1 ASN 3 N -0.0052 -0.0096 0.0011 2 ASN 3 HN -0.0110 -0.0076 0.0003 3 ASN 3 CA -0.0003 -0.0141 0.0027 4 ASN 3 HA 0.0036 -0.0183 0.0040 5 ASN 3 CB -0.0062 -0.0192 0.0038 6 ASN 3 HB1 -0.0025 -0.0226 0.0050 7 ASN 3 HB2 -0.0106 -0.0151 0.0025 8 ASN 3 CG -0.0113 -0.0255 0.0054 9 ASN 3 OD1 -0.0083 -0.0322 0.0075 10 ASN 3 ND2 -0.0193 -0.0236 0.0045 11 ASN 3 HD21 -0.0226 -0.0276 0.0055 12 ASN 3 HD22 -0.0210 -0.0177 0.0027 13 ASN 3 C 0.0057 -0.0087 0.0014 14 ASN 3 O 0.0059 -0.0013 -0.0008 15 ARG 4 N 0.0059 -0.0088 0.0004 16 ARG 4 HN 0.0060 -0.0120 0.0000 17 ARG 4 CA 0.0081 -0.0071 0.0001 18 ARG 4 HA 0.0084 -0.0034 0.0005 19 ARG 4 CB 0.0129 -0.0090 -0.0008 20 ARG 4 HB1 0.0147 -0.0073 -0.0010 21 ARG 4 HB2 0.0127 -0.0127 -0.0011 22 ARG 4 CG 0.0159 -0.0085 -0.0013 23 ARG 4 HG1 0.0192 -0.0100 -0.0020 24 ARG 4 HG2 0.0144 -0.0107 -0.0012 25 ARG 4 CD 0.0165 -0.0037 -0.0009 26 ARG 4 HD1 0.0132 -0.0023 -0.0002 27 ARG 4 HD2 0.0180 -0.0015 -0.0010 28 ARG 4 NE 0.0196 -0.0040 -0.0015 29 ARG 4 HE 0.0215 -0.0067 -0.0020 30 ARG 4 CZ 0.0197 -0.0011 -0.0012 31 ARG 4 NH1 0.0172 0.0025 -0.0005 32 ARG 4 HH11 0.0146 0.0027 -0.0000 33 ARG 4 HH12 0.0170 0.0043 -0.0003 34 ARG 4 NH2 0.0226 -0.0018 -0.0018 35 ARG 4 HH21 0.0227 0.0004 -0.0016 36 ARG 4 HH22 0.0244 -0.0045 -0.0023 37 ARG 4 C 0.0057 -0.0085 0.0004 38 ARG 4 O 0.0065 -0.0065 0.0005 39 ALA 5 N 0.0050 -0.0118 0.0048 40 ALA 5 HN 0.0033 -0.0141 0.0050 41 ALA 5 CA 0.0045 -0.0114 0.0045 42 ALA 5 HA 0.0069 -0.0093 0.0044 43 ALA 5 CB 0.0047 -0.0156 0.0060 44 ALA 5 HB1 0.0042 -0.0153 0.0058 45 ALA 5 HB2 0.0079 -0.0166 0.0073 46 ALA 5 HB3 0.0024 -0.0179 0.0061 47 ALA 5 C 0.0004 -0.0098 0.0026 48 ALA 5 O -0.0026 -0.0107 0.0020 49 PHE 6 N 0.0009 -0.0076 0.0030 50 PHE 6 HN 0.0029 -0.0080 0.0029 51 PHE 6 CA -0.0018 -0.0059 0.0025 52 PHE 6 HA -0.0040 -0.0060 0.0027 53 PHE 6 CB -0.0010 -0.0024 0.0010 54 PHE 6 HB1 -0.0027 -0.0012 0.0006 55 PHE 6 HB2 0.0016 -0.0022 0.0007 56 PHE 6 CG -0.0012 -0.0008 0.0004 57 PHE 6 CD1 0.0014 -0.0011 0.0002 58 PHE 6 HD1 0.0037 -0.0023 0.0005 59 PHE 6 CE1 0.0011 0.0001 -0.0003 60 PHE 6 HE1 0.0031 -0.0001 -0.0003 61 PHE 6 CZ -0.0019 0.0017 -0.0006 62 PHE 6 HZ -0.0022 0.0026 -0.0010 63 PHE 6 CD2 -0.0041 0.0008 -0.0001 64 PHE 6 HD2 -0.0061 0.0011 0.0000 65 PHE 6 CE2 -0.0045 0.0021 -0.0006 66 PHE 6 HE2 -0.0067 0.0033 -0.0009 67 PHE 6 C -0.0031 -0.0071 0.0031 68 PHE 6 O -0.0013 -0.0085 0.0035 69 LYS 7 N -0.0048 -0.0090 0.0020 70 LYS 7 HN -0.0078 -0.0093 0.0004 71 LYS 7 CA -0.0068 -0.0088 0.0007 72 LYS 7 HA -0.0032 -0.0081 0.0023 73 LYS 7 CB -0.0112 -0.0140 0.0016 74 LYS 7 HB1 -0.0092 -0.0172 0.0050 75 LYS 7 HB2 -0.0124 -0.0134 0.0005 76 LYS 7 CG -0.0165 -0.0158 -0.0003 77 LYS 7 HG1 -0.0179 -0.0122 -0.0036 78 LYS 7 HG2 -0.0154 -0.0174 0.0015 79 LYS 7 CD -0.0214 -0.0198 -0.0004 80 LYS 7 HD1 -0.0205 -0.0238 0.0028 81 LYS 7 HD2 -0.0217 -0.0182 -0.0016 82 LYS 7 CE -0.0272 -0.0205 -0.0033 83 LYS 7 HE1 -0.0305 -0.0228 -0.0038 84 LYS 7 HE2 -0.0278 -0.0166 -0.0064 85 LYS 7 NZ -0.0279 -0.0236 -0.0017 86 LYS 7 HZ1 -0.0287 -0.0276 0.0006 87 LYS 7 HZ2 -0.0242 -0.0224 -0.0003 88 LYS 7 HZ3 -0.0312 -0.0228 -0.0041 89 LYS 7 C -0.0091 -0.0040 -0.0039 90 LYS 7 O -0.0109 -0.0019 -0.0065 91 SER 8 N -0.0018 -0.0055 -0.0003 92 SER 8 HN -0.0014 -0.0057 0.0002 93 SER 8 CA -0.0025 -0.0032 -0.0022 94 SER 8 HA -0.0033 -0.0035 -0.0030 95 SER 8 CB -0.0010 -0.0005 -0.0014 96 SER 8 HB1 0.0000 -0.0005 -0.0002 97 SER 8 HB2 -0.0016 0.0012 -0.0028 98 SER 8 OG -0.0000 0.0001 -0.0004 99 SER 8 HG1 0.0006 -0.0013 0.0009 100 SER 8 C -0.0039 -0.0033 -0.0038 101 SER 8 O -0.0039 -0.0046 -0.0033 102 HIS 9 N -0.0005 -0.0042 -0.0074 103 HIS 9 HN -0.0005 -0.0036 -0.0079 104 HIS 9 CA -0.0013 -0.0034 -0.0100 105 HIS 9 HA -0.0019 -0.0030 -0.0120 106 HIS 9 CB -0.0002 -0.0003 -0.0096 107 HIS 9 HB1 -0.0007 0.0003 -0.0116 108 HIS 9 HB2 0.0006 -0.0005 -0.0074 109 HIS 9 CD2 0.0020 0.0041 -0.0073 110 HIS 9 HD2 0.0028 0.0040 -0.0049 111 HIS 9 CG 0.0006 0.0024 -0.0096 112 HIS 9 NE2 0.0021 0.0061 -0.0087 113 HIS 9 HE2 0.0029 0.0076 -0.0076 114 HIS 9 ND1 -0.0001 0.0032 -0.0123 115 HIS 9 HD1 -0.0011 0.0023 -0.0143 116 HIS 9 CE1 0.0008 0.0054 -0.0116 117 HIS 9 HE1 0.0006 0.0066 -0.0132 118 HIS 9 C -0.0024 -0.0061 -0.0108 119 HIS 9 O -0.0035 -0.0085 -0.0118 120 HIS 10 N -0.0055 -0.0092 -0.0180 121 HIS 10 HN -0.0036 -0.0042 -0.0157 122 HIS 10 CA -0.0063 -0.0114 -0.0189 123 HIS 10 HA -0.0078 -0.0161 -0.0230 124 HIS 10 CB -0.0031 -0.0050 -0.0217 125 HIS 10 HB1 -0.0038 -0.0069 -0.0227 126 HIS 10 HB2 -0.0018 -0.0004 -0.0172 127 HIS 10 CD2 0.0025 0.0048 -0.0306 128 HIS 10 HD2 0.0039 0.0095 -0.0266 129 HIS 10 CG -0.0007 -0.0020 -0.0293 130 HIS 10 NE2 0.0038 0.0050 -0.0387 131 HIS 10 HE2 0.0061 0.0093 -0.0417 132 HIS 10 ND1 -0.0014 -0.0060 -0.0362 133 HIS 10 HD1 -0.0036 -0.0112 -0.0369 134 HIS 10 CE1 0.0013 -0.0017 -0.0418 135 HIS 10 HE1 0.0016 -0.0031 -0.0481 136 HIS 10 C -0.0083 -0.0133 -0.0111 137 HIS 10 O -0.0088 -0.0142 -0.0105 138 GLY 11 N -0.0074 -0.0097 -0.0061 139 GLY 11 HN -0.0067 -0.0084 -0.0074 140 GLY 11 CA -0.0075 -0.0114 -0.0031 141 GLY 11 HA1 -0.0084 -0.0127 -0.0019 142 GLY 11 HA2 -0.0087 -0.0121 -0.0035 143 GLY 11 C -0.0046 -0.0106 -0.0009 144 GLY 11 O -0.0045 -0.0119 0.0015 145 HIS 12 N -0.0013 -0.0059 -0.0027 146 HIS 12 HN -0.0015 -0.0050 -0.0044 147 HIS 12 CA -0.0001 -0.0043 -0.0005 148 HIS 12 HA 0.0001 -0.0047 0.0007 149 HIS 12 CB 0.0006 -0.0014 -0.0014 150 HIS 12 HB1 0.0014 -0.0003 0.0003 151 HIS 12 HB2 0.0003 -0.0011 -0.0029 152 HIS 12 CD2 0.0016 0.0021 -0.0021 153 HIS 12 HD2 0.0024 0.0036 -0.0009 154 HIS 12 CG 0.0007 -0.0002 -0.0025 155 HIS 12 NE2 0.0013 0.0022 -0.0034 156 HIS 12 HE2 0.0018 0.0037 -0.0035 157 HIS 12 ND1 -0.0002 -0.0015 -0.0041 158 HIS 12 HD1 -0.0010 -0.0033 -0.0047 159 HIS 12 CE1 0.0002 -0.0000 -0.0045 160 HIS 12 HE1 -0.0003 -0.0005 -0.0057 161 HIS 12 C 0.0001 -0.0050 0.0012 162 HIS 12 O -0.0004 -0.0058 0.0003 163 PHE 13 N 0.0010 -0.0048 0.0011 164 PHE 13 HN 0.0015 -0.0043 0.0018 165 PHE 13 CA 0.0020 -0.0057 0.0033 166 PHE 13 HA 0.0012 -0.0072 0.0025 167 PHE 13 CB 0.0030 -0.0075 0.0061 168 PHE 13 HB1 0.0036 -0.0086 0.0077 169 PHE 13 HB2 0.0041 -0.0059 0.0072 170 PHE 13 CG 0.0018 -0.0102 0.0052 171 PHE 13 CD1 0.0005 -0.0127 0.0039 172 PHE 13 HD1 0.0002 -0.0126 0.0035 173 PHE 13 CE1 -0.0007 -0.0151 0.0030 174 PHE 13 HE1 -0.0018 -0.0170 0.0019 175 PHE 13 CZ -0.0005 -0.0152 0.0034 176 PHE 13 HZ -0.0014 -0.0170 0.0027 177 PHE 13 CD2 0.0021 -0.0103 0.0056 178 PHE 13 HD2 0.0031 -0.0083 0.0066 179 PHE 13 CE2 0.0009 -0.0127 0.0047 180 PHE 13 HE2 0.0011 -0.0127 0.0050 181 PHE 13 C 0.0033 -0.0028 0.0042 182 PHE 13 O 0.0040 -0.0002 0.0042 183 LEU 14 N 0.0042 -0.0006 0.0038 184 LEU 14 HN 0.0037 -0.0012 0.0037 185 LEU 14 CA 0.0051 0.0005 0.0039 186 LEU 14 HA 0.0053 0.0012 0.0036 187 LEU 14 CB 0.0048 0.0011 0.0033 188 LEU 14 HB1 0.0055 0.0019 0.0034 189 LEU 14 HB2 0.0046 0.0003 0.0036 190 LEU 14 CG 0.0036 0.0015 0.0022 191 LEU 14 HG 0.0029 0.0006 0.0021 192 LEU 14 CD1 0.0034 0.0021 0.0016 193 LEU 14 HD11 0.0041 0.0030 0.0017 194 LEU 14 HD12 0.0025 0.0024 0.0009 195 LEU 14 HD13 0.0033 0.0014 0.0020 196 LEU 14 CD2 0.0037 0.0024 0.0017 197 LEU 14 HD21 0.0037 0.0019 0.0020 198 LEU 14 HD22 0.0029 0.0027 0.0009 199 LEU 14 HD23 0.0045 0.0033 0.0018 200 LEU 14 C 0.0063 0.0001 0.0050 201 LEU 14 O 0.0063 -0.0009 0.0055 202 SER 15 N 0.0050 0.0033 0.0038 203 SER 15 HN 0.0049 0.0045 0.0032 204 SER 15 CA 0.0064 0.0027 0.0054 205 SER 15 HA 0.0066 0.0018 0.0059 206 SER 15 CB 0.0063 0.0017 0.0057 207 SER 15 HB1 0.0075 0.0015 0.0069 208 SER 15 HB2 0.0060 0.0025 0.0050 209 SER 15 OG 0.0054 -0.0002 0.0055 210 SER 15 HG1 0.0046 -0.0001 0.0047 211 SER 15 C 0.0077 0.0044 0.0060 212 SER 15 O 0.0076 0.0061 0.0052 213 ALA 16 N 0.0040 0.0080 0.0024 214 ALA 16 HN 0.0036 0.0079 0.0027 215 ALA 16 CA 0.0037 0.0080 0.0026 216 ALA 16 HA 0.0042 0.0079 0.0022 217 ALA 16 CB 0.0030 0.0072 0.0028 218 ALA 16 HB1 0.0031 0.0066 0.0023 219 ALA 16 HB2 0.0025 0.0072 0.0032 220 ALA 16 HB3 0.0028 0.0071 0.0029 221 ALA 16 C 0.0036 0.0088 0.0033 222 ALA 16 O 0.0032 0.0091 0.0038 223 GLU 17 N 0.0006 0.0137 0.0042 224 GLU 17 HN 0.0016 0.0123 0.0030 225 GLU 17 CA 0.0011 0.0145 0.0052 226 GLU 17 HA -0.0006 0.0157 0.0060 227 GLU 17 CB 0.0039 0.0154 0.0066 228 GLU 17 HB1 0.0044 0.0155 0.0068 229 GLU 17 HB2 0.0055 0.0144 0.0058 230 GLU 17 CG 0.0039 0.0175 0.0087 231 GLU 17 HG1 0.0035 0.0175 0.0086 232 GLU 17 HG2 0.0024 0.0185 0.0095 233 GLU 17 CD 0.0068 0.0181 0.0099 234 GLU 17 OE1 0.0078 0.0190 0.0110 235 GLU 17 OE2 0.0082 0.0175 0.0094 236 GLU 17 C 0.0012 0.0130 0.0036 237 GLU 17 O 0.0028 0.0115 0.0023 238 GLY 18 N -0.0058 0.0132 -0.0024 239 GLY 18 HN -0.0066 0.0150 -0.0026 240 GLY 18 CA -0.0075 0.0113 -0.0030 241 GLY 18 HA1 -0.0068 0.0109 -0.0027 242 GLY 18 HA2 -0.0094 0.0121 -0.0036 243 GLY 18 C -0.0076 0.0087 -0.0030 244 GLY 18 O -0.0088 0.0085 -0.0034 245 GLU 19 N -0.0085 0.0104 -0.0024 246 GLU 19 HN -0.0079 0.0106 -0.0022 247 GLU 19 CA -0.0084 0.0069 -0.0013 248 GLU 19 HA -0.0096 0.0068 -0.0018 249 GLU 19 CB -0.0101 0.0039 -0.0012 250 GLU 19 HB1 -0.0099 0.0012 -0.0003 251 GLU 19 HB2 -0.0089 0.0040 -0.0006 252 GLU 19 CG -0.0140 0.0041 -0.0030 253 GLU 19 HG1 -0.0145 0.0067 -0.0040 254 GLU 19 HG2 -0.0154 0.0039 -0.0035 255 GLU 19 CD -0.0157 0.0010 -0.0028 256 GLU 19 OE1 -0.0147 -0.0021 -0.0015 257 GLU 19 OE2 -0.0179 0.0017 -0.0040 258 GLU 19 C -0.0047 0.0061 0.0006 259 GLU 19 O -0.0041 0.0030 0.0018 260 ALA 20 N 0.0004 0.0098 0.0031 261 ALA 20 HN 0.0001 0.0116 0.0033 262 ALA 20 CA 0.0029 0.0090 0.0027 263 ALA 20 HA 0.0028 0.0070 0.0025 264 ALA 20 CB 0.0046 0.0096 0.0025 265 ALA 20 HB1 0.0064 0.0088 0.0022 266 ALA 20 HB2 0.0039 0.0087 0.0026 267 ALA 20 HB3 0.0048 0.0116 0.0027 268 ALA 20 C 0.0039 0.0101 0.0027 269 ALA 20 O 0.0029 0.0117 0.0029 270 VAL 21 N 0.0063 0.0087 0.0033 271 VAL 21 HN 0.0069 0.0080 0.0027 272 VAL 21 CA 0.0067 0.0088 0.0032 273 VAL 21 HA 0.0061 0.0095 0.0038 274 VAL 21 CB 0.0064 0.0074 0.0026 275 VAL 21 HB 0.0071 0.0067 0.0020 276 VAL 21 CG1 0.0066 0.0076 0.0026 277 VAL 21 HG11 0.0077 0.0080 0.0024 278 VAL 21 HG12 0.0059 0.0082 0.0033 279 VAL 21 HG13 0.0063 0.0065 0.0022 280 VAL 21 CG2 0.0048 0.0067 0.0030 281 VAL 21 HG21 0.0045 0.0057 0.0026 282 VAL 21 HG22 0.0041 0.0074 0.0036 283 VAL 21 HG23 0.0046 0.0064 0.0029 284 VAL 21 C 0.0083 0.0094 0.0028 285 VAL 21 O 0.0091 0.0089 0.0022 286 LYS 22 N 0.0091 0.0097 0.0044 287 LYS 22 HN 0.0083 0.0091 0.0055 288 LYS 22 CA 0.0102 0.0107 0.0033 289 LYS 22 HA 0.0108 0.0109 0.0018 290 LYS 22 CB 0.0112 0.0124 0.0048 291 LYS 22 HB1 0.0117 0.0131 0.0052 292 LYS 22 HB2 0.0121 0.0132 0.0038 293 LYS 22 CG 0.0104 0.0122 0.0069 294 LYS 22 HG1 0.0104 0.0121 0.0066 295 LYS 22 HG2 0.0092 0.0109 0.0073 296 LYS 22 CD 0.0110 0.0136 0.0089 297 LYS 22 HD1 0.0102 0.0131 0.0103 298 LYS 22 HD2 0.0110 0.0136 0.0091 299 LYS 22 CE 0.0125 0.0154 0.0088 300 LYS 22 HE1 0.0133 0.0160 0.0075 301 LYS 22 HE2 0.0126 0.0153 0.0083 302 LYS 22 NZ 0.0128 0.0165 0.0109 303 LYS 22 HZ1 0.0138 0.0177 0.0111 304 LYS 22 HZ2 0.0128 0.0167 0.0115 305 LYS 22 HZ3 0.0119 0.0158 0.0121 306 LYS 22 C 0.0094 0.0095 0.0027 307 LYS 22 O 0.0081 0.0083 0.0037 308 THR 23 N 0.0082 0.0084 0.0033 309 THR 23 HN 0.0085 0.0099 0.0025 310 THR 23 CA 0.0071 0.0068 0.0024 311 THR 23 HA 0.0066 0.0054 0.0028 312 THR 23 CB 0.0062 0.0073 0.0000 313 THR 23 HB 0.0067 0.0088 -0.0004 314 THR 23 OG1 0.0059 0.0076 -0.0009 315 THR 23 HG1 0.0054 0.0080 -0.0023 316 THR 23 CG2 0.0050 0.0056 -0.0009 317 THR 23 HG21 0.0044 0.0059 -0.0026 318 THR 23 HG22 0.0052 0.0054 -0.0005 319 THR 23 HG23 0.0046 0.0041 -0.0004 320 THR 23 C 0.0073 0.0065 0.0033 321 THR 23 O 0.0081 0.0080 0.0036 322 HIS 24 N 0.0027 0.0017 0.0053 323 HIS 24 HN 0.0035 0.0013 0.0055 324 HIS 24 CA 0.0025 0.0010 0.0041 325 HIS 24 HA 0.0014 0.0015 0.0039 326 HIS 24 CB 0.0036 0.0005 0.0046 327 HIS 24 HB1 0.0047 0.0000 0.0050 328 HIS 24 HB2 0.0035 0.0013 0.0055 329 HIS 24 CD2 0.0046 -0.0012 0.0033 330 HIS 24 HD2 0.0058 -0.0016 0.0039 331 HIS 24 CG 0.0035 -0.0002 0.0036 332 HIS 24 NE2 0.0039 -0.0015 0.0023 333 HIS 24 HE2 0.0044 -0.0021 0.0020 334 HIS 24 ND1 0.0022 0.0000 0.0027 335 HIS 24 HD1 0.0012 0.0006 0.0026 336 HIS 24 CE1 0.0025 -0.0008 0.0019 337 HIS 24 HE1 0.0017 -0.0008 0.0012 338 HIS 24 C 0.0025 -0.0001 0.0028 339 HIS 24 O 0.0034 -0.0007 0.0029 340 HIS 25 N 0.0041 -0.0003 0.0022 341 HIS 25 HN 0.0037 -0.0001 0.0022 342 HIS 25 CA 0.0030 -0.0022 0.0011 343 HIS 25 HA 0.0023 -0.0016 0.0011 344 HIS 25 CB 0.0009 -0.0028 0.0001 345 HIS 25 HB1 -0.0005 -0.0013 0.0002 346 HIS 25 HB2 0.0002 -0.0042 -0.0008 347 HIS 25 CD2 0.0020 -0.0052 -0.0006 348 HIS 25 HD2 0.0022 -0.0069 -0.0013 349 HIS 25 CG 0.0015 -0.0032 0.0001 350 HIS 25 NE2 0.0023 -0.0046 -0.0002 351 HIS 25 HE2 0.0028 -0.0057 -0.0005 352 HIS 25 ND1 0.0014 -0.0014 0.0009 353 HIS 25 HD1 0.0011 0.0003 0.0015 354 HIS 25 CE1 0.0020 -0.0023 0.0007 355 HIS 25 HE1 0.0021 -0.0013 0.0011 356 HIS 25 C 0.0047 -0.0043 0.0007 357 HIS 25 O 0.0043 -0.0057 -0.0000 358 GLY 26 N 0.0019 -0.0061 0.0026 359 GLY 26 HN 0.0009 -0.0055 0.0036 360 GLY 26 CA 0.0029 -0.0067 0.0021 361 GLY 26 HA1 0.0042 -0.0077 0.0024 362 GLY 26 HA2 0.0023 -0.0064 0.0031 363 GLY 26 C 0.0028 -0.0066 -0.0001 364 GLY 26 O 0.0016 -0.0057 -0.0012 365 HIS 27 N 0.0059 -0.0023 -0.0060 366 HIS 27 HN 0.0078 -0.0019 -0.0049 367 HIS 27 CA 0.0065 -0.0016 -0.0101 368 HIS 27 HA 0.0097 -0.0007 -0.0104 369 HIS 27 CB 0.0050 -0.0018 -0.0113 370 HIS 27 HB1 0.0058 -0.0012 -0.0145 371 HIS 27 HB2 0.0018 -0.0027 -0.0111 372 HIS 27 CD2 0.0053 -0.0024 -0.0061 373 HIS 27 HD2 0.0023 -0.0033 -0.0054 374 HIS 27 CG 0.0069 -0.0017 -0.0087 375 HIS 27 NE2 0.0084 -0.0019 -0.0044 376 HIS 27 HE2 0.0082 -0.0022 -0.0022 377 HIS 27 ND1 0.0109 -0.0006 -0.0087 378 HIS 27 HD1 0.0128 0.0001 -0.0103 379 HIS 27 CE1 0.0117 -0.0008 -0.0061 380 HIS 27 HE1 0.0146 -0.0001 -0.0052 381 HIS 27 C 0.0048 -0.0017 -0.0127 382 HIS 27 O 0.0016 -0.0026 -0.0120 383 HIS 28 N 0.0076 0.0022 -0.0280 384 HIS 28 HN 0.0121 0.0032 -0.0288 385 HIS 28 CA 0.0050 0.0027 -0.0315 386 HIS 28 HA 0.0090 0.0042 -0.0343 387 HIS 28 CB -0.0006 0.0031 -0.0366 388 HIS 28 HB1 0.0013 0.0044 -0.0401 389 HIS 28 HB2 -0.0021 0.0035 -0.0391 390 HIS 28 CD2 -0.0095 0.0014 -0.0363 391 HIS 28 HD2 -0.0077 0.0026 -0.0395 392 HIS 28 CG -0.0068 0.0014 -0.0344 393 HIS 28 NE2 -0.0154 -0.0004 -0.0336 394 HIS 28 HE2 -0.0184 -0.0007 -0.0342 395 HIS 28 ND1 -0.0112 -0.0005 -0.0304 396 HIS 28 HD1 -0.0108 -0.0010 -0.0282 397 HIS 28 CE1 -0.0162 -0.0015 -0.0300 398 HIS 28 HE1 -0.0202 -0.0030 -0.0269 399 HIS 28 C 0.0035 0.0014 -0.0278 400 HIS 28 O 0.0041 0.0022 -0.0304 401 ASP 29 N 0.0019 -0.0050 -0.0111 402 ASP 29 HN 0.0018 -0.0049 -0.0113 403 ASP 29 CA 0.0001 -0.0065 -0.0072 404 ASP 29 HA -0.0025 -0.0053 -0.0078 405 ASP 29 CB -0.0021 -0.0073 -0.0043 406 ASP 29 HB1 -0.0035 -0.0084 -0.0013 407 ASP 29 HB2 0.0004 -0.0084 -0.0039 408 ASP 29 CG -0.0058 -0.0051 -0.0062 409 ASP 29 OD1 -0.0072 -0.0054 -0.0047 410 ASP 29 OD2 -0.0075 -0.0031 -0.0089 411 ASP 29 C 0.0035 -0.0086 -0.0053 412 ASP 29 O 0.0073 -0.0099 -0.0053 413 HIS 30 N -0.0037 -0.0086 -0.0127 414 HIS 30 HN -0.0133 -0.0096 -0.0163 415 HIS 30 CA 0.0037 -0.0083 -0.0092 416 HIS 30 HA 0.0142 -0.0047 -0.0094 417 HIS 30 CB -0.0013 -0.0048 -0.0176 418 HIS 30 HB1 0.0048 -0.0044 -0.0150 419 HIS 30 HB2 -0.0120 -0.0086 -0.0171 420 HIS 30 CD2 -0.0104 0.0061 -0.0402 421 HIS 30 HD2 -0.0212 0.0029 -0.0408 422 HIS 30 CG -0.0005 0.0034 -0.0305 423 HIS 30 NE2 -0.0040 0.0142 -0.0499 424 HIS 30 HE2 -0.0085 0.0179 -0.0583 425 HIS 30 ND1 0.0119 0.0096 -0.0339 426 HIS 30 HD1 0.0210 0.0093 -0.0287 427 HIS 30 CE1 0.0094 0.0159 -0.0456 428 HIS 30 HE1 0.0170 0.0219 -0.0512 429 HIS 30 C 0.0019 -0.0167 0.0035 430 HIS 30 O -0.0087 -0.0226 0.0073 431 HIS 31 N 0.0076 -0.0140 0.0074 432 HIS 31 HN 0.0085 -0.0145 0.0068 433 HIS 31 CA 0.0073 -0.0134 0.0087 434 HIS 31 HA 0.0061 -0.0131 0.0087 435 HIS 31 CB 0.0081 -0.0136 0.0087 436 HIS 31 HB1 0.0080 -0.0132 0.0097 437 HIS 31 HB2 0.0093 -0.0140 0.0085 438 HIS 31 CD2 0.0076 -0.0146 0.0061 439 HIS 31 HD2 0.0084 -0.0150 0.0054 440 HIS 31 CG 0.0073 -0.0139 0.0075 441 HIS 31 NE2 0.0067 -0.0145 0.0055 442 HIS 31 HE2 0.0066 -0.0149 0.0045 443 HIS 31 ND1 0.0063 -0.0135 0.0078 444 HIS 31 HD1 0.0059 -0.0130 0.0088 445 HIS 31 CE1 0.0059 -0.0139 0.0066 446 HIS 31 HE1 0.0051 -0.0137 0.0065 447 HIS 31 C 0.0079 -0.0130 0.0101 448 HIS 31 O 0.0089 -0.0132 0.0103 449 THR 32 N 0.0057 -0.0047 0.0039 450 THR 32 HN 0.0046 -0.0044 0.0034 451 THR 32 CA 0.0067 -0.0030 0.0039 452 THR 32 HA 0.0083 -0.0033 0.0045 453 THR 32 CB 0.0065 -0.0009 0.0033 454 THR 32 HB 0.0049 -0.0005 0.0026 455 THR 32 OG1 0.0074 -0.0008 0.0036 456 THR 32 HG1 0.0073 -0.0022 0.0039 457 THR 32 CG2 0.0077 0.0009 0.0033 458 THR 32 HG21 0.0076 0.0024 0.0029 459 THR 32 HG22 0.0070 0.0011 0.0030 460 THR 32 HG23 0.0093 0.0006 0.0039 461 THR 32 C 0.0058 -0.0030 0.0035 462 THR 32 O 0.0040 -0.0029 0.0029 463 HIS 33 N 0.0115 -0.0053 0.0012 464 HIS 33 HN 0.0154 -0.0058 0.0019 465 HIS 33 CA 0.0101 -0.0037 0.0007 466 HIS 33 HA 0.0058 -0.0041 0.0001 467 HIS 33 CB 0.0126 -0.0071 0.0017 468 HIS 33 HB1 0.0117 -0.0056 0.0013 469 HIS 33 HB2 0.0170 -0.0069 0.0023 470 HIS 33 CD2 0.0074 -0.0154 0.0026 471 HIS 33 HD2 0.0049 -0.0139 0.0019 472 HIS 33 CG 0.0110 -0.0128 0.0026 473 HIS 33 NE2 0.0077 -0.0206 0.0036 474 HIS 33 HE2 0.0057 -0.0236 0.0039 475 HIS 33 ND1 0.0134 -0.0163 0.0036 476 HIS 33 HD1 0.0161 -0.0154 0.0039 477 HIS 33 CE1 0.0113 -0.0209 0.0042 478 HIS 33 HE1 0.0125 -0.0246 0.0051 479 HIS 33 C 0.0117 0.0019 -0.0002 480 HIS 33 O 0.0163 0.0035 0.0002 481 PHE 34 N 0.0091 0.0015 0.0007 482 PHE 34 HN 0.0081 0.0012 0.0007 483 PHE 34 CA 0.0093 0.0031 0.0010 484 PHE 34 HA 0.0100 0.0032 0.0010 485 PHE 34 CB 0.0077 0.0040 0.0013 486 PHE 34 HB1 0.0080 0.0053 0.0015 487 PHE 34 HB2 0.0069 0.0038 0.0013 488 PHE 34 CG 0.0069 0.0035 0.0013 489 PHE 34 CD1 0.0075 0.0039 0.0013 490 PHE 34 HD1 0.0086 0.0046 0.0014 491 PHE 34 CE1 0.0067 0.0035 0.0013 492 PHE 34 HE1 0.0071 0.0039 0.0013 493 PHE 34 CZ 0.0053 0.0026 0.0012 494 PHE 34 HZ 0.0047 0.0023 0.0012 495 PHE 34 CD2 0.0055 0.0026 0.0012 496 PHE 34 HD2 0.0050 0.0022 0.0012 497 PHE 34 CE2 0.0047 0.0022 0.0012 498 PHE 34 HE2 0.0036 0.0015 0.0012 499 PHE 34 C 0.0103 0.0038 0.0011 500 PHE 34 O 0.0099 0.0037 0.0011 501 HIS 35 N 0.0100 0.0057 -0.0031 502 HIS 35 HN 0.0102 0.0059 -0.0031 503 HIS 35 CA 0.0116 0.0065 -0.0029 504 HIS 35 HA 0.0114 0.0061 -0.0030 505 HIS 35 CB 0.0137 0.0058 -0.0031 506 HIS 35 HB1 0.0150 0.0065 -0.0029 507 HIS 35 HB2 0.0139 0.0060 -0.0030 508 HIS 35 CD2 0.0133 0.0021 -0.0043 509 HIS 35 HD2 0.0126 0.0021 -0.0043 510 HIS 35 CG 0.0139 0.0036 -0.0038 511 HIS 35 NE2 0.0138 0.0004 -0.0048 512 HIS 35 HE2 0.0136 -0.0010 -0.0052 513 HIS 35 ND1 0.0148 0.0028 -0.0040 514 HIS 35 HD1 0.0154 0.0036 -0.0038 515 HIS 35 CE1 0.0147 0.0009 -0.0046 516 HIS 35 HE1 0.0153 -0.0001 -0.0049 517 HIS 35 C 0.0116 0.0087 -0.0022 518 HIS 35 O 0.0117 0.0096 -0.0019 519 VAL 36 N 0.0129 0.0083 -0.0037 520 VAL 36 HN 0.0130 0.0084 -0.0038 521 VAL 36 CA 0.0129 0.0095 -0.0029 522 VAL 36 HA 0.0123 0.0091 -0.0026 523 VAL 36 CB 0.0125 0.0104 -0.0019 524 VAL 36 HB 0.0131 0.0108 -0.0022 525 VAL 36 CG1 0.0125 0.0117 -0.0011 526 VAL 36 HG11 0.0135 0.0124 -0.0015 527 VAL 36 HG12 0.0120 0.0114 -0.0008 528 VAL 36 HG13 0.0122 0.0124 -0.0003 529 VAL 36 CG2 0.0112 0.0096 -0.0012 530 VAL 36 HG21 0.0105 0.0093 -0.0008 531 VAL 36 HG22 0.0111 0.0087 -0.0017 532 VAL 36 HG23 0.0109 0.0103 -0.0005 533 VAL 36 C 0.0142 0.0103 -0.0036 534 VAL 36 O 0.0151 0.0106 -0.0042 535 GLU 37 N 0.0135 0.0115 -0.0046 536 GLU 37 HN 0.0119 0.0103 -0.0035 537 GLU 37 CA 0.0137 0.0117 -0.0051 538 GLU 37 HA 0.0153 0.0131 -0.0064 539 GLU 37 CB 0.0111 0.0105 -0.0069 540 GLU 37 HB1 0.0095 0.0092 -0.0055 541 GLU 37 HB2 0.0107 0.0107 -0.0089 542 GLU 37 CG 0.0113 0.0109 -0.0081 543 GLU 37 HG1 0.0131 0.0123 -0.0093 544 GLU 37 HG2 0.0115 0.0106 -0.0062 545 GLU 37 CD 0.0089 0.0099 -0.0102 546 GLU 37 OE1 0.0068 0.0083 -0.0092 547 GLU 37 OE2 0.0091 0.0106 -0.0130 548 GLU 37 C 0.0142 0.0114 -0.0021 549 GLU 37 O 0.0130 0.0102 0.0001 550 ASN 38 N 0.0189 0.0139 -0.0041 551 ASN 38 HN 0.0207 0.0156 -0.0075 552 ASN 38 CA 0.0201 0.0136 0.0012 553 ASN 38 HA 0.0195 0.0126 0.0047 554 ASN 38 CB 0.0257 0.0168 0.0022 555 ASN 38 HB1 0.0279 0.0178 0.0035 556 ASN 38 HB2 0.0264 0.0165 0.0058 557 ASN 38 CG 0.0277 0.0190 -0.0031 558 ASN 38 OD1 0.0263 0.0185 -0.0050 559 ASN 38 ND2 0.0313 0.0216 -0.0056 560 ASN 38 HD21 0.0327 0.0231 -0.0090 561 ASN 38 HD22 0.0327 0.0221 -0.0039 562 ASN 38 C 0.0166 0.0113 0.0020 563 ASN 38 O 0.0146 0.0109 -0.0021 564 HIS 39 N 0.0157 0.0086 0.0052 565 HIS 39 HN 0.0172 0.0087 0.0070 566 HIS 39 CA 0.0128 0.0068 0.0069 567 HIS 39 HA 0.0124 0.0071 0.0057 568 HIS 39 CB 0.0090 0.0055 0.0061 569 HIS 39 HB1 0.0070 0.0041 0.0080 570 HIS 39 HB2 0.0095 0.0055 0.0067 571 HIS 39 CD2 0.0072 0.0071 -0.0009 572 HIS 39 HD2 0.0088 0.0078 -0.0012 573 HIS 39 CG 0.0072 0.0061 0.0021 574 HIS 39 NE2 0.0050 0.0070 -0.0038 575 HIS 39 HE2 0.0047 0.0078 -0.0066 576 HIS 39 ND1 0.0049 0.0054 0.0013 577 HIS 39 HD1 0.0043 0.0046 0.0030 578 HIS 39 CE1 0.0037 0.0060 -0.0023 579 HIS 39 HE1 0.0019 0.0058 -0.0040 580 HIS 39 C 0.0138 0.0059 0.0111 581 HIS 39 O 0.0116 0.0043 0.0134 582 GLY 40 N 0.0208 0.0057 0.0149 583 GLY 40 HN 0.0235 0.0066 0.0124 584 GLY 40 CA 0.0227 0.0046 0.0200 585 GLY 40 HA1 0.0196 0.0037 0.0227 586 GLY 40 HA2 0.0260 0.0047 0.0208 587 GLY 40 C 0.0246 0.0046 0.0204 588 GLY 40 O 0.0271 0.0057 0.0171 589 GLY 41 N 0.0235 0.0035 0.0219 590 GLY 41 HN 0.0217 0.0037 0.0255 591 GLY 41 CA 0.0236 0.0035 0.0225 592 GLY 41 HA1 0.0220 0.0037 0.0271 593 GLY 41 HA2 0.0283 0.0034 0.0217 594 GLY 41 C 0.0195 0.0034 0.0181 595 GLY 41 O 0.0205 0.0034 0.0171 596 LYS 42 N 0.0106 0.0038 0.0120 597 LYS 42 HN 0.0092 0.0036 0.0117 598 LYS 42 CA 0.0093 0.0044 0.0101 599 LYS 42 HA 0.0114 0.0049 0.0099 600 LYS 42 CB 0.0062 0.0030 0.0116 601 LYS 42 HB1 0.0048 0.0035 0.0096 602 LYS 42 HB2 0.0044 0.0022 0.0123 603 LYS 42 CG 0.0075 0.0020 0.0144 604 LYS 42 HG1 0.0089 0.0014 0.0164 605 LYS 42 HG2 0.0094 0.0029 0.0135 606 LYS 42 CD 0.0046 0.0007 0.0157 607 LYS 42 HD1 0.0058 0.0002 0.0174 608 LYS 42 HD2 0.0032 0.0013 0.0136 609 LYS 42 CE 0.0018 -0.0008 0.0175 610 LYS 42 HE1 -0.0002 -0.0016 0.0182 611 LYS 42 HE2 0.0006 -0.0004 0.0160 612 LYS 42 NZ 0.0035 -0.0018 0.0205 613 LYS 42 HZ1 0.0016 -0.0029 0.0219 614 LYS 42 HZ2 0.0049 -0.0021 0.0220 615 LYS 42 HZ3 0.0053 -0.0011 0.0199 616 LYS 42 C 0.0084 0.0058 0.0065 617 LYS 42 O 0.0071 0.0058 0.0059 618 VAL 43 N 0.0101 0.0088 0.0063 619 VAL 43 HN 0.0098 0.0088 0.0070 620 VAL 43 CA 0.0101 0.0088 0.0035 621 VAL 43 HA 0.0111 0.0092 0.0030 622 VAL 43 CB 0.0115 0.0093 0.0019 623 VAL 43 HB 0.0117 0.0094 -0.0002 624 VAL 43 CG1 0.0142 0.0103 0.0030 625 VAL 43 HG11 0.0153 0.0107 0.0018 626 VAL 43 HG12 0.0152 0.0106 0.0030 627 VAL 43 HG13 0.0141 0.0103 0.0051 628 VAL 43 CG2 0.0101 0.0088 0.0021 629 VAL 43 HG21 0.0112 0.0092 0.0011 630 VAL 43 HG22 0.0098 0.0087 0.0042 631 VAL 43 HG23 0.0082 0.0081 0.0011 632 VAL 43 C 0.0075 0.0079 0.0024 633 VAL 43 O 0.0056 0.0072 0.0037 634 ALA 44 N 0.0079 0.0062 0.0026 635 ALA 44 HN 0.0088 0.0073 0.0015 636 ALA 44 CA 0.0056 0.0053 0.0014 637 ALA 44 HA 0.0047 0.0042 0.0027 638 ALA 44 CB 0.0039 0.0048 0.0000 639 ALA 44 HB1 0.0037 0.0041 0.0015 640 ALA 44 HB2 0.0047 0.0060 -0.0015 641 ALA 44 HB3 0.0021 0.0041 -0.0008 642 ALA 44 C 0.0061 0.0065 -0.0006 643 ALA 44 O 0.0077 0.0080 -0.0017 644 LEU 45 N 0.0057 0.0063 -0.0002 645 LEU 45 HN 0.0051 0.0059 0.0002 646 LEU 45 CA 0.0058 0.0065 -0.0009 647 LEU 45 HA 0.0065 0.0069 -0.0012 648 LEU 45 CB 0.0055 0.0062 -0.0004 649 LEU 45 HB1 0.0056 0.0064 -0.0010 650 LEU 45 HB2 0.0048 0.0058 -0.0001 651 LEU 45 CG 0.0062 0.0064 0.0006 652 LEU 45 HG 0.0062 0.0063 0.0012 653 LEU 45 CD1 0.0059 0.0061 0.0011 654 LEU 45 HD11 0.0064 0.0063 0.0019 655 LEU 45 HD12 0.0051 0.0057 0.0014 656 LEU 45 HD13 0.0058 0.0062 0.0006 657 LEU 45 CD2 0.0073 0.0070 0.0003 658 LEU 45 HD21 0.0073 0.0072 -0.0005 659 LEU 45 HD22 0.0077 0.0072 0.0003 660 LEU 45 HD23 0.0077 0.0071 0.0009 661 LEU 45 C 0.0051 0.0063 -0.0019 662 LEU 45 O 0.0042 0.0058 -0.0018 663 LYS 46 N 0.0065 0.0064 -0.0016 664 LYS 46 HN 0.0077 0.0079 -0.0016 665 LYS 46 CA 0.0052 0.0058 -0.0039 666 LYS 46 HA 0.0040 0.0042 -0.0035 667 LYS 46 CB 0.0049 0.0062 -0.0058 668 LYS 46 HB1 0.0047 0.0056 -0.0049 669 LYS 46 HB2 0.0037 0.0054 -0.0073 670 LYS 46 CG 0.0063 0.0085 -0.0070 671 LYS 46 HG1 0.0064 0.0091 -0.0081 672 LYS 46 HG2 0.0075 0.0094 -0.0056 673 LYS 46 CD 0.0059 0.0086 -0.0087 674 LYS 46 HD1 0.0060 0.0082 -0.0074 675 LYS 46 HD2 0.0046 0.0075 -0.0099 676 LYS 46 CE 0.0070 0.0107 -0.0103 677 LYS 46 HE1 0.0069 0.0111 -0.0117 678 LYS 46 HE2 0.0084 0.0119 -0.0091 679 LYS 46 NZ 0.0066 0.0107 -0.0116 680 LYS 46 HZ1 0.0071 0.0109 -0.0104 681 LYS 46 HZ2 0.0070 0.0119 -0.0131 682 LYS 46 HZ3 0.0053 0.0093 -0.0121 683 LYS 46 C 0.0056 0.0068 -0.0049 684 LYS 46 O 0.0071 0.0084 -0.0044 685 THR 47 N 0.0054 0.0058 -0.0016 686 THR 47 HN 0.0045 0.0054 -0.0014 687 THR 47 CA 0.0056 0.0063 -0.0029 688 THR 47 HA 0.0063 0.0065 -0.0027 689 THR 47 CB 0.0042 0.0060 -0.0035 690 THR 47 HB 0.0045 0.0064 -0.0044 691 THR 47 OG1 0.0032 0.0058 -0.0039 692 THR 47 HG1 0.0024 0.0056 -0.0042 693 THR 47 CG2 0.0037 0.0054 -0.0024 694 THR 47 HG21 0.0034 0.0051 -0.0016 695 THR 47 HG22 0.0028 0.0053 -0.0029 696 THR 47 HG23 0.0044 0.0056 -0.0020 697 THR 47 C 0.0061 0.0068 -0.0039 698 THR 47 O 0.0062 0.0068 -0.0038 699 HIS 48 N 0.0069 0.0026 -0.0038 700 HIS 48 HN 0.0065 0.0021 -0.0029 701 HIS 48 CA 0.0073 0.0026 -0.0044 702 HIS 48 HA 0.0071 0.0037 -0.0047 703 HIS 48 CB 0.0068 0.0018 -0.0033 704 HIS 48 HB1 0.0061 0.0024 -0.0024 705 HIS 48 HB2 0.0071 0.0018 -0.0037 706 HIS 48 CD2 0.0074 -0.0011 -0.0028 707 HIS 48 HD2 0.0077 -0.0013 -0.0033 708 HIS 48 CG 0.0069 0.0002 -0.0027 709 HIS 48 NE2 0.0072 -0.0023 -0.0021 710 HIS 48 HE2 0.0074 -0.0034 -0.0020 711 HIS 48 ND1 0.0065 -0.0001 -0.0020 712 HIS 48 HD1 0.0062 0.0006 -0.0017 713 HIS 48 CE1 0.0067 -0.0016 -0.0016 714 HIS 48 HE1 0.0065 -0.0022 -0.0010 715 HIS 48 C 0.0082 0.0018 -0.0056 716 HIS 48 O 0.0087 0.0021 -0.0065 717 CYS 49 N 0.0019 0.0065 -0.0107 718 CYS 49 HN 0.0022 0.0055 -0.0088 719 CYS 49 CA -0.0005 0.0052 -0.0128 720 CYS 49 HA -0.0006 0.0067 -0.0150 721 CYS 49 CB -0.0022 0.0033 -0.0129 722 CYS 49 HB1 -0.0022 0.0017 -0.0107 723 CYS 49 HB2 -0.0014 0.0045 -0.0132 724 CYS 49 SG -0.0053 0.0019 -0.0159 725 CYS 49 HG1 -0.0055 0.0013 -0.0154 726 CYS 49 C -0.0013 0.0036 -0.0119 727 CYS 49 O -0.0034 0.0023 -0.0133 728 GLY 50 N -0.0019 0.0072 -0.0131 729 GLY 50 HN -0.0016 0.0077 -0.0123 730 GLY 50 CA -0.0013 0.0080 -0.0121 731 GLY 50 HA1 -0.0007 0.0081 -0.0137 732 GLY 50 HA2 -0.0004 0.0093 -0.0110 733 GLY 50 C -0.0029 0.0070 -0.0106 734 GLY 50 O -0.0027 0.0073 -0.0102 735 LYS 51 N -0.0063 0.0093 -0.0062 736 LYS 51 HN -0.0044 0.0115 -0.0071 737 LYS 51 CA -0.0072 0.0066 -0.0048 738 LYS 51 HA -0.0100 0.0050 -0.0044 739 LYS 51 CB -0.0077 0.0082 -0.0058 740 LYS 51 HB1 -0.0086 0.0060 -0.0047 741 LYS 51 HB2 -0.0046 0.0095 -0.0060 742 LYS 51 CG -0.0108 0.0111 -0.0079 743 LYS 51 HG1 -0.0105 0.0124 -0.0086 744 LYS 51 HG2 -0.0102 0.0132 -0.0090 745 LYS 51 CD -0.0153 0.0095 -0.0077 746 LYS 51 HD1 -0.0156 0.0080 -0.0070 747 LYS 51 HD2 -0.0159 0.0075 -0.0067 748 LYS 51 CE -0.0183 0.0124 -0.0099 749 LYS 51 HE1 -0.0176 0.0142 -0.0108 750 LYS 51 HE2 -0.0181 0.0140 -0.0108 751 LYS 51 NZ -0.0226 0.0108 -0.0097 752 LYS 51 HZ1 -0.0246 0.0127 -0.0111 753 LYS 51 HZ2 -0.0229 0.0095 -0.0090 754 LYS 51 HZ3 -0.0233 0.0088 -0.0087 755 LYS 51 C -0.0037 0.0041 -0.0028 756 LYS 51 O -0.0001 0.0053 -0.0029 757 TYR 52 N -0.0065 0.0039 -0.0072 758 TYR 52 HN -0.0087 0.0026 -0.0079 759 TYR 52 CA -0.0046 0.0032 -0.0042 760 TYR 52 HA -0.0024 0.0050 -0.0040 761 TYR 52 CB -0.0054 0.0018 -0.0035 762 TYR 52 HB1 -0.0043 0.0008 -0.0011 763 TYR 52 HB2 -0.0079 0.0002 -0.0042 764 TYR 52 CG -0.0047 0.0040 -0.0053 765 TYR 52 CD1 -0.0064 0.0051 -0.0084 766 TYR 52 HD1 -0.0083 0.0044 -0.0096 767 TYR 52 CE1 -0.0057 0.0070 -0.0099 768 TYR 52 HE1 -0.0070 0.0079 -0.0124 769 TYR 52 CZ -0.0033 0.0079 -0.0084 770 TYR 52 OH -0.0025 0.0099 -0.0100 771 TYR 52 HH -0.0009 0.0101 -0.0085 772 TYR 52 CD2 -0.0023 0.0048 -0.0037 773 TYR 52 HD2 -0.0010 0.0039 -0.0013 774 TYR 52 CE2 -0.0016 0.0067 -0.0053 775 TYR 52 HE2 0.0002 0.0074 -0.0040 776 TYR 52 C -0.0045 0.0012 -0.0018 777 TYR 52 O -0.0067 -0.0008 -0.0018 778 LEU 53 N -0.0011 0.0028 -0.0003 779 LEU 53 HN -0.0004 0.0036 -0.0003 780 LEU 53 CA -0.0002 0.0018 0.0007 781 LEU 53 HA -0.0007 0.0020 0.0004 782 LEU 53 CB 0.0019 0.0026 0.0014 783 LEU 53 HB1 0.0026 0.0016 0.0022 784 LEU 53 HB2 0.0025 0.0027 0.0016 785 LEU 53 CG 0.0025 0.0044 0.0007 786 LEU 53 HG 0.0017 0.0043 0.0004 787 LEU 53 CD1 0.0021 0.0061 -0.0004 788 LEU 53 HD11 0.0026 0.0073 -0.0008 789 LEU 53 HD12 0.0006 0.0060 -0.0011 790 LEU 53 HD13 0.0028 0.0063 -0.0002 791 LEU 53 CD2 0.0046 0.0047 0.0015 792 LEU 53 HD21 0.0049 0.0036 0.0023 793 LEU 53 HD22 0.0050 0.0060 0.0010 794 LEU 53 HD23 0.0054 0.0049 0.0018 795 LEU 53 C -0.0006 -0.0002 0.0016 796 LEU 53 O -0.0006 -0.0007 0.0019 797 SER 54 N -0.0047 -0.0010 0.0010 798 SER 54 HN -0.0046 0.0005 0.0004 799 SER 54 CA -0.0055 -0.0047 0.0024 800 SER 54 HA -0.0047 -0.0062 0.0032 801 SER 54 CB -0.0097 -0.0056 0.0020 802 SER 54 HB1 -0.0106 -0.0041 0.0012 803 SER 54 HB2 -0.0114 -0.0046 0.0013 804 SER 54 OG -0.0106 -0.0093 0.0033 805 SER 54 HG1 -0.0107 -0.0102 0.0037 806 SER 54 C -0.0032 -0.0057 0.0033 807 SER 54 O -0.0023 -0.0035 0.0025 808 ILE 55 N -0.0034 -0.0051 0.0027 809 ILE 55 HN -0.0044 -0.0070 0.0030 810 ILE 55 CA -0.0010 -0.0055 0.0023 811 ILE 55 HA 0.0001 -0.0033 0.0020 812 ILE 55 CB 0.0016 -0.0078 0.0021 813 ILE 55 HB 0.0007 -0.0103 0.0024 814 ILE 55 CG2 0.0026 -0.0071 0.0019 815 ILE 55 HG21 0.0033 -0.0046 0.0016 816 ILE 55 HG22 0.0007 -0.0076 0.0022 817 ILE 55 HG23 0.0046 -0.0087 0.0017 818 ILE 55 CG1 0.0045 -0.0077 0.0016 819 ILE 55 HG11 0.0039 -0.0090 0.0018 820 ILE 55 HG12 0.0064 -0.0091 0.0014 821 ILE 55 CD 0.0056 -0.0044 0.0012 822 ILE 55 HD1 0.0038 -0.0032 0.0014 823 ILE 55 HD2 0.0060 -0.0030 0.0010 824 ILE 55 HD3 0.0078 -0.0045 0.0009 825 ILE 55 C -0.0025 -0.0063 0.0026 826 ILE 55 O -0.0010 -0.0068 0.0024 827 GLY 56 N -0.0081 -0.0111 0.0054 828 GLY 56 HN -0.0086 -0.0098 0.0046 829 GLY 56 CA -0.0134 -0.0124 0.0057 830 GLY 56 HA1 -0.0146 -0.0092 0.0038 831 GLY 56 HA2 -0.0163 -0.0135 0.0060 832 GLY 56 C -0.0134 -0.0166 0.0079 833 GLY 56 O -0.0111 -0.0205 0.0101 834 ASP 57 N -0.0205 -0.0185 0.0078 835 ASP 57 HN -0.0259 -0.0117 0.0042 836 ASP 57 CA -0.0222 -0.0260 0.0120 837 ASP 57 HA -0.0208 -0.0345 0.0167 838 ASP 57 CB -0.0359 -0.0244 0.0114 839 ASP 57 HB1 -0.0375 -0.0299 0.0145 840 ASP 57 HB2 -0.0374 -0.0156 0.0066 841 ASP 57 CG -0.0462 -0.0271 0.0131 842 ASP 57 OD1 -0.0433 -0.0320 0.0158 843 ASP 57 OD2 -0.0573 -0.0244 0.0119 844 ASP 57 C -0.0130 -0.0235 0.0104 845 ASP 57 O -0.0145 -0.0275 0.0126 846 HIS 58 N -0.0010 -0.0112 0.0009 847 HIS 58 HN -0.0028 -0.0113 0.0015 848 HIS 58 CA 0.0053 -0.0075 -0.0004 849 HIS 58 HA 0.0081 -0.0103 -0.0018 850 HIS 58 CB 0.0041 -0.0004 0.0012 851 HIS 58 HB1 0.0004 0.0021 0.0028 852 HIS 58 HB2 0.0020 -0.0013 0.0017 853 HIS 58 CD2 0.0108 0.0111 0.0011 854 HIS 58 HD2 0.0074 0.0142 0.0027 855 HIS 58 CG 0.0100 0.0045 0.0002 856 HIS 58 NE2 0.0169 0.0133 -0.0005 857 HIS 58 HE2 0.0190 0.0181 -0.0003 858 HIS 58 ND1 0.0156 0.0026 -0.0020 859 HIS 58 HD1 0.0163 -0.0020 -0.0030 860 HIS 58 CE1 0.0196 0.0080 -0.0023 861 HIS 58 HE1 0.0244 0.0083 -0.0038 862 HIS 58 C 0.0095 -0.0066 -0.0016 863 HIS 58 O 0.0075 -0.0083 -0.0012 864 LYS 59 N 0.0153 -0.0034 -0.0055 865 LYS 59 HN 0.0178 -0.0030 -0.0056 866 LYS 59 CA 0.0178 -0.0024 -0.0052 867 LYS 59 HA 0.0166 -0.0054 -0.0069 868 LYS 59 CB 0.0244 -0.0019 -0.0056 869 LYS 59 HB1 0.0262 -0.0008 -0.0051 870 LYS 59 HB2 0.0256 0.0011 -0.0039 871 LYS 59 CG 0.0272 -0.0066 -0.0087 872 LYS 59 HG1 0.0318 -0.0059 -0.0088 873 LYS 59 HG2 0.0262 -0.0072 -0.0089 874 LYS 59 CD 0.0253 -0.0112 -0.0112 875 LYS 59 HD1 0.0279 -0.0143 -0.0133 876 LYS 59 HD2 0.0208 -0.0123 -0.0114 877 LYS 59 CE 0.0254 -0.0110 -0.0111 878 LYS 59 HE1 0.0242 -0.0146 -0.0131 879 LYS 59 HE2 0.0224 -0.0083 -0.0092 880 LYS 59 NZ 0.0311 -0.0094 -0.0108 881 LYS 59 HZ1 0.0341 -0.0117 -0.0124 882 LYS 59 HZ2 0.0321 -0.0058 -0.0088 883 LYS 59 HZ3 0.0311 -0.0096 -0.0109 884 LYS 59 C 0.0159 0.0021 -0.0023 885 LYS 59 O 0.0156 0.0021 -0.0023 886 GLN 60 N 0.0135 0.0039 -0.0024 887 GLN 60 HN 0.0134 0.0045 -0.0021 888 GLN 60 CA 0.0125 0.0061 -0.0008 889 GLN 60 HA 0.0135 0.0058 -0.0015 890 GLN 60 CB 0.0135 0.0096 0.0005 891 GLN 60 HB1 0.0128 0.0111 0.0017 892 GLN 60 HB2 0.0121 0.0101 0.0015 893 GLN 60 CG 0.0171 0.0108 -0.0007 894 GLN 60 HG1 0.0177 0.0135 0.0004 895 GLN 60 HG2 0.0176 0.0099 -0.0014 896 GLN 60 CD 0.0194 0.0097 -0.0024 897 GLN 60 OE1 0.0207 0.0075 -0.0042 898 GLN 60 NE2 0.0200 0.0113 -0.0019 899 GLN 60 HE21 0.0187 0.0129 -0.0004 900 GLN 60 HE22 0.0216 0.0107 -0.0030 901 GLN 60 C 0.0088 0.0052 0.0006 902 GLN 60 O 0.0071 0.0044 0.0010 903 VAL 61 N 0.0075 0.0039 0.0013 904 VAL 61 HN 0.0087 0.0046 0.0012 905 VAL 61 CA 0.0055 0.0036 0.0015 906 VAL 61 HA 0.0052 0.0019 0.0013 907 VAL 61 CB 0.0060 0.0043 0.0015 908 VAL 61 HB 0.0067 0.0060 0.0017 909 VAL 61 CG1 0.0040 0.0042 0.0018 910 VAL 61 HG11 0.0032 0.0026 0.0016 911 VAL 61 HG12 0.0044 0.0046 0.0018 912 VAL 61 HG13 0.0028 0.0054 0.0021 913 VAL 61 CG2 0.0077 0.0028 0.0011 914 VAL 61 HG21 0.0080 0.0032 0.0011 915 VAL 61 HG22 0.0071 0.0011 0.0009 916 VAL 61 HG23 0.0092 0.0029 0.0009 917 VAL 61 C 0.0036 0.0047 0.0019 918 VAL 61 O 0.0036 0.0066 0.0022 919 TYR 62 N -0.0016 -0.0001 0.0025 920 TYR 62 HN -0.0013 -0.0017 0.0030 921 TYR 62 CA -0.0050 0.0007 0.0013 922 TYR 62 HA -0.0052 0.0020 0.0009 923 TYR 62 CB -0.0073 -0.0026 0.0015 924 TYR 62 HB1 -0.0077 -0.0037 0.0017 925 TYR 62 HB2 -0.0060 -0.0044 0.0023 926 TYR 62 CG -0.0105 -0.0020 0.0005 927 TYR 62 CD1 -0.0134 -0.0017 -0.0004 928 TYR 62 HD1 -0.0133 -0.0020 -0.0003 929 TYR 62 CE1 -0.0164 -0.0011 -0.0014 930 TYR 62 HE1 -0.0186 -0.0008 -0.0021 931 TYR 62 CZ -0.0165 -0.0007 -0.0015 932 TYR 62 OH -0.0195 0.0000 -0.0025 933 TYR 62 HH -0.0190 0.0013 -0.0027 934 TYR 62 CD2 -0.0107 -0.0016 0.0003 935 TYR 62 HD2 -0.0084 -0.0018 0.0010 936 TYR 62 CE2 -0.0136 -0.0010 -0.0007 937 TYR 62 HE2 -0.0137 -0.0007 -0.0008 938 TYR 62 C -0.0060 0.0030 0.0005 939 TYR 62 O -0.0048 0.0029 0.0008 940 LEU 63 N -0.0042 0.0005 0.0005 941 LEU 63 HN -0.0049 0.0005 0.0002 942 LEU 63 CA -0.0048 0.0020 -0.0003 943 LEU 63 HA -0.0040 0.0017 0.0001 944 LEU 63 CB -0.0042 0.0043 -0.0010 945 LEU 63 HB1 -0.0055 0.0048 -0.0015 946 LEU 63 HB2 -0.0027 0.0044 -0.0005 947 LEU 63 CG -0.0040 0.0059 -0.0015 948 LEU 63 HG -0.0053 0.0056 -0.0018 949 LEU 63 CD1 -0.0018 0.0057 -0.0008 950 LEU 63 HD11 -0.0004 0.0060 -0.0005 951 LEU 63 HD12 -0.0016 0.0069 -0.0012 952 LEU 63 HD13 -0.0018 0.0041 -0.0002 953 LEU 63 CD2 -0.0040 0.0082 -0.0023 954 LEU 63 HD21 -0.0037 0.0094 -0.0027 955 LEU 63 HD22 -0.0028 0.0085 -0.0021 956 LEU 63 HD23 -0.0057 0.0083 -0.0029 957 LEU 63 C -0.0072 0.0014 -0.0008 958 LEU 63 O -0.0085 0.0015 -0.0012 959 SER 64 N -0.0132 -0.0008 -0.0027 960 SER 64 HN -0.0115 -0.0003 -0.0020 961 SER 64 CA -0.0167 -0.0025 -0.0038 962 SER 64 HA -0.0180 -0.0038 -0.0041 963 SER 64 CB -0.0164 -0.0056 -0.0027 964 SER 64 HB1 -0.0147 -0.0044 -0.0023 965 SER 64 HB2 -0.0150 -0.0077 -0.0013 966 SER 64 OG -0.0196 -0.0073 -0.0037 967 SER 64 HG1 -0.0203 -0.0059 -0.0045 968 SER 64 C -0.0189 0.0001 -0.0058 969 SER 64 O -0.0176 0.0029 -0.0061 970 HIS 65 N -0.0225 -0.0062 -0.0087 971 HIS 65 HN -0.0233 -0.0105 -0.0088 972 HIS 65 CA -0.0258 -0.0026 -0.0129 973 HIS 65 HA -0.0246 0.0021 -0.0124 974 HIS 65 CB -0.0292 -0.0041 -0.0164 975 HIS 65 HB1 -0.0306 -0.0088 -0.0171 976 HIS 65 HB2 -0.0280 -0.0036 -0.0151 977 HIS 65 CD2 -0.0364 -0.0015 -0.0247 978 HIS 65 HD2 -0.0379 -0.0057 -0.0258 979 HIS 65 CG -0.0325 -0.0002 -0.0207 980 HIS 65 NE2 -0.0381 0.0037 -0.0275 981 HIS 65 HE2 -0.0408 0.0043 -0.0306 982 HIS 65 ND1 -0.0317 0.0058 -0.0208 983 HIS 65 HD1 -0.0292 0.0080 -0.0184 984 HIS 65 CE1 -0.0351 0.0080 -0.0250 985 HIS 65 HE1 -0.0356 0.0127 -0.0263 986 HIS 65 C -0.0275 -0.0033 -0.0146 987 HIS 65 O -0.0291 -0.0082 -0.0156 988 HIS 66 N -0.0252 -0.0015 -0.0150 989 HIS 66 HN -0.0237 0.0038 -0.0152 990 HIS 66 CA -0.0253 -0.0023 -0.0149 991 HIS 66 HA -0.0236 0.0035 -0.0150 992 HIS 66 CB -0.0318 -0.0047 -0.0200 993 HIS 66 HB1 -0.0316 -0.0047 -0.0198 994 HIS 66 HB2 -0.0338 -0.0106 -0.0201 995 HIS 66 CD2 -0.0419 -0.0004 -0.0303 996 HIS 66 HD2 -0.0451 -0.0058 -0.0316 997 HIS 66 CG -0.0358 0.0009 -0.0252 998 HIS 66 NE2 -0.0433 0.0068 -0.0337 999 HIS 66 HE2 -0.0475 0.0079 -0.0377 1000 HIS 66 ND1 -0.0335 0.0087 -0.0254 1001 HIS 66 HD1 -0.0291 0.0114 -0.0223 1002 HIS 66 CE1 -0.0381 0.0120 -0.0305 1003 HIS 66 HE1 -0.0379 0.0183 -0.0321 1004 HIS 66 C -0.0208 -0.0072 -0.0094 1005 HIS 66 O -0.0178 -0.0105 -0.0058 1006 LEU 67 N -0.0182 -0.0025 -0.0112 1007 LEU 67 HN -0.0178 -0.0012 -0.0125 1008 LEU 67 CA -0.0162 -0.0044 -0.0068 1009 LEU 67 HA -0.0148 -0.0039 -0.0061 1010 LEU 67 CB -0.0125 -0.0030 -0.0053 1011 LEU 67 HB1 -0.0137 -0.0033 -0.0059 1012 LEU 67 HB2 -0.0105 -0.0002 -0.0072 1013 LEU 67 CG -0.0097 -0.0045 -0.0008 1014 LEU 67 HG -0.0114 -0.0071 0.0011 1015 LEU 67 CD1 -0.0085 -0.0048 0.0007 1016 LEU 67 HD11 -0.0113 -0.0069 0.0009 1017 LEU 67 HD12 -0.0072 -0.0023 -0.0013 1018 LEU 67 HD13 -0.0062 -0.0055 0.0039 1019 LEU 67 CD2 -0.0056 -0.0021 -0.0000 1020 LEU 67 HD21 -0.0036 -0.0032 0.0032 1021 LEU 67 HD22 -0.0037 0.0005 -0.0018 1022 LEU 67 HD23 -0.0062 -0.0019 -0.0010 1023 LEU 67 C -0.0193 -0.0083 -0.0045 1024 LEU 67 O -0.0211 -0.0098 -0.0043 1025 HIS 68 N -0.0220 -0.0091 -0.0032 1026 HIS 68 HN -0.0200 -0.0070 -0.0048 1027 HIS 68 CA -0.0248 -0.0131 0.0003 1028 HIS 68 HA -0.0291 -0.0138 -0.0002 1029 HIS 68 CB -0.0255 -0.0129 -0.0000 1030 HIS 68 HB1 -0.0212 -0.0122 0.0004 1031 HIS 68 HB2 -0.0279 -0.0105 -0.0034 1032 HIS 68 CD2 -0.0279 -0.0189 0.0058 1033 HIS 68 HD2 -0.0243 -0.0183 0.0062 1034 HIS 68 CG -0.0289 -0.0168 0.0031 1035 HIS 68 NE2 -0.0325 -0.0223 0.0080 1036 HIS 68 HE2 -0.0328 -0.0248 0.0106 1037 HIS 68 ND1 -0.0340 -0.0187 0.0038 1038 HIS 68 HD1 -0.0358 -0.0179 0.0023 1039 HIS 68 CE1 -0.0360 -0.0220 0.0067 1040 HIS 68 HE1 -0.0399 -0.0243 0.0081 1041 HIS 68 C -0.0217 -0.0165 0.0049 1042 HIS 68 O -0.0164 -0.0159 0.0058 1043 GLY 69 N -0.0279 -0.0192 0.0066 1044 GLY 69 HN -0.0310 -0.0199 0.0057 1045 GLY 69 CA -0.0264 -0.0218 0.0098 1046 GLY 69 HA1 -0.0292 -0.0239 0.0104 1047 GLY 69 HA2 -0.0244 -0.0204 0.0096 1048 GLY 69 C -0.0236 -0.0234 0.0128 1049 GLY 69 O -0.0202 -0.0238 0.0149 1050 ASP 70 N -0.0265 -0.0249 0.0142 1051 ASP 70 HN -0.0316 -0.0238 0.0120 1052 ASP 70 CA -0.0229 -0.0269 0.0170 1053 ASP 70 HA -0.0205 -0.0304 0.0212 1054 ASP 70 CB -0.0286 -0.0286 0.0177 1055 ASP 70 HB1 -0.0260 -0.0307 0.0205 1056 ASP 70 HB2 -0.0307 -0.0251 0.0136 1057 ASP 70 CG -0.0351 -0.0322 0.0204 1058 ASP 70 OD1 -0.0338 -0.0366 0.0254 1059 ASP 70 OD2 -0.0415 -0.0305 0.0174 1060 ASP 70 C -0.0165 -0.0229 0.0139 1061 ASP 70 O -0.0165 -0.0182 0.0088 1062 HIS 71 N -0.0125 -0.0213 0.0108 1063 HIS 71 HN -0.0127 -0.0238 0.0127 1064 HIS 71 CA -0.0088 -0.0193 0.0111 1065 HIS 71 HA -0.0066 -0.0200 0.0128 1066 HIS 71 CB -0.0085 -0.0205 0.0122 1067 HIS 71 HB1 -0.0056 -0.0192 0.0127 1068 HIS 71 HB2 -0.0109 -0.0199 0.0106 1069 HIS 71 CD2 -0.0119 -0.0269 0.0155 1070 HIS 71 HD2 -0.0144 -0.0267 0.0141 1071 HIS 71 CG -0.0090 -0.0243 0.0149 1072 HIS 71 NE2 -0.0109 -0.0299 0.0184 1073 HIS 71 HE2 -0.0125 -0.0323 0.0194 1074 HIS 71 ND1 -0.0064 -0.0257 0.0174 1075 HIS 71 HD1 -0.0040 -0.0244 0.0176 1076 HIS 71 CE1 -0.0076 -0.0291 0.0194 1077 HIS 71 HE1 -0.0062 -0.0310 0.0216 1078 HIS 71 C -0.0077 -0.0154 0.0086 1079 HIS 71 O -0.0073 -0.0136 0.0074 1080 SER 72 N -0.0053 -0.0120 0.0092 1081 SER 72 HN -0.0057 -0.0132 0.0099 1082 SER 72 CA -0.0045 -0.0085 0.0066 1083 SER 72 HA -0.0035 -0.0074 0.0063 1084 SER 72 CB -0.0080 -0.0077 0.0036 1085 SER 72 HB1 -0.0073 -0.0050 0.0017 1086 SER 72 HB2 -0.0089 -0.0085 0.0037 1087 SER 72 OG -0.0109 -0.0093 0.0030 1088 SER 72 HG1 -0.0120 -0.0116 0.0043 1089 SER 72 C -0.0016 -0.0067 0.0070 1090 SER 72 O -0.0010 -0.0038 0.0048 1091 LEU 73 N -0.0038 -0.0019 0.0085 1092 LEU 73 HN -0.0050 -0.0026 0.0103 1093 LEU 73 CA -0.0003 -0.0014 0.0089 1094 LEU 73 HA 0.0007 -0.0006 0.0068 1095 LEU 73 CB 0.0008 -0.0021 0.0118 1096 LEU 73 HB1 0.0035 -0.0016 0.0117 1097 LEU 73 HB2 0.0004 -0.0028 0.0140 1098 LEU 73 CG -0.0009 -0.0024 0.0120 1099 LEU 73 HG -0.0036 -0.0029 0.0122 1100 LEU 73 CD1 0.0002 -0.0031 0.0151 1101 LEU 73 HD11 -0.0011 -0.0034 0.0153 1102 LEU 73 HD12 -0.0002 -0.0038 0.0172 1103 LEU 73 HD13 0.0029 -0.0027 0.0150 1104 LEU 73 CD2 -0.0004 -0.0015 0.0091 1105 LEU 73 HD21 -0.0014 -0.0010 0.0069 1106 LEU 73 HD22 -0.0017 -0.0018 0.0094 1107 LEU 73 HD23 0.0022 -0.0010 0.0089 1108 LEU 73 C 0.0013 -0.0013 0.0094 1109 LEU 73 O 0.0001 -0.0021 0.0113 1110 PHE 74 N 0.0041 0.0032 0.0035 1111 PHE 74 HN 0.0043 0.0035 0.0030 1112 PHE 74 CA 0.0043 0.0033 0.0041 1113 PHE 74 HA 0.0040 0.0029 0.0047 1114 PHE 74 CB 0.0042 0.0033 0.0035 1115 PHE 74 HB1 0.0044 0.0034 0.0040 1116 PHE 74 HB2 0.0044 0.0036 0.0029 1117 PHE 74 CG 0.0035 0.0026 0.0033 1118 PHE 74 CD1 0.0032 0.0024 0.0024 1119 PHE 74 HD1 0.0034 0.0027 0.0020 1120 PHE 74 CE1 0.0026 0.0017 0.0022 1121 PHE 74 HE1 0.0023 0.0016 0.0015 1122 PHE 74 CZ 0.0022 0.0013 0.0027 1123 PHE 74 HZ 0.0018 0.0008 0.0025 1124 PHE 74 CD2 0.0032 0.0021 0.0038 1125 PHE 74 HD2 0.0034 0.0022 0.0045 1126 PHE 74 CE2 0.0026 0.0015 0.0036 1127 PHE 74 HE2 0.0023 0.0011 0.0040 1128 PHE 74 C 0.0050 0.0039 0.0045 1129 PHE 74 O 0.0053 0.0044 0.0042 1130 HIS 75 N 0.0024 0.0052 -0.0002 1131 HIS 75 HN 0.0036 0.0052 0.0000 1132 HIS 75 CA 0.0011 0.0053 -0.0004 1133 HIS 75 HA -0.0002 0.0055 -0.0005 1134 HIS 75 CB 0.0015 0.0047 -0.0022 1135 HIS 75 HB1 0.0028 0.0045 -0.0021 1136 HIS 75 HB2 0.0013 0.0043 -0.0032 1137 HIS 75 CD2 -0.0011 0.0051 -0.0019 1138 HIS 75 HD2 -0.0018 0.0056 -0.0007 1139 HIS 75 CG 0.0003 0.0046 -0.0026 1140 HIS 75 NE2 -0.0017 0.0048 -0.0030 1141 HIS 75 HE2 -0.0026 0.0050 -0.0027 1142 HIS 75 ND1 0.0006 0.0041 -0.0042 1143 HIS 75 HD1 0.0015 0.0037 -0.0050 1144 HIS 75 CE1 -0.0006 0.0042 -0.0043 1145 HIS 75 HE1 -0.0007 0.0038 -0.0053 1146 HIS 75 C 0.0013 0.0058 0.0010 1147 HIS 75 O 0.0028 0.0058 0.0015 1148 LEU 76 N 0.0019 0.0142 -0.0033 1149 LEU 76 HN 0.0021 0.0149 -0.0040 1150 LEU 76 CA 0.0007 0.0135 -0.0018 1151 LEU 76 HA 0.0009 0.0124 -0.0011 1152 LEU 76 CB 0.0008 0.0132 -0.0017 1153 LEU 76 HB1 -0.0000 0.0126 -0.0005 1154 LEU 76 HB2 0.0004 0.0144 -0.0022 1155 LEU 76 CG 0.0025 0.0121 -0.0023 1156 LEU 76 HG 0.0034 0.0127 -0.0034 1157 LEU 76 CD1 0.0025 0.0121 -0.0022 1158 LEU 76 HD11 0.0016 0.0115 -0.0011 1159 LEU 76 HD12 0.0037 0.0113 -0.0026 1160 LEU 76 HD13 0.0022 0.0134 -0.0029 1161 LEU 76 CD2 0.0031 0.0103 -0.0015 1162 LEU 76 HD21 0.0032 0.0103 -0.0015 1163 LEU 76 HD22 0.0044 0.0096 -0.0019 1164 LEU 76 HD23 0.0023 0.0097 -0.0003 1165 LEU 76 C -0.0010 0.0148 -0.0014 1166 LEU 76 O -0.0015 0.0162 -0.0020 1167 GLU 77 N -0.0057 0.0153 -0.0048 1168 GLU 77 HN -0.0039 0.0137 -0.0036 1169 GLU 77 CA -0.0061 0.0165 -0.0033 1170 GLU 77 HA -0.0079 0.0178 -0.0052 1171 GLU 77 CB -0.0037 0.0138 -0.0028 1172 GLU 77 HB1 -0.0042 0.0149 -0.0015 1173 GLU 77 HB2 -0.0019 0.0125 -0.0008 1174 GLU 77 CG -0.0033 0.0116 -0.0067 1175 GLU 77 HG1 -0.0022 0.0099 -0.0075 1176 GLU 77 HG2 -0.0053 0.0130 -0.0089 1177 GLU 77 CD -0.0019 0.0099 -0.0067 1178 GLU 77 OE1 0.0006 0.0077 -0.0049 1179 GLU 77 OE2 -0.0031 0.0103 -0.0091 1180 GLU 77 C -0.0066 0.0187 0.0004 1181 GLU 77 O -0.0049 0.0179 0.0032 1182 HIS 78 N -0.0158 0.0329 0.0039 1183 HIS 78 HN -0.0154 0.0365 0.0020 1184 HIS 78 CA -0.0180 0.0308 0.0064 1185 HIS 78 HA -0.0175 0.0267 0.0078 1186 HIS 78 CB -0.0164 0.0321 0.0047 1187 HIS 78 HB1 -0.0187 0.0316 0.0067 1188 HIS 78 HB2 -0.0161 0.0362 0.0027 1189 HIS 78 CD2 -0.0077 0.0294 -0.0007 1190 HIS 78 HD2 -0.0065 0.0327 -0.0030 1191 HIS 78 CG -0.0119 0.0286 0.0028 1192 HIS 78 NE2 -0.0046 0.0251 -0.0012 1193 HIS 78 HE2 -0.0013 0.0246 -0.0035 1194 HIS 78 ND1 -0.0115 0.0238 0.0045 1195 HIS 78 HD1 -0.0140 0.0220 0.0072 1196 HIS 78 CE1 -0.0071 0.0219 0.0020 1197 HIS 78 HE1 -0.0057 0.0180 0.0026 1198 HIS 78 C -0.0230 0.0331 0.0093 1199 HIS 78 O -0.0245 0.0377 0.0084 1200 HIS 79 N -0.0281 0.0334 0.0077 1201 HIS 79 HN -0.0260 0.0280 0.0091 1202 HIS 79 CA -0.0338 0.0377 0.0143 1203 HIS 79 HA -0.0360 0.0442 0.0119 1204 HIS 79 CB -0.0352 0.0349 0.0197 1205 HIS 79 HB1 -0.0395 0.0375 0.0252 1206 HIS 79 HB2 -0.0327 0.0281 0.0216 1207 HIS 79 CD2 -0.0311 0.0326 0.0142 1208 HIS 79 HD2 -0.0281 0.0261 0.0150 1209 HIS 79 CG -0.0344 0.0373 0.0157 1210 HIS 79 NE2 -0.0326 0.0379 0.0116 1211 HIS 79 HE2 -0.0310 0.0365 0.0100 1212 HIS 79 ND1 -0.0379 0.0454 0.0144 1213 HIS 79 HD1 -0.0408 0.0501 0.0151 1214 HIS 79 CE1 -0.0367 0.0455 0.0118 1215 HIS 79 HE1 -0.0386 0.0510 0.0101 1216 HIS 79 C -0.0359 0.0359 0.0200 1217 HIS 79 O -0.0343 0.0289 0.0238 1218 GLY 80 N -0.0406 0.0507 0.0241 1219 GLY 80 HN -0.0406 0.0575 0.0225 1220 GLY 80 CA -0.0421 0.0465 0.0265 1221 GLY 80 HA1 -0.0465 0.0432 0.0317 1222 GLY 80 HA2 -0.0428 0.0519 0.0260 1223 GLY 80 C -0.0365 0.0392 0.0224 1224 GLY 80 O -0.0308 0.0409 0.0162 1225 GLY 81 N -0.0354 0.0303 0.0199 1226 GLY 81 HN -0.0399 0.0292 0.0250 1227 GLY 81 CA -0.0302 0.0226 0.0167 1228 GLY 81 HA1 -0.0324 0.0180 0.0205 1229 GLY 81 HA2 -0.0265 0.0251 0.0121 1230 GLY 81 C -0.0267 0.0171 0.0147 1231 GLY 81 O -0.0216 0.0113 0.0111 1232 LYS 82 N -0.0284 0.0209 0.0187 1233 LYS 82 HN -0.0323 0.0250 0.0196 1234 LYS 82 CA -0.0246 0.0181 0.0172 1235 LYS 82 HA -0.0222 0.0124 0.0184 1236 LYS 82 CB -0.0289 0.0188 0.0203 1237 LYS 82 HB1 -0.0259 0.0168 0.0190 1238 LYS 82 HB2 -0.0315 0.0246 0.0191 1239 LYS 82 CG -0.0337 0.0148 0.0266 1240 LYS 82 HG1 -0.0365 0.0164 0.0279 1241 LYS 82 HG2 -0.0311 0.0090 0.0278 1242 LYS 82 CD -0.0385 0.0163 0.0297 1243 LYS 82 HD1 -0.0360 0.0142 0.0288 1244 LYS 82 HD2 -0.0406 0.0222 0.0281 1245 LYS 82 CE -0.0440 0.0132 0.0360 1246 LYS 82 HE1 -0.0473 0.0147 0.0380 1247 LYS 82 HE2 -0.0466 0.0155 0.0369 1248 LYS 82 NZ -0.0417 0.0054 0.0386 1249 LYS 82 HZ1 -0.0390 0.0030 0.0377 1250 LYS 82 HZ2 -0.0387 0.0036 0.0371 1251 LYS 82 HZ3 -0.0454 0.0033 0.0428 1252 LYS 82 C -0.0196 0.0217 0.0110 1253 LYS 82 O -0.0207 0.0281 0.0081 1254 VAL 83 N -0.0132 0.0118 0.0082 1255 VAL 83 HN -0.0129 0.0092 0.0091 1256 VAL 83 CA -0.0108 0.0132 0.0055 1257 VAL 83 HA -0.0117 0.0161 0.0049 1258 VAL 83 CB -0.0082 0.0129 0.0033 1259 VAL 83 HB -0.0092 0.0141 0.0036 1260 VAL 83 CG1 -0.0066 0.0088 0.0038 1261 VAL 83 HG11 -0.0048 0.0087 0.0023 1262 VAL 83 HG12 -0.0082 0.0074 0.0058 1263 VAL 83 HG13 -0.0054 0.0074 0.0035 1264 VAL 83 CG2 -0.0060 0.0149 0.0005 1265 VAL 83 HG21 -0.0043 0.0149 -0.0011 1266 VAL 83 HG22 -0.0048 0.0136 0.0000 1267 VAL 83 HG23 -0.0072 0.0177 0.0002 1268 VAL 83 C -0.0098 0.0116 0.0053 1269 VAL 83 O -0.0095 0.0083 0.0065 1270 SER 84 N -0.0054 0.0101 0.0035 1271 SER 84 HN -0.0069 0.0113 0.0021 1272 SER 84 CA -0.0028 0.0086 0.0023 1273 SER 84 HA -0.0013 0.0073 0.0039 1274 SER 84 CB -0.0030 0.0087 0.0018 1275 SER 84 HB1 -0.0044 0.0099 -0.0000 1276 SER 84 HB2 -0.0038 0.0090 0.0041 1277 SER 84 OG -0.0004 0.0072 0.0009 1278 SER 84 HG1 -0.0006 0.0073 0.0009 1279 SER 84 C -0.0019 0.0084 -0.0009 1280 SER 84 O -0.0035 0.0097 -0.0028 1281 ILE 85 N 0.0020 0.0068 -0.0003 1282 ILE 85 HN 0.0026 0.0064 0.0003 1283 ILE 85 CA 0.0024 0.0066 -0.0012 1284 ILE 85 HA 0.0017 0.0070 -0.0017 1285 ILE 85 CB 0.0030 0.0062 -0.0005 1286 ILE 85 HB 0.0038 0.0057 -0.0001 1287 ILE 85 CG2 0.0034 0.0060 -0.0015 1288 ILE 85 HG21 0.0038 0.0057 -0.0010 1289 ILE 85 HG22 0.0039 0.0057 -0.0022 1290 ILE 85 HG23 0.0026 0.0065 -0.0019 1291 ILE 85 CG1 0.0024 0.0065 0.0007 1292 ILE 85 HG11 0.0029 0.0061 0.0011 1293 ILE 85 HG12 0.0023 0.0065 0.0014 1294 ILE 85 CD 0.0013 0.0071 0.0004 1295 ILE 85 HD1 0.0008 0.0073 0.0013 1296 ILE 85 HD2 0.0014 0.0071 -0.0002 1297 ILE 85 HD3 0.0008 0.0075 -0.0002 1298 ILE 85 C 0.0032 0.0062 -0.0021 1299 ILE 85 O 0.0040 0.0057 -0.0017 1300 LYS 86 N 0.0038 0.0038 -0.0024 1301 LYS 86 HN 0.0029 0.0038 -0.0025 1302 LYS 86 CA 0.0042 0.0025 -0.0029 1303 LYS 86 HA 0.0050 0.0028 -0.0027 1304 LYS 86 CB 0.0050 0.0014 -0.0033 1305 LYS 86 HB1 0.0060 0.0019 -0.0030 1306 LYS 86 HB2 0.0055 0.0005 -0.0036 1307 LYS 86 CG 0.0040 0.0007 -0.0037 1308 LYS 86 HG1 0.0031 0.0001 -0.0041 1309 LYS 86 HG2 0.0034 0.0016 -0.0034 1310 LYS 86 CD 0.0050 -0.0003 -0.0040 1311 LYS 86 HD1 0.0058 0.0004 -0.0036 1312 LYS 86 HD2 0.0057 -0.0011 -0.0043 1313 LYS 86 CE 0.0041 -0.0011 -0.0045 1314 LYS 86 HE1 0.0033 -0.0019 -0.0049 1315 LYS 86 HE2 0.0033 -0.0003 -0.0042 1316 LYS 86 NZ 0.0052 -0.0018 -0.0047 1317 LYS 86 HZ1 0.0063 -0.0020 -0.0046 1318 LYS 86 HZ2 0.0053 -0.0011 -0.0044 1319 LYS 86 HZ3 0.0047 -0.0028 -0.0051 1320 LYS 86 C 0.0028 0.0020 -0.0033 1321 LYS 86 O 0.0015 0.0023 -0.0032 1322 GLY 87 N 0.0038 -0.0024 0.0003 1323 GLY 87 HN 0.0041 -0.0017 -0.0007 1324 GLY 87 CA 0.0015 -0.0027 0.0033 1325 GLY 87 HA1 -0.0002 -0.0005 0.0032 1326 GLY 87 HA2 0.0014 -0.0036 0.0043 1327 GLY 87 C 0.0015 -0.0046 0.0051 1328 GLY 87 O 0.0034 -0.0063 0.0043 1329 HIS 88 N -0.0011 -0.0086 0.0114 1330 HIS 88 HN -0.0045 -0.0064 0.0110 1331 HIS 88 CA -0.0019 -0.0124 0.0163 1332 HIS 88 HA 0.0021 -0.0153 0.0172 1333 HIS 88 CB -0.0072 -0.0131 0.0205 1334 HIS 88 HB1 -0.0113 -0.0104 0.0200 1335 HIS 88 HB2 -0.0070 -0.0130 0.0203 1336 HIS 88 CD2 -0.0114 -0.0187 0.0298 1337 HIS 88 HD2 -0.0159 -0.0166 0.0302 1338 HIS 88 CG -0.0071 -0.0176 0.0258 1339 HIS 88 NE2 -0.0088 -0.0233 0.0335 1340 HIS 88 HE2 -0.0107 -0.0252 0.0369 1341 HIS 88 ND1 -0.0019 -0.0214 0.0268 1342 HIS 88 HD1 0.0020 -0.0216 0.0245 1343 HIS 88 CE1 -0.0031 -0.0247 0.0315 1344 HIS 88 HE1 0.0001 -0.0282 0.0335 1345 HIS 88 C -0.0018 -0.0122 0.0161 1346 HIS 88 O -0.0035 -0.0086 0.0129 1347 HIS 89 N -0.0013 -0.0207 0.0146 1348 HIS 89 HN -0.0010 -0.0251 0.0183 1349 HIS 89 CA 0.0005 -0.0207 0.0127 1350 HIS 89 HA 0.0012 -0.0255 0.0162 1351 HIS 89 CB -0.0045 -0.0149 0.0129 1352 HIS 89 HB1 -0.0029 -0.0157 0.0118 1353 HIS 89 HB2 -0.0053 -0.0099 0.0091 1354 HIS 89 CD2 -0.0164 -0.0099 0.0212 1355 HIS 89 HD2 -0.0178 -0.0048 0.0182 1356 HIS 89 CG -0.0106 -0.0149 0.0195 1357 HIS 89 NE2 -0.0204 -0.0123 0.0278 1358 HIS 89 HE2 -0.0250 -0.0098 0.0307 1359 HIS 89 ND1 -0.0109 -0.0204 0.0248 1360 HIS 89 HD1 -0.0074 -0.0248 0.0250 1361 HIS 89 CE1 -0.0168 -0.0187 0.0298 1362 HIS 89 HE1 -0.0188 -0.0219 0.0348 1363 HIS 89 C 0.0068 -0.0210 0.0061 1364 HIS 89 O 0.0089 -0.0206 0.0034 1365 HIS 90 N 0.0034 -0.0156 0.0009 1366 HIS 90 HN 0.0012 -0.0159 0.0038 1367 HIS 90 CA 0.0065 -0.0168 -0.0031 1368 HIS 90 HA 0.0056 -0.0185 -0.0017 1369 HIS 90 CB 0.0090 -0.0215 -0.0059 1370 HIS 90 HB1 0.0115 -0.0217 -0.0092 1371 HIS 90 HB2 0.0096 -0.0206 -0.0068 1372 HIS 90 CD2 0.0050 -0.0291 0.0005 1373 HIS 90 HD2 0.0032 -0.0271 0.0025 1374 HIS 90 CG 0.0077 -0.0271 -0.0034 1375 HIS 90 NE2 0.0046 -0.0345 0.0016 1376 HIS 90 HE2 0.0028 -0.0369 0.0043 1377 HIS 90 ND1 0.0091 -0.0315 -0.0047 1378 HIS 90 HD1 0.0113 -0.0316 -0.0077 1379 HIS 90 CE1 0.0071 -0.0358 -0.0016 1380 HIS 90 HE1 0.0076 -0.0399 -0.0018 1381 HIS 90 C 0.0081 -0.0117 -0.0059 1382 HIS 90 O 0.0110 -0.0122 -0.0097 1383 HIS 91 N 0.0088 -0.0079 -0.0061 1384 HIS 91 HN 0.0071 -0.0078 -0.0041 1385 HIS 91 CA 0.0105 -0.0038 -0.0072 1386 HIS 91 HA 0.0128 -0.0042 -0.0098 1387 HIS 91 CB 0.0101 -0.0003 -0.0060 1388 HIS 91 HB1 0.0115 0.0027 -0.0070 1389 HIS 91 HB2 0.0078 0.0002 -0.0033 1390 HIS 91 CD2 0.0095 -0.0018 -0.0056 1391 HIS 91 HD2 0.0074 -0.0011 -0.0031 1392 HIS 91 CG 0.0110 -0.0015 -0.0072 1393 HIS 91 NE2 0.0113 -0.0034 -0.0080 1394 HIS 91 HE2 0.0109 -0.0042 -0.0077 1395 HIS 91 ND1 0.0136 -0.0027 -0.0105 1396 HIS 91 HD1 0.0152 -0.0028 -0.0122 1397 HIS 91 CE1 0.0138 -0.0039 -0.0108 1398 HIS 91 HE1 0.0156 -0.0051 -0.0131 1399 HIS 91 C 0.0098 -0.0022 -0.0061 1400 HIS 91 O 0.0074 -0.0031 -0.0035 1401 TYR 92 N 0.0093 -0.0010 -0.0077 1402 TYR 92 HN 0.0117 -0.0015 -0.0078 1403 TYR 92 CA 0.0083 0.0014 -0.0055 1404 TYR 92 HA 0.0057 0.0017 -0.0056 1405 TYR 92 CB 0.0098 0.0018 -0.0048 1406 TYR 92 HB1 0.0095 0.0037 -0.0029 1407 TYR 92 HB2 0.0124 0.0012 -0.0049 1408 TYR 92 CG 0.0082 0.0006 -0.0063 1409 TYR 92 CD1 0.0092 -0.0017 -0.0084 1410 TYR 92 HD1 0.0111 -0.0027 -0.0091 1411 TYR 92 CE1 0.0077 -0.0028 -0.0098 1412 TYR 92 HE1 0.0084 -0.0046 -0.0115 1413 TYR 92 CZ 0.0052 -0.0016 -0.0090 1414 TYR 92 OH 0.0036 -0.0027 -0.0105 1415 TYR 92 HH 0.0019 -0.0016 -0.0097 1416 TYR 92 CD2 0.0059 0.0019 -0.0054 1417 TYR 92 HD2 0.0052 0.0037 -0.0038 1418 TYR 92 CE2 0.0044 0.0008 -0.0068 1419 TYR 92 HE2 0.0025 0.0018 -0.0062 1420 TYR 92 C 0.0093 0.0032 -0.0035 1421 TYR 92 O 0.0119 0.0030 -0.0032 1422 ILE 93 N 0.0081 0.0025 -0.0012 1423 ILE 93 HN 0.0074 0.0024 -0.0012 1424 ILE 93 CA 0.0083 0.0032 -0.0004 1425 ILE 93 HA 0.0089 0.0032 -0.0006 1426 ILE 93 CB 0.0072 0.0035 0.0001 1427 ILE 93 HB 0.0067 0.0036 0.0003 1428 ILE 93 CG2 0.0066 0.0028 -0.0006 1429 ILE 93 HG21 0.0057 0.0030 -0.0002 1430 ILE 93 HG22 0.0071 0.0027 -0.0008 1431 ILE 93 HG23 0.0063 0.0023 -0.0011 1432 ILE 93 CG1 0.0074 0.0042 0.0010 1433 ILE 93 HG11 0.0078 0.0041 0.0008 1434 ILE 93 HG12 0.0080 0.0046 0.0014 1435 ILE 93 CD 0.0063 0.0045 0.0016 1436 ILE 93 HD1 0.0059 0.0046 0.0018 1437 ILE 93 HD2 0.0065 0.0050 0.0022 1438 ILE 93 HD3 0.0056 0.0041 0.0012 1439 ILE 93 C 0.0090 0.0038 0.0002 1440 ILE 93 O 0.0087 0.0040 0.0004 1441 SER 94 N 0.0109 0.0046 0.0000 1442 SER 94 HN 0.0110 0.0044 -0.0002 1443 SER 94 CA 0.0121 0.0052 0.0007 1444 SER 94 HA 0.0119 0.0054 0.0008 1445 SER 94 CB 0.0136 0.0044 0.0000 1446 SER 94 HB1 0.0140 0.0044 0.0000 1447 SER 94 HB2 0.0133 0.0036 -0.0008 1448 SER 94 OG 0.0148 0.0048 0.0005 1449 SER 94 HG1 0.0152 0.0054 0.0011 1450 SER 94 C 0.0124 0.0063 0.0017 1451 SER 94 O 0.0125 0.0063 0.0018 1452 ALA 95 N 0.0082 0.0061 -0.0001 1453 ALA 95 HN 0.0081 0.0054 -0.0008 1454 ALA 95 CA 0.0083 0.0067 0.0003 1455 ALA 95 HA 0.0083 0.0074 0.0012 1456 ALA 95 CB 0.0080 0.0057 0.0007 1457 ALA 95 HB1 0.0080 0.0050 -0.0002 1458 ALA 95 HB2 0.0081 0.0061 0.0010 1459 ALA 95 HB3 0.0079 0.0051 0.0015 1460 ALA 95 C 0.0085 0.0076 -0.0009 1461 ALA 95 O 0.0085 0.0071 -0.0020 1462 ASP 96 N 0.0086 0.0097 -0.0040 1463 ASP 96 HN 0.0089 0.0103 -0.0028 1464 ASP 96 CA 0.0090 0.0108 -0.0052 1465 ASP 96 HA 0.0089 0.0106 -0.0068 1466 ASP 96 CB 0.0098 0.0129 -0.0047 1467 ASP 96 HB1 0.0101 0.0138 -0.0056 1468 ASP 96 HB2 0.0099 0.0132 -0.0031 1469 ASP 96 CG 0.0101 0.0137 -0.0052 1470 ASP 96 OD1 0.0107 0.0153 -0.0046 1471 ASP 96 OD2 0.0097 0.0126 -0.0062 1472 ASP 96 C 0.0088 0.0101 -0.0048 1473 ASP 96 O 0.0084 0.0090 -0.0034 1474 HIS 97 N 0.0046 0.0135 -0.0101 1475 HIS 97 HN 0.0043 0.0153 -0.0123 1476 HIS 97 CA 0.0042 0.0116 -0.0097 1477 HIS 97 HA 0.0036 0.0087 -0.0094 1478 HIS 97 CB 0.0034 0.0124 -0.0130 1479 HIS 97 HB1 0.0031 0.0108 -0.0126 1480 HIS 97 HB2 0.0040 0.0154 -0.0133 1481 HIS 97 CD2 0.0008 0.0079 -0.0178 1482 HIS 97 HD2 0.0005 0.0053 -0.0167 1483 HIS 97 CG 0.0020 0.0113 -0.0164 1484 HIS 97 NE2 -0.0001 0.0085 -0.0211 1485 HIS 97 HE2 -0.0010 0.0065 -0.0225 1486 HIS 97 ND1 0.0020 0.0140 -0.0188 1487 HIS 97 HD1 0.0027 0.0167 -0.0184 1488 HIS 97 CE1 0.0007 0.0122 -0.0215 1489 HIS 97 HE1 0.0002 0.0134 -0.0239 1490 HIS 97 C 0.0055 0.0126 -0.0063 1491 HIS 97 O 0.0054 0.0104 -0.0050 1492 HIS 98 N 0.0080 0.0127 -0.0077 1493 HIS 98 HN 0.0080 0.0139 -0.0082 1494 HIS 98 CA 0.0085 0.0141 -0.0053 1495 HIS 98 HA 0.0086 0.0122 -0.0039 1496 HIS 98 CB 0.0084 0.0160 -0.0066 1497 HIS 98 HB1 0.0083 0.0179 -0.0081 1498 HIS 98 HB2 0.0081 0.0145 -0.0080 1499 HIS 98 CD2 0.0092 0.0204 -0.0037 1500 HIS 98 HD2 0.0091 0.0224 -0.0050 1501 HIS 98 CG 0.0089 0.0174 -0.0042 1502 HIS 98 NE2 0.0096 0.0203 -0.0012 1503 HIS 98 HE2 0.0099 0.0221 -0.0003 1504 HIS 98 ND1 0.0091 0.0155 -0.0020 1505 HIS 98 HD1 0.0090 0.0132 -0.0018 1506 HIS 98 CE1 0.0095 0.0173 -0.0003 1507 HIS 98 HE1 0.0098 0.0165 0.0017 1508 HIS 98 C 0.0090 0.0161 -0.0033 1509 HIS 98 O 0.0089 0.0172 -0.0042 1510 GLY 99 N 0.0123 0.0156 -0.0009 1511 GLY 99 HN 0.0121 0.0146 0.0003 1512 GLY 99 CA 0.0133 0.0172 0.0006 1513 GLY 99 HA1 0.0139 0.0191 -0.0008 1514 GLY 99 HA2 0.0139 0.0175 0.0029 1515 GLY 99 C 0.0127 0.0156 0.0011 1516 GLY 99 O 0.0116 0.0131 0.0008 1517 HIS 100 N 0.0144 0.0146 0.0018 1518 HIS 100 HN 0.0152 0.0151 0.0019 1519 HIS 100 CA 0.0135 0.0138 0.0013 1520 HIS 100 HA 0.0127 0.0136 0.0021 1521 HIS 100 CB 0.0141 0.0140 0.0010 1522 HIS 100 HB1 0.0134 0.0134 0.0007 1523 HIS 100 HB2 0.0149 0.0142 0.0002 1524 HIS 100 CD2 0.0137 0.0149 0.0035 1525 HIS 100 HD2 0.0127 0.0144 0.0039 1526 HIS 100 CG 0.0144 0.0147 0.0022 1527 HIS 100 NE2 0.0144 0.0156 0.0042 1528 HIS 100 HE2 0.0141 0.0159 0.0051 1529 HIS 100 ND1 0.0155 0.0154 0.0021 1530 HIS 100 HD1 0.0162 0.0155 0.0013 1531 HIS 100 CE1 0.0155 0.0159 0.0033 1532 HIS 100 HE1 0.0162 0.0165 0.0035 1533 HIS 100 C 0.0131 0.0129 0.0000 1534 HIS 100 O 0.0139 0.0129 -0.0010 1535 VAL 101 N 0.0114 0.0099 0.0021 1536 VAL 101 HN 0.0109 0.0099 0.0030 1537 VAL 101 CA 0.0110 0.0088 0.0011 1538 VAL 101 HA 0.0114 0.0087 0.0004 1539 VAL 101 CB 0.0099 0.0079 0.0017 1540 VAL 101 HB 0.0095 0.0081 0.0026 1541 VAL 101 CG1 0.0093 0.0067 0.0009 1542 VAL 101 HG11 0.0093 0.0065 0.0005 1543 VAL 101 HG12 0.0096 0.0064 0.0000 1544 VAL 101 HG13 0.0084 0.0061 0.0014 1545 VAL 101 CG2 0.0097 0.0081 0.0022 1546 VAL 101 HG21 0.0101 0.0079 0.0014 1547 VAL 101 HG22 0.0101 0.0089 0.0029 1548 VAL 101 HG23 0.0089 0.0075 0.0027 1549 VAL 101 C 0.0113 0.0085 0.0004 1550 VAL 101 O 0.0113 0.0090 0.0009 1551 SER 102 N 0.0141 0.0072 0.0010 1552 SER 102 HN 0.0143 0.0071 0.0009 1553 SER 102 CA 0.0146 0.0058 -0.0006 1554 SER 102 HA 0.0138 0.0058 -0.0003 1555 SER 102 CB 0.0172 0.0060 -0.0014 1556 SER 102 HB1 0.0179 0.0073 -0.0004 1557 SER 102 HB2 0.0175 0.0051 -0.0024 1558 SER 102 OG 0.0183 0.0058 -0.0020 1559 SER 102 HG1 0.0188 0.0070 -0.0011 1560 SER 102 C 0.0135 0.0040 -0.0019 1561 SER 102 O 0.0117 0.0037 -0.0015 1562 THR 103 N 0.0154 0.0030 -0.0021 1563 THR 103 HN 0.0173 0.0029 -0.0022 1564 THR 103 CA 0.0145 0.0010 -0.0035 1565 THR 103 HA 0.0138 0.0016 -0.0030 1566 THR 103 CB 0.0121 -0.0006 -0.0046 1567 THR 103 HB 0.0102 0.0006 -0.0038 1568 THR 103 OG1 0.0111 -0.0025 -0.0059 1569 THR 103 HG1 0.0093 -0.0031 -0.0063 1570 THR 103 CG2 0.0132 -0.0018 -0.0054 1571 THR 103 HG21 0.0113 -0.0028 -0.0061 1572 THR 103 HG22 0.0139 -0.0004 -0.0044 1573 THR 103 HG23 0.0150 -0.0031 -0.0063 1574 THR 103 C 0.0173 -0.0005 -0.0045 1575 THR 103 O 0.0193 -0.0006 -0.0046 1576 LYS 104 N 0.0193 0.0014 -0.0059 1577 LYS 104 HN 0.0172 0.0011 -0.0057 1578 LYS 104 CA 0.0206 0.0011 -0.0081 1579 LYS 104 HA 0.0223 0.0011 -0.0091 1580 LYS 104 CB 0.0220 0.0015 -0.0069 1581 LYS 104 HB1 0.0235 0.0022 -0.0053 1582 LYS 104 HB2 0.0233 0.0013 -0.0086 1583 LYS 104 CG 0.0199 0.0016 -0.0055 1584 LYS 104 HG1 0.0187 0.0010 -0.0071 1585 LYS 104 HG2 0.0184 0.0017 -0.0040 1586 LYS 104 CD 0.0215 0.0022 -0.0037 1587 LYS 104 HD1 0.0225 0.0028 -0.0019 1588 LYS 104 HD2 0.0232 0.0022 -0.0051 1589 LYS 104 CE 0.0195 0.0022 -0.0026 1590 LYS 104 HE1 0.0184 0.0016 -0.0045 1591 LYS 104 HE2 0.0178 0.0023 -0.0012 1592 LYS 104 NZ 0.0210 0.0027 -0.0012 1593 LYS 104 HZ1 0.0198 0.0025 -0.0015 1594 LYS 104 HZ2 0.0230 0.0029 -0.0020 1595 LYS 104 HZ3 0.0211 0.0033 0.0010 1596 LYS 104 C 0.0186 0.0002 -0.0104 1597 LYS 104 O 0.0160 -0.0002 -0.0101 1598 GLU 105 N 0.0240 0.0038 -0.0129 1599 GLU 105 HN 0.0276 0.0058 -0.0140 1600 GLU 105 CA 0.0218 -0.0002 -0.0172 1601 GLU 105 HA 0.0181 -0.0021 -0.0159 1602 GLU 105 CB 0.0247 -0.0007 -0.0221 1603 GLU 105 HB1 0.0285 0.0013 -0.0236 1604 GLU 105 HB2 0.0249 0.0002 -0.0207 1605 GLU 105 CG 0.0223 -0.0049 -0.0267 1606 GLU 105 HG1 0.0184 -0.0069 -0.0253 1607 GLU 105 HG2 0.0223 -0.0058 -0.0286 1608 GLU 105 CD 0.0249 -0.0053 -0.0312 1609 GLU 105 OE1 0.0234 -0.0064 -0.0311 1610 GLU 105 OE2 0.0286 -0.0046 -0.0347 1611 GLU 105 C 0.0215 -0.0013 -0.0188 1612 GLU 105 O 0.0250 0.0010 -0.0193 1613 HIS 106 N 0.0201 -0.0043 -0.0200 1614 HIS 106 HN 0.0143 -0.0070 -0.0213 1615 HIS 106 CA 0.0179 -0.0052 -0.0204 1616 HIS 106 HA 0.0115 -0.0098 -0.0245 1617 HIS 106 CB 0.0267 -0.0055 -0.0260 1618 HIS 106 HB1 0.0238 -0.0066 -0.0264 1619 HIS 106 HB2 0.0338 -0.0010 -0.0224 1620 HIS 106 CD2 0.0392 -0.0097 -0.0409 1621 HIS 106 HD2 0.0466 -0.0056 -0.0382 1622 HIS 106 CG 0.0298 -0.0102 -0.0363 1623 HIS 106 NE2 0.0375 -0.0154 -0.0500 1624 HIS 106 HE2 0.0422 -0.0164 -0.0546 1625 HIS 106 ND1 0.0223 -0.0163 -0.0424 1626 HIS 106 HD1 0.0149 -0.0180 -0.0410 1627 HIS 106 CE1 0.0273 -0.0192 -0.0506 1628 HIS 106 HE1 0.0236 -0.0241 -0.0569 1629 HIS 106 C 0.0136 -0.0012 -0.0107 1630 HIS 106 O 0.0169 0.0042 -0.0032 1631 HIS 107 N 0.0098 0.0001 -0.0113 1632 HIS 107 HN 0.0081 0.0002 -0.0139 1633 HIS 107 CA 0.0071 0.0017 -0.0069 1634 HIS 107 HA 0.0074 0.0017 -0.0063 1635 HIS 107 CB 0.0018 0.0033 -0.0079 1636 HIS 107 HB1 0.0015 0.0032 -0.0092 1637 HIS 107 HB2 0.0002 0.0034 -0.0108 1638 HIS 107 CD2 -0.0025 0.0060 -0.0002 1639 HIS 107 HD2 -0.0018 0.0057 -0.0004 1640 HIS 107 CG -0.0011 0.0050 -0.0034 1641 HIS 107 NE2 -0.0049 0.0073 0.0034 1642 HIS 107 HE2 -0.0060 0.0082 0.0065 1643 HIS 107 ND1 -0.0027 0.0058 -0.0017 1644 HIS 107 HD1 -0.0022 0.0054 -0.0033 1645 HIS 107 CE1 -0.0049 0.0072 0.0024 1646 HIS 107 HE1 -0.0064 0.0081 0.0047 1647 HIS 107 C 0.0090 0.0018 -0.0021 1648 HIS 107 O 0.0105 0.0012 -0.0022 1649 ASP 108 N 0.0071 0.0034 -0.0032 1650 ASP 108 HN 0.0060 0.0037 -0.0028 1651 ASP 108 CA 0.0087 0.0038 -0.0000 1652 ASP 108 HA 0.0084 0.0038 -0.0002 1653 ASP 108 CB 0.0128 0.0030 0.0001 1654 ASP 108 HB1 0.0131 0.0031 0.0008 1655 ASP 108 HB2 0.0138 0.0022 -0.0026 1656 ASP 108 CG 0.0152 0.0030 0.0026 1657 ASP 108 OD1 0.0138 0.0038 0.0048 1658 ASP 108 OD2 0.0185 0.0023 0.0025 1659 ASP 108 C 0.0068 0.0049 0.0033 1660 ASP 108 O 0.0047 0.0053 0.0033 1661 HIS 109 N 0.0049 0.0039 0.0046 1662 HIS 109 HN 0.0071 0.0028 0.0054 1663 HIS 109 CA 0.0034 0.0046 0.0094 1664 HIS 109 HA -0.0001 0.0063 0.0082 1665 HIS 109 CB 0.0021 0.0052 0.0147 1666 HIS 109 HB1 0.0021 0.0052 0.0185 1667 HIS 109 HB2 0.0051 0.0038 0.0153 1668 HIS 109 CD2 -0.0046 0.0084 0.0141 1669 HIS 109 HD2 -0.0024 0.0074 0.0143 1670 HIS 109 CG -0.0031 0.0077 0.0142 1671 HIS 109 NE2 -0.0099 0.0110 0.0135 1672 HIS 109 HE2 -0.0120 0.0120 0.0133 1673 HIS 109 ND1 -0.0074 0.0098 0.0137 1674 HIS 109 HD1 -0.0075 0.0098 0.0135 1675 HIS 109 CE1 -0.0114 0.0117 0.0132 1676 HIS 109 HE1 -0.0153 0.0136 0.0127 1677 HIS 109 C 0.0071 0.0028 0.0106 1678 HIS 109 O 0.0056 0.0035 0.0129 1679 ASP 110 N 0.0080 0.0046 0.0044 1680 ASP 110 HN 0.0086 0.0043 0.0039 1681 ASP 110 CA 0.0087 0.0044 0.0045 1682 ASP 110 HA 0.0089 0.0047 0.0056 1683 ASP 110 CB 0.0102 0.0038 0.0038 1684 ASP 110 HB1 0.0106 0.0037 0.0038 1685 ASP 110 HB2 0.0101 0.0035 0.0027 1686 ASP 110 CG 0.0114 0.0037 0.0046 1687 ASP 110 OD1 0.0112 0.0041 0.0059 1688 ASP 110 OD2 0.0126 0.0031 0.0040 1689 ASP 110 C 0.0079 0.0045 0.0037 1690 ASP 110 O 0.0080 0.0045 0.0040 1691 THR 111 N 0.0080 0.0044 0.0043 1692 THR 111 HN 0.0076 0.0044 0.0037 1693 THR 111 CA 0.0069 0.0045 0.0027 1694 THR 111 HA 0.0077 0.0043 0.0033 1695 THR 111 CB 0.0071 0.0040 -0.0002 1696 THR 111 HB 0.0066 0.0040 -0.0011 1697 THR 111 OG1 0.0056 0.0042 -0.0013 1698 THR 111 HG1 0.0039 0.0046 -0.0012 1699 THR 111 CG2 0.0099 0.0034 -0.0008 1700 THR 111 HG21 0.0105 0.0033 0.0001 1701 THR 111 HG22 0.0101 0.0030 -0.0029 1702 THR 111 HG23 0.0112 0.0032 -0.0001 1703 THR 111 C 0.0041 0.0051 0.0033 1704 THR 111 O 0.0027 0.0053 0.0020 1705 THR 112 N 0.0001 0.0034 0.0055 1706 THR 112 HN 0.0009 0.0017 0.0079 1707 THR 112 CA -0.0035 0.0055 0.0066 1708 THR 112 HA -0.0038 0.0069 0.0039 1709 THR 112 CB -0.0070 0.0072 0.0079 1710 THR 112 HB -0.0069 0.0057 0.0108 1711 THR 112 OG1 -0.0072 0.0089 0.0047 1712 THR 112 HG1 -0.0049 0.0075 0.0044 1713 THR 112 CG2 -0.0108 0.0095 0.0087 1714 THR 112 HG21 -0.0109 0.0109 0.0059 1715 THR 112 HG22 -0.0133 0.0109 0.0094 1716 THR 112 HG23 -0.0112 0.0084 0.0115 1717 THR 112 C -0.0036 0.0038 0.0102 1718 THR 112 O -0.0027 0.0016 0.0133 1719 PHE 113 N -0.0079 0.0037 0.0027 1720 PHE 113 HN -0.0082 0.0047 0.0016 1721 PHE 113 CA -0.0072 0.0016 0.0051 1722 PHE 113 HA -0.0073 0.0006 0.0062 1723 PHE 113 CB -0.0039 0.0013 0.0052 1724 PHE 113 HB1 -0.0032 -0.0004 0.0070 1725 PHE 113 HB2 -0.0040 0.0021 0.0043 1726 PHE 113 CG -0.0013 0.0023 0.0039 1727 PHE 113 CD1 0.0006 0.0038 0.0021 1728 PHE 113 HD1 0.0003 0.0042 0.0017 1729 PHE 113 CE1 0.0029 0.0048 0.0009 1730 PHE 113 HE1 0.0044 0.0059 -0.0005 1731 PHE 113 CZ 0.0033 0.0043 0.0015 1732 PHE 113 HZ 0.0050 0.0050 0.0005 1733 PHE 113 CD2 -0.0009 0.0018 0.0045 1734 PHE 113 HD2 -0.0024 0.0007 0.0058 1735 PHE 113 CE2 0.0014 0.0028 0.0032 1736 PHE 113 HE2 0.0017 0.0024 0.0037 1737 PHE 113 C -0.0096 0.0009 0.0060 1738 PHE 113 O -0.0115 0.0022 0.0047 1739 GLU 114 N -0.0159 -0.0051 0.0037 1740 GLU 114 HN -0.0150 -0.0091 0.0041 1741 GLU 114 CA -0.0168 -0.0039 0.0041 1742 GLU 114 HA -0.0164 0.0005 0.0027 1743 GLU 114 CB -0.0219 -0.0052 0.0079 1744 GLU 114 HB1 -0.0225 -0.0044 0.0081 1745 GLU 114 HB2 -0.0221 -0.0098 0.0092 1746 GLU 114 CG -0.0261 -0.0016 0.0099 1747 GLU 114 HG1 -0.0260 -0.0028 0.0102 1748 GLU 114 HG2 -0.0257 0.0030 0.0085 1749 GLU 114 CD -0.0310 -0.0025 0.0136 1750 GLU 114 OE1 -0.0346 0.0010 0.0152 1751 GLU 114 OE2 -0.0313 -0.0065 0.0148 1752 GLU 114 C -0.0130 -0.0077 0.0024 1753 GLU 114 O -0.0107 -0.0120 0.0018 1754 GLU 115 N -0.0210 -0.0052 0.0006 1755 GLU 115 HN -0.0231 -0.0027 0.0002 1756 GLU 115 CA -0.0173 -0.0096 0.0013 1757 GLU 115 HA -0.0129 -0.0089 0.0006 1758 GLU 115 CB -0.0175 -0.0091 0.0012 1759 GLU 115 HB1 -0.0154 -0.0128 0.0019 1760 GLU 115 HB2 -0.0222 -0.0089 0.0017 1761 GLU 115 CG -0.0144 -0.0037 -0.0006 1762 GLU 115 HG1 -0.0163 0.0002 -0.0014 1763 GLU 115 HG2 -0.0097 -0.0041 -0.0010 1764 GLU 115 CD -0.0150 -0.0031 -0.0007 1765 GLU 115 OE1 -0.0136 -0.0074 0.0003 1766 GLU 115 OE2 -0.0165 0.0016 -0.0017 1767 GLU 115 C -0.0185 -0.0158 0.0031 1768 GLU 115 O -0.0234 -0.0173 0.0041 1769 ILE 116 N -0.0138 -0.0215 0.0011 1770 ILE 116 HN -0.0107 -0.0203 0.0026 1771 ILE 116 CA -0.0136 -0.0255 0.0031 1772 ILE 116 HA -0.0170 -0.0260 0.0013 1773 ILE 116 CB -0.0090 -0.0238 0.0053 1774 ILE 116 HB -0.0056 -0.0227 0.0069 1775 ILE 116 CG2 -0.0095 -0.0187 0.0025 1776 ILE 116 HG21 -0.0102 -0.0156 0.0006 1777 ILE 116 HG22 -0.0060 -0.0170 0.0039 1778 ILE 116 HG23 -0.0127 -0.0198 0.0010 1779 ILE 116 CG1 -0.0083 -0.0283 0.0080 1780 ILE 116 HG11 -0.0116 -0.0295 0.0064 1781 ILE 116 HG12 -0.0080 -0.0320 0.0099 1782 ILE 116 CD -0.0035 -0.0267 0.0103 1783 ILE 116 HD1 -0.0001 -0.0256 0.0119 1784 ILE 116 HD2 -0.0031 -0.0301 0.0122 1785 ILE 116 HD3 -0.0036 -0.0232 0.0085 1786 ILE 116 C -0.0138 -0.0308 0.0056 1787 ILE 116 O -0.0110 -0.0310 0.0075 1788 ILE 117 N -0.0259 -0.0495 0.0121 1789 ILE 117 HN -0.0302 -0.0513 0.0128 1790 ILE 117 CA -0.0280 -0.0546 0.0143 1791 ILE 117 HA -0.0258 -0.0503 0.0125 1792 ILE 117 CB -0.0392 -0.0569 0.0150 1793 ILE 117 HB -0.0420 -0.0603 0.0164 1794 ILE 117 CG2 -0.0411 -0.0639 0.0180 1795 ILE 117 HG21 -0.0494 -0.0651 0.0183 1796 ILE 117 HG22 -0.0377 -0.0706 0.0210 1797 ILE 117 HG23 -0.0381 -0.0611 0.0169 1798 ILE 117 CG1 -0.0454 -0.0480 0.0109 1799 ILE 117 HG11 -0.0407 -0.0428 0.0088 1800 ILE 117 HG12 -0.0519 -0.0498 0.0115 1801 ILE 117 CD -0.0497 -0.0436 0.0089 1802 ILE 117 HD1 -0.0436 -0.0411 0.0080 1803 ILE 117 HD2 -0.0546 -0.0486 0.0109 1804 ILE 117 HD3 -0.0544 -0.0376 0.0061 1805 ILE 117 C -0.0213 -0.0631 0.0182 1806 ILE 117 O -0.0202 -0.0681 0.0204 1807 ILE 118 N -0.0230 -0.0637 0.0066 1808 ILE 118 HN -0.0216 -0.0603 0.0068 1809 ILE 118 CA -0.0160 -0.1094 0.0106 1810 ILE 118 HA -0.0140 -0.0731 0.0097 1811 ILE 118 CB 0.0000 -0.0656 0.0135 1812 ILE 118 HB 0.0015 -0.0654 0.0139 1813 ILE 118 CG2 0.0108 -0.0740 0.0171 1814 ILE 118 HG21 0.0201 -0.0691 0.0196 1815 ILE 118 HG22 0.0111 -0.0840 0.0176 1816 ILE 118 HG23 0.0094 -0.0751 0.0167 1817 ILE 118 CG1 0.0010 -0.0510 0.0132 1818 ILE 118 HG11 0.0107 -0.0471 0.0159 1819 ILE 118 HG12 -0.0057 -0.0449 0.0109 1820 ILE 118 CD -0.0017 -0.0486 0.0123 1821 ILE 118 HD1 -0.0010 -0.0379 0.0120 1822 ILE 118 HD2 0.0053 -0.0540 0.0146 1823 ILE 118 HD3 -0.0114 -0.0521 0.0095 1824 ILE 118 C -0.0141 -0.0853 0.0101 1825 ILE 118 OT1 -0.0151 -0.0865 0.0099 1826 ILE 118 OT2 -0.0240 -0.0793 0.0069