1 ASN 3 N 0.0106 -0.0033 0.0014 2 ASN 3 HN 0.0106 -0.0034 0.0028 3 ASN 3 CA 0.0115 -0.0052 0.0013 4 ASN 3 HA 0.0112 -0.0046 0.0006 5 ASN 3 CB 0.0120 -0.0063 0.0039 6 ASN 3 HB1 0.0128 -0.0078 0.0038 7 ASN 3 HB2 0.0123 -0.0069 0.0047 8 ASN 3 CG 0.0112 -0.0046 0.0056 9 ASN 3 OD1 0.0110 -0.0044 0.0057 10 ASN 3 ND2 0.0106 -0.0035 0.0072 11 ASN 3 HD21 0.0100 -0.0023 0.0084 12 ASN 3 HD22 0.0106 -0.0035 0.0069 13 ASN 3 C 0.0125 -0.0070 -0.0006 14 ASN 3 O 0.0125 -0.0070 -0.0017 15 ARG 4 N 0.0047 -0.0010 -0.0030 16 ARG 4 HN 0.0046 -0.0000 -0.0012 17 ARG 4 CA 0.0058 -0.0012 -0.0039 18 ARG 4 HA 0.0054 -0.0024 -0.0058 19 ARG 4 CB 0.0045 -0.0006 -0.0022 20 ARG 4 HB1 0.0052 -0.0010 -0.0031 21 ARG 4 HB2 0.0053 0.0006 -0.0003 22 ARG 4 CG 0.0013 -0.0011 -0.0018 23 ARG 4 HG1 0.0007 -0.0006 -0.0006 24 ARG 4 HG2 0.0006 -0.0007 -0.0006 25 ARG 4 CD -0.0002 -0.0028 -0.0041 26 ARG 4 HD1 0.0003 -0.0033 -0.0053 27 ARG 4 HD2 0.0004 -0.0033 -0.0053 28 ARG 4 NE -0.0033 -0.0030 -0.0033 29 ARG 4 HE -0.0038 -0.0022 -0.0015 30 ARG 4 CZ -0.0053 -0.0042 -0.0045 31 ARG 4 NH1 -0.0048 -0.0053 -0.0068 32 ARG 4 HH11 -0.0028 -0.0052 -0.0074 33 ARG 4 HH12 -0.0063 -0.0061 -0.0075 34 ARG 4 NH2 -0.0079 -0.0043 -0.0035 35 ARG 4 HH21 -0.0094 -0.0051 -0.0044 36 ARG 4 HH22 -0.0083 -0.0034 -0.0018 37 ARG 4 C 0.0090 -0.0005 -0.0038 38 ARG 4 O 0.0104 -0.0008 -0.0051 39 ALA 5 N 0.0075 -0.0072 0.0035 40 ALA 5 HN 0.0069 -0.0072 0.0039 41 ALA 5 CA 0.0083 -0.0072 0.0037 42 ALA 5 HA 0.0089 -0.0072 0.0034 43 ALA 5 CB 0.0085 -0.0073 0.0047 44 ALA 5 HB1 0.0091 -0.0073 0.0049 45 ALA 5 HB2 0.0086 -0.0073 0.0050 46 ALA 5 HB3 0.0079 -0.0073 0.0051 47 ALA 5 C 0.0082 -0.0072 0.0033 48 ALA 5 O 0.0075 -0.0072 0.0033 49 PHE 6 N 0.0075 -0.0092 0.0025 50 PHE 6 HN 0.0087 -0.0095 0.0024 51 PHE 6 CA 0.0067 -0.0086 0.0020 52 PHE 6 HA 0.0054 -0.0085 0.0023 53 PHE 6 CB 0.0071 -0.0076 0.0004 54 PHE 6 HB1 0.0068 -0.0073 0.0001 55 PHE 6 HB2 0.0084 -0.0077 0.0000 56 PHE 6 CG 0.0061 -0.0069 -0.0003 57 PHE 6 CD1 0.0066 -0.0068 -0.0005 58 PHE 6 HD1 0.0077 -0.0074 -0.0002 59 PHE 6 CE1 0.0055 -0.0062 -0.0011 60 PHE 6 HE1 0.0059 -0.0062 -0.0012 61 PHE 6 CZ 0.0040 -0.0055 -0.0014 62 PHE 6 HZ 0.0032 -0.0050 -0.0018 63 PHE 6 CD2 0.0046 -0.0062 -0.0007 64 PHE 6 HD2 0.0042 -0.0062 -0.0006 65 PHE 6 CE2 0.0036 -0.0055 -0.0012 66 PHE 6 HE2 0.0024 -0.0050 -0.0015 67 PHE 6 C 0.0071 -0.0093 0.0028 68 PHE 6 O 0.0084 -0.0099 0.0032 69 LYS 7 N 0.0024 -0.0112 0.0046 70 LYS 7 HN 0.0018 -0.0098 0.0047 71 LYS 7 CA 0.0018 -0.0124 0.0061 72 LYS 7 HA 0.0026 -0.0138 0.0058 73 LYS 7 CB 0.0007 -0.0128 0.0075 74 LYS 7 HB1 0.0013 -0.0136 0.0073 75 LYS 7 HB2 0.0003 -0.0138 0.0086 76 LYS 7 CG -0.0004 -0.0110 0.0080 77 LYS 7 HG1 -0.0008 -0.0100 0.0080 78 LYS 7 HG2 -0.0000 -0.0102 0.0071 79 LYS 7 CD -0.0017 -0.0114 0.0097 80 LYS 7 HD1 -0.0014 -0.0122 0.0098 81 LYS 7 HD2 -0.0019 -0.0124 0.0105 82 LYS 7 CE -0.0030 -0.0097 0.0105 83 LYS 7 HE1 -0.0039 -0.0102 0.0118 84 LYS 7 HE2 -0.0032 -0.0089 0.0103 85 LYS 7 NZ -0.0030 -0.0083 0.0098 86 LYS 7 HZ1 -0.0031 -0.0088 0.0102 87 LYS 7 HZ2 -0.0020 -0.0081 0.0085 88 LYS 7 HZ3 -0.0037 -0.0070 0.0100 89 LYS 7 C 0.0011 -0.0118 0.0066 90 LYS 7 O 0.0007 -0.0101 0.0062 91 SER 8 N -0.0041 -0.0070 -0.0023 92 SER 8 HN -0.0036 -0.0070 -0.0015 93 SER 8 CA -0.0039 -0.0061 -0.0039 94 SER 8 HA -0.0047 -0.0064 -0.0047 95 SER 8 CB -0.0026 -0.0049 -0.0039 96 SER 8 HB1 -0.0026 -0.0050 -0.0036 97 SER 8 HB2 -0.0025 -0.0042 -0.0052 98 SER 8 OG -0.0016 -0.0044 -0.0029 99 SER 8 HG1 -0.0016 -0.0049 -0.0018 100 SER 8 C -0.0040 -0.0060 -0.0043 101 SER 8 O -0.0039 -0.0064 -0.0034 102 HIS 9 N -0.0074 -0.0050 -0.0114 103 HIS 9 HN -0.0075 -0.0050 -0.0124 104 HIS 9 CA -0.0069 -0.0049 -0.0112 105 HIS 9 HA -0.0070 -0.0049 -0.0122 106 HIS 9 CB -0.0053 -0.0046 -0.0109 107 HIS 9 HB1 -0.0049 -0.0045 -0.0108 108 HIS 9 HB2 -0.0051 -0.0046 -0.0099 109 HIS 9 CD2 -0.0038 -0.0043 -0.0122 110 HIS 9 HD2 -0.0036 -0.0042 -0.0114 111 HIS 9 CG -0.0045 -0.0044 -0.0121 112 HIS 9 NE2 -0.0034 -0.0042 -0.0136 113 HIS 9 HE2 -0.0029 -0.0041 -0.0141 114 HIS 9 ND1 -0.0045 -0.0044 -0.0134 115 HIS 9 HD1 -0.0049 -0.0045 -0.0136 116 HIS 9 CE1 -0.0038 -0.0043 -0.0143 117 HIS 9 HE1 -0.0037 -0.0042 -0.0154 118 HIS 9 C -0.0077 -0.0051 -0.0102 119 HIS 9 O -0.0089 -0.0054 -0.0105 120 HIS 10 N -0.0049 -0.0014 0.0023 121 HIS 10 HN -0.0023 -0.0041 0.0015 122 HIS 10 CA -0.0048 0.0050 0.0096 123 HIS 10 HA -0.0060 0.0067 0.0105 124 HIS 10 CB 0.0031 0.0042 0.0158 125 HIS 10 HB1 0.0032 0.0090 0.0214 126 HIS 10 HB2 0.0041 0.0030 0.0154 127 HIS 10 CD2 0.0162 -0.0073 0.0145 128 HIS 10 HD2 0.0172 -0.0094 0.0131 129 HIS 10 CG 0.0100 -0.0015 0.0156 130 HIS 10 NE2 0.0215 -0.0101 0.0160 131 HIS 10 HE2 0.0267 -0.0143 0.0160 132 HIS 10 ND1 0.0113 -0.0006 0.0177 133 HIS 10 HD1 0.0078 0.0032 0.0189 134 HIS 10 CE1 0.0182 -0.0059 0.0179 135 HIS 10 HE1 0.0211 -0.0067 0.0196 136 HIS 10 C -0.0108 0.0107 0.0107 137 HIS 10 O -0.0108 0.0161 0.0169 138 GLY 11 N -0.0080 -0.0022 -0.0025 139 GLY 11 HN -0.0077 -0.0015 -0.0029 140 GLY 11 CA -0.0072 -0.0028 -0.0029 141 GLY 11 HA1 -0.0076 -0.0035 -0.0025 142 GLY 11 HA2 -0.0070 -0.0018 -0.0032 143 GLY 11 C -0.0059 -0.0035 -0.0035 144 GLY 11 O -0.0052 -0.0039 -0.0039 145 HIS 12 N -0.0007 -0.0039 -0.0063 146 HIS 12 HN -0.0002 -0.0037 -0.0073 147 HIS 12 CA -0.0006 -0.0030 -0.0051 148 HIS 12 HA -0.0006 -0.0026 -0.0042 149 HIS 12 CB 0.0003 -0.0018 -0.0057 150 HIS 12 HB1 0.0003 -0.0013 -0.0049 151 HIS 12 HB2 0.0004 -0.0023 -0.0068 152 HIS 12 CD2 0.0018 0.0008 -0.0058 153 HIS 12 HD2 0.0020 0.0014 -0.0053 154 HIS 12 CG 0.0011 -0.0007 -0.0061 155 HIS 12 NE2 0.0024 0.0014 -0.0064 156 HIS 12 HE2 0.0029 0.0024 -0.0064 157 HIS 12 ND1 0.0012 -0.0009 -0.0068 158 HIS 12 HD1 0.0008 -0.0019 -0.0072 159 HIS 12 CE1 0.0020 0.0003 -0.0070 160 HIS 12 HE1 0.0022 0.0005 -0.0074 161 HIS 12 C -0.0013 -0.0039 -0.0043 162 HIS 12 O -0.0017 -0.0050 -0.0051 163 PHE 13 N 0.0005 -0.0048 -0.0007 164 PHE 13 HN 0.0006 -0.0039 -0.0004 165 PHE 13 CA 0.0004 -0.0056 0.0007 166 PHE 13 HA 0.0002 -0.0068 0.0003 167 PHE 13 CB 0.0003 -0.0059 0.0021 168 PHE 13 HB1 0.0002 -0.0067 0.0031 169 PHE 13 HB2 0.0005 -0.0047 0.0027 170 PHE 13 CG 0.0002 -0.0067 0.0014 171 PHE 13 CD1 0.0001 -0.0083 0.0006 172 PHE 13 HD1 0.0000 -0.0089 0.0006 173 PHE 13 CE1 0.0000 -0.0090 -0.0001 174 PHE 13 HE1 -0.0001 -0.0102 -0.0008 175 PHE 13 CZ 0.0001 -0.0082 -0.0001 176 PHE 13 HZ 0.0001 -0.0087 -0.0007 177 PHE 13 CD2 0.0003 -0.0059 0.0014 178 PHE 13 HD2 0.0005 -0.0046 0.0019 179 PHE 13 CE2 0.0003 -0.0066 0.0006 180 PHE 13 HE2 0.0003 -0.0059 0.0006 181 PHE 13 C 0.0005 -0.0047 0.0015 182 PHE 13 O 0.0006 -0.0031 0.0015 183 LEU 14 N 0.0043 -0.0034 0.0000 184 LEU 14 HN 0.0040 -0.0045 -0.0000 185 LEU 14 CA 0.0046 -0.0026 0.0008 186 LEU 14 HA 0.0048 -0.0015 0.0004 187 LEU 14 CB 0.0044 -0.0033 0.0004 188 LEU 14 HB1 0.0046 -0.0026 0.0010 189 LEU 14 HB2 0.0042 -0.0044 0.0009 190 LEU 14 CG 0.0042 -0.0033 -0.0013 191 LEU 14 HG 0.0039 -0.0041 -0.0018 192 LEU 14 CD1 0.0040 -0.0039 -0.0015 193 LEU 14 HD11 0.0042 -0.0032 -0.0010 194 LEU 14 HD12 0.0038 -0.0040 -0.0027 195 LEU 14 HD13 0.0038 -0.0050 -0.0010 196 LEU 14 CD2 0.0044 -0.0018 -0.0021 197 LEU 14 HD21 0.0045 -0.0014 -0.0020 198 LEU 14 HD22 0.0043 -0.0019 -0.0033 199 LEU 14 HD23 0.0047 -0.0010 -0.0015 200 LEU 14 C 0.0048 -0.0026 0.0024 201 LEU 14 O 0.0046 -0.0037 0.0032 202 SER 15 N 0.0072 0.0031 -0.0020 203 SER 15 HN 0.0083 0.0037 -0.0028 204 SER 15 CA 0.0086 0.0025 -0.0004 205 SER 15 HA 0.0075 0.0023 -0.0002 206 SER 15 CB 0.0092 0.0014 0.0021 207 SER 15 HB1 0.0106 0.0011 0.0032 208 SER 15 HB2 0.0102 0.0016 0.0020 209 SER 15 OG 0.0069 0.0005 0.0033 210 SER 15 HG1 0.0055 0.0009 0.0022 211 SER 15 C 0.0112 0.0033 -0.0014 212 SER 15 O 0.0124 0.0041 -0.0027 213 ALA 16 N 0.0160 0.0083 -0.0043 214 ALA 16 HN 0.0150 0.0092 -0.0040 215 ALA 16 CA 0.0157 0.0073 -0.0053 216 ALA 16 HA 0.0167 0.0063 -0.0057 217 ALA 16 CB 0.0141 0.0070 -0.0063 218 ALA 16 HB1 0.0141 0.0066 -0.0066 219 ALA 16 HB2 0.0130 0.0079 -0.0060 220 ALA 16 HB3 0.0139 0.0062 -0.0072 221 ALA 16 C 0.0157 0.0078 -0.0049 222 ALA 16 O 0.0149 0.0090 -0.0042 223 GLU 17 N 0.0143 0.0060 -0.0110 224 GLU 17 HN 0.0156 0.0034 -0.0116 225 GLU 17 CA 0.0148 0.0046 -0.0117 226 GLU 17 HA 0.0126 0.0073 -0.0124 227 GLU 17 CB 0.0183 0.0033 -0.0077 228 GLU 17 HB1 0.0189 0.0011 -0.0088 229 GLU 17 HB2 0.0204 0.0012 -0.0065 230 GLU 17 CG 0.0184 0.0073 -0.0037 231 GLU 17 HG1 0.0180 0.0096 -0.0022 232 GLU 17 HG2 0.0164 0.0093 -0.0047 233 GLU 17 CD 0.0220 0.0054 -0.0001 234 GLU 17 OE1 0.0234 0.0074 0.0040 235 GLU 17 OE2 0.0236 0.0015 -0.0014 236 GLU 17 C 0.0148 0.0004 -0.0157 237 GLU 17 O 0.0168 -0.0030 -0.0159 238 GLY 18 N 0.0070 -0.0042 -0.0298 239 GLY 18 HN 0.0090 -0.0002 -0.0363 240 GLY 18 CA 0.0009 -0.0106 -0.0310 241 GLY 18 HA1 -0.0039 -0.0164 -0.0295 242 GLY 18 HA2 0.0001 -0.0092 -0.0390 243 GLY 18 C 0.0024 -0.0111 -0.0235 244 GLY 18 O 0.0066 -0.0060 -0.0250 245 GLU 19 N 0.0036 -0.0030 -0.0240 246 GLU 19 HN -0.0013 0.0032 -0.0305 247 GLU 19 CA 0.0038 -0.0013 -0.0166 248 GLU 19 HA 0.0087 -0.0070 -0.0082 249 GLU 19 CB -0.0033 0.0120 -0.0107 250 GLU 19 HB1 -0.0031 0.0133 -0.0054 251 GLU 19 HB2 -0.0084 0.0180 -0.0192 252 GLU 19 CG -0.0039 0.0161 0.0001 253 GLU 19 HG1 -0.0043 0.0154 -0.0043 254 GLU 19 HG2 0.0010 0.0106 0.0091 255 GLU 19 CD -0.0109 0.0292 0.0059 256 GLU 19 OE1 -0.0127 0.0328 0.0083 257 GLU 19 OE2 -0.0145 0.0356 0.0080 258 GLU 19 C 0.0039 -0.0041 -0.0260 259 GLU 19 O 0.0030 -0.0014 -0.0218 260 ALA 20 N 0.0116 0.0018 -0.0117 261 ALA 20 HN 0.0115 0.0024 -0.0123 262 ALA 20 CA 0.0125 0.0016 -0.0108 263 ALA 20 HA 0.0126 0.0012 -0.0102 264 ALA 20 CB 0.0123 0.0011 -0.0104 265 ALA 20 HB1 0.0129 0.0009 -0.0097 266 ALA 20 HB2 0.0116 0.0004 -0.0104 267 ALA 20 HB3 0.0121 0.0015 -0.0110 268 ALA 20 C 0.0134 0.0026 -0.0108 269 ALA 20 O 0.0134 0.0034 -0.0116 270 VAL 21 N 0.0142 0.0032 -0.0062 271 VAL 21 HN 0.0144 0.0029 -0.0064 272 VAL 21 CA 0.0141 0.0034 -0.0059 273 VAL 21 HA 0.0138 0.0037 -0.0057 274 VAL 21 CB 0.0138 0.0033 -0.0062 275 VAL 21 HB 0.0140 0.0031 -0.0064 276 VAL 21 CG1 0.0136 0.0036 -0.0059 277 VAL 21 HG11 0.0140 0.0037 -0.0057 278 VAL 21 HG12 0.0133 0.0039 -0.0057 279 VAL 21 HG13 0.0134 0.0036 -0.0061 280 VAL 21 CG2 0.0133 0.0033 -0.0065 281 VAL 21 HG21 0.0130 0.0032 -0.0067 282 VAL 21 HG22 0.0130 0.0035 -0.0063 283 VAL 21 HG23 0.0134 0.0030 -0.0068 284 VAL 21 C 0.0146 0.0034 -0.0057 285 VAL 21 O 0.0150 0.0031 -0.0059 286 LYS 22 N 0.0151 0.0039 -0.0081 287 LYS 22 HN 0.0151 0.0034 -0.0077 288 LYS 22 CA 0.0141 0.0030 -0.0071 289 LYS 22 HA 0.0138 0.0040 -0.0077 290 LYS 22 CB 0.0155 0.0012 -0.0063 291 LYS 22 HB1 0.0171 0.0015 -0.0070 292 LYS 22 HB2 0.0148 0.0006 -0.0057 293 LYS 22 CG 0.0158 -0.0003 -0.0054 294 LYS 22 HG1 0.0145 -0.0012 -0.0044 295 LYS 22 HG2 0.0157 0.0004 -0.0058 296 LYS 22 CD 0.0180 -0.0016 -0.0052 297 LYS 22 HD1 0.0181 -0.0024 -0.0046 298 LYS 22 HD2 0.0193 -0.0008 -0.0062 299 LYS 22 CE 0.0184 -0.0030 -0.0044 300 LYS 22 HE1 0.0187 -0.0022 -0.0050 301 LYS 22 HE2 0.0171 -0.0037 -0.0034 302 LYS 22 NZ 0.0204 -0.0044 -0.0041 303 LYS 22 HZ1 0.0207 -0.0055 -0.0034 304 LYS 22 HZ2 0.0218 -0.0038 -0.0049 305 LYS 22 HZ3 0.0203 -0.0049 -0.0036 306 LYS 22 C 0.0119 0.0027 -0.0062 307 LYS 22 O 0.0115 0.0027 -0.0060 308 THR 23 N 0.0053 -0.0011 -0.0061 309 THR 23 HN 0.0052 -0.0006 -0.0063 310 THR 23 CA 0.0041 -0.0019 -0.0060 311 THR 23 HA 0.0041 -0.0019 -0.0060 312 THR 23 CB 0.0027 -0.0013 -0.0062 313 THR 23 HB 0.0026 -0.0013 -0.0062 314 THR 23 OG1 0.0025 -0.0000 -0.0066 315 THR 23 HG1 0.0016 0.0003 -0.0067 316 THR 23 CG2 0.0014 -0.0022 -0.0060 317 THR 23 HG21 0.0004 -0.0017 -0.0062 318 THR 23 HG22 0.0014 -0.0032 -0.0058 319 THR 23 HG23 0.0015 -0.0023 -0.0060 320 THR 23 C 0.0042 -0.0034 -0.0056 321 THR 23 O 0.0047 -0.0036 -0.0055 322 HIS 24 N 0.0026 -0.0010 -0.0040 323 HIS 24 HN 0.0027 -0.0032 -0.0040 324 HIS 24 CA 0.0025 0.0007 -0.0038 325 HIS 24 HA 0.0026 0.0029 -0.0044 326 HIS 24 CB 0.0014 0.0007 -0.0009 327 HIS 24 HB1 0.0012 -0.0016 -0.0003 328 HIS 24 HB2 0.0009 0.0015 0.0004 329 HIS 24 CD2 0.0005 0.0019 0.0013 330 HIS 24 HD2 0.0001 0.0001 0.0026 331 HIS 24 CG 0.0011 0.0024 -0.0004 332 HIS 24 NE2 0.0005 0.0043 0.0010 333 HIS 24 HE2 0.0000 0.0047 0.0022 334 HIS 24 ND1 0.0015 0.0050 -0.0017 335 HIS 24 HD1 0.0020 0.0060 -0.0031 336 HIS 24 CE1 0.0011 0.0061 -0.0007 337 HIS 24 HE1 0.0012 0.0082 -0.0013 338 HIS 24 C 0.0033 -0.0002 -0.0058 339 HIS 24 O 0.0035 -0.0028 -0.0062 340 HIS 25 N -0.0026 0.0044 -0.0128 341 HIS 25 HN -0.0037 0.0095 -0.0120 342 HIS 25 CA 0.0009 0.0049 -0.0175 343 HIS 25 HA 0.0034 0.0001 -0.0204 344 HIS 25 CB 0.0032 0.0124 -0.0216 345 HIS 25 HB1 0.0052 0.0122 -0.0243 346 HIS 25 HB2 0.0056 0.0129 -0.0249 347 HIS 25 CD2 -0.0015 0.0246 -0.0169 348 HIS 25 HD2 -0.0007 0.0246 -0.0180 349 HIS 25 CG -0.0001 0.0194 -0.0181 350 HIS 25 NE2 -0.0044 0.0301 -0.0137 351 HIS 25 HE2 -0.0061 0.0346 -0.0120 352 HIS 25 ND1 -0.0021 0.0216 -0.0158 353 HIS 25 HD1 -0.0016 0.0190 -0.0160 354 HIS 25 CE1 -0.0047 0.0281 -0.0132 355 HIS 25 HE1 -0.0067 0.0314 -0.0108 356 HIS 25 C -0.0011 0.0045 -0.0148 357 HIS 25 O 0.0014 0.0022 -0.0179 358 GLY 26 N -0.0026 0.0067 -0.0080 359 GLY 26 HN -0.0033 0.0077 -0.0069 360 GLY 26 CA -0.0020 0.0058 -0.0077 361 GLY 26 HA1 -0.0010 0.0043 -0.0075 362 GLY 26 HA2 -0.0025 0.0063 -0.0062 363 GLY 26 C -0.0020 0.0061 -0.0096 364 GLY 26 O -0.0028 0.0075 -0.0108 365 HIS 27 N -0.0034 0.0104 -0.0124 366 HIS 27 HN -0.0014 0.0185 -0.0162 367 HIS 27 CA -0.0038 0.0057 -0.0116 368 HIS 27 HA -0.0043 0.0139 -0.0108 369 HIS 27 CB -0.0090 -0.0031 -0.0020 370 HIS 27 HB1 -0.0089 -0.0056 -0.0022 371 HIS 27 HB2 -0.0088 -0.0118 -0.0025 372 HIS 27 CD2 -0.0190 0.0003 0.0169 373 HIS 27 HD2 -0.0193 -0.0072 0.0173 374 HIS 27 CG -0.0147 0.0032 0.0087 375 HIS 27 NE2 -0.0231 0.0094 0.0247 376 HIS 27 HE2 -0.0267 0.0105 0.0316 377 HIS 27 ND1 -0.0160 0.0139 0.0114 378 HIS 27 HD1 -0.0137 0.0181 0.0070 379 HIS 27 CE1 -0.0211 0.0173 0.0211 380 HIS 27 HE1 -0.0235 0.0257 0.0255 381 HIS 27 C 0.0020 0.0001 -0.0227 382 HIS 27 O 0.0042 -0.0067 -0.0269 383 HIS 28 N 0.0004 -0.0046 -0.0097 384 HIS 28 HN -0.0026 -0.0086 -0.0109 385 HIS 28 CA 0.0059 -0.0061 -0.0044 386 HIS 28 HA 0.0055 -0.0114 -0.0030 387 HIS 28 CB 0.0082 -0.0063 -0.0023 388 HIS 28 HB1 0.0054 -0.0105 -0.0033 389 HIS 28 HB2 0.0124 -0.0076 0.0018 390 HIS 28 CD2 0.0061 0.0007 -0.0065 391 HIS 28 HD2 0.0031 -0.0032 -0.0078 392 HIS 28 CG 0.0086 0.0001 -0.0041 393 HIS 28 NE2 0.0079 0.0073 -0.0072 394 HIS 28 HE2 0.0066 0.0091 -0.0088 395 HIS 28 ND1 0.0121 0.0065 -0.0032 396 HIS 28 HD1 0.0147 0.0079 -0.0015 397 HIS 28 CE1 0.0114 0.0106 -0.0051 398 HIS 28 HE1 0.0135 0.0161 -0.0052 399 HIS 28 C 0.0105 -0.0022 -0.0017 400 HIS 28 O 0.0143 -0.0050 0.0025 401 ASP 29 N 0.0043 -0.0034 -0.0014 402 ASP 29 HN 0.0047 -0.0020 -0.0042 403 ASP 29 CA 0.0047 -0.0029 0.0004 404 ASP 29 HA 0.0055 -0.0018 0.0037 405 ASP 29 CB 0.0058 0.0002 -0.0023 406 ASP 29 HB1 0.0061 0.0006 -0.0009 407 ASP 29 HB2 0.0051 -0.0007 -0.0057 408 ASP 29 CG 0.0075 0.0042 -0.0022 409 ASP 29 OD1 0.0084 0.0067 -0.0051 410 ASP 29 OD2 0.0081 0.0048 0.0007 411 ASP 29 C 0.0030 -0.0069 0.0010 412 ASP 29 O 0.0017 -0.0094 -0.0018 413 HIS 30 N -0.0073 -0.0083 -0.0067 414 HIS 30 HN -0.0046 -0.0098 -0.0073 415 HIS 30 CA -0.0115 -0.0057 -0.0100 416 HIS 30 HA -0.0146 -0.0040 -0.0078 417 HIS 30 CB -0.0125 -0.0051 -0.0112 418 HIS 30 HB1 -0.0158 -0.0031 -0.0135 419 HIS 30 HB2 -0.0095 -0.0068 -0.0136 420 HIS 30 CD2 -0.0101 -0.0067 -0.0040 421 HIS 30 HD2 -0.0069 -0.0085 -0.0057 422 HIS 30 CG -0.0129 -0.0050 -0.0059 423 HIS 30 NE2 -0.0122 -0.0056 0.0009 424 HIS 30 HE2 -0.0110 -0.0064 0.0035 425 HIS 30 ND1 -0.0167 -0.0029 -0.0024 426 HIS 30 HD1 -0.0194 -0.0013 -0.0029 427 HIS 30 CE1 -0.0162 -0.0033 0.0017 428 HIS 30 HE1 -0.0185 -0.0021 0.0053 429 HIS 30 C -0.0110 -0.0059 -0.0155 430 HIS 30 O -0.0072 -0.0080 -0.0181 431 HIS 31 N 0.0014 -0.0055 0.0095 432 HIS 31 HN 0.0016 -0.0062 0.0092 433 HIS 31 CA 0.0014 -0.0056 0.0094 434 HIS 31 HA 0.0012 -0.0048 0.0090 435 HIS 31 CB 0.0017 -0.0065 0.0086 436 HIS 31 HB1 0.0018 -0.0067 0.0086 437 HIS 31 HB2 0.0019 -0.0073 0.0089 438 HIS 31 CD2 0.0019 -0.0066 0.0068 439 HIS 31 HD2 0.0020 -0.0069 0.0071 440 HIS 31 CG 0.0018 -0.0063 0.0074 441 HIS 31 NE2 0.0019 -0.0063 0.0057 442 HIS 31 HE2 0.0020 -0.0063 0.0050 443 HIS 31 ND1 0.0017 -0.0059 0.0066 444 HIS 31 HD1 0.0017 -0.0057 0.0068 445 HIS 31 CE1 0.0018 -0.0059 0.0056 446 HIS 31 HE1 0.0018 -0.0056 0.0048 447 HIS 31 C 0.0013 -0.0057 0.0105 448 HIS 31 O 0.0014 -0.0062 0.0114 449 THR 32 N 0.0061 0.0054 0.0048 450 THR 32 HN 0.0060 0.0057 0.0042 451 THR 32 CA 0.0063 0.0063 0.0036 452 THR 32 HA 0.0072 0.0061 0.0044 453 THR 32 CB 0.0073 0.0077 0.0020 454 THR 32 HB 0.0063 0.0079 0.0011 455 THR 32 OG1 0.0092 0.0080 0.0027 456 THR 32 HG1 0.0091 0.0073 0.0039 457 THR 32 CG2 0.0076 0.0086 0.0008 458 THR 32 HG21 0.0084 0.0097 -0.0003 459 THR 32 HG22 0.0062 0.0085 0.0001 460 THR 32 HG23 0.0086 0.0085 0.0017 461 THR 32 C 0.0043 0.0059 0.0028 462 THR 32 O 0.0028 0.0059 0.0019 463 HIS 33 N 0.0052 0.0071 0.0019 464 HIS 33 HN 0.0067 0.0069 0.0022 465 HIS 33 CA 0.0038 0.0076 0.0013 466 HIS 33 HA 0.0022 0.0075 0.0012 467 HIS 33 CB 0.0039 0.0066 0.0021 468 HIS 33 HB1 0.0029 0.0071 0.0016 469 HIS 33 HB2 0.0056 0.0066 0.0022 470 HIS 33 CD2 0.0024 0.0038 0.0039 471 HIS 33 HD2 0.0020 0.0043 0.0035 472 HIS 33 CG 0.0032 0.0047 0.0034 473 HIS 33 NE2 0.0021 0.0021 0.0051 474 HIS 33 HE2 0.0016 0.0011 0.0058 475 HIS 33 ND1 0.0034 0.0036 0.0042 476 HIS 33 HD1 0.0040 0.0039 0.0041 477 HIS 33 CE1 0.0028 0.0020 0.0053 478 HIS 33 HE1 0.0028 0.0008 0.0061 479 HIS 33 C 0.0044 0.0095 0.0000 480 HIS 33 O 0.0063 0.0100 -0.0001 481 PHE 34 N 0.0085 0.0067 0.0000 482 PHE 34 HN 0.0079 0.0068 0.0007 483 PHE 34 CA 0.0087 0.0073 -0.0008 484 PHE 34 HA 0.0094 0.0069 -0.0013 485 PHE 34 CB 0.0083 0.0074 -0.0005 486 PHE 34 HB1 0.0083 0.0080 -0.0011 487 PHE 34 HB2 0.0075 0.0077 0.0001 488 PHE 34 CG 0.0088 0.0065 -0.0001 489 PHE 34 CD1 0.0096 0.0061 -0.0007 490 PHE 34 HD1 0.0100 0.0064 -0.0015 491 PHE 34 CE1 0.0101 0.0052 -0.0003 492 PHE 34 HE1 0.0107 0.0049 -0.0008 493 PHE 34 CZ 0.0096 0.0047 0.0007 494 PHE 34 HZ 0.0100 0.0040 0.0010 495 PHE 34 CD2 0.0083 0.0060 0.0010 496 PHE 34 HD2 0.0077 0.0063 0.0015 497 PHE 34 CE2 0.0088 0.0051 0.0014 498 PHE 34 HE2 0.0084 0.0048 0.0022 499 PHE 34 C 0.0083 0.0083 -0.0014 500 PHE 34 O 0.0075 0.0088 -0.0010 501 HIS 35 N 0.0031 0.0200 0.0023 502 HIS 35 HN 0.0033 0.0190 0.0018 503 HIS 35 CA 0.0042 0.0221 0.0015 504 HIS 35 HA 0.0039 0.0229 0.0020 505 HIS 35 CB 0.0060 0.0214 -0.0005 506 HIS 35 HB1 0.0070 0.0230 -0.0012 507 HIS 35 HB2 0.0063 0.0203 -0.0010 508 HIS 35 CD2 0.0057 0.0177 -0.0010 509 HIS 35 HD2 0.0053 0.0163 -0.0008 510 HIS 35 CG 0.0061 0.0200 -0.0009 511 HIS 35 NE2 0.0061 0.0171 -0.0015 512 HIS 35 HE2 0.0059 0.0156 -0.0017 513 HIS 35 ND1 0.0067 0.0210 -0.0013 514 HIS 35 HD1 0.0071 0.0227 -0.0014 515 HIS 35 CE1 0.0067 0.0192 -0.0017 516 HIS 35 HE1 0.0071 0.0194 -0.0021 517 HIS 35 C 0.0042 0.0238 0.0019 518 HIS 35 O 0.0044 0.0233 0.0016 519 VAL 36 N 0.0071 0.0229 0.0038 520 VAL 36 HN 0.0098 0.0243 0.0026 521 VAL 36 CA 0.0076 0.0196 0.0073 522 VAL 36 HA 0.0055 0.0183 0.0085 523 VAL 36 CB 0.0125 0.0188 0.0086 524 VAL 36 HB 0.0147 0.0201 0.0075 525 VAL 36 CG1 0.0130 0.0153 0.0124 526 VAL 36 HG11 0.0123 0.0145 0.0131 527 VAL 36 HG12 0.0107 0.0139 0.0136 528 VAL 36 HG13 0.0166 0.0147 0.0133 529 VAL 36 CG2 0.0141 0.0198 0.0077 530 VAL 36 HG21 0.0122 0.0185 0.0090 531 VAL 36 HG22 0.0139 0.0223 0.0050 532 VAL 36 HG23 0.0178 0.0193 0.0086 533 VAL 36 C 0.0058 0.0185 0.0083 534 VAL 36 O 0.0073 0.0198 0.0070 535 GLU 37 N 0.0042 0.0232 0.0152 536 GLU 37 HN 0.0037 0.0191 0.0170 537 GLU 37 CA -0.0010 0.0218 0.0129 538 GLU 37 HA -0.0003 0.0266 0.0109 539 GLU 37 CB -0.0086 0.0201 0.0093 540 GLU 37 HB1 -0.0097 0.0149 0.0114 541 GLU 37 HB2 -0.0089 0.0247 0.0069 542 GLU 37 CG -0.0146 0.0197 0.0061 543 GLU 37 HG1 -0.0133 0.0248 0.0042 544 GLU 37 HG2 -0.0151 0.0149 0.0083 545 GLU 37 CD -0.0218 0.0194 0.0021 546 GLU 37 OE1 -0.0251 0.0134 0.0033 547 GLU 37 OE2 -0.0239 0.0252 -0.0022 548 GLU 37 C 0.0002 0.0154 0.0169 549 GLU 37 O 0.0013 0.0098 0.0204 550 ASN 38 N -0.0017 0.0126 0.0306 551 ASN 38 HN -0.0059 0.0119 0.0354 552 ASN 38 CA -0.0028 0.0062 0.0251 553 ASN 38 HA 0.0018 0.0065 0.0192 554 ASN 38 CB -0.0087 -0.0021 0.0241 555 ASN 38 HB1 -0.0066 -0.0029 0.0203 556 ASN 38 HB2 -0.0100 -0.0068 0.0208 557 ASN 38 CG -0.0152 -0.0027 0.0322 558 ASN 38 OD1 -0.0187 -0.0026 0.0370 559 ASN 38 ND2 -0.0170 -0.0037 0.0336 560 ASN 38 HD21 -0.0214 -0.0043 0.0388 561 ASN 38 HD22 -0.0143 -0.0041 0.0295 562 ASN 38 C -0.0037 0.0068 0.0269 563 ASN 38 O -0.0063 0.0099 0.0338 564 HIS 39 N -0.0014 0.0070 0.0209 565 HIS 39 HN 0.0021 0.0067 0.0236 566 HIS 39 CA -0.0053 0.0019 0.0211 567 HIS 39 HA -0.0083 0.0024 0.0187 568 HIS 39 CB -0.0076 -0.0003 0.0209 569 HIS 39 HB1 -0.0099 -0.0045 0.0218 570 HIS 39 HB2 -0.0045 -0.0000 0.0229 571 HIS 39 CD2 -0.0102 0.0064 0.0148 572 HIS 39 HD2 -0.0067 0.0087 0.0159 573 HIS 39 CG -0.0111 0.0025 0.0166 574 HIS 39 NE2 -0.0148 0.0073 0.0109 575 HIS 39 HE2 -0.0154 0.0103 0.0086 576 HIS 39 ND1 -0.0161 0.0007 0.0140 577 HIS 39 HD1 -0.0178 -0.0022 0.0146 578 HIS 39 CE1 -0.0181 0.0038 0.0107 579 HIS 39 HE1 -0.0221 0.0036 0.0079 580 HIS 39 C -0.0032 -0.0020 0.0251 581 HIS 39 O -0.0044 -0.0067 0.0271 582 GLY 40 N -0.0028 0.0222 0.0177 583 GLY 40 HN -0.0074 0.0182 0.0225 584 GLY 40 CA -0.0082 0.0287 0.0077 585 GLY 40 HA1 -0.0013 0.0332 0.0027 586 GLY 40 HA2 -0.0132 0.0292 0.0063 587 GLY 40 C -0.0169 0.0286 0.0065 588 GLY 40 O -0.0237 0.0233 0.0128 589 GLY 41 N -0.0204 0.0348 -0.0180 590 GLY 41 HN -0.0196 0.0252 -0.0318 591 GLY 41 CA -0.0123 0.0347 -0.0013 592 GLY 41 HA1 -0.0078 0.0247 -0.0080 593 GLY 41 HA2 -0.0204 0.0486 0.0042 594 GLY 41 C 0.0010 0.0298 0.0184 595 GLY 41 O 0.0055 0.0343 0.0350 596 LYS 42 N 0.0073 -0.0062 0.0171 597 LYS 42 HN 0.0037 -0.0065 0.0179 598 LYS 42 CA 0.0094 -0.0020 0.0164 599 LYS 42 HA 0.0130 -0.0014 0.0156 600 LYS 42 CB 0.0101 -0.0030 0.0163 601 LYS 42 HB1 0.0106 0.0006 0.0159 602 LYS 42 HB2 0.0067 -0.0047 0.0171 603 LYS 42 CG 0.0146 -0.0063 0.0156 604 LYS 42 HG1 0.0142 -0.0099 0.0159 605 LYS 42 HG2 0.0177 -0.0045 0.0148 606 LYS 42 CD 0.0157 -0.0068 0.0154 607 LYS 42 HD1 0.0194 -0.0084 0.0147 608 LYS 42 HD2 0.0159 -0.0030 0.0151 609 LYS 42 CE 0.0122 -0.0098 0.0163 610 LYS 42 HE1 0.0132 -0.0097 0.0161 611 LYS 42 HE2 0.0084 -0.0082 0.0170 612 LYS 42 NZ 0.0121 -0.0150 0.0167 613 LYS 42 HZ1 0.0100 -0.0171 0.0173 614 LYS 42 HZ2 0.0157 -0.0164 0.0160 615 LYS 42 HZ3 0.0108 -0.0151 0.0170 616 LYS 42 C 0.0065 0.0026 0.0167 617 LYS 42 O 0.0020 0.0024 0.0176 618 VAL 43 N 0.0102 0.0015 0.0193 619 VAL 43 HN 0.0122 0.0017 0.0186 620 VAL 43 CA 0.0088 0.0043 0.0186 621 VAL 43 HA 0.0071 0.0038 0.0193 622 VAL 43 CB 0.0111 0.0062 0.0172 623 VAL 43 HB 0.0098 0.0081 0.0169 624 VAL 43 CG1 0.0129 0.0043 0.0174 625 VAL 43 HG11 0.0144 0.0057 0.0165 626 VAL 43 HG12 0.0113 0.0033 0.0183 627 VAL 43 HG13 0.0144 0.0025 0.0177 628 VAL 43 CG2 0.0133 0.0075 0.0161 629 VAL 43 HG21 0.0150 0.0088 0.0152 630 VAL 43 HG22 0.0146 0.0057 0.0165 631 VAL 43 HG23 0.0120 0.0090 0.0159 632 VAL 43 C 0.0069 0.0061 0.0184 633 VAL 43 O 0.0074 0.0056 0.0185 634 ALA 44 N 0.0021 0.0053 0.0152 635 ALA 44 HN 0.0017 0.0073 0.0141 636 ALA 44 CA -0.0005 0.0055 0.0141 637 ALA 44 HA 0.0002 0.0032 0.0154 638 ALA 44 CB -0.0053 0.0047 0.0125 639 ALA 44 HB1 -0.0061 0.0016 0.0136 640 ALA 44 HB2 -0.0061 0.0071 0.0111 641 ALA 44 HB3 -0.0072 0.0047 0.0118 642 ALA 44 C 0.0008 0.0098 0.0126 643 ALA 44 O 0.0019 0.0128 0.0116 644 LEU 45 N 0.0024 0.0052 0.0074 645 LEU 45 HN 0.0016 0.0038 0.0080 646 LEU 45 CA 0.0037 0.0080 0.0060 647 LEU 45 HA 0.0050 0.0091 0.0055 648 LEU 45 CB 0.0060 0.0078 0.0064 649 LEU 45 HB1 0.0068 0.0100 0.0053 650 LEU 45 HB2 0.0047 0.0067 0.0069 651 LEU 45 CG 0.0091 0.0062 0.0077 652 LEU 45 HG 0.0084 0.0040 0.0089 653 LEU 45 CD1 0.0111 0.0059 0.0082 654 LEU 45 HD11 0.0133 0.0047 0.0092 655 LEU 45 HD12 0.0096 0.0047 0.0087 656 LEU 45 HD13 0.0118 0.0081 0.0071 657 LEU 45 CD2 0.0113 0.0078 0.0072 658 LEU 45 HD21 0.0111 0.0101 0.0058 659 LEU 45 HD22 0.0105 0.0070 0.0075 660 LEU 45 HD23 0.0139 0.0073 0.0078 661 LEU 45 C 0.0008 0.0097 0.0046 662 LEU 45 O -0.0011 0.0088 0.0048 663 LYS 46 N 0.0007 0.0076 0.0053 664 LYS 46 HN 0.0017 0.0117 0.0058 665 LYS 46 CA -0.0029 0.0087 0.0021 666 LYS 46 HA -0.0028 0.0043 0.0025 667 LYS 46 CB -0.0089 0.0093 -0.0030 668 LYS 46 HB1 -0.0099 0.0046 -0.0035 669 LYS 46 HB2 -0.0115 0.0087 -0.0052 670 LYS 46 CG -0.0103 0.0160 -0.0046 671 LYS 46 HG1 -0.0098 0.0207 -0.0045 672 LYS 46 HG2 -0.0074 0.0169 -0.0022 673 LYS 46 CD -0.0161 0.0154 -0.0095 674 LYS 46 HD1 -0.0162 0.0112 -0.0093 675 LYS 46 HD2 -0.0187 0.0136 -0.0116 676 LYS 46 CE -0.0183 0.0221 -0.0118 677 LYS 46 HE1 -0.0185 0.0263 -0.0123 678 LYS 46 HE2 -0.0157 0.0241 -0.0098 679 LYS 46 NZ -0.0238 0.0205 -0.0164 680 LYS 46 HZ1 -0.0233 0.0181 -0.0158 681 LYS 46 HZ2 -0.0260 0.0249 -0.0186 682 LYS 46 HZ3 -0.0259 0.0168 -0.0179 683 LYS 46 C -0.0011 0.0151 0.0033 684 LYS 46 O 0.0018 0.0200 0.0053 685 THR 47 N -0.0009 0.0052 -0.0039 686 THR 47 HN -0.0013 0.0034 -0.0047 687 THR 47 CA -0.0003 0.0086 -0.0023 688 THR 47 HA 0.0015 0.0094 -0.0010 689 THR 47 CB 0.0009 0.0084 -0.0017 690 THR 47 HB 0.0018 0.0108 -0.0003 691 THR 47 OG1 -0.0014 0.0076 -0.0032 692 THR 47 HG1 -0.0002 0.0072 -0.0027 693 THR 47 CG2 0.0039 0.0054 -0.0012 694 THR 47 HG21 0.0032 0.0028 -0.0026 695 THR 47 HG22 0.0050 0.0054 -0.0007 696 THR 47 HG23 0.0058 0.0058 -0.0001 697 THR 47 C -0.0034 0.0114 -0.0029 698 THR 47 O -0.0061 0.0107 -0.0046 699 HIS 48 N -0.0024 0.0122 -0.0004 700 HIS 48 HN -0.0000 0.0128 0.0008 701 HIS 48 CA -0.0051 0.0148 0.0004 702 HIS 48 HA -0.0071 0.0149 -0.0002 703 HIS 48 CB -0.0035 0.0178 0.0029 704 HIS 48 HB1 -0.0023 0.0181 0.0034 705 HIS 48 HB2 -0.0056 0.0199 0.0036 706 HIS 48 CD2 -0.0005 0.0199 0.0052 707 HIS 48 HD2 -0.0025 0.0217 0.0057 708 HIS 48 CG -0.0006 0.0179 0.0039 709 HIS 48 NE2 0.0028 0.0190 0.0057 710 HIS 48 HE2 0.0038 0.0201 0.0067 711 HIS 48 ND1 0.0026 0.0159 0.0037 712 HIS 48 HD1 0.0033 0.0143 0.0028 713 HIS 48 CE1 0.0045 0.0167 0.0048 714 HIS 48 HE1 0.0072 0.0156 0.0049 715 HIS 48 C -0.0069 0.0147 -0.0003 716 HIS 48 O -0.0100 0.0159 -0.0005 717 CYS 49 N -0.0160 0.0188 0.0069 718 CYS 49 HN -0.0087 0.0182 0.0032 719 CYS 49 CA -0.0208 0.0217 0.0107 720 CYS 49 HA -0.0274 0.0249 0.0155 721 CYS 49 CB -0.0127 0.0293 0.0116 722 CYS 49 HB1 -0.0064 0.0258 0.0067 723 CYS 49 HB2 -0.0093 0.0351 0.0134 724 CYS 49 SG -0.0180 0.0351 0.0173 725 CYS 49 HG1 -0.0239 0.0267 0.0151 726 CYS 49 C -0.0248 0.0127 0.0072 727 CYS 49 O -0.0291 0.0133 0.0095 728 GLY 50 N -0.0144 0.0091 -0.0049 729 GLY 50 HN -0.0110 0.0112 -0.0028 730 GLY 50 CA -0.0171 0.0039 -0.0072 731 GLY 50 HA1 -0.0219 0.0047 -0.0097 732 GLY 50 HA2 -0.0156 0.0042 -0.0063 733 GLY 50 C -0.0154 -0.0031 -0.0073 734 GLY 50 O -0.0185 -0.0077 -0.0097 735 LYS 51 N -0.0055 -0.0017 -0.0105 736 LYS 51 HN -0.0058 -0.0015 -0.0074 737 LYS 51 CA -0.0047 -0.0060 -0.0100 738 LYS 51 HA -0.0041 -0.0070 -0.0141 739 LYS 51 CB -0.0038 -0.0114 -0.0073 740 LYS 51 HB1 -0.0032 -0.0147 -0.0073 741 LYS 51 HB2 -0.0044 -0.0105 -0.0028 742 LYS 51 CG -0.0031 -0.0136 -0.0102 743 LYS 51 HG1 -0.0027 -0.0169 -0.0074 744 LYS 51 HG2 -0.0038 -0.0103 -0.0106 745 LYS 51 CD -0.0021 -0.0161 -0.0159 746 LYS 51 HD1 -0.0025 -0.0130 -0.0187 747 LYS 51 HD2 -0.0015 -0.0196 -0.0153 748 LYS 51 CE -0.0014 -0.0181 -0.0188 749 LYS 51 HE1 -0.0012 -0.0207 -0.0158 750 LYS 51 HE2 -0.0020 -0.0146 -0.0203 751 LYS 51 NZ -0.0003 -0.0216 -0.0237 752 LYS 51 HZ1 0.0001 -0.0226 -0.0259 753 LYS 51 HZ2 0.0003 -0.0252 -0.0224 754 LYS 51 HZ3 -0.0005 -0.0195 -0.0265 755 LYS 51 C -0.0054 -0.0038 -0.0065 756 LYS 51 O -0.0063 -0.0012 -0.0022 757 TYR 52 N -0.0088 -0.0026 -0.0011 758 TYR 52 HN -0.0097 -0.0040 -0.0024 759 TYR 52 CA -0.0078 -0.0041 -0.0011 760 TYR 52 HA -0.0078 -0.0021 -0.0002 761 TYR 52 CB -0.0100 -0.0062 -0.0037 762 TYR 52 HB1 -0.0089 -0.0078 -0.0037 763 TYR 52 HB2 -0.0104 -0.0079 -0.0048 764 TYR 52 CG -0.0130 -0.0040 -0.0048 765 TYR 52 CD1 -0.0152 -0.0024 -0.0056 766 TYR 52 HD1 -0.0148 -0.0026 -0.0054 767 TYR 52 CE1 -0.0180 -0.0004 -0.0066 768 TYR 52 HE1 -0.0197 0.0009 -0.0072 769 TYR 52 CZ -0.0186 -0.0000 -0.0069 770 TYR 52 OH -0.0214 0.0021 -0.0078 771 TYR 52 HH -0.0214 0.0019 -0.0080 772 TYR 52 CD2 -0.0136 -0.0037 -0.0051 773 TYR 52 HD2 -0.0119 -0.0049 -0.0045 774 TYR 52 CE2 -0.0164 -0.0017 -0.0061 775 TYR 52 HE2 -0.0168 -0.0015 -0.0063 776 TYR 52 C -0.0046 -0.0063 0.0001 777 TYR 52 O -0.0038 -0.0083 -0.0003 778 LEU 53 N 0.0007 -0.0007 -0.0013 779 LEU 53 HN 0.0014 -0.0002 -0.0013 780 LEU 53 CA 0.0021 -0.0016 -0.0007 781 LEU 53 HA 0.0016 -0.0011 -0.0010 782 LEU 53 CB 0.0045 -0.0010 -0.0004 783 LEU 53 HB1 0.0054 -0.0020 0.0001 784 LEU 53 HB2 0.0049 -0.0012 -0.0002 785 LEU 53 CG 0.0052 0.0012 -0.0011 786 LEU 53 HG 0.0045 0.0015 -0.0013 787 LEU 53 CD1 0.0044 0.0029 -0.0018 788 LEU 53 HD11 0.0050 0.0045 -0.0022 789 LEU 53 HD12 0.0027 0.0029 -0.0022 790 LEU 53 HD13 0.0051 0.0027 -0.0016 791 LEU 53 CD2 0.0076 0.0015 -0.0007 792 LEU 53 HD21 0.0082 0.0004 -0.0001 793 LEU 53 HD22 0.0081 0.0031 -0.0011 794 LEU 53 HD23 0.0084 0.0013 -0.0004 795 LEU 53 C 0.0016 -0.0039 0.0000 796 LEU 53 O 0.0014 -0.0049 0.0003 797 SER 54 N -0.0018 -0.0001 -0.0012 798 SER 54 HN -0.0017 0.0001 -0.0012 799 SER 54 CA -0.0018 -0.0003 -0.0012 800 SER 54 HA -0.0018 -0.0005 -0.0012 801 SER 54 CB -0.0020 -0.0003 -0.0011 802 SER 54 HB1 -0.0020 -0.0001 -0.0011 803 SER 54 HB2 -0.0022 -0.0003 -0.0011 804 SER 54 OG -0.0020 -0.0005 -0.0012 805 SER 54 HG1 -0.0021 -0.0006 -0.0011 806 SER 54 C -0.0016 -0.0003 -0.0013 807 SER 54 O -0.0015 -0.0001 -0.0013 808 ILE 55 N -0.0035 0.0066 -0.0019 809 ILE 55 HN -0.0037 0.0066 -0.0021 810 ILE 55 CA -0.0031 0.0063 -0.0016 811 ILE 55 HA -0.0029 0.0064 -0.0013 812 ILE 55 CB -0.0029 0.0062 -0.0015 813 ILE 55 HB -0.0031 0.0060 -0.0018 814 ILE 55 CG2 -0.0031 0.0068 -0.0013 815 ILE 55 HG21 -0.0030 0.0070 -0.0010 816 ILE 55 HG22 -0.0035 0.0070 -0.0015 817 ILE 55 HG23 -0.0030 0.0068 -0.0011 818 ILE 55 CG1 -0.0025 0.0060 -0.0011 819 ILE 55 HG11 -0.0023 0.0055 -0.0013 820 ILE 55 HG12 -0.0024 0.0060 -0.0010 821 ILE 55 CD -0.0022 0.0061 -0.0007 822 ILE 55 HD1 -0.0022 0.0060 -0.0008 823 ILE 55 HD2 -0.0023 0.0066 -0.0005 824 ILE 55 HD3 -0.0019 0.0060 -0.0004 825 ILE 55 C -0.0030 0.0057 -0.0019 826 ILE 55 O -0.0026 0.0054 -0.0017 827 GLY 56 N -0.0038 0.0042 -0.0040 828 GLY 56 HN -0.0041 0.0036 -0.0034 829 GLY 56 CA -0.0013 0.0050 -0.0040 830 GLY 56 HA1 -0.0006 0.0041 -0.0028 831 GLY 56 HA2 -0.0006 0.0052 -0.0040 832 GLY 56 C -0.0007 0.0066 -0.0055 833 GLY 56 O -0.0017 0.0077 -0.0070 834 ASP 57 N 0.0046 0.0240 -0.0144 835 ASP 57 HN -0.0118 0.0611 0.0001 836 ASP 57 CA 0.0252 0.0106 -0.0275 837 ASP 57 HA 0.0220 -0.0354 -0.0329 838 ASP 57 CB -0.0055 0.0409 -0.0064 839 ASP 57 HB1 0.0093 0.0322 -0.0157 840 ASP 57 HB2 -0.0025 0.0884 -0.0007 841 ASP 57 CG -0.0627 0.0216 0.0213 842 ASP 57 OD1 -0.0785 -0.0222 0.0231 843 ASP 57 OD2 -0.0903 0.0505 0.0406 844 ASP 57 C 0.0820 0.0325 -0.0546 845 ASP 57 O 0.1029 0.0349 -0.0655 846 HIS 58 N -0.0048 0.0042 0.0004 847 HIS 58 HN -0.0001 0.0076 -0.0018 848 HIS 58 CA -0.0115 -0.0008 0.0035 849 HIS 58 HA -0.0156 -0.0009 0.0092 850 HIS 58 CB -0.0144 -0.0092 -0.0034 851 HIS 58 HB1 -0.0098 -0.0090 -0.0096 852 HIS 58 HB2 -0.0160 -0.0116 -0.0042 853 HIS 58 CD2 -0.0215 -0.0197 -0.0068 854 HIS 58 HD2 -0.0176 -0.0203 -0.0132 855 HIS 58 CG -0.0208 -0.0149 -0.0017 856 HIS 58 NE2 -0.0285 -0.0238 -0.0024 857 HIS 58 HE2 -0.0309 -0.0281 -0.0045 858 HIS 58 ND1 -0.0272 -0.0161 0.0059 859 HIS 58 HD1 -0.0283 -0.0134 0.0108 860 HIS 58 CE1 -0.0317 -0.0215 0.0052 861 HIS 58 HE1 -0.0373 -0.0239 0.0100 862 HIS 58 C -0.0107 0.0023 0.0064 863 HIS 58 O -0.0047 0.0079 0.0051 864 LYS 59 N -0.0117 -0.0040 0.0084 865 LYS 59 HN -0.0119 -0.0038 0.0084 866 LYS 59 CA -0.0035 -0.0017 0.0079 867 LYS 59 HA -0.0022 -0.0068 0.0085 868 LYS 59 CB 0.0040 -0.0014 0.0076 869 LYS 59 HB1 0.0101 0.0010 0.0071 870 LYS 59 HB2 0.0023 0.0036 0.0070 871 LYS 59 CG 0.0060 -0.0100 0.0087 872 LYS 59 HG1 0.0119 -0.0090 0.0084 873 LYS 59 HG2 0.0005 -0.0114 0.0090 874 LYS 59 CD 0.0073 -0.0178 0.0096 875 LYS 59 HD1 0.0093 -0.0234 0.0103 876 LYS 59 HD2 0.0007 -0.0194 0.0100 877 LYS 59 CE 0.0136 -0.0167 0.0093 878 LYS 59 HE1 0.0141 -0.0228 0.0101 879 LYS 59 HE2 0.0111 -0.0116 0.0087 880 LYS 59 NZ 0.0223 -0.0140 0.0087 881 LYS 59 HZ1 0.0247 -0.0183 0.0092 882 LYS 59 HZ2 0.0220 -0.0079 0.0079 883 LYS 59 HZ3 0.0265 -0.0138 0.0085 884 LYS 59 C -0.0034 0.0066 0.0068 885 LYS 59 O 0.0012 0.0071 0.0066 886 GLN 60 N 0.0031 0.0054 0.0008 887 GLN 60 HN 0.0007 0.0046 0.0008 888 GLN 60 CA 0.0037 0.0084 -0.0013 889 GLN 60 HA 0.0065 0.0092 -0.0012 890 GLN 60 CB 0.0019 0.0103 -0.0032 891 GLN 60 HB1 0.0027 0.0126 -0.0047 892 GLN 60 HB2 -0.0010 0.0098 -0.0035 893 GLN 60 CG 0.0028 0.0098 -0.0026 894 GLN 60 HG1 0.0019 0.0116 -0.0041 895 GLN 60 HG2 0.0013 0.0077 -0.0014 896 GLN 60 CD 0.0066 0.0097 -0.0015 897 GLN 60 OE1 0.0076 0.0073 0.0005 898 GLN 60 NE2 0.0088 0.0122 -0.0028 899 GLN 60 HE21 0.0080 0.0141 -0.0044 900 GLN 60 HE22 0.0113 0.0122 -0.0022 901 GLN 60 C 0.0023 0.0089 -0.0020 902 GLN 60 O -0.0004 0.0076 -0.0017 903 VAL 61 N 0.0048 0.0034 -0.0017 904 VAL 61 HN 0.0047 0.0034 -0.0017 905 VAL 61 CA 0.0056 0.0038 -0.0020 906 VAL 61 HA 0.0057 0.0041 -0.0015 907 VAL 61 CB 0.0062 0.0040 -0.0022 908 VAL 61 HB 0.0060 0.0037 -0.0027 909 VAL 61 CG1 0.0071 0.0044 -0.0026 910 VAL 61 HG11 0.0073 0.0047 -0.0022 911 VAL 61 HG12 0.0076 0.0046 -0.0027 912 VAL 61 HG13 0.0071 0.0041 -0.0033 913 VAL 61 CG2 0.0063 0.0044 -0.0013 914 VAL 61 HG21 0.0068 0.0046 -0.0014 915 VAL 61 HG22 0.0065 0.0047 -0.0008 916 VAL 61 HG23 0.0057 0.0042 -0.0010 917 VAL 61 C 0.0057 0.0035 -0.0028 918 VAL 61 O 0.0053 0.0031 -0.0034 919 TYR 62 N 0.0030 -0.0006 -0.0056 920 TYR 62 HN 0.0036 -0.0005 -0.0046 921 TYR 62 CA 0.0024 -0.0007 -0.0064 922 TYR 62 HA 0.0015 -0.0008 -0.0073 923 TYR 62 CB 0.0017 -0.0008 -0.0051 924 TYR 62 HB1 0.0027 -0.0007 -0.0043 925 TYR 62 HB2 0.0009 -0.0009 -0.0042 926 TYR 62 CG 0.0007 -0.0010 -0.0059 927 TYR 62 CD1 0.0012 -0.0009 -0.0061 928 TYR 62 HD1 0.0025 -0.0007 -0.0057 929 TYR 62 CE1 0.0003 -0.0010 -0.0069 930 TYR 62 HE1 0.0007 -0.0010 -0.0071 931 TYR 62 CZ -0.0013 -0.0013 -0.0075 932 TYR 62 OH -0.0023 -0.0014 -0.0083 933 TYR 62 HH -0.0030 -0.0015 -0.0091 934 TYR 62 CD2 -0.0009 -0.0012 -0.0065 935 TYR 62 HD2 -0.0014 -0.0013 -0.0063 936 TYR 62 CE2 -0.0019 -0.0013 -0.0073 937 TYR 62 HE2 -0.0031 -0.0015 -0.0077 938 TYR 62 C 0.0039 -0.0005 -0.0073 939 TYR 62 O 0.0053 -0.0003 -0.0069 940 LEU 63 N 0.0053 -0.0063 -0.0076 941 LEU 63 HN 0.0049 -0.0064 -0.0078 942 LEU 63 CA 0.0049 -0.0052 -0.0082 943 LEU 63 HA 0.0054 -0.0052 -0.0079 944 LEU 63 CB 0.0052 -0.0038 -0.0085 945 LEU 63 HB1 0.0045 -0.0036 -0.0089 946 LEU 63 HB2 0.0062 -0.0037 -0.0081 947 LEU 63 CG 0.0054 -0.0025 -0.0089 948 LEU 63 HG 0.0045 -0.0027 -0.0092 949 LEU 63 CD1 0.0067 -0.0025 -0.0083 950 LEU 63 HD11 0.0076 -0.0024 -0.0080 951 LEU 63 HD12 0.0068 -0.0016 -0.0086 952 LEU 63 HD13 0.0067 -0.0035 -0.0080 953 LEU 63 CD2 0.0053 -0.0012 -0.0094 954 LEU 63 HD21 0.0055 -0.0003 -0.0096 955 LEU 63 HD22 0.0061 -0.0010 -0.0091 956 LEU 63 HD23 0.0043 -0.0012 -0.0098 957 LEU 63 C 0.0034 -0.0056 -0.0087 958 LEU 63 O 0.0026 -0.0057 -0.0090 959 SER 64 N -0.0039 -0.0072 -0.0063 960 SER 64 HN -0.0036 -0.0074 -0.0064 961 SER 64 CA -0.0038 -0.0070 -0.0057 962 SER 64 HA -0.0043 -0.0067 -0.0057 963 SER 64 CB -0.0036 -0.0070 -0.0051 964 SER 64 HB1 -0.0032 -0.0073 -0.0051 965 SER 64 HB2 -0.0040 -0.0067 -0.0050 966 SER 64 OG -0.0035 -0.0068 -0.0044 967 SER 64 HG1 -0.0031 -0.0071 -0.0044 968 SER 64 C -0.0034 -0.0073 -0.0057 969 SER 64 O -0.0030 -0.0077 -0.0061 970 HIS 65 N -0.0045 0.0012 -0.0159 971 HIS 65 HN -0.0034 0.0125 -0.0150 972 HIS 65 CA 0.0025 -0.0080 -0.0040 973 HIS 65 HA 0.0006 -0.0196 -0.0063 974 HIS 65 CB 0.0090 -0.0020 0.0057 975 HIS 65 HB1 0.0113 0.0098 0.0086 976 HIS 65 HB2 0.0061 -0.0012 0.0011 977 HIS 65 CD2 0.0240 -0.0091 0.0300 978 HIS 65 HD2 0.0269 0.0011 0.0339 979 HIS 65 CG 0.0161 -0.0119 0.0177 980 HIS 65 NE2 0.0279 -0.0221 0.0372 981 HIS 65 HE2 0.0337 -0.0240 0.0465 982 HIS 65 ND1 0.0149 -0.0265 0.0170 983 HIS 65 HD1 0.0098 -0.0314 0.0092 984 HIS 65 CE1 0.0222 -0.0323 0.0289 985 HIS 65 HE1 0.0235 -0.0439 0.0320 986 HIS 65 C 0.0064 -0.0087 0.0021 987 HIS 65 O 0.0093 0.0028 0.0059 988 HIS 66 N -0.0066 -0.0129 -0.0074 989 HIS 66 HN -0.0089 -0.0165 -0.0043 990 HIS 66 CA -0.0095 -0.0115 -0.0109 991 HIS 66 HA -0.0137 -0.0149 -0.0092 992 HIS 66 CB -0.0045 -0.0098 -0.0100 993 HIS 66 HB1 -0.0071 -0.0090 -0.0125 994 HIS 66 HB2 -0.0001 -0.0064 -0.0115 995 HIS 66 CD2 0.0038 -0.0132 -0.0006 996 HIS 66 HD2 0.0082 -0.0099 -0.0021 997 HIS 66 CG -0.0022 -0.0137 -0.0037 998 HIS 66 NE2 0.0033 -0.0180 0.0050 999 HIS 66 HE2 0.0066 -0.0189 0.0082 1000 HIS 66 ND1 -0.0064 -0.0187 -0.0001 1001 HIS 66 HD1 -0.0112 -0.0202 -0.0012 1002 HIS 66 CE1 -0.0030 -0.0211 0.0050 1003 HIS 66 HE1 -0.0049 -0.0252 0.0089 1004 HIS 66 C -0.0128 -0.0079 -0.0174 1005 HIS 66 O -0.0126 -0.0062 -0.0193 1006 LEU 67 N -0.0143 -0.0048 0.0018 1007 LEU 67 HN -0.0150 -0.0039 0.0009 1008 LEU 67 CA -0.0140 -0.0051 0.0023 1009 LEU 67 HA -0.0135 -0.0051 0.0037 1010 LEU 67 CB -0.0147 -0.0036 0.0021 1011 LEU 67 HB1 -0.0153 -0.0035 0.0007 1012 LEU 67 HB2 -0.0150 -0.0025 0.0027 1013 LEU 67 CG -0.0144 -0.0037 0.0029 1014 LEU 67 HG -0.0143 -0.0046 0.0020 1015 LEU 67 CD1 -0.0136 -0.0042 0.0047 1016 LEU 67 HD11 -0.0130 -0.0056 0.0046 1017 LEU 67 HD12 -0.0136 -0.0035 0.0056 1018 LEU 67 HD13 -0.0135 -0.0041 0.0052 1019 LEU 67 CD2 -0.0151 -0.0020 0.0030 1020 LEU 67 HD21 -0.0150 -0.0020 0.0034 1021 LEU 67 HD22 -0.0152 -0.0010 0.0039 1022 LEU 67 HD23 -0.0158 -0.0015 0.0017 1023 LEU 67 C -0.0136 -0.0068 0.0015 1024 LEU 67 O -0.0140 -0.0071 -0.0000 1025 HIS 68 N -0.0031 -0.0064 0.0078 1026 HIS 68 HN -0.0055 -0.0088 0.0095 1027 HIS 68 CA 0.0009 -0.0005 0.0027 1028 HIS 68 HA 0.0064 0.0008 0.0042 1029 HIS 68 CB 0.0025 0.0005 0.0024 1030 HIS 68 HB1 -0.0030 -0.0008 0.0009 1031 HIS 68 HB2 0.0057 -0.0020 0.0074 1032 HIS 68 CD2 0.0066 0.0096 -0.0068 1033 HIS 68 HD2 0.0021 0.0087 -0.0083 1034 HIS 68 CG 0.0074 0.0064 -0.0022 1035 HIS 68 NE2 0.0128 0.0146 -0.0096 1036 HIS 68 HE2 0.0135 0.0182 -0.0137 1037 HIS 68 ND1 0.0139 0.0092 -0.0021 1038 HIS 68 HD1 0.0158 0.0079 0.0008 1039 HIS 68 CE1 0.0169 0.0142 -0.0066 1040 HIS 68 HE1 0.0220 0.0176 -0.0079 1041 HIS 68 C -0.0032 0.0030 -0.0042 1042 HIS 68 O -0.0103 0.0013 -0.0061 1043 GLY 69 N -0.0037 0.0060 0.0013 1044 GLY 69 HN -0.0018 0.0078 0.0027 1045 GLY 69 CA -0.0050 0.0044 -0.0026 1046 GLY 69 HA1 -0.0040 0.0051 -0.0028 1047 GLY 69 HA2 -0.0079 0.0022 -0.0022 1048 GLY 69 C -0.0038 0.0046 -0.0068 1049 GLY 69 O -0.0058 0.0025 -0.0097 1050 ASP 70 N 0.0096 0.0172 -0.0145 1051 ASP 70 HN 0.0212 0.0142 -0.0095 1052 ASP 70 CA 0.0027 0.0209 -0.0200 1053 ASP 70 HA -0.0030 0.0284 -0.0302 1054 ASP 70 CB 0.0171 0.0232 -0.0215 1055 ASP 70 HB1 0.0123 0.0275 -0.0275 1056 ASP 70 HB2 0.0224 0.0158 -0.0115 1057 ASP 70 CG 0.0315 0.0303 -0.0294 1058 ASP 70 OD1 0.0282 0.0396 -0.0417 1059 ASP 70 OD2 0.0457 0.0263 -0.0228 1060 ASP 70 C -0.0112 0.0132 -0.0112 1061 ASP 70 O -0.0115 0.0036 0.0012 1062 HIS 71 N -0.0085 0.0092 -0.0035 1063 HIS 71 HN -0.0086 0.0110 -0.0038 1064 HIS 71 CA -0.0109 0.0078 -0.0038 1065 HIS 71 HA -0.0119 0.0087 -0.0042 1066 HIS 71 CB -0.0123 0.0082 -0.0042 1067 HIS 71 HB1 -0.0142 0.0073 -0.0045 1068 HIS 71 HB2 -0.0114 0.0074 -0.0038 1069 HIS 71 CD2 -0.0117 0.0124 -0.0049 1070 HIS 71 HD2 -0.0106 0.0118 -0.0045 1071 HIS 71 CG -0.0126 0.0109 -0.0048 1072 HIS 71 NE2 -0.0124 0.0148 -0.0055 1073 HIS 71 HE2 -0.0120 0.0163 -0.0057 1074 HIS 71 ND1 -0.0138 0.0124 -0.0054 1075 HIS 71 HD1 -0.0147 0.0118 -0.0055 1076 HIS 71 CE1 -0.0137 0.0147 -0.0058 1077 HIS 71 HE1 -0.0145 0.0163 -0.0064 1078 HIS 71 C -0.0110 0.0050 -0.0033 1079 HIS 71 O -0.0118 0.0034 -0.0032 1080 SER 72 N -0.0084 -0.0009 0.0025 1081 SER 72 HN -0.0082 -0.0006 0.0027 1082 SER 72 CA -0.0082 -0.0012 0.0022 1083 SER 72 HA -0.0084 -0.0014 0.0021 1084 SER 72 CB -0.0078 -0.0014 0.0020 1085 SER 72 HB1 -0.0077 -0.0017 0.0017 1086 SER 72 HB2 -0.0075 -0.0012 0.0021 1087 SER 72 OG -0.0081 -0.0015 0.0019 1088 SER 72 HG1 -0.0081 -0.0013 0.0021 1089 SER 72 C -0.0078 -0.0011 0.0022 1090 SER 72 O -0.0076 -0.0013 0.0020 1091 LEU 73 N 0.0008 -0.0011 0.0090 1092 LEU 73 HN 0.0011 -0.0023 0.0092 1093 LEU 73 CA 0.0025 -0.0026 0.0088 1094 LEU 73 HA 0.0019 -0.0011 0.0086 1095 LEU 73 CB 0.0017 -0.0060 0.0101 1096 LEU 73 HB1 0.0026 -0.0068 0.0100 1097 LEU 73 HB2 0.0028 -0.0077 0.0102 1098 LEU 73 CG -0.0019 -0.0065 0.0115 1099 LEU 73 HG -0.0029 -0.0058 0.0117 1100 LEU 73 CD1 -0.0023 -0.0101 0.0128 1101 LEU 73 HD11 -0.0048 -0.0105 0.0138 1102 LEU 73 HD12 -0.0010 -0.0116 0.0128 1103 LEU 73 HD13 -0.0014 -0.0109 0.0127 1104 LEU 73 CD2 -0.0037 -0.0045 0.0116 1105 LEU 73 HD21 -0.0035 -0.0019 0.0107 1106 LEU 73 HD22 -0.0062 -0.0049 0.0126 1107 LEU 73 HD23 -0.0028 -0.0051 0.0114 1108 LEU 73 C 0.0061 -0.0027 0.0076 1109 LEU 73 O 0.0072 -0.0037 0.0074 1110 PHE 74 N 0.0108 0.0026 0.0104 1111 PHE 74 HN 0.0118 0.0026 0.0095 1112 PHE 74 CA 0.0119 0.0027 0.0093 1113 PHE 74 HA 0.0107 0.0026 0.0103 1114 PHE 74 CB 0.0115 0.0035 0.0060 1115 PHE 74 HB1 0.0126 0.0035 0.0051 1116 PHE 74 HB2 0.0125 0.0036 0.0049 1117 PHE 74 CG 0.0084 0.0041 0.0053 1118 PHE 74 CD1 0.0068 0.0045 0.0047 1119 PHE 74 HD1 0.0079 0.0043 0.0050 1120 PHE 74 CE1 0.0039 0.0051 0.0040 1121 PHE 74 HE1 0.0027 0.0054 0.0037 1122 PHE 74 CZ 0.0025 0.0054 0.0037 1123 PHE 74 HZ 0.0003 0.0059 0.0031 1124 PHE 74 CD2 0.0070 0.0044 0.0050 1125 PHE 74 HD2 0.0082 0.0041 0.0053 1126 PHE 74 CE2 0.0041 0.0050 0.0042 1127 PHE 74 HE2 0.0030 0.0052 0.0040 1128 PHE 74 C 0.0151 0.0021 0.0098 1129 PHE 74 O 0.0168 0.0017 0.0104 1130 HIS 75 N 0.0178 0.0035 0.0021 1131 HIS 75 HN 0.0157 0.0033 0.0020 1132 HIS 75 CA 0.0184 0.0041 0.0025 1133 HIS 75 HA 0.0208 0.0040 0.0024 1134 HIS 75 CB 0.0173 0.0065 0.0046 1135 HIS 75 HB1 0.0148 0.0066 0.0048 1136 HIS 75 HB2 0.0185 0.0078 0.0056 1137 HIS 75 CD2 0.0190 0.0065 0.0046 1138 HIS 75 HD2 0.0201 0.0048 0.0032 1139 HIS 75 CG 0.0177 0.0074 0.0054 1140 HIS 75 NE2 0.0187 0.0081 0.0059 1141 HIS 75 HE2 0.0193 0.0079 0.0058 1142 HIS 75 ND1 0.0166 0.0096 0.0072 1143 HIS 75 HD1 0.0157 0.0107 0.0082 1144 HIS 75 CE1 0.0173 0.0100 0.0075 1145 HIS 75 HE1 0.0168 0.0115 0.0088 1146 HIS 75 C 0.0168 0.0023 0.0011 1147 HIS 75 O 0.0141 0.0018 0.0008 1148 LEU 76 N 0.0191 0.0049 -0.0002 1149 LEU 76 HN 0.0211 0.0041 0.0012 1150 LEU 76 CA 0.0176 0.0020 -0.0026 1151 LEU 76 HA 0.0160 0.0026 -0.0037 1152 LEU 76 CB 0.0197 -0.0017 -0.0020 1153 LEU 76 HB1 0.0184 -0.0038 -0.0038 1154 LEU 76 HB2 0.0210 -0.0025 -0.0012 1155 LEU 76 CG 0.0219 -0.0018 -0.0001 1156 LEU 76 HG 0.0231 0.0004 0.0017 1157 LEU 76 CD1 0.0241 -0.0054 0.0005 1158 LEU 76 HD11 0.0229 -0.0077 -0.0012 1159 LEU 76 HD12 0.0256 -0.0055 0.0018 1160 LEU 76 HD13 0.0253 -0.0058 0.0015 1161 LEU 76 CD2 0.0203 -0.0012 -0.0013 1162 LEU 76 HD21 0.0188 0.0015 -0.0017 1163 LEU 76 HD22 0.0220 -0.0012 0.0001 1164 LEU 76 HD23 0.0191 -0.0033 -0.0030 1165 LEU 76 C 0.0159 0.0017 -0.0041 1166 LEU 76 O 0.0172 0.0010 -0.0033 1167 GLU 77 N 0.0045 -0.0080 -0.0032 1168 GLU 77 HN 0.0031 -0.0100 -0.0034 1169 GLU 77 CA -0.0004 -0.0056 -0.0030 1170 GLU 77 HA 0.0016 -0.0027 -0.0026 1171 GLU 77 CB -0.0051 -0.0017 -0.0026 1172 GLU 77 HB1 -0.0088 -0.0001 -0.0025 1173 GLU 77 HB2 -0.0073 -0.0044 -0.0029 1174 GLU 77 CG -0.0020 0.0040 -0.0020 1175 GLU 77 HG1 0.0003 0.0027 -0.0021 1176 GLU 77 HG2 0.0016 0.0057 -0.0018 1177 GLU 77 CD -0.0064 0.0092 -0.0015 1178 GLU 77 OE1 -0.0103 0.0088 -0.0016 1179 GLU 77 OE2 -0.0054 0.0142 -0.0009 1180 GLU 77 C -0.0034 -0.0110 -0.0036 1181 GLU 77 O -0.0062 -0.0149 -0.0040 1182 HIS 78 N -0.0123 -0.0148 -0.0056 1183 HIS 78 HN -0.0132 -0.0149 -0.0067 1184 HIS 78 CA -0.0132 -0.0143 -0.0038 1185 HIS 78 HA -0.0122 -0.0141 -0.0026 1186 HIS 78 CB -0.0150 -0.0139 -0.0034 1187 HIS 78 HB1 -0.0159 -0.0135 -0.0023 1188 HIS 78 HB2 -0.0159 -0.0140 -0.0047 1189 HIS 78 CD2 -0.0147 -0.0140 -0.0036 1190 HIS 78 HD2 -0.0150 -0.0143 -0.0051 1191 HIS 78 CG -0.0146 -0.0138 -0.0027 1192 HIS 78 NE2 -0.0143 -0.0137 -0.0024 1193 HIS 78 HE2 -0.0143 -0.0138 -0.0026 1194 HIS 78 ND1 -0.0142 -0.0134 -0.0009 1195 HIS 78 HD1 -0.0141 -0.0131 0.0002 1196 HIS 78 CE1 -0.0141 -0.0134 -0.0007 1197 HIS 78 HE1 -0.0137 -0.0131 0.0006 1198 HIS 78 C -0.0136 -0.0142 -0.0038 1199 HIS 78 O -0.0146 -0.0144 -0.0051 1200 HIS 79 N 0.0009 -0.0101 0.0162 1201 HIS 79 HN -0.0032 -0.0108 0.0105 1202 HIS 79 CA 0.0054 -0.0103 0.0158 1203 HIS 79 HA 0.0120 -0.0099 0.0201 1204 HIS 79 CB -0.0016 -0.0096 0.0189 1205 HIS 79 HB1 0.0017 -0.0100 0.0173 1206 HIS 79 HB2 -0.0086 -0.0099 0.0149 1207 HIS 79 CD2 -0.0127 -0.0069 0.0340 1208 HIS 79 HD2 -0.0199 -0.0071 0.0311 1209 HIS 79 CG -0.0039 -0.0079 0.0295 1210 HIS 79 NE2 -0.0109 -0.0055 0.0436 1211 HIS 79 HE2 -0.0158 -0.0046 0.0489 1212 HIS 79 ND1 0.0033 -0.0072 0.0359 1213 HIS 79 HD1 0.0103 -0.0077 0.0345 1214 HIS 79 CE1 -0.0012 -0.0058 0.0443 1215 HIS 79 HE1 0.0024 -0.0049 0.0511 1216 HIS 79 C 0.0081 -0.0120 0.0054 1217 HIS 79 O 0.0017 -0.0127 -0.0009 1218 GLY 80 N 0.0537 -0.1327 -0.0256 1219 GLY 80 HN 0.0166 -0.2119 -0.0458 1220 GLY 80 CA 0.0596 0.0042 0.0139 1221 GLY 80 HA1 0.1701 0.0421 0.0162 1222 GLY 80 HA2 0.0158 -0.0067 0.0142 1223 GLY 80 C -0.0324 0.1100 0.0521 1224 GLY 80 O -0.1603 0.0841 0.0548 1225 GLY 81 N -0.0097 0.0808 0.0301 1226 GLY 81 HN 0.0083 0.0838 0.0586 1227 GLY 81 CA -0.0190 0.0800 0.0157 1228 GLY 81 HA1 -0.0100 0.0971 0.0393 1229 GLY 81 HA2 -0.0419 0.0946 -0.0097 1230 GLY 81 C -0.0087 0.0344 0.0035 1231 GLY 81 O -0.0181 0.0279 -0.0144 1232 LYS 82 N -0.0127 0.0008 0.0055 1233 LYS 82 HN -0.0135 0.0025 0.0067 1234 LYS 82 CA -0.0102 -0.0040 0.0042 1235 LYS 82 HA -0.0091 -0.0059 0.0050 1236 LYS 82 CB -0.0088 -0.0060 0.0076 1237 LYS 82 HB1 -0.0069 -0.0097 0.0065 1238 LYS 82 HB2 -0.0099 -0.0041 0.0069 1239 LYS 82 CG -0.0084 -0.0056 0.0135 1240 LYS 82 HG1 -0.0103 -0.0019 0.0146 1241 LYS 82 HG2 -0.0072 -0.0077 0.0142 1242 LYS 82 CD -0.0074 -0.0070 0.0170 1243 LYS 82 HD1 -0.0054 -0.0107 0.0162 1244 LYS 82 HD2 -0.0086 -0.0050 0.0157 1245 LYS 82 CE -0.0074 -0.0059 0.0228 1246 LYS 82 HE1 -0.0067 -0.0068 0.0250 1247 LYS 82 HE2 -0.0094 -0.0021 0.0235 1248 LYS 82 NZ -0.0058 -0.0084 0.0248 1249 LYS 82 HZ1 -0.0040 -0.0119 0.0240 1250 LYS 82 HZ2 -0.0065 -0.0075 0.0230 1251 LYS 82 HZ3 -0.0058 -0.0078 0.0288 1252 LYS 82 C -0.0102 -0.0050 -0.0015 1253 LYS 82 O -0.0119 -0.0023 -0.0039 1254 VAL 83 N -0.0064 -0.0144 -0.0033 1255 VAL 83 HN -0.0063 -0.0158 -0.0029 1256 VAL 83 CA -0.0050 -0.0134 -0.0045 1257 VAL 83 HA -0.0055 -0.0119 -0.0048 1258 VAL 83 CB -0.0033 -0.0138 -0.0052 1259 VAL 83 HB -0.0038 -0.0134 -0.0051 1260 VAL 83 CG1 -0.0024 -0.0159 -0.0049 1261 VAL 83 HG11 -0.0013 -0.0161 -0.0055 1262 VAL 83 HG12 -0.0034 -0.0168 -0.0041 1263 VAL 83 HG13 -0.0019 -0.0163 -0.0051 1264 VAL 83 CG2 -0.0020 -0.0124 -0.0065 1265 VAL 83 HG21 -0.0009 -0.0125 -0.0070 1266 VAL 83 HG22 -0.0014 -0.0128 -0.0066 1267 VAL 83 HG23 -0.0027 -0.0109 -0.0067 1268 VAL 83 C -0.0045 -0.0138 -0.0046 1269 VAL 83 O -0.0044 -0.0154 -0.0040 1270 SER 84 N -0.0048 -0.0124 -0.0022 1271 SER 84 HN -0.0041 -0.0107 -0.0020 1272 SER 84 CA -0.0053 -0.0112 -0.0019 1273 SER 84 HA -0.0059 -0.0133 -0.0021 1274 SER 84 CB -0.0083 -0.0087 -0.0013 1275 SER 84 HB1 -0.0077 -0.0064 -0.0011 1276 SER 84 HB2 -0.0105 -0.0100 -0.0011 1277 SER 84 OG -0.0091 -0.0078 -0.0011 1278 SER 84 HG1 -0.0111 -0.0064 -0.0007 1279 SER 84 C -0.0021 -0.0095 -0.0022 1280 SER 84 O -0.0002 -0.0080 -0.0023 1281 ILE 85 N 0.0002 -0.0026 -0.0030 1282 ILE 85 HN -0.0016 -0.0028 -0.0037 1283 ILE 85 CA 0.0026 -0.0016 -0.0017 1284 ILE 85 HA 0.0045 -0.0016 -0.0011 1285 ILE 85 CB 0.0034 -0.0035 -0.0021 1286 ILE 85 HB 0.0016 -0.0031 -0.0026 1287 ILE 85 CG2 0.0063 -0.0026 -0.0008 1288 ILE 85 HG21 0.0069 -0.0041 -0.0011 1289 ILE 85 HG22 0.0060 -0.0003 -0.0001 1290 ILE 85 HG23 0.0081 -0.0029 -0.0002 1291 ILE 85 CG1 0.0036 -0.0068 -0.0032 1292 ILE 85 HG11 0.0041 -0.0081 -0.0034 1293 ILE 85 HG12 0.0014 -0.0074 -0.0042 1294 ILE 85 CD 0.0059 -0.0079 -0.0027 1295 ILE 85 HD1 0.0057 -0.0102 -0.0036 1296 ILE 85 HD2 0.0081 -0.0077 -0.0019 1297 ILE 85 HD3 0.0056 -0.0066 -0.0024 1298 ILE 85 C 0.0018 0.0015 -0.0010 1299 ILE 85 O -0.0004 0.0022 -0.0015 1300 LYS 86 N 0.0011 0.0012 -0.0050 1301 LYS 86 HN 0.0031 0.0022 -0.0053 1302 LYS 86 CA 0.0008 0.0043 -0.0045 1303 LYS 86 HA -0.0007 0.0024 -0.0044 1304 LYS 86 CB -0.0023 0.0085 -0.0033 1305 LYS 86 HB1 -0.0056 0.0070 -0.0027 1306 LYS 86 HB2 -0.0031 0.0103 -0.0029 1307 LYS 86 CG -0.0004 0.0120 -0.0034 1308 LYS 86 HG1 0.0028 0.0138 -0.0039 1309 LYS 86 HG2 0.0005 0.0102 -0.0038 1310 LYS 86 CD -0.0040 0.0156 -0.0021 1311 LYS 86 HD1 -0.0069 0.0136 -0.0016 1312 LYS 86 HD2 -0.0053 0.0171 -0.0016 1313 LYS 86 CE -0.0024 0.0195 -0.0020 1314 LYS 86 HE1 0.0003 0.0217 -0.0023 1315 LYS 86 HE2 -0.0009 0.0179 -0.0025 1316 LYS 86 NZ -0.0062 0.0223 -0.0007 1317 LYS 86 HZ1 -0.0089 0.0219 -0.0002 1318 LYS 86 HZ2 -0.0074 0.0210 -0.0006 1319 LYS 86 HZ3 -0.0053 0.0258 -0.0006 1320 LYS 86 C 0.0054 0.0059 -0.0054 1321 LYS 86 O 0.0088 0.0056 -0.0063 1322 GLY 87 N -0.0046 0.0028 -0.0057 1323 GLY 87 HN -0.0044 0.0034 -0.0066 1324 GLY 87 CA -0.0034 0.0034 -0.0054 1325 GLY 87 HA1 -0.0020 0.0040 -0.0048 1326 GLY 87 HA2 -0.0038 0.0027 -0.0046 1327 GLY 87 C -0.0033 0.0045 -0.0073 1328 GLY 87 O -0.0044 0.0045 -0.0088 1329 HIS 88 N -0.0028 -0.0016 -0.0138 1330 HIS 88 HN -0.0041 -0.0010 -0.0143 1331 HIS 88 CA -0.0033 -0.0023 -0.0104 1332 HIS 88 HA -0.0009 -0.0034 -0.0096 1333 HIS 88 CB -0.0050 -0.0022 -0.0080 1334 HIS 88 HB1 -0.0075 -0.0011 -0.0084 1335 HIS 88 HB2 -0.0039 -0.0026 -0.0084 1336 HIS 88 CD2 -0.0070 -0.0030 -0.0018 1337 HIS 88 HD2 -0.0094 -0.0021 -0.0017 1338 HIS 88 CG -0.0047 -0.0032 -0.0044 1339 HIS 88 NE2 -0.0054 -0.0043 0.0008 1340 HIS 88 HE2 -0.0064 -0.0044 0.0031 1341 HIS 88 ND1 -0.0018 -0.0046 -0.0035 1342 HIS 88 HD1 0.0002 -0.0050 -0.0049 1343 HIS 88 CE1 -0.0024 -0.0051 -0.0003 1344 HIS 88 HE1 -0.0007 -0.0062 0.0012 1345 HIS 88 C -0.0048 -0.0018 -0.0101 1346 HIS 88 O -0.0066 -0.0006 -0.0121 1347 HIS 89 N -0.0143 -0.0136 -0.0208 1348 HIS 89 HN -0.0124 -0.0175 -0.0162 1349 HIS 89 CA -0.0128 -0.0165 -0.0174 1350 HIS 89 HA -0.0111 -0.0224 -0.0100 1351 HIS 89 CB -0.0239 -0.0143 -0.0173 1352 HIS 89 HB1 -0.0224 -0.0171 -0.0139 1353 HIS 89 HB2 -0.0260 -0.0083 -0.0246 1354 HIS 89 CD2 -0.0451 -0.0122 -0.0142 1355 HIS 89 HD2 -0.0482 -0.0063 -0.0212 1356 HIS 89 CG -0.0345 -0.0164 -0.0116 1357 HIS 89 NE2 -0.0518 -0.0171 -0.0060 1358 HIS 89 HE2 -0.0603 -0.0159 -0.0052 1359 HIS 89 ND1 -0.0343 -0.0238 -0.0019 1360 HIS 89 HD1 -0.0277 -0.0281 0.0021 1361 HIS 89 CE1 -0.0449 -0.0240 0.0012 1362 HIS 89 HE1 -0.0479 -0.0290 0.0087 1363 HIS 89 C -0.0019 -0.0146 -0.0228 1364 HIS 89 O 0.0002 -0.0161 -0.0215 1365 HIS 90 N -0.0100 -0.0049 -0.0169 1366 HIS 90 HN -0.0079 -0.0038 -0.0222 1367 HIS 90 CA -0.0094 -0.0019 -0.0127 1368 HIS 90 HA -0.0065 0.0018 -0.0161 1369 HIS 90 CB -0.0091 0.0025 -0.0050 1370 HIS 90 HB1 -0.0092 0.0039 -0.0017 1371 HIS 90 HB2 -0.0117 -0.0006 -0.0015 1372 HIS 90 CD2 -0.0040 0.0098 -0.0094 1373 HIS 90 HD2 -0.0055 0.0060 -0.0114 1374 HIS 90 CG -0.0052 0.0090 -0.0063 1375 HIS 90 NE2 -0.0001 0.0168 -0.0096 1376 HIS 90 HE2 0.0016 0.0189 -0.0116 1377 HIS 90 ND1 -0.0022 0.0155 -0.0045 1378 HIS 90 HD1 -0.0024 0.0167 -0.0014 1379 HIS 90 CE1 0.0008 0.0200 -0.0066 1380 HIS 90 HE1 0.0036 0.0256 -0.0058 1381 HIS 90 C -0.0122 -0.0067 -0.0121 1382 HIS 90 O -0.0125 -0.0051 -0.0077 1383 HIS 91 N -0.0158 -0.0083 -0.0103 1384 HIS 91 HN -0.0190 -0.0102 -0.0125 1385 HIS 91 CA -0.0139 -0.0065 -0.0090 1386 HIS 91 HA -0.0102 -0.0072 -0.0062 1387 HIS 91 CB -0.0159 -0.0102 -0.0102 1388 HIS 91 HB1 -0.0143 -0.0090 -0.0091 1389 HIS 91 HB2 -0.0197 -0.0097 -0.0131 1390 HIS 91 CD2 -0.0182 -0.0211 -0.0110 1391 HIS 91 HD2 -0.0219 -0.0214 -0.0137 1392 HIS 91 CG -0.0152 -0.0164 -0.0092 1393 HIS 91 NE2 -0.0156 -0.0256 -0.0087 1394 HIS 91 HE2 -0.0167 -0.0297 -0.0092 1395 HIS 91 ND1 -0.0108 -0.0180 -0.0058 1396 HIS 91 HD1 -0.0079 -0.0154 -0.0039 1397 HIS 91 CE1 -0.0111 -0.0235 -0.0056 1398 HIS 91 HE1 -0.0083 -0.0262 -0.0033 1399 HIS 91 C -0.0144 -0.0003 -0.0099 1400 HIS 91 O -0.0178 0.0023 -0.0126 1401 TYR 92 N -0.0098 0.0027 -0.0002 1402 TYR 92 HN -0.0106 0.0024 0.0003 1403 TYR 92 CA -0.0101 0.0018 0.0001 1404 TYR 92 HA -0.0094 0.0024 -0.0005 1405 TYR 92 CB -0.0117 0.0021 0.0012 1406 TYR 92 HB1 -0.0120 0.0012 0.0014 1407 TYR 92 HB2 -0.0125 0.0017 0.0017 1408 TYR 92 CG -0.0122 0.0040 0.0012 1409 TYR 92 CD1 -0.0126 0.0053 0.0013 1410 TYR 92 HD1 -0.0125 0.0050 0.0013 1411 TYR 92 CE1 -0.0130 0.0071 0.0013 1412 TYR 92 HE1 -0.0132 0.0081 0.0014 1413 TYR 92 CZ -0.0130 0.0075 0.0013 1414 TYR 92 OH -0.0133 0.0093 0.0013 1415 TYR 92 HH -0.0132 0.0093 0.0012 1416 TYR 92 CD2 -0.0123 0.0044 0.0012 1417 TYR 92 HD2 -0.0120 0.0034 0.0012 1418 TYR 92 CE2 -0.0127 0.0062 0.0013 1419 TYR 92 HE2 -0.0127 0.0065 0.0013 1420 TYR 92 C -0.0096 -0.0002 -0.0000 1421 TYR 92 O -0.0099 -0.0011 0.0003 1422 ILE 93 N -0.0012 0.0045 -0.0004 1423 ILE 93 HN -0.0008 0.0043 -0.0003 1424 ILE 93 CA -0.0007 0.0033 -0.0004 1425 ILE 93 HA -0.0006 0.0040 -0.0003 1426 ILE 93 CB 0.0009 0.0024 -0.0001 1427 ILE 93 HB 0.0008 0.0016 -0.0003 1428 ILE 93 CG2 0.0023 0.0038 0.0004 1429 ILE 93 HG21 0.0035 0.0032 0.0006 1430 ILE 93 HG22 0.0024 0.0046 0.0006 1431 ILE 93 HG23 0.0019 0.0046 0.0004 1432 ILE 93 CG1 0.0016 0.0011 -0.0001 1433 ILE 93 HG11 0.0020 0.0019 0.0001 1434 ILE 93 HG12 0.0006 0.0003 -0.0005 1435 ILE 93 CD 0.0031 -0.0000 0.0001 1436 ILE 93 HD1 0.0027 -0.0008 -0.0002 1437 ILE 93 HD2 0.0035 -0.0009 0.0000 1438 ILE 93 HD3 0.0042 0.0007 0.0005 1439 ILE 93 C -0.0021 0.0020 -0.0009 1440 ILE 93 O -0.0026 0.0011 -0.0012 1441 SER 94 N -0.0015 0.0030 0.0001 1442 SER 94 HN -0.0011 0.0042 0.0010 1443 SER 94 CA -0.0037 0.0022 -0.0018 1444 SER 94 HA -0.0039 0.0010 -0.0025 1445 SER 94 CB -0.0058 0.0047 -0.0020 1446 SER 94 HB1 -0.0058 0.0058 -0.0015 1447 SER 94 HB2 -0.0055 0.0059 -0.0012 1448 SER 94 OG -0.0081 0.0041 -0.0039 1449 SER 94 HG1 -0.0085 0.0033 -0.0045 1450 SER 94 C -0.0038 0.0007 -0.0026 1451 SER 94 O -0.0032 0.0015 -0.0018 1452 ALA 95 N -0.0019 0.0011 -0.0058 1453 ALA 95 HN -0.0026 0.0003 -0.0066 1454 ALA 95 CA -0.0018 0.0003 -0.0058 1455 ALA 95 HA -0.0009 0.0010 -0.0047 1456 ALA 95 CB -0.0015 -0.0023 -0.0056 1457 ALA 95 HB1 -0.0024 -0.0031 -0.0068 1458 ALA 95 HB2 -0.0014 -0.0030 -0.0056 1459 ALA 95 HB3 -0.0004 -0.0028 -0.0045 1460 ALA 95 C -0.0033 0.0009 -0.0073 1461 ALA 95 O -0.0045 0.0005 -0.0087 1462 ASP 96 N 0.0000 0.0020 -0.0073 1463 ASP 96 HN 0.0017 0.0025 -0.0064 1464 ASP 96 CA -0.0017 0.0019 -0.0084 1465 ASP 96 HA -0.0033 0.0027 -0.0095 1466 ASP 96 CB -0.0007 0.0036 -0.0080 1467 ASP 96 HB1 -0.0019 0.0035 -0.0087 1468 ASP 96 HB2 0.0011 0.0029 -0.0068 1469 ASP 96 CG -0.0002 0.0067 -0.0081 1470 ASP 96 OD1 0.0009 0.0082 -0.0076 1471 ASP 96 OD2 -0.0010 0.0076 -0.0087 1472 ASP 96 C -0.0022 -0.0011 -0.0083 1473 ASP 96 O -0.0010 -0.0030 -0.0074 1474 HIS 97 N 0.0012 -0.0091 -0.0062 1475 HIS 97 HN 0.0027 -0.0102 -0.0060 1476 HIS 97 CA 0.0014 -0.0063 -0.0056 1477 HIS 97 HA 0.0009 -0.0056 -0.0055 1478 HIS 97 CB 0.0042 -0.0056 -0.0047 1479 HIS 97 HB1 0.0043 -0.0035 -0.0042 1480 HIS 97 HB2 0.0048 -0.0063 -0.0047 1481 HIS 97 CD2 0.0066 -0.0058 -0.0041 1482 HIS 97 HD2 0.0058 -0.0042 -0.0040 1483 HIS 97 CG 0.0060 -0.0067 -0.0045 1484 HIS 97 NE2 0.0084 -0.0075 -0.0040 1485 HIS 97 HE2 0.0090 -0.0076 -0.0039 1486 HIS 97 ND1 0.0075 -0.0088 -0.0046 1487 HIS 97 HD1 0.0075 -0.0098 -0.0048 1488 HIS 97 CE1 0.0089 -0.0093 -0.0043 1489 HIS 97 HE1 0.0103 -0.0109 -0.0043 1490 HIS 97 C -0.0003 -0.0050 -0.0057 1491 HIS 97 O -0.0009 -0.0027 -0.0054 1492 HIS 98 N -0.0033 0.0000 -0.0018 1493 HIS 98 HN -0.0031 -0.0009 -0.0020 1494 HIS 98 CA -0.0009 -0.0057 -0.0071 1495 HIS 98 HA -0.0010 -0.0020 -0.0101 1496 HIS 98 CB -0.0006 -0.0136 -0.0018 1497 HIS 98 HB1 -0.0005 -0.0175 0.0013 1498 HIS 98 HB2 -0.0022 -0.0112 0.0033 1499 HIS 98 CD2 0.0038 -0.0284 -0.0082 1500 HIS 98 HD2 0.0041 -0.0331 -0.0054 1501 HIS 98 CG 0.0019 -0.0197 -0.0072 1502 HIS 98 NE2 0.0055 -0.0304 -0.0138 1503 HIS 98 HE2 0.0072 -0.0363 -0.0159 1504 HIS 98 ND1 0.0023 -0.0162 -0.0121 1505 HIS 98 HD1 0.0012 -0.0099 -0.0126 1506 HIS 98 CE1 0.0045 -0.0229 -0.0159 1507 HIS 98 HE1 0.0054 -0.0223 -0.0202 1508 HIS 98 C 0.0014 -0.0090 -0.0145 1509 HIS 98 O 0.0013 -0.0093 -0.0138 1510 GLY 99 N 0.0073 -0.0041 -0.0083 1511 GLY 99 HN 0.0077 -0.0069 -0.0075 1512 GLY 99 CA 0.0108 -0.0014 -0.0083 1513 GLY 99 HA1 0.0103 0.0006 -0.0089 1514 GLY 99 HA2 0.0132 -0.0032 -0.0073 1515 GLY 99 C 0.0120 0.0009 -0.0086 1516 GLY 99 O 0.0107 0.0001 -0.0087 1517 HIS 100 N 0.0085 0.0016 -0.0064 1518 HIS 100 HN 0.0083 0.0010 -0.0065 1519 HIS 100 CA 0.0107 0.0047 -0.0063 1520 HIS 100 HA 0.0128 0.0038 -0.0070 1521 HIS 100 CB 0.0122 0.0062 -0.0064 1522 HIS 100 HB1 0.0139 0.0085 -0.0063 1523 HIS 100 HB2 0.0100 0.0071 -0.0057 1524 HIS 100 CD2 0.0170 0.0019 -0.0084 1525 HIS 100 HD2 0.0182 0.0016 -0.0087 1526 HIS 100 CG 0.0143 0.0038 -0.0074 1527 HIS 100 NE2 0.0181 0.0004 -0.0089 1528 HIS 100 HE2 0.0202 -0.0011 -0.0097 1529 HIS 100 ND1 0.0137 0.0034 -0.0073 1530 HIS 100 HD1 0.0119 0.0046 -0.0066 1531 HIS 100 CE1 0.0160 0.0014 -0.0082 1532 HIS 100 HE1 0.0164 0.0007 -0.0085 1533 HIS 100 C 0.0091 0.0077 -0.0054 1534 HIS 100 O 0.0064 0.0089 -0.0045 1535 VAL 101 N 0.0078 0.0051 -0.0033 1536 VAL 101 HN 0.0086 0.0045 -0.0027 1537 VAL 101 CA 0.0076 0.0053 -0.0035 1538 VAL 101 HA 0.0067 0.0051 -0.0043 1539 VAL 101 CB 0.0084 0.0040 -0.0030 1540 VAL 101 HB 0.0093 0.0041 -0.0021 1541 VAL 101 CG1 0.0083 0.0042 -0.0030 1542 VAL 101 HG11 0.0086 0.0053 -0.0026 1543 VAL 101 HG12 0.0074 0.0040 -0.0038 1544 VAL 101 HG13 0.0089 0.0032 -0.0026 1545 VAL 101 CG2 0.0080 0.0024 -0.0036 1546 VAL 101 HG21 0.0071 0.0023 -0.0044 1547 VAL 101 HG22 0.0081 0.0022 -0.0035 1548 VAL 101 HG23 0.0086 0.0015 -0.0032 1549 VAL 101 C 0.0078 0.0070 -0.0031 1550 VAL 101 O 0.0085 0.0077 -0.0023 1551 SER 102 N 0.0047 0.0083 0.0036 1552 SER 102 HN 0.0047 0.0081 0.0034 1553 SER 102 CA 0.0047 0.0083 0.0036 1554 SER 102 HA 0.0047 0.0084 0.0039 1555 SER 102 CB 0.0049 0.0087 0.0032 1556 SER 102 HB1 0.0049 0.0090 0.0033 1557 SER 102 HB2 0.0049 0.0087 0.0032 1558 SER 102 OG 0.0050 0.0085 0.0028 1559 SER 102 HG1 0.0050 0.0086 0.0027 1560 SER 102 C 0.0047 0.0078 0.0034 1561 SER 102 O 0.0045 0.0075 0.0036 1562 THR 103 N 0.0000 0.0081 0.0075 1563 THR 103 HN 0.0015 0.0078 0.0075 1564 THR 103 CA -0.0008 0.0070 0.0063 1565 THR 103 HA -0.0016 0.0076 0.0067 1566 THR 103 CB -0.0023 0.0061 0.0050 1567 THR 103 HB -0.0035 0.0069 0.0056 1568 THR 103 OG1 -0.0032 0.0051 0.0039 1569 THR 103 HG1 -0.0044 0.0048 0.0033 1570 THR 103 CG2 -0.0011 0.0051 0.0042 1571 THR 103 HG21 -0.0023 0.0045 0.0034 1572 THR 103 HG22 -0.0004 0.0058 0.0051 1573 THR 103 HG23 0.0001 0.0042 0.0036 1574 THR 103 C 0.0010 0.0060 0.0056 1575 THR 103 O 0.0027 0.0057 0.0056 1576 LYS 104 N -0.0085 0.0048 0.0073 1577 LYS 104 HN -0.0086 0.0035 0.0076 1578 LYS 104 CA -0.0101 0.0067 0.0056 1579 LYS 104 HA -0.0092 0.0086 0.0057 1580 LYS 104 CB -0.0120 0.0058 0.0043 1581 LYS 104 HB1 -0.0113 0.0056 0.0050 1582 LYS 104 HB2 -0.0131 0.0074 0.0031 1583 LYS 104 CG -0.0136 0.0032 0.0039 1584 LYS 104 HG1 -0.0147 0.0035 0.0030 1585 LYS 104 HG2 -0.0126 0.0016 0.0051 1586 LYS 104 CD -0.0152 0.0021 0.0030 1587 LYS 104 HD1 -0.0141 0.0016 0.0039 1588 LYS 104 HD2 -0.0160 0.0038 0.0019 1589 LYS 104 CE -0.0170 -0.0003 0.0023 1590 LYS 104 HE1 -0.0180 0.0003 0.0014 1591 LYS 104 HE2 -0.0162 -0.0021 0.0034 1592 LYS 104 NZ -0.0185 -0.0011 0.0014 1593 LYS 104 HZ1 -0.0201 -0.0020 0.0005 1594 LYS 104 HZ2 -0.0189 0.0004 0.0007 1595 LYS 104 HZ3 -0.0181 -0.0027 0.0021 1596 LYS 104 C -0.0109 0.0072 0.0048 1597 LYS 104 O -0.0107 0.0056 0.0054 1598 GLU 105 N 0.0091 -0.0158 0.0121 1599 GLU 105 HN 0.0267 -0.0200 0.0120 1600 GLU 105 CA -0.0034 -0.0193 -0.0046 1601 GLU 105 HA -0.0205 -0.0175 -0.0104 1602 GLU 105 CB 0.0109 -0.0310 -0.0259 1603 GLU 105 HB1 0.0288 -0.0331 -0.0205 1604 GLU 105 HB2 0.0143 -0.0347 -0.0336 1605 GLU 105 CG -0.0023 -0.0351 -0.0445 1606 GLU 105 HG1 -0.0203 -0.0328 -0.0496 1607 GLU 105 HG2 -0.0045 -0.0321 -0.0383 1608 GLU 105 CD 0.0113 -0.0467 -0.0661 1609 GLU 105 OE1 0.0056 -0.0516 -0.0823 1610 GLU 105 OE2 0.0274 -0.0506 -0.0666 1611 GLU 105 C -0.0080 -0.0137 0.0071 1612 GLU 105 O 0.0079 -0.0126 0.0196 1613 HIS 106 N -0.0167 -0.0125 -0.0040 1614 HIS 106 HN -0.0230 -0.0085 -0.0196 1615 HIS 106 CA -0.0243 0.0007 0.0139 1616 HIS 106 HA -0.0340 0.0101 0.0042 1617 HIS 106 CB -0.0156 -0.0063 0.0296 1618 HIS 106 HB1 -0.0230 0.0053 0.0414 1619 HIS 106 HB2 -0.0054 -0.0161 0.0406 1620 HIS 106 CD2 0.0029 -0.0322 0.0130 1621 HIS 106 HD2 0.0141 -0.0439 0.0209 1622 HIS 106 CG -0.0111 -0.0149 0.0155 1623 HIS 106 NE2 0.0005 -0.0331 -0.0034 1624 HIS 106 HE2 0.0084 -0.0445 -0.0121 1625 HIS 106 ND1 -0.0224 -0.0045 0.0016 1626 HIS 106 HD1 -0.0336 0.0087 0.0001 1627 HIS 106 CE1 -0.0148 -0.0160 -0.0096 1628 HIS 106 HE1 -0.0202 -0.0126 -0.0228 1629 HIS 106 C -0.0312 0.0123 0.0289 1630 HIS 106 O -0.0247 0.0061 0.0363 1631 HIS 107 N -0.0203 0.0065 0.0185 1632 HIS 107 HN -0.0189 0.0073 0.0210 1633 HIS 107 CA -0.0175 0.0026 0.0141 1634 HIS 107 HA -0.0164 0.0020 0.0140 1635 HIS 107 CB -0.0123 0.0006 0.0151 1636 HIS 107 HB1 -0.0133 0.0016 0.0160 1637 HIS 107 HB2 -0.0093 0.0011 0.0185 1638 HIS 107 CD2 -0.0099 -0.0053 0.0067 1639 HIS 107 HD2 -0.0121 -0.0045 0.0063 1640 HIS 107 CG -0.0096 -0.0034 0.0105 1641 HIS 107 NE2 -0.0070 -0.0088 0.0032 1642 HIS 107 HE2 -0.0068 -0.0109 -0.0002 1643 HIS 107 ND1 -0.0065 -0.0055 0.0094 1644 HIS 107 HD1 -0.0055 -0.0048 0.0115 1645 HIS 107 CE1 -0.0050 -0.0088 0.0050 1646 HIS 107 HE1 -0.0026 -0.0112 0.0029 1647 HIS 107 C -0.0210 0.0013 0.0088 1648 HIS 107 O -0.0243 0.0025 0.0082 1649 ASP 108 N -0.0153 -0.0013 0.0063 1650 ASP 108 HN -0.0123 -0.0024 0.0065 1651 ASP 108 CA -0.0190 -0.0029 0.0008 1652 ASP 108 HA -0.0199 -0.0028 0.0004 1653 ASP 108 CB -0.0252 -0.0006 0.0006 1654 ASP 108 HB1 -0.0245 -0.0011 0.0003 1655 ASP 108 HB2 -0.0269 0.0023 0.0048 1656 ASP 108 CG -0.0305 -0.0012 -0.0041 1657 ASP 108 OD1 -0.0294 -0.0037 -0.0081 1658 ASP 108 OD2 -0.0357 0.0010 -0.0039 1659 ASP 108 C -0.0156 -0.0069 -0.0041 1660 ASP 108 O -0.0109 -0.0083 -0.0033 1661 HIS 109 N -0.0095 -0.0097 -0.0069 1662 HIS 109 HN -0.0100 -0.0076 -0.0097 1663 HIS 109 CA -0.0070 -0.0034 -0.0189 1664 HIS 109 HA -0.0017 -0.0089 -0.0152 1665 HIS 109 CB 0.0044 -0.0003 -0.0341 1666 HIS 109 HB1 0.0033 0.0065 -0.0437 1667 HIS 109 HB2 0.0015 0.0028 -0.0363 1668 HIS 109 CD2 0.0323 -0.0167 -0.0342 1669 HIS 109 HD2 0.0319 -0.0155 -0.0357 1670 HIS 109 CG 0.0211 -0.0107 -0.0332 1671 HIS 109 NE2 0.0459 -0.0256 -0.0327 1672 HIS 109 HE2 0.0560 -0.0314 -0.0330 1673 HIS 109 ND1 0.0277 -0.0160 -0.0311 1674 HIS 109 HD1 0.0222 -0.0137 -0.0297 1675 HIS 109 CE1 0.0426 -0.0249 -0.0308 1676 HIS 109 HE1 0.0507 -0.0308 -0.0290 1677 HIS 109 C -0.0224 0.0070 -0.0211 1678 HIS 109 O -0.0228 0.0107 -0.0264 1679 ASP 110 N -0.0156 -0.0046 -0.0187 1680 ASP 110 HN -0.0171 -0.0023 -0.0202 1681 ASP 110 CA -0.0145 -0.0024 -0.0159 1682 ASP 110 HA -0.0147 -0.0040 -0.0169 1683 ASP 110 CB -0.0159 0.0031 -0.0158 1684 ASP 110 HB1 -0.0149 0.0047 -0.0133 1685 ASP 110 HB2 -0.0159 0.0046 -0.0151 1686 ASP 110 CG -0.0188 0.0048 -0.0198 1687 ASP 110 OD1 -0.0197 0.0019 -0.0227 1688 ASP 110 OD2 -0.0200 0.0093 -0.0198 1689 ASP 110 C -0.0116 -0.0031 -0.0112 1690 ASP 110 O -0.0101 -0.0028 -0.0087 1691 THR 111 N -0.0137 -0.0052 -0.0056 1692 THR 111 HN -0.0144 -0.0049 -0.0059 1693 THR 111 CA -0.0111 -0.0049 -0.0033 1694 THR 111 HA -0.0107 -0.0049 -0.0031 1695 THR 111 CB -0.0111 -0.0024 -0.0008 1696 THR 111 HB -0.0092 -0.0021 0.0009 1697 THR 111 OG1 -0.0109 -0.0023 -0.0006 1698 THR 111 HG1 -0.0090 -0.0035 -0.0003 1699 THR 111 CG2 -0.0139 -0.0001 -0.0007 1700 THR 111 HG21 -0.0158 -0.0002 -0.0024 1701 THR 111 HG22 -0.0140 0.0018 0.0011 1702 THR 111 HG23 -0.0141 0.0001 -0.0008 1703 THR 111 C -0.0085 -0.0072 -0.0036 1704 THR 111 O -0.0061 -0.0072 -0.0017 1705 THR 112 N -0.0071 -0.0129 -0.0019 1706 THR 112 HN -0.0074 -0.0120 -0.0032 1707 THR 112 CA -0.0063 -0.0152 -0.0022 1708 THR 112 HA -0.0060 -0.0161 -0.0006 1709 THR 112 CB -0.0060 -0.0164 -0.0041 1710 THR 112 HB -0.0063 -0.0157 -0.0058 1711 THR 112 OG1 -0.0060 -0.0163 -0.0037 1712 THR 112 HG1 -0.0065 -0.0147 -0.0039 1713 THR 112 CG2 -0.0052 -0.0189 -0.0042 1714 THR 112 HG21 -0.0049 -0.0196 -0.0025 1715 THR 112 HG22 -0.0050 -0.0197 -0.0055 1716 THR 112 HG23 -0.0051 -0.0192 -0.0047 1717 THR 112 C -0.0063 -0.0155 -0.0028 1718 THR 112 O -0.0067 -0.0144 -0.0043 1719 PHE 113 N -0.0018 -0.0144 -0.0042 1720 PHE 113 HN -0.0013 -0.0145 -0.0037 1721 PHE 113 CA -0.0014 -0.0155 -0.0038 1722 PHE 113 HA -0.0020 -0.0155 -0.0046 1723 PHE 113 CB -0.0002 -0.0150 -0.0024 1724 PHE 113 HB1 -0.0000 -0.0157 -0.0022 1725 PHE 113 HB2 0.0004 -0.0154 -0.0016 1726 PHE 113 CG -0.0002 -0.0131 -0.0022 1727 PHE 113 CD1 0.0006 -0.0121 -0.0012 1728 PHE 113 HD1 0.0012 -0.0127 -0.0005 1729 PHE 113 CE1 0.0007 -0.0103 -0.0010 1730 PHE 113 HE1 0.0013 -0.0096 -0.0002 1731 PHE 113 CZ -0.0001 -0.0095 -0.0020 1732 PHE 113 HZ -0.0001 -0.0081 -0.0019 1733 PHE 113 CD2 -0.0010 -0.0123 -0.0031 1734 PHE 113 HD2 -0.0016 -0.0130 -0.0040 1735 PHE 113 CE2 -0.0009 -0.0105 -0.0030 1736 PHE 113 HE2 -0.0016 -0.0099 -0.0037 1737 PHE 113 C -0.0013 -0.0174 -0.0039 1738 PHE 113 O -0.0014 -0.0177 -0.0039 1739 GLU 114 N 0.0007 -0.0139 0.0040 1740 GLU 114 HN 0.0027 -0.0191 0.0052 1741 GLU 114 CA -0.0026 -0.0068 0.0051 1742 GLU 114 HA -0.0042 -0.0017 0.0016 1743 GLU 114 CB -0.0049 -0.0052 0.0146 1744 GLU 114 HB1 -0.0073 0.0003 0.0153 1745 GLU 114 HB2 -0.0033 -0.0102 0.0181 1746 GLU 114 CG -0.0061 -0.0040 0.0190 1747 GLU 114 HG1 -0.0037 -0.0096 0.0194 1748 GLU 114 HG2 -0.0074 0.0006 0.0152 1749 GLU 114 CD -0.0087 -0.0014 0.0280 1750 GLU 114 OE1 -0.0104 0.0010 0.0315 1751 GLU 114 OE2 -0.0091 -0.0018 0.0313 1752 GLU 114 C -0.0015 -0.0079 0.0016 1753 GLU 114 O 0.0016 -0.0146 0.0004 1754 GLU 115 N 0.0059 -0.0067 0.0063 1755 GLU 115 HN 0.0041 -0.0031 0.0065 1756 GLU 115 CA 0.0074 -0.0080 0.0051 1757 GLU 115 HA 0.0100 -0.0093 0.0018 1758 GLU 115 CB 0.0057 -0.0033 0.0040 1759 GLU 115 HB1 0.0064 -0.0043 0.0037 1760 GLU 115 HB2 0.0029 -0.0015 0.0071 1761 GLU 115 CG 0.0066 0.0006 -0.0006 1762 GLU 115 HG1 0.0060 0.0017 -0.0005 1763 GLU 115 HG2 0.0094 -0.0012 -0.0037 1764 GLU 115 CD 0.0048 0.0053 -0.0014 1765 GLU 115 OE1 0.0049 0.0047 -0.0012 1766 GLU 115 OE2 0.0033 0.0095 -0.0024 1767 GLU 115 C 0.0073 -0.0123 0.0087 1768 GLU 115 O 0.0052 -0.0134 0.0130 1769 ILE 116 N 0.0098 -0.0142 0.0105 1770 ILE 116 HN 0.0101 -0.0141 0.0107 1771 ILE 116 CA 0.0097 -0.0145 0.0102 1772 ILE 116 HA 0.0094 -0.0146 0.0099 1773 ILE 116 CB 0.0097 -0.0144 0.0103 1774 ILE 116 HB 0.0100 -0.0143 0.0106 1775 ILE 116 CG2 0.0093 -0.0139 0.0103 1776 ILE 116 HG21 0.0093 -0.0137 0.0104 1777 ILE 116 HG22 0.0093 -0.0137 0.0104 1778 ILE 116 HG23 0.0090 -0.0140 0.0100 1779 ILE 116 CG1 0.0097 -0.0147 0.0100 1780 ILE 116 HG11 0.0094 -0.0148 0.0097 1781 ILE 116 HG12 0.0100 -0.0150 0.0100 1782 ILE 116 CD 0.0097 -0.0145 0.0101 1783 ILE 116 HD1 0.0100 -0.0144 0.0104 1784 ILE 116 HD2 0.0096 -0.0148 0.0099 1785 ILE 116 HD3 0.0094 -0.0142 0.0101 1786 ILE 116 C 0.0101 -0.0150 0.0101 1787 ILE 116 O 0.0105 -0.0150 0.0104 1788 ILE 117 N 0.0138 -0.0160 0.0168 1789 ILE 117 HN 0.0089 -0.0212 0.0228 1790 ILE 117 CA 0.0167 -0.0101 0.0140 1791 ILE 117 HA 0.0205 -0.0019 0.0103 1792 ILE 117 CB 0.0108 -0.0061 0.0236 1793 ILE 117 HB 0.0062 -0.0142 0.0284 1794 ILE 117 CG2 0.0136 -0.0021 0.0205 1795 ILE 117 HG21 0.0093 0.0013 0.0276 1796 ILE 117 HG22 0.0150 -0.0099 0.0166 1797 ILE 117 HG23 0.0184 0.0054 0.0153 1798 ILE 117 CG1 0.0080 0.0047 0.0304 1799 ILE 117 HG11 0.0123 0.0104 0.0253 1800 ILE 117 HG12 0.0064 0.0107 0.0341 1801 ILE 117 CD 0.0013 0.0005 0.0391 1802 ILE 117 HD1 0.0026 -0.0050 0.0359 1803 ILE 117 HD2 -0.0031 -0.0050 0.0443 1804 ILE 117 HD3 -0.0005 0.0088 0.0438 1805 ILE 117 C 0.0208 -0.0186 0.0060 1806 ILE 117 O 0.0183 -0.0297 0.0070 1807 ILE 118 N 0.0560 -0.0167 -0.0213 1808 ILE 118 HN 0.0531 -0.0436 -0.0172 1809 ILE 118 CA 0.0396 0.0681 -0.0150 1810 ILE 118 HA 0.0333 0.0372 -0.0080 1811 ILE 118 CB 0.0000 -0.0058 0.0199 1812 ILE 118 HB -0.0029 -0.0314 0.0238 1813 ILE 118 CG2 -0.0263 0.0239 0.0375 1814 ILE 118 HG21 -0.0488 0.0122 0.0552 1815 ILE 118 HG22 -0.0265 0.0307 0.0372 1816 ILE 118 HG23 -0.0236 0.0509 0.0336 1817 ILE 118 CG1 -0.0030 -0.0202 0.0231 1818 ILE 118 HG11 -0.0263 -0.0314 0.0414 1819 ILE 118 HG12 0.0135 -0.0451 0.0125 1820 ILE 118 CD 0.0026 0.0096 0.0168 1821 ILE 118 HD1 0.0006 -0.0034 0.0192 1822 ILE 118 HD2 -0.0145 0.0343 0.0279 1823 ILE 118 HD3 0.0261 0.0208 -0.0015 1824 ILE 118 C 0.0349 0.0187 -0.0079 1825 ILE 118 OT1 0.0380 -0.0074 -0.0084 1826 ILE 118 OT2 0.0590 -0.0067 -0.0242