1 ASN 3 N 0.0069 0.0003 0.0151 2 ASN 3 HN 0.0067 0.0003 0.0159 3 ASN 3 CA 0.0050 -0.0000 0.0135 4 ASN 3 HA 0.0057 0.0000 0.0121 5 ASN 3 CB 0.0038 -0.0003 0.0123 6 ASN 3 HB1 0.0023 -0.0005 0.0112 7 ASN 3 HB2 0.0032 -0.0003 0.0137 8 ASN 3 CG 0.0056 -0.0000 0.0108 9 ASN 3 OD1 0.0059 -0.0000 0.0087 10 ASN 3 ND2 0.0067 0.0002 0.0117 11 ASN 3 HD21 0.0079 0.0003 0.0107 12 ASN 3 HD22 0.0066 0.0002 0.0135 13 ASN 3 C 0.0031 -0.0003 0.0148 14 ASN 3 O 0.0031 -0.0002 0.0169 15 ARG 4 N 0.0030 0.0014 0.0120 16 ARG 4 HN 0.0032 -0.0012 0.0069 17 ARG 4 CA -0.0003 0.0003 0.0133 18 ARG 4 HA 0.0008 0.0037 0.0185 19 ARG 4 CB 0.0033 -0.0015 0.0062 20 ARG 4 HB1 0.0014 -0.0018 0.0077 21 ARG 4 HB2 0.0011 -0.0055 0.0009 22 ARG 4 CG 0.0122 0.0022 0.0036 23 ARG 4 HG1 0.0138 0.0004 -0.0014 24 ARG 4 HG2 0.0142 0.0020 0.0012 25 ARG 4 CD 0.0163 0.0080 0.0100 26 ARG 4 HD1 0.0149 0.0098 0.0149 27 ARG 4 HD2 0.0146 0.0082 0.0124 28 ARG 4 NE 0.0248 0.0107 0.0062 29 ARG 4 HE 0.0263 0.0085 0.0004 30 ARG 4 CZ 0.0304 0.0159 0.0098 31 ARG 4 NH1 0.0291 0.0192 0.0174 32 ARG 4 HH11 0.0237 0.0176 0.0203 33 ARG 4 HH12 0.0334 0.0228 0.0198 34 ARG 4 NH2 0.0376 0.0177 0.0057 35 ARG 4 HH21 0.0419 0.0216 0.0084 36 ARG 4 HH22 0.0387 0.0153 -0.0001 37 ARG 4 C -0.0091 -0.0043 0.0141 38 ARG 4 O -0.0129 -0.0049 0.0170 39 ALA 5 N -0.0035 -0.0020 0.0112 40 ALA 5 HN -0.0024 -0.0016 0.0106 41 ALA 5 CA -0.0048 -0.0021 0.0110 42 ALA 5 HA -0.0061 -0.0025 0.0115 43 ALA 5 CB -0.0052 -0.0015 0.0091 44 ALA 5 HB1 -0.0061 -0.0016 0.0089 45 ALA 5 HB2 -0.0058 -0.0013 0.0084 46 ALA 5 HB3 -0.0039 -0.0011 0.0085 47 ALA 5 C -0.0042 -0.0023 0.0119 48 ALA 5 O -0.0026 -0.0021 0.0121 49 PHE 6 N -0.0034 -0.0019 0.0097 50 PHE 6 HN -0.0051 -0.0014 0.0098 51 PHE 6 CA -0.0030 -0.0023 0.0103 52 PHE 6 HA -0.0012 -0.0027 0.0098 53 PHE 6 CB -0.0034 -0.0028 0.0130 54 PHE 6 HB1 -0.0036 -0.0029 0.0134 55 PHE 6 HB2 -0.0050 -0.0025 0.0137 56 PHE 6 CG -0.0014 -0.0038 0.0142 57 PHE 6 CD1 -0.0012 -0.0040 0.0147 58 PHE 6 HD1 -0.0026 -0.0034 0.0143 59 PHE 6 CE1 0.0007 -0.0049 0.0156 60 PHE 6 HE1 0.0009 -0.0051 0.0160 61 PHE 6 CZ 0.0026 -0.0057 0.0161 62 PHE 6 HZ 0.0041 -0.0064 0.0168 63 PHE 6 CD2 0.0004 -0.0046 0.0148 64 PHE 6 HD2 0.0003 -0.0045 0.0144 65 PHE 6 CE2 0.0024 -0.0055 0.0157 66 PHE 6 HE2 0.0038 -0.0061 0.0161 67 PHE 6 C -0.0043 -0.0015 0.0090 68 PHE 6 O -0.0062 -0.0006 0.0083 69 LYS 7 N -0.0044 0.0003 0.0094 70 LYS 7 HN -0.0041 -0.0007 0.0093 71 LYS 7 CA -0.0037 0.0012 0.0085 72 LYS 7 HA -0.0041 0.0022 0.0088 73 LYS 7 CB -0.0029 0.0016 0.0077 74 LYS 7 HB1 -0.0034 0.0023 0.0081 75 LYS 7 HB2 -0.0024 0.0023 0.0071 76 LYS 7 CG -0.0023 0.0004 0.0074 77 LYS 7 HG1 -0.0020 -0.0004 0.0072 78 LYS 7 HG2 -0.0028 -0.0001 0.0080 79 LYS 7 CD -0.0013 0.0008 0.0064 80 LYS 7 HD1 -0.0016 0.0014 0.0065 81 LYS 7 HD2 -0.0010 0.0015 0.0059 82 LYS 7 CE -0.0005 -0.0004 0.0058 83 LYS 7 HE1 0.0002 -0.0000 0.0050 84 LYS 7 HE2 -0.0003 -0.0011 0.0058 85 LYS 7 NZ -0.0008 -0.0013 0.0063 86 LYS 7 HZ1 -0.0008 -0.0008 0.0061 87 LYS 7 HZ2 -0.0016 -0.0015 0.0071 88 LYS 7 HZ3 -0.0003 -0.0023 0.0060 89 LYS 7 C -0.0030 0.0006 0.0081 90 LYS 7 O -0.0029 -0.0007 0.0082 91 SER 8 N -0.0025 0.0053 0.0003 92 SER 8 HN -0.0022 0.0069 0.0010 93 SER 8 CA -0.0009 0.0043 -0.0012 94 SER 8 HA -0.0011 0.0027 -0.0020 95 SER 8 CB -0.0010 0.0043 -0.0011 96 SER 8 HB1 -0.0026 0.0033 -0.0007 97 SER 8 HB2 0.0002 0.0034 -0.0023 98 SER 8 OG -0.0007 0.0064 -0.0002 99 SER 8 HG1 -0.0018 0.0071 0.0008 100 SER 8 C 0.0013 0.0056 -0.0018 101 SER 8 O 0.0015 0.0075 -0.0009 102 HIS 9 N -0.0025 0.0108 -0.0103 103 HIS 9 HN -0.0028 0.0099 -0.0128 104 HIS 9 CA 0.0000 0.0110 -0.0085 105 HIS 9 HA 0.0004 0.0102 -0.0102 106 HIS 9 CB 0.0036 0.0104 -0.0078 107 HIS 9 HB1 0.0055 0.0105 -0.0065 108 HIS 9 HB2 0.0033 0.0110 -0.0064 109 HIS 9 CD2 0.0055 0.0080 -0.0125 110 HIS 9 HD2 0.0050 0.0084 -0.0117 111 HIS 9 CG 0.0050 0.0087 -0.0110 112 HIS 9 NE2 0.0067 0.0064 -0.0155 113 HIS 9 HE2 0.0071 0.0056 -0.0174 114 HIS 9 ND1 0.0059 0.0077 -0.0129 115 HIS 9 HD1 0.0059 0.0079 -0.0124 116 HIS 9 CE1 0.0069 0.0063 -0.0157 117 HIS 9 HE1 0.0077 0.0052 -0.0178 118 HIS 9 C -0.0012 0.0125 -0.0055 119 HIS 9 O -0.0036 0.0130 -0.0057 120 HIS 10 N -0.0009 0.0249 0.0034 121 HIS 10 HN 0.0002 0.0146 -0.0007 122 HIS 10 CA -0.0056 0.0201 0.0073 123 HIS 10 HA -0.0093 0.0314 0.0145 124 HIS 10 CB -0.0163 0.0023 0.0140 125 HIS 10 HB1 -0.0202 -0.0007 0.0175 126 HIS 10 HB2 -0.0122 -0.0097 0.0062 127 HIS 10 CD2 -0.0319 -0.0072 0.0287 128 HIS 10 HD2 -0.0279 -0.0175 0.0213 129 HIS 10 CG -0.0275 0.0032 0.0267 130 HIS 10 NE2 -0.0437 -0.0027 0.0429 131 HIS 10 HE2 -0.0497 -0.0083 0.0480 132 HIS 10 ND1 -0.0361 0.0139 0.0392 133 HIS 10 HD1 -0.0353 0.0227 0.0408 134 HIS 10 CE1 -0.0456 0.0100 0.0487 135 HIS 10 HE1 -0.0543 0.0160 0.0599 136 HIS 10 C 0.0049 0.0157 -0.0056 137 HIS 10 O 0.0023 0.0088 -0.0047 138 GLY 11 N -0.0027 0.0101 -0.0012 139 GLY 11 HN -0.0031 0.0094 -0.0005 140 GLY 11 CA -0.0035 0.0103 -0.0004 141 GLY 11 HA1 -0.0030 0.0110 -0.0013 142 GLY 11 HA2 -0.0035 0.0087 0.0003 143 GLY 11 C -0.0051 0.0116 0.0010 144 GLY 11 O -0.0058 0.0118 0.0018 145 HIS 12 N -0.0060 0.0101 -0.0013 146 HIS 12 HN -0.0060 0.0108 -0.0025 147 HIS 12 CA -0.0050 0.0112 0.0002 148 HIS 12 HA -0.0048 0.0109 0.0012 149 HIS 12 CB -0.0043 0.0132 -0.0005 150 HIS 12 HB1 -0.0036 0.0139 0.0006 151 HIS 12 HB2 -0.0045 0.0134 -0.0017 152 HIS 12 CD2 -0.0032 0.0155 -0.0008 153 HIS 12 HD2 -0.0025 0.0165 -0.0001 154 HIS 12 CG -0.0041 0.0139 -0.0011 155 HIS 12 NE2 -0.0034 0.0155 -0.0015 156 HIS 12 HE2 -0.0029 0.0165 -0.0015 157 HIS 12 ND1 -0.0048 0.0130 -0.0020 158 HIS 12 HD1 -0.0055 0.0119 -0.0025 159 HIS 12 CE1 -0.0044 0.0140 -0.0022 160 HIS 12 HE1 -0.0047 0.0137 -0.0029 161 HIS 12 C -0.0049 0.0108 0.0012 162 HIS 12 O -0.0054 0.0103 0.0004 163 PHE 13 N -0.0102 0.0094 0.0029 164 PHE 13 HN -0.0100 0.0105 0.0034 165 PHE 13 CA -0.0113 0.0085 0.0037 166 PHE 13 HA -0.0116 0.0074 0.0033 167 PHE 13 CB -0.0121 0.0091 0.0051 168 PHE 13 HB1 -0.0130 0.0083 0.0057 169 PHE 13 HB2 -0.0120 0.0102 0.0056 170 PHE 13 CG -0.0119 0.0094 0.0050 171 PHE 13 CD1 -0.0121 0.0082 0.0044 172 PHE 13 HD1 -0.0124 0.0071 0.0041 173 PHE 13 CE1 -0.0118 0.0084 0.0043 174 PHE 13 HE1 -0.0119 0.0075 0.0039 175 PHE 13 CZ -0.0115 0.0099 0.0048 176 PHE 13 HZ -0.0113 0.0101 0.0047 177 PHE 13 CD2 -0.0115 0.0108 0.0055 178 PHE 13 HD2 -0.0114 0.0117 0.0059 179 PHE 13 CE2 -0.0113 0.0111 0.0054 180 PHE 13 HE2 -0.0110 0.0122 0.0057 181 PHE 13 C -0.0115 0.0084 0.0038 182 PHE 13 O -0.0109 0.0094 0.0038 183 LEU 14 N -0.0057 0.0042 0.0024 184 LEU 14 HN -0.0054 0.0029 0.0023 185 LEU 14 CA -0.0071 0.0036 0.0037 186 LEU 14 HA -0.0068 0.0046 0.0033 187 LEU 14 CB -0.0069 0.0008 0.0040 188 LEU 14 HB1 -0.0080 0.0004 0.0050 189 LEU 14 HB2 -0.0073 -0.0003 0.0045 190 LEU 14 CG -0.0049 -0.0003 0.0023 191 LEU 14 HG -0.0039 -0.0002 0.0014 192 LEU 14 CD1 -0.0050 -0.0031 0.0027 193 LEU 14 HD11 -0.0059 -0.0034 0.0036 194 LEU 14 HD12 -0.0035 -0.0039 0.0015 195 LEU 14 HD13 -0.0054 -0.0042 0.0033 196 LEU 14 CD2 -0.0042 0.0012 0.0015 197 LEU 14 HD21 -0.0040 0.0032 0.0010 198 LEU 14 HD22 -0.0028 0.0003 0.0003 199 LEU 14 HD23 -0.0052 0.0012 0.0024 200 LEU 14 C -0.0091 0.0046 0.0054 201 LEU 14 O -0.0096 0.0042 0.0060 202 SER 15 N -0.0108 0.0046 -0.0001 203 SER 15 HN -0.0099 0.0044 -0.0004 204 SER 15 CA -0.0124 0.0057 0.0007 205 SER 15 HA -0.0136 0.0054 0.0009 206 SER 15 CB -0.0119 0.0079 0.0011 207 SER 15 HB1 -0.0131 0.0087 0.0017 208 SER 15 HB2 -0.0106 0.0083 0.0009 209 SER 15 OG -0.0116 0.0085 0.0012 210 SER 15 HG1 -0.0111 0.0075 0.0008 211 SER 15 C -0.0133 0.0052 0.0007 212 SER 15 O -0.0123 0.0046 0.0003 213 ALA 16 N -0.0103 0.0006 -0.0047 214 ALA 16 HN -0.0104 0.0015 -0.0051 215 ALA 16 CA -0.0135 -0.0005 -0.0033 216 ALA 16 HA -0.0131 -0.0017 -0.0029 217 ALA 16 CB -0.0145 -0.0030 -0.0019 218 ALA 16 HB1 -0.0124 -0.0050 -0.0015 219 ALA 16 HB2 -0.0151 -0.0018 -0.0023 220 ALA 16 HB3 -0.0169 -0.0040 -0.0007 221 ALA 16 C -0.0163 0.0023 -0.0039 222 ALA 16 O -0.0169 0.0044 -0.0047 223 GLU 17 N -0.0255 0.0118 -0.0073 224 GLU 17 HN -0.0239 0.0074 -0.0069 225 GLU 17 CA -0.0287 0.0141 -0.0081 226 GLU 17 HA -0.0318 0.0178 -0.0089 227 GLU 17 CB -0.0244 0.0164 -0.0069 228 GLU 17 HB1 -0.0269 0.0164 -0.0076 229 GLU 17 HB2 -0.0205 0.0130 -0.0060 230 GLU 17 CG -0.0219 0.0232 -0.0062 231 GLU 17 HG1 -0.0191 0.0236 -0.0054 232 GLU 17 HG2 -0.0256 0.0267 -0.0071 233 GLU 17 CD -0.0179 0.0247 -0.0051 234 GLU 17 OE1 -0.0131 0.0278 -0.0037 235 GLU 17 OE2 -0.0191 0.0221 -0.0054 236 GLU 17 C -0.0324 0.0088 -0.0092 237 GLU 17 O -0.0300 0.0038 -0.0086 238 GLY 18 N -0.0378 -0.0008 -0.0377 239 GLY 18 HN -0.0353 0.0035 -0.0453 240 GLY 18 CA -0.0469 -0.0069 -0.0360 241 GLY 18 HA1 -0.0535 -0.0111 -0.0354 242 GLY 18 HA2 -0.0487 -0.0052 -0.0434 243 GLY 18 C -0.0450 -0.0097 -0.0252 244 GLY 18 O -0.0395 -0.0065 -0.0248 245 GLU 19 N -0.0401 -0.0013 -0.0276 246 GLU 19 HN -0.0433 -0.0042 -0.0275 247 GLU 19 CA -0.0395 -0.0068 -0.0176 248 GLU 19 HA -0.0376 -0.0042 -0.0192 249 GLU 19 CB -0.0502 -0.0173 -0.0153 250 GLU 19 HB1 -0.0496 -0.0215 -0.0073 251 GLU 19 HB2 -0.0523 -0.0202 -0.0134 252 GLU 19 CG -0.0594 -0.0191 -0.0257 253 GLU 19 HG1 -0.0608 -0.0154 -0.0340 254 GLU 19 HG2 -0.0577 -0.0167 -0.0274 255 GLU 19 CD -0.0697 -0.0296 -0.0229 256 GLU 19 OE1 -0.0694 -0.0355 -0.0124 257 GLU 19 OE2 -0.0780 -0.0318 -0.0312 258 GLU 19 C -0.0312 -0.0065 -0.0059 259 GLU 19 O -0.0309 -0.0119 0.0037 260 ALA 20 N -0.0249 -0.0013 -0.0057 261 ALA 20 HN -0.0252 0.0014 -0.0068 262 ALA 20 CA -0.0208 -0.0026 -0.0055 263 ALA 20 HA -0.0205 -0.0056 -0.0043 264 ALA 20 CB -0.0199 -0.0019 -0.0058 265 ALA 20 HB1 -0.0169 -0.0031 -0.0055 266 ALA 20 HB2 -0.0222 -0.0034 -0.0050 267 ALA 20 HB3 -0.0200 0.0011 -0.0070 268 ALA 20 C -0.0176 -0.0007 -0.0064 269 ALA 20 O -0.0184 0.0019 -0.0075 270 VAL 21 N -0.0129 -0.0014 -0.0012 271 VAL 21 HN -0.0125 -0.0026 -0.0011 272 VAL 21 CA -0.0108 -0.0011 -0.0022 273 VAL 21 HA -0.0114 0.0003 -0.0024 274 VAL 21 CB -0.0098 -0.0038 -0.0018 275 VAL 21 HB -0.0089 -0.0052 -0.0018 276 VAL 21 CG1 -0.0077 -0.0034 -0.0028 277 VAL 21 HG11 -0.0061 -0.0025 -0.0037 278 VAL 21 HG12 -0.0086 -0.0021 -0.0028 279 VAL 21 HG13 -0.0070 -0.0054 -0.0025 280 VAL 21 CG2 -0.0120 -0.0051 -0.0005 281 VAL 21 HG21 -0.0113 -0.0070 -0.0003 282 VAL 21 HG22 -0.0130 -0.0037 -0.0005 283 VAL 21 HG23 -0.0134 -0.0056 0.0002 284 VAL 21 C -0.0087 -0.0000 -0.0034 285 VAL 21 O -0.0081 -0.0009 -0.0034 286 LYS 22 N -0.0101 0.0073 -0.0034 287 LYS 22 HN -0.0115 0.0081 -0.0027 288 LYS 22 CA -0.0064 0.0094 -0.0049 289 LYS 22 HA -0.0047 0.0076 -0.0059 290 LYS 22 CB -0.0069 0.0139 -0.0041 291 LYS 22 HB1 -0.0087 0.0134 -0.0033 292 LYS 22 HB2 -0.0040 0.0153 -0.0053 293 LYS 22 CG -0.0088 0.0168 -0.0029 294 LYS 22 HG1 -0.0066 0.0185 -0.0037 295 LYS 22 HG2 -0.0107 0.0149 -0.0022 296 LYS 22 CD -0.0115 0.0200 -0.0013 297 LYS 22 HD1 -0.0130 0.0215 -0.0004 298 LYS 22 HD2 -0.0137 0.0182 -0.0004 299 LYS 22 CE -0.0094 0.0234 -0.0018 300 LYS 22 HE1 -0.0082 0.0220 -0.0025 301 LYS 22 HE2 -0.0070 0.0249 -0.0027 302 LYS 22 NZ -0.0120 0.0267 -0.0002 303 LYS 22 HZ1 -0.0108 0.0294 -0.0004 304 LYS 22 HZ2 -0.0144 0.0256 0.0008 305 LYS 22 HZ3 -0.0134 0.0276 0.0006 306 LYS 22 C -0.0042 0.0096 -0.0059 307 LYS 22 O -0.0058 0.0093 -0.0052 308 THR 23 N -0.0057 0.0120 -0.0033 309 THR 23 HN -0.0038 0.0119 -0.0042 310 THR 23 CA -0.0046 0.0128 -0.0034 311 THR 23 HA -0.0065 0.0117 -0.0031 312 THR 23 CB -0.0014 0.0117 -0.0055 313 THR 23 HB 0.0007 0.0129 -0.0058 314 THR 23 OG1 -0.0018 0.0084 -0.0072 315 THR 23 HG1 0.0004 0.0080 -0.0085 316 THR 23 CG2 -0.0003 0.0125 -0.0055 317 THR 23 HG21 0.0019 0.0115 -0.0072 318 THR 23 HG22 0.0005 0.0151 -0.0044 319 THR 23 HG23 -0.0024 0.0115 -0.0051 320 THR 23 C -0.0040 0.0164 -0.0016 321 THR 23 O -0.0027 0.0182 -0.0011 322 HIS 24 N -0.0098 0.0171 0.0008 323 HIS 24 HN -0.0096 0.0161 0.0008 324 HIS 24 CA -0.0099 0.0187 0.0008 325 HIS 24 HA -0.0098 0.0198 0.0005 326 HIS 24 CB -0.0112 0.0190 0.0020 327 HIS 24 HB1 -0.0114 0.0179 0.0023 328 HIS 24 HB2 -0.0119 0.0190 0.0026 329 HIS 24 CD2 -0.0123 0.0208 0.0028 330 HIS 24 HD2 -0.0128 0.0200 0.0034 331 HIS 24 CG -0.0115 0.0205 0.0021 332 HIS 24 NE2 -0.0123 0.0225 0.0026 333 HIS 24 HE2 -0.0128 0.0232 0.0031 334 HIS 24 ND1 -0.0111 0.0220 0.0015 335 HIS 24 HD1 -0.0105 0.0222 0.0010 336 HIS 24 CE1 -0.0116 0.0232 0.0019 337 HIS 24 HE1 -0.0114 0.0245 0.0016 338 HIS 24 C -0.0090 0.0188 -0.0001 339 HIS 24 O -0.0087 0.0176 -0.0003 340 HIS 25 N -0.0106 0.0239 -0.0012 341 HIS 25 HN -0.0094 0.0253 -0.0007 342 HIS 25 CA -0.0133 0.0204 -0.0023 343 HIS 25 HA -0.0154 0.0205 -0.0040 344 HIS 25 CB -0.0145 0.0207 -0.0033 345 HIS 25 HB1 -0.0158 0.0235 -0.0051 346 HIS 25 HB2 -0.0165 0.0179 -0.0040 347 HIS 25 CD2 -0.0107 0.0183 0.0004 348 HIS 25 HD2 -0.0115 0.0150 0.0008 349 HIS 25 CG -0.0117 0.0211 -0.0012 350 HIS 25 NE2 -0.0081 0.0205 0.0018 351 HIS 25 HE2 -0.0067 0.0193 0.0033 352 HIS 25 ND1 -0.0099 0.0251 -0.0010 353 HIS 25 HD1 -0.0102 0.0277 -0.0020 354 HIS 25 CE1 -0.0077 0.0245 0.0009 355 HIS 25 HE1 -0.0058 0.0270 0.0016 356 HIS 25 C -0.0123 0.0162 -0.0002 357 HIS 25 O -0.0145 0.0131 -0.0010 358 GLY 26 N -0.0198 0.0151 0.0017 359 GLY 26 HN -0.0162 0.0166 0.0005 360 GLY 26 CA -0.0178 0.0115 0.0030 361 GLY 26 HA1 -0.0202 0.0136 0.0025 362 GLY 26 HA2 -0.0125 0.0115 0.0022 363 GLY 26 C -0.0195 0.0049 0.0062 364 GLY 26 O -0.0203 0.0023 0.0076 365 HIS 27 N -0.0213 0.0027 0.0085 366 HIS 27 HN -0.0207 0.0077 0.0058 367 HIS 27 CA -0.0221 -0.0020 0.0112 368 HIS 27 HA -0.0242 0.0021 0.0119 369 HIS 27 CB -0.0255 -0.0079 0.0175 370 HIS 27 HB1 -0.0259 -0.0109 0.0192 371 HIS 27 HB2 -0.0236 -0.0123 0.0172 372 HIS 27 CD2 -0.0340 -0.0042 0.0256 373 HIS 27 HD2 -0.0326 -0.0078 0.0255 374 HIS 27 CG -0.0313 -0.0036 0.0223 375 HIS 27 NE2 -0.0392 0.0012 0.0292 376 HIS 27 HE2 -0.0422 0.0026 0.0320 377 HIS 27 ND1 -0.0347 0.0019 0.0239 378 HIS 27 HD1 -0.0338 0.0034 0.0222 379 HIS 27 CE1 -0.0394 0.0046 0.0280 380 HIS 27 HE1 -0.0430 0.0093 0.0302 381 HIS 27 C -0.0162 -0.0059 0.0063 382 HIS 27 O -0.0126 -0.0089 0.0034 383 HIS 28 N -0.0189 -0.0071 -0.0077 384 HIS 28 HN -0.0202 -0.0050 -0.0062 385 HIS 28 CA -0.0119 -0.0106 -0.0143 386 HIS 28 HA -0.0096 -0.0098 -0.0158 387 HIS 28 CB -0.0124 -0.0212 -0.0166 388 HIS 28 HB1 -0.0155 -0.0248 -0.0151 389 HIS 28 HB2 -0.0068 -0.0231 -0.0216 390 HIS 28 CD2 -0.0224 -0.0317 -0.0113 391 HIS 28 HD2 -0.0259 -0.0352 -0.0095 392 HIS 28 CG -0.0163 -0.0251 -0.0145 393 HIS 28 NE2 -0.0240 -0.0339 -0.0106 394 HIS 28 HE2 -0.0282 -0.0385 -0.0085 395 HIS 28 ND1 -0.0140 -0.0232 -0.0158 396 HIS 28 HD1 -0.0096 -0.0187 -0.0182 397 HIS 28 CE1 -0.0189 -0.0285 -0.0134 398 HIS 28 HE1 -0.0185 -0.0281 -0.0135 399 HIS 28 C -0.0056 -0.0053 -0.0179 400 HIS 28 O 0.0009 -0.0053 -0.0231 401 ASP 29 N -0.0098 -0.0021 -0.0057 402 ASP 29 HN -0.0130 -0.0009 -0.0064 403 ASP 29 CA -0.0061 0.0015 -0.0044 404 ASP 29 HA -0.0032 0.0002 -0.0038 405 ASP 29 CB -0.0080 0.0064 -0.0043 406 ASP 29 HB1 -0.0053 0.0093 -0.0032 407 ASP 29 HB2 -0.0113 0.0078 -0.0049 408 ASP 29 CG -0.0094 0.0057 -0.0047 409 ASP 29 OD1 -0.0121 0.0090 -0.0050 410 ASP 29 OD2 -0.0077 0.0020 -0.0047 411 ASP 29 C -0.0041 0.0022 -0.0038 412 ASP 29 O -0.0067 0.0022 -0.0044 413 HIS 30 N -0.0089 -0.0038 -0.0048 414 HIS 30 HN -0.0099 -0.0035 -0.0048 415 HIS 30 CA -0.0032 -0.0036 -0.0020 416 HIS 30 HA -0.0018 -0.0051 -0.0036 417 HIS 30 CB 0.0016 -0.0052 -0.0023 418 HIS 30 HB1 0.0060 -0.0052 -0.0003 419 HIS 30 HB2 0.0004 -0.0036 -0.0005 420 HIS 30 CD2 0.0011 -0.0108 -0.0102 421 HIS 30 HD2 -0.0005 -0.0095 -0.0090 422 HIS 30 CG 0.0022 -0.0092 -0.0076 423 HIS 30 NE2 0.0025 -0.0145 -0.0148 424 HIS 30 HE2 0.0020 -0.0165 -0.0177 425 HIS 30 ND1 0.0043 -0.0120 -0.0105 426 HIS 30 HD1 0.0055 -0.0116 -0.0095 427 HIS 30 CE1 0.0044 -0.0151 -0.0148 428 HIS 30 HE1 0.0057 -0.0178 -0.0180 429 HIS 30 C -0.0036 0.0005 0.0034 430 HIS 30 O -0.0065 0.0030 0.0057 431 HIS 31 N -0.0058 0.0008 0.0014 432 HIS 31 HN -0.0051 0.0013 0.0011 433 HIS 31 CA -0.0061 0.0013 0.0030 434 HIS 31 HA -0.0072 0.0005 0.0036 435 HIS 31 CB -0.0055 0.0023 0.0042 436 HIS 31 HB1 -0.0056 0.0028 0.0054 437 HIS 31 HB2 -0.0045 0.0030 0.0035 438 HIS 31 CD2 -0.0060 0.0016 0.0037 439 HIS 31 HD2 -0.0053 0.0017 0.0025 440 HIS 31 CG -0.0063 0.0018 0.0045 441 HIS 31 NE2 -0.0069 0.0013 0.0046 442 HIS 31 HE2 -0.0071 0.0010 0.0043 443 HIS 31 ND1 -0.0073 0.0016 0.0060 444 HIS 31 HD1 -0.0076 0.0017 0.0069 445 HIS 31 CE1 -0.0076 0.0013 0.0060 446 HIS 31 HE1 -0.0084 0.0011 0.0070 447 HIS 31 C -0.0056 0.0018 0.0032 448 HIS 31 O -0.0046 0.0023 0.0021 449 THR 32 N -0.0085 -0.0050 0.0021 450 THR 32 HN -0.0080 -0.0053 0.0025 451 THR 32 CA -0.0090 -0.0061 0.0027 452 THR 32 HA -0.0100 -0.0059 0.0022 453 THR 32 CB -0.0093 -0.0074 0.0035 454 THR 32 HB -0.0083 -0.0076 0.0040 455 THR 32 OG1 -0.0104 -0.0075 0.0031 456 THR 32 HG1 -0.0103 -0.0066 0.0025 457 THR 32 CG2 -0.0099 -0.0085 0.0040 458 THR 32 HG21 -0.0101 -0.0095 0.0045 459 THR 32 HG22 -0.0091 -0.0086 0.0043 460 THR 32 HG23 -0.0109 -0.0083 0.0035 461 THR 32 C -0.0079 -0.0061 0.0031 462 THR 32 O -0.0066 -0.0061 0.0036 463 HIS 33 N -0.0058 -0.0079 0.0047 464 HIS 33 HN -0.0066 -0.0084 0.0028 465 HIS 33 CA -0.0038 -0.0058 0.0058 466 HIS 33 HA -0.0030 -0.0052 0.0075 467 HIS 33 CB -0.0025 -0.0038 0.0032 468 HIS 33 HB1 -0.0010 -0.0023 0.0041 469 HIS 33 HB2 -0.0033 -0.0043 0.0014 470 HIS 33 CD2 -0.0025 -0.0036 0.0023 471 HIS 33 HD2 -0.0033 -0.0049 0.0041 472 HIS 33 CG -0.0020 -0.0030 0.0017 473 HIS 33 NE2 -0.0018 -0.0024 0.0001 474 HIS 33 HE2 -0.0020 -0.0025 -0.0002 475 HIS 33 ND1 -0.0010 -0.0013 -0.0008 476 HIS 33 HD1 -0.0005 -0.0005 -0.0018 477 HIS 33 CE1 -0.0009 -0.0010 -0.0017 478 HIS 33 HE1 -0.0002 0.0001 -0.0037 479 HIS 33 C -0.0042 -0.0065 0.0073 480 HIS 33 O -0.0053 -0.0075 0.0059 481 PHE 34 N -0.0031 -0.0053 0.0076 482 PHE 34 HN -0.0027 -0.0052 0.0075 483 PHE 34 CA -0.0032 -0.0052 0.0090 484 PHE 34 HA -0.0039 -0.0053 0.0091 485 PHE 34 CB -0.0037 -0.0052 0.0102 486 PHE 34 HB1 -0.0036 -0.0051 0.0113 487 PHE 34 HB2 -0.0030 -0.0050 0.0101 488 PHE 34 CG -0.0052 -0.0055 0.0099 489 PHE 34 CD1 -0.0064 -0.0057 0.0103 490 PHE 34 HD1 -0.0061 -0.0056 0.0107 491 PHE 34 CE1 -0.0078 -0.0061 0.0101 492 PHE 34 HE1 -0.0087 -0.0062 0.0104 493 PHE 34 CZ -0.0081 -0.0062 0.0096 494 PHE 34 HZ -0.0093 -0.0064 0.0095 495 PHE 34 CD2 -0.0056 -0.0057 0.0094 496 PHE 34 HD2 -0.0048 -0.0055 0.0091 497 PHE 34 CE2 -0.0070 -0.0060 0.0092 498 PHE 34 HE2 -0.0073 -0.0061 0.0088 499 PHE 34 C -0.0017 -0.0048 0.0095 500 PHE 34 O -0.0006 -0.0046 0.0094 501 HIS 35 N -0.0005 -0.0025 0.0113 502 HIS 35 HN -0.0017 -0.0045 0.0105 503 HIS 35 CA 0.0017 0.0003 0.0104 504 HIS 35 HA 0.0029 0.0023 0.0110 505 HIS 35 CB 0.0026 -0.0000 0.0063 506 HIS 35 HB1 0.0041 0.0020 0.0056 507 HIS 35 HB2 0.0013 -0.0022 0.0055 508 HIS 35 CD2 0.0017 -0.0028 0.0025 509 HIS 35 HD2 -0.0001 -0.0053 0.0028 510 HIS 35 CG 0.0031 -0.0003 0.0039 511 HIS 35 NE2 0.0029 -0.0019 0.0003 512 HIS 35 HE2 0.0023 -0.0033 -0.0010 513 HIS 35 ND1 0.0052 0.0023 0.0025 514 HIS 35 HD1 0.0066 0.0045 0.0029 515 HIS 35 CE1 0.0049 0.0011 0.0004 516 HIS 35 HE1 0.0064 0.0026 -0.0011 517 HIS 35 C 0.0016 0.0011 0.0128 518 HIS 35 O 0.0003 -0.0008 0.0129 519 VAL 36 N 0.0011 0.0116 0.0165 520 VAL 36 HN 0.0002 0.0139 0.0181 521 VAL 36 CA 0.0009 0.0114 0.0148 522 VAL 36 HA 0.0023 0.0086 0.0146 523 VAL 36 CB 0.0002 0.0137 0.0173 524 VAL 36 HB -0.0012 0.0165 0.0176 525 VAL 36 CG1 -0.0000 0.0135 0.0154 526 VAL 36 HG11 -0.0011 0.0148 0.0125 527 VAL 36 HG12 0.0013 0.0107 0.0148 528 VAL 36 HG13 -0.0005 0.0150 0.0174 529 VAL 36 CG2 0.0015 0.0122 0.0215 530 VAL 36 HG21 0.0028 0.0094 0.0213 531 VAL 36 HG22 0.0017 0.0123 0.0230 532 VAL 36 HG23 0.0009 0.0139 0.0234 533 VAL 36 C -0.0003 0.0126 0.0106 534 VAL 36 O -0.0019 0.0156 0.0100 535 GLU 37 N -0.0033 0.0098 0.0095 536 GLU 37 HN -0.0017 0.0064 0.0102 537 GLU 37 CA -0.0042 0.0113 0.0035 538 GLU 37 HA -0.0059 0.0149 0.0031 539 GLU 37 CB -0.0024 0.0071 0.0000 540 GLU 37 HB1 -0.0006 0.0034 0.0000 541 GLU 37 HB2 -0.0019 0.0064 0.0023 542 GLU 37 CG -0.0033 0.0087 -0.0062 543 GLU 37 HG1 -0.0051 0.0125 -0.0062 544 GLU 37 HG2 -0.0035 0.0090 -0.0088 545 GLU 37 CD -0.0016 0.0048 -0.0090 546 GLU 37 OE1 0.0004 0.0005 -0.0106 547 GLU 37 OE2 -0.0020 0.0058 -0.0092 548 GLU 37 C -0.0047 0.0121 0.0013 549 GLU 37 O -0.0032 0.0090 0.0024 550 ASN 38 N -0.0130 0.0309 -0.0075 551 ASN 38 HN -0.0177 0.0412 -0.0125 552 ASN 38 CA -0.0139 0.0273 -0.0118 553 ASN 38 HA -0.0078 0.0211 -0.0011 554 ASN 38 CB -0.0188 0.0451 -0.0127 555 ASN 38 HB1 -0.0148 0.0513 0.0008 556 ASN 38 HB2 -0.0203 0.0421 -0.0181 557 ASN 38 CG -0.0268 0.0585 -0.0235 558 ASN 38 OD1 -0.0325 0.0553 -0.0389 559 ASN 38 ND2 -0.0274 0.0745 -0.0151 560 ASN 38 HD21 -0.0327 0.0833 -0.0224 561 ASN 38 HD22 -0.0229 0.0773 -0.0026 562 ASN 38 C -0.0169 0.0136 -0.0274 563 ASN 38 O -0.0216 0.0120 -0.0396 564 HIS 39 N -0.0139 0.0104 -0.0126 565 HIS 39 HN -0.0133 0.0110 -0.0102 566 HIS 39 CA -0.0121 0.0055 -0.0180 567 HIS 39 HA -0.0145 0.0064 -0.0219 568 HIS 39 CB -0.0070 0.0006 -0.0160 569 HIS 39 HB1 -0.0054 -0.0032 -0.0197 570 HIS 39 HB2 -0.0048 0.0003 -0.0114 571 HIS 39 CD2 -0.0062 0.0027 -0.0099 572 HIS 39 HD2 -0.0056 0.0046 -0.0049 573 HIS 39 CG -0.0070 0.0009 -0.0153 574 HIS 39 NE2 -0.0064 0.0019 -0.0120 575 HIS 39 HE2 -0.0064 0.0033 -0.0094 576 HIS 39 ND1 -0.0076 -0.0011 -0.0207 577 HIS 39 HD1 -0.0082 -0.0028 -0.0253 578 HIS 39 CE1 -0.0073 -0.0004 -0.0185 579 HIS 39 HE1 -0.0077 -0.0015 -0.0215 580 HIS 39 C -0.0121 0.0042 -0.0205 581 HIS 39 O -0.0089 -0.0005 -0.0224 582 GLY 40 N -0.0233 0.0166 -0.0320 583 GLY 40 HN -0.0266 0.0276 -0.0314 584 GLY 40 CA -0.0214 0.0123 -0.0311 585 GLY 40 HA1 -0.0206 0.0008 -0.0361 586 GLY 40 HA2 -0.0268 0.0204 -0.0357 587 GLY 40 C -0.0129 0.0136 -0.0165 588 GLY 40 O -0.0111 0.0241 -0.0079 589 GLY 41 N 0.0024 -0.0108 0.0029 590 GLY 41 HN -0.0028 -0.0177 0.0037 591 GLY 41 CA 0.0121 -0.0114 0.0109 592 GLY 41 HA1 0.0122 -0.0195 0.0167 593 GLY 41 HA2 0.0187 -0.0051 0.0116 594 GLY 41 C 0.0138 -0.0096 0.0109 595 GLY 41 O 0.0226 -0.0070 0.0160 596 LYS 42 N 0.0093 -0.0096 0.0085 597 LYS 42 HN 0.0069 -0.0099 0.0083 598 LYS 42 CA 0.0101 -0.0076 0.0080 599 LYS 42 HA 0.0126 -0.0069 0.0081 600 LYS 42 CB 0.0096 -0.0093 0.0085 601 LYS 42 HB1 0.0095 -0.0076 0.0079 602 LYS 42 HB2 0.0073 -0.0106 0.0086 603 LYS 42 CG 0.0124 -0.0114 0.0096 604 LYS 42 HG1 0.0126 -0.0132 0.0102 605 LYS 42 HG2 0.0146 -0.0099 0.0094 606 LYS 42 CD 0.0123 -0.0128 0.0100 607 LYS 42 HD1 0.0146 -0.0138 0.0106 608 LYS 42 HD2 0.0120 -0.0109 0.0093 609 LYS 42 CE 0.0096 -0.0152 0.0105 610 LYS 42 HE1 0.0097 -0.0160 0.0107 611 LYS 42 HE2 0.0072 -0.0143 0.0099 612 LYS 42 NZ 0.0100 -0.0179 0.0114 613 LYS 42 HZ1 0.0084 -0.0196 0.0118 614 LYS 42 HZ2 0.0123 -0.0187 0.0120 615 LYS 42 HZ3 0.0097 -0.0173 0.0112 616 LYS 42 C 0.0082 -0.0047 0.0068 617 LYS 42 O 0.0055 -0.0048 0.0064 618 VAL 43 N 0.0054 -0.0008 0.0077 619 VAL 43 HN 0.0071 -0.0011 0.0105 620 VAL 43 CA 0.0043 0.0014 0.0064 621 VAL 43 HA 0.0024 0.0026 0.0037 622 VAL 43 CB 0.0052 0.0053 0.0092 623 VAL 43 HB 0.0041 0.0070 0.0078 624 VAL 43 CG1 0.0050 0.0085 0.0098 625 VAL 43 HG11 0.0055 0.0115 0.0115 626 VAL 43 HG12 0.0032 0.0095 0.0070 627 VAL 43 HG13 0.0062 0.0071 0.0114 628 VAL 43 CG2 0.0078 0.0038 0.0130 629 VAL 43 HG21 0.0084 0.0067 0.0150 630 VAL 43 HG22 0.0089 0.0019 0.0144 631 VAL 43 HG23 0.0079 0.0018 0.0126 632 VAL 43 C 0.0044 -0.0018 0.0058 633 VAL 43 O 0.0058 -0.0054 0.0071 634 ALA 44 N 0.0011 -0.0019 0.0053 635 ALA 44 HN 0.0001 0.0005 0.0044 636 ALA 44 CA 0.0018 -0.0046 0.0050 637 ALA 44 HA 0.0029 -0.0071 0.0062 638 ALA 44 CB 0.0006 -0.0056 0.0011 639 ALA 44 HB1 0.0004 -0.0066 -0.0004 640 ALA 44 HB2 -0.0005 -0.0033 -0.0001 641 ALA 44 HB3 0.0012 -0.0079 0.0009 642 ALA 44 C 0.0021 -0.0030 0.0070 643 ALA 44 O 0.0012 0.0003 0.0072 644 LEU 45 N 0.0007 -0.0051 0.0072 645 LEU 45 HN 0.0008 -0.0064 0.0073 646 LEU 45 CA 0.0014 -0.0035 0.0077 647 LEU 45 HA 0.0014 -0.0022 0.0077 648 LEU 45 CB 0.0031 -0.0040 0.0089 649 LEU 45 HB1 0.0035 -0.0028 0.0092 650 LEU 45 HB2 0.0030 -0.0054 0.0089 651 LEU 45 CG 0.0043 -0.0044 0.0098 652 LEU 45 HG 0.0039 -0.0056 0.0095 653 LEU 45 CD1 0.0059 -0.0051 0.0110 654 LEU 45 HD11 0.0068 -0.0054 0.0116 655 LEU 45 HD12 0.0057 -0.0065 0.0108 656 LEU 45 HD13 0.0064 -0.0040 0.0113 657 LEU 45 CD2 0.0046 -0.0025 0.0100 658 LEU 45 HD21 0.0044 -0.0012 0.0099 659 LEU 45 HD22 0.0037 -0.0025 0.0093 660 LEU 45 HD23 0.0058 -0.0025 0.0108 661 LEU 45 C 0.0003 -0.0031 0.0069 662 LEU 45 O 0.0000 -0.0044 0.0067 663 LYS 46 N -0.0015 -0.0071 0.0074 664 LYS 46 HN -0.0010 -0.0058 0.0075 665 LYS 46 CA -0.0012 -0.0091 0.0054 666 LYS 46 HA -0.0020 -0.0106 0.0057 667 LYS 46 CB 0.0002 -0.0084 0.0032 668 LYS 46 HB1 0.0004 -0.0076 0.0035 669 LYS 46 HB2 0.0002 -0.0100 0.0019 670 LYS 46 CG 0.0015 -0.0066 0.0022 671 LYS 46 HG1 0.0014 -0.0074 0.0016 672 LYS 46 HG2 0.0015 -0.0050 0.0035 673 LYS 46 CD 0.0029 -0.0059 0.0001 674 LYS 46 HD1 0.0030 -0.0049 0.0008 675 LYS 46 HD2 0.0028 -0.0076 -0.0010 676 LYS 46 CE 0.0042 -0.0044 -0.0013 677 LYS 46 HE1 0.0042 -0.0055 -0.0021 678 LYS 46 HE2 0.0043 -0.0028 -0.0002 679 LYS 46 NZ 0.0055 -0.0038 -0.0031 680 LYS 46 HZ1 0.0057 -0.0022 -0.0023 681 LYS 46 HZ2 0.0064 -0.0032 -0.0044 682 LYS 46 HZ3 0.0052 -0.0051 -0.0037 683 LYS 46 C -0.0015 -0.0099 0.0052 684 LYS 46 O -0.0014 -0.0087 0.0060 685 THR 47 N -0.0045 -0.0103 0.0033 686 THR 47 HN -0.0051 -0.0109 0.0032 687 THR 47 CA -0.0047 -0.0117 0.0017 688 THR 47 HA -0.0051 -0.0114 0.0026 689 THR 47 CB -0.0066 -0.0140 0.0009 690 THR 47 HB -0.0069 -0.0149 -0.0001 691 THR 47 OG1 -0.0061 -0.0147 -0.0006 692 THR 47 HG1 -0.0075 -0.0161 -0.0008 693 THR 47 CG2 -0.0087 -0.0142 0.0030 694 THR 47 HG21 -0.0086 -0.0134 0.0039 695 THR 47 HG22 -0.0102 -0.0158 0.0025 696 THR 47 HG23 -0.0092 -0.0136 0.0043 697 THR 47 C -0.0025 -0.0115 -0.0004 698 THR 47 O -0.0009 -0.0104 -0.0009 699 HIS 48 N -0.0023 -0.0096 -0.0002 700 HIS 48 HN -0.0031 -0.0102 0.0006 701 HIS 48 CA -0.0013 -0.0091 -0.0028 702 HIS 48 HA 0.0001 -0.0075 -0.0028 703 HIS 48 CB -0.0015 -0.0096 -0.0034 704 HIS 48 HB1 -0.0011 -0.0086 -0.0019 705 HIS 48 HB2 -0.0007 -0.0092 -0.0054 706 HIS 48 CD2 -0.0042 -0.0133 -0.0055 707 HIS 48 HD2 -0.0036 -0.0132 -0.0075 708 HIS 48 CG -0.0034 -0.0119 -0.0034 709 HIS 48 NE2 -0.0059 -0.0151 -0.0043 710 HIS 48 HE2 -0.0069 -0.0164 -0.0053 711 HIS 48 ND1 -0.0047 -0.0127 -0.0011 712 HIS 48 HD1 -0.0045 -0.0119 0.0007 713 HIS 48 CE1 -0.0062 -0.0146 -0.0017 714 HIS 48 HE1 -0.0075 -0.0157 -0.0003 715 HIS 48 C -0.0017 -0.0103 -0.0050 716 HIS 48 O -0.0006 -0.0096 -0.0071 717 CYS 49 N 0.0027 -0.0187 -0.0103 718 CYS 49 HN -0.0001 -0.0196 -0.0066 719 CYS 49 CA 0.0045 -0.0220 -0.0150 720 CYS 49 HA 0.0071 -0.0220 -0.0189 721 CYS 49 CB 0.0012 -0.0288 -0.0144 722 CYS 49 HB1 -0.0013 -0.0288 -0.0106 723 CYS 49 HB2 -0.0001 -0.0306 -0.0136 724 CYS 49 SG 0.0031 -0.0340 -0.0205 725 CYS 49 HG1 0.0054 -0.0298 -0.0214 726 CYS 49 C 0.0060 -0.0188 -0.0153 727 CYS 49 O 0.0076 -0.0208 -0.0190 728 GLY 50 N 0.0053 -0.0204 -0.0060 729 GLY 50 HN 0.0060 -0.0195 -0.0048 730 GLY 50 CA 0.0058 -0.0196 -0.0048 731 GLY 50 HA1 0.0063 -0.0194 -0.0069 732 GLY 50 HA2 0.0072 -0.0180 -0.0033 733 GLY 50 C 0.0039 -0.0213 -0.0027 734 GLY 50 O 0.0039 -0.0213 -0.0023 735 LYS 51 N 0.0026 -0.0179 -0.0051 736 LYS 51 HN 0.0006 -0.0206 -0.0056 737 LYS 51 CA -0.0012 -0.0171 -0.0025 738 LYS 51 HA 0.0016 -0.0156 -0.0032 739 LYS 51 CB -0.0060 -0.0231 -0.0032 740 LYS 51 HB1 -0.0085 -0.0223 -0.0013 741 LYS 51 HB2 -0.0093 -0.0242 -0.0019 742 LYS 51 CG -0.0034 -0.0285 -0.0080 743 LYS 51 HG1 -0.0073 -0.0327 -0.0082 744 LYS 51 HG2 -0.0004 -0.0291 -0.0101 745 LYS 51 CD 0.0002 -0.0281 -0.0099 746 LYS 51 HD1 0.0039 -0.0238 -0.0095 747 LYS 51 HD2 -0.0030 -0.0278 -0.0078 748 LYS 51 CE 0.0029 -0.0335 -0.0147 749 LYS 51 HE1 -0.0006 -0.0378 -0.0152 750 LYS 51 HE2 0.0068 -0.0332 -0.0168 751 LYS 51 NZ 0.0051 -0.0337 -0.0162 752 LYS 51 HZ1 0.0074 -0.0371 -0.0196 753 LYS 51 HZ2 0.0015 -0.0346 -0.0145 754 LYS 51 HZ3 0.0082 -0.0296 -0.0155 755 LYS 51 C -0.0043 -0.0121 0.0024 756 LYS 51 O -0.0065 -0.0120 0.0038 757 TYR 52 N -0.0032 -0.0157 0.0021 758 TYR 52 HN -0.0020 -0.0155 0.0019 759 TYR 52 CA -0.0043 -0.0134 0.0028 760 TYR 52 HA -0.0048 -0.0136 0.0028 761 TYR 52 CB -0.0025 -0.0110 0.0030 762 TYR 52 HB1 -0.0036 -0.0092 0.0036 763 TYR 52 HB2 -0.0016 -0.0109 0.0028 764 TYR 52 CG -0.0003 -0.0110 0.0026 765 TYR 52 CD1 0.0018 -0.0126 0.0018 766 TYR 52 HD1 0.0019 -0.0139 0.0015 767 TYR 52 CE1 0.0038 -0.0125 0.0015 768 TYR 52 HE1 0.0054 -0.0138 0.0009 769 TYR 52 CZ 0.0038 -0.0108 0.0019 770 TYR 52 OH 0.0058 -0.0109 0.0015 771 TYR 52 HH 0.0055 -0.0094 0.0019 772 TYR 52 CD2 -0.0003 -0.0092 0.0029 773 TYR 52 HD2 -0.0019 -0.0080 0.0035 774 TYR 52 CE2 0.0017 -0.0092 0.0026 775 TYR 52 HE2 0.0017 -0.0078 0.0029 776 TYR 52 C -0.0069 -0.0129 0.0034 777 TYR 52 O -0.0071 -0.0131 0.0033 778 LEU 53 N -0.0062 -0.0105 0.0050 779 LEU 53 HN -0.0059 -0.0108 0.0049 780 LEU 53 CA -0.0060 -0.0105 0.0048 781 LEU 53 HA -0.0063 -0.0100 0.0046 782 LEU 53 CB -0.0054 -0.0106 0.0043 783 LEU 53 HB1 -0.0052 -0.0107 0.0043 784 LEU 53 HB2 -0.0051 -0.0111 0.0045 785 LEU 53 CG -0.0052 -0.0101 0.0037 786 LEU 53 HG -0.0055 -0.0097 0.0036 787 LEU 53 CD1 -0.0052 -0.0101 0.0037 788 LEU 53 HD11 -0.0051 -0.0097 0.0033 789 LEU 53 HD12 -0.0057 -0.0099 0.0040 790 LEU 53 HD13 -0.0049 -0.0105 0.0038 791 LEU 53 CD2 -0.0046 -0.0102 0.0033 792 LEU 53 HD21 -0.0046 -0.0102 0.0033 793 LEU 53 HD22 -0.0045 -0.0098 0.0028 794 LEU 53 HD23 -0.0042 -0.0106 0.0033 795 LEU 53 C -0.0062 -0.0109 0.0053 796 LEU 53 O -0.0061 -0.0114 0.0057 797 SER 54 N -0.0077 -0.0116 0.0051 798 SER 54 HN -0.0078 -0.0105 0.0046 799 SER 54 CA -0.0078 -0.0112 0.0056 800 SER 54 HA -0.0077 -0.0125 0.0057 801 SER 54 CB -0.0083 -0.0100 0.0074 802 SER 54 HB1 -0.0085 -0.0087 0.0072 803 SER 54 HB2 -0.0084 -0.0108 0.0086 804 SER 54 OG -0.0085 -0.0096 0.0079 805 SER 54 HG1 -0.0084 -0.0107 0.0085 806 SER 54 C -0.0078 -0.0101 0.0039 807 SER 54 O -0.0077 -0.0091 0.0029 808 ILE 55 N -0.0021 -0.0102 -0.0048 809 ILE 55 HN -0.0025 -0.0117 -0.0041 810 ILE 55 CA -0.0011 -0.0092 -0.0065 811 ILE 55 HA -0.0006 -0.0079 -0.0073 812 ILE 55 CB -0.0001 -0.0110 -0.0081 813 ILE 55 HB -0.0005 -0.0121 -0.0075 814 ILE 55 CG2 0.0002 -0.0127 -0.0086 815 ILE 55 HG21 0.0005 -0.0116 -0.0091 816 ILE 55 HG22 -0.0006 -0.0138 -0.0073 817 ILE 55 HG23 0.0010 -0.0139 -0.0099 818 ILE 55 CG1 0.0011 -0.0098 -0.0101 819 ILE 55 HG11 0.0010 -0.0091 -0.0099 820 ILE 55 HG12 0.0019 -0.0112 -0.0113 821 ILE 55 CD 0.0016 -0.0077 -0.0109 822 ILE 55 HD1 0.0010 -0.0062 -0.0099 823 ILE 55 HD2 0.0017 -0.0083 -0.0111 824 ILE 55 HD3 0.0025 -0.0071 -0.0124 825 ILE 55 C -0.0016 -0.0077 -0.0057 826 ILE 55 O -0.0009 -0.0067 -0.0068 827 GLY 56 N -0.0069 -0.0091 -0.0028 828 GLY 56 HN -0.0106 -0.0123 0.0010 829 GLY 56 CA -0.0016 -0.0039 -0.0006 830 GLY 56 HA1 0.0008 -0.0011 0.0038 831 GLY 56 HA2 -0.0036 -0.0054 0.0022 832 GLY 56 C 0.0029 -0.0002 -0.0076 833 GLY 56 O 0.0012 -0.0024 -0.0143 834 ASP 57 N 0.0281 0.0180 -0.0062 835 ASP 57 HN 0.0429 0.0093 0.0189 836 ASP 57 CA 0.0480 0.0441 -0.0328 837 ASP 57 HA 0.0398 0.0554 -0.0572 838 ASP 57 CB 0.0918 0.0553 -0.0176 839 ASP 57 HB1 0.1083 0.0752 -0.0371 840 ASP 57 HB2 0.1005 0.0437 0.0076 841 ASP 57 CG 0.1048 0.0558 -0.0085 842 ASP 57 OD1 0.0822 0.0519 -0.0195 843 ASP 57 OD2 0.1387 0.0611 0.0086 844 ASP 57 C 0.0400 0.0462 -0.0422 845 ASP 57 O 0.0595 0.0658 -0.0588 846 HIS 58 N 0.0101 0.0070 -0.0172 847 HIS 58 HN 0.0086 0.0043 -0.0161 848 HIS 58 CA 0.0086 0.0070 -0.0185 849 HIS 58 HA 0.0087 0.0101 -0.0213 850 HIS 58 CB 0.0117 0.0065 -0.0152 851 HIS 58 HB1 0.0122 0.0036 -0.0122 852 HIS 58 HB2 0.0149 0.0094 -0.0148 853 HIS 58 CD2 0.0102 0.0028 -0.0132 854 HIS 58 HD2 0.0108 0.0000 -0.0102 855 HIS 58 CG 0.0105 0.0059 -0.0158 856 HIS 58 NE2 0.0090 0.0038 -0.0153 857 HIS 58 HE2 0.0087 0.0023 -0.0142 858 HIS 58 ND1 0.0095 0.0089 -0.0194 859 HIS 58 HD1 0.0094 0.0115 -0.0219 860 HIS 58 CE1 0.0086 0.0075 -0.0190 861 HIS 58 HE1 0.0078 0.0092 -0.0212 862 HIS 58 C 0.0040 0.0037 -0.0198 863 HIS 58 O 0.0018 0.0009 -0.0192 864 LYS 59 N 0.0040 0.0031 -0.0150 865 LYS 59 HN 0.0043 0.0046 -0.0152 866 LYS 59 CA 0.0045 0.0022 -0.0167 867 LYS 59 HA 0.0045 0.0007 -0.0170 868 LYS 59 CB 0.0054 0.0035 -0.0185 869 LYS 59 HB1 0.0058 0.0028 -0.0196 870 LYS 59 HB2 0.0055 0.0051 -0.0181 871 LYS 59 CG 0.0058 0.0036 -0.0193 872 LYS 59 HG1 0.0064 0.0045 -0.0207 873 LYS 59 HG2 0.0055 0.0046 -0.0183 874 LYS 59 CD 0.0056 0.0015 -0.0196 875 LYS 59 HD1 0.0060 0.0018 -0.0204 876 LYS 59 HD2 0.0050 0.0010 -0.0182 877 LYS 59 CE 0.0058 -0.0002 -0.0208 878 LYS 59 HE1 0.0057 -0.0016 -0.0210 879 LYS 59 HE2 0.0055 -0.0006 -0.0199 880 LYS 59 NZ 0.0067 0.0004 -0.0227 881 LYS 59 HZ1 0.0071 0.0010 -0.0235 882 LYS 59 HZ2 0.0068 0.0016 -0.0225 883 LYS 59 HZ3 0.0068 -0.0008 -0.0234 884 LYS 59 C 0.0044 0.0018 -0.0163 885 LYS 59 O 0.0045 0.0003 -0.0171 886 GLN 60 N 0.0006 -0.0037 -0.0137 887 GLN 60 HN 0.0011 -0.0025 -0.0132 888 GLN 60 CA -0.0001 -0.0037 -0.0123 889 GLN 60 HA -0.0001 -0.0045 -0.0133 890 GLN 60 CB 0.0009 -0.0013 -0.0111 891 GLN 60 HB1 0.0003 -0.0014 -0.0101 892 GLN 60 HB2 0.0008 -0.0005 -0.0097 893 GLN 60 CG 0.0027 0.0003 -0.0128 894 GLN 60 HG1 0.0032 0.0018 -0.0118 895 GLN 60 HG2 0.0033 0.0008 -0.0134 896 GLN 60 CD 0.0031 -0.0008 -0.0151 897 GLN 60 OE1 0.0036 -0.0014 -0.0170 898 GLN 60 NE2 0.0030 -0.0010 -0.0150 899 GLN 60 HE21 0.0025 -0.0006 -0.0134 900 GLN 60 HE22 0.0033 -0.0015 -0.0165 901 GLN 60 C -0.0018 -0.0049 -0.0104 902 GLN 60 O -0.0021 -0.0047 -0.0093 903 VAL 61 N -0.0049 -0.0062 -0.0057 904 VAL 61 HN -0.0036 -0.0059 -0.0068 905 VAL 61 CA -0.0063 -0.0076 -0.0044 906 VAL 61 HA -0.0066 -0.0093 -0.0040 907 VAL 61 CB -0.0054 -0.0083 -0.0051 908 VAL 61 HB -0.0049 -0.0066 -0.0057 909 VAL 61 CG1 -0.0069 -0.0095 -0.0037 910 VAL 61 HG11 -0.0076 -0.0112 -0.0031 911 VAL 61 HG12 -0.0062 -0.0102 -0.0043 912 VAL 61 HG13 -0.0081 -0.0081 -0.0028 913 VAL 61 CG2 -0.0037 -0.0102 -0.0064 914 VAL 61 HG21 -0.0031 -0.0109 -0.0069 915 VAL 61 HG22 -0.0042 -0.0120 -0.0059 916 VAL 61 HG23 -0.0025 -0.0094 -0.0075 917 VAL 61 C -0.0082 -0.0062 -0.0028 918 VAL 61 O -0.0084 -0.0039 -0.0029 919 TYR 62 N -0.0073 -0.0070 0.0026 920 TYR 62 HN -0.0059 -0.0102 0.0047 921 TYR 62 CA -0.0118 -0.0051 0.0038 922 TYR 62 HA -0.0133 -0.0018 0.0017 923 TYR 62 CB -0.0153 -0.0073 0.0081 924 TYR 62 HB1 -0.0143 -0.0104 0.0104 925 TYR 62 HB2 -0.0151 -0.0077 0.0084 926 TYR 62 CG -0.0204 -0.0045 0.0088 927 TYR 62 CD1 -0.0227 -0.0054 0.0112 928 TYR 62 HD1 -0.0208 -0.0081 0.0125 929 TYR 62 CE1 -0.0274 -0.0027 0.0117 930 TYR 62 HE1 -0.0292 -0.0033 0.0135 931 TYR 62 CZ -0.0299 0.0008 0.0100 932 TYR 62 OH -0.0345 0.0035 0.0105 933 TYR 62 HH -0.0351 0.0064 0.0081 934 TYR 62 CD2 -0.0229 -0.0010 0.0071 935 TYR 62 HD2 -0.0211 -0.0003 0.0053 936 TYR 62 CE2 -0.0276 0.0017 0.0077 937 TYR 62 HE2 -0.0295 0.0044 0.0063 938 TYR 62 C -0.0107 -0.0055 0.0034 939 TYR 62 O -0.0073 -0.0084 0.0039 940 LEU 63 N -0.0214 -0.0089 0.0033 941 LEU 63 HN -0.0235 -0.0086 0.0027 942 LEU 63 CA -0.0190 -0.0094 0.0020 943 LEU 63 HA -0.0169 -0.0097 0.0030 944 LEU 63 CB -0.0190 -0.0097 -0.0014 945 LEU 63 HB1 -0.0207 -0.0095 -0.0025 946 LEU 63 HB2 -0.0196 -0.0096 -0.0021 947 LEU 63 CG -0.0159 -0.0103 -0.0028 948 LEU 63 HG -0.0150 -0.0103 -0.0018 949 LEU 63 CD1 -0.0136 -0.0106 -0.0022 950 LEU 63 HD11 -0.0144 -0.0105 -0.0032 951 LEU 63 HD12 -0.0114 -0.0110 -0.0032 952 LEU 63 HD13 -0.0133 -0.0105 0.0003 953 LEU 63 CD2 -0.0163 -0.0105 -0.0063 954 LEU 63 HD21 -0.0141 -0.0109 -0.0074 955 LEU 63 HD22 -0.0174 -0.0104 -0.0074 956 LEU 63 HD23 -0.0177 -0.0103 -0.0067 957 LEU 63 C -0.0196 -0.0092 0.0031 958 LEU 63 O -0.0219 -0.0089 0.0025 959 SER 64 N -0.0147 -0.0101 0.0023 960 SER 64 HN -0.0136 -0.0101 0.0026 961 SER 64 CA -0.0123 -0.0086 0.0044 962 SER 64 HA -0.0142 -0.0080 0.0045 963 SER 64 CB -0.0111 -0.0056 0.0076 964 SER 64 HB1 -0.0095 -0.0061 0.0075 965 SER 64 HB2 -0.0141 -0.0040 0.0084 966 SER 64 OG -0.0086 -0.0041 0.0097 967 SER 64 HG1 -0.0056 -0.0050 0.0096 968 SER 64 C -0.0083 -0.0108 0.0033 969 SER 64 O -0.0064 -0.0128 0.0019 970 HIS 65 N -0.0091 -0.0077 0.0032 971 HIS 65 HN -0.0133 -0.0006 0.0070 972 HIS 65 CA 0.0032 -0.0139 0.0046 973 HIS 65 HA 0.0057 -0.0221 -0.0012 974 HIS 65 CB 0.0038 -0.0143 0.0047 975 HIS 65 HB1 0.0017 -0.0059 0.0107 976 HIS 65 HB2 -0.0034 -0.0176 -0.0022 977 HIS 65 CD2 0.0253 -0.0180 0.0133 978 HIS 65 HD2 0.0253 -0.0100 0.0203 979 HIS 65 CG 0.0164 -0.0210 0.0058 980 HIS 65 NE2 0.0352 -0.0272 0.0107 981 HIS 65 HE2 0.0434 -0.0277 0.0149 982 HIS 65 ND1 0.0204 -0.0321 -0.0017 983 HIS 65 HD1 0.0156 -0.0364 -0.0081 984 HIS 65 CE1 0.0318 -0.0355 0.0017 985 HIS 65 HE1 0.0380 -0.0438 -0.0021 986 HIS 65 C 0.0128 -0.0091 0.0142 987 HIS 65 O 0.0124 0.0002 0.0220 988 HIS 66 N 0.0138 -0.0146 0.0085 989 HIS 66 HN 0.0122 -0.0272 0.0048 990 HIS 66 CA 0.0194 -0.0102 0.0132 991 HIS 66 HA 0.0203 -0.0226 0.0112 992 HIS 66 CB 0.0354 -0.0043 0.0252 993 HIS 66 HB1 0.0394 -0.0022 0.0283 994 HIS 66 HB2 0.0353 0.0082 0.0278 995 HIS 66 CD2 0.0595 -0.0160 0.0388 996 HIS 66 HD2 0.0640 -0.0039 0.0444 997 HIS 66 CG 0.0469 -0.0180 0.0300 998 HIS 66 NE2 0.0661 -0.0329 0.0397 999 HIS 66 HE2 0.0761 -0.0360 0.0457 1000 HIS 66 ND1 0.0456 -0.0357 0.0253 1001 HIS 66 HD1 0.0374 -0.0412 0.0187 1002 HIS 66 CE1 0.0573 -0.0441 0.0314 1003 HIS 66 HE1 0.0597 -0.0586 0.0299 1004 HIS 66 C 0.0081 0.0022 0.0082 1005 HIS 66 O -0.0041 0.0085 0.0015 1006 LEU 67 N 0.0033 -0.0087 0.0017 1007 LEU 67 HN 0.0035 -0.0090 0.0020 1008 LEU 67 CA 0.0025 -0.0079 0.0009 1009 LEU 67 HA 0.0018 -0.0082 0.0008 1010 LEU 67 CB 0.0017 -0.0079 0.0006 1011 LEU 67 HB1 0.0024 -0.0077 0.0007 1012 LEU 67 HB2 0.0013 -0.0088 0.0010 1013 LEU 67 CG 0.0007 -0.0072 -0.0003 1014 LEU 67 HG 0.0012 -0.0063 -0.0007 1015 LEU 67 CD1 -0.0000 -0.0073 -0.0005 1016 LEU 67 HD11 0.0005 -0.0069 -0.0006 1017 LEU 67 HD12 -0.0004 -0.0082 -0.0001 1018 LEU 67 HD13 -0.0008 -0.0069 -0.0011 1019 LEU 67 CD2 -0.0001 -0.0076 -0.0004 1020 LEU 67 HD21 -0.0008 -0.0070 -0.0010 1021 LEU 67 HD22 -0.0006 -0.0085 -0.0001 1022 LEU 67 HD23 0.0004 -0.0075 -0.0002 1023 LEU 67 C 0.0032 -0.0067 0.0004 1024 LEU 67 O 0.0039 -0.0061 0.0004 1025 HIS 68 N -0.0057 -0.0074 0.0135 1026 HIS 68 HN -0.0051 -0.0066 0.0101 1027 HIS 68 CA -0.0081 -0.0063 0.0158 1028 HIS 68 HA -0.0102 -0.0054 0.0185 1029 HIS 68 CB -0.0099 -0.0032 0.0126 1030 HIS 68 HB1 -0.0078 -0.0040 0.0099 1031 HIS 68 HB2 -0.0114 -0.0012 0.0110 1032 HIS 68 CD2 -0.0132 -0.0007 0.0138 1033 HIS 68 HD2 -0.0117 -0.0009 0.0110 1034 HIS 68 CG -0.0127 -0.0017 0.0150 1035 HIS 68 NE2 -0.0161 0.0006 0.0172 1036 HIS 68 HE2 -0.0170 0.0012 0.0178 1037 HIS 68 ND1 -0.0152 -0.0010 0.0190 1038 HIS 68 HD1 -0.0154 -0.0015 0.0206 1039 HIS 68 CE1 -0.0172 0.0003 0.0202 1040 HIS 68 HE1 -0.0194 0.0011 0.0233 1041 HIS 68 C -0.0062 -0.0091 0.0183 1042 HIS 68 O -0.0029 -0.0114 0.0168 1043 GLY 69 N -0.0167 -0.0141 0.0196 1044 GLY 69 HN -0.0180 -0.0103 0.0218 1045 GLY 69 CA -0.0163 -0.0201 0.0186 1046 GLY 69 HA1 -0.0182 -0.0198 0.0214 1047 GLY 69 HA2 -0.0170 -0.0245 0.0193 1048 GLY 69 C -0.0124 -0.0208 0.0129 1049 GLY 69 O -0.0109 -0.0262 0.0103 1050 ASP 70 N -0.0139 -0.0175 0.0097 1051 ASP 70 HN -0.0140 -0.0126 0.0129 1052 ASP 70 CA -0.0075 -0.0178 0.0030 1053 ASP 70 HA -0.0080 -0.0236 -0.0001 1054 ASP 70 CB -0.0029 -0.0120 0.0020 1055 ASP 70 HB1 0.0017 -0.0130 -0.0033 1056 ASP 70 HB2 -0.0017 -0.0060 0.0046 1057 ASP 70 CG -0.0062 -0.0133 0.0045 1058 ASP 70 OD1 -0.0072 -0.0197 0.0015 1059 ASP 70 OD2 -0.0080 -0.0081 0.0097 1060 ASP 70 C -0.0045 -0.0162 0.0010 1061 ASP 70 O -0.0059 -0.0122 0.0050 1062 HIS 71 N -0.0001 -0.0140 -0.0076 1063 HIS 71 HN 0.0009 -0.0149 -0.0117 1064 HIS 71 CA -0.0001 -0.0141 -0.0080 1065 HIS 71 HA -0.0024 -0.0169 -0.0117 1066 HIS 71 CB 0.0059 -0.0113 -0.0102 1067 HIS 71 HB1 0.0059 -0.0116 -0.0111 1068 HIS 71 HB2 0.0086 -0.0084 -0.0067 1069 HIS 71 CD2 0.0132 -0.0095 -0.0175 1070 HIS 71 HD2 0.0160 -0.0067 -0.0145 1071 HIS 71 CG 0.0086 -0.0119 -0.0162 1072 HIS 71 NE2 0.0137 -0.0115 -0.0237 1073 HIS 71 HE2 0.0167 -0.0105 -0.0261 1074 HIS 71 ND1 0.0062 -0.0152 -0.0215 1075 HIS 71 HD1 0.0027 -0.0175 -0.0219 1076 HIS 71 CE1 0.0094 -0.0149 -0.0259 1077 HIS 71 HE1 0.0087 -0.0170 -0.0307 1078 HIS 71 C -0.0032 -0.0140 -0.0025 1079 HIS 71 O -0.0006 -0.0114 0.0002 1080 SER 72 N -0.0012 -0.0144 0.0030 1081 SER 72 HN -0.0019 -0.0158 0.0036 1082 SER 72 CA -0.0013 -0.0130 0.0027 1083 SER 72 HA -0.0003 -0.0117 0.0019 1084 SER 72 CB -0.0035 -0.0119 0.0035 1085 SER 72 HB1 -0.0035 -0.0107 0.0032 1086 SER 72 HB2 -0.0046 -0.0131 0.0043 1087 SER 72 OG -0.0043 -0.0106 0.0035 1088 SER 72 HG1 -0.0048 -0.0117 0.0040 1089 SER 72 C -0.0006 -0.0143 0.0027 1090 SER 72 O -0.0009 -0.0134 0.0026 1091 LEU 73 N 0.0049 -0.0145 0.0020 1092 LEU 73 HN 0.0057 -0.0172 0.0025 1093 LEU 73 CA 0.0059 -0.0128 0.0025 1094 LEU 73 HA 0.0048 -0.0099 0.0018 1095 LEU 73 CB 0.0045 -0.0153 0.0018 1096 LEU 73 HB1 0.0048 -0.0136 0.0019 1097 LEU 73 HB2 0.0060 -0.0180 0.0027 1098 LEU 73 CG 0.0007 -0.0166 -0.0003 1099 LEU 73 HG 0.0003 -0.0184 -0.0005 1100 LEU 73 CD1 -0.0002 -0.0192 -0.0007 1101 LEU 73 HD11 -0.0029 -0.0203 -0.0022 1102 LEU 73 HD12 0.0015 -0.0218 0.0003 1103 LEU 73 HD13 0.0001 -0.0175 -0.0006 1104 LEU 73 CD2 -0.0017 -0.0131 -0.0017 1105 LEU 73 HD21 -0.0012 -0.0113 -0.0015 1106 LEU 73 HD22 -0.0044 -0.0142 -0.0032 1107 LEU 73 HD23 -0.0015 -0.0113 -0.0016 1108 LEU 73 C 0.0098 -0.0125 0.0046 1109 LEU 73 O 0.0116 -0.0153 0.0057 1110 PHE 74 N 0.0090 -0.0086 0.0061 1111 PHE 74 HN 0.0092 -0.0077 0.0050 1112 PHE 74 CA 0.0107 -0.0082 0.0067 1113 PHE 74 HA 0.0102 -0.0093 0.0079 1114 PHE 74 CB 0.0106 -0.0068 0.0046 1115 PHE 74 HB1 0.0120 -0.0064 0.0050 1116 PHE 74 HB2 0.0108 -0.0058 0.0033 1117 PHE 74 CG 0.0083 -0.0074 0.0040 1118 PHE 74 CD1 0.0064 -0.0073 0.0025 1119 PHE 74 HD1 0.0065 -0.0068 0.0019 1120 PHE 74 CE1 0.0042 -0.0078 0.0018 1121 PHE 74 HE1 0.0027 -0.0077 0.0007 1122 PHE 74 CZ 0.0040 -0.0085 0.0026 1123 PHE 74 HZ 0.0023 -0.0088 0.0020 1124 PHE 74 CD2 0.0080 -0.0081 0.0047 1125 PHE 74 HD2 0.0095 -0.0082 0.0059 1126 PHE 74 CE2 0.0059 -0.0086 0.0040 1127 PHE 74 HE2 0.0057 -0.0091 0.0047 1128 PHE 74 C 0.0132 -0.0076 0.0075 1129 PHE 74 O 0.0139 -0.0071 0.0073 1130 HIS 75 N 0.0158 -0.0042 0.0043 1131 HIS 75 HN 0.0161 -0.0041 0.0043 1132 HIS 75 CA 0.0162 -0.0044 0.0043 1133 HIS 75 HA 0.0158 -0.0045 0.0043 1134 HIS 75 CB 0.0165 -0.0053 0.0042 1135 HIS 75 HB1 0.0169 -0.0053 0.0042 1136 HIS 75 HB2 0.0161 -0.0057 0.0043 1137 HIS 75 CD2 0.0171 -0.0054 0.0042 1138 HIS 75 HD2 0.0170 -0.0048 0.0042 1139 HIS 75 CG 0.0170 -0.0056 0.0042 1140 HIS 75 NE2 0.0176 -0.0059 0.0041 1141 HIS 75 HE2 0.0178 -0.0059 0.0041 1142 HIS 75 ND1 0.0173 -0.0063 0.0042 1143 HIS 75 HD1 0.0173 -0.0067 0.0042 1144 HIS 75 CE1 0.0176 -0.0065 0.0041 1145 HIS 75 HE1 0.0180 -0.0070 0.0041 1146 HIS 75 C 0.0168 -0.0039 0.0042 1147 HIS 75 O 0.0173 -0.0037 0.0042 1148 LEU 76 N 0.0157 -0.0004 0.0025 1149 LEU 76 HN 0.0150 -0.0003 0.0023 1150 LEU 76 CA 0.0157 0.0001 0.0033 1151 LEU 76 HA 0.0164 0.0001 0.0036 1152 LEU 76 CB 0.0150 0.0006 0.0038 1153 LEU 76 HB1 0.0151 0.0010 0.0044 1154 LEU 76 HB2 0.0143 0.0006 0.0035 1155 LEU 76 CG 0.0149 0.0007 0.0039 1156 LEU 76 HG 0.0147 0.0004 0.0034 1157 LEU 76 CD1 0.0140 0.0012 0.0044 1158 LEU 76 HD11 0.0140 0.0016 0.0050 1159 LEU 76 HD12 0.0139 0.0013 0.0045 1160 LEU 76 HD13 0.0133 0.0011 0.0040 1161 LEU 76 CD2 0.0157 0.0009 0.0045 1162 LEU 76 HD21 0.0164 0.0005 0.0042 1163 LEU 76 HD22 0.0156 0.0010 0.0046 1164 LEU 76 HD23 0.0158 0.0012 0.0051 1165 LEU 76 C 0.0157 -0.0000 0.0031 1166 LEU 76 O 0.0149 -0.0001 0.0027 1167 GLU 77 N 0.0128 0.0016 -0.0021 1168 GLU 77 HN 0.0137 0.0005 -0.0014 1169 GLU 77 CA 0.0116 0.0025 -0.0015 1170 GLU 77 HA 0.0109 0.0036 -0.0025 1171 GLU 77 CB 0.0123 0.0018 -0.0014 1172 GLU 77 HB1 0.0113 0.0026 -0.0008 1173 GLU 77 HB2 0.0130 0.0008 -0.0003 1174 GLU 77 CG 0.0131 0.0017 -0.0035 1175 GLU 77 HG1 0.0143 0.0006 -0.0038 1176 GLU 77 HG2 0.0125 0.0026 -0.0046 1177 GLU 77 CD 0.0132 0.0016 -0.0037 1178 GLU 77 OE1 0.0141 0.0006 -0.0028 1179 GLU 77 OE2 0.0126 0.0026 -0.0051 1180 GLU 77 C 0.0107 0.0027 0.0006 1181 GLU 77 O 0.0113 0.0017 0.0021 1182 HIS 78 N 0.0046 0.0156 0.0063 1183 HIS 78 HN 0.0055 0.0188 0.0053 1184 HIS 78 CA 0.0029 0.0129 0.0077 1185 HIS 78 HA 0.0029 0.0093 0.0084 1186 HIS 78 CB 0.0054 0.0133 0.0063 1187 HIS 78 HB1 0.0035 0.0123 0.0075 1188 HIS 78 HB2 0.0061 0.0171 0.0053 1189 HIS 78 CD2 0.0136 0.0112 0.0025 1190 HIS 78 HD2 0.0148 0.0146 0.0013 1191 HIS 78 CG 0.0095 0.0103 0.0048 1192 HIS 78 NE2 0.0163 0.0073 0.0019 1193 HIS 78 HE2 0.0195 0.0070 0.0003 1194 HIS 78 ND1 0.0097 0.0056 0.0056 1195 HIS 78 HD1 0.0072 0.0038 0.0072 1196 HIS 78 CE1 0.0139 0.0040 0.0037 1197 HIS 78 HE1 0.0149 0.0003 0.0039 1198 HIS 78 C -0.0017 0.0147 0.0097 1199 HIS 78 O -0.0027 0.0189 0.0094 1200 HIS 79 N -0.0070 0.0129 0.0045 1201 HIS 79 HN -0.0050 0.0056 0.0053 1202 HIS 79 CA -0.0150 0.0170 0.0108 1203 HIS 79 HA -0.0161 0.0248 0.0090 1204 HIS 79 CB -0.0202 0.0155 0.0164 1205 HIS 79 HB1 -0.0262 0.0176 0.0215 1206 HIS 79 HB2 -0.0186 0.0077 0.0178 1207 HIS 79 CD2 -0.0176 0.0188 0.0127 1208 HIS 79 HD2 -0.0152 0.0114 0.0131 1209 HIS 79 CG -0.0197 0.0216 0.0137 1210 HIS 79 NE2 -0.0194 0.0273 0.0112 1211 HIS 79 HE2 -0.0185 0.0278 0.0102 1212 HIS 79 ND1 -0.0229 0.0317 0.0130 1213 HIS 79 HD1 -0.0251 0.0357 0.0136 1214 HIS 79 CE1 -0.0225 0.0348 0.0115 1215 HIS 79 HE1 -0.0245 0.0425 0.0105 1216 HIS 79 C -0.0176 0.0117 0.0153 1217 HIS 79 O -0.0173 0.0028 0.0183 1218 GLY 80 N -0.0248 0.0247 0.0204 1219 GLY 80 HN -0.0240 0.0323 0.0194 1220 GLY 80 CA -0.0266 0.0160 0.0219 1221 GLY 80 HA1 -0.0338 0.0124 0.0253 1222 GLY 80 HA2 -0.0264 0.0198 0.0215 1223 GLY 80 C -0.0184 0.0069 0.0190 1224 GLY 80 O -0.0094 0.0091 0.0148 1225 GLY 81 N -0.0173 0.0008 0.0155 1226 GLY 81 HN -0.0223 -0.0004 0.0176 1227 GLY 81 CA -0.0114 -0.0053 0.0154 1228 GLY 81 HA1 -0.0139 -0.0105 0.0178 1229 GLY 81 HA2 -0.0072 -0.0046 0.0137 1230 GLY 81 C -0.0075 -0.0061 0.0143 1231 GLY 81 O -0.0019 -0.0102 0.0136 1232 LYS 82 N -0.0107 -0.0022 0.0143 1233 LYS 82 HN -0.0142 0.0004 0.0139 1234 LYS 82 CA -0.0072 -0.0022 0.0132 1235 LYS 82 HA -0.0050 -0.0061 0.0148 1236 LYS 82 CB -0.0110 -0.0006 0.0134 1237 LYS 82 HB1 -0.0082 -0.0005 0.0125 1238 LYS 82 HB2 -0.0133 0.0034 0.0118 1239 LYS 82 CG -0.0152 -0.0042 0.0170 1240 LYS 82 HG1 -0.0177 -0.0046 0.0181 1241 LYS 82 HG2 -0.0128 -0.0080 0.0186 1242 LYS 82 CD -0.0194 -0.0023 0.0172 1243 LYS 82 HD1 -0.0170 -0.0022 0.0164 1244 LYS 82 HD2 -0.0213 0.0018 0.0154 1245 LYS 82 CE -0.0243 -0.0054 0.0207 1246 LYS 82 HE1 -0.0272 -0.0037 0.0207 1247 LYS 82 HE2 -0.0267 -0.0053 0.0215 1248 LYS 82 NZ -0.0221 -0.0108 0.0233 1249 LYS 82 HZ1 -0.0197 -0.0110 0.0226 1250 LYS 82 HZ2 -0.0195 -0.0128 0.0236 1251 LYS 82 HZ3 -0.0255 -0.0128 0.0256 1252 LYS 82 C -0.0028 0.0013 0.0096 1253 LYS 82 O -0.0038 0.0055 0.0074 1254 VAL 83 N 0.0014 -0.0056 0.0071 1255 VAL 83 HN 0.0017 -0.0075 0.0079 1256 VAL 83 CA 0.0035 -0.0042 0.0054 1257 VAL 83 HA 0.0026 -0.0022 0.0047 1258 VAL 83 CB 0.0057 -0.0047 0.0047 1259 VAL 83 HB 0.0047 -0.0044 0.0049 1260 VAL 83 CG1 0.0072 -0.0076 0.0055 1261 VAL 83 HG11 0.0087 -0.0079 0.0051 1262 VAL 83 HG12 0.0058 -0.0089 0.0068 1263 VAL 83 HG13 0.0083 -0.0080 0.0052 1264 VAL 83 CG2 0.0076 -0.0028 0.0028 1265 VAL 83 HG21 0.0091 -0.0031 0.0023 1266 VAL 83 HG22 0.0088 -0.0031 0.0025 1267 VAL 83 HG23 0.0065 -0.0008 0.0022 1268 VAL 83 C 0.0045 -0.0045 0.0051 1269 VAL 83 O 0.0049 -0.0066 0.0060 1270 SER 84 N 0.0083 -0.0055 0.0015 1271 SER 84 HN 0.0076 -0.0046 0.0008 1272 SER 84 CA 0.0096 -0.0053 0.0008 1273 SER 84 HA 0.0104 -0.0063 0.0017 1274 SER 84 CB 0.0085 -0.0042 0.0001 1275 SER 84 HB1 0.0078 -0.0031 -0.0009 1276 SER 84 HB2 0.0072 -0.0047 0.0011 1277 SER 84 OG 0.0098 -0.0041 -0.0004 1278 SER 84 HG1 0.0089 -0.0035 -0.0008 1279 SER 84 C 0.0113 -0.0046 -0.0005 1280 SER 84 O 0.0110 -0.0038 -0.0013 1281 ILE 85 N 0.0122 -0.0053 -0.0006 1282 ILE 85 HN 0.0127 -0.0051 -0.0005 1283 ILE 85 CA 0.0124 -0.0052 -0.0006 1284 ILE 85 HA 0.0119 -0.0053 -0.0007 1285 ILE 85 CB 0.0129 -0.0050 0.0002 1286 ILE 85 HB 0.0135 -0.0049 0.0002 1287 ILE 85 CG2 0.0131 -0.0050 0.0003 1288 ILE 85 HG21 0.0134 -0.0049 0.0009 1289 ILE 85 HG22 0.0135 -0.0049 -0.0003 1290 ILE 85 HG23 0.0124 -0.0051 0.0002 1291 ILE 85 CG1 0.0124 -0.0051 0.0011 1292 ILE 85 HG11 0.0128 -0.0050 0.0017 1293 ILE 85 HG12 0.0124 -0.0051 0.0011 1294 ILE 85 CD 0.0115 -0.0053 0.0012 1295 ILE 85 HD1 0.0111 -0.0054 0.0017 1296 ILE 85 HD2 0.0115 -0.0053 0.0013 1297 ILE 85 HD3 0.0111 -0.0055 0.0006 1298 ILE 85 C 0.0130 -0.0051 -0.0014 1299 ILE 85 O 0.0137 -0.0049 -0.0015 1300 LYS 86 N 0.0165 -0.0043 -0.0012 1301 LYS 86 HN 0.0170 -0.0048 -0.0009 1302 LYS 86 CA 0.0164 -0.0029 -0.0010 1303 LYS 86 HA 0.0161 -0.0025 -0.0013 1304 LYS 86 CB 0.0158 -0.0023 -0.0015 1305 LYS 86 HB1 0.0150 -0.0028 -0.0022 1306 LYS 86 HB2 0.0156 -0.0012 -0.0015 1307 LYS 86 CG 0.0163 -0.0026 -0.0011 1308 LYS 86 HG1 0.0169 -0.0021 -0.0005 1309 LYS 86 HG2 0.0165 -0.0037 -0.0011 1310 LYS 86 CD 0.0155 -0.0021 -0.0017 1311 LYS 86 HD1 0.0148 -0.0028 -0.0024 1312 LYS 86 HD2 0.0151 -0.0011 -0.0018 1313 LYS 86 CE 0.0159 -0.0023 -0.0014 1314 LYS 86 HE1 0.0165 -0.0016 -0.0008 1315 LYS 86 HE2 0.0162 -0.0033 -0.0013 1316 LYS 86 NZ 0.0150 -0.0020 -0.0021 1317 LYS 86 HZ1 0.0144 -0.0015 -0.0025 1318 LYS 86 HZ2 0.0148 -0.0029 -0.0025 1319 LYS 86 HZ3 0.0153 -0.0016 -0.0018 1320 LYS 86 C 0.0175 -0.0023 -0.0001 1321 LYS 86 O 0.0183 -0.0031 0.0005 1322 GLY 87 N 0.0159 -0.0036 -0.0004 1323 GLY 87 HN 0.0153 -0.0029 -0.0011 1324 GLY 87 CA 0.0166 -0.0029 0.0009 1325 GLY 87 HA1 0.0166 -0.0022 0.0011 1326 GLY 87 HA2 0.0171 -0.0038 0.0016 1327 GLY 87 C 0.0165 -0.0019 0.0010 1328 GLY 87 O 0.0160 -0.0019 0.0001 1329 HIS 88 N 0.0148 -0.0007 -0.0003 1330 HIS 88 HN 0.0164 -0.0016 0.0000 1331 HIS 88 CA 0.0149 0.0023 -0.0004 1332 HIS 88 HA 0.0144 0.0028 -0.0005 1333 HIS 88 CB 0.0179 0.0035 0.0002 1334 HIS 88 HB1 0.0184 0.0033 0.0003 1335 HIS 88 HB2 0.0193 0.0023 0.0005 1336 HIS 88 CD2 0.0193 0.0087 0.0003 1337 HIS 88 HD2 0.0204 0.0089 0.0005 1338 HIS 88 CG 0.0182 0.0065 0.0001 1339 HIS 88 NE2 0.0189 0.0110 0.0002 1340 HIS 88 HE2 0.0194 0.0130 0.0002 1341 HIS 88 ND1 0.0170 0.0073 -0.0001 1342 HIS 88 HD1 0.0161 0.0061 -0.0003 1343 HIS 88 CE1 0.0175 0.0100 -0.0001 1344 HIS 88 HE1 0.0168 0.0114 -0.0003 1345 HIS 88 C 0.0128 0.0038 -0.0009 1346 HIS 88 O 0.0119 0.0028 -0.0010 1347 HIS 89 N 0.0204 0.0119 -0.0028 1348 HIS 89 HN 0.0226 0.0120 -0.0011 1349 HIS 89 CA 0.0180 0.0123 -0.0008 1350 HIS 89 HA 0.0189 0.0127 0.0023 1351 HIS 89 CB 0.0134 0.0125 -0.0007 1352 HIS 89 HB1 0.0118 0.0128 0.0011 1353 HIS 89 HB2 0.0121 0.0120 -0.0038 1354 HIS 89 CD2 0.0106 0.0126 -0.0006 1355 HIS 89 HD2 0.0094 0.0122 -0.0035 1356 HIS 89 CG 0.0125 0.0128 0.0010 1357 HIS 89 NE2 0.0103 0.0131 0.0024 1358 HIS 89 HE2 0.0089 0.0131 0.0023 1359 HIS 89 ND1 0.0134 0.0134 0.0049 1360 HIS 89 HD1 0.0149 0.0136 0.0068 1361 HIS 89 CE1 0.0121 0.0135 0.0057 1362 HIS 89 HE1 0.0122 0.0140 0.0086 1363 HIS 89 C 0.0189 0.0120 -0.0024 1364 HIS 89 O 0.0169 0.0122 -0.0013 1365 HIS 90 N 0.0181 0.0129 -0.0009 1366 HIS 90 HN 0.0187 0.0124 0.0001 1367 HIS 90 CA 0.0177 0.0117 -0.0025 1368 HIS 90 HA 0.0182 0.0103 -0.0021 1369 HIS 90 CB 0.0173 0.0116 -0.0033 1370 HIS 90 HB1 0.0169 0.0108 -0.0046 1371 HIS 90 HB2 0.0169 0.0130 -0.0035 1372 HIS 90 CD2 0.0187 0.0112 -0.0006 1373 HIS 90 HD2 0.0187 0.0125 0.0002 1374 HIS 90 CG 0.0181 0.0107 -0.0023 1375 HIS 90 NE2 0.0192 0.0099 -0.0001 1376 HIS 90 HE2 0.0198 0.0099 0.0010 1377 HIS 90 ND1 0.0183 0.0090 -0.0027 1378 HIS 90 HD1 0.0179 0.0083 -0.0039 1379 HIS 90 CE1 0.0190 0.0086 -0.0014 1380 HIS 90 HE1 0.0193 0.0074 -0.0015 1381 HIS 90 C 0.0170 0.0118 -0.0038 1382 HIS 90 O 0.0166 0.0111 -0.0053 1383 HIS 91 N 0.0158 0.0093 -0.0065 1384 HIS 91 HN 0.0188 0.0109 -0.0051 1385 HIS 91 CA 0.0146 0.0075 -0.0067 1386 HIS 91 HA 0.0113 0.0080 -0.0089 1387 HIS 91 CB 0.0175 0.0103 -0.0057 1388 HIS 91 HB1 0.0164 0.0090 -0.0060 1389 HIS 91 HB2 0.0208 0.0098 -0.0034 1390 HIS 91 CD2 0.0204 0.0195 -0.0068 1391 HIS 91 HD2 0.0239 0.0197 -0.0046 1392 HIS 91 CG 0.0173 0.0156 -0.0075 1393 HIS 91 NE2 0.0183 0.0235 -0.0094 1394 HIS 91 HE2 0.0196 0.0269 -0.0097 1395 HIS 91 ND1 0.0134 0.0170 -0.0105 1396 HIS 91 HD1 0.0105 0.0149 -0.0117 1397 HIS 91 CE1 0.0141 0.0217 -0.0116 1398 HIS 91 HE1 0.0116 0.0241 -0.0139 1399 HIS 91 C 0.0146 0.0021 -0.0049 1400 HIS 91 O 0.0172 0.0000 -0.0026 1401 TYR 92 N 0.0141 0.0010 -0.0051 1402 TYR 92 HN 0.0119 0.0015 -0.0050 1403 TYR 92 CA 0.0143 -0.0018 -0.0062 1404 TYR 92 HA 0.0166 -0.0019 -0.0062 1405 TYR 92 CB 0.0116 -0.0022 -0.0064 1406 TYR 92 HB1 0.0115 -0.0045 -0.0072 1407 TYR 92 HB2 0.0093 -0.0017 -0.0062 1408 TYR 92 CG 0.0120 -0.0001 -0.0056 1409 TYR 92 CD1 0.0111 0.0028 -0.0045 1410 TYR 92 HD1 0.0100 0.0037 -0.0042 1411 TYR 92 CE1 0.0115 0.0047 -0.0038 1412 TYR 92 HE1 0.0108 0.0070 -0.0029 1413 TYR 92 CZ 0.0129 0.0035 -0.0042 1414 TYR 92 OH 0.0134 0.0054 -0.0035 1415 TYR 92 HH 0.0146 0.0043 -0.0039 1416 TYR 92 CD2 0.0133 -0.0013 -0.0060 1417 TYR 92 HD2 0.0140 -0.0036 -0.0069 1418 TYR 92 CE2 0.0137 0.0006 -0.0053 1419 TYR 92 HE2 0.0147 -0.0004 -0.0056 1420 TYR 92 C 0.0143 -0.0045 -0.0072 1421 TYR 92 O 0.0125 -0.0046 -0.0073 1422 ILE 93 N 0.0082 -0.0087 -0.0056 1423 ILE 93 HN 0.0084 -0.0092 -0.0054 1424 ILE 93 CA 0.0079 -0.0079 -0.0055 1425 ILE 93 HA 0.0075 -0.0075 -0.0053 1426 ILE 93 CB 0.0075 -0.0080 -0.0051 1427 ILE 93 HB 0.0079 -0.0083 -0.0053 1428 ILE 93 CG2 0.0071 -0.0085 -0.0043 1429 ILE 93 HG21 0.0068 -0.0086 -0.0039 1430 ILE 93 HG22 0.0068 -0.0082 -0.0041 1431 ILE 93 HG23 0.0074 -0.0092 -0.0043 1432 ILE 93 CG1 0.0071 -0.0071 -0.0050 1433 ILE 93 HG11 0.0067 -0.0068 -0.0047 1434 ILE 93 HG12 0.0073 -0.0066 -0.0056 1435 ILE 93 CD 0.0068 -0.0072 -0.0046 1436 ILE 93 HD1 0.0072 -0.0075 -0.0049 1437 ILE 93 HD2 0.0065 -0.0065 -0.0046 1438 ILE 93 HD3 0.0065 -0.0076 -0.0041 1439 ILE 93 C 0.0083 -0.0073 -0.0063 1440 ILE 93 O 0.0087 -0.0076 -0.0067 1441 SER 94 N 0.0061 -0.0083 -0.0090 1442 SER 94 HN 0.0057 -0.0083 -0.0089 1443 SER 94 CA 0.0067 -0.0079 -0.0093 1444 SER 94 HA 0.0071 -0.0080 -0.0094 1445 SER 94 CB 0.0070 -0.0082 -0.0093 1446 SER 94 HB1 0.0067 -0.0080 -0.0093 1447 SER 94 HB2 0.0071 -0.0088 -0.0092 1448 SER 94 OG 0.0078 -0.0079 -0.0096 1449 SER 94 HG1 0.0077 -0.0074 -0.0097 1450 SER 94 C 0.0065 -0.0070 -0.0094 1451 SER 94 O 0.0060 -0.0068 -0.0093 1452 ALA 95 N 0.0039 -0.0048 -0.0090 1453 ALA 95 HN 0.0047 -0.0057 -0.0097 1454 ALA 95 CA 0.0040 -0.0020 -0.0083 1455 ALA 95 HA 0.0028 -0.0012 -0.0074 1456 ALA 95 CB 0.0031 -0.0013 -0.0076 1457 ALA 95 HB1 0.0043 -0.0020 -0.0085 1458 ALA 95 HB2 0.0031 0.0008 -0.0070 1459 ALA 95 HB3 0.0012 -0.0023 -0.0069 1460 ALA 95 C 0.0065 -0.0006 -0.0093 1461 ALA 95 O 0.0082 -0.0014 -0.0104 1462 ASP 96 N 0.0074 0.0014 -0.0134 1463 ASP 96 HN 0.0053 0.0019 -0.0124 1464 ASP 96 CA 0.0112 0.0039 -0.0139 1465 ASP 96 HA 0.0137 0.0021 -0.0155 1466 ASP 96 CB 0.0117 0.0053 -0.0135 1467 ASP 96 HB1 0.0145 0.0073 -0.0139 1468 ASP 96 HB2 0.0091 0.0070 -0.0120 1469 ASP 96 CG 0.0116 0.0018 -0.0148 1470 ASP 96 OD1 0.0114 0.0027 -0.0144 1471 ASP 96 OD2 0.0119 -0.0017 -0.0162 1472 ASP 96 C 0.0114 0.0074 -0.0127 1473 ASP 96 O 0.0083 0.0081 -0.0113 1474 HIS 97 N 0.0147 0.0110 -0.0170 1475 HIS 97 HN 0.0187 0.0097 -0.0187 1476 HIS 97 CA 0.0145 0.0158 -0.0129 1477 HIS 97 HA 0.0110 0.0157 -0.0125 1478 HIS 97 CB 0.0206 0.0178 -0.0121 1479 HIS 97 HB1 0.0202 0.0214 -0.0090 1480 HIS 97 HB2 0.0243 0.0180 -0.0124 1481 HIS 97 CD2 0.0210 0.0149 -0.0146 1482 HIS 97 HD2 0.0177 0.0168 -0.0125 1483 HIS 97 CG 0.0226 0.0149 -0.0148 1484 HIS 97 NE2 0.0242 0.0116 -0.0179 1485 HIS 97 HE2 0.0234 0.0102 -0.0189 1486 HIS 97 ND1 0.0269 0.0118 -0.0180 1487 HIS 97 HD1 0.0289 0.0112 -0.0189 1488 HIS 97 CE1 0.0277 0.0099 -0.0198 1489 HIS 97 HE1 0.0307 0.0072 -0.0225 1490 HIS 97 C 0.0128 0.0192 -0.0097 1491 HIS 97 O 0.0105 0.0228 -0.0064 1492 HIS 98 N 0.0142 0.0175 -0.0190 1493 HIS 98 HN 0.0147 0.0156 -0.0196 1494 HIS 98 CA 0.0105 0.0234 -0.0148 1495 HIS 98 HA 0.0084 0.0224 -0.0124 1496 HIS 98 CB 0.0128 0.0312 -0.0176 1497 HIS 98 HB1 0.0150 0.0322 -0.0201 1498 HIS 98 HB2 0.0153 0.0315 -0.0204 1499 HIS 98 CD2 0.0083 0.0437 -0.0126 1500 HIS 98 HD2 0.0102 0.0457 -0.0148 1501 HIS 98 CG 0.0091 0.0375 -0.0134 1502 HIS 98 NE2 0.0044 0.0474 -0.0082 1503 HIS 98 HE2 0.0029 0.0523 -0.0066 1504 HIS 98 ND1 0.0058 0.0372 -0.0096 1505 HIS 98 HD1 0.0055 0.0332 -0.0092 1506 HIS 98 CE1 0.0030 0.0432 -0.0066 1507 HIS 98 HE1 0.0001 0.0448 -0.0032 1508 HIS 98 C 0.0069 0.0231 -0.0107 1509 HIS 98 O 0.0081 0.0202 -0.0120 1510 GLY 99 N 0.0062 0.0211 -0.0105 1511 GLY 99 HN 0.0054 0.0236 -0.0091 1512 GLY 99 CA 0.0034 0.0198 -0.0090 1513 GLY 99 HA1 0.0056 0.0198 -0.0105 1514 GLY 99 HA2 0.0013 0.0227 -0.0066 1515 GLY 99 C 0.0003 0.0146 -0.0086 1516 GLY 99 O -0.0005 0.0121 -0.0089 1517 HIS 100 N 0.0008 0.0088 -0.0099 1518 HIS 100 HN 0.0013 0.0090 -0.0099 1519 HIS 100 CA -0.0015 0.0062 -0.0106 1520 HIS 100 HA -0.0036 0.0072 -0.0101 1521 HIS 100 CB -0.0026 0.0043 -0.0111 1522 HIS 100 HB1 -0.0043 0.0024 -0.0116 1523 HIS 100 HB2 -0.0004 0.0033 -0.0116 1524 HIS 100 CD2 -0.0069 0.0082 -0.0095 1525 HIS 100 HD2 -0.0083 0.0088 -0.0092 1526 HIS 100 CG -0.0043 0.0063 -0.0103 1527 HIS 100 NE2 -0.0076 0.0092 -0.0091 1528 HIS 100 HE2 -0.0095 0.0105 -0.0086 1529 HIS 100 ND1 -0.0033 0.0061 -0.0105 1530 HIS 100 HD1 -0.0014 0.0048 -0.0110 1531 HIS 100 CE1 -0.0054 0.0078 -0.0097 1532 HIS 100 HE1 -0.0054 0.0081 -0.0097 1533 HIS 100 C -0.0002 0.0037 -0.0115 1534 HIS 100 O 0.0024 0.0024 -0.0121 1535 VAL 101 N -0.0004 -0.0001 -0.0080 1536 VAL 101 HN -0.0021 0.0006 -0.0071 1537 VAL 101 CA -0.0000 -0.0028 -0.0088 1538 VAL 101 HA 0.0019 -0.0028 -0.0097 1539 VAL 101 CB -0.0019 -0.0035 -0.0081 1540 VAL 101 HB -0.0039 -0.0032 -0.0072 1541 VAL 101 CG1 -0.0019 -0.0064 -0.0088 1542 VAL 101 HG11 -0.0024 -0.0080 -0.0089 1543 VAL 101 HG12 -0.0000 -0.0068 -0.0097 1544 VAL 101 HG13 -0.0033 -0.0067 -0.0082 1545 VAL 101 CG2 -0.0012 -0.0015 -0.0080 1546 VAL 101 HG21 0.0008 -0.0017 -0.0089 1547 VAL 101 HG22 -0.0012 0.0007 -0.0075 1548 VAL 101 HG23 -0.0025 -0.0019 -0.0075 1549 VAL 101 C -0.0003 -0.0050 -0.0092 1550 VAL 101 O -0.0018 -0.0048 -0.0085 1551 SER 102 N 0.0030 -0.0072 -0.0134 1552 SER 102 HN 0.0033 -0.0075 -0.0138 1553 SER 102 CA 0.0030 -0.0076 -0.0136 1554 SER 102 HA 0.0025 -0.0074 -0.0129 1555 SER 102 CB 0.0038 -0.0069 -0.0143 1556 SER 102 HB1 0.0039 -0.0060 -0.0141 1557 SER 102 HB2 0.0038 -0.0071 -0.0144 1558 SER 102 OG 0.0045 -0.0072 -0.0153 1559 SER 102 HG1 0.0047 -0.0067 -0.0153 1560 SER 102 C 0.0029 -0.0090 -0.0139 1561 SER 102 O 0.0024 -0.0097 -0.0136 1562 THR 103 N 0.0076 -0.0093 -0.0151 1563 THR 103 HN 0.0069 -0.0092 -0.0151 1564 THR 103 CA 0.0079 -0.0087 -0.0146 1565 THR 103 HA 0.0083 -0.0089 -0.0148 1566 THR 103 CB 0.0087 -0.0082 -0.0141 1567 THR 103 HB 0.0094 -0.0086 -0.0144 1568 THR 103 OG1 0.0091 -0.0076 -0.0136 1569 THR 103 HG1 0.0097 -0.0074 -0.0134 1570 THR 103 CG2 0.0083 -0.0077 -0.0138 1571 THR 103 HG21 0.0089 -0.0073 -0.0134 1572 THR 103 HG22 0.0080 -0.0081 -0.0141 1573 THR 103 HG23 0.0077 -0.0072 -0.0135 1574 THR 103 C 0.0070 -0.0081 -0.0143 1575 THR 103 O 0.0062 -0.0080 -0.0143 1576 LYS 104 N 0.0088 -0.0050 -0.0115 1577 LYS 104 HN 0.0095 -0.0039 -0.0118 1578 LYS 104 CA 0.0073 -0.0043 -0.0099 1579 LYS 104 HA 0.0073 -0.0047 -0.0100 1580 LYS 104 CB 0.0054 -0.0057 -0.0085 1581 LYS 104 HB1 0.0054 -0.0077 -0.0091 1582 LYS 104 HB2 0.0043 -0.0054 -0.0073 1583 LYS 104 CG 0.0050 -0.0053 -0.0080 1584 LYS 104 HG1 0.0047 -0.0035 -0.0072 1585 LYS 104 HG2 0.0063 -0.0054 -0.0092 1586 LYS 104 CD 0.0034 -0.0072 -0.0071 1587 LYS 104 HD1 0.0038 -0.0090 -0.0080 1588 LYS 104 HD2 0.0023 -0.0073 -0.0060 1589 LYS 104 CE 0.0029 -0.0066 -0.0063 1590 LYS 104 HE1 0.0025 -0.0048 -0.0055 1591 LYS 104 HE2 0.0040 -0.0066 -0.0074 1592 LYS 104 NZ 0.0012 -0.0083 -0.0053 1593 LYS 104 HZ1 0.0006 -0.0074 -0.0044 1594 LYS 104 HZ2 0.0003 -0.0090 -0.0047 1595 LYS 104 HZ3 0.0015 -0.0098 -0.0060 1596 LYS 104 C 0.0074 -0.0016 -0.0091 1597 LYS 104 O 0.0084 -0.0004 -0.0097 1598 GLU 105 N 0.0092 0.0018 -0.0071 1599 GLU 105 HN 0.0084 0.0004 -0.0065 1600 GLU 105 CA 0.0054 0.0109 -0.0081 1601 GLU 105 HA 0.0094 0.0136 -0.0101 1602 GLU 105 CB 0.0051 0.0181 -0.0098 1603 GLU 105 HB1 0.0009 0.0155 -0.0077 1604 GLU 105 HB2 0.0121 0.0184 -0.0122 1605 GLU 105 CG 0.0013 0.0280 -0.0109 1606 GLU 105 HG1 0.0053 0.0305 -0.0129 1607 GLU 105 HG2 -0.0060 0.0282 -0.0086 1608 GLU 105 CD 0.0020 0.0349 -0.0129 1609 GLU 105 OE1 0.0090 0.0395 -0.0164 1610 GLU 105 OE2 -0.0044 0.0357 -0.0109 1611 GLU 105 C -0.0041 0.0100 -0.0047 1612 GLU 105 O -0.0094 0.0052 -0.0017 1613 HIS 106 N 0.0006 0.0197 0.0008 1614 HIS 106 HN 0.0148 0.0268 0.0032 1615 HIS 106 CA -0.0047 0.0180 0.0005 1616 HIS 106 HA 0.0056 0.0287 0.0064 1617 HIS 106 CB -0.0282 0.0212 0.0073 1618 HIS 106 HB1 -0.0298 0.0207 0.0073 1619 HIS 106 HB2 -0.0403 0.0107 0.0020 1620 HIS 106 CD2 -0.0488 0.0438 0.0276 1621 HIS 106 HD2 -0.0607 0.0353 0.0237 1622 HIS 106 CG -0.0336 0.0392 0.0214 1623 HIS 106 NE2 -0.0458 0.0622 0.0403 1624 HIS 106 HE2 -0.0517 0.0695 0.0467 1625 HIS 106 ND1 -0.0214 0.0544 0.0301 1626 HIS 106 HD1 -0.0093 0.0551 0.0283 1627 HIS 106 CE1 -0.0292 0.0680 0.0414 1628 HIS 106 HE1 -0.0227 0.0820 0.0503 1629 HIS 106 C 0.0016 0.0012 -0.0129 1630 HIS 106 O -0.0009 -0.0137 -0.0231 1631 HIS 107 N 0.0077 0.0024 -0.0073 1632 HIS 107 HN 0.0070 0.0036 -0.0080 1633 HIS 107 CA 0.0071 0.0003 -0.0063 1634 HIS 107 HA 0.0088 -0.0005 -0.0057 1635 HIS 107 CB 0.0057 0.0004 -0.0065 1636 HIS 107 HB1 0.0042 0.0015 -0.0072 1637 HIS 107 HB2 0.0069 0.0012 -0.0068 1638 HIS 107 CD2 0.0024 -0.0026 -0.0053 1639 HIS 107 HD2 0.0008 -0.0019 -0.0058 1640 HIS 107 CG 0.0047 -0.0017 -0.0055 1641 HIS 107 NE2 0.0025 -0.0045 -0.0042 1642 HIS 107 HE2 0.0011 -0.0057 -0.0038 1643 HIS 107 ND1 0.0062 -0.0030 -0.0046 1644 HIS 107 HD1 0.0079 -0.0028 -0.0046 1645 HIS 107 CE1 0.0048 -0.0047 -0.0039 1646 HIS 107 HE1 0.0054 -0.0062 -0.0030 1647 HIS 107 C 0.0056 -0.0012 -0.0056 1648 HIS 107 O 0.0040 -0.0006 -0.0062 1649 ASP 108 N 0.0047 -0.0039 -0.0063 1650 ASP 108 HN 0.0057 -0.0042 -0.0064 1651 ASP 108 CA 0.0037 -0.0048 -0.0067 1652 ASP 108 HA 0.0028 -0.0046 -0.0067 1653 ASP 108 CB 0.0031 -0.0048 -0.0068 1654 ASP 108 HB1 0.0039 -0.0053 -0.0069 1655 ASP 108 HB2 0.0030 -0.0038 -0.0064 1656 ASP 108 CG 0.0018 -0.0055 -0.0071 1657 ASP 108 OD1 0.0013 -0.0062 -0.0073 1658 ASP 108 OD2 0.0013 -0.0054 -0.0070 1659 ASP 108 C 0.0042 -0.0062 -0.0072 1660 ASP 108 O 0.0055 -0.0064 -0.0072 1661 HIS 109 N 0.0073 -0.0067 -0.0051 1662 HIS 109 HN 0.0086 -0.0071 -0.0050 1663 HIS 109 CA 0.0066 -0.0059 -0.0032 1664 HIS 109 HA 0.0050 -0.0055 -0.0035 1665 HIS 109 CB 0.0067 -0.0054 -0.0015 1666 HIS 109 HB1 0.0066 -0.0049 0.0000 1667 HIS 109 HB2 0.0082 -0.0059 -0.0014 1668 HIS 109 CD2 0.0049 -0.0050 -0.0021 1669 HIS 109 HD2 0.0062 -0.0055 -0.0022 1670 HIS 109 CG 0.0050 -0.0050 -0.0018 1671 HIS 109 NE2 0.0029 -0.0045 -0.0023 1672 HIS 109 HE2 0.0024 -0.0044 -0.0026 1673 HIS 109 ND1 0.0030 -0.0043 -0.0018 1674 HIS 109 HD1 0.0025 -0.0041 -0.0017 1675 HIS 109 CE1 0.0018 -0.0041 -0.0022 1676 HIS 109 HE1 0.0001 -0.0036 -0.0023 1677 HIS 109 C 0.0076 -0.0060 -0.0025 1678 HIS 109 O 0.0068 -0.0054 -0.0015 1679 ASP 110 N 0.0078 -0.0069 -0.0082 1680 ASP 110 HN 0.0087 -0.0072 -0.0090 1681 ASP 110 CA 0.0075 -0.0060 -0.0074 1682 ASP 110 HA 0.0076 -0.0049 -0.0067 1683 ASP 110 CB 0.0086 -0.0059 -0.0079 1684 ASP 110 HB1 0.0082 -0.0054 -0.0073 1685 ASP 110 HB2 0.0085 -0.0070 -0.0087 1686 ASP 110 CG 0.0102 -0.0051 -0.0083 1687 ASP 110 OD1 0.0106 -0.0044 -0.0080 1688 ASP 110 OD2 0.0110 -0.0051 -0.0088 1689 ASP 110 C 0.0059 -0.0065 -0.0069 1690 ASP 110 O 0.0053 -0.0058 -0.0059 1691 THR 111 N 0.0077 -0.0079 -0.0051 1692 THR 111 HN 0.0071 -0.0077 -0.0053 1693 THR 111 CA 0.0083 -0.0076 -0.0051 1694 THR 111 HA 0.0089 -0.0079 -0.0049 1695 THR 111 CB 0.0084 -0.0068 -0.0056 1696 THR 111 HB 0.0090 -0.0066 -0.0055 1697 THR 111 OG1 0.0077 -0.0064 -0.0059 1698 THR 111 HG1 0.0077 -0.0066 -0.0058 1699 THR 111 CG2 0.0086 -0.0064 -0.0057 1700 THR 111 HG21 0.0080 -0.0065 -0.0058 1701 THR 111 HG22 0.0087 -0.0057 -0.0061 1702 THR 111 HG23 0.0092 -0.0066 -0.0055 1703 THR 111 C 0.0080 -0.0080 -0.0050 1704 THR 111 O 0.0084 -0.0078 -0.0050 1705 THR 112 N 0.0068 -0.0090 0.0009 1706 THR 112 HN 0.0072 -0.0097 0.0019 1707 THR 112 CA 0.0049 -0.0085 0.0014 1708 THR 112 HA 0.0047 -0.0079 0.0003 1709 THR 112 CB 0.0031 -0.0079 0.0016 1710 THR 112 HB 0.0032 -0.0085 0.0028 1711 THR 112 OG1 0.0030 -0.0070 -0.0002 1712 THR 112 HG1 0.0042 -0.0074 -0.0004 1713 THR 112 CG2 0.0011 -0.0072 0.0020 1714 THR 112 HG21 0.0010 -0.0067 0.0009 1715 THR 112 HG22 -0.0002 -0.0067 0.0020 1716 THR 112 HG23 0.0009 -0.0078 0.0035 1717 THR 112 C 0.0048 -0.0094 0.0034 1718 THR 112 O 0.0053 -0.0102 0.0048 1719 PHE 113 N 0.0022 -0.0086 0.0020 1720 PHE 113 HN 0.0017 -0.0088 0.0016 1721 PHE 113 CA 0.0022 -0.0085 0.0031 1722 PHE 113 HA 0.0027 -0.0083 0.0034 1723 PHE 113 CB 0.0025 -0.0083 0.0036 1724 PHE 113 HB1 0.0027 -0.0082 0.0045 1725 PHE 113 HB2 0.0019 -0.0085 0.0034 1726 PHE 113 CG 0.0036 -0.0081 0.0030 1727 PHE 113 CD1 0.0036 -0.0081 0.0025 1728 PHE 113 HD1 0.0029 -0.0083 0.0025 1729 PHE 113 CE1 0.0046 -0.0079 0.0020 1730 PHE 113 HE1 0.0046 -0.0080 0.0016 1731 PHE 113 CZ 0.0055 -0.0077 0.0020 1732 PHE 113 HZ 0.0062 -0.0075 0.0016 1733 PHE 113 CD2 0.0045 -0.0078 0.0030 1734 PHE 113 HD2 0.0044 -0.0078 0.0034 1735 PHE 113 CE2 0.0054 -0.0076 0.0025 1736 PHE 113 HE2 0.0061 -0.0074 0.0025 1737 PHE 113 C 0.0011 -0.0088 0.0035 1738 PHE 113 O 0.0004 -0.0090 0.0029 1739 GLU 114 N -0.0004 -0.0077 0.0111 1740 GLU 114 HN 0.0001 -0.0086 0.0114 1741 GLU 114 CA -0.0011 -0.0075 0.0114 1742 GLU 114 HA -0.0013 -0.0065 0.0109 1743 GLU 114 CB -0.0025 -0.0079 0.0125 1744 GLU 114 HB1 -0.0030 -0.0078 0.0127 1745 GLU 114 HB2 -0.0023 -0.0089 0.0130 1746 GLU 114 CG -0.0035 -0.0070 0.0125 1747 GLU 114 HG1 -0.0031 -0.0072 0.0124 1748 GLU 114 HG2 -0.0036 -0.0059 0.0118 1749 GLU 114 CD -0.0049 -0.0073 0.0134 1750 GLU 114 OE1 -0.0058 -0.0064 0.0135 1751 GLU 114 OE2 -0.0050 -0.0083 0.0142 1752 GLU 114 C -0.0002 -0.0084 0.0115 1753 GLU 114 O 0.0008 -0.0094 0.0116 1754 GLU 115 N 0.0019 -0.0060 0.0151 1755 GLU 115 HN 0.0032 -0.0066 0.0157 1756 GLU 115 CA 0.0016 -0.0053 0.0138 1757 GLU 115 HA 0.0002 -0.0054 0.0144 1758 GLU 115 CB 0.0034 -0.0057 0.0139 1759 GLU 115 HB1 0.0034 -0.0051 0.0127 1760 GLU 115 HB2 0.0049 -0.0058 0.0136 1761 GLU 115 CG 0.0035 -0.0066 0.0158 1762 GLU 115 HG1 0.0035 -0.0072 0.0170 1763 GLU 115 HG2 0.0021 -0.0065 0.0160 1764 GLU 115 CD 0.0054 -0.0070 0.0158 1765 GLU 115 OE1 0.0058 -0.0064 0.0144 1766 GLU 115 OE2 0.0065 -0.0079 0.0172 1767 GLU 115 C 0.0012 -0.0042 0.0117 1768 GLU 115 O 0.0018 -0.0040 0.0110 1769 ILE 116 N 0.0000 -0.0016 0.0115 1770 ILE 116 HN -0.0007 -0.0018 0.0124 1771 ILE 116 CA -0.0004 -0.0003 0.0095 1772 ILE 116 HA 0.0002 -0.0001 0.0086 1773 ILE 116 CB -0.0027 0.0006 0.0093 1774 ILE 116 HB -0.0034 0.0002 0.0104 1775 ILE 116 CG2 -0.0038 0.0006 0.0101 1776 ILE 116 HG21 -0.0034 -0.0004 0.0115 1777 ILE 116 HG22 -0.0055 0.0011 0.0102 1778 ILE 116 HG23 -0.0033 0.0010 0.0090 1779 ILE 116 CG1 -0.0032 0.0019 0.0073 1780 ILE 116 HG11 -0.0026 0.0022 0.0062 1781 ILE 116 HG12 -0.0024 0.0019 0.0068 1782 ILE 116 CD -0.0056 0.0027 0.0072 1783 ILE 116 HD1 -0.0063 0.0024 0.0082 1784 ILE 116 HD2 -0.0058 0.0036 0.0057 1785 ILE 116 HD3 -0.0065 0.0029 0.0076 1786 ILE 116 C 0.0009 -0.0003 0.0086 1787 ILE 116 O 0.0008 -0.0007 0.0095 1788 ILE 117 N 0.0037 0.0043 0.0067 1789 ILE 117 HN 0.0037 0.0050 0.0054 1790 ILE 117 CA 0.0062 0.0043 0.0053 1791 ILE 117 HA 0.0069 0.0030 0.0072 1792 ILE 117 CB 0.0097 0.0042 0.0036 1793 ILE 117 HB 0.0090 0.0054 0.0019 1794 ILE 117 CG2 0.0120 0.0046 0.0015 1795 ILE 117 HG21 0.0146 0.0044 0.0005 1796 ILE 117 HG22 0.0108 0.0062 -0.0005 1797 ILE 117 HG23 0.0126 0.0035 0.0031 1798 ILE 117 CG1 0.0117 0.0020 0.0061 1799 ILE 117 HG11 0.0112 0.0008 0.0084 1800 ILE 117 HG12 0.0146 0.0016 0.0051 1801 ILE 117 CD 0.0110 0.0019 0.0067 1802 ILE 117 HD1 0.0082 0.0022 0.0078 1803 ILE 117 HD2 0.0115 0.0031 0.0044 1804 ILE 117 HD3 0.0127 0.0004 0.0084 1805 ILE 117 C 0.0045 0.0062 0.0031 1806 ILE 117 O 0.0027 0.0079 0.0012 1807 ILE 118 N 0.0074 0.0066 0.0057 1808 ILE 118 HN 0.0081 0.0059 0.0063 1809 ILE 118 CA 0.0073 0.0156 -0.0005 1810 ILE 118 HA 0.0041 0.0085 0.0034 1811 ILE 118 CB 0.0025 0.0069 0.0040 1812 ILE 118 HB 0.0035 0.0069 0.0044 1813 ILE 118 CG2 -0.0001 0.0086 0.0022 1814 ILE 118 HG21 -0.0019 0.0077 0.0023 1815 ILE 118 HG22 0.0008 0.0106 0.0011 1816 ILE 118 HG23 -0.0010 0.0089 0.0017 1817 ILE 118 CG1 0.0013 0.0041 0.0057 1818 ILE 118 HG11 -0.0005 0.0033 0.0057 1819 ILE 118 HG12 0.0031 0.0029 0.0070 1820 ILE 118 CD 0.0000 0.0037 0.0056 1821 ILE 118 HD1 -0.0008 0.0016 0.0068 1822 ILE 118 HD2 -0.0019 0.0047 0.0043 1823 ILE 118 HD3 0.0018 0.0043 0.0056 1824 ILE 118 C 0.0065 0.0108 0.0025 1825 ILE 118 OT1 0.0081 0.0110 0.0028 1826 ILE 118 OT2 0.0090 0.0096 0.0040