1 ASN 3 N 0.0049 0.0015 -0.0032 2 ASN 3 HN 0.0025 0.0024 -0.0037 3 ASN 3 CA 0.0078 -0.0006 -0.0020 4 ASN 3 HA 0.0093 -0.0023 -0.0011 5 ASN 3 CB 0.0058 -0.0028 -0.0008 6 ASN 3 HB1 0.0080 -0.0044 0.0001 7 ASN 3 HB2 0.0041 -0.0011 -0.0018 8 ASN 3 CG 0.0028 -0.0055 0.0007 9 ASN 3 OD1 0.0040 -0.0084 0.0023 10 ASN 3 ND2 -0.0012 -0.0046 0.0002 11 ASN 3 HD21 -0.0031 -0.0062 0.0011 12 ASN 3 HD22 -0.0019 -0.0020 -0.0013 13 ASN 3 C 0.0113 0.0017 -0.0033 14 ASN 3 O 0.0113 0.0049 -0.0051 15 ARG 4 N 0.0113 -0.0032 -0.0029 16 ARG 4 HN 0.0113 -0.0036 -0.0022 17 ARG 4 CA 0.0123 -0.0025 -0.0031 18 ARG 4 HA 0.0122 -0.0023 -0.0038 19 ARG 4 CB 0.0128 -0.0027 -0.0020 20 ARG 4 HB1 0.0135 -0.0021 -0.0021 21 ARG 4 HB2 0.0131 -0.0028 -0.0013 22 ARG 4 CG 0.0121 -0.0033 -0.0016 23 ARG 4 HG1 0.0126 -0.0034 -0.0008 24 ARG 4 HG2 0.0115 -0.0039 -0.0013 25 ARG 4 CD 0.0117 -0.0033 -0.0024 26 ARG 4 HD1 0.0111 -0.0033 -0.0032 27 ARG 4 HD2 0.0123 -0.0027 -0.0027 28 ARG 4 NE 0.0111 -0.0039 -0.0018 29 ARG 4 HE 0.0113 -0.0042 -0.0010 30 ARG 4 CZ 0.0103 -0.0043 -0.0023 31 ARG 4 NH1 0.0099 -0.0040 -0.0034 32 ARG 4 HH11 0.0101 -0.0036 -0.0039 33 ARG 4 HH12 0.0092 -0.0043 -0.0038 34 ARG 4 NH2 0.0098 -0.0049 -0.0017 35 ARG 4 HH21 0.0092 -0.0051 -0.0021 36 ARG 4 HH22 0.0101 -0.0051 -0.0009 37 ARG 4 C 0.0131 -0.0019 -0.0032 38 ARG 4 O 0.0138 -0.0012 -0.0036 39 ALA 5 N 0.0142 0.0013 -0.0025 40 ALA 5 HN 0.0130 0.0003 -0.0020 41 ALA 5 CA 0.0146 0.0014 -0.0024 42 ALA 5 HA 0.0162 0.0024 -0.0027 43 ALA 5 CB 0.0149 -0.0005 -0.0009 44 ALA 5 HB1 0.0152 -0.0004 -0.0009 45 ALA 5 HB2 0.0164 -0.0010 -0.0002 46 ALA 5 HB3 0.0134 -0.0016 -0.0006 47 ALA 5 C 0.0127 0.0022 -0.0036 48 ALA 5 O 0.0108 0.0018 -0.0038 49 PHE 6 N 0.0074 0.0042 -0.0025 50 PHE 6 HN 0.0095 0.0046 -0.0020 51 PHE 6 CA 0.0059 0.0053 -0.0045 52 PHE 6 HA 0.0036 0.0046 -0.0047 53 PHE 6 CB 0.0066 0.0075 -0.0068 54 PHE 6 HB1 0.0059 0.0085 -0.0084 55 PHE 6 HB2 0.0089 0.0082 -0.0066 56 PHE 6 CG 0.0050 0.0075 -0.0075 57 PHE 6 CD1 0.0060 0.0070 -0.0065 58 PHE 6 HD1 0.0081 0.0067 -0.0052 59 PHE 6 CE1 0.0044 0.0068 -0.0069 60 PHE 6 HE1 0.0052 0.0064 -0.0061 61 PHE 6 CZ 0.0018 0.0071 -0.0085 62 PHE 6 HZ 0.0005 0.0069 -0.0089 63 PHE 6 CD2 0.0023 0.0078 -0.0092 64 PHE 6 HD2 0.0015 0.0082 -0.0100 65 PHE 6 CE2 0.0007 0.0076 -0.0097 66 PHE 6 HE2 -0.0013 0.0079 -0.0109 67 PHE 6 C 0.0062 0.0054 -0.0044 68 PHE 6 O 0.0085 0.0053 -0.0033 69 LYS 7 N 0.0043 0.0107 -0.0028 70 LYS 7 HN 0.0019 0.0107 -0.0039 71 LYS 7 CA 0.0050 0.0106 -0.0024 72 LYS 7 HA 0.0077 0.0107 -0.0013 73 LYS 7 CB 0.0025 0.0090 -0.0001 74 LYS 7 HB1 0.0031 0.0080 0.0025 75 LYS 7 HB2 0.0033 0.0091 0.0001 76 LYS 7 CG -0.0015 0.0086 -0.0011 77 LYS 7 HG1 -0.0019 0.0098 -0.0038 78 LYS 7 HG2 -0.0023 0.0082 -0.0006 79 LYS 7 CD -0.0037 0.0074 0.0006 80 LYS 7 HD1 -0.0037 0.0061 0.0032 81 LYS 7 HD2 -0.0023 0.0078 0.0004 82 LYS 7 CE -0.0075 0.0073 -0.0011 83 LYS 7 HE1 -0.0087 0.0066 -0.0001 84 LYS 7 HE2 -0.0075 0.0086 -0.0038 85 LYS 7 NZ -0.0099 0.0065 -0.0004 86 LYS 7 HZ1 -0.0107 0.0052 0.0019 87 LYS 7 HZ2 -0.0086 0.0069 -0.0006 88 LYS 7 HZ3 -0.0121 0.0068 -0.0022 89 LYS 7 C 0.0048 0.0121 -0.0056 90 LYS 7 O 0.0031 0.0129 -0.0081 91 SER 8 N 0.0042 0.0124 -0.0026 92 SER 8 HN 0.0052 0.0119 -0.0010 93 SER 8 CA 0.0053 0.0119 -0.0039 94 SER 8 HA 0.0039 0.0125 -0.0051 95 SER 8 CB 0.0076 0.0109 -0.0059 96 SER 8 HB1 0.0069 0.0112 -0.0076 97 SER 8 HB2 0.0084 0.0106 -0.0070 98 SER 8 OG 0.0097 0.0100 -0.0045 99 SER 8 HG1 0.0090 0.0103 -0.0037 100 SER 8 C 0.0063 0.0115 -0.0016 101 SER 8 O 0.0066 0.0113 0.0008 102 HIS 9 N 0.0062 0.0128 0.0003 103 HIS 9 HN 0.0060 0.0127 -0.0018 104 HIS 9 CA 0.0075 0.0124 0.0025 105 HIS 9 HA 0.0074 0.0123 0.0015 106 HIS 9 CB 0.0105 0.0108 0.0030 107 HIS 9 HB1 0.0114 0.0105 0.0047 108 HIS 9 HB2 0.0107 0.0108 0.0038 109 HIS 9 CD2 0.0129 0.0090 -0.0017 110 HIS 9 HD2 0.0131 0.0090 -0.0016 111 HIS 9 CG 0.0119 0.0098 0.0002 112 HIS 9 NE2 0.0138 0.0083 -0.0041 113 HIS 9 HE2 0.0146 0.0077 -0.0060 114 HIS 9 ND1 0.0120 0.0096 -0.0009 115 HIS 9 HD1 0.0114 0.0100 0.0001 116 HIS 9 CE1 0.0132 0.0087 -0.0035 117 HIS 9 HE1 0.0136 0.0083 -0.0050 118 HIS 9 C 0.0060 0.0135 0.0054 119 HIS 9 O 0.0038 0.0146 0.0054 120 HIS 10 N 0.0111 0.0157 0.0156 121 HIS 10 HN 0.0141 0.0119 0.0145 122 HIS 10 CA 0.0085 0.0163 0.0214 123 HIS 10 HA 0.0053 0.0200 0.0231 124 HIS 10 CB 0.0103 0.0109 0.0268 125 HIS 10 HB1 0.0082 0.0116 0.0313 126 HIS 10 HB2 0.0134 0.0072 0.0254 127 HIS 10 CD2 0.0141 0.0048 0.0280 128 HIS 10 HD2 0.0174 0.0012 0.0259 129 HIS 10 CG 0.0107 0.0095 0.0285 130 HIS 10 NE2 0.0127 0.0052 0.0312 131 HIS 10 HE2 0.0144 0.0023 0.0319 132 HIS 10 ND1 0.0071 0.0128 0.0318 133 HIS 10 HD1 0.0042 0.0165 0.0330 134 HIS 10 CE1 0.0085 0.0101 0.0334 135 HIS 10 HE1 0.0064 0.0115 0.0361 136 HIS 10 C 0.0086 0.0167 0.0203 137 HIS 10 O 0.0071 0.0164 0.0249 138 GLY 11 N 0.0089 0.0114 0.0102 139 GLY 11 HN 0.0096 0.0118 0.0080 140 GLY 11 CA 0.0082 0.0113 0.0115 141 GLY 11 HA1 0.0074 0.0109 0.0139 142 GLY 11 HA2 0.0065 0.0123 0.0101 143 GLY 11 C 0.0109 0.0104 0.0112 144 GLY 11 O 0.0105 0.0103 0.0119 145 HIS 12 N 0.0107 0.0110 0.0129 146 HIS 12 HN 0.0117 0.0103 0.0131 147 HIS 12 CA 0.0138 0.0092 0.0107 148 HIS 12 HA 0.0141 0.0087 0.0132 149 HIS 12 CB 0.0181 0.0065 0.0095 150 HIS 12 HB1 0.0201 0.0053 0.0072 151 HIS 12 HB2 0.0177 0.0069 0.0074 152 HIS 12 CD2 0.0248 0.0017 0.0145 153 HIS 12 HD2 0.0272 0.0003 0.0119 154 HIS 12 CG 0.0206 0.0045 0.0139 155 HIS 12 NE2 0.0255 0.0008 0.0193 156 HIS 12 HE2 0.0282 -0.0011 0.0209 157 HIS 12 ND1 0.0187 0.0053 0.0182 158 HIS 12 HD1 0.0157 0.0073 0.0188 159 HIS 12 CE1 0.0217 0.0031 0.0214 160 HIS 12 HE1 0.0213 0.0031 0.0252 161 HIS 12 C 0.0123 0.0106 0.0058 162 HIS 12 O 0.0101 0.0122 0.0030 163 PHE 13 N 0.0182 0.0077 0.0019 164 PHE 13 HN 0.0194 0.0078 0.0033 165 PHE 13 CA 0.0163 0.0077 0.0005 166 PHE 13 HA 0.0145 0.0079 -0.0002 167 PHE 13 CB 0.0155 0.0083 0.0025 168 PHE 13 HB1 0.0138 0.0084 0.0016 169 PHE 13 HB2 0.0172 0.0081 0.0031 170 PHE 13 CG 0.0145 0.0090 0.0051 171 PHE 13 CD1 0.0122 0.0094 0.0050 172 PHE 13 HD1 0.0111 0.0092 0.0031 173 PHE 13 CE1 0.0113 0.0100 0.0073 174 PHE 13 HE1 0.0096 0.0103 0.0072 175 PHE 13 CZ 0.0127 0.0103 0.0098 176 PHE 13 HZ 0.0120 0.0108 0.0117 177 PHE 13 CD2 0.0158 0.0093 0.0076 178 PHE 13 HD2 0.0176 0.0090 0.0077 179 PHE 13 CE2 0.0149 0.0099 0.0100 180 PHE 13 HE2 0.0160 0.0101 0.0119 181 PHE 13 C 0.0176 0.0070 -0.0019 182 PHE 13 O 0.0200 0.0066 -0.0019 183 LEU 14 N 0.0088 0.0039 -0.0040 184 LEU 14 HN 0.0074 0.0043 -0.0040 185 LEU 14 CA 0.0103 0.0044 -0.0057 186 LEU 14 HA 0.0114 0.0041 -0.0058 187 LEU 14 CB 0.0092 0.0057 -0.0075 188 LEU 14 HB1 0.0105 0.0061 -0.0087 189 LEU 14 HB2 0.0082 0.0060 -0.0074 190 LEU 14 CG 0.0080 0.0063 -0.0077 191 LEU 14 HG 0.0066 0.0060 -0.0066 192 LEU 14 CD1 0.0071 0.0076 -0.0096 193 LEU 14 HD11 0.0084 0.0079 -0.0108 194 LEU 14 HD12 0.0061 0.0080 -0.0098 195 LEU 14 HD13 0.0061 0.0079 -0.0096 196 LEU 14 CD2 0.0093 0.0059 -0.0077 197 LEU 14 HD21 0.0097 0.0049 -0.0063 198 LEU 14 HD22 0.0083 0.0063 -0.0080 199 LEU 14 HD23 0.0107 0.0061 -0.0088 200 LEU 14 C 0.0115 0.0039 -0.0054 201 LEU 14 O 0.0107 0.0038 -0.0049 202 SER 15 N 0.0146 0.0023 -0.0057 203 SER 15 HN 0.0147 0.0017 -0.0054 204 SER 15 CA 0.0134 0.0029 -0.0062 205 SER 15 HA 0.0132 0.0032 -0.0064 206 SER 15 CB 0.0135 0.0041 -0.0065 207 SER 15 HB1 0.0126 0.0044 -0.0069 208 SER 15 HB2 0.0139 0.0038 -0.0063 209 SER 15 OG 0.0142 0.0050 -0.0066 210 SER 15 HG1 0.0149 0.0047 -0.0063 211 SER 15 C 0.0123 0.0020 -0.0063 212 SER 15 O 0.0125 0.0012 -0.0060 213 ALA 16 N 0.0058 0.0001 -0.0066 214 ALA 16 HN 0.0058 0.0006 -0.0069 215 ALA 16 CA 0.0034 -0.0006 -0.0054 216 ALA 16 HA 0.0036 -0.0013 -0.0050 217 ALA 16 CB 0.0028 -0.0025 -0.0040 218 ALA 16 HB1 0.0043 -0.0041 -0.0038 219 ALA 16 HB2 0.0025 -0.0018 -0.0043 220 ALA 16 HB3 0.0010 -0.0032 -0.0030 221 ALA 16 C 0.0013 0.0016 -0.0057 222 ALA 16 O 0.0009 0.0031 -0.0063 223 GLU 17 N -0.0021 0.0017 -0.0072 224 GLU 17 HN -0.0016 -0.0002 -0.0066 225 GLU 17 CA -0.0039 0.0025 -0.0080 226 GLU 17 HA -0.0050 0.0041 -0.0087 227 GLU 17 CB -0.0026 0.0034 -0.0078 228 GLU 17 HB1 -0.0041 0.0033 -0.0082 229 GLU 17 HB2 -0.0011 0.0019 -0.0069 230 GLU 17 CG -0.0013 0.0063 -0.0081 231 GLU 17 HG1 0.0003 0.0065 -0.0076 232 GLU 17 HG2 -0.0027 0.0077 -0.0089 233 GLU 17 CD -0.0002 0.0068 -0.0078 234 GLU 17 OE1 0.0020 0.0081 -0.0075 235 GLU 17 OE2 -0.0013 0.0056 -0.0079 236 GLU 17 C -0.0059 0.0002 -0.0081 237 GLU 17 O -0.0052 -0.0019 -0.0073 238 GLY 18 N -0.0093 0.0015 -0.0078 239 GLY 18 HN -0.0086 0.0017 -0.0092 240 GLY 18 CA -0.0117 0.0016 -0.0057 241 GLY 18 HA1 -0.0136 0.0023 -0.0062 242 GLY 18 HA2 -0.0120 0.0018 -0.0059 243 GLY 18 C -0.0112 0.0006 -0.0025 244 GLY 18 O -0.0095 -0.0002 -0.0012 245 GLU 19 N -0.0119 0.0017 -0.0033 246 GLU 19 HN -0.0131 0.0037 -0.0052 247 GLU 19 CA -0.0118 0.0006 -0.0007 248 GLU 19 HA -0.0109 -0.0013 0.0017 249 GLU 19 CB -0.0147 0.0033 0.0012 250 GLU 19 HB1 -0.0145 0.0025 0.0032 251 GLU 19 HB2 -0.0156 0.0053 -0.0012 252 GLU 19 CG -0.0167 0.0047 0.0038 253 GLU 19 HG1 -0.0170 0.0057 0.0021 254 GLU 19 HG2 -0.0158 0.0029 0.0063 255 GLU 19 CD -0.0195 0.0074 0.0056 256 GLU 19 OE1 -0.0196 0.0071 0.0069 257 GLU 19 OE2 -0.0216 0.0098 0.0058 258 GLU 19 C -0.0100 -0.0007 -0.0028 259 GLU 19 O -0.0100 -0.0013 -0.0010 260 ALA 20 N -0.0067 -0.0014 -0.0039 261 ALA 20 HN -0.0068 -0.0005 -0.0047 262 ALA 20 CA -0.0052 -0.0020 -0.0042 263 ALA 20 HA -0.0049 -0.0031 -0.0033 264 ALA 20 CB -0.0055 -0.0012 -0.0048 265 ALA 20 HB1 -0.0044 -0.0016 -0.0049 266 ALA 20 HB2 -0.0067 -0.0013 -0.0040 267 ALA 20 HB3 -0.0057 0.0000 -0.0058 268 ALA 20 C -0.0035 -0.0018 -0.0052 269 ALA 20 O -0.0035 -0.0011 -0.0059 270 VAL 21 N -0.0008 -0.0014 -0.0060 271 VAL 21 HN -0.0006 -0.0023 -0.0056 272 VAL 21 CA 0.0008 -0.0009 -0.0065 273 VAL 21 HA 0.0004 0.0001 -0.0069 274 VAL 21 CB 0.0016 -0.0023 -0.0060 275 VAL 21 HB 0.0021 -0.0033 -0.0057 276 VAL 21 CG1 0.0032 -0.0017 -0.0065 277 VAL 21 HG11 0.0042 -0.0013 -0.0069 278 VAL 21 HG12 0.0027 -0.0008 -0.0069 279 VAL 21 HG13 0.0038 -0.0028 -0.0062 280 VAL 21 CG2 0.0003 -0.0030 -0.0055 281 VAL 21 HG21 0.0009 -0.0040 -0.0052 282 VAL 21 HG22 -0.0003 -0.0020 -0.0058 283 VAL 21 HG23 -0.0008 -0.0036 -0.0050 284 VAL 21 C 0.0020 -0.0004 -0.0069 285 VAL 21 O 0.0022 -0.0012 -0.0066 286 LYS 22 N 0.0077 0.0003 -0.0062 287 LYS 22 HN 0.0067 0.0013 -0.0059 288 LYS 22 CA 0.0094 0.0004 -0.0051 289 LYS 22 HA 0.0103 -0.0007 -0.0055 290 LYS 22 CB 0.0100 0.0008 -0.0044 291 LYS 22 HB1 0.0099 -0.0000 -0.0052 292 LYS 22 HB2 0.0114 0.0008 -0.0037 293 LYS 22 CG 0.0090 0.0024 -0.0037 294 LYS 22 HG1 0.0095 0.0032 -0.0026 295 LYS 22 HG2 0.0077 0.0027 -0.0041 296 LYS 22 CD 0.0087 0.0025 -0.0037 297 LYS 22 HD1 0.0078 0.0037 -0.0032 298 LYS 22 HD2 0.0082 0.0017 -0.0047 299 LYS 22 CE 0.0104 0.0024 -0.0028 300 LYS 22 HE1 0.0113 0.0013 -0.0033 301 LYS 22 HE2 0.0110 0.0032 -0.0018 302 LYS 22 NZ 0.0099 0.0029 -0.0027 303 LYS 22 HZ1 0.0109 0.0030 -0.0020 304 LYS 22 HZ2 0.0093 0.0022 -0.0036 305 LYS 22 HZ3 0.0089 0.0039 -0.0024 306 LYS 22 C 0.0094 0.0015 -0.0042 307 LYS 22 O 0.0081 0.0025 -0.0041 308 THR 23 N 0.0176 0.0043 -0.0036 309 THR 23 HN 0.0192 0.0032 -0.0039 310 THR 23 CA 0.0170 0.0057 -0.0014 311 THR 23 HA 0.0151 0.0066 -0.0018 312 THR 23 CB 0.0182 0.0051 -0.0009 313 THR 23 HB 0.0202 0.0041 -0.0006 314 THR 23 OG1 0.0175 0.0046 -0.0031 315 THR 23 HG1 0.0185 0.0042 -0.0026 316 THR 23 CG2 0.0175 0.0066 0.0013 317 THR 23 HG21 0.0183 0.0062 0.0015 318 THR 23 HG22 0.0182 0.0069 0.0031 319 THR 23 HG23 0.0156 0.0076 0.0010 320 THR 23 C 0.0178 0.0063 0.0009 321 THR 23 O 0.0196 0.0053 0.0012 322 HIS 24 N 0.0218 0.0048 0.0035 323 HIS 24 HN 0.0208 0.0078 0.0032 324 HIS 24 CA 0.0223 0.0024 0.0046 325 HIS 24 HA 0.0231 -0.0008 0.0056 326 HIS 24 CB 0.0234 0.0026 0.0008 327 HIS 24 HB1 0.0226 0.0059 -0.0003 328 HIS 24 HB2 0.0248 0.0013 -0.0017 329 HIS 24 CD2 0.0243 0.0011 -0.0002 330 HIS 24 HD2 0.0240 0.0038 -0.0023 331 HIS 24 CG 0.0241 0.0003 0.0014 332 HIS 24 NE2 0.0250 -0.0022 0.0012 333 HIS 24 HE2 0.0255 -0.0026 0.0003 334 HIS 24 ND1 0.0246 -0.0035 0.0039 335 HIS 24 HD1 0.0246 -0.0049 0.0055 336 HIS 24 CE1 0.0252 -0.0048 0.0036 337 HIS 24 HE1 0.0258 -0.0077 0.0051 338 HIS 24 C 0.0205 0.0040 0.0083 339 HIS 24 O 0.0191 0.0077 0.0087 340 HIS 25 N 0.0323 0.0006 0.0194 341 HIS 25 HN 0.0350 -0.0051 0.0187 342 HIS 25 CA 0.0278 0.0006 0.0264 343 HIS 25 HA 0.0242 0.0058 0.0288 344 HIS 25 CB 0.0273 -0.0076 0.0323 345 HIS 25 HB1 0.0262 -0.0078 0.0342 346 HIS 25 HB2 0.0242 -0.0077 0.0373 347 HIS 25 CD2 0.0341 -0.0206 0.0299 348 HIS 25 HD2 0.0322 -0.0201 0.0326 349 HIS 25 CG 0.0324 -0.0153 0.0292 350 HIS 25 NE2 0.0390 -0.0270 0.0263 351 HIS 25 HE2 0.0413 -0.0318 0.0256 352 HIS 25 ND1 0.0361 -0.0184 0.0254 353 HIS 25 HD1 0.0359 -0.0159 0.0241 354 HIS 25 CE1 0.0400 -0.0254 0.0237 355 HIS 25 HE1 0.0436 -0.0293 0.0205 356 HIS 25 C 0.0283 0.0017 0.0249 357 HIS 25 O 0.0243 0.0047 0.0294 358 GLY 26 N 0.0284 -0.0033 0.0169 359 GLY 26 HN 0.0302 -0.0069 0.0136 360 GLY 26 CA 0.0285 -0.0002 0.0136 361 GLY 26 HA1 0.0269 0.0063 0.0136 362 GLY 26 HA2 0.0307 -0.0023 0.0077 363 GLY 26 C 0.0280 -0.0029 0.0180 364 GLY 26 O 0.0284 -0.0092 0.0222 365 HIS 27 N 0.0336 0.0127 0.0138 366 HIS 27 HN 0.0357 0.0238 0.0082 367 HIS 27 CA 0.0339 0.0138 0.0120 368 HIS 27 HA 0.0361 0.0290 0.0133 369 HIS 27 CB 0.0310 0.0032 0.0273 370 HIS 27 HB1 0.0316 0.0057 0.0246 371 HIS 27 HB2 0.0286 -0.0125 0.0266 372 HIS 27 CD2 0.0277 0.0015 0.0627 373 HIS 27 HD2 0.0253 -0.0132 0.0640 374 HIS 27 CG 0.0304 0.0106 0.0472 375 HIS 27 NE2 0.0286 0.0152 0.0771 376 HIS 27 HE2 0.0272 0.0136 0.0902 377 HIS 27 ND1 0.0329 0.0297 0.0517 378 HIS 27 HD1 0.0352 0.0396 0.0430 379 HIS 27 CE1 0.0317 0.0319 0.0698 380 HIS 27 HE1 0.0331 0.0455 0.0778 381 HIS 27 C 0.0346 0.0074 -0.0084 382 HIS 27 O 0.0330 -0.0068 -0.0150 383 HIS 28 N 0.0465 0.0102 -0.0308 384 HIS 28 HN 0.0518 0.0185 -0.0279 385 HIS 28 CA 0.0455 0.0085 -0.0475 386 HIS 28 HA 0.0513 0.0173 -0.0529 387 HIS 28 CB 0.0382 -0.0031 -0.0561 388 HIS 28 HB1 0.0397 -0.0007 -0.0554 389 HIS 28 HB2 0.0383 -0.0032 -0.0689 390 HIS 28 CD2 0.0237 -0.0252 -0.0445 391 HIS 28 HD2 0.0249 -0.0233 -0.0428 392 HIS 28 CG 0.0291 -0.0169 -0.0500 393 HIS 28 NE2 0.0157 -0.0375 -0.0410 394 HIS 28 HE2 0.0105 -0.0453 -0.0369 395 HIS 28 ND1 0.0243 -0.0244 -0.0500 396 HIS 28 HD1 0.0262 -0.0215 -0.0535 397 HIS 28 CE1 0.0163 -0.0365 -0.0444 398 HIS 28 HE1 0.0114 -0.0441 -0.0424 399 HIS 28 C 0.0457 0.0086 -0.0526 400 HIS 28 O 0.0486 0.0128 -0.0657 401 ASP 29 N 0.0336 -0.0020 -0.0190 402 ASP 29 HN 0.0322 -0.0027 -0.0171 403 ASP 29 CA 0.0336 -0.0019 -0.0180 404 ASP 29 HA 0.0327 -0.0027 -0.0207 405 ASP 29 CB 0.0310 -0.0032 -0.0143 406 ASP 29 HB1 0.0309 -0.0032 -0.0134 407 ASP 29 HB2 0.0317 -0.0026 -0.0116 408 ASP 29 CG 0.0272 -0.0055 -0.0154 409 ASP 29 OD1 0.0249 -0.0066 -0.0125 410 ASP 29 OD2 0.0265 -0.0062 -0.0192 411 ASP 29 C 0.0374 0.0003 -0.0172 412 ASP 29 O 0.0396 0.0018 -0.0153 413 HIS 30 N 0.0300 -0.0073 -0.0128 414 HIS 30 HN 0.0297 -0.0061 -0.0119 415 HIS 30 CA 0.0371 -0.0084 -0.0089 416 HIS 30 HA 0.0379 -0.0117 -0.0116 417 HIS 30 CB 0.0441 -0.0113 -0.0069 418 HIS 30 HB1 0.0494 -0.0122 -0.0041 419 HIS 30 HB2 0.0436 -0.0078 -0.0037 420 HIS 30 CD2 0.0443 -0.0192 -0.0146 421 HIS 30 HD2 0.0433 -0.0162 -0.0123 422 HIS 30 CG 0.0448 -0.0177 -0.0127 423 HIS 30 NE2 0.0456 -0.0258 -0.0202 424 HIS 30 HE2 0.0454 -0.0284 -0.0230 425 HIS 30 ND1 0.0464 -0.0231 -0.0170 426 HIS 30 HD1 0.0472 -0.0234 -0.0167 427 HIS 30 CE1 0.0468 -0.0279 -0.0214 428 HIS 30 HE1 0.0478 -0.0329 -0.0257 429 HIS 30 C 0.0367 -0.0018 -0.0026 430 HIS 30 O 0.0338 0.0034 0.0004 431 HIS 31 N 0.0240 0.0023 -0.0057 432 HIS 31 HN 0.0243 0.0032 -0.0056 433 HIS 31 CA 0.0239 0.0025 -0.0046 434 HIS 31 HA 0.0235 0.0013 -0.0040 435 HIS 31 CB 0.0240 0.0039 -0.0032 436 HIS 31 HB1 0.0240 0.0042 -0.0025 437 HIS 31 HB2 0.0245 0.0051 -0.0039 438 HIS 31 CD2 0.0237 0.0037 -0.0019 439 HIS 31 HD2 0.0240 0.0042 -0.0029 440 HIS 31 CG 0.0237 0.0035 -0.0019 441 HIS 31 NE2 0.0233 0.0033 -0.0003 442 HIS 31 HE2 0.0233 0.0032 0.0001 443 HIS 31 ND1 0.0233 0.0029 -0.0004 444 HIS 31 HD1 0.0231 0.0027 0.0000 445 HIS 31 CE1 0.0231 0.0028 0.0006 446 HIS 31 HE1 0.0227 0.0024 0.0019 447 HIS 31 C 0.0242 0.0028 -0.0056 448 HIS 31 O 0.0246 0.0035 -0.0069 449 THR 32 N 0.0148 0.0002 -0.0056 450 THR 32 HN 0.0160 0.0003 -0.0060 451 THR 32 CA 0.0138 -0.0018 -0.0050 452 THR 32 HA 0.0123 -0.0014 -0.0045 453 THR 32 CB 0.0141 -0.0029 -0.0049 454 THR 32 HB 0.0157 -0.0033 -0.0054 455 THR 32 OG1 0.0134 -0.0017 -0.0049 456 THR 32 HG1 0.0135 -0.0002 -0.0051 457 THR 32 CG2 0.0130 -0.0049 -0.0042 458 THR 32 HG21 0.0131 -0.0057 -0.0042 459 THR 32 HG22 0.0135 -0.0061 -0.0042 460 THR 32 HG23 0.0113 -0.0046 -0.0038 461 THR 32 C 0.0146 -0.0032 -0.0050 462 THR 32 O 0.0164 -0.0036 -0.0055 463 HIS 33 N 0.0140 -0.0058 -0.0021 464 HIS 33 HN 0.0136 -0.0054 -0.0013 465 HIS 33 CA 0.0142 -0.0071 -0.0021 466 HIS 33 HA 0.0146 -0.0074 -0.0030 467 HIS 33 CB 0.0140 -0.0078 -0.0014 468 HIS 33 HB1 0.0142 -0.0088 -0.0014 469 HIS 33 HB2 0.0136 -0.0075 -0.0005 470 HIS 33 CD2 0.0144 -0.0068 -0.0029 471 HIS 33 HD2 0.0146 -0.0063 -0.0036 472 HIS 33 CG 0.0142 -0.0075 -0.0020 473 HIS 33 NE2 0.0144 -0.0068 -0.0030 474 HIS 33 HE2 0.0146 -0.0064 -0.0035 475 HIS 33 ND1 0.0140 -0.0080 -0.0014 476 HIS 33 HD1 0.0138 -0.0085 -0.0007 477 HIS 33 CE1 0.0142 -0.0075 -0.0020 478 HIS 33 HE1 0.0141 -0.0077 -0.0018 479 HIS 33 C 0.0140 -0.0075 -0.0016 480 HIS 33 O 0.0136 -0.0071 -0.0006 481 PHE 34 N 0.0043 -0.0029 -0.0034 482 PHE 34 HN 0.0059 -0.0029 -0.0043 483 PHE 34 CA 0.0039 -0.0053 -0.0029 484 PHE 34 HA 0.0024 -0.0049 -0.0021 485 PHE 34 CB 0.0060 -0.0064 -0.0039 486 PHE 34 HB1 0.0057 -0.0083 -0.0035 487 PHE 34 HB2 0.0076 -0.0066 -0.0047 488 PHE 34 CG 0.0065 -0.0045 -0.0044 489 PHE 34 CD1 0.0050 -0.0043 -0.0036 490 PHE 34 HD1 0.0034 -0.0054 -0.0026 491 PHE 34 CE1 0.0055 -0.0026 -0.0041 492 PHE 34 HE1 0.0043 -0.0025 -0.0035 493 PHE 34 CZ 0.0075 -0.0011 -0.0054 494 PHE 34 HZ 0.0079 0.0002 -0.0057 495 PHE 34 CD2 0.0085 -0.0029 -0.0057 496 PHE 34 HD2 0.0097 -0.0031 -0.0063 497 PHE 34 CE2 0.0090 -0.0013 -0.0062 498 PHE 34 HE2 0.0105 -0.0001 -0.0071 499 PHE 34 C 0.0031 -0.0075 -0.0022 500 PHE 34 O 0.0043 -0.0083 -0.0027 501 HIS 35 N 0.0013 -0.0140 0.0006 502 HIS 35 HN 0.0010 -0.0139 0.0007 503 HIS 35 CA 0.0012 -0.0143 0.0009 504 HIS 35 HA 0.0015 -0.0144 0.0007 505 HIS 35 CB 0.0008 -0.0142 0.0010 506 HIS 35 HB1 0.0008 -0.0145 0.0012 507 HIS 35 HB2 0.0005 -0.0140 0.0011 508 HIS 35 CD2 0.0008 -0.0134 0.0006 509 HIS 35 HD2 0.0006 -0.0132 0.0006 510 HIS 35 CG 0.0009 -0.0138 0.0008 511 HIS 35 NE2 0.0008 -0.0132 0.0004 512 HIS 35 HE2 0.0008 -0.0128 0.0002 513 HIS 35 ND1 0.0010 -0.0139 0.0007 514 HIS 35 HD1 0.0011 -0.0142 0.0009 515 HIS 35 CE1 0.0010 -0.0135 0.0005 516 HIS 35 HE1 0.0011 -0.0134 0.0004 517 HIS 35 C 0.0012 -0.0147 0.0011 518 HIS 35 O 0.0009 -0.0147 0.0013 519 VAL 36 N -0.0060 -0.0056 0.0014 520 VAL 36 HN -0.0074 -0.0065 0.0019 521 VAL 36 CA -0.0062 -0.0046 -0.0008 522 VAL 36 HA -0.0049 -0.0036 -0.0015 523 VAL 36 CB -0.0084 -0.0049 -0.0021 524 VAL 36 HB -0.0098 -0.0059 -0.0013 525 VAL 36 CG1 -0.0087 -0.0038 -0.0043 526 VAL 36 HG11 -0.0088 -0.0039 -0.0043 527 VAL 36 HG12 -0.0073 -0.0028 -0.0051 528 VAL 36 HG13 -0.0102 -0.0040 -0.0053 529 VAL 36 CG2 -0.0085 -0.0049 -0.0022 530 VAL 36 HG21 -0.0072 -0.0039 -0.0031 531 VAL 36 HG22 -0.0084 -0.0056 -0.0007 532 VAL 36 HG23 -0.0101 -0.0051 -0.0032 533 VAL 36 C -0.0060 -0.0046 -0.0006 534 VAL 36 O -0.0072 -0.0056 0.0003 535 GLU 37 N -0.0115 -0.0098 0.0019 536 GLU 37 HN -0.0103 -0.0089 0.0010 537 GLU 37 CA -0.0105 -0.0093 0.0014 538 GLU 37 HA -0.0119 -0.0104 0.0025 539 GLU 37 CB -0.0068 -0.0092 0.0025 540 GLU 37 HB1 -0.0052 -0.0079 0.0013 541 GLU 37 HB2 -0.0064 -0.0106 0.0047 542 GLU 37 CG -0.0055 -0.0089 0.0025 543 GLU 37 HG1 -0.0071 -0.0101 0.0036 544 GLU 37 HG2 -0.0055 -0.0074 0.0004 545 GLU 37 CD -0.0020 -0.0092 0.0040 546 GLU 37 OE1 0.0004 -0.0078 0.0029 547 GLU 37 OE2 -0.0016 -0.0109 0.0065 548 GLU 37 C -0.0112 -0.0072 -0.0016 549 GLU 37 O -0.0105 -0.0058 -0.0034 550 ASN 38 N -0.0185 -0.0044 -0.0025 551 ASN 38 HN -0.0197 -0.0063 0.0006 552 ASN 38 CA -0.0199 -0.0010 -0.0089 553 ASN 38 HA -0.0208 0.0002 -0.0113 554 ASN 38 CB -0.0269 -0.0014 -0.0102 555 ASN 38 HB1 -0.0312 -0.0024 -0.0097 556 ASN 38 HB2 -0.0274 0.0011 -0.0149 557 ASN 38 CG -0.0275 -0.0041 -0.0057 558 ASN 38 OD1 -0.0236 -0.0034 -0.0057 559 ASN 38 ND2 -0.0326 -0.0071 -0.0019 560 ASN 38 HD21 -0.0330 -0.0087 0.0009 561 ASN 38 HD22 -0.0359 -0.0076 -0.0020 562 ASN 38 C -0.0138 0.0017 -0.0119 563 ASN 38 O -0.0096 0.0008 -0.0090 564 HIS 39 N -0.0159 0.0056 -0.0118 565 HIS 39 HN -0.0192 0.0065 -0.0125 566 HIS 39 CA -0.0115 0.0079 -0.0147 567 HIS 39 HA -0.0093 0.0079 -0.0150 568 HIS 39 CB -0.0075 0.0065 -0.0136 569 HIS 39 HB1 -0.0047 0.0086 -0.0161 570 HIS 39 HB2 -0.0098 0.0059 -0.0127 571 HIS 39 CD2 -0.0046 -0.0002 -0.0062 572 HIS 39 HD2 -0.0079 -0.0015 -0.0044 573 HIS 39 CG -0.0041 0.0033 -0.0102 574 HIS 39 NE2 -0.0002 -0.0020 -0.0045 575 HIS 39 HE2 0.0004 -0.0046 -0.0015 576 HIS 39 ND1 0.0007 0.0037 -0.0110 577 HIS 39 HD1 0.0022 0.0060 -0.0137 578 HIS 39 CE1 0.0029 0.0005 -0.0075 579 HIS 39 HE1 0.0067 -0.0001 -0.0071 580 HIS 39 C -0.0136 0.0117 -0.0189 581 HIS 39 O -0.0113 0.0136 -0.0213 582 GLY 40 N -0.0223 0.0253 -0.0305 583 GLY 40 HN -0.0257 0.0248 -0.0274 584 GLY 40 CA -0.0262 0.0312 -0.0362 585 GLY 40 HA1 -0.0211 0.0320 -0.0409 586 GLY 40 HA2 -0.0301 0.0348 -0.0386 587 GLY 40 C -0.0326 0.0315 -0.0320 588 GLY 40 O -0.0376 0.0294 -0.0254 589 GLY 41 N -0.0280 0.0275 -0.0279 590 GLY 41 HN -0.0258 0.0267 -0.0331 591 GLY 41 CA -0.0299 0.0279 -0.0230 592 GLY 41 HA1 -0.0288 0.0277 -0.0262 593 GLY 41 HA2 -0.0345 0.0316 -0.0211 594 GLY 41 C -0.0273 0.0236 -0.0158 595 GLY 41 O -0.0296 0.0245 -0.0105 596 LYS 42 N -0.0139 0.0116 -0.0086 597 LYS 42 HN -0.0130 0.0114 -0.0102 598 LYS 42 CA -0.0144 0.0093 -0.0074 599 LYS 42 HA -0.0152 0.0098 -0.0058 600 LYS 42 CB -0.0145 0.0075 -0.0070 601 LYS 42 HB1 -0.0146 0.0056 -0.0066 602 LYS 42 HB2 -0.0137 0.0073 -0.0086 603 LYS 42 CG -0.0155 0.0082 -0.0050 604 LYS 42 HG1 -0.0154 0.0100 -0.0054 605 LYS 42 HG2 -0.0163 0.0084 -0.0036 606 LYS 42 CD -0.0157 0.0062 -0.0044 607 LYS 42 HD1 -0.0166 0.0067 -0.0027 608 LYS 42 HD2 -0.0158 0.0044 -0.0042 609 LYS 42 CE -0.0149 0.0058 -0.0060 610 LYS 42 HE1 -0.0151 0.0043 -0.0054 611 LYS 42 HE2 -0.0140 0.0054 -0.0077 612 LYS 42 NZ -0.0149 0.0082 -0.0063 613 LYS 42 HZ1 -0.0144 0.0078 -0.0072 614 LYS 42 HZ2 -0.0157 0.0087 -0.0047 615 LYS 42 HZ3 -0.0146 0.0096 -0.0070 616 LYS 42 C -0.0137 0.0083 -0.0087 617 LYS 42 O -0.0126 0.0083 -0.0107 618 VAL 43 N -0.0148 0.0041 -0.0091 619 VAL 43 HN -0.0153 0.0040 -0.0087 620 VAL 43 CA -0.0144 0.0032 -0.0076 621 VAL 43 HA -0.0144 0.0035 -0.0081 622 VAL 43 CB -0.0159 0.0028 -0.0058 623 VAL 43 HB -0.0156 0.0022 -0.0047 624 VAL 43 CG1 -0.0181 0.0036 -0.0063 625 VAL 43 HG11 -0.0192 0.0033 -0.0050 626 VAL 43 HG12 -0.0182 0.0040 -0.0071 627 VAL 43 HG13 -0.0185 0.0042 -0.0072 628 VAL 43 CG2 -0.0157 0.0023 -0.0048 629 VAL 43 HG21 -0.0169 0.0020 -0.0035 630 VAL 43 HG22 -0.0159 0.0028 -0.0057 631 VAL 43 HG23 -0.0142 0.0016 -0.0042 632 VAL 43 C -0.0122 0.0024 -0.0070 633 VAL 43 O -0.0112 0.0024 -0.0075 634 ALA 44 N -0.0090 -0.0030 -0.0044 635 ALA 44 HN -0.0092 -0.0034 -0.0041 636 ALA 44 CA -0.0072 -0.0038 -0.0038 637 ALA 44 HA -0.0071 -0.0033 -0.0043 638 ALA 44 CB -0.0050 -0.0036 -0.0041 639 ALA 44 HB1 -0.0047 -0.0023 -0.0053 640 ALA 44 HB2 -0.0051 -0.0042 -0.0036 641 ALA 44 HB3 -0.0037 -0.0042 -0.0037 642 ALA 44 C -0.0078 -0.0055 -0.0022 643 ALA 44 O -0.0088 -0.0062 -0.0016 644 LEU 45 N -0.0039 -0.0029 -0.0033 645 LEU 45 HN -0.0034 -0.0022 -0.0036 646 LEU 45 CA -0.0044 -0.0042 -0.0027 647 LEU 45 HA -0.0050 -0.0049 -0.0025 648 LEU 45 CB -0.0055 -0.0040 -0.0032 649 LEU 45 HB1 -0.0058 -0.0050 -0.0027 650 LEU 45 HB2 -0.0048 -0.0033 -0.0034 651 LEU 45 CG -0.0069 -0.0035 -0.0040 652 LEU 45 HG -0.0066 -0.0025 -0.0045 653 LEU 45 CD1 -0.0077 -0.0032 -0.0045 654 LEU 45 HD11 -0.0088 -0.0028 -0.0051 655 LEU 45 HD12 -0.0070 -0.0024 -0.0047 656 LEU 45 HD13 -0.0081 -0.0041 -0.0040 657 LEU 45 CD2 -0.0079 -0.0044 -0.0038 658 LEU 45 HD21 -0.0078 -0.0055 -0.0031 659 LEU 45 HD22 -0.0076 -0.0042 -0.0038 660 LEU 45 HD23 -0.0091 -0.0043 -0.0043 661 LEU 45 C -0.0031 -0.0048 -0.0019 662 LEU 45 O -0.0022 -0.0042 -0.0020 663 LYS 46 N -0.0001 -0.0135 0.0006 664 LYS 46 HN -0.0006 -0.0151 0.0005 665 LYS 46 CA 0.0005 -0.0127 0.0024 666 LYS 46 HA 0.0009 -0.0109 0.0021 667 LYS 46 CB 0.0011 -0.0132 0.0047 668 LYS 46 HB1 0.0012 -0.0126 0.0047 669 LYS 46 HB2 0.0017 -0.0122 0.0059 670 LYS 46 CG 0.0008 -0.0157 0.0056 671 LYS 46 HG1 0.0007 -0.0163 0.0058 672 LYS 46 HG2 0.0002 -0.0167 0.0044 673 LYS 46 CD 0.0014 -0.0159 0.0078 674 LYS 46 HD1 0.0014 -0.0155 0.0075 675 LYS 46 HD2 0.0020 -0.0146 0.0089 676 LYS 46 CE 0.0012 -0.0182 0.0091 677 LYS 46 HE1 0.0012 -0.0186 0.0096 678 LYS 46 HE2 0.0006 -0.0195 0.0080 679 LYS 46 NZ 0.0018 -0.0182 0.0111 680 LYS 46 HZ1 0.0016 -0.0185 0.0106 681 LYS 46 HZ2 0.0018 -0.0195 0.0122 682 LYS 46 HZ3 0.0023 -0.0166 0.0118 683 LYS 46 C 0.0002 -0.0137 0.0022 684 LYS 46 O -0.0004 -0.0154 0.0013 685 THR 47 N 0.0034 -0.0132 0.0022 686 THR 47 HN 0.0031 -0.0122 0.0028 687 THR 47 CA 0.0034 -0.0130 0.0015 688 THR 47 HA 0.0037 -0.0136 0.0002 689 THR 47 CB 0.0031 -0.0112 0.0013 690 THR 47 HB 0.0032 -0.0111 0.0006 691 THR 47 OG1 0.0028 -0.0103 0.0029 692 THR 47 HG1 0.0026 -0.0092 0.0026 693 THR 47 CG2 0.0031 -0.0101 0.0003 694 THR 47 HG21 0.0030 -0.0100 0.0010 695 THR 47 HG22 0.0028 -0.0088 0.0001 696 THR 47 HG23 0.0033 -0.0107 -0.0009 697 THR 47 C 0.0035 -0.0140 0.0026 698 THR 47 O 0.0035 -0.0147 0.0040 699 HIS 48 N 0.0077 -0.0120 0.0014 700 HIS 48 HN 0.0084 -0.0112 0.0003 701 HIS 48 CA 0.0068 -0.0121 0.0031 702 HIS 48 HA 0.0063 -0.0138 0.0033 703 HIS 48 CB 0.0074 -0.0111 0.0025 704 HIS 48 HB1 0.0078 -0.0121 0.0011 705 HIS 48 HB2 0.0067 -0.0113 0.0038 706 HIS 48 CD2 0.0082 -0.0070 0.0031 707 HIS 48 HD2 0.0075 -0.0068 0.0045 708 HIS 48 CG 0.0082 -0.0088 0.0021 709 HIS 48 NE2 0.0091 -0.0053 0.0020 710 HIS 48 HE2 0.0094 -0.0037 0.0023 711 HIS 48 ND1 0.0092 -0.0082 0.0003 712 HIS 48 HD1 0.0094 -0.0092 -0.0007 713 HIS 48 CE1 0.0097 -0.0061 0.0004 714 HIS 48 HE1 0.0105 -0.0051 -0.0008 715 HIS 48 C 0.0062 -0.0109 0.0051 716 HIS 48 O 0.0052 -0.0115 0.0067 717 CYS 49 N 0.0062 -0.0154 0.0075 718 CYS 49 HN 0.0058 -0.0143 0.0056 719 CYS 49 CA 0.0063 -0.0135 0.0103 720 CYS 49 HA 0.0066 -0.0147 0.0117 721 CYS 49 CB 0.0057 -0.0103 0.0092 722 CYS 49 HB1 0.0053 -0.0089 0.0079 723 CYS 49 HB2 0.0056 -0.0108 0.0075 724 CYS 49 SG 0.0057 -0.0078 0.0124 725 CYS 49 HG1 0.0060 -0.0084 0.0144 726 CYS 49 C 0.0064 -0.0129 0.0122 727 CYS 49 O 0.0065 -0.0113 0.0147 728 GLY 50 N 0.0061 -0.0168 0.0116 729 GLY 50 HN 0.0073 -0.0178 0.0095 730 GLY 50 CA 0.0055 -0.0189 0.0136 731 GLY 50 HA1 0.0043 -0.0191 0.0162 732 GLY 50 HA2 0.0064 -0.0216 0.0126 733 GLY 50 C 0.0054 -0.0173 0.0134 734 GLY 50 O 0.0045 -0.0182 0.0156 735 LYS 51 N 0.0051 -0.0170 0.0093 736 LYS 51 HN 0.0041 -0.0188 0.0074 737 LYS 51 CA 0.0043 -0.0123 0.0087 738 LYS 51 HA 0.0058 -0.0105 0.0113 739 LYS 51 CB 0.0031 -0.0103 0.0071 740 LYS 51 HB1 0.0027 -0.0067 0.0069 741 LYS 51 HB2 0.0014 -0.0118 0.0042 742 LYS 51 CG 0.0047 -0.0111 0.0094 743 LYS 51 HG1 0.0035 -0.0101 0.0077 744 LYS 51 HG2 0.0053 -0.0147 0.0099 745 LYS 51 CD 0.0068 -0.0084 0.0132 746 LYS 51 HD1 0.0079 -0.0092 0.0149 747 LYS 51 HD2 0.0061 -0.0048 0.0126 748 LYS 51 CE 0.0084 -0.0094 0.0155 749 LYS 51 HE1 0.0072 -0.0092 0.0137 750 LYS 51 HE2 0.0094 -0.0127 0.0167 751 LYS 51 NZ 0.0101 -0.0061 0.0187 752 LYS 51 HZ1 0.0113 -0.0070 0.0205 753 LYS 51 HZ2 0.0092 -0.0029 0.0177 754 LYS 51 HZ3 0.0111 -0.0059 0.0204 755 LYS 51 C 0.0025 -0.0118 0.0059 756 LYS 51 O 0.0010 -0.0143 0.0031 757 TYR 52 N 0.0014 -0.0109 0.0054 758 TYR 52 HN 0.0035 -0.0091 0.0066 759 TYR 52 CA -0.0007 -0.0098 0.0027 760 TYR 52 HA -0.0026 -0.0122 0.0021 761 TYR 52 CB 0.0009 -0.0078 0.0033 762 TYR 52 HB1 -0.0005 -0.0063 0.0011 763 TYR 52 HB2 0.0031 -0.0056 0.0044 764 TYR 52 CG 0.0015 -0.0107 0.0053 765 TYR 52 CD1 0.0038 -0.0122 0.0085 766 TYR 52 HD1 0.0052 -0.0115 0.0095 767 TYR 52 CE1 0.0043 -0.0149 0.0103 768 TYR 52 HE1 0.0061 -0.0161 0.0127 769 TYR 52 CZ 0.0025 -0.0159 0.0090 770 TYR 52 OH 0.0029 -0.0187 0.0109 771 TYR 52 HH 0.0016 -0.0188 0.0096 772 TYR 52 CD2 -0.0003 -0.0117 0.0041 773 TYR 52 HD2 -0.0021 -0.0105 0.0017 774 TYR 52 CE2 0.0002 -0.0143 0.0059 775 TYR 52 HE2 -0.0012 -0.0151 0.0049 776 TYR 52 C -0.0020 -0.0071 -0.0000 777 TYR 52 O -0.0004 -0.0044 0.0002 778 LEU 53 N -0.0024 -0.0063 -0.0012 779 LEU 53 HN -0.0024 -0.0071 -0.0013 780 LEU 53 CA -0.0024 -0.0057 -0.0022 781 LEU 53 HA -0.0023 -0.0050 -0.0022 782 LEU 53 CB -0.0025 -0.0063 -0.0032 783 LEU 53 HB1 -0.0025 -0.0059 -0.0039 784 LEU 53 HB2 -0.0025 -0.0071 -0.0032 785 LEU 53 CG -0.0025 -0.0064 -0.0035 786 LEU 53 HG -0.0024 -0.0056 -0.0034 787 LEU 53 CD1 -0.0025 -0.0071 -0.0028 788 LEU 53 HD11 -0.0025 -0.0071 -0.0031 789 LEU 53 HD12 -0.0024 -0.0069 -0.0020 790 LEU 53 HD13 -0.0026 -0.0079 -0.0029 791 LEU 53 CD2 -0.0026 -0.0067 -0.0047 792 LEU 53 HD21 -0.0026 -0.0061 -0.0052 793 LEU 53 HD22 -0.0026 -0.0067 -0.0049 794 LEU 53 HD23 -0.0026 -0.0075 -0.0048 795 LEU 53 C -0.0023 -0.0054 -0.0021 796 LEU 53 O -0.0024 -0.0060 -0.0019 797 SER 54 N -0.0068 -0.0045 -0.0030 798 SER 54 HN -0.0070 -0.0046 -0.0033 799 SER 54 CA -0.0068 -0.0038 -0.0027 800 SER 54 HA -0.0067 -0.0038 -0.0025 801 SER 54 CB -0.0066 -0.0035 -0.0022 802 SER 54 HB1 -0.0068 -0.0035 -0.0024 803 SER 54 HB2 -0.0061 -0.0038 -0.0020 804 SER 54 OG -0.0066 -0.0028 -0.0018 805 SER 54 HG1 -0.0063 -0.0028 -0.0016 806 SER 54 C -0.0075 -0.0035 -0.0030 807 SER 54 O -0.0079 -0.0036 -0.0034 808 ILE 55 N -0.0119 -0.0038 -0.0026 809 ILE 55 HN -0.0116 -0.0036 -0.0023 810 ILE 55 CA -0.0124 -0.0042 -0.0019 811 ILE 55 HA -0.0126 -0.0043 -0.0023 812 ILE 55 CB -0.0121 -0.0039 -0.0009 813 ILE 55 HB -0.0120 -0.0039 -0.0005 814 ILE 55 CG2 -0.0112 -0.0034 -0.0011 815 ILE 55 HG21 -0.0112 -0.0034 -0.0016 816 ILE 55 HG22 -0.0108 -0.0031 -0.0014 817 ILE 55 HG23 -0.0109 -0.0032 -0.0004 818 ILE 55 CG1 -0.0126 -0.0043 -0.0003 819 ILE 55 HG11 -0.0131 -0.0046 -0.0000 820 ILE 55 HG12 -0.0122 -0.0040 0.0003 821 ILE 55 CD -0.0129 -0.0045 -0.0009 822 ILE 55 HD1 -0.0134 -0.0048 -0.0015 823 ILE 55 HD2 -0.0124 -0.0042 -0.0014 824 ILE 55 HD3 -0.0132 -0.0047 -0.0005 825 ILE 55 C -0.0132 -0.0047 -0.0018 826 ILE 55 O -0.0138 -0.0051 -0.0013 827 GLY 56 N -0.0133 -0.0056 0.0008 828 GLY 56 HN -0.0111 -0.0043 -0.0010 829 GLY 56 CA -0.0170 -0.0078 0.0003 830 GLY 56 HA1 -0.0186 -0.0086 -0.0025 831 GLY 56 HA2 -0.0162 -0.0073 -0.0005 832 GLY 56 C -0.0197 -0.0096 0.0042 833 GLY 56 O -0.0185 -0.0090 0.0081 834 ASP 57 N -0.0321 -0.0185 0.0037 835 ASP 57 HN -0.0378 -0.0148 -0.0055 836 ASP 57 CA -0.0397 -0.0276 0.0135 837 ASP 57 HA -0.0365 -0.0324 0.0229 838 ASP 57 CB -0.0566 -0.0307 0.0086 839 ASP 57 HB1 -0.0628 -0.0376 0.0158 840 ASP 57 HB2 -0.0599 -0.0258 -0.0010 841 ASP 57 CG -0.0617 -0.0313 0.0066 842 ASP 57 OD1 -0.0530 -0.0309 0.0110 843 ASP 57 OD2 -0.0747 -0.0325 0.0008 844 ASP 57 C -0.0365 -0.0278 0.0158 845 ASP 57 O -0.0439 -0.0344 0.0217 846 HIS 58 N -0.0217 -0.0141 0.0044 847 HIS 58 HN -0.0207 -0.0131 0.0039 848 HIS 58 CA -0.0204 -0.0133 0.0042 849 HIS 58 HA -0.0203 -0.0151 0.0056 850 HIS 58 CB -0.0226 -0.0117 0.0023 851 HIS 58 HB1 -0.0231 -0.0101 0.0009 852 HIS 58 HB2 -0.0250 -0.0130 0.0026 853 HIS 58 CD2 -0.0212 -0.0079 -0.0003 854 HIS 58 HD2 -0.0218 -0.0062 -0.0018 855 HIS 58 CG -0.0215 -0.0105 0.0016 856 HIS 58 NE2 -0.0201 -0.0079 -0.0000 857 HIS 58 HE2 -0.0198 -0.0063 -0.0012 858 HIS 58 ND1 -0.0205 -0.0120 0.0031 859 HIS 58 HD1 -0.0204 -0.0140 0.0047 860 HIS 58 CE1 -0.0197 -0.0104 0.0021 861 HIS 58 HE1 -0.0189 -0.0110 0.0027 862 HIS 58 C -0.0169 -0.0119 0.0040 863 HIS 58 O -0.0155 -0.0111 0.0038 864 LYS 59 N -0.0135 -0.0120 -0.0010 865 LYS 59 HN -0.0139 -0.0128 -0.0010 866 LYS 59 CA -0.0128 -0.0112 -0.0002 867 LYS 59 HA -0.0124 -0.0107 0.0003 868 LYS 59 CB -0.0128 -0.0119 0.0009 869 LYS 59 HB1 -0.0123 -0.0113 0.0014 870 LYS 59 HB2 -0.0133 -0.0124 0.0004 871 LYS 59 CG -0.0130 -0.0129 0.0019 872 LYS 59 HG1 -0.0130 -0.0133 0.0027 873 LYS 59 HG2 -0.0136 -0.0136 0.0014 874 LYS 59 CD -0.0125 -0.0123 0.0025 875 LYS 59 HD1 -0.0127 -0.0131 0.0033 876 LYS 59 HD2 -0.0127 -0.0122 0.0017 877 LYS 59 CE -0.0117 -0.0112 0.0031 878 LYS 59 HE1 -0.0114 -0.0109 0.0036 879 LYS 59 HE2 -0.0115 -0.0104 0.0023 880 LYS 59 NZ -0.0114 -0.0113 0.0041 881 LYS 59 HZ1 -0.0116 -0.0120 0.0049 882 LYS 59 HZ2 -0.0116 -0.0114 0.0037 883 LYS 59 HZ3 -0.0108 -0.0105 0.0046 884 LYS 59 C -0.0124 -0.0101 -0.0009 885 LYS 59 O -0.0117 -0.0091 -0.0005 886 GLN 60 N -0.0082 -0.0074 -0.0019 887 GLN 60 HN -0.0098 -0.0080 -0.0019 888 GLN 60 CA -0.0078 -0.0050 -0.0032 889 GLN 60 HA -0.0058 -0.0045 -0.0031 890 GLN 60 CB -0.0090 -0.0036 -0.0044 891 GLN 60 HB1 -0.0085 -0.0018 -0.0053 892 GLN 60 HB2 -0.0111 -0.0039 -0.0047 893 GLN 60 CG -0.0080 -0.0039 -0.0040 894 GLN 60 HG1 -0.0086 -0.0025 -0.0049 895 GLN 60 HG2 -0.0090 -0.0055 -0.0032 896 GLN 60 CD -0.0051 -0.0041 -0.0032 897 GLN 60 OE1 -0.0043 -0.0059 -0.0019 898 GLN 60 NE2 -0.0036 -0.0021 -0.0040 899 GLN 60 HE21 -0.0042 -0.0006 -0.0050 900 GLN 60 HE22 -0.0017 -0.0021 -0.0035 901 GLN 60 C -0.0091 -0.0047 -0.0037 902 GLN 60 O -0.0111 -0.0058 -0.0036 903 VAL 61 N -0.0067 -0.0027 -0.0063 904 VAL 61 HN -0.0063 -0.0026 -0.0067 905 VAL 61 CA -0.0065 -0.0029 -0.0061 906 VAL 61 HA -0.0064 -0.0032 -0.0056 907 VAL 61 CB -0.0057 -0.0030 -0.0065 908 VAL 61 HB -0.0057 -0.0027 -0.0070 909 VAL 61 CG1 -0.0055 -0.0031 -0.0064 910 VAL 61 HG11 -0.0055 -0.0034 -0.0058 911 VAL 61 HG12 -0.0049 -0.0032 -0.0066 912 VAL 61 HG13 -0.0058 -0.0029 -0.0066 913 VAL 61 CG2 -0.0052 -0.0033 -0.0063 914 VAL 61 HG21 -0.0046 -0.0033 -0.0065 915 VAL 61 HG22 -0.0052 -0.0036 -0.0057 916 VAL 61 HG23 -0.0053 -0.0032 -0.0064 917 VAL 61 C -0.0070 -0.0027 -0.0062 918 VAL 61 O -0.0073 -0.0023 -0.0067 919 TYR 62 N -0.0110 -0.0040 -0.0042 920 TYR 62 HN -0.0099 -0.0045 -0.0025 921 TYR 62 CA -0.0112 -0.0035 -0.0030 922 TYR 62 HA -0.0128 -0.0026 -0.0047 923 TYR 62 CB -0.0120 -0.0019 0.0008 924 TYR 62 HB1 -0.0102 -0.0029 0.0027 925 TYR 62 HB2 -0.0137 -0.0006 0.0008 926 TYR 62 CG -0.0132 -0.0008 0.0016 927 TYR 62 CD1 -0.0116 -0.0015 0.0039 928 TYR 62 HD1 -0.0095 -0.0030 0.0050 929 TYR 62 CE1 -0.0127 -0.0005 0.0046 930 TYR 62 HE1 -0.0115 -0.0011 0.0062 931 TYR 62 CZ -0.0154 0.0014 0.0031 932 TYR 62 OH -0.0165 0.0024 0.0037 933 TYR 62 HH -0.0179 0.0031 0.0017 934 TYR 62 CD2 -0.0159 0.0011 0.0002 935 TYR 62 HD2 -0.0171 0.0017 -0.0015 936 TYR 62 CE2 -0.0170 0.0022 0.0009 937 TYR 62 HE2 -0.0191 0.0036 -0.0003 938 TYR 62 C -0.0085 -0.0057 -0.0031 939 TYR 62 O -0.0062 -0.0075 -0.0027 940 LEU 63 N -0.0053 -0.0009 0.0011 941 LEU 63 HN -0.0061 0.0005 0.0010 942 LEU 63 CA -0.0044 -0.0025 0.0016 943 LEU 63 HA -0.0036 -0.0040 0.0018 944 LEU 63 CB -0.0044 -0.0027 -0.0002 945 LEU 63 HB1 -0.0050 -0.0016 0.0002 946 LEU 63 HB2 -0.0047 -0.0025 -0.0019 947 LEU 63 CG -0.0032 -0.0049 -0.0003 948 LEU 63 HG -0.0028 -0.0053 0.0015 949 LEU 63 CD1 -0.0023 -0.0065 -0.0014 950 LEU 63 HD11 -0.0027 -0.0061 -0.0032 951 LEU 63 HD12 -0.0015 -0.0080 -0.0015 952 LEU 63 HD13 -0.0022 -0.0066 -0.0004 953 LEU 63 CD2 -0.0033 -0.0048 -0.0016 954 LEU 63 HD21 -0.0025 -0.0063 -0.0018 955 LEU 63 HD22 -0.0038 -0.0042 -0.0034 956 LEU 63 HD23 -0.0039 -0.0037 -0.0007 957 LEU 63 C -0.0046 -0.0019 0.0040 958 LEU 63 O -0.0054 -0.0003 0.0044 959 SER 64 N 0.0009 -0.0006 0.0037 960 SER 64 HN -0.0001 -0.0021 0.0027 961 SER 64 CA 0.0031 0.0009 0.0062 962 SER 64 HA 0.0038 0.0031 0.0066 963 SER 64 CB 0.0029 0.0021 0.0056 964 SER 64 HB1 0.0020 -0.0001 0.0050 965 SER 64 HB2 0.0020 0.0042 0.0038 966 SER 64 OG 0.0050 0.0034 0.0080 967 SER 64 HG1 0.0055 0.0015 0.0092 968 SER 64 C 0.0045 -0.0017 0.0089 969 SER 64 O 0.0038 -0.0049 0.0088 970 HIS 65 N 0.0114 0.0110 0.0147 971 HIS 65 HN 0.0123 0.0197 0.0153 972 HIS 65 CA 0.0135 0.0043 0.0260 973 HIS 65 HA 0.0123 -0.0039 0.0242 974 HIS 65 CB 0.0165 0.0121 0.0354 975 HIS 65 HB1 0.0179 0.0203 0.0377 976 HIS 65 HB2 0.0159 0.0156 0.0314 977 HIS 65 CD2 0.0215 0.0061 0.0581 978 HIS 65 HD2 0.0230 0.0126 0.0614 979 HIS 65 CG 0.0187 0.0049 0.0468 980 HIS 65 NE2 0.0224 -0.0031 0.0652 981 HIS 65 HE2 0.0243 -0.0050 0.0739 982 HIS 65 ND1 0.0177 -0.0048 0.0466 983 HIS 65 HD1 0.0157 -0.0076 0.0396 984 HIS 65 CE1 0.0200 -0.0094 0.0579 985 HIS 65 HE1 0.0200 -0.0175 0.0611 986 HIS 65 C 0.0143 -0.0002 0.0312 987 HIS 65 O 0.0158 0.0071 0.0344 988 HIS 66 N 0.0136 0.0005 0.0268 989 HIS 66 HN 0.0116 -0.0079 0.0265 990 HIS 66 CA 0.0126 -0.0053 0.0275 991 HIS 66 HA 0.0097 -0.0180 0.0274 992 HIS 66 CB 0.0194 -0.0024 0.0423 993 HIS 66 HB1 0.0183 -0.0078 0.0425 994 HIS 66 HB2 0.0227 0.0104 0.0433 995 HIS 66 CD2 0.0304 -0.0049 0.0699 996 HIS 66 HD2 0.0345 0.0054 0.0742 997 HIS 66 CG 0.0234 -0.0097 0.0559 998 HIS 66 NE2 0.0313 -0.0160 0.0781 999 HIS 66 HE2 0.0357 -0.0165 0.0890 1000 HIS 66 ND1 0.0200 -0.0236 0.0552 1001 HIS 66 HD1 0.0149 -0.0299 0.0463 1002 HIS 66 CE1 0.0249 -0.0270 0.0687 1003 HIS 66 HE1 0.0240 -0.0374 0.0721 1004 HIS 66 C 0.0079 -0.0002 0.0135 1005 HIS 66 O 0.0056 0.0086 0.0033 1006 LEU 67 N 0.0064 -0.0055 0.0041 1007 LEU 67 HN 0.0063 -0.0062 0.0048 1008 LEU 67 CA 0.0051 -0.0042 0.0015 1009 LEU 67 HA 0.0041 -0.0045 0.0012 1010 LEU 67 CB 0.0028 -0.0048 0.0006 1011 LEU 67 HB1 0.0037 -0.0045 0.0009 1012 LEU 67 HB2 0.0015 -0.0066 0.0017 1013 LEU 67 CG 0.0009 -0.0038 -0.0021 1014 LEU 67 HG 0.0020 -0.0021 -0.0033 1015 LEU 67 CD1 0.0000 -0.0037 -0.0029 1016 LEU 67 HD11 0.0017 -0.0025 -0.0029 1017 LEU 67 HD12 -0.0008 -0.0053 -0.0016 1018 LEU 67 HD13 -0.0015 -0.0031 -0.0047 1019 LEU 67 CD2 -0.0016 -0.0050 -0.0025 1020 LEU 67 HD21 -0.0029 -0.0042 -0.0044 1021 LEU 67 HD22 -0.0028 -0.0067 -0.0014 1022 LEU 67 HD23 -0.0011 -0.0051 -0.0020 1023 LEU 67 C 0.0070 -0.0017 0.0001 1024 LEU 67 O 0.0082 -0.0008 -0.0002 1025 HIS 68 N 0.0043 -0.0015 -0.0029 1026 HIS 68 HN 0.0032 -0.0026 -0.0021 1027 HIS 68 CA 0.0039 -0.0012 -0.0025 1028 HIS 68 HA 0.0052 -0.0016 -0.0037 1029 HIS 68 CB 0.0022 -0.0032 -0.0013 1030 HIS 68 HB1 0.0008 -0.0029 0.0000 1031 HIS 68 HB2 0.0026 -0.0052 -0.0019 1032 HIS 68 CD2 0.0001 -0.0033 0.0005 1033 HIS 68 HD2 -0.0014 -0.0034 0.0019 1034 HIS 68 CG 0.0019 -0.0032 -0.0010 1035 HIS 68 NE2 0.0007 -0.0033 -0.0000 1036 HIS 68 HE2 -0.0001 -0.0030 0.0008 1037 HIS 68 ND1 0.0035 -0.0031 -0.0024 1038 HIS 68 HD1 0.0049 -0.0031 -0.0037 1039 HIS 68 CE1 0.0028 -0.0032 -0.0018 1040 HIS 68 HE1 0.0036 -0.0031 -0.0025 1041 HIS 68 C 0.0034 0.0016 -0.0017 1042 HIS 68 O 0.0025 0.0029 -0.0007 1043 GLY 69 N 0.0057 0.0009 -0.0056 1044 GLY 69 HN 0.0076 -0.0000 -0.0059 1045 GLY 69 CA 0.0049 0.0043 -0.0067 1046 GLY 69 HA1 0.0069 0.0054 -0.0077 1047 GLY 69 HA2 0.0043 0.0050 -0.0068 1048 GLY 69 C 0.0019 0.0055 -0.0062 1049 GLY 69 O -0.0002 0.0075 -0.0063 1050 ASP 70 N -0.0008 0.0012 -0.0017 1051 ASP 70 HN -0.0013 -0.0008 -0.0035 1052 ASP 70 CA -0.0047 0.0017 0.0011 1053 ASP 70 HA -0.0040 0.0046 0.0036 1054 ASP 70 CB -0.0086 -0.0001 0.0017 1055 ASP 70 HB1 -0.0114 0.0007 0.0042 1056 ASP 70 HB2 -0.0097 -0.0030 -0.0006 1057 ASP 70 CG -0.0072 0.0012 0.0021 1058 ASP 70 OD1 -0.0064 0.0044 0.0048 1059 ASP 70 OD2 -0.0068 -0.0011 -0.0005 1060 ASP 70 C -0.0059 0.0003 0.0004 1061 ASP 70 O -0.0049 -0.0021 -0.0026 1062 HIS 71 N -0.0130 -0.0020 0.0016 1063 HIS 71 HN -0.0139 -0.0013 0.0052 1064 HIS 71 CA -0.0130 -0.0017 0.0023 1065 HIS 71 HA -0.0109 0.0009 0.0057 1066 HIS 71 CB -0.0183 -0.0046 0.0045 1067 HIS 71 HB1 -0.0182 -0.0042 0.0056 1068 HIS 71 HB2 -0.0206 -0.0074 0.0013 1069 HIS 71 CD2 -0.0247 -0.0067 0.0109 1070 HIS 71 HD2 -0.0272 -0.0094 0.0082 1071 HIS 71 CG -0.0206 -0.0043 0.0099 1072 HIS 71 NE2 -0.0251 -0.0050 0.0165 1073 HIS 71 HE2 -0.0277 -0.0060 0.0185 1074 HIS 71 ND1 -0.0185 -0.0011 0.0146 1075 HIS 71 HD1 -0.0155 0.0011 0.0150 1076 HIS 71 CE1 -0.0213 -0.0017 0.0185 1077 HIS 71 HE1 -0.0207 0.0003 0.0228 1078 HIS 71 C -0.0103 -0.0017 -0.0026 1079 HIS 71 O -0.0126 -0.0040 -0.0048 1080 SER 72 N -0.0060 0.0006 -0.0044 1081 SER 72 HN -0.0054 0.0016 -0.0045 1082 SER 72 CA -0.0057 -0.0010 -0.0044 1083 SER 72 HA -0.0067 -0.0020 -0.0043 1084 SER 72 CB -0.0039 -0.0018 -0.0044 1085 SER 72 HB1 -0.0038 -0.0031 -0.0044 1086 SER 72 HB2 -0.0028 -0.0009 -0.0045 1087 SER 72 OG -0.0036 -0.0022 -0.0044 1088 SER 72 HG1 -0.0032 -0.0010 -0.0045 1089 SER 72 C -0.0059 -0.0007 -0.0044 1090 SER 72 O -0.0055 -0.0019 -0.0043 1091 LEU 73 N -0.0086 -0.0005 -0.0067 1092 LEU 73 HN -0.0083 -0.0003 -0.0073 1093 LEU 73 CA -0.0108 0.0015 -0.0065 1094 LEU 73 HA -0.0110 0.0011 -0.0060 1095 LEU 73 CB -0.0109 0.0040 -0.0088 1096 LEU 73 HB1 -0.0124 0.0053 -0.0086 1097 LEU 73 HB2 -0.0112 0.0046 -0.0091 1098 LEU 73 CG -0.0085 0.0040 -0.0111 1099 LEU 73 HG -0.0070 0.0027 -0.0114 1100 LEU 73 CD1 -0.0088 0.0066 -0.0133 1101 LEU 73 HD11 -0.0071 0.0066 -0.0150 1102 LEU 73 HD12 -0.0092 0.0071 -0.0135 1103 LEU 73 HD13 -0.0103 0.0079 -0.0132 1104 LEU 73 CD2 -0.0079 0.0032 -0.0110 1105 LEU 73 HD21 -0.0076 0.0013 -0.0095 1106 LEU 73 HD22 -0.0062 0.0033 -0.0127 1107 LEU 73 HD23 -0.0094 0.0045 -0.0108 1108 LEU 73 C -0.0131 0.0017 -0.0045 1109 LEU 73 O -0.0132 0.0017 -0.0045 1110 PHE 74 N -0.0112 0.0035 -0.0073 1111 PHE 74 HN -0.0110 0.0032 -0.0071 1112 PHE 74 CA -0.0128 0.0033 -0.0066 1113 PHE 74 HA -0.0128 0.0036 -0.0069 1114 PHE 74 CB -0.0129 0.0017 -0.0054 1115 PHE 74 HB1 -0.0141 0.0015 -0.0049 1116 PHE 74 HB2 -0.0127 0.0012 -0.0051 1117 PHE 74 CG -0.0116 0.0009 -0.0052 1118 PHE 74 CD1 -0.0100 0.0003 -0.0052 1119 PHE 74 HD1 -0.0097 0.0004 -0.0055 1120 PHE 74 CE1 -0.0088 -0.0005 -0.0050 1121 PHE 74 HE1 -0.0076 -0.0009 -0.0051 1122 PHE 74 CZ -0.0092 -0.0007 -0.0047 1123 PHE 74 HZ -0.0083 -0.0014 -0.0045 1124 PHE 74 CD2 -0.0120 0.0006 -0.0049 1125 PHE 74 HD2 -0.0133 0.0010 -0.0048 1126 PHE 74 CE2 -0.0108 -0.0002 -0.0047 1127 PHE 74 HE2 -0.0112 -0.0004 -0.0044 1128 PHE 74 C -0.0144 0.0040 -0.0067 1129 PHE 74 O -0.0144 0.0045 -0.0071 1130 HIS 75 N -0.0139 0.0052 -0.0060 1131 HIS 75 HN -0.0150 0.0045 -0.0056 1132 HIS 75 CA -0.0122 0.0062 -0.0050 1133 HIS 75 HA -0.0112 0.0070 -0.0056 1134 HIS 75 CB -0.0123 0.0061 -0.0025 1135 HIS 75 HB1 -0.0134 0.0053 -0.0019 1136 HIS 75 HB2 -0.0126 0.0059 -0.0023 1137 HIS 75 CD2 -0.0090 0.0082 -0.0017 1138 HIS 75 HD2 -0.0084 0.0086 -0.0032 1139 HIS 75 CG -0.0106 0.0071 -0.0012 1140 HIS 75 NE2 -0.0080 0.0087 0.0002 1141 HIS 75 HE2 -0.0068 0.0095 0.0003 1142 HIS 75 ND1 -0.0106 0.0069 0.0009 1143 HIS 75 HD1 -0.0117 0.0062 0.0017 1144 HIS 75 CE1 -0.0091 0.0079 0.0017 1145 HIS 75 HE1 -0.0086 0.0081 0.0034 1146 HIS 75 C -0.0118 0.0065 -0.0054 1147 HIS 75 O -0.0129 0.0058 -0.0050 1148 LEU 76 N -0.0117 0.0045 -0.0069 1149 LEU 76 HN -0.0118 0.0043 -0.0067 1150 LEU 76 CA -0.0114 0.0047 -0.0072 1151 LEU 76 HA -0.0115 0.0049 -0.0074 1152 LEU 76 CB -0.0114 0.0048 -0.0074 1153 LEU 76 HB1 -0.0112 0.0050 -0.0076 1154 LEU 76 HB2 -0.0113 0.0046 -0.0072 1155 LEU 76 CG -0.0119 0.0050 -0.0073 1156 LEU 76 HG -0.0121 0.0049 -0.0070 1157 LEU 76 CD1 -0.0118 0.0051 -0.0074 1158 LEU 76 HD11 -0.0116 0.0053 -0.0077 1159 LEU 76 HD12 -0.0121 0.0053 -0.0074 1160 LEU 76 HD13 -0.0117 0.0049 -0.0073 1161 LEU 76 CD2 -0.0121 0.0054 -0.0075 1162 LEU 76 HD21 -0.0121 0.0053 -0.0075 1163 LEU 76 HD22 -0.0124 0.0055 -0.0075 1164 LEU 76 HD23 -0.0119 0.0056 -0.0078 1165 LEU 76 C -0.0110 0.0044 -0.0072 1166 LEU 76 O -0.0108 0.0041 -0.0071 1167 GLU 77 N -0.0056 0.0077 -0.0078 1168 GLU 77 HN -0.0067 0.0080 -0.0084 1169 GLU 77 CA -0.0037 0.0074 -0.0069 1170 GLU 77 HA -0.0028 0.0069 -0.0061 1171 GLU 77 CB -0.0041 0.0065 -0.0057 1172 GLU 77 HB1 -0.0025 0.0063 -0.0051 1173 GLU 77 HB2 -0.0049 0.0069 -0.0065 1174 GLU 77 CG -0.0055 0.0054 -0.0041 1175 GLU 77 HG1 -0.0072 0.0055 -0.0046 1176 GLU 77 HG2 -0.0050 0.0052 -0.0036 1177 GLU 77 CD -0.0053 0.0044 -0.0024 1178 GLU 77 OE1 -0.0060 0.0044 -0.0025 1179 GLU 77 OE2 -0.0046 0.0036 -0.0009 1180 GLU 77 C -0.0022 0.0084 -0.0085 1181 GLU 77 O -0.0027 0.0091 -0.0096 1182 HIS 78 N -0.0059 0.0079 -0.0108 1183 HIS 78 HN -0.0059 0.0073 -0.0103 1184 HIS 78 CA -0.0055 0.0080 -0.0115 1185 HIS 78 HA -0.0057 0.0087 -0.0119 1186 HIS 78 CB -0.0055 0.0076 -0.0111 1187 HIS 78 HB1 -0.0050 0.0075 -0.0117 1188 HIS 78 HB2 -0.0054 0.0069 -0.0106 1189 HIS 78 CD2 -0.0068 0.0082 -0.0099 1190 HIS 78 HD2 -0.0069 0.0077 -0.0093 1191 HIS 78 CG -0.0062 0.0082 -0.0108 1192 HIS 78 NE2 -0.0073 0.0088 -0.0099 1193 HIS 78 HE2 -0.0078 0.0089 -0.0094 1194 HIS 78 ND1 -0.0063 0.0089 -0.0113 1195 HIS 78 HD1 -0.0060 0.0091 -0.0120 1196 HIS 78 CE1 -0.0070 0.0093 -0.0108 1197 HIS 78 HE1 -0.0072 0.0098 -0.0110 1198 HIS 78 C -0.0047 0.0076 -0.0121 1199 HIS 78 O -0.0043 0.0068 -0.0118 1200 HIS 79 N -0.0058 0.0087 -0.0150 1201 HIS 79 HN -0.0059 0.0095 -0.0149 1202 HIS 79 CA -0.0047 0.0086 -0.0151 1203 HIS 79 HA -0.0049 0.0079 -0.0152 1204 HIS 79 CB -0.0034 0.0082 -0.0153 1205 HIS 79 HB1 -0.0025 0.0083 -0.0154 1206 HIS 79 HB2 -0.0032 0.0088 -0.0152 1207 HIS 79 CD2 -0.0031 0.0063 -0.0155 1208 HIS 79 HD2 -0.0031 0.0068 -0.0155 1209 HIS 79 CG -0.0033 0.0068 -0.0154 1210 HIS 79 NE2 -0.0029 0.0049 -0.0156 1211 HIS 79 HE2 -0.0028 0.0043 -0.0157 1212 HIS 79 ND1 -0.0032 0.0058 -0.0155 1213 HIS 79 HD1 -0.0032 0.0059 -0.0155 1214 HIS 79 CE1 -0.0030 0.0047 -0.0157 1215 HIS 79 HE1 -0.0029 0.0038 -0.0158 1216 HIS 79 C -0.0044 0.0099 -0.0150 1217 HIS 79 O -0.0041 0.0109 -0.0150 1218 GLY 80 N -0.0056 0.0115 -0.0160 1219 GLY 80 HN -0.0060 0.0108 -0.0161 1220 GLY 80 CA -0.0057 0.0123 -0.0156 1221 GLY 80 HA1 -0.0049 0.0126 -0.0159 1222 GLY 80 HA2 -0.0061 0.0118 -0.0156 1223 GLY 80 C -0.0062 0.0131 -0.0149 1224 GLY 80 O -0.0071 0.0129 -0.0145 1225 GLY 81 N -0.0075 0.0125 -0.0135 1226 GLY 81 HN -0.0068 0.0126 -0.0135 1227 GLY 81 CA -0.0076 0.0132 -0.0126 1228 GLY 81 HA1 -0.0073 0.0138 -0.0120 1229 GLY 81 HA2 -0.0086 0.0131 -0.0124 1230 GLY 81 C -0.0068 0.0133 -0.0128 1231 GLY 81 O -0.0069 0.0137 -0.0122 1232 LYS 82 N -0.0053 0.0118 -0.0134 1233 LYS 82 HN -0.0055 0.0114 -0.0140 1234 LYS 82 CA -0.0045 0.0123 -0.0136 1235 LYS 82 HA -0.0042 0.0128 -0.0129 1236 LYS 82 CB -0.0038 0.0123 -0.0145 1237 LYS 82 HB1 -0.0031 0.0126 -0.0147 1238 LYS 82 HB2 -0.0041 0.0118 -0.0152 1239 LYS 82 CG -0.0034 0.0126 -0.0144 1240 LYS 82 HG1 -0.0040 0.0123 -0.0141 1241 LYS 82 HG2 -0.0031 0.0131 -0.0137 1242 LYS 82 CD -0.0028 0.0125 -0.0153 1243 LYS 82 HD1 -0.0022 0.0128 -0.0155 1244 LYS 82 HD2 -0.0032 0.0120 -0.0159 1245 LYS 82 CE -0.0026 0.0127 -0.0152 1246 LYS 82 HE1 -0.0022 0.0126 -0.0159 1247 LYS 82 HE2 -0.0033 0.0124 -0.0150 1248 LYS 82 NZ -0.0021 0.0134 -0.0144 1249 LYS 82 HZ1 -0.0015 0.0137 -0.0146 1250 LYS 82 HZ2 -0.0025 0.0135 -0.0137 1251 LYS 82 HZ3 -0.0019 0.0135 -0.0144 1252 LYS 82 C -0.0047 0.0120 -0.0138 1253 LYS 82 O -0.0053 0.0114 -0.0142 1254 VAL 83 N -0.0025 0.0121 -0.0133 1255 VAL 83 HN -0.0024 0.0127 -0.0134 1256 VAL 83 CA -0.0032 0.0115 -0.0130 1257 VAL 83 HA -0.0030 0.0108 -0.0131 1258 VAL 83 CB -0.0041 0.0117 -0.0125 1259 VAL 83 HB -0.0041 0.0116 -0.0125 1260 VAL 83 CG1 -0.0043 0.0128 -0.0124 1261 VAL 83 HG11 -0.0050 0.0129 -0.0121 1262 VAL 83 HG12 -0.0039 0.0133 -0.0126 1263 VAL 83 HG13 -0.0044 0.0130 -0.0124 1264 VAL 83 CG2 -0.0047 0.0110 -0.0122 1265 VAL 83 HG21 -0.0054 0.0111 -0.0119 1266 VAL 83 HG22 -0.0048 0.0112 -0.0122 1267 VAL 83 HG23 -0.0045 0.0102 -0.0123 1268 VAL 83 C -0.0030 0.0117 -0.0131 1269 VAL 83 O -0.0029 0.0125 -0.0131 1270 SER 84 N -0.0023 0.0106 -0.0113 1271 SER 84 HN -0.0020 0.0097 -0.0109 1272 SER 84 CA -0.0030 0.0096 -0.0108 1273 SER 84 HA -0.0033 0.0106 -0.0113 1274 SER 84 CB -0.0014 0.0081 -0.0101 1275 SER 84 HB1 -0.0011 0.0070 -0.0096 1276 SER 84 HB2 0.0001 0.0089 -0.0105 1277 SER 84 OG -0.0020 0.0073 -0.0097 1278 SER 84 HG1 -0.0008 0.0065 -0.0094 1279 SER 84 C -0.0050 0.0086 -0.0104 1280 SER 84 O -0.0054 0.0079 -0.0101 1281 ILE 85 N -0.0064 0.0051 -0.0088 1282 ILE 85 HN -0.0066 0.0053 -0.0091 1283 ILE 85 CA -0.0077 0.0049 -0.0086 1284 ILE 85 HA -0.0074 0.0047 -0.0084 1285 ILE 85 CB -0.0087 0.0056 -0.0096 1286 ILE 85 HB -0.0091 0.0057 -0.0097 1287 ILE 85 CG2 -0.0100 0.0054 -0.0094 1288 ILE 85 HG21 -0.0107 0.0060 -0.0101 1289 ILE 85 HG22 -0.0106 0.0048 -0.0086 1290 ILE 85 HG23 -0.0096 0.0053 -0.0092 1291 ILE 85 CG1 -0.0080 0.0065 -0.0107 1292 ILE 85 HG11 -0.0088 0.0071 -0.0113 1293 ILE 85 HG12 -0.0072 0.0067 -0.0108 1294 ILE 85 CD -0.0072 0.0066 -0.0107 1295 ILE 85 HD1 -0.0066 0.0072 -0.0114 1296 ILE 85 HD2 -0.0080 0.0065 -0.0107 1297 ILE 85 HD3 -0.0065 0.0060 -0.0100 1298 ILE 85 C -0.0084 0.0041 -0.0076 1299 ILE 85 O -0.0088 0.0041 -0.0076 1300 LYS 86 N -0.0108 0.0051 -0.0057 1301 LYS 86 HN -0.0097 0.0056 -0.0058 1302 LYS 86 CA -0.0123 0.0036 -0.0037 1303 LYS 86 HA -0.0138 0.0032 -0.0041 1304 LYS 86 CB -0.0108 0.0029 -0.0012 1305 LYS 86 HB1 -0.0097 0.0035 -0.0013 1306 LYS 86 HB2 -0.0120 0.0018 0.0002 1307 LYS 86 CG -0.0089 0.0032 -0.0002 1308 LYS 86 HG1 -0.0100 0.0026 0.0002 1309 LYS 86 HG2 -0.0076 0.0043 -0.0015 1310 LYS 86 CD -0.0073 0.0027 0.0022 1311 LYS 86 HD1 -0.0062 0.0033 0.0017 1312 LYS 86 HD2 -0.0086 0.0016 0.0035 1313 LYS 86 CE -0.0055 0.0028 0.0035 1314 LYS 86 HE1 -0.0066 0.0020 0.0042 1315 LYS 86 HE2 -0.0043 0.0039 0.0021 1316 LYS 86 NZ -0.0038 0.0024 0.0055 1317 LYS 86 HZ1 -0.0045 0.0019 0.0061 1318 LYS 86 HZ2 -0.0021 0.0034 0.0048 1319 LYS 86 HZ3 -0.0033 0.0020 0.0069 1320 LYS 86 C -0.0138 0.0030 -0.0037 1321 LYS 86 O -0.0132 0.0037 -0.0048 1322 GLY 87 N -0.0150 0.0015 -0.0022 1323 GLY 87 HN -0.0158 0.0011 -0.0013 1324 GLY 87 CA -0.0164 0.0010 -0.0018 1325 GLY 87 HA1 -0.0186 0.0006 -0.0027 1326 GLY 87 HA2 -0.0152 0.0016 -0.0027 1327 GLY 87 C -0.0166 0.0002 0.0015 1328 GLY 87 O -0.0151 0.0001 0.0035 1329 HIS 88 N -0.0218 -0.0000 0.0030 1330 HIS 88 HN -0.0238 0.0002 0.0005 1331 HIS 88 CA -0.0226 -0.0011 0.0088 1332 HIS 88 HA -0.0185 -0.0009 0.0106 1333 HIS 88 CB -0.0252 -0.0017 0.0102 1334 HIS 88 HB1 -0.0295 -0.0020 0.0088 1335 HIS 88 HB2 -0.0230 -0.0010 0.0079 1336 HIS 88 CD2 -0.0284 -0.0038 0.0195 1337 HIS 88 HD2 -0.0326 -0.0042 0.0187 1338 HIS 88 CG -0.0247 -0.0027 0.0161 1339 HIS 88 NE2 -0.0258 -0.0043 0.0245 1340 HIS 88 HE2 -0.0275 -0.0051 0.0280 1341 HIS 88 ND1 -0.0198 -0.0025 0.0188 1342 HIS 88 HD1 -0.0163 -0.0018 0.0173 1343 HIS 88 CE1 -0.0207 -0.0035 0.0239 1344 HIS 88 HE1 -0.0177 -0.0037 0.0273 1345 HIS 88 C -0.0256 -0.0020 0.0116 1346 HIS 88 O -0.0289 -0.0020 0.0090 1347 HIS 89 N -0.0274 -0.0053 0.0247 1348 HIS 89 HN -0.0250 -0.0065 0.0276 1349 HIS 89 CA -0.0291 -0.0054 0.0268 1350 HIS 89 HA -0.0278 -0.0067 0.0314 1351 HIS 89 CB -0.0360 -0.0039 0.0268 1352 HIS 89 HB1 -0.0370 -0.0041 0.0289 1353 HIS 89 HB2 -0.0377 -0.0025 0.0222 1354 HIS 89 CD2 -0.0440 -0.0025 0.0289 1355 HIS 89 HD2 -0.0458 -0.0012 0.0245 1356 HIS 89 CG -0.0395 -0.0039 0.0305 1357 HIS 89 NE2 -0.0459 -0.0032 0.0342 1358 HIS 89 HE2 -0.0494 -0.0026 0.0347 1359 HIS 89 ND1 -0.0387 -0.0054 0.0367 1360 HIS 89 HD1 -0.0357 -0.0066 0.0391 1361 HIS 89 CE1 -0.0426 -0.0050 0.0387 1362 HIS 89 HE1 -0.0432 -0.0058 0.0434 1363 HIS 89 C -0.0255 -0.0054 0.0233 1364 HIS 89 O -0.0267 -0.0053 0.0240 1365 HIS 90 N -0.0213 -0.0015 0.0189 1366 HIS 90 HN -0.0218 -0.0010 0.0180 1367 HIS 90 CA -0.0177 -0.0007 0.0176 1368 HIS 90 HA -0.0162 0.0000 0.0163 1369 HIS 90 CB -0.0148 -0.0022 0.0204 1370 HIS 90 HB1 -0.0124 -0.0015 0.0192 1371 HIS 90 HB2 -0.0164 -0.0033 0.0222 1372 HIS 90 CD2 -0.0147 -0.0045 0.0245 1373 HIS 90 HD2 -0.0177 -0.0051 0.0253 1374 HIS 90 CG -0.0130 -0.0033 0.0223 1375 HIS 90 NE2 -0.0119 -0.0052 0.0256 1376 HIS 90 HE2 -0.0123 -0.0061 0.0272 1377 HIS 90 ND1 -0.0090 -0.0032 0.0223 1378 HIS 90 HD1 -0.0069 -0.0026 0.0213 1379 HIS 90 CE1 -0.0085 -0.0043 0.0243 1380 HIS 90 HE1 -0.0056 -0.0045 0.0248 1381 HIS 90 C -0.0184 0.0010 0.0146 1382 HIS 90 O -0.0156 0.0016 0.0137 1383 HIS 91 N -0.0146 0.0019 0.0100 1384 HIS 91 HN -0.0163 0.0014 0.0103 1385 HIS 91 CA -0.0168 0.0019 0.0068 1386 HIS 91 HA -0.0161 0.0018 0.0085 1387 HIS 91 CB -0.0224 0.0005 0.0062 1388 HIS 91 HB1 -0.0241 0.0005 0.0040 1389 HIS 91 HB2 -0.0234 0.0006 0.0045 1390 HIS 91 CD2 -0.0276 -0.0022 0.0136 1391 HIS 91 HD2 -0.0291 -0.0024 0.0123 1392 HIS 91 CG -0.0247 -0.0010 0.0112 1393 HIS 91 NE2 -0.0281 -0.0033 0.0182 1394 HIS 91 HE2 -0.0299 -0.0043 0.0210 1395 HIS 91 ND1 -0.0235 -0.0013 0.0143 1396 HIS 91 HD1 -0.0215 -0.0006 0.0135 1397 HIS 91 CE1 -0.0257 -0.0027 0.0185 1398 HIS 91 HE1 -0.0254 -0.0032 0.0218 1399 HIS 91 C -0.0149 0.0034 0.0016 1400 HIS 91 O -0.0134 0.0042 -0.0004 1401 TYR 92 N -0.0121 0.0027 0.0002 1402 TYR 92 HN -0.0133 0.0023 0.0009 1403 TYR 92 CA -0.0107 0.0032 -0.0023 1404 TYR 92 HA -0.0091 0.0036 -0.0027 1405 TYR 92 CB -0.0092 0.0035 -0.0020 1406 TYR 92 HB1 -0.0084 0.0039 -0.0041 1407 TYR 92 HB2 -0.0107 0.0031 -0.0012 1408 TYR 92 CG -0.0068 0.0038 0.0000 1409 TYR 92 CD1 -0.0071 0.0035 0.0030 1410 TYR 92 HD1 -0.0091 0.0030 0.0038 1411 TYR 92 CE1 -0.0048 0.0038 0.0048 1412 TYR 92 HE1 -0.0051 0.0035 0.0071 1413 TYR 92 CZ -0.0021 0.0045 0.0037 1414 TYR 92 OH 0.0002 0.0048 0.0056 1415 TYR 92 HH 0.0018 0.0053 0.0044 1416 TYR 92 CD2 -0.0040 0.0045 -0.0010 1417 TYR 92 HD2 -0.0038 0.0048 -0.0033 1418 TYR 92 CE2 -0.0017 0.0049 0.0008 1419 TYR 92 HE2 0.0003 0.0054 -0.0000 1420 TYR 92 C -0.0125 0.0031 -0.0050 1421 TYR 92 O -0.0148 0.0026 -0.0050 1422 ILE 93 N -0.0078 0.0015 -0.0073 1423 ILE 93 HN -0.0073 0.0014 -0.0073 1424 ILE 93 CA -0.0081 0.0014 -0.0078 1425 ILE 93 HA -0.0086 0.0015 -0.0077 1426 ILE 93 CB -0.0077 0.0013 -0.0081 1427 ILE 93 HB -0.0072 0.0013 -0.0082 1428 ILE 93 CG2 -0.0075 0.0014 -0.0074 1429 ILE 93 HG21 -0.0072 0.0014 -0.0076 1430 ILE 93 HG22 -0.0080 0.0015 -0.0072 1431 ILE 93 HG23 -0.0072 0.0014 -0.0071 1432 ILE 93 CG1 -0.0080 0.0013 -0.0086 1433 ILE 93 HG11 -0.0085 0.0014 -0.0084 1434 ILE 93 HG12 -0.0082 0.0012 -0.0090 1435 ILE 93 CD -0.0075 0.0012 -0.0089 1436 ILE 93 HD1 -0.0071 0.0011 -0.0092 1437 ILE 93 HD2 -0.0078 0.0012 -0.0093 1438 ILE 93 HD3 -0.0073 0.0012 -0.0086 1439 ILE 93 C -0.0083 0.0013 -0.0084 1440 ILE 93 O -0.0078 0.0013 -0.0087 1441 SER 94 N -0.0035 0.0018 -0.0096 1442 SER 94 HN -0.0038 0.0019 -0.0094 1443 SER 94 CA -0.0034 0.0020 -0.0101 1444 SER 94 HA -0.0030 0.0018 -0.0103 1445 SER 94 CB -0.0035 0.0021 -0.0100 1446 SER 94 HB1 -0.0039 0.0023 -0.0099 1447 SER 94 HB2 -0.0034 0.0018 -0.0097 1448 SER 94 OG -0.0033 0.0021 -0.0104 1449 SER 94 HG1 -0.0035 0.0024 -0.0107 1450 SER 94 C -0.0036 0.0023 -0.0105 1451 SER 94 O -0.0040 0.0025 -0.0104 1452 ALA 95 N 0.0058 0.0037 -0.0112 1453 ALA 95 HN 0.0054 0.0042 -0.0109 1454 ALA 95 CA 0.0063 0.0041 -0.0099 1455 ALA 95 HA 0.0065 0.0037 -0.0104 1456 ALA 95 CB 0.0050 0.0055 -0.0089 1457 ALA 95 HB1 0.0047 0.0059 -0.0083 1458 ALA 95 HB2 0.0053 0.0058 -0.0079 1459 ALA 95 HB3 0.0038 0.0058 -0.0098 1460 ALA 95 C 0.0078 0.0038 -0.0086 1461 ALA 95 O 0.0080 0.0040 -0.0081 1462 ASP 96 N 0.0154 0.0032 -0.0047 1463 ASP 96 HN 0.0148 0.0031 -0.0050 1464 ASP 96 CA 0.0179 0.0037 -0.0035 1465 ASP 96 HA 0.0189 0.0030 -0.0039 1466 ASP 96 CB 0.0194 0.0030 -0.0037 1467 ASP 96 HB1 0.0213 0.0034 -0.0027 1468 ASP 96 HB2 0.0183 0.0037 -0.0034 1469 ASP 96 CG 0.0198 0.0009 -0.0057 1470 ASP 96 OD1 0.0207 0.0002 -0.0061 1471 ASP 96 OD2 0.0193 -0.0001 -0.0068 1472 ASP 96 C 0.0175 0.0058 -0.0015 1473 ASP 96 O 0.0154 0.0069 -0.0011 1474 HIS 97 N 0.0273 0.0044 0.0013 1475 HIS 97 HN 0.0296 0.0032 0.0011 1476 HIS 97 CA 0.0268 0.0064 0.0054 1477 HIS 97 HA 0.0238 0.0080 0.0056 1478 HIS 97 CB 0.0295 0.0063 0.0087 1479 HIS 97 HB1 0.0290 0.0079 0.0117 1480 HIS 97 HB2 0.0326 0.0047 0.0086 1481 HIS 97 CD2 0.0264 0.0083 0.0095 1482 HIS 97 HD2 0.0240 0.0102 0.0110 1483 HIS 97 CG 0.0290 0.0064 0.0083 1484 HIS 97 NE2 0.0273 0.0074 0.0084 1485 HIS 97 HE2 0.0256 0.0082 0.0083 1486 HIS 97 ND1 0.0316 0.0043 0.0065 1487 HIS 97 HD1 0.0339 0.0027 0.0054 1488 HIS 97 CE1 0.0305 0.0050 0.0067 1489 HIS 97 HE1 0.0319 0.0038 0.0054 1490 HIS 97 C 0.0274 0.0065 0.0063 1491 HIS 97 O 0.0258 0.0084 0.0089 1492 HIS 98 N 0.0280 0.0059 0.0042 1493 HIS 98 HN 0.0294 0.0053 0.0007 1494 HIS 98 CA 0.0307 0.0052 0.0061 1495 HIS 98 HA 0.0278 0.0061 0.0076 1496 HIS 98 CB 0.0348 0.0041 0.0106 1497 HIS 98 HB1 0.0377 0.0032 0.0091 1498 HIS 98 HB2 0.0327 0.0049 0.0141 1499 HIS 98 CD2 0.0428 0.0018 0.0131 1500 HIS 98 HD2 0.0462 0.0007 0.0121 1501 HIS 98 CG 0.0376 0.0033 0.0127 1502 HIS 98 NE2 0.0431 0.0018 0.0153 1503 HIS 98 HE2 0.0463 0.0009 0.0162 1504 HIS 98 ND1 0.0347 0.0043 0.0145 1505 HIS 98 HD1 0.0307 0.0055 0.0146 1506 HIS 98 CE1 0.0381 0.0033 0.0161 1507 HIS 98 HE1 0.0370 0.0037 0.0178 1508 HIS 98 C 0.0334 0.0042 0.0014 1509 HIS 98 O 0.0347 0.0036 -0.0027 1510 GLY 99 N 0.0222 0.0046 0.0016 1511 GLY 99 HN 0.0212 0.0073 0.0034 1512 GLY 99 CA 0.0205 0.0018 -0.0012 1513 GLY 99 HA1 0.0233 -0.0005 -0.0019 1514 GLY 99 HA2 0.0191 0.0034 -0.0005 1515 GLY 99 C 0.0168 0.0001 -0.0039 1516 GLY 99 O 0.0147 0.0015 -0.0037 1517 HIS 100 N 0.0049 -0.0008 -0.0050 1518 HIS 100 HN 0.0044 -0.0008 -0.0050 1519 HIS 100 CA 0.0043 -0.0022 -0.0045 1520 HIS 100 HA 0.0037 -0.0015 -0.0047 1521 HIS 100 CB 0.0029 -0.0032 -0.0042 1522 HIS 100 HB1 0.0024 -0.0042 -0.0038 1523 HIS 100 HB2 0.0035 -0.0038 -0.0040 1524 HIS 100 CD2 0.0002 -0.0012 -0.0048 1525 HIS 100 HD2 0.0003 -0.0008 -0.0049 1526 HIS 100 CG 0.0013 -0.0022 -0.0045 1527 HIS 100 NE2 -0.0011 -0.0007 -0.0049 1528 HIS 100 HE2 -0.0022 -0.0000 -0.0051 1529 HIS 100 ND1 0.0007 -0.0024 -0.0044 1530 HIS 100 HD1 0.0013 -0.0031 -0.0042 1531 HIS 100 CE1 -0.0007 -0.0015 -0.0047 1532 HIS 100 HE1 -0.0016 -0.0015 -0.0047 1533 HIS 100 C 0.0056 -0.0034 -0.0041 1534 HIS 100 O 0.0067 -0.0042 -0.0039 1535 VAL 101 N 0.0025 -0.0004 -0.0081 1536 VAL 101 HN 0.0017 0.0001 -0.0085 1537 VAL 101 CA 0.0029 -0.0009 -0.0080 1538 VAL 101 HA 0.0038 -0.0008 -0.0075 1539 VAL 101 CB 0.0021 -0.0001 -0.0083 1540 VAL 101 HB 0.0011 -0.0001 -0.0088 1541 VAL 101 CG1 0.0023 -0.0006 -0.0083 1542 VAL 101 HG11 0.0020 -0.0016 -0.0085 1543 VAL 101 HG12 0.0032 -0.0005 -0.0078 1544 VAL 101 HG13 0.0017 0.0001 -0.0085 1545 VAL 101 CG2 0.0026 0.0015 -0.0080 1546 VAL 101 HG21 0.0036 0.0015 -0.0074 1547 VAL 101 HG22 0.0024 0.0019 -0.0080 1548 VAL 101 HG23 0.0020 0.0021 -0.0082 1549 VAL 101 C 0.0026 -0.0025 -0.0082 1550 VAL 101 O 0.0018 -0.0031 -0.0087 1551 SER 102 N -0.0045 -0.0015 -0.0066 1552 SER 102 HN -0.0034 -0.0009 -0.0062 1553 SER 102 CA -0.0048 -0.0032 -0.0060 1554 SER 102 HA -0.0060 -0.0036 -0.0065 1555 SER 102 CB -0.0044 -0.0042 -0.0052 1556 SER 102 HB1 -0.0049 -0.0039 -0.0057 1557 SER 102 HB2 -0.0048 -0.0056 -0.0049 1558 SER 102 OG -0.0028 -0.0040 -0.0043 1559 SER 102 HG1 -0.0025 -0.0030 -0.0045 1560 SER 102 C -0.0041 -0.0036 -0.0054 1561 SER 102 O -0.0040 -0.0026 -0.0057 1562 THR 103 N -0.0129 -0.0020 -0.0018 1563 THR 103 HN -0.0132 -0.0027 -0.0014 1564 THR 103 CA -0.0123 -0.0022 -0.0010 1565 THR 103 HA -0.0115 -0.0013 -0.0010 1566 THR 103 CB -0.0131 -0.0028 -0.0013 1567 THR 103 HB -0.0135 -0.0021 -0.0024 1568 THR 103 OG1 -0.0124 -0.0029 -0.0006 1569 THR 103 HG1 -0.0130 -0.0030 -0.0010 1570 THR 103 CG2 -0.0142 -0.0042 -0.0012 1571 THR 103 HG21 -0.0149 -0.0046 -0.0015 1572 THR 103 HG22 -0.0148 -0.0042 -0.0017 1573 THR 103 HG23 -0.0139 -0.0050 -0.0002 1574 THR 103 C -0.0117 -0.0032 0.0004 1575 THR 103 O -0.0123 -0.0041 0.0006 1576 LYS 104 N -0.0218 0.0007 0.0010 1577 LYS 104 HN -0.0192 0.0011 0.0007 1578 LYS 104 CA -0.0211 -0.0009 0.0040 1579 LYS 104 HA -0.0244 -0.0021 0.0055 1580 LYS 104 CB -0.0198 0.0003 0.0019 1581 LYS 104 HB1 -0.0228 0.0014 -0.0004 1582 LYS 104 HB2 -0.0199 -0.0010 0.0043 1583 LYS 104 CG -0.0152 0.0020 -0.0003 1584 LYS 104 HG1 -0.0122 0.0010 0.0021 1585 LYS 104 HG2 -0.0148 0.0032 -0.0023 1586 LYS 104 CD -0.0147 0.0036 -0.0031 1587 LYS 104 HD1 -0.0174 0.0048 -0.0057 1588 LYS 104 HD2 -0.0156 0.0025 -0.0011 1589 LYS 104 CE -0.0098 0.0051 -0.0048 1590 LYS 104 HE1 -0.0071 0.0039 -0.0022 1591 LYS 104 HE2 -0.0089 0.0063 -0.0069 1592 LYS 104 NZ -0.0093 0.0064 -0.0072 1593 LYS 104 HZ1 -0.0057 0.0066 -0.0070 1594 LYS 104 HZ2 -0.0112 0.0056 -0.0061 1595 LYS 104 HZ3 -0.0100 0.0082 -0.0105 1596 LYS 104 C -0.0175 -0.0025 0.0074 1597 LYS 104 O -0.0147 -0.0020 0.0070 1598 GLU 105 N -0.0281 -0.0032 0.0095 1599 GLU 105 HN -0.0330 -0.0052 0.0107 1600 GLU 105 CA -0.0228 -0.0022 0.0163 1601 GLU 105 HA -0.0194 -0.0008 0.0156 1602 GLU 105 CB -0.0269 -0.0048 0.0244 1603 GLU 105 HB1 -0.0306 -0.0062 0.0253 1604 GLU 105 HB2 -0.0308 -0.0061 0.0238 1605 GLU 105 CG -0.0215 -0.0037 0.0318 1606 GLU 105 HG1 -0.0177 -0.0022 0.0308 1607 GLU 105 HG2 -0.0179 -0.0025 0.0330 1608 GLU 105 CD -0.0258 -0.0063 0.0394 1609 GLU 105 OE1 -0.0269 -0.0070 0.0413 1610 GLU 105 OE2 -0.0280 -0.0077 0.0433 1611 GLU 105 C -0.0176 -0.0003 0.0167 1612 GLU 105 O -0.0202 -0.0011 0.0157 1613 HIS 106 N -0.0173 0.0010 0.0178 1614 HIS 106 HN -0.0121 0.0028 0.0204 1615 HIS 106 CA -0.0098 0.0029 0.0175 1616 HIS 106 HA -0.0012 0.0061 0.0236 1617 HIS 106 CB -0.0168 0.0023 0.0244 1618 HIS 106 HB1 -0.0096 0.0041 0.0244 1619 HIS 106 HB2 -0.0257 -0.0009 0.0189 1620 HIS 106 CD2 -0.0330 0.0016 0.0456 1621 HIS 106 HD2 -0.0429 -0.0016 0.0415 1622 HIS 106 CG -0.0207 0.0037 0.0392 1623 HIS 106 NE2 -0.0310 0.0043 0.0589 1624 HIS 106 HE2 -0.0381 0.0036 0.0656 1625 HIS 106 ND1 -0.0107 0.0077 0.0483 1626 HIS 106 HD1 -0.0008 0.0099 0.0464 1627 HIS 106 CE1 -0.0174 0.0079 0.0600 1628 HIS 106 HE1 -0.0127 0.0106 0.0694 1629 HIS 106 C -0.0036 0.0022 0.0035 1630 HIS 106 O -0.0097 -0.0011 -0.0072 1631 HIS 107 N -0.0025 0.0026 0.0022 1632 HIS 107 HN -0.0010 0.0014 0.0042 1633 HIS 107 CA -0.0006 0.0041 -0.0008 1634 HIS 107 HA -0.0024 0.0048 -0.0018 1635 HIS 107 CB 0.0032 0.0035 -0.0001 1636 HIS 107 HB1 0.0048 0.0025 0.0014 1637 HIS 107 HB2 0.0027 0.0027 0.0014 1638 HIS 107 CD2 0.0084 0.0055 -0.0045 1639 HIS 107 HD2 0.0096 0.0050 -0.0037 1640 HIS 107 CG 0.0055 0.0049 -0.0031 1641 HIS 107 NE2 0.0094 0.0070 -0.0073 1642 HIS 107 HE2 0.0112 0.0078 -0.0090 1643 HIS 107 ND1 0.0047 0.0060 -0.0049 1644 HIS 107 HD1 0.0028 0.0059 -0.0045 1645 HIS 107 CE1 0.0071 0.0072 -0.0074 1646 HIS 107 HE1 0.0073 0.0083 -0.0094 1647 HIS 107 C -0.0000 0.0054 -0.0033 1648 HIS 107 O 0.0008 0.0050 -0.0025 1649 ASP 108 N 0.0010 0.0057 -0.0068 1650 ASP 108 HN 0.0003 0.0061 -0.0073 1651 ASP 108 CA 0.0013 0.0070 -0.0090 1652 ASP 108 HA 0.0032 0.0066 -0.0086 1653 ASP 108 CB -0.0018 0.0074 -0.0091 1654 ASP 108 HB1 -0.0037 0.0080 -0.0098 1655 ASP 108 HB2 -0.0026 0.0061 -0.0070 1656 ASP 108 CG -0.0017 0.0084 -0.0107 1657 ASP 108 OD1 0.0006 0.0091 -0.0122 1658 ASP 108 OD2 -0.0042 0.0085 -0.0106 1659 ASP 108 C 0.0022 0.0086 -0.0116 1660 ASP 108 O 0.0020 0.0087 -0.0118 1661 HIS 109 N 0.0044 0.0103 -0.0154 1662 HIS 109 HN 0.0053 0.0105 -0.0159 1663 HIS 109 CA 0.0043 0.0119 -0.0159 1664 HIS 109 HA 0.0039 0.0111 -0.0154 1665 HIS 109 CB 0.0063 0.0128 -0.0174 1666 HIS 109 HB1 0.0061 0.0143 -0.0178 1667 HIS 109 HB2 0.0070 0.0131 -0.0179 1668 HIS 109 CD2 0.0097 0.0100 -0.0182 1669 HIS 109 HD2 0.0105 0.0099 -0.0187 1670 HIS 109 CG 0.0078 0.0111 -0.0176 1671 HIS 109 NE2 0.0104 0.0086 -0.0181 1672 HIS 109 HE2 0.0117 0.0076 -0.0185 1673 HIS 109 ND1 0.0073 0.0105 -0.0171 1674 HIS 109 HD1 0.0060 0.0110 -0.0165 1675 HIS 109 CE1 0.0089 0.0090 -0.0174 1676 HIS 109 HE1 0.0090 0.0082 -0.0172 1677 HIS 109 C 0.0025 0.0138 -0.0156 1678 HIS 109 O 0.0017 0.0148 -0.0155 1679 ASP 110 N 0.0028 0.0087 -0.0143 1680 ASP 110 HN 0.0035 0.0083 -0.0147 1681 ASP 110 CA 0.0024 0.0093 -0.0138 1682 ASP 110 HA 0.0024 0.0102 -0.0135 1683 ASP 110 CB 0.0030 0.0091 -0.0141 1684 ASP 110 HB1 0.0025 0.0094 -0.0138 1685 ASP 110 HB2 0.0030 0.0082 -0.0145 1686 ASP 110 CG 0.0042 0.0096 -0.0143 1687 ASP 110 OD1 0.0046 0.0103 -0.0142 1688 ASP 110 OD2 0.0047 0.0094 -0.0146 1689 ASP 110 C 0.0011 0.0089 -0.0136 1690 ASP 110 O 0.0005 0.0094 -0.0131 1691 THR 111 N -0.0023 0.0086 -0.0124 1692 THR 111 HN -0.0009 0.0082 -0.0114 1693 THR 111 CA -0.0030 0.0082 -0.0120 1694 THR 111 HA -0.0047 0.0085 -0.0129 1695 THR 111 CB -0.0034 0.0064 -0.0098 1696 THR 111 HB -0.0044 0.0061 -0.0096 1697 THR 111 OG1 -0.0011 0.0058 -0.0084 1698 THR 111 HG1 -0.0003 0.0062 -0.0087 1699 THR 111 CG2 -0.0050 0.0055 -0.0090 1700 THR 111 HG21 -0.0041 0.0057 -0.0091 1701 THR 111 HG22 -0.0053 0.0043 -0.0074 1702 THR 111 HG23 -0.0068 0.0059 -0.0099 1703 THR 111 C -0.0012 0.0090 -0.0126 1704 THR 111 O -0.0012 0.0086 -0.0121 1705 THR 112 N 0.0005 0.0115 -0.0142 1706 THR 112 HN 0.0013 0.0120 -0.0140 1707 THR 112 CA 0.0003 0.0119 -0.0141 1708 THR 112 HA -0.0007 0.0115 -0.0142 1709 THR 112 CB 0.0014 0.0116 -0.0141 1710 THR 112 HB 0.0023 0.0121 -0.0140 1711 THR 112 OG1 0.0016 0.0102 -0.0144 1712 THR 112 HG1 0.0019 0.0100 -0.0144 1713 THR 112 CG2 0.0010 0.0120 -0.0140 1714 THR 112 HG21 0.0000 0.0115 -0.0142 1715 THR 112 HG22 0.0018 0.0116 -0.0141 1716 THR 112 HG23 0.0009 0.0131 -0.0138 1717 THR 112 C 0.0001 0.0134 -0.0138 1718 THR 112 O 0.0009 0.0141 -0.0136 1719 PHE 113 N -0.0004 0.0127 -0.0114 1720 PHE 113 HN -0.0010 0.0125 -0.0119 1721 PHE 113 CA -0.0006 0.0135 -0.0109 1722 PHE 113 HA 0.0001 0.0136 -0.0104 1723 PHE 113 CB -0.0012 0.0133 -0.0115 1724 PHE 113 HB1 -0.0013 0.0139 -0.0111 1725 PHE 113 HB2 -0.0020 0.0134 -0.0120 1726 PHE 113 CG -0.0007 0.0123 -0.0119 1727 PHE 113 CD1 -0.0012 0.0116 -0.0128 1728 PHE 113 HD1 -0.0020 0.0118 -0.0132 1729 PHE 113 CE1 -0.0007 0.0107 -0.0132 1730 PHE 113 HE1 -0.0011 0.0102 -0.0138 1731 PHE 113 CZ 0.0004 0.0104 -0.0126 1732 PHE 113 HZ 0.0008 0.0097 -0.0129 1733 PHE 113 CD2 0.0004 0.0120 -0.0114 1734 PHE 113 HD2 0.0008 0.0126 -0.0107 1735 PHE 113 CE2 0.0009 0.0111 -0.0118 1736 PHE 113 HE2 0.0017 0.0109 -0.0114 1737 PHE 113 C -0.0013 0.0144 -0.0107 1738 PHE 113 O -0.0017 0.0144 -0.0110 1739 GLU 114 N -0.0024 0.0129 -0.0100 1740 GLU 114 HN -0.0014 0.0128 -0.0092 1741 GLU 114 CA -0.0040 0.0122 -0.0092 1742 GLU 114 HA -0.0048 0.0124 -0.0100 1743 GLU 114 CB -0.0053 0.0117 -0.0089 1744 GLU 114 HB1 -0.0065 0.0111 -0.0083 1745 GLU 114 HB2 -0.0045 0.0114 -0.0080 1746 GLU 114 CG -0.0060 0.0122 -0.0104 1747 GLU 114 HG1 -0.0049 0.0128 -0.0110 1748 GLU 114 HG2 -0.0066 0.0126 -0.0114 1749 GLU 114 CD -0.0074 0.0117 -0.0101 1750 GLU 114 OE1 -0.0083 0.0121 -0.0113 1751 GLU 114 OE2 -0.0076 0.0110 -0.0086 1752 GLU 114 C -0.0034 0.0116 -0.0076 1753 GLU 114 O -0.0018 0.0116 -0.0069 1754 GLU 115 N -0.0051 0.0100 -0.0073 1755 GLU 115 HN -0.0072 0.0108 -0.0082 1756 GLU 115 CA -0.0034 0.0074 -0.0050 1757 GLU 115 HA -0.0003 0.0081 -0.0051 1758 GLU 115 CB -0.0053 0.0068 -0.0048 1759 GLU 115 HB1 -0.0044 0.0045 -0.0029 1760 GLU 115 HB2 -0.0086 0.0064 -0.0050 1761 GLU 115 CG -0.0041 0.0094 -0.0067 1762 GLU 115 HG1 -0.0049 0.0117 -0.0086 1763 GLU 115 HG2 -0.0009 0.0096 -0.0063 1764 GLU 115 CD -0.0062 0.0088 -0.0065 1765 GLU 115 OE1 -0.0060 0.0061 -0.0044 1766 GLU 115 OE2 -0.0079 0.0109 -0.0084 1767 GLU 115 C -0.0035 0.0043 -0.0026 1768 GLU 115 O -0.0060 0.0035 -0.0024 1769 ILE 116 N 0.0020 0.0018 -0.0020 1770 ILE 116 HN 0.0041 0.0025 -0.0012 1771 ILE 116 CA 0.0023 -0.0007 -0.0001 1772 ILE 116 HA 0.0002 -0.0011 -0.0012 1773 ILE 116 CB 0.0059 0.0004 0.0015 1774 ILE 116 HB 0.0080 0.0011 0.0024 1775 ILE 116 CG2 0.0061 0.0037 -0.0007 1776 ILE 116 HG21 0.0055 0.0057 -0.0024 1777 ILE 116 HG22 0.0088 0.0048 0.0003 1778 ILE 116 HG23 0.0041 0.0030 -0.0015 1779 ILE 116 CG1 0.0065 -0.0025 0.0039 1780 ILE 116 HG11 0.0044 -0.0032 0.0030 1781 ILE 116 HG12 0.0063 -0.0049 0.0054 1782 ILE 116 CD 0.0102 -0.0015 0.0056 1783 ILE 116 HD1 0.0123 -0.0007 0.0065 1784 ILE 116 HD2 0.0105 -0.0036 0.0073 1785 ILE 116 HD3 0.0105 0.0008 0.0042 1786 ILE 116 C 0.0017 -0.0042 0.0019 1787 ILE 116 O 0.0032 -0.0043 0.0030 1788 ILE 117 N -0.0052 -0.0157 0.0068 1789 ILE 117 HN -0.0082 -0.0171 0.0075 1790 ILE 117 CA -0.0068 -0.0190 0.0084 1791 ILE 117 HA -0.0053 -0.0158 0.0068 1792 ILE 117 CB -0.0149 -0.0205 0.0092 1793 ILE 117 HB -0.0169 -0.0231 0.0105 1794 ILE 117 CG2 -0.0164 -0.0252 0.0114 1795 ILE 117 HG21 -0.0224 -0.0259 0.0119 1796 ILE 117 HG22 -0.0139 -0.0301 0.0136 1797 ILE 117 HG23 -0.0143 -0.0230 0.0104 1798 ILE 117 CG1 -0.0194 -0.0139 0.0064 1799 ILE 117 HG11 -0.0161 -0.0102 0.0046 1800 ILE 117 HG12 -0.0242 -0.0150 0.0070 1801 ILE 117 CD -0.0224 -0.0110 0.0051 1802 ILE 117 HD1 -0.0180 -0.0095 0.0043 1803 ILE 117 HD2 -0.0259 -0.0147 0.0069 1804 ILE 117 HD3 -0.0259 -0.0066 0.0032 1805 ILE 117 C -0.0020 -0.0252 0.0111 1806 ILE 117 O -0.0011 -0.0290 0.0128 1807 ILE 118 N -0.0014 -0.0264 0.0017 1808 ILE 118 HN -0.0002 -0.0239 0.0020 1809 ILE 118 CA 0.0036 -0.0566 0.0026 1810 ILE 118 HA 0.0042 -0.0331 0.0030 1811 ILE 118 CB 0.0139 -0.0278 0.0055 1812 ILE 118 HB 0.0152 -0.0274 0.0059 1813 ILE 118 CG2 0.0209 -0.0335 0.0072 1814 ILE 118 HG21 0.0271 -0.0303 0.0088 1815 ILE 118 HG22 0.0214 -0.0400 0.0073 1816 ILE 118 HG23 0.0197 -0.0345 0.0069 1817 ILE 118 CG1 0.0142 -0.0183 0.0057 1818 ILE 118 HG11 0.0207 -0.0157 0.0074 1819 ILE 118 HG12 0.0099 -0.0141 0.0047 1820 ILE 118 CD 0.0119 -0.0171 0.0051 1821 ILE 118 HD1 0.0122 -0.0101 0.0053 1822 ILE 118 HD2 0.0164 -0.0208 0.0062 1823 ILE 118 HD3 0.0054 -0.0195 0.0035 1824 ILE 118 C 0.0048 -0.0407 0.0031 1825 ILE 118 OT1 0.0045 -0.0411 0.0030 1826 ILE 118 OT2 -0.0017 -0.0365 0.0015