For BMRB entry 25276:
############################################################################
For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.963 -0.457
RESID 150 (P): CA 63.495 63.495 62.290 1.205
RESID 150 (P): CB 32.085 32.085 32.966 -0.881
RESID 151 (G): N 110.953 110.953 108.560 2.393
RESID 151 (G): C 174.395 174.395 175.072 -0.677
RESID 151 (G): CA 45.294 45.294 45.207 0.087
RESID 151 (G): H 8.740 8.740 8.551 0.189
RESID 152 (S): N 115.917 115.917 115.928 -0.011
RESID 152 (S): HA 4.512 4.512 4.831 -0.319
RESID 152 (S): C 175.140 175.140 174.813 0.327
RESID 152 (S): CA 58.509 58.509 57.845 0.664
RESID 152 (S): CB 63.964 63.964 63.911 0.053
RESID 152 (S): H 8.274 8.274 8.457 -0.183
RESID 153 (E): N 122.819 122.819 121.617 1.202
RESID 153 (E): HA 4.310 4.310 4.248 0.062
RESID 153 (E): C 176.780 176.780 177.124 -0.344
RESID 153 (E): CA 57.043 57.043 57.594 -0.551
RESID 153 (E): CB 29.799 29.799 30.262 -0.463
RESID 153 (E): H 8.733 8.733 8.425 0.308
RESID 154 (D): N 120.440 120.440 117.964 2.476
RESID 154 (D): C 176.200 176.200 175.806 0.394
RESID 154 (D): CA 54.914 54.914 56.699 -1.785
RESID 154 (D): H 8.262 8.262 8.439 -0.177
RESID 155 (D): N 120.336 120.336 118.943 1.393
RESID 155 (D): HA 4.611 4.611 4.792 -0.180
RESID 155 (D): C 175.227 175.227 175.801 -0.574
RESID 155 (D): CA 54.277 54.277 53.451 0.826
RESID 155 (D): CB 41.237 41.237 42.133 -0.896
RESID 155 (D): H 8.491 8.491 8.139 0.352
RESID 156 (D): N 119.926 119.926 119.485 0.441
RESID 156 (D): HA 4.611 4.611 4.474 0.137
RESID 156 (D): CA 54.171 54.171 55.856 -1.685
RESID 156 (D): CB 41.279 41.279 41.711 -0.432
RESID 156 (D): H 7.943 7.943 8.270 -0.327
RESID 157 (I): N 119.869 119.869 120.003 -0.134
RESID 157 (I): HA 4.172 4.172 4.143 0.029
RESID 157 (I): C 173.385 173.385 175.120 -1.735
RESID 157 (I): CA 60.740 60.740 59.860 0.880
RESID 157 (I): CB 39.997 39.997 37.575 2.422
RESID 157 (I): H 8.033 8.033 7.605 0.428
RESID 158 (D): N 125.515 125.515 128.052 -2.537
RESID 158 (D): C 176.401 176.401 176.936 -0.535
RESID 158 (D): CA 52.597 52.597 53.230 -0.633
RESID 158 (D): H 8.427 8.427 8.525 -0.098
RESID 159 (L): N 123.019 123.019 126.092 -3.073
RESID 159 (L): HA 4.191 4.191 4.016 0.175
RESID 159 (L): C 177.583 177.583 176.579 1.004
RESID 159 (L): CA 54.731 54.731 57.203 -2.472
RESID 159 (L): H 8.221 8.221 8.848 -0.627
RESID 160 (F): N 112.586 112.586 115.582 -2.996
RESID 160 (F): C 176.549 176.549 176.856 -0.307
RESID 160 (F): CA 57.206 57.206 58.816 -1.611
RESID 160 (F): CB 39.472 39.472 40.720 -1.248
RESID 160 (F): H 7.953 7.953 8.077 -0.124
RESID 161 (G): N 109.713 109.713 109.154 0.559
RESID 161 (G): C 174.151 174.151 173.249 0.902
RESID 161 (G): CA 45.484 45.484 44.701 0.783
RESID 161 (G): H 7.915 7.915 8.757 -0.842
RESID 162 (S): N 115.991 115.991 119.563 -3.572
RESID 162 (S): HA 4.486 4.486 4.320 0.166
RESID 162 (S): C 174.343 174.343 175.370 -1.027
RESID 162 (S): CA 58.326 58.326 59.223 -0.897
RESID 162 (S): CB 64.088 64.088 62.797 1.291
RESID 162 (S): H 8.405 8.405 8.031 0.374
RESID 163 (D): N 122.774 122.774 126.951 -4.177
RESID 163 (D): HA 4.668 4.668 4.196 0.472
RESID 163 (D): C 175.908 175.908 177.138 -1.230
RESID 163 (D): CA 54.548 54.548 57.060 -2.513
RESID 163 (D): CB 41.338 41.338 40.119 1.219
RESID 163 (D): H 8.553 8.553 8.992 -0.439
RESID 164 (N): N 119.046 119.046 115.710 3.336
RESID 164 (N): HA 4.738 4.738 4.302 0.436
RESID 164 (N): C 175.009 175.009 174.943 0.066
RESID 164 (N): CA 52.947 52.947 55.459 -2.513
RESID 164 (N): CB 39.270 39.270 37.733 1.537
RESID 164 (N): H 8.488 8.488 8.601 -0.113
RESID 165 (E): N 121.807 121.807 118.065 3.742
RESID 165 (E): HA 4.165 4.165 4.219 -0.054
RESID 165 (E): C 177.925 177.925 178.869 -0.944
RESID 165 (E): CA 58.273 58.273 58.165 0.108
RESID 165 (E): CB 29.978 29.978 29.838 0.140
RESID 165 (E): H 8.581 8.581 8.212 0.369
RESID 166 (E): N 120.611 120.611 120.278 0.333
RESID 166 (E): HA 4.171 4.171 4.103 0.068
RESID 166 (E): C 178.201 178.201 178.091 0.110
RESID 166 (E): CA 57.975 57.975 59.227 -1.252
RESID 166 (E): CB 29.748 29.748 28.778 0.970
RESID 166 (E): H 8.365 8.365 8.762 -0.397
RESID 167 (E): N 121.500 121.500 118.772 2.728
RESID 167 (E): HA 4.141 4.141 4.197 -0.056
RESID 167 (E): C 178.386 178.386 176.694 1.692
RESID 167 (E): CA 57.936 57.936 55.948 1.988
RESID 167 (E): CB 30.221 30.221 28.878 1.343
RESID 167 (E): H 8.234 8.234 8.392 -0.158
RESID 168 (D): N 121.767 121.767 121.436 0.331
RESID 168 (D): HA 4.738 4.738 4.239 0.499
RESID 168 (D): C 178.485 178.485 177.564 0.921
RESID 168 (D): CA 52.812 52.812 57.652 -4.840
RESID 168 (D): CB 39.394 39.394 40.887 -1.493
RESID 168 (D): H 8.371 8.371 7.711 0.660
RESID 169 (K): N 123.006 123.006 118.370 4.636
RESID 169 (K): HA 4.138 4.138 3.899 0.239
RESID 169 (K): C 179.273 179.273 178.956 0.317
RESID 169 (K): CA 58.977 58.977 59.516 -0.539
RESID 169 (K): CB 32.306 32.306 31.885 0.421
RESID 169 (K): H 8.264 8.264 7.559 0.705
RESID 170 (E): N 120.238 120.238 119.550 0.688
RESID 170 (E): HA 4.133 4.133 4.272 -0.139
RESID 170 (E): C 179.453 179.453 179.032 0.421
RESID 170 (E): CA 58.929 58.929 58.009 0.920
RESID 170 (E): CB 29.591 29.591 29.712 -0.121
RESID 170 (E): H 8.204 8.204 7.808 0.396
RESID 171 (A): N 123.522 123.522 123.615 -0.093
RESID 171 (A): HA 4.084 4.084 3.964 0.120
RESID 171 (A): C 180.263 180.263 179.071 1.192
RESID 171 (A): CA 54.993 54.993 55.338 -0.345
RESID 171 (A): CB 18.331 18.331 18.346 -0.015
RESID 171 (A): H 8.279 8.279 8.408 -0.129
RESID 172 (A): N 121.911 121.911 120.200 1.711
RESID 172 (A): HA 4.198 4.198 4.008 0.190
RESID 172 (A): C 180.467 180.467 179.836 0.631
RESID 172 (A): CA 54.958 54.958 54.786 0.172
RESID 172 (A): CB 18.168 18.168 18.272 -0.104
RESID 172 (A): H 8.143 8.143 8.284 -0.141
RESID 173 (Q): N 118.931 118.931 118.413 0.518
RESID 173 (Q): HA 4.132 4.132 3.943 0.189
RESID 173 (Q): C 178.657 178.657 178.536 0.121
RESID 173 (Q): CA 58.500 58.500 59.193 -0.693
RESID 173 (Q): CB 28.348 28.348 28.637 -0.289
RESID 173 (Q): H 8.065 8.065 8.246 -0.181
RESID 174 (L): N 121.250 121.250 118.722 2.528
RESID 174 (L): HA 4.175 4.175 3.962 0.213
RESID 174 (L): C 179.040 179.040 179.108 -0.068
RESID 174 (L): CA 57.550 57.550 57.881 -0.331
RESID 174 (L): CB 42.125 42.125 41.390 0.735
RESID 174 (L): H 7.902 7.902 7.894 0.008
RESID 175 (R): N 120.509 120.509 119.694 0.815
RESID 175 (R): HA 4.058 4.058 3.880 0.178
RESID 175 (R): C 178.197 178.197 178.481 -0.284
RESID 175 (R): CA 59.700 59.700 59.679 0.021
RESID 175 (R): CB 29.972 29.972 30.148 -0.176
RESID 175 (R): H 8.056 8.056 7.631 0.425
RESID 176 (E): N 118.494 118.494 118.370 0.124
RESID 176 (E): HA 4.062 4.062 4.181 -0.119
RESID 176 (E): C 178.719 178.719 179.130 -0.411
RESID 176 (E): CA 59.258 59.258 59.105 0.153
RESID 176 (E): CB 29.422 29.422 29.051 0.371
RESID 176 (E): H 8.006 8.006 8.349 -0.343
RESID 177 (E): N 120.601 120.601 119.977 0.624
RESID 177 (E): HA 4.156 4.156 4.092 0.064
RESID 177 (E): C 176.261 176.261 179.266 -3.005
RESID 177 (E): CA 59.036 59.036 59.126 -0.090
RESID 177 (E): CB 30.149 30.149 29.551 0.598
RESID 177 (E): H 8.096 8.096 8.729 -0.633
RESID 178 (R): N 119.651 119.651 118.081 1.570
RESID 178 (R): HA 4.144 4.144 4.219 -0.075
RESID 178 (R): C 177.636 177.636 178.919 -1.283
RESID 178 (R): CA 58.541 58.541 58.771 -0.230
RESID 178 (R): CB 29.694 29.694 30.244 -0.550
RESID 178 (R): H 8.084 8.084 7.994 0.090
RESID 179 (L): N 119.216 119.216 118.747 0.469
RESID 179 (L): HA 4.114 4.114 4.295 -0.181
RESID 179 (L): C 178.586 178.586 178.248 0.338
RESID 179 (L): CA 59.309 59.309 57.702 1.607
RESID 179 (L): CB 43.504 43.504 40.977 2.527
RESID 179 (L): H 8.295 8.295 7.529 0.766
RESID 180 (R): N 119.681 119.681 120.942 -1.261
RESID 180 (R): HA 4.313 4.313 3.986 0.327
RESID 180 (R): C 179.004 179.004 178.764 0.240
RESID 180 (R): CA 57.202 57.202 59.800 -2.598
RESID 180 (R): CB 29.908 29.908 29.645 0.263
RESID 180 (R): H 8.059 8.059 7.721 0.338
RESID 181 (Q): N 119.641 119.641 118.191 1.450
RESID 181 (Q): HA 4.314 4.314 4.049 0.265
RESID 181 (Q): C 176.876 176.876 178.600 -1.724
RESID 181 (Q): CA 57.057 57.057 58.823 -1.766
RESID 181 (Q): CB 29.829 29.829 28.367 1.462
RESID 181 (Q): H 8.115 8.115 7.756 0.359
RESID 182 (Y): N 120.503 120.503 120.837 -0.334
RESID 182 (Y): HA 4.142 4.142 4.027 0.115
RESID 182 (Y): C 177.762 177.762 177.515 0.247
RESID 182 (Y): CA 58.316 58.316 61.556 -3.240
RESID 182 (Y): CB 36.915 36.915 38.342 -1.427
RESID 182 (Y): H 8.256 8.256 7.829 0.427
RESID 183 (A): N 123.019 123.019 120.814 2.205
RESID 183 (A): HA 4.159 4.159 3.905 0.254
RESID 183 (A): C 180.513 180.513 179.953 0.560
RESID 183 (A): CA 54.597 54.597 55.231 -0.634
RESID 183 (A): CB 18.309 18.309 18.122 0.187
RESID 183 (A): H 8.209 8.209 8.492 -0.283
RESID 184 (E): N 118.406 118.406 118.124 0.282
RESID 184 (E): HA 4.138 4.138 4.029 0.109
RESID 184 (E): C 179.958 179.958 179.325 0.633
RESID 184 (E): CA 58.284 58.284 59.160 -0.876
RESID 184 (E): CB 29.652 29.652 29.647 0.005
RESID 184 (E): H 7.948 7.948 8.250 -0.302
RESID 185 (K): N 119.828 119.828 117.926 1.902
RESID 185 (K): C 178.391 178.391 178.529 -0.138
RESID 185 (K): CA 59.208 59.208 58.701 0.507
RESID 185 (K): H 7.961 7.961 7.577 0.384
RESID 186 (K): N 119.929 119.929 118.701 1.228
RESID 186 (K): HA 4.158 4.158 4.154 0.004
RESID 186 (K): C 177.227 177.227 177.529 -0.302
RESID 186 (K): CA 57.408 57.408 56.857 0.551
RESID 186 (K): CB 32.791 32.791 31.338 1.453
RESID 186 (K): H 7.907 7.907 8.233 -0.326
RESID 187 (A): N 122.545 122.545 118.917 3.628
RESID 187 (A): HA 4.270 4.270 4.305 -0.035
RESID 187 (A): C 177.861 177.861 177.833 0.028
RESID 187 (A): CA 52.983 52.983 53.569 -0.586
RESID 187 (A): CB 19.042 19.042 18.479 0.563
RESID 187 (A): H 7.823 7.823 7.459 0.364
RESID 188 (K): N 119.497 119.497 117.979 1.518
RESID 188 (K): HA 4.293 4.293 4.375 -0.082
RESID 188 (K): C 176.410 176.410 176.968 -0.558
RESID 188 (K): CA 56.265 56.265 56.659 -0.394
RESID 188 (K): CB 32.916 32.916 34.471 -1.555
RESID 188 (K): H 7.923 7.923 7.656 0.267
RESID 189 (K): N 123.888 123.888 121.991 1.897
RESID 189 (K): HA 4.611 4.611 4.573 0.038
RESID 189 (K): C 174.445 174.445 174.823 -0.378
RESID 189 (K): CA 54.320 54.320 53.858 0.462
RESID 189 (K): CB 32.515 32.515 32.326 0.189
RESID 189 (K): H 8.137 8.137 8.300 -0.163
RESID 190 (P): HA 4.417 4.417 4.386 0.031
RESID 190 (P): CA 63.184 63.184 63.439 -0.255
RESID 190 (P): CB 32.141 32.141 30.153 1.988
RESID 191 (A): N 125.203 125.203 127.639 -2.436
RESID 191 (A): C 176.605 176.605 176.422 0.183
RESID 191 (A): CA 52.209 52.209 54.489 -2.280
RESID 191 (A): CB 19.198 19.198 17.636 1.562
RESID 191 (A): H 8.365 8.365 8.530 -0.165
N HA C CA CB H
RESID 151 (G): 2.393 ----- -0.677 0.087 ----- 0.189
RESID 152 (S): -0.011 -0.319 0.327 0.664 0.053 -0.183
RESID 153 (E): 1.202 0.062 -0.344 -0.551 -0.463 0.308
RESID 154 (D): 2.476 ----- 0.394 -1.785 ----- -0.177
RESID 155 (D): 1.393 -0.180 -0.574 0.826 -0.896 0.352
RESID 156 (D): 0.441 0.137 ----- -1.685 -0.432 -0.327
RESID 157 (I): -0.134 0.029 -1.735 0.880 2.422 0.428
RESID 158 (D): -2.537 ----- -0.535 -0.633 ----- -0.098
RESID 159 (L): -3.073 0.175 1.004 -2.472 ----- -0.627
RESID 160 (F): -2.996 ----- -0.307 -1.611 -1.248 -0.124
RESID 161 (G): 0.559 ----- 0.902 0.783 ----- -0.842
RESID 162 (S): -3.572 0.166 -1.027 -0.897 1.291 0.374
RESID 163 (D): -4.177 0.472 -1.230 -2.513 1.219 -0.439
RESID 164 (N): 3.336 0.436 0.066 -2.513 1.537 -0.113
RESID 165 (E): 3.742 -0.054 -0.944 0.108 0.140 0.369
RESID 166 (E): 0.333 0.068 0.110 -1.252 0.970 -0.397
RESID 167 (E): 2.728 -0.056 1.692 1.988 1.343 -0.158
RESID 168 (D): 0.331 0.499 0.921 -4.840 -1.493 0.660
RESID 169 (K): 4.636 0.239 0.317 -0.539 0.421 0.705
RESID 170 (E): 0.688 -0.139 0.421 0.920 -0.121 0.396
RESID 171 (A): -0.093 0.120 1.192 -0.345 -0.015 -0.129
RESID 172 (A): 1.711 0.190 0.631 0.172 -0.104 -0.141
RESID 173 (Q): 0.518 0.189 0.121 -0.693 -0.289 -0.181
RESID 174 (L): 2.528 0.213 -0.068 -0.331 0.735 0.008
RESID 175 (R): 0.815 0.178 -0.284 0.021 -0.176 0.425
RESID 176 (E): 0.124 -0.119 -0.411 0.153 0.371 -0.343
RESID 177 (E): 0.624 0.064 -3.005 -0.090 0.598 -0.633
RESID 178 (R): 1.570 -0.075 -1.283 -0.230 -0.550 0.090
RESID 179 (L): 0.469 -0.181 0.338 1.607 2.527 0.766
RESID 180 (R): -1.261 0.327 0.240 -2.598 0.263 0.338
RESID 181 (Q): 1.450 0.265 -1.724 -1.766 1.462 0.359
RESID 182 (Y): -0.334 0.115 0.247 -3.240 -1.427 0.427
RESID 183 (A): 2.205 0.254 0.560 -0.634 0.187 -0.283
RESID 184 (E): 0.282 0.109 0.633 -0.876 0.005 -0.302
RESID 185 (K): 1.902 ----- -0.138 0.507 ----- 0.384
RESID 186 (K): 1.228 0.004 -0.302 0.551 1.453 -0.326
RESID 187 (A): 3.628 -0.035 0.028 -0.586 0.563 0.364
RESID 188 (K): 1.518 -0.082 -0.558 -0.394 -1.555 0.267
RESID 189 (K): 1.897 0.038 -0.378 0.462 0.189 -0.163
RESID 190 (P): ----- 0.031 ----- -0.255 1.988 -----
RESID 191 (A): -2.436 ----- 0.183 -2.280 1.562 -0.165
DATA CS_STAT_INFO N RMS: 2.108 ppm Count: 40 Average Difference: -0.653 +/- 2.030 ppm
DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 39 Average Difference: -0.071 +/- 0.209 ppm
DATA CS_STAT_INFO C RMS: 0.893 ppm Count: 39 Average Difference: 0.133 +/- 0.895 ppm
DATA CS_STAT_INFO CA RMS: 1.499 ppm Count: 42 Average Difference: 0.587 +/- 1.396 ppm
DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 36 Average Difference: -0.324 +/- 1.066 ppm
DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 40 Average Difference: -0.026 +/- 0.390 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.877 -0.371
RESID 150 (P): CA 63.495 63.495 62.217 1.278
RESID 150 (P): CB 32.085 32.085 32.110 -0.025
RESID 151 (G): N 110.953 110.953 113.125 -2.172
RESID 151 (G): C 174.395 174.395 175.496 -1.101
RESID 151 (G): CA 45.294 45.294 45.275 0.019
RESID 151 (G): H 8.740 8.740 9.487 -0.747
RESID 152 (S): N 115.917 115.917 117.479 -1.562
RESID 152 (S): HA 4.512 4.512 4.622 -0.110
RESID 152 (S): C 175.140 175.140 176.565 -1.425
RESID 152 (S): CA 58.509 58.509 61.200 -2.691
RESID 152 (S): CB 63.964 63.964 62.761 1.203
RESID 152 (S): H 8.274 8.274 8.810 -0.536
RESID 153 (E): N 122.819 122.819 119.762 3.057
RESID 153 (E): HA 4.310 4.310 4.115 0.195
RESID 153 (E): C 176.780 176.780 176.728 0.052
RESID 153 (E): CA 57.043 57.043 59.186 -2.143
RESID 153 (E): CB 29.799 29.799 28.946 0.853
RESID 153 (E): H 8.733 8.733 8.503 0.230
RESID 154 (D): N 120.440 120.440 118.334 2.106
RESID 154 (D): C 176.200 176.200 177.130 -0.930
RESID 154 (D): CA 54.914 54.914 56.328 -1.414
RESID 154 (D): H 8.262 8.262 7.810 0.452
RESID 155 (D): N 120.336 120.336 117.388 2.948
RESID 155 (D): HA 4.611 4.611 4.649 -0.038
RESID 155 (D): C 175.227 175.227 177.069 -1.842
RESID 155 (D): CA 54.277 54.277 55.662 -1.385
RESID 155 (D): CB 41.237 41.237 41.628 -0.391
RESID 155 (D): H 8.491 8.491 7.862 0.629
RESID 156 (D): N 119.926 119.926 118.965 0.961
RESID 156 (D): HA 4.611 4.611 4.710 -0.099
RESID 156 (D): CA 54.171 54.171 54.863 -0.692
RESID 156 (D): CB 41.279 41.279 42.907 -1.628
RESID 156 (D): H 7.943 7.943 7.975 -0.032
RESID 157 (I): N 119.869 119.869 121.489 -1.620
RESID 157 (I): HA 4.172 4.172 4.103 0.069
RESID 157 (I): C 173.385 173.385 175.592 -2.207
RESID 157 (I): CA 60.740 60.740 60.735 0.005
RESID 157 (I): CB 39.997 39.997 38.170 1.827
RESID 157 (I): H 8.033 8.033 8.073 -0.040
RESID 158 (D): N 125.515 125.515 124.629 0.886
RESID 158 (D): C 176.401 176.401 175.347 1.054
RESID 158 (D): CA 52.597 52.597 53.966 -1.369
RESID 158 (D): H 8.427 8.427 8.489 -0.062
RESID 159 (L): N 123.019 123.019 124.103 -1.084
RESID 159 (L): HA 4.191 4.191 4.414 -0.223
RESID 159 (L): C 177.583 177.583 176.557 1.026
RESID 159 (L): CA 54.731 54.731 54.131 0.600
RESID 159 (L): H 8.221 8.221 8.071 0.150
RESID 160 (F): N 112.586 112.586 118.412 -5.826
RESID 160 (F): C 176.549 176.549 175.897 0.652
RESID 160 (F): CA 57.206 57.206 58.569 -1.363
RESID 160 (F): CB 39.472 39.472 40.246 -0.774
RESID 160 (F): H 7.953 7.953 7.715 0.238
RESID 161 (G): N 109.713 109.713 106.019 3.694
RESID 161 (G): C 174.151 174.151 174.304 -0.153
RESID 161 (G): CA 45.484 45.484 44.566 0.919
RESID 161 (G): H 7.915 7.915 8.675 -0.760
RESID 162 (S): N 115.991 115.991 117.020 -1.029
RESID 162 (S): HA 4.486 4.486 4.481 0.005
RESID 162 (S): C 174.343 174.343 173.800 0.543
RESID 162 (S): CA 58.326 58.326 59.782 -1.456
RESID 162 (S): CB 64.088 64.088 64.167 -0.079
RESID 162 (S): H 8.405 8.405 8.884 -0.479
RESID 163 (D): N 122.774 122.774 118.422 4.352
RESID 163 (D): HA 4.668 4.668 4.655 0.013
RESID 163 (D): C 175.908 175.908 174.558 1.350
RESID 163 (D): CA 54.548 54.548 53.706 0.842
RESID 163 (D): CB 41.338 41.338 42.789 -1.451
RESID 163 (D): H 8.553 8.553 7.548 1.005
RESID 164 (N): N 119.046 119.046 119.087 -0.041
RESID 164 (N): HA 4.738 4.738 4.813 -0.075
RESID 164 (N): C 175.009 175.009 176.050 -1.041
RESID 164 (N): CA 52.947 52.947 54.606 -1.659
RESID 164 (N): CB 39.270 39.270 39.260 0.010
RESID 164 (N): H 8.488 8.488 8.667 -0.179
RESID 165 (E): N 121.807 121.807 117.016 4.791
RESID 165 (E): HA 4.165 4.165 4.236 -0.070
RESID 165 (E): C 177.925 177.925 179.012 -1.087
RESID 165 (E): CA 58.273 58.273 58.298 -0.026
RESID 165 (E): CB 29.978 29.978 29.889 0.089
RESID 165 (E): H 8.581 8.581 8.632 -0.051
RESID 166 (E): N 120.611 120.611 120.005 0.606
RESID 166 (E): HA 4.171 4.171 4.187 -0.016
RESID 166 (E): C 178.201 178.201 178.469 -0.268
RESID 166 (E): CA 57.975 57.975 58.638 -0.663
RESID 166 (E): CB 29.748 29.748 29.141 0.607
RESID 166 (E): H 8.365 8.365 7.928 0.437
RESID 167 (E): N 121.500 121.500 119.077 2.423
RESID 167 (E): HA 4.141 4.141 4.261 -0.120
RESID 167 (E): C 178.386 178.386 176.825 1.561
RESID 167 (E): CA 57.936 57.936 55.818 2.118
RESID 167 (E): CB 30.221 30.221 29.266 0.955
RESID 167 (E): H 8.234 8.234 7.715 0.519
RESID 168 (D): N 121.767 121.767 120.882 0.885
RESID 168 (D): HA 4.738 4.738 4.281 0.457
RESID 168 (D): C 178.485 178.485 177.527 0.958
RESID 168 (D): CA 52.812 52.812 57.220 -4.408
RESID 168 (D): CB 39.394 39.394 41.024 -1.630
RESID 168 (D): H 8.371 8.371 7.571 0.800
RESID 169 (K): N 123.006 123.006 118.583 4.423
RESID 169 (K): HA 4.138 4.138 3.891 0.247
RESID 169 (K): C 179.273 179.273 178.921 0.352
RESID 169 (K): CA 58.977 58.977 59.420 -0.443
RESID 169 (K): CB 32.306 32.306 31.796 0.510
RESID 169 (K): H 8.264 8.264 7.604 0.660
RESID 170 (E): N 120.238 120.238 119.711 0.527
RESID 170 (E): HA 4.133 4.133 4.162 -0.029
RESID 170 (E): C 179.453 179.453 178.881 0.572
RESID 170 (E): CA 58.929 58.929 58.086 0.843
RESID 170 (E): CB 29.591 29.591 29.430 0.161
RESID 170 (E): H 8.204 8.204 7.929 0.275
RESID 171 (A): N 123.522 123.522 122.625 0.897
RESID 171 (A): HA 4.084 4.084 4.059 0.025
RESID 171 (A): C 180.263 180.263 179.365 0.898
RESID 171 (A): CA 54.993 54.993 55.114 -0.121
RESID 171 (A): CB 18.331 18.331 18.130 0.201
RESID 171 (A): H 8.279 8.279 7.663 0.616
RESID 172 (A): N 121.911 121.911 120.450 1.461
RESID 172 (A): HA 4.198 4.198 4.063 0.135
RESID 172 (A): C 180.467 180.467 179.724 0.743
RESID 172 (A): CA 54.958 54.958 54.620 0.338
RESID 172 (A): CB 18.168 18.168 18.369 -0.201
RESID 172 (A): H 8.143 8.143 7.763 0.380
RESID 173 (Q): N 118.931 118.931 118.888 0.043
RESID 173 (Q): HA 4.132 4.132 3.919 0.213
RESID 173 (Q): C 178.657 178.657 178.618 0.039
RESID 173 (Q): CA 58.500 58.500 59.205 -0.704
RESID 173 (Q): CB 28.348 28.348 28.646 -0.298
RESID 173 (Q): H 8.065 8.065 8.258 -0.193
RESID 174 (L): N 121.250 121.250 118.358 2.892
RESID 174 (L): HA 4.175 4.175 4.192 -0.017
RESID 174 (L): C 179.040 179.040 179.272 -0.232
RESID 174 (L): CA 57.550 57.550 57.347 0.203
RESID 174 (L): CB 42.125 42.125 41.502 0.624
RESID 174 (L): H 7.902 7.902 8.320 -0.418
RESID 175 (R): N 120.509 120.509 119.763 0.746
RESID 175 (R): HA 4.058 4.058 3.865 0.193
RESID 175 (R): C 178.197 178.197 178.237 -0.040
RESID 175 (R): CA 59.700 59.700 59.651 0.049
RESID 175 (R): CB 29.972 29.972 29.990 -0.018
RESID 175 (R): H 8.056 8.056 7.664 0.392
RESID 176 (E): N 118.494 118.494 118.326 0.168
RESID 176 (E): HA 4.062 4.062 4.060 0.002
RESID 176 (E): C 178.719 178.719 179.050 -0.331
RESID 176 (E): CA 59.258 59.258 59.242 0.016
RESID 176 (E): CB 29.422 29.422 29.000 0.422
RESID 176 (E): H 8.006 8.006 8.509 -0.503
RESID 177 (E): N 120.601 120.601 120.152 0.449
RESID 177 (E): HA 4.156 4.156 3.957 0.199
RESID 177 (E): C 176.261 176.261 179.037 -2.776
RESID 177 (E): CA 59.036 59.036 59.427 -0.391
RESID 177 (E): CB 30.149 30.149 29.392 0.757
RESID 177 (E): H 8.096 8.096 8.568 -0.472
RESID 178 (R): N 119.651 119.651 119.152 0.499
RESID 178 (R): HA 4.144 4.144 4.094 0.050
RESID 178 (R): C 177.636 177.636 179.029 -1.393
RESID 178 (R): CA 58.541 58.541 59.530 -0.989
RESID 178 (R): CB 29.694 29.694 30.215 -0.521
RESID 178 (R): H 8.084 8.084 7.937 0.147
RESID 179 (L): N 119.216 119.216 118.176 1.040
RESID 179 (L): HA 4.114 4.114 4.320 -0.206
RESID 179 (L): C 178.586 178.586 178.953 -0.367
RESID 179 (L): CA 59.309 59.309 57.903 1.406
RESID 179 (L): CB 43.504 43.504 40.985 2.519
RESID 179 (L): H 8.295 8.295 7.750 0.545
RESID 180 (R): N 119.681 119.681 120.730 -1.049
RESID 180 (R): HA 4.313 4.313 4.090 0.223
RESID 180 (R): C 179.004 179.004 178.984 0.020
RESID 180 (R): CA 57.202 57.202 58.430 -1.228
RESID 180 (R): CB 29.908 29.908 28.913 0.995
RESID 180 (R): H 8.059 8.059 8.431 -0.372
RESID 181 (Q): N 119.641 119.641 118.533 1.108
RESID 181 (Q): HA 4.314 4.314 4.061 0.253
RESID 181 (Q): C 176.876 176.876 178.709 -1.833
RESID 181 (Q): CA 57.057 57.057 58.574 -1.517
RESID 181 (Q): CB 29.829 29.829 28.355 1.474
RESID 181 (Q): H 8.115 8.115 8.420 -0.305
RESID 182 (Y): N 120.503 120.503 121.445 -0.942
RESID 182 (Y): HA 4.142 4.142 4.012 0.130
RESID 182 (Y): C 177.762 177.762 177.031 0.731
RESID 182 (Y): CA 58.316 58.316 61.561 -3.245
RESID 182 (Y): CB 36.915 36.915 38.146 -1.231
RESID 182 (Y): H 8.256 8.256 8.533 -0.277
RESID 183 (A): N 123.019 123.019 119.977 3.042
RESID 183 (A): HA 4.159 4.159 3.640 0.519
RESID 183 (A): C 180.513 180.513 179.699 0.814
RESID 183 (A): CA 54.597 54.597 54.900 -0.303
RESID 183 (A): CB 18.309 18.309 18.317 -0.008
RESID 183 (A): H 8.209 8.209 7.822 0.387
RESID 184 (E): N 118.406 118.406 117.561 0.845
RESID 184 (E): HA 4.138 4.138 4.006 0.132
RESID 184 (E): C 179.958 179.958 179.120 0.838
RESID 184 (E): CA 58.284 58.284 59.062 -0.778
RESID 184 (E): CB 29.652 29.652 29.578 0.074
RESID 184 (E): H 7.948 7.948 8.496 -0.548
RESID 185 (K): N 119.828 119.828 119.380 0.448
RESID 185 (K): C 178.391 178.391 178.621 -0.230
RESID 185 (K): CA 59.208 59.208 59.163 0.045
RESID 185 (K): H 7.961 7.961 8.018 -0.057
RESID 186 (K): N 119.929 119.929 119.548 0.381
RESID 186 (K): HA 4.158 4.158 4.286 -0.128
RESID 186 (K): C 177.227 177.227 178.668 -1.441
RESID 186 (K): CA 57.408 57.408 58.245 -0.837
RESID 186 (K): CB 32.791 32.791 31.893 0.898
RESID 186 (K): H 7.907 7.907 7.612 0.295
RESID 187 (A): N 122.545 122.545 120.384 2.161
RESID 187 (A): HA 4.270 4.270 4.168 0.102
RESID 187 (A): C 177.861 177.861 179.095 -1.234
RESID 187 (A): CA 52.983 52.983 54.502 -1.520
RESID 187 (A): CB 19.042 19.042 18.613 0.429
RESID 187 (A): H 7.823 7.823 8.088 -0.265
RESID 188 (K): N 119.497 119.497 118.001 1.496
RESID 188 (K): HA 4.293 4.293 4.295 -0.002
RESID 188 (K): C 176.410 176.410 176.940 -0.530
RESID 188 (K): CA 56.265 56.265 57.173 -0.908
RESID 188 (K): CB 32.916 32.916 33.221 -0.305
RESID 188 (K): H 7.923 7.923 7.700 0.223
RESID 189 (K): N 123.888 123.888 120.762 3.126
RESID 189 (K): HA 4.611 4.611 4.673 -0.062
RESID 189 (K): C 174.445 174.445 175.166 -0.721
RESID 189 (K): CA 54.320 54.320 53.482 0.838
RESID 189 (K): CB 32.515 32.515 32.874 -0.359
RESID 189 (K): H 8.137 8.137 8.241 -0.104
RESID 190 (P): HA 4.417 4.417 4.378 0.039
RESID 190 (P): CA 63.184 63.184 63.065 0.119
RESID 190 (P): CB 32.141 32.141 30.123 2.018
RESID 191 (A): N 125.203 125.203 124.411 0.792
RESID 191 (A): C 176.605 176.605 175.330 1.275
RESID 191 (A): CA 52.209 52.209 51.070 1.139
RESID 191 (A): CB 19.198 19.198 18.712 0.486
RESID 191 (A): H 8.365 8.365 8.386 -0.021
N HA C CA CB H
RESID 151 (G): -2.172 ----- -1.101 0.019 ----- -0.747
RESID 152 (S): -1.562 -0.110 -1.425 -2.691 1.203 -0.536
RESID 153 (E): 3.057 0.195 0.052 -2.143 0.853 0.230
RESID 154 (D): 2.106 ----- -0.930 -1.414 ----- 0.452
RESID 155 (D): 2.948 -0.038 -1.842 -1.385 -0.391 0.629
RESID 156 (D): 0.961 -0.099 ----- -0.692 -1.628 -0.032
RESID 157 (I): -1.620 0.069 -2.207 0.005 1.827 -0.040
RESID 158 (D): 0.886 ----- 1.054 -1.369 ----- -0.062
RESID 159 (L): -1.084 -0.223 1.026 0.600 ----- 0.150
RESID 160 (F): -5.826 ----- 0.652 -1.363 -0.774 0.238
RESID 161 (G): 3.694 ----- -0.153 0.919 ----- -0.760
RESID 162 (S): -1.029 0.005 0.543 -1.456 -0.079 -0.479
RESID 163 (D): 4.352 0.013 1.350 0.842 -1.451 1.005
RESID 164 (N): -0.041 -0.075 -1.041 -1.659 0.010 -0.179
RESID 165 (E): 4.791 -0.070 -1.087 -0.026 0.089 -0.051
RESID 166 (E): 0.606 -0.016 -0.268 -0.663 0.607 0.437
RESID 167 (E): 2.423 -0.120 1.561 2.118 0.955 0.519
RESID 168 (D): 0.885 0.457 0.958 -4.408 -1.630 0.800
RESID 169 (K): 4.423 0.247 0.352 -0.443 0.510 0.660
RESID 170 (E): 0.527 -0.029 0.572 0.843 0.161 0.275
RESID 171 (A): 0.897 0.025 0.898 -0.121 0.201 0.616
RESID 172 (A): 1.461 0.135 0.743 0.338 -0.201 0.380
RESID 173 (Q): 0.043 0.213 0.039 -0.704 -0.298 -0.193
RESID 174 (L): 2.892 -0.017 -0.232 0.203 0.624 -0.418
RESID 175 (R): 0.746 0.193 -0.040 0.049 -0.018 0.392
RESID 176 (E): 0.168 0.002 -0.331 0.016 0.422 -0.503
RESID 177 (E): 0.449 0.199 -2.776 -0.391 0.757 -0.472
RESID 178 (R): 0.499 0.050 -1.393 -0.989 -0.521 0.147
RESID 179 (L): 1.040 -0.206 -0.367 1.406 2.519 0.545
RESID 180 (R): -1.049 0.223 0.020 -1.228 0.995 -0.372
RESID 181 (Q): 1.108 0.253 -1.833 -1.517 1.474 -0.305
RESID 182 (Y): -0.942 0.130 0.731 -3.245 -1.231 -0.277
RESID 183 (A): 3.042 0.519 0.814 -0.303 -0.008 0.387
RESID 184 (E): 0.845 0.132 0.838 -0.778 0.074 -0.548
RESID 185 (K): 0.448 ----- -0.230 0.045 ----- -0.057
RESID 186 (K): 0.381 -0.128 -1.441 -0.837 0.898 0.295
RESID 187 (A): 2.161 0.102 -1.234 -1.520 0.429 -0.265
RESID 188 (K): 1.496 -0.002 -0.530 -0.908 -0.305 0.223
RESID 189 (K): 3.126 -0.062 -0.721 0.838 -0.359 -0.104
RESID 190 (P): ----- 0.039 ----- 0.119 2.018 -----
RESID 191 (A): 0.792 ----- 1.275 1.139 0.486 -0.021
DATA CS_STAT_INFO N RMS: 2.218 ppm Count: 40 Average Difference: -0.948 +/- 2.031 ppm
DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 39 Average Difference: -0.051 +/- 0.173 ppm
DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 39 Average Difference: 0.198 +/- 1.081 ppm
DATA CS_STAT_INFO CA RMS: 1.365 ppm Count: 42 Average Difference: 0.511 +/- 1.281 ppm
DATA CS_STAT_INFO CB RMS: 0.963 ppm Count: 36 Average Difference: -0.228 +/- 0.949 ppm
DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 40 Average Difference: -0.049 +/- 0.442 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.691 -0.185
RESID 150 (P): CA 63.495 63.495 63.032 0.463
RESID 150 (P): CB 32.085 32.085 32.533 -0.448
RESID 151 (G): N 110.953 110.953 106.098 4.855
RESID 151 (G): C 174.395 174.395 175.264 -0.869
RESID 151 (G): CA 45.294 45.294 46.188 -0.894
RESID 151 (G): H 8.740 8.740 8.575 0.165
RESID 152 (S): N 115.917 115.917 118.724 -2.807
RESID 152 (S): HA 4.512 4.512 4.869 -0.357
RESID 152 (S): C 175.140 175.140 174.701 0.439
RESID 152 (S): CA 58.509 58.509 57.912 0.597
RESID 152 (S): CB 63.964 63.964 64.482 -0.518
RESID 152 (S): H 8.274 8.274 8.028 0.246
RESID 153 (E): N 122.819 122.819 122.295 0.524
RESID 153 (E): HA 4.310 4.310 3.991 0.319
RESID 153 (E): C 176.780 176.780 177.414 -0.634
RESID 153 (E): CA 57.043 57.043 59.839 -2.796
RESID 153 (E): CB 29.799 29.799 29.321 0.478
RESID 153 (E): H 8.733 8.733 7.802 0.931
RESID 154 (D): N 120.440 120.440 116.439 4.001
RESID 154 (D): C 176.200 176.200 177.175 -0.975
RESID 154 (D): CA 54.914 54.914 56.558 -1.644
RESID 154 (D): H 8.262 8.262 8.664 -0.402
RESID 155 (D): N 120.336 120.336 118.109 2.227
RESID 155 (D): HA 4.611 4.611 4.665 -0.054
RESID 155 (D): C 175.227 175.227 176.249 -1.022
RESID 155 (D): CA 54.277 54.277 55.073 -0.796
RESID 155 (D): CB 41.237 41.237 42.853 -1.616
RESID 155 (D): H 8.491 8.491 7.540 0.951
RESID 156 (D): N 119.926 119.926 118.996 0.930
RESID 156 (D): HA 4.611 4.611 4.490 0.121
RESID 156 (D): CA 54.171 54.171 56.557 -2.386
RESID 156 (D): CB 41.279 41.279 41.406 -0.127
RESID 156 (D): H 7.943 7.943 8.121 -0.178
RESID 157 (I): N 119.869 119.869 118.436 1.433
RESID 157 (I): HA 4.172 4.172 4.001 0.171
RESID 157 (I): C 173.385 173.385 176.536 -3.151
RESID 157 (I): CA 60.740 60.740 63.008 -2.268
RESID 157 (I): CB 39.997 39.997 38.197 1.800
RESID 157 (I): H 8.033 8.033 7.923 0.110
RESID 158 (D): N 125.515 125.515 119.350 6.165
RESID 158 (D): C 176.401 176.401 174.887 1.514
RESID 158 (D): CA 52.597 52.597 53.618 -1.021
RESID 158 (D): H 8.427 8.427 8.245 0.182
RESID 159 (L): N 123.019 123.019 126.054 -3.035
RESID 159 (L): HA 4.191 4.191 4.604 -0.413
RESID 159 (L): C 177.583 177.583 175.485 2.098
RESID 159 (L): CA 54.731 54.731 54.282 0.449
RESID 159 (L): H 8.221 8.221 8.684 -0.463
RESID 160 (F): N 112.586 112.586 119.236 -6.650
RESID 160 (F): C 176.549 176.549 175.965 0.584
RESID 160 (F): CA 57.206 57.206 59.810 -2.604
RESID 160 (F): CB 39.472 39.472 41.719 -2.247
RESID 160 (F): H 7.953 7.953 8.083 -0.130
RESID 161 (G): N 109.713 109.713 106.743 2.970
RESID 161 (G): C 174.151 174.151 174.826 -0.675
RESID 161 (G): CA 45.484 45.484 45.847 -0.363
RESID 161 (G): H 7.915 7.915 9.002 -1.087
RESID 162 (S): N 115.991 115.991 118.001 -2.010
RESID 162 (S): HA 4.486 4.486 4.684 -0.198
RESID 162 (S): C 174.343 174.343 175.147 -0.804
RESID 162 (S): CA 58.326 58.326 59.856 -1.530
RESID 162 (S): CB 64.088 64.088 64.907 -0.819
RESID 162 (S): H 8.405 8.405 8.229 0.176
RESID 163 (D): N 122.774 122.774 117.935 4.839
RESID 163 (D): HA 4.668 4.668 4.819 -0.151
RESID 163 (D): C 175.908 175.908 176.201 -0.293
RESID 163 (D): CA 54.548 54.548 53.327 1.221
RESID 163 (D): CB 41.338 41.338 42.815 -1.477
RESID 163 (D): H 8.553 8.553 8.447 0.106
RESID 164 (N): N 119.046 119.046 117.038 2.008
RESID 164 (N): HA 4.738 4.738 4.093 0.645
RESID 164 (N): C 175.009 175.009 174.458 0.551
RESID 164 (N): CA 52.947 52.947 56.179 -3.232
RESID 164 (N): CB 39.270 39.270 36.368 2.902
RESID 164 (N): H 8.488 8.488 8.684 -0.196
RESID 165 (E): N 121.807 121.807 118.790 3.017
RESID 165 (E): HA 4.165 4.165 4.109 0.056
RESID 165 (E): C 177.925 177.925 176.768 1.157
RESID 165 (E): CA 58.273 58.273 58.285 -0.012
RESID 165 (E): CB 29.978 29.978 29.794 0.184
RESID 165 (E): H 8.581 8.581 7.522 1.059
RESID 166 (E): N 120.611 120.611 117.456 3.155
RESID 166 (E): HA 4.171 4.171 4.176 -0.005
RESID 166 (E): C 178.201 178.201 177.633 0.568
RESID 166 (E): CA 57.975 57.975 58.001 -0.026
RESID 166 (E): CB 29.748 29.748 29.110 0.638
RESID 166 (E): H 8.365 8.365 8.247 0.118
RESID 167 (E): N 121.500 121.500 119.032 2.468
RESID 167 (E): HA 4.141 4.141 4.248 -0.107
RESID 167 (E): C 178.386 178.386 177.334 1.052
RESID 167 (E): CA 57.936 57.936 55.517 2.419
RESID 167 (E): CB 30.221 30.221 28.780 1.441
RESID 167 (E): H 8.234 8.234 8.413 -0.179
RESID 168 (D): N 121.767 121.767 119.587 2.180
RESID 168 (D): HA 4.738 4.738 4.258 0.480
RESID 168 (D): C 178.485 178.485 177.759 0.726
RESID 168 (D): CA 52.812 52.812 57.284 -4.472
RESID 168 (D): CB 39.394 39.394 40.777 -1.383
RESID 168 (D): H 8.371 8.371 8.469 -0.098
RESID 169 (K): N 123.006 123.006 118.208 4.798
RESID 169 (K): HA 4.138 4.138 3.883 0.255
RESID 169 (K): C 179.273 179.273 179.011 0.262
RESID 169 (K): CA 58.977 58.977 59.321 -0.344
RESID 169 (K): CB 32.306 32.306 31.854 0.452
RESID 169 (K): H 8.264 8.264 7.940 0.324
RESID 170 (E): N 120.238 120.238 119.189 1.049
RESID 170 (E): HA 4.133 4.133 4.317 -0.184
RESID 170 (E): C 179.453 179.453 178.897 0.556
RESID 170 (E): CA 58.929 58.929 57.790 1.139
RESID 170 (E): CB 29.591 29.591 29.861 -0.270
RESID 170 (E): H 8.204 8.204 7.911 0.293
RESID 171 (A): N 123.522 123.522 123.270 0.252
RESID 171 (A): HA 4.084 4.084 3.986 0.098
RESID 171 (A): C 180.263 180.263 179.265 0.998
RESID 171 (A): CA 54.993 54.993 55.255 -0.262
RESID 171 (A): CB 18.331 18.331 18.341 -0.010
RESID 171 (A): H 8.279 8.279 8.144 0.135
RESID 172 (A): N 121.911 121.911 120.411 1.500
RESID 172 (A): HA 4.198 4.198 3.935 0.263
RESID 172 (A): C 180.467 180.467 179.376 1.091
RESID 172 (A): CA 54.958 54.958 54.779 0.180
RESID 172 (A): CB 18.168 18.168 18.675 -0.507
RESID 172 (A): H 8.143 8.143 8.027 0.116
RESID 173 (Q): N 118.931 118.931 118.978 -0.047
RESID 173 (Q): HA 4.132 4.132 3.926 0.206
RESID 173 (Q): C 178.657 178.657 178.784 -0.127
RESID 173 (Q): CA 58.500 58.500 59.304 -0.804
RESID 173 (Q): CB 28.348 28.348 28.715 -0.367
RESID 173 (Q): H 8.065 8.065 7.883 0.182
RESID 174 (L): N 121.250 121.250 118.579 2.671
RESID 174 (L): HA 4.175 4.175 3.916 0.259
RESID 174 (L): C 179.040 179.040 178.618 0.422
RESID 174 (L): CA 57.550 57.550 58.025 -0.475
RESID 174 (L): CB 42.125 42.125 41.419 0.706
RESID 174 (L): H 7.902 7.902 8.406 -0.504
RESID 175 (R): N 120.509 120.509 119.770 0.739
RESID 175 (R): HA 4.058 4.058 3.797 0.261
RESID 175 (R): C 178.197 178.197 178.277 -0.080
RESID 175 (R): CA 59.700 59.700 59.765 -0.065
RESID 175 (R): CB 29.972 29.972 30.111 -0.139
RESID 175 (R): H 8.056 8.056 7.610 0.446
RESID 176 (E): N 118.494 118.494 118.194 0.300
RESID 176 (E): HA 4.062 4.062 4.004 0.058
RESID 176 (E): C 178.719 178.719 179.198 -0.479
RESID 176 (E): CA 59.258 59.258 59.358 -0.100
RESID 176 (E): CB 29.422 29.422 28.998 0.423
RESID 176 (E): H 8.006 8.006 8.609 -0.603
RESID 177 (E): N 120.601 120.601 119.534 1.067
RESID 177 (E): HA 4.156 4.156 4.024 0.132
RESID 177 (E): C 176.261 176.261 179.100 -2.839
RESID 177 (E): CA 59.036 59.036 59.074 -0.038
RESID 177 (E): CB 30.149 30.149 29.672 0.477
RESID 177 (E): H 8.096 8.096 8.019 0.077
RESID 178 (R): N 119.651 119.651 118.757 0.894
RESID 178 (R): HA 4.144 4.144 4.124 0.020
RESID 178 (R): C 177.636 177.636 178.849 -1.213
RESID 178 (R): CA 58.541 58.541 59.527 -0.986
RESID 178 (R): CB 29.694 29.694 30.421 -0.727
RESID 178 (R): H 8.084 8.084 8.228 -0.144
RESID 179 (L): N 119.216 119.216 118.308 0.908
RESID 179 (L): HA 4.114 4.114 4.210 -0.096
RESID 179 (L): C 178.586 178.586 178.677 -0.091
RESID 179 (L): CA 59.309 59.309 57.748 1.562
RESID 179 (L): CB 43.504 43.504 40.846 2.658
RESID 179 (L): H 8.295 8.295 8.391 -0.096
RESID 180 (R): N 119.681 119.681 120.477 -0.796
RESID 180 (R): HA 4.313 4.313 4.043 0.270
RESID 180 (R): C 179.004 179.004 178.819 0.185
RESID 180 (R): CA 57.202 57.202 59.832 -2.630
RESID 180 (R): CB 29.908 29.908 29.786 0.122
RESID 180 (R): H 8.059 8.059 8.049 0.010
RESID 181 (Q): N 119.641 119.641 118.800 0.841
RESID 181 (Q): HA 4.314 4.314 4.062 0.252
RESID 181 (Q): C 176.876 176.876 178.533 -1.657
RESID 181 (Q): CA 57.057 57.057 58.614 -1.557
RESID 181 (Q): CB 29.829 29.829 28.187 1.642
RESID 181 (Q): H 8.115 8.115 7.699 0.416
RESID 182 (Y): N 120.503 120.503 121.421 -0.918
RESID 182 (Y): HA 4.142 4.142 4.027 0.115
RESID 182 (Y): C 177.762 177.762 177.399 0.363
RESID 182 (Y): CA 58.316 58.316 61.536 -3.220
RESID 182 (Y): CB 36.915 36.915 38.453 -1.538
RESID 182 (Y): H 8.256 8.256 8.001 0.255
RESID 183 (A): N 123.019 123.019 120.856 2.163
RESID 183 (A): HA 4.159 4.159 4.011 0.148
RESID 183 (A): C 180.513 180.513 179.801 0.712
RESID 183 (A): CA 54.597 54.597 55.027 -0.430
RESID 183 (A): CB 18.309 18.309 18.379 -0.070
RESID 183 (A): H 8.209 8.209 8.299 -0.090
RESID 184 (E): N 118.406 118.406 118.666 -0.260
RESID 184 (E): HA 4.138 4.138 3.977 0.161
RESID 184 (E): C 179.958 179.958 179.299 0.659
RESID 184 (E): CA 58.284 58.284 59.353 -1.069
RESID 184 (E): CB 29.652 29.652 29.710 -0.058
RESID 184 (E): H 7.948 7.948 8.492 -0.543
RESID 185 (K): N 119.828 119.828 119.241 0.587
RESID 185 (K): C 178.391 178.391 179.167 -0.776
RESID 185 (K): CA 59.208 59.208 58.799 0.409
RESID 185 (K): H 7.961 7.961 8.108 -0.147
RESID 186 (K): N 119.929 119.929 116.819 3.110
RESID 186 (K): HA 4.158 4.158 4.420 -0.262
RESID 186 (K): C 177.227 177.227 177.094 0.133
RESID 186 (K): CA 57.408 57.408 56.733 0.675
RESID 186 (K): CB 32.791 32.791 31.913 0.878
RESID 186 (K): H 7.907 7.907 7.486 0.421
RESID 187 (A): N 122.545 122.545 120.848 1.697
RESID 187 (A): HA 4.270 4.270 4.286 -0.016
RESID 187 (A): C 177.861 177.861 178.898 -1.037
RESID 187 (A): CA 52.983 52.983 53.956 -0.973
RESID 187 (A): CB 19.042 19.042 19.162 -0.120
RESID 187 (A): H 7.823 7.823 7.517 0.306
RESID 188 (K): N 119.497 119.497 118.448 1.049
RESID 188 (K): HA 4.293 4.293 4.207 0.086
RESID 188 (K): C 176.410 176.410 177.350 -0.940
RESID 188 (K): CA 56.265 56.265 57.427 -1.162
RESID 188 (K): CB 32.916 32.916 32.988 -0.072
RESID 188 (K): H 7.923 7.923 8.359 -0.436
RESID 189 (K): N 123.888 123.888 118.908 4.980
RESID 189 (K): HA 4.611 4.611 4.708 -0.097
RESID 189 (K): C 174.445 174.445 175.007 -0.562
RESID 189 (K): CA 54.320 54.320 52.944 1.376
RESID 189 (K): CB 32.515 32.515 31.927 0.588
RESID 189 (K): H 8.137 8.137 7.843 0.294
RESID 190 (P): HA 4.417 4.417 4.432 -0.015
RESID 190 (P): CA 63.184 63.184 62.870 0.314
RESID 190 (P): CB 32.141 32.141 31.391 0.750
RESID 191 (A): N 125.203 125.203 122.731 2.472
RESID 191 (A): C 176.605 176.605 175.457 1.148
RESID 191 (A): CA 52.209 52.209 51.334 0.875
RESID 191 (A): CB 19.198 19.198 20.799 -1.601
RESID 191 (A): H 8.365 8.365 7.923 0.442
N HA C CA CB H
RESID 151 (G): 4.855 ----- -0.869 -0.894 ----- 0.165
RESID 152 (S): -2.807 -0.357 0.439 0.597 -0.518 0.246
RESID 153 (E): 0.524 0.319 -0.634 -2.796 0.478 0.931
RESID 154 (D): 4.001 ----- -0.975 -1.644 ----- -0.402
RESID 155 (D): 2.227 -0.054 -1.022 -0.796 -1.616 0.951
RESID 156 (D): 0.930 0.121 ----- -2.386 -0.127 -0.178
RESID 157 (I): 1.433 0.171 -3.151 -2.268 1.800 0.110
RESID 158 (D): 6.165 ----- 1.514 -1.021 ----- 0.182
RESID 159 (L): -3.035 -0.413 2.098 0.449 ----- -0.463
RESID 160 (F): -6.650 ----- 0.584 -2.604 -2.247 -0.130
RESID 161 (G): 2.970 ----- -0.675 -0.363 ----- -1.087
RESID 162 (S): -2.010 -0.198 -0.804 -1.530 -0.819 0.176
RESID 163 (D): 4.839 -0.151 -0.293 1.221 -1.477 0.106
RESID 164 (N): 2.008 0.645 0.551 -3.232 2.902 -0.196
RESID 165 (E): 3.017 0.056 1.157 -0.012 0.184 1.059
RESID 166 (E): 3.155 -0.005 0.568 -0.026 0.638 0.118
RESID 167 (E): 2.468 -0.107 1.052 2.419 1.441 -0.179
RESID 168 (D): 2.180 0.480 0.726 -4.472 -1.383 -0.098
RESID 169 (K): 4.798 0.255 0.262 -0.344 0.452 0.324
RESID 170 (E): 1.049 -0.184 0.556 1.139 -0.270 0.293
RESID 171 (A): 0.252 0.098 0.998 -0.262 -0.010 0.135
RESID 172 (A): 1.500 0.263 1.091 0.180 -0.507 0.116
RESID 173 (Q): -0.047 0.206 -0.127 -0.804 -0.367 0.182
RESID 174 (L): 2.671 0.259 0.422 -0.475 0.706 -0.504
RESID 175 (R): 0.739 0.261 -0.080 -0.065 -0.139 0.446
RESID 176 (E): 0.300 0.058 -0.479 -0.100 0.423 -0.603
RESID 177 (E): 1.067 0.132 -2.839 -0.038 0.477 0.077
RESID 178 (R): 0.894 0.020 -1.213 -0.986 -0.727 -0.144
RESID 179 (L): 0.908 -0.096 -0.091 1.562 2.658 -0.096
RESID 180 (R): -0.796 0.270 0.185 -2.630 0.122 0.010
RESID 181 (Q): 0.841 0.252 -1.657 -1.557 1.642 0.416
RESID 182 (Y): -0.918 0.115 0.363 -3.220 -1.538 0.255
RESID 183 (A): 2.163 0.148 0.712 -0.430 -0.070 -0.090
RESID 184 (E): -0.260 0.161 0.659 -1.069 -0.058 -0.543
RESID 185 (K): 0.587 ----- -0.776 0.409 ----- -0.147
RESID 186 (K): 3.110 -0.262 0.133 0.675 0.878 0.421
RESID 187 (A): 1.697 -0.016 -1.037 -0.973 -0.120 0.306
RESID 188 (K): 1.049 0.086 -0.940 -1.162 -0.072 -0.436
RESID 189 (K): 4.980 -0.097 -0.562 1.376 0.588 0.294
RESID 190 (P): ----- -0.015 ----- 0.314 0.750 -----
RESID 191 (A): 2.472 ----- 1.148 0.875 -1.601 0.442
DATA CS_STAT_INFO N RMS: 2.766 ppm Count: 40 Average Difference: -1.383 +/- 2.426 ppm
DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 39 Average Difference: -0.108 +/- 0.253 ppm
DATA CS_STAT_INFO C RMS: 1.082 ppm Count: 39 Average Difference: 0.077 +/- 1.094 ppm
DATA CS_STAT_INFO CA RMS: 1.575 ppm Count: 42 Average Difference: 0.630 +/- 1.461 ppm
DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 36 Average Difference: -0.056 +/- 1.143 ppm
DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 40 Average Difference: -0.062 +/- 0.425 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.321 0.185
RESID 150 (P): CA 63.495 63.495 63.124 0.371
RESID 150 (P): CB 32.085 32.085 32.398 -0.313
RESID 151 (G): N 110.953 110.953 106.915 4.038
RESID 151 (G): C 174.395 174.395 174.888 -0.493
RESID 151 (G): CA 45.294 45.294 44.779 0.515
RESID 151 (G): H 8.740 8.740 7.963 0.777
RESID 152 (S): N 115.917 115.917 113.773 2.144
RESID 152 (S): HA 4.512 4.512 4.206 0.306
RESID 152 (S): C 175.140 175.140 175.742 -0.602
RESID 152 (S): CA 58.509 58.509 60.717 -2.208
RESID 152 (S): CB 63.964 63.964 62.144 1.820
RESID 152 (S): H 8.274 8.274 8.719 -0.445
RESID 153 (E): N 122.819 122.819 121.179 1.640
RESID 153 (E): HA 4.310 4.310 4.108 0.202
RESID 153 (E): C 176.780 176.780 177.284 -0.504
RESID 153 (E): CA 57.043 57.043 59.274 -2.231
RESID 153 (E): CB 29.799 29.799 29.298 0.501
RESID 153 (E): H 8.733 8.733 7.781 0.952
RESID 154 (D): N 120.440 120.440 113.635 6.805
RESID 154 (D): C 176.200 176.200 176.125 0.075
RESID 154 (D): CA 54.914 54.914 55.704 -0.790
RESID 154 (D): H 8.262 8.262 8.690 -0.428
RESID 155 (D): N 120.336 120.336 115.341 4.995
RESID 155 (D): HA 4.611 4.611 4.735 -0.124
RESID 155 (D): C 175.227 175.227 175.793 -0.566
RESID 155 (D): CA 54.277 54.277 53.582 0.695
RESID 155 (D): CB 41.237 41.237 41.729 -0.492
RESID 155 (D): H 8.491 8.491 7.571 0.920
RESID 156 (D): N 119.926 119.926 119.077 0.849
RESID 156 (D): HA 4.611 4.611 4.713 -0.102
RESID 156 (D): CA 54.171 54.171 55.065 -0.894
RESID 156 (D): CB 41.279 41.279 42.847 -1.568
RESID 156 (D): H 7.943 7.943 7.749 0.194
RESID 157 (I): N 119.869 119.869 121.518 -1.649
RESID 157 (I): HA 4.172 4.172 4.220 -0.048
RESID 157 (I): C 173.385 173.385 175.098 -1.713
RESID 157 (I): CA 60.740 60.740 59.551 1.189
RESID 157 (I): CB 39.997 39.997 36.567 3.430
RESID 157 (I): H 8.033 8.033 8.066 -0.033
RESID 158 (D): N 125.515 125.515 127.373 -1.858
RESID 158 (D): C 176.401 176.401 175.972 0.429
RESID 158 (D): CA 52.597 52.597 53.364 -0.766
RESID 158 (D): H 8.427 8.427 8.447 -0.020
RESID 159 (L): N 123.019 123.019 123.373 -0.354
RESID 159 (L): HA 4.191 4.191 4.347 -0.156
RESID 159 (L): C 177.583 177.583 176.257 1.326
RESID 159 (L): CA 54.731 54.731 55.685 -0.954
RESID 159 (L): H 8.221 8.221 8.332 -0.111
RESID 160 (F): N 112.586 112.586 116.315 -3.729
RESID 160 (F): C 176.549 176.549 175.612 0.937
RESID 160 (F): CA 57.206 57.206 58.353 -1.147
RESID 160 (F): CB 39.472 39.472 41.350 -1.878
RESID 160 (F): H 7.953 7.953 8.572 -0.619
RESID 161 (G): N 109.713 109.713 107.610 2.103
RESID 161 (G): C 174.151 174.151 174.616 -0.465
RESID 161 (G): CA 45.484 45.484 44.781 0.703
RESID 161 (G): H 7.915 7.915 8.489 -0.574
RESID 162 (S): N 115.991 115.991 116.636 -0.645
RESID 162 (S): HA 4.486 4.486 4.631 -0.145
RESID 162 (S): C 174.343 174.343 174.036 0.307
RESID 162 (S): CA 58.326 58.326 59.203 -0.877
RESID 162 (S): CB 64.088 64.088 63.789 0.299
RESID 162 (S): H 8.405 8.405 8.831 -0.426
RESID 163 (D): N 122.774 122.774 119.060 3.714
RESID 163 (D): HA 4.668 4.668 4.736 -0.068
RESID 163 (D): C 175.908 175.908 175.926 -0.018
RESID 163 (D): CA 54.548 54.548 54.584 -0.036
RESID 163 (D): CB 41.338 41.338 43.145 -1.807
RESID 163 (D): H 8.553 8.553 8.082 0.471
RESID 164 (N): N 119.046 119.046 115.781 3.265
RESID 164 (N): HA 4.738 4.738 4.552 0.186
RESID 164 (N): C 175.009 175.009 174.053 0.956
RESID 164 (N): CA 52.947 52.947 55.390 -2.443
RESID 164 (N): CB 39.270 39.270 38.458 0.812
RESID 164 (N): H 8.488 8.488 9.062 -0.574
RESID 165 (E): N 121.807 121.807 118.894 2.913
RESID 165 (E): HA 4.165 4.165 4.226 -0.061
RESID 165 (E): C 177.925 177.925 176.770 1.155
RESID 165 (E): CA 58.273 58.273 58.297 -0.024
RESID 165 (E): CB 29.978 29.978 30.038 -0.060
RESID 165 (E): H 8.581 8.581 8.578 0.003
RESID 166 (E): N 120.611 120.611 118.458 2.153
RESID 166 (E): HA 4.171 4.171 4.224 -0.053
RESID 166 (E): C 178.201 178.201 177.996 0.205
RESID 166 (E): CA 57.975 57.975 58.118 -0.144
RESID 166 (E): CB 29.748 29.748 28.990 0.758
RESID 166 (E): H 8.365 8.365 8.172 0.193
RESID 167 (E): N 121.500 121.500 119.338 2.162
RESID 167 (E): HA 4.141 4.141 4.213 -0.072
RESID 167 (E): C 178.386 178.386 177.579 0.807
RESID 167 (E): CA 57.936 57.936 55.534 2.402
RESID 167 (E): CB 30.221 30.221 28.651 1.570
RESID 167 (E): H 8.234 8.234 8.649 -0.415
RESID 168 (D): N 121.767 121.767 120.201 1.566
RESID 168 (D): HA 4.738 4.738 4.302 0.436
RESID 168 (D): C 178.485 178.485 177.660 0.825
RESID 168 (D): CA 52.812 52.812 57.237 -4.425
RESID 168 (D): CB 39.394 39.394 40.768 -1.374
RESID 168 (D): H 8.371 8.371 8.538 -0.167
RESID 169 (K): N 123.006 123.006 118.250 4.756
RESID 169 (K): HA 4.138 4.138 3.909 0.229
RESID 169 (K): C 179.273 179.273 178.844 0.429
RESID 169 (K): CA 58.977 58.977 59.471 -0.494
RESID 169 (K): CB 32.306 32.306 31.858 0.448
RESID 169 (K): H 8.264 8.264 7.653 0.611
RESID 170 (E): N 120.238 120.238 119.731 0.507
RESID 170 (E): HA 4.133 4.133 4.174 -0.041
RESID 170 (E): C 179.453 179.453 178.806 0.647
RESID 170 (E): CA 58.929 58.929 58.095 0.834
RESID 170 (E): CB 29.591 29.591 29.616 -0.026
RESID 170 (E): H 8.204 8.204 7.788 0.416
RESID 171 (A): N 123.522 123.522 123.205 0.317
RESID 171 (A): HA 4.084 4.084 3.974 0.110
RESID 171 (A): C 180.263 180.263 179.134 1.129
RESID 171 (A): CA 54.993 54.993 55.246 -0.253
RESID 171 (A): CB 18.331 18.331 18.274 0.057
RESID 171 (A): H 8.279 8.279 8.199 0.080
RESID 172 (A): N 121.911 121.911 120.338 1.573
RESID 172 (A): HA 4.198 4.198 4.059 0.139
RESID 172 (A): C 180.467 180.467 179.703 0.764
RESID 172 (A): CA 54.958 54.958 54.632 0.326
RESID 172 (A): CB 18.168 18.168 18.372 -0.204
RESID 172 (A): H 8.143 8.143 7.783 0.360
RESID 173 (Q): N 118.931 118.931 118.743 0.188
RESID 173 (Q): HA 4.132 4.132 3.925 0.207
RESID 173 (Q): C 178.657 178.657 178.622 0.035
RESID 173 (Q): CA 58.500 58.500 59.200 -0.700
RESID 173 (Q): CB 28.348 28.348 28.646 -0.298
RESID 173 (Q): H 8.065 8.065 8.191 -0.126
RESID 174 (L): N 121.250 121.250 118.554 2.696
RESID 174 (L): HA 4.175 4.175 3.933 0.242
RESID 174 (L): C 179.040 179.040 178.693 0.347
RESID 174 (L): CA 57.550 57.550 58.040 -0.490
RESID 174 (L): CB 42.125 42.125 41.354 0.771
RESID 174 (L): H 7.902 7.902 8.203 -0.301
RESID 175 (R): N 120.509 120.509 119.855 0.654
RESID 175 (R): HA 4.058 4.058 3.840 0.218
RESID 175 (R): C 178.197 178.197 178.147 0.050
RESID 175 (R): CA 59.700 59.700 59.746 -0.046
RESID 175 (R): CB 29.972 29.972 29.988 -0.016
RESID 175 (R): H 8.056 8.056 7.685 0.371
RESID 176 (E): N 118.494 118.494 118.147 0.347
RESID 176 (E): HA 4.062 4.062 4.044 0.018
RESID 176 (E): C 178.719 178.719 179.310 -0.591
RESID 176 (E): CA 59.258 59.258 59.302 -0.044
RESID 176 (E): CB 29.422 29.422 29.057 0.365
RESID 176 (E): H 8.006 8.006 8.633 -0.627
RESID 177 (E): N 120.601 120.601 120.318 0.283
RESID 177 (E): HA 4.156 4.156 4.098 0.058
RESID 177 (E): C 176.261 176.261 179.248 -2.987
RESID 177 (E): CA 59.036 59.036 59.208 -0.172
RESID 177 (E): CB 30.149 30.149 29.535 0.614
RESID 177 (E): H 8.096 8.096 8.424 -0.328
RESID 178 (R): N 119.651 119.651 119.053 0.598
RESID 178 (R): HA 4.144 4.144 4.194 -0.050
RESID 178 (R): C 177.636 177.636 179.186 -1.550
RESID 178 (R): CA 58.541 58.541 59.311 -0.770
RESID 178 (R): CB 29.694 29.694 30.412 -0.718
RESID 178 (R): H 8.084 8.084 8.331 -0.247
RESID 179 (L): N 119.216 119.216 118.504 0.712
RESID 179 (L): HA 4.114 4.114 4.283 -0.169
RESID 179 (L): C 178.586 178.586 178.312 0.274
RESID 179 (L): CA 59.309 59.309 57.980 1.329
RESID 179 (L): CB 43.504 43.504 41.066 2.438
RESID 179 (L): H 8.295 8.295 8.430 -0.135
RESID 180 (R): N 119.681 119.681 120.668 -0.987
RESID 180 (R): HA 4.313 4.313 3.974 0.339
RESID 180 (R): C 179.004 179.004 178.456 0.548
RESID 180 (R): CA 57.202 57.202 59.900 -2.698
RESID 180 (R): CB 29.908 29.908 30.131 -0.223
RESID 180 (R): H 8.059 8.059 8.117 -0.058
RESID 181 (Q): N 119.641 119.641 118.206 1.435
RESID 181 (Q): HA 4.314 4.314 4.045 0.269
RESID 181 (Q): C 176.876 176.876 178.691 -1.815
RESID 181 (Q): CA 57.057 57.057 58.749 -1.692
RESID 181 (Q): CB 29.829 29.829 28.721 1.108
RESID 181 (Q): H 8.115 8.115 8.572 -0.457
RESID 182 (Y): N 120.503 120.503 121.129 -0.626
RESID 182 (Y): HA 4.142 4.142 4.062 0.080
RESID 182 (Y): C 177.762 177.762 177.370 0.392
RESID 182 (Y): CA 58.316 58.316 61.540 -3.224
RESID 182 (Y): CB 36.915 36.915 38.286 -1.371
RESID 182 (Y): H 8.256 8.256 8.233 0.023
RESID 183 (A): N 123.019 123.019 121.356 1.663
RESID 183 (A): HA 4.159 4.159 3.901 0.258
RESID 183 (A): C 180.513 180.513 179.630 0.883
RESID 183 (A): CA 54.597 54.597 54.848 -0.251
RESID 183 (A): CB 18.309 18.309 18.348 -0.039
RESID 183 (A): H 8.209 8.209 7.928 0.281
RESID 184 (E): N 118.406 118.406 118.917 -0.511
RESID 184 (E): HA 4.138 4.138 3.953 0.185
RESID 184 (E): C 179.958 179.958 179.806 0.152
RESID 184 (E): CA 58.284 58.284 59.119 -0.835
RESID 184 (E): CB 29.652 29.652 29.638 0.014
RESID 184 (E): H 7.948 7.948 8.447 -0.499
RESID 185 (K): N 119.828 119.828 119.612 0.216
RESID 185 (K): C 178.391 178.391 178.619 -0.228
RESID 185 (K): CA 59.208 59.208 58.651 0.556
RESID 185 (K): H 7.961 7.961 8.309 -0.348
RESID 186 (K): N 119.929 119.929 116.590 3.339
RESID 186 (K): HA 4.158 4.158 4.243 -0.085
RESID 186 (K): C 177.227 177.227 176.817 0.410
RESID 186 (K): CA 57.408 57.408 56.470 0.938
RESID 186 (K): CB 32.791 32.791 31.894 0.897
RESID 186 (K): H 7.907 7.907 7.455 0.452
RESID 187 (A): N 122.545 122.545 118.380 4.165
RESID 187 (A): HA 4.270 4.270 4.415 -0.145
RESID 187 (A): C 177.861 177.861 177.545 0.316
RESID 187 (A): CA 52.983 52.983 52.802 0.181
RESID 187 (A): CB 19.042 19.042 19.003 0.039
RESID 187 (A): H 7.823 7.823 7.508 0.315
RESID 188 (K): N 119.497 119.497 118.236 1.261
RESID 188 (K): HA 4.293 4.293 4.408 -0.115
RESID 188 (K): C 176.410 176.410 176.657 -0.247
RESID 188 (K): CA 56.265 56.265 56.783 -0.518
RESID 188 (K): CB 32.916 32.916 34.554 -1.638
RESID 188 (K): H 7.923 7.923 7.539 0.384
RESID 189 (K): N 123.888 123.888 120.878 3.010
RESID 189 (K): HA 4.611 4.611 4.720 -0.108
RESID 189 (K): C 174.445 174.445 175.405 -0.960
RESID 189 (K): CA 54.320 54.320 53.006 1.314
RESID 189 (K): CB 32.515 32.515 31.834 0.681
RESID 189 (K): H 8.137 8.137 8.351 -0.214
RESID 190 (P): HA 4.417 4.417 4.349 0.068
RESID 190 (P): CA 63.184 63.184 63.182 0.002
RESID 190 (P): CB 32.141 32.141 30.304 1.837
RESID 191 (A): N 125.203 125.203 122.346 2.857
RESID 191 (A): C 176.605 176.605 175.851 0.754
RESID 191 (A): CA 52.209 52.209 50.976 1.233
RESID 191 (A): CB 19.198 19.198 20.082 -0.884
RESID 191 (A): H 8.365 8.365 7.771 0.594
N HA C CA CB H
RESID 151 (G): 4.038 ----- -0.493 0.515 ----- 0.777
RESID 152 (S): 2.144 0.306 -0.602 -2.208 1.820 -0.445
RESID 153 (E): 1.640 0.202 -0.504 -2.231 0.501 0.952
RESID 154 (D): 6.805 ----- 0.075 -0.790 ----- -0.428
RESID 155 (D): 4.995 -0.124 -0.566 0.695 -0.492 0.920
RESID 156 (D): 0.849 -0.102 ----- -0.894 -1.568 0.194
RESID 157 (I): -1.649 -0.048 -1.713 1.189 3.430 -0.033
RESID 158 (D): -1.858 ----- 0.429 -0.766 ----- -0.020
RESID 159 (L): -0.354 -0.156 1.326 -0.954 ----- -0.111
RESID 160 (F): -3.729 ----- 0.937 -1.147 -1.878 -0.619
RESID 161 (G): 2.103 ----- -0.465 0.703 ----- -0.574
RESID 162 (S): -0.645 -0.145 0.307 -0.877 0.299 -0.426
RESID 163 (D): 3.714 -0.068 -0.018 -0.036 -1.807 0.471
RESID 164 (N): 3.265 0.186 0.956 -2.443 0.812 -0.574
RESID 165 (E): 2.913 -0.061 1.155 -0.024 -0.060 0.003
RESID 166 (E): 2.153 -0.053 0.205 -0.144 0.758 0.193
RESID 167 (E): 2.162 -0.072 0.807 2.402 1.570 -0.415
RESID 168 (D): 1.566 0.436 0.825 -4.425 -1.374 -0.167
RESID 169 (K): 4.756 0.229 0.429 -0.494 0.448 0.611
RESID 170 (E): 0.507 -0.041 0.647 0.834 -0.026 0.416
RESID 171 (A): 0.317 0.110 1.129 -0.253 0.057 0.080
RESID 172 (A): 1.573 0.139 0.764 0.326 -0.204 0.360
RESID 173 (Q): 0.188 0.207 0.035 -0.700 -0.298 -0.126
RESID 174 (L): 2.696 0.242 0.347 -0.490 0.771 -0.301
RESID 175 (R): 0.654 0.218 0.050 -0.046 -0.016 0.371
RESID 176 (E): 0.347 0.018 -0.591 -0.044 0.365 -0.627
RESID 177 (E): 0.283 0.058 -2.987 -0.172 0.614 -0.328
RESID 178 (R): 0.598 -0.050 -1.550 -0.770 -0.718 -0.247
RESID 179 (L): 0.712 -0.169 0.274 1.329 2.438 -0.135
RESID 180 (R): -0.987 0.339 0.548 -2.698 -0.223 -0.058
RESID 181 (Q): 1.435 0.269 -1.815 -1.692 1.108 -0.457
RESID 182 (Y): -0.626 0.080 0.392 -3.224 -1.371 0.023
RESID 183 (A): 1.663 0.258 0.883 -0.251 -0.039 0.281
RESID 184 (E): -0.511 0.185 0.152 -0.835 0.014 -0.499
RESID 185 (K): 0.216 ----- -0.228 0.556 ----- -0.348
RESID 186 (K): 3.339 -0.085 0.410 0.938 0.897 0.452
RESID 187 (A): 4.165 -0.145 0.316 0.181 0.039 0.315
RESID 188 (K): 1.261 -0.115 -0.247 -0.518 -1.638 0.384
RESID 189 (K): 3.010 -0.108 -0.960 1.314 0.681 -0.214
RESID 190 (P): ----- 0.068 ----- 0.002 1.837 -----
RESID 191 (A): 2.857 ----- 0.754 1.233 -0.884 0.594
DATA CS_STAT_INFO N RMS: 2.517 ppm Count: 40 Average Difference: -1.464 +/- 2.073 ppm
DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 39 Average Difference: -0.090 +/- 0.181 ppm
DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 39 Average Difference: -0.036 +/- 0.912 ppm
DATA CS_STAT_INFO CA RMS: 1.374 ppm Count: 42 Average Difference: 0.394 +/- 1.332 ppm
DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 36 Average Difference: -0.154 +/- 1.182 ppm
DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 40 Average Difference: -0.006 +/- 0.438 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.751 -0.245
RESID 150 (P): CA 63.495 63.495 62.485 1.010
RESID 150 (P): CB 32.085 32.085 32.314 -0.229
RESID 151 (G): N 110.953 110.953 113.025 -2.072
RESID 151 (G): C 174.395 174.395 175.313 -0.918
RESID 151 (G): CA 45.294 45.294 45.081 0.213
RESID 151 (G): H 8.740 8.740 8.926 -0.186
RESID 152 (S): N 115.917 115.917 118.032 -2.115
RESID 152 (S): HA 4.512 4.512 4.519 -0.007
RESID 152 (S): C 175.140 175.140 173.455 1.685
RESID 152 (S): CA 58.509 58.509 59.177 -0.668
RESID 152 (S): CB 63.964 63.964 62.036 1.928
RESID 152 (S): H 8.274 8.274 8.366 -0.092
RESID 153 (E): N 122.819 122.819 118.810 4.009
RESID 153 (E): HA 4.310 4.310 4.654 -0.344
RESID 153 (E): C 176.780 176.780 176.521 0.259
RESID 153 (E): CA 57.043 57.043 56.620 0.423
RESID 153 (E): CB 29.799 29.799 30.842 -1.043
RESID 153 (E): H 8.733 8.733 7.994 0.739
RESID 154 (D): N 120.440 120.440 118.903 1.537
RESID 154 (D): C 176.200 176.200 176.237 -0.037
RESID 154 (D): CA 54.914 54.914 55.885 -0.971
RESID 154 (D): H 8.262 8.262 7.819 0.443
RESID 155 (D): N 120.336 120.336 118.611 1.725
RESID 155 (D): HA 4.611 4.611 4.684 -0.073
RESID 155 (D): C 175.227 175.227 175.281 -0.054
RESID 155 (D): CA 54.277 54.277 54.603 -0.326
RESID 155 (D): CB 41.237 41.237 41.489 -0.252
RESID 155 (D): H 8.491 8.491 8.484 0.007
RESID 156 (D): N 119.926 119.926 115.973 3.953
RESID 156 (D): HA 4.611 4.611 4.564 0.047
RESID 156 (D): CA 54.171 54.171 53.363 0.808
RESID 156 (D): CB 41.279 41.279 42.794 -1.515
RESID 156 (D): H 7.943 7.943 7.473 0.470
RESID 157 (I): N 119.869 119.869 116.383 3.486
RESID 157 (I): HA 4.172 4.172 4.280 -0.108
RESID 157 (I): C 173.385 173.385 175.219 -1.834
RESID 157 (I): CA 60.740 60.740 61.342 -0.602
RESID 157 (I): CB 39.997 39.997 39.832 0.165
RESID 157 (I): H 8.033 8.033 8.135 -0.102
RESID 158 (D): N 125.515 125.515 119.033 6.482
RESID 158 (D): C 176.401 176.401 176.584 -0.183
RESID 158 (D): CA 52.597 52.597 53.612 -1.015
RESID 158 (D): H 8.427 8.427 7.849 0.578
RESID 159 (L): N 123.019 123.019 124.720 -1.701
RESID 159 (L): HA 4.191 4.191 4.287 -0.096
RESID 159 (L): C 177.583 177.583 177.048 0.535
RESID 159 (L): CA 54.731 54.731 55.798 -1.067
RESID 159 (L): H 8.221 8.221 8.792 -0.571
RESID 160 (F): N 112.586 112.586 119.120 -6.534
RESID 160 (F): C 176.549 176.549 176.250 0.299
RESID 160 (F): CA 57.206 57.206 58.574 -1.368
RESID 160 (F): CB 39.472 39.472 39.852 -0.381
RESID 160 (F): H 7.953 7.953 8.278 -0.325
RESID 161 (G): N 109.713 109.713 108.034 1.679
RESID 161 (G): C 174.151 174.151 174.606 -0.455
RESID 161 (G): CA 45.484 45.484 44.758 0.726
RESID 161 (G): H 7.915 7.915 7.544 0.371
RESID 162 (S): N 115.991 115.991 118.631 -2.640
RESID 162 (S): HA 4.486 4.486 4.204 0.282
RESID 162 (S): C 174.343 174.343 174.938 -0.595
RESID 162 (S): CA 58.326 58.326 60.652 -2.326
RESID 162 (S): CB 64.088 64.088 63.862 0.226
RESID 162 (S): H 8.405 8.405 8.904 -0.499
RESID 163 (D): N 122.774 122.774 119.917 2.857
RESID 163 (D): HA 4.668 4.668 4.644 0.024
RESID 163 (D): C 175.908 175.908 177.089 -1.181
RESID 163 (D): CA 54.548 54.548 54.118 0.430
RESID 163 (D): CB 41.338 41.338 43.027 -1.689
RESID 163 (D): H 8.553 8.553 8.050 0.503
RESID 164 (N): N 119.046 119.046 115.085 3.961
RESID 164 (N): HA 4.738 4.738 4.345 0.393
RESID 164 (N): C 175.009 175.009 175.282 -0.273
RESID 164 (N): CA 52.947 52.947 55.863 -2.916
RESID 164 (N): CB 39.270 39.270 37.567 1.703
RESID 164 (N): H 8.488 8.488 8.587 -0.099
RESID 165 (E): N 121.807 121.807 117.530 4.277
RESID 165 (E): HA 4.165 4.165 4.214 -0.049
RESID 165 (E): C 177.925 177.925 177.688 0.237
RESID 165 (E): CA 58.273 58.273 58.475 -0.202
RESID 165 (E): CB 29.978 29.978 29.822 0.156
RESID 165 (E): H 8.581 8.581 8.051 0.530
RESID 166 (E): N 120.611 120.611 118.652 1.959
RESID 166 (E): HA 4.171 4.171 4.255 -0.084
RESID 166 (E): C 178.201 178.201 177.775 0.426
RESID 166 (E): CA 57.975 57.975 57.950 0.025
RESID 166 (E): CB 29.748 29.748 29.097 0.651
RESID 166 (E): H 8.365 8.365 7.926 0.439
RESID 167 (E): N 121.500 121.500 119.436 2.064
RESID 167 (E): HA 4.141 4.141 4.236 -0.095
RESID 167 (E): C 178.386 178.386 177.224 1.162
RESID 167 (E): CA 57.936 57.936 55.142 2.794
RESID 167 (E): CB 30.221 30.221 28.295 1.926
RESID 167 (E): H 8.234 8.234 8.550 -0.316
RESID 168 (D): N 121.767 121.767 120.458 1.309
RESID 168 (D): HA 4.738 4.738 4.203 0.535
RESID 168 (D): C 178.485 178.485 177.650 0.835
RESID 168 (D): CA 52.812 52.812 57.614 -4.802
RESID 168 (D): CB 39.394 39.394 41.020 -1.626
RESID 168 (D): H 8.371 8.371 8.223 0.148
RESID 169 (K): N 123.006 123.006 118.074 4.932
RESID 169 (K): HA 4.138 4.138 3.921 0.217
RESID 169 (K): C 179.273 179.273 179.100 0.173
RESID 169 (K): CA 58.977 58.977 59.346 -0.369
RESID 169 (K): CB 32.306 32.306 31.876 0.430
RESID 169 (K): H 8.264 8.264 8.366 -0.102
RESID 170 (E): N 120.238 120.238 119.375 0.863
RESID 170 (E): HA 4.133 4.133 4.278 -0.145
RESID 170 (E): C 179.453 179.453 178.799 0.654
RESID 170 (E): CA 58.929 58.929 57.800 1.129
RESID 170 (E): CB 29.591 29.591 29.889 -0.298
RESID 170 (E): H 8.204 8.204 8.105 0.099
RESID 171 (A): N 123.522 123.522 123.298 0.224
RESID 171 (A): HA 4.084 4.084 4.041 0.043
RESID 171 (A): C 180.263 180.263 179.240 1.023
RESID 171 (A): CA 54.993 54.993 55.248 -0.255
RESID 171 (A): CB 18.331 18.331 18.343 -0.012
RESID 171 (A): H 8.279 8.279 8.300 -0.021
RESID 172 (A): N 121.911 121.911 120.258 1.653
RESID 172 (A): HA 4.198 4.198 3.940 0.258
RESID 172 (A): C 180.467 180.467 179.474 0.993
RESID 172 (A): CA 54.958 54.958 54.848 0.110
RESID 172 (A): CB 18.168 18.168 18.656 -0.488
RESID 172 (A): H 8.143 8.143 8.125 0.018
RESID 173 (Q): N 118.931 118.931 118.869 0.062
RESID 173 (Q): HA 4.132 4.132 3.954 0.178
RESID 173 (Q): C 178.657 178.657 178.547 0.110
RESID 173 (Q): CA 58.500 58.500 59.224 -0.724
RESID 173 (Q): CB 28.348 28.348 28.686 -0.338
RESID 173 (Q): H 8.065 8.065 7.981 0.084
RESID 174 (L): N 121.250 121.250 118.488 2.762
RESID 174 (L): HA 4.175 4.175 3.959 0.216
RESID 174 (L): C 179.040 179.040 179.127 -0.087
RESID 174 (L): CA 57.550 57.550 57.840 -0.291
RESID 174 (L): CB 42.125 42.125 41.435 0.690
RESID 174 (L): H 7.902 7.902 8.286 -0.384
RESID 175 (R): N 120.509 120.509 119.655 0.854
RESID 175 (R): HA 4.058 4.058 3.901 0.157
RESID 175 (R): C 178.197 178.197 178.302 -0.105
RESID 175 (R): CA 59.700 59.700 59.642 0.058
RESID 175 (R): CB 29.972 29.972 30.119 -0.147
RESID 175 (R): H 8.056 8.056 7.646 0.410
RESID 176 (E): N 118.494 118.494 118.402 0.092
RESID 176 (E): HA 4.062 4.062 4.091 -0.029
RESID 176 (E): C 178.719 178.719 179.064 -0.345
RESID 176 (E): CA 59.258 59.258 59.282 -0.024
RESID 176 (E): CB 29.422 29.422 29.233 0.189
RESID 176 (E): H 8.006 8.006 8.431 -0.425
RESID 177 (E): N 120.601 120.601 120.003 0.598
RESID 177 (E): HA 4.156 4.156 3.961 0.195
RESID 177 (E): C 176.261 176.261 179.089 -2.828
RESID 177 (E): CA 59.036 59.036 59.540 -0.504
RESID 177 (E): CB 30.149 30.149 29.540 0.609
RESID 177 (E): H 8.096 8.096 8.830 -0.734
RESID 178 (R): N 119.651 119.651 118.194 1.457
RESID 178 (R): HA 4.144 4.144 4.148 -0.004
RESID 178 (R): C 177.636 177.636 178.938 -1.302
RESID 178 (R): CA 58.541 58.541 59.566 -1.025
RESID 178 (R): CB 29.694 29.694 30.170 -0.476
RESID 178 (R): H 8.084 8.084 7.780 0.304
RESID 179 (L): N 119.216 119.216 117.229 1.987
RESID 179 (L): HA 4.114 4.114 4.367 -0.253
RESID 179 (L): C 178.586 178.586 178.377 0.209
RESID 179 (L): CA 59.309 59.309 57.035 2.274
RESID 179 (L): CB 43.504 43.504 40.962 2.542
RESID 179 (L): H 8.295 8.295 7.385 0.910
RESID 180 (R): N 119.681 119.681 120.885 -1.204
RESID 180 (R): HA 4.313 4.313 4.039 0.274
RESID 180 (R): C 179.004 179.004 178.547 0.457
RESID 180 (R): CA 57.202 57.202 59.962 -2.760
RESID 180 (R): CB 29.908 29.908 30.201 -0.293
RESID 180 (R): H 8.059 8.059 8.616 -0.557
RESID 181 (Q): N 119.641 119.641 118.817 0.824
RESID 181 (Q): HA 4.314 4.314 4.008 0.306
RESID 181 (Q): C 176.876 176.876 178.427 -1.551
RESID 181 (Q): CA 57.057 57.057 59.049 -1.992
RESID 181 (Q): CB 29.829 29.829 28.662 1.167
RESID 181 (Q): H 8.115 8.115 8.644 -0.529
RESID 182 (Y): N 120.503 120.503 120.720 -0.217
RESID 182 (Y): HA 4.142 4.142 4.006 0.136
RESID 182 (Y): C 177.762 177.762 177.295 0.467
RESID 182 (Y): CA 58.316 58.316 61.665 -3.349
RESID 182 (Y): CB 36.915 36.915 38.312 -1.397
RESID 182 (Y): H 8.256 8.256 7.809 0.447
RESID 183 (A): N 123.019 123.019 120.656 2.363
RESID 183 (A): HA 4.159 4.159 4.015 0.144
RESID 183 (A): C 180.513 180.513 179.869 0.644
RESID 183 (A): CA 54.597 54.597 55.110 -0.513
RESID 183 (A): CB 18.309 18.309 18.207 0.102
RESID 183 (A): H 8.209 8.209 8.182 0.027
RESID 184 (E): N 118.406 118.406 118.698 -0.292
RESID 184 (E): HA 4.138 4.138 3.945 0.193
RESID 184 (E): C 179.958 179.958 179.218 0.740
RESID 184 (E): CA 58.284 58.284 59.367 -1.083
RESID 184 (E): CB 29.652 29.652 29.573 0.079
RESID 184 (E): H 7.948 7.948 8.407 -0.459
RESID 185 (K): N 119.828 119.828 119.742 0.086
RESID 185 (K): C 178.391 178.391 179.163 -0.772
RESID 185 (K): CA 59.208 59.208 59.434 -0.226
RESID 185 (K): H 7.961 7.961 8.462 -0.501
RESID 186 (K): N 119.929 119.929 115.554 4.375
RESID 186 (K): HA 4.158 4.158 4.116 0.042
RESID 186 (K): C 177.227 177.227 177.216 0.011
RESID 186 (K): CA 57.408 57.408 57.096 0.312
RESID 186 (K): CB 32.791 32.791 31.760 1.031
RESID 186 (K): H 7.907 7.907 7.845 0.062
RESID 187 (A): N 122.545 122.545 120.252 2.293
RESID 187 (A): HA 4.270 4.270 4.283 -0.013
RESID 187 (A): C 177.861 177.861 178.664 -0.803
RESID 187 (A): CA 52.983 52.983 53.703 -0.720
RESID 187 (A): CB 19.042 19.042 19.217 -0.175
RESID 187 (A): H 7.823 7.823 7.417 0.406
RESID 188 (K): N 119.497 119.497 118.018 1.479
RESID 188 (K): HA 4.293 4.293 4.214 0.079
RESID 188 (K): C 176.410 176.410 177.522 -1.112
RESID 188 (K): CA 56.265 56.265 57.315 -1.050
RESID 188 (K): CB 32.916 32.916 32.731 0.185
RESID 188 (K): H 7.923 7.923 7.702 0.221
RESID 189 (K): N 123.888 123.888 120.572 3.316
RESID 189 (K): HA 4.611 4.611 4.538 0.073
RESID 189 (K): C 174.445 174.445 174.819 -0.374
RESID 189 (K): CA 54.320 54.320 54.143 0.177
RESID 189 (K): CB 32.515 32.515 32.125 0.390
RESID 189 (K): H 8.137 8.137 7.848 0.289
RESID 190 (P): HA 4.417 4.417 4.579 -0.162
RESID 190 (P): CA 63.184 63.184 62.163 1.021
RESID 190 (P): CB 32.141 32.141 32.418 -0.277
RESID 191 (A): N 125.203 125.203 120.357 4.846
RESID 191 (A): C 176.605 176.605 178.063 -1.458
RESID 191 (A): CA 52.209 52.209 53.488 -1.279
RESID 191 (A): CB 19.198 19.198 18.548 0.650
RESID 191 (A): H 8.365 8.365 8.090 0.275
N HA C CA CB H
RESID 151 (G): -2.072 ----- -0.918 0.213 ----- -0.186
RESID 152 (S): -2.115 -0.007 1.685 -0.668 1.928 -0.092
RESID 153 (E): 4.009 -0.344 0.259 0.423 -1.043 0.739
RESID 154 (D): 1.537 ----- -0.037 -0.971 ----- 0.443
RESID 155 (D): 1.725 -0.073 -0.054 -0.326 -0.252 0.007
RESID 156 (D): 3.953 0.047 ----- 0.808 -1.515 0.470
RESID 157 (I): 3.486 -0.108 -1.834 -0.602 0.165 -0.102
RESID 158 (D): 6.482 ----- -0.183 -1.015 ----- 0.578
RESID 159 (L): -1.701 -0.096 0.535 -1.067 ----- -0.571
RESID 160 (F): -6.534 ----- 0.299 -1.368 -0.381 -0.325
RESID 161 (G): 1.679 ----- -0.455 0.726 ----- 0.371
RESID 162 (S): -2.640 0.282 -0.595 -2.326 0.226 -0.499
RESID 163 (D): 2.857 0.024 -1.181 0.430 -1.689 0.503
RESID 164 (N): 3.961 0.393 -0.273 -2.916 1.703 -0.099
RESID 165 (E): 4.277 -0.049 0.237 -0.202 0.156 0.530
RESID 166 (E): 1.959 -0.084 0.426 0.025 0.651 0.439
RESID 167 (E): 2.064 -0.095 1.162 2.794 1.926 -0.316
RESID 168 (D): 1.309 0.535 0.835 -4.802 -1.626 0.148
RESID 169 (K): 4.932 0.217 0.173 -0.369 0.430 -0.102
RESID 170 (E): 0.863 -0.145 0.654 1.129 -0.298 0.099
RESID 171 (A): 0.224 0.043 1.023 -0.255 -0.012 -0.021
RESID 172 (A): 1.653 0.258 0.993 0.110 -0.488 0.018
RESID 173 (Q): 0.062 0.178 0.110 -0.724 -0.338 0.084
RESID 174 (L): 2.762 0.216 -0.087 -0.291 0.690 -0.384
RESID 175 (R): 0.854 0.157 -0.105 0.058 -0.147 0.410
RESID 176 (E): 0.092 -0.029 -0.345 -0.024 0.189 -0.425
RESID 177 (E): 0.598 0.195 -2.828 -0.504 0.609 -0.734
RESID 178 (R): 1.457 -0.004 -1.302 -1.025 -0.476 0.304
RESID 179 (L): 1.987 -0.253 0.209 2.274 2.542 0.910
RESID 180 (R): -1.204 0.274 0.457 -2.760 -0.293 -0.557
RESID 181 (Q): 0.824 0.306 -1.551 -1.992 1.167 -0.529
RESID 182 (Y): -0.217 0.136 0.467 -3.349 -1.397 0.447
RESID 183 (A): 2.363 0.144 0.644 -0.513 0.102 0.027
RESID 184 (E): -0.292 0.193 0.740 -1.083 0.079 -0.459
RESID 185 (K): 0.086 ----- -0.772 -0.226 ----- -0.501
RESID 186 (K): 4.375 0.042 0.011 0.312 1.031 0.062
RESID 187 (A): 2.293 -0.013 -0.803 -0.720 -0.175 0.406
RESID 188 (K): 1.479 0.079 -1.112 -1.050 0.185 0.221
RESID 189 (K): 3.316 0.073 -0.374 0.177 0.390 0.289
RESID 190 (P): ----- -0.162 ----- 1.021 -0.277 -----
RESID 191 (A): 4.846 ----- -1.458 -1.279 0.650 0.275
DATA CS_STAT_INFO N RMS: 2.823 ppm Count: 40 Average Difference: -1.440 +/- 2.460 ppm
DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 39 Average Difference: -0.058 +/- 0.182 ppm
DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 39 Average Difference: 0.137 +/- 0.918 ppm
DATA CS_STAT_INFO CA RMS: 1.469 ppm Count: 42 Average Difference: 0.498 +/- 1.399 ppm
DATA CS_STAT_INFO CB RMS: 0.963 ppm Count: 36 Average Difference: -0.116 +/- 0.970 ppm
DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 40 Average Difference: -0.047 +/- 0.410 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.887 -0.381
RESID 150 (P): CA 63.495 63.495 62.374 1.121
RESID 150 (P): CB 32.085 32.085 31.848 0.237
RESID 151 (G): N 110.953 110.953 112.579 -1.626
RESID 151 (G): C 174.395 174.395 174.800 -0.405
RESID 151 (G): CA 45.294 45.294 46.093 -0.799
RESID 151 (G): H 8.740 8.740 8.534 0.206
RESID 152 (S): N 115.917 115.917 114.278 1.639
RESID 152 (S): HA 4.512 4.512 4.704 -0.192
RESID 152 (S): C 175.140 175.140 174.591 0.549
RESID 152 (S): CA 58.509 58.509 58.240 0.268
RESID 152 (S): CB 63.964 63.964 63.856 0.108
RESID 152 (S): H 8.274 8.274 8.210 0.064
RESID 153 (E): N 122.819 122.819 122.235 0.584
RESID 153 (E): HA 4.310 4.310 4.128 0.182
RESID 153 (E): C 176.780 176.780 176.816 -0.036
RESID 153 (E): CA 57.043 57.043 58.823 -1.780
RESID 153 (E): CB 29.799 29.799 29.617 0.182
RESID 153 (E): H 8.733 8.733 8.326 0.407
RESID 154 (D): N 120.440 120.440 117.460 2.980
RESID 154 (D): C 176.200 176.200 177.256 -1.056
RESID 154 (D): CA 54.914 54.914 56.881 -1.967
RESID 154 (D): H 8.262 8.262 8.224 0.038
RESID 155 (D): N 120.336 120.336 119.577 0.759
RESID 155 (D): HA 4.611 4.611 4.381 0.230
RESID 155 (D): C 175.227 175.227 177.308 -2.081
RESID 155 (D): CA 54.277 54.277 55.830 -1.552
RESID 155 (D): CB 41.237 41.237 41.002 0.235
RESID 155 (D): H 8.491 8.491 8.567 -0.076
RESID 156 (D): N 119.926 119.926 119.138 0.788
RESID 156 (D): HA 4.611 4.611 4.440 0.171
RESID 156 (D): CA 54.171 54.171 56.172 -2.002
RESID 156 (D): CB 41.279 41.279 41.148 0.131
RESID 156 (D): H 7.943 7.943 7.662 0.281
RESID 157 (I): N 119.869 119.869 120.223 -0.354
RESID 157 (I): HA 4.172 4.172 4.117 0.055
RESID 157 (I): C 173.385 173.385 175.190 -1.805
RESID 157 (I): CA 60.740 60.740 59.609 1.131
RESID 157 (I): CB 39.997 39.997 36.379 3.618
RESID 157 (I): H 8.033 8.033 7.507 0.526
RESID 158 (D): N 125.515 125.515 127.447 -1.932
RESID 158 (D): C 176.401 176.401 176.094 0.307
RESID 158 (D): CA 52.597 52.597 53.864 -1.267
RESID 158 (D): H 8.427 8.427 8.267 0.160
RESID 159 (L): N 123.019 123.019 125.028 -2.009
RESID 159 (L): HA 4.191 4.191 4.379 -0.188
RESID 159 (L): C 177.583 177.583 175.987 1.596
RESID 159 (L): CA 54.731 54.731 54.434 0.297
RESID 159 (L): H 8.221 8.221 8.293 -0.072
RESID 160 (F): N 112.586 112.586 117.008 -4.422
RESID 160 (F): C 176.549 176.549 176.686 -0.137
RESID 160 (F): CA 57.206 57.206 58.482 -1.276
RESID 160 (F): CB 39.472 39.472 39.423 0.049
RESID 160 (F): H 7.953 7.953 7.720 0.233
RESID 161 (G): N 109.713 109.713 107.315 2.398
RESID 161 (G): C 174.151 174.151 174.147 0.004
RESID 161 (G): CA 45.484 45.484 45.035 0.449
RESID 161 (G): H 7.915 7.915 8.681 -0.766
RESID 162 (S): N 115.991 115.991 115.177 0.814
RESID 162 (S): HA 4.486 4.486 4.477 0.009
RESID 162 (S): C 174.343 174.343 173.834 0.509
RESID 162 (S): CA 58.326 58.326 59.901 -1.575
RESID 162 (S): CB 64.088 64.088 63.752 0.336
RESID 162 (S): H 8.405 8.405 8.730 -0.325
RESID 163 (D): N 122.774 122.774 118.619 4.155
RESID 163 (D): HA 4.668 4.668 4.768 -0.100
RESID 163 (D): C 175.908 175.908 174.877 1.031
RESID 163 (D): CA 54.548 54.548 53.407 1.141
RESID 163 (D): CB 41.338 41.338 42.471 -1.133
RESID 163 (D): H 8.553 8.553 7.756 0.797
RESID 164 (N): N 119.046 119.046 118.771 0.275
RESID 164 (N): HA 4.738 4.738 4.508 0.230
RESID 164 (N): C 175.009 175.009 175.873 -0.864
RESID 164 (N): CA 52.947 52.947 55.289 -2.342
RESID 164 (N): CB 39.270 39.270 39.247 0.023
RESID 164 (N): H 8.488 8.488 8.703 -0.215
RESID 165 (E): N 121.807 121.807 117.109 4.698
RESID 165 (E): HA 4.165 4.165 4.196 -0.031
RESID 165 (E): C 177.925 177.925 177.196 0.729
RESID 165 (E): CA 58.273 58.273 58.100 0.173
RESID 165 (E): CB 29.978 29.978 29.774 0.204
RESID 165 (E): H 8.581 8.581 8.756 -0.175
RESID 166 (E): N 120.611 120.611 118.551 2.060
RESID 166 (E): HA 4.171 4.171 4.243 -0.072
RESID 166 (E): C 178.201 178.201 178.254 -0.053
RESID 166 (E): CA 57.975 57.975 57.737 0.238
RESID 166 (E): CB 29.748 29.748 29.471 0.277
RESID 166 (E): H 8.365 8.365 7.930 0.435
RESID 167 (E): N 121.500 121.500 120.317 1.183
RESID 167 (E): HA 4.141 4.141 4.264 -0.123
RESID 167 (E): C 178.386 178.386 177.590 0.796
RESID 167 (E): CA 57.936 57.936 56.267 1.669
RESID 167 (E): CB 30.221 30.221 29.216 1.005
RESID 167 (E): H 8.234 8.234 7.872 0.362
RESID 168 (D): N 121.767 121.767 119.568 2.199
RESID 168 (D): HA 4.738 4.738 4.297 0.441
RESID 168 (D): C 178.485 178.485 177.747 0.738
RESID 168 (D): CA 52.812 52.812 57.224 -4.412
RESID 168 (D): CB 39.394 39.394 40.842 -1.448
RESID 168 (D): H 8.371 8.371 8.608 -0.237
RESID 169 (K): N 123.006 123.006 118.418 4.588
RESID 169 (K): HA 4.138 4.138 3.926 0.212
RESID 169 (K): C 179.273 179.273 178.993 0.280
RESID 169 (K): CA 58.977 58.977 59.178 -0.201
RESID 169 (K): CB 32.306 32.306 31.686 0.620
RESID 169 (K): H 8.264 8.264 7.842 0.422
RESID 170 (E): N 120.238 120.238 119.357 0.881
RESID 170 (E): HA 4.133 4.133 4.281 -0.148
RESID 170 (E): C 179.453 179.453 178.562 0.891
RESID 170 (E): CA 58.929 58.929 57.588 1.341
RESID 170 (E): CB 29.591 29.591 29.725 -0.134
RESID 170 (E): H 8.204 8.204 8.074 0.130
RESID 171 (A): N 123.522 123.522 123.109 0.413
RESID 171 (A): HA 4.084 4.084 3.991 0.093
RESID 171 (A): C 180.263 180.263 179.304 0.959
RESID 171 (A): CA 54.993 54.993 55.227 -0.234
RESID 171 (A): CB 18.331 18.331 18.285 0.046
RESID 171 (A): H 8.279 8.279 7.684 0.595
RESID 172 (A): N 121.911 121.911 120.712 1.199
RESID 172 (A): HA 4.198 4.198 3.932 0.266
RESID 172 (A): C 180.467 180.467 179.352 1.115
RESID 172 (A): CA 54.958 54.958 54.829 0.129
RESID 172 (A): CB 18.168 18.168 18.606 -0.438
RESID 172 (A): H 8.143 8.143 7.978 0.165
RESID 173 (Q): N 118.931 118.931 118.938 -0.007
RESID 173 (Q): HA 4.132 4.132 3.918 0.214
RESID 173 (Q): C 178.657 178.657 178.725 -0.068
RESID 173 (Q): CA 58.500 58.500 59.085 -0.585
RESID 173 (Q): CB 28.348 28.348 28.651 -0.303
RESID 173 (Q): H 8.065 8.065 7.667 0.398
RESID 174 (L): N 121.250 121.250 118.634 2.616
RESID 174 (L): HA 4.175 4.175 3.969 0.206
RESID 174 (L): C 179.040 179.040 178.586 0.454
RESID 174 (L): CA 57.550 57.550 58.027 -0.477
RESID 174 (L): CB 42.125 42.125 41.416 0.709
RESID 174 (L): H 7.902 7.902 8.637 -0.735
RESID 175 (R): N 120.509 120.509 119.721 0.788
RESID 175 (R): HA 4.058 4.058 3.843 0.215
RESID 175 (R): C 178.197 178.197 178.141 0.056
RESID 175 (R): CA 59.700 59.700 59.756 -0.056
RESID 175 (R): CB 29.972 29.972 29.964 0.008
RESID 175 (R): H 8.056 8.056 7.727 0.329
RESID 176 (E): N 118.494 118.494 117.989 0.505
RESID 176 (E): HA 4.062 4.062 4.055 0.007
RESID 176 (E): C 178.719 178.719 179.113 -0.394
RESID 176 (E): CA 59.258 59.258 59.293 -0.035
RESID 176 (E): CB 29.422 29.422 28.987 0.435
RESID 176 (E): H 8.006 8.006 8.521 -0.515
RESID 177 (E): N 120.601 120.601 120.546 0.055
RESID 177 (E): HA 4.156 4.156 4.009 0.147
RESID 177 (E): C 176.261 176.261 179.096 -2.835
RESID 177 (E): CA 59.036 59.036 59.419 -0.383
RESID 177 (E): CB 30.149 30.149 29.637 0.512
RESID 177 (E): H 8.096 8.096 8.204 -0.108
RESID 178 (R): N 119.651 119.651 119.571 0.080
RESID 178 (R): HA 4.144 4.144 4.060 0.084
RESID 178 (R): C 177.636 177.636 179.189 -1.553
RESID 178 (R): CA 58.541 58.541 59.647 -1.106
RESID 178 (R): CB 29.694 29.694 30.250 -0.556
RESID 178 (R): H 8.084 8.084 8.563 -0.479
RESID 179 (L): N 119.216 119.216 117.177 2.039
RESID 179 (L): HA 4.114 4.114 4.243 -0.129
RESID 179 (L): C 178.586 178.586 178.628 -0.042
RESID 179 (L): CA 59.309 59.309 58.226 1.083
RESID 179 (L): CB 43.504 43.504 41.053 2.451
RESID 179 (L): H 8.295 8.295 7.980 0.315
RESID 180 (R): N 119.681 119.681 119.294 0.387
RESID 180 (R): HA 4.313 4.313 4.166 0.147
RESID 180 (R): C 179.004 179.004 178.533 0.471
RESID 180 (R): CA 57.202 57.202 58.889 -1.687
RESID 180 (R): CB 29.908 29.908 29.644 0.264
RESID 180 (R): H 8.059 8.059 8.480 -0.421
RESID 181 (Q): N 119.641 119.641 120.296 -0.655
RESID 181 (Q): HA 4.314 4.314 4.283 0.031
RESID 181 (Q): C 176.876 176.876 178.606 -1.730
RESID 181 (Q): CA 57.057 57.057 58.594 -1.538
RESID 181 (Q): CB 29.829 29.829 28.151 1.678
RESID 181 (Q): H 8.115 8.115 8.695 -0.580
RESID 182 (Y): N 120.503 120.503 121.487 -0.984
RESID 182 (Y): HA 4.142 4.142 4.035 0.107
RESID 182 (Y): C 177.762 177.762 177.250 0.512
RESID 182 (Y): CA 58.316 58.316 61.833 -3.517
RESID 182 (Y): CB 36.915 36.915 38.264 -1.349
RESID 182 (Y): H 8.256 8.256 8.395 -0.139
RESID 183 (A): N 123.019 123.019 120.690 2.329
RESID 183 (A): HA 4.159 4.159 4.020 0.139
RESID 183 (A): C 180.513 180.513 179.790 0.723
RESID 183 (A): CA 54.597 54.597 55.288 -0.691
RESID 183 (A): CB 18.309 18.309 18.180 0.129
RESID 183 (A): H 8.209 8.209 7.925 0.284
RESID 184 (E): N 118.406 118.406 118.811 -0.405
RESID 184 (E): HA 4.138 4.138 3.963 0.175
RESID 184 (E): C 179.958 179.958 179.635 0.323
RESID 184 (E): CA 58.284 58.284 59.664 -1.381
RESID 184 (E): CB 29.652 29.652 29.655 -0.003
RESID 184 (E): H 7.948 7.948 8.561 -0.613
RESID 185 (K): N 119.828 119.828 116.470 3.358
RESID 185 (K): C 178.391 178.391 178.706 -0.315
RESID 185 (K): CA 59.208 59.208 56.938 2.270
RESID 185 (K): H 7.961 7.961 8.314 -0.353
RESID 186 (K): N 119.929 119.929 119.465 0.464
RESID 186 (K): HA 4.158 4.158 4.176 -0.018
RESID 186 (K): C 177.227 177.227 179.386 -2.159
RESID 186 (K): CA 57.408 57.408 58.046 -0.638
RESID 186 (K): CB 32.791 32.791 32.083 0.708
RESID 186 (K): H 7.907 7.907 7.846 0.061
RESID 187 (A): N 122.545 122.545 122.374 0.171
RESID 187 (A): HA 4.270 4.270 4.275 -0.005
RESID 187 (A): C 177.861 177.861 178.755 -0.894
RESID 187 (A): CA 52.983 52.983 54.641 -1.658
RESID 187 (A): CB 19.042 19.042 18.919 0.123
RESID 187 (A): H 7.823 7.823 8.150 -0.327
RESID 188 (K): N 119.497 119.497 116.932 2.565
RESID 188 (K): HA 4.293 4.293 4.554 -0.261
RESID 188 (K): C 176.410 176.410 175.273 1.137
RESID 188 (K): CA 56.265 56.265 54.599 1.666
RESID 188 (K): CB 32.916 32.916 32.026 0.890
RESID 188 (K): H 7.923 7.923 7.712 0.211
RESID 189 (K): N 123.888 123.888 121.833 2.055
RESID 189 (K): HA 4.611 4.611 4.471 0.140
RESID 189 (K): C 174.445 174.445 175.163 -0.718
RESID 189 (K): CA 54.320 54.320 54.914 -0.594
RESID 189 (K): CB 32.515 32.515 32.917 -0.402
RESID 189 (K): H 8.137 8.137 7.280 0.857
RESID 190 (P): HA 4.417 4.417 4.413 0.004
RESID 190 (P): CA 63.184 63.184 62.975 0.209
RESID 190 (P): CB 32.141 32.141 30.350 1.791
RESID 191 (A): N 125.203 125.203 127.672 -2.469
RESID 191 (A): C 176.605 176.605 176.232 0.373
RESID 191 (A): CA 52.209 52.209 51.513 0.696
RESID 191 (A): CB 19.198 19.198 19.129 0.069
RESID 191 (A): H 8.365 8.365 8.190 0.175
N HA C CA CB H
RESID 151 (G): -1.626 ----- -0.405 -0.799 ----- 0.206
RESID 152 (S): 1.639 -0.192 0.549 0.268 0.108 0.064
RESID 153 (E): 0.584 0.182 -0.036 -1.780 0.182 0.407
RESID 154 (D): 2.980 ----- -1.056 -1.967 ----- 0.038
RESID 155 (D): 0.759 0.230 -2.081 -1.552 0.235 -0.076
RESID 156 (D): 0.788 0.171 ----- -2.002 0.131 0.281
RESID 157 (I): -0.354 0.055 -1.805 1.131 3.618 0.526
RESID 158 (D): -1.932 ----- 0.307 -1.267 ----- 0.160
RESID 159 (L): -2.009 -0.188 1.596 0.297 ----- -0.072
RESID 160 (F): -4.422 ----- -0.137 -1.276 0.049 0.233
RESID 161 (G): 2.398 ----- 0.004 0.449 ----- -0.766
RESID 162 (S): 0.814 0.009 0.509 -1.575 0.336 -0.325
RESID 163 (D): 4.155 -0.100 1.031 1.141 -1.133 0.797
RESID 164 (N): 0.275 0.230 -0.864 -2.342 0.023 -0.215
RESID 165 (E): 4.698 -0.031 0.729 0.173 0.204 -0.175
RESID 166 (E): 2.060 -0.072 -0.053 0.238 0.277 0.435
RESID 167 (E): 1.183 -0.123 0.796 1.669 1.005 0.362
RESID 168 (D): 2.199 0.441 0.738 -4.412 -1.448 -0.237
RESID 169 (K): 4.588 0.212 0.280 -0.201 0.620 0.422
RESID 170 (E): 0.881 -0.148 0.891 1.341 -0.134 0.130
RESID 171 (A): 0.413 0.093 0.959 -0.234 0.046 0.595
RESID 172 (A): 1.199 0.266 1.115 0.129 -0.438 0.165
RESID 173 (Q): -0.007 0.214 -0.068 -0.585 -0.303 0.398
RESID 174 (L): 2.616 0.206 0.454 -0.477 0.709 -0.735
RESID 175 (R): 0.788 0.215 0.056 -0.056 0.008 0.329
RESID 176 (E): 0.505 0.007 -0.394 -0.035 0.435 -0.515
RESID 177 (E): 0.055 0.147 -2.835 -0.383 0.512 -0.108
RESID 178 (R): 0.080 0.084 -1.553 -1.106 -0.556 -0.479
RESID 179 (L): 2.039 -0.129 -0.042 1.083 2.451 0.315
RESID 180 (R): 0.387 0.147 0.471 -1.687 0.264 -0.421
RESID 181 (Q): -0.655 0.031 -1.730 -1.538 1.678 -0.580
RESID 182 (Y): -0.984 0.107 0.512 -3.517 -1.349 -0.139
RESID 183 (A): 2.329 0.139 0.723 -0.691 0.129 0.284
RESID 184 (E): -0.405 0.175 0.323 -1.381 -0.003 -0.613
RESID 185 (K): 3.358 ----- -0.315 2.270 ----- -0.353
RESID 186 (K): 0.464 -0.018 -2.159 -0.638 0.708 0.061
RESID 187 (A): 0.171 -0.005 -0.894 -1.658 0.123 -0.327
RESID 188 (K): 2.565 -0.261 1.137 1.666 0.890 0.211
RESID 189 (K): 2.055 0.140 -0.718 -0.594 -0.402 0.857
RESID 190 (P): ----- 0.004 ----- 0.209 1.791 -----
RESID 191 (A): -2.469 ----- 0.373 0.696 0.069 0.175
DATA CS_STAT_INFO N RMS: 2.064 ppm Count: 40 Average Difference: -0.854 +/- 1.903 ppm
DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 39 Average Difference: -0.056 +/- 0.166 ppm
DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 39 Average Difference: 0.092 +/- 1.036 ppm
DATA CS_STAT_INFO CA RMS: 1.454 ppm Count: 42 Average Difference: 0.473 +/- 1.391 ppm
DATA CS_STAT_INFO CB RMS: 0.990 ppm Count: 36 Average Difference: -0.308 +/- 0.954 ppm
DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 40 Average Difference: -0.033 +/- 0.406 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.618 -0.112
RESID 150 (P): CA 63.495 63.495 62.314 1.181
RESID 150 (P): CB 32.085 32.085 30.880 1.205
RESID 151 (G): N 110.953 110.953 109.740 1.213
RESID 151 (G): C 174.395 174.395 175.122 -0.727
RESID 151 (G): CA 45.294 45.294 46.443 -1.149
RESID 151 (G): H 8.740 8.740 8.070 0.670
RESID 152 (S): N 115.917 115.917 113.249 2.668
RESID 152 (S): HA 4.512 4.512 4.543 -0.031
RESID 152 (S): C 175.140 175.140 175.122 0.018
RESID 152 (S): CA 58.509 58.509 58.739 -0.230
RESID 152 (S): CB 63.964 63.964 64.034 -0.070
RESID 152 (S): H 8.274 8.274 8.269 0.005
RESID 153 (E): N 122.819 122.819 121.395 1.424
RESID 153 (E): HA 4.310 4.310 4.339 -0.029
RESID 153 (E): C 176.780 176.780 176.833 -0.053
RESID 153 (E): CA 57.043 57.043 56.879 0.164
RESID 153 (E): CB 29.799 29.799 29.712 0.087
RESID 153 (E): H 8.733 8.733 8.175 0.558
RESID 154 (D): N 120.440 120.440 121.107 -0.667
RESID 154 (D): C 176.200 176.200 176.123 0.077
RESID 154 (D): CA 54.914 54.914 57.393 -2.479
RESID 154 (D): H 8.262 8.262 7.706 0.556
RESID 155 (D): N 120.336 120.336 116.578 3.758
RESID 155 (D): HA 4.611 4.611 4.644 -0.033
RESID 155 (D): C 175.227 175.227 175.786 -0.559
RESID 155 (D): CA 54.277 54.277 55.083 -0.806
RESID 155 (D): CB 41.237 41.237 40.813 0.424
RESID 155 (D): H 8.491 8.491 8.339 0.152
RESID 156 (D): N 119.926 119.926 120.040 -0.114
RESID 156 (D): HA 4.611 4.611 4.607 0.004
RESID 156 (D): CA 54.171 54.171 55.077 -0.906
RESID 156 (D): CB 41.279 41.279 42.542 -1.263
RESID 156 (D): H 7.943 7.943 7.450 0.493
RESID 157 (I): N 119.869 119.869 122.384 -2.515
RESID 157 (I): HA 4.172 4.172 4.055 0.117
RESID 157 (I): C 173.385 173.385 175.299 -1.914
RESID 157 (I): CA 60.740 60.740 60.606 0.134
RESID 157 (I): CB 39.997 39.997 35.941 4.056
RESID 157 (I): H 8.033 8.033 7.879 0.154
RESID 158 (D): N 125.515 125.515 128.100 -2.585
RESID 158 (D): C 176.401 176.401 175.977 0.424
RESID 158 (D): CA 52.597 52.597 53.578 -0.981
RESID 158 (D): H 8.427 8.427 8.303 0.124
RESID 159 (L): N 123.019 123.019 122.657 0.362
RESID 159 (L): HA 4.191 4.191 4.404 -0.213
RESID 159 (L): C 177.583 177.583 176.328 1.255
RESID 159 (L): CA 54.731 54.731 55.239 -0.508
RESID 159 (L): H 8.221 8.221 8.058 0.163
RESID 160 (F): N 112.586 112.586 119.136 -6.550
RESID 160 (F): C 176.549 176.549 175.892 0.657
RESID 160 (F): CA 57.206 57.206 56.477 0.729
RESID 160 (F): CB 39.472 39.472 39.096 0.376
RESID 160 (F): H 7.953 7.953 7.759 0.194
RESID 161 (G): N 109.713 109.713 109.260 0.453
RESID 161 (G): C 174.151 174.151 174.935 -0.784
RESID 161 (G): CA 45.484 45.484 44.850 0.634
RESID 161 (G): H 7.915 7.915 7.727 0.188
RESID 162 (S): N 115.991 115.991 119.618 -3.627
RESID 162 (S): HA 4.486 4.486 4.326 0.160
RESID 162 (S): C 174.343 174.343 174.483 -0.140
RESID 162 (S): CA 58.326 58.326 60.400 -2.074
RESID 162 (S): CB 64.088 64.088 63.533 0.555
RESID 162 (S): H 8.405 8.405 8.578 -0.173
RESID 163 (D): N 122.774 122.774 117.170 5.604
RESID 163 (D): HA 4.668 4.668 4.695 -0.027
RESID 163 (D): C 175.908 175.908 175.400 0.508
RESID 163 (D): CA 54.548 54.548 54.017 0.531
RESID 163 (D): CB 41.338 41.338 42.710 -1.372
RESID 163 (D): H 8.553 8.553 7.585 0.968
RESID 164 (N): N 119.046 119.046 123.452 -4.406
RESID 164 (N): HA 4.738 4.738 4.513 0.225
RESID 164 (N): C 175.009 175.009 176.074 -1.065
RESID 164 (N): CA 52.947 52.947 55.419 -2.472
RESID 164 (N): CB 39.270 39.270 39.138 0.132
RESID 164 (N): H 8.488 8.488 8.801 -0.313
RESID 165 (E): N 121.807 121.807 118.261 3.546
RESID 165 (E): HA 4.165 4.165 4.135 0.030
RESID 165 (E): C 177.925 177.925 177.572 0.353
RESID 165 (E): CA 58.273 58.273 58.358 -0.085
RESID 165 (E): CB 29.978 29.978 29.834 0.144
RESID 165 (E): H 8.581 8.581 8.019 0.562
RESID 166 (E): N 120.611 120.611 118.271 2.340
RESID 166 (E): HA 4.171 4.171 4.212 -0.041
RESID 166 (E): C 178.201 178.201 178.234 -0.033
RESID 166 (E): CA 57.975 57.975 58.439 -0.464
RESID 166 (E): CB 29.748 29.748 29.713 0.035
RESID 166 (E): H 8.365 8.365 8.228 0.137
RESID 167 (E): N 121.500 121.500 120.415 1.085
RESID 167 (E): HA 4.141 4.141 4.162 -0.021
RESID 167 (E): C 178.386 178.386 176.969 1.417
RESID 167 (E): CA 57.936 57.936 56.003 1.933
RESID 167 (E): CB 30.221 30.221 29.176 1.045
RESID 167 (E): H 8.234 8.234 8.045 0.189
RESID 168 (D): N 121.767 121.767 120.390 1.377
RESID 168 (D): HA 4.738 4.738 4.239 0.499
RESID 168 (D): C 178.485 178.485 177.685 0.800
RESID 168 (D): CA 52.812 52.812 57.690 -4.878
RESID 168 (D): CB 39.394 39.394 40.827 -1.433
RESID 168 (D): H 8.371 8.371 8.538 -0.167
RESID 169 (K): N 123.006 123.006 118.239 4.767
RESID 169 (K): HA 4.138 4.138 3.923 0.215
RESID 169 (K): C 179.273 179.273 178.965 0.308
RESID 169 (K): CA 58.977 58.977 59.438 -0.461
RESID 169 (K): CB 32.306 32.306 31.869 0.437
RESID 169 (K): H 8.264 8.264 7.746 0.518
RESID 170 (E): N 120.238 120.238 119.988 0.250
RESID 170 (E): HA 4.133 4.133 4.217 -0.084
RESID 170 (E): C 179.453 179.453 179.031 0.422
RESID 170 (E): CA 58.929 58.929 58.250 0.679
RESID 170 (E): CB 29.591 29.591 29.706 -0.115
RESID 170 (E): H 8.204 8.204 7.889 0.315
RESID 171 (A): N 123.522 123.522 123.334 0.188
RESID 171 (A): HA 4.084 4.084 3.938 0.146
RESID 171 (A): C 180.263 180.263 179.225 1.038
RESID 171 (A): CA 54.993 54.993 55.356 -0.363
RESID 171 (A): CB 18.331 18.331 18.326 0.005
RESID 171 (A): H 8.279 8.279 8.288 -0.009
RESID 172 (A): N 121.911 121.911 119.795 2.116
RESID 172 (A): HA 4.198 4.198 4.098 0.100
RESID 172 (A): C 180.467 180.467 179.893 0.574
RESID 172 (A): CA 54.958 54.958 54.543 0.415
RESID 172 (A): CB 18.168 18.168 18.455 -0.287
RESID 172 (A): H 8.143 8.143 7.916 0.227
RESID 173 (Q): N 118.931 118.931 119.044 -0.113
RESID 173 (Q): HA 4.132 4.132 3.984 0.148
RESID 173 (Q): C 178.657 178.657 178.528 0.129
RESID 173 (Q): CA 58.500 58.500 59.109 -0.609
RESID 173 (Q): CB 28.348 28.348 28.722 -0.374
RESID 173 (Q): H 8.065 8.065 8.219 -0.154
RESID 174 (L): N 121.250 121.250 118.928 2.322
RESID 174 (L): HA 4.175 4.175 3.989 0.186
RESID 174 (L): C 179.040 179.040 179.030 0.010
RESID 174 (L): CA 57.550 57.550 57.903 -0.353
RESID 174 (L): CB 42.125 42.125 41.474 0.651
RESID 174 (L): H 7.902 7.902 8.178 -0.276
RESID 175 (R): N 120.509 120.509 119.613 0.896
RESID 175 (R): HA 4.058 4.058 3.806 0.252
RESID 175 (R): C 178.197 178.197 178.233 -0.036
RESID 175 (R): CA 59.700 59.700 59.910 -0.210
RESID 175 (R): CB 29.972 29.972 30.140 -0.168
RESID 175 (R): H 8.056 8.056 7.713 0.343
RESID 176 (E): N 118.494 118.494 118.503 -0.009
RESID 176 (E): HA 4.062 4.062 4.073 -0.011
RESID 176 (E): C 178.719 178.719 179.240 -0.521
RESID 176 (E): CA 59.258 59.258 59.307 -0.049
RESID 176 (E): CB 29.422 29.422 28.712 0.710
RESID 176 (E): H 8.006 8.006 8.376 -0.370
RESID 177 (E): N 120.601 120.601 120.220 0.381
RESID 177 (E): HA 4.156 4.156 4.036 0.120
RESID 177 (E): C 176.261 176.261 179.181 -2.920
RESID 177 (E): CA 59.036 59.036 59.444 -0.408
RESID 177 (E): CB 30.149 30.149 29.634 0.515
RESID 177 (E): H 8.096 8.096 8.136 -0.040
RESID 178 (R): N 119.651 119.651 119.179 0.472
RESID 178 (R): HA 4.144 4.144 4.131 0.013
RESID 178 (R): C 177.636 177.636 179.182 -1.546
RESID 178 (R): CA 58.541 58.541 59.351 -0.810
RESID 178 (R): CB 29.694 29.694 30.279 -0.584
RESID 178 (R): H 8.084 8.084 8.269 -0.185
RESID 179 (L): N 119.216 119.216 117.919 1.297
RESID 179 (L): HA 4.114 4.114 4.214 -0.100
RESID 179 (L): C 178.586 178.586 178.789 -0.203
RESID 179 (L): CA 59.309 59.309 57.942 1.367
RESID 179 (L): CB 43.504 43.504 41.085 2.419
RESID 179 (L): H 8.295 8.295 8.381 -0.086
RESID 180 (R): N 119.681 119.681 119.935 -0.254
RESID 180 (R): HA 4.313 4.313 4.100 0.213
RESID 180 (R): C 179.004 179.004 178.671 0.333
RESID 180 (R): CA 57.202 57.202 59.638 -2.436
RESID 180 (R): CB 29.908 29.908 29.949 -0.041
RESID 180 (R): H 8.059 8.059 7.827 0.232
RESID 181 (Q): N 119.641 119.641 119.945 -0.304
RESID 181 (Q): HA 4.314 4.314 3.995 0.319
RESID 181 (Q): C 176.876 176.876 178.423 -1.547
RESID 181 (Q): CA 57.057 57.057 59.413 -2.356
RESID 181 (Q): CB 29.829 29.829 28.602 1.227
RESID 181 (Q): H 8.115 8.115 8.491 -0.376
RESID 182 (Y): N 120.503 120.503 120.171 0.332
RESID 182 (Y): HA 4.142 4.142 4.057 0.085
RESID 182 (Y): C 177.762 177.762 176.967 0.795
RESID 182 (Y): CA 58.316 58.316 61.346 -3.030
RESID 182 (Y): CB 36.915 36.915 38.291 -1.375
RESID 182 (Y): H 8.256 8.256 7.988 0.268
RESID 183 (A): N 123.019 123.019 121.021 1.998
RESID 183 (A): HA 4.159 4.159 3.924 0.235
RESID 183 (A): C 180.513 180.513 179.683 0.830
RESID 183 (A): CA 54.597 54.597 54.776 -0.179
RESID 183 (A): CB 18.309 18.309 18.427 -0.118
RESID 183 (A): H 8.209 8.209 7.516 0.693
RESID 184 (E): N 118.406 118.406 118.614 -0.208
RESID 184 (E): HA 4.138 4.138 3.908 0.230
RESID 184 (E): C 179.958 179.958 179.373 0.585
RESID 184 (E): CA 58.284 58.284 59.461 -1.177
RESID 184 (E): CB 29.652 29.652 29.564 0.088
RESID 184 (E): H 7.948 7.948 8.645 -0.697
RESID 185 (K): N 119.828 119.828 119.767 0.061
RESID 185 (K): C 178.391 178.391 178.953 -0.562
RESID 185 (K): CA 59.208 59.208 59.456 -0.249
RESID 185 (K): H 7.961 7.961 8.210 -0.249
RESID 186 (K): N 119.929 119.929 116.840 3.089
RESID 186 (K): HA 4.158 4.158 4.157 0.001
RESID 186 (K): C 177.227 177.227 177.420 -0.193
RESID 186 (K): CA 57.408 57.408 57.267 0.142
RESID 186 (K): CB 32.791 32.791 31.602 1.189
RESID 186 (K): H 7.907 7.907 7.436 0.471
RESID 187 (A): N 122.545 122.545 121.084 1.461
RESID 187 (A): HA 4.270 4.270 4.262 0.008
RESID 187 (A): C 177.861 177.861 178.294 -0.433
RESID 187 (A): CA 52.983 52.983 54.001 -1.018
RESID 187 (A): CB 19.042 19.042 18.792 0.250
RESID 187 (A): H 7.823 7.823 7.421 0.402
RESID 188 (K): N 119.497 119.497 118.837 0.660
RESID 188 (K): HA 4.293 4.293 4.236 0.057
RESID 188 (K): C 176.410 176.410 177.473 -1.063
RESID 188 (K): CA 56.265 56.265 57.374 -1.109
RESID 188 (K): CB 32.916 32.916 33.471 -0.555
RESID 188 (K): H 7.923 7.923 7.515 0.408
RESID 189 (K): N 123.888 123.888 120.407 3.481
RESID 189 (K): HA 4.611 4.611 4.539 0.072
RESID 189 (K): C 174.445 174.445 174.485 -0.040
RESID 189 (K): CA 54.320 54.320 53.845 0.475
RESID 189 (K): CB 32.515 32.515 33.243 -0.728
RESID 189 (K): H 8.137 8.137 7.903 0.234
RESID 190 (P): HA 4.417 4.417 4.348 0.069
RESID 190 (P): CA 63.184 63.184 62.741 0.443
RESID 190 (P): CB 32.141 32.141 32.367 -0.226
RESID 191 (A): N 125.203 125.203 124.495 0.708
RESID 191 (A): C 176.605 176.605 176.410 0.195
RESID 191 (A): CA 52.209 52.209 52.432 -0.223
RESID 191 (A): CB 19.198 19.198 17.170 2.028
RESID 191 (A): H 8.365 8.365 8.354 0.011
N HA C CA CB H
RESID 151 (G): 1.213 ----- -0.727 -1.149 ----- 0.670
RESID 152 (S): 2.668 -0.031 0.018 -0.230 -0.070 0.005
RESID 153 (E): 1.424 -0.029 -0.053 0.164 0.087 0.558
RESID 154 (D): -0.667 ----- 0.077 -2.479 ----- 0.556
RESID 155 (D): 3.758 -0.033 -0.559 -0.806 0.424 0.152
RESID 156 (D): -0.114 0.004 ----- -0.906 -1.263 0.493
RESID 157 (I): -2.515 0.117 -1.914 0.134 4.056 0.154
RESID 158 (D): -2.585 ----- 0.424 -0.981 ----- 0.124
RESID 159 (L): 0.362 -0.213 1.255 -0.508 ----- 0.163
RESID 160 (F): -6.550 ----- 0.657 0.729 0.376 0.194
RESID 161 (G): 0.453 ----- -0.784 0.634 ----- 0.188
RESID 162 (S): -3.627 0.160 -0.140 -2.074 0.555 -0.173
RESID 163 (D): 5.604 -0.027 0.508 0.531 -1.372 0.968
RESID 164 (N): -4.406 0.225 -1.065 -2.472 0.132 -0.313
RESID 165 (E): 3.546 0.030 0.353 -0.085 0.144 0.562
RESID 166 (E): 2.340 -0.041 -0.033 -0.464 0.035 0.137
RESID 167 (E): 1.085 -0.021 1.417 1.933 1.045 0.189
RESID 168 (D): 1.377 0.499 0.800 -4.878 -1.433 -0.167
RESID 169 (K): 4.767 0.215 0.308 -0.461 0.437 0.518
RESID 170 (E): 0.250 -0.084 0.422 0.679 -0.115 0.315
RESID 171 (A): 0.188 0.146 1.038 -0.363 0.005 -0.009
RESID 172 (A): 2.116 0.100 0.574 0.415 -0.287 0.227
RESID 173 (Q): -0.113 0.148 0.129 -0.609 -0.374 -0.154
RESID 174 (L): 2.322 0.186 0.010 -0.353 0.651 -0.276
RESID 175 (R): 0.896 0.252 -0.036 -0.210 -0.168 0.343
RESID 176 (E): -0.009 -0.011 -0.521 -0.049 0.710 -0.370
RESID 177 (E): 0.381 0.120 -2.920 -0.408 0.515 -0.040
RESID 178 (R): 0.472 0.013 -1.546 -0.810 -0.584 -0.185
RESID 179 (L): 1.297 -0.100 -0.203 1.367 2.419 -0.086
RESID 180 (R): -0.254 0.213 0.333 -2.436 -0.041 0.232
RESID 181 (Q): -0.304 0.319 -1.547 -2.356 1.227 -0.376
RESID 182 (Y): 0.332 0.085 0.795 -3.030 -1.375 0.268
RESID 183 (A): 1.998 0.235 0.830 -0.179 -0.118 0.693
RESID 184 (E): -0.208 0.230 0.585 -1.177 0.088 -0.697
RESID 185 (K): 0.061 ----- -0.562 -0.249 ----- -0.249
RESID 186 (K): 3.089 0.001 -0.193 0.142 1.189 0.471
RESID 187 (A): 1.461 0.008 -0.433 -1.018 0.250 0.402
RESID 188 (K): 0.660 0.057 -1.063 -1.109 -0.555 0.408
RESID 189 (K): 3.481 0.072 -0.040 0.475 -0.728 0.234
RESID 190 (P): ----- 0.069 ----- 0.443 -0.226 -----
RESID 191 (A): 0.708 ----- 0.195 -0.223 2.028 0.011
DATA CS_STAT_INFO N RMS: 2.404 ppm Count: 40 Average Difference: -0.674 +/- 2.337 ppm
DATA CS_STAT_INFO HA RMS: 0.170 ppm Count: 39 Average Difference: -0.074 +/- 0.155 ppm
DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 39 Average Difference: 0.093 +/- 0.888 ppm
DATA CS_STAT_INFO CA RMS: 1.381 ppm Count: 42 Average Difference: 0.553 +/- 1.281 ppm
DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 36 Average Difference: -0.246 +/- 1.079 ppm
DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 40 Average Difference: -0.153 +/- 0.348 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.781 -0.275
RESID 150 (P): CA 63.495 63.495 62.431 1.064
RESID 150 (P): CB 32.085 32.085 32.584 -0.499
RESID 151 (G): N 110.953 110.953 110.535 0.418
RESID 151 (G): C 174.395 174.395 175.141 -0.746
RESID 151 (G): CA 45.294 45.294 45.207 0.087
RESID 151 (G): H 8.740 8.740 8.663 0.077
RESID 152 (S): N 115.917 115.917 115.135 0.782
RESID 152 (S): HA 4.512 4.512 4.694 -0.182
RESID 152 (S): C 175.140 175.140 175.294 -0.154
RESID 152 (S): CA 58.509 58.509 59.083 -0.574
RESID 152 (S): CB 63.964 63.964 63.710 0.254
RESID 152 (S): H 8.274 8.274 8.280 -0.006
RESID 153 (E): N 122.819 122.819 120.930 1.889
RESID 153 (E): HA 4.310 4.310 4.221 0.089
RESID 153 (E): C 176.780 176.780 176.801 -0.021
RESID 153 (E): CA 57.043 57.043 57.834 -0.791
RESID 153 (E): CB 29.799 29.799 29.791 0.008
RESID 153 (E): H 8.733 8.733 8.354 0.379
RESID 154 (D): N 120.440 120.440 117.544 2.896
RESID 154 (D): C 176.200 176.200 176.253 -0.053
RESID 154 (D): CA 54.914 54.914 57.597 -2.683
RESID 154 (D): H 8.262 8.262 7.905 0.357
RESID 155 (D): N 120.336 120.336 119.722 0.614
RESID 155 (D): HA 4.611 4.611 4.708 -0.097
RESID 155 (D): C 175.227 175.227 176.188 -0.961
RESID 155 (D): CA 54.277 54.277 54.821 -0.544
RESID 155 (D): CB 41.237 41.237 41.551 -0.314
RESID 155 (D): H 8.491 8.491 8.285 0.206
RESID 156 (D): N 119.926 119.926 119.480 0.446
RESID 156 (D): HA 4.611 4.611 4.582 0.029
RESID 156 (D): CA 54.171 54.171 55.645 -1.474
RESID 156 (D): CB 41.279 41.279 41.960 -0.681
RESID 156 (D): H 7.943 7.943 8.311 -0.368
RESID 157 (I): N 119.869 119.869 121.034 -1.165
RESID 157 (I): HA 4.172 4.172 4.332 -0.160
RESID 157 (I): C 173.385 173.385 174.264 -0.879
RESID 157 (I): CA 60.740 60.740 59.657 1.083
RESID 157 (I): CB 39.997 39.997 37.628 2.369
RESID 157 (I): H 8.033 8.033 7.561 0.472
RESID 158 (D): N 125.515 125.515 125.785 -0.270
RESID 158 (D): C 176.401 176.401 175.414 0.987
RESID 158 (D): CA 52.597 52.597 53.890 -1.293
RESID 158 (D): H 8.427 8.427 8.416 0.011
RESID 159 (L): N 123.019 123.019 125.862 -2.843
RESID 159 (L): HA 4.191 4.191 4.722 -0.531
RESID 159 (L): C 177.583 177.583 176.915 0.668
RESID 159 (L): CA 54.731 54.731 55.144 -0.413
RESID 159 (L): H 8.221 8.221 8.540 -0.319
RESID 160 (F): N 112.586 112.586 119.979 -7.393
RESID 160 (F): C 176.549 176.549 175.742 0.807
RESID 160 (F): CA 57.206 57.206 58.375 -1.169
RESID 160 (F): CB 39.472 39.472 42.522 -3.050
RESID 160 (F): H 7.953 7.953 8.581 -0.628
RESID 161 (G): N 109.713 109.713 110.239 -0.526
RESID 161 (G): C 174.151 174.151 174.916 -0.765
RESID 161 (G): CA 45.484 45.484 44.861 0.623
RESID 161 (G): H 7.915 7.915 9.000 -1.085
RESID 162 (S): N 115.991 115.991 118.330 -2.339
RESID 162 (S): HA 4.486 4.486 4.237 0.249
RESID 162 (S): C 174.343 174.343 175.487 -1.144
RESID 162 (S): CA 58.326 58.326 62.122 -3.796
RESID 162 (S): CB 64.088 64.088 63.383 0.705
RESID 162 (S): H 8.405 8.405 8.890 -0.485
RESID 163 (D): N 122.774 122.774 119.378 3.396
RESID 163 (D): HA 4.668 4.668 4.558 0.110
RESID 163 (D): C 175.908 175.908 177.075 -1.167
RESID 163 (D): CA 54.548 54.548 54.829 -0.281
RESID 163 (D): CB 41.338 41.338 41.288 0.050
RESID 163 (D): H 8.553 8.553 8.230 0.323
RESID 164 (N): N 119.046 119.046 114.345 4.701
RESID 164 (N): HA 4.738 4.738 4.334 0.404
RESID 164 (N): C 175.009 175.009 174.521 0.488
RESID 164 (N): CA 52.947 52.947 55.419 -2.472
RESID 164 (N): CB 39.270 39.270 37.079 2.191
RESID 164 (N): H 8.488 8.488 8.553 -0.065
RESID 165 (E): N 121.807 121.807 116.981 4.826
RESID 165 (E): HA 4.165 4.165 4.188 -0.023
RESID 165 (E): C 177.925 177.925 176.585 1.340
RESID 165 (E): CA 58.273 58.273 57.849 0.424
RESID 165 (E): CB 29.978 29.978 29.851 0.127
RESID 165 (E): H 8.581 8.581 8.451 0.130
RESID 166 (E): N 120.611 120.611 118.613 1.998
RESID 166 (E): HA 4.171 4.171 4.184 -0.013
RESID 166 (E): C 178.201 178.201 178.371 -0.170
RESID 166 (E): CA 57.975 57.975 58.358 -0.383
RESID 166 (E): CB 29.748 29.748 29.041 0.707
RESID 166 (E): H 8.365 8.365 8.140 0.225
RESID 167 (E): N 121.500 121.500 119.339 2.161
RESID 167 (E): HA 4.141 4.141 4.119 0.022
RESID 167 (E): C 178.386 178.386 177.461 0.925
RESID 167 (E): CA 57.936 57.936 56.872 1.064
RESID 167 (E): CB 30.221 30.221 28.584 1.637
RESID 167 (E): H 8.234 8.234 8.558 -0.324
RESID 168 (D): N 121.767 121.767 119.694 2.073
RESID 168 (D): HA 4.738 4.738 4.230 0.508
RESID 168 (D): C 178.485 178.485 177.701 0.784
RESID 168 (D): CA 52.812 52.812 57.113 -4.301
RESID 168 (D): CB 39.394 39.394 40.780 -1.386
RESID 168 (D): H 8.371 8.371 8.564 -0.193
RESID 169 (K): N 123.006 123.006 118.758 4.248
RESID 169 (K): HA 4.138 4.138 3.860 0.278
RESID 169 (K): C 179.273 179.273 178.946 0.327
RESID 169 (K): CA 58.977 58.977 59.434 -0.458
RESID 169 (K): CB 32.306 32.306 31.831 0.475
RESID 169 (K): H 8.264 8.264 7.502 0.762
RESID 170 (E): N 120.238 120.238 119.239 0.999
RESID 170 (E): HA 4.133 4.133 4.241 -0.108
RESID 170 (E): C 179.453 179.453 178.906 0.547
RESID 170 (E): CA 58.929 58.929 57.652 1.277
RESID 170 (E): CB 29.591 29.591 29.620 -0.029
RESID 170 (E): H 8.204 8.204 7.876 0.328
RESID 171 (A): N 123.522 123.522 122.993 0.529
RESID 171 (A): HA 4.084 4.084 4.029 0.055
RESID 171 (A): C 180.263 180.263 179.369 0.894
RESID 171 (A): CA 54.993 54.993 55.118 -0.125
RESID 171 (A): CB 18.331 18.331 18.190 0.141
RESID 171 (A): H 8.279 8.279 7.820 0.459
RESID 172 (A): N 121.911 121.911 120.198 1.713
RESID 172 (A): HA 4.198 4.198 4.101 0.097
RESID 172 (A): C 180.467 180.467 179.691 0.776
RESID 172 (A): CA 54.958 54.958 54.557 0.401
RESID 172 (A): CB 18.168 18.168 18.463 -0.295
RESID 172 (A): H 8.143 8.143 8.171 -0.028
RESID 173 (Q): N 118.931 118.931 119.003 -0.072
RESID 173 (Q): HA 4.132 4.132 3.976 0.156
RESID 173 (Q): C 178.657 178.657 178.815 -0.158
RESID 173 (Q): CA 58.500 58.500 59.155 -0.655
RESID 173 (Q): CB 28.348 28.348 28.699 -0.351
RESID 173 (Q): H 8.065 8.065 8.139 -0.074
RESID 174 (L): N 121.250 121.250 118.986 2.264
RESID 174 (L): HA 4.175 4.175 3.975 0.200
RESID 174 (L): C 179.040 179.040 178.507 0.533
RESID 174 (L): CA 57.550 57.550 57.987 -0.438
RESID 174 (L): CB 42.125 42.125 41.432 0.693
RESID 174 (L): H 7.902 7.902 8.234 -0.332
RESID 175 (R): N 120.509 120.509 119.720 0.789
RESID 175 (R): HA 4.058 4.058 3.872 0.186
RESID 175 (R): C 178.197 178.197 178.342 -0.145
RESID 175 (R): CA 59.700 59.700 59.769 -0.069
RESID 175 (R): CB 29.972 29.972 30.053 -0.081
RESID 175 (R): H 8.056 8.056 7.717 0.339
RESID 176 (E): N 118.494 118.494 117.884 0.610
RESID 176 (E): HA 4.062 4.062 4.114 -0.052
RESID 176 (E): C 178.719 178.719 179.159 -0.440
RESID 176 (E): CA 59.258 59.258 59.183 0.075
RESID 176 (E): CB 29.422 29.422 29.133 0.289
RESID 176 (E): H 8.006 8.006 8.574 -0.568
RESID 177 (E): N 120.601 120.601 120.243 0.358
RESID 177 (E): HA 4.156 4.156 4.053 0.103
RESID 177 (E): C 176.261 176.261 179.198 -2.937
RESID 177 (E): CA 59.036 59.036 59.135 -0.099
RESID 177 (E): CB 30.149 30.149 29.434 0.715
RESID 177 (E): H 8.096 8.096 8.266 -0.170
RESID 178 (R): N 119.651 119.651 118.928 0.723
RESID 178 (R): HA 4.144 4.144 4.315 -0.171
RESID 178 (R): C 177.636 177.636 179.167 -1.531
RESID 178 (R): CA 58.541 58.541 59.395 -0.854
RESID 178 (R): CB 29.694 29.694 30.428 -0.734
RESID 178 (R): H 8.084 8.084 8.530 -0.446
RESID 179 (L): N 119.216 119.216 117.871 1.345
RESID 179 (L): HA 4.114 4.114 4.374 -0.260
RESID 179 (L): C 178.586 178.586 178.811 -0.225
RESID 179 (L): CA 59.309 59.309 57.923 1.386
RESID 179 (L): CB 43.504 43.504 40.894 2.610
RESID 179 (L): H 8.295 8.295 7.925 0.370
RESID 180 (R): N 119.681 119.681 120.058 -0.377
RESID 180 (R): HA 4.313 4.313 3.988 0.325
RESID 180 (R): C 179.004 179.004 178.993 0.011
RESID 180 (R): CA 57.202 57.202 59.845 -2.643
RESID 180 (R): CB 29.908 29.908 29.765 0.144
RESID 180 (R): H 8.059 8.059 7.707 0.352
RESID 181 (Q): N 119.641 119.641 119.326 0.315
RESID 181 (Q): HA 4.314 4.314 4.288 0.026
RESID 181 (Q): C 176.876 176.876 178.823 -1.947
RESID 181 (Q): CA 57.057 57.057 58.600 -1.543
RESID 181 (Q): CB 29.829 29.829 28.744 1.085
RESID 181 (Q): H 8.115 8.115 7.798 0.317
RESID 182 (Y): N 120.503 120.503 119.999 0.504
RESID 182 (Y): HA 4.142 4.142 4.127 0.015
RESID 182 (Y): C 177.762 177.762 177.980 -0.218
RESID 182 (Y): CA 58.316 58.316 61.550 -3.234
RESID 182 (Y): CB 36.915 36.915 37.800 -0.884
RESID 182 (Y): H 8.256 8.256 8.581 -0.325
RESID 183 (A): N 123.019 123.019 122.050 0.969
RESID 183 (A): HA 4.159 4.159 4.017 0.142
RESID 183 (A): C 180.513 180.513 179.570 0.943
RESID 183 (A): CA 54.597 54.597 55.425 -0.828
RESID 183 (A): CB 18.309 18.309 18.068 0.241
RESID 183 (A): H 8.209 8.209 7.863 0.346
RESID 184 (E): N 118.406 118.406 118.979 -0.573
RESID 184 (E): HA 4.138 4.138 3.944 0.194
RESID 184 (E): C 179.958 179.958 179.307 0.651
RESID 184 (E): CA 58.284 58.284 59.827 -1.543
RESID 184 (E): CB 29.652 29.652 29.577 0.075
RESID 184 (E): H 7.948 7.948 7.859 0.089
RESID 185 (K): N 119.828 119.828 118.248 1.580
RESID 185 (K): C 178.391 178.391 179.318 -0.927
RESID 185 (K): CA 59.208 59.208 59.039 0.169
RESID 185 (K): H 7.961 7.961 8.604 -0.643
RESID 186 (K): N 119.929 119.929 119.765 0.164
RESID 186 (K): HA 4.158 4.158 4.233 -0.075
RESID 186 (K): C 177.227 177.227 178.465 -1.238
RESID 186 (K): CA 57.408 57.408 58.299 -0.891
RESID 186 (K): CB 32.791 32.791 32.234 0.557
RESID 186 (K): H 7.907 7.907 7.700 0.207
RESID 187 (A): N 122.545 122.545 122.280 0.265
RESID 187 (A): HA 4.270 4.270 4.152 0.118
RESID 187 (A): C 177.861 177.861 179.335 -1.474
RESID 187 (A): CA 52.983 52.983 54.700 -1.718
RESID 187 (A): CB 19.042 19.042 19.169 -0.127
RESID 187 (A): H 7.823 7.823 8.274 -0.451
RESID 188 (K): N 119.497 119.497 115.666 3.831
RESID 188 (K): HA 4.293 4.293 4.405 -0.112
RESID 188 (K): C 176.410 176.410 176.817 -0.407
RESID 188 (K): CA 56.265 56.265 56.643 -0.378
RESID 188 (K): CB 32.916 32.916 33.731 -0.815
RESID 188 (K): H 7.923 7.923 8.112 -0.189
RESID 189 (K): N 123.888 123.888 116.055 7.833
RESID 189 (K): HA 4.611 4.611 4.354 0.257
RESID 189 (K): C 174.445 174.445 174.388 0.057
RESID 189 (K): CA 54.320 54.320 56.178 -1.858
RESID 189 (K): CB 32.515 32.515 31.217 1.298
RESID 189 (K): H 8.137 8.137 7.405 0.732
RESID 190 (P): HA 4.417 4.417 4.454 -0.037
RESID 190 (P): CA 63.184 63.184 62.523 0.660
RESID 190 (P): CB 32.141 32.141 30.526 1.615
RESID 191 (A): N 125.203 125.203 123.981 1.222
RESID 191 (A): C 176.605 176.605 176.185 0.420
RESID 191 (A): CA 52.209 52.209 51.792 0.417
RESID 191 (A): CB 19.198 19.198 18.369 0.829
RESID 191 (A): H 8.365 8.365 7.939 0.426
N HA C CA CB H
RESID 151 (G): 0.418 ----- -0.746 0.087 ----- 0.077
RESID 152 (S): 0.782 -0.182 -0.154 -0.574 0.254 -0.006
RESID 153 (E): 1.889 0.089 -0.021 -0.791 0.008 0.379
RESID 154 (D): 2.896 ----- -0.053 -2.683 ----- 0.357
RESID 155 (D): 0.614 -0.097 -0.961 -0.544 -0.314 0.206
RESID 156 (D): 0.446 0.029 ----- -1.474 -0.681 -0.368
RESID 157 (I): -1.165 -0.160 -0.879 1.083 2.369 0.472
RESID 158 (D): -0.270 ----- 0.987 -1.293 ----- 0.011
RESID 159 (L): -2.843 -0.531 0.668 -0.413 ----- -0.319
RESID 160 (F): -7.393 ----- 0.807 -1.169 -3.050 -0.628
RESID 161 (G): -0.526 ----- -0.765 0.623 ----- -1.085
RESID 162 (S): -2.339 0.249 -1.144 -3.796 0.705 -0.485
RESID 163 (D): 3.396 0.110 -1.167 -0.281 0.050 0.323
RESID 164 (N): 4.701 0.404 0.488 -2.472 2.191 -0.065
RESID 165 (E): 4.826 -0.023 1.340 0.424 0.127 0.130
RESID 166 (E): 1.998 -0.013 -0.170 -0.383 0.707 0.225
RESID 167 (E): 2.161 0.022 0.925 1.064 1.637 -0.324
RESID 168 (D): 2.073 0.508 0.784 -4.301 -1.386 -0.193
RESID 169 (K): 4.248 0.278 0.327 -0.458 0.475 0.762
RESID 170 (E): 0.999 -0.108 0.547 1.277 -0.029 0.328
RESID 171 (A): 0.529 0.055 0.894 -0.125 0.141 0.459
RESID 172 (A): 1.713 0.097 0.776 0.401 -0.295 -0.028
RESID 173 (Q): -0.072 0.156 -0.158 -0.655 -0.351 -0.074
RESID 174 (L): 2.264 0.200 0.533 -0.438 0.693 -0.332
RESID 175 (R): 0.789 0.186 -0.145 -0.069 -0.081 0.339
RESID 176 (E): 0.610 -0.052 -0.440 0.075 0.289 -0.568
RESID 177 (E): 0.358 0.103 -2.937 -0.099 0.715 -0.170
RESID 178 (R): 0.723 -0.171 -1.531 -0.854 -0.734 -0.446
RESID 179 (L): 1.345 -0.260 -0.225 1.386 2.610 0.370
RESID 180 (R): -0.377 0.325 0.011 -2.643 0.144 0.352
RESID 181 (Q): 0.315 0.026 -1.947 -1.543 1.085 0.317
RESID 182 (Y): 0.504 0.015 -0.218 -3.234 -0.884 -0.325
RESID 183 (A): 0.969 0.142 0.943 -0.828 0.241 0.346
RESID 184 (E): -0.573 0.194 0.651 -1.543 0.075 0.089
RESID 185 (K): 1.580 ----- -0.927 0.169 ----- -0.643
RESID 186 (K): 0.164 -0.075 -1.238 -0.891 0.557 0.207
RESID 187 (A): 0.265 0.118 -1.474 -1.718 -0.127 -0.451
RESID 188 (K): 3.831 -0.112 -0.407 -0.378 -0.815 -0.189
RESID 189 (K): 7.833 0.257 0.057 -1.858 1.298 0.732
RESID 190 (P): ----- -0.037 ----- 0.660 1.615 -----
RESID 191 (A): 1.222 ----- 0.420 0.417 0.829 0.426
DATA CS_STAT_INFO N RMS: 2.578 ppm Count: 40 Average Difference: -1.023 +/- 2.397 ppm
DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 39 Average Difference: -0.045 +/- 0.198 ppm
DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 39 Average Difference: 0.168 +/- 0.938 ppm
DATA CS_STAT_INFO CA RMS: 1.490 ppm Count: 42 Average Difference: 0.685 +/- 1.339 ppm
DATA CS_STAT_INFO CB RMS: 1.094 ppm Count: 36 Average Difference: -0.266 +/- 1.077 ppm
DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 40 Average Difference: -0.005 +/- 0.411 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.738 -0.232
RESID 150 (P): CA 63.495 63.495 62.396 1.099
RESID 150 (P): CB 32.085 32.085 31.727 0.358
RESID 151 (G): N 110.953 110.953 111.768 -0.815
RESID 151 (G): C 174.395 174.395 175.768 -1.373
RESID 151 (G): CA 45.294 45.294 45.212 0.082
RESID 151 (G): H 8.740 8.740 8.352 0.388
RESID 152 (S): N 115.917 115.917 117.675 -1.758
RESID 152 (S): HA 4.512 4.512 4.116 0.396
RESID 152 (S): C 175.140 175.140 176.210 -1.070
RESID 152 (S): CA 58.509 58.509 61.399 -2.890
RESID 152 (S): CB 63.964 63.964 63.139 0.825
RESID 152 (S): H 8.274 8.274 8.712 -0.438
RESID 153 (E): N 122.819 122.819 116.991 5.828
RESID 153 (E): HA 4.310 4.310 4.070 0.240
RESID 153 (E): C 176.780 176.780 176.134 0.646
RESID 153 (E): CA 57.043 57.043 58.443 -1.400
RESID 153 (E): CB 29.799 29.799 29.183 0.615
RESID 153 (E): H 8.733 8.733 8.680 0.053
RESID 154 (D): N 120.440 120.440 118.313 2.127
RESID 154 (D): C 176.200 176.200 176.230 -0.030
RESID 154 (D): CA 54.914 54.914 55.690 -0.775
RESID 154 (D): H 8.262 8.262 7.559 0.703
RESID 155 (D): N 120.336 120.336 119.521 0.815
RESID 155 (D): HA 4.611 4.611 4.513 0.098
RESID 155 (D): C 175.227 175.227 177.393 -2.166
RESID 155 (D): CA 54.277 54.277 56.533 -2.256
RESID 155 (D): CB 41.237 41.237 41.850 -0.613
RESID 155 (D): H 8.491 8.491 8.236 0.255
RESID 156 (D): N 119.926 119.926 118.522 1.404
RESID 156 (D): HA 4.611 4.611 4.584 0.027
RESID 156 (D): CA 54.171 54.171 55.745 -1.573
RESID 156 (D): CB 41.279 41.279 41.858 -0.579
RESID 156 (D): H 7.943 7.943 7.849 0.094
RESID 157 (I): N 119.869 119.869 121.114 -1.245
RESID 157 (I): HA 4.172 4.172 4.014 0.158
RESID 157 (I): C 173.385 173.385 175.744 -2.359
RESID 157 (I): CA 60.740 60.740 60.370 0.370
RESID 157 (I): CB 39.997 39.997 37.943 2.054
RESID 157 (I): H 8.033 8.033 7.544 0.489
RESID 158 (D): N 125.515 125.515 126.099 -0.584
RESID 158 (D): C 176.401 176.401 176.646 -0.245
RESID 158 (D): CA 52.597 52.597 54.247 -1.650
RESID 158 (D): H 8.427 8.427 8.375 0.052
RESID 159 (L): N 123.019 123.019 122.326 0.693
RESID 159 (L): HA 4.191 4.191 4.259 -0.068
RESID 159 (L): C 177.583 177.583 177.398 0.185
RESID 159 (L): CA 54.731 54.731 55.839 -1.108
RESID 159 (L): H 8.221 8.221 8.273 -0.052
RESID 160 (F): N 112.586 112.586 118.481 -5.895
RESID 160 (F): C 176.549 176.549 175.828 0.721
RESID 160 (F): CA 57.206 57.206 57.842 -0.636
RESID 160 (F): CB 39.472 39.472 39.266 0.206
RESID 160 (F): H 7.953 7.953 7.857 0.096
RESID 161 (G): N 109.713 109.713 105.971 3.742
RESID 161 (G): C 174.151 174.151 174.486 -0.335
RESID 161 (G): CA 45.484 45.484 44.830 0.654
RESID 161 (G): H 7.915 7.915 7.902 0.013
RESID 162 (S): N 115.991 115.991 116.950 -0.959
RESID 162 (S): HA 4.486 4.486 4.568 -0.082
RESID 162 (S): C 174.343 174.343 174.345 -0.002
RESID 162 (S): CA 58.326 58.326 60.116 -1.790
RESID 162 (S): CB 64.088 64.088 63.578 0.510
RESID 162 (S): H 8.405 8.405 8.630 -0.225
RESID 163 (D): N 122.774 122.774 118.859 3.915
RESID 163 (D): HA 4.668 4.668 4.731 -0.063
RESID 163 (D): C 175.908 175.908 176.559 -0.651
RESID 163 (D): CA 54.548 54.548 53.981 0.567
RESID 163 (D): CB 41.338 41.338 42.560 -1.222
RESID 163 (D): H 8.553 8.553 8.068 0.485
RESID 164 (N): N 119.046 119.046 115.238 3.808
RESID 164 (N): HA 4.738 4.738 4.426 0.312
RESID 164 (N): C 175.009 175.009 175.095 -0.086
RESID 164 (N): CA 52.947 52.947 55.368 -2.421
RESID 164 (N): CB 39.270 39.270 37.440 1.830
RESID 164 (N): H 8.488 8.488 8.585 -0.097
RESID 165 (E): N 121.807 121.807 117.624 4.183
RESID 165 (E): HA 4.165 4.165 4.274 -0.109
RESID 165 (E): C 177.925 177.925 178.948 -1.023
RESID 165 (E): CA 58.273 58.273 57.855 0.418
RESID 165 (E): CB 29.978 29.978 29.790 0.188
RESID 165 (E): H 8.581 8.581 8.337 0.244
RESID 166 (E): N 120.611 120.611 119.932 0.679
RESID 166 (E): HA 4.171 4.171 4.135 0.036
RESID 166 (E): C 178.201 178.201 178.173 0.028
RESID 166 (E): CA 57.975 57.975 58.759 -0.784
RESID 166 (E): CB 29.748 29.748 28.474 1.274
RESID 166 (E): H 8.365 8.365 8.306 0.059
RESID 167 (E): N 121.500 121.500 118.482 3.018
RESID 167 (E): HA 4.141 4.141 4.235 -0.094
RESID 167 (E): C 178.386 178.386 176.865 1.521
RESID 167 (E): CA 57.936 57.936 56.100 1.836
RESID 167 (E): CB 30.221 30.221 28.917 1.304
RESID 167 (E): H 8.234 8.234 8.419 -0.185
RESID 168 (D): N 121.767 121.767 121.108 0.659
RESID 168 (D): HA 4.738 4.738 4.269 0.469
RESID 168 (D): C 178.485 178.485 177.548 0.937
RESID 168 (D): CA 52.812 52.812 57.359 -4.547
RESID 168 (D): CB 39.394 39.394 40.948 -1.554
RESID 168 (D): H 8.371 8.371 7.742 0.629
RESID 169 (K): N 123.006 123.006 118.615 4.391
RESID 169 (K): HA 4.138 4.138 3.881 0.257
RESID 169 (K): C 179.273 179.273 178.996 0.277
RESID 169 (K): CA 58.977 58.977 59.455 -0.478
RESID 169 (K): CB 32.306 32.306 31.828 0.478
RESID 169 (K): H 8.264 8.264 7.629 0.635
RESID 170 (E): N 120.238 120.238 119.322 0.916
RESID 170 (E): HA 4.133 4.133 4.242 -0.109
RESID 170 (E): C 179.453 179.453 178.918 0.535
RESID 170 (E): CA 58.929 58.929 57.836 1.093
RESID 170 (E): CB 29.591 29.591 29.645 -0.054
RESID 170 (E): H 8.204 8.204 8.048 0.156
RESID 171 (A): N 123.522 123.522 122.916 0.606
RESID 171 (A): HA 4.084 4.084 4.095 -0.011
RESID 171 (A): C 180.263 180.263 179.439 0.824
RESID 171 (A): CA 54.993 54.993 55.099 -0.105
RESID 171 (A): CB 18.331 18.331 18.226 0.105
RESID 171 (A): H 8.279 8.279 7.956 0.323
RESID 172 (A): N 121.911 121.911 120.891 1.020
RESID 172 (A): HA 4.198 4.198 3.937 0.261
RESID 172 (A): C 180.467 180.467 179.499 0.968
RESID 172 (A): CA 54.958 54.958 54.884 0.074
RESID 172 (A): CB 18.168 18.168 18.632 -0.464
RESID 172 (A): H 8.143 8.143 8.322 -0.179
RESID 173 (Q): N 118.931 118.931 118.779 0.152
RESID 173 (Q): HA 4.132 4.132 3.928 0.204
RESID 173 (Q): C 178.657 178.657 178.575 0.082
RESID 173 (Q): CA 58.500 58.500 59.214 -0.714
RESID 173 (Q): CB 28.348 28.348 28.639 -0.291
RESID 173 (Q): H 8.065 8.065 8.187 -0.122
RESID 174 (L): N 121.250 121.250 118.486 2.764
RESID 174 (L): HA 4.175 4.175 4.015 0.160
RESID 174 (L): C 179.040 179.040 179.299 -0.259
RESID 174 (L): CA 57.550 57.550 57.632 -0.082
RESID 174 (L): CB 42.125 42.125 41.483 0.642
RESID 174 (L): H 7.902 7.902 8.117 -0.215
RESID 175 (R): N 120.509 120.509 119.489 1.020
RESID 175 (R): HA 4.058 4.058 3.894 0.164
RESID 175 (R): C 178.197 178.197 178.254 -0.057
RESID 175 (R): CA 59.700 59.700 59.605 0.095
RESID 175 (R): CB 29.972 29.972 30.105 -0.133
RESID 175 (R): H 8.056 8.056 7.645 0.411
RESID 176 (E): N 118.494 118.494 118.631 -0.137
RESID 176 (E): HA 4.062 4.062 4.046 0.016
RESID 176 (E): C 178.719 178.719 179.042 -0.323
RESID 176 (E): CA 59.258 59.258 59.287 -0.029
RESID 176 (E): CB 29.422 29.422 28.985 0.437
RESID 176 (E): H 8.006 8.006 8.601 -0.595
RESID 177 (E): N 120.601 120.601 120.262 0.339
RESID 177 (E): HA 4.156 4.156 4.024 0.132
RESID 177 (E): C 176.261 176.261 179.186 -2.925
RESID 177 (E): CA 59.036 59.036 59.377 -0.341
RESID 177 (E): CB 30.149 30.149 29.389 0.760
RESID 177 (E): H 8.096 8.096 8.543 -0.447
RESID 178 (R): N 119.651 119.651 118.694 0.957
RESID 178 (R): HA 4.144 4.144 4.121 0.023
RESID 178 (R): C 177.636 177.636 179.248 -1.612
RESID 178 (R): CA 58.541 58.541 59.280 -0.739
RESID 178 (R): CB 29.694 29.694 30.285 -0.591
RESID 178 (R): H 8.084 8.084 7.757 0.327
RESID 179 (L): N 119.216 119.216 116.658 2.558
RESID 179 (L): HA 4.114 4.114 4.367 -0.253
RESID 179 (L): C 178.586 178.586 178.527 0.059
RESID 179 (L): CA 59.309 59.309 57.409 1.900
RESID 179 (L): CB 43.504 43.504 41.185 2.319
RESID 179 (L): H 8.295 8.295 7.796 0.499
RESID 180 (R): N 119.681 119.681 120.944 -1.263
RESID 180 (R): HA 4.313 4.313 4.044 0.269
RESID 180 (R): C 179.004 179.004 178.436 0.568
RESID 180 (R): CA 57.202 57.202 59.787 -2.585
RESID 180 (R): CB 29.908 29.908 30.288 -0.380
RESID 180 (R): H 8.059 8.059 8.503 -0.444
RESID 181 (Q): N 119.641 119.641 117.770 1.871
RESID 181 (Q): HA 4.314 4.314 4.077 0.237
RESID 181 (Q): C 176.876 176.876 178.620 -1.744
RESID 181 (Q): CA 57.057 57.057 58.618 -1.561
RESID 181 (Q): CB 29.829 29.829 28.102 1.727
RESID 181 (Q): H 8.115 8.115 8.392 -0.277
RESID 182 (Y): N 120.503 120.503 120.885 -0.382
RESID 182 (Y): HA 4.142 4.142 4.099 0.043
RESID 182 (Y): C 177.762 177.762 176.354 1.408
RESID 182 (Y): CA 58.316 58.316 61.784 -3.468
RESID 182 (Y): CB 36.915 36.915 38.171 -1.256
RESID 182 (Y): H 8.256 8.256 7.773 0.483
RESID 183 (A): N 123.019 123.019 120.657 2.362
RESID 183 (A): HA 4.159 4.159 3.963 0.196
RESID 183 (A): C 180.513 180.513 179.758 0.755
RESID 183 (A): CA 54.597 54.597 55.066 -0.469
RESID 183 (A): CB 18.309 18.309 18.346 -0.037
RESID 183 (A): H 8.209 8.209 7.510 0.699
RESID 184 (E): N 118.406 118.406 117.543 0.863
RESID 184 (E): HA 4.138 4.138 4.028 0.110
RESID 184 (E): C 179.958 179.958 178.570 1.388
RESID 184 (E): CA 58.284 58.284 58.878 -0.594
RESID 184 (E): CB 29.652 29.652 29.935 -0.283
RESID 184 (E): H 7.948 7.948 8.512 -0.564
RESID 185 (K): N 119.828 119.828 118.397 1.431
RESID 185 (K): C 178.391 178.391 178.356 0.035
RESID 185 (K): CA 59.208 59.208 58.420 0.788
RESID 185 (K): H 7.961 7.961 7.917 0.044
RESID 186 (K): N 119.929 119.929 118.358 1.571
RESID 186 (K): HA 4.158 4.158 4.212 -0.054
RESID 186 (K): C 177.227 177.227 178.154 -0.927
RESID 186 (K): CA 57.408 57.408 58.381 -0.973
RESID 186 (K): CB 32.791 32.791 32.818 -0.027
RESID 186 (K): H 7.907 7.907 7.569 0.338
RESID 187 (A): N 122.545 122.545 121.504 1.041
RESID 187 (A): HA 4.270 4.270 4.046 0.224
RESID 187 (A): C 177.861 177.861 177.770 0.091
RESID 187 (A): CA 52.983 52.983 54.158 -1.175
RESID 187 (A): CB 19.042 19.042 18.908 0.134
RESID 187 (A): H 7.823 7.823 7.596 0.227
RESID 188 (K): N 119.497 119.497 121.521 -2.024
RESID 188 (K): HA 4.293 4.293 4.501 -0.208
RESID 188 (K): C 176.410 176.410 175.042 1.368
RESID 188 (K): CA 56.265 56.265 55.073 1.192
RESID 188 (K): CB 32.916 32.916 31.578 1.338
RESID 188 (K): H 7.923 7.923 8.194 -0.271
RESID 189 (K): N 123.888 123.888 124.837 -0.949
RESID 189 (K): HA 4.611 4.611 4.765 -0.154
RESID 189 (K): C 174.445 174.445 174.113 0.332
RESID 189 (K): CA 54.320 54.320 53.708 0.612
RESID 189 (K): CB 32.515 32.515 32.009 0.506
RESID 189 (K): H 8.137 8.137 7.571 0.566
RESID 190 (P): HA 4.417 4.417 4.294 0.123
RESID 190 (P): CA 63.184 63.184 63.227 -0.043
RESID 190 (P): CB 32.141 32.141 31.631 0.510
RESID 191 (A): N 125.203 125.203 125.036 0.167
RESID 191 (A): C 176.605 176.605 176.184 0.421
RESID 191 (A): CA 52.209 52.209 52.807 -0.598
RESID 191 (A): CB 19.198 19.198 18.171 1.028
RESID 191 (A): H 8.365 8.365 8.312 0.053
N HA C CA CB H
RESID 151 (G): -0.815 ----- -1.373 0.082 ----- 0.388
RESID 152 (S): -1.758 0.396 -1.070 -2.890 0.825 -0.438
RESID 153 (E): 5.828 0.240 0.646 -1.400 0.615 0.053
RESID 154 (D): 2.127 ----- -0.030 -0.775 ----- 0.703
RESID 155 (D): 0.815 0.098 -2.166 -2.256 -0.613 0.255
RESID 156 (D): 1.404 0.027 ----- -1.573 -0.579 0.094
RESID 157 (I): -1.245 0.158 -2.359 0.370 2.054 0.489
RESID 158 (D): -0.584 ----- -0.245 -1.650 ----- 0.052
RESID 159 (L): 0.693 -0.068 0.185 -1.108 ----- -0.052
RESID 160 (F): -5.895 ----- 0.721 -0.636 0.206 0.096
RESID 161 (G): 3.742 ----- -0.335 0.654 ----- 0.013
RESID 162 (S): -0.959 -0.082 -0.002 -1.790 0.510 -0.225
RESID 163 (D): 3.915 -0.063 -0.651 0.567 -1.222 0.485
RESID 164 (N): 3.808 0.312 -0.086 -2.421 1.830 -0.097
RESID 165 (E): 4.183 -0.109 -1.023 0.418 0.188 0.244
RESID 166 (E): 0.679 0.036 0.028 -0.784 1.274 0.059
RESID 167 (E): 3.018 -0.094 1.521 1.836 1.304 -0.185
RESID 168 (D): 0.659 0.469 0.937 -4.547 -1.554 0.629
RESID 169 (K): 4.391 0.257 0.277 -0.478 0.478 0.635
RESID 170 (E): 0.916 -0.109 0.535 1.093 -0.054 0.156
RESID 171 (A): 0.606 -0.011 0.824 -0.105 0.105 0.323
RESID 172 (A): 1.020 0.261 0.968 0.074 -0.464 -0.179
RESID 173 (Q): 0.152 0.204 0.082 -0.714 -0.291 -0.122
RESID 174 (L): 2.764 0.160 -0.259 -0.082 0.642 -0.215
RESID 175 (R): 1.020 0.164 -0.057 0.095 -0.133 0.411
RESID 176 (E): -0.137 0.016 -0.323 -0.029 0.437 -0.595
RESID 177 (E): 0.339 0.132 -2.925 -0.341 0.760 -0.447
RESID 178 (R): 0.957 0.023 -1.612 -0.739 -0.591 0.327
RESID 179 (L): 2.558 -0.253 0.059 1.900 2.319 0.499
RESID 180 (R): -1.263 0.269 0.568 -2.585 -0.380 -0.444
RESID 181 (Q): 1.871 0.237 -1.744 -1.561 1.727 -0.277
RESID 182 (Y): -0.382 0.043 1.408 -3.468 -1.256 0.483
RESID 183 (A): 2.362 0.196 0.755 -0.469 -0.037 0.699
RESID 184 (E): 0.863 0.110 1.388 -0.594 -0.283 -0.564
RESID 185 (K): 1.431 ----- 0.035 0.788 ----- 0.044
RESID 186 (K): 1.571 -0.054 -0.927 -0.973 -0.027 0.338
RESID 187 (A): 1.041 0.224 0.091 -1.175 0.134 0.227
RESID 188 (K): -2.024 -0.208 1.368 1.192 1.338 -0.271
RESID 189 (K): -0.949 -0.154 0.332 0.612 0.506 0.566
RESID 190 (P): ----- 0.123 ----- -0.043 0.510 -----
RESID 191 (A): 0.167 ----- 0.421 -0.598 1.028 0.053
DATA CS_STAT_INFO N RMS: 2.314 ppm Count: 40 Average Difference: -0.972 +/- 2.127 ppm
DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 39 Average Difference: -0.076 +/- 0.171 ppm
DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 39 Average Difference: 0.104 +/- 1.062 ppm
DATA CS_STAT_INFO CA RMS: 1.479 ppm Count: 42 Average Difference: 0.595 +/- 1.370 ppm
DATA CS_STAT_INFO CB RMS: 0.953 ppm Count: 36 Average Difference: -0.324 +/- 0.909 ppm
DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 40 Average Difference: -0.105 +/- 0.361 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.730 -0.224
RESID 150 (P): CA 63.495 63.495 62.328 1.167
RESID 150 (P): CB 32.085 32.085 32.860 -0.775
RESID 151 (G): N 110.953 110.953 112.077 -1.124
RESID 151 (G): C 174.395 174.395 175.730 -1.335
RESID 151 (G): CA 45.294 45.294 45.427 -0.133
RESID 151 (G): H 8.740 8.740 8.734 0.006
RESID 152 (S): N 115.917 115.917 115.196 0.721
RESID 152 (S): HA 4.512 4.512 4.556 -0.044
RESID 152 (S): C 175.140 175.140 175.747 -0.607
RESID 152 (S): CA 58.509 58.509 58.589 -0.080
RESID 152 (S): CB 63.964 63.964 63.858 0.105
RESID 152 (S): H 8.274 8.274 8.249 0.025
RESID 153 (E): N 122.819 122.819 121.888 0.931
RESID 153 (E): HA 4.310 4.310 4.047 0.263
RESID 153 (E): C 176.780 176.780 176.713 0.067
RESID 153 (E): CA 57.043 57.043 58.490 -1.447
RESID 153 (E): CB 29.799 29.799 29.351 0.449
RESID 153 (E): H 8.733 8.733 8.662 0.071
RESID 154 (D): N 120.440 120.440 119.726 0.714
RESID 154 (D): C 176.200 176.200 177.733 -1.533
RESID 154 (D): CA 54.914 54.914 56.717 -1.803
RESID 154 (D): H 8.262 8.262 8.224 0.038
RESID 155 (D): N 120.336 120.336 118.660 1.676
RESID 155 (D): HA 4.611 4.611 4.502 0.109
RESID 155 (D): C 175.227 175.227 178.325 -3.098
RESID 155 (D): CA 54.277 54.277 55.885 -1.608
RESID 155 (D): CB 41.237 41.237 40.364 0.873
RESID 155 (D): H 8.491 8.491 8.081 0.410
RESID 156 (D): N 119.926 119.926 120.197 -0.271
RESID 156 (D): HA 4.611 4.611 4.489 0.122
RESID 156 (D): CA 54.171 54.171 56.159 -1.988
RESID 156 (D): CB 41.279 41.279 41.186 0.093
RESID 156 (D): H 7.943 7.943 8.308 -0.365
RESID 157 (I): N 119.869 119.869 117.379 2.490
RESID 157 (I): HA 4.172 4.172 4.246 -0.074
RESID 157 (I): C 173.385 173.385 175.365 -1.980
RESID 157 (I): CA 60.740 60.740 59.365 1.375
RESID 157 (I): CB 39.997 39.997 37.015 2.982
RESID 157 (I): H 8.033 8.033 7.245 0.788
RESID 158 (D): N 125.515 125.515 122.506 3.009
RESID 158 (D): C 176.401 176.401 176.060 0.341
RESID 158 (D): CA 52.597 52.597 54.785 -2.188
RESID 158 (D): H 8.427 8.427 7.652 0.775
RESID 159 (L): N 123.019 123.019 125.085 -2.066
RESID 159 (L): HA 4.191 4.191 4.462 -0.271
RESID 159 (L): C 177.583 177.583 176.809 0.774
RESID 159 (L): CA 54.731 54.731 55.448 -0.717
RESID 159 (L): H 8.221 8.221 7.980 0.241
RESID 160 (F): N 112.586 112.586 118.769 -6.183
RESID 160 (F): C 176.549 176.549 175.054 1.495
RESID 160 (F): CA 57.206 57.206 58.041 -0.835
RESID 160 (F): CB 39.472 39.472 39.189 0.283
RESID 160 (F): H 7.953 7.953 8.315 -0.362
RESID 161 (G): N 109.713 109.713 107.225 2.488
RESID 161 (G): C 174.151 174.151 174.054 0.097
RESID 161 (G): CA 45.484 45.484 44.329 1.155
RESID 161 (G): H 7.915 7.915 7.755 0.160
RESID 162 (S): N 115.991 115.991 118.664 -2.673
RESID 162 (S): HA 4.486 4.486 4.215 0.271
RESID 162 (S): C 174.343 174.343 174.439 -0.096
RESID 162 (S): CA 58.326 58.326 60.463 -2.137
RESID 162 (S): CB 64.088 64.088 63.545 0.543
RESID 162 (S): H 8.405 8.405 8.611 -0.206
RESID 163 (D): N 122.774 122.774 115.797 6.977
RESID 163 (D): HA 4.668 4.668 4.740 -0.072
RESID 163 (D): C 175.908 175.908 175.211 0.697
RESID 163 (D): CA 54.548 54.548 53.477 1.071
RESID 163 (D): CB 41.338 41.338 43.004 -1.666
RESID 163 (D): H 8.553 8.553 7.500 1.053
RESID 164 (N): N 119.046 119.046 122.684 -3.638
RESID 164 (N): HA 4.738 4.738 4.483 0.255
RESID 164 (N): C 175.009 175.009 175.942 -0.933
RESID 164 (N): CA 52.947 52.947 55.335 -2.388
RESID 164 (N): CB 39.270 39.270 39.169 0.101
RESID 164 (N): H 8.488 8.488 8.749 -0.261
RESID 165 (E): N 121.807 121.807 118.284 3.523
RESID 165 (E): HA 4.165 4.165 4.125 0.040
RESID 165 (E): C 177.925 177.925 177.834 0.091
RESID 165 (E): CA 58.273 58.273 58.501 -0.228
RESID 165 (E): CB 29.978 29.978 30.029 -0.050
RESID 165 (E): H 8.581 8.581 8.321 0.260
RESID 166 (E): N 120.611 120.611 118.614 1.997
RESID 166 (E): HA 4.171 4.171 4.166 0.005
RESID 166 (E): C 178.201 178.201 178.809 -0.608
RESID 166 (E): CA 57.975 57.975 58.535 -0.560
RESID 166 (E): CB 29.748 29.748 29.666 0.082
RESID 166 (E): H 8.365 8.365 7.792 0.573
RESID 167 (E): N 121.500 121.500 119.390 2.110
RESID 167 (E): HA 4.141 4.141 4.149 -0.008
RESID 167 (E): C 178.386 178.386 177.557 0.829
RESID 167 (E): CA 57.936 57.936 56.206 1.730
RESID 167 (E): CB 30.221 30.221 29.077 1.144
RESID 167 (E): H 8.234 8.234 8.215 0.019
RESID 168 (D): N 121.767 121.767 119.994 1.773
RESID 168 (D): HA 4.738 4.738 4.262 0.476
RESID 168 (D): C 178.485 178.485 177.704 0.781
RESID 168 (D): CA 52.812 52.812 57.206 -4.394
RESID 168 (D): CB 39.394 39.394 40.805 -1.411
RESID 168 (D): H 8.371 8.371 8.632 -0.261
RESID 169 (K): N 123.006 123.006 118.412 4.594
RESID 169 (K): HA 4.138 4.138 3.856 0.282
RESID 169 (K): C 179.273 179.273 178.937 0.336
RESID 169 (K): CA 58.977 58.977 59.529 -0.552
RESID 169 (K): CB 32.306 32.306 31.745 0.561
RESID 169 (K): H 8.264 8.264 7.648 0.616
RESID 170 (E): N 120.238 120.238 119.246 0.992
RESID 170 (E): HA 4.133 4.133 4.275 -0.142
RESID 170 (E): C 179.453 179.453 178.915 0.538
RESID 170 (E): CA 58.929 58.929 57.802 1.127
RESID 170 (E): CB 29.591 29.591 29.638 -0.047
RESID 170 (E): H 8.204 8.204 8.028 0.176
RESID 171 (A): N 123.522 123.522 122.920 0.602
RESID 171 (A): HA 4.084 4.084 4.122 -0.038
RESID 171 (A): C 180.263 180.263 179.425 0.838
RESID 171 (A): CA 54.993 54.993 55.075 -0.082
RESID 171 (A): CB 18.331 18.331 18.213 0.118
RESID 171 (A): H 8.279 8.279 7.600 0.679
RESID 172 (A): N 121.911 121.911 121.087 0.824
RESID 172 (A): HA 4.198 4.198 3.957 0.241
RESID 172 (A): C 180.467 180.467 179.348 1.119
RESID 172 (A): CA 54.958 54.958 54.795 0.163
RESID 172 (A): CB 18.168 18.168 18.692 -0.524
RESID 172 (A): H 8.143 8.143 8.278 -0.135
RESID 173 (Q): N 118.931 118.931 118.891 0.040
RESID 173 (Q): HA 4.132 4.132 3.931 0.201
RESID 173 (Q): C 178.657 178.657 178.751 -0.094
RESID 173 (Q): CA 58.500 58.500 59.247 -0.747
RESID 173 (Q): CB 28.348 28.348 28.673 -0.325
RESID 173 (Q): H 8.065 8.065 8.281 -0.216
RESID 174 (L): N 121.250 121.250 118.175 3.075
RESID 174 (L): HA 4.175 4.175 3.994 0.181
RESID 174 (L): C 179.040 179.040 178.764 0.276
RESID 174 (L): CA 57.550 57.550 57.835 -0.285
RESID 174 (L): CB 42.125 42.125 41.490 0.635
RESID 174 (L): H 7.902 7.902 8.306 -0.404
RESID 175 (R): N 120.509 120.509 119.559 0.950
RESID 175 (R): HA 4.058 4.058 3.906 0.152
RESID 175 (R): C 178.197 178.197 178.193 0.004
RESID 175 (R): CA 59.700 59.700 59.598 0.102
RESID 175 (R): CB 29.972 29.972 30.113 -0.141
RESID 175 (R): H 8.056 8.056 7.609 0.447
RESID 176 (E): N 118.494 118.494 118.349 0.145
RESID 176 (E): HA 4.062 4.062 4.067 -0.005
RESID 176 (E): C 178.719 178.719 179.165 -0.446
RESID 176 (E): CA 59.258 59.258 59.396 -0.138
RESID 176 (E): CB 29.422 29.422 29.130 0.292
RESID 176 (E): H 8.006 8.006 8.698 -0.692
RESID 177 (E): N 120.601 120.601 119.473 1.128
RESID 177 (E): HA 4.156 4.156 4.029 0.127
RESID 177 (E): C 176.261 176.261 179.125 -2.864
RESID 177 (E): CA 59.036 59.036 59.222 -0.186
RESID 177 (E): CB 30.149 30.149 29.615 0.534
RESID 177 (E): H 8.096 8.096 8.300 -0.204
RESID 178 (R): N 119.651 119.651 119.288 0.363
RESID 178 (R): HA 4.144 4.144 4.225 -0.081
RESID 178 (R): C 177.636 177.636 179.142 -1.506
RESID 178 (R): CA 58.541 58.541 59.432 -0.891
RESID 178 (R): CB 29.694 29.694 30.448 -0.754
RESID 178 (R): H 8.084 8.084 7.699 0.385
RESID 179 (L): N 119.216 119.216 118.239 0.977
RESID 179 (L): HA 4.114 4.114 4.335 -0.221
RESID 179 (L): C 178.586 178.586 179.056 -0.470
RESID 179 (L): CA 59.309 59.309 57.830 1.480
RESID 179 (L): CB 43.504 43.504 40.879 2.625
RESID 179 (L): H 8.295 8.295 8.262 0.033
RESID 180 (R): N 119.681 119.681 120.114 -0.433
RESID 180 (R): HA 4.313 4.313 4.146 0.167
RESID 180 (R): C 179.004 179.004 178.746 0.258
RESID 180 (R): CA 57.202 57.202 59.743 -2.541
RESID 180 (R): CB 29.908 29.908 29.976 -0.068
RESID 180 (R): H 8.059 8.059 8.361 -0.302
RESID 181 (Q): N 119.641 119.641 120.014 -0.373
RESID 181 (Q): HA 4.314 4.314 4.034 0.280
RESID 181 (Q): C 176.876 176.876 178.868 -1.992
RESID 181 (Q): CA 57.057 57.057 59.050 -1.993
RESID 181 (Q): CB 29.829 29.829 28.656 1.173
RESID 181 (Q): H 8.115 8.115 8.135 -0.020
RESID 182 (Y): N 120.503 120.503 119.838 0.665
RESID 182 (Y): HA 4.142 4.142 4.113 0.029
RESID 182 (Y): C 177.762 177.762 177.450 0.312
RESID 182 (Y): CA 58.316 58.316 61.906 -3.590
RESID 182 (Y): CB 36.915 36.915 38.139 -1.224
RESID 182 (Y): H 8.256 8.256 8.683 -0.427
RESID 183 (A): N 123.019 123.019 121.606 1.413
RESID 183 (A): HA 4.159 4.159 3.992 0.167
RESID 183 (A): C 180.513 180.513 179.796 0.717
RESID 183 (A): CA 54.597 54.597 55.316 -0.719
RESID 183 (A): CB 18.309 18.309 18.129 0.180
RESID 183 (A): H 8.209 8.209 7.892 0.317
RESID 184 (E): N 118.406 118.406 118.300 0.106
RESID 184 (E): HA 4.138 4.138 3.942 0.196
RESID 184 (E): C 179.958 179.958 179.157 0.801
RESID 184 (E): CA 58.284 58.284 59.432 -1.148
RESID 184 (E): CB 29.652 29.652 29.377 0.276
RESID 184 (E): H 7.948 7.948 8.434 -0.486
RESID 185 (K): N 119.828 119.828 119.879 -0.051
RESID 185 (K): C 178.391 178.391 179.198 -0.807
RESID 185 (K): CA 59.208 59.208 58.892 0.316
RESID 185 (K): H 7.961 7.961 8.018 -0.057
RESID 186 (K): N 119.929 119.929 118.163 1.766
RESID 186 (K): HA 4.158 4.158 4.493 -0.335
RESID 186 (K): C 177.227 177.227 178.613 -1.386
RESID 186 (K): CA 57.408 57.408 57.902 -0.494
RESID 186 (K): CB 32.791 32.791 32.190 0.601
RESID 186 (K): H 7.907 7.907 7.662 0.245
RESID 187 (A): N 122.545 122.545 121.258 1.287
RESID 187 (A): HA 4.270 4.270 4.225 0.045
RESID 187 (A): C 177.861 177.861 178.907 -1.046
RESID 187 (A): CA 52.983 52.983 54.575 -1.592
RESID 187 (A): CB 19.042 19.042 18.848 0.194
RESID 187 (A): H 7.823 7.823 8.103 -0.280
RESID 188 (K): N 119.497 119.497 117.426 2.071
RESID 188 (K): HA 4.293 4.293 4.299 -0.006
RESID 188 (K): C 176.410 176.410 176.640 -0.230
RESID 188 (K): CA 56.265 56.265 56.939 -0.674
RESID 188 (K): CB 32.916 32.916 34.081 -1.165
RESID 188 (K): H 7.923 7.923 7.984 -0.061
RESID 189 (K): N 123.888 123.888 119.888 4.000
RESID 189 (K): HA 4.611 4.611 4.777 -0.166
RESID 189 (K): C 174.445 174.445 174.404 0.041
RESID 189 (K): CA 54.320 54.320 53.091 1.229
RESID 189 (K): CB 32.515 32.515 33.388 -0.873
RESID 189 (K): H 8.137 8.137 7.851 0.286
RESID 190 (P): HA 4.417 4.417 4.542 -0.125
RESID 190 (P): CA 63.184 63.184 62.721 0.463
RESID 190 (P): CB 32.141 32.141 31.563 0.578
RESID 191 (A): N 125.203 125.203 122.549 2.654
RESID 191 (A): C 176.605 176.605 176.546 0.059
RESID 191 (A): CA 52.209 52.209 51.399 0.810
RESID 191 (A): CB 19.198 19.198 20.483 -1.285
RESID 191 (A): H 8.365 8.365 7.838 0.527
N HA C CA CB H
RESID 151 (G): -1.124 ----- -1.335 -0.133 ----- 0.006
RESID 152 (S): 0.721 -0.044 -0.607 -0.080 0.105 0.025
RESID 153 (E): 0.931 0.263 0.067 -1.447 0.449 0.071
RESID 154 (D): 0.714 ----- -1.533 -1.803 ----- 0.038
RESID 155 (D): 1.676 0.109 -3.098 -1.608 0.873 0.410
RESID 156 (D): -0.271 0.122 ----- -1.988 0.093 -0.365
RESID 157 (I): 2.490 -0.074 -1.980 1.375 2.982 0.788
RESID 158 (D): 3.009 ----- 0.341 -2.188 ----- 0.775
RESID 159 (L): -2.066 -0.271 0.774 -0.717 ----- 0.241
RESID 160 (F): -6.183 ----- 1.495 -0.835 0.283 -0.362
RESID 161 (G): 2.488 ----- 0.097 1.155 ----- 0.160
RESID 162 (S): -2.673 0.271 -0.096 -2.137 0.543 -0.206
RESID 163 (D): 6.977 -0.072 0.697 1.071 -1.666 1.053
RESID 164 (N): -3.638 0.255 -0.933 -2.388 0.101 -0.261
RESID 165 (E): 3.523 0.040 0.091 -0.228 -0.050 0.260
RESID 166 (E): 1.997 0.005 -0.608 -0.560 0.082 0.573
RESID 167 (E): 2.110 -0.008 0.829 1.730 1.144 0.019
RESID 168 (D): 1.773 0.476 0.781 -4.394 -1.411 -0.261
RESID 169 (K): 4.594 0.282 0.336 -0.552 0.561 0.616
RESID 170 (E): 0.992 -0.142 0.538 1.127 -0.047 0.176
RESID 171 (A): 0.602 -0.038 0.838 -0.082 0.118 0.679
RESID 172 (A): 0.824 0.241 1.119 0.163 -0.524 -0.135
RESID 173 (Q): 0.040 0.201 -0.094 -0.747 -0.325 -0.216
RESID 174 (L): 3.075 0.181 0.276 -0.285 0.635 -0.404
RESID 175 (R): 0.950 0.152 0.004 0.102 -0.141 0.447
RESID 176 (E): 0.145 -0.005 -0.446 -0.138 0.292 -0.692
RESID 177 (E): 1.128 0.127 -2.864 -0.186 0.534 -0.204
RESID 178 (R): 0.363 -0.081 -1.506 -0.891 -0.754 0.385
RESID 179 (L): 0.977 -0.221 -0.470 1.480 2.625 0.033
RESID 180 (R): -0.433 0.167 0.258 -2.541 -0.068 -0.302
RESID 181 (Q): -0.373 0.280 -1.992 -1.993 1.173 -0.020
RESID 182 (Y): 0.665 0.029 0.312 -3.590 -1.224 -0.427
RESID 183 (A): 1.413 0.167 0.717 -0.719 0.180 0.317
RESID 184 (E): 0.106 0.196 0.801 -1.148 0.276 -0.486
RESID 185 (K): -0.051 ----- -0.807 0.316 ----- -0.057
RESID 186 (K): 1.766 -0.335 -1.386 -0.494 0.601 0.245
RESID 187 (A): 1.287 0.045 -1.046 -1.592 0.194 -0.280
RESID 188 (K): 2.071 -0.006 -0.230 -0.674 -1.165 -0.061
RESID 189 (K): 4.000 -0.166 0.041 1.229 -0.873 0.286
RESID 190 (P): ----- -0.125 ----- 0.463 0.578 -----
RESID 191 (A): 2.654 ----- 0.059 0.810 -1.285 0.527
DATA CS_STAT_INFO N RMS: 2.418 ppm Count: 40 Average Difference: -0.981 +/- 2.238 ppm
DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 39 Average Difference: -0.048 +/- 0.182 ppm
DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 39 Average Difference: 0.271 +/- 1.070 ppm
DATA CS_STAT_INFO CA RMS: 1.486 ppm Count: 42 Average Difference: 0.570 +/- 1.389 ppm
DATA CS_STAT_INFO CB RMS: 0.963 ppm Count: 36 Average Difference: -0.114 +/- 0.970 ppm
DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 40 Average Difference: -0.085 +/- 0.400 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.540 -0.034
RESID 150 (P): CA 63.495 63.495 62.522 0.973
RESID 150 (P): CB 32.085 32.085 32.533 -0.448
RESID 151 (G): N 110.953 110.953 106.890 4.063
RESID 151 (G): C 174.395 174.395 175.410 -1.015
RESID 151 (G): CA 45.294 45.294 45.248 0.046
RESID 151 (G): H 8.740 8.740 8.126 0.614
RESID 152 (S): N 115.917 115.917 120.076 -4.159
RESID 152 (S): HA 4.512 4.512 4.649 -0.137
RESID 152 (S): C 175.140 175.140 175.136 0.004
RESID 152 (S): CA 58.509 58.509 57.227 1.282
RESID 152 (S): CB 63.964 63.964 62.587 1.377
RESID 152 (S): H 8.274 8.274 8.588 -0.314
RESID 153 (E): N 122.819 122.819 123.661 -0.842
RESID 153 (E): HA 4.310 4.310 3.853 0.457
RESID 153 (E): C 176.780 176.780 177.762 -0.982
RESID 153 (E): CA 57.043 57.043 60.252 -3.209
RESID 153 (E): CB 29.799 29.799 29.655 0.144
RESID 153 (E): H 8.733 8.733 7.694 1.039
RESID 154 (D): N 120.440 120.440 117.573 2.867
RESID 154 (D): C 176.200 176.200 177.240 -1.040
RESID 154 (D): CA 54.914 54.914 57.137 -2.223
RESID 154 (D): H 8.262 8.262 8.665 -0.403
RESID 155 (D): N 120.336 120.336 118.827 1.509
RESID 155 (D): HA 4.611 4.611 4.463 0.148
RESID 155 (D): C 175.227 175.227 177.081 -1.854
RESID 155 (D): CA 54.277 54.277 56.427 -2.150
RESID 155 (D): CB 41.237 41.237 41.288 -0.051
RESID 155 (D): H 8.491 8.491 7.477 1.014
RESID 156 (D): N 119.926 119.926 119.085 0.841
RESID 156 (D): HA 4.611 4.611 4.576 0.035
RESID 156 (D): CA 54.171 54.171 56.089 -1.918
RESID 156 (D): CB 41.279 41.279 42.296 -1.017
RESID 156 (D): H 7.943 7.943 8.343 -0.400
RESID 157 (I): N 119.869 119.869 120.897 -1.028
RESID 157 (I): HA 4.172 4.172 4.041 0.131
RESID 157 (I): C 173.385 173.385 175.439 -2.054
RESID 157 (I): CA 60.740 60.740 60.985 -0.245
RESID 157 (I): CB 39.997 39.997 36.398 3.599
RESID 157 (I): H 8.033 8.033 7.829 0.204
RESID 158 (D): N 125.515 125.515 128.387 -2.872
RESID 158 (D): C 176.401 176.401 175.279 1.122
RESID 158 (D): CA 52.597 52.597 53.591 -0.994
RESID 158 (D): H 8.427 8.427 8.175 0.252
RESID 159 (L): N 123.019 123.019 124.667 -1.648
RESID 159 (L): HA 4.191 4.191 4.628 -0.437
RESID 159 (L): C 177.583 177.583 177.076 0.507
RESID 159 (L): CA 54.731 54.731 54.782 -0.051
RESID 159 (L): H 8.221 8.221 8.338 -0.117
RESID 160 (F): N 112.586 112.586 118.069 -5.483
RESID 160 (F): C 176.549 176.549 176.966 -0.417
RESID 160 (F): CA 57.206 57.206 58.246 -1.040
RESID 160 (F): CB 39.472 39.472 38.794 0.678
RESID 160 (F): H 7.953 7.953 7.677 0.276
RESID 161 (G): N 109.713 109.713 107.665 2.048
RESID 161 (G): C 174.151 174.151 174.567 -0.416
RESID 161 (G): CA 45.484 45.484 45.154 0.330
RESID 161 (G): H 7.915 7.915 8.489 -0.574
RESID 162 (S): N 115.991 115.991 113.581 2.410
RESID 162 (S): HA 4.486 4.486 3.982 0.504
RESID 162 (S): C 174.343 174.343 172.856 1.487
RESID 162 (S): CA 58.326 58.326 59.200 -0.875
RESID 162 (S): CB 64.088 64.088 62.428 1.659
RESID 162 (S): H 8.405 8.405 7.864 0.541
RESID 163 (D): N 122.774 122.774 118.358 4.416
RESID 163 (D): HA 4.668 4.668 4.741 -0.073
RESID 163 (D): C 175.908 175.908 174.345 1.563
RESID 163 (D): CA 54.548 54.548 54.312 0.235
RESID 163 (D): CB 41.338 41.338 43.819 -2.482
RESID 163 (D): H 8.553 8.553 8.334 0.219
RESID 164 (N): N 119.046 119.046 121.498 -2.452
RESID 164 (N): HA 4.738 4.738 4.552 0.186
RESID 164 (N): C 175.009 175.009 175.993 -0.984
RESID 164 (N): CA 52.947 52.947 54.323 -1.376
RESID 164 (N): CB 39.270 39.270 39.756 -0.486
RESID 164 (N): H 8.488 8.488 8.582 -0.095
RESID 165 (E): N 121.807 121.807 119.098 2.709
RESID 165 (E): HA 4.165 4.165 4.119 0.046
RESID 165 (E): C 177.925 177.925 177.880 0.045
RESID 165 (E): CA 58.273 58.273 58.670 -0.397
RESID 165 (E): CB 29.978 29.978 29.373 0.605
RESID 165 (E): H 8.581 8.581 8.621 -0.040
RESID 166 (E): N 120.611 120.611 120.382 0.229
RESID 166 (E): HA 4.171 4.171 4.074 0.097
RESID 166 (E): C 178.201 178.201 177.686 0.515
RESID 166 (E): CA 57.975 57.975 58.399 -0.424
RESID 166 (E): CB 29.748 29.748 28.709 1.039
RESID 166 (E): H 8.365 8.365 8.369 -0.004
RESID 167 (E): N 121.500 121.500 119.104 2.396
RESID 167 (E): HA 4.141 4.141 4.312 -0.171
RESID 167 (E): C 178.386 178.386 176.666 1.720
RESID 167 (E): CA 57.936 57.936 54.910 3.026
RESID 167 (E): CB 30.221 30.221 28.979 1.242
RESID 167 (E): H 8.234 8.234 8.352 -0.118
RESID 168 (D): N 121.767 121.767 120.992 0.775
RESID 168 (D): HA 4.738 4.738 4.173 0.565
RESID 168 (D): C 178.485 178.485 177.632 0.853
RESID 168 (D): CA 52.812 52.812 57.820 -5.008
RESID 168 (D): CB 39.394 39.394 41.110 -1.716
RESID 168 (D): H 8.371 8.371 7.655 0.716
RESID 169 (K): N 123.006 123.006 117.764 5.242
RESID 169 (K): HA 4.138 4.138 3.920 0.218
RESID 169 (K): C 179.273 179.273 179.083 0.190
RESID 169 (K): CA 58.977 58.977 59.242 -0.265
RESID 169 (K): CB 32.306 32.306 31.921 0.385
RESID 169 (K): H 8.264 8.264 8.457 -0.193
RESID 170 (E): N 120.238 120.238 119.271 0.967
RESID 170 (E): HA 4.133 4.133 4.267 -0.134
RESID 170 (E): C 179.453 179.453 178.690 0.763
RESID 170 (E): CA 58.929 58.929 57.835 1.094
RESID 170 (E): CB 29.591 29.591 29.871 -0.280
RESID 170 (E): H 8.204 8.204 8.116 0.088
RESID 171 (A): N 123.522 123.522 123.655 -0.133
RESID 171 (A): HA 4.084 4.084 4.005 0.079
RESID 171 (A): C 180.263 180.263 179.208 1.055
RESID 171 (A): CA 54.993 54.993 55.409 -0.416
RESID 171 (A): CB 18.331 18.331 18.355 -0.024
RESID 171 (A): H 8.279 8.279 8.382 -0.103
RESID 172 (A): N 121.911 121.911 120.307 1.604
RESID 172 (A): HA 4.198 4.198 4.021 0.177
RESID 172 (A): C 180.467 180.467 179.446 1.021
RESID 172 (A): CA 54.958 54.958 54.491 0.467
RESID 172 (A): CB 18.168 18.168 18.762 -0.595
RESID 172 (A): H 8.143 8.143 7.650 0.493
RESID 173 (Q): N 118.931 118.931 119.269 -0.338
RESID 173 (Q): HA 4.132 4.132 3.936 0.196
RESID 173 (Q): C 178.657 178.657 178.731 -0.074
RESID 173 (Q): CA 58.500 58.500 59.220 -0.720
RESID 173 (Q): CB 28.348 28.348 28.702 -0.354
RESID 173 (Q): H 8.065 8.065 7.787 0.278
RESID 174 (L): N 121.250 121.250 118.983 2.267
RESID 174 (L): HA 4.175 4.175 3.914 0.261
RESID 174 (L): C 179.040 179.040 178.721 0.319
RESID 174 (L): CA 57.550 57.550 57.811 -0.261
RESID 174 (L): CB 42.125 42.125 41.374 0.751
RESID 174 (L): H 7.902 7.902 8.640 -0.738
RESID 175 (R): N 120.509 120.509 119.668 0.841
RESID 175 (R): HA 4.058 4.058 3.803 0.255
RESID 175 (R): C 178.197 178.197 178.428 -0.231
RESID 175 (R): CA 59.700 59.700 59.713 -0.013
RESID 175 (R): CB 29.972 29.972 30.250 -0.279
RESID 175 (R): H 8.056 8.056 7.681 0.375
RESID 176 (E): N 118.494 118.494 118.107 0.387
RESID 176 (E): HA 4.062 4.062 4.102 -0.040
RESID 176 (E): C 178.719 178.719 179.062 -0.343
RESID 176 (E): CA 59.258 59.258 59.359 -0.101
RESID 176 (E): CB 29.422 29.422 29.164 0.258
RESID 176 (E): H 8.006 8.006 8.556 -0.550
RESID 177 (E): N 120.601 120.601 120.379 0.222
RESID 177 (E): HA 4.156 4.156 4.006 0.150
RESID 177 (E): C 176.261 176.261 179.181 -2.920
RESID 177 (E): CA 59.036 59.036 59.400 -0.364
RESID 177 (E): CB 30.149 30.149 29.521 0.628
RESID 177 (E): H 8.096 8.096 8.652 -0.556
RESID 178 (R): N 119.651 119.651 118.792 0.859
RESID 178 (R): HA 4.144 4.144 4.094 0.050
RESID 178 (R): C 177.636 177.636 178.906 -1.270
RESID 178 (R): CA 58.541 58.541 59.933 -1.392
RESID 178 (R): CB 29.694 29.694 30.160 -0.466
RESID 178 (R): H 8.084 8.084 8.413 -0.329
RESID 179 (L): N 119.216 119.216 117.351 1.865
RESID 179 (L): HA 4.114 4.114 4.322 -0.208
RESID 179 (L): C 178.586 178.586 178.431 0.155
RESID 179 (L): CA 59.309 59.309 57.346 1.963
RESID 179 (L): CB 43.504 43.504 40.936 2.568
RESID 179 (L): H 8.295 8.295 7.391 0.904
RESID 180 (R): N 119.681 119.681 120.639 -0.958
RESID 180 (R): HA 4.313 4.313 3.904 0.409
RESID 180 (R): C 179.004 179.004 178.469 0.535
RESID 180 (R): CA 57.202 57.202 60.134 -2.932
RESID 180 (R): CB 29.908 29.908 30.134 -0.226
RESID 180 (R): H 8.059 8.059 8.795 -0.736
RESID 181 (Q): N 119.641 119.641 117.722 1.919
RESID 181 (Q): HA 4.314 4.314 4.027 0.287
RESID 181 (Q): C 176.876 176.876 178.518 -1.642
RESID 181 (Q): CA 57.057 57.057 58.836 -1.779
RESID 181 (Q): CB 29.829 29.829 28.719 1.110
RESID 181 (Q): H 8.115 8.115 8.166 -0.051
RESID 182 (Y): N 120.503 120.503 121.353 -0.850
RESID 182 (Y): HA 4.142 4.142 4.007 0.135
RESID 182 (Y): C 177.762 177.762 177.014 0.748
RESID 182 (Y): CA 58.316 58.316 61.682 -3.366
RESID 182 (Y): CB 36.915 36.915 38.325 -1.411
RESID 182 (Y): H 8.256 8.256 7.907 0.349
RESID 183 (A): N 123.019 123.019 120.858 2.161
RESID 183 (A): HA 4.159 4.159 3.904 0.255
RESID 183 (A): C 180.513 180.513 179.710 0.803
RESID 183 (A): CA 54.597 54.597 55.415 -0.818
RESID 183 (A): CB 18.309 18.309 18.035 0.274
RESID 183 (A): H 8.209 8.209 8.521 -0.312
RESID 184 (E): N 118.406 118.406 118.487 -0.081
RESID 184 (E): HA 4.138 4.138 3.907 0.231
RESID 184 (E): C 179.958 179.958 179.300 0.658
RESID 184 (E): CA 58.284 58.284 59.649 -1.365
RESID 184 (E): CB 29.652 29.652 29.541 0.111
RESID 184 (E): H 7.948 7.948 8.435 -0.487
RESID 185 (K): N 119.828 119.828 119.662 0.166
RESID 185 (K): C 178.391 178.391 179.433 -1.042
RESID 185 (K): CA 59.208 59.208 59.474 -0.266
RESID 185 (K): H 7.961 7.961 8.269 -0.308
RESID 186 (K): N 119.929 119.929 118.772 1.157
RESID 186 (K): HA 4.158 4.158 4.017 0.141
RESID 186 (K): C 177.227 177.227 179.269 -2.042
RESID 186 (K): CA 57.408 57.408 57.973 -0.565
RESID 186 (K): CB 32.791 32.791 31.537 1.254
RESID 186 (K): H 7.907 7.907 8.108 -0.201
RESID 187 (A): N 122.545 122.545 120.355 2.190
RESID 187 (A): HA 4.270 4.270 4.141 0.129
RESID 187 (A): C 177.861 177.861 177.753 0.108
RESID 187 (A): CA 52.983 52.983 54.015 -1.032
RESID 187 (A): CB 19.042 19.042 18.681 0.361
RESID 187 (A): H 7.823 7.823 8.040 -0.217
RESID 188 (K): N 119.497 119.497 117.475 2.022
RESID 188 (K): HA 4.293 4.293 4.449 -0.156
RESID 188 (K): C 176.410 176.410 176.250 0.160
RESID 188 (K): CA 56.265 56.265 55.411 0.854
RESID 188 (K): CB 32.916 32.916 32.624 0.292
RESID 188 (K): H 7.923 7.923 7.325 0.598
RESID 189 (K): N 123.888 123.888 121.697 2.191
RESID 189 (K): HA 4.611 4.611 4.550 0.061
RESID 189 (K): C 174.445 174.445 174.775 -0.330
RESID 189 (K): CA 54.320 54.320 53.448 0.872
RESID 189 (K): CB 32.515 32.515 31.948 0.567
RESID 189 (K): H 8.137 8.137 7.207 0.930
RESID 190 (P): HA 4.417 4.417 4.361 0.056
RESID 190 (P): CA 63.184 63.184 63.148 0.036
RESID 190 (P): CB 32.141 32.141 30.650 1.491
RESID 191 (A): N 125.203 125.203 128.270 -3.067
RESID 191 (A): C 176.605 176.605 176.456 0.149
RESID 191 (A): CA 52.209 52.209 51.426 0.783
RESID 191 (A): CB 19.198 19.198 19.289 -0.091
RESID 191 (A): H 8.365 8.365 8.159 0.206
N HA C CA CB H
RESID 151 (G): 4.063 ----- -1.015 0.046 ----- 0.614
RESID 152 (S): -4.159 -0.137 0.004 1.282 1.377 -0.314
RESID 153 (E): -0.842 0.457 -0.982 -3.209 0.144 1.039
RESID 154 (D): 2.867 ----- -1.040 -2.223 ----- -0.403
RESID 155 (D): 1.509 0.148 -1.854 -2.150 -0.051 1.014
RESID 156 (D): 0.841 0.035 ----- -1.918 -1.017 -0.400
RESID 157 (I): -1.028 0.131 -2.054 -0.245 3.599 0.204
RESID 158 (D): -2.872 ----- 1.122 -0.994 ----- 0.252
RESID 159 (L): -1.648 -0.437 0.507 -0.051 ----- -0.117
RESID 160 (F): -5.483 ----- -0.417 -1.040 0.678 0.276
RESID 161 (G): 2.048 ----- -0.416 0.330 ----- -0.574
RESID 162 (S): 2.410 0.504 1.487 -0.875 1.659 0.541
RESID 163 (D): 4.416 -0.073 1.563 0.235 -2.482 0.219
RESID 164 (N): -2.452 0.186 -0.984 -1.376 -0.486 -0.095
RESID 165 (E): 2.709 0.046 0.045 -0.397 0.605 -0.040
RESID 166 (E): 0.229 0.097 0.515 -0.424 1.039 -0.004
RESID 167 (E): 2.396 -0.171 1.720 3.026 1.242 -0.118
RESID 168 (D): 0.775 0.565 0.853 -5.008 -1.716 0.716
RESID 169 (K): 5.242 0.218 0.190 -0.265 0.385 -0.193
RESID 170 (E): 0.967 -0.134 0.763 1.094 -0.280 0.088
RESID 171 (A): -0.133 0.079 1.055 -0.416 -0.024 -0.103
RESID 172 (A): 1.604 0.177 1.021 0.467 -0.595 0.493
RESID 173 (Q): -0.338 0.196 -0.074 -0.720 -0.354 0.278
RESID 174 (L): 2.267 0.261 0.319 -0.261 0.751 -0.738
RESID 175 (R): 0.841 0.255 -0.231 -0.013 -0.279 0.375
RESID 176 (E): 0.387 -0.040 -0.343 -0.101 0.258 -0.550
RESID 177 (E): 0.222 0.150 -2.920 -0.364 0.628 -0.556
RESID 178 (R): 0.859 0.050 -1.270 -1.392 -0.466 -0.329
RESID 179 (L): 1.865 -0.208 0.155 1.963 2.568 0.904
RESID 180 (R): -0.958 0.409 0.535 -2.932 -0.226 -0.736
RESID 181 (Q): 1.919 0.287 -1.642 -1.779 1.110 -0.051
RESID 182 (Y): -0.850 0.135 0.748 -3.366 -1.411 0.349
RESID 183 (A): 2.161 0.255 0.803 -0.818 0.274 -0.312
RESID 184 (E): -0.081 0.231 0.658 -1.365 0.111 -0.487
RESID 185 (K): 0.166 ----- -1.042 -0.266 ----- -0.308
RESID 186 (K): 1.157 0.141 -2.042 -0.565 1.254 -0.201
RESID 187 (A): 2.190 0.129 0.108 -1.032 0.361 -0.217
RESID 188 (K): 2.022 -0.156 0.160 0.854 0.292 0.598
RESID 189 (K): 2.191 0.061 -0.330 0.872 0.567 0.930
RESID 190 (P): ----- 0.056 ----- 0.036 1.491 -----
RESID 191 (A): -3.067 ----- 0.149 0.783 -0.091 0.206
DATA CS_STAT_INFO N RMS: 2.307 ppm Count: 40 Average Difference: -0.660 +/- 2.239 ppm
DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 39 Average Difference: -0.121 +/- 0.205 ppm
DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 39 Average Difference: 0.107 +/- 1.088 ppm
DATA CS_STAT_INFO CA RMS: 1.566 ppm Count: 42 Average Difference: 0.562 +/- 1.480 ppm
DATA CS_STAT_INFO CB RMS: 1.154 ppm Count: 36 Average Difference: -0.291 +/- 1.133 ppm
DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 40 Average Difference: -0.056 +/- 0.486 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.674 -0.168
RESID 150 (P): CA 63.495 63.495 62.241 1.254
RESID 150 (P): CB 32.085 32.085 32.651 -0.566
RESID 151 (G): N 110.953 110.953 112.775 -1.822
RESID 151 (G): C 174.395 174.395 175.431 -1.036
RESID 151 (G): CA 45.294 45.294 45.081 0.213
RESID 151 (G): H 8.740 8.740 9.663 -0.923
RESID 152 (S): N 115.917 115.917 118.110 -2.193
RESID 152 (S): HA 4.512 4.512 4.295 0.217
RESID 152 (S): C 175.140 175.140 176.371 -1.231
RESID 152 (S): CA 58.509 58.509 60.931 -2.422
RESID 152 (S): CB 63.964 63.964 62.979 0.985
RESID 152 (S): H 8.274 8.274 8.689 -0.415
RESID 153 (E): N 122.819 122.819 120.272 2.547
RESID 153 (E): HA 4.310 4.310 4.117 0.193
RESID 153 (E): C 176.780 176.780 177.035 -0.255
RESID 153 (E): CA 57.043 57.043 58.828 -1.784
RESID 153 (E): CB 29.799 29.799 29.156 0.643
RESID 153 (E): H 8.733 8.733 8.658 0.075
RESID 154 (D): N 120.440 120.440 116.832 3.608
RESID 154 (D): C 176.200 176.200 177.095 -0.895
RESID 154 (D): CA 54.914 54.914 55.044 -0.130
RESID 154 (D): H 8.262 8.262 7.643 0.619
RESID 155 (D): N 120.336 120.336 119.899 0.437
RESID 155 (D): HA 4.611 4.611 4.580 0.031
RESID 155 (D): C 175.227 175.227 176.378 -1.151
RESID 155 (D): CA 54.277 54.277 56.116 -1.839
RESID 155 (D): CB 41.237 41.237 41.396 -0.159
RESID 155 (D): H 8.491 8.491 8.182 0.309
RESID 156 (D): N 119.926 119.926 119.397 0.529
RESID 156 (D): HA 4.611 4.611 4.763 -0.152
RESID 156 (D): CA 54.171 54.171 54.283 -0.112
RESID 156 (D): CB 41.279 41.279 42.567 -1.288
RESID 156 (D): H 7.943 7.943 7.701 0.242
RESID 157 (I): N 119.869 119.869 118.209 1.660
RESID 157 (I): HA 4.172 4.172 3.903 0.269
RESID 157 (I): C 173.385 173.385 174.213 -0.828
RESID 157 (I): CA 60.740 60.740 61.043 -0.303
RESID 157 (I): CB 39.997 39.997 37.714 2.283
RESID 157 (I): H 8.033 8.033 8.189 -0.156
RESID 158 (D): N 125.515 125.515 123.943 1.572
RESID 158 (D): C 176.401 176.401 175.132 1.269
RESID 158 (D): CA 52.597 52.597 54.271 -1.674
RESID 158 (D): H 8.427 8.427 8.584 -0.157
RESID 159 (L): N 123.019 123.019 121.673 1.346
RESID 159 (L): HA 4.191 4.191 4.349 -0.158
RESID 159 (L): C 177.583 177.583 177.465 0.118
RESID 159 (L): CA 54.731 54.731 55.359 -0.628
RESID 159 (L): H 8.221 8.221 7.705 0.516
RESID 160 (F): N 112.586 112.586 117.372 -4.786
RESID 160 (F): C 176.549 176.549 176.633 -0.084
RESID 160 (F): CA 57.206 57.206 57.620 -0.414
RESID 160 (F): CB 39.472 39.472 39.262 0.210
RESID 160 (F): H 7.953 7.953 8.064 -0.111
RESID 161 (G): N 109.713 109.713 108.128 1.585
RESID 161 (G): C 174.151 174.151 174.315 -0.164
RESID 161 (G): CA 45.484 45.484 44.392 1.092
RESID 161 (G): H 7.915 7.915 7.410 0.504
RESID 162 (S): N 115.991 115.991 115.916 0.075
RESID 162 (S): HA 4.486 4.486 4.297 0.189
RESID 162 (S): C 174.343 174.343 174.180 0.163
RESID 162 (S): CA 58.326 58.326 61.196 -2.870
RESID 162 (S): CB 64.088 64.088 63.882 0.206
RESID 162 (S): H 8.405 8.405 8.891 -0.486
RESID 163 (D): N 122.774 122.774 116.307 6.467
RESID 163 (D): HA 4.668 4.668 4.717 -0.049
RESID 163 (D): C 175.908 175.908 174.864 1.044
RESID 163 (D): CA 54.548 54.548 53.880 0.668
RESID 163 (D): CB 41.338 41.338 41.998 -0.660
RESID 163 (D): H 8.553 8.553 7.583 0.970
RESID 164 (N): N 119.046 119.046 120.599 -1.553
RESID 164 (N): HA 4.738 4.738 4.479 0.259
RESID 164 (N): C 175.009 175.009 176.627 -1.618
RESID 164 (N): CA 52.947 52.947 55.812 -2.865
RESID 164 (N): CB 39.270 39.270 39.201 0.069
RESID 164 (N): H 8.488 8.488 8.723 -0.235
RESID 165 (E): N 121.807 121.807 117.190 4.617
RESID 165 (E): HA 4.165 4.165 4.254 -0.089
RESID 165 (E): C 177.925 177.925 178.505 -0.580
RESID 165 (E): CA 58.273 58.273 58.231 0.042
RESID 165 (E): CB 29.978 29.978 29.662 0.316
RESID 165 (E): H 8.581 8.581 8.559 0.022
RESID 166 (E): N 120.611 120.611 120.018 0.593
RESID 166 (E): HA 4.171 4.171 4.232 -0.061
RESID 166 (E): C 178.201 178.201 178.404 -0.203
RESID 166 (E): CA 57.975 57.975 58.480 -0.506
RESID 166 (E): CB 29.748 29.748 29.832 -0.084
RESID 166 (E): H 8.365 8.365 7.861 0.504
RESID 167 (E): N 121.500 121.500 119.183 2.317
RESID 167 (E): HA 4.141 4.141 4.263 -0.122
RESID 167 (E): C 178.386 178.386 177.020 1.366
RESID 167 (E): CA 57.936 57.936 55.366 2.570
RESID 167 (E): CB 30.221 30.221 29.012 1.210
RESID 167 (E): H 8.234 8.234 8.295 -0.061
RESID 168 (D): N 121.767 121.767 120.235 1.532
RESID 168 (D): HA 4.738 4.738 4.239 0.499
RESID 168 (D): C 178.485 178.485 177.675 0.810
RESID 168 (D): CA 52.812 52.812 57.566 -4.755
RESID 168 (D): CB 39.394 39.394 41.093 -1.699
RESID 168 (D): H 8.371 8.371 7.840 0.531
RESID 169 (K): N 123.006 123.006 118.392 4.614
RESID 169 (K): HA 4.138 4.138 3.882 0.256
RESID 169 (K): C 179.273 179.273 178.959 0.314
RESID 169 (K): CA 58.977 58.977 59.426 -0.449
RESID 169 (K): CB 32.306 32.306 31.765 0.541
RESID 169 (K): H 8.264 8.264 7.962 0.302
RESID 170 (E): N 120.238 120.238 119.661 0.577
RESID 170 (E): HA 4.133 4.133 4.118 0.015
RESID 170 (E): C 179.453 179.453 178.811 0.642
RESID 170 (E): CA 58.929 58.929 58.291 0.638
RESID 170 (E): CB 29.591 29.591 29.586 0.005
RESID 170 (E): H 8.204 8.204 7.943 0.261
RESID 171 (A): N 123.522 123.522 122.743 0.779
RESID 171 (A): HA 4.084 4.084 4.068 0.016
RESID 171 (A): C 180.263 180.263 179.394 0.869
RESID 171 (A): CA 54.993 54.993 55.135 -0.142
RESID 171 (A): CB 18.331 18.331 18.151 0.180
RESID 171 (A): H 8.279 8.279 7.811 0.468
RESID 172 (A): N 121.911 121.911 120.354 1.557
RESID 172 (A): HA 4.198 4.198 4.044 0.154
RESID 172 (A): C 180.467 180.467 179.806 0.661
RESID 172 (A): CA 54.958 54.958 54.667 0.291
RESID 172 (A): CB 18.168 18.168 18.336 -0.168
RESID 172 (A): H 8.143 8.143 7.865 0.278
RESID 173 (Q): N 118.931 118.931 118.751 0.180
RESID 173 (Q): HA 4.132 4.132 3.931 0.201
RESID 173 (Q): C 178.657 178.657 178.593 0.064
RESID 173 (Q): CA 58.500 58.500 59.144 -0.644
RESID 173 (Q): CB 28.348 28.348 28.656 -0.308
RESID 173 (Q): H 8.065 8.065 8.229 -0.164
RESID 174 (L): N 121.250 121.250 118.600 2.650
RESID 174 (L): HA 4.175 4.175 3.984 0.191
RESID 174 (L): C 179.040 179.040 179.101 -0.061
RESID 174 (L): CA 57.550 57.550 57.719 -0.169
RESID 174 (L): CB 42.125 42.125 41.468 0.657
RESID 174 (L): H 7.902 7.902 8.105 -0.203
RESID 175 (R): N 120.509 120.509 119.651 0.858
RESID 175 (R): HA 4.058 4.058 3.893 0.165
RESID 175 (R): C 178.197 178.197 178.375 -0.178
RESID 175 (R): CA 59.700 59.700 59.676 0.024
RESID 175 (R): CB 29.972 29.972 30.138 -0.166
RESID 175 (R): H 8.056 8.056 7.642 0.414
RESID 176 (E): N 118.494 118.494 118.635 -0.141
RESID 176 (E): HA 4.062 4.062 4.125 -0.063
RESID 176 (E): C 178.719 178.719 179.079 -0.360
RESID 176 (E): CA 59.258 59.258 59.184 0.074
RESID 176 (E): CB 29.422 29.422 28.831 0.591
RESID 176 (E): H 8.006 8.006 8.353 -0.347
RESID 177 (E): N 120.601 120.601 119.892 0.709
RESID 177 (E): HA 4.156 4.156 4.015 0.141
RESID 177 (E): C 176.261 176.261 179.045 -2.784
RESID 177 (E): CA 59.036 59.036 59.266 -0.230
RESID 177 (E): CB 30.149 30.149 29.412 0.737
RESID 177 (E): H 8.096 8.096 8.542 -0.446
RESID 178 (R): N 119.651 119.651 119.128 0.523
RESID 178 (R): HA 4.144 4.144 4.111 0.033
RESID 178 (R): C 177.636 177.636 178.973 -1.337
RESID 178 (R): CA 58.541 58.541 59.450 -0.909
RESID 178 (R): CB 29.694 29.694 30.183 -0.489
RESID 178 (R): H 8.084 8.084 7.838 0.246
RESID 179 (L): N 119.216 119.216 117.903 1.313
RESID 179 (L): HA 4.114 4.114 4.350 -0.236
RESID 179 (L): C 178.586 178.586 178.767 -0.181
RESID 179 (L): CA 59.309 59.309 57.796 1.513
RESID 179 (L): CB 43.504 43.504 40.940 2.564
RESID 179 (L): H 8.295 8.295 7.646 0.649
RESID 180 (R): N 119.681 119.681 120.559 -0.878
RESID 180 (R): HA 4.313 4.313 4.133 0.180
RESID 180 (R): C 179.004 179.004 178.878 0.126
RESID 180 (R): CA 57.202 57.202 58.529 -1.327
RESID 180 (R): CB 29.908 29.908 29.020 0.888
RESID 180 (R): H 8.059 8.059 8.001 0.058
RESID 181 (Q): N 119.641 119.641 119.057 0.584
RESID 181 (Q): HA 4.314 4.314 4.070 0.244
RESID 181 (Q): C 176.876 176.876 178.353 -1.477
RESID 181 (Q): CA 57.057 57.057 58.543 -1.486
RESID 181 (Q): CB 29.829 29.829 28.260 1.569
RESID 181 (Q): H 8.115 8.115 8.032 0.083
RESID 182 (Y): N 120.503 120.503 120.741 -0.238
RESID 182 (Y): HA 4.142 4.142 4.022 0.120
RESID 182 (Y): C 177.762 177.762 177.805 -0.043
RESID 182 (Y): CA 58.316 58.316 61.421 -3.105
RESID 182 (Y): CB 36.915 36.915 38.342 -1.427
RESID 182 (Y): H 8.256 8.256 8.360 -0.104
RESID 183 (A): N 123.019 123.019 119.769 3.250
RESID 183 (A): HA 4.159 4.159 3.884 0.275
RESID 183 (A): C 180.513 180.513 179.943 0.570
RESID 183 (A): CA 54.597 54.597 54.754 -0.157
RESID 183 (A): CB 18.309 18.309 18.535 -0.226
RESID 183 (A): H 8.209 8.209 8.195 0.014
RESID 184 (E): N 118.406 118.406 118.251 0.155
RESID 184 (E): HA 4.138 4.138 4.058 0.080
RESID 184 (E): C 179.958 179.958 179.125 0.833
RESID 184 (E): CA 58.284 58.284 59.286 -1.002
RESID 184 (E): CB 29.652 29.652 29.773 -0.121
RESID 184 (E): H 7.948 7.948 8.515 -0.567
RESID 185 (K): N 119.828 119.828 117.966 1.862
RESID 185 (K): C 178.391 178.391 178.221 0.170
RESID 185 (K): CA 59.208 59.208 58.229 0.979
RESID 185 (K): H 7.961 7.961 7.738 0.223
RESID 186 (K): N 119.929 119.929 116.857 3.072
RESID 186 (K): HA 4.158 4.158 4.228 -0.070
RESID 186 (K): C 177.227 177.227 177.833 -0.606
RESID 186 (K): CA 57.408 57.408 57.422 -0.014
RESID 186 (K): CB 32.791 32.791 32.348 0.443
RESID 186 (K): H 7.907 7.907 7.615 0.292
RESID 187 (A): N 122.545 122.545 121.569 0.976
RESID 187 (A): HA 4.270 4.270 4.152 0.118
RESID 187 (A): C 177.861 177.861 178.363 -0.502
RESID 187 (A): CA 52.983 52.983 53.926 -0.943
RESID 187 (A): CB 19.042 19.042 19.331 -0.288
RESID 187 (A): H 7.823 7.823 7.408 0.415
RESID 188 (K): N 119.497 119.497 118.764 0.733
RESID 188 (K): HA 4.293 4.293 4.494 -0.201
RESID 188 (K): C 176.410 176.410 174.768 1.642
RESID 188 (K): CA 56.265 56.265 55.968 0.297
RESID 188 (K): CB 32.916 32.916 32.890 0.026
RESID 188 (K): H 7.923 7.923 7.807 0.116
RESID 189 (K): N 123.888 123.888 122.024 1.864
RESID 189 (K): HA 4.611 4.611 4.641 -0.030
RESID 189 (K): C 174.445 174.445 173.820 0.625
RESID 189 (K): CA 54.320 54.320 53.884 0.436
RESID 189 (K): CB 32.515 32.515 33.351 -0.836
RESID 189 (K): H 8.137 8.137 8.169 -0.032
RESID 190 (P): HA 4.417 4.417 4.353 0.064
RESID 190 (P): CA 63.184 63.184 63.600 -0.416
RESID 190 (P): CB 32.141 32.141 31.883 0.258
RESID 191 (A): N 125.203 125.203 127.022 -1.819
RESID 191 (A): C 176.605 176.605 176.247 0.358
RESID 191 (A): CA 52.209 52.209 51.641 0.568
RESID 191 (A): CB 19.198 19.198 20.302 -1.105
RESID 191 (A): H 8.365 8.365 8.310 0.055
N HA C CA CB H
RESID 151 (G): -1.822 ----- -1.036 0.213 ----- -0.923
RESID 152 (S): -2.193 0.217 -1.231 -2.422 0.985 -0.415
RESID 153 (E): 2.547 0.193 -0.255 -1.784 0.643 0.075
RESID 154 (D): 3.608 ----- -0.895 -0.130 ----- 0.619
RESID 155 (D): 0.437 0.031 -1.151 -1.839 -0.159 0.309
RESID 156 (D): 0.529 -0.152 ----- -0.112 -1.288 0.242
RESID 157 (I): 1.660 0.269 -0.828 -0.303 2.283 -0.156
RESID 158 (D): 1.572 ----- 1.269 -1.674 ----- -0.157
RESID 159 (L): 1.346 -0.158 0.118 -0.628 ----- 0.516
RESID 160 (F): -4.786 ----- -0.084 -0.414 0.210 -0.111
RESID 161 (G): 1.585 ----- -0.164 1.092 ----- 0.504
RESID 162 (S): 0.075 0.189 0.163 -2.870 0.206 -0.486
RESID 163 (D): 6.467 -0.049 1.044 0.668 -0.660 0.970
RESID 164 (N): -1.553 0.259 -1.618 -2.865 0.069 -0.235
RESID 165 (E): 4.617 -0.089 -0.580 0.042 0.316 0.022
RESID 166 (E): 0.593 -0.061 -0.203 -0.506 -0.084 0.504
RESID 167 (E): 2.317 -0.122 1.366 2.570 1.210 -0.061
RESID 168 (D): 1.532 0.499 0.810 -4.755 -1.699 0.531
RESID 169 (K): 4.614 0.256 0.314 -0.449 0.541 0.302
RESID 170 (E): 0.577 0.015 0.642 0.638 0.005 0.261
RESID 171 (A): 0.779 0.016 0.869 -0.142 0.180 0.468
RESID 172 (A): 1.557 0.154 0.661 0.291 -0.168 0.278
RESID 173 (Q): 0.180 0.201 0.064 -0.644 -0.308 -0.164
RESID 174 (L): 2.650 0.191 -0.061 -0.169 0.657 -0.203
RESID 175 (R): 0.858 0.165 -0.178 0.024 -0.166 0.414
RESID 176 (E): -0.141 -0.063 -0.360 0.074 0.591 -0.347
RESID 177 (E): 0.709 0.141 -2.784 -0.230 0.737 -0.446
RESID 178 (R): 0.523 0.033 -1.337 -0.909 -0.489 0.246
RESID 179 (L): 1.313 -0.236 -0.181 1.513 2.564 0.649
RESID 180 (R): -0.878 0.180 0.126 -1.327 0.888 0.058
RESID 181 (Q): 0.584 0.244 -1.477 -1.486 1.569 0.083
RESID 182 (Y): -0.238 0.120 -0.043 -3.105 -1.427 -0.104
RESID 183 (A): 3.250 0.275 0.570 -0.157 -0.226 0.014
RESID 184 (E): 0.155 0.080 0.833 -1.002 -0.121 -0.567
RESID 185 (K): 1.862 ----- 0.170 0.979 ----- 0.223
RESID 186 (K): 3.072 -0.070 -0.606 -0.014 0.443 0.292
RESID 187 (A): 0.976 0.118 -0.502 -0.943 -0.288 0.415
RESID 188 (K): 0.733 -0.201 1.642 0.297 0.026 0.116
RESID 189 (K): 1.864 -0.030 0.625 0.436 -0.836 -0.032
RESID 190 (P): ----- 0.064 ----- -0.416 0.258 -----
RESID 191 (A): -1.819 ----- 0.358 0.568 -1.105 0.055
DATA CS_STAT_INFO N RMS: 2.248 ppm Count: 40 Average Difference: -1.043 +/- 2.017 ppm
DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 39 Average Difference: -0.062 +/- 0.164 ppm
DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 39 Average Difference: 0.101 +/- 0.916 ppm
DATA CS_STAT_INFO CA RMS: 1.437 ppm Count: 42 Average Difference: 0.491 +/- 1.366 ppm
DATA CS_STAT_INFO CB RMS: 0.910 ppm Count: 36 Average Difference: -0.133 +/- 0.913 ppm
DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 40 Average Difference: -0.094 +/- 0.383 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.617 -0.111
RESID 150 (P): CA 63.495 63.495 62.161 1.334
RESID 150 (P): CB 32.085 32.085 32.566 -0.481
RESID 151 (G): N 110.953 110.953 108.945 2.008
RESID 151 (G): C 174.395 174.395 175.037 -0.642
RESID 151 (G): CA 45.294 45.294 46.103 -0.809
RESID 151 (G): H 8.740 8.740 8.181 0.559
RESID 152 (S): N 115.917 115.917 118.622 -2.705
RESID 152 (S): HA 4.512 4.512 5.046 -0.534
RESID 152 (S): C 175.140 175.140 174.449 0.691
RESID 152 (S): CA 58.509 58.509 57.842 0.667
RESID 152 (S): CB 63.964 63.964 64.386 -0.422
RESID 152 (S): H 8.274 8.274 8.128 0.146
RESID 153 (E): N 122.819 122.819 123.679 -0.860
RESID 153 (E): HA 4.310 4.310 3.955 0.355
RESID 153 (E): C 176.780 176.780 178.089 -1.309
RESID 153 (E): CA 57.043 57.043 59.894 -2.850
RESID 153 (E): CB 29.799 29.799 29.665 0.134
RESID 153 (E): H 8.733 8.733 7.844 0.889
RESID 154 (D): N 120.440 120.440 116.043 4.397
RESID 154 (D): C 176.200 176.200 177.158 -0.958
RESID 154 (D): CA 54.914 54.914 56.124 -1.210
RESID 154 (D): H 8.262 8.262 8.258 0.004
RESID 155 (D): N 120.336 120.336 119.188 1.148
RESID 155 (D): HA 4.611 4.611 4.499 0.112
RESID 155 (D): C 175.227 175.227 176.816 -1.589
RESID 155 (D): CA 54.277 54.277 56.437 -2.160
RESID 155 (D): CB 41.237 41.237 40.930 0.307
RESID 155 (D): H 8.491 8.491 8.069 0.422
RESID 156 (D): N 119.926 119.926 117.632 2.294
RESID 156 (D): HA 4.611 4.611 4.665 -0.054
RESID 156 (D): CA 54.171 54.171 54.891 -0.719
RESID 156 (D): CB 41.279 41.279 42.398 -1.119
RESID 156 (D): H 7.943 7.943 8.274 -0.331
RESID 157 (I): N 119.869 119.869 121.008 -1.139
RESID 157 (I): HA 4.172 4.172 4.131 0.041
RESID 157 (I): C 173.385 173.385 176.138 -2.753
RESID 157 (I): CA 60.740 60.740 60.456 0.284
RESID 157 (I): CB 39.997 39.997 38.178 1.819
RESID 157 (I): H 8.033 8.033 7.501 0.532
RESID 158 (D): N 125.515 125.515 127.656 -2.141
RESID 158 (D): C 176.401 176.401 177.187 -0.786
RESID 158 (D): CA 52.597 52.597 54.847 -2.251
RESID 158 (D): H 8.427 8.427 8.748 -0.321
RESID 159 (L): N 123.019 123.019 124.767 -1.748
RESID 159 (L): HA 4.191 4.191 4.174 0.017
RESID 159 (L): C 177.583 177.583 176.678 0.905
RESID 159 (L): CA 54.731 54.731 56.532 -1.801
RESID 159 (L): H 8.221 8.221 7.788 0.433
RESID 160 (F): N 112.586 112.586 117.159 -4.573
RESID 160 (F): C 176.549 176.549 175.452 1.097
RESID 160 (F): CA 57.206 57.206 58.687 -1.481
RESID 160 (F): CB 39.472 39.472 39.695 -0.223
RESID 160 (F): H 7.953 7.953 8.135 -0.182
RESID 161 (G): N 109.713 109.713 104.638 5.075
RESID 161 (G): C 174.151 174.151 174.285 -0.134
RESID 161 (G): CA 45.484 45.484 44.641 0.843
RESID 161 (G): H 7.915 7.915 7.441 0.474
RESID 162 (S): N 115.991 115.991 116.489 -0.498
RESID 162 (S): HA 4.486 4.486 4.585 -0.099
RESID 162 (S): C 174.343 174.343 175.094 -0.751
RESID 162 (S): CA 58.326 58.326 59.693 -1.367
RESID 162 (S): CB 64.088 64.088 64.225 -0.137
RESID 162 (S): H 8.405 8.405 8.598 -0.193
RESID 163 (D): N 122.774 122.774 119.034 3.740
RESID 163 (D): HA 4.668 4.668 4.784 -0.116
RESID 163 (D): C 175.908 175.908 176.528 -0.620
RESID 163 (D): CA 54.548 54.548 54.527 0.021
RESID 163 (D): CB 41.338 41.338 43.066 -1.728
RESID 163 (D): H 8.553 8.553 8.220 0.333
RESID 164 (N): N 119.046 119.046 114.623 4.423
RESID 164 (N): HA 4.738 4.738 4.527 0.211
RESID 164 (N): C 175.009 175.009 175.010 -0.001
RESID 164 (N): CA 52.947 52.947 54.414 -1.467
RESID 164 (N): CB 39.270 39.270 37.806 1.464
RESID 164 (N): H 8.488 8.488 8.803 -0.315
RESID 165 (E): N 121.807 121.807 119.832 1.975
RESID 165 (E): HA 4.165 4.165 4.045 0.120
RESID 165 (E): C 177.925 177.925 177.004 0.921
RESID 165 (E): CA 58.273 58.273 58.911 -0.638
RESID 165 (E): CB 29.978 29.978 29.988 -0.010
RESID 165 (E): H 8.581 8.581 8.010 0.571
RESID 166 (E): N 120.611 120.611 118.148 2.463
RESID 166 (E): HA 4.171 4.171 4.133 0.038
RESID 166 (E): C 178.201 178.201 178.203 -0.002
RESID 166 (E): CA 57.975 57.975 58.523 -0.548
RESID 166 (E): CB 29.748 29.748 28.817 0.931
RESID 166 (E): H 8.365 8.365 8.374 -0.009
RESID 167 (E): N 121.500 121.500 118.782 2.718
RESID 167 (E): HA 4.141 4.141 4.192 -0.051
RESID 167 (E): C 178.386 178.386 177.450 0.936
RESID 167 (E): CA 57.936 57.936 56.895 1.041
RESID 167 (E): CB 30.221 30.221 28.844 1.377
RESID 167 (E): H 8.234 8.234 8.500 -0.266
RESID 168 (D): N 121.767 121.767 120.611 1.156
RESID 168 (D): HA 4.738 4.738 4.209 0.529
RESID 168 (D): C 178.485 178.485 177.531 0.954
RESID 168 (D): CA 52.812 52.812 57.080 -4.268
RESID 168 (D): CB 39.394 39.394 40.764 -1.370
RESID 168 (D): H 8.371 8.371 7.826 0.545
RESID 169 (K): N 123.006 123.006 118.457 4.549
RESID 169 (K): HA 4.138 4.138 3.850 0.288
RESID 169 (K): C 179.273 179.273 178.922 0.351
RESID 169 (K): CA 58.977 58.977 59.403 -0.426
RESID 169 (K): CB 32.306 32.306 31.769 0.537
RESID 169 (K): H 8.264 8.264 7.520 0.744
RESID 170 (E): N 120.238 120.238 119.270 0.968
RESID 170 (E): HA 4.133 4.133 4.224 -0.091
RESID 170 (E): C 179.453 179.453 178.960 0.493
RESID 170 (E): CA 58.929 58.929 58.023 0.906
RESID 170 (E): CB 29.591 29.591 29.652 -0.062
RESID 170 (E): H 8.204 8.204 7.904 0.300
RESID 171 (A): N 123.522 123.522 122.890 0.632
RESID 171 (A): HA 4.084 4.084 4.069 0.015
RESID 171 (A): C 180.263 180.263 179.379 0.884
RESID 171 (A): CA 54.993 54.993 55.116 -0.123
RESID 171 (A): CB 18.331 18.331 18.180 0.151
RESID 171 (A): H 8.279 8.279 7.384 0.895
RESID 172 (A): N 121.911 121.911 120.195 1.716
RESID 172 (A): HA 4.198 4.198 4.072 0.126
RESID 172 (A): C 180.467 180.467 179.786 0.681
RESID 172 (A): CA 54.958 54.958 54.582 0.376
RESID 172 (A): CB 18.168 18.168 18.401 -0.233
RESID 172 (A): H 8.143 8.143 7.985 0.158
RESID 173 (Q): N 118.931 118.931 118.860 0.071
RESID 173 (Q): HA 4.132 4.132 3.950 0.182
RESID 173 (Q): C 178.657 178.657 178.544 0.113
RESID 173 (Q): CA 58.500 58.500 59.213 -0.713
RESID 173 (Q): CB 28.348 28.348 28.673 -0.325
RESID 173 (Q): H 8.065 8.065 8.399 -0.334
RESID 174 (L): N 121.250 121.250 118.796 2.454
RESID 174 (L): HA 4.175 4.175 3.984 0.191
RESID 174 (L): C 179.040 179.040 178.990 0.050
RESID 174 (L): CA 57.550 57.550 57.724 -0.174
RESID 174 (L): CB 42.125 42.125 41.441 0.684
RESID 174 (L): H 7.902 7.902 7.951 -0.049
RESID 175 (R): N 120.509 120.509 119.800 0.709
RESID 175 (R): HA 4.058 4.058 3.842 0.216
RESID 175 (R): C 178.197 178.197 178.184 0.013
RESID 175 (R): CA 59.700 59.700 59.847 -0.147
RESID 175 (R): CB 29.972 29.972 30.049 -0.077
RESID 175 (R): H 8.056 8.056 7.644 0.412
RESID 176 (E): N 118.494 118.494 118.632 -0.138
RESID 176 (E): HA 4.062 4.062 4.059 0.003
RESID 176 (E): C 178.719 178.719 179.223 -0.504
RESID 176 (E): CA 59.258 59.258 59.322 -0.064
RESID 176 (E): CB 29.422 29.422 28.749 0.673
RESID 176 (E): H 8.006 8.006 8.544 -0.538
RESID 177 (E): N 120.601 120.601 119.897 0.704
RESID 177 (E): HA 4.156 4.156 4.014 0.142
RESID 177 (E): C 176.261 176.261 179.038 -2.777
RESID 177 (E): CA 59.036 59.036 59.137 -0.101
RESID 177 (E): CB 30.149 30.149 29.539 0.610
RESID 177 (E): H 8.096 8.096 8.413 -0.317
RESID 178 (R): N 119.651 119.651 119.320 0.331
RESID 178 (R): HA 4.144 4.144 4.310 -0.166
RESID 178 (R): C 177.636 177.636 179.092 -1.456
RESID 178 (R): CA 58.541 58.541 59.393 -0.852
RESID 178 (R): CB 29.694 29.694 30.384 -0.690
RESID 178 (R): H 8.084 8.084 8.187 -0.103
RESID 179 (L): N 119.216 119.216 116.801 2.415
RESID 179 (L): HA 4.114 4.114 4.324 -0.210
RESID 179 (L): C 178.586 178.586 178.576 0.010
RESID 179 (L): CA 59.309 59.309 57.649 1.660
RESID 179 (L): CB 43.504 43.504 40.839 2.665
RESID 179 (L): H 8.295 8.295 8.065 0.230
RESID 180 (R): N 119.681 119.681 120.795 -1.114
RESID 180 (R): HA 4.313 4.313 3.973 0.340
RESID 180 (R): C 179.004 179.004 178.686 0.318
RESID 180 (R): CA 57.202 57.202 60.130 -2.928
RESID 180 (R): CB 29.908 29.908 29.724 0.184
RESID 180 (R): H 8.059 8.059 8.072 -0.013
RESID 181 (Q): N 119.641 119.641 118.796 0.845
RESID 181 (Q): HA 4.314 4.314 3.991 0.323
RESID 181 (Q): C 176.876 176.876 178.586 -1.710
RESID 181 (Q): CA 57.057 57.057 59.115 -2.058
RESID 181 (Q): CB 29.829 29.829 28.652 1.177
RESID 181 (Q): H 8.115 8.115 8.038 0.077
RESID 182 (Y): N 120.503 120.503 120.904 -0.401
RESID 182 (Y): HA 4.142 4.142 4.019 0.123
RESID 182 (Y): C 177.762 177.762 177.109 0.653
RESID 182 (Y): CA 58.316 58.316 61.444 -3.128
RESID 182 (Y): CB 36.915 36.915 38.388 -1.473
RESID 182 (Y): H 8.256 8.256 7.995 0.261
RESID 183 (A): N 123.019 123.019 120.417 2.602
RESID 183 (A): HA 4.159 4.159 3.930 0.229
RESID 183 (A): C 180.513 180.513 179.892 0.621
RESID 183 (A): CA 54.597 54.597 55.063 -0.466
RESID 183 (A): CB 18.309 18.309 18.323 -0.014
RESID 183 (A): H 8.209 8.209 8.199 0.010
RESID 184 (E): N 118.406 118.406 118.251 0.155
RESID 184 (E): HA 4.138 4.138 4.012 0.126
RESID 184 (E): C 179.958 179.958 179.290 0.668
RESID 184 (E): CA 58.284 58.284 59.406 -1.122
RESID 184 (E): CB 29.652 29.652 29.648 0.004
RESID 184 (E): H 7.948 7.948 8.713 -0.765
RESID 185 (K): N 119.828 119.828 118.205 1.623
RESID 185 (K): C 178.391 178.391 178.216 0.175
RESID 185 (K): CA 59.208 59.208 58.503 0.705
RESID 185 (K): H 7.961 7.961 8.120 -0.159
RESID 186 (K): N 119.929 119.929 117.565 2.364
RESID 186 (K): HA 4.158 4.158 4.137 0.021
RESID 186 (K): C 177.227 177.227 178.091 -0.864
RESID 186 (K): CA 57.408 57.408 57.547 -0.140
RESID 186 (K): CB 32.791 32.791 32.003 0.788
RESID 186 (K): H 7.907 7.907 7.355 0.552
RESID 187 (A): N 122.545 122.545 121.997 0.548
RESID 187 (A): HA 4.270 4.270 4.307 -0.037
RESID 187 (A): C 177.861 177.861 178.440 -0.579
RESID 187 (A): CA 52.983 52.983 53.625 -0.642
RESID 187 (A): CB 19.042 19.042 19.606 -0.564
RESID 187 (A): H 7.823 7.823 7.684 0.139
RESID 188 (K): N 119.497 119.497 120.133 -0.636
RESID 188 (K): HA 4.293 4.293 4.347 -0.054
RESID 188 (K): C 176.410 176.410 175.278 1.132
RESID 188 (K): CA 56.265 56.265 55.445 0.820
RESID 188 (K): CB 32.916 32.916 31.489 1.427
RESID 188 (K): H 7.923 7.923 8.100 -0.177
RESID 189 (K): N 123.888 123.888 124.274 -0.386
RESID 189 (K): HA 4.611 4.611 4.717 -0.106
RESID 189 (K): C 174.445 174.445 174.731 -0.286
RESID 189 (K): CA 54.320 54.320 52.909 1.411
RESID 189 (K): CB 32.515 32.515 33.389 -0.874
RESID 189 (K): H 8.137 8.137 7.564 0.573
RESID 190 (P): HA 4.417 4.417 4.354 0.063
RESID 190 (P): CA 63.184 63.184 62.998 0.185
RESID 190 (P): CB 32.141 32.141 30.824 1.317
RESID 191 (A): N 125.203 125.203 128.708 -3.505
RESID 191 (A): C 176.605 176.605 176.289 0.316
RESID 191 (A): CA 52.209 52.209 51.921 0.288
RESID 191 (A): CB 19.198 19.198 18.331 0.867
RESID 191 (A): H 8.365 8.365 8.399 -0.034
N HA C CA CB H
RESID 151 (G): 2.008 ----- -0.642 -0.809 ----- 0.559
RESID 152 (S): -2.705 -0.534 0.691 0.667 -0.422 0.146
RESID 153 (E): -0.860 0.355 -1.309 -2.850 0.134 0.889
RESID 154 (D): 4.397 ----- -0.958 -1.210 ----- 0.004
RESID 155 (D): 1.148 0.112 -1.589 -2.160 0.307 0.422
RESID 156 (D): 2.294 -0.054 ----- -0.719 -1.119 -0.331
RESID 157 (I): -1.139 0.041 -2.753 0.284 1.819 0.532
RESID 158 (D): -2.141 ----- -0.786 -2.251 ----- -0.321
RESID 159 (L): -1.748 0.017 0.905 -1.801 ----- 0.433
RESID 160 (F): -4.573 ----- 1.097 -1.481 -0.223 -0.182
RESID 161 (G): 5.075 ----- -0.134 0.843 ----- 0.474
RESID 162 (S): -0.498 -0.099 -0.751 -1.367 -0.137 -0.193
RESID 163 (D): 3.740 -0.116 -0.620 0.021 -1.728 0.333
RESID 164 (N): 4.423 0.211 -0.001 -1.467 1.464 -0.315
RESID 165 (E): 1.975 0.120 0.921 -0.638 -0.010 0.571
RESID 166 (E): 2.463 0.038 -0.002 -0.548 0.931 -0.009
RESID 167 (E): 2.718 -0.051 0.936 1.041 1.377 -0.266
RESID 168 (D): 1.156 0.529 0.954 -4.268 -1.370 0.545
RESID 169 (K): 4.549 0.288 0.351 -0.426 0.537 0.744
RESID 170 (E): 0.968 -0.091 0.493 0.906 -0.062 0.300
RESID 171 (A): 0.632 0.015 0.884 -0.123 0.151 0.895
RESID 172 (A): 1.716 0.126 0.681 0.376 -0.233 0.158
RESID 173 (Q): 0.071 0.182 0.113 -0.713 -0.325 -0.334
RESID 174 (L): 2.454 0.191 0.050 -0.174 0.684 -0.049
RESID 175 (R): 0.709 0.216 0.013 -0.147 -0.077 0.412
RESID 176 (E): -0.138 0.003 -0.504 -0.064 0.673 -0.538
RESID 177 (E): 0.704 0.142 -2.777 -0.101 0.610 -0.317
RESID 178 (R): 0.331 -0.166 -1.456 -0.852 -0.690 -0.103
RESID 179 (L): 2.415 -0.210 0.010 1.660 2.665 0.230
RESID 180 (R): -1.114 0.340 0.318 -2.928 0.184 -0.013
RESID 181 (Q): 0.845 0.323 -1.710 -2.058 1.177 0.077
RESID 182 (Y): -0.401 0.123 0.653 -3.128 -1.473 0.261
RESID 183 (A): 2.602 0.229 0.621 -0.466 -0.014 0.010
RESID 184 (E): 0.155 0.126 0.668 -1.122 0.004 -0.765
RESID 185 (K): 1.623 ----- 0.175 0.705 ----- -0.159
RESID 186 (K): 2.364 0.021 -0.864 -0.140 0.788 0.552
RESID 187 (A): 0.548 -0.037 -0.579 -0.642 -0.564 0.139
RESID 188 (K): -0.636 -0.054 1.132 0.820 1.427 -0.177
RESID 189 (K): -0.386 -0.106 -0.286 1.411 -0.874 0.573
RESID 190 (P): ----- 0.063 ----- 0.185 1.317 -----
RESID 191 (A): -3.505 ----- 0.316 0.288 0.867 -0.034
DATA CS_STAT_INFO N RMS: 2.315 ppm Count: 40 Average Difference: -0.856 +/- 2.178 ppm
DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 39 Average Difference: -0.095 +/- 0.211 ppm
DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 39 Average Difference: 0.147 +/- 0.995 ppm
DATA CS_STAT_INFO CA RMS: 1.431 ppm Count: 42 Average Difference: 0.574 +/- 1.326 ppm
DATA CS_STAT_INFO CB RMS: 0.973 ppm Count: 36 Average Difference: -0.203 +/- 0.965 ppm
DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 40 Average Difference: -0.129 +/- 0.395 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.810 -0.304
RESID 150 (P): CA 63.495 63.495 62.138 1.357
RESID 150 (P): CB 32.085 32.085 31.845 0.240
RESID 151 (G): N 110.953 110.953 113.309 -2.356
RESID 151 (G): C 174.395 174.395 175.488 -1.093
RESID 151 (G): CA 45.294 45.294 45.175 0.119
RESID 151 (G): H 8.740 8.740 9.547 -0.807
RESID 152 (S): N 115.917 115.917 118.068 -2.151
RESID 152 (S): HA 4.512 4.512 4.279 0.233
RESID 152 (S): C 175.140 175.140 176.428 -1.288
RESID 152 (S): CA 58.509 58.509 61.476 -2.967
RESID 152 (S): CB 63.964 63.964 62.741 1.223
RESID 152 (S): H 8.274 8.274 8.743 -0.469
RESID 153 (E): N 122.819 122.819 118.295 4.524
RESID 153 (E): HA 4.310 4.310 4.136 0.174
RESID 153 (E): C 176.780 176.780 176.555 0.225
RESID 153 (E): CA 57.043 57.043 58.908 -1.865
RESID 153 (E): CB 29.799 29.799 29.006 0.793
RESID 153 (E): H 8.733 8.733 8.832 -0.099
RESID 154 (D): N 120.440 120.440 116.925 3.515
RESID 154 (D): C 176.200 176.200 176.740 -0.540
RESID 154 (D): CA 54.914 54.914 55.452 -0.538
RESID 154 (D): H 8.262 8.262 7.595 0.667
RESID 155 (D): N 120.336 120.336 119.326 1.010
RESID 155 (D): HA 4.611 4.611 4.505 0.106
RESID 155 (D): C 175.227 175.227 177.544 -2.317
RESID 155 (D): CA 54.277 54.277 57.120 -2.843
RESID 155 (D): CB 41.237 41.237 41.214 0.023
RESID 155 (D): H 8.491 8.491 8.284 0.207
RESID 156 (D): N 119.926 119.926 118.346 1.580
RESID 156 (D): HA 4.611 4.611 4.656 -0.045
RESID 156 (D): CA 54.171 54.171 55.481 -1.310
RESID 156 (D): CB 41.279 41.279 42.305 -1.026
RESID 156 (D): H 7.943 7.943 7.829 0.114
RESID 157 (I): N 119.869 119.869 121.648 -1.779
RESID 157 (I): HA 4.172 4.172 4.026 0.146
RESID 157 (I): C 173.385 173.385 175.458 -2.073
RESID 157 (I): CA 60.740 60.740 60.773 -0.033
RESID 157 (I): CB 39.997 39.997 37.107 2.890
RESID 157 (I): H 8.033 8.033 7.924 0.109
RESID 158 (D): N 125.515 125.515 129.413 -3.898
RESID 158 (D): C 176.401 176.401 175.252 1.149
RESID 158 (D): CA 52.597 52.597 54.304 -1.708
RESID 158 (D): H 8.427 8.427 8.674 -0.247
RESID 159 (L): N 123.019 123.019 126.085 -3.066
RESID 159 (L): HA 4.191 4.191 4.400 -0.209
RESID 159 (L): C 177.583 177.583 176.984 0.599
RESID 159 (L): CA 54.731 54.731 55.809 -1.078
RESID 159 (L): H 8.221 8.221 8.311 -0.090
RESID 160 (F): N 112.586 112.586 118.980 -6.394
RESID 160 (F): C 176.549 176.549 176.379 0.170
RESID 160 (F): CA 57.206 57.206 58.000 -0.794
RESID 160 (F): CB 39.472 39.472 41.902 -2.430
RESID 160 (F): H 7.953 7.953 7.997 -0.044
RESID 161 (G): N 109.713 109.713 108.406 1.307
RESID 161 (G): C 174.151 174.151 175.515 -1.364
RESID 161 (G): CA 45.484 45.484 46.575 -1.091
RESID 161 (G): H 7.915 7.915 8.175 -0.260
RESID 162 (S): N 115.991 115.991 117.359 -1.368
RESID 162 (S): HA 4.486 4.486 4.769 -0.283
RESID 162 (S): C 174.343 174.343 174.320 0.023
RESID 162 (S): CA 58.326 58.326 59.372 -1.046
RESID 162 (S): CB 64.088 64.088 64.990 -0.902
RESID 162 (S): H 8.405 8.405 8.379 0.026
RESID 163 (D): N 122.774 122.774 119.292 3.482
RESID 163 (D): HA 4.668 4.668 4.605 0.063
RESID 163 (D): C 175.908 175.908 176.332 -0.424
RESID 163 (D): CA 54.548 54.548 54.719 -0.171
RESID 163 (D): CB 41.338 41.338 42.855 -1.517
RESID 163 (D): H 8.553 8.553 7.856 0.697
RESID 164 (N): N 119.046 119.046 116.641 2.405
RESID 164 (N): HA 4.738 4.738 4.479 0.259
RESID 164 (N): C 175.009 175.009 174.774 0.235
RESID 164 (N): CA 52.947 52.947 55.738 -2.791
RESID 164 (N): CB 39.270 39.270 37.074 2.196
RESID 164 (N): H 8.488 8.488 8.492 -0.004
RESID 165 (E): N 121.807 121.807 118.956 2.851
RESID 165 (E): HA 4.165 4.165 4.097 0.068
RESID 165 (E): C 177.925 177.925 178.261 -0.336
RESID 165 (E): CA 58.273 58.273 58.465 -0.192
RESID 165 (E): CB 29.978 29.978 29.488 0.490
RESID 165 (E): H 8.581 8.581 7.825 0.756
RESID 166 (E): N 120.611 120.611 119.755 0.856
RESID 166 (E): HA 4.171 4.171 4.094 0.077
RESID 166 (E): C 178.201 178.201 177.818 0.383
RESID 166 (E): CA 57.975 57.975 58.332 -0.357
RESID 166 (E): CB 29.748 29.748 28.143 1.605
RESID 166 (E): H 8.365 8.365 8.527 -0.162
RESID 167 (E): N 121.500 121.500 119.243 2.257
RESID 167 (E): HA 4.141 4.141 4.116 0.025
RESID 167 (E): C 178.386 178.386 176.748 1.638
RESID 167 (E): CA 57.936 57.936 56.916 1.020
RESID 167 (E): CB 30.221 30.221 28.889 1.332
RESID 167 (E): H 8.234 8.234 8.311 -0.077
RESID 168 (D): N 121.767 121.767 120.943 0.824
RESID 168 (D): HA 4.738 4.738 4.232 0.506
RESID 168 (D): C 178.485 178.485 177.583 0.902
RESID 168 (D): CA 52.812 52.812 57.392 -4.580
RESID 168 (D): CB 39.394 39.394 41.062 -1.668
RESID 168 (D): H 8.371 8.371 7.663 0.708
RESID 169 (K): N 123.006 123.006 118.602 4.404
RESID 169 (K): HA 4.138 4.138 3.889 0.249
RESID 169 (K): C 179.273 179.273 178.937 0.336
RESID 169 (K): CA 58.977 58.977 59.458 -0.481
RESID 169 (K): CB 32.306 32.306 31.756 0.550
RESID 169 (K): H 8.264 8.264 7.491 0.773
RESID 170 (E): N 120.238 120.238 119.404 0.834
RESID 170 (E): HA 4.133 4.133 4.129 0.004
RESID 170 (E): C 179.453 179.453 178.765 0.688
RESID 170 (E): CA 58.929 58.929 58.241 0.688
RESID 170 (E): CB 29.591 29.591 29.603 -0.012
RESID 170 (E): H 8.204 8.204 7.832 0.372
RESID 171 (A): N 123.522 123.522 122.878 0.644
RESID 171 (A): HA 4.084 4.084 4.077 0.007
RESID 171 (A): C 180.263 180.263 179.374 0.889
RESID 171 (A): CA 54.993 54.993 55.105 -0.112
RESID 171 (A): CB 18.331 18.331 18.192 0.139
RESID 171 (A): H 8.279 8.279 7.658 0.621
RESID 172 (A): N 121.911 121.911 120.412 1.499
RESID 172 (A): HA 4.198 4.198 4.054 0.144
RESID 172 (A): C 180.467 180.467 179.785 0.682
RESID 172 (A): CA 54.958 54.958 54.641 0.317
RESID 172 (A): CB 18.168 18.168 18.365 -0.197
RESID 172 (A): H 8.143 8.143 8.164 -0.021
RESID 173 (Q): N 118.931 118.931 118.768 0.163
RESID 173 (Q): HA 4.132 4.132 3.931 0.201
RESID 173 (Q): C 178.657 178.657 178.668 -0.011
RESID 173 (Q): CA 58.500 58.500 59.236 -0.736
RESID 173 (Q): CB 28.348 28.348 28.651 -0.303
RESID 173 (Q): H 8.065 8.065 8.289 -0.224
RESID 174 (L): N 121.250 121.250 118.992 2.258
RESID 174 (L): HA 4.175 4.175 3.926 0.249
RESID 174 (L): C 179.040 179.040 178.680 0.360
RESID 174 (L): CA 57.550 57.550 57.621 -0.071
RESID 174 (L): CB 42.125 42.125 41.372 0.753
RESID 174 (L): H 7.902 7.902 7.943 -0.041
RESID 175 (R): N 120.509 120.509 119.814 0.695
RESID 175 (R): HA 4.058 4.058 3.830 0.228
RESID 175 (R): C 178.197 178.197 178.187 0.010
RESID 175 (R): CA 59.700 59.700 59.817 -0.117
RESID 175 (R): CB 29.972 29.972 30.044 -0.072
RESID 175 (R): H 8.056 8.056 7.661 0.395
RESID 176 (E): N 118.494 118.494 118.586 -0.092
RESID 176 (E): HA 4.062 4.062 4.088 -0.026
RESID 176 (E): C 178.719 178.719 179.176 -0.457
RESID 176 (E): CA 59.258 59.258 59.264 -0.006
RESID 176 (E): CB 29.422 29.422 28.740 0.682
RESID 176 (E): H 8.006 8.006 8.537 -0.531
RESID 177 (E): N 120.601 120.601 120.094 0.507
RESID 177 (E): HA 4.156 4.156 4.060 0.096
RESID 177 (E): C 176.261 176.261 179.169 -2.908
RESID 177 (E): CA 59.036 59.036 59.303 -0.267
RESID 177 (E): CB 30.149 30.149 29.532 0.617
RESID 177 (E): H 8.096 8.096 8.085 0.011
RESID 178 (R): N 119.651 119.651 119.211 0.440
RESID 178 (R): HA 4.144 4.144 4.093 0.050
RESID 178 (R): C 177.636 177.636 179.238 -1.602
RESID 178 (R): CA 58.541 58.541 59.483 -0.942
RESID 178 (R): CB 29.694 29.694 30.327 -0.633
RESID 178 (R): H 8.084 8.084 8.324 -0.240
RESID 179 (L): N 119.216 119.216 117.129 2.087
RESID 179 (L): HA 4.114 4.114 4.392 -0.278
RESID 179 (L): C 178.586 178.586 178.267 0.319
RESID 179 (L): CA 59.309 59.309 57.503 1.806
RESID 179 (L): CB 43.504 43.504 41.230 2.274
RESID 179 (L): H 8.295 8.295 7.921 0.374
RESID 180 (R): N 119.681 119.681 121.014 -1.333
RESID 180 (R): HA 4.313 4.313 3.950 0.363
RESID 180 (R): C 179.004 179.004 178.617 0.387
RESID 180 (R): CA 57.202 57.202 59.943 -2.741
RESID 180 (R): CB 29.908 29.908 30.050 -0.142
RESID 180 (R): H 8.059 8.059 8.245 -0.186
RESID 181 (Q): N 119.641 119.641 117.226 2.415
RESID 181 (Q): HA 4.314 4.314 4.124 0.190
RESID 181 (Q): C 176.876 176.876 178.403 -1.527
RESID 181 (Q): CA 57.057 57.057 58.246 -1.189
RESID 181 (Q): CB 29.829 29.829 28.367 1.462
RESID 181 (Q): H 8.115 8.115 8.014 0.101
RESID 182 (Y): N 120.503 120.503 121.778 -1.275
RESID 182 (Y): HA 4.142 4.142 3.998 0.144
RESID 182 (Y): C 177.762 177.762 177.233 0.529
RESID 182 (Y): CA 58.316 58.316 61.668 -3.352
RESID 182 (Y): CB 36.915 36.915 38.274 -1.359
RESID 182 (Y): H 8.256 8.256 7.748 0.508
RESID 183 (A): N 123.019 123.019 120.384 2.635
RESID 183 (A): HA 4.159 4.159 3.921 0.238
RESID 183 (A): C 180.513 180.513 179.722 0.791
RESID 183 (A): CA 54.597 54.597 55.407 -0.810
RESID 183 (A): CB 18.309 18.309 18.065 0.244
RESID 183 (A): H 8.209 8.209 8.701 -0.492
RESID 184 (E): N 118.406 118.406 118.274 0.132
RESID 184 (E): HA 4.138 4.138 3.982 0.156
RESID 184 (E): C 179.958 179.958 179.499 0.459
RESID 184 (E): CA 58.284 58.284 59.464 -1.180
RESID 184 (E): CB 29.652 29.652 29.562 0.090
RESID 184 (E): H 7.948 7.948 7.912 0.036
RESID 185 (K): N 119.828 119.828 117.237 2.591
RESID 185 (K): C 178.391 178.391 178.113 0.278
RESID 185 (K): CA 59.208 59.208 57.793 1.415
RESID 185 (K): H 7.961 7.961 8.273 -0.312
RESID 186 (K): N 119.929 119.929 117.204 2.725
RESID 186 (K): HA 4.158 4.158 4.188 -0.030
RESID 186 (K): C 177.227 177.227 178.979 -1.752
RESID 186 (K): CA 57.408 57.408 57.095 0.313
RESID 186 (K): CB 32.791 32.791 32.189 0.602
RESID 186 (K): H 7.907 7.907 7.558 0.349
RESID 187 (A): N 122.545 122.545 122.306 0.239
RESID 187 (A): HA 4.270 4.270 4.163 0.107
RESID 187 (A): C 177.861 177.861 179.157 -1.296
RESID 187 (A): CA 52.983 52.983 54.406 -1.423
RESID 187 (A): CB 19.042 19.042 19.085 -0.043
RESID 187 (A): H 7.823 7.823 8.115 -0.292
RESID 188 (K): N 119.497 119.497 119.002 0.495
RESID 188 (K): HA 4.293 4.293 4.364 -0.071
RESID 188 (K): C 176.410 176.410 175.436 0.974
RESID 188 (K): CA 56.265 56.265 55.382 0.883
RESID 188 (K): CB 32.916 32.916 31.222 1.694
RESID 188 (K): H 7.923 7.923 7.907 0.016
RESID 189 (K): N 123.888 123.888 121.659 2.229
RESID 189 (K): HA 4.611 4.611 4.577 0.034
RESID 189 (K): C 174.445 174.445 175.259 -0.814
RESID 189 (K): CA 54.320 54.320 53.419 0.901
RESID 189 (K): CB 32.515 32.515 31.646 0.869
RESID 189 (K): H 8.137 8.137 7.428 0.709
RESID 190 (P): HA 4.417 4.417 4.443 -0.026
RESID 190 (P): CA 63.184 63.184 63.072 0.112
RESID 190 (P): CB 32.141 32.141 32.495 -0.354
RESID 191 (A): N 125.203 125.203 120.098 5.105
RESID 191 (A): C 176.605 176.605 177.370 -0.765
RESID 191 (A): CA 52.209 52.209 53.498 -1.289
RESID 191 (A): CB 19.198 19.198 17.652 1.546
RESID 191 (A): H 8.365 8.365 8.582 -0.217
N HA C CA CB H
RESID 151 (G): -2.356 ----- -1.093 0.119 ----- -0.807
RESID 152 (S): -2.151 0.233 -1.288 -2.967 1.223 -0.469
RESID 153 (E): 4.524 0.174 0.225 -1.865 0.793 -0.099
RESID 154 (D): 3.515 ----- -0.540 -0.538 ----- 0.667
RESID 155 (D): 1.010 0.106 -2.317 -2.843 0.023 0.207
RESID 156 (D): 1.580 -0.045 ----- -1.310 -1.026 0.114
RESID 157 (I): -1.779 0.146 -2.073 -0.033 2.890 0.109
RESID 158 (D): -3.898 ----- 1.149 -1.708 ----- -0.247
RESID 159 (L): -3.066 -0.209 0.599 -1.078 ----- -0.090
RESID 160 (F): -6.394 ----- 0.170 -0.794 -2.430 -0.044
RESID 161 (G): 1.307 ----- -1.364 -1.091 ----- -0.260
RESID 162 (S): -1.368 -0.283 0.023 -1.046 -0.902 0.026
RESID 163 (D): 3.482 0.063 -0.424 -0.171 -1.517 0.697
RESID 164 (N): 2.405 0.259 0.235 -2.791 2.196 -0.004
RESID 165 (E): 2.851 0.068 -0.336 -0.192 0.490 0.756
RESID 166 (E): 0.856 0.077 0.383 -0.357 1.605 -0.162
RESID 167 (E): 2.257 0.025 1.638 1.020 1.332 -0.077
RESID 168 (D): 0.824 0.506 0.902 -4.580 -1.668 0.708
RESID 169 (K): 4.404 0.249 0.336 -0.481 0.550 0.773
RESID 170 (E): 0.834 0.004 0.688 0.688 -0.012 0.372
RESID 171 (A): 0.644 0.007 0.889 -0.112 0.139 0.621
RESID 172 (A): 1.499 0.144 0.682 0.317 -0.197 -0.021
RESID 173 (Q): 0.163 0.201 -0.011 -0.736 -0.303 -0.224
RESID 174 (L): 2.258 0.249 0.360 -0.071 0.753 -0.041
RESID 175 (R): 0.695 0.228 0.010 -0.117 -0.072 0.395
RESID 176 (E): -0.092 -0.026 -0.457 -0.006 0.682 -0.531
RESID 177 (E): 0.507 0.096 -2.908 -0.267 0.617 0.011
RESID 178 (R): 0.440 0.050 -1.602 -0.942 -0.633 -0.240
RESID 179 (L): 2.087 -0.278 0.319 1.806 2.274 0.374
RESID 180 (R): -1.333 0.363 0.387 -2.741 -0.142 -0.186
RESID 181 (Q): 2.415 0.190 -1.527 -1.189 1.462 0.101
RESID 182 (Y): -1.275 0.144 0.529 -3.352 -1.359 0.508
RESID 183 (A): 2.635 0.238 0.791 -0.810 0.244 -0.492
RESID 184 (E): 0.132 0.156 0.459 -1.180 0.090 0.036
RESID 185 (K): 2.591 ----- 0.278 1.415 ----- -0.312
RESID 186 (K): 2.725 -0.030 -1.752 0.313 0.602 0.349
RESID 187 (A): 0.239 0.107 -1.296 -1.423 -0.043 -0.292
RESID 188 (K): 0.495 -0.071 0.974 0.883 1.694 0.016
RESID 189 (K): 2.229 0.034 -0.814 0.901 0.869 0.709
RESID 190 (P): ----- -0.026 ----- 0.112 -0.354 -----
RESID 191 (A): 5.105 ----- -0.765 -1.289 1.546 -0.217
DATA CS_STAT_INFO N RMS: 2.481 ppm Count: 40 Average Difference: -0.825 +/- 2.369 ppm
DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 39 Average Difference: -0.099 +/- 0.182 ppm
DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 39 Average Difference: 0.219 +/- 1.057 ppm
DATA CS_STAT_INFO CA RMS: 1.515 ppm Count: 42 Average Difference: 0.694 +/- 1.363 ppm
DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 36 Average Difference: -0.324 +/- 1.159 ppm
DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 40 Average Difference: -0.068 +/- 0.397 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.527 -0.021
RESID 150 (P): CA 63.495 63.495 62.768 0.727
RESID 150 (P): CB 32.085 32.085 31.500 0.585
RESID 151 (G): N 110.953 110.953 110.907 0.046
RESID 151 (G): C 174.395 174.395 173.983 0.412
RESID 151 (G): CA 45.294 45.294 45.320 -0.026
RESID 151 (G): H 8.740 8.740 8.094 0.646
RESID 152 (S): N 115.917 115.917 117.588 -1.671
RESID 152 (S): HA 4.512 4.512 4.061 0.451
RESID 152 (S): C 175.140 175.140 175.199 -0.059
RESID 152 (S): CA 58.509 58.509 59.039 -0.530
RESID 152 (S): CB 63.964 63.964 62.785 1.179
RESID 152 (S): H 8.274 8.274 8.748 -0.474
RESID 153 (E): N 122.819 122.819 121.262 1.557
RESID 153 (E): HA 4.310 4.310 4.075 0.235
RESID 153 (E): C 176.780 176.780 176.809 -0.029
RESID 153 (E): CA 57.043 57.043 58.876 -1.833
RESID 153 (E): CB 29.799 29.799 29.771 0.028
RESID 153 (E): H 8.733 8.733 8.665 0.068
RESID 154 (D): N 120.440 120.440 115.268 5.172
RESID 154 (D): C 176.200 176.200 175.915 0.285
RESID 154 (D): CA 54.914 54.914 54.961 -0.047
RESID 154 (D): H 8.262 8.262 8.363 -0.101
RESID 155 (D): N 120.336 120.336 118.665 1.671
RESID 155 (D): HA 4.611 4.611 4.782 -0.171
RESID 155 (D): C 175.227 175.227 176.357 -1.130
RESID 155 (D): CA 54.277 54.277 55.652 -1.375
RESID 155 (D): CB 41.237 41.237 42.982 -1.745
RESID 155 (D): H 8.491 8.491 7.782 0.709
RESID 156 (D): N 119.926 119.926 119.759 0.167
RESID 156 (D): HA 4.611 4.611 4.612 -0.001
RESID 156 (D): CA 54.171 54.171 55.818 -1.647
RESID 156 (D): CB 41.279 41.279 41.814 -0.535
RESID 156 (D): H 7.943 7.943 8.569 -0.626
RESID 157 (I): N 119.869 119.869 121.173 -1.304
RESID 157 (I): HA 4.172 4.172 4.180 -0.008
RESID 157 (I): C 173.385 173.385 174.891 -1.506
RESID 157 (I): CA 60.740 60.740 59.355 1.385
RESID 157 (I): CB 39.997 39.997 36.353 3.644
RESID 157 (I): H 8.033 8.033 7.424 0.609
RESID 158 (D): N 125.515 125.515 126.571 -1.056
RESID 158 (D): C 176.401 176.401 176.245 0.156
RESID 158 (D): CA 52.597 52.597 54.151 -1.554
RESID 158 (D): H 8.427 8.427 8.178 0.249
RESID 159 (L): N 123.019 123.019 123.584 -0.565
RESID 159 (L): HA 4.191 4.191 4.458 -0.267
RESID 159 (L): C 177.583 177.583 176.456 1.127
RESID 159 (L): CA 54.731 54.731 54.483 0.248
RESID 159 (L): H 8.221 8.221 8.428 -0.207
RESID 160 (F): N 112.586 112.586 117.814 -5.228
RESID 160 (F): C 176.549 176.549 176.831 -0.282
RESID 160 (F): CA 57.206 57.206 59.108 -1.902
RESID 160 (F): CB 39.472 39.472 39.576 -0.104
RESID 160 (F): H 7.953 7.953 8.532 -0.579
RESID 161 (G): N 109.713 109.713 105.785 3.928
RESID 161 (G): C 174.151 174.151 174.202 -0.051
RESID 161 (G): CA 45.484 45.484 44.402 1.082
RESID 161 (G): H 7.915 7.915 8.259 -0.344
RESID 162 (S): N 115.991 115.991 114.920 1.071
RESID 162 (S): HA 4.486 4.486 4.449 0.037
RESID 162 (S): C 174.343 174.343 174.148 0.195
RESID 162 (S): CA 58.326 58.326 60.217 -1.891
RESID 162 (S): CB 64.088 64.088 63.816 0.272
RESID 162 (S): H 8.405 8.405 8.979 -0.574
RESID 163 (D): N 122.774 122.774 118.372 4.402
RESID 163 (D): HA 4.668 4.668 4.851 -0.183
RESID 163 (D): C 175.908 175.908 175.204 0.704
RESID 163 (D): CA 54.548 54.548 52.722 1.826
RESID 163 (D): CB 41.338 41.338 43.478 -2.140
RESID 163 (D): H 8.553 8.553 7.646 0.907
RESID 164 (N): N 119.046 119.046 120.496 -1.450
RESID 164 (N): HA 4.738 4.738 4.678 0.060
RESID 164 (N): C 175.009 175.009 175.860 -0.851
RESID 164 (N): CA 52.947 52.947 54.843 -1.896
RESID 164 (N): CB 39.270 39.270 39.487 -0.217
RESID 164 (N): H 8.488 8.488 8.674 -0.186
RESID 165 (E): N 121.807 121.807 117.262 4.545
RESID 165 (E): HA 4.165 4.165 4.182 -0.017
RESID 165 (E): C 177.925 177.925 177.523 0.402
RESID 165 (E): CA 58.273 58.273 58.225 0.048
RESID 165 (E): CB 29.978 29.978 29.868 0.110
RESID 165 (E): H 8.581 8.581 8.881 -0.300
RESID 166 (E): N 120.611 120.611 119.622 0.989
RESID 166 (E): HA 4.171 4.171 4.173 -0.002
RESID 166 (E): C 178.201 178.201 178.404 -0.203
RESID 166 (E): CA 57.975 57.975 58.127 -0.152
RESID 166 (E): CB 29.748 29.748 29.213 0.535
RESID 166 (E): H 8.365 8.365 7.897 0.468
RESID 167 (E): N 121.500 121.500 119.931 1.569
RESID 167 (E): HA 4.141 4.141 4.144 -0.003
RESID 167 (E): C 178.386 178.386 177.239 1.147
RESID 167 (E): CA 57.936 57.936 56.591 1.345
RESID 167 (E): CB 30.221 30.221 29.305 0.916
RESID 167 (E): H 8.234 8.234 7.693 0.541
RESID 168 (D): N 121.767 121.767 120.219 1.548
RESID 168 (D): HA 4.738 4.738 4.262 0.476
RESID 168 (D): C 178.485 178.485 177.632 0.853
RESID 168 (D): CA 52.812 52.812 57.294 -4.482
RESID 168 (D): CB 39.394 39.394 40.738 -1.344
RESID 168 (D): H 8.371 8.371 8.718 -0.347
RESID 169 (K): N 123.006 123.006 118.641 4.365
RESID 169 (K): HA 4.138 4.138 3.889 0.249
RESID 169 (K): C 179.273 179.273 179.023 0.250
RESID 169 (K): CA 58.977 58.977 59.448 -0.471
RESID 169 (K): CB 32.306 32.306 31.842 0.464
RESID 169 (K): H 8.264 8.264 7.510 0.754
RESID 170 (E): N 120.238 120.238 119.208 1.030
RESID 170 (E): HA 4.133 4.133 4.182 -0.049
RESID 170 (E): C 179.453 179.453 178.674 0.779
RESID 170 (E): CA 58.929 58.929 57.957 0.972
RESID 170 (E): CB 29.591 29.591 29.730 -0.139
RESID 170 (E): H 8.204 8.204 7.933 0.271
RESID 171 (A): N 123.522 123.522 123.129 0.393
RESID 171 (A): HA 4.084 4.084 3.962 0.122
RESID 171 (A): C 180.263 180.263 179.165 1.098
RESID 171 (A): CA 54.993 54.993 55.184 -0.191
RESID 171 (A): CB 18.331 18.331 18.365 -0.034
RESID 171 (A): H 8.279 8.279 8.036 0.243
RESID 172 (A): N 121.911 121.911 120.066 1.845
RESID 172 (A): HA 4.198 4.198 4.002 0.196
RESID 172 (A): C 180.467 180.467 179.437 1.030
RESID 172 (A): CA 54.958 54.958 54.513 0.445
RESID 172 (A): CB 18.168 18.168 18.841 -0.673
RESID 172 (A): H 8.143 8.143 8.349 -0.206
RESID 173 (Q): N 118.931 118.931 119.152 -0.221
RESID 173 (Q): HA 4.132 4.132 3.987 0.145
RESID 173 (Q): C 178.657 178.657 178.643 0.014
RESID 173 (Q): CA 58.500 58.500 59.110 -0.610
RESID 173 (Q): CB 28.348 28.348 28.744 -0.396
RESID 173 (Q): H 8.065 8.065 8.035 0.030
RESID 174 (L): N 121.250 121.250 118.653 2.597
RESID 174 (L): HA 4.175 4.175 3.962 0.213
RESID 174 (L): C 179.040 179.040 178.470 0.570
RESID 174 (L): CA 57.550 57.550 57.916 -0.367
RESID 174 (L): CB 42.125 42.125 41.417 0.708
RESID 174 (L): H 7.902 7.902 8.239 -0.337
RESID 175 (R): N 120.509 120.509 119.987 0.522
RESID 175 (R): HA 4.058 4.058 3.815 0.243
RESID 175 (R): C 178.197 178.197 178.049 0.148
RESID 175 (R): CA 59.700 59.700 59.904 -0.204
RESID 175 (R): CB 29.972 29.972 29.919 0.053
RESID 175 (R): H 8.056 8.056 7.764 0.292
RESID 176 (E): N 118.494 118.494 118.370 0.124
RESID 176 (E): HA 4.062 4.062 4.046 0.016
RESID 176 (E): C 178.719 178.719 179.129 -0.410
RESID 176 (E): CA 59.258 59.258 59.324 -0.066
RESID 176 (E): CB 29.422 29.422 28.602 0.820
RESID 176 (E): H 8.006 8.006 8.393 -0.387
RESID 177 (E): N 120.601 120.601 120.136 0.465
RESID 177 (E): HA 4.156 4.156 4.039 0.117
RESID 177 (E): C 176.261 176.261 179.273 -3.012
RESID 177 (E): CA 59.036 59.036 59.244 -0.208
RESID 177 (E): CB 30.149 30.149 29.498 0.651
RESID 177 (E): H 8.096 8.096 7.621 0.475
RESID 178 (R): N 119.651 119.651 119.134 0.517
RESID 178 (R): HA 4.144 4.144 4.154 -0.010
RESID 178 (R): C 177.636 177.636 179.217 -1.581
RESID 178 (R): CA 58.541 58.541 59.269 -0.728
RESID 178 (R): CB 29.694 29.694 30.339 -0.645
RESID 178 (R): H 8.084 8.084 8.295 -0.211
RESID 179 (L): N 119.216 119.216 117.940 1.276
RESID 179 (L): HA 4.114 4.114 4.186 -0.072
RESID 179 (L): C 178.586 178.586 178.557 0.029
RESID 179 (L): CA 59.309 59.309 57.718 1.591
RESID 179 (L): CB 43.504 43.504 40.773 2.731
RESID 179 (L): H 8.295 8.295 8.575 -0.280
RESID 180 (R): N 119.681 119.681 120.635 -0.954
RESID 180 (R): HA 4.313 4.313 4.029 0.284
RESID 180 (R): C 179.004 179.004 178.787 0.217
RESID 180 (R): CA 57.202 57.202 59.709 -2.507
RESID 180 (R): CB 29.908 29.908 29.845 0.063
RESID 180 (R): H 8.059 8.059 7.580 0.479
RESID 181 (Q): N 119.641 119.641 117.757 1.884
RESID 181 (Q): HA 4.314 4.314 4.136 0.178
RESID 181 (Q): C 176.876 176.876 178.968 -2.092
RESID 181 (Q): CA 57.057 57.057 57.977 -0.920
RESID 181 (Q): CB 29.829 29.829 28.109 1.720
RESID 181 (Q): H 8.115 8.115 7.808 0.307
RESID 182 (Y): N 120.503 120.503 122.038 -1.535
RESID 182 (Y): HA 4.142 4.142 4.062 0.080
RESID 182 (Y): C 177.762 177.762 176.736 1.026
RESID 182 (Y): CA 58.316 58.316 61.633 -3.317
RESID 182 (Y): CB 36.915 36.915 38.453 -1.538
RESID 182 (Y): H 8.256 8.256 8.237 0.019
RESID 183 (A): N 123.019 123.019 120.306 2.713
RESID 183 (A): HA 4.159 4.159 4.156 0.003
RESID 183 (A): C 180.513 180.513 180.018 0.495
RESID 183 (A): CA 54.597 54.597 54.570 0.027
RESID 183 (A): CB 18.309 18.309 18.606 -0.297
RESID 183 (A): H 8.209 8.209 7.725 0.484
RESID 184 (E): N 118.406 118.406 118.099 0.307
RESID 184 (E): HA 4.138 4.138 4.012 0.126
RESID 184 (E): C 179.958 179.958 178.426 1.532
RESID 184 (E): CA 58.284 58.284 59.234 -0.950
RESID 184 (E): CB 29.652 29.652 29.622 0.030
RESID 184 (E): H 7.948 7.948 8.636 -0.688
RESID 185 (K): N 119.828 119.828 117.172 2.656
RESID 185 (K): C 178.391 178.391 178.702 -0.311
RESID 185 (K): CA 59.208 59.208 57.817 1.391
RESID 185 (K): H 7.961 7.961 7.692 0.269
RESID 186 (K): N 119.929 119.929 118.201 1.728
RESID 186 (K): HA 4.158 4.158 4.284 -0.126
RESID 186 (K): C 177.227 177.227 177.766 -0.539
RESID 186 (K): CA 57.408 57.408 57.816 -0.407
RESID 186 (K): CB 32.791 32.791 32.292 0.499
RESID 186 (K): H 7.907 7.907 7.652 0.255
RESID 187 (A): N 122.545 122.545 119.336 3.209
RESID 187 (A): HA 4.270 4.270 4.432 -0.162
RESID 187 (A): C 177.861 177.861 178.108 -0.247
RESID 187 (A): CA 52.983 52.983 53.647 -0.664
RESID 187 (A): CB 19.042 19.042 18.896 0.146
RESID 187 (A): H 7.823 7.823 7.723 0.100
RESID 188 (K): N 119.497 119.497 117.871 1.626
RESID 188 (K): HA 4.293 4.293 4.393 -0.100
RESID 188 (K): C 176.410 176.410 176.850 -0.440
RESID 188 (K): CA 56.265 56.265 56.857 -0.592
RESID 188 (K): CB 32.916 32.916 33.995 -1.079
RESID 188 (K): H 7.923 7.923 8.011 -0.088
RESID 189 (K): N 123.888 123.888 121.264 2.624
RESID 189 (K): HA 4.611 4.611 4.701 -0.090
RESID 189 (K): C 174.445 174.445 174.330 0.115
RESID 189 (K): CA 54.320 54.320 53.324 0.996
RESID 189 (K): CB 32.515 32.515 32.898 -0.383
RESID 189 (K): H 8.137 8.137 7.863 0.274
RESID 190 (P): HA 4.417 4.417 4.356 0.061
RESID 190 (P): CA 63.184 63.184 63.229 -0.045
RESID 190 (P): CB 32.141 32.141 30.333 1.808
RESID 191 (A): N 125.203 125.203 127.293 -2.090
RESID 191 (A): C 176.605 176.605 176.727 -0.122
RESID 191 (A): CA 52.209 52.209 53.560 -1.351
RESID 191 (A): CB 19.198 19.198 19.833 -0.635
RESID 191 (A): H 8.365 8.365 8.405 -0.040
N HA C CA CB H
RESID 151 (G): 0.046 ----- 0.412 -0.026 ----- 0.646
RESID 152 (S): -1.671 0.451 -0.059 -0.530 1.179 -0.474
RESID 153 (E): 1.557 0.235 -0.029 -1.833 0.028 0.068
RESID 154 (D): 5.172 ----- 0.285 -0.047 ----- -0.101
RESID 155 (D): 1.671 -0.171 -1.130 -1.375 -1.745 0.709
RESID 156 (D): 0.167 -0.001 ----- -1.647 -0.535 -0.626
RESID 157 (I): -1.304 -0.008 -1.506 1.385 3.644 0.609
RESID 158 (D): -1.056 ----- 0.156 -1.554 ----- 0.249
RESID 159 (L): -0.565 -0.267 1.127 0.248 ----- -0.207
RESID 160 (F): -5.228 ----- -0.282 -1.902 -0.104 -0.579
RESID 161 (G): 3.928 ----- -0.051 1.082 ----- -0.344
RESID 162 (S): 1.071 0.037 0.195 -1.891 0.272 -0.574
RESID 163 (D): 4.402 -0.183 0.704 1.826 -2.140 0.907
RESID 164 (N): -1.450 0.060 -0.851 -1.896 -0.217 -0.186
RESID 165 (E): 4.545 -0.017 0.402 0.048 0.110 -0.300
RESID 166 (E): 0.989 -0.002 -0.203 -0.152 0.535 0.468
RESID 167 (E): 1.569 -0.003 1.147 1.345 0.916 0.541
RESID 168 (D): 1.548 0.476 0.853 -4.482 -1.344 -0.347
RESID 169 (K): 4.365 0.249 0.250 -0.471 0.464 0.754
RESID 170 (E): 1.030 -0.049 0.779 0.972 -0.139 0.271
RESID 171 (A): 0.393 0.122 1.098 -0.191 -0.034 0.243
RESID 172 (A): 1.845 0.196 1.030 0.445 -0.673 -0.206
RESID 173 (Q): -0.221 0.145 0.014 -0.610 -0.396 0.030
RESID 174 (L): 2.597 0.213 0.570 -0.367 0.708 -0.337
RESID 175 (R): 0.522 0.243 0.148 -0.204 0.053 0.292
RESID 176 (E): 0.124 0.016 -0.410 -0.066 0.820 -0.387
RESID 177 (E): 0.465 0.117 -3.012 -0.208 0.651 0.475
RESID 178 (R): 0.517 -0.010 -1.581 -0.728 -0.645 -0.211
RESID 179 (L): 1.276 -0.072 0.029 1.591 2.731 -0.280
RESID 180 (R): -0.954 0.284 0.217 -2.507 0.063 0.479
RESID 181 (Q): 1.884 0.178 -2.092 -0.920 1.720 0.307
RESID 182 (Y): -1.535 0.080 1.026 -3.317 -1.538 0.019
RESID 183 (A): 2.713 0.003 0.495 0.027 -0.297 0.484
RESID 184 (E): 0.307 0.126 1.532 -0.950 0.030 -0.688
RESID 185 (K): 2.656 ----- -0.311 1.391 ----- 0.269
RESID 186 (K): 1.728 -0.126 -0.539 -0.407 0.499 0.255
RESID 187 (A): 3.209 -0.162 -0.247 -0.664 0.146 0.100
RESID 188 (K): 1.626 -0.100 -0.440 -0.592 -1.079 -0.088
RESID 189 (K): 2.624 -0.090 0.115 0.996 -0.383 0.274
RESID 190 (P): ----- 0.061 ----- -0.045 1.808 -----
RESID 191 (A): -2.090 ----- -0.122 -1.351 -0.635 -0.040
DATA CS_STAT_INFO N RMS: 2.298 ppm Count: 40 Average Difference: -1.012 +/- 2.089 ppm
DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 39 Average Difference: -0.035 +/- 0.175 ppm
DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 39 Average Difference: 0.007 +/- 0.924 ppm
DATA CS_STAT_INFO CA RMS: 1.382 ppm Count: 42 Average Difference: 0.449 +/- 1.323 ppm
DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 36 Average Difference: -0.140 +/- 1.150 ppm
DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 40 Average Difference: -0.062 +/- 0.422 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.854 -0.348
RESID 150 (P): CA 63.495 63.495 62.212 1.282
RESID 150 (P): CB 32.085 32.085 31.392 0.693
RESID 151 (G): N 110.953 110.953 111.750 -0.797
RESID 151 (G): C 174.395 174.395 175.678 -1.283
RESID 151 (G): CA 45.294 45.294 45.564 -0.270
RESID 151 (G): H 8.740 8.740 8.278 0.462
RESID 152 (S): N 115.917 115.917 116.496 -0.579
RESID 152 (S): HA 4.512 4.512 4.224 0.288
RESID 152 (S): C 175.140 175.140 175.818 -0.678
RESID 152 (S): CA 58.509 58.509 61.454 -2.945
RESID 152 (S): CB 63.964 63.964 63.030 0.934
RESID 152 (S): H 8.274 8.274 8.704 -0.430
RESID 153 (E): N 122.819 122.819 118.921 3.898
RESID 153 (E): HA 4.310 4.310 4.218 0.092
RESID 153 (E): C 176.780 176.780 176.715 0.065
RESID 153 (E): CA 57.043 57.043 57.685 -0.642
RESID 153 (E): CB 29.799 29.799 29.203 0.596
RESID 153 (E): H 8.733 8.733 8.439 0.294
RESID 154 (D): N 120.440 120.440 119.985 0.455
RESID 154 (D): C 176.200 176.200 177.273 -1.073
RESID 154 (D): CA 54.914 54.914 56.004 -1.090
RESID 154 (D): H 8.262 8.262 7.831 0.431
RESID 155 (D): N 120.336 120.336 119.344 0.992
RESID 155 (D): HA 4.611 4.611 4.568 0.043
RESID 155 (D): C 175.227 175.227 175.872 -0.645
RESID 155 (D): CA 54.277 54.277 56.299 -2.022
RESID 155 (D): CB 41.237 41.237 41.611 -0.374
RESID 155 (D): H 8.491 8.491 8.013 0.478
RESID 156 (D): N 119.926 119.926 116.214 3.712
RESID 156 (D): HA 4.611 4.611 4.757 -0.146
RESID 156 (D): CA 54.171 54.171 53.203 0.968
RESID 156 (D): CB 41.279 41.279 42.819 -1.540
RESID 156 (D): H 7.943 7.943 7.566 0.377
RESID 157 (I): N 119.869 119.869 116.049 3.820
RESID 157 (I): HA 4.172 4.172 4.247 -0.075
RESID 157 (I): C 173.385 173.385 175.094 -1.709
RESID 157 (I): CA 60.740 60.740 61.046 -0.306
RESID 157 (I): CB 39.997 39.997 40.229 -0.232
RESID 157 (I): H 8.033 8.033 8.107 -0.074
RESID 158 (D): N 125.515 125.515 123.123 2.392
RESID 158 (D): C 176.401 176.401 176.273 0.128
RESID 158 (D): CA 52.597 52.597 54.805 -2.208
RESID 158 (D): H 8.427 8.427 8.564 -0.137
RESID 159 (L): N 123.019 123.019 125.480 -2.461
RESID 159 (L): HA 4.191 4.191 4.478 -0.287
RESID 159 (L): C 177.583 177.583 176.471 1.112
RESID 159 (L): CA 54.731 54.731 54.822 -0.090
RESID 159 (L): H 8.221 8.221 8.029 0.192
RESID 160 (F): N 112.586 112.586 118.093 -5.507
RESID 160 (F): C 176.549 176.549 176.594 -0.045
RESID 160 (F): CA 57.206 57.206 59.057 -1.851
RESID 160 (F): CB 39.472 39.472 39.294 0.178
RESID 160 (F): H 7.953 7.953 7.701 0.252
RESID 161 (G): N 109.713 109.713 106.376 3.337
RESID 161 (G): C 174.151 174.151 175.037 -0.886
RESID 161 (G): CA 45.484 45.484 45.084 0.400
RESID 161 (G): H 7.915 7.915 8.678 -0.763
RESID 162 (S): N 115.991 115.991 113.752 2.239
RESID 162 (S): HA 4.486 4.486 3.998 0.488
RESID 162 (S): C 174.343 174.343 173.460 0.883
RESID 162 (S): CA 58.326 58.326 61.533 -3.207
RESID 162 (S): CB 64.088 64.088 62.694 1.394
RESID 162 (S): H 8.405 8.405 8.901 -0.496
RESID 163 (D): N 122.774 122.774 119.581 3.193
RESID 163 (D): HA 4.668 4.668 4.863 -0.195
RESID 163 (D): C 175.908 175.908 175.151 0.757
RESID 163 (D): CA 54.548 54.548 53.158 1.390
RESID 163 (D): CB 41.338 41.338 42.599 -1.262
RESID 163 (D): H 8.553 8.553 8.225 0.328
RESID 164 (N): N 119.046 119.046 123.593 -4.547
RESID 164 (N): HA 4.738 4.738 4.498 0.240
RESID 164 (N): C 175.009 175.009 176.242 -1.233
RESID 164 (N): CA 52.947 52.947 55.608 -2.662
RESID 164 (N): CB 39.270 39.270 39.008 0.262
RESID 164 (N): H 8.488 8.488 8.779 -0.291
RESID 165 (E): N 121.807 121.807 116.813 4.994
RESID 165 (E): HA 4.165 4.165 4.234 -0.069
RESID 165 (E): C 177.925 177.925 177.772 0.153
RESID 165 (E): CA 58.273 58.273 57.823 0.450
RESID 165 (E): CB 29.978 29.978 29.834 0.144
RESID 165 (E): H 8.581 8.581 8.302 0.279
RESID 166 (E): N 120.611 120.611 119.643 0.968
RESID 166 (E): HA 4.171 4.171 4.261 -0.090
RESID 166 (E): C 178.201 178.201 177.836 0.365
RESID 166 (E): CA 57.975 57.975 58.028 -0.053
RESID 166 (E): CB 29.748 29.748 29.791 -0.043
RESID 166 (E): H 8.365 8.365 7.743 0.622
RESID 167 (E): N 121.500 121.500 120.115 1.385
RESID 167 (E): HA 4.141 4.141 4.257 -0.116
RESID 167 (E): C 178.386 178.386 176.933 1.453
RESID 167 (E): CA 57.936 57.936 55.522 2.414
RESID 167 (E): CB 30.221 30.221 29.248 0.973
RESID 167 (E): H 8.234 8.234 8.243 -0.009
RESID 168 (D): N 121.767 121.767 120.541 1.226
RESID 168 (D): HA 4.738 4.738 4.236 0.502
RESID 168 (D): C 178.485 178.485 177.573 0.912
RESID 168 (D): CA 52.812 52.812 57.448 -4.636
RESID 168 (D): CB 39.394 39.394 40.929 -1.535
RESID 168 (D): H 8.371 8.371 8.263 0.108
RESID 169 (K): N 123.006 123.006 118.463 4.543
RESID 169 (K): HA 4.138 4.138 3.899 0.239
RESID 169 (K): C 179.273 179.273 178.915 0.358
RESID 169 (K): CA 58.977 58.977 59.529 -0.552
RESID 169 (K): CB 32.306 32.306 31.813 0.493
RESID 169 (K): H 8.264 8.264 7.842 0.422
RESID 170 (E): N 120.238 120.238 119.339 0.899
RESID 170 (E): HA 4.133 4.133 4.180 -0.047
RESID 170 (E): C 179.453 179.453 178.882 0.571
RESID 170 (E): CA 58.929 58.929 57.945 0.984
RESID 170 (E): CB 29.591 29.591 29.676 -0.085
RESID 170 (E): H 8.204 8.204 7.871 0.333
RESID 171 (A): N 123.522 123.522 123.424 0.098
RESID 171 (A): HA 4.084 4.084 3.948 0.136
RESID 171 (A): C 180.263 180.263 179.060 1.203
RESID 171 (A): CA 54.993 54.993 55.261 -0.268
RESID 171 (A): CB 18.331 18.331 18.360 -0.029
RESID 171 (A): H 8.279 8.279 8.308 -0.029
RESID 172 (A): N 121.911 121.911 120.194 1.717
RESID 172 (A): HA 4.198 4.198 4.034 0.164
RESID 172 (A): C 180.467 180.467 179.752 0.715
RESID 172 (A): CA 54.958 54.958 54.695 0.263
RESID 172 (A): CB 18.168 18.168 18.323 -0.155
RESID 172 (A): H 8.143 8.143 8.214 -0.071
RESID 173 (Q): N 118.931 118.931 118.518 0.413
RESID 173 (Q): HA 4.132 4.132 3.945 0.187
RESID 173 (Q): C 178.657 178.657 178.710 -0.053
RESID 173 (Q): CA 58.500 58.500 59.151 -0.651
RESID 173 (Q): CB 28.348 28.348 28.609 -0.261
RESID 173 (Q): H 8.065 8.065 8.189 -0.124
RESID 174 (L): N 121.250 121.250 118.525 2.725
RESID 174 (L): HA 4.175 4.175 4.156 0.019
RESID 174 (L): C 179.040 179.040 179.210 -0.170
RESID 174 (L): CA 57.550 57.550 57.402 0.148
RESID 174 (L): CB 42.125 42.125 41.456 0.669
RESID 174 (L): H 7.902 7.902 7.736 0.166
RESID 175 (R): N 120.509 120.509 119.848 0.661
RESID 175 (R): HA 4.058 4.058 3.821 0.237
RESID 175 (R): C 178.197 178.197 178.063 0.134
RESID 175 (R): CA 59.700 59.700 59.812 -0.112
RESID 175 (R): CB 29.972 29.972 29.993 -0.021
RESID 175 (R): H 8.056 8.056 7.695 0.361
RESID 176 (E): N 118.494 118.494 118.176 0.318
RESID 176 (E): HA 4.062 4.062 4.022 0.040
RESID 176 (E): C 178.719 178.719 179.141 -0.422
RESID 176 (E): CA 59.258 59.258 59.336 -0.078
RESID 176 (E): CB 29.422 29.422 28.932 0.490
RESID 176 (E): H 8.006 8.006 8.601 -0.595
RESID 177 (E): N 120.601 120.601 120.253 0.348
RESID 177 (E): HA 4.156 4.156 4.009 0.147
RESID 177 (E): C 176.261 176.261 179.326 -3.065
RESID 177 (E): CA 59.036 59.036 59.305 -0.269
RESID 177 (E): CB 30.149 30.149 29.440 0.709
RESID 177 (E): H 8.096 8.096 7.995 0.101
RESID 178 (R): N 119.651 119.651 118.966 0.685
RESID 178 (R): HA 4.144 4.144 4.101 0.043
RESID 178 (R): C 177.636 177.636 179.045 -1.409
RESID 178 (R): CA 58.541 58.541 59.376 -0.835
RESID 178 (R): CB 29.694 29.694 30.336 -0.642
RESID 178 (R): H 8.084 8.084 8.169 -0.085
RESID 179 (L): N 119.216 119.216 118.491 0.725
RESID 179 (L): HA 4.114 4.114 4.128 -0.014
RESID 179 (L): C 178.586 178.586 178.804 -0.218
RESID 179 (L): CA 59.309 59.309 58.278 1.031
RESID 179 (L): CB 43.504 43.504 40.967 2.537
RESID 179 (L): H 8.295 8.295 8.611 -0.316
RESID 180 (R): N 119.681 119.681 119.100 0.581
RESID 180 (R): HA 4.313 4.313 4.069 0.244
RESID 180 (R): C 179.004 179.004 178.642 0.362
RESID 180 (R): CA 57.202 57.202 59.087 -1.885
RESID 180 (R): CB 29.908 29.908 29.319 0.589
RESID 180 (R): H 8.059 8.059 7.879 0.180
RESID 181 (Q): N 119.641 119.641 120.422 -0.781
RESID 181 (Q): HA 4.314 4.314 4.400 -0.086
RESID 181 (Q): C 176.876 176.876 178.739 -1.863
RESID 181 (Q): CA 57.057 57.057 58.482 -1.425
RESID 181 (Q): CB 29.829 29.829 28.884 0.945
RESID 181 (Q): H 8.115 8.115 7.695 0.420
RESID 182 (Y): N 120.503 120.503 121.142 -0.639
RESID 182 (Y): HA 4.142 4.142 4.073 0.069
RESID 182 (Y): C 177.762 177.762 177.355 0.407
RESID 182 (Y): CA 58.316 58.316 61.132 -2.816
RESID 182 (Y): CB 36.915 36.915 38.313 -1.398
RESID 182 (Y): H 8.256 8.256 8.792 -0.536
RESID 183 (A): N 123.019 123.019 121.615 1.404
RESID 183 (A): HA 4.159 4.159 3.869 0.290
RESID 183 (A): C 180.513 180.513 179.517 0.996
RESID 183 (A): CA 54.597 54.597 55.063 -0.466
RESID 183 (A): CB 18.309 18.309 18.168 0.141
RESID 183 (A): H 8.209 8.209 7.989 0.220
RESID 184 (E): N 118.406 118.406 118.485 -0.079
RESID 184 (E): HA 4.138 4.138 3.873 0.265
RESID 184 (E): C 179.958 179.958 178.904 1.054
RESID 184 (E): CA 58.284 58.284 59.432 -1.149
RESID 184 (E): CB 29.652 29.652 29.385 0.267
RESID 184 (E): H 7.948 7.948 8.139 -0.191
RESID 185 (K): N 119.828 119.828 119.065 0.763
RESID 185 (K): C 178.391 178.391 178.157 0.234
RESID 185 (K): CA 59.208 59.208 59.292 -0.084
RESID 185 (K): H 7.961 7.961 8.202 -0.241
RESID 186 (K): N 119.929 119.929 116.344 3.585
RESID 186 (K): HA 4.158 4.158 4.176 -0.018
RESID 186 (K): C 177.227 177.227 177.733 -0.506
RESID 186 (K): CA 57.408 57.408 57.288 0.119
RESID 186 (K): CB 32.791 32.791 32.255 0.536
RESID 186 (K): H 7.907 7.907 7.477 0.430
RESID 187 (A): N 122.545 122.545 121.915 0.630
RESID 187 (A): HA 4.270 4.270 4.221 0.049
RESID 187 (A): C 177.861 177.861 177.740 0.121
RESID 187 (A): CA 52.983 52.983 53.741 -0.758
RESID 187 (A): CB 19.042 19.042 19.510 -0.468
RESID 187 (A): H 7.823 7.823 7.759 0.064
RESID 188 (K): N 119.497 119.497 120.465 -0.968
RESID 188 (K): HA 4.293 4.293 4.434 -0.141
RESID 188 (K): C 176.410 176.410 174.664 1.746
RESID 188 (K): CA 56.265 56.265 56.073 0.192
RESID 188 (K): CB 32.916 32.916 32.938 -0.022
RESID 188 (K): H 7.923 7.923 7.836 0.087
RESID 189 (K): N 123.888 123.888 125.942 -2.054
RESID 189 (K): HA 4.611 4.611 4.777 -0.166
RESID 189 (K): C 174.445 174.445 174.690 -0.245
RESID 189 (K): CA 54.320 54.320 54.043 0.277
RESID 189 (K): CB 32.515 32.515 32.599 -0.084
RESID 189 (K): H 8.137 8.137 8.632 -0.495
RESID 190 (P): HA 4.417 4.417 4.499 -0.082
RESID 190 (P): CA 63.184 63.184 63.711 -0.527
RESID 190 (P): CB 32.141 32.141 32.416 -0.275
RESID 191 (A): N 125.203 125.203 122.164 3.039
RESID 191 (A): C 176.605 176.605 176.807 -0.202
RESID 191 (A): CA 52.209 52.209 51.339 0.870
RESID 191 (A): CB 19.198 19.198 20.333 -1.135
RESID 191 (A): H 8.365 8.365 7.749 0.616
N HA C CA CB H
RESID 151 (G): -0.797 ----- -1.283 -0.270 ----- 0.462
RESID 152 (S): -0.579 0.288 -0.678 -2.945 0.934 -0.430
RESID 153 (E): 3.898 0.092 0.065 -0.642 0.596 0.294
RESID 154 (D): 0.455 ----- -1.073 -1.090 ----- 0.431
RESID 155 (D): 0.992 0.043 -0.645 -2.022 -0.374 0.478
RESID 156 (D): 3.712 -0.146 ----- 0.968 -1.540 0.377
RESID 157 (I): 3.820 -0.075 -1.709 -0.306 -0.232 -0.074
RESID 158 (D): 2.392 ----- 0.128 -2.208 ----- -0.137
RESID 159 (L): -2.461 -0.287 1.112 -0.090 ----- 0.192
RESID 160 (F): -5.507 ----- -0.045 -1.851 0.178 0.252
RESID 161 (G): 3.337 ----- -0.886 0.400 ----- -0.763
RESID 162 (S): 2.239 0.488 0.883 -3.207 1.394 -0.496
RESID 163 (D): 3.193 -0.195 0.757 1.390 -1.262 0.328
RESID 164 (N): -4.547 0.240 -1.233 -2.662 0.262 -0.291
RESID 165 (E): 4.994 -0.069 0.153 0.450 0.144 0.279
RESID 166 (E): 0.968 -0.090 0.365 -0.053 -0.043 0.622
RESID 167 (E): 1.385 -0.116 1.453 2.414 0.973 -0.009
RESID 168 (D): 1.226 0.502 0.912 -4.636 -1.535 0.108
RESID 169 (K): 4.543 0.239 0.358 -0.552 0.493 0.422
RESID 170 (E): 0.899 -0.047 0.571 0.984 -0.085 0.333
RESID 171 (A): 0.098 0.136 1.203 -0.268 -0.029 -0.029
RESID 172 (A): 1.717 0.164 0.715 0.263 -0.155 -0.071
RESID 173 (Q): 0.413 0.187 -0.053 -0.651 -0.261 -0.124
RESID 174 (L): 2.725 0.019 -0.170 0.148 0.669 0.166
RESID 175 (R): 0.661 0.237 0.134 -0.112 -0.021 0.361
RESID 176 (E): 0.318 0.040 -0.422 -0.078 0.490 -0.595
RESID 177 (E): 0.348 0.147 -3.065 -0.269 0.709 0.101
RESID 178 (R): 0.685 0.043 -1.409 -0.835 -0.642 -0.085
RESID 179 (L): 0.725 -0.014 -0.218 1.031 2.537 -0.316
RESID 180 (R): 0.581 0.244 0.362 -1.885 0.589 0.180
RESID 181 (Q): -0.781 -0.086 -1.863 -1.425 0.945 0.420
RESID 182 (Y): -0.639 0.069 0.407 -2.816 -1.398 -0.536
RESID 183 (A): 1.404 0.290 0.996 -0.466 0.141 0.220
RESID 184 (E): -0.079 0.265 1.054 -1.149 0.267 -0.191
RESID 185 (K): 0.763 ----- 0.234 -0.084 ----- -0.241
RESID 186 (K): 3.585 -0.018 -0.506 0.119 0.536 0.430
RESID 187 (A): 0.630 0.049 0.121 -0.758 -0.468 0.064
RESID 188 (K): -0.968 -0.141 1.746 0.192 -0.022 0.087
RESID 189 (K): -2.054 -0.166 -0.245 0.277 -0.084 -0.495
RESID 190 (P): ----- -0.082 ----- -0.527 -0.275 -----
RESID 191 (A): 3.039 ----- -0.202 0.870 -1.135 0.616
DATA CS_STAT_INFO N RMS: 2.395 ppm Count: 40 Average Difference: -0.933 +/- 2.233 ppm
DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 39 Average Difference: -0.065 +/- 0.192 ppm
DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 39 Average Difference: 0.051 +/- 0.999 ppm
DATA CS_STAT_INFO CA RMS: 1.487 ppm Count: 42 Average Difference: 0.549 +/- 1.399 ppm
DATA CS_STAT_INFO CB RMS: 0.830 ppm Count: 36 Average Difference: -0.083 +/- 0.837 ppm
DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 40 Average Difference: -0.058 +/- 0.355 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.687 -0.181
RESID 150 (P): CA 63.495 63.495 62.611 0.884
RESID 150 (P): CB 32.085 32.085 31.769 0.316
RESID 151 (G): N 110.953 110.953 112.758 -1.805
RESID 151 (G): C 174.395 174.395 174.966 -0.571
RESID 151 (G): CA 45.294 45.294 45.837 -0.543
RESID 151 (G): H 8.740 8.740 9.156 -0.416
RESID 152 (S): N 115.917 115.917 113.579 2.338
RESID 152 (S): HA 4.512 4.512 4.578 -0.066
RESID 152 (S): C 175.140 175.140 174.898 0.242
RESID 152 (S): CA 58.509 58.509 58.235 0.274
RESID 152 (S): CB 63.964 63.964 62.880 1.084
RESID 152 (S): H 8.274 8.274 8.064 0.210
RESID 153 (E): N 122.819 122.819 123.052 -0.233
RESID 153 (E): HA 4.310 4.310 4.023 0.287
RESID 153 (E): C 176.780 176.780 177.566 -0.786
RESID 153 (E): CA 57.043 57.043 60.353 -3.310
RESID 153 (E): CB 29.799 29.799 29.010 0.789
RESID 153 (E): H 8.733 8.733 8.852 -0.119
RESID 154 (D): N 120.440 120.440 114.905 5.535
RESID 154 (D): C 176.200 176.200 176.372 -0.172
RESID 154 (D): CA 54.914 54.914 55.893 -0.979
RESID 154 (D): H 8.262 8.262 8.429 -0.167
RESID 155 (D): N 120.336 120.336 118.439 1.897
RESID 155 (D): HA 4.611 4.611 4.544 0.067
RESID 155 (D): C 175.227 175.227 176.589 -1.362
RESID 155 (D): CA 54.277 54.277 55.731 -1.454
RESID 155 (D): CB 41.237 41.237 41.218 0.019
RESID 155 (D): H 8.491 8.491 8.019 0.472
RESID 156 (D): N 119.926 119.926 118.844 1.082
RESID 156 (D): HA 4.611 4.611 4.523 0.088
RESID 156 (D): CA 54.171 54.171 56.219 -2.048
RESID 156 (D): CB 41.279 41.279 41.953 -0.674
RESID 156 (D): H 7.943 7.943 8.013 -0.070
RESID 157 (I): N 119.869 119.869 119.307 0.562
RESID 157 (I): HA 4.172 4.172 4.182 -0.010
RESID 157 (I): C 173.385 173.385 174.779 -1.394
RESID 157 (I): CA 60.740 60.740 59.589 1.151
RESID 157 (I): CB 39.997 39.997 38.492 1.505
RESID 157 (I): H 8.033 8.033 7.395 0.638
RESID 158 (D): N 125.515 125.515 123.948 1.567
RESID 158 (D): C 176.401 176.401 176.181 0.220
RESID 158 (D): CA 52.597 52.597 53.531 -0.933
RESID 158 (D): H 8.427 8.427 8.408 0.019
RESID 159 (L): N 123.019 123.019 125.251 -2.232
RESID 159 (L): HA 4.191 4.191 4.422 -0.231
RESID 159 (L): C 177.583 177.583 176.631 0.952
RESID 159 (L): CA 54.731 54.731 55.682 -0.951
RESID 159 (L): H 8.221 8.221 8.584 -0.363
RESID 160 (F): N 112.586 112.586 118.475 -5.889
RESID 160 (F): C 176.549 176.549 176.410 0.139
RESID 160 (F): CA 57.206 57.206 59.130 -1.924
RESID 160 (F): CB 39.472 39.472 40.751 -1.279
RESID 160 (F): H 7.953 7.953 8.417 -0.464
RESID 161 (G): N 109.713 109.713 106.690 3.023
RESID 161 (G): C 174.151 174.151 174.591 -0.440
RESID 161 (G): CA 45.484 45.484 44.419 1.065
RESID 161 (G): H 7.915 7.915 8.424 -0.509
RESID 162 (S): N 115.991 115.991 115.646 0.345
RESID 162 (S): HA 4.486 4.486 4.270 0.216
RESID 162 (S): C 174.343 174.343 174.542 -0.199
RESID 162 (S): CA 58.326 58.326 60.870 -2.543
RESID 162 (S): CB 64.088 64.088 63.812 0.276
RESID 162 (S): H 8.405 8.405 8.743 -0.338
RESID 163 (D): N 122.774 122.774 117.662 5.112
RESID 163 (D): HA 4.668 4.668 4.709 -0.041
RESID 163 (D): C 175.908 175.908 174.637 1.271
RESID 163 (D): CA 54.548 54.548 53.169 1.379
RESID 163 (D): CB 41.338 41.338 42.665 -1.327
RESID 163 (D): H 8.553 8.553 8.084 0.469
RESID 164 (N): N 119.046 119.046 117.508 1.538
RESID 164 (N): HA 4.738 4.738 4.750 -0.012
RESID 164 (N): C 175.009 175.009 175.638 -0.629
RESID 164 (N): CA 52.947 52.947 54.082 -1.135
RESID 164 (N): CB 39.270 39.270 40.792 -1.522
RESID 164 (N): H 8.488 8.488 8.573 -0.085
RESID 165 (E): N 121.807 121.807 119.076 2.731
RESID 165 (E): HA 4.165 4.165 4.228 -0.062
RESID 165 (E): C 177.925 177.925 178.202 -0.277
RESID 165 (E): CA 58.273 58.273 58.643 -0.370
RESID 165 (E): CB 29.978 29.978 29.850 0.128
RESID 165 (E): H 8.581 8.581 9.011 -0.430
RESID 166 (E): N 120.611 120.611 119.765 0.846
RESID 166 (E): HA 4.171 4.171 4.155 0.016
RESID 166 (E): C 178.201 178.201 177.777 0.424
RESID 166 (E): CA 57.975 57.975 58.359 -0.384
RESID 166 (E): CB 29.748 29.748 29.120 0.628
RESID 166 (E): H 8.365 8.365 7.885 0.480
RESID 167 (E): N 121.500 121.500 118.559 2.941
RESID 167 (E): HA 4.141 4.141 4.243 -0.102
RESID 167 (E): C 178.386 178.386 176.823 1.563
RESID 167 (E): CA 57.936 57.936 55.590 2.346
RESID 167 (E): CB 30.221 30.221 28.772 1.449
RESID 167 (E): H 8.234 8.234 8.348 -0.114
RESID 168 (D): N 121.767 121.767 121.085 0.682
RESID 168 (D): HA 4.738 4.738 4.244 0.494
RESID 168 (D): C 178.485 178.485 177.441 1.044
RESID 168 (D): CA 52.812 52.812 57.342 -4.530
RESID 168 (D): CB 39.394 39.394 41.003 -1.609
RESID 168 (D): H 8.371 8.371 7.770 0.601
RESID 169 (K): N 123.006 123.006 118.321 4.685
RESID 169 (K): HA 4.138 4.138 3.902 0.236
RESID 169 (K): C 179.273 179.273 178.969 0.304
RESID 169 (K): CA 58.977 58.977 59.442 -0.465
RESID 169 (K): CB 32.306 32.306 31.806 0.500
RESID 169 (K): H 8.264 8.264 8.021 0.243
RESID 170 (E): N 120.238 120.238 119.592 0.646
RESID 170 (E): HA 4.133 4.133 4.182 -0.049
RESID 170 (E): C 179.453 179.453 178.704 0.749
RESID 170 (E): CA 58.929 58.929 58.115 0.814
RESID 170 (E): CB 29.591 29.591 29.731 -0.140
RESID 170 (E): H 8.204 8.204 8.018 0.185
RESID 171 (A): N 123.522 123.522 122.848 0.674
RESID 171 (A): HA 4.084 4.084 4.088 -0.004
RESID 171 (A): C 180.263 180.263 179.467 0.796
RESID 171 (A): CA 54.993 54.993 55.129 -0.136
RESID 171 (A): CB 18.331 18.331 18.175 0.156
RESID 171 (A): H 8.279 8.279 7.733 0.546
RESID 172 (A): N 121.911 121.911 120.716 1.195
RESID 172 (A): HA 4.198 4.198 3.936 0.262
RESID 172 (A): C 180.467 180.467 179.466 1.001
RESID 172 (A): CA 54.958 54.958 54.864 0.094
RESID 172 (A): CB 18.168 18.168 18.647 -0.479
RESID 172 (A): H 8.143 8.143 8.248 -0.105
RESID 173 (Q): N 118.931 118.931 118.978 -0.047
RESID 173 (Q): HA 4.132 4.132 3.919 0.213
RESID 173 (Q): C 178.657 178.657 178.585 0.072
RESID 173 (Q): CA 58.500 58.500 59.179 -0.679
RESID 173 (Q): CB 28.348 28.348 28.644 -0.296
RESID 173 (Q): H 8.065 8.065 8.150 -0.085
RESID 174 (L): N 121.250 121.250 118.704 2.546
RESID 174 (L): HA 4.175 4.175 3.898 0.277
RESID 174 (L): C 179.040 179.040 178.728 0.312
RESID 174 (L): CA 57.550 57.550 58.097 -0.547
RESID 174 (L): CB 42.125 42.125 41.356 0.769
RESID 174 (L): H 7.902 7.902 8.441 -0.539
RESID 175 (R): N 120.509 120.509 119.672 0.837
RESID 175 (R): HA 4.058 4.058 3.844 0.214
RESID 175 (R): C 178.197 178.197 178.310 -0.113
RESID 175 (R): CA 59.700 59.700 59.661 0.039
RESID 175 (R): CB 29.972 29.972 30.030 -0.058
RESID 175 (R): H 8.056 8.056 7.681 0.375
RESID 176 (E): N 118.494 118.494 117.775 0.719
RESID 176 (E): HA 4.062 4.062 4.136 -0.074
RESID 176 (E): C 178.719 178.719 179.251 -0.532
RESID 176 (E): CA 59.258 59.258 59.052 0.206
RESID 176 (E): CB 29.422 29.422 29.229 0.193
RESID 176 (E): H 8.006 8.006 8.479 -0.473
RESID 177 (E): N 120.601 120.601 120.633 -0.032
RESID 177 (E): HA 4.156 4.156 4.052 0.104
RESID 177 (E): C 176.261 176.261 178.899 -2.638
RESID 177 (E): CA 59.036 59.036 59.310 -0.274
RESID 177 (E): CB 30.149 30.149 29.698 0.451
RESID 177 (E): H 8.096 8.096 8.642 -0.546
RESID 178 (R): N 119.651 119.651 118.761 0.890
RESID 178 (R): HA 4.144 4.144 4.118 0.026
RESID 178 (R): C 177.636 177.636 179.020 -1.384
RESID 178 (R): CA 58.541 58.541 59.607 -1.066
RESID 178 (R): CB 29.694 29.694 30.279 -0.585
RESID 178 (R): H 8.084 8.084 8.432 -0.348
RESID 179 (L): N 119.216 119.216 117.153 2.063
RESID 179 (L): HA 4.114 4.114 4.379 -0.265
RESID 179 (L): C 178.586 178.586 178.678 -0.092
RESID 179 (L): CA 59.309 59.309 57.502 1.807
RESID 179 (L): CB 43.504 43.504 41.006 2.498
RESID 179 (L): H 8.295 8.295 7.628 0.667
RESID 180 (R): N 119.681 119.681 121.098 -1.417
RESID 180 (R): HA 4.313 4.313 4.049 0.264
RESID 180 (R): C 179.004 179.004 178.615 0.389
RESID 180 (R): CA 57.202 57.202 59.929 -2.727
RESID 180 (R): CB 29.908 29.908 30.008 -0.100
RESID 180 (R): H 8.059 8.059 7.992 0.067
RESID 181 (Q): N 119.641 119.641 118.399 1.242
RESID 181 (Q): HA 4.314 4.314 4.064 0.250
RESID 181 (Q): C 176.876 176.876 178.566 -1.690
RESID 181 (Q): CA 57.057 57.057 59.170 -2.113
RESID 181 (Q): CB 29.829 29.829 28.270 1.559
RESID 181 (Q): H 8.115 8.115 8.727 -0.612
RESID 182 (Y): N 120.503 120.503 121.346 -0.843
RESID 182 (Y): HA 4.142 4.142 4.030 0.112
RESID 182 (Y): C 177.762 177.762 177.173 0.589
RESID 182 (Y): CA 58.316 58.316 61.540 -3.224
RESID 182 (Y): CB 36.915 36.915 38.108 -1.193
RESID 182 (Y): H 8.256 8.256 8.115 0.141
RESID 183 (A): N 123.019 123.019 120.196 2.823
RESID 183 (A): HA 4.159 4.159 3.690 0.469
RESID 183 (A): C 180.513 180.513 179.881 0.632
RESID 183 (A): CA 54.597 54.597 54.913 -0.316
RESID 183 (A): CB 18.309 18.309 18.245 0.064
RESID 183 (A): H 8.209 8.209 7.763 0.446
RESID 184 (E): N 118.406 118.406 117.821 0.585
RESID 184 (E): HA 4.138 4.138 3.990 0.148
RESID 184 (E): C 179.958 179.958 179.083 0.875
RESID 184 (E): CA 58.284 58.284 59.063 -0.779
RESID 184 (E): CB 29.652 29.652 29.620 0.032
RESID 184 (E): H 7.948 7.948 8.398 -0.450
RESID 185 (K): N 119.828 119.828 118.110 1.718
RESID 185 (K): C 178.391 178.391 178.990 -0.599
RESID 185 (K): CA 59.208 59.208 57.648 1.560
RESID 185 (K): H 7.961 7.961 8.012 -0.051
RESID 186 (K): N 119.929 119.929 118.277 1.652
RESID 186 (K): HA 4.158 4.158 4.439 -0.281
RESID 186 (K): C 177.227 177.227 177.976 -0.749
RESID 186 (K): CA 57.408 57.408 56.979 0.429
RESID 186 (K): CB 32.791 32.791 31.372 1.419
RESID 186 (K): H 7.907 7.907 8.080 -0.173
RESID 187 (A): N 122.545 122.545 120.160 2.385
RESID 187 (A): HA 4.270 4.270 4.188 0.082
RESID 187 (A): C 177.861 177.861 178.663 -0.802
RESID 187 (A): CA 52.983 52.983 54.262 -1.279
RESID 187 (A): CB 19.042 19.042 18.977 0.065
RESID 187 (A): H 7.823 7.823 7.485 0.338
RESID 188 (K): N 119.497 119.497 114.681 4.816
RESID 188 (K): HA 4.293 4.293 4.456 -0.163
RESID 188 (K): C 176.410 176.410 176.215 0.195
RESID 188 (K): CA 56.265 56.265 56.346 -0.081
RESID 188 (K): CB 32.916 32.916 34.992 -2.076
RESID 188 (K): H 7.923 7.923 7.923 0.000
RESID 189 (K): N 123.888 123.888 120.606 3.282
RESID 189 (K): HA 4.611 4.611 4.893 -0.282
RESID 189 (K): C 174.445 174.445 174.440 0.005
RESID 189 (K): CA 54.320 54.320 52.995 1.325
RESID 189 (K): CB 32.515 32.515 31.996 0.519
RESID 189 (K): H 8.137 8.137 8.174 -0.037
RESID 190 (P): HA 4.417 4.417 4.421 -0.004
RESID 190 (P): CA 63.184 63.184 62.885 0.299
RESID 190 (P): CB 32.141 32.141 32.246 -0.105
RESID 191 (A): N 125.203 125.203 119.520 5.683
RESID 191 (A): C 176.605 176.605 177.814 -1.209
RESID 191 (A): CA 52.209 52.209 53.527 -1.318
RESID 191 (A): CB 19.198 19.198 18.485 0.713
RESID 191 (A): H 8.365 8.365 8.213 0.152
N HA C CA CB H
RESID 151 (G): -1.805 ----- -0.571 -0.543 ----- -0.416
RESID 152 (S): 2.338 -0.066 0.242 0.274 1.084 0.210
RESID 153 (E): -0.233 0.287 -0.786 -3.310 0.789 -0.119
RESID 154 (D): 5.535 ----- -0.172 -0.979 ----- -0.167
RESID 155 (D): 1.897 0.067 -1.362 -1.454 0.019 0.472
RESID 156 (D): 1.082 0.088 ----- -2.048 -0.674 -0.070
RESID 157 (I): 0.562 -0.010 -1.394 1.151 1.505 0.638
RESID 158 (D): 1.567 ----- 0.220 -0.933 ----- 0.019
RESID 159 (L): -2.232 -0.231 0.952 -0.951 ----- -0.363
RESID 160 (F): -5.889 ----- 0.139 -1.924 -1.279 -0.464
RESID 161 (G): 3.023 ----- -0.440 1.065 ----- -0.509
RESID 162 (S): 0.345 0.216 -0.199 -2.543 0.276 -0.338
RESID 163 (D): 5.112 -0.041 1.271 1.379 -1.327 0.469
RESID 164 (N): 1.538 -0.012 -0.629 -1.135 -1.522 -0.085
RESID 165 (E): 2.731 -0.062 -0.277 -0.370 0.128 -0.430
RESID 166 (E): 0.846 0.016 0.424 -0.384 0.628 0.480
RESID 167 (E): 2.941 -0.102 1.563 2.346 1.449 -0.114
RESID 168 (D): 0.682 0.494 1.044 -4.530 -1.609 0.601
RESID 169 (K): 4.685 0.236 0.304 -0.465 0.500 0.243
RESID 170 (E): 0.646 -0.049 0.749 0.814 -0.140 0.185
RESID 171 (A): 0.674 -0.004 0.796 -0.136 0.156 0.546
RESID 172 (A): 1.195 0.262 1.001 0.094 -0.479 -0.105
RESID 173 (Q): -0.047 0.213 0.072 -0.679 -0.296 -0.085
RESID 174 (L): 2.546 0.277 0.312 -0.547 0.769 -0.539
RESID 175 (R): 0.837 0.214 -0.113 0.039 -0.058 0.375
RESID 176 (E): 0.719 -0.074 -0.532 0.206 0.193 -0.473
RESID 177 (E): -0.032 0.104 -2.638 -0.274 0.451 -0.546
RESID 178 (R): 0.890 0.026 -1.384 -1.066 -0.585 -0.348
RESID 179 (L): 2.063 -0.265 -0.092 1.807 2.498 0.667
RESID 180 (R): -1.417 0.264 0.389 -2.727 -0.100 0.067
RESID 181 (Q): 1.242 0.250 -1.690 -2.113 1.559 -0.612
RESID 182 (Y): -0.843 0.112 0.589 -3.224 -1.193 0.141
RESID 183 (A): 2.823 0.469 0.632 -0.316 0.064 0.446
RESID 184 (E): 0.585 0.148 0.875 -0.779 0.032 -0.450
RESID 185 (K): 1.718 ----- -0.599 1.560 ----- -0.051
RESID 186 (K): 1.652 -0.281 -0.749 0.429 1.419 -0.173
RESID 187 (A): 2.385 0.082 -0.802 -1.279 0.065 0.338
RESID 188 (K): 4.816 -0.163 0.195 -0.081 -2.076 0.000
RESID 189 (K): 3.282 -0.282 0.005 1.325 0.519 -0.037
RESID 190 (P): ----- -0.004 ----- 0.299 -0.105 -----
RESID 191 (A): 5.683 ----- -1.209 -1.318 0.713 0.152
DATA CS_STAT_INFO N RMS: 2.593 ppm Count: 40 Average Difference: -1.404 +/- 2.208 ppm
DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 39 Average Difference: -0.067 +/- 0.191 ppm
DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 39 Average Difference: 0.099 +/- 0.897 ppm
DATA CS_STAT_INFO CA RMS: 1.545 ppm Count: 42 Average Difference: 0.534 +/- 1.468 ppm
DATA CS_STAT_INFO CB RMS: 0.979 ppm Count: 36 Average Difference: -0.102 +/- 0.988 ppm
DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 40 Average Difference: 0.011 +/- 0.377 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.665 -0.159
RESID 150 (P): CA 63.495 63.495 62.558 0.937
RESID 150 (P): CB 32.085 32.085 31.024 1.061
RESID 151 (G): N 110.953 110.953 112.023 -1.070
RESID 151 (G): C 174.395 174.395 174.981 -0.586
RESID 151 (G): CA 45.294 45.294 45.384 -0.090
RESID 151 (G): H 8.740 8.740 8.278 0.462
RESID 152 (S): N 115.917 115.917 114.198 1.719
RESID 152 (S): HA 4.512 4.512 4.652 -0.140
RESID 152 (S): C 175.140 175.140 175.472 -0.332
RESID 152 (S): CA 58.509 58.509 57.706 0.803
RESID 152 (S): CB 63.964 63.964 64.604 -0.640
RESID 152 (S): H 8.274 8.274 8.491 -0.217
RESID 153 (E): N 122.819 122.819 122.809 0.010
RESID 153 (E): HA 4.310 4.310 4.109 0.201
RESID 153 (E): C 176.780 176.780 177.352 -0.572
RESID 153 (E): CA 57.043 57.043 58.682 -1.639
RESID 153 (E): CB 29.799 29.799 29.552 0.247
RESID 153 (E): H 8.733 8.733 8.486 0.247
RESID 154 (D): N 120.440 120.440 118.987 1.453
RESID 154 (D): C 176.200 176.200 177.562 -1.362
RESID 154 (D): CA 54.914 54.914 56.847 -1.933
RESID 154 (D): H 8.262 8.262 8.223 0.039
RESID 155 (D): N 120.336 120.336 116.629 3.707
RESID 155 (D): HA 4.611 4.611 4.342 0.269
RESID 155 (D): C 175.227 175.227 176.964 -1.737
RESID 155 (D): CA 54.277 54.277 56.661 -2.384
RESID 155 (D): CB 41.237 41.237 40.646 0.591
RESID 155 (D): H 8.491 8.491 8.527 -0.036
RESID 156 (D): N 119.926 119.926 117.345 2.581
RESID 156 (D): HA 4.611 4.611 4.489 0.122
RESID 156 (D): CA 54.171 54.171 56.103 -1.932
RESID 156 (D): CB 41.279 41.279 41.368 -0.089
RESID 156 (D): H 7.943 7.943 7.596 0.347
RESID 157 (I): N 119.869 119.869 118.815 1.054
RESID 157 (I): HA 4.172 4.172 4.040 0.132
RESID 157 (I): C 173.385 173.385 176.828 -3.443
RESID 157 (I): CA 60.740 60.740 62.746 -2.006
RESID 157 (I): CB 39.997 39.997 38.178 1.819
RESID 157 (I): H 8.033 8.033 7.417 0.616
RESID 158 (D): N 125.515 125.515 119.827 5.688
RESID 158 (D): C 176.401 176.401 175.240 1.161
RESID 158 (D): CA 52.597 52.597 53.800 -1.203
RESID 158 (D): H 8.427 8.427 7.926 0.501
RESID 159 (L): N 123.019 123.019 124.360 -1.341
RESID 159 (L): HA 4.191 4.191 4.552 -0.361
RESID 159 (L): C 177.583 177.583 176.522 1.061
RESID 159 (L): CA 54.731 54.731 53.971 0.760
RESID 159 (L): H 8.221 8.221 8.460 -0.239
RESID 160 (F): N 112.586 112.586 118.925 -6.339
RESID 160 (F): C 176.549 176.549 176.938 -0.389
RESID 160 (F): CA 57.206 57.206 59.668 -2.462
RESID 160 (F): CB 39.472 39.472 39.355 0.117
RESID 160 (F): H 7.953 7.953 7.854 0.099
RESID 161 (G): N 109.713 109.713 106.590 3.123
RESID 161 (G): C 174.151 174.151 173.999 0.152
RESID 161 (G): CA 45.484 45.484 45.366 0.118
RESID 161 (G): H 7.915 7.915 9.041 -1.126
RESID 162 (S): N 115.991 115.991 120.554 -4.563
RESID 162 (S): HA 4.486 4.486 4.477 0.009
RESID 162 (S): C 174.343 174.343 174.386 -0.043
RESID 162 (S): CA 58.326 58.326 60.102 -1.776
RESID 162 (S): CB 64.088 64.088 63.845 0.243
RESID 162 (S): H 8.405 8.405 8.402 0.003
RESID 163 (D): N 122.774 122.774 118.006 4.768
RESID 163 (D): HA 4.668 4.668 4.734 -0.066
RESID 163 (D): C 175.908 175.908 176.330 -0.422
RESID 163 (D): CA 54.548 54.548 54.187 0.361
RESID 163 (D): CB 41.338 41.338 43.460 -2.122
RESID 163 (D): H 8.553 8.553 8.321 0.232
RESID 164 (N): N 119.046 119.046 116.736 2.310
RESID 164 (N): HA 4.738 4.738 4.290 0.448
RESID 164 (N): C 175.009 175.009 174.682 0.327
RESID 164 (N): CA 52.947 52.947 56.301 -3.354
RESID 164 (N): CB 39.270 39.270 37.294 1.976
RESID 164 (N): H 8.488 8.488 9.212 -0.724
RESID 165 (E): N 121.807 121.807 118.072 3.735
RESID 165 (E): HA 4.165 4.165 4.173 -0.008
RESID 165 (E): C 177.925 177.925 177.885 0.040
RESID 165 (E): CA 58.273 58.273 58.744 -0.471
RESID 165 (E): CB 29.978 29.978 29.525 0.453
RESID 165 (E): H 8.581 8.581 8.618 -0.037
RESID 166 (E): N 120.611 120.611 120.224 0.387
RESID 166 (E): HA 4.171 4.171 4.165 0.006
RESID 166 (E): C 178.201 178.201 178.423 -0.222
RESID 166 (E): CA 57.975 57.975 58.419 -0.444
RESID 166 (E): CB 29.748 29.748 28.672 1.076
RESID 166 (E): H 8.365 8.365 8.453 -0.088
RESID 167 (E): N 121.500 121.500 118.796 2.704
RESID 167 (E): HA 4.141 4.141 4.253 -0.112
RESID 167 (E): C 178.386 178.386 177.216 1.170
RESID 167 (E): CA 57.936 57.936 55.564 2.372
RESID 167 (E): CB 30.221 30.221 28.392 1.829
RESID 167 (E): H 8.234 8.234 8.663 -0.429
RESID 168 (D): N 121.767 121.767 120.532 1.235
RESID 168 (D): HA 4.738 4.738 4.251 0.487
RESID 168 (D): C 178.485 178.485 177.590 0.895
RESID 168 (D): CA 52.812 52.812 57.498 -4.686
RESID 168 (D): CB 39.394 39.394 41.104 -1.710
RESID 168 (D): H 8.371 8.371 7.536 0.835
RESID 169 (K): N 123.006 123.006 118.263 4.743
RESID 169 (K): HA 4.138 4.138 3.891 0.247
RESID 169 (K): C 179.273 179.273 178.984 0.289
RESID 169 (K): CA 58.977 58.977 59.435 -0.459
RESID 169 (K): CB 32.306 32.306 31.850 0.456
RESID 169 (K): H 8.264 8.264 7.780 0.484
RESID 170 (E): N 120.238 120.238 119.510 0.728
RESID 170 (E): HA 4.133 4.133 4.219 -0.086
RESID 170 (E): C 179.453 179.453 178.839 0.614
RESID 170 (E): CA 58.929 58.929 57.821 1.108
RESID 170 (E): CB 29.591 29.591 29.575 0.016
RESID 170 (E): H 8.204 8.204 7.926 0.278
RESID 171 (A): N 123.522 123.522 123.017 0.505
RESID 171 (A): HA 4.084 4.084 4.068 0.016
RESID 171 (A): C 180.263 180.263 179.435 0.828
RESID 171 (A): CA 54.993 54.993 55.143 -0.150
RESID 171 (A): CB 18.331 18.331 18.164 0.167
RESID 171 (A): H 8.279 8.279 7.976 0.303
RESID 172 (A): N 121.911 121.911 120.622 1.289
RESID 172 (A): HA 4.198 4.198 4.022 0.176
RESID 172 (A): C 180.467 180.467 179.717 0.750
RESID 172 (A): CA 54.958 54.958 54.773 0.185
RESID 172 (A): CB 18.168 18.168 18.282 -0.115
RESID 172 (A): H 8.143 8.143 8.234 -0.091
RESID 173 (Q): N 118.931 118.931 118.829 0.102
RESID 173 (Q): HA 4.132 4.132 3.932 0.200
RESID 173 (Q): C 178.657 178.657 178.689 -0.032
RESID 173 (Q): CA 58.500 58.500 59.341 -0.841
RESID 173 (Q): CB 28.348 28.348 28.722 -0.374
RESID 173 (Q): H 8.065 8.065 8.219 -0.154
RESID 174 (L): N 121.250 121.250 118.493 2.757
RESID 174 (L): HA 4.175 4.175 3.955 0.220
RESID 174 (L): C 179.040 179.040 178.828 0.212
RESID 174 (L): CA 57.550 57.550 57.949 -0.399
RESID 174 (L): CB 42.125 42.125 41.426 0.699
RESID 174 (L): H 7.902 7.902 8.280 -0.378
RESID 175 (R): N 120.509 120.509 119.581 0.928
RESID 175 (R): HA 4.058 4.058 3.877 0.181
RESID 175 (R): C 178.197 178.197 178.168 0.029
RESID 175 (R): CA 59.700 59.700 59.650 0.050
RESID 175 (R): CB 29.972 29.972 30.070 -0.098
RESID 175 (R): H 8.056 8.056 7.620 0.436
RESID 176 (E): N 118.494 118.494 118.589 -0.095
RESID 176 (E): HA 4.062 4.062 4.070 -0.008
RESID 176 (E): C 178.719 178.719 179.162 -0.443
RESID 176 (E): CA 59.258 59.258 59.340 -0.082
RESID 176 (E): CB 29.422 29.422 29.085 0.337
RESID 176 (E): H 8.006 8.006 8.623 -0.617
RESID 177 (E): N 120.601 120.601 119.591 1.010
RESID 177 (E): HA 4.156 4.156 3.986 0.170
RESID 177 (E): C 176.261 176.261 179.040 -2.779
RESID 177 (E): CA 59.036 59.036 59.210 -0.174
RESID 177 (E): CB 30.149 30.149 29.468 0.681
RESID 177 (E): H 8.096 8.096 8.587 -0.491
RESID 178 (R): N 119.651 119.651 119.326 0.325
RESID 178 (R): HA 4.144 4.144 4.141 0.003
RESID 178 (R): C 177.636 177.636 179.081 -1.445
RESID 178 (R): CA 58.541 58.541 59.404 -0.863
RESID 178 (R): CB 29.694 29.694 30.398 -0.704
RESID 178 (R): H 8.084 8.084 7.785 0.299
RESID 179 (L): N 119.216 119.216 118.534 0.682
RESID 179 (L): HA 4.114 4.114 4.310 -0.196
RESID 179 (L): C 178.586 178.586 178.709 -0.123
RESID 179 (L): CA 59.309 59.309 57.906 1.403
RESID 179 (L): CB 43.504 43.504 41.077 2.428
RESID 179 (L): H 8.295 8.295 8.130 0.165
RESID 180 (R): N 119.681 119.681 120.314 -0.633
RESID 180 (R): HA 4.313 4.313 3.952 0.361
RESID 180 (R): C 179.004 179.004 178.486 0.518
RESID 180 (R): CA 57.202 57.202 59.649 -2.447
RESID 180 (R): CB 29.908 29.908 29.810 0.098
RESID 180 (R): H 8.059 8.059 8.644 -0.585
RESID 181 (Q): N 119.641 119.641 118.276 1.365
RESID 181 (Q): HA 4.314 4.314 4.038 0.276
RESID 181 (Q): C 176.876 176.876 178.682 -1.806
RESID 181 (Q): CA 57.057 57.057 58.783 -1.726
RESID 181 (Q): CB 29.829 29.829 28.884 0.945
RESID 181 (Q): H 8.115 8.115 7.690 0.425
RESID 182 (Y): N 120.503 120.503 120.672 -0.169
RESID 182 (Y): HA 4.142 4.142 4.094 0.048
RESID 182 (Y): C 177.762 177.762 177.411 0.351
RESID 182 (Y): CA 58.316 58.316 60.979 -2.663
RESID 182 (Y): CB 36.915 36.915 38.472 -1.557
RESID 182 (Y): H 8.256 8.256 7.977 0.279
RESID 183 (A): N 123.019 123.019 121.090 1.929
RESID 183 (A): HA 4.159 4.159 3.822 0.337
RESID 183 (A): C 180.513 180.513 179.749 0.764
RESID 183 (A): CA 54.597 54.597 54.823 -0.226
RESID 183 (A): CB 18.309 18.309 18.476 -0.167
RESID 183 (A): H 8.209 8.209 8.547 -0.338
RESID 184 (E): N 118.406 118.406 117.187 1.219
RESID 184 (E): HA 4.138 4.138 4.051 0.087
RESID 184 (E): C 179.958 179.958 178.839 1.119
RESID 184 (E): CA 58.284 58.284 58.934 -0.650
RESID 184 (E): CB 29.652 29.652 29.709 -0.057
RESID 184 (E): H 7.948 7.948 8.245 -0.297
RESID 185 (K): N 119.828 119.828 117.581 2.247
RESID 185 (K): C 178.391 178.391 179.091 -0.700
RESID 185 (K): CA 59.208 59.208 57.677 1.531
RESID 185 (K): H 7.961 7.961 7.643 0.318
RESID 186 (K): N 119.929 119.929 118.775 1.154
RESID 186 (K): HA 4.158 4.158 4.187 -0.029
RESID 186 (K): C 177.227 177.227 178.359 -1.132
RESID 186 (K): CA 57.408 57.408 57.508 -0.100
RESID 186 (K): CB 32.791 32.791 31.436 1.355
RESID 186 (K): H 7.907 7.907 7.598 0.309
RESID 187 (A): N 122.545 122.545 120.337 2.208
RESID 187 (A): HA 4.270 4.270 4.260 0.010
RESID 187 (A): C 177.861 177.861 177.813 0.048
RESID 187 (A): CA 52.983 52.983 53.993 -1.010
RESID 187 (A): CB 19.042 19.042 18.462 0.580
RESID 187 (A): H 7.823 7.823 7.454 0.369
RESID 188 (K): N 119.497 119.497 116.717 2.780
RESID 188 (K): HA 4.293 4.293 4.398 -0.105
RESID 188 (K): C 176.410 176.410 175.547 0.863
RESID 188 (K): CA 56.265 56.265 55.784 0.481
RESID 188 (K): CB 32.916 32.916 33.117 -0.201
RESID 188 (K): H 7.923 7.923 7.592 0.331
RESID 189 (K): N 123.888 123.888 120.006 3.882
RESID 189 (K): HA 4.611 4.611 4.752 -0.141
RESID 189 (K): C 174.445 174.445 173.816 0.629
RESID 189 (K): CA 54.320 54.320 53.140 1.180
RESID 189 (K): CB 32.515 32.515 32.964 -0.449
RESID 189 (K): H 8.137 8.137 7.166 0.971
RESID 190 (P): HA 4.417 4.417 4.462 -0.045
RESID 190 (P): CA 63.184 63.184 62.680 0.504
RESID 190 (P): CB 32.141 32.141 32.334 -0.193
RESID 191 (A): N 125.203 125.203 124.167 1.036
RESID 191 (A): C 176.605 176.605 177.705 -1.100
RESID 191 (A): CA 52.209 52.209 52.156 0.053
RESID 191 (A): CB 19.198 19.198 19.221 -0.024
RESID 191 (A): H 8.365 8.365 8.036 0.329
N HA C CA CB H
RESID 151 (G): -1.070 ----- -0.586 -0.090 ----- 0.462
RESID 152 (S): 1.719 -0.140 -0.332 0.803 -0.640 -0.217
RESID 153 (E): 0.010 0.201 -0.572 -1.639 0.247 0.247
RESID 154 (D): 1.453 ----- -1.362 -1.933 ----- 0.039
RESID 155 (D): 3.707 0.269 -1.737 -2.384 0.591 -0.036
RESID 156 (D): 2.581 0.122 ----- -1.932 -0.089 0.347
RESID 157 (I): 1.054 0.132 -3.443 -2.006 1.819 0.616
RESID 158 (D): 5.688 ----- 1.161 -1.203 ----- 0.501
RESID 159 (L): -1.341 -0.361 1.061 0.760 ----- -0.239
RESID 160 (F): -6.339 ----- -0.389 -2.462 0.117 0.099
RESID 161 (G): 3.123 ----- 0.152 0.118 ----- -1.126
RESID 162 (S): -4.563 0.009 -0.043 -1.776 0.243 0.003
RESID 163 (D): 4.768 -0.066 -0.422 0.361 -2.122 0.232
RESID 164 (N): 2.310 0.448 0.327 -3.354 1.976 -0.724
RESID 165 (E): 3.735 -0.008 0.040 -0.471 0.453 -0.037
RESID 166 (E): 0.387 0.006 -0.222 -0.444 1.076 -0.088
RESID 167 (E): 2.704 -0.112 1.170 2.372 1.829 -0.429
RESID 168 (D): 1.235 0.487 0.895 -4.686 -1.710 0.835
RESID 169 (K): 4.743 0.247 0.289 -0.459 0.456 0.484
RESID 170 (E): 0.728 -0.086 0.614 1.108 0.016 0.278
RESID 171 (A): 0.505 0.016 0.828 -0.150 0.167 0.303
RESID 172 (A): 1.289 0.176 0.750 0.185 -0.115 -0.091
RESID 173 (Q): 0.102 0.200 -0.032 -0.841 -0.374 -0.154
RESID 174 (L): 2.757 0.220 0.212 -0.399 0.699 -0.378
RESID 175 (R): 0.928 0.181 0.029 0.050 -0.098 0.436
RESID 176 (E): -0.095 -0.008 -0.443 -0.082 0.337 -0.617
RESID 177 (E): 1.010 0.170 -2.779 -0.174 0.681 -0.491
RESID 178 (R): 0.325 0.003 -1.445 -0.863 -0.704 0.299
RESID 179 (L): 0.682 -0.196 -0.123 1.403 2.428 0.165
RESID 180 (R): -0.633 0.361 0.518 -2.447 0.098 -0.585
RESID 181 (Q): 1.365 0.276 -1.806 -1.726 0.945 0.425
RESID 182 (Y): -0.169 0.048 0.351 -2.663 -1.557 0.279
RESID 183 (A): 1.929 0.337 0.764 -0.226 -0.167 -0.338
RESID 184 (E): 1.219 0.087 1.119 -0.650 -0.057 -0.297
RESID 185 (K): 2.247 ----- -0.700 1.531 ----- 0.318
RESID 186 (K): 1.154 -0.029 -1.132 -0.100 1.355 0.309
RESID 187 (A): 2.208 0.010 0.048 -1.010 0.580 0.369
RESID 188 (K): 2.780 -0.105 0.863 0.481 -0.201 0.331
RESID 189 (K): 3.882 -0.141 0.629 1.180 -0.449 0.971
RESID 190 (P): ----- -0.045 ----- 0.504 -0.193 -----
RESID 191 (A): 1.036 ----- -1.100 0.053 -0.024 0.329
DATA CS_STAT_INFO N RMS: 2.556 ppm Count: 40 Average Difference: -1.279 +/- 2.241 ppm
DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 39 Average Difference: -0.064 +/- 0.188 ppm
DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 39 Average Difference: 0.176 +/- 1.062 ppm
DATA CS_STAT_INFO CA RMS: 1.535 ppm Count: 42 Average Difference: 0.579 +/- 1.439 ppm
DATA CS_STAT_INFO CB RMS: 0.987 ppm Count: 36 Average Difference: -0.241 +/- 0.970 ppm
DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 40 Average Difference: -0.071 +/- 0.438 ppm
############################################################################
For conformer 19:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.506 0.000
RESID 150 (P): CA 63.495 63.495 62.675 0.820
RESID 150 (P): CB 32.085 32.085 32.469 -0.384
RESID 151 (G): N 110.953 110.953 107.518 3.435
RESID 151 (G): C 174.395 174.395 176.527 -2.132
RESID 151 (G): CA 45.294 45.294 46.483 -1.189
RESID 151 (G): H 8.740 8.740 8.449 0.291
RESID 152 (S): N 115.917 115.917 121.015 -5.098
RESID 152 (S): HA 4.512 4.512 4.360 0.152
RESID 152 (S): C 175.140 175.140 175.274 -0.134
RESID 152 (S): CA 58.509 58.509 59.463 -0.954
RESID 152 (S): CB 63.964 63.964 63.032 0.932
RESID 152 (S): H 8.274 8.274 8.388 -0.114
RESID 153 (E): N 122.819 122.819 119.618 3.201
RESID 153 (E): HA 4.310 4.310 4.385 -0.075
RESID 153 (E): C 176.780 176.780 176.636 0.144
RESID 153 (E): CA 57.043 57.043 57.108 -0.065
RESID 153 (E): CB 29.799 29.799 29.715 0.084
RESID 153 (E): H 8.733 8.733 7.809 0.924
RESID 154 (D): N 120.440 120.440 120.110 0.330
RESID 154 (D): C 176.200 176.200 177.183 -0.983
RESID 154 (D): CA 54.914 54.914 56.578 -1.663
RESID 154 (D): H 8.262 8.262 7.603 0.659
RESID 155 (D): N 120.336 120.336 117.624 2.712
RESID 155 (D): HA 4.611 4.611 4.632 -0.021
RESID 155 (D): C 175.227 175.227 176.152 -0.925
RESID 155 (D): CA 54.277 54.277 55.075 -0.798
RESID 155 (D): CB 41.237 41.237 41.847 -0.610
RESID 155 (D): H 8.491 8.491 8.382 0.109
RESID 156 (D): N 119.926 119.926 115.459 4.467
RESID 156 (D): HA 4.611 4.611 4.737 -0.126
RESID 156 (D): CA 54.171 54.171 52.293 1.878
RESID 156 (D): CB 41.279 41.279 43.751 -2.472
RESID 156 (D): H 7.943 7.943 7.580 0.363
RESID 157 (I): N 119.869 119.869 117.464 2.405
RESID 157 (I): HA 4.172 4.172 4.185 -0.013
RESID 157 (I): C 173.385 173.385 174.961 -1.576
RESID 157 (I): CA 60.740 60.740 61.669 -0.929
RESID 157 (I): CB 39.997 39.997 40.052 -0.055
RESID 157 (I): H 8.033 8.033 8.209 -0.176
RESID 158 (D): N 125.515 125.515 122.481 3.034
RESID 158 (D): C 176.401 176.401 175.358 1.043
RESID 158 (D): CA 52.597 52.597 54.017 -1.420
RESID 158 (D): H 8.427 8.427 8.193 0.234
RESID 159 (L): N 123.019 123.019 124.100 -1.081
RESID 159 (L): HA 4.191 4.191 4.257 -0.066
RESID 159 (L): C 177.583 177.583 176.444 1.139
RESID 159 (L): CA 54.731 54.731 56.423 -1.692
RESID 159 (L): H 8.221 8.221 8.402 -0.181
RESID 160 (F): N 112.586 112.586 117.511 -4.925
RESID 160 (F): C 176.549 176.549 175.806 0.743
RESID 160 (F): CA 57.206 57.206 57.946 -0.740
RESID 160 (F): CB 39.472 39.472 40.220 -0.748
RESID 160 (F): H 7.953 7.953 8.019 -0.066
RESID 161 (G): N 109.713 109.713 108.341 1.372
RESID 161 (G): C 174.151 174.151 173.970 0.181
RESID 161 (G): CA 45.484 45.484 44.482 1.002
RESID 161 (G): H 7.915 7.915 7.716 0.199
RESID 162 (S): N 115.991 115.991 119.729 -3.738
RESID 162 (S): HA 4.486 4.486 4.529 -0.043
RESID 162 (S): C 174.343 174.343 174.436 -0.093
RESID 162 (S): CA 58.326 58.326 58.397 -0.071
RESID 162 (S): CB 64.088 64.088 63.178 0.910
RESID 162 (S): H 8.405 8.405 8.621 -0.216
RESID 163 (D): N 122.774 122.774 126.293 -3.519
RESID 163 (D): HA 4.668 4.668 4.179 0.489
RESID 163 (D): C 175.908 175.908 176.462 -0.554
RESID 163 (D): CA 54.548 54.548 57.139 -2.591
RESID 163 (D): CB 41.338 41.338 40.279 1.058
RESID 163 (D): H 8.553 8.553 8.721 -0.168
RESID 164 (N): N 119.046 119.046 114.144 4.902
RESID 164 (N): HA 4.738 4.738 4.389 0.349
RESID 164 (N): C 175.009 175.009 175.009 0.000
RESID 164 (N): CA 52.947 52.947 55.772 -2.825
RESID 164 (N): CB 39.270 39.270 37.491 1.779
RESID 164 (N): H 8.488 8.488 8.550 -0.062
RESID 165 (E): N 121.807 121.807 118.454 3.353
RESID 165 (E): HA 4.165 4.165 4.212 -0.047
RESID 165 (E): C 177.925 177.925 178.595 -0.670
RESID 165 (E): CA 58.273 58.273 58.561 -0.288
RESID 165 (E): CB 29.978 29.978 29.659 0.319
RESID 165 (E): H 8.581 8.581 8.043 0.538
RESID 166 (E): N 120.611 120.611 120.715 -0.104
RESID 166 (E): HA 4.171 4.171 4.060 0.111
RESID 166 (E): C 178.201 178.201 178.233 -0.032
RESID 166 (E): CA 57.975 57.975 58.779 -0.804
RESID 166 (E): CB 29.748 29.748 28.935 0.813
RESID 166 (E): H 8.365 8.365 8.585 -0.220
RESID 167 (E): N 121.500 121.500 119.375 2.125
RESID 167 (E): HA 4.141 4.141 4.231 -0.090
RESID 167 (E): C 178.386 178.386 176.497 1.889
RESID 167 (E): CA 57.936 57.936 55.256 2.680
RESID 167 (E): CB 30.221 30.221 28.903 1.318
RESID 167 (E): H 8.234 8.234 8.273 -0.039
RESID 168 (D): N 121.767 121.767 121.262 0.505
RESID 168 (D): HA 4.738 4.738 4.249 0.489
RESID 168 (D): C 178.485 178.485 177.471 1.014
RESID 168 (D): CA 52.812 52.812 57.493 -4.681
RESID 168 (D): CB 39.394 39.394 40.962 -1.568
RESID 168 (D): H 8.371 8.371 7.771 0.600
RESID 169 (K): N 123.006 123.006 118.560 4.446
RESID 169 (K): HA 4.138 4.138 3.922 0.216
RESID 169 (K): C 179.273 179.273 178.876 0.397
RESID 169 (K): CA 58.977 58.977 59.593 -0.616
RESID 169 (K): CB 32.306 32.306 31.754 0.552
RESID 169 (K): H 8.264 8.264 8.127 0.137
RESID 170 (E): N 120.238 120.238 119.684 0.554
RESID 170 (E): HA 4.133 4.133 4.170 -0.037
RESID 170 (E): C 179.453 179.453 178.892 0.561
RESID 170 (E): CA 58.929 58.929 58.344 0.585
RESID 170 (E): CB 29.591 29.591 29.635 -0.044
RESID 170 (E): H 8.204 8.204 7.876 0.328
RESID 171 (A): N 123.522 123.522 123.169 0.353
RESID 171 (A): HA 4.084 4.084 3.971 0.113
RESID 171 (A): C 180.263 180.263 179.195 1.068
RESID 171 (A): CA 54.993 54.993 55.267 -0.274
RESID 171 (A): CB 18.331 18.331 18.321 0.010
RESID 171 (A): H 8.279 8.279 8.291 -0.012
RESID 172 (A): N 121.911 121.911 120.347 1.564
RESID 172 (A): HA 4.198 4.198 4.051 0.147
RESID 172 (A): C 180.467 180.467 179.733 0.734
RESID 172 (A): CA 54.958 54.958 54.653 0.305
RESID 172 (A): CB 18.168 18.168 18.356 -0.188
RESID 172 (A): H 8.143 8.143 8.181 -0.038
RESID 173 (Q): N 118.931 118.931 118.722 0.209
RESID 173 (Q): HA 4.132 4.132 3.930 0.202
RESID 173 (Q): C 178.657 178.657 178.557 0.100
RESID 173 (Q): CA 58.500 58.500 59.181 -0.681
RESID 173 (Q): CB 28.348 28.348 28.641 -0.293
RESID 173 (Q): H 8.065 8.065 8.128 -0.063
RESID 174 (L): N 121.250 121.250 119.106 2.144
RESID 174 (L): HA 4.175 4.175 3.901 0.274
RESID 174 (L): C 179.040 179.040 178.655 0.385
RESID 174 (L): CA 57.550 57.550 57.736 -0.186
RESID 174 (L): CB 42.125 42.125 41.307 0.818
RESID 174 (L): H 7.902 7.902 8.210 -0.308
RESID 175 (R): N 120.509 120.509 119.662 0.847
RESID 175 (R): HA 4.058 4.058 3.824 0.234
RESID 175 (R): C 178.197 178.197 178.245 -0.048
RESID 175 (R): CA 59.700 59.700 59.679 0.021
RESID 175 (R): CB 29.972 29.972 29.963 0.009
RESID 175 (R): H 8.056 8.056 7.713 0.343
RESID 176 (E): N 118.494 118.494 118.011 0.483
RESID 176 (E): HA 4.062 4.062 4.095 -0.033
RESID 176 (E): C 178.719 178.719 179.113 -0.394
RESID 176 (E): CA 59.258 59.258 59.213 0.045
RESID 176 (E): CB 29.422 29.422 29.135 0.287
RESID 176 (E): H 8.006 8.006 8.510 -0.504
RESID 177 (E): N 120.601 120.601 120.583 0.018
RESID 177 (E): HA 4.156 4.156 4.060 0.096
RESID 177 (E): C 176.261 176.261 179.312 -3.051
RESID 177 (E): CA 59.036 59.036 59.329 -0.293
RESID 177 (E): CB 30.149 30.149 29.445 0.704
RESID 177 (E): H 8.096 8.096 8.614 -0.518
RESID 178 (R): N 119.651 119.651 118.978 0.673
RESID 178 (R): HA 4.144 4.144 4.131 0.013
RESID 178 (R): C 177.636 177.636 179.096 -1.460
RESID 178 (R): CA 58.541 58.541 59.399 -0.858
RESID 178 (R): CB 29.694 29.694 30.269 -0.575
RESID 178 (R): H 8.084 8.084 8.471 -0.387
RESID 179 (L): N 119.216 119.216 118.557 0.659
RESID 179 (L): HA 4.114 4.114 4.208 -0.094
RESID 179 (L): C 178.586 178.586 178.376 0.210
RESID 179 (L): CA 59.309 59.309 57.996 1.313
RESID 179 (L): CB 43.504 43.504 40.982 2.522
RESID 179 (L): H 8.295 8.295 7.942 0.353
RESID 180 (R): N 119.681 119.681 120.598 -0.917
RESID 180 (R): HA 4.313 4.313 3.943 0.370
RESID 180 (R): C 179.004 179.004 178.345 0.659
RESID 180 (R): CA 57.202 57.202 60.057 -2.855
RESID 180 (R): CB 29.908 29.908 30.085 -0.177
RESID 180 (R): H 8.059 8.059 8.624 -0.565
RESID 181 (Q): N 119.641 119.641 118.028 1.613
RESID 181 (Q): HA 4.314 4.314 3.990 0.324
RESID 181 (Q): C 176.876 176.876 178.639 -1.763
RESID 181 (Q): CA 57.057 57.057 58.929 -1.872
RESID 181 (Q): CB 29.829 29.829 28.667 1.162
RESID 181 (Q): H 8.115 8.115 8.110 0.005
RESID 182 (Y): N 120.503 120.503 121.139 -0.636
RESID 182 (Y): HA 4.142 4.142 3.982 0.160
RESID 182 (Y): C 177.762 177.762 177.084 0.678
RESID 182 (Y): CA 58.316 58.316 61.543 -3.227
RESID 182 (Y): CB 36.915 36.915 38.376 -1.460
RESID 182 (Y): H 8.256 8.256 8.328 -0.072
RESID 183 (A): N 123.019 123.019 120.399 2.620
RESID 183 (A): HA 4.159 4.159 3.930 0.229
RESID 183 (A): C 180.513 180.513 179.823 0.690
RESID 183 (A): CA 54.597 54.597 55.168 -0.571
RESID 183 (A): CB 18.309 18.309 18.324 -0.015
RESID 183 (A): H 8.209 8.209 8.367 -0.158
RESID 184 (E): N 118.406 118.406 117.968 0.438
RESID 184 (E): HA 4.138 4.138 3.998 0.140
RESID 184 (E): C 179.958 179.958 179.112 0.846
RESID 184 (E): CA 58.284 58.284 59.344 -1.060
RESID 184 (E): CB 29.652 29.652 29.637 0.015
RESID 184 (E): H 7.948 7.948 8.605 -0.657
RESID 185 (K): N 119.828 119.828 119.830 -0.002
RESID 185 (K): C 178.391 178.391 178.080 0.311
RESID 185 (K): CA 59.208 59.208 59.012 0.196
RESID 185 (K): H 7.961 7.961 8.168 -0.207
RESID 186 (K): N 119.929 119.929 117.503 2.426
RESID 186 (K): HA 4.158 4.158 4.139 0.019
RESID 186 (K): C 177.227 177.227 178.502 -1.275
RESID 186 (K): CA 57.408 57.408 57.858 -0.449
RESID 186 (K): CB 32.791 32.791 32.005 0.786
RESID 186 (K): H 7.907 7.907 7.383 0.524
RESID 187 (A): N 122.545 122.545 121.747 0.798
RESID 187 (A): HA 4.270 4.270 4.276 -0.006
RESID 187 (A): C 177.861 177.861 178.460 -0.599
RESID 187 (A): CA 52.983 52.983 53.953 -0.970
RESID 187 (A): CB 19.042 19.042 19.163 -0.121
RESID 187 (A): H 7.823 7.823 8.005 -0.182
RESID 188 (K): N 119.497 119.497 120.243 -0.746
RESID 188 (K): HA 4.293 4.293 4.588 -0.295
RESID 188 (K): C 176.410 176.410 174.757 1.653
RESID 188 (K): CA 56.265 56.265 54.981 1.284
RESID 188 (K): CB 32.916 32.916 31.689 1.226
RESID 188 (K): H 7.923 7.923 7.988 -0.065
RESID 189 (K): N 123.888 123.888 121.891 1.997
RESID 189 (K): HA 4.611 4.611 4.832 -0.221
RESID 189 (K): C 174.445 174.445 174.374 0.071
RESID 189 (K): CA 54.320 54.320 53.551 0.769
RESID 189 (K): CB 32.515 32.515 31.608 0.907
RESID 189 (K): H 8.137 8.137 7.755 0.382
RESID 190 (P): HA 4.417 4.417 4.283 0.134
RESID 190 (P): CA 63.184 63.184 63.193 -0.009
RESID 190 (P): CB 32.141 32.141 32.011 0.130
RESID 191 (A): N 125.203 125.203 127.370 -2.167
RESID 191 (A): C 176.605 176.605 176.903 -0.298
RESID 191 (A): CA 52.209 52.209 51.889 0.320
RESID 191 (A): CB 19.198 19.198 18.782 0.416
RESID 191 (A): H 8.365 8.365 8.345 0.020
N HA C CA CB H
RESID 151 (G): 3.435 ----- -2.132 -1.189 ----- 0.291
RESID 152 (S): -5.098 0.152 -0.134 -0.954 0.932 -0.114
RESID 153 (E): 3.201 -0.075 0.144 -0.065 0.084 0.924
RESID 154 (D): 0.330 ----- -0.983 -1.663 ----- 0.659
RESID 155 (D): 2.712 -0.021 -0.925 -0.798 -0.610 0.109
RESID 156 (D): 4.467 -0.126 ----- 1.878 -2.472 0.363
RESID 157 (I): 2.405 -0.013 -1.576 -0.929 -0.055 -0.176
RESID 158 (D): 3.034 ----- 1.043 -1.420 ----- 0.234
RESID 159 (L): -1.081 -0.066 1.139 -1.692 ----- -0.181
RESID 160 (F): -4.925 ----- 0.743 -0.740 -0.748 -0.066
RESID 161 (G): 1.372 ----- 0.181 1.002 ----- 0.199
RESID 162 (S): -3.738 -0.043 -0.093 -0.071 0.910 -0.216
RESID 163 (D): -3.519 0.489 -0.554 -2.591 1.058 -0.168
RESID 164 (N): 4.902 0.349 0.000 -2.825 1.779 -0.062
RESID 165 (E): 3.353 -0.047 -0.670 -0.288 0.319 0.538
RESID 166 (E): -0.104 0.111 -0.032 -0.804 0.813 -0.220
RESID 167 (E): 2.125 -0.090 1.889 2.680 1.318 -0.039
RESID 168 (D): 0.505 0.489 1.014 -4.681 -1.568 0.600
RESID 169 (K): 4.446 0.216 0.397 -0.616 0.552 0.137
RESID 170 (E): 0.554 -0.037 0.561 0.585 -0.044 0.328
RESID 171 (A): 0.353 0.113 1.068 -0.274 0.010 -0.012
RESID 172 (A): 1.564 0.147 0.734 0.305 -0.188 -0.038
RESID 173 (Q): 0.209 0.202 0.100 -0.681 -0.293 -0.063
RESID 174 (L): 2.144 0.274 0.385 -0.186 0.818 -0.308
RESID 175 (R): 0.847 0.234 -0.048 0.021 0.009 0.343
RESID 176 (E): 0.483 -0.033 -0.394 0.045 0.287 -0.504
RESID 177 (E): 0.018 0.096 -3.051 -0.293 0.704 -0.518
RESID 178 (R): 0.673 0.013 -1.460 -0.858 -0.575 -0.387
RESID 179 (L): 0.659 -0.094 0.210 1.313 2.522 0.353
RESID 180 (R): -0.917 0.370 0.659 -2.855 -0.177 -0.565
RESID 181 (Q): 1.613 0.324 -1.763 -1.872 1.162 0.005
RESID 182 (Y): -0.636 0.160 0.678 -3.227 -1.460 -0.072
RESID 183 (A): 2.620 0.229 0.690 -0.571 -0.015 -0.158
RESID 184 (E): 0.438 0.140 0.846 -1.060 0.015 -0.657
RESID 185 (K): -0.002 ----- 0.311 0.196 ----- -0.207
RESID 186 (K): 2.426 0.019 -1.275 -0.449 0.786 0.524
RESID 187 (A): 0.798 -0.006 -0.599 -0.970 -0.121 -0.182
RESID 188 (K): -0.746 -0.295 1.653 1.284 1.226 -0.065
RESID 189 (K): 1.997 -0.221 0.071 0.769 0.907 0.382
RESID 190 (P): ----- 0.134 ----- -0.009 0.130 -----
RESID 191 (A): -2.167 ----- -0.298 0.320 0.416 0.020
DATA CS_STAT_INFO N RMS: 2.449 ppm Count: 40 Average Difference: -0.769 +/- 2.355 ppm
DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 39 Average Difference: -0.116 +/- 0.197 ppm
DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 39 Average Difference: 0.038 +/- 1.041 ppm
DATA CS_STAT_INFO CA RMS: 1.486 ppm Count: 42 Average Difference: 0.557 +/- 1.394 ppm
DATA CS_STAT_INFO CB RMS: 0.960 ppm Count: 36 Average Difference: -0.224 +/- 0.947 ppm
DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 40 Average Difference: -0.026 +/- 0.353 ppm
############################################################################
For conformer 20:
Atom Original Corrected SPARTA Difference
RESID 150 (P): HA 4.506 4.506 4.238 0.268
RESID 150 (P): CA 63.495 63.495 63.093 0.402
RESID 150 (P): CB 32.085 32.085 32.249 -0.164
RESID 151 (G): N 110.953 110.953 106.903 4.050
RESID 151 (G): C 174.395 174.395 175.646 -1.251
RESID 151 (G): CA 45.294 45.294 46.219 -0.925
RESID 151 (G): H 8.740 8.740 8.303 0.437
RESID 152 (S): N 115.917 115.917 119.538 -3.621
RESID 152 (S): HA 4.512 4.512 4.679 -0.167
RESID 152 (S): C 175.140 175.140 175.419 -0.279
RESID 152 (S): CA 58.509 58.509 57.325 1.184
RESID 152 (S): CB 63.964 63.964 63.650 0.314
RESID 152 (S): H 8.274 8.274 8.206 0.068
RESID 153 (E): N 122.819 122.819 122.487 0.332
RESID 153 (E): HA 4.310 4.310 3.907 0.403
RESID 153 (E): C 176.780 176.780 178.304 -1.524
RESID 153 (E): CA 57.043 57.043 59.797 -2.755
RESID 153 (E): CB 29.799 29.799 29.611 0.188
RESID 153 (E): H 8.733 8.733 7.726 1.007
RESID 154 (D): N 120.440 120.440 118.366 2.074
RESID 154 (D): C 176.200 176.200 177.115 -0.915
RESID 154 (D): CA 54.914 54.914 56.437 -1.523
RESID 154 (D): H 8.262 8.262 8.351 -0.089
RESID 155 (D): N 120.336 120.336 117.410 2.926
RESID 155 (D): HA 4.611 4.611 4.870 -0.259
RESID 155 (D): C 175.227 175.227 174.751 0.476
RESID 155 (D): CA 54.277 54.277 53.737 0.540
RESID 155 (D): CB 41.237 41.237 41.695 -0.458
RESID 155 (D): H 8.491 8.491 7.857 0.634
RESID 156 (D): N 119.926 119.926 119.120 0.806
RESID 156 (D): HA 4.611 4.611 4.765 -0.154
RESID 156 (D): CA 54.171 54.171 52.386 1.785
RESID 156 (D): CB 41.279 41.279 43.985 -2.706
RESID 156 (D): H 7.943 7.943 7.581 0.362
RESID 157 (I): N 119.869 119.869 121.065 -1.196
RESID 157 (I): HA 4.172 4.172 4.392 -0.220
RESID 157 (I): C 173.385 173.385 174.501 -1.116
RESID 157 (I): CA 60.740 60.740 60.949 -0.209
RESID 157 (I): CB 39.997 39.997 38.618 1.379
RESID 157 (I): H 8.033 8.033 8.341 -0.308
RESID 158 (D): N 125.515 125.515 126.864 -1.349
RESID 158 (D): C 176.401 176.401 175.400 1.001
RESID 158 (D): CA 52.597 52.597 53.834 -1.237
RESID 158 (D): H 8.427 8.427 8.642 -0.215
RESID 159 (L): N 123.019 123.019 119.575 3.444
RESID 159 (L): HA 4.191 4.191 4.554 -0.363
RESID 159 (L): C 177.583 177.583 175.352 2.231
RESID 159 (L): CA 54.731 54.731 55.287 -0.556
RESID 159 (L): H 8.221 8.221 7.779 0.442
RESID 160 (F): N 112.586 112.586 117.655 -5.069
RESID 160 (F): C 176.549 176.549 175.480 1.069
RESID 160 (F): CA 57.206 57.206 56.951 0.255
RESID 160 (F): CB 39.472 39.472 39.954 -0.482
RESID 160 (F): H 7.953 7.953 7.944 0.009
RESID 161 (G): N 109.713 109.713 108.130 1.583
RESID 161 (G): C 174.151 174.151 174.652 -0.501
RESID 161 (G): CA 45.484 45.484 44.278 1.206
RESID 161 (G): H 7.915 7.915 7.670 0.245
RESID 162 (S): N 115.991 115.991 113.925 2.066
RESID 162 (S): HA 4.486 4.486 4.107 0.379
RESID 162 (S): C 174.343 174.343 173.445 0.898
RESID 162 (S): CA 58.326 58.326 60.467 -2.141
RESID 162 (S): CB 64.088 64.088 62.742 1.346
RESID 162 (S): H 8.405 8.405 8.980 -0.575
RESID 163 (D): N 122.774 122.774 117.651 5.123
RESID 163 (D): HA 4.668 4.668 4.489 0.179
RESID 163 (D): C 175.908 175.908 176.469 -0.561
RESID 163 (D): CA 54.548 54.548 55.019 -0.471
RESID 163 (D): CB 41.338 41.338 40.446 0.892
RESID 163 (D): H 8.553 8.553 8.218 0.335
RESID 164 (N): N 119.046 119.046 118.450 0.596
RESID 164 (N): HA 4.738 4.738 4.566 0.172
RESID 164 (N): C 175.009 175.009 174.778 0.231
RESID 164 (N): CA 52.947 52.947 56.219 -3.272
RESID 164 (N): CB 39.270 39.270 37.065 2.205
RESID 164 (N): H 8.488 8.488 8.575 -0.087
RESID 165 (E): N 121.807 121.807 119.233 2.574
RESID 165 (E): HA 4.165 4.165 4.211 -0.046
RESID 165 (E): C 177.925 177.925 178.465 -0.540
RESID 165 (E): CA 58.273 58.273 58.008 0.265
RESID 165 (E): CB 29.978 29.978 29.990 -0.012
RESID 165 (E): H 8.581 8.581 8.069 0.512
RESID 166 (E): N 120.611 120.611 118.957 1.654
RESID 166 (E): HA 4.171 4.171 4.228 -0.057
RESID 166 (E): C 178.201 178.201 177.932 0.269
RESID 166 (E): CA 57.975 57.975 58.589 -0.614
RESID 166 (E): CB 29.748 29.748 29.330 0.418
RESID 166 (E): H 8.365 8.365 8.211 0.154
RESID 167 (E): N 121.500 121.500 118.633 2.867
RESID 167 (E): HA 4.141 4.141 4.262 -0.121
RESID 167 (E): C 178.386 178.386 177.110 1.276
RESID 167 (E): CA 57.936 57.936 56.477 1.460
RESID 167 (E): CB 30.221 30.221 29.102 1.119
RESID 167 (E): H 8.234 8.234 8.460 -0.226
RESID 168 (D): N 121.767 121.767 120.824 0.943
RESID 168 (D): HA 4.738 4.738 4.305 0.433
RESID 168 (D): C 178.485 178.485 177.539 0.946
RESID 168 (D): CA 52.812 52.812 57.438 -4.626
RESID 168 (D): CB 39.394 39.394 40.953 -1.560
RESID 168 (D): H 8.371 8.371 7.682 0.689
RESID 169 (K): N 123.006 123.006 118.401 4.605
RESID 169 (K): HA 4.138 4.138 3.901 0.237
RESID 169 (K): C 179.273 179.273 179.082 0.191
RESID 169 (K): CA 58.977 58.977 59.424 -0.447
RESID 169 (K): CB 32.306 32.306 31.863 0.443
RESID 169 (K): H 8.264 8.264 7.958 0.306
RESID 170 (E): N 120.238 120.238 119.178 1.060
RESID 170 (E): HA 4.133 4.133 4.318 -0.185
RESID 170 (E): C 179.453 179.453 179.060 0.393
RESID 170 (E): CA 58.929 58.929 57.765 1.164
RESID 170 (E): CB 29.591 29.591 29.723 -0.132
RESID 170 (E): H 8.204 8.204 7.988 0.216
RESID 171 (A): N 123.522 123.522 123.241 0.281
RESID 171 (A): HA 4.084 4.084 4.083 0.001
RESID 171 (A): C 180.263 180.263 179.426 0.837
RESID 171 (A): CA 54.993 54.993 55.145 -0.152
RESID 171 (A): CB 18.331 18.331 18.174 0.157
RESID 171 (A): H 8.279 8.279 7.876 0.403
RESID 172 (A): N 121.911 121.911 120.648 1.263
RESID 172 (A): HA 4.198 4.198 3.923 0.275
RESID 172 (A): C 180.467 180.467 179.529 0.938
RESID 172 (A): CA 54.958 54.958 54.885 0.073
RESID 172 (A): CB 18.168 18.168 18.619 -0.451
RESID 172 (A): H 8.143 8.143 8.353 -0.210
RESID 173 (Q): N 118.931 118.931 118.684 0.247
RESID 173 (Q): HA 4.132 4.132 3.968 0.164
RESID 173 (Q): C 178.657 178.657 178.560 0.097
RESID 173 (Q): CA 58.500 58.500 59.173 -0.673
RESID 173 (Q): CB 28.348 28.348 28.686 -0.338
RESID 173 (Q): H 8.065 8.065 8.110 -0.045
RESID 174 (L): N 121.250 121.250 118.652 2.598
RESID 174 (L): HA 4.175 4.175 4.054 0.121
RESID 174 (L): C 179.040 179.040 179.288 -0.248
RESID 174 (L): CA 57.550 57.550 57.612 -0.062
RESID 174 (L): CB 42.125 42.125 41.508 0.617
RESID 174 (L): H 7.902 7.902 8.034 -0.132
RESID 175 (R): N 120.509 120.509 119.900 0.609
RESID 175 (R): HA 4.058 4.058 3.838 0.220
RESID 175 (R): C 178.197 178.197 178.200 -0.003
RESID 175 (R): CA 59.700 59.700 59.809 -0.109
RESID 175 (R): CB 29.972 29.972 30.047 -0.075
RESID 175 (R): H 8.056 8.056 7.722 0.334
RESID 176 (E): N 118.494 118.494 118.229 0.265
RESID 176 (E): HA 4.062 4.062 4.129 -0.067
RESID 176 (E): C 178.719 178.719 179.183 -0.464
RESID 176 (E): CA 59.258 59.258 59.274 -0.016
RESID 176 (E): CB 29.422 29.422 28.930 0.492
RESID 176 (E): H 8.006 8.006 8.317 -0.311
RESID 177 (E): N 120.601 120.601 120.432 0.169
RESID 177 (E): HA 4.156 4.156 4.033 0.123
RESID 177 (E): C 176.261 176.261 179.332 -3.071
RESID 177 (E): CA 59.036 59.036 59.457 -0.421
RESID 177 (E): CB 30.149 30.149 29.497 0.652
RESID 177 (E): H 8.096 8.096 8.659 -0.563
RESID 178 (R): N 119.651 119.651 118.824 0.827
RESID 178 (R): HA 4.144 4.144 4.146 -0.002
RESID 178 (R): C 177.636 177.636 179.122 -1.486
RESID 178 (R): CA 58.541 58.541 59.298 -0.757
RESID 178 (R): CB 29.694 29.694 30.259 -0.565
RESID 178 (R): H 8.084 8.084 8.124 -0.040
RESID 179 (L): N 119.216 119.216 118.890 0.326
RESID 179 (L): HA 4.114 4.114 4.208 -0.094
RESID 179 (L): C 178.586 178.586 178.721 -0.135
RESID 179 (L): CA 59.309 59.309 58.189 1.120
RESID 179 (L): CB 43.504 43.504 40.977 2.527
RESID 179 (L): H 8.295 8.295 7.947 0.348
RESID 180 (R): N 119.681 119.681 120.154 -0.473
RESID 180 (R): HA 4.313 4.313 4.045 0.268
RESID 180 (R): C 179.004 179.004 178.998 0.006
RESID 180 (R): CA 57.202 57.202 59.724 -2.522
RESID 180 (R): CB 29.908 29.908 29.901 0.007
RESID 180 (R): H 8.059 8.059 7.930 0.129
RESID 181 (Q): N 119.641 119.641 118.771 0.870
RESID 181 (Q): HA 4.314 4.314 4.119 0.195
RESID 181 (Q): C 176.876 176.876 178.612 -1.736
RESID 181 (Q): CA 57.057 57.057 58.475 -1.418
RESID 181 (Q): CB 29.829 29.829 28.416 1.413
RESID 181 (Q): H 8.115 8.115 8.132 -0.017
RESID 182 (Y): N 120.503 120.503 121.590 -1.087
RESID 182 (Y): HA 4.142 4.142 4.096 0.046
RESID 182 (Y): C 177.762 177.762 177.469 0.293
RESID 182 (Y): CA 58.316 58.316 61.355 -3.039
RESID 182 (Y): CB 36.915 36.915 38.291 -1.375
RESID 182 (Y): H 8.256 8.256 8.617 -0.361
RESID 183 (A): N 123.019 123.019 120.989 2.030
RESID 183 (A): HA 4.159 4.159 3.959 0.200
RESID 183 (A): C 180.513 180.513 179.856 0.657
RESID 183 (A): CA 54.597 54.597 55.045 -0.448
RESID 183 (A): CB 18.309 18.309 18.306 0.003
RESID 183 (A): H 8.209 8.209 8.289 -0.080
RESID 184 (E): N 118.406 118.406 118.271 0.135
RESID 184 (E): HA 4.138 4.138 4.005 0.133
RESID 184 (E): C 179.958 179.958 178.897 1.061
RESID 184 (E): CA 58.284 58.284 59.070 -0.786
RESID 184 (E): CB 29.652 29.652 29.731 -0.079
RESID 184 (E): H 7.948 7.948 8.078 -0.130
RESID 185 (K): N 119.828 119.828 118.599 1.229
RESID 185 (K): C 178.391 178.391 178.300 0.091
RESID 185 (K): CA 59.208 59.208 58.939 0.269
RESID 185 (K): H 7.961 7.961 8.195 -0.234
RESID 186 (K): N 119.929 119.929 117.625 2.304
RESID 186 (K): HA 4.158 4.158 4.090 0.068
RESID 186 (K): C 177.227 177.227 178.506 -1.279
RESID 186 (K): CA 57.408 57.408 58.537 -1.129
RESID 186 (K): CB 32.791 32.791 32.438 0.353
RESID 186 (K): H 7.907 7.907 7.460 0.447
RESID 187 (A): N 122.545 122.545 119.879 2.666
RESID 187 (A): HA 4.270 4.270 4.229 0.041
RESID 187 (A): C 177.861 177.861 178.472 -0.611
RESID 187 (A): CA 52.983 52.983 53.724 -0.741
RESID 187 (A): CB 19.042 19.042 18.335 0.707
RESID 187 (A): H 7.823 7.823 7.274 0.549
RESID 188 (K): N 119.497 119.497 117.599 1.898
RESID 188 (K): HA 4.293 4.293 4.213 0.080
RESID 188 (K): C 176.410 176.410 176.630 -0.220
RESID 188 (K): CA 56.265 56.265 56.611 -0.346
RESID 188 (K): CB 32.916 32.916 32.641 0.275
RESID 188 (K): H 7.923 7.923 7.568 0.355
RESID 189 (K): N 123.888 123.888 119.438 4.450
RESID 189 (K): HA 4.611 4.611 4.644 -0.033
RESID 189 (K): C 174.445 174.445 174.694 -0.249
RESID 189 (K): CA 54.320 54.320 53.366 0.954
RESID 189 (K): CB 32.515 32.515 32.825 -0.310
RESID 189 (K): H 8.137 8.137 7.472 0.665
RESID 190 (P): HA 4.417 4.417 4.497 -0.080
RESID 190 (P): CA 63.184 63.184 62.727 0.456
RESID 190 (P): CB 32.141 32.141 30.994 1.147
RESID 191 (A): N 125.203 125.203 123.065 2.138
RESID 191 (A): C 176.605 176.605 175.644 0.961
RESID 191 (A): CA 52.209 52.209 51.137 1.072
RESID 191 (A): CB 19.198 19.198 21.017 -1.819
RESID 191 (A): H 8.365 8.365 7.649 0.716
N HA C CA CB H
RESID 151 (G): 4.050 ----- -1.251 -0.925 ----- 0.437
RESID 152 (S): -3.621 -0.167 -0.279 1.184 0.314 0.068
RESID 153 (E): 0.332 0.403 -1.524 -2.755 0.188 1.007
RESID 154 (D): 2.074 ----- -0.915 -1.523 ----- -0.089
RESID 155 (D): 2.926 -0.259 0.476 0.540 -0.458 0.634
RESID 156 (D): 0.806 -0.154 ----- 1.785 -2.706 0.362
RESID 157 (I): -1.196 -0.220 -1.116 -0.209 1.379 -0.308
RESID 158 (D): -1.349 ----- 1.001 -1.237 ----- -0.215
RESID 159 (L): 3.444 -0.363 2.231 -0.556 ----- 0.442
RESID 160 (F): -5.069 ----- 1.069 0.255 -0.482 0.009
RESID 161 (G): 1.583 ----- -0.501 1.206 ----- 0.245
RESID 162 (S): 2.066 0.379 0.898 -2.141 1.346 -0.575
RESID 163 (D): 5.123 0.179 -0.561 -0.471 0.892 0.335
RESID 164 (N): 0.596 0.172 0.231 -3.272 2.205 -0.087
RESID 165 (E): 2.574 -0.046 -0.540 0.265 -0.012 0.512
RESID 166 (E): 1.654 -0.057 0.269 -0.614 0.418 0.154
RESID 167 (E): 2.867 -0.121 1.276 1.460 1.119 -0.226
RESID 168 (D): 0.943 0.433 0.946 -4.626 -1.560 0.689
RESID 169 (K): 4.605 0.237 0.191 -0.447 0.443 0.306
RESID 170 (E): 1.060 -0.185 0.393 1.164 -0.132 0.216
RESID 171 (A): 0.281 0.001 0.837 -0.152 0.157 0.403
RESID 172 (A): 1.263 0.275 0.938 0.073 -0.451 -0.210
RESID 173 (Q): 0.247 0.164 0.097 -0.673 -0.338 -0.045
RESID 174 (L): 2.598 0.121 -0.248 -0.062 0.617 -0.132
RESID 175 (R): 0.609 0.220 -0.003 -0.109 -0.075 0.334
RESID 176 (E): 0.265 -0.067 -0.464 -0.016 0.492 -0.311
RESID 177 (E): 0.169 0.123 -3.071 -0.421 0.652 -0.563
RESID 178 (R): 0.827 -0.002 -1.486 -0.757 -0.565 -0.040
RESID 179 (L): 0.326 -0.094 -0.135 1.120 2.527 0.348
RESID 180 (R): -0.473 0.268 0.006 -2.522 0.007 0.129
RESID 181 (Q): 0.870 0.195 -1.736 -1.418 1.413 -0.017
RESID 182 (Y): -1.087 0.046 0.293 -3.039 -1.375 -0.361
RESID 183 (A): 2.030 0.200 0.657 -0.448 0.003 -0.080
RESID 184 (E): 0.135 0.133 1.061 -0.786 -0.079 -0.130
RESID 185 (K): 1.229 ----- 0.091 0.269 ----- -0.234
RESID 186 (K): 2.304 0.068 -1.279 -1.129 0.353 0.447
RESID 187 (A): 2.666 0.041 -0.611 -0.741 0.707 0.549
RESID 188 (K): 1.898 0.080 -0.220 -0.346 0.275 0.355
RESID 189 (K): 4.450 -0.033 -0.249 0.954 -0.310 0.665
RESID 190 (P): ----- -0.080 ----- 0.456 1.147 -----
RESID 191 (A): 2.138 ----- 0.961 1.072 -1.819 0.716
DATA CS_STAT_INFO N RMS: 2.324 ppm Count: 40 Average Difference: -1.205 +/- 2.012 ppm
DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 39 Average Difference: -0.064 +/- 0.208 ppm
DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 39 Average Difference: 0.058 +/- 1.013 ppm
DATA CS_STAT_INFO CA RMS: 1.427 ppm Count: 42 Average Difference: 0.457 +/- 1.368 ppm
DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 36 Average Difference: -0.170 +/- 1.038 ppm
DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 40 Average Difference: -0.143 +/- 0.372 ppm