For BMRB entry 18087:
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For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 117.058 0.196
RESID 2 (S): HA 4.737 4.737 4.425 0.312
RESID 2 (S): C 175.320 175.320 175.314 0.006
RESID 2 (S): CA 57.476 57.476 58.090 -0.614
RESID 2 (S): CB 64.594 64.594 64.147 0.447
RESID 2 (S): H 8.686 8.686 8.753 -0.067
RESID 3 (E): N 124.640 124.640 122.681 1.959
RESID 3 (E): HA 4.108 4.108 4.014 0.094
RESID 3 (E): C 178.972 178.972 178.542 0.430
RESID 3 (E): CA 60.375 60.375 60.458 -0.083
RESID 3 (E): CB 29.744 29.744 29.215 0.529
RESID 3 (E): H 9.242 9.242 8.920 0.322
RESID 4 (L): N 119.682 119.682 118.876 0.806
RESID 4 (L): HA 3.952 3.952 4.025 -0.073
RESID 4 (L): C 178.027 178.027 178.982 -0.955
RESID 4 (L): CA 58.179 58.179 58.702 -0.523
RESID 4 (L): CB 42.308 42.308 41.035 1.273
RESID 4 (L): H 8.952 8.952 8.422 0.530
RESID 5 (E): N 118.542 118.542 118.835 -0.293
RESID 5 (E): HA 3.792 3.792 3.975 -0.183
RESID 5 (E): C 178.389 178.389 179.168 -0.779
RESID 5 (E): CA 60.051 60.051 60.037 0.014
RESID 5 (E): CB 29.983 29.983 29.263 0.720
RESID 5 (E): H 7.968 7.968 8.371 -0.403
RESID 6 (T): N 114.278 114.278 116.826 -2.548
RESID 6 (T): HA 4.015 4.015 4.025 -0.010
RESID 6 (T): C 176.990 176.990 176.940 0.050
RESID 6 (T): CA 66.450 66.450 66.956 -0.506
RESID 6 (T): CB 68.637 68.637 68.763 -0.126
RESID 6 (T): H 8.177 8.177 8.625 -0.448
RESID 7 (A): N 126.659 126.659 126.066 0.593
RESID 7 (A): HA 4.163 4.163 4.048 0.115
RESID 7 (A): C 179.338 179.338 179.742 -0.404
RESID 7 (A): CA 55.815 55.815 55.440 0.375
RESID 7 (A): CB 18.184 18.184 18.232 -0.048
RESID 7 (A): H 8.166 8.166 9.104 -0.938
RESID 8 (M): N 117.727 117.727 117.272 0.455
RESID 8 (M): HA 3.731 3.731 4.290 -0.559
RESID 8 (M): C 178.071 178.071 179.057 -0.986
RESID 8 (M): CA 60.447 60.447 57.221 3.227
RESID 8 (M): CB 34.928 34.928 31.417 3.511
RESID 8 (M): H 8.090 8.090 8.975 -0.885
RESID 9 (E): N 117.303 117.303 120.402 -3.099
RESID 9 (E): HA 3.907 3.907 3.976 -0.069
RESID 9 (E): C 179.261 179.261 179.165 0.096
RESID 9 (E): CA 60.030 60.030 59.574 0.456
RESID 9 (E): CB 29.499 29.499 29.468 0.031
RESID 9 (E): H 8.603 8.603 8.718 -0.115
RESID 10 (T): N 117.583 117.583 118.063 -0.480
RESID 10 (T): HA 4.088 4.088 4.046 0.042
RESID 10 (T): C 175.758 175.758 176.856 -1.098
RESID 10 (T): CA 67.439 67.439 67.159 0.280
RESID 10 (T): CB 68.014 68.014 68.684 -0.670
RESID 10 (T): H 8.483 8.483 8.500 -0.017
RESID 11 (L): N 119.623 119.623 122.366 -2.743
RESID 11 (L): HA 3.970 3.970 4.276 -0.306
RESID 11 (L): C 178.935 178.935 179.391 -0.456
RESID 11 (L): CA 59.175 59.175 58.546 0.629
RESID 11 (L): CB 41.861 41.861 41.717 0.144
RESID 11 (L): H 8.013 8.013 8.311 -0.298
RESID 12 (I): N 119.751 119.751 120.353 -0.602
RESID 12 (I): HA 3.993 3.993 3.560 0.433
RESID 12 (I): C 177.717 177.717 178.082 -0.365
RESID 12 (I): CA 65.748 65.748 64.251 1.497
RESID 12 (I): CB 39.266 39.266 36.239 3.027
RESID 12 (I): H 7.708 7.708 8.612 -0.904
RESID 13 (N): N 121.260 121.260 119.562 1.698
RESID 13 (N): HA 4.567 4.567 4.555 0.012
RESID 13 (N): C 178.941 178.941 178.311 0.630
RESID 13 (N): CA 56.339 56.339 57.475 -1.136
RESID 13 (N): CB 38.094 38.094 38.676 -0.582
RESID 13 (N): H 9.125 9.125 8.720 0.405
RESID 14 (V): N 120.868 120.868 120.702 0.166
RESID 14 (V): HA 3.867 3.867 3.720 0.147
RESID 14 (V): C 177.827 177.827 177.763 0.064
RESID 14 (V): CA 66.715 66.715 67.143 -0.428
RESID 14 (V): CB 31.902 31.902 31.999 -0.097
RESID 14 (V): H 8.965 8.965 8.383 0.582
RESID 15 (F): N 117.672 117.672 121.902 -4.230
RESID 15 (F): HA 3.446 3.446 3.944 -0.498
RESID 15 (F): C 177.713 177.713 177.041 0.672
RESID 15 (F): CA 62.441 62.441 62.165 0.276
RESID 15 (F): CB 39.181 39.181 39.168 0.013
RESID 15 (F): H 6.968 6.968 9.087 -2.119
RESID 16 (H): N 115.122 115.122 119.149 -4.027
RESID 16 (H): HA 4.369 4.369 4.199 0.170
RESID 16 (H): C 176.987 176.987 177.937 -0.950
RESID 16 (H): CA 58.413 58.413 59.328 -0.915
RESID 16 (H): CB 28.260 28.260 29.373 -1.113
RESID 16 (H): H 8.020 8.020 9.305 -1.285
RESID 17 (A): N 122.533 122.533 122.210 0.323
RESID 17 (A): HA 4.117 4.117 3.942 0.175
RESID 17 (A): CA 54.064 54.064 55.171 -1.107
RESID 17 (A): CB 17.908 17.908 17.998 -0.090
RESID 17 (A): H 8.282 8.282 8.568 -0.286
RESID 18 (H): N 113.127 113.127 117.070 -3.943
RESID 18 (H): HA 4.408 4.408 4.255 0.153
RESID 18 (H): CA 57.248 57.248 59.327 -2.079
RESID 18 (H): CB 31.262 31.262 29.571 1.691
RESID 18 (H): H 7.124 7.124 8.520 -1.396
RESID 19 (S): HA 3.963 3.963 4.186 -0.223
RESID 19 (S): CA 59.969 59.969 62.709 -2.740
RESID 19 (S): CB 62.416 62.416 62.608 -0.192
RESID 20 (G): N 107.243 107.243 109.578 -2.335
RESID 20 (G): CA 46.114 46.114 47.190 -1.076
RESID 20 (G): H 7.915 7.915 8.617 -0.702
RESID 21 (K): HA 3.957 3.957 4.102 -0.145
RESID 21 (K): CA 58.045 58.045 58.062 -0.017
RESID 21 (K): CB 31.937 31.937 32.109 -0.172
RESID 22 (E): HA 4.042 4.042 4.136 -0.094
RESID 22 (E): CA 58.755 58.755 57.712 1.043
RESID 22 (E): CB 30.184 30.184 30.016 0.168
RESID 23 (G): N 111.113 111.113 106.942 4.171
RESID 23 (G): CA 46.790 46.790 44.410 2.380
RESID 23 (G): H 8.435 8.435 8.319 0.116
RESID 24 (D): N 123.994 123.994 121.513 2.481
RESID 24 (D): HA 4.496 4.496 4.610 -0.114
RESID 24 (D): CA 54.286 54.286 53.434 0.851
RESID 24 (D): CB 42.002 42.002 42.336 -0.334
RESID 24 (D): H 8.501 8.501 8.264 0.237
RESID 25 (K): HA 4.442 4.442 4.036 0.406
RESID 25 (K): CA 56.523 56.523 57.925 -1.402
RESID 25 (K): CB 33.271 33.271 32.561 0.710
RESID 26 (Y): N 119.967 119.967 113.330 6.637
RESID 26 (Y): HA 4.792 4.792 4.873 -0.081
RESID 26 (Y): CA 57.019 57.019 56.680 0.339
RESID 26 (Y): CB 38.431 38.431 38.992 -0.561
RESID 26 (Y): H 8.712 8.712 8.453 0.259
RESID 27 (K): HA 5.299 5.299 5.001 0.298
RESID 27 (K): C 174.308 174.308 173.938 0.370
RESID 27 (K): CA 54.365 54.365 55.314 -0.949
RESID 27 (K): CB 37.394 37.394 37.416 -0.022
RESID 28 (L): N 121.194 121.194 123.087 -1.893
RESID 28 (L): HA 4.720 4.720 4.665 0.055
RESID 28 (L): C 178.895 178.895 174.509 4.386
RESID 28 (L): CA 52.968 52.968 53.537 -0.569
RESID 28 (L): CB 46.211 46.211 45.472 0.739
RESID 28 (L): H 8.632 8.632 9.380 -0.748
RESID 29 (S): N 119.705 119.705 122.061 -2.356
RESID 29 (S): HA 4.987 4.987 4.617 0.370
RESID 29 (S): C 175.742 175.742 175.428 0.314
RESID 29 (S): CA 57.873 57.873 57.542 0.331
RESID 29 (S): CB 64.531 64.531 64.089 0.442
RESID 29 (S): H 8.901 8.901 8.888 0.013
RESID 30 (K): N 124.208 124.208 123.732 0.476
RESID 30 (K): HA 3.814 3.814 4.091 -0.277
RESID 30 (K): C 178.469 178.469 178.576 -0.107
RESID 30 (K): CA 61.433 61.433 58.551 2.882
RESID 30 (K): CB 32.269 32.269 31.678 0.591
RESID 30 (K): H 8.836 8.836 8.985 -0.149
RESID 31 (K): N 119.570 119.570 120.721 -1.151
RESID 31 (K): HA 4.046 4.046 4.064 -0.018
RESID 31 (K): C 179.409 179.409 178.511 0.898
RESID 31 (K): CA 59.223 59.223 60.041 -0.818
RESID 31 (K): CB 32.386 32.386 31.912 0.475
RESID 31 (K): H 8.597 8.597 8.244 0.353
RESID 32 (E): N 119.551 119.551 118.561 0.990
RESID 32 (E): HA 4.046 4.046 4.488 -0.442
RESID 32 (E): CA 58.998 58.998 57.733 1.265
RESID 32 (E): CB 28.470 28.470 30.344 -1.874
RESID 32 (E): H 7.442 7.442 7.648 -0.206
RESID 33 (L): N 121.725 121.725 121.253 0.472
RESID 33 (L): HA 4.068 4.068 3.936 0.132
RESID 33 (L): C 177.279 177.279 178.225 -0.946
RESID 33 (L): CA 57.396 57.396 58.579 -1.183
RESID 33 (L): CB 40.585 40.585 41.633 -1.048
RESID 33 (L): H 8.579 8.579 8.039 0.540
RESID 34 (K): N 120.543 120.543 117.407 3.136
RESID 34 (K): HA 3.636 3.636 3.976 -0.340
RESID 34 (K): C 177.868 177.868 178.726 -0.858
RESID 34 (K): CA 60.704 60.704 59.788 0.916
RESID 34 (K): CB 31.870 31.870 31.767 0.103
RESID 34 (K): H 8.618 8.618 7.580 1.038
RESID 35 (E): N 117.340 117.340 120.639 -3.299
RESID 35 (E): HA 4.007 4.007 4.042 -0.035
RESID 35 (E): C 179.008 179.008 179.268 -0.260
RESID 35 (E): CA 59.366 59.366 59.184 0.181
RESID 35 (E): CB 29.195 29.195 29.595 -0.400
RESID 35 (E): H 7.713 7.713 7.958 -0.245
RESID 36 (L): N 122.745 122.745 123.500 -0.755
RESID 36 (L): HA 4.013 4.013 4.212 -0.199
RESID 36 (L): C 178.646 178.646 178.754 -0.108
RESID 36 (L): CA 58.376 58.376 57.989 0.387
RESID 36 (L): CB 41.888 41.888 41.310 0.578
RESID 36 (L): H 8.150 8.150 8.850 -0.700
RESID 37 (L): N 118.881 118.881 119.570 -0.689
RESID 37 (L): HA 3.748 3.748 4.074 -0.326
RESID 37 (L): CA 58.361 58.361 58.527 -0.166
RESID 37 (L): CB 41.413 41.413 41.244 0.169
RESID 37 (L): H 8.495 8.495 8.730 -0.235
RESID 38 (Q): N 115.311 115.311 117.158 -1.847
RESID 38 (Q): HA 3.789 3.789 4.061 -0.272
RESID 38 (Q): C 177.826 177.826 178.096 -0.270
RESID 38 (Q): CA 58.860 58.860 58.692 0.168
RESID 38 (Q): CB 28.321 28.321 28.261 0.060
RESID 38 (Q): H 8.348 8.348 8.169 0.179
RESID 39 (T): N 112.151 112.151 117.072 -4.921
RESID 39 (T): HA 4.186 4.186 4.178 0.008
RESID 39 (T): C 177.166 177.166 177.639 -0.473
RESID 39 (T): CA 65.284 65.284 66.945 -1.661
RESID 39 (T): CB 69.179 69.179 68.802 0.377
RESID 39 (T): H 7.872 7.872 8.235 -0.363
RESID 40 (E): N 119.602 119.602 122.574 -2.972
RESID 40 (E): HA 4.366 4.366 4.243 0.123
RESID 40 (E): C 178.228 178.228 178.123 0.105
RESID 40 (E): CA 58.623 58.623 59.251 -0.627
RESID 40 (E): CB 30.934 30.934 29.743 1.191
RESID 40 (E): H 8.713 8.713 8.606 0.107
RESID 41 (L): N 118.018 118.018 120.054 -2.036
RESID 41 (L): HA 5.132 5.132 4.714 0.418
RESID 41 (L): C 176.993 176.993 177.026 -0.033
RESID 41 (L): CA 52.819 52.819 53.882 -1.062
RESID 41 (L): CB 41.962 41.962 41.065 0.897
RESID 41 (L): H 8.243 8.243 7.851 0.392
RESID 42 (S): N 114.483 114.483 117.701 -3.218
RESID 42 (S): HA 3.950 3.950 4.360 -0.410
RESID 42 (S): C 176.651 176.651 176.820 -0.169
RESID 42 (S): CA 62.225 62.225 63.356 -1.131
RESID 42 (S): CB 62.675 62.675 62.957 -0.282
RESID 42 (S): H 7.019 7.019 7.739 -0.720
RESID 43 (G): N 109.381 109.381 108.942 0.439
RESID 43 (G): C 176.476 176.476 176.083 0.393
RESID 43 (G): CA 47.019 47.019 46.814 0.205
RESID 43 (G): H 8.666 8.666 8.747 -0.081
RESID 44 (F): N 124.390 124.390 121.109 3.281
RESID 44 (F): HA 4.327 4.327 4.306 0.021
RESID 44 (F): C 176.516 176.516 177.371 -0.855
RESID 44 (F): CA 60.094 60.094 60.595 -0.501
RESID 44 (F): CB 39.224 39.224 38.822 0.403
RESID 44 (F): H 8.226 8.226 7.705 0.521
RESID 45 (L): N 117.156 117.156 120.494 -3.338
RESID 45 (L): HA 3.418 3.418 4.044 -0.626
RESID 45 (L): C 179.673 179.673 178.871 0.802
RESID 45 (L): CA 57.522 57.522 58.106 -0.584
RESID 45 (L): CB 40.614 40.614 41.554 -0.940
RESID 45 (L): H 8.627 8.627 8.915 -0.288
RESID 46 (D): N 117.663 117.663 119.900 -2.237
RESID 46 (D): HA 4.345 4.345 4.378 -0.033
RESID 46 (D): C 177.844 177.844 178.683 -0.839
RESID 46 (D): CA 56.784 56.784 57.228 -0.444
RESID 46 (D): CB 41.130 41.130 40.856 0.274
RESID 46 (D): H 7.933 7.933 8.819 -0.886
RESID 47 (A): N 119.795 119.795 120.048 -0.253
RESID 47 (A): HA 4.203 4.203 4.162 0.041
RESID 47 (A): C 179.300 179.300 177.744 1.556
RESID 47 (A): CA 53.362 53.362 54.220 -0.858
RESID 47 (A): CB 19.011 19.011 19.185 -0.174
RESID 47 (A): H 7.380 7.380 7.952 -0.572
RESID 48 (Q): N 115.955 115.955 114.934 1.021
RESID 48 (Q): HA 4.270 4.270 4.405 -0.135
RESID 48 (Q): C 175.355 175.355 176.134 -0.779
RESID 48 (Q): CA 54.026 54.026 55.270 -1.244
RESID 48 (Q): CB 28.560 28.560 28.338 0.222
RESID 48 (Q): H 7.369 7.369 7.744 -0.375
RESID 49 (K): N 119.402 119.402 121.077 -1.675
RESID 49 (K): HA 4.016 4.016 4.018 -0.002
RESID 49 (K): C 176.255 176.255 177.223 -0.968
RESID 49 (K): CA 58.184 58.184 59.962 -1.778
RESID 49 (K): CB 32.103 32.103 32.452 -0.349
RESID 49 (K): H 7.152 7.152 7.694 -0.542
RESID 50 (D): N 117.172 117.172 115.064 2.108
RESID 50 (D): HA 4.595 4.595 4.606 -0.011
RESID 50 (D): C 175.916 175.916 176.280 -0.364
RESID 50 (D): CA 54.217 54.217 54.144 0.073
RESID 50 (D): CB 40.309 40.309 41.125 -0.816
RESID 50 (D): H 8.338 8.338 8.284 0.054
RESID 51 (V): N 121.648 121.648 120.355 1.293
RESID 51 (V): HA 3.997 3.997 3.974 0.023
RESID 51 (V): C 177.128 177.128 177.092 0.036
RESID 51 (V): CA 62.404 62.404 63.366 -0.962
RESID 51 (V): CB 31.921 31.921 32.439 -0.518
RESID 51 (V): H 7.604 7.604 7.046 0.558
RESID 52 (D): N 129.202 129.202 127.459 1.743
RESID 52 (D): HA 4.273 4.273 4.318 -0.045
RESID 52 (D): CA 58.183 58.183 57.561 0.622
RESID 52 (D): CB 40.935 40.935 41.183 -0.248
RESID 52 (D): H 8.702 8.702 8.946 -0.244
RESID 53 (A): N 118.401 118.401 122.079 -3.678
RESID 53 (A): HA 4.012 4.012 4.127 -0.115
RESID 53 (A): C 179.448 179.448 179.526 -0.078
RESID 53 (A): CA 55.053 55.053 54.837 0.216
RESID 53 (A): CB 19.364 19.364 18.064 1.300
RESID 53 (A): H 8.478 8.478 8.460 0.018
RESID 54 (V): N 115.050 115.050 117.913 -2.863
RESID 54 (V): HA 3.542 3.542 3.659 -0.117
RESID 54 (V): C 177.000 177.000 176.942 0.058
RESID 54 (V): CA 65.220 65.220 66.475 -1.255
RESID 54 (V): CB 32.059 32.059 31.922 0.137
RESID 54 (V): H 6.988 6.988 7.673 -0.685
RESID 55 (D): N 120.834 120.834 120.000 0.834
RESID 55 (D): HA 4.278 4.278 4.331 -0.053
RESID 55 (D): C 178.307 178.307 178.184 0.123
RESID 55 (D): CA 57.623 57.623 57.610 0.013
RESID 55 (D): CB 41.777 41.777 40.715 1.062
RESID 55 (D): H 8.157 8.157 7.767 0.390
RESID 56 (K): N 115.672 115.672 119.730 -4.058
RESID 56 (K): HA 3.888 3.888 4.017 -0.129
RESID 56 (K): C 179.372 179.372 179.209 0.163
RESID 56 (K): CA 59.608 59.608 59.863 -0.255
RESID 56 (K): CB 32.378 32.378 32.656 -0.278
RESID 56 (K): H 8.348 8.348 7.678 0.670
RESID 57 (V): N 118.238 118.238 120.534 -2.296
RESID 57 (V): HA 3.729 3.729 3.562 0.167
RESID 57 (V): C 177.541 177.541 177.936 -0.395
RESID 57 (V): CA 65.702 65.702 66.659 -0.957
RESID 57 (V): CB 31.918 31.918 31.787 0.131
RESID 57 (V): H 7.003 7.003 8.683 -1.680
RESID 58 (M): N 115.998 115.998 118.260 -2.262
RESID 58 (M): HA 4.313 4.313 4.135 0.178
RESID 58 (M): C 179.857 179.857 178.319 1.538
RESID 58 (M): CA 56.717 56.717 58.819 -2.103
RESID 58 (M): CB 32.366 32.366 32.515 -0.149
RESID 58 (M): H 7.836 7.836 8.516 -0.680
RESID 59 (K): N 119.682 119.682 119.412 0.270
RESID 59 (K): HA 4.088 4.088 4.079 0.009
RESID 59 (K): CA 59.442 59.442 59.249 0.193
RESID 59 (K): CB 32.504 32.504 32.624 -0.120
RESID 59 (K): H 8.619 8.619 8.416 0.203
RESID 60 (E): N 119.917 119.917 118.600 1.317
RESID 60 (E): HA 3.936 3.936 4.103 -0.167
RESID 60 (E): CA 59.240 59.240 58.984 0.256
RESID 60 (E): CB 30.089 30.089 29.168 0.921
RESID 60 (E): H 7.721 7.721 8.936 -1.215
RESID 61 (L): N 116.614 116.614 119.195 -2.581
RESID 61 (L): HA 4.023 4.023 4.264 -0.241
RESID 61 (L): C 175.845 175.845 178.424 -2.579
RESID 61 (L): CA 56.515 56.515 55.742 0.773
RESID 61 (L): CB 41.218 41.218 40.538 0.680
RESID 61 (L): H 7.429 7.429 7.436 -0.007
RESID 62 (D): N 116.147 116.147 121.573 -5.426
RESID 62 (D): HA 4.523 4.523 4.426 0.097
RESID 62 (D): C 177.790 177.790 178.941 -1.151
RESID 62 (D): CA 55.426 55.426 57.747 -2.321
RESID 62 (D): CB 41.880 41.880 40.243 1.637
RESID 62 (D): H 7.423 7.423 9.123 -1.700
RESID 63 (E): N 119.660 119.660 118.946 0.714
RESID 63 (E): HA 4.136 4.136 4.031 0.105
RESID 63 (E): CA 57.377 57.377 59.386 -2.009
RESID 63 (E): CB 29.989 29.989 29.490 0.499
RESID 63 (E): H 7.837 7.837 7.755 0.082
RESID 64 (N): N 118.376 118.376 115.114 3.262
RESID 64 (N): HA 4.862 4.862 4.678 0.184
RESID 64 (N): C 176.216 176.216 176.169 0.047
RESID 64 (N): CA 52.688 52.688 53.589 -0.901
RESID 64 (N): CB 38.185 38.185 37.918 0.267
RESID 64 (N): H 8.012 8.012 7.471 0.541
RESID 65 (G): N 107.248 107.248 107.513 -0.265
RESID 65 (G): C 173.971 173.971 174.562 -0.591
RESID 65 (G): CA 47.136 47.136 44.794 2.341
RESID 65 (G): H 7.989 7.989 8.369 -0.380
RESID 66 (D): N 116.989 116.989 121.017 -4.028
RESID 66 (D): HA 4.788 4.788 4.385 0.403
RESID 66 (D): C 177.289 177.289 176.909 0.380
RESID 66 (D): CA 54.166 54.166 56.482 -2.316
RESID 66 (D): CB 40.987 40.987 41.078 -0.091
RESID 66 (D): H 8.233 8.233 7.620 0.613
RESID 67 (G): N 108.642 108.642 106.355 2.287
RESID 67 (G): C 172.757 172.757 173.368 -0.611
RESID 67 (G): CA 45.216 45.216 45.744 -0.528
RESID 67 (G): H 8.274 8.274 8.040 0.234
RESID 68 (E): N 118.614 118.614 118.873 -0.259
RESID 68 (E): HA 4.955 4.955 4.620 0.335
RESID 68 (E): C 175.881 175.881 174.642 1.239
RESID 68 (E): CA 55.365 55.365 54.980 0.385
RESID 68 (E): CB 33.488 33.488 32.582 0.906
RESID 68 (E): H 8.404 8.404 7.729 0.675
RESID 69 (V): N 117.572 117.572 121.270 -3.698
RESID 69 (V): HA 4.765 4.765 4.750 0.015
RESID 69 (V): C 174.820 174.820 173.956 0.864
RESID 69 (V): CA 59.951 59.951 60.152 -0.201
RESID 69 (V): CB 34.352 34.352 34.706 -0.354
RESID 69 (V): H 9.167 9.167 9.046 0.121
RESID 70 (D): N 122.616 122.616 127.317 -4.701
RESID 70 (D): HA 5.214 5.214 5.423 -0.209
RESID 70 (D): C 175.822 175.822 176.305 -0.483
RESID 70 (D): CA 51.376 51.376 52.317 -0.941
RESID 70 (D): CB 42.192 42.192 42.971 -0.779
RESID 70 (D): H 8.292 8.292 9.391 -1.099
RESID 71 (F): N 119.243 119.243 119.435 -0.192
RESID 71 (F): HA 2.751 2.751 3.621 -0.870
RESID 71 (F): C 176.387 176.387 177.118 -0.731
RESID 71 (F): CA 62.965 62.965 62.316 0.649
RESID 71 (F): CB 39.141 39.141 39.231 -0.090
RESID 71 (F): H 8.889 8.889 8.241 0.648
RESID 72 (Q): N 116.655 116.655 116.876 -0.221
RESID 72 (Q): HA 3.708 3.708 3.820 -0.112
RESID 72 (Q): C 177.102 177.102 178.475 -1.373
RESID 72 (Q): CA 59.275 59.275 59.444 -0.169
RESID 72 (Q): CB 28.167 28.167 28.413 -0.246
RESID 72 (Q): H 8.021 8.021 9.059 -1.038
RESID 73 (E): N 119.195 119.195 119.844 -0.649
RESID 73 (E): HA 4.493 4.493 4.051 0.442
RESID 73 (E): CA 55.179 55.179 59.275 -4.096
RESID 73 (E): CB 31.814 31.814 29.455 2.359
RESID 73 (E): H 8.066 8.066 7.846 0.220
RESID 74 (Y): HA 4.086 4.086 4.166 -0.080
RESID 74 (Y): CA 60.497 60.497 60.962 -0.465
RESID 74 (Y): CB 37.826 37.826 38.719 -0.893
RESID 75 (V): N 120.072 120.072 117.135 2.937
RESID 75 (V): HA 2.983 2.983 3.035 -0.052
RESID 75 (V): C 177.295 177.295 177.208 0.087
RESID 75 (V): CA 65.692 65.692 65.615 0.077
RESID 75 (V): CB 30.618 30.618 29.922 0.696
RESID 75 (V): H 8.291 8.291 8.280 0.011
RESID 76 (V): N 121.367 121.367 120.319 1.048
RESID 76 (V): HA 3.520 3.520 3.518 0.002
RESID 76 (V): C 178.847 178.847 177.336 1.511
RESID 76 (V): CA 66.553 66.553 65.951 0.602
RESID 76 (V): CB 31.388 31.388 31.421 -0.033
RESID 76 (V): H 7.571 7.571 7.083 0.488
RESID 77 (L): N 123.054 123.054 120.832 2.222
RESID 77 (L): HA 4.129 4.129 3.984 0.145
RESID 77 (L): C 179.065 179.065 178.077 0.988
RESID 77 (L): CA 58.492 58.492 58.172 0.320
RESID 77 (L): CB 41.296 41.296 41.495 -0.199
RESID 77 (L): H 7.360 7.360 7.384 -0.024
RESID 78 (V): N 119.163 119.163 117.144 2.019
RESID 78 (V): HA 3.273 3.273 3.629 -0.356
RESID 78 (V): C 180.217 180.217 177.917 2.300
RESID 78 (V): CA 67.270 67.270 65.293 1.977
RESID 78 (V): CB 31.181 31.181 29.906 1.275
RESID 78 (V): H 8.192 8.192 7.741 0.451
RESID 79 (A): N 125.884 125.884 124.120 1.764
RESID 79 (A): HA 3.797 3.797 3.839 -0.042
RESID 79 (A): C 178.708 178.708 178.897 -0.189
RESID 79 (A): CA 55.891 55.891 54.993 0.898
RESID 79 (A): CB 17.363 17.363 17.811 -0.448
RESID 79 (A): H 9.067 9.067 8.480 0.587
RESID 80 (A): N 121.108 121.108 121.809 -0.701
RESID 80 (A): HA 4.124 4.124 3.935 0.189
RESID 80 (A): C 182.175 182.175 179.609 2.566
RESID 80 (A): CA 55.423 55.423 55.133 0.290
RESID 80 (A): CB 17.669 17.669 18.051 -0.382
RESID 80 (A): H 7.776 7.776 8.596 -0.820
RESID 81 (L): N 118.519 118.519 118.521 -0.002
RESID 81 (L): HA 4.118 4.118 3.948 0.170
RESID 81 (L): C 177.959 177.959 179.449 -1.490
RESID 81 (L): CA 57.489 57.489 57.540 -0.051
RESID 81 (L): CB 42.169 42.169 41.528 0.641
RESID 81 (L): H 8.097 8.097 7.819 0.278
RESID 82 (T): N 119.572 119.572 116.587 2.985
RESID 82 (T): HA 3.777 3.777 3.037 0.740
RESID 82 (T): C 176.911 176.911 176.481 0.430
RESID 82 (T): CA 68.058 68.058 66.494 1.564
RESID 82 (T): CB 67.402 67.402 67.971 -0.569
RESID 82 (T): H 8.537 8.537 8.234 0.303
RESID 83 (V): N 123.805 123.805 122.052 1.753
RESID 83 (V): HA 3.730 3.730 3.666 0.064
RESID 83 (V): C 177.787 177.787 176.965 0.822
RESID 83 (V): CA 67.394 67.394 65.681 1.713
RESID 83 (V): CB 31.691 31.691 31.412 0.279
RESID 83 (V): H 8.283 8.283 8.470 -0.187
RESID 84 (A): N 121.134 121.134 122.097 -0.963
RESID 84 (A): HA 4.236 4.236 3.866 0.370
RESID 84 (A): C 180.511 180.511 179.786 0.725
RESID 84 (A): CA 55.175 55.175 55.216 -0.041
RESID 84 (A): CB 17.427 17.427 18.289 -0.862
RESID 84 (A): H 7.466 7.466 8.063 -0.597
RESID 85 (M): N 121.755 121.755 117.680 4.075
RESID 85 (M): HA 3.796 3.796 4.538 -0.742
RESID 85 (M): CA 59.656 59.656 57.825 1.831
RESID 85 (M): CB 33.653 33.653 32.509 1.144
RESID 85 (M): H 8.549 8.549 8.501 0.048
RESID 86 (N): N 119.410 119.410 118.576 0.834
RESID 86 (N): HA 4.152 4.152 4.435 -0.283
RESID 86 (N): C 176.834 176.834 176.160 0.674
RESID 86 (N): CA 58.062 58.062 56.343 1.719
RESID 86 (N): CB 39.930 39.930 38.069 1.861
RESID 86 (N): H 8.615 8.615 8.874 -0.259
RESID 87 (N): N 117.077 117.077 118.485 -1.408
RESID 87 (N): HA 4.446 4.446 3.188 1.258
RESID 87 (N): C 176.906 176.906 176.297 0.609
RESID 87 (N): CA 55.602 55.602 55.661 -0.059
RESID 87 (N): CB 37.576 37.576 37.884 -0.308
RESID 87 (N): H 8.286 8.286 8.023 0.263
RESID 88 (F): N 119.698 119.698 118.052 1.646
RESID 88 (F): HA 4.478 4.478 4.153 0.325
RESID 88 (F): C 177.057 177.057 178.062 -1.005
RESID 88 (F): CA 59.546 59.546 61.271 -1.725
RESID 88 (F): CB 39.611 39.611 38.292 1.319
RESID 88 (F): H 7.909 7.909 7.515 0.394
RESID 89 (F): N 116.219 116.219 120.202 -3.983
RESID 89 (F): HA 4.210 4.210 4.198 0.012
RESID 89 (F): C 177.637 177.637 178.171 -0.534
RESID 89 (F): CA 58.752 58.752 61.978 -3.226
RESID 89 (F): CB 39.781 39.781 38.846 0.935
RESID 89 (F): H 8.049 8.049 7.560 0.489
RESID 90 (W): N 117.712 117.712 118.036 -0.324
RESID 90 (W): HA 4.528 4.528 4.509 0.019
RESID 90 (W): C 176.741 176.741 178.201 -1.460
RESID 90 (W): CA 58.109 58.109 58.732 -0.623
RESID 90 (W): CB 29.720 29.720 28.393 1.327
RESID 90 (W): H 8.257 8.257 7.871 0.386
RESID 91 (E): N 120.493 120.493 116.535 3.958
RESID 91 (E): HA 4.428 4.428 4.250 0.178
RESID 91 (E): C 176.393 176.393 177.343 -0.950
RESID 91 (E): CA 57.193 57.193 57.911 -0.718
RESID 91 (E): CB 29.850 29.850 30.315 -0.465
RESID 91 (E): H 7.988 7.988 8.177 -0.189
RESID 92 (N): N 119.006 119.006 118.528 0.478
RESID 92 (N): HA 4.787 4.787 4.824 -0.037
RESID 92 (N): C 174.284 174.284 173.429 0.855
RESID 92 (N): CA 53.198 53.198 52.931 0.267
RESID 92 (N): CB 39.233 39.233 38.254 0.979
RESID 92 (N): H 8.203 8.203 8.225 -0.022
N HA C CA CB H
RESID 3 (E): 1.959 0.094 0.430 -0.083 0.529 0.322
RESID 4 (L): 0.806 -0.073 -0.955 -0.523 1.273 0.530
RESID 5 (E): -0.293 -0.183 -0.779 0.014 0.720 -0.403
RESID 6 (T): -2.548 -0.010 0.050 -0.506 -0.126 -0.448
RESID 7 (A): 0.593 0.115 -0.404 0.375 -0.048 -0.938
RESID 8 (M): 0.455 -0.559 -0.986 3.227 3.511 -0.885
RESID 9 (E): -3.099 -0.069 0.096 0.456 0.031 -0.115
RESID 10 (T): -0.480 0.042 -1.098 0.280 -0.670 -0.017
RESID 11 (L): -2.743 -0.306 -0.456 0.629 0.144 -0.298
RESID 12 (I): -0.602 0.433 -0.365 1.497 3.027 -0.904
RESID 13 (N): 1.698 0.012 0.630 -1.136 -0.582 0.405
RESID 14 (V): 0.166 0.147 0.064 -0.428 -0.097 0.582
RESID 15 (F): -4.230 -0.498 0.672 0.276 0.013 -2.119
RESID 16 (H): -4.027 0.170 -0.950 -0.915 -1.113 -1.285
RESID 17 (A): 0.323 0.175 ----- -1.107 -0.090 -0.286
RESID 18 (H): -3.943 0.153 ----- -2.079 1.691 -1.396
RESID 19 (S): ----- -0.223 ----- -2.740 -0.192 -----
RESID 20 (G): -2.335 ----- ----- -1.076 ----- -0.702
RESID 21 (K): ----- -0.145 ----- -0.017 -0.172 -----
RESID 22 (E): ----- -0.094 ----- 1.043 0.168 -----
RESID 23 (G): 4.171 ----- ----- 2.380 ----- 0.116
RESID 24 (D): 2.481 -0.114 ----- 0.851 -0.334 0.237
RESID 25 (K): ----- 0.406 ----- -1.402 0.710 -----
RESID 26 (Y): 6.637 -0.081 ----- 0.339 -0.561 0.259
RESID 27 (K): ----- 0.298 0.370 -0.949 -0.022 -----
RESID 28 (L): -1.893 0.055 4.386 -0.569 0.739 -0.748
RESID 29 (S): -2.356 0.370 0.314 0.331 0.442 0.013
RESID 30 (K): 0.476 -0.277 -0.107 2.882 0.591 -0.149
RESID 31 (K): -1.151 -0.018 0.898 -0.818 0.475 0.353
RESID 32 (E): 0.990 -0.442 ----- 1.265 -1.874 -0.206
RESID 33 (L): 0.472 0.132 -0.946 -1.183 -1.048 0.540
RESID 34 (K): 3.136 -0.340 -0.858 0.916 0.103 1.038
RESID 35 (E): -3.299 -0.035 -0.260 0.181 -0.400 -0.245
RESID 36 (L): -0.755 -0.199 -0.108 0.387 0.578 -0.700
RESID 37 (L): -0.689 -0.326 ----- -0.166 0.169 -0.235
RESID 38 (Q): -1.847 -0.272 -0.270 0.168 0.060 0.179
RESID 39 (T): -4.921 0.008 -0.473 -1.661 0.377 -0.363
RESID 40 (E): -2.972 0.123 0.105 -0.627 1.191 0.107
RESID 41 (L): -2.036 0.418 -0.033 -1.062 0.897 0.392
RESID 42 (S): -3.218 -0.410 -0.169 -1.131 -0.282 -0.720
RESID 43 (G): 0.439 ----- 0.393 0.205 ----- -0.081
RESID 44 (F): 3.281 0.021 -0.855 -0.501 0.403 0.521
RESID 45 (L): -3.338 -0.626 0.802 -0.584 -0.940 -0.288
RESID 46 (D): -2.237 -0.033 -0.839 -0.444 0.274 -0.886
RESID 47 (A): -0.253 0.041 1.556 -0.858 -0.174 -0.572
RESID 48 (Q): 1.021 -0.135 -0.779 -1.244 0.222 -0.375
RESID 49 (K): -1.675 -0.002 -0.968 -1.778 -0.349 -0.542
RESID 50 (D): 2.108 -0.011 -0.364 0.073 -0.816 0.054
RESID 51 (V): 1.293 0.023 0.036 -0.962 -0.518 0.558
RESID 52 (D): 1.743 -0.045 ----- 0.622 -0.248 -0.244
RESID 53 (A): -3.678 -0.115 -0.078 0.216 1.300 0.018
RESID 54 (V): -2.863 -0.117 0.058 -1.255 0.137 -0.685
RESID 55 (D): 0.834 -0.053 0.123 0.013 1.062 0.390
RESID 56 (K): -4.058 -0.129 0.163 -0.255 -0.278 0.670
RESID 57 (V): -2.296 0.167 -0.395 -0.957 0.131 -1.680
RESID 58 (M): -2.262 0.178 1.538 -2.103 -0.149 -0.680
RESID 59 (K): 0.270 0.009 ----- 0.193 -0.120 0.203
RESID 60 (E): 1.317 -0.167 ----- 0.256 0.921 -1.215
RESID 61 (L): -2.581 -0.241 -2.579 0.773 0.680 -0.007
RESID 62 (D): -5.426 0.097 -1.151 -2.321 1.637 -1.700
RESID 63 (E): 0.714 0.105 ----- -2.009 0.499 0.082
RESID 64 (N): 3.262 0.184 0.047 -0.901 0.267 0.541
RESID 65 (G): -0.265 ----- -0.591 2.341 ----- -0.380
RESID 66 (D): -4.028 0.403 0.380 -2.316 -0.091 0.613
RESID 67 (G): 2.287 ----- -0.611 -0.528 ----- 0.234
RESID 68 (E): -0.259 0.335 1.239 0.385 0.906 0.675
RESID 69 (V): -3.698 0.015 0.864 -0.201 -0.354 0.121
RESID 70 (D): -4.701 -0.209 -0.483 -0.941 -0.779 -1.099
RESID 71 (F): -0.192 -0.870 -0.731 0.649 -0.090 0.648
RESID 72 (Q): -0.221 -0.112 -1.373 -0.169 -0.246 -1.038
RESID 73 (E): -0.649 0.442 ----- -4.096 2.359 0.220
RESID 74 (Y): ----- -0.080 ----- -0.465 -0.893 -----
RESID 75 (V): 2.937 -0.052 0.087 0.077 0.696 0.011
RESID 76 (V): 1.048 0.002 1.511 0.602 -0.033 0.488
RESID 77 (L): 2.222 0.145 0.988 0.320 -0.199 -0.024
RESID 78 (V): 2.019 -0.356 2.300 1.977 1.275 0.451
RESID 79 (A): 1.764 -0.042 -0.189 0.898 -0.448 0.587
RESID 80 (A): -0.701 0.189 2.566 0.290 -0.382 -0.820
RESID 81 (L): -0.002 0.170 -1.490 -0.051 0.641 0.278
RESID 82 (T): 2.985 0.740 0.430 1.564 -0.569 0.303
RESID 83 (V): 1.753 0.064 0.822 1.713 0.279 -0.187
RESID 84 (A): -0.963 0.370 0.725 -0.041 -0.862 -0.597
RESID 85 (M): 4.075 -0.742 ----- 1.831 1.144 0.048
RESID 86 (N): 0.834 -0.283 0.674 1.719 1.861 -0.259
RESID 87 (N): -1.408 1.258 0.609 -0.059 -0.308 0.263
RESID 88 (F): 1.646 0.325 -1.005 -1.725 1.319 0.394
RESID 89 (F): -3.983 0.012 -0.534 -3.226 0.935 0.489
RESID 90 (W): -0.324 0.019 -1.460 -0.623 1.327 0.386
RESID 91 (E): 3.958 0.178 -0.950 -0.718 -0.465 -0.189
RESID 92 (N): 0.478 -0.037 0.855 0.267 0.979 -0.022
DATA CS_STAT_INFO N RMS: 2.486 ppm Count: 85 Average Difference: 0.384 +/- 2.470 ppm
DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 96 Average Difference: -0.007 +/- 0.294 ppm
DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 72 Average Difference: -0.002 +/- 1.034 ppm
DATA CS_STAT_INFO CA RMS: 1.271 ppm Count: 91 Average Difference: 0.194 +/- 1.263 ppm
DATA CS_STAT_INFO CB RMS: 0.909 ppm Count: 86 Average Difference: -0.258 +/- 0.877 ppm
DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 85 Average Difference: 0.147 +/- 0.620 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 115.942 1.312
RESID 2 (S): HA 4.737 4.737 4.630 0.107
RESID 2 (S): C 175.320 175.320 175.470 -0.150
RESID 2 (S): CA 57.476 57.476 57.508 -0.032
RESID 2 (S): CB 64.594 64.594 64.356 0.239
RESID 2 (S): H 8.686 8.686 8.220 0.466
RESID 3 (E): N 124.640 124.640 121.409 3.231
RESID 3 (E): HA 4.108 4.108 4.024 0.084
RESID 3 (E): C 178.972 178.972 178.500 0.472
RESID 3 (E): CA 60.375 60.375 59.695 0.680
RESID 3 (E): CB 29.744 29.744 28.981 0.763
RESID 3 (E): H 9.242 9.242 8.748 0.494
RESID 4 (L): N 119.682 119.682 119.874 -0.192
RESID 4 (L): HA 3.952 3.952 4.062 -0.110
RESID 4 (L): C 178.027 178.027 179.267 -1.240
RESID 4 (L): CA 58.179 58.179 57.924 0.255
RESID 4 (L): CB 42.308 42.308 40.849 1.459
RESID 4 (L): H 8.952 8.952 8.146 0.806
RESID 5 (E): N 118.542 118.542 119.194 -0.652
RESID 5 (E): HA 3.792 3.792 4.015 -0.223
RESID 5 (E): C 178.389 178.389 178.963 -0.574
RESID 5 (E): CA 60.051 60.051 59.958 0.093
RESID 5 (E): CB 29.983 29.983 29.445 0.538
RESID 5 (E): H 7.968 7.968 8.891 -0.923
RESID 6 (T): N 114.278 114.278 117.236 -2.958
RESID 6 (T): HA 4.015 4.015 3.966 0.049
RESID 6 (T): C 176.990 176.990 176.706 0.284
RESID 6 (T): CA 66.450 66.450 66.908 -0.458
RESID 6 (T): CB 68.637 68.637 68.183 0.454
RESID 6 (T): H 8.177 8.177 7.573 0.604
RESID 7 (A): N 126.659 126.659 125.838 0.821
RESID 7 (A): HA 4.163 4.163 4.056 0.107
RESID 7 (A): C 179.338 179.338 179.519 -0.181
RESID 7 (A): CA 55.815 55.815 55.294 0.521
RESID 7 (A): CB 18.184 18.184 18.207 -0.023
RESID 7 (A): H 8.166 8.166 8.897 -0.731
RESID 8 (M): N 117.727 117.727 117.428 0.299
RESID 8 (M): HA 3.731 3.731 4.285 -0.553
RESID 8 (M): C 178.071 178.071 179.051 -0.980
RESID 8 (M): CA 60.447 60.447 57.096 3.351
RESID 8 (M): CB 34.928 34.928 31.414 3.514
RESID 8 (M): H 8.090 8.090 8.560 -0.470
RESID 9 (E): N 117.303 117.303 120.454 -3.151
RESID 9 (E): HA 3.907 3.907 3.951 -0.044
RESID 9 (E): C 179.261 179.261 179.131 0.130
RESID 9 (E): CA 60.030 60.030 59.717 0.313
RESID 9 (E): CB 29.499 29.499 29.480 0.019
RESID 9 (E): H 8.603 8.603 9.240 -0.637
RESID 10 (T): N 117.583 117.583 117.618 -0.035
RESID 10 (T): HA 4.088 4.088 4.094 -0.006
RESID 10 (T): C 175.758 175.758 176.842 -1.084
RESID 10 (T): CA 67.439 67.439 66.655 0.784
RESID 10 (T): CB 68.014 68.014 68.264 -0.250
RESID 10 (T): H 8.483 8.483 8.758 -0.275
RESID 11 (L): N 119.623 119.623 122.300 -2.677
RESID 11 (L): HA 3.970 3.970 4.361 -0.391
RESID 11 (L): C 178.935 178.935 179.617 -0.682
RESID 11 (L): CA 59.175 59.175 58.443 0.732
RESID 11 (L): CB 41.861 41.861 41.841 0.020
RESID 11 (L): H 8.013 8.013 8.092 -0.079
RESID 12 (I): N 119.751 119.751 120.239 -0.488
RESID 12 (I): HA 3.993 3.993 3.442 0.551
RESID 12 (I): C 177.717 177.717 178.372 -0.655
RESID 12 (I): CA 65.748 65.748 64.345 1.403
RESID 12 (I): CB 39.266 39.266 36.297 2.970
RESID 12 (I): H 7.708 7.708 8.817 -1.109
RESID 13 (N): N 121.260 121.260 119.311 1.949
RESID 13 (N): HA 4.567 4.567 4.482 0.085
RESID 13 (N): C 178.941 178.941 178.180 0.761
RESID 13 (N): CA 56.339 56.339 56.795 -0.457
RESID 13 (N): CB 38.094 38.094 38.392 -0.298
RESID 13 (N): H 9.125 9.125 8.940 0.185
RESID 14 (V): N 120.868 120.868 120.458 0.410
RESID 14 (V): HA 3.867 3.867 3.852 0.015
RESID 14 (V): C 177.827 177.827 177.971 -0.144
RESID 14 (V): CA 66.715 66.715 66.608 0.107
RESID 14 (V): CB 31.902 31.902 31.279 0.623
RESID 14 (V): H 8.965 8.965 8.125 0.840
RESID 15 (F): N 117.672 117.672 121.760 -4.088
RESID 15 (F): HA 3.446 3.446 3.897 -0.452
RESID 15 (F): C 177.713 177.713 177.596 0.117
RESID 15 (F): CA 62.441 62.441 62.225 0.216
RESID 15 (F): CB 39.181 39.181 39.263 -0.082
RESID 15 (F): H 6.968 6.968 8.816 -1.848
RESID 16 (H): N 115.122 115.122 119.040 -3.918
RESID 16 (H): HA 4.369 4.369 4.323 0.046
RESID 16 (H): C 176.987 176.987 177.400 -0.413
RESID 16 (H): CA 58.413 58.413 60.110 -1.697
RESID 16 (H): CB 28.260 28.260 30.148 -1.888
RESID 16 (H): H 8.020 8.020 9.254 -1.234
RESID 17 (A): N 122.533 122.533 121.621 0.912
RESID 17 (A): HA 4.117 4.117 4.001 0.116
RESID 17 (A): CA 54.064 54.064 54.765 -0.701
RESID 17 (A): CB 17.908 17.908 18.349 -0.441
RESID 17 (A): H 8.282 8.282 8.577 -0.295
RESID 18 (H): N 113.127 113.127 114.605 -1.478
RESID 18 (H): HA 4.408 4.408 4.434 -0.026
RESID 18 (H): CA 57.248 57.248 58.035 -0.787
RESID 18 (H): CB 31.262 31.262 30.034 1.228
RESID 18 (H): H 7.124 7.124 8.520 -1.396
RESID 19 (S): HA 3.963 3.963 4.202 -0.239
RESID 19 (S): CA 59.969 59.969 61.849 -1.880
RESID 19 (S): CB 62.416 62.416 62.303 0.113
RESID 20 (G): N 107.243 107.243 108.264 -1.021
RESID 20 (G): CA 46.114 46.114 46.453 -0.339
RESID 20 (G): H 7.915 7.915 7.735 0.180
RESID 21 (K): HA 3.957 3.957 4.042 -0.085
RESID 21 (K): CA 58.045 58.045 58.238 -0.193
RESID 21 (K): CB 31.937 31.937 32.420 -0.483
RESID 22 (E): HA 4.042 4.042 4.362 -0.320
RESID 22 (E): CA 58.755 58.755 55.778 2.977
RESID 22 (E): CB 30.184 30.184 32.388 -2.204
RESID 23 (G): N 111.113 111.113 108.697 2.416
RESID 23 (G): CA 46.790 46.790 45.228 1.562
RESID 23 (G): H 8.435 8.435 8.006 0.429
RESID 24 (D): N 123.994 123.994 123.964 0.030
RESID 24 (D): HA 4.496 4.496 4.308 0.188
RESID 24 (D): CA 54.286 54.286 56.845 -2.559
RESID 24 (D): CB 42.002 42.002 41.256 0.746
RESID 24 (D): H 8.501 8.501 8.764 -0.263
RESID 25 (K): HA 4.442 4.442 4.176 0.266
RESID 25 (K): CA 56.523 56.523 56.449 0.074
RESID 25 (K): CB 33.271 33.271 33.267 0.005
RESID 26 (Y): N 119.967 119.967 119.385 0.582
RESID 26 (Y): HA 4.792 4.792 4.460 0.332
RESID 26 (Y): CA 57.019 57.019 56.130 0.889
RESID 26 (Y): CB 38.431 38.431 38.122 0.309
RESID 26 (Y): H 8.712 8.712 7.599 1.113
RESID 27 (K): HA 5.299 5.299 4.908 0.391
RESID 27 (K): C 174.308 174.308 173.645 0.663
RESID 27 (K): CA 54.365 54.365 54.946 -0.581
RESID 27 (K): CB 37.394 37.394 37.288 0.106
RESID 28 (L): N 121.194 121.194 122.245 -1.051
RESID 28 (L): HA 4.720 4.720 4.639 0.081
RESID 28 (L): C 178.895 178.895 174.740 4.155
RESID 28 (L): CA 52.968 52.968 52.858 0.110
RESID 28 (L): CB 46.211 46.211 45.656 0.555
RESID 28 (L): H 8.632 8.632 8.977 -0.345
RESID 29 (S): N 119.705 119.705 120.829 -1.124
RESID 29 (S): HA 4.987 4.987 5.006 -0.019
RESID 29 (S): C 175.742 175.742 175.565 0.177
RESID 29 (S): CA 57.873 57.873 57.832 0.041
RESID 29 (S): CB 64.531 64.531 64.627 -0.096
RESID 29 (S): H 8.901 8.901 8.657 0.244
RESID 30 (K): N 124.208 124.208 121.864 2.344
RESID 30 (K): HA 3.814 3.814 4.117 -0.303
RESID 30 (K): C 178.469 178.469 178.833 -0.364
RESID 30 (K): CA 61.433 61.433 56.778 4.655
RESID 30 (K): CB 32.269 32.269 31.553 0.716
RESID 30 (K): H 8.836 8.836 8.883 -0.047
RESID 31 (K): N 119.570 119.570 119.565 0.005
RESID 31 (K): HA 4.046 4.046 4.055 -0.009
RESID 31 (K): C 179.409 179.409 178.621 0.788
RESID 31 (K): CA 59.223 59.223 60.139 -0.916
RESID 31 (K): CB 32.386 32.386 31.929 0.457
RESID 31 (K): H 8.597 8.597 8.329 0.268
RESID 32 (E): N 119.551 119.551 119.002 0.549
RESID 32 (E): HA 4.046 4.046 4.146 -0.100
RESID 32 (E): CA 58.998 58.998 58.591 0.407
RESID 32 (E): CB 28.470 28.470 29.211 -0.741
RESID 32 (E): H 7.442 7.442 7.747 -0.305
RESID 33 (L): N 121.725 121.725 121.659 0.066
RESID 33 (L): HA 4.068 4.068 4.010 0.058
RESID 33 (L): C 177.279 177.279 178.664 -1.385
RESID 33 (L): CA 57.396 57.396 58.459 -1.063
RESID 33 (L): CB 40.585 40.585 41.636 -1.051
RESID 33 (L): H 8.579 8.579 7.883 0.696
RESID 34 (K): N 120.543 120.543 117.986 2.557
RESID 34 (K): HA 3.636 3.636 4.004 -0.368
RESID 34 (K): C 177.868 177.868 179.276 -1.408
RESID 34 (K): CA 60.704 60.704 60.080 0.624
RESID 34 (K): CB 31.870 31.870 32.387 -0.517
RESID 34 (K): H 8.618 8.618 7.745 0.873
RESID 35 (E): N 117.340 117.340 119.429 -2.089
RESID 35 (E): HA 4.007 4.007 4.101 -0.095
RESID 35 (E): C 179.008 179.008 179.291 -0.283
RESID 35 (E): CA 59.366 59.366 59.251 0.115
RESID 35 (E): CB 29.195 29.195 29.891 -0.696
RESID 35 (E): H 7.713 7.713 7.802 -0.089
RESID 36 (L): N 122.745 122.745 120.521 2.224
RESID 36 (L): HA 4.013 4.013 4.456 -0.443
RESID 36 (L): C 178.646 178.646 179.100 -0.454
RESID 36 (L): CA 58.376 58.376 57.785 0.591
RESID 36 (L): CB 41.888 41.888 41.888 0.000
RESID 36 (L): H 8.150 8.150 8.681 -0.531
RESID 37 (L): N 118.881 118.881 121.613 -2.732
RESID 37 (L): HA 3.748 3.748 4.103 -0.355
RESID 37 (L): CA 58.361 58.361 58.480 -0.119
RESID 37 (L): CB 41.413 41.413 41.147 0.266
RESID 37 (L): H 8.495 8.495 8.181 0.314
RESID 38 (Q): N 115.311 115.311 116.730 -1.419
RESID 38 (Q): HA 3.789 3.789 4.022 -0.233
RESID 38 (Q): C 177.826 177.826 177.820 0.006
RESID 38 (Q): CA 58.860 58.860 58.792 0.068
RESID 38 (Q): CB 28.321 28.321 28.164 0.157
RESID 38 (Q): H 8.348 8.348 7.848 0.500
RESID 39 (T): N 112.151 112.151 114.652 -2.501
RESID 39 (T): HA 4.186 4.186 4.032 0.154
RESID 39 (T): C 177.166 177.166 177.526 -0.360
RESID 39 (T): CA 65.284 65.284 66.096 -0.812
RESID 39 (T): CB 69.179 69.179 68.414 0.765
RESID 39 (T): H 7.872 7.872 7.456 0.416
RESID 40 (E): N 119.602 119.602 121.633 -2.031
RESID 40 (E): HA 4.366 4.366 4.296 0.070
RESID 40 (E): C 178.228 178.228 178.163 0.065
RESID 40 (E): CA 58.623 58.623 58.540 0.083
RESID 40 (E): CB 30.934 30.934 29.834 1.100
RESID 40 (E): H 8.713 8.713 8.491 0.222
RESID 41 (L): N 118.018 118.018 120.715 -2.697
RESID 41 (L): HA 5.132 5.132 4.824 0.307
RESID 41 (L): C 176.993 176.993 176.895 0.098
RESID 41 (L): CA 52.819 52.819 53.479 -0.660
RESID 41 (L): CB 41.962 41.962 41.429 0.533
RESID 41 (L): H 8.243 8.243 8.324 -0.081
RESID 42 (S): N 114.483 114.483 117.297 -2.814
RESID 42 (S): HA 3.950 3.950 4.300 -0.350
RESID 42 (S): C 176.651 176.651 176.857 -0.206
RESID 42 (S): CA 62.225 62.225 62.241 -0.016
RESID 42 (S): CB 62.675 62.675 63.032 -0.357
RESID 42 (S): H 7.019 7.019 7.536 -0.517
RESID 43 (G): N 109.381 109.381 109.670 -0.289
RESID 43 (G): C 176.476 176.476 175.875 0.601
RESID 43 (G): CA 47.019 47.019 46.833 0.186
RESID 43 (G): H 8.666 8.666 8.658 0.008
RESID 44 (F): N 124.390 124.390 120.751 3.639
RESID 44 (F): HA 4.327 4.327 4.319 0.008
RESID 44 (F): C 176.516 176.516 177.182 -0.666
RESID 44 (F): CA 60.094 60.094 61.148 -1.054
RESID 44 (F): CB 39.224 39.224 38.914 0.310
RESID 44 (F): H 8.226 8.226 7.551 0.675
RESID 45 (L): N 117.156 117.156 120.963 -3.807
RESID 45 (L): HA 3.418 3.418 4.278 -0.860
RESID 45 (L): C 179.673 179.673 178.025 1.648
RESID 45 (L): CA 57.522 57.522 57.896 -0.374
RESID 45 (L): CB 40.614 40.614 41.728 -1.114
RESID 45 (L): H 8.627 8.627 8.909 -0.282
RESID 46 (D): N 117.663 117.663 117.612 0.051
RESID 46 (D): HA 4.345 4.345 4.445 -0.100
RESID 46 (D): C 177.844 177.844 178.814 -0.970
RESID 46 (D): CA 56.784 56.784 56.864 -0.079
RESID 46 (D): CB 41.130 41.130 41.347 -0.217
RESID 46 (D): H 7.933 7.933 8.485 -0.552
RESID 47 (A): N 119.795 119.795 121.847 -2.052
RESID 47 (A): HA 4.203 4.203 4.160 0.043
RESID 47 (A): C 179.300 179.300 178.721 0.579
RESID 47 (A): CA 53.362 53.362 54.573 -1.211
RESID 47 (A): CB 19.011 19.011 19.017 -0.006
RESID 47 (A): H 7.380 7.380 7.774 -0.394
RESID 48 (Q): N 115.955 115.955 114.534 1.421
RESID 48 (Q): HA 4.270 4.270 4.626 -0.356
RESID 48 (Q): C 175.355 175.355 176.410 -1.055
RESID 48 (Q): CA 54.026 54.026 54.096 -0.070
RESID 48 (Q): CB 28.560 28.560 27.434 1.125
RESID 48 (Q): H 7.369 7.369 8.209 -0.840
RESID 49 (K): N 119.402 119.402 120.910 -1.508
RESID 49 (K): HA 4.016 4.016 3.984 0.032
RESID 49 (K): C 176.255 176.255 176.647 -0.392
RESID 49 (K): CA 58.184 58.184 59.579 -1.395
RESID 49 (K): CB 32.103 32.103 32.438 -0.335
RESID 49 (K): H 7.152 7.152 7.531 -0.379
RESID 50 (D): N 117.172 117.172 114.717 2.455
RESID 50 (D): HA 4.595 4.595 4.547 0.048
RESID 50 (D): C 175.916 175.916 175.715 0.201
RESID 50 (D): CA 54.217 54.217 53.182 1.035
RESID 50 (D): CB 40.309 40.309 40.151 0.158
RESID 50 (D): H 8.338 8.338 8.303 0.035
RESID 51 (V): N 121.648 121.648 121.562 0.086
RESID 51 (V): HA 3.997 3.997 4.032 -0.035
RESID 51 (V): C 177.128 177.128 176.403 0.725
RESID 51 (V): CA 62.404 62.404 61.344 1.060
RESID 51 (V): CB 31.921 31.921 33.172 -1.250
RESID 51 (V): H 7.604 7.604 7.117 0.487
RESID 52 (D): N 129.202 129.202 129.189 0.013
RESID 52 (D): HA 4.273 4.273 4.181 0.092
RESID 52 (D): CA 58.183 58.183 57.545 0.638
RESID 52 (D): CB 40.935 40.935 40.925 0.010
RESID 52 (D): H 8.702 8.702 8.978 -0.276
RESID 53 (A): N 118.401 118.401 121.657 -3.256
RESID 53 (A): HA 4.012 4.012 4.126 -0.114
RESID 53 (A): C 179.448 179.448 179.632 -0.184
RESID 53 (A): CA 55.053 55.053 54.458 0.595
RESID 53 (A): CB 19.364 19.364 17.969 1.395
RESID 53 (A): H 8.478 8.478 8.314 0.164
RESID 54 (V): N 115.050 115.050 118.236 -3.186
RESID 54 (V): HA 3.542 3.542 3.549 -0.007
RESID 54 (V): C 177.000 177.000 177.196 -0.196
RESID 54 (V): CA 65.220 65.220 66.569 -1.349
RESID 54 (V): CB 32.059 32.059 31.822 0.237
RESID 54 (V): H 6.988 6.988 7.911 -0.923
RESID 55 (D): N 120.834 120.834 119.215 1.619
RESID 55 (D): HA 4.278 4.278 4.382 -0.104
RESID 55 (D): C 178.307 178.307 178.378 -0.071
RESID 55 (D): CA 57.623 57.623 57.395 0.228
RESID 55 (D): CB 41.777 41.777 40.814 0.963
RESID 55 (D): H 8.157 8.157 7.763 0.394
RESID 56 (K): N 115.672 115.672 119.947 -4.275
RESID 56 (K): HA 3.888 3.888 4.051 -0.163
RESID 56 (K): C 179.372 179.372 179.074 0.298
RESID 56 (K): CA 59.608 59.608 58.827 0.782
RESID 56 (K): CB 32.378 32.378 31.922 0.456
RESID 56 (K): H 8.348 8.348 7.559 0.789
RESID 57 (V): N 118.238 118.238 119.691 -1.453
RESID 57 (V): HA 3.729 3.729 3.546 0.183
RESID 57 (V): C 177.541 177.541 177.899 -0.358
RESID 57 (V): CA 65.702 65.702 66.571 -0.869
RESID 57 (V): CB 31.918 31.918 31.532 0.386
RESID 57 (V): H 7.003 7.003 8.304 -1.301
RESID 58 (M): N 115.998 115.998 117.758 -1.760
RESID 58 (M): HA 4.313 4.313 4.088 0.225
RESID 58 (M): C 179.857 179.857 178.278 1.579
RESID 58 (M): CA 56.717 56.717 59.197 -2.480
RESID 58 (M): CB 32.366 32.366 31.760 0.606
RESID 58 (M): H 7.836 7.836 7.483 0.353
RESID 59 (K): N 119.682 119.682 120.982 -1.300
RESID 59 (K): HA 4.088 4.088 3.995 0.093
RESID 59 (K): CA 59.442 59.442 59.497 -0.055
RESID 59 (K): CB 32.504 32.504 31.797 0.707
RESID 59 (K): H 8.619 8.619 8.454 0.165
RESID 60 (E): N 119.917 119.917 118.970 0.947
RESID 60 (E): HA 3.936 3.936 4.096 -0.160
RESID 60 (E): CA 59.240 59.240 59.271 -0.031
RESID 60 (E): CB 30.089 30.089 29.423 0.666
RESID 60 (E): H 7.721 7.721 8.434 -0.713
RESID 61 (L): N 116.614 116.614 120.821 -4.207
RESID 61 (L): HA 4.023 4.023 3.935 0.088
RESID 61 (L): C 175.845 175.845 179.006 -3.161
RESID 61 (L): CA 56.515 56.515 57.614 -1.099
RESID 61 (L): CB 41.218 41.218 41.707 -0.489
RESID 61 (L): H 7.429 7.429 8.043 -0.614
RESID 62 (D): N 116.147 116.147 118.962 -2.815
RESID 62 (D): HA 4.523 4.523 4.430 0.093
RESID 62 (D): C 177.790 177.790 179.827 -2.037
RESID 62 (D): CA 55.426 55.426 57.180 -1.754
RESID 62 (D): CB 41.880 41.880 40.406 1.474
RESID 62 (D): H 7.423 7.423 8.653 -1.230
RESID 63 (E): N 119.660 119.660 119.764 -0.104
RESID 63 (E): HA 4.136 4.136 4.099 0.037
RESID 63 (E): CA 57.377 57.377 58.817 -1.440
RESID 63 (E): CB 29.989 29.989 29.621 0.368
RESID 63 (E): H 7.837 7.837 8.478 -0.641
RESID 64 (N): N 118.376 118.376 115.991 2.385
RESID 64 (N): HA 4.862 4.862 4.743 0.119
RESID 64 (N): C 176.216 176.216 175.562 0.654
RESID 64 (N): CA 52.688 52.688 53.350 -0.662
RESID 64 (N): CB 38.185 38.185 38.908 -0.723
RESID 64 (N): H 8.012 8.012 7.864 0.148
RESID 65 (G): N 107.248 107.248 107.567 -0.319
RESID 65 (G): C 173.971 173.971 174.466 -0.495
RESID 65 (G): CA 47.136 47.136 44.663 2.473
RESID 65 (G): H 7.989 7.989 8.087 -0.098
RESID 66 (D): N 116.989 116.989 120.277 -3.288
RESID 66 (D): HA 4.788 4.788 4.360 0.428
RESID 66 (D): C 177.289 177.289 176.837 0.452
RESID 66 (D): CA 54.166 54.166 56.005 -1.839
RESID 66 (D): CB 40.987 40.987 40.996 -0.009
RESID 66 (D): H 8.233 8.233 8.063 0.170
RESID 67 (G): N 108.642 108.642 105.167 3.475
RESID 67 (G): C 172.757 172.757 172.716 0.041
RESID 67 (G): CA 45.216 45.216 45.813 -0.597
RESID 67 (G): H 8.274 8.274 8.161 0.113
RESID 68 (E): N 118.614 118.614 121.578 -2.964
RESID 68 (E): HA 4.955 4.955 5.110 -0.155
RESID 68 (E): C 175.881 175.881 175.081 0.800
RESID 68 (E): CA 55.365 55.365 56.203 -0.838
RESID 68 (E): CB 33.488 33.488 32.204 1.284
RESID 68 (E): H 8.404 8.404 7.849 0.555
RESID 69 (V): N 117.572 117.572 121.714 -4.142
RESID 69 (V): HA 4.765 4.765 4.829 -0.064
RESID 69 (V): C 174.820 174.820 173.802 1.018
RESID 69 (V): CA 59.951 59.951 59.678 0.273
RESID 69 (V): CB 34.352 34.352 35.831 -1.479
RESID 69 (V): H 9.167 9.167 9.381 -0.214
RESID 70 (D): N 122.616 122.616 128.848 -6.232
RESID 70 (D): HA 5.214 5.214 5.093 0.121
RESID 70 (D): C 175.822 175.822 176.291 -0.469
RESID 70 (D): CA 51.376 51.376 52.508 -1.132
RESID 70 (D): CB 42.192 42.192 43.478 -1.286
RESID 70 (D): H 8.292 8.292 8.444 -0.152
RESID 71 (F): N 119.243 119.243 120.180 -0.937
RESID 71 (F): HA 2.751 2.751 3.411 -0.660
RESID 71 (F): C 176.387 176.387 176.918 -0.531
RESID 71 (F): CA 62.965 62.965 61.852 1.113
RESID 71 (F): CB 39.141 39.141 39.059 0.081
RESID 71 (F): H 8.889 8.889 8.622 0.267
RESID 72 (Q): N 116.655 116.655 117.879 -1.224
RESID 72 (Q): HA 3.708 3.708 3.794 -0.086
RESID 72 (Q): C 177.102 177.102 177.963 -0.861
RESID 72 (Q): CA 59.275 59.275 59.651 -0.376
RESID 72 (Q): CB 28.167 28.167 28.195 -0.028
RESID 72 (Q): H 8.021 8.021 8.261 -0.240
RESID 73 (E): N 119.195 119.195 119.387 -0.192
RESID 73 (E): HA 4.493 4.493 4.069 0.424
RESID 73 (E): CA 55.179 55.179 59.141 -3.962
RESID 73 (E): CB 31.814 31.814 29.341 2.473
RESID 73 (E): H 8.066 8.066 8.354 -0.288
RESID 74 (Y): HA 4.086 4.086 4.104 -0.018
RESID 74 (Y): CA 60.497 60.497 60.943 -0.446
RESID 74 (Y): CB 37.826 37.826 38.585 -0.759
RESID 75 (V): N 120.072 120.072 115.808 4.264
RESID 75 (V): HA 2.983 2.983 3.006 -0.023
RESID 75 (V): C 177.295 177.295 177.517 -0.222
RESID 75 (V): CA 65.692 65.692 65.834 -0.142
RESID 75 (V): CB 30.618 30.618 30.804 -0.186
RESID 75 (V): H 8.291 8.291 8.294 -0.003
RESID 76 (V): N 121.367 121.367 120.787 0.580
RESID 76 (V): HA 3.520 3.520 3.618 -0.098
RESID 76 (V): C 178.847 178.847 177.303 1.544
RESID 76 (V): CA 66.553 66.553 65.556 0.997
RESID 76 (V): CB 31.388 31.388 31.519 -0.131
RESID 76 (V): H 7.571 7.571 7.249 0.322
RESID 77 (L): N 123.054 123.054 121.476 1.578
RESID 77 (L): HA 4.129 4.129 3.908 0.221
RESID 77 (L): C 179.065 179.065 177.974 1.091
RESID 77 (L): CA 58.492 58.492 58.367 0.124
RESID 77 (L): CB 41.296 41.296 41.614 -0.318
RESID 77 (L): H 7.360 7.360 7.611 -0.251
RESID 78 (V): N 119.163 119.163 115.495 3.668
RESID 78 (V): HA 3.273 3.273 3.486 -0.213
RESID 78 (V): C 180.217 180.217 177.633 2.584
RESID 78 (V): CA 67.270 67.270 66.329 0.941
RESID 78 (V): CB 31.181 31.181 31.036 0.145
RESID 78 (V): H 8.192 8.192 7.687 0.505
RESID 79 (A): N 125.884 125.884 123.396 2.488
RESID 79 (A): HA 3.797 3.797 3.737 0.060
RESID 79 (A): C 178.708 178.708 178.750 -0.042
RESID 79 (A): CA 55.891 55.891 55.177 0.714
RESID 79 (A): CB 17.363 17.363 17.974 -0.612
RESID 79 (A): H 9.067 9.067 8.536 0.531
RESID 80 (A): N 121.108 121.108 121.601 -0.493
RESID 80 (A): HA 4.124 4.124 3.946 0.178
RESID 80 (A): C 182.175 182.175 179.652 2.523
RESID 80 (A): CA 55.423 55.423 55.198 0.225
RESID 80 (A): CB 17.669 17.669 18.087 -0.418
RESID 80 (A): H 7.776 7.776 8.653 -0.877
RESID 81 (L): N 118.519 118.519 117.984 0.535
RESID 81 (L): HA 4.118 4.118 3.884 0.234
RESID 81 (L): C 177.959 177.959 179.143 -1.184
RESID 81 (L): CA 57.489 57.489 57.954 -0.465
RESID 81 (L): CB 42.169 42.169 41.534 0.635
RESID 81 (L): H 8.097 8.097 7.675 0.422
RESID 82 (T): N 119.572 119.572 115.886 3.686
RESID 82 (T): HA 3.777 3.777 3.227 0.550
RESID 82 (T): C 176.911 176.911 176.405 0.506
RESID 82 (T): CA 68.058 68.058 66.875 1.183
RESID 82 (T): CB 67.402 67.402 68.180 -0.777
RESID 82 (T): H 8.537 8.537 8.076 0.461
RESID 83 (V): N 123.805 123.805 121.912 1.893
RESID 83 (V): HA 3.730 3.730 3.743 -0.013
RESID 83 (V): C 177.787 177.787 176.844 0.943
RESID 83 (V): CA 67.394 67.394 65.228 2.166
RESID 83 (V): CB 31.691 31.691 30.919 0.772
RESID 83 (V): H 8.283 8.283 8.652 -0.369
RESID 84 (A): N 121.134 121.134 123.629 -2.495
RESID 84 (A): HA 4.236 4.236 3.959 0.277
RESID 84 (A): C 180.511 180.511 180.013 0.498
RESID 84 (A): CA 55.175 55.175 55.599 -0.424
RESID 84 (A): CB 17.427 17.427 18.273 -0.846
RESID 84 (A): H 7.466 7.466 8.555 -1.089
RESID 85 (M): N 121.755 121.755 117.116 4.639
RESID 85 (M): HA 3.796 3.796 4.184 -0.388
RESID 85 (M): CA 59.656 59.656 57.375 2.281
RESID 85 (M): CB 33.653 33.653 31.751 1.902
RESID 85 (M): H 8.549 8.549 8.013 0.536
RESID 86 (N): N 119.410 119.410 120.129 -0.719
RESID 86 (N): HA 4.152 4.152 4.732 -0.580
RESID 86 (N): C 176.834 176.834 178.052 -1.218
RESID 86 (N): CA 58.062 58.062 57.346 0.716
RESID 86 (N): CB 39.930 39.930 38.529 1.401
RESID 86 (N): H 8.615 8.615 9.184 -0.569
RESID 87 (N): N 117.077 117.077 119.000 -1.923
RESID 87 (N): HA 4.446 4.446 4.843 -0.397
RESID 87 (N): C 176.906 176.906 177.389 -0.483
RESID 87 (N): CA 55.602 55.602 56.057 -0.455
RESID 87 (N): CB 37.576 37.576 38.477 -0.901
RESID 87 (N): H 8.286 8.286 8.906 -0.620
RESID 88 (F): N 119.698 119.698 121.725 -2.027
RESID 88 (F): HA 4.478 4.478 4.263 0.215
RESID 88 (F): C 177.057 177.057 177.598 -0.541
RESID 88 (F): CA 59.546 59.546 60.826 -1.280
RESID 88 (F): CB 39.611 39.611 39.112 0.499
RESID 88 (F): H 7.909 7.909 8.105 -0.196
RESID 89 (F): N 116.219 116.219 118.665 -2.446
RESID 89 (F): HA 4.210 4.210 3.942 0.268
RESID 89 (F): C 177.637 177.637 177.190 0.447
RESID 89 (F): CA 58.752 58.752 61.392 -2.640
RESID 89 (F): CB 39.781 39.781 38.392 1.389
RESID 89 (F): H 8.049 8.049 8.520 -0.471
RESID 90 (W): N 117.712 117.712 118.500 -0.788
RESID 90 (W): HA 4.528 4.528 4.339 0.189
RESID 90 (W): C 176.741 176.741 177.689 -0.948
RESID 90 (W): CA 58.109 58.109 59.186 -1.077
RESID 90 (W): CB 29.720 29.720 29.268 0.452
RESID 90 (W): H 8.257 8.257 7.256 1.001
RESID 91 (E): N 120.493 120.493 115.988 4.505
RESID 91 (E): HA 4.428 4.428 4.232 0.196
RESID 91 (E): C 176.393 176.393 176.073 0.320
RESID 91 (E): CA 57.193 57.193 56.202 0.991
RESID 91 (E): CB 29.850 29.850 30.440 -0.590
RESID 91 (E): H 7.988 7.988 8.452 -0.464
RESID 92 (N): N 119.006 119.006 117.096 1.910
RESID 92 (N): HA 4.787 4.787 4.609 0.178
RESID 92 (N): C 174.284 174.284 173.896 0.388
RESID 92 (N): CA 53.198 53.198 52.701 0.497
RESID 92 (N): CB 39.233 39.233 40.562 -1.329
RESID 92 (N): H 8.203 8.203 8.237 -0.034
N HA C CA CB H
RESID 3 (E): 3.231 0.084 0.472 0.680 0.763 0.494
RESID 4 (L): -0.192 -0.110 -1.240 0.255 1.459 0.806
RESID 5 (E): -0.652 -0.223 -0.574 0.093 0.538 -0.923
RESID 6 (T): -2.958 0.049 0.284 -0.458 0.454 0.604
RESID 7 (A): 0.821 0.107 -0.181 0.521 -0.023 -0.731
RESID 8 (M): 0.299 -0.553 -0.980 3.351 3.514 -0.470
RESID 9 (E): -3.151 -0.044 0.130 0.313 0.019 -0.637
RESID 10 (T): -0.035 -0.006 -1.084 0.784 -0.250 -0.275
RESID 11 (L): -2.677 -0.391 -0.682 0.732 0.020 -0.079
RESID 12 (I): -0.488 0.551 -0.655 1.403 2.970 -1.109
RESID 13 (N): 1.949 0.085 0.761 -0.457 -0.298 0.185
RESID 14 (V): 0.410 0.015 -0.144 0.107 0.623 0.840
RESID 15 (F): -4.088 -0.452 0.117 0.216 -0.082 -1.848
RESID 16 (H): -3.918 0.046 -0.413 -1.697 -1.888 -1.234
RESID 17 (A): 0.912 0.116 ----- -0.701 -0.441 -0.295
RESID 18 (H): -1.478 -0.026 ----- -0.787 1.228 -1.396
RESID 19 (S): ----- -0.239 ----- -1.880 0.113 -----
RESID 20 (G): -1.021 ----- ----- -0.339 ----- 0.180
RESID 21 (K): ----- -0.085 ----- -0.193 -0.483 -----
RESID 22 (E): ----- -0.320 ----- 2.977 -2.204 -----
RESID 23 (G): 2.416 ----- ----- 1.562 ----- 0.429
RESID 24 (D): 0.030 0.188 ----- -2.559 0.746 -0.263
RESID 25 (K): ----- 0.266 ----- 0.074 0.005 -----
RESID 26 (Y): 0.582 0.332 ----- 0.889 0.309 1.113
RESID 27 (K): ----- 0.391 0.663 -0.581 0.106 -----
RESID 28 (L): -1.051 0.081 4.155 0.110 0.555 -0.345
RESID 29 (S): -1.124 -0.019 0.177 0.041 -0.096 0.244
RESID 30 (K): 2.344 -0.303 -0.364 4.655 0.716 -0.047
RESID 31 (K): 0.005 -0.009 0.788 -0.916 0.457 0.268
RESID 32 (E): 0.549 -0.100 ----- 0.407 -0.741 -0.305
RESID 33 (L): 0.066 0.058 -1.385 -1.063 -1.051 0.696
RESID 34 (K): 2.557 -0.368 -1.408 0.624 -0.517 0.873
RESID 35 (E): -2.089 -0.095 -0.283 0.115 -0.696 -0.089
RESID 36 (L): 2.224 -0.443 -0.454 0.591 0.000 -0.531
RESID 37 (L): -2.732 -0.355 ----- -0.119 0.266 0.314
RESID 38 (Q): -1.419 -0.233 0.006 0.068 0.157 0.500
RESID 39 (T): -2.501 0.154 -0.360 -0.812 0.765 0.416
RESID 40 (E): -2.031 0.070 0.065 0.083 1.100 0.222
RESID 41 (L): -2.697 0.307 0.098 -0.660 0.533 -0.081
RESID 42 (S): -2.814 -0.350 -0.206 -0.016 -0.357 -0.517
RESID 43 (G): -0.289 ----- 0.601 0.186 ----- 0.008
RESID 44 (F): 3.639 0.008 -0.666 -1.054 0.310 0.675
RESID 45 (L): -3.807 -0.860 1.648 -0.374 -1.114 -0.282
RESID 46 (D): 0.051 -0.100 -0.970 -0.079 -0.217 -0.552
RESID 47 (A): -2.052 0.043 0.579 -1.211 -0.006 -0.394
RESID 48 (Q): 1.421 -0.356 -1.055 -0.070 1.125 -0.840
RESID 49 (K): -1.508 0.032 -0.392 -1.395 -0.335 -0.379
RESID 50 (D): 2.455 0.048 0.201 1.035 0.158 0.035
RESID 51 (V): 0.086 -0.035 0.725 1.060 -1.250 0.487
RESID 52 (D): 0.013 0.092 ----- 0.638 0.010 -0.276
RESID 53 (A): -3.256 -0.114 -0.184 0.595 1.395 0.164
RESID 54 (V): -3.186 -0.007 -0.196 -1.349 0.237 -0.923
RESID 55 (D): 1.619 -0.104 -0.071 0.228 0.963 0.394
RESID 56 (K): -4.275 -0.163 0.298 0.782 0.456 0.789
RESID 57 (V): -1.453 0.183 -0.358 -0.869 0.386 -1.301
RESID 58 (M): -1.760 0.225 1.579 -2.480 0.606 0.353
RESID 59 (K): -1.300 0.093 ----- -0.055 0.707 0.165
RESID 60 (E): 0.947 -0.160 ----- -0.031 0.666 -0.713
RESID 61 (L): -4.207 0.088 -3.161 -1.099 -0.489 -0.614
RESID 62 (D): -2.815 0.093 -2.037 -1.754 1.474 -1.230
RESID 63 (E): -0.104 0.037 ----- -1.440 0.368 -0.641
RESID 64 (N): 2.385 0.119 0.654 -0.662 -0.723 0.148
RESID 65 (G): -0.319 ----- -0.495 2.473 ----- -0.098
RESID 66 (D): -3.288 0.428 0.452 -1.839 -0.009 0.170
RESID 67 (G): 3.475 ----- 0.041 -0.597 ----- 0.113
RESID 68 (E): -2.964 -0.155 0.800 -0.838 1.284 0.555
RESID 69 (V): -4.142 -0.064 1.018 0.273 -1.479 -0.214
RESID 70 (D): -6.232 0.121 -0.469 -1.132 -1.286 -0.152
RESID 71 (F): -0.937 -0.660 -0.531 1.113 0.081 0.267
RESID 72 (Q): -1.224 -0.086 -0.861 -0.376 -0.028 -0.240
RESID 73 (E): -0.192 0.424 ----- -3.962 2.473 -0.288
RESID 74 (Y): ----- -0.018 ----- -0.446 -0.759 -----
RESID 75 (V): 4.264 -0.023 -0.222 -0.142 -0.186 -0.003
RESID 76 (V): 0.580 -0.098 1.544 0.997 -0.131 0.322
RESID 77 (L): 1.578 0.221 1.091 0.124 -0.318 -0.251
RESID 78 (V): 3.668 -0.213 2.584 0.941 0.145 0.505
RESID 79 (A): 2.488 0.060 -0.042 0.714 -0.612 0.531
RESID 80 (A): -0.493 0.178 2.523 0.225 -0.418 -0.877
RESID 81 (L): 0.535 0.234 -1.184 -0.465 0.635 0.422
RESID 82 (T): 3.686 0.550 0.506 1.183 -0.777 0.461
RESID 83 (V): 1.893 -0.013 0.943 2.166 0.772 -0.369
RESID 84 (A): -2.495 0.277 0.498 -0.424 -0.846 -1.089
RESID 85 (M): 4.639 -0.388 ----- 2.281 1.902 0.536
RESID 86 (N): -0.719 -0.580 -1.218 0.716 1.401 -0.569
RESID 87 (N): -1.923 -0.397 -0.483 -0.455 -0.901 -0.620
RESID 88 (F): -2.027 0.215 -0.541 -1.280 0.499 -0.196
RESID 89 (F): -2.446 0.268 0.447 -2.640 1.389 -0.471
RESID 90 (W): -0.788 0.189 -0.948 -1.077 0.452 1.001
RESID 91 (E): 4.505 0.196 0.320 0.991 -0.590 -0.464
RESID 92 (N): 1.910 0.178 0.388 0.497 -1.329 -0.034
DATA CS_STAT_INFO N RMS: 2.384 ppm Count: 85 Average Difference: 0.397 +/- 2.365 ppm
DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 96 Average Difference: 0.014 +/- 0.255 ppm
DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 72 Average Difference: -0.007 +/- 1.055 ppm
DATA CS_STAT_INFO CA RMS: 1.271 ppm Count: 91 Average Difference: 0.033 +/- 1.278 ppm
DATA CS_STAT_INFO CB RMS: 0.964 ppm Count: 86 Average Difference: -0.170 +/- 0.954 ppm
DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 85 Average Difference: 0.100 +/- 0.605 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 117.741 -0.487
RESID 2 (S): HA 4.737 4.737 4.426 0.311
RESID 2 (S): C 175.320 175.320 175.817 -0.497
RESID 2 (S): CA 57.476 57.476 57.797 -0.321
RESID 2 (S): CB 64.594 64.594 64.347 0.247
RESID 2 (S): H 8.686 8.686 8.401 0.285
RESID 3 (E): N 124.640 124.640 121.293 3.347
RESID 3 (E): HA 4.108 4.108 4.051 0.057
RESID 3 (E): C 178.972 178.972 178.689 0.283
RESID 3 (E): CA 60.375 60.375 59.954 0.421
RESID 3 (E): CB 29.744 29.744 29.114 0.630
RESID 3 (E): H 9.242 9.242 8.809 0.433
RESID 4 (L): N 119.682 119.682 119.543 0.139
RESID 4 (L): HA 3.952 3.952 4.118 -0.166
RESID 4 (L): C 178.027 178.027 179.257 -1.230
RESID 4 (L): CA 58.179 58.179 57.785 0.394
RESID 4 (L): CB 42.308 42.308 40.591 1.717
RESID 4 (L): H 8.952 8.952 8.334 0.618
RESID 5 (E): N 118.542 118.542 119.354 -0.812
RESID 5 (E): HA 3.792 3.792 4.021 -0.229
RESID 5 (E): C 178.389 178.389 179.306 -0.917
RESID 5 (E): CA 60.051 60.051 59.703 0.348
RESID 5 (E): CB 29.983 29.983 29.425 0.558
RESID 5 (E): H 7.968 7.968 8.116 -0.148
RESID 6 (T): N 114.278 114.278 117.069 -2.791
RESID 6 (T): HA 4.015 4.015 4.062 -0.047
RESID 6 (T): C 176.990 176.990 176.995 -0.005
RESID 6 (T): CA 66.450 66.450 66.839 -0.389
RESID 6 (T): CB 68.637 68.637 68.645 -0.008
RESID 6 (T): H 8.177 8.177 7.788 0.389
RESID 7 (A): N 126.659 126.659 126.653 0.006
RESID 7 (A): HA 4.163 4.163 4.084 0.079
RESID 7 (A): C 179.338 179.338 179.709 -0.371
RESID 7 (A): CA 55.815 55.815 55.280 0.535
RESID 7 (A): CB 18.184 18.184 18.292 -0.108
RESID 7 (A): H 8.166 8.166 8.979 -0.813
RESID 8 (M): N 117.727 117.727 117.194 0.533
RESID 8 (M): HA 3.731 3.731 4.278 -0.547
RESID 8 (M): C 178.071 178.071 179.084 -1.013
RESID 8 (M): CA 60.447 60.447 57.201 3.246
RESID 8 (M): CB 34.928 34.928 31.438 3.490
RESID 8 (M): H 8.090 8.090 8.731 -0.641
RESID 9 (E): N 117.303 117.303 120.404 -3.101
RESID 9 (E): HA 3.907 3.907 3.963 -0.056
RESID 9 (E): C 179.261 179.261 178.964 0.297
RESID 9 (E): CA 60.030 60.030 59.666 0.364
RESID 9 (E): CB 29.499 29.499 29.456 0.043
RESID 9 (E): H 8.603 8.603 8.866 -0.263
RESID 10 (T): N 117.583 117.583 118.203 -0.620
RESID 10 (T): HA 4.088 4.088 4.062 0.026
RESID 10 (T): C 175.758 175.758 176.599 -0.841
RESID 10 (T): CA 67.439 67.439 67.542 -0.103
RESID 10 (T): CB 68.014 68.014 68.433 -0.419
RESID 10 (T): H 8.483 8.483 8.841 -0.358
RESID 11 (L): N 119.623 119.623 121.951 -2.328
RESID 11 (L): HA 3.970 3.970 4.284 -0.314
RESID 11 (L): C 178.935 178.935 179.294 -0.359
RESID 11 (L): CA 59.175 59.175 58.354 0.821
RESID 11 (L): CB 41.861 41.861 41.669 0.192
RESID 11 (L): H 8.013 8.013 8.004 0.009
RESID 12 (I): N 119.751 119.751 120.422 -0.671
RESID 12 (I): HA 3.993 3.993 3.464 0.529
RESID 12 (I): C 177.717 177.717 178.088 -0.371
RESID 12 (I): CA 65.748 65.748 64.116 1.632
RESID 12 (I): CB 39.266 39.266 36.289 2.977
RESID 12 (I): H 7.708 7.708 8.571 -0.863
RESID 13 (N): N 121.260 121.260 119.615 1.645
RESID 13 (N): HA 4.567 4.567 4.601 -0.034
RESID 13 (N): C 178.941 178.941 178.295 0.646
RESID 13 (N): CA 56.339 56.339 56.647 -0.308
RESID 13 (N): CB 38.094 38.094 38.344 -0.250
RESID 13 (N): H 9.125 9.125 8.876 0.249
RESID 14 (V): N 120.868 120.868 118.248 2.620
RESID 14 (V): HA 3.867 3.867 3.832 0.035
RESID 14 (V): C 177.827 177.827 177.603 0.224
RESID 14 (V): CA 66.715 66.715 66.826 -0.111
RESID 14 (V): CB 31.902 31.902 31.529 0.373
RESID 14 (V): H 8.965 8.965 8.352 0.613
RESID 15 (F): N 117.672 117.672 122.181 -4.509
RESID 15 (F): HA 3.446 3.446 3.881 -0.434
RESID 15 (F): C 177.713 177.713 177.156 0.557
RESID 15 (F): CA 62.441 62.441 62.690 -0.249
RESID 15 (F): CB 39.181 39.181 39.294 -0.113
RESID 15 (F): H 6.968 6.968 8.729 -1.761
RESID 16 (H): N 115.122 115.122 119.284 -4.162
RESID 16 (H): HA 4.369 4.369 4.348 0.021
RESID 16 (H): C 176.987 176.987 177.834 -0.847
RESID 16 (H): CA 58.413 58.413 59.114 -0.701
RESID 16 (H): CB 28.260 28.260 29.247 -0.987
RESID 16 (H): H 8.020 8.020 9.181 -1.161
RESID 17 (A): N 122.533 122.533 122.668 -0.135
RESID 17 (A): HA 4.117 4.117 3.943 0.174
RESID 17 (A): CA 54.064 54.064 55.279 -1.214
RESID 17 (A): CB 17.908 17.908 18.016 -0.108
RESID 17 (A): H 8.282 8.282 8.786 -0.504
RESID 18 (H): N 113.127 113.127 116.928 -3.801
RESID 18 (H): HA 4.408 4.408 4.312 0.096
RESID 18 (H): CA 57.248 57.248 59.545 -2.297
RESID 18 (H): CB 31.262 31.262 29.729 1.533
RESID 18 (H): H 7.124 7.124 8.759 -1.635
RESID 19 (S): HA 3.963 3.963 4.255 -0.292
RESID 19 (S): CA 59.969 59.969 61.946 -1.977
RESID 19 (S): CB 62.416 62.416 62.837 -0.421
RESID 20 (G): N 107.243 107.243 107.337 -0.094
RESID 20 (G): CA 46.114 46.114 46.104 0.010
RESID 20 (G): H 7.915 7.915 8.223 -0.308
RESID 21 (K): HA 3.957 3.957 4.497 -0.540
RESID 21 (K): CA 58.045 58.045 56.718 1.327
RESID 21 (K): CB 31.937 31.937 33.212 -1.275
RESID 22 (E): HA 4.042 4.042 4.455 -0.413
RESID 22 (E): CA 58.755 58.755 56.283 2.472
RESID 22 (E): CB 30.184 30.184 31.262 -1.078
RESID 23 (G): N 111.113 111.113 107.981 3.132
RESID 23 (G): CA 46.790 46.790 43.756 3.034
RESID 23 (G): H 8.435 8.435 7.438 0.997
RESID 24 (D): N 123.994 123.994 118.906 5.088
RESID 24 (D): HA 4.496 4.496 4.568 -0.072
RESID 24 (D): CA 54.286 54.286 53.345 0.941
RESID 24 (D): CB 42.002 42.002 42.220 -0.218
RESID 24 (D): H 8.501 8.501 8.388 0.113
RESID 25 (K): HA 4.442 4.442 3.968 0.474
RESID 25 (K): CA 56.523 56.523 57.806 -1.283
RESID 25 (K): CB 33.271 33.271 31.974 1.297
RESID 26 (Y): N 119.967 119.967 115.150 4.817
RESID 26 (Y): HA 4.792 4.792 4.847 -0.055
RESID 26 (Y): CA 57.019 57.019 56.520 0.499
RESID 26 (Y): CB 38.431 38.431 39.068 -0.637
RESID 26 (Y): H 8.712 8.712 7.014 1.698
RESID 27 (K): HA 5.299 5.299 4.946 0.353
RESID 27 (K): C 174.308 174.308 173.443 0.865
RESID 27 (K): CA 54.365 54.365 55.152 -0.787
RESID 27 (K): CB 37.394 37.394 37.467 -0.073
RESID 28 (L): N 121.194 121.194 123.073 -1.879
RESID 28 (L): HA 4.720 4.720 4.604 0.116
RESID 28 (L): C 178.895 178.895 174.754 4.141
RESID 28 (L): CA 52.968 52.968 53.013 -0.045
RESID 28 (L): CB 46.211 46.211 45.504 0.707
RESID 28 (L): H 8.632 8.632 9.211 -0.579
RESID 29 (S): N 119.705 119.705 121.346 -1.641
RESID 29 (S): HA 4.987 4.987 4.670 0.317
RESID 29 (S): C 175.742 175.742 175.303 0.439
RESID 29 (S): CA 57.873 57.873 57.648 0.225
RESID 29 (S): CB 64.531 64.531 64.849 -0.318
RESID 29 (S): H 8.901 8.901 8.788 0.113
RESID 30 (K): N 124.208 124.208 120.890 3.318
RESID 30 (K): HA 3.814 3.814 4.137 -0.323
RESID 30 (K): C 178.469 178.469 178.502 -0.033
RESID 30 (K): CA 61.433 61.433 57.748 3.684
RESID 30 (K): CB 32.269 32.269 31.284 0.985
RESID 30 (K): H 8.836 8.836 9.029 -0.193
RESID 31 (K): N 119.570 119.570 119.737 -0.167
RESID 31 (K): HA 4.046 4.046 4.102 -0.056
RESID 31 (K): C 179.409 179.409 178.091 1.318
RESID 31 (K): CA 59.223 59.223 59.867 -0.644
RESID 31 (K): CB 32.386 32.386 32.184 0.202
RESID 31 (K): H 8.597 8.597 8.210 0.387
RESID 32 (E): N 119.551 119.551 119.899 -0.348
RESID 32 (E): HA 4.046 4.046 4.037 0.009
RESID 32 (E): CA 58.998 58.998 58.898 0.101
RESID 32 (E): CB 28.470 28.470 29.282 -0.812
RESID 32 (E): H 7.442 7.442 7.677 -0.235
RESID 33 (L): N 121.725 121.725 120.285 1.440
RESID 33 (L): HA 4.068 4.068 4.019 0.049
RESID 33 (L): C 177.279 177.279 178.452 -1.173
RESID 33 (L): CA 57.396 57.396 58.332 -0.936
RESID 33 (L): CB 40.585 40.585 41.711 -1.126
RESID 33 (L): H 8.579 8.579 8.533 0.046
RESID 34 (K): N 120.543 120.543 118.327 2.216
RESID 34 (K): HA 3.636 3.636 4.102 -0.466
RESID 34 (K): C 177.868 177.868 178.856 -0.988
RESID 34 (K): CA 60.704 60.704 59.094 1.610
RESID 34 (K): CB 31.870 31.870 32.269 -0.399
RESID 34 (K): H 8.618 8.618 7.651 0.967
RESID 35 (E): N 117.340 117.340 120.756 -3.416
RESID 35 (E): HA 4.007 4.007 4.081 -0.074
RESID 35 (E): C 179.008 179.008 179.347 -0.339
RESID 35 (E): CA 59.366 59.366 59.262 0.104
RESID 35 (E): CB 29.195 29.195 29.451 -0.257
RESID 35 (E): H 7.713 7.713 8.466 -0.753
RESID 36 (L): N 122.745 122.745 121.325 1.420
RESID 36 (L): HA 4.013 4.013 4.093 -0.080
RESID 36 (L): C 178.646 178.646 178.398 0.248
RESID 36 (L): CA 58.376 58.376 58.451 -0.075
RESID 36 (L): CB 41.888 41.888 40.913 0.975
RESID 36 (L): H 8.150 8.150 8.649 -0.499
RESID 37 (L): N 118.881 118.881 120.688 -1.807
RESID 37 (L): HA 3.748 3.748 4.022 -0.274
RESID 37 (L): CA 58.361 58.361 58.508 -0.147
RESID 37 (L): CB 41.413 41.413 41.160 0.253
RESID 37 (L): H 8.495 8.495 8.136 0.359
RESID 38 (Q): N 115.311 115.311 117.621 -2.310
RESID 38 (Q): HA 3.789 3.789 4.044 -0.255
RESID 38 (Q): C 177.826 177.826 178.234 -0.408
RESID 38 (Q): CA 58.860 58.860 58.834 0.026
RESID 38 (Q): CB 28.321 28.321 28.275 0.046
RESID 38 (Q): H 8.348 8.348 8.356 -0.008
RESID 39 (T): N 112.151 112.151 117.315 -5.164
RESID 39 (T): HA 4.186 4.186 3.959 0.227
RESID 39 (T): C 177.166 177.166 177.276 -0.110
RESID 39 (T): CA 65.284 65.284 67.061 -1.777
RESID 39 (T): CB 69.179 69.179 68.748 0.431
RESID 39 (T): H 7.872 7.872 8.299 -0.427
RESID 40 (E): N 119.602 119.602 121.104 -1.502
RESID 40 (E): HA 4.366 4.366 4.294 0.072
RESID 40 (E): C 178.228 178.228 178.632 -0.404
RESID 40 (E): CA 58.623 58.623 58.415 0.208
RESID 40 (E): CB 30.934 30.934 29.918 1.016
RESID 40 (E): H 8.713 8.713 8.865 -0.152
RESID 41 (L): N 118.018 118.018 120.778 -2.760
RESID 41 (L): HA 5.132 5.132 4.750 0.382
RESID 41 (L): C 176.993 176.993 177.124 -0.131
RESID 41 (L): CA 52.819 52.819 53.655 -0.836
RESID 41 (L): CB 41.962 41.962 40.819 1.143
RESID 41 (L): H 8.243 8.243 8.271 -0.028
RESID 42 (S): N 114.483 114.483 117.146 -2.663
RESID 42 (S): HA 3.950 3.950 4.312 -0.362
RESID 42 (S): C 176.651 176.651 176.810 -0.159
RESID 42 (S): CA 62.225 62.225 62.219 0.006
RESID 42 (S): CB 62.675 62.675 62.839 -0.164
RESID 42 (S): H 7.019 7.019 7.570 -0.551
RESID 43 (G): N 109.381 109.381 109.555 -0.174
RESID 43 (G): C 176.476 176.476 175.747 0.729
RESID 43 (G): CA 47.019 47.019 47.107 -0.088
RESID 43 (G): H 8.666 8.666 8.557 0.109
RESID 44 (F): N 124.390 124.390 121.598 2.792
RESID 44 (F): HA 4.327 4.327 4.628 -0.301
RESID 44 (F): C 176.516 176.516 178.070 -1.554
RESID 44 (F): CA 60.094 60.094 60.684 -0.589
RESID 44 (F): CB 39.224 39.224 38.882 0.342
RESID 44 (F): H 8.226 8.226 7.739 0.487
RESID 45 (L): N 117.156 117.156 120.979 -3.823
RESID 45 (L): HA 3.418 3.418 3.940 -0.522
RESID 45 (L): C 179.673 179.673 177.550 2.123
RESID 45 (L): CA 57.522 57.522 58.047 -0.525
RESID 45 (L): CB 40.614 40.614 41.852 -1.238
RESID 45 (L): H 8.627 8.627 8.857 -0.230
RESID 46 (D): N 117.663 117.663 117.544 0.119
RESID 46 (D): HA 4.345 4.345 4.404 -0.059
RESID 46 (D): C 177.844 177.844 179.005 -1.161
RESID 46 (D): CA 56.784 56.784 56.936 -0.152
RESID 46 (D): CB 41.130 41.130 41.175 -0.045
RESID 46 (D): H 7.933 7.933 8.514 -0.581
RESID 47 (A): N 119.795 119.795 122.094 -2.299
RESID 47 (A): HA 4.203 4.203 4.126 0.077
RESID 47 (A): C 179.300 179.300 178.632 0.668
RESID 47 (A): CA 53.362 53.362 54.559 -1.197
RESID 47 (A): CB 19.011 19.011 19.106 -0.095
RESID 47 (A): H 7.380 7.380 7.918 -0.538
RESID 48 (Q): N 115.955 115.955 113.920 2.035
RESID 48 (Q): HA 4.270 4.270 4.511 -0.241
RESID 48 (Q): C 175.355 175.355 176.155 -0.800
RESID 48 (Q): CA 54.026 54.026 54.343 -0.317
RESID 48 (Q): CB 28.560 28.560 27.270 1.290
RESID 48 (Q): H 7.369 7.369 7.965 -0.596
RESID 49 (K): N 119.402 119.402 122.681 -3.279
RESID 49 (K): HA 4.016 4.016 3.997 0.019
RESID 49 (K): C 176.255 176.255 177.704 -1.449
RESID 49 (K): CA 58.184 58.184 60.064 -1.880
RESID 49 (K): CB 32.103 32.103 32.124 -0.021
RESID 49 (K): H 7.152 7.152 7.611 -0.459
RESID 50 (D): N 117.172 117.172 118.210 -1.038
RESID 50 (D): HA 4.595 4.595 4.417 0.178
RESID 50 (D): C 175.916 175.916 177.283 -1.367
RESID 50 (D): CA 54.217 54.217 56.288 -2.071
RESID 50 (D): CB 40.309 40.309 39.803 0.506
RESID 50 (D): H 8.338 8.338 8.339 -0.001
RESID 51 (V): N 121.648 121.648 118.342 3.306
RESID 51 (V): HA 3.997 3.997 3.781 0.216
RESID 51 (V): C 177.128 177.128 177.180 -0.052
RESID 51 (V): CA 62.404 62.404 63.970 -1.566
RESID 51 (V): CB 31.921 31.921 32.173 -0.252
RESID 51 (V): H 7.604 7.604 7.388 0.216
RESID 52 (D): N 129.202 129.202 119.516 9.686
RESID 52 (D): HA 4.273 4.273 4.104 0.169
RESID 52 (D): CA 58.183 58.183 57.264 0.918
RESID 52 (D): CB 40.935 40.935 39.538 1.397
RESID 52 (D): H 8.702 8.702 8.183 0.519
RESID 53 (A): N 118.401 118.401 121.866 -3.465
RESID 53 (A): HA 4.012 4.012 3.894 0.118
RESID 53 (A): C 179.448 179.448 178.533 0.915
RESID 53 (A): CA 55.053 55.053 55.108 -0.055
RESID 53 (A): CB 19.364 19.364 18.585 0.779
RESID 53 (A): H 8.478 8.478 8.093 0.385
RESID 54 (V): N 115.050 115.050 118.235 -3.185
RESID 54 (V): HA 3.542 3.542 3.565 -0.023
RESID 54 (V): C 177.000 177.000 176.971 0.029
RESID 54 (V): CA 65.220 65.220 66.166 -0.946
RESID 54 (V): CB 32.059 32.059 31.664 0.395
RESID 54 (V): H 6.988 6.988 8.130 -1.142
RESID 55 (D): N 120.834 120.834 119.588 1.246
RESID 55 (D): HA 4.278 4.278 4.331 -0.053
RESID 55 (D): C 178.307 178.307 178.551 -0.244
RESID 55 (D): CA 57.623 57.623 57.566 0.058
RESID 55 (D): CB 41.777 41.777 40.709 1.067
RESID 55 (D): H 8.157 8.157 8.136 0.021
RESID 56 (K): N 115.672 115.672 119.514 -3.842
RESID 56 (K): HA 3.888 3.888 4.052 -0.164
RESID 56 (K): C 179.372 179.372 179.080 0.292
RESID 56 (K): CA 59.608 59.608 58.509 1.099
RESID 56 (K): CB 32.378 32.378 32.035 0.343
RESID 56 (K): H 8.348 8.348 7.771 0.577
RESID 57 (V): N 118.238 118.238 121.159 -2.921
RESID 57 (V): HA 3.729 3.729 3.569 0.160
RESID 57 (V): C 177.541 177.541 178.297 -0.756
RESID 57 (V): CA 65.702 65.702 66.573 -0.871
RESID 57 (V): CB 31.918 31.918 31.506 0.412
RESID 57 (V): H 7.003 7.003 8.691 -1.688
RESID 58 (M): N 115.998 115.998 118.035 -2.037
RESID 58 (M): HA 4.313 4.313 4.114 0.199
RESID 58 (M): C 179.857 179.857 178.650 1.207
RESID 58 (M): CA 56.717 56.717 57.833 -1.116
RESID 58 (M): CB 32.366 32.366 31.274 1.092
RESID 58 (M): H 7.836 7.836 8.340 -0.504
RESID 59 (K): N 119.682 119.682 120.898 -1.216
RESID 59 (K): HA 4.088 4.088 4.002 0.086
RESID 59 (K): CA 59.442 59.442 59.390 0.052
RESID 59 (K): CB 32.504 32.504 31.903 0.601
RESID 59 (K): H 8.619 8.619 8.677 -0.058
RESID 60 (E): N 119.917 119.917 119.762 0.155
RESID 60 (E): HA 3.936 3.936 4.019 -0.083
RESID 60 (E): CA 59.240 59.240 59.316 -0.076
RESID 60 (E): CB 30.089 30.089 29.201 0.888
RESID 60 (E): H 7.721 7.721 8.430 -0.709
RESID 61 (L): N 116.614 116.614 120.029 -3.415
RESID 61 (L): HA 4.023 4.023 4.093 -0.070
RESID 61 (L): C 175.845 175.845 179.173 -3.328
RESID 61 (L): CA 56.515 56.515 58.062 -1.547
RESID 61 (L): CB 41.218 41.218 40.933 0.285
RESID 61 (L): H 7.429 7.429 7.952 -0.523
RESID 62 (D): N 116.147 116.147 120.847 -4.700
RESID 62 (D): HA 4.523 4.523 4.345 0.178
RESID 62 (D): C 177.790 177.790 178.864 -1.074
RESID 62 (D): CA 55.426 55.426 57.607 -2.181
RESID 62 (D): CB 41.880 41.880 40.796 1.084
RESID 62 (D): H 7.423 7.423 8.704 -1.281
RESID 63 (E): N 119.660 119.660 118.796 0.864
RESID 63 (E): HA 4.136 4.136 4.037 0.099
RESID 63 (E): CA 57.377 57.377 59.218 -1.841
RESID 63 (E): CB 29.989 29.989 29.085 0.904
RESID 63 (E): H 7.837 7.837 8.837 -1.000
RESID 64 (N): N 118.376 118.376 116.766 1.610
RESID 64 (N): HA 4.862 4.862 4.682 0.180
RESID 64 (N): C 176.216 176.216 176.884 -0.668
RESID 64 (N): CA 52.688 52.688 53.195 -0.507
RESID 64 (N): CB 38.185 38.185 38.105 0.080
RESID 64 (N): H 8.012 8.012 7.847 0.165
RESID 65 (G): N 107.248 107.248 108.861 -1.613
RESID 65 (G): C 173.971 173.971 175.257 -1.286
RESID 65 (G): CA 47.136 47.136 45.630 1.506
RESID 65 (G): H 7.989 7.989 8.543 -0.554
RESID 66 (D): N 116.989 116.989 121.014 -4.025
RESID 66 (D): HA 4.788 4.788 4.482 0.306
RESID 66 (D): C 177.289 177.289 176.961 0.328
RESID 66 (D): CA 54.166 54.166 55.975 -1.809
RESID 66 (D): CB 40.987 40.987 40.899 0.088
RESID 66 (D): H 8.233 8.233 7.655 0.578
RESID 67 (G): N 108.642 108.642 106.460 2.182
RESID 67 (G): C 172.757 172.757 172.449 0.308
RESID 67 (G): CA 45.216 45.216 44.970 0.246
RESID 67 (G): H 8.274 8.274 7.415 0.859
RESID 68 (E): N 118.614 118.614 118.782 -0.168
RESID 68 (E): HA 4.955 4.955 4.514 0.441
RESID 68 (E): C 175.881 175.881 175.188 0.693
RESID 68 (E): CA 55.365 55.365 55.504 -0.139
RESID 68 (E): CB 33.488 33.488 32.456 1.032
RESID 68 (E): H 8.404 8.404 8.236 0.168
RESID 69 (V): N 117.572 117.572 120.982 -3.410
RESID 69 (V): HA 4.765 4.765 4.648 0.117
RESID 69 (V): C 174.820 174.820 173.924 0.896
RESID 69 (V): CA 59.951 59.951 59.984 -0.034
RESID 69 (V): CB 34.352 34.352 35.262 -0.910
RESID 69 (V): H 9.167 9.167 8.961 0.206
RESID 70 (D): N 122.616 122.616 128.651 -6.035
RESID 70 (D): HA 5.214 5.214 5.344 -0.130
RESID 70 (D): C 175.822 175.822 176.717 -0.895
RESID 70 (D): CA 51.376 51.376 52.212 -0.836
RESID 70 (D): CB 42.192 42.192 42.765 -0.573
RESID 70 (D): H 8.292 8.292 9.697 -1.405
RESID 71 (F): N 119.243 119.243 119.412 -0.169
RESID 71 (F): HA 2.751 2.751 3.639 -0.888
RESID 71 (F): C 176.387 176.387 177.106 -0.719
RESID 71 (F): CA 62.965 62.965 62.058 0.907
RESID 71 (F): CB 39.141 39.141 39.227 -0.086
RESID 71 (F): H 8.889 8.889 8.356 0.533
RESID 72 (Q): N 116.655 116.655 117.411 -0.756
RESID 72 (Q): HA 3.708 3.708 3.773 -0.065
RESID 72 (Q): C 177.102 177.102 178.414 -1.312
RESID 72 (Q): CA 59.275 59.275 59.604 -0.329
RESID 72 (Q): CB 28.167 28.167 28.394 -0.227
RESID 72 (Q): H 8.021 8.021 9.307 -1.286
RESID 73 (E): N 119.195 119.195 119.672 -0.477
RESID 73 (E): HA 4.493 4.493 4.037 0.456
RESID 73 (E): CA 55.179 55.179 59.349 -4.170
RESID 73 (E): CB 31.814 31.814 29.377 2.438
RESID 73 (E): H 8.066 8.066 7.924 0.142
RESID 74 (Y): HA 4.086 4.086 4.157 -0.071
RESID 74 (Y): CA 60.497 60.497 60.798 -0.301
RESID 74 (Y): CB 37.826 37.826 38.683 -0.857
RESID 75 (V): N 120.072 120.072 115.613 4.459
RESID 75 (V): HA 2.983 2.983 2.957 0.026
RESID 75 (V): C 177.295 177.295 177.347 -0.052
RESID 75 (V): CA 65.692 65.692 65.821 -0.129
RESID 75 (V): CB 30.618 30.618 30.922 -0.305
RESID 75 (V): H 8.291 8.291 8.243 0.048
RESID 76 (V): N 121.367 121.367 120.623 0.744
RESID 76 (V): HA 3.520 3.520 3.500 0.020
RESID 76 (V): C 178.847 178.847 177.226 1.621
RESID 76 (V): CA 66.553 66.553 65.960 0.593
RESID 76 (V): CB 31.388 31.388 31.598 -0.209
RESID 76 (V): H 7.571 7.571 7.352 0.219
RESID 77 (L): N 123.054 123.054 120.846 2.208
RESID 77 (L): HA 4.129 4.129 3.988 0.141
RESID 77 (L): C 179.065 179.065 177.926 1.139
RESID 77 (L): CA 58.492 58.492 58.218 0.274
RESID 77 (L): CB 41.296 41.296 41.441 -0.145
RESID 77 (L): H 7.360 7.360 7.369 -0.009
RESID 78 (V): N 119.163 119.163 117.149 2.014
RESID 78 (V): HA 3.273 3.273 3.604 -0.331
RESID 78 (V): C 180.217 180.217 177.766 2.451
RESID 78 (V): CA 67.270 67.270 65.024 2.246
RESID 78 (V): CB 31.181 31.181 29.917 1.264
RESID 78 (V): H 8.192 8.192 7.303 0.889
RESID 79 (A): N 125.884 125.884 123.712 2.172
RESID 79 (A): HA 3.797 3.797 3.804 -0.007
RESID 79 (A): C 178.708 178.708 179.010 -0.302
RESID 79 (A): CA 55.891 55.891 55.361 0.530
RESID 79 (A): CB 17.363 17.363 17.757 -0.394
RESID 79 (A): H 9.067 9.067 8.570 0.497
RESID 80 (A): N 121.108 121.108 121.573 -0.465
RESID 80 (A): HA 4.124 4.124 3.924 0.200
RESID 80 (A): C 182.175 182.175 179.641 2.534
RESID 80 (A): CA 55.423 55.423 55.190 0.233
RESID 80 (A): CB 17.669 17.669 18.064 -0.395
RESID 80 (A): H 7.776 7.776 8.625 -0.849
RESID 81 (L): N 118.519 118.519 118.424 0.095
RESID 81 (L): HA 4.118 4.118 3.889 0.230
RESID 81 (L): C 177.959 177.959 179.446 -1.487
RESID 81 (L): CA 57.489 57.489 57.848 -0.359
RESID 81 (L): CB 42.169 42.169 41.613 0.556
RESID 81 (L): H 8.097 8.097 7.853 0.244
RESID 82 (T): N 119.572 119.572 115.997 3.575
RESID 82 (T): HA 3.777 3.777 3.230 0.547
RESID 82 (T): C 176.911 176.911 176.524 0.387
RESID 82 (T): CA 68.058 68.058 67.501 0.557
RESID 82 (T): CB 67.402 67.402 68.373 -0.971
RESID 82 (T): H 8.537 8.537 8.229 0.308
RESID 83 (V): N 123.805 123.805 121.789 2.016
RESID 83 (V): HA 3.730 3.730 3.693 0.037
RESID 83 (V): C 177.787 177.787 176.850 0.937
RESID 83 (V): CA 67.394 67.394 66.074 1.320
RESID 83 (V): CB 31.691 31.691 31.449 0.242
RESID 83 (V): H 8.283 8.283 8.707 -0.424
RESID 84 (A): N 121.134 121.134 122.953 -1.819
RESID 84 (A): HA 4.236 4.236 3.959 0.277
RESID 84 (A): C 180.511 180.511 179.375 1.136
RESID 84 (A): CA 55.175 55.175 55.402 -0.227
RESID 84 (A): CB 17.427 17.427 18.231 -0.804
RESID 84 (A): H 7.466 7.466 8.440 -0.974
RESID 85 (M): N 121.755 121.755 117.542 4.213
RESID 85 (M): HA 3.796 3.796 4.155 -0.359
RESID 85 (M): CA 59.656 59.656 58.773 0.883
RESID 85 (M): CB 33.653 33.653 33.033 0.620
RESID 85 (M): H 8.549 8.549 8.364 0.185
RESID 86 (N): N 119.410 119.410 118.563 0.847
RESID 86 (N): HA 4.152 4.152 4.916 -0.764
RESID 86 (N): C 176.834 176.834 178.029 -1.195
RESID 86 (N): CA 58.062 58.062 57.086 0.976
RESID 86 (N): CB 39.930 39.930 38.952 0.978
RESID 86 (N): H 8.615 8.615 8.927 -0.312
RESID 87 (N): N 117.077 117.077 118.381 -1.304
RESID 87 (N): HA 4.446 4.446 4.830 -0.384
RESID 87 (N): C 176.906 176.906 177.334 -0.428
RESID 87 (N): CA 55.602 55.602 56.117 -0.515
RESID 87 (N): CB 37.576 37.576 38.061 -0.485
RESID 87 (N): H 8.286 8.286 8.904 -0.618
RESID 88 (F): N 119.698 119.698 121.064 -1.366
RESID 88 (F): HA 4.478 4.478 4.193 0.285
RESID 88 (F): C 177.057 177.057 177.261 -0.204
RESID 88 (F): CA 59.546 59.546 61.397 -1.851
RESID 88 (F): CB 39.611 39.611 38.630 0.981
RESID 88 (F): H 7.909 7.909 7.558 0.351
RESID 89 (F): N 116.219 116.219 117.832 -1.613
RESID 89 (F): HA 4.210 4.210 3.836 0.374
RESID 89 (F): C 177.637 177.637 177.396 0.241
RESID 89 (F): CA 58.752 58.752 60.985 -2.233
RESID 89 (F): CB 39.781 39.781 37.889 1.893
RESID 89 (F): H 8.049 8.049 7.524 0.525
RESID 90 (W): N 117.712 117.712 118.038 -0.326
RESID 90 (W): HA 4.528 4.528 4.486 0.042
RESID 90 (W): C 176.741 176.741 177.821 -1.080
RESID 90 (W): CA 58.109 58.109 59.373 -1.264
RESID 90 (W): CB 29.720 29.720 29.281 0.439
RESID 90 (W): H 8.257 8.257 7.381 0.876
RESID 91 (E): N 120.493 120.493 116.757 3.736
RESID 91 (E): HA 4.428 4.428 4.209 0.219
RESID 91 (E): C 176.393 176.393 177.208 -0.815
RESID 91 (E): CA 57.193 57.193 58.377 -1.184
RESID 91 (E): CB 29.850 29.850 30.466 -0.616
RESID 91 (E): H 7.988 7.988 8.548 -0.560
RESID 92 (N): N 119.006 119.006 117.567 1.439
RESID 92 (N): HA 4.787 4.787 4.875 -0.088
RESID 92 (N): C 174.284 174.284 173.070 1.214
RESID 92 (N): CA 53.198 53.198 52.510 0.688
RESID 92 (N): CB 39.233 39.233 40.190 -0.957
RESID 92 (N): H 8.203 8.203 8.175 0.028
N HA C CA CB H
RESID 3 (E): 3.347 0.057 0.283 0.421 0.630 0.433
RESID 4 (L): 0.139 -0.166 -1.230 0.394 1.717 0.618
RESID 5 (E): -0.812 -0.229 -0.917 0.348 0.558 -0.148
RESID 6 (T): -2.791 -0.047 -0.005 -0.389 -0.008 0.389
RESID 7 (A): 0.006 0.079 -0.371 0.535 -0.108 -0.813
RESID 8 (M): 0.533 -0.547 -1.013 3.246 3.490 -0.641
RESID 9 (E): -3.101 -0.056 0.297 0.364 0.043 -0.263
RESID 10 (T): -0.620 0.026 -0.841 -0.103 -0.419 -0.358
RESID 11 (L): -2.328 -0.314 -0.359 0.821 0.192 0.009
RESID 12 (I): -0.671 0.529 -0.371 1.632 2.977 -0.863
RESID 13 (N): 1.645 -0.034 0.646 -0.308 -0.250 0.249
RESID 14 (V): 2.620 0.035 0.224 -0.111 0.373 0.613
RESID 15 (F): -4.509 -0.434 0.557 -0.249 -0.113 -1.761
RESID 16 (H): -4.162 0.021 -0.847 -0.701 -0.987 -1.161
RESID 17 (A): -0.135 0.174 ----- -1.214 -0.108 -0.504
RESID 18 (H): -3.801 0.096 ----- -2.297 1.533 -1.635
RESID 19 (S): ----- -0.292 ----- -1.977 -0.421 -----
RESID 20 (G): -0.094 ----- ----- 0.010 ----- -0.308
RESID 21 (K): ----- -0.540 ----- 1.327 -1.275 -----
RESID 22 (E): ----- -0.413 ----- 2.472 -1.078 -----
RESID 23 (G): 3.132 ----- ----- 3.034 ----- 0.997
RESID 24 (D): 5.088 -0.072 ----- 0.941 -0.218 0.113
RESID 25 (K): ----- 0.474 ----- -1.283 1.297 -----
RESID 26 (Y): 4.817 -0.055 ----- 0.499 -0.637 1.698
RESID 27 (K): ----- 0.353 0.865 -0.787 -0.073 -----
RESID 28 (L): -1.879 0.116 4.141 -0.045 0.707 -0.579
RESID 29 (S): -1.641 0.317 0.439 0.225 -0.318 0.113
RESID 30 (K): 3.318 -0.323 -0.033 3.684 0.985 -0.193
RESID 31 (K): -0.167 -0.056 1.318 -0.644 0.202 0.387
RESID 32 (E): -0.348 0.009 ----- 0.101 -0.812 -0.235
RESID 33 (L): 1.440 0.049 -1.173 -0.936 -1.126 0.046
RESID 34 (K): 2.216 -0.466 -0.988 1.610 -0.399 0.967
RESID 35 (E): -3.416 -0.074 -0.339 0.104 -0.257 -0.753
RESID 36 (L): 1.420 -0.080 0.248 -0.075 0.975 -0.499
RESID 37 (L): -1.807 -0.274 ----- -0.147 0.253 0.359
RESID 38 (Q): -2.310 -0.255 -0.408 0.026 0.046 -0.008
RESID 39 (T): -5.164 0.227 -0.110 -1.777 0.431 -0.427
RESID 40 (E): -1.502 0.072 -0.404 0.208 1.016 -0.152
RESID 41 (L): -2.760 0.382 -0.131 -0.836 1.143 -0.028
RESID 42 (S): -2.663 -0.362 -0.159 0.006 -0.164 -0.551
RESID 43 (G): -0.174 ----- 0.729 -0.088 ----- 0.109
RESID 44 (F): 2.792 -0.301 -1.554 -0.589 0.342 0.487
RESID 45 (L): -3.823 -0.522 2.123 -0.525 -1.238 -0.230
RESID 46 (D): 0.119 -0.059 -1.161 -0.152 -0.045 -0.581
RESID 47 (A): -2.299 0.077 0.668 -1.197 -0.095 -0.538
RESID 48 (Q): 2.035 -0.241 -0.800 -0.317 1.290 -0.596
RESID 49 (K): -3.279 0.019 -1.449 -1.880 -0.021 -0.459
RESID 50 (D): -1.038 0.178 -1.367 -2.071 0.506 -0.001
RESID 51 (V): 3.306 0.216 -0.052 -1.566 -0.252 0.216
RESID 52 (D): 9.686 0.169 ----- 0.918 1.397 0.519
RESID 53 (A): -3.465 0.118 0.915 -0.055 0.779 0.385
RESID 54 (V): -3.185 -0.023 0.029 -0.946 0.395 -1.142
RESID 55 (D): 1.246 -0.053 -0.244 0.058 1.067 0.021
RESID 56 (K): -3.842 -0.164 0.292 1.099 0.343 0.577
RESID 57 (V): -2.921 0.160 -0.756 -0.871 0.412 -1.688
RESID 58 (M): -2.037 0.199 1.207 -1.116 1.092 -0.504
RESID 59 (K): -1.216 0.086 ----- 0.052 0.601 -0.058
RESID 60 (E): 0.155 -0.083 ----- -0.076 0.888 -0.709
RESID 61 (L): -3.415 -0.070 -3.328 -1.547 0.285 -0.523
RESID 62 (D): -4.700 0.178 -1.074 -2.181 1.084 -1.281
RESID 63 (E): 0.864 0.099 ----- -1.841 0.904 -1.000
RESID 64 (N): 1.610 0.180 -0.668 -0.507 0.080 0.165
RESID 65 (G): -1.613 ----- -1.286 1.506 ----- -0.554
RESID 66 (D): -4.025 0.306 0.328 -1.809 0.088 0.578
RESID 67 (G): 2.182 ----- 0.308 0.246 ----- 0.859
RESID 68 (E): -0.168 0.441 0.693 -0.139 1.032 0.168
RESID 69 (V): -3.410 0.117 0.896 -0.034 -0.910 0.206
RESID 70 (D): -6.035 -0.130 -0.895 -0.836 -0.573 -1.405
RESID 71 (F): -0.169 -0.888 -0.719 0.907 -0.086 0.533
RESID 72 (Q): -0.756 -0.065 -1.312 -0.329 -0.227 -1.286
RESID 73 (E): -0.477 0.456 ----- -4.170 2.438 0.142
RESID 74 (Y): ----- -0.071 ----- -0.301 -0.857 -----
RESID 75 (V): 4.459 0.026 -0.052 -0.129 -0.305 0.048
RESID 76 (V): 0.744 0.020 1.621 0.593 -0.209 0.219
RESID 77 (L): 2.208 0.141 1.139 0.274 -0.145 -0.009
RESID 78 (V): 2.014 -0.331 2.451 2.246 1.264 0.889
RESID 79 (A): 2.172 -0.007 -0.302 0.530 -0.394 0.497
RESID 80 (A): -0.465 0.200 2.534 0.233 -0.395 -0.849
RESID 81 (L): 0.095 0.230 -1.487 -0.359 0.556 0.244
RESID 82 (T): 3.575 0.547 0.387 0.557 -0.971 0.308
RESID 83 (V): 2.016 0.037 0.937 1.320 0.242 -0.424
RESID 84 (A): -1.819 0.277 1.136 -0.227 -0.804 -0.974
RESID 85 (M): 4.213 -0.359 ----- 0.883 0.620 0.185
RESID 86 (N): 0.847 -0.764 -1.195 0.976 0.978 -0.312
RESID 87 (N): -1.304 -0.384 -0.428 -0.515 -0.485 -0.618
RESID 88 (F): -1.366 0.285 -0.204 -1.851 0.981 0.351
RESID 89 (F): -1.613 0.374 0.241 -2.233 1.893 0.525
RESID 90 (W): -0.326 0.042 -1.080 -1.264 0.439 0.876
RESID 91 (E): 3.736 0.219 -0.815 -1.184 -0.616 -0.560
RESID 92 (N): 1.439 -0.088 1.214 0.688 -0.957 0.028
DATA CS_STAT_INFO N RMS: 2.771 ppm Count: 85 Average Difference: 0.293 +/- 2.772 ppm
DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 96 Average Difference: 0.014 +/- 0.278 ppm
DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 72 Average Difference: 0.049 +/- 1.130 ppm
DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 91 Average Difference: 0.132 +/- 1.254 ppm
DATA CS_STAT_INFO CB RMS: 0.926 ppm Count: 86 Average Difference: -0.261 +/- 0.894 ppm
DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 85 Average Difference: 0.138 +/- 0.660 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 115.811 1.443
RESID 2 (S): HA 4.737 4.737 4.511 0.226
RESID 2 (S): C 175.320 175.320 175.915 -0.595
RESID 2 (S): CA 57.476 57.476 57.981 -0.505
RESID 2 (S): CB 64.594 64.594 64.163 0.431
RESID 2 (S): H 8.686 8.686 9.206 -0.520
RESID 3 (E): N 124.640 124.640 122.571 2.069
RESID 3 (E): HA 4.108 4.108 4.042 0.066
RESID 3 (E): C 178.972 178.972 178.595 0.377
RESID 3 (E): CA 60.375 60.375 59.843 0.532
RESID 3 (E): CB 29.744 29.744 29.362 0.382
RESID 3 (E): H 9.242 9.242 8.942 0.300
RESID 4 (L): N 119.682 119.682 121.002 -1.320
RESID 4 (L): HA 3.952 3.952 4.172 -0.220
RESID 4 (L): C 178.027 178.027 179.058 -1.031
RESID 4 (L): CA 58.179 58.179 58.199 -0.020
RESID 4 (L): CB 42.308 42.308 40.490 1.818
RESID 4 (L): H 8.952 8.952 8.280 0.672
RESID 5 (E): N 118.542 118.542 118.829 -0.287
RESID 5 (E): HA 3.792 3.792 4.081 -0.289
RESID 5 (E): C 178.389 178.389 179.139 -0.750
RESID 5 (E): CA 60.051 60.051 60.090 -0.039
RESID 5 (E): CB 29.983 29.983 29.438 0.545
RESID 5 (E): H 7.968 7.968 8.655 -0.687
RESID 6 (T): N 114.278 114.278 117.680 -3.402
RESID 6 (T): HA 4.015 4.015 3.957 0.058
RESID 6 (T): C 176.990 176.990 176.890 0.100
RESID 6 (T): CA 66.450 66.450 67.046 -0.596
RESID 6 (T): CB 68.637 68.637 68.570 0.067
RESID 6 (T): H 8.177 8.177 8.686 -0.509
RESID 7 (A): N 126.659 126.659 126.139 0.520
RESID 7 (A): HA 4.163 4.163 4.114 0.049
RESID 7 (A): C 179.338 179.338 179.504 -0.166
RESID 7 (A): CA 55.815 55.815 55.243 0.571
RESID 7 (A): CB 18.184 18.184 18.200 -0.016
RESID 7 (A): H 8.166 8.166 8.915 -0.749
RESID 8 (M): N 117.727 117.727 117.570 0.157
RESID 8 (M): HA 3.731 3.731 4.232 -0.501
RESID 8 (M): C 178.071 178.071 178.891 -0.820
RESID 8 (M): CA 60.447 60.447 59.357 1.090
RESID 8 (M): CB 34.928 34.928 32.076 2.852
RESID 8 (M): H 8.090 8.090 8.693 -0.603
RESID 9 (E): N 117.303 117.303 119.731 -2.428
RESID 9 (E): HA 3.907 3.907 4.031 -0.124
RESID 9 (E): C 179.261 179.261 179.180 0.081
RESID 9 (E): CA 60.030 60.030 59.670 0.360
RESID 9 (E): CB 29.499 29.499 29.027 0.472
RESID 9 (E): H 8.603 8.603 8.870 -0.267
RESID 10 (T): N 117.583 117.583 118.438 -0.855
RESID 10 (T): HA 4.088 4.088 4.071 0.017
RESID 10 (T): C 175.758 175.758 176.921 -1.163
RESID 10 (T): CA 67.439 67.439 67.349 0.090
RESID 10 (T): CB 68.014 68.014 68.603 -0.589
RESID 10 (T): H 8.483 8.483 8.701 -0.218
RESID 11 (L): N 119.623 119.623 122.349 -2.726
RESID 11 (L): HA 3.970 3.970 4.347 -0.377
RESID 11 (L): C 178.935 178.935 179.393 -0.458
RESID 11 (L): CA 59.175 59.175 58.518 0.657
RESID 11 (L): CB 41.861 41.861 41.802 0.059
RESID 11 (L): H 8.013 8.013 8.546 -0.533
RESID 12 (I): N 119.751 119.751 120.430 -0.679
RESID 12 (I): HA 3.993 3.993 3.497 0.496
RESID 12 (I): C 177.717 177.717 178.378 -0.661
RESID 12 (I): CA 65.748 65.748 64.522 1.226
RESID 12 (I): CB 39.266 39.266 36.179 3.087
RESID 12 (I): H 7.708 7.708 9.021 -1.313
RESID 13 (N): N 121.260 121.260 119.241 2.019
RESID 13 (N): HA 4.567 4.567 4.436 0.131
RESID 13 (N): C 178.941 178.941 178.184 0.757
RESID 13 (N): CA 56.339 56.339 57.147 -0.808
RESID 13 (N): CB 38.094 38.094 38.577 -0.482
RESID 13 (N): H 9.125 9.125 8.813 0.312
RESID 14 (V): N 120.868 120.868 120.604 0.264
RESID 14 (V): HA 3.867 3.867 3.764 0.103
RESID 14 (V): C 177.827 177.827 177.911 -0.084
RESID 14 (V): CA 66.715 66.715 67.294 -0.579
RESID 14 (V): CB 31.902 31.902 31.626 0.276
RESID 14 (V): H 8.965 8.965 8.252 0.713
RESID 15 (F): N 117.672 117.672 121.243 -3.571
RESID 15 (F): HA 3.446 3.446 3.853 -0.407
RESID 15 (F): C 177.713 177.713 177.919 -0.206
RESID 15 (F): CA 62.441 62.441 62.123 0.318
RESID 15 (F): CB 39.181 39.181 39.222 -0.041
RESID 15 (F): H 6.968 6.968 9.084 -2.116
RESID 16 (H): N 115.122 115.122 118.753 -3.631
RESID 16 (H): HA 4.369 4.369 4.241 0.128
RESID 16 (H): C 176.987 176.987 177.407 -0.420
RESID 16 (H): CA 58.413 58.413 60.313 -1.900
RESID 16 (H): CB 28.260 28.260 30.092 -1.832
RESID 16 (H): H 8.020 8.020 9.353 -1.333
RESID 17 (A): N 122.533 122.533 122.302 0.231
RESID 17 (A): HA 4.117 4.117 3.897 0.220
RESID 17 (A): CA 54.064 54.064 55.245 -1.181
RESID 17 (A): CB 17.908 17.908 17.892 0.016
RESID 17 (A): H 8.282 8.282 8.649 -0.367
RESID 18 (H): N 113.127 113.127 116.148 -3.021
RESID 18 (H): HA 4.408 4.408 4.285 0.123
RESID 18 (H): CA 57.248 57.248 59.183 -1.935
RESID 18 (H): CB 31.262 31.262 29.649 1.613
RESID 18 (H): H 7.124 7.124 8.111 -0.987
RESID 19 (S): HA 3.963 3.963 4.167 -0.204
RESID 19 (S): CA 59.969 59.969 62.098 -2.129
RESID 19 (S): CB 62.416 62.416 62.414 0.002
RESID 20 (G): N 107.243 107.243 108.418 -1.175
RESID 20 (G): CA 46.114 46.114 46.865 -0.751
RESID 20 (G): H 7.915 7.915 8.526 -0.611
RESID 21 (K): HA 3.957 3.957 4.059 -0.102
RESID 21 (K): CA 58.045 58.045 58.761 -0.716
RESID 21 (K): CB 31.937 31.937 32.331 -0.394
RESID 22 (E): HA 4.042 4.042 4.358 -0.316
RESID 22 (E): CA 58.755 58.755 56.536 2.219
RESID 22 (E): CB 30.184 30.184 30.942 -0.757
RESID 23 (G): N 111.113 111.113 108.993 2.120
RESID 23 (G): CA 46.790 46.790 44.204 2.586
RESID 23 (G): H 8.435 8.435 8.192 0.243
RESID 24 (D): N 123.994 123.994 118.240 5.754
RESID 24 (D): HA 4.496 4.496 4.281 0.215
RESID 24 (D): CA 54.286 54.286 54.646 -0.360
RESID 24 (D): CB 42.002 42.002 41.849 0.153
RESID 24 (D): H 8.501 8.501 8.196 0.305
RESID 25 (K): HA 4.442 4.442 3.903 0.539
RESID 25 (K): CA 56.523 56.523 57.627 -1.104
RESID 25 (K): CB 33.271 33.271 32.520 0.751
RESID 26 (Y): N 119.967 119.967 113.995 5.972
RESID 26 (Y): HA 4.792 4.792 4.467 0.325
RESID 26 (Y): CA 57.019 57.019 56.718 0.301
RESID 26 (Y): CB 38.431 38.431 38.279 0.152
RESID 26 (Y): H 8.712 8.712 7.354 1.358
RESID 27 (K): HA 5.299 5.299 5.137 0.162
RESID 27 (K): C 174.308 174.308 173.657 0.651
RESID 27 (K): CA 54.365 54.365 54.542 -0.177
RESID 27 (K): CB 37.394 37.394 38.018 -0.624
RESID 28 (L): N 121.194 121.194 122.703 -1.509
RESID 28 (L): HA 4.720 4.720 4.963 -0.243
RESID 28 (L): C 178.895 178.895 174.778 4.117
RESID 28 (L): CA 52.968 52.968 52.970 -0.002
RESID 28 (L): CB 46.211 46.211 45.469 0.742
RESID 28 (L): H 8.632 8.632 9.016 -0.384
RESID 29 (S): N 119.705 119.705 122.476 -2.771
RESID 29 (S): HA 4.987 4.987 4.931 0.056
RESID 29 (S): C 175.742 175.742 175.258 0.484
RESID 29 (S): CA 57.873 57.873 56.275 1.598
RESID 29 (S): CB 64.531 64.531 64.895 -0.364
RESID 29 (S): H 8.901 8.901 10.229 -1.327
RESID 30 (K): N 124.208 124.208 120.161 4.047
RESID 30 (K): HA 3.814 3.814 4.266 -0.452
RESID 30 (K): C 178.469 178.469 177.312 1.157
RESID 30 (K): CA 61.433 61.433 56.497 4.936
RESID 30 (K): CB 32.269 32.269 30.988 1.281
RESID 30 (K): H 8.836 8.836 8.894 -0.058
RESID 31 (K): N 119.570 119.570 119.821 -0.251
RESID 31 (K): HA 4.046 4.046 4.305 -0.259
RESID 31 (K): C 179.409 179.409 178.031 1.378
RESID 31 (K): CA 59.223 59.223 58.761 0.462
RESID 31 (K): CB 32.386 32.386 32.656 -0.270
RESID 31 (K): H 8.597 8.597 7.433 1.164
RESID 32 (E): N 119.551 119.551 120.213 -0.662
RESID 32 (E): HA 4.046 4.046 4.100 -0.054
RESID 32 (E): CA 58.998 58.998 58.681 0.317
RESID 32 (E): CB 28.470 28.470 29.571 -1.101
RESID 32 (E): H 7.442 7.442 9.161 -1.719
RESID 33 (L): N 121.725 121.725 120.508 1.217
RESID 33 (L): HA 4.068 4.068 3.908 0.160
RESID 33 (L): C 177.279 177.279 178.373 -1.094
RESID 33 (L): CA 57.396 57.396 58.952 -1.556
RESID 33 (L): CB 40.585 40.585 41.438 -0.853
RESID 33 (L): H 8.579 8.579 7.634 0.945
RESID 34 (K): N 120.543 120.543 118.693 1.850
RESID 34 (K): HA 3.636 3.636 3.942 -0.306
RESID 34 (K): C 177.868 177.868 178.882 -1.014
RESID 34 (K): CA 60.704 60.704 60.171 0.533
RESID 34 (K): CB 31.870 31.870 31.813 0.057
RESID 34 (K): H 8.618 8.618 8.266 0.352
RESID 35 (E): N 117.340 117.340 119.319 -1.979
RESID 35 (E): HA 4.007 4.007 4.090 -0.083
RESID 35 (E): C 179.008 179.008 179.234 -0.226
RESID 35 (E): CA 59.366 59.366 58.446 0.920
RESID 35 (E): CB 29.195 29.195 29.108 0.087
RESID 35 (E): H 7.713 7.713 7.745 -0.032
RESID 36 (L): N 122.745 122.745 123.580 -0.835
RESID 36 (L): HA 4.013 4.013 3.969 0.044
RESID 36 (L): C 178.646 178.646 178.269 0.377
RESID 36 (L): CA 58.376 58.376 58.086 0.290
RESID 36 (L): CB 41.888 41.888 41.217 0.671
RESID 36 (L): H 8.150 8.150 8.842 -0.692
RESID 37 (L): N 118.881 118.881 119.586 -0.705
RESID 37 (L): HA 3.748 3.748 4.045 -0.297
RESID 37 (L): CA 58.361 58.361 58.502 -0.141
RESID 37 (L): CB 41.413 41.413 41.123 0.290
RESID 37 (L): H 8.495 8.495 8.858 -0.363
RESID 38 (Q): N 115.311 115.311 117.802 -2.491
RESID 38 (Q): HA 3.789 3.789 4.051 -0.262
RESID 38 (Q): C 177.826 177.826 178.298 -0.472
RESID 38 (Q): CA 58.860 58.860 58.780 0.080
RESID 38 (Q): CB 28.321 28.321 28.302 0.019
RESID 38 (Q): H 8.348 8.348 8.519 -0.171
RESID 39 (T): N 112.151 112.151 117.053 -4.902
RESID 39 (T): HA 4.186 4.186 4.020 0.166
RESID 39 (T): C 177.166 177.166 177.198 -0.032
RESID 39 (T): CA 65.284 65.284 66.925 -1.641
RESID 39 (T): CB 69.179 69.179 68.916 0.263
RESID 39 (T): H 7.872 7.872 8.430 -0.558
RESID 40 (E): N 119.602 119.602 121.188 -1.586
RESID 40 (E): HA 4.366 4.366 4.306 0.060
RESID 40 (E): C 178.228 178.228 178.383 -0.155
RESID 40 (E): CA 58.623 58.623 58.620 0.003
RESID 40 (E): CB 30.934 30.934 29.987 0.947
RESID 40 (E): H 8.713 8.713 8.524 0.189
RESID 41 (L): N 118.018 118.018 120.868 -2.850
RESID 41 (L): HA 5.132 5.132 4.796 0.336
RESID 41 (L): C 176.993 176.993 176.878 0.115
RESID 41 (L): CA 52.819 52.819 53.718 -0.899
RESID 41 (L): CB 41.962 41.962 40.898 1.065
RESID 41 (L): H 8.243 8.243 8.112 0.131
RESID 42 (S): N 114.483 114.483 117.351 -2.868
RESID 42 (S): HA 3.950 3.950 4.260 -0.310
RESID 42 (S): C 176.651 176.651 176.778 -0.127
RESID 42 (S): CA 62.225 62.225 63.259 -1.034
RESID 42 (S): CB 62.675 62.675 62.987 -0.312
RESID 42 (S): H 7.019 7.019 7.827 -0.808
RESID 43 (G): N 109.381 109.381 108.459 0.922
RESID 43 (G): C 176.476 176.476 175.761 0.715
RESID 43 (G): CA 47.019 47.019 46.616 0.403
RESID 43 (G): H 8.666 8.666 8.688 -0.022
RESID 44 (F): N 124.390 124.390 121.313 3.077
RESID 44 (F): HA 4.327 4.327 4.772 -0.445
RESID 44 (F): C 176.516 176.516 178.080 -1.564
RESID 44 (F): CA 60.094 60.094 59.926 0.168
RESID 44 (F): CB 39.224 39.224 38.806 0.418
RESID 44 (F): H 8.226 8.226 7.645 0.581
RESID 45 (L): N 117.156 117.156 120.979 -3.823
RESID 45 (L): HA 3.418 3.418 3.955 -0.537
RESID 45 (L): C 179.673 179.673 178.038 1.635
RESID 45 (L): CA 57.522 57.522 58.054 -0.532
RESID 45 (L): CB 40.614 40.614 41.614 -1.000
RESID 45 (L): H 8.627 8.627 9.060 -0.433
RESID 46 (D): N 117.663 117.663 119.265 -1.602
RESID 46 (D): HA 4.345 4.345 4.228 0.117
RESID 46 (D): C 177.844 177.844 178.274 -0.430
RESID 46 (D): CA 56.784 56.784 57.697 -0.913
RESID 46 (D): CB 41.130 41.130 40.729 0.401
RESID 46 (D): H 7.933 7.933 8.160 -0.227
RESID 47 (A): N 119.795 119.795 120.730 -0.935
RESID 47 (A): HA 4.203 4.203 4.043 0.160
RESID 47 (A): C 179.300 179.300 180.370 -1.070
RESID 47 (A): CA 53.362 53.362 54.593 -1.232
RESID 47 (A): CB 19.011 19.011 18.379 0.632
RESID 47 (A): H 7.380 7.380 7.385 -0.005
RESID 48 (Q): N 115.955 115.955 117.113 -1.158
RESID 48 (Q): HA 4.270 4.270 4.114 0.156
RESID 48 (Q): C 175.355 175.355 178.885 -3.530
RESID 48 (Q): CA 54.026 54.026 57.886 -3.860
RESID 48 (Q): CB 28.560 28.560 28.144 0.416
RESID 48 (Q): H 7.369 7.369 8.302 -0.933
RESID 49 (K): N 119.402 119.402 118.626 0.776
RESID 49 (K): HA 4.016 4.016 4.071 -0.055
RESID 49 (K): C 176.255 176.255 177.764 -1.509
RESID 49 (K): CA 58.184 58.184 58.718 -0.534
RESID 49 (K): CB 32.103 32.103 31.898 0.205
RESID 49 (K): H 7.152 7.152 8.278 -1.126
RESID 50 (D): N 117.172 117.172 115.874 1.298
RESID 50 (D): HA 4.595 4.595 4.544 0.051
RESID 50 (D): C 175.916 175.916 176.403 -0.487
RESID 50 (D): CA 54.217 54.217 55.120 -0.903
RESID 50 (D): CB 40.309 40.309 41.371 -1.062
RESID 50 (D): H 8.338 8.338 7.840 0.498
RESID 51 (V): N 121.648 121.648 119.514 2.134
RESID 51 (V): HA 3.997 3.997 4.212 -0.215
RESID 51 (V): C 177.128 177.128 176.360 0.768
RESID 51 (V): CA 62.404 62.404 61.643 0.761
RESID 51 (V): CB 31.921 31.921 33.282 -1.361
RESID 51 (V): H 7.604 7.604 7.751 -0.147
RESID 52 (D): N 129.202 129.202 129.088 0.114
RESID 52 (D): HA 4.273 4.273 4.298 -0.026
RESID 52 (D): CA 58.183 58.183 57.400 0.783
RESID 52 (D): CB 40.935 40.935 41.048 -0.113
RESID 52 (D): H 8.702 8.702 9.039 -0.337
RESID 53 (A): N 118.401 118.401 121.828 -3.427
RESID 53 (A): HA 4.012 4.012 4.116 -0.104
RESID 53 (A): C 179.448 179.448 179.357 0.091
RESID 53 (A): CA 55.053 55.053 54.524 0.529
RESID 53 (A): CB 19.364 19.364 18.011 1.353
RESID 53 (A): H 8.478 8.478 8.391 0.087
RESID 54 (V): N 115.050 115.050 118.672 -3.622
RESID 54 (V): HA 3.542 3.542 3.620 -0.078
RESID 54 (V): C 177.000 177.000 177.067 -0.067
RESID 54 (V): CA 65.220 65.220 66.918 -1.698
RESID 54 (V): CB 32.059 32.059 32.059 -0.000
RESID 54 (V): H 6.988 6.988 7.550 -0.562
RESID 55 (D): N 120.834 120.834 119.483 1.351
RESID 55 (D): HA 4.278 4.278 4.322 -0.044
RESID 55 (D): C 178.307 178.307 178.272 0.035
RESID 55 (D): CA 57.623 57.623 57.791 -0.168
RESID 55 (D): CB 41.777 41.777 40.690 1.087
RESID 55 (D): H 8.157 8.157 8.049 0.108
RESID 56 (K): N 115.672 115.672 119.667 -3.995
RESID 56 (K): HA 3.888 3.888 4.030 -0.142
RESID 56 (K): C 179.372 179.372 179.260 0.112
RESID 56 (K): CA 59.608 59.608 59.565 0.043
RESID 56 (K): CB 32.378 32.378 32.583 -0.205
RESID 56 (K): H 8.348 8.348 7.374 0.974
RESID 57 (V): N 118.238 118.238 120.432 -2.194
RESID 57 (V): HA 3.729 3.729 3.754 -0.025
RESID 57 (V): C 177.541 177.541 177.950 -0.409
RESID 57 (V): CA 65.702 65.702 66.367 -0.665
RESID 57 (V): CB 31.918 31.918 31.320 0.598
RESID 57 (V): H 7.003 7.003 8.552 -1.549
RESID 58 (M): N 115.998 115.998 119.466 -3.468
RESID 58 (M): HA 4.313 4.313 4.014 0.299
RESID 58 (M): C 179.857 179.857 178.028 1.829
RESID 58 (M): CA 56.717 56.717 59.636 -2.919
RESID 58 (M): CB 32.366 32.366 32.386 -0.020
RESID 58 (M): H 7.836 7.836 8.509 -0.673
RESID 59 (K): N 119.682 119.682 120.259 -0.577
RESID 59 (K): HA 4.088 4.088 3.956 0.132
RESID 59 (K): CA 59.442 59.442 60.152 -0.710
RESID 59 (K): CB 32.504 32.504 32.279 0.225
RESID 59 (K): H 8.619 8.619 8.536 0.083
RESID 60 (E): N 119.917 119.917 119.860 0.057
RESID 60 (E): HA 3.936 3.936 4.027 -0.091
RESID 60 (E): CA 59.240 59.240 59.555 -0.315
RESID 60 (E): CB 30.089 30.089 29.657 0.432
RESID 60 (E): H 7.721 7.721 8.030 -0.309
RESID 61 (L): N 116.614 116.614 120.500 -3.886
RESID 61 (L): HA 4.023 4.023 4.029 -0.006
RESID 61 (L): C 175.845 175.845 179.128 -3.283
RESID 61 (L): CA 56.515 56.515 58.169 -1.654
RESID 61 (L): CB 41.218 41.218 40.859 0.359
RESID 61 (L): H 7.429 7.429 8.409 -0.980
RESID 62 (D): N 116.147 116.147 120.371 -4.224
RESID 62 (D): HA 4.523 4.523 4.367 0.156
RESID 62 (D): C 177.790 177.790 178.846 -1.056
RESID 62 (D): CA 55.426 55.426 57.502 -2.076
RESID 62 (D): CB 41.880 41.880 40.643 1.237
RESID 62 (D): H 7.423 7.423 8.735 -1.312
RESID 63 (E): N 119.660 119.660 119.590 0.070
RESID 63 (E): HA 4.136 4.136 3.944 0.192
RESID 63 (E): CA 57.377 57.377 59.326 -1.949
RESID 63 (E): CB 29.989 29.989 29.680 0.309
RESID 63 (E): H 7.837 7.837 8.587 -0.750
RESID 64 (N): N 118.376 118.376 118.378 -0.002
RESID 64 (N): HA 4.862 4.862 4.599 0.263
RESID 64 (N): C 176.216 176.216 178.103 -1.887
RESID 64 (N): CA 52.688 52.688 54.947 -2.259
RESID 64 (N): CB 38.185 38.185 38.626 -0.441
RESID 64 (N): H 8.012 8.012 8.608 -0.596
RESID 65 (G): N 107.248 107.248 107.993 -0.745
RESID 65 (G): C 173.971 173.971 174.187 -0.216
RESID 65 (G): CA 47.136 47.136 44.885 2.251
RESID 65 (G): H 7.989 7.989 8.703 -0.714
RESID 66 (D): N 116.989 116.989 121.476 -4.487
RESID 66 (D): HA 4.788 4.788 4.403 0.385
RESID 66 (D): C 177.289 177.289 177.115 0.174
RESID 66 (D): CA 54.166 54.166 56.665 -2.499
RESID 66 (D): CB 40.987 40.987 41.087 -0.100
RESID 66 (D): H 8.233 8.233 8.380 -0.147
RESID 67 (G): N 108.642 108.642 106.655 1.987
RESID 67 (G): C 172.757 172.757 173.396 -0.639
RESID 67 (G): CA 45.216 45.216 45.595 -0.379
RESID 67 (G): H 8.274 8.274 8.017 0.257
RESID 68 (E): N 118.614 118.614 118.183 0.431
RESID 68 (E): HA 4.955 4.955 4.921 0.034
RESID 68 (E): C 175.881 175.881 175.044 0.837
RESID 68 (E): CA 55.365 55.365 55.093 0.273
RESID 68 (E): CB 33.488 33.488 33.657 -0.169
RESID 68 (E): H 8.404 8.404 8.021 0.383
RESID 69 (V): N 117.572 117.572 123.033 -5.461
RESID 69 (V): HA 4.765 4.765 4.693 0.072
RESID 69 (V): C 174.820 174.820 173.837 0.983
RESID 69 (V): CA 59.951 59.951 59.947 0.004
RESID 69 (V): CB 34.352 34.352 34.497 -0.145
RESID 69 (V): H 9.167 9.167 9.272 -0.105
RESID 70 (D): N 122.616 122.616 129.876 -7.260
RESID 70 (D): HA 5.214 5.214 5.161 0.053
RESID 70 (D): C 175.822 175.822 176.278 -0.456
RESID 70 (D): CA 51.376 51.376 52.407 -1.031
RESID 70 (D): CB 42.192 42.192 43.636 -1.444
RESID 70 (D): H 8.292 8.292 9.527 -1.235
RESID 71 (F): N 119.243 119.243 119.964 -0.721
RESID 71 (F): HA 2.751 2.751 3.297 -0.546
RESID 71 (F): C 176.387 176.387 176.997 -0.610
RESID 71 (F): CA 62.965 62.965 61.968 0.997
RESID 71 (F): CB 39.141 39.141 39.103 0.038
RESID 71 (F): H 8.889 8.889 8.747 0.142
RESID 72 (Q): N 116.655 116.655 118.105 -1.450
RESID 72 (Q): HA 3.708 3.708 3.678 0.030
RESID 72 (Q): C 177.102 177.102 177.968 -0.866
RESID 72 (Q): CA 59.275 59.275 59.701 -0.426
RESID 72 (Q): CB 28.167 28.167 28.054 0.113
RESID 72 (Q): H 8.021 8.021 8.135 -0.114
RESID 73 (E): N 119.195 119.195 119.738 -0.543
RESID 73 (E): HA 4.493 4.493 4.080 0.413
RESID 73 (E): CA 55.179 55.179 59.561 -4.382
RESID 73 (E): CB 31.814 31.814 28.839 2.975
RESID 73 (E): H 8.066 8.066 8.494 -0.428
RESID 74 (Y): HA 4.086 4.086 4.141 -0.055
RESID 74 (Y): CA 60.497 60.497 61.237 -0.740
RESID 74 (Y): CB 37.826 37.826 38.535 -0.709
RESID 75 (V): N 120.072 120.072 116.779 3.293
RESID 75 (V): HA 2.983 2.983 3.146 -0.163
RESID 75 (V): C 177.295 177.295 177.263 0.032
RESID 75 (V): CA 65.692 65.692 66.420 -0.728
RESID 75 (V): CB 30.618 30.618 31.075 -0.457
RESID 75 (V): H 8.291 8.291 8.129 0.162
RESID 76 (V): N 121.367 121.367 120.069 1.298
RESID 76 (V): HA 3.520 3.520 3.511 0.009
RESID 76 (V): C 178.847 178.847 177.201 1.646
RESID 76 (V): CA 66.553 66.553 65.980 0.573
RESID 76 (V): CB 31.388 31.388 31.568 -0.180
RESID 76 (V): H 7.571 7.571 7.467 0.104
RESID 77 (L): N 123.054 123.054 121.016 2.038
RESID 77 (L): HA 4.129 4.129 3.975 0.154
RESID 77 (L): C 179.065 179.065 178.367 0.698
RESID 77 (L): CA 58.492 58.492 58.213 0.279
RESID 77 (L): CB 41.296 41.296 41.519 -0.223
RESID 77 (L): H 7.360 7.360 8.101 -0.741
RESID 78 (V): N 119.163 119.163 115.895 3.268
RESID 78 (V): HA 3.273 3.273 3.526 -0.253
RESID 78 (V): C 180.217 180.217 177.778 2.439
RESID 78 (V): CA 67.270 67.270 66.130 1.140
RESID 78 (V): CB 31.181 31.181 30.707 0.474
RESID 78 (V): H 8.192 8.192 7.773 0.419
RESID 79 (A): N 125.884 125.884 123.333 2.551
RESID 79 (A): HA 3.797 3.797 3.758 0.039
RESID 79 (A): C 178.708 178.708 178.894 -0.186
RESID 79 (A): CA 55.891 55.891 55.206 0.685
RESID 79 (A): CB 17.363 17.363 17.840 -0.477
RESID 79 (A): H 9.067 9.067 8.611 0.456
RESID 80 (A): N 121.108 121.108 121.758 -0.650
RESID 80 (A): HA 4.124 4.124 3.904 0.220
RESID 80 (A): C 182.175 182.175 179.555 2.620
RESID 80 (A): CA 55.423 55.423 55.198 0.225
RESID 80 (A): CB 17.669 17.669 18.033 -0.364
RESID 80 (A): H 7.776 7.776 8.596 -0.820
RESID 81 (L): N 118.519 118.519 118.586 -0.067
RESID 81 (L): HA 4.118 4.118 3.993 0.125
RESID 81 (L): C 177.959 177.959 179.456 -1.497
RESID 81 (L): CA 57.489 57.489 57.504 -0.015
RESID 81 (L): CB 42.169 42.169 41.545 0.624
RESID 81 (L): H 8.097 8.097 7.696 0.401
RESID 82 (T): N 119.572 119.572 116.328 3.244
RESID 82 (T): HA 3.777 3.777 3.059 0.718
RESID 82 (T): C 176.911 176.911 176.711 0.200
RESID 82 (T): CA 68.058 68.058 66.008 2.050
RESID 82 (T): CB 67.402 67.402 67.708 -0.306
RESID 82 (T): H 8.537 8.537 8.023 0.514
RESID 83 (V): N 123.805 123.805 121.917 1.888
RESID 83 (V): HA 3.730 3.730 3.601 0.129
RESID 83 (V): C 177.787 177.787 176.897 0.890
RESID 83 (V): CA 67.394 67.394 65.883 1.510
RESID 83 (V): CB 31.691 31.691 31.386 0.305
RESID 83 (V): H 8.283 8.283 8.540 -0.257
RESID 84 (A): N 121.134 121.134 121.765 -0.631
RESID 84 (A): HA 4.236 4.236 3.965 0.271
RESID 84 (A): C 180.511 180.511 179.868 0.643
RESID 84 (A): CA 55.175 55.175 55.043 0.132
RESID 84 (A): CB 17.427 17.427 18.326 -0.899
RESID 84 (A): H 7.466 7.466 8.210 -0.744
RESID 85 (M): N 121.755 121.755 118.799 2.956
RESID 85 (M): HA 3.796 3.796 4.356 -0.560
RESID 85 (M): CA 59.656 59.656 58.878 0.778
RESID 85 (M): CB 33.653 33.653 33.205 0.448
RESID 85 (M): H 8.549 8.549 8.334 0.215
RESID 86 (N): N 119.410 119.410 118.854 0.556
RESID 86 (N): HA 4.152 4.152 4.021 0.131
RESID 86 (N): C 176.834 176.834 177.233 -0.399
RESID 86 (N): CA 58.062 58.062 56.793 1.269
RESID 86 (N): CB 39.930 39.930 38.124 1.806
RESID 86 (N): H 8.615 8.615 8.894 -0.279
RESID 87 (N): N 117.077 117.077 118.866 -1.789
RESID 87 (N): HA 4.446 4.446 4.431 0.015
RESID 87 (N): C 176.906 176.906 177.406 -0.500
RESID 87 (N): CA 55.602 55.602 56.565 -0.963
RESID 87 (N): CB 37.576 37.576 38.177 -0.601
RESID 87 (N): H 8.286 8.286 7.847 0.439
RESID 88 (F): N 119.698 119.698 118.808 0.890
RESID 88 (F): HA 4.478 4.478 4.546 -0.068
RESID 88 (F): C 177.057 177.057 178.438 -1.381
RESID 88 (F): CA 59.546 59.546 61.525 -1.979
RESID 88 (F): CB 39.611 39.611 38.592 1.019
RESID 88 (F): H 7.909 7.909 8.737 -0.828
RESID 89 (F): N 116.219 116.219 117.034 -0.815
RESID 89 (F): HA 4.210 4.210 4.213 -0.003
RESID 89 (F): C 177.637 177.637 177.588 0.049
RESID 89 (F): CA 58.752 58.752 59.685 -0.933
RESID 89 (F): CB 39.781 39.781 37.877 1.903
RESID 89 (F): H 8.049 8.049 7.927 0.122
RESID 90 (W): N 117.712 117.712 118.325 -0.613
RESID 90 (W): HA 4.528 4.528 4.658 -0.130
RESID 90 (W): C 176.741 176.741 178.057 -1.316
RESID 90 (W): CA 58.109 58.109 59.487 -1.378
RESID 90 (W): CB 29.720 29.720 29.578 0.142
RESID 90 (W): H 8.257 8.257 8.385 -0.128
RESID 91 (E): N 120.493 120.493 117.133 3.360
RESID 91 (E): HA 4.428 4.428 4.472 -0.044
RESID 91 (E): C 176.393 176.393 176.144 0.249
RESID 91 (E): CA 57.193 57.193 56.968 0.225
RESID 91 (E): CB 29.850 29.850 31.095 -1.245
RESID 91 (E): H 7.988 7.988 8.472 -0.484
RESID 92 (N): N 119.006 119.006 119.658 -0.652
RESID 92 (N): HA 4.787 4.787 4.788 -0.001
RESID 92 (N): C 174.284 174.284 174.235 0.049
RESID 92 (N): CA 53.198 53.198 53.342 -0.144
RESID 92 (N): CB 39.233 39.233 38.134 1.099
RESID 92 (N): H 8.203 8.203 8.075 0.128
N HA C CA CB H
RESID 3 (E): 2.069 0.066 0.377 0.532 0.382 0.300
RESID 4 (L): -1.320 -0.220 -1.031 -0.020 1.818 0.672
RESID 5 (E): -0.287 -0.289 -0.750 -0.039 0.545 -0.687
RESID 6 (T): -3.402 0.058 0.100 -0.596 0.067 -0.509
RESID 7 (A): 0.520 0.049 -0.166 0.571 -0.016 -0.749
RESID 8 (M): 0.157 -0.501 -0.820 1.090 2.852 -0.603
RESID 9 (E): -2.428 -0.124 0.081 0.360 0.472 -0.267
RESID 10 (T): -0.855 0.017 -1.163 0.090 -0.589 -0.218
RESID 11 (L): -2.726 -0.377 -0.458 0.657 0.059 -0.533
RESID 12 (I): -0.679 0.496 -0.661 1.226 3.087 -1.313
RESID 13 (N): 2.019 0.131 0.757 -0.808 -0.482 0.312
RESID 14 (V): 0.264 0.103 -0.084 -0.579 0.276 0.713
RESID 15 (F): -3.571 -0.407 -0.206 0.318 -0.041 -2.116
RESID 16 (H): -3.631 0.128 -0.420 -1.900 -1.832 -1.333
RESID 17 (A): 0.231 0.220 ----- -1.181 0.016 -0.367
RESID 18 (H): -3.021 0.123 ----- -1.935 1.613 -0.987
RESID 19 (S): ----- -0.204 ----- -2.129 0.002 -----
RESID 20 (G): -1.175 ----- ----- -0.751 ----- -0.611
RESID 21 (K): ----- -0.102 ----- -0.716 -0.394 -----
RESID 22 (E): ----- -0.316 ----- 2.219 -0.757 -----
RESID 23 (G): 2.120 ----- ----- 2.586 ----- 0.243
RESID 24 (D): 5.754 0.215 ----- -0.360 0.153 0.305
RESID 25 (K): ----- 0.539 ----- -1.104 0.751 -----
RESID 26 (Y): 5.972 0.325 ----- 0.301 0.152 1.358
RESID 27 (K): ----- 0.162 0.651 -0.177 -0.624 -----
RESID 28 (L): -1.509 -0.243 4.117 -0.002 0.742 -0.384
RESID 29 (S): -2.771 0.056 0.484 1.598 -0.364 -1.327
RESID 30 (K): 4.047 -0.452 1.157 4.936 1.281 -0.058
RESID 31 (K): -0.251 -0.259 1.378 0.462 -0.270 1.164
RESID 32 (E): -0.662 -0.054 ----- 0.317 -1.101 -1.719
RESID 33 (L): 1.217 0.160 -1.094 -1.556 -0.853 0.945
RESID 34 (K): 1.850 -0.306 -1.014 0.533 0.057 0.352
RESID 35 (E): -1.979 -0.083 -0.226 0.920 0.087 -0.032
RESID 36 (L): -0.835 0.044 0.377 0.290 0.671 -0.692
RESID 37 (L): -0.705 -0.297 ----- -0.141 0.290 -0.363
RESID 38 (Q): -2.491 -0.262 -0.472 0.080 0.019 -0.171
RESID 39 (T): -4.902 0.166 -0.032 -1.641 0.263 -0.558
RESID 40 (E): -1.586 0.060 -0.155 0.003 0.947 0.189
RESID 41 (L): -2.850 0.336 0.115 -0.899 1.065 0.131
RESID 42 (S): -2.868 -0.310 -0.127 -1.034 -0.312 -0.808
RESID 43 (G): 0.922 ----- 0.715 0.403 ----- -0.022
RESID 44 (F): 3.077 -0.445 -1.564 0.168 0.418 0.581
RESID 45 (L): -3.823 -0.537 1.635 -0.532 -1.000 -0.433
RESID 46 (D): -1.602 0.117 -0.430 -0.913 0.401 -0.227
RESID 47 (A): -0.935 0.160 -1.070 -1.232 0.632 -0.005
RESID 48 (Q): -1.158 0.156 -3.530 -3.860 0.416 -0.933
RESID 49 (K): 0.776 -0.055 -1.509 -0.534 0.205 -1.126
RESID 50 (D): 1.298 0.051 -0.487 -0.903 -1.062 0.498
RESID 51 (V): 2.134 -0.215 0.768 0.761 -1.361 -0.147
RESID 52 (D): 0.114 -0.026 ----- 0.783 -0.113 -0.337
RESID 53 (A): -3.427 -0.104 0.091 0.529 1.353 0.087
RESID 54 (V): -3.622 -0.078 -0.067 -1.698 -0.000 -0.562
RESID 55 (D): 1.351 -0.044 0.035 -0.168 1.087 0.108
RESID 56 (K): -3.995 -0.142 0.112 0.043 -0.205 0.974
RESID 57 (V): -2.194 -0.025 -0.409 -0.665 0.598 -1.549
RESID 58 (M): -3.468 0.299 1.829 -2.919 -0.020 -0.673
RESID 59 (K): -0.577 0.132 ----- -0.710 0.225 0.083
RESID 60 (E): 0.057 -0.091 ----- -0.315 0.432 -0.309
RESID 61 (L): -3.886 -0.006 -3.283 -1.654 0.359 -0.980
RESID 62 (D): -4.224 0.156 -1.056 -2.076 1.237 -1.312
RESID 63 (E): 0.070 0.192 ----- -1.949 0.309 -0.750
RESID 64 (N): -0.002 0.263 -1.887 -2.259 -0.441 -0.596
RESID 65 (G): -0.745 ----- -0.216 2.251 ----- -0.714
RESID 66 (D): -4.487 0.385 0.174 -2.499 -0.100 -0.147
RESID 67 (G): 1.987 ----- -0.639 -0.379 ----- 0.257
RESID 68 (E): 0.431 0.034 0.837 0.273 -0.169 0.383
RESID 69 (V): -5.461 0.072 0.983 0.004 -0.145 -0.105
RESID 70 (D): -7.260 0.053 -0.456 -1.031 -1.444 -1.235
RESID 71 (F): -0.721 -0.546 -0.610 0.997 0.038 0.142
RESID 72 (Q): -1.450 0.030 -0.866 -0.426 0.113 -0.114
RESID 73 (E): -0.543 0.413 ----- -4.382 2.975 -0.428
RESID 74 (Y): ----- -0.055 ----- -0.740 -0.709 -----
RESID 75 (V): 3.293 -0.163 0.032 -0.728 -0.457 0.162
RESID 76 (V): 1.298 0.009 1.646 0.573 -0.180 0.104
RESID 77 (L): 2.038 0.154 0.698 0.279 -0.223 -0.741
RESID 78 (V): 3.268 -0.253 2.439 1.140 0.474 0.419
RESID 79 (A): 2.551 0.039 -0.186 0.685 -0.477 0.456
RESID 80 (A): -0.650 0.220 2.620 0.225 -0.364 -0.820
RESID 81 (L): -0.067 0.125 -1.497 -0.015 0.624 0.401
RESID 82 (T): 3.244 0.718 0.200 2.050 -0.306 0.514
RESID 83 (V): 1.888 0.129 0.890 1.510 0.305 -0.257
RESID 84 (A): -0.631 0.271 0.643 0.132 -0.899 -0.744
RESID 85 (M): 2.956 -0.560 ----- 0.778 0.448 0.215
RESID 86 (N): 0.556 0.131 -0.399 1.269 1.806 -0.279
RESID 87 (N): -1.789 0.015 -0.500 -0.963 -0.601 0.439
RESID 88 (F): 0.890 -0.068 -1.381 -1.979 1.019 -0.828
RESID 89 (F): -0.815 -0.003 0.049 -0.933 1.903 0.122
RESID 90 (W): -0.613 -0.130 -1.316 -1.378 0.142 -0.128
RESID 91 (E): 3.360 -0.044 0.249 0.225 -1.245 -0.484
RESID 92 (N): -0.652 -0.001 0.049 -0.144 1.099 0.128
DATA CS_STAT_INFO N RMS: 2.541 ppm Count: 85 Average Difference: 0.472 +/- 2.511 ppm
DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 96 Average Difference: -0.001 +/- 0.243 ppm
DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 72 Average Difference: 0.091 +/- 1.170 ppm
DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 91 Average Difference: 0.241 +/- 1.352 ppm
DATA CS_STAT_INFO CB RMS: 0.920 ppm Count: 86 Average Difference: -0.204 +/- 0.903 ppm
DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 85 Average Difference: 0.249 +/- 0.654 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 115.256 1.998
RESID 2 (S): HA 4.737 4.737 4.636 0.101
RESID 2 (S): C 175.320 175.320 175.800 -0.480
RESID 2 (S): CA 57.476 57.476 57.382 0.094
RESID 2 (S): CB 64.594 64.594 64.167 0.427
RESID 2 (S): H 8.686 8.686 9.269 -0.583
RESID 3 (E): N 124.640 124.640 121.888 2.752
RESID 3 (E): HA 4.108 4.108 4.032 0.076
RESID 3 (E): C 178.972 178.972 178.493 0.479
RESID 3 (E): CA 60.375 60.375 60.531 -0.155
RESID 3 (E): CB 29.744 29.744 29.118 0.626
RESID 3 (E): H 9.242 9.242 8.851 0.391
RESID 4 (L): N 119.682 119.682 119.022 0.660
RESID 4 (L): HA 3.952 3.952 4.059 -0.107
RESID 4 (L): C 178.027 178.027 179.121 -1.094
RESID 4 (L): CA 58.179 58.179 58.562 -0.383
RESID 4 (L): CB 42.308 42.308 41.007 1.301
RESID 4 (L): H 8.952 8.952 8.377 0.575
RESID 5 (E): N 118.542 118.542 118.718 -0.176
RESID 5 (E): HA 3.792 3.792 4.009 -0.217
RESID 5 (E): C 178.389 178.389 179.161 -0.772
RESID 5 (E): CA 60.051 60.051 59.980 0.071
RESID 5 (E): CB 29.983 29.983 29.305 0.678
RESID 5 (E): H 7.968 7.968 8.383 -0.415
RESID 6 (T): N 114.278 114.278 116.750 -2.472
RESID 6 (T): HA 4.015 4.015 4.034 -0.019
RESID 6 (T): C 176.990 176.990 177.073 -0.083
RESID 6 (T): CA 66.450 66.450 66.942 -0.492
RESID 6 (T): CB 68.637 68.637 68.643 -0.006
RESID 6 (T): H 8.177 8.177 8.734 -0.557
RESID 7 (A): N 126.659 126.659 126.630 0.029
RESID 7 (A): HA 4.163 4.163 4.069 0.094
RESID 7 (A): C 179.338 179.338 179.670 -0.332
RESID 7 (A): CA 55.815 55.815 55.299 0.516
RESID 7 (A): CB 18.184 18.184 18.262 -0.078
RESID 7 (A): H 8.166 8.166 8.947 -0.780
RESID 8 (M): N 117.727 117.727 117.057 0.670
RESID 8 (M): HA 3.731 3.731 4.248 -0.517
RESID 8 (M): C 178.071 178.071 179.121 -1.050
RESID 8 (M): CA 60.447 60.447 57.157 3.289
RESID 8 (M): CB 34.928 34.928 31.410 3.518
RESID 8 (M): H 8.090 8.090 8.515 -0.425
RESID 9 (E): N 117.303 117.303 120.179 -2.876
RESID 9 (E): HA 3.907 3.907 3.961 -0.054
RESID 9 (E): C 179.261 179.261 179.234 0.027
RESID 9 (E): CA 60.030 60.030 59.778 0.252
RESID 9 (E): CB 29.499 29.499 29.500 -0.001
RESID 9 (E): H 8.603 8.603 8.762 -0.159
RESID 10 (T): N 117.583 117.583 118.067 -0.484
RESID 10 (T): HA 4.088 4.088 4.032 0.056
RESID 10 (T): C 175.758 175.758 176.909 -1.151
RESID 10 (T): CA 67.439 67.439 67.192 0.247
RESID 10 (T): CB 68.014 68.014 68.654 -0.640
RESID 10 (T): H 8.483 8.483 8.756 -0.273
RESID 11 (L): N 119.623 119.623 122.188 -2.565
RESID 11 (L): HA 3.970 3.970 4.312 -0.343
RESID 11 (L): C 178.935 178.935 179.477 -0.542
RESID 11 (L): CA 59.175 59.175 58.430 0.745
RESID 11 (L): CB 41.861 41.861 41.773 0.088
RESID 11 (L): H 8.013 8.013 8.025 -0.012
RESID 12 (I): N 119.751 119.751 120.461 -0.710
RESID 12 (I): HA 3.993 3.993 3.370 0.623
RESID 12 (I): C 177.717 177.717 178.117 -0.400
RESID 12 (I): CA 65.748 65.748 64.050 1.698
RESID 12 (I): CB 39.266 39.266 36.361 2.905
RESID 12 (I): H 7.708 7.708 8.464 -0.756
RESID 13 (N): N 121.260 121.260 119.376 1.884
RESID 13 (N): HA 4.567 4.567 4.620 -0.053
RESID 13 (N): C 178.941 178.941 178.294 0.647
RESID 13 (N): CA 56.339 56.339 56.490 -0.151
RESID 13 (N): CB 38.094 38.094 38.122 -0.028
RESID 13 (N): H 9.125 9.125 8.946 0.179
RESID 14 (V): N 120.868 120.868 120.531 0.337
RESID 14 (V): HA 3.867 3.867 3.815 0.052
RESID 14 (V): C 177.827 177.827 177.796 0.031
RESID 14 (V): CA 66.715 66.715 66.744 -0.029
RESID 14 (V): CB 31.902 31.902 31.433 0.469
RESID 14 (V): H 8.965 8.965 8.289 0.676
RESID 15 (F): N 117.672 117.672 121.566 -3.894
RESID 15 (F): HA 3.446 3.446 3.882 -0.436
RESID 15 (F): C 177.713 177.713 177.497 0.216
RESID 15 (F): CA 62.441 62.441 62.221 0.220
RESID 15 (F): CB 39.181 39.181 39.081 0.099
RESID 15 (F): H 6.968 6.968 9.008 -2.040
RESID 16 (H): N 115.122 115.122 118.904 -3.782
RESID 16 (H): HA 4.369 4.369 4.343 0.026
RESID 16 (H): C 176.987 176.987 177.871 -0.884
RESID 16 (H): CA 58.413 58.413 59.618 -1.205
RESID 16 (H): CB 28.260 28.260 29.302 -1.042
RESID 16 (H): H 8.020 8.020 9.000 -0.980
RESID 17 (A): N 122.533 122.533 122.536 -0.003
RESID 17 (A): HA 4.117 4.117 3.896 0.221
RESID 17 (A): CA 54.064 54.064 55.270 -1.206
RESID 17 (A): CB 17.908 17.908 17.914 -0.006
RESID 17 (A): H 8.282 8.282 8.499 -0.217
RESID 18 (H): N 113.127 113.127 116.682 -3.555
RESID 18 (H): HA 4.408 4.408 4.340 0.068
RESID 18 (H): CA 57.248 57.248 59.286 -2.038
RESID 18 (H): CB 31.262 31.262 29.746 1.516
RESID 18 (H): H 7.124 7.124 8.186 -1.062
RESID 19 (S): HA 3.963 3.963 4.217 -0.254
RESID 19 (S): CA 59.969 59.969 62.484 -2.515
RESID 19 (S): CB 62.416 62.416 62.597 -0.181
RESID 20 (G): N 107.243 107.243 109.292 -2.049
RESID 20 (G): CA 46.114 46.114 47.431 -1.317
RESID 20 (G): H 7.915 7.915 8.757 -0.842
RESID 21 (K): HA 3.957 3.957 4.051 -0.094
RESID 21 (K): CA 58.045 58.045 58.301 -0.257
RESID 21 (K): CB 31.937 31.937 31.551 0.386
RESID 22 (E): HA 4.042 4.042 4.142 -0.100
RESID 22 (E): CA 58.755 58.755 58.269 0.486
RESID 22 (E): CB 30.184 30.184 30.722 -0.538
RESID 23 (G): N 111.113 111.113 106.347 4.766
RESID 23 (G): CA 46.790 46.790 44.837 1.953
RESID 23 (G): H 8.435 8.435 8.220 0.215
RESID 24 (D): N 123.994 123.994 121.505 2.489
RESID 24 (D): HA 4.496 4.496 4.585 -0.089
RESID 24 (D): CA 54.286 54.286 53.758 0.528
RESID 24 (D): CB 42.002 42.002 42.372 -0.370
RESID 24 (D): H 8.501 8.501 8.161 0.340
RESID 25 (K): HA 4.442 4.442 4.017 0.425
RESID 25 (K): CA 56.523 56.523 57.848 -1.325
RESID 25 (K): CB 33.271 33.271 32.387 0.884
RESID 26 (Y): N 119.967 119.967 114.106 5.861
RESID 26 (Y): HA 4.792 4.792 5.231 -0.439
RESID 26 (Y): CA 57.019 57.019 55.498 1.521
RESID 26 (Y): CB 38.431 38.431 38.531 -0.100
RESID 26 (Y): H 8.712 8.712 8.450 0.262
RESID 27 (K): HA 5.299 5.299 4.989 0.310
RESID 27 (K): C 174.308 174.308 173.935 0.373
RESID 27 (K): CA 54.365 54.365 55.091 -0.726
RESID 27 (K): CB 37.394 37.394 37.754 -0.360
RESID 28 (L): N 121.194 121.194 123.927 -2.733
RESID 28 (L): HA 4.720 4.720 4.886 -0.166
RESID 28 (L): C 178.895 178.895 174.388 4.507
RESID 28 (L): CA 52.968 52.968 53.316 -0.348
RESID 28 (L): CB 46.211 46.211 45.929 0.282
RESID 28 (L): H 8.632 8.632 9.384 -0.752
RESID 29 (S): N 119.705 119.705 121.320 -1.615
RESID 29 (S): HA 4.987 4.987 4.829 0.158
RESID 29 (S): C 175.742 175.742 174.935 0.807
RESID 29 (S): CA 57.873 57.873 56.861 1.012
RESID 29 (S): CB 64.531 64.531 65.247 -0.716
RESID 29 (S): H 8.901 8.901 9.820 -0.919
RESID 30 (K): N 124.208 124.208 121.645 2.563
RESID 30 (K): HA 3.814 3.814 4.183 -0.369
RESID 30 (K): C 178.469 178.469 178.286 0.183
RESID 30 (K): CA 61.433 61.433 58.050 3.383
RESID 30 (K): CB 32.269 32.269 31.582 0.687
RESID 30 (K): H 8.836 8.836 8.938 -0.102
RESID 31 (K): N 119.570 119.570 120.744 -1.174
RESID 31 (K): HA 4.046 4.046 4.058 -0.012
RESID 31 (K): C 179.409 179.409 178.596 0.813
RESID 31 (K): CA 59.223 59.223 59.294 -0.071
RESID 31 (K): CB 32.386 32.386 31.895 0.491
RESID 31 (K): H 8.597 8.597 7.820 0.777
RESID 32 (E): N 119.551 119.551 119.292 0.259
RESID 32 (E): HA 4.046 4.046 4.143 -0.097
RESID 32 (E): CA 58.998 58.998 58.241 0.757
RESID 32 (E): CB 28.470 28.470 29.491 -1.021
RESID 32 (E): H 7.442 7.442 8.023 -0.581
RESID 33 (L): N 121.725 121.725 121.018 0.707
RESID 33 (L): HA 4.068 4.068 3.888 0.180
RESID 33 (L): C 177.279 177.279 178.158 -0.879
RESID 33 (L): CA 57.396 57.396 58.691 -1.295
RESID 33 (L): CB 40.585 40.585 41.550 -0.965
RESID 33 (L): H 8.579 8.579 7.998 0.581
RESID 34 (K): N 120.543 120.543 118.288 2.255
RESID 34 (K): HA 3.636 3.636 3.930 -0.294
RESID 34 (K): C 177.868 177.868 178.807 -0.939
RESID 34 (K): CA 60.704 60.704 60.110 0.594
RESID 34 (K): CB 31.870 31.870 32.118 -0.248
RESID 34 (K): H 8.618 8.618 7.609 1.009
RESID 35 (E): N 117.340 117.340 119.847 -2.507
RESID 35 (E): HA 4.007 4.007 4.014 -0.007
RESID 35 (E): C 179.008 179.008 179.336 -0.328
RESID 35 (E): CA 59.366 59.366 59.351 0.015
RESID 35 (E): CB 29.195 29.195 29.613 -0.418
RESID 35 (E): H 7.713 7.713 7.736 -0.023
RESID 36 (L): N 122.745 122.745 123.193 -0.448
RESID 36 (L): HA 4.013 4.013 3.924 0.089
RESID 36 (L): C 178.646 178.646 177.996 0.650
RESID 36 (L): CA 58.376 58.376 58.223 0.153
RESID 36 (L): CB 41.888 41.888 41.297 0.591
RESID 36 (L): H 8.150 8.150 8.679 -0.529
RESID 37 (L): N 118.881 118.881 119.712 -0.831
RESID 37 (L): HA 3.748 3.748 4.047 -0.299
RESID 37 (L): CA 58.361 58.361 58.549 -0.188
RESID 37 (L): CB 41.413 41.413 41.133 0.280
RESID 37 (L): H 8.495 8.495 8.887 -0.392
RESID 38 (Q): N 115.311 115.311 117.095 -1.784
RESID 38 (Q): HA 3.789 3.789 4.053 -0.264
RESID 38 (Q): C 177.826 177.826 178.274 -0.448
RESID 38 (Q): CA 58.860 58.860 58.639 0.221
RESID 38 (Q): CB 28.321 28.321 28.213 0.108
RESID 38 (Q): H 8.348 8.348 8.273 0.075
RESID 39 (T): N 112.151 112.151 116.306 -4.155
RESID 39 (T): HA 4.186 4.186 4.087 0.099
RESID 39 (T): C 177.166 177.166 177.495 -0.329
RESID 39 (T): CA 65.284 65.284 66.604 -1.320
RESID 39 (T): CB 69.179 69.179 68.823 0.356
RESID 39 (T): H 7.872 7.872 8.438 -0.566
RESID 40 (E): N 119.602 119.602 120.784 -1.182
RESID 40 (E): HA 4.366 4.366 4.316 0.050
RESID 40 (E): C 178.228 178.228 178.788 -0.560
RESID 40 (E): CA 58.623 58.623 58.039 0.584
RESID 40 (E): CB 30.934 30.934 29.805 1.129
RESID 40 (E): H 8.713 8.713 8.611 0.102
RESID 41 (L): N 118.018 118.018 122.292 -4.274
RESID 41 (L): HA 5.132 5.132 4.669 0.463
RESID 41 (L): C 176.993 176.993 176.635 0.358
RESID 41 (L): CA 52.819 52.819 53.623 -0.804
RESID 41 (L): CB 41.962 41.962 39.928 2.034
RESID 41 (L): H 8.243 8.243 8.035 0.208
RESID 42 (S): N 114.483 114.483 117.088 -2.605
RESID 42 (S): HA 3.950 3.950 4.251 -0.301
RESID 42 (S): C 176.651 176.651 176.967 -0.316
RESID 42 (S): CA 62.225 62.225 62.040 0.185
RESID 42 (S): CB 62.675 62.675 62.658 0.017
RESID 42 (S): H 7.019 7.019 7.807 -0.788
RESID 43 (G): N 109.381 109.381 109.412 -0.031
RESID 43 (G): C 176.476 176.476 175.659 0.817
RESID 43 (G): CA 47.019 47.019 46.670 0.349
RESID 43 (G): H 8.666 8.666 8.748 -0.082
RESID 44 (F): N 124.390 124.390 121.974 2.416
RESID 44 (F): HA 4.327 4.327 4.757 -0.430
RESID 44 (F): C 176.516 176.516 178.096 -1.580
RESID 44 (F): CA 60.094 60.094 60.374 -0.280
RESID 44 (F): CB 39.224 39.224 38.853 0.371
RESID 44 (F): H 8.226 8.226 7.846 0.380
RESID 45 (L): N 117.156 117.156 121.189 -4.033
RESID 45 (L): HA 3.418 3.418 3.943 -0.525
RESID 45 (L): C 179.673 179.673 178.065 1.608
RESID 45 (L): CA 57.522 57.522 57.998 -0.476
RESID 45 (L): CB 40.614 40.614 41.684 -1.070
RESID 45 (L): H 8.627 8.627 9.095 -0.468
RESID 46 (D): N 117.663 117.663 118.934 -1.271
RESID 46 (D): HA 4.345 4.345 4.293 0.052
RESID 46 (D): C 177.844 177.844 178.964 -1.120
RESID 46 (D): CA 56.784 56.784 57.450 -0.666
RESID 46 (D): CB 41.130 41.130 40.785 0.345
RESID 46 (D): H 7.933 7.933 8.424 -0.491
RESID 47 (A): N 119.795 119.795 121.465 -1.670
RESID 47 (A): HA 4.203 4.203 4.103 0.100
RESID 47 (A): C 179.300 179.300 179.955 -0.655
RESID 47 (A): CA 53.362 53.362 54.657 -1.295
RESID 47 (A): CB 19.011 19.011 18.576 0.435
RESID 47 (A): H 7.380 7.380 8.117 -0.737
RESID 48 (Q): N 115.955 115.955 116.694 -0.739
RESID 48 (Q): HA 4.270 4.270 4.253 0.017
RESID 48 (Q): C 175.355 175.355 178.382 -3.027
RESID 48 (Q): CA 54.026 54.026 56.219 -2.193
RESID 48 (Q): CB 28.560 28.560 27.966 0.594
RESID 48 (Q): H 7.369 7.369 8.439 -1.070
RESID 49 (K): N 119.402 119.402 120.344 -0.942
RESID 49 (K): HA 4.016 4.016 4.062 -0.046
RESID 49 (K): C 176.255 176.255 177.244 -0.989
RESID 49 (K): CA 58.184 58.184 59.028 -0.844
RESID 49 (K): CB 32.103 32.103 32.302 -0.199
RESID 49 (K): H 7.152 7.152 7.673 -0.521
RESID 50 (D): N 117.172 117.172 116.539 0.633
RESID 50 (D): HA 4.595 4.595 4.733 -0.138
RESID 50 (D): C 175.916 175.916 176.126 -0.210
RESID 50 (D): CA 54.217 54.217 53.636 0.580
RESID 50 (D): CB 40.309 40.309 40.495 -0.186
RESID 50 (D): H 8.338 8.338 8.069 0.269
RESID 51 (V): N 121.648 121.648 118.949 2.699
RESID 51 (V): HA 3.997 3.997 4.150 -0.153
RESID 51 (V): C 177.128 177.128 177.042 0.086
RESID 51 (V): CA 62.404 62.404 62.438 -0.034
RESID 51 (V): CB 31.921 31.921 33.211 -1.290
RESID 51 (V): H 7.604 7.604 7.538 0.066
RESID 52 (D): N 129.202 129.202 120.252 8.950
RESID 52 (D): HA 4.273 4.273 4.119 0.154
RESID 52 (D): CA 58.183 58.183 56.855 1.328
RESID 52 (D): CB 40.935 40.935 40.077 0.858
RESID 52 (D): H 8.702 8.702 8.679 0.023
RESID 53 (A): N 118.401 118.401 121.759 -3.358
RESID 53 (A): HA 4.012 4.012 4.009 0.003
RESID 53 (A): C 179.448 179.448 179.040 0.408
RESID 53 (A): CA 55.053 55.053 55.167 -0.114
RESID 53 (A): CB 19.364 19.364 18.480 0.884
RESID 53 (A): H 8.478 8.478 8.232 0.246
RESID 54 (V): N 115.050 115.050 117.984 -2.934
RESID 54 (V): HA 3.542 3.542 3.602 -0.060
RESID 54 (V): C 177.000 177.000 177.233 -0.233
RESID 54 (V): CA 65.220 65.220 66.562 -1.342
RESID 54 (V): CB 32.059 32.059 31.961 0.098
RESID 54 (V): H 6.988 6.988 8.118 -1.130
RESID 55 (D): N 120.834 120.834 119.300 1.534
RESID 55 (D): HA 4.278 4.278 4.353 -0.075
RESID 55 (D): C 178.307 178.307 178.327 -0.020
RESID 55 (D): CA 57.623 57.623 57.575 0.049
RESID 55 (D): CB 41.777 41.777 40.550 1.227
RESID 55 (D): H 8.157 8.157 7.829 0.328
RESID 56 (K): N 115.672 115.672 119.932 -4.260
RESID 56 (K): HA 3.888 3.888 4.023 -0.135
RESID 56 (K): C 179.372 179.372 179.267 0.105
RESID 56 (K): CA 59.608 59.608 59.625 -0.017
RESID 56 (K): CB 32.378 32.378 32.638 -0.260
RESID 56 (K): H 8.348 8.348 7.724 0.624
RESID 57 (V): N 118.238 118.238 119.711 -1.473
RESID 57 (V): HA 3.729 3.729 3.711 0.018
RESID 57 (V): C 177.541 177.541 178.217 -0.676
RESID 57 (V): CA 65.702 65.702 65.818 -0.116
RESID 57 (V): CB 31.918 31.918 31.341 0.577
RESID 57 (V): H 7.003 7.003 8.592 -1.589
RESID 58 (M): N 115.998 115.998 118.349 -2.351
RESID 58 (M): HA 4.313 4.313 4.088 0.225
RESID 58 (M): C 179.857 179.857 177.493 2.364
RESID 58 (M): CA 56.717 56.717 58.883 -2.166
RESID 58 (M): CB 32.366 32.366 32.124 0.242
RESID 58 (M): H 7.836 7.836 8.841 -1.005
RESID 59 (K): N 119.682 119.682 121.742 -2.060
RESID 59 (K): HA 4.088 4.088 4.269 -0.181
RESID 59 (K): CA 59.442 59.442 59.277 0.165
RESID 59 (K): CB 32.504 32.504 31.524 0.980
RESID 59 (K): H 8.619 8.619 8.249 0.370
RESID 60 (E): N 119.917 119.917 119.953 -0.036
RESID 60 (E): HA 3.936 3.936 4.009 -0.073
RESID 60 (E): CA 59.240 59.240 59.649 -0.409
RESID 60 (E): CB 30.089 30.089 29.419 0.669
RESID 60 (E): H 7.721 7.721 7.750 -0.029
RESID 61 (L): N 116.614 116.614 120.174 -3.560
RESID 61 (L): HA 4.023 4.023 4.010 0.013
RESID 61 (L): C 175.845 175.845 179.458 -3.613
RESID 61 (L): CA 56.515 56.515 57.976 -1.461
RESID 61 (L): CB 41.218 41.218 41.422 -0.204
RESID 61 (L): H 7.429 7.429 7.496 -0.067
RESID 62 (D): N 116.147 116.147 120.730 -4.583
RESID 62 (D): HA 4.523 4.523 4.401 0.122
RESID 62 (D): C 177.790 177.790 178.667 -0.877
RESID 62 (D): CA 55.426 55.426 57.146 -1.720
RESID 62 (D): CB 41.880 41.880 40.118 1.762
RESID 62 (D): H 7.423 7.423 8.708 -1.285
RESID 63 (E): N 119.660 119.660 118.610 1.050
RESID 63 (E): HA 4.136 4.136 4.146 -0.010
RESID 63 (E): CA 57.377 57.377 58.228 -0.851
RESID 63 (E): CB 29.989 29.989 29.771 0.218
RESID 63 (E): H 7.837 7.837 8.589 -0.752
RESID 64 (N): N 118.376 118.376 117.556 0.820
RESID 64 (N): HA 4.862 4.862 4.653 0.209
RESID 64 (N): C 176.216 176.216 177.528 -1.312
RESID 64 (N): CA 52.688 52.688 54.353 -1.665
RESID 64 (N): CB 38.185 38.185 38.737 -0.552
RESID 64 (N): H 8.012 8.012 8.916 -0.904
RESID 65 (G): N 107.248 107.248 106.080 1.168
RESID 65 (G): C 173.971 173.971 174.676 -0.705
RESID 65 (G): CA 47.136 47.136 45.157 1.979
RESID 65 (G): H 7.989 7.989 8.070 -0.081
RESID 66 (D): N 116.989 116.989 120.836 -3.847
RESID 66 (D): HA 4.788 4.788 4.465 0.323
RESID 66 (D): C 177.289 177.289 176.971 0.318
RESID 66 (D): CA 54.166 54.166 56.208 -2.042
RESID 66 (D): CB 40.987 40.987 41.210 -0.223
RESID 66 (D): H 8.233 8.233 7.966 0.267
RESID 67 (G): N 108.642 108.642 106.941 1.701
RESID 67 (G): C 172.757 172.757 173.734 -0.977
RESID 67 (G): CA 45.216 45.216 45.676 -0.460
RESID 67 (G): H 8.274 8.274 7.609 0.665
RESID 68 (E): N 118.614 118.614 118.334 0.280
RESID 68 (E): HA 4.955 4.955 4.705 0.250
RESID 68 (E): C 175.881 175.881 174.521 1.360
RESID 68 (E): CA 55.365 55.365 55.440 -0.075
RESID 68 (E): CB 33.488 33.488 33.844 -0.356
RESID 68 (E): H 8.404 8.404 8.105 0.299
RESID 69 (V): N 117.572 117.572 121.428 -3.856
RESID 69 (V): HA 4.765 4.765 4.875 -0.110
RESID 69 (V): C 174.820 174.820 173.961 0.859
RESID 69 (V): CA 59.951 59.951 59.517 0.435
RESID 69 (V): CB 34.352 34.352 35.095 -0.743
RESID 69 (V): H 9.167 9.167 9.179 -0.012
RESID 70 (D): N 122.616 122.616 127.651 -5.035
RESID 70 (D): HA 5.214 5.214 5.128 0.086
RESID 70 (D): C 175.822 175.822 176.297 -0.475
RESID 70 (D): CA 51.376 51.376 52.721 -1.345
RESID 70 (D): CB 42.192 42.192 43.453 -1.261
RESID 70 (D): H 8.292 8.292 8.198 0.094
RESID 71 (F): N 119.243 119.243 119.336 -0.093
RESID 71 (F): HA 2.751 2.751 3.369 -0.618
RESID 71 (F): C 176.387 176.387 176.914 -0.527
RESID 71 (F): CA 62.965 62.965 61.577 1.388
RESID 71 (F): CB 39.141 39.141 39.018 0.123
RESID 71 (F): H 8.889 8.889 8.743 0.146
RESID 72 (Q): N 116.655 116.655 117.495 -0.840
RESID 72 (Q): HA 3.708 3.708 3.711 -0.003
RESID 72 (Q): C 177.102 177.102 178.430 -1.328
RESID 72 (Q): CA 59.275 59.275 59.138 0.137
RESID 72 (Q): CB 28.167 28.167 28.562 -0.395
RESID 72 (Q): H 8.021 8.021 9.152 -1.131
RESID 73 (E): N 119.195 119.195 120.214 -1.019
RESID 73 (E): HA 4.493 4.493 3.954 0.539
RESID 73 (E): CA 55.179 55.179 59.416 -4.237
RESID 73 (E): CB 31.814 31.814 29.754 2.060
RESID 73 (E): H 8.066 8.066 9.447 -1.381
RESID 74 (Y): HA 4.086 4.086 4.108 -0.022
RESID 74 (Y): CA 60.497 60.497 61.003 -0.506
RESID 74 (Y): CB 37.826 37.826 38.536 -0.710
RESID 75 (V): N 120.072 120.072 116.150 3.922
RESID 75 (V): HA 2.983 2.983 2.947 0.036
RESID 75 (V): C 177.295 177.295 177.256 0.039
RESID 75 (V): CA 65.692 65.692 65.797 -0.105
RESID 75 (V): CB 30.618 30.618 30.866 -0.248
RESID 75 (V): H 8.291 8.291 8.238 0.053
RESID 76 (V): N 121.367 121.367 120.739 0.628
RESID 76 (V): HA 3.520 3.520 3.603 -0.083
RESID 76 (V): C 178.847 178.847 177.354 1.493
RESID 76 (V): CA 66.553 66.553 65.548 1.005
RESID 76 (V): CB 31.388 31.388 31.511 -0.123
RESID 76 (V): H 7.571 7.571 7.431 0.140
RESID 77 (L): N 123.054 123.054 121.430 1.624
RESID 77 (L): HA 4.129 4.129 3.882 0.247
RESID 77 (L): C 179.065 179.065 177.920 1.145
RESID 77 (L): CA 58.492 58.492 58.357 0.135
RESID 77 (L): CB 41.296 41.296 41.710 -0.414
RESID 77 (L): H 7.360 7.360 7.736 -0.376
RESID 78 (V): N 119.163 119.163 115.559 3.604
RESID 78 (V): HA 3.273 3.273 3.562 -0.289
RESID 78 (V): C 180.217 180.217 177.849 2.368
RESID 78 (V): CA 67.270 67.270 65.947 1.323
RESID 78 (V): CB 31.181 31.181 30.882 0.299
RESID 78 (V): H 8.192 8.192 7.656 0.536
RESID 79 (A): N 125.884 125.884 123.853 2.031
RESID 79 (A): HA 3.797 3.797 3.824 -0.027
RESID 79 (A): C 178.708 178.708 178.881 -0.173
RESID 79 (A): CA 55.891 55.891 54.928 0.962
RESID 79 (A): CB 17.363 17.363 18.017 -0.654
RESID 79 (A): H 9.067 9.067 8.660 0.407
RESID 80 (A): N 121.108 121.108 121.413 -0.305
RESID 80 (A): HA 4.124 4.124 3.952 0.172
RESID 80 (A): C 182.175 182.175 179.611 2.564
RESID 80 (A): CA 55.423 55.423 55.151 0.272
RESID 80 (A): CB 17.669 17.669 18.057 -0.388
RESID 80 (A): H 7.776 7.776 8.520 -0.744
RESID 81 (L): N 118.519 118.519 118.455 0.064
RESID 81 (L): HA 4.118 4.118 3.971 0.147
RESID 81 (L): C 177.959 177.959 179.343 -1.384
RESID 81 (L): CA 57.489 57.489 57.691 -0.203
RESID 81 (L): CB 42.169 42.169 41.636 0.533
RESID 81 (L): H 8.097 8.097 7.515 0.582
RESID 82 (T): N 119.572 119.572 116.614 2.958
RESID 82 (T): HA 3.777 3.777 3.194 0.583
RESID 82 (T): C 176.911 176.911 176.555 0.356
RESID 82 (T): CA 68.058 68.058 66.792 1.266
RESID 82 (T): CB 67.402 67.402 68.425 -1.023
RESID 82 (T): H 8.537 8.537 8.186 0.351
RESID 83 (V): N 123.805 123.805 121.931 1.874
RESID 83 (V): HA 3.730 3.730 3.749 -0.019
RESID 83 (V): C 177.787 177.787 177.305 0.482
RESID 83 (V): CA 67.394 67.394 65.659 1.735
RESID 83 (V): CB 31.691 31.691 31.195 0.496
RESID 83 (V): H 8.283 8.283 8.577 -0.294
RESID 84 (A): N 121.134 121.134 122.687 -1.553
RESID 84 (A): HA 4.236 4.236 3.991 0.245
RESID 84 (A): C 180.511 180.511 179.625 0.886
RESID 84 (A): CA 55.175 55.175 55.306 -0.131
RESID 84 (A): CB 17.427 17.427 18.233 -0.806
RESID 84 (A): H 7.466 7.466 7.938 -0.472
RESID 85 (M): N 121.755 121.755 118.150 3.605
RESID 85 (M): HA 3.796 3.796 4.153 -0.357
RESID 85 (M): CA 59.656 59.656 58.949 0.707
RESID 85 (M): CB 33.653 33.653 33.134 0.519
RESID 85 (M): H 8.549 8.549 8.456 0.093
RESID 86 (N): N 119.410 119.410 119.118 0.292
RESID 86 (N): HA 4.152 4.152 4.923 -0.771
RESID 86 (N): C 176.834 176.834 177.488 -0.654
RESID 86 (N): CA 58.062 58.062 57.207 0.855
RESID 86 (N): CB 39.930 39.930 38.580 1.350
RESID 86 (N): H 8.615 8.615 9.040 -0.425
RESID 87 (N): N 117.077 117.077 119.093 -2.016
RESID 87 (N): HA 4.446 4.446 4.575 -0.129
RESID 87 (N): C 176.906 176.906 177.114 -0.208
RESID 87 (N): CA 55.602 55.602 56.129 -0.527
RESID 87 (N): CB 37.576 37.576 38.797 -1.222
RESID 87 (N): H 8.286 8.286 8.670 -0.384
RESID 88 (F): N 119.698 119.698 120.656 -0.958
RESID 88 (F): HA 4.478 4.478 4.188 0.290
RESID 88 (F): C 177.057 177.057 176.924 0.133
RESID 88 (F): CA 59.546 59.546 61.011 -1.465
RESID 88 (F): CB 39.611 39.611 38.610 1.001
RESID 88 (F): H 7.909 7.909 7.843 0.066
RESID 89 (F): N 116.219 116.219 117.062 -0.843
RESID 89 (F): HA 4.210 4.210 3.599 0.611
RESID 89 (F): C 177.637 177.637 176.680 0.957
RESID 89 (F): CA 58.752 58.752 61.623 -2.871
RESID 89 (F): CB 39.781 39.781 37.678 2.103
RESID 89 (F): H 8.049 8.049 7.450 0.599
RESID 90 (W): N 117.712 117.712 116.791 0.921
RESID 90 (W): HA 4.528 4.528 4.365 0.163
RESID 90 (W): C 176.741 176.741 177.613 -0.872
RESID 90 (W): CA 58.109 58.109 59.047 -0.938
RESID 90 (W): CB 29.720 29.720 29.163 0.557
RESID 90 (W): H 8.257 8.257 7.616 0.641
RESID 91 (E): N 120.493 120.493 115.869 4.624
RESID 91 (E): HA 4.428 4.428 4.161 0.267
RESID 91 (E): C 176.393 176.393 177.361 -0.968
RESID 91 (E): CA 57.193 57.193 57.512 -0.319
RESID 91 (E): CB 29.850 29.850 30.042 -0.192
RESID 91 (E): H 7.988 7.988 7.736 0.252
RESID 92 (N): N 119.006 119.006 119.486 -0.480
RESID 92 (N): HA 4.787 4.787 4.231 0.556
RESID 92 (N): C 174.284 174.284 173.579 0.705
RESID 92 (N): CA 53.198 53.198 54.293 -1.095
RESID 92 (N): CB 39.233 39.233 38.014 1.219
RESID 92 (N): H 8.203 8.203 7.876 0.327
N HA C CA CB H
RESID 3 (E): 2.752 0.076 0.479 -0.155 0.626 0.391
RESID 4 (L): 0.660 -0.107 -1.094 -0.383 1.301 0.575
RESID 5 (E): -0.176 -0.217 -0.772 0.071 0.678 -0.415
RESID 6 (T): -2.472 -0.019 -0.083 -0.492 -0.006 -0.557
RESID 7 (A): 0.029 0.094 -0.332 0.516 -0.078 -0.780
RESID 8 (M): 0.670 -0.517 -1.050 3.289 3.518 -0.425
RESID 9 (E): -2.876 -0.054 0.027 0.252 -0.001 -0.159
RESID 10 (T): -0.484 0.056 -1.151 0.247 -0.640 -0.273
RESID 11 (L): -2.565 -0.343 -0.542 0.745 0.088 -0.012
RESID 12 (I): -0.710 0.623 -0.400 1.698 2.905 -0.756
RESID 13 (N): 1.884 -0.053 0.647 -0.151 -0.028 0.179
RESID 14 (V): 0.337 0.052 0.031 -0.029 0.469 0.676
RESID 15 (F): -3.894 -0.436 0.216 0.220 0.099 -2.040
RESID 16 (H): -3.782 0.026 -0.884 -1.205 -1.042 -0.980
RESID 17 (A): -0.003 0.221 ----- -1.206 -0.006 -0.217
RESID 18 (H): -3.555 0.068 ----- -2.038 1.516 -1.062
RESID 19 (S): ----- -0.254 ----- -2.515 -0.181 -----
RESID 20 (G): -2.049 ----- ----- -1.317 ----- -0.842
RESID 21 (K): ----- -0.094 ----- -0.257 0.386 -----
RESID 22 (E): ----- -0.100 ----- 0.486 -0.538 -----
RESID 23 (G): 4.766 ----- ----- 1.953 ----- 0.215
RESID 24 (D): 2.489 -0.089 ----- 0.528 -0.370 0.340
RESID 25 (K): ----- 0.425 ----- -1.325 0.884 -----
RESID 26 (Y): 5.861 -0.439 ----- 1.521 -0.100 0.262
RESID 27 (K): ----- 0.310 0.373 -0.726 -0.360 -----
RESID 28 (L): -2.733 -0.166 4.507 -0.348 0.282 -0.752
RESID 29 (S): -1.615 0.158 0.807 1.012 -0.716 -0.919
RESID 30 (K): 2.563 -0.369 0.183 3.383 0.687 -0.102
RESID 31 (K): -1.174 -0.012 0.813 -0.071 0.491 0.777
RESID 32 (E): 0.259 -0.097 ----- 0.757 -1.021 -0.581
RESID 33 (L): 0.707 0.180 -0.879 -1.295 -0.965 0.581
RESID 34 (K): 2.255 -0.294 -0.939 0.594 -0.248 1.009
RESID 35 (E): -2.507 -0.007 -0.328 0.015 -0.418 -0.023
RESID 36 (L): -0.448 0.089 0.650 0.153 0.591 -0.529
RESID 37 (L): -0.831 -0.299 ----- -0.188 0.280 -0.392
RESID 38 (Q): -1.784 -0.264 -0.448 0.221 0.108 0.075
RESID 39 (T): -4.155 0.099 -0.329 -1.320 0.356 -0.566
RESID 40 (E): -1.182 0.050 -0.560 0.584 1.129 0.102
RESID 41 (L): -4.274 0.463 0.358 -0.804 2.034 0.208
RESID 42 (S): -2.605 -0.301 -0.316 0.185 0.017 -0.788
RESID 43 (G): -0.031 ----- 0.817 0.349 ----- -0.082
RESID 44 (F): 2.416 -0.430 -1.580 -0.280 0.371 0.380
RESID 45 (L): -4.033 -0.525 1.608 -0.476 -1.070 -0.468
RESID 46 (D): -1.271 0.052 -1.120 -0.666 0.345 -0.491
RESID 47 (A): -1.670 0.100 -0.655 -1.295 0.435 -0.737
RESID 48 (Q): -0.739 0.017 -3.027 -2.193 0.594 -1.070
RESID 49 (K): -0.942 -0.046 -0.989 -0.844 -0.199 -0.521
RESID 50 (D): 0.633 -0.138 -0.210 0.580 -0.186 0.269
RESID 51 (V): 2.699 -0.153 0.086 -0.034 -1.290 0.066
RESID 52 (D): 8.950 0.154 ----- 1.328 0.858 0.023
RESID 53 (A): -3.358 0.003 0.408 -0.114 0.884 0.246
RESID 54 (V): -2.934 -0.060 -0.233 -1.342 0.098 -1.130
RESID 55 (D): 1.534 -0.075 -0.020 0.049 1.227 0.328
RESID 56 (K): -4.260 -0.135 0.105 -0.017 -0.260 0.624
RESID 57 (V): -1.473 0.018 -0.676 -0.116 0.577 -1.589
RESID 58 (M): -2.351 0.225 2.364 -2.166 0.242 -1.005
RESID 59 (K): -2.060 -0.181 ----- 0.165 0.980 0.370
RESID 60 (E): -0.036 -0.073 ----- -0.409 0.669 -0.029
RESID 61 (L): -3.560 0.013 -3.613 -1.461 -0.204 -0.067
RESID 62 (D): -4.583 0.122 -0.877 -1.720 1.762 -1.285
RESID 63 (E): 1.050 -0.010 ----- -0.851 0.218 -0.752
RESID 64 (N): 0.820 0.209 -1.312 -1.665 -0.552 -0.904
RESID 65 (G): 1.168 ----- -0.705 1.979 ----- -0.081
RESID 66 (D): -3.847 0.323 0.318 -2.042 -0.223 0.267
RESID 67 (G): 1.701 ----- -0.977 -0.460 ----- 0.665
RESID 68 (E): 0.280 0.250 1.360 -0.075 -0.356 0.299
RESID 69 (V): -3.856 -0.110 0.859 0.435 -0.743 -0.012
RESID 70 (D): -5.035 0.086 -0.475 -1.345 -1.261 0.094
RESID 71 (F): -0.093 -0.618 -0.527 1.388 0.123 0.146
RESID 72 (Q): -0.840 -0.003 -1.328 0.137 -0.395 -1.131
RESID 73 (E): -1.019 0.539 ----- -4.237 2.060 -1.381
RESID 74 (Y): ----- -0.022 ----- -0.506 -0.710 -----
RESID 75 (V): 3.922 0.036 0.039 -0.105 -0.248 0.053
RESID 76 (V): 0.628 -0.083 1.493 1.005 -0.123 0.140
RESID 77 (L): 1.624 0.247 1.145 0.135 -0.414 -0.376
RESID 78 (V): 3.604 -0.289 2.368 1.323 0.299 0.536
RESID 79 (A): 2.031 -0.027 -0.173 0.962 -0.654 0.407
RESID 80 (A): -0.305 0.172 2.564 0.272 -0.388 -0.744
RESID 81 (L): 0.064 0.147 -1.384 -0.203 0.533 0.582
RESID 82 (T): 2.958 0.583 0.356 1.266 -1.023 0.351
RESID 83 (V): 1.874 -0.019 0.482 1.735 0.496 -0.294
RESID 84 (A): -1.553 0.245 0.886 -0.131 -0.806 -0.472
RESID 85 (M): 3.605 -0.357 ----- 0.707 0.519 0.093
RESID 86 (N): 0.292 -0.771 -0.654 0.855 1.350 -0.425
RESID 87 (N): -2.016 -0.129 -0.208 -0.527 -1.222 -0.384
RESID 88 (F): -0.958 0.290 0.133 -1.465 1.001 0.066
RESID 89 (F): -0.843 0.611 0.957 -2.871 2.103 0.599
RESID 90 (W): 0.921 0.163 -0.872 -0.938 0.557 0.641
RESID 91 (E): 4.624 0.267 -0.968 -0.319 -0.192 0.252
RESID 92 (N): -0.480 0.556 0.705 -1.095 1.219 0.327
DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 85 Average Difference: 0.299 +/- 2.613 ppm
DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 96 Average Difference: -0.002 +/- 0.265 ppm
DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 72 Average Difference: 0.070 +/- 1.182 ppm
DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 91 Average Difference: 0.160 +/- 1.218 ppm
DATA CS_STAT_INFO CB RMS: 0.914 ppm Count: 86 Average Difference: -0.223 +/- 0.892 ppm
DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 85 Average Difference: 0.188 +/- 0.606 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 115.949 1.305
RESID 2 (S): HA 4.737 4.737 4.465 0.272
RESID 2 (S): C 175.320 175.320 175.649 -0.329
RESID 2 (S): CA 57.476 57.476 58.007 -0.531
RESID 2 (S): CB 64.594 64.594 64.349 0.245
RESID 2 (S): H 8.686 8.686 9.289 -0.603
RESID 3 (E): N 124.640 124.640 122.223 2.417
RESID 3 (E): HA 4.108 4.108 4.039 0.069
RESID 3 (E): C 178.972 178.972 178.594 0.378
RESID 3 (E): CA 60.375 60.375 60.431 -0.056
RESID 3 (E): CB 29.744 29.744 29.126 0.618
RESID 3 (E): H 9.242 9.242 8.952 0.290
RESID 4 (L): N 119.682 119.682 118.853 0.829
RESID 4 (L): HA 3.952 3.952 4.074 -0.122
RESID 4 (L): C 178.027 178.027 179.066 -1.039
RESID 4 (L): CA 58.179 58.179 58.483 -0.304
RESID 4 (L): CB 42.308 42.308 40.836 1.472
RESID 4 (L): H 8.952 8.952 8.417 0.535
RESID 5 (E): N 118.542 118.542 118.882 -0.340
RESID 5 (E): HA 3.792 3.792 4.007 -0.215
RESID 5 (E): C 178.389 178.389 178.951 -0.562
RESID 5 (E): CA 60.051 60.051 60.057 -0.006
RESID 5 (E): CB 29.983 29.983 29.282 0.701
RESID 5 (E): H 7.968 7.968 8.336 -0.368
RESID 6 (T): N 114.278 114.278 116.802 -2.524
RESID 6 (T): HA 4.015 4.015 4.070 -0.055
RESID 6 (T): C 176.990 176.990 177.018 -0.028
RESID 6 (T): CA 66.450 66.450 66.396 0.054
RESID 6 (T): CB 68.637 68.637 68.225 0.412
RESID 6 (T): H 8.177 8.177 8.772 -0.595
RESID 7 (A): N 126.659 126.659 126.435 0.224
RESID 7 (A): HA 4.163 4.163 4.071 0.092
RESID 7 (A): C 179.338 179.338 179.625 -0.287
RESID 7 (A): CA 55.815 55.815 55.298 0.517
RESID 7 (A): CB 18.184 18.184 18.220 -0.036
RESID 7 (A): H 8.166 8.166 9.030 -0.864
RESID 8 (M): N 117.727 117.727 117.178 0.549
RESID 8 (M): HA 3.731 3.731 4.298 -0.567
RESID 8 (M): C 178.071 178.071 178.787 -0.716
RESID 8 (M): CA 60.447 60.447 57.120 3.327
RESID 8 (M): CB 34.928 34.928 31.401 3.527
RESID 8 (M): H 8.090 8.090 8.653 -0.563
RESID 9 (E): N 117.303 117.303 121.059 -3.756
RESID 9 (E): HA 3.907 3.907 3.892 0.015
RESID 9 (E): C 179.261 179.261 178.799 0.462
RESID 9 (E): CA 60.030 60.030 60.018 0.012
RESID 9 (E): CB 29.499 29.499 29.707 -0.208
RESID 9 (E): H 8.603 8.603 9.088 -0.485
RESID 10 (T): N 117.583 117.583 117.816 -0.233
RESID 10 (T): HA 4.088 4.088 4.034 0.054
RESID 10 (T): C 175.758 175.758 176.796 -1.038
RESID 10 (T): CA 67.439 67.439 67.648 -0.209
RESID 10 (T): CB 68.014 68.014 68.578 -0.564
RESID 10 (T): H 8.483 8.483 8.792 -0.309
RESID 11 (L): N 119.623 119.623 122.012 -2.389
RESID 11 (L): HA 3.970 3.970 4.288 -0.318
RESID 11 (L): C 178.935 178.935 179.209 -0.274
RESID 11 (L): CA 59.175 59.175 58.417 0.758
RESID 11 (L): CB 41.861 41.861 41.662 0.199
RESID 11 (L): H 8.013 8.013 7.907 0.106
RESID 12 (I): N 119.751 119.751 120.466 -0.715
RESID 12 (I): HA 3.993 3.993 3.432 0.561
RESID 12 (I): C 177.717 177.717 178.155 -0.438
RESID 12 (I): CA 65.748 65.748 64.266 1.482
RESID 12 (I): CB 39.266 39.266 36.387 2.879
RESID 12 (I): H 7.708 7.708 8.574 -0.866
RESID 13 (N): N 121.260 121.260 119.211 2.049
RESID 13 (N): HA 4.567 4.567 4.572 -0.004
RESID 13 (N): C 178.941 178.941 178.282 0.659
RESID 13 (N): CA 56.339 56.339 56.424 -0.085
RESID 13 (N): CB 38.094 38.094 38.198 -0.104
RESID 13 (N): H 9.125 9.125 8.877 0.248
RESID 14 (V): N 120.868 120.868 120.374 0.494
RESID 14 (V): HA 3.867 3.867 3.777 0.090
RESID 14 (V): C 177.827 177.827 177.864 -0.037
RESID 14 (V): CA 66.715 66.715 66.421 0.294
RESID 14 (V): CB 31.902 31.902 31.369 0.533
RESID 14 (V): H 8.965 8.965 8.267 0.698
RESID 15 (F): N 117.672 117.672 122.157 -4.485
RESID 15 (F): HA 3.446 3.446 3.865 -0.419
RESID 15 (F): C 177.713 177.713 177.252 0.461
RESID 15 (F): CA 62.441 62.441 62.072 0.369
RESID 15 (F): CB 39.181 39.181 39.177 0.004
RESID 15 (F): H 6.968 6.968 9.069 -2.101
RESID 16 (H): N 115.122 115.122 117.788 -2.666
RESID 16 (H): HA 4.369 4.369 4.292 0.077
RESID 16 (H): C 176.987 176.987 177.624 -0.637
RESID 16 (H): CA 58.413 58.413 59.251 -0.838
RESID 16 (H): CB 28.260 28.260 29.333 -1.073
RESID 16 (H): H 8.020 8.020 8.858 -0.838
RESID 17 (A): N 122.533 122.533 122.310 0.223
RESID 17 (A): HA 4.117 4.117 3.926 0.191
RESID 17 (A): CA 54.064 54.064 54.952 -0.888
RESID 17 (A): CB 17.908 17.908 17.901 0.007
RESID 17 (A): H 8.282 8.282 7.773 0.509
RESID 18 (H): N 113.127 113.127 115.499 -2.372
RESID 18 (H): HA 4.408 4.408 4.345 0.063
RESID 18 (H): CA 57.248 57.248 58.628 -1.380
RESID 18 (H): CB 31.262 31.262 29.623 1.639
RESID 18 (H): H 7.124 7.124 7.662 -0.538
RESID 19 (S): HA 3.963 3.963 4.241 -0.278
RESID 19 (S): CA 59.969 59.969 62.133 -2.164
RESID 19 (S): CB 62.416 62.416 62.502 -0.086
RESID 20 (G): N 107.243 107.243 109.609 -2.366
RESID 20 (G): CA 46.114 46.114 46.817 -0.703
RESID 20 (G): H 7.915 7.915 8.469 -0.554
RESID 21 (K): HA 3.957 3.957 4.162 -0.205
RESID 21 (K): CA 58.045 58.045 58.105 -0.060
RESID 21 (K): CB 31.937 31.937 32.630 -0.693
RESID 22 (E): HA 4.042 4.042 4.425 -0.383
RESID 22 (E): CA 58.755 58.755 55.981 2.774
RESID 22 (E): CB 30.184 30.184 32.366 -2.182
RESID 23 (G): N 111.113 111.113 110.466 0.647
RESID 23 (G): CA 46.790 46.790 45.824 0.966
RESID 23 (G): H 8.435 8.435 8.539 -0.104
RESID 24 (D): N 123.994 123.994 122.628 1.366
RESID 24 (D): HA 4.496 4.496 4.247 0.249
RESID 24 (D): CA 54.286 54.286 56.628 -2.342
RESID 24 (D): CB 42.002 42.002 40.365 1.637
RESID 24 (D): H 8.501 8.501 8.565 -0.064
RESID 25 (K): HA 4.442 4.442 4.257 0.185
RESID 25 (K): CA 56.523 56.523 56.388 0.135
RESID 25 (K): CB 33.271 33.271 32.477 0.794
RESID 26 (Y): N 119.967 119.967 121.436 -1.469
RESID 26 (Y): HA 4.792 4.792 5.084 -0.292
RESID 26 (Y): CA 57.019 57.019 56.160 0.859
RESID 26 (Y): CB 38.431 38.431 38.654 -0.223
RESID 26 (Y): H 8.712 8.712 7.749 0.963
RESID 27 (K): HA 5.299 5.299 4.967 0.332
RESID 27 (K): C 174.308 174.308 174.187 0.121
RESID 27 (K): CA 54.365 54.365 54.451 -0.086
RESID 27 (K): CB 37.394 37.394 37.702 -0.308
RESID 28 (L): N 121.194 121.194 123.992 -2.798
RESID 28 (L): HA 4.720 4.720 4.619 0.101
RESID 28 (L): C 178.895 178.895 174.344 4.551
RESID 28 (L): CA 52.968 52.968 54.194 -1.226
RESID 28 (L): CB 46.211 46.211 45.352 0.859
RESID 28 (L): H 8.632 8.632 8.860 -0.228
RESID 29 (S): N 119.705 119.705 122.979 -3.274
RESID 29 (S): HA 4.987 4.987 5.146 -0.159
RESID 29 (S): C 175.742 175.742 175.498 0.244
RESID 29 (S): CA 57.873 57.873 57.790 0.083
RESID 29 (S): CB 64.531 64.531 64.659 -0.128
RESID 29 (S): H 8.901 8.901 9.871 -0.970
RESID 30 (K): N 124.208 124.208 123.336 0.872
RESID 30 (K): HA 3.814 3.814 4.067 -0.253
RESID 30 (K): C 178.469 178.469 178.608 -0.139
RESID 30 (K): CA 61.433 61.433 58.295 3.138
RESID 30 (K): CB 32.269 32.269 31.746 0.523
RESID 30 (K): H 8.836 8.836 8.895 -0.059
RESID 31 (K): N 119.570 119.570 119.634 -0.064
RESID 31 (K): HA 4.046 4.046 4.077 -0.031
RESID 31 (K): C 179.409 179.409 178.200 1.209
RESID 31 (K): CA 59.223 59.223 59.750 -0.527
RESID 31 (K): CB 32.386 32.386 31.899 0.487
RESID 31 (K): H 8.597 8.597 8.064 0.533
RESID 32 (E): N 119.551 119.551 120.140 -0.589
RESID 32 (E): HA 4.046 4.046 4.064 -0.018
RESID 32 (E): CA 58.998 58.998 58.583 0.415
RESID 32 (E): CB 28.470 28.470 29.077 -0.607
RESID 32 (E): H 7.442 7.442 7.907 -0.465
RESID 33 (L): N 121.725 121.725 120.911 0.814
RESID 33 (L): HA 4.068 4.068 3.932 0.136
RESID 33 (L): C 177.279 177.279 177.520 -0.241
RESID 33 (L): CA 57.396 57.396 58.414 -1.018
RESID 33 (L): CB 40.585 40.585 41.361 -0.776
RESID 33 (L): H 8.579 8.579 8.823 -0.244
RESID 34 (K): N 120.543 120.543 117.986 2.557
RESID 34 (K): HA 3.636 3.636 3.967 -0.331
RESID 34 (K): C 177.868 177.868 178.799 -0.931
RESID 34 (K): CA 60.704 60.704 59.727 0.977
RESID 34 (K): CB 31.870 31.870 31.751 0.119
RESID 34 (K): H 8.618 8.618 7.520 1.098
RESID 35 (E): N 117.340 117.340 120.628 -3.288
RESID 35 (E): HA 4.007 4.007 4.046 -0.039
RESID 35 (E): C 179.008 179.008 179.462 -0.454
RESID 35 (E): CA 59.366 59.366 59.087 0.279
RESID 35 (E): CB 29.195 29.195 29.661 -0.466
RESID 35 (E): H 7.713 7.713 7.507 0.206
RESID 36 (L): N 122.745 122.745 123.113 -0.368
RESID 36 (L): HA 4.013 4.013 4.035 -0.022
RESID 36 (L): C 178.646 178.646 178.206 0.440
RESID 36 (L): CA 58.376 58.376 58.263 0.113
RESID 36 (L): CB 41.888 41.888 41.190 0.698
RESID 36 (L): H 8.150 8.150 8.595 -0.445
RESID 37 (L): N 118.881 118.881 119.778 -0.897
RESID 37 (L): HA 3.748 3.748 4.060 -0.312
RESID 37 (L): CA 58.361 58.361 58.676 -0.315
RESID 37 (L): CB 41.413 41.413 41.278 0.135
RESID 37 (L): H 8.495 8.495 8.812 -0.317
RESID 38 (Q): N 115.311 115.311 117.172 -1.861
RESID 38 (Q): HA 3.789 3.789 4.047 -0.258
RESID 38 (Q): C 177.826 177.826 178.127 -0.301
RESID 38 (Q): CA 58.860 58.860 58.760 0.100
RESID 38 (Q): CB 28.321 28.321 28.106 0.215
RESID 38 (Q): H 8.348 8.348 8.119 0.229
RESID 39 (T): N 112.151 112.151 116.450 -4.299
RESID 39 (T): HA 4.186 4.186 4.032 0.154
RESID 39 (T): C 177.166 177.166 177.153 0.013
RESID 39 (T): CA 65.284 65.284 66.258 -0.974
RESID 39 (T): CB 69.179 69.179 68.467 0.712
RESID 39 (T): H 7.872 7.872 8.421 -0.549
RESID 40 (E): N 119.602 119.602 119.831 -0.229
RESID 40 (E): HA 4.366 4.366 4.312 0.054
RESID 40 (E): C 178.228 178.228 178.574 -0.346
RESID 40 (E): CA 58.623 58.623 58.133 0.490
RESID 40 (E): CB 30.934 30.934 30.021 0.913
RESID 40 (E): H 8.713 8.713 8.556 0.157
RESID 41 (L): N 118.018 118.018 121.483 -3.465
RESID 41 (L): HA 5.132 5.132 4.705 0.427
RESID 41 (L): C 176.993 176.993 177.104 -0.111
RESID 41 (L): CA 52.819 52.819 53.599 -0.780
RESID 41 (L): CB 41.962 41.962 40.728 1.234
RESID 41 (L): H 8.243 8.243 8.164 0.079
RESID 42 (S): N 114.483 114.483 117.397 -2.914
RESID 42 (S): HA 3.950 3.950 4.295 -0.345
RESID 42 (S): C 176.651 176.651 176.780 -0.129
RESID 42 (S): CA 62.225 62.225 62.353 -0.128
RESID 42 (S): CB 62.675 62.675 62.795 -0.120
RESID 42 (S): H 7.019 7.019 7.656 -0.637
RESID 43 (G): N 109.381 109.381 108.928 0.453
RESID 43 (G): C 176.476 176.476 175.815 0.661
RESID 43 (G): CA 47.019 47.019 46.793 0.226
RESID 43 (G): H 8.666 8.666 8.830 -0.164
RESID 44 (F): N 124.390 124.390 120.352 4.038
RESID 44 (F): HA 4.327 4.327 4.421 -0.094
RESID 44 (F): C 176.516 176.516 177.361 -0.845
RESID 44 (F): CA 60.094 60.094 59.548 0.546
RESID 44 (F): CB 39.224 39.224 38.699 0.525
RESID 44 (F): H 8.226 8.226 7.474 0.752
RESID 45 (L): N 117.156 117.156 121.595 -4.439
RESID 45 (L): HA 3.418 3.418 3.942 -0.524
RESID 45 (L): C 179.673 179.673 178.113 1.560
RESID 45 (L): CA 57.522 57.522 58.090 -0.568
RESID 45 (L): CB 40.614 40.614 41.636 -1.022
RESID 45 (L): H 8.627 8.627 9.061 -0.434
RESID 46 (D): N 117.663 117.663 118.896 -1.233
RESID 46 (D): HA 4.345 4.345 4.254 0.091
RESID 46 (D): C 177.844 177.844 178.162 -0.318
RESID 46 (D): CA 56.784 56.784 57.562 -0.778
RESID 46 (D): CB 41.130 41.130 40.761 0.368
RESID 46 (D): H 7.933 7.933 8.319 -0.386
RESID 47 (A): N 119.795 119.795 120.683 -0.888
RESID 47 (A): HA 4.203 4.203 4.094 0.109
RESID 47 (A): C 179.300 179.300 180.252 -0.952
RESID 47 (A): CA 53.362 53.362 54.583 -1.221
RESID 47 (A): CB 19.011 19.011 18.553 0.458
RESID 47 (A): H 7.380 7.380 7.379 0.001
RESID 48 (Q): N 115.955 115.955 117.501 -1.546
RESID 48 (Q): HA 4.270 4.270 3.991 0.279
RESID 48 (Q): C 175.355 175.355 178.765 -3.410
RESID 48 (Q): CA 54.026 54.026 57.762 -3.736
RESID 48 (Q): CB 28.560 28.560 27.752 0.808
RESID 48 (Q): H 7.369 7.369 8.345 -0.976
RESID 49 (K): N 119.402 119.402 118.660 0.742
RESID 49 (K): HA 4.016 4.016 4.047 -0.031
RESID 49 (K): C 176.255 176.255 177.594 -1.339
RESID 49 (K): CA 58.184 58.184 59.256 -1.072
RESID 49 (K): CB 32.103 32.103 32.153 -0.050
RESID 49 (K): H 7.152 7.152 7.766 -0.614
RESID 50 (D): N 117.172 117.172 116.670 0.502
RESID 50 (D): HA 4.595 4.595 4.657 -0.062
RESID 50 (D): C 175.916 175.916 175.568 0.348
RESID 50 (D): CA 54.217 54.217 53.388 0.829
RESID 50 (D): CB 40.309 40.309 41.399 -1.090
RESID 50 (D): H 8.338 8.338 7.684 0.654
RESID 51 (V): N 121.648 121.648 120.226 1.422
RESID 51 (V): HA 3.997 3.997 4.113 -0.116
RESID 51 (V): C 177.128 177.128 175.620 1.508
RESID 51 (V): CA 62.404 62.404 61.187 1.217
RESID 51 (V): CB 31.921 31.921 33.730 -1.809
RESID 51 (V): H 7.604 7.604 7.665 -0.061
RESID 52 (D): N 129.202 129.202 127.973 1.229
RESID 52 (D): HA 4.273 4.273 4.266 0.007
RESID 52 (D): CA 58.183 58.183 57.141 1.042
RESID 52 (D): CB 40.935 40.935 41.055 -0.120
RESID 52 (D): H 8.702 8.702 8.934 -0.232
RESID 53 (A): N 118.401 118.401 122.933 -4.532
RESID 53 (A): HA 4.012 4.012 4.087 -0.075
RESID 53 (A): C 179.448 179.448 179.570 -0.122
RESID 53 (A): CA 55.053 55.053 54.880 0.173
RESID 53 (A): CB 19.364 19.364 17.892 1.472
RESID 53 (A): H 8.478 8.478 8.349 0.129
RESID 54 (V): N 115.050 115.050 117.537 -2.487
RESID 54 (V): HA 3.542 3.542 3.662 -0.120
RESID 54 (V): C 177.000 177.000 177.001 -0.001
RESID 54 (V): CA 65.220 65.220 66.120 -0.900
RESID 54 (V): CB 32.059 32.059 31.204 0.855
RESID 54 (V): H 6.988 6.988 7.942 -0.954
RESID 55 (D): N 120.834 120.834 119.943 0.891
RESID 55 (D): HA 4.278 4.278 4.278 -0.000
RESID 55 (D): C 178.307 178.307 178.554 -0.247
RESID 55 (D): CA 57.623 57.623 57.721 -0.098
RESID 55 (D): CB 41.777 41.777 40.741 1.036
RESID 55 (D): H 8.157 8.157 7.766 0.391
RESID 56 (K): N 115.672 115.672 119.204 -3.532
RESID 56 (K): HA 3.888 3.888 3.975 -0.087
RESID 56 (K): C 179.372 179.372 179.005 0.367
RESID 56 (K): CA 59.608 59.608 59.509 0.099
RESID 56 (K): CB 32.378 32.378 32.501 -0.123
RESID 56 (K): H 8.348 8.348 7.473 0.875
RESID 57 (V): N 118.238 118.238 120.850 -2.612
RESID 57 (V): HA 3.729 3.729 3.647 0.082
RESID 57 (V): C 177.541 177.541 178.069 -0.528
RESID 57 (V): CA 65.702 65.702 66.115 -0.413
RESID 57 (V): CB 31.918 31.918 30.962 0.956
RESID 57 (V): H 7.003 7.003 8.404 -1.401
RESID 58 (M): N 115.998 115.998 118.310 -2.312
RESID 58 (M): HA 4.313 4.313 4.000 0.313
RESID 58 (M): C 179.857 179.857 178.404 1.453
RESID 58 (M): CA 56.717 56.717 59.688 -2.971
RESID 58 (M): CB 32.366 32.366 31.738 0.628
RESID 58 (M): H 7.836 7.836 8.783 -0.947
RESID 59 (K): N 119.682 119.682 120.224 -0.542
RESID 59 (K): HA 4.088 4.088 3.998 0.090
RESID 59 (K): CA 59.442 59.442 59.279 0.163
RESID 59 (K): CB 32.504 32.504 31.872 0.632
RESID 59 (K): H 8.619 8.619 7.759 0.860
RESID 60 (E): N 119.917 119.917 119.229 0.688
RESID 60 (E): HA 3.936 3.936 4.075 -0.139
RESID 60 (E): CA 59.240 59.240 58.987 0.253
RESID 60 (E): CB 30.089 30.089 29.465 0.624
RESID 60 (E): H 7.721 7.721 8.030 -0.309
RESID 61 (L): N 116.614 116.614 119.831 -3.217
RESID 61 (L): HA 4.023 4.023 4.094 -0.071
RESID 61 (L): C 175.845 175.845 179.221 -3.376
RESID 61 (L): CA 56.515 56.515 57.635 -1.120
RESID 61 (L): CB 41.218 41.218 41.166 0.052
RESID 61 (L): H 7.429 7.429 8.209 -0.780
RESID 62 (D): N 116.147 116.147 118.876 -2.729
RESID 62 (D): HA 4.523 4.523 4.325 0.198
RESID 62 (D): C 177.790 177.790 178.445 -0.655
RESID 62 (D): CA 55.426 55.426 57.119 -1.693
RESID 62 (D): CB 41.880 41.880 40.937 0.943
RESID 62 (D): H 7.423 7.423 8.405 -0.982
RESID 63 (E): N 119.660 119.660 118.733 0.927
RESID 63 (E): HA 4.136 4.136 3.966 0.170
RESID 63 (E): CA 57.377 57.377 58.794 -1.417
RESID 63 (E): CB 29.989 29.989 29.268 0.721
RESID 63 (E): H 7.837 7.837 7.708 0.129
RESID 64 (N): N 118.376 118.376 117.004 1.372
RESID 64 (N): HA 4.862 4.862 4.669 0.193
RESID 64 (N): C 176.216 176.216 177.778 -1.562
RESID 64 (N): CA 52.688 52.688 54.393 -1.705
RESID 64 (N): CB 38.185 38.185 39.107 -0.922
RESID 64 (N): H 8.012 8.012 8.073 -0.061
RESID 65 (G): N 107.248 107.248 107.986 -0.738
RESID 65 (G): C 173.971 173.971 174.114 -0.143
RESID 65 (G): CA 47.136 47.136 45.061 2.075
RESID 65 (G): H 7.989 7.989 8.420 -0.431
RESID 66 (D): N 116.989 116.989 121.980 -4.991
RESID 66 (D): HA 4.788 4.788 4.407 0.381
RESID 66 (D): C 177.289 177.289 176.768 0.521
RESID 66 (D): CA 54.166 54.166 56.841 -2.675
RESID 66 (D): CB 40.987 40.987 41.209 -0.223
RESID 66 (D): H 8.233 8.233 8.724 -0.491
RESID 67 (G): N 108.642 108.642 105.523 3.119
RESID 67 (G): C 172.757 172.757 172.917 -0.160
RESID 67 (G): CA 45.216 45.216 45.465 -0.249
RESID 67 (G): H 8.274 8.274 7.915 0.359
RESID 68 (E): N 118.614 118.614 120.488 -1.874
RESID 68 (E): HA 4.955 4.955 5.264 -0.309
RESID 68 (E): C 175.881 175.881 174.875 1.006
RESID 68 (E): CA 55.365 55.365 55.047 0.318
RESID 68 (E): CB 33.488 33.488 33.647 -0.159
RESID 68 (E): H 8.404 8.404 8.009 0.395
RESID 69 (V): N 117.572 117.572 122.401 -4.829
RESID 69 (V): HA 4.765 4.765 5.019 -0.254
RESID 69 (V): C 174.820 174.820 173.740 1.080
RESID 69 (V): CA 59.951 59.951 59.148 0.803
RESID 69 (V): CB 34.352 34.352 35.560 -1.208
RESID 69 (V): H 9.167 9.167 9.241 -0.074
RESID 70 (D): N 122.616 122.616 127.324 -4.708
RESID 70 (D): HA 5.214 5.214 5.195 0.019
RESID 70 (D): C 175.822 175.822 176.376 -0.554
RESID 70 (D): CA 51.376 51.376 52.947 -1.571
RESID 70 (D): CB 42.192 42.192 43.002 -0.810
RESID 70 (D): H 8.292 8.292 8.339 -0.047
RESID 71 (F): N 119.243 119.243 119.343 -0.100
RESID 71 (F): HA 2.751 2.751 3.377 -0.626
RESID 71 (F): C 176.387 176.387 177.137 -0.750
RESID 71 (F): CA 62.965 62.965 61.625 1.340
RESID 71 (F): CB 39.141 39.141 39.106 0.035
RESID 71 (F): H 8.889 8.889 8.794 0.095
RESID 72 (Q): N 116.655 116.655 116.493 0.162
RESID 72 (Q): HA 3.708 3.708 3.784 -0.076
RESID 72 (Q): C 177.102 177.102 178.480 -1.378
RESID 72 (Q): CA 59.275 59.275 59.129 0.146
RESID 72 (Q): CB 28.167 28.167 28.468 -0.301
RESID 72 (Q): H 8.021 8.021 9.307 -1.286
RESID 73 (E): N 119.195 119.195 119.949 -0.754
RESID 73 (E): HA 4.493 4.493 4.023 0.470
RESID 73 (E): CA 55.179 55.179 58.882 -3.703
RESID 73 (E): CB 31.814 31.814 29.699 2.115
RESID 73 (E): H 8.066 8.066 7.787 0.279
RESID 74 (Y): HA 4.086 4.086 4.122 -0.036
RESID 74 (Y): CA 60.497 60.497 61.022 -0.525
RESID 74 (Y): CB 37.826 37.826 38.565 -0.738
RESID 75 (V): N 120.072 120.072 115.120 4.952
RESID 75 (V): HA 2.983 2.983 3.047 -0.064
RESID 75 (V): C 177.295 177.295 177.312 -0.017
RESID 75 (V): CA 65.692 65.692 65.974 -0.282
RESID 75 (V): CB 30.618 30.618 31.012 -0.394
RESID 75 (V): H 8.291 8.291 8.068 0.223
RESID 76 (V): N 121.367 121.367 118.070 3.297
RESID 76 (V): HA 3.520 3.520 3.540 -0.020
RESID 76 (V): C 178.847 178.847 177.639 1.208
RESID 76 (V): CA 66.553 66.553 65.413 1.140
RESID 76 (V): CB 31.388 31.388 31.226 0.163
RESID 76 (V): H 7.571 7.571 7.098 0.473
RESID 77 (L): N 123.054 123.054 121.946 1.108
RESID 77 (L): HA 4.129 4.129 4.012 0.117
RESID 77 (L): C 179.065 179.065 178.473 0.592
RESID 77 (L): CA 58.492 58.492 58.116 0.376
RESID 77 (L): CB 41.296 41.296 41.489 -0.193
RESID 77 (L): H 7.360 7.360 7.807 -0.447
RESID 78 (V): N 119.163 119.163 116.751 2.412
RESID 78 (V): HA 3.273 3.273 3.733 -0.460
RESID 78 (V): C 180.217 180.217 177.953 2.264
RESID 78 (V): CA 67.270 67.270 65.091 2.179
RESID 78 (V): CB 31.181 31.181 30.032 1.149
RESID 78 (V): H 8.192 8.192 7.686 0.506
RESID 79 (A): N 125.884 125.884 124.369 1.515
RESID 79 (A): HA 3.797 3.797 3.851 -0.054
RESID 79 (A): C 178.708 178.708 178.817 -0.109
RESID 79 (A): CA 55.891 55.891 55.187 0.704
RESID 79 (A): CB 17.363 17.363 17.757 -0.394
RESID 79 (A): H 9.067 9.067 8.640 0.427
RESID 80 (A): N 121.108 121.108 121.597 -0.489
RESID 80 (A): HA 4.124 4.124 3.931 0.193
RESID 80 (A): C 182.175 182.175 179.590 2.585
RESID 80 (A): CA 55.423 55.423 55.191 0.232
RESID 80 (A): CB 17.669 17.669 18.039 -0.370
RESID 80 (A): H 7.776 7.776 8.563 -0.787
RESID 81 (L): N 118.519 118.519 118.435 0.084
RESID 81 (L): HA 4.118 4.118 3.900 0.218
RESID 81 (L): C 177.959 177.959 179.321 -1.362
RESID 81 (L): CA 57.489 57.489 57.710 -0.221
RESID 81 (L): CB 42.169 42.169 41.608 0.561
RESID 81 (L): H 8.097 8.097 7.583 0.514
RESID 82 (T): N 119.572 119.572 116.620 2.952
RESID 82 (T): HA 3.777 3.777 3.102 0.675
RESID 82 (T): C 176.911 176.911 176.514 0.397
RESID 82 (T): CA 68.058 68.058 67.142 0.916
RESID 82 (T): CB 67.402 67.402 68.466 -1.063
RESID 82 (T): H 8.537 8.537 8.177 0.360
RESID 83 (V): N 123.805 123.805 121.698 2.107
RESID 83 (V): HA 3.730 3.730 3.628 0.102
RESID 83 (V): C 177.787 177.787 177.089 0.698
RESID 83 (V): CA 67.394 67.394 66.064 1.330
RESID 83 (V): CB 31.691 31.691 31.501 0.190
RESID 83 (V): H 8.283 8.283 8.642 -0.359
RESID 84 (A): N 121.134 121.134 123.147 -2.013
RESID 84 (A): HA 4.236 4.236 3.962 0.274
RESID 84 (A): C 180.511 180.511 179.954 0.557
RESID 84 (A): CA 55.175 55.175 55.591 -0.416
RESID 84 (A): CB 17.427 17.427 18.286 -0.859
RESID 84 (A): H 7.466 7.466 8.358 -0.892
RESID 85 (M): N 121.755 121.755 117.491 4.264
RESID 85 (M): HA 3.796 3.796 4.237 -0.441
RESID 85 (M): CA 59.656 59.656 57.381 2.275
RESID 85 (M): CB 33.653 33.653 31.316 2.337
RESID 85 (M): H 8.549 8.549 8.582 -0.033
RESID 86 (N): N 119.410 119.410 119.361 0.049
RESID 86 (N): HA 4.152 4.152 4.682 -0.530
RESID 86 (N): C 176.834 176.834 177.815 -0.981
RESID 86 (N): CA 58.062 58.062 57.185 0.877
RESID 86 (N): CB 39.930 39.930 38.914 1.016
RESID 86 (N): H 8.615 8.615 8.979 -0.364
RESID 87 (N): N 117.077 117.077 119.325 -2.248
RESID 87 (N): HA 4.446 4.446 4.733 -0.287
RESID 87 (N): C 176.906 176.906 177.839 -0.933
RESID 87 (N): CA 55.602 55.602 55.904 -0.302
RESID 87 (N): CB 37.576 37.576 38.369 -0.793
RESID 87 (N): H 8.286 8.286 8.875 -0.589
RESID 88 (F): N 119.698 119.698 122.177 -2.479
RESID 88 (F): HA 4.478 4.478 4.588 -0.110
RESID 88 (F): C 177.057 177.057 176.854 0.203
RESID 88 (F): CA 59.546 59.546 60.821 -1.275
RESID 88 (F): CB 39.611 39.611 38.715 0.896
RESID 88 (F): H 7.909 7.909 8.272 -0.363
RESID 89 (F): N 116.219 116.219 117.797 -1.578
RESID 89 (F): HA 4.210 4.210 3.762 0.448
RESID 89 (F): C 177.637 177.637 177.182 0.455
RESID 89 (F): CA 58.752 58.752 61.432 -2.680
RESID 89 (F): CB 39.781 39.781 38.472 1.309
RESID 89 (F): H 8.049 8.049 8.232 -0.183
RESID 90 (W): N 117.712 117.712 119.059 -1.347
RESID 90 (W): HA 4.528 4.528 4.556 -0.028
RESID 90 (W): C 176.741 176.741 178.167 -1.426
RESID 90 (W): CA 58.109 58.109 59.004 -0.895
RESID 90 (W): CB 29.720 29.720 29.335 0.385
RESID 90 (W): H 8.257 8.257 7.971 0.286
RESID 91 (E): N 120.493 120.493 115.861 4.632
RESID 91 (E): HA 4.428 4.428 4.392 0.036
RESID 91 (E): C 176.393 176.393 175.728 0.665
RESID 91 (E): CA 57.193 57.193 56.392 0.802
RESID 91 (E): CB 29.850 29.850 31.119 -1.268
RESID 91 (E): H 7.988 7.988 8.361 -0.373
RESID 92 (N): N 119.006 119.006 120.569 -1.563
RESID 92 (N): HA 4.787 4.787 4.656 0.131
RESID 92 (N): C 174.284 174.284 174.209 0.075
RESID 92 (N): CA 53.198 53.198 54.253 -1.055
RESID 92 (N): CB 39.233 39.233 38.235 0.998
RESID 92 (N): H 8.203 8.203 8.524 -0.321
N HA C CA CB H
RESID 3 (E): 2.417 0.069 0.378 -0.056 0.618 0.290
RESID 4 (L): 0.829 -0.122 -1.039 -0.304 1.472 0.535
RESID 5 (E): -0.340 -0.215 -0.562 -0.006 0.701 -0.368
RESID 6 (T): -2.524 -0.055 -0.028 0.054 0.412 -0.595
RESID 7 (A): 0.224 0.092 -0.287 0.517 -0.036 -0.864
RESID 8 (M): 0.549 -0.567 -0.716 3.327 3.527 -0.563
RESID 9 (E): -3.756 0.015 0.462 0.012 -0.208 -0.485
RESID 10 (T): -0.233 0.054 -1.038 -0.209 -0.564 -0.309
RESID 11 (L): -2.389 -0.318 -0.274 0.758 0.199 0.106
RESID 12 (I): -0.715 0.561 -0.438 1.482 2.879 -0.866
RESID 13 (N): 2.049 -0.004 0.659 -0.085 -0.104 0.248
RESID 14 (V): 0.494 0.090 -0.037 0.294 0.533 0.698
RESID 15 (F): -4.485 -0.419 0.461 0.369 0.004 -2.101
RESID 16 (H): -2.666 0.077 -0.637 -0.838 -1.073 -0.838
RESID 17 (A): 0.223 0.191 ----- -0.888 0.007 0.509
RESID 18 (H): -2.372 0.063 ----- -1.380 1.639 -0.538
RESID 19 (S): ----- -0.278 ----- -2.164 -0.086 -----
RESID 20 (G): -2.366 ----- ----- -0.703 ----- -0.554
RESID 21 (K): ----- -0.205 ----- -0.060 -0.693 -----
RESID 22 (E): ----- -0.383 ----- 2.774 -2.182 -----
RESID 23 (G): 0.647 ----- ----- 0.966 ----- -0.104
RESID 24 (D): 1.366 0.249 ----- -2.342 1.637 -0.064
RESID 25 (K): ----- 0.185 ----- 0.135 0.794 -----
RESID 26 (Y): -1.469 -0.292 ----- 0.859 -0.223 0.963
RESID 27 (K): ----- 0.332 0.121 -0.086 -0.308 -----
RESID 28 (L): -2.798 0.101 4.551 -1.226 0.859 -0.228
RESID 29 (S): -3.274 -0.159 0.244 0.083 -0.128 -0.970
RESID 30 (K): 0.872 -0.253 -0.139 3.138 0.523 -0.059
RESID 31 (K): -0.064 -0.031 1.209 -0.527 0.487 0.533
RESID 32 (E): -0.589 -0.018 ----- 0.415 -0.607 -0.465
RESID 33 (L): 0.814 0.136 -0.241 -1.018 -0.776 -0.244
RESID 34 (K): 2.557 -0.331 -0.931 0.977 0.119 1.098
RESID 35 (E): -3.288 -0.039 -0.454 0.279 -0.466 0.206
RESID 36 (L): -0.368 -0.022 0.440 0.113 0.698 -0.445
RESID 37 (L): -0.897 -0.312 ----- -0.315 0.135 -0.317
RESID 38 (Q): -1.861 -0.258 -0.301 0.100 0.215 0.229
RESID 39 (T): -4.299 0.154 0.013 -0.974 0.712 -0.549
RESID 40 (E): -0.229 0.054 -0.346 0.490 0.913 0.157
RESID 41 (L): -3.465 0.427 -0.111 -0.780 1.234 0.079
RESID 42 (S): -2.914 -0.345 -0.129 -0.128 -0.120 -0.637
RESID 43 (G): 0.453 ----- 0.661 0.226 ----- -0.164
RESID 44 (F): 4.038 -0.094 -0.845 0.546 0.525 0.752
RESID 45 (L): -4.439 -0.524 1.560 -0.568 -1.022 -0.434
RESID 46 (D): -1.233 0.091 -0.318 -0.778 0.368 -0.386
RESID 47 (A): -0.888 0.109 -0.952 -1.221 0.458 0.001
RESID 48 (Q): -1.546 0.279 -3.410 -3.736 0.808 -0.976
RESID 49 (K): 0.742 -0.031 -1.339 -1.072 -0.050 -0.614
RESID 50 (D): 0.502 -0.062 0.348 0.829 -1.090 0.654
RESID 51 (V): 1.422 -0.116 1.508 1.217 -1.809 -0.061
RESID 52 (D): 1.229 0.007 ----- 1.042 -0.120 -0.232
RESID 53 (A): -4.532 -0.075 -0.122 0.173 1.472 0.129
RESID 54 (V): -2.487 -0.120 -0.001 -0.900 0.855 -0.954
RESID 55 (D): 0.891 -0.000 -0.247 -0.098 1.036 0.391
RESID 56 (K): -3.532 -0.087 0.367 0.099 -0.123 0.875
RESID 57 (V): -2.612 0.082 -0.528 -0.413 0.956 -1.401
RESID 58 (M): -2.312 0.313 1.453 -2.971 0.628 -0.947
RESID 59 (K): -0.542 0.090 ----- 0.163 0.632 0.860
RESID 60 (E): 0.688 -0.139 ----- 0.253 0.624 -0.309
RESID 61 (L): -3.217 -0.071 -3.376 -1.120 0.052 -0.780
RESID 62 (D): -2.729 0.198 -0.655 -1.693 0.943 -0.982
RESID 63 (E): 0.927 0.170 ----- -1.417 0.721 0.129
RESID 64 (N): 1.372 0.193 -1.562 -1.705 -0.922 -0.061
RESID 65 (G): -0.738 ----- -0.143 2.075 ----- -0.431
RESID 66 (D): -4.991 0.381 0.521 -2.675 -0.223 -0.491
RESID 67 (G): 3.119 ----- -0.160 -0.249 ----- 0.359
RESID 68 (E): -1.874 -0.309 1.006 0.318 -0.159 0.395
RESID 69 (V): -4.829 -0.254 1.080 0.803 -1.208 -0.074
RESID 70 (D): -4.708 0.019 -0.554 -1.571 -0.810 -0.047
RESID 71 (F): -0.100 -0.626 -0.750 1.340 0.035 0.095
RESID 72 (Q): 0.162 -0.076 -1.378 0.146 -0.301 -1.286
RESID 73 (E): -0.754 0.470 ----- -3.703 2.115 0.279
RESID 74 (Y): ----- -0.036 ----- -0.525 -0.738 -----
RESID 75 (V): 4.952 -0.064 -0.017 -0.282 -0.394 0.223
RESID 76 (V): 3.297 -0.020 1.208 1.140 0.163 0.473
RESID 77 (L): 1.108 0.117 0.592 0.376 -0.193 -0.447
RESID 78 (V): 2.412 -0.460 2.264 2.179 1.149 0.506
RESID 79 (A): 1.515 -0.054 -0.109 0.704 -0.394 0.427
RESID 80 (A): -0.489 0.193 2.585 0.232 -0.370 -0.787
RESID 81 (L): 0.084 0.218 -1.362 -0.221 0.561 0.514
RESID 82 (T): 2.952 0.675 0.397 0.916 -1.063 0.360
RESID 83 (V): 2.107 0.102 0.698 1.330 0.190 -0.359
RESID 84 (A): -2.013 0.274 0.557 -0.416 -0.859 -0.892
RESID 85 (M): 4.264 -0.441 ----- 2.275 2.337 -0.033
RESID 86 (N): 0.049 -0.530 -0.981 0.877 1.016 -0.364
RESID 87 (N): -2.248 -0.287 -0.933 -0.302 -0.793 -0.589
RESID 88 (F): -2.479 -0.110 0.203 -1.275 0.896 -0.363
RESID 89 (F): -1.578 0.448 0.455 -2.680 1.309 -0.183
RESID 90 (W): -1.347 -0.028 -1.426 -0.895 0.385 0.286
RESID 91 (E): 4.632 0.036 0.665 0.802 -1.268 -0.373
RESID 92 (N): -1.563 0.131 0.075 -1.055 0.998 -0.321
DATA CS_STAT_INFO N RMS: 2.394 ppm Count: 85 Average Difference: 0.587 +/- 2.335 ppm
DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 96 Average Difference: 0.005 +/- 0.256 ppm
DATA CS_STAT_INFO C RMS: 1.132 ppm Count: 72 Average Difference: 0.034 +/- 1.139 ppm
DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 91 Average Difference: 0.120 +/- 1.293 ppm
DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 86 Average Difference: -0.236 +/- 0.953 ppm
DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 85 Average Difference: 0.174 +/- 0.581 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 117.215 0.039
RESID 2 (S): HA 4.737 4.737 4.484 0.253
RESID 2 (S): C 175.320 175.320 175.494 -0.174
RESID 2 (S): CA 57.476 57.476 58.020 -0.544
RESID 2 (S): CB 64.594 64.594 64.038 0.556
RESID 2 (S): H 8.686 8.686 9.048 -0.362
RESID 3 (E): N 124.640 124.640 122.351 2.289
RESID 3 (E): HA 4.108 4.108 4.023 0.085
RESID 3 (E): C 178.972 178.972 178.313 0.659
RESID 3 (E): CA 60.375 60.375 60.524 -0.149
RESID 3 (E): CB 29.744 29.744 29.137 0.607
RESID 3 (E): H 9.242 9.242 8.939 0.303
RESID 4 (L): N 119.682 119.682 119.033 0.649
RESID 4 (L): HA 3.952 3.952 4.096 -0.144
RESID 4 (L): C 178.027 178.027 179.155 -1.128
RESID 4 (L): CA 58.179 58.179 58.120 0.059
RESID 4 (L): CB 42.308 42.308 40.715 1.593
RESID 4 (L): H 8.952 8.952 8.378 0.574
RESID 5 (E): N 118.542 118.542 119.413 -0.871
RESID 5 (E): HA 3.792 3.792 3.996 -0.204
RESID 5 (E): C 178.389 178.389 178.900 -0.511
RESID 5 (E): CA 60.051 60.051 60.099 -0.049
RESID 5 (E): CB 29.983 29.983 29.183 0.800
RESID 5 (E): H 7.968 7.968 8.366 -0.398
RESID 6 (T): N 114.278 114.278 117.441 -3.163
RESID 6 (T): HA 4.015 4.015 4.263 -0.248
RESID 6 (T): C 176.990 176.990 177.062 -0.072
RESID 6 (T): CA 66.450 66.450 66.743 -0.293
RESID 6 (T): CB 68.637 68.637 68.411 0.226
RESID 6 (T): H 8.177 8.177 8.780 -0.603
RESID 7 (A): N 126.659 126.659 126.532 0.127
RESID 7 (A): HA 4.163 4.163 4.089 0.074
RESID 7 (A): C 179.338 179.338 179.491 -0.153
RESID 7 (A): CA 55.815 55.815 55.153 0.662
RESID 7 (A): CB 18.184 18.184 18.202 -0.018
RESID 7 (A): H 8.166 8.166 8.943 -0.777
RESID 8 (M): N 117.727 117.727 117.495 0.232
RESID 8 (M): HA 3.731 3.731 4.312 -0.581
RESID 8 (M): C 178.071 178.071 179.074 -1.003
RESID 8 (M): CA 60.447 60.447 57.072 3.375
RESID 8 (M): CB 34.928 34.928 31.359 3.569
RESID 8 (M): H 8.090 8.090 8.726 -0.636
RESID 9 (E): N 117.303 117.303 120.634 -3.331
RESID 9 (E): HA 3.907 3.907 3.965 -0.058
RESID 9 (E): C 179.261 179.261 179.039 0.222
RESID 9 (E): CA 60.030 60.030 59.871 0.159
RESID 9 (E): CB 29.499 29.499 29.445 0.054
RESID 9 (E): H 8.603 8.603 9.066 -0.463
RESID 10 (T): N 117.583 117.583 118.203 -0.620
RESID 10 (T): HA 4.088 4.088 4.069 0.019
RESID 10 (T): C 175.758 175.758 176.682 -0.924
RESID 10 (T): CA 67.439 67.439 67.565 -0.126
RESID 10 (T): CB 68.014 68.014 68.549 -0.535
RESID 10 (T): H 8.483 8.483 8.810 -0.327
RESID 11 (L): N 119.623 119.623 122.502 -2.879
RESID 11 (L): HA 3.970 3.970 4.376 -0.406
RESID 11 (L): C 178.935 178.935 179.389 -0.454
RESID 11 (L): CA 59.175 59.175 58.414 0.761
RESID 11 (L): CB 41.861 41.861 41.752 0.109
RESID 11 (L): H 8.013 8.013 8.455 -0.442
RESID 12 (I): N 119.751 119.751 120.522 -0.771
RESID 12 (I): HA 3.993 3.993 3.521 0.472
RESID 12 (I): C 177.717 177.717 178.197 -0.480
RESID 12 (I): CA 65.748 65.748 64.207 1.541
RESID 12 (I): CB 39.266 39.266 36.278 2.988
RESID 12 (I): H 7.708 7.708 8.941 -1.233
RESID 13 (N): N 121.260 121.260 119.681 1.579
RESID 13 (N): HA 4.567 4.567 4.520 0.047
RESID 13 (N): C 178.941 178.941 178.387 0.554
RESID 13 (N): CA 56.339 56.339 57.381 -1.042
RESID 13 (N): CB 38.094 38.094 38.575 -0.481
RESID 13 (N): H 9.125 9.125 8.871 0.254
RESID 14 (V): N 120.868 120.868 121.043 -0.175
RESID 14 (V): HA 3.867 3.867 3.713 0.154
RESID 14 (V): C 177.827 177.827 177.866 -0.039
RESID 14 (V): CA 66.715 66.715 67.235 -0.520
RESID 14 (V): CB 31.902 31.902 32.077 -0.175
RESID 14 (V): H 8.965 8.965 8.548 0.417
RESID 15 (F): N 117.672 117.672 121.503 -3.831
RESID 15 (F): HA 3.446 3.446 3.838 -0.392
RESID 15 (F): C 177.713 177.713 176.929 0.784
RESID 15 (F): CA 62.441 62.441 62.148 0.293
RESID 15 (F): CB 39.181 39.181 39.210 -0.029
RESID 15 (F): H 6.968 6.968 9.090 -2.122
RESID 16 (H): N 115.122 115.122 120.738 -5.616
RESID 16 (H): HA 4.369 4.369 4.268 0.101
RESID 16 (H): C 176.987 176.987 177.743 -0.756
RESID 16 (H): CA 58.413 58.413 59.127 -0.714
RESID 16 (H): CB 28.260 28.260 29.742 -1.482
RESID 16 (H): H 8.020 8.020 9.483 -1.463
RESID 17 (A): N 122.533 122.533 121.521 1.012
RESID 17 (A): HA 4.117 4.117 3.908 0.209
RESID 17 (A): CA 54.064 54.064 54.996 -0.932
RESID 17 (A): CB 17.908 17.908 18.040 -0.131
RESID 17 (A): H 8.282 8.282 8.708 -0.426
RESID 18 (H): N 113.127 113.127 117.491 -4.364
RESID 18 (H): HA 4.408 4.408 4.265 0.143
RESID 18 (H): CA 57.248 57.248 59.326 -2.078
RESID 18 (H): CB 31.262 31.262 29.432 1.830
RESID 18 (H): H 7.124 7.124 8.656 -1.532
RESID 19 (S): HA 3.963 3.963 4.234 -0.271
RESID 19 (S): CA 59.969 59.969 62.539 -2.570
RESID 19 (S): CB 62.416 62.416 62.443 -0.027
RESID 20 (G): N 107.243 107.243 109.664 -2.421
RESID 20 (G): CA 46.114 46.114 47.004 -0.890
RESID 20 (G): H 7.915 7.915 8.135 -0.220
RESID 21 (K): HA 3.957 3.957 4.044 -0.087
RESID 21 (K): CA 58.045 58.045 58.703 -0.658
RESID 21 (K): CB 31.937 31.937 31.885 0.052
RESID 22 (E): HA 4.042 4.042 4.136 -0.094
RESID 22 (E): CA 58.755 58.755 58.535 0.220
RESID 22 (E): CB 30.184 30.184 30.632 -0.448
RESID 23 (G): N 111.113 111.113 106.177 4.936
RESID 23 (G): CA 46.790 46.790 44.490 2.300
RESID 23 (G): H 8.435 8.435 8.256 0.179
RESID 24 (D): N 123.994 123.994 121.998 1.996
RESID 24 (D): HA 4.496 4.496 4.604 -0.108
RESID 24 (D): CA 54.286 54.286 53.596 0.690
RESID 24 (D): CB 42.002 42.002 42.359 -0.357
RESID 24 (D): H 8.501 8.501 7.835 0.666
RESID 25 (K): HA 4.442 4.442 4.043 0.399
RESID 25 (K): CA 56.523 56.523 57.729 -1.206
RESID 25 (K): CB 33.271 33.271 32.301 0.970
RESID 26 (Y): N 119.967 119.967 114.797 5.170
RESID 26 (Y): HA 4.792 4.792 4.685 0.107
RESID 26 (Y): CA 57.019 57.019 56.741 0.278
RESID 26 (Y): CB 38.431 38.431 38.814 -0.383
RESID 26 (Y): H 8.712 8.712 8.209 0.503
RESID 27 (K): HA 5.299 5.299 4.881 0.418
RESID 27 (K): C 174.308 174.308 173.878 0.430
RESID 27 (K): CA 54.365 54.365 54.937 -0.572
RESID 27 (K): CB 37.394 37.394 37.569 -0.175
RESID 28 (L): N 121.194 121.194 123.611 -2.417
RESID 28 (L): HA 4.720 4.720 4.672 0.048
RESID 28 (L): C 178.895 178.895 174.463 4.432
RESID 28 (L): CA 52.968 52.968 53.521 -0.553
RESID 28 (L): CB 46.211 46.211 45.317 0.894
RESID 28 (L): H 8.632 8.632 8.894 -0.262
RESID 29 (S): N 119.705 119.705 121.548 -1.843
RESID 29 (S): HA 4.987 4.987 4.772 0.215
RESID 29 (S): C 175.742 175.742 175.026 0.716
RESID 29 (S): CA 57.873 57.873 57.113 0.760
RESID 29 (S): CB 64.531 64.531 65.036 -0.505
RESID 29 (S): H 8.901 8.901 9.576 -0.675
RESID 30 (K): N 124.208 124.208 120.430 3.778
RESID 30 (K): HA 3.814 3.814 4.144 -0.330
RESID 30 (K): C 178.469 178.469 178.414 0.055
RESID 30 (K): CA 61.433 61.433 57.360 4.073
RESID 30 (K): CB 32.269 32.269 31.179 1.090
RESID 30 (K): H 8.836 8.836 8.901 -0.065
RESID 31 (K): N 119.570 119.570 120.360 -0.790
RESID 31 (K): HA 4.046 4.046 4.152 -0.106
RESID 31 (K): C 179.409 179.409 178.197 1.212
RESID 31 (K): CA 59.223 59.223 59.228 -0.005
RESID 31 (K): CB 32.386 32.386 31.943 0.443
RESID 31 (K): H 8.597 8.597 7.548 1.049
RESID 32 (E): N 119.551 119.551 119.830 -0.279
RESID 32 (E): HA 4.046 4.046 4.074 -0.028
RESID 32 (E): CA 58.998 58.998 58.731 0.267
RESID 32 (E): CB 28.470 28.470 29.130 -0.660
RESID 32 (E): H 7.442 7.442 8.076 -0.634
RESID 33 (L): N 121.725 121.725 120.408 1.317
RESID 33 (L): HA 4.068 4.068 4.001 0.067
RESID 33 (L): C 177.279 177.279 178.574 -1.295
RESID 33 (L): CA 57.396 57.396 58.426 -1.030
RESID 33 (L): CB 40.585 40.585 41.538 -0.954
RESID 33 (L): H 8.579 8.579 7.729 0.850
RESID 34 (K): N 120.543 120.543 118.588 1.955
RESID 34 (K): HA 3.636 3.636 3.961 -0.325
RESID 34 (K): C 177.868 177.868 179.036 -1.168
RESID 34 (K): CA 60.704 60.704 60.000 0.704
RESID 34 (K): CB 31.870 31.870 32.238 -0.368
RESID 34 (K): H 8.618 8.618 7.521 1.097
RESID 35 (E): N 117.340 117.340 119.078 -1.738
RESID 35 (E): HA 4.007 4.007 4.152 -0.145
RESID 35 (E): C 179.008 179.008 179.336 -0.328
RESID 35 (E): CA 59.366 59.366 58.489 0.877
RESID 35 (E): CB 29.195 29.195 29.375 -0.180
RESID 35 (E): H 7.713 7.713 7.549 0.164
RESID 36 (L): N 122.745 122.745 122.114 0.631
RESID 36 (L): HA 4.013 4.013 4.027 -0.014
RESID 36 (L): C 178.646 178.646 178.230 0.416
RESID 36 (L): CA 58.376 58.376 58.440 -0.064
RESID 36 (L): CB 41.888 41.888 40.876 1.012
RESID 36 (L): H 8.150 8.150 8.840 -0.690
RESID 37 (L): N 118.881 118.881 120.240 -1.359
RESID 37 (L): HA 3.748 3.748 4.028 -0.280
RESID 37 (L): CA 58.361 58.361 58.521 -0.160
RESID 37 (L): CB 41.413 41.413 41.212 0.201
RESID 37 (L): H 8.495 8.495 7.974 0.521
RESID 38 (Q): N 115.311 115.311 116.984 -1.673
RESID 38 (Q): HA 3.789 3.789 4.060 -0.271
RESID 38 (Q): C 177.826 177.826 178.153 -0.327
RESID 38 (Q): CA 58.860 58.860 58.725 0.135
RESID 38 (Q): CB 28.321 28.321 28.096 0.225
RESID 38 (Q): H 8.348 8.348 7.970 0.378
RESID 39 (T): N 112.151 112.151 116.737 -4.586
RESID 39 (T): HA 4.186 4.186 4.004 0.182
RESID 39 (T): C 177.166 177.166 177.288 -0.122
RESID 39 (T): CA 65.284 65.284 66.929 -1.645
RESID 39 (T): CB 69.179 69.179 68.657 0.522
RESID 39 (T): H 7.872 7.872 8.457 -0.585
RESID 40 (E): N 119.602 119.602 120.899 -1.297
RESID 40 (E): HA 4.366 4.366 4.359 0.007
RESID 40 (E): C 178.228 178.228 178.784 -0.556
RESID 40 (E): CA 58.623 58.623 57.847 0.776
RESID 40 (E): CB 30.934 30.934 29.854 1.080
RESID 40 (E): H 8.713 8.713 8.807 -0.094
RESID 41 (L): N 118.018 118.018 122.400 -4.382
RESID 41 (L): HA 5.132 5.132 4.597 0.535
RESID 41 (L): C 176.993 176.993 176.737 0.256
RESID 41 (L): CA 52.819 52.819 53.874 -1.056
RESID 41 (L): CB 41.962 41.962 40.108 1.854
RESID 41 (L): H 8.243 8.243 8.154 0.089
RESID 42 (S): N 114.483 114.483 117.493 -3.010
RESID 42 (S): HA 3.950 3.950 4.216 -0.266
RESID 42 (S): C 176.651 176.651 176.930 -0.279
RESID 42 (S): CA 62.225 62.225 62.558 -0.333
RESID 42 (S): CB 62.675 62.675 63.021 -0.346
RESID 42 (S): H 7.019 7.019 7.876 -0.857
RESID 43 (G): N 109.381 109.381 108.901 0.480
RESID 43 (G): C 176.476 176.476 175.694 0.782
RESID 43 (G): CA 47.019 47.019 46.629 0.390
RESID 43 (G): H 8.666 8.666 8.792 -0.126
RESID 44 (F): N 124.390 124.390 121.631 2.759
RESID 44 (F): HA 4.327 4.327 4.676 -0.349
RESID 44 (F): C 176.516 176.516 177.908 -1.392
RESID 44 (F): CA 60.094 60.094 60.347 -0.253
RESID 44 (F): CB 39.224 39.224 38.961 0.263
RESID 44 (F): H 8.226 8.226 7.873 0.353
RESID 45 (L): N 117.156 117.156 121.060 -3.904
RESID 45 (L): HA 3.418 3.418 4.139 -0.721
RESID 45 (L): C 179.673 179.673 178.034 1.639
RESID 45 (L): CA 57.522 57.522 58.137 -0.615
RESID 45 (L): CB 40.614 40.614 41.678 -1.064
RESID 45 (L): H 8.627 8.627 9.035 -0.408
RESID 46 (D): N 117.663 117.663 118.672 -1.009
RESID 46 (D): HA 4.345 4.345 4.300 0.045
RESID 46 (D): C 177.844 177.844 178.517 -0.673
RESID 46 (D): CA 56.784 56.784 57.352 -0.568
RESID 46 (D): CB 41.130 41.130 40.721 0.409
RESID 46 (D): H 7.933 7.933 7.915 0.018
RESID 47 (A): N 119.795 119.795 121.856 -2.061
RESID 47 (A): HA 4.203 4.203 4.060 0.143
RESID 47 (A): C 179.300 179.300 179.981 -0.681
RESID 47 (A): CA 53.362 53.362 54.939 -1.577
RESID 47 (A): CB 19.011 19.011 18.647 0.364
RESID 47 (A): H 7.380 7.380 7.593 -0.213
RESID 48 (Q): N 115.955 115.955 115.874 0.081
RESID 48 (Q): HA 4.270 4.270 4.227 0.043
RESID 48 (Q): C 175.355 175.355 178.145 -2.790
RESID 48 (Q): CA 54.026 54.026 57.562 -3.536
RESID 48 (Q): CB 28.560 28.560 27.843 0.717
RESID 48 (Q): H 7.369 7.369 8.603 -1.234
RESID 49 (K): N 119.402 119.402 121.243 -1.841
RESID 49 (K): HA 4.016 4.016 4.066 -0.050
RESID 49 (K): C 176.255 176.255 177.979 -1.724
RESID 49 (K): CA 58.184 58.184 58.998 -0.814
RESID 49 (K): CB 32.103 32.103 32.298 -0.195
RESID 49 (K): H 7.152 7.152 7.440 -0.288
RESID 50 (D): N 117.172 117.172 117.462 -0.290
RESID 50 (D): HA 4.595 4.595 4.775 -0.180
RESID 50 (D): C 175.916 175.916 176.201 -0.285
RESID 50 (D): CA 54.217 54.217 54.831 -0.614
RESID 50 (D): CB 40.309 40.309 40.946 -0.637
RESID 50 (D): H 8.338 8.338 8.125 0.213
RESID 51 (V): N 121.648 121.648 118.094 3.554
RESID 51 (V): HA 3.997 3.997 4.178 -0.181
RESID 51 (V): C 177.128 177.128 176.439 0.689
RESID 51 (V): CA 62.404 62.404 61.959 0.445
RESID 51 (V): CB 31.921 31.921 32.601 -0.680
RESID 51 (V): H 7.604 7.604 7.427 0.177
RESID 52 (D): N 129.202 129.202 121.267 7.935
RESID 52 (D): HA 4.273 4.273 4.112 0.161
RESID 52 (D): CA 58.183 58.183 57.068 1.115
RESID 52 (D): CB 40.935 40.935 40.238 0.697
RESID 52 (D): H 8.702 8.702 8.583 0.119
RESID 53 (A): N 118.401 118.401 121.457 -3.056
RESID 53 (A): HA 4.012 4.012 3.897 0.115
RESID 53 (A): C 179.448 179.448 178.527 0.921
RESID 53 (A): CA 55.053 55.053 55.162 -0.109
RESID 53 (A): CB 19.364 19.364 18.680 0.684
RESID 53 (A): H 8.478 8.478 8.380 0.098
RESID 54 (V): N 115.050 115.050 118.397 -3.347
RESID 54 (V): HA 3.542 3.542 3.696 -0.154
RESID 54 (V): C 177.000 177.000 177.020 -0.020
RESID 54 (V): CA 65.220 65.220 65.400 -0.180
RESID 54 (V): CB 32.059 32.059 30.949 1.110
RESID 54 (V): H 6.988 6.988 8.110 -1.122
RESID 55 (D): N 120.834 120.834 119.927 0.907
RESID 55 (D): HA 4.278 4.278 4.329 -0.051
RESID 55 (D): C 178.307 178.307 178.247 0.060
RESID 55 (D): CA 57.623 57.623 57.742 -0.119
RESID 55 (D): CB 41.777 41.777 40.685 1.092
RESID 55 (D): H 8.157 8.157 8.585 -0.428
RESID 56 (K): N 115.672 115.672 119.115 -3.443
RESID 56 (K): HA 3.888 3.888 4.087 -0.199
RESID 56 (K): C 179.372 179.372 179.284 0.088
RESID 56 (K): CA 59.608 59.608 58.517 1.091
RESID 56 (K): CB 32.378 32.378 32.190 0.188
RESID 56 (K): H 8.348 8.348 7.538 0.810
RESID 57 (V): N 118.238 118.238 120.902 -2.664
RESID 57 (V): HA 3.729 3.729 3.620 0.109
RESID 57 (V): C 177.541 177.541 177.986 -0.445
RESID 57 (V): CA 65.702 65.702 66.584 -0.882
RESID 57 (V): CB 31.918 31.918 31.821 0.097
RESID 57 (V): H 7.003 7.003 8.641 -1.638
RESID 58 (M): N 115.998 115.998 119.006 -3.008
RESID 58 (M): HA 4.313 4.313 4.059 0.254
RESID 58 (M): C 179.857 179.857 177.911 1.946
RESID 58 (M): CA 56.717 56.717 59.191 -2.474
RESID 58 (M): CB 32.366 32.366 32.528 -0.162
RESID 58 (M): H 7.836 7.836 8.888 -1.052
RESID 59 (K): N 119.682 119.682 119.871 -0.189
RESID 59 (K): HA 4.088 4.088 3.894 0.194
RESID 59 (K): CA 59.442 59.442 59.722 -0.280
RESID 59 (K): CB 32.504 32.504 32.212 0.293
RESID 59 (K): H 8.619 8.619 8.439 0.180
RESID 60 (E): N 119.917 119.917 119.968 -0.051
RESID 60 (E): HA 3.936 3.936 4.011 -0.075
RESID 60 (E): CA 59.240 59.240 59.372 -0.132
RESID 60 (E): CB 30.089 30.089 29.066 1.023
RESID 60 (E): H 7.721 7.721 7.924 -0.203
RESID 61 (L): N 116.614 116.614 119.682 -3.068
RESID 61 (L): HA 4.023 4.023 4.117 -0.094
RESID 61 (L): C 175.845 175.845 179.525 -3.680
RESID 61 (L): CA 56.515 56.515 57.966 -1.451
RESID 61 (L): CB 41.218 41.218 40.875 0.343
RESID 61 (L): H 7.429 7.429 7.617 -0.188
RESID 62 (D): N 116.147 116.147 120.710 -4.563
RESID 62 (D): HA 4.523 4.523 4.368 0.155
RESID 62 (D): C 177.790 177.790 178.748 -0.958
RESID 62 (D): CA 55.426 55.426 57.251 -1.825
RESID 62 (D): CB 41.880 41.880 40.775 1.105
RESID 62 (D): H 7.423 7.423 8.335 -0.912
RESID 63 (E): N 119.660 119.660 119.718 -0.058
RESID 63 (E): HA 4.136 4.136 3.990 0.146
RESID 63 (E): CA 57.377 57.377 59.089 -1.712
RESID 63 (E): CB 29.989 29.989 29.077 0.912
RESID 63 (E): H 7.837 7.837 8.931 -1.094
RESID 64 (N): N 118.376 118.376 118.107 0.269
RESID 64 (N): HA 4.862 4.862 4.509 0.353
RESID 64 (N): C 176.216 176.216 176.905 -0.689
RESID 64 (N): CA 52.688 52.688 54.598 -1.910
RESID 64 (N): CB 38.185 38.185 38.312 -0.127
RESID 64 (N): H 8.012 8.012 8.496 -0.484
RESID 65 (G): N 107.248 107.248 107.490 -0.242
RESID 65 (G): C 173.971 173.971 175.352 -1.381
RESID 65 (G): CA 47.136 47.136 45.969 1.167
RESID 65 (G): H 7.989 7.989 8.384 -0.395
RESID 66 (D): N 116.989 116.989 120.810 -3.821
RESID 66 (D): HA 4.788 4.788 4.429 0.359
RESID 66 (D): C 177.289 177.289 176.882 0.407
RESID 66 (D): CA 54.166 54.166 55.926 -1.760
RESID 66 (D): CB 40.987 40.987 41.221 -0.234
RESID 66 (D): H 8.233 8.233 7.642 0.591
RESID 67 (G): N 108.642 108.642 106.888 1.754
RESID 67 (G): C 172.757 172.757 172.942 -0.185
RESID 67 (G): CA 45.216 45.216 45.944 -0.728
RESID 67 (G): H 8.274 8.274 8.195 0.079
RESID 68 (E): N 118.614 118.614 118.928 -0.314
RESID 68 (E): HA 4.955 4.955 4.597 0.358
RESID 68 (E): C 175.881 175.881 174.452 1.429
RESID 68 (E): CA 55.365 55.365 55.605 -0.240
RESID 68 (E): CB 33.488 33.488 33.632 -0.144
RESID 68 (E): H 8.404 8.404 8.004 0.400
RESID 69 (V): N 117.572 117.572 122.158 -4.586
RESID 69 (V): HA 4.765 4.765 4.985 -0.220
RESID 69 (V): C 174.820 174.820 174.108 0.712
RESID 69 (V): CA 59.951 59.951 59.556 0.395
RESID 69 (V): CB 34.352 34.352 35.190 -0.837
RESID 69 (V): H 9.167 9.167 9.105 0.062
RESID 70 (D): N 122.616 122.616 127.836 -5.220
RESID 70 (D): HA 5.214 5.214 5.112 0.102
RESID 70 (D): C 175.822 175.822 176.751 -0.929
RESID 70 (D): CA 51.376 51.376 52.457 -1.081
RESID 70 (D): CB 42.192 42.192 43.589 -1.397
RESID 70 (D): H 8.292 8.292 8.021 0.271
RESID 71 (F): N 119.243 119.243 119.562 -0.319
RESID 71 (F): HA 2.751 2.751 3.592 -0.841
RESID 71 (F): C 176.387 176.387 177.033 -0.646
RESID 71 (F): CA 62.965 62.965 61.393 1.572
RESID 71 (F): CB 39.141 39.141 39.094 0.047
RESID 71 (F): H 8.889 8.889 8.479 0.410
RESID 72 (Q): N 116.655 116.655 116.711 -0.056
RESID 72 (Q): HA 3.708 3.708 3.743 -0.035
RESID 72 (Q): C 177.102 177.102 178.367 -1.265
RESID 72 (Q): CA 59.275 59.275 59.286 -0.011
RESID 72 (Q): CB 28.167 28.167 28.474 -0.307
RESID 72 (Q): H 8.021 8.021 9.423 -1.402
RESID 73 (E): N 119.195 119.195 119.894 -0.699
RESID 73 (E): HA 4.493 4.493 4.009 0.484
RESID 73 (E): CA 55.179 55.179 58.922 -3.744
RESID 73 (E): CB 31.814 31.814 29.653 2.161
RESID 73 (E): H 8.066 8.066 7.874 0.192
RESID 74 (Y): HA 4.086 4.086 4.150 -0.064
RESID 74 (Y): CA 60.497 60.497 61.138 -0.641
RESID 74 (Y): CB 37.826 37.826 38.630 -0.804
RESID 75 (V): N 120.072 120.072 116.528 3.544
RESID 75 (V): HA 2.983 2.983 3.064 -0.081
RESID 75 (V): C 177.295 177.295 177.252 0.043
RESID 75 (V): CA 65.692 65.692 66.454 -0.762
RESID 75 (V): CB 30.618 30.618 31.076 -0.458
RESID 75 (V): H 8.291 8.291 8.178 0.113
RESID 76 (V): N 121.367 121.367 120.062 1.305
RESID 76 (V): HA 3.520 3.520 3.516 0.004
RESID 76 (V): C 178.847 178.847 177.218 1.629
RESID 76 (V): CA 66.553 66.553 65.942 0.611
RESID 76 (V): CB 31.388 31.388 31.554 -0.166
RESID 76 (V): H 7.571 7.571 7.403 0.168
RESID 77 (L): N 123.054 123.054 121.294 1.760
RESID 77 (L): HA 4.129 4.129 3.982 0.147
RESID 77 (L): C 179.065 179.065 177.998 1.067
RESID 77 (L): CA 58.492 58.492 58.392 0.100
RESID 77 (L): CB 41.296 41.296 41.730 -0.434
RESID 77 (L): H 7.360 7.360 7.681 -0.321
RESID 78 (V): N 119.163 119.163 115.772 3.391
RESID 78 (V): HA 3.273 3.273 3.508 -0.235
RESID 78 (V): C 180.217 180.217 177.682 2.535
RESID 78 (V): CA 67.270 67.270 66.496 0.774
RESID 78 (V): CB 31.181 31.181 31.043 0.138
RESID 78 (V): H 8.192 8.192 7.531 0.661
RESID 79 (A): N 125.884 125.884 122.822 3.062
RESID 79 (A): HA 3.797 3.797 3.826 -0.029
RESID 79 (A): C 178.708 178.708 179.021 -0.313
RESID 79 (A): CA 55.891 55.891 55.201 0.690
RESID 79 (A): CB 17.363 17.363 17.718 -0.355
RESID 79 (A): H 9.067 9.067 8.587 0.480
RESID 80 (A): N 121.108 121.108 121.858 -0.750
RESID 80 (A): HA 4.124 4.124 3.978 0.146
RESID 80 (A): C 182.175 182.175 179.701 2.474
RESID 80 (A): CA 55.423 55.423 55.207 0.216
RESID 80 (A): CB 17.669 17.669 18.114 -0.445
RESID 80 (A): H 7.776 7.776 8.729 -0.953
RESID 81 (L): N 118.519 118.519 118.238 0.281
RESID 81 (L): HA 4.118 4.118 3.881 0.237
RESID 81 (L): C 177.959 177.959 179.323 -1.364
RESID 81 (L): CA 57.489 57.489 58.079 -0.590
RESID 81 (L): CB 42.169 42.169 41.564 0.605
RESID 81 (L): H 8.097 8.097 7.960 0.137
RESID 82 (T): N 119.572 119.572 116.284 3.288
RESID 82 (T): HA 3.777 3.777 3.407 0.370
RESID 82 (T): C 176.911 176.911 176.537 0.374
RESID 82 (T): CA 68.058 68.058 66.758 1.300
RESID 82 (T): CB 67.402 67.402 68.443 -1.041
RESID 82 (T): H 8.537 8.537 8.284 0.253
RESID 83 (V): N 123.805 123.805 122.024 1.781
RESID 83 (V): HA 3.730 3.730 3.979 -0.249
RESID 83 (V): C 177.787 177.787 177.311 0.476
RESID 83 (V): CA 67.394 67.394 64.967 2.427
RESID 83 (V): CB 31.691 31.691 31.325 0.367
RESID 83 (V): H 8.283 8.283 8.704 -0.421
RESID 84 (A): N 121.134 121.134 122.623 -1.489
RESID 84 (A): HA 4.236 4.236 4.078 0.158
RESID 84 (A): C 180.511 180.511 179.802 0.709
RESID 84 (A): CA 55.175 55.175 55.357 -0.182
RESID 84 (A): CB 17.427 17.427 18.346 -0.919
RESID 84 (A): H 7.466 7.466 8.383 -0.917
RESID 85 (M): N 121.755 121.755 117.877 3.878
RESID 85 (M): HA 3.796 3.796 4.239 -0.443
RESID 85 (M): CA 59.656 59.656 58.940 0.716
RESID 85 (M): CB 33.653 33.653 33.237 0.416
RESID 85 (M): H 8.549 8.549 8.488 0.061
RESID 86 (N): N 119.410 119.410 118.675 0.735
RESID 86 (N): HA 4.152 4.152 4.726 -0.574
RESID 86 (N): C 176.834 176.834 177.572 -0.738
RESID 86 (N): CA 58.062 58.062 55.894 2.168
RESID 86 (N): CB 39.930 39.930 37.547 2.383
RESID 86 (N): H 8.615 8.615 9.042 -0.427
RESID 87 (N): N 117.077 117.077 120.106 -3.029
RESID 87 (N): HA 4.446 4.446 4.858 -0.412
RESID 87 (N): C 176.906 176.906 177.183 -0.277
RESID 87 (N): CA 55.602 55.602 56.637 -1.035
RESID 87 (N): CB 37.576 37.576 38.181 -0.605
RESID 87 (N): H 8.286 8.286 8.887 -0.601
RESID 88 (F): N 119.698 119.698 120.266 -0.568
RESID 88 (F): HA 4.478 4.478 4.261 0.217
RESID 88 (F): C 177.057 177.057 177.281 -0.224
RESID 88 (F): CA 59.546 59.546 61.135 -1.589
RESID 88 (F): CB 39.611 39.611 38.888 0.723
RESID 88 (F): H 7.909 7.909 7.995 -0.086
RESID 89 (F): N 116.219 116.219 118.775 -2.556
RESID 89 (F): HA 4.210 4.210 3.875 0.335
RESID 89 (F): C 177.637 177.637 176.993 0.644
RESID 89 (F): CA 58.752 58.752 62.173 -3.421
RESID 89 (F): CB 39.781 39.781 38.496 1.285
RESID 89 (F): H 8.049 8.049 7.504 0.545
RESID 90 (W): N 117.712 117.712 118.151 -0.439
RESID 90 (W): HA 4.528 4.528 4.372 0.156
RESID 90 (W): C 176.741 176.741 178.405 -1.664
RESID 90 (W): CA 58.109 58.109 59.810 -1.701
RESID 90 (W): CB 29.720 29.720 28.934 0.785
RESID 90 (W): H 8.257 8.257 8.129 0.128
RESID 91 (E): N 120.493 120.493 117.201 3.292
RESID 91 (E): HA 4.428 4.428 4.126 0.302
RESID 91 (E): C 176.393 176.393 177.422 -1.029
RESID 91 (E): CA 57.193 57.193 57.316 -0.123
RESID 91 (E): CB 29.850 29.850 29.873 -0.024
RESID 91 (E): H 7.988 7.988 7.762 0.226
RESID 92 (N): N 119.006 119.006 120.047 -1.041
RESID 92 (N): HA 4.787 4.787 4.050 0.737
RESID 92 (N): C 174.284 174.284 173.638 0.646
RESID 92 (N): CA 53.198 53.198 54.145 -0.947
RESID 92 (N): CB 39.233 39.233 38.131 1.102
RESID 92 (N): H 8.203 8.203 7.956 0.247
N HA C CA CB H
RESID 3 (E): 2.289 0.085 0.659 -0.149 0.607 0.303
RESID 4 (L): 0.649 -0.144 -1.128 0.059 1.593 0.574
RESID 5 (E): -0.871 -0.204 -0.511 -0.049 0.800 -0.398
RESID 6 (T): -3.163 -0.248 -0.072 -0.293 0.226 -0.603
RESID 7 (A): 0.127 0.074 -0.153 0.662 -0.018 -0.777
RESID 8 (M): 0.232 -0.581 -1.003 3.375 3.569 -0.636
RESID 9 (E): -3.331 -0.058 0.222 0.159 0.054 -0.463
RESID 10 (T): -0.620 0.019 -0.924 -0.126 -0.535 -0.327
RESID 11 (L): -2.879 -0.406 -0.454 0.761 0.109 -0.442
RESID 12 (I): -0.771 0.472 -0.480 1.541 2.988 -1.233
RESID 13 (N): 1.579 0.047 0.554 -1.042 -0.481 0.254
RESID 14 (V): -0.175 0.154 -0.039 -0.520 -0.175 0.417
RESID 15 (F): -3.831 -0.392 0.784 0.293 -0.029 -2.122
RESID 16 (H): -5.616 0.101 -0.756 -0.714 -1.482 -1.463
RESID 17 (A): 1.012 0.209 ----- -0.932 -0.131 -0.426
RESID 18 (H): -4.364 0.143 ----- -2.078 1.830 -1.532
RESID 19 (S): ----- -0.271 ----- -2.570 -0.027 -----
RESID 20 (G): -2.421 ----- ----- -0.890 ----- -0.220
RESID 21 (K): ----- -0.087 ----- -0.658 0.052 -----
RESID 22 (E): ----- -0.094 ----- 0.220 -0.448 -----
RESID 23 (G): 4.936 ----- ----- 2.300 ----- 0.179
RESID 24 (D): 1.996 -0.108 ----- 0.690 -0.357 0.666
RESID 25 (K): ----- 0.399 ----- -1.206 0.970 -----
RESID 26 (Y): 5.170 0.107 ----- 0.278 -0.383 0.503
RESID 27 (K): ----- 0.418 0.430 -0.572 -0.175 -----
RESID 28 (L): -2.417 0.048 4.432 -0.553 0.894 -0.262
RESID 29 (S): -1.843 0.215 0.716 0.760 -0.505 -0.675
RESID 30 (K): 3.778 -0.330 0.055 4.073 1.090 -0.065
RESID 31 (K): -0.790 -0.106 1.212 -0.005 0.443 1.049
RESID 32 (E): -0.279 -0.028 ----- 0.267 -0.660 -0.634
RESID 33 (L): 1.317 0.067 -1.295 -1.030 -0.954 0.850
RESID 34 (K): 1.955 -0.325 -1.168 0.704 -0.368 1.097
RESID 35 (E): -1.738 -0.145 -0.328 0.877 -0.180 0.164
RESID 36 (L): 0.631 -0.014 0.416 -0.064 1.012 -0.690
RESID 37 (L): -1.359 -0.280 ----- -0.160 0.201 0.521
RESID 38 (Q): -1.673 -0.271 -0.327 0.135 0.225 0.378
RESID 39 (T): -4.586 0.182 -0.122 -1.645 0.522 -0.585
RESID 40 (E): -1.297 0.007 -0.556 0.776 1.080 -0.094
RESID 41 (L): -4.382 0.535 0.256 -1.056 1.854 0.089
RESID 42 (S): -3.010 -0.266 -0.279 -0.333 -0.346 -0.857
RESID 43 (G): 0.480 ----- 0.782 0.390 ----- -0.126
RESID 44 (F): 2.759 -0.349 -1.392 -0.253 0.263 0.353
RESID 45 (L): -3.904 -0.721 1.639 -0.615 -1.064 -0.408
RESID 46 (D): -1.009 0.045 -0.673 -0.568 0.409 0.018
RESID 47 (A): -2.061 0.143 -0.681 -1.577 0.364 -0.213
RESID 48 (Q): 0.081 0.043 -2.790 -3.536 0.717 -1.234
RESID 49 (K): -1.841 -0.050 -1.724 -0.814 -0.195 -0.288
RESID 50 (D): -0.290 -0.180 -0.285 -0.614 -0.637 0.213
RESID 51 (V): 3.554 -0.181 0.689 0.445 -0.680 0.177
RESID 52 (D): 7.935 0.161 ----- 1.115 0.697 0.119
RESID 53 (A): -3.056 0.115 0.921 -0.109 0.684 0.098
RESID 54 (V): -3.347 -0.154 -0.020 -0.180 1.110 -1.122
RESID 55 (D): 0.907 -0.051 0.060 -0.119 1.092 -0.428
RESID 56 (K): -3.443 -0.199 0.088 1.091 0.188 0.810
RESID 57 (V): -2.664 0.109 -0.445 -0.882 0.097 -1.638
RESID 58 (M): -3.008 0.254 1.946 -2.474 -0.162 -1.052
RESID 59 (K): -0.189 0.194 ----- -0.280 0.293 0.180
RESID 60 (E): -0.051 -0.075 ----- -0.132 1.023 -0.203
RESID 61 (L): -3.068 -0.094 -3.680 -1.451 0.343 -0.188
RESID 62 (D): -4.563 0.155 -0.958 -1.825 1.105 -0.912
RESID 63 (E): -0.058 0.146 ----- -1.712 0.912 -1.094
RESID 64 (N): 0.269 0.353 -0.689 -1.910 -0.127 -0.484
RESID 65 (G): -0.242 ----- -1.381 1.167 ----- -0.395
RESID 66 (D): -3.821 0.359 0.407 -1.760 -0.234 0.591
RESID 67 (G): 1.754 ----- -0.185 -0.728 ----- 0.079
RESID 68 (E): -0.314 0.358 1.429 -0.240 -0.144 0.400
RESID 69 (V): -4.586 -0.220 0.712 0.395 -0.837 0.062
RESID 70 (D): -5.220 0.102 -0.929 -1.081 -1.397 0.271
RESID 71 (F): -0.319 -0.841 -0.646 1.572 0.047 0.410
RESID 72 (Q): -0.056 -0.035 -1.265 -0.011 -0.307 -1.402
RESID 73 (E): -0.699 0.484 ----- -3.744 2.161 0.192
RESID 74 (Y): ----- -0.064 ----- -0.641 -0.804 -----
RESID 75 (V): 3.544 -0.081 0.043 -0.762 -0.458 0.113
RESID 76 (V): 1.305 0.004 1.629 0.611 -0.166 0.168
RESID 77 (L): 1.760 0.147 1.067 0.100 -0.434 -0.321
RESID 78 (V): 3.391 -0.235 2.535 0.774 0.138 0.661
RESID 79 (A): 3.062 -0.029 -0.313 0.690 -0.355 0.480
RESID 80 (A): -0.750 0.146 2.474 0.216 -0.445 -0.953
RESID 81 (L): 0.281 0.237 -1.364 -0.590 0.605 0.137
RESID 82 (T): 3.288 0.370 0.374 1.300 -1.041 0.253
RESID 83 (V): 1.781 -0.249 0.476 2.427 0.367 -0.421
RESID 84 (A): -1.489 0.158 0.709 -0.182 -0.919 -0.917
RESID 85 (M): 3.878 -0.443 ----- 0.716 0.416 0.061
RESID 86 (N): 0.735 -0.574 -0.738 2.168 2.383 -0.427
RESID 87 (N): -3.029 -0.412 -0.277 -1.035 -0.605 -0.601
RESID 88 (F): -0.568 0.217 -0.224 -1.589 0.723 -0.086
RESID 89 (F): -2.556 0.335 0.644 -3.421 1.285 0.545
RESID 90 (W): -0.439 0.156 -1.664 -1.701 0.785 0.128
RESID 91 (E): 3.292 0.302 -1.029 -0.123 -0.024 0.226
RESID 92 (N): -1.041 0.737 0.646 -0.947 1.102 0.247
DATA CS_STAT_INFO N RMS: 2.675 ppm Count: 85 Average Difference: 0.463 +/- 2.650 ppm
DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 96 Average Difference: -0.006 +/- 0.275 ppm
DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 72 Average Difference: 0.057 +/- 1.190 ppm
DATA CS_STAT_INFO CA RMS: 1.320 ppm Count: 91 Average Difference: 0.238 +/- 1.306 ppm
DATA CS_STAT_INFO CB RMS: 0.931 ppm Count: 86 Average Difference: -0.252 +/- 0.901 ppm
DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 85 Average Difference: 0.185 +/- 0.640 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 115.276 1.978
RESID 2 (S): HA 4.737 4.737 4.459 0.278
RESID 2 (S): C 175.320 175.320 175.588 -0.268
RESID 2 (S): CA 57.476 57.476 58.033 -0.557
RESID 2 (S): CB 64.594 64.594 63.968 0.626
RESID 2 (S): H 8.686 8.686 9.275 -0.589
RESID 3 (E): N 124.640 124.640 122.948 1.692
RESID 3 (E): HA 4.108 4.108 4.010 0.098
RESID 3 (E): C 178.972 178.972 178.445 0.527
RESID 3 (E): CA 60.375 60.375 60.623 -0.248
RESID 3 (E): CB 29.744 29.744 29.235 0.509
RESID 3 (E): H 9.242 9.242 8.944 0.298
RESID 4 (L): N 119.682 119.682 118.995 0.687
RESID 4 (L): HA 3.952 3.952 4.068 -0.116
RESID 4 (L): C 178.027 178.027 179.097 -1.070
RESID 4 (L): CA 58.179 58.179 58.285 -0.106
RESID 4 (L): CB 42.308 42.308 40.843 1.465
RESID 4 (L): H 8.952 8.952 8.402 0.550
RESID 5 (E): N 118.542 118.542 119.044 -0.502
RESID 5 (E): HA 3.792 3.792 3.989 -0.197
RESID 5 (E): C 178.389 178.389 178.860 -0.471
RESID 5 (E): CA 60.051 60.051 60.093 -0.042
RESID 5 (E): CB 29.983 29.983 29.197 0.786
RESID 5 (E): H 7.968 7.968 8.368 -0.400
RESID 6 (T): N 114.278 114.278 117.185 -2.907
RESID 6 (T): HA 4.015 4.015 4.035 -0.020
RESID 6 (T): C 176.990 176.990 176.984 0.006
RESID 6 (T): CA 66.450 66.450 67.014 -0.564
RESID 6 (T): CB 68.637 68.637 68.314 0.323
RESID 6 (T): H 8.177 8.177 8.773 -0.596
RESID 7 (A): N 126.659 126.659 126.115 0.544
RESID 7 (A): HA 4.163 4.163 4.068 0.095
RESID 7 (A): C 179.338 179.338 179.501 -0.163
RESID 7 (A): CA 55.815 55.815 55.274 0.541
RESID 7 (A): CB 18.184 18.184 18.187 -0.003
RESID 7 (A): H 8.166 8.166 8.991 -0.825
RESID 8 (M): N 117.727 117.727 117.327 0.400
RESID 8 (M): HA 3.731 3.731 4.297 -0.566
RESID 8 (M): C 178.071 178.071 179.095 -1.024
RESID 8 (M): CA 60.447 60.447 57.203 3.244
RESID 8 (M): CB 34.928 34.928 31.421 3.507
RESID 8 (M): H 8.090 8.090 8.692 -0.602
RESID 9 (E): N 117.303 117.303 120.321 -3.018
RESID 9 (E): HA 3.907 3.907 3.956 -0.049
RESID 9 (E): C 179.261 179.261 179.208 0.053
RESID 9 (E): CA 60.030 60.030 59.543 0.487
RESID 9 (E): CB 29.499 29.499 29.494 0.005
RESID 9 (E): H 8.603 8.603 8.922 -0.319
RESID 10 (T): N 117.583 117.583 117.851 -0.268
RESID 10 (T): HA 4.088 4.088 4.039 0.049
RESID 10 (T): C 175.758 175.758 176.894 -1.136
RESID 10 (T): CA 67.439 67.439 67.431 0.008
RESID 10 (T): CB 68.014 68.014 68.694 -0.680
RESID 10 (T): H 8.483 8.483 8.705 -0.222
RESID 11 (L): N 119.623 119.623 122.234 -2.611
RESID 11 (L): HA 3.970 3.970 4.319 -0.349
RESID 11 (L): C 178.935 178.935 179.545 -0.610
RESID 11 (L): CA 59.175 59.175 58.481 0.694
RESID 11 (L): CB 41.861 41.861 41.805 0.056
RESID 11 (L): H 8.013 8.013 8.327 -0.314
RESID 12 (I): N 119.751 119.751 120.462 -0.711
RESID 12 (I): HA 3.993 3.993 3.512 0.481
RESID 12 (I): C 177.717 177.717 178.094 -0.377
RESID 12 (I): CA 65.748 65.748 64.227 1.521
RESID 12 (I): CB 39.266 39.266 36.177 3.089
RESID 12 (I): H 7.708 7.708 8.608 -0.900
RESID 13 (N): N 121.260 121.260 119.054 2.206
RESID 13 (N): HA 4.567 4.567 4.482 0.085
RESID 13 (N): C 178.941 178.941 178.249 0.692
RESID 13 (N): CA 56.339 56.339 57.168 -0.829
RESID 13 (N): CB 38.094 38.094 38.594 -0.500
RESID 13 (N): H 9.125 9.125 8.767 0.358
RESID 14 (V): N 120.868 120.868 120.222 0.646
RESID 14 (V): HA 3.867 3.867 3.768 0.099
RESID 14 (V): C 177.827 177.827 177.633 0.194
RESID 14 (V): CA 66.715 66.715 66.901 -0.186
RESID 14 (V): CB 31.902 31.902 31.642 0.260
RESID 14 (V): H 8.965 8.965 8.088 0.877
RESID 15 (F): N 117.672 117.672 121.925 -4.253
RESID 15 (F): HA 3.446 3.446 3.836 -0.390
RESID 15 (F): C 177.713 177.713 177.745 -0.032
RESID 15 (F): CA 62.441 62.441 62.159 0.282
RESID 15 (F): CB 39.181 39.181 39.117 0.064
RESID 15 (F): H 6.968 6.968 9.015 -2.047
RESID 16 (H): N 115.122 115.122 118.522 -3.400
RESID 16 (H): HA 4.369 4.369 4.445 -0.076
RESID 16 (H): C 176.987 176.987 177.783 -0.796
RESID 16 (H): CA 58.413 58.413 57.307 1.106
RESID 16 (H): CB 28.260 28.260 29.054 -0.794
RESID 16 (H): H 8.020 8.020 9.165 -1.145
RESID 17 (A): N 122.533 122.533 122.608 -0.075
RESID 17 (A): HA 4.117 4.117 3.928 0.189
RESID 17 (A): CA 54.064 54.064 55.036 -0.972
RESID 17 (A): CB 17.908 17.908 17.963 -0.055
RESID 17 (A): H 8.282 8.282 8.323 -0.042
RESID 18 (H): N 113.127 113.127 115.974 -2.847
RESID 18 (H): HA 4.408 4.408 4.355 0.053
RESID 18 (H): CA 57.248 57.248 58.678 -1.430
RESID 18 (H): CB 31.262 31.262 29.591 1.671
RESID 18 (H): H 7.124 7.124 8.141 -1.017
RESID 19 (S): HA 3.963 3.963 4.171 -0.208
RESID 19 (S): CA 59.969 59.969 62.329 -2.360
RESID 19 (S): CB 62.416 62.416 62.656 -0.240
RESID 20 (G): N 107.243 107.243 109.025 -1.782
RESID 20 (G): CA 46.114 46.114 46.634 -0.520
RESID 20 (G): H 7.915 7.915 8.516 -0.601
RESID 21 (K): HA 3.957 3.957 4.066 -0.109
RESID 21 (K): CA 58.045 58.045 58.410 -0.366
RESID 21 (K): CB 31.937 31.937 32.207 -0.270
RESID 22 (E): HA 4.042 4.042 4.286 -0.244
RESID 22 (E): CA 58.755 58.755 57.263 1.492
RESID 22 (E): CB 30.184 30.184 30.492 -0.308
RESID 23 (G): N 111.113 111.113 108.961 2.152
RESID 23 (G): CA 46.790 46.790 45.052 1.738
RESID 23 (G): H 8.435 8.435 8.266 0.169
RESID 24 (D): N 123.994 123.994 121.217 2.777
RESID 24 (D): HA 4.496 4.496 4.376 0.120
RESID 24 (D): CA 54.286 54.286 55.909 -1.623
RESID 24 (D): CB 42.002 42.002 41.153 0.849
RESID 24 (D): H 8.501 8.501 9.154 -0.653
RESID 25 (K): HA 4.442 4.442 4.092 0.350
RESID 25 (K): CA 56.523 56.523 56.736 -0.213
RESID 25 (K): CB 33.271 33.271 32.582 0.689
RESID 26 (Y): N 119.967 119.967 118.045 1.922
RESID 26 (Y): HA 4.792 4.792 4.891 -0.099
RESID 26 (Y): CA 57.019 57.019 57.424 -0.405
RESID 26 (Y): CB 38.431 38.431 39.939 -1.508
RESID 26 (Y): H 8.712 8.712 7.129 1.583
RESID 27 (K): HA 5.299 5.299 4.949 0.350
RESID 27 (K): C 174.308 174.308 173.885 0.423
RESID 27 (K): CA 54.365 54.365 55.606 -1.241
RESID 27 (K): CB 37.394 37.394 36.967 0.427
RESID 28 (L): N 121.194 121.194 122.699 -1.505
RESID 28 (L): HA 4.720 4.720 4.575 0.145
RESID 28 (L): C 178.895 178.895 174.480 4.415
RESID 28 (L): CA 52.968 52.968 53.022 -0.054
RESID 28 (L): CB 46.211 46.211 45.100 1.111
RESID 28 (L): H 8.632 8.632 8.538 0.094
RESID 29 (S): N 119.705 119.705 121.409 -1.704
RESID 29 (S): HA 4.987 4.987 4.634 0.353
RESID 29 (S): C 175.742 175.742 175.245 0.497
RESID 29 (S): CA 57.873 57.873 57.612 0.261
RESID 29 (S): CB 64.531 64.531 64.876 -0.345
RESID 29 (S): H 8.901 8.901 8.788 0.113
RESID 30 (K): N 124.208 124.208 122.243 1.965
RESID 30 (K): HA 3.814 3.814 4.143 -0.329
RESID 30 (K): C 178.469 178.469 178.286 0.183
RESID 30 (K): CA 61.433 61.433 58.312 3.121
RESID 30 (K): CB 32.269 32.269 31.819 0.450
RESID 30 (K): H 8.836 8.836 8.894 -0.058
RESID 31 (K): N 119.570 119.570 119.175 0.395
RESID 31 (K): HA 4.046 4.046 4.020 0.026
RESID 31 (K): C 179.409 179.409 178.170 1.239
RESID 31 (K): CA 59.223 59.223 59.860 -0.637
RESID 31 (K): CB 32.386 32.386 32.159 0.227
RESID 31 (K): H 8.597 8.597 8.263 0.334
RESID 32 (E): N 119.551 119.551 117.120 2.431
RESID 32 (E): HA 4.046 4.046 4.336 -0.290
RESID 32 (E): CA 58.998 58.998 57.198 1.800
RESID 32 (E): CB 28.470 28.470 30.135 -1.665
RESID 32 (E): H 7.442 7.442 7.572 -0.130
RESID 33 (L): N 121.725 121.725 121.804 -0.079
RESID 33 (L): HA 4.068 4.068 3.894 0.174
RESID 33 (L): C 177.279 177.279 177.860 -0.581
RESID 33 (L): CA 57.396 57.396 58.564 -1.168
RESID 33 (L): CB 40.585 40.585 41.575 -0.990
RESID 33 (L): H 8.579 8.579 7.659 0.920
RESID 34 (K): N 120.543 120.543 117.591 2.952
RESID 34 (K): HA 3.636 3.636 3.975 -0.339
RESID 34 (K): C 177.868 177.868 178.599 -0.731
RESID 34 (K): CA 60.704 60.704 59.608 1.096
RESID 34 (K): CB 31.870 31.870 31.715 0.155
RESID 34 (K): H 8.618 8.618 7.678 0.940
RESID 35 (E): N 117.340 117.340 120.651 -3.311
RESID 35 (E): HA 4.007 4.007 4.056 -0.049
RESID 35 (E): C 179.008 179.008 179.310 -0.302
RESID 35 (E): CA 59.366 59.366 58.987 0.379
RESID 35 (E): CB 29.195 29.195 29.464 -0.269
RESID 35 (E): H 7.713 7.713 7.995 -0.282
RESID 36 (L): N 122.745 122.745 124.028 -1.283
RESID 36 (L): HA 4.013 4.013 4.151 -0.138
RESID 36 (L): C 178.646 178.646 178.541 0.105
RESID 36 (L): CA 58.376 58.376 58.024 0.352
RESID 36 (L): CB 41.888 41.888 41.287 0.601
RESID 36 (L): H 8.150 8.150 8.756 -0.606
RESID 37 (L): N 118.881 118.881 119.692 -0.811
RESID 37 (L): HA 3.748 3.748 4.043 -0.295
RESID 37 (L): CA 58.361 58.361 58.779 -0.418
RESID 37 (L): CB 41.413 41.413 41.216 0.197
RESID 37 (L): H 8.495 8.495 8.732 -0.237
RESID 38 (Q): N 115.311 115.311 116.893 -1.582
RESID 38 (Q): HA 3.789 3.789 4.055 -0.266
RESID 38 (Q): C 177.826 177.826 178.170 -0.344
RESID 38 (Q): CA 58.860 58.860 58.577 0.283
RESID 38 (Q): CB 28.321 28.321 28.071 0.250
RESID 38 (Q): H 8.348 8.348 7.804 0.544
RESID 39 (T): N 112.151 112.151 116.314 -4.163
RESID 39 (T): HA 4.186 4.186 4.050 0.136
RESID 39 (T): C 177.166 177.166 177.305 -0.139
RESID 39 (T): CA 65.284 65.284 66.670 -1.386
RESID 39 (T): CB 69.179 69.179 68.711 0.468
RESID 39 (T): H 7.872 7.872 8.256 -0.384
RESID 40 (E): N 119.602 119.602 122.206 -2.604
RESID 40 (E): HA 4.366 4.366 4.317 0.049
RESID 40 (E): C 178.228 178.228 178.915 -0.687
RESID 40 (E): CA 58.623 58.623 58.415 0.208
RESID 40 (E): CB 30.934 30.934 29.686 1.248
RESID 40 (E): H 8.713 8.713 8.831 -0.118
RESID 41 (L): N 118.018 118.018 121.427 -3.409
RESID 41 (L): HA 5.132 5.132 4.676 0.456
RESID 41 (L): C 176.993 176.993 176.604 0.389
RESID 41 (L): CA 52.819 52.819 53.722 -0.903
RESID 41 (L): CB 41.962 41.962 40.401 1.561
RESID 41 (L): H 8.243 8.243 8.450 -0.207
RESID 42 (S): N 114.483 114.483 117.496 -3.013
RESID 42 (S): HA 3.950 3.950 4.321 -0.371
RESID 42 (S): C 176.651 176.651 176.899 -0.248
RESID 42 (S): CA 62.225 62.225 62.205 0.020
RESID 42 (S): CB 62.675 62.675 62.903 -0.228
RESID 42 (S): H 7.019 7.019 7.654 -0.635
RESID 43 (G): N 109.381 109.381 109.026 0.355
RESID 43 (G): C 176.476 176.476 175.785 0.691
RESID 43 (G): CA 47.019 47.019 46.625 0.394
RESID 43 (G): H 8.666 8.666 8.724 -0.058
RESID 44 (F): N 124.390 124.390 120.803 3.587
RESID 44 (F): HA 4.327 4.327 4.291 0.036
RESID 44 (F): C 176.516 176.516 177.204 -0.688
RESID 44 (F): CA 60.094 60.094 60.683 -0.589
RESID 44 (F): CB 39.224 39.224 38.745 0.479
RESID 44 (F): H 8.226 8.226 7.650 0.576
RESID 45 (L): N 117.156 117.156 120.781 -3.625
RESID 45 (L): HA 3.418 3.418 3.926 -0.508
RESID 45 (L): C 179.673 179.673 177.464 2.209
RESID 45 (L): CA 57.522 57.522 57.949 -0.427
RESID 45 (L): CB 40.614 40.614 41.826 -1.212
RESID 45 (L): H 8.627 8.627 8.792 -0.165
RESID 46 (D): N 117.663 117.663 117.661 0.002
RESID 46 (D): HA 4.345 4.345 4.350 -0.005
RESID 46 (D): C 177.844 177.844 178.879 -1.035
RESID 46 (D): CA 56.784 56.784 57.021 -0.237
RESID 46 (D): CB 41.130 41.130 41.147 -0.017
RESID 46 (D): H 7.933 7.933 7.866 0.067
RESID 47 (A): N 119.795 119.795 122.062 -2.267
RESID 47 (A): HA 4.203 4.203 4.014 0.189
RESID 47 (A): C 179.300 179.300 178.616 0.684
RESID 47 (A): CA 53.362 53.362 54.498 -1.137
RESID 47 (A): CB 19.011 19.011 18.893 0.118
RESID 47 (A): H 7.380 7.380 7.897 -0.517
RESID 48 (Q): N 115.955 115.955 115.282 0.673
RESID 48 (Q): HA 4.270 4.270 4.361 -0.091
RESID 48 (Q): C 175.355 175.355 176.756 -1.401
RESID 48 (Q): CA 54.026 54.026 54.047 -0.021
RESID 48 (Q): CB 28.560 28.560 26.968 1.592
RESID 48 (Q): H 7.369 7.369 7.709 -0.340
RESID 49 (K): N 119.402 119.402 121.451 -2.049
RESID 49 (K): HA 4.016 4.016 3.933 0.083
RESID 49 (K): C 176.255 176.255 177.159 -0.904
RESID 49 (K): CA 58.184 58.184 59.969 -1.785
RESID 49 (K): CB 32.103 32.103 32.270 -0.168
RESID 49 (K): H 7.152 7.152 7.293 -0.141
RESID 50 (D): N 117.172 117.172 115.499 1.673
RESID 50 (D): HA 4.595 4.595 4.506 0.089
RESID 50 (D): C 175.916 175.916 176.308 -0.392
RESID 50 (D): CA 54.217 54.217 55.424 -1.207
RESID 50 (D): CB 40.309 40.309 40.993 -0.684
RESID 50 (D): H 8.338 8.338 8.363 -0.025
RESID 51 (V): N 121.648 121.648 120.911 0.737
RESID 51 (V): HA 3.997 3.997 4.009 -0.012
RESID 51 (V): C 177.128 177.128 176.727 0.401
RESID 51 (V): CA 62.404 62.404 61.932 0.472
RESID 51 (V): CB 31.921 31.921 30.835 1.085
RESID 51 (V): H 7.604 7.604 7.305 0.299
RESID 52 (D): N 129.202 129.202 129.848 -0.646
RESID 52 (D): HA 4.273 4.273 4.182 0.091
RESID 52 (D): CA 58.183 58.183 57.729 0.454
RESID 52 (D): CB 40.935 40.935 41.158 -0.223
RESID 52 (D): H 8.702 8.702 8.525 0.177
RESID 53 (A): N 118.401 118.401 121.541 -3.140
RESID 53 (A): HA 4.012 4.012 4.056 -0.044
RESID 53 (A): C 179.448 179.448 179.442 0.006
RESID 53 (A): CA 55.053 55.053 54.762 0.291
RESID 53 (A): CB 19.364 19.364 18.312 1.052
RESID 53 (A): H 8.478 8.478 8.246 0.232
RESID 54 (V): N 115.050 115.050 119.113 -4.063
RESID 54 (V): HA 3.542 3.542 3.626 -0.084
RESID 54 (V): C 177.000 177.000 177.268 -0.268
RESID 54 (V): CA 65.220 65.220 67.061 -1.841
RESID 54 (V): CB 32.059 32.059 31.994 0.064
RESID 54 (V): H 6.988 6.988 8.736 -1.748
RESID 55 (D): N 120.834 120.834 119.210 1.624
RESID 55 (D): HA 4.278 4.278 4.316 -0.038
RESID 55 (D): C 178.307 178.307 178.593 -0.286
RESID 55 (D): CA 57.623 57.623 57.685 -0.062
RESID 55 (D): CB 41.777 41.777 40.757 1.020
RESID 55 (D): H 8.157 8.157 7.829 0.328
RESID 56 (K): N 115.672 115.672 120.206 -4.534
RESID 56 (K): HA 3.888 3.888 3.956 -0.068
RESID 56 (K): C 179.372 179.372 178.869 0.503
RESID 56 (K): CA 59.608 59.608 59.893 -0.285
RESID 56 (K): CB 32.378 32.378 32.484 -0.106
RESID 56 (K): H 8.348 8.348 7.572 0.776
RESID 57 (V): N 118.238 118.238 121.560 -3.322
RESID 57 (V): HA 3.729 3.729 3.742 -0.013
RESID 57 (V): C 177.541 177.541 178.382 -0.841
RESID 57 (V): CA 65.702 65.702 66.573 -0.871
RESID 57 (V): CB 31.918 31.918 31.372 0.546
RESID 57 (V): H 7.003 7.003 8.862 -1.859
RESID 58 (M): N 115.998 115.998 117.520 -1.522
RESID 58 (M): HA 4.313 4.313 4.061 0.252
RESID 58 (M): C 179.857 179.857 178.652 1.205
RESID 58 (M): CA 56.717 56.717 58.812 -2.095
RESID 58 (M): CB 32.366 32.366 31.589 0.777
RESID 58 (M): H 7.836 7.836 8.229 -0.393
RESID 59 (K): N 119.682 119.682 120.796 -1.114
RESID 59 (K): HA 4.088 4.088 3.975 0.113
RESID 59 (K): CA 59.442 59.442 59.791 -0.349
RESID 59 (K): CB 32.504 32.504 32.463 0.041
RESID 59 (K): H 8.619 8.619 8.250 0.369
RESID 60 (E): N 119.917 119.917 120.155 -0.238
RESID 60 (E): HA 3.936 3.936 4.195 -0.259
RESID 60 (E): CA 59.240 59.240 59.492 -0.252
RESID 60 (E): CB 30.089 30.089 29.664 0.425
RESID 60 (E): H 7.721 7.721 8.912 -1.191
RESID 61 (L): N 116.614 116.614 119.501 -2.887
RESID 61 (L): HA 4.023 4.023 4.071 -0.048
RESID 61 (L): C 175.845 175.845 179.027 -3.182
RESID 61 (L): CA 56.515 56.515 57.999 -1.484
RESID 61 (L): CB 41.218 41.218 40.934 0.283
RESID 61 (L): H 7.429 7.429 8.016 -0.587
RESID 62 (D): N 116.147 116.147 120.248 -4.101
RESID 62 (D): HA 4.523 4.523 4.361 0.162
RESID 62 (D): C 177.790 177.790 178.778 -0.988
RESID 62 (D): CA 55.426 55.426 57.583 -2.157
RESID 62 (D): CB 41.880 41.880 40.806 1.074
RESID 62 (D): H 7.423 7.423 7.985 -0.562
RESID 63 (E): N 119.660 119.660 119.421 0.239
RESID 63 (E): HA 4.136 4.136 3.998 0.138
RESID 63 (E): CA 57.377 57.377 59.254 -1.877
RESID 63 (E): CB 29.989 29.989 29.660 0.329
RESID 63 (E): H 7.837 7.837 8.509 -0.672
RESID 64 (N): N 118.376 118.376 117.694 0.682
RESID 64 (N): HA 4.862 4.862 4.590 0.272
RESID 64 (N): C 176.216 176.216 177.876 -1.660
RESID 64 (N): CA 52.688 52.688 54.764 -2.076
RESID 64 (N): CB 38.185 38.185 38.938 -0.752
RESID 64 (N): H 8.012 8.012 8.171 -0.159
RESID 65 (G): N 107.248 107.248 107.967 -0.719
RESID 65 (G): C 173.971 173.971 173.863 0.108
RESID 65 (G): CA 47.136 47.136 44.811 2.325
RESID 65 (G): H 7.989 7.989 8.653 -0.664
RESID 66 (D): N 116.989 116.989 121.990 -5.001
RESID 66 (D): HA 4.788 4.788 4.415 0.373
RESID 66 (D): C 177.289 177.289 177.354 -0.065
RESID 66 (D): CA 54.166 54.166 57.120 -2.954
RESID 66 (D): CB 40.987 40.987 41.132 -0.145
RESID 66 (D): H 8.233 8.233 8.603 -0.370
RESID 67 (G): N 108.642 108.642 106.985 1.657
RESID 67 (G): C 172.757 172.757 173.726 -0.969
RESID 67 (G): CA 45.216 45.216 45.715 -0.499
RESID 67 (G): H 8.274 8.274 8.403 -0.129
RESID 68 (E): N 118.614 118.614 117.049 1.565
RESID 68 (E): HA 4.955 4.955 4.577 0.378
RESID 68 (E): C 175.881 175.881 174.037 1.844
RESID 68 (E): CA 55.365 55.365 55.769 -0.404
RESID 68 (E): CB 33.488 33.488 33.118 0.370
RESID 68 (E): H 8.404 8.404 7.724 0.680
RESID 69 (V): N 117.572 117.572 120.790 -3.218
RESID 69 (V): HA 4.765 4.765 5.198 -0.433
RESID 69 (V): C 174.820 174.820 173.852 0.968
RESID 69 (V): CA 59.951 59.951 59.697 0.254
RESID 69 (V): CB 34.352 34.352 35.561 -1.209
RESID 69 (V): H 9.167 9.167 9.029 0.138
RESID 70 (D): N 122.616 122.616 128.887 -6.271
RESID 70 (D): HA 5.214 5.214 5.176 0.038
RESID 70 (D): C 175.822 175.822 176.510 -0.688
RESID 70 (D): CA 51.376 51.376 51.869 -0.493
RESID 70 (D): CB 42.192 42.192 44.129 -1.937
RESID 70 (D): H 8.292 8.292 9.249 -0.957
RESID 71 (F): N 119.243 119.243 120.230 -0.987
RESID 71 (F): HA 2.751 2.751 3.541 -0.790
RESID 71 (F): C 176.387 176.387 176.850 -0.463
RESID 71 (F): CA 62.965 62.965 62.155 0.810
RESID 71 (F): CB 39.141 39.141 39.047 0.094
RESID 71 (F): H 8.889 8.889 8.658 0.231
RESID 72 (Q): N 116.655 116.655 117.058 -0.403
RESID 72 (Q): HA 3.708 3.708 3.786 -0.078
RESID 72 (Q): C 177.102 177.102 178.436 -1.334
RESID 72 (Q): CA 59.275 59.275 59.250 0.025
RESID 72 (Q): CB 28.167 28.167 28.457 -0.290
RESID 72 (Q): H 8.021 8.021 8.891 -0.870
RESID 73 (E): N 119.195 119.195 120.083 -0.888
RESID 73 (E): HA 4.493 4.493 3.992 0.501
RESID 73 (E): CA 55.179 55.179 59.416 -4.237
RESID 73 (E): CB 31.814 31.814 29.695 2.119
RESID 73 (E): H 8.066 8.066 7.789 0.277
RESID 74 (Y): HA 4.086 4.086 4.166 -0.080
RESID 74 (Y): CA 60.497 60.497 61.003 -0.506
RESID 74 (Y): CB 37.826 37.826 38.605 -0.779
RESID 75 (V): N 120.072 120.072 116.899 3.173
RESID 75 (V): HA 2.983 2.983 3.171 -0.188
RESID 75 (V): C 177.295 177.295 177.676 -0.381
RESID 75 (V): CA 65.692 65.692 65.035 0.657
RESID 75 (V): CB 30.618 30.618 30.024 0.594
RESID 75 (V): H 8.291 8.291 8.217 0.074
RESID 76 (V): N 121.367 121.367 120.632 0.735
RESID 76 (V): HA 3.520 3.520 3.655 -0.135
RESID 76 (V): C 178.847 178.847 177.374 1.473
RESID 76 (V): CA 66.553 66.553 65.754 0.799
RESID 76 (V): CB 31.388 31.388 31.350 0.038
RESID 76 (V): H 7.571 7.571 7.406 0.165
RESID 77 (L): N 123.054 123.054 121.159 1.895
RESID 77 (L): HA 4.129 4.129 3.986 0.143
RESID 77 (L): C 179.065 179.065 178.006 1.059
RESID 77 (L): CA 58.492 58.492 58.356 0.136
RESID 77 (L): CB 41.296 41.296 41.519 -0.223
RESID 77 (L): H 7.360 7.360 7.602 -0.242
RESID 78 (V): N 119.163 119.163 116.461 2.702
RESID 78 (V): HA 3.273 3.273 3.599 -0.326
RESID 78 (V): C 180.217 180.217 177.694 2.523
RESID 78 (V): CA 67.270 67.270 66.471 0.799
RESID 78 (V): CB 31.181 31.181 30.941 0.240
RESID 78 (V): H 8.192 8.192 7.653 0.539
RESID 79 (A): N 125.884 125.884 122.743 3.141
RESID 79 (A): HA 3.797 3.797 3.825 -0.028
RESID 79 (A): C 178.708 178.708 178.989 -0.281
RESID 79 (A): CA 55.891 55.891 55.140 0.751
RESID 79 (A): CB 17.363 17.363 17.670 -0.307
RESID 79 (A): H 9.067 9.067 8.623 0.444
RESID 80 (A): N 121.108 121.108 122.063 -0.955
RESID 80 (A): HA 4.124 4.124 3.946 0.178
RESID 80 (A): C 182.175 182.175 179.650 2.525
RESID 80 (A): CA 55.423 55.423 55.214 0.209
RESID 80 (A): CB 17.669 17.669 18.044 -0.375
RESID 80 (A): H 7.776 7.776 8.614 -0.838
RESID 81 (L): N 118.519 118.519 118.528 -0.009
RESID 81 (L): HA 4.118 4.118 3.949 0.169
RESID 81 (L): C 177.959 177.959 179.434 -1.475
RESID 81 (L): CA 57.489 57.489 57.654 -0.165
RESID 81 (L): CB 42.169 42.169 41.667 0.502
RESID 81 (L): H 8.097 8.097 7.858 0.239
RESID 82 (T): N 119.572 119.572 116.190 3.382
RESID 82 (T): HA 3.777 3.777 3.142 0.635
RESID 82 (T): C 176.911 176.911 176.431 0.480
RESID 82 (T): CA 68.058 68.058 67.109 0.949
RESID 82 (T): CB 67.402 67.402 68.161 -0.759
RESID 82 (T): H 8.537 8.537 8.351 0.186
RESID 83 (V): N 123.805 123.805 121.530 2.275
RESID 83 (V): HA 3.730 3.730 3.720 0.010
RESID 83 (V): C 177.787 177.787 177.135 0.652
RESID 83 (V): CA 67.394 67.394 65.735 1.659
RESID 83 (V): CB 31.691 31.691 31.252 0.439
RESID 83 (V): H 8.283 8.283 8.679 -0.396
RESID 84 (A): N 121.134 121.134 122.324 -1.190
RESID 84 (A): HA 4.236 4.236 3.941 0.295
RESID 84 (A): C 180.511 180.511 179.745 0.766
RESID 84 (A): CA 55.175 55.175 55.045 0.130
RESID 84 (A): CB 17.427 17.427 18.325 -0.897
RESID 84 (A): H 7.466 7.466 7.875 -0.409
RESID 85 (M): N 121.755 121.755 117.901 3.854
RESID 85 (M): HA 3.796 3.796 4.074 -0.278
RESID 85 (M): CA 59.656 59.656 57.995 1.661
RESID 85 (M): CB 33.653 33.653 32.351 1.302
RESID 85 (M): H 8.549 8.549 8.471 0.078
RESID 86 (N): N 119.410 119.410 118.659 0.751
RESID 86 (N): HA 4.152 4.152 4.712 -0.560
RESID 86 (N): C 176.834 176.834 176.783 0.051
RESID 86 (N): CA 58.062 58.062 56.091 1.971
RESID 86 (N): CB 39.930 39.930 38.203 1.727
RESID 86 (N): H 8.615 8.615 8.720 -0.105
RESID 87 (N): N 117.077 117.077 118.046 -0.969
RESID 87 (N): HA 4.446 4.446 3.221 1.225
RESID 87 (N): C 176.906 176.906 176.887 0.019
RESID 87 (N): CA 55.602 55.602 55.571 0.031
RESID 87 (N): CB 37.576 37.576 38.132 -0.556
RESID 87 (N): H 8.286 8.286 7.802 0.484
RESID 88 (F): N 119.698 119.698 118.375 1.323
RESID 88 (F): HA 4.478 4.478 3.960 0.518
RESID 88 (F): C 177.057 177.057 177.531 -0.474
RESID 88 (F): CA 59.546 59.546 61.763 -2.217
RESID 88 (F): CB 39.611 39.611 38.284 1.327
RESID 88 (F): H 7.909 7.909 7.924 -0.015
RESID 89 (F): N 116.219 116.219 119.434 -3.215
RESID 89 (F): HA 4.210 4.210 4.347 -0.137
RESID 89 (F): C 177.637 177.637 178.242 -0.605
RESID 89 (F): CA 58.752 58.752 61.265 -2.513
RESID 89 (F): CB 39.781 39.781 38.474 1.307
RESID 89 (F): H 8.049 8.049 8.151 -0.102
RESID 90 (W): N 117.712 117.712 118.690 -0.978
RESID 90 (W): HA 4.528 4.528 4.463 0.065
RESID 90 (W): C 176.741 176.741 178.316 -1.575
RESID 90 (W): CA 58.109 58.109 58.088 0.021
RESID 90 (W): CB 29.720 29.720 28.349 1.371
RESID 90 (W): H 8.257 8.257 7.582 0.675
RESID 91 (E): N 120.493 120.493 116.375 4.118
RESID 91 (E): HA 4.428 4.428 4.253 0.175
RESID 91 (E): C 176.393 176.393 177.484 -1.091
RESID 91 (E): CA 57.193 57.193 58.084 -0.891
RESID 91 (E): CB 29.850 29.850 30.188 -0.338
RESID 91 (E): H 7.988 7.988 8.267 -0.279
RESID 92 (N): N 119.006 119.006 119.289 -0.283
RESID 92 (N): HA 4.787 4.787 4.807 -0.020
RESID 92 (N): C 174.284 174.284 173.648 0.636
RESID 92 (N): CA 53.198 53.198 53.127 0.071
RESID 92 (N): CB 39.233 39.233 38.935 0.298
RESID 92 (N): H 8.203 8.203 8.257 -0.054
N HA C CA CB H
RESID 3 (E): 1.692 0.098 0.527 -0.248 0.509 0.298
RESID 4 (L): 0.687 -0.116 -1.070 -0.106 1.465 0.550
RESID 5 (E): -0.502 -0.197 -0.471 -0.042 0.786 -0.400
RESID 6 (T): -2.907 -0.020 0.006 -0.564 0.323 -0.596
RESID 7 (A): 0.544 0.095 -0.163 0.541 -0.003 -0.825
RESID 8 (M): 0.400 -0.566 -1.024 3.244 3.507 -0.602
RESID 9 (E): -3.018 -0.049 0.053 0.487 0.005 -0.319
RESID 10 (T): -0.268 0.049 -1.136 0.008 -0.680 -0.222
RESID 11 (L): -2.611 -0.349 -0.610 0.694 0.056 -0.314
RESID 12 (I): -0.711 0.481 -0.377 1.521 3.089 -0.900
RESID 13 (N): 2.206 0.085 0.692 -0.829 -0.500 0.358
RESID 14 (V): 0.646 0.099 0.194 -0.186 0.260 0.877
RESID 15 (F): -4.253 -0.390 -0.032 0.282 0.064 -2.047
RESID 16 (H): -3.400 -0.076 -0.796 1.106 -0.794 -1.145
RESID 17 (A): -0.075 0.189 ----- -0.972 -0.055 -0.042
RESID 18 (H): -2.847 0.053 ----- -1.430 1.671 -1.017
RESID 19 (S): ----- -0.208 ----- -2.360 -0.240 -----
RESID 20 (G): -1.782 ----- ----- -0.520 ----- -0.601
RESID 21 (K): ----- -0.109 ----- -0.366 -0.270 -----
RESID 22 (E): ----- -0.244 ----- 1.492 -0.308 -----
RESID 23 (G): 2.152 ----- ----- 1.738 ----- 0.169
RESID 24 (D): 2.777 0.120 ----- -1.623 0.849 -0.653
RESID 25 (K): ----- 0.350 ----- -0.213 0.689 -----
RESID 26 (Y): 1.922 -0.099 ----- -0.405 -1.508 1.583
RESID 27 (K): ----- 0.350 0.423 -1.241 0.427 -----
RESID 28 (L): -1.505 0.145 4.415 -0.054 1.111 0.094
RESID 29 (S): -1.704 0.353 0.497 0.261 -0.345 0.113
RESID 30 (K): 1.965 -0.329 0.183 3.121 0.450 -0.058
RESID 31 (K): 0.395 0.026 1.239 -0.637 0.227 0.334
RESID 32 (E): 2.431 -0.290 ----- 1.800 -1.665 -0.130
RESID 33 (L): -0.079 0.174 -0.581 -1.168 -0.990 0.920
RESID 34 (K): 2.952 -0.339 -0.731 1.096 0.155 0.940
RESID 35 (E): -3.311 -0.049 -0.302 0.379 -0.269 -0.282
RESID 36 (L): -1.283 -0.138 0.105 0.352 0.601 -0.606
RESID 37 (L): -0.811 -0.295 ----- -0.418 0.197 -0.237
RESID 38 (Q): -1.582 -0.266 -0.344 0.283 0.250 0.544
RESID 39 (T): -4.163 0.136 -0.139 -1.386 0.468 -0.384
RESID 40 (E): -2.604 0.049 -0.687 0.208 1.248 -0.118
RESID 41 (L): -3.409 0.456 0.389 -0.903 1.561 -0.207
RESID 42 (S): -3.013 -0.371 -0.248 0.020 -0.228 -0.635
RESID 43 (G): 0.355 ----- 0.691 0.394 ----- -0.058
RESID 44 (F): 3.587 0.036 -0.688 -0.589 0.479 0.576
RESID 45 (L): -3.625 -0.508 2.209 -0.427 -1.212 -0.165
RESID 46 (D): 0.002 -0.005 -1.035 -0.237 -0.017 0.067
RESID 47 (A): -2.267 0.189 0.684 -1.137 0.118 -0.517
RESID 48 (Q): 0.673 -0.091 -1.401 -0.021 1.592 -0.340
RESID 49 (K): -2.049 0.083 -0.904 -1.785 -0.168 -0.141
RESID 50 (D): 1.673 0.089 -0.392 -1.207 -0.684 -0.025
RESID 51 (V): 0.737 -0.012 0.401 0.472 1.085 0.299
RESID 52 (D): -0.646 0.091 ----- 0.454 -0.223 0.177
RESID 53 (A): -3.140 -0.044 0.006 0.291 1.052 0.232
RESID 54 (V): -4.063 -0.084 -0.268 -1.841 0.064 -1.748
RESID 55 (D): 1.624 -0.038 -0.286 -0.062 1.020 0.328
RESID 56 (K): -4.534 -0.068 0.503 -0.285 -0.106 0.776
RESID 57 (V): -3.322 -0.013 -0.841 -0.871 0.546 -1.859
RESID 58 (M): -1.522 0.252 1.205 -2.095 0.777 -0.393
RESID 59 (K): -1.114 0.113 ----- -0.349 0.041 0.369
RESID 60 (E): -0.238 -0.259 ----- -0.252 0.425 -1.191
RESID 61 (L): -2.887 -0.048 -3.182 -1.484 0.283 -0.587
RESID 62 (D): -4.101 0.162 -0.988 -2.157 1.074 -0.562
RESID 63 (E): 0.239 0.138 ----- -1.877 0.329 -0.672
RESID 64 (N): 0.682 0.272 -1.660 -2.076 -0.752 -0.159
RESID 65 (G): -0.719 ----- 0.108 2.325 ----- -0.664
RESID 66 (D): -5.001 0.373 -0.065 -2.954 -0.145 -0.370
RESID 67 (G): 1.657 ----- -0.969 -0.499 ----- -0.129
RESID 68 (E): 1.565 0.378 1.844 -0.404 0.370 0.680
RESID 69 (V): -3.218 -0.433 0.968 0.254 -1.209 0.138
RESID 70 (D): -6.271 0.038 -0.688 -0.493 -1.937 -0.957
RESID 71 (F): -0.987 -0.790 -0.463 0.810 0.094 0.231
RESID 72 (Q): -0.403 -0.078 -1.334 0.025 -0.290 -0.870
RESID 73 (E): -0.888 0.501 ----- -4.237 2.119 0.277
RESID 74 (Y): ----- -0.080 ----- -0.506 -0.779 -----
RESID 75 (V): 3.173 -0.188 -0.381 0.657 0.594 0.074
RESID 76 (V): 0.735 -0.135 1.473 0.799 0.038 0.165
RESID 77 (L): 1.895 0.143 1.059 0.136 -0.223 -0.242
RESID 78 (V): 2.702 -0.326 2.523 0.799 0.240 0.539
RESID 79 (A): 3.141 -0.028 -0.281 0.751 -0.307 0.444
RESID 80 (A): -0.955 0.178 2.525 0.209 -0.375 -0.838
RESID 81 (L): -0.009 0.169 -1.475 -0.165 0.502 0.239
RESID 82 (T): 3.382 0.635 0.480 0.949 -0.759 0.186
RESID 83 (V): 2.275 0.010 0.652 1.659 0.439 -0.396
RESID 84 (A): -1.190 0.295 0.766 0.130 -0.897 -0.409
RESID 85 (M): 3.854 -0.278 ----- 1.661 1.302 0.078
RESID 86 (N): 0.751 -0.560 0.051 1.971 1.727 -0.105
RESID 87 (N): -0.969 1.225 0.019 0.031 -0.556 0.484
RESID 88 (F): 1.323 0.518 -0.474 -2.217 1.327 -0.015
RESID 89 (F): -3.215 -0.137 -0.605 -2.513 1.307 -0.102
RESID 90 (W): -0.978 0.065 -1.575 0.021 1.371 0.675
RESID 91 (E): 4.118 0.175 -1.091 -0.891 -0.338 -0.279
RESID 92 (N): -0.283 -0.020 0.636 0.071 0.298 -0.054
DATA CS_STAT_INFO N RMS: 2.397 ppm Count: 85 Average Difference: 0.489 +/- 2.360 ppm
DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 96 Average Difference: -0.020 +/- 0.286 ppm
DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 72 Average Difference: 0.035 +/- 1.113 ppm
DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 91 Average Difference: 0.180 +/- 1.250 ppm
DATA CS_STAT_INFO CB RMS: 0.955 ppm Count: 86 Average Difference: -0.260 +/- 0.924 ppm
DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 85 Average Difference: 0.153 +/- 0.615 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 116.691 0.563
RESID 2 (S): HA 4.737 4.737 4.393 0.344
RESID 2 (S): C 175.320 175.320 175.475 -0.155
RESID 2 (S): CA 57.476 57.476 57.850 -0.374
RESID 2 (S): CB 64.594 64.594 64.128 0.466
RESID 2 (S): H 8.686 8.686 7.773 0.913
RESID 3 (E): N 124.640 124.640 121.589 3.051
RESID 3 (E): HA 4.108 4.108 4.034 0.074
RESID 3 (E): C 178.972 178.972 178.536 0.436
RESID 3 (E): CA 60.375 60.375 59.575 0.800
RESID 3 (E): CB 29.744 29.744 29.316 0.428
RESID 3 (E): H 9.242 9.242 8.814 0.428
RESID 4 (L): N 119.682 119.682 120.955 -1.273
RESID 4 (L): HA 3.952 3.952 4.126 -0.174
RESID 4 (L): C 178.027 178.027 179.024 -0.997
RESID 4 (L): CA 58.179 58.179 58.517 -0.339
RESID 4 (L): CB 42.308 42.308 40.642 1.666
RESID 4 (L): H 8.952 8.952 8.316 0.636
RESID 5 (E): N 118.542 118.542 118.795 -0.253
RESID 5 (E): HA 3.792 3.792 4.066 -0.274
RESID 5 (E): C 178.389 178.389 179.115 -0.726
RESID 5 (E): CA 60.051 60.051 59.955 0.096
RESID 5 (E): CB 29.983 29.983 29.464 0.519
RESID 5 (E): H 7.968 7.968 8.739 -0.771
RESID 6 (T): N 114.278 114.278 116.941 -2.663
RESID 6 (T): HA 4.015 4.015 4.058 -0.043
RESID 6 (T): C 176.990 176.990 176.889 0.101
RESID 6 (T): CA 66.450 66.450 66.568 -0.118
RESID 6 (T): CB 68.637 68.637 68.243 0.394
RESID 6 (T): H 8.177 8.177 8.158 0.019
RESID 7 (A): N 126.659 126.659 126.484 0.175
RESID 7 (A): HA 4.163 4.163 4.145 0.018
RESID 7 (A): C 179.338 179.338 179.561 -0.223
RESID 7 (A): CA 55.815 55.815 55.136 0.679
RESID 7 (A): CB 18.184 18.184 18.290 -0.106
RESID 7 (A): H 8.166 8.166 9.051 -0.885
RESID 8 (M): N 117.727 117.727 117.321 0.406
RESID 8 (M): HA 3.731 3.731 4.301 -0.570
RESID 8 (M): C 178.071 178.071 179.107 -1.036
RESID 8 (M): CA 60.447 60.447 57.301 3.146
RESID 8 (M): CB 34.928 34.928 31.433 3.495
RESID 8 (M): H 8.090 8.090 8.714 -0.624
RESID 9 (E): N 117.303 117.303 120.288 -2.985
RESID 9 (E): HA 3.907 3.907 3.969 -0.062
RESID 9 (E): C 179.261 179.261 179.121 0.140
RESID 9 (E): CA 60.030 60.030 59.509 0.521
RESID 9 (E): CB 29.499 29.499 29.448 0.051
RESID 9 (E): H 8.603 8.603 8.816 -0.213
RESID 10 (T): N 117.583 117.583 117.810 -0.227
RESID 10 (T): HA 4.088 4.088 4.037 0.051
RESID 10 (T): C 175.758 175.758 176.961 -1.203
RESID 10 (T): CA 67.439 67.439 67.314 0.125
RESID 10 (T): CB 68.014 68.014 68.697 -0.683
RESID 10 (T): H 8.483 8.483 8.620 -0.137
RESID 11 (L): N 119.623 119.623 121.985 -2.362
RESID 11 (L): HA 3.970 3.970 4.369 -0.399
RESID 11 (L): C 178.935 178.935 179.612 -0.677
RESID 11 (L): CA 59.175 59.175 58.344 0.831
RESID 11 (L): CB 41.861 41.861 41.902 -0.041
RESID 11 (L): H 8.013 8.013 8.138 -0.125
RESID 12 (I): N 119.751 119.751 120.631 -0.880
RESID 12 (I): HA 3.993 3.993 3.740 0.253
RESID 12 (I): C 177.717 177.717 178.312 -0.595
RESID 12 (I): CA 65.748 65.748 64.542 1.206
RESID 12 (I): CB 39.266 39.266 36.333 2.933
RESID 12 (I): H 7.708 7.708 8.579 -0.871
RESID 13 (N): N 121.260 121.260 119.135 2.125
RESID 13 (N): HA 4.567 4.567 4.492 0.075
RESID 13 (N): C 178.941 178.941 178.074 0.867
RESID 13 (N): CA 56.339 56.339 57.122 -0.783
RESID 13 (N): CB 38.094 38.094 38.470 -0.376
RESID 13 (N): H 9.125 9.125 8.874 0.251
RESID 14 (V): N 120.868 120.868 120.530 0.338
RESID 14 (V): HA 3.867 3.867 3.829 0.038
RESID 14 (V): C 177.827 177.827 178.011 -0.184
RESID 14 (V): CA 66.715 66.715 66.953 -0.238
RESID 14 (V): CB 31.902 31.902 31.471 0.431
RESID 14 (V): H 8.965 8.965 7.789 1.176
RESID 15 (F): N 117.672 117.672 121.260 -3.588
RESID 15 (F): HA 3.446 3.446 3.856 -0.410
RESID 15 (F): C 177.713 177.713 178.066 -0.353
RESID 15 (F): CA 62.441 62.441 62.163 0.278
RESID 15 (F): CB 39.181 39.181 39.234 -0.053
RESID 15 (F): H 6.968 6.968 8.816 -1.848
RESID 16 (H): N 115.122 115.122 119.274 -4.152
RESID 16 (H): HA 4.369 4.369 4.202 0.167
RESID 16 (H): C 176.987 176.987 177.515 -0.528
RESID 16 (H): CA 58.413 58.413 60.605 -2.192
RESID 16 (H): CB 28.260 28.260 30.183 -1.923
RESID 16 (H): H 8.020 8.020 9.408 -1.388
RESID 17 (A): N 122.533 122.533 121.876 0.657
RESID 17 (A): HA 4.117 4.117 3.948 0.169
RESID 17 (A): CA 54.064 54.064 54.972 -0.908
RESID 17 (A): CB 17.908 17.908 18.081 -0.173
RESID 17 (A): H 8.282 8.282 8.694 -0.412
RESID 18 (H): N 113.127 113.127 115.017 -1.890
RESID 18 (H): HA 4.408 4.408 4.407 0.001
RESID 18 (H): CA 57.248 57.248 58.619 -1.371
RESID 18 (H): CB 31.262 31.262 29.896 1.366
RESID 18 (H): H 7.124 7.124 8.273 -1.149
RESID 19 (S): HA 3.963 3.963 4.195 -0.232
RESID 19 (S): CA 59.969 59.969 61.723 -1.754
RESID 19 (S): CB 62.416 62.416 62.457 -0.041
RESID 20 (G): N 107.243 107.243 108.031 -0.788
RESID 20 (G): CA 46.114 46.114 46.322 -0.208
RESID 20 (G): H 7.915 7.915 8.103 -0.188
RESID 21 (K): HA 3.957 3.957 4.129 -0.172
RESID 21 (K): CA 58.045 58.045 58.048 -0.003
RESID 21 (K): CB 31.937 31.937 32.135 -0.198
RESID 22 (E): HA 4.042 4.042 4.269 -0.227
RESID 22 (E): CA 58.755 58.755 57.618 1.137
RESID 22 (E): CB 30.184 30.184 29.998 0.186
RESID 23 (G): N 111.113 111.113 107.857 3.256
RESID 23 (G): CA 46.790 46.790 44.689 2.101
RESID 23 (G): H 8.435 8.435 7.902 0.533
RESID 24 (D): N 123.994 123.994 122.240 1.754
RESID 24 (D): HA 4.496 4.496 4.575 -0.079
RESID 24 (D): CA 54.286 54.286 53.892 0.394
RESID 24 (D): CB 42.002 42.002 42.575 -0.573
RESID 24 (D): H 8.501 8.501 8.908 -0.407
RESID 25 (K): HA 4.442 4.442 4.063 0.379
RESID 25 (K): CA 56.523 56.523 58.072 -1.549
RESID 25 (K): CB 33.271 33.271 32.630 0.641
RESID 26 (Y): N 119.967 119.967 115.005 4.962
RESID 26 (Y): HA 4.792 4.792 4.500 0.292
RESID 26 (Y): CA 57.019 57.019 56.541 0.478
RESID 26 (Y): CB 38.431 38.431 38.979 -0.548
RESID 26 (Y): H 8.712 8.712 8.418 0.294
RESID 27 (K): HA 5.299 5.299 4.954 0.345
RESID 27 (K): C 174.308 174.308 173.506 0.802
RESID 27 (K): CA 54.365 54.365 54.667 -0.302
RESID 27 (K): CB 37.394 37.394 37.516 -0.122
RESID 28 (L): N 121.194 121.194 123.192 -1.998
RESID 28 (L): HA 4.720 4.720 4.542 0.178
RESID 28 (L): C 178.895 178.895 174.835 4.060
RESID 28 (L): CA 52.968 52.968 52.840 0.128
RESID 28 (L): CB 46.211 46.211 45.173 1.038
RESID 28 (L): H 8.632 8.632 9.115 -0.483
RESID 29 (S): N 119.705 119.705 122.093 -2.388
RESID 29 (S): HA 4.987 4.987 4.653 0.334
RESID 29 (S): C 175.742 175.742 175.327 0.415
RESID 29 (S): CA 57.873 57.873 57.790 0.083
RESID 29 (S): CB 64.531 64.531 64.720 -0.189
RESID 29 (S): H 8.901 8.901 8.893 0.008
RESID 30 (K): N 124.208 124.208 123.346 0.862
RESID 30 (K): HA 3.814 3.814 4.139 -0.325
RESID 30 (K): C 178.469 178.469 178.600 -0.131
RESID 30 (K): CA 61.433 61.433 58.566 2.867
RESID 30 (K): CB 32.269 32.269 31.565 0.704
RESID 30 (K): H 8.836 8.836 8.949 -0.113
RESID 31 (K): N 119.570 119.570 119.374 0.196
RESID 31 (K): HA 4.046 4.046 4.029 0.017
RESID 31 (K): C 179.409 179.409 178.256 1.153
RESID 31 (K): CA 59.223 59.223 60.110 -0.887
RESID 31 (K): CB 32.386 32.386 32.130 0.256
RESID 31 (K): H 8.597 8.597 8.304 0.293
RESID 32 (E): N 119.551 119.551 118.014 1.537
RESID 32 (E): HA 4.046 4.046 4.296 -0.250
RESID 32 (E): CA 58.998 58.998 57.679 1.319
RESID 32 (E): CB 28.470 28.470 30.099 -1.629
RESID 32 (E): H 7.442 7.442 7.636 -0.194
RESID 33 (L): N 121.725 121.725 121.412 0.313
RESID 33 (L): HA 4.068 4.068 3.935 0.133
RESID 33 (L): C 177.279 177.279 178.270 -0.991
RESID 33 (L): CA 57.396 57.396 58.864 -1.468
RESID 33 (L): CB 40.585 40.585 41.706 -1.121
RESID 33 (L): H 8.579 8.579 8.808 -0.229
RESID 34 (K): N 120.543 120.543 117.289 3.254
RESID 34 (K): HA 3.636 3.636 3.991 -0.355
RESID 34 (K): C 177.868 177.868 178.576 -0.708
RESID 34 (K): CA 60.704 60.704 59.565 1.139
RESID 34 (K): CB 31.870 31.870 31.705 0.165
RESID 34 (K): H 8.618 8.618 7.591 1.027
RESID 35 (E): N 117.340 117.340 120.821 -3.481
RESID 35 (E): HA 4.007 4.007 4.410 -0.403
RESID 35 (E): C 179.008 179.008 179.266 -0.258
RESID 35 (E): CA 59.366 59.366 58.813 0.553
RESID 35 (E): CB 29.195 29.195 29.646 -0.451
RESID 35 (E): H 7.713 7.713 8.032 -0.319
RESID 36 (L): N 122.745 122.745 121.899 0.846
RESID 36 (L): HA 4.013 4.013 4.027 -0.014
RESID 36 (L): C 178.646 178.646 178.146 0.500
RESID 36 (L): CA 58.376 58.376 58.407 -0.031
RESID 36 (L): CB 41.888 41.888 41.132 0.756
RESID 36 (L): H 8.150 8.150 8.805 -0.655
RESID 37 (L): N 118.881 118.881 120.261 -1.380
RESID 37 (L): HA 3.748 3.748 4.022 -0.274
RESID 37 (L): CA 58.361 58.361 58.548 -0.187
RESID 37 (L): CB 41.413 41.413 41.224 0.189
RESID 37 (L): H 8.495 8.495 8.423 0.072
RESID 38 (Q): N 115.311 115.311 117.425 -2.114
RESID 38 (Q): HA 3.789 3.789 4.011 -0.222
RESID 38 (Q): C 177.826 177.826 178.306 -0.480
RESID 38 (Q): CA 58.860 58.860 58.556 0.305
RESID 38 (Q): CB 28.321 28.321 28.097 0.224
RESID 38 (Q): H 8.348 8.348 8.308 0.040
RESID 39 (T): N 112.151 112.151 115.982 -3.831
RESID 39 (T): HA 4.186 4.186 4.057 0.129
RESID 39 (T): C 177.166 177.166 177.362 -0.196
RESID 39 (T): CA 65.284 65.284 66.889 -1.605
RESID 39 (T): CB 69.179 69.179 68.826 0.353
RESID 39 (T): H 7.872 7.872 8.382 -0.510
RESID 40 (E): N 119.602 119.602 120.957 -1.355
RESID 40 (E): HA 4.366 4.366 4.268 0.099
RESID 40 (E): C 178.228 178.228 178.615 -0.387
RESID 40 (E): CA 58.623 58.623 58.763 -0.140
RESID 40 (E): CB 30.934 30.934 29.750 1.184
RESID 40 (E): H 8.713 8.713 8.700 0.013
RESID 41 (L): N 118.018 118.018 120.495 -2.477
RESID 41 (L): HA 5.132 5.132 4.757 0.375
RESID 41 (L): C 176.993 176.993 177.111 -0.118
RESID 41 (L): CA 52.819 52.819 53.641 -0.822
RESID 41 (L): CB 41.962 41.962 41.244 0.718
RESID 41 (L): H 8.243 8.243 8.116 0.127
RESID 42 (S): N 114.483 114.483 117.071 -2.588
RESID 42 (S): HA 3.950 3.950 4.263 -0.313
RESID 42 (S): C 176.651 176.651 176.863 -0.212
RESID 42 (S): CA 62.225 62.225 62.245 -0.020
RESID 42 (S): CB 62.675 62.675 62.829 -0.154
RESID 42 (S): H 7.019 7.019 7.442 -0.423
RESID 43 (G): N 109.381 109.381 109.394 -0.013
RESID 43 (G): C 176.476 176.476 175.744 0.732
RESID 43 (G): CA 47.019 47.019 46.916 0.103
RESID 43 (G): H 8.666 8.666 8.603 0.063
RESID 44 (F): N 124.390 124.390 121.845 2.545
RESID 44 (F): HA 4.327 4.327 4.629 -0.302
RESID 44 (F): C 176.516 176.516 178.033 -1.517
RESID 44 (F): CA 60.094 60.094 60.116 -0.022
RESID 44 (F): CB 39.224 39.224 38.746 0.478
RESID 44 (F): H 8.226 8.226 7.648 0.578
RESID 45 (L): N 117.156 117.156 120.246 -3.090
RESID 45 (L): HA 3.418 3.418 4.004 -0.586
RESID 45 (L): C 179.673 179.673 177.793 1.880
RESID 45 (L): CA 57.522 57.522 58.105 -0.583
RESID 45 (L): CB 40.614 40.614 41.609 -0.995
RESID 45 (L): H 8.627 8.627 8.866 -0.239
RESID 46 (D): N 117.663 117.663 117.720 -0.057
RESID 46 (D): HA 4.345 4.345 4.430 -0.085
RESID 46 (D): C 177.844 177.844 178.957 -1.113
RESID 46 (D): CA 56.784 56.784 56.791 -0.007
RESID 46 (D): CB 41.130 41.130 41.365 -0.235
RESID 46 (D): H 7.933 7.933 8.213 -0.280
RESID 47 (A): N 119.795 119.795 122.450 -2.655
RESID 47 (A): HA 4.203 4.203 4.091 0.112
RESID 47 (A): C 179.300 179.300 178.660 0.640
RESID 47 (A): CA 53.362 53.362 54.580 -1.218
RESID 47 (A): CB 19.011 19.011 19.087 -0.076
RESID 47 (A): H 7.380 7.380 8.017 -0.637
RESID 48 (Q): N 115.955 115.955 113.787 2.168
RESID 48 (Q): HA 4.270 4.270 4.557 -0.287
RESID 48 (Q): C 175.355 175.355 175.216 0.139
RESID 48 (Q): CA 54.026 54.026 54.300 -0.274
RESID 48 (Q): CB 28.560 28.560 27.410 1.149
RESID 48 (Q): H 7.369 7.369 8.005 -0.636
RESID 49 (K): N 119.402 119.402 121.494 -2.092
RESID 49 (K): HA 4.016 4.016 3.929 0.087
RESID 49 (K): C 176.255 176.255 177.897 -1.642
RESID 49 (K): CA 58.184 58.184 59.807 -1.623
RESID 49 (K): CB 32.103 32.103 32.416 -0.312
RESID 49 (K): H 7.152 7.152 7.429 -0.277
RESID 50 (D): N 117.172 117.172 116.869 0.303
RESID 50 (D): HA 4.595 4.595 4.489 0.106
RESID 50 (D): C 175.916 175.916 177.708 -1.792
RESID 50 (D): CA 54.217 54.217 55.866 -1.649
RESID 50 (D): CB 40.309 40.309 40.507 -0.198
RESID 50 (D): H 8.338 8.338 8.502 -0.164
RESID 51 (V): N 121.648 121.648 118.757 2.891
RESID 51 (V): HA 3.997 3.997 3.705 0.292
RESID 51 (V): C 177.128 177.128 176.824 0.304
RESID 51 (V): CA 62.404 62.404 63.953 -1.549
RESID 51 (V): CB 31.921 31.921 31.785 0.136
RESID 51 (V): H 7.604 7.604 7.241 0.363
RESID 52 (D): N 129.202 129.202 120.045 9.157
RESID 52 (D): HA 4.273 4.273 4.082 0.191
RESID 52 (D): CA 58.183 58.183 57.144 1.039
RESID 52 (D): CB 40.935 40.935 39.643 1.292
RESID 52 (D): H 8.702 8.702 7.869 0.833
RESID 53 (A): N 118.401 118.401 121.520 -3.119
RESID 53 (A): HA 4.012 4.012 3.960 0.052
RESID 53 (A): C 179.448 179.448 178.899 0.549
RESID 53 (A): CA 55.053 55.053 55.145 -0.092
RESID 53 (A): CB 19.364 19.364 18.423 0.941
RESID 53 (A): H 8.478 8.478 8.360 0.118
RESID 54 (V): N 115.050 115.050 117.167 -2.117
RESID 54 (V): HA 3.542 3.542 3.515 0.027
RESID 54 (V): C 177.000 177.000 176.880 0.120
RESID 54 (V): CA 65.220 65.220 66.408 -1.188
RESID 54 (V): CB 32.059 32.059 31.773 0.285
RESID 54 (V): H 6.988 6.988 8.160 -1.172
RESID 55 (D): N 120.834 120.834 120.069 0.765
RESID 55 (D): HA 4.278 4.278 4.342 -0.064
RESID 55 (D): C 178.307 178.307 178.291 0.016
RESID 55 (D): CA 57.623 57.623 57.304 0.319
RESID 55 (D): CB 41.777 41.777 40.615 1.162
RESID 55 (D): H 8.157 8.157 8.257 -0.100
RESID 56 (K): N 115.672 115.672 119.625 -3.953
RESID 56 (K): HA 3.888 3.888 4.068 -0.180
RESID 56 (K): C 179.372 179.372 179.101 0.271
RESID 56 (K): CA 59.608 59.608 58.606 1.002
RESID 56 (K): CB 32.378 32.378 31.897 0.481
RESID 56 (K): H 8.348 8.348 8.000 0.348
RESID 57 (V): N 118.238 118.238 120.816 -2.578
RESID 57 (V): HA 3.729 3.729 3.672 0.057
RESID 57 (V): C 177.541 177.541 177.982 -0.441
RESID 57 (V): CA 65.702 65.702 66.279 -0.577
RESID 57 (V): CB 31.918 31.918 31.268 0.650
RESID 57 (V): H 7.003 7.003 8.578 -1.575
RESID 58 (M): N 115.998 115.998 119.457 -3.459
RESID 58 (M): HA 4.313 4.313 4.028 0.285
RESID 58 (M): C 179.857 179.857 177.810 2.047
RESID 58 (M): CA 56.717 56.717 59.364 -2.647
RESID 58 (M): CB 32.366 32.366 32.334 0.032
RESID 58 (M): H 7.836 7.836 8.684 -0.848
RESID 59 (K): N 119.682 119.682 120.293 -0.611
RESID 59 (K): HA 4.088 4.088 3.961 0.127
RESID 59 (K): CA 59.442 59.442 59.316 0.126
RESID 59 (K): CB 32.504 32.504 31.623 0.881
RESID 59 (K): H 8.619 8.619 8.438 0.181
RESID 60 (E): N 119.917 119.917 119.780 0.137
RESID 60 (E): HA 3.936 3.936 4.021 -0.085
RESID 60 (E): CA 59.240 59.240 59.520 -0.280
RESID 60 (E): CB 30.089 30.089 29.477 0.612
RESID 60 (E): H 7.721 7.721 7.795 -0.074
RESID 61 (L): N 116.614 116.614 120.614 -4.000
RESID 61 (L): HA 4.023 4.023 4.016 0.007
RESID 61 (L): C 175.845 175.845 179.354 -3.509
RESID 61 (L): CA 56.515 56.515 58.241 -1.726
RESID 61 (L): CB 41.218 41.218 40.938 0.280
RESID 61 (L): H 7.429 7.429 7.512 -0.083
RESID 62 (D): N 116.147 116.147 120.006 -3.859
RESID 62 (D): HA 4.523 4.523 4.431 0.092
RESID 62 (D): C 177.790 177.790 179.333 -1.543
RESID 62 (D): CA 55.426 55.426 57.031 -1.605
RESID 62 (D): CB 41.880 41.880 40.515 1.365
RESID 62 (D): H 7.423 7.423 8.552 -1.129
RESID 63 (E): N 119.660 119.660 119.474 0.186
RESID 63 (E): HA 4.136 4.136 4.041 0.095
RESID 63 (E): CA 57.377 57.377 58.617 -1.240
RESID 63 (E): CB 29.989 29.989 29.805 0.183
RESID 63 (E): H 7.837 7.837 8.608 -0.771
RESID 64 (N): N 118.376 118.376 117.463 0.913
RESID 64 (N): HA 4.862 4.862 4.589 0.273
RESID 64 (N): C 176.216 176.216 177.502 -1.286
RESID 64 (N): CA 52.688 52.688 54.508 -1.820
RESID 64 (N): CB 38.185 38.185 38.905 -0.720
RESID 64 (N): H 8.012 8.012 8.600 -0.588
RESID 65 (G): N 107.248 107.248 107.752 -0.504
RESID 65 (G): C 173.971 173.971 174.823 -0.852
RESID 65 (G): CA 47.136 47.136 45.117 2.019
RESID 65 (G): H 7.989 7.989 8.531 -0.542
RESID 66 (D): N 116.989 116.989 121.066 -4.077
RESID 66 (D): HA 4.788 4.788 4.454 0.334
RESID 66 (D): C 177.289 177.289 176.997 0.292
RESID 66 (D): CA 54.166 54.166 56.432 -2.266
RESID 66 (D): CB 40.987 40.987 41.252 -0.265
RESID 66 (D): H 8.233 8.233 8.492 -0.259
RESID 67 (G): N 108.642 108.642 106.898 1.744
RESID 67 (G): C 172.757 172.757 173.461 -0.704
RESID 67 (G): CA 45.216 45.216 45.650 -0.434
RESID 67 (G): H 8.274 8.274 7.908 0.366
RESID 68 (E): N 118.614 118.614 117.714 0.900
RESID 68 (E): HA 4.955 4.955 4.822 0.133
RESID 68 (E): C 175.881 175.881 174.855 1.026
RESID 68 (E): CA 55.365 55.365 55.377 -0.012
RESID 68 (E): CB 33.488 33.488 33.833 -0.345
RESID 68 (E): H 8.404 8.404 7.893 0.511
RESID 69 (V): N 117.572 117.572 121.097 -3.525
RESID 69 (V): HA 4.765 4.765 5.126 -0.361
RESID 69 (V): C 174.820 174.820 174.720 0.100
RESID 69 (V): CA 59.951 59.951 59.838 0.113
RESID 69 (V): CB 34.352 34.352 34.455 -0.102
RESID 69 (V): H 9.167 9.167 9.133 0.034
RESID 70 (D): N 122.616 122.616 127.842 -5.226
RESID 70 (D): HA 5.214 5.214 5.218 -0.004
RESID 70 (D): C 175.822 175.822 176.168 -0.346
RESID 70 (D): CA 51.376 51.376 52.780 -1.404
RESID 70 (D): CB 42.192 42.192 43.253 -1.061
RESID 70 (D): H 8.292 8.292 8.852 -0.560
RESID 71 (F): N 119.243 119.243 119.379 -0.136
RESID 71 (F): HA 2.751 2.751 3.472 -0.721
RESID 71 (F): C 176.387 176.387 176.945 -0.558
RESID 71 (F): CA 62.965 62.965 61.963 1.002
RESID 71 (F): CB 39.141 39.141 39.306 -0.165
RESID 71 (F): H 8.889 8.889 8.590 0.299
RESID 72 (Q): N 116.655 116.655 118.269 -1.614
RESID 72 (Q): HA 3.708 3.708 3.805 -0.097
RESID 72 (Q): C 177.102 177.102 178.330 -1.228
RESID 72 (Q): CA 59.275 59.275 59.313 -0.038
RESID 72 (Q): CB 28.167 28.167 28.617 -0.450
RESID 72 (Q): H 8.021 8.021 8.848 -0.827
RESID 73 (E): N 119.195 119.195 119.546 -0.351
RESID 73 (E): HA 4.493 4.493 4.000 0.493
RESID 73 (E): CA 55.179 55.179 59.169 -3.990
RESID 73 (E): CB 31.814 31.814 29.761 2.053
RESID 73 (E): H 8.066 8.066 8.929 -0.863
RESID 74 (Y): HA 4.086 4.086 4.143 -0.057
RESID 74 (Y): CA 60.497 60.497 61.269 -0.772
RESID 74 (Y): CB 37.826 37.826 38.697 -0.871
RESID 75 (V): N 120.072 120.072 116.732 3.340
RESID 75 (V): HA 2.983 2.983 3.074 -0.091
RESID 75 (V): C 177.295 177.295 177.211 0.084
RESID 75 (V): CA 65.692 65.692 65.661 0.031
RESID 75 (V): CB 30.618 30.618 29.892 0.726
RESID 75 (V): H 8.291 8.291 8.337 -0.046
RESID 76 (V): N 121.367 121.367 120.999 0.368
RESID 76 (V): HA 3.520 3.520 3.609 -0.089
RESID 76 (V): C 178.847 178.847 177.555 1.292
RESID 76 (V): CA 66.553 66.553 65.825 0.728
RESID 76 (V): CB 31.388 31.388 30.844 0.544
RESID 76 (V): H 7.571 7.571 7.301 0.270
RESID 77 (L): N 123.054 123.054 121.148 1.906
RESID 77 (L): HA 4.129 4.129 3.961 0.168
RESID 77 (L): C 179.065 179.065 178.220 0.845
RESID 77 (L): CA 58.492 58.492 58.170 0.322
RESID 77 (L): CB 41.296 41.296 41.604 -0.308
RESID 77 (L): H 7.360 7.360 7.553 -0.193
RESID 78 (V): N 119.163 119.163 115.927 3.236
RESID 78 (V): HA 3.273 3.273 3.530 -0.257
RESID 78 (V): C 180.217 180.217 177.863 2.354
RESID 78 (V): CA 67.270 67.270 66.113 1.157
RESID 78 (V): CB 31.181 31.181 30.642 0.539
RESID 78 (V): H 8.192 8.192 7.628 0.564
RESID 79 (A): N 125.884 125.884 124.078 1.806
RESID 79 (A): HA 3.797 3.797 3.849 -0.052
RESID 79 (A): C 178.708 178.708 178.897 -0.189
RESID 79 (A): CA 55.891 55.891 55.023 0.868
RESID 79 (A): CB 17.363 17.363 18.061 -0.698
RESID 79 (A): H 9.067 9.067 8.671 0.396
RESID 80 (A): N 121.108 121.108 121.379 -0.271
RESID 80 (A): HA 4.124 4.124 3.936 0.188
RESID 80 (A): C 182.175 182.175 179.651 2.524
RESID 80 (A): CA 55.423 55.423 55.065 0.358
RESID 80 (A): CB 17.669 17.669 18.089 -0.420
RESID 80 (A): H 7.776 7.776 8.625 -0.849
RESID 81 (L): N 118.519 118.519 118.752 -0.233
RESID 81 (L): HA 4.118 4.118 3.856 0.262
RESID 81 (L): C 177.959 177.959 179.201 -1.242
RESID 81 (L): CA 57.489 57.489 57.677 -0.188
RESID 81 (L): CB 42.169 42.169 41.556 0.613
RESID 81 (L): H 8.097 8.097 7.737 0.360
RESID 82 (T): N 119.572 119.572 116.258 3.314
RESID 82 (T): HA 3.777 3.777 2.713 1.064
RESID 82 (T): C 176.911 176.911 176.047 0.864
RESID 82 (T): CA 68.058 68.058 66.545 1.513
RESID 82 (T): CB 67.402 67.402 68.373 -0.970
RESID 82 (T): H 8.537 8.537 8.079 0.458
RESID 83 (V): N 123.805 123.805 121.595 2.210
RESID 83 (V): HA 3.730 3.730 3.380 0.350
RESID 83 (V): C 177.787 177.787 176.872 0.915
RESID 83 (V): CA 67.394 67.394 64.623 2.771
RESID 83 (V): CB 31.691 31.691 31.094 0.597
RESID 83 (V): H 8.283 8.283 8.407 -0.124
RESID 84 (A): N 121.134 121.134 122.553 -1.419
RESID 84 (A): HA 4.236 4.236 3.835 0.401
RESID 84 (A): C 180.511 180.511 179.557 0.954
RESID 84 (A): CA 55.175 55.175 55.153 0.022
RESID 84 (A): CB 17.427 17.427 18.158 -0.731
RESID 84 (A): H 7.466 7.466 8.176 -0.710
RESID 85 (M): N 121.755 121.755 117.752 4.003
RESID 85 (M): HA 3.796 3.796 4.025 -0.229
RESID 85 (M): CA 59.656 59.656 58.602 1.054
RESID 85 (M): CB 33.653 33.653 33.182 0.471
RESID 85 (M): H 8.549 8.549 8.163 0.386
RESID 86 (N): N 119.410 119.410 118.806 0.604
RESID 86 (N): HA 4.152 4.152 4.508 -0.356
RESID 86 (N): C 176.834 176.834 176.345 0.489
RESID 86 (N): CA 58.062 58.062 56.365 1.697
RESID 86 (N): CB 39.930 39.930 38.072 1.857
RESID 86 (N): H 8.615 8.615 8.634 -0.019
RESID 87 (N): N 117.077 117.077 118.764 -1.687
RESID 87 (N): HA 4.446 4.446 3.784 0.662
RESID 87 (N): C 176.906 176.906 176.812 0.094
RESID 87 (N): CA 55.602 55.602 55.999 -0.397
RESID 87 (N): CB 37.576 37.576 38.197 -0.621
RESID 87 (N): H 8.286 8.286 8.192 0.094
RESID 88 (F): N 119.698 119.698 120.929 -1.231
RESID 88 (F): HA 4.478 4.478 4.098 0.380
RESID 88 (F): C 177.057 177.057 176.553 0.504
RESID 88 (F): CA 59.546 59.546 61.657 -2.111
RESID 88 (F): CB 39.611 39.611 38.478 1.133
RESID 88 (F): H 7.909 7.909 7.968 -0.059
RESID 89 (F): N 116.219 116.219 116.274 -0.055
RESID 89 (F): HA 4.210 4.210 4.010 0.200
RESID 89 (F): C 177.637 177.637 177.765 -0.128
RESID 89 (F): CA 58.752 58.752 60.967 -2.215
RESID 89 (F): CB 39.781 39.781 38.329 1.452
RESID 89 (F): H 8.049 8.049 7.059 0.990
RESID 90 (W): N 117.712 117.712 119.729 -2.017
RESID 90 (W): HA 4.528 4.528 4.494 0.034
RESID 90 (W): C 176.741 176.741 178.105 -1.364
RESID 90 (W): CA 58.109 58.109 58.085 0.024
RESID 90 (W): CB 29.720 29.720 28.496 1.224
RESID 90 (W): H 8.257 8.257 8.563 -0.306
RESID 91 (E): N 120.493 120.493 116.447 4.046
RESID 91 (E): HA 4.428 4.428 4.282 0.146
RESID 91 (E): C 176.393 176.393 175.950 0.443
RESID 91 (E): CA 57.193 57.193 56.481 0.712
RESID 91 (E): CB 29.850 29.850 29.380 0.470
RESID 91 (E): H 7.988 7.988 8.795 -0.807
RESID 92 (N): N 119.006 119.006 119.281 -0.275
RESID 92 (N): HA 4.787 4.787 4.116 0.671
RESID 92 (N): C 174.284 174.284 173.881 0.403
RESID 92 (N): CA 53.198 53.198 54.113 -0.915
RESID 92 (N): CB 39.233 39.233 37.578 1.655
RESID 92 (N): H 8.203 8.203 7.425 0.778
N HA C CA CB H
RESID 3 (E): 3.051 0.074 0.436 0.800 0.428 0.428
RESID 4 (L): -1.273 -0.174 -0.997 -0.339 1.666 0.636
RESID 5 (E): -0.253 -0.274 -0.726 0.096 0.519 -0.771
RESID 6 (T): -2.663 -0.043 0.101 -0.118 0.394 0.019
RESID 7 (A): 0.175 0.018 -0.223 0.679 -0.106 -0.885
RESID 8 (M): 0.406 -0.570 -1.036 3.146 3.495 -0.624
RESID 9 (E): -2.985 -0.062 0.140 0.521 0.051 -0.213
RESID 10 (T): -0.227 0.051 -1.203 0.125 -0.683 -0.137
RESID 11 (L): -2.362 -0.399 -0.677 0.831 -0.041 -0.125
RESID 12 (I): -0.880 0.253 -0.595 1.206 2.933 -0.871
RESID 13 (N): 2.125 0.075 0.867 -0.783 -0.376 0.251
RESID 14 (V): 0.338 0.038 -0.184 -0.238 0.431 1.176
RESID 15 (F): -3.588 -0.410 -0.353 0.278 -0.053 -1.848
RESID 16 (H): -4.152 0.167 -0.528 -2.192 -1.923 -1.388
RESID 17 (A): 0.657 0.169 ----- -0.908 -0.173 -0.412
RESID 18 (H): -1.890 0.001 ----- -1.371 1.366 -1.149
RESID 19 (S): ----- -0.232 ----- -1.754 -0.041 -----
RESID 20 (G): -0.788 ----- ----- -0.208 ----- -0.188
RESID 21 (K): ----- -0.172 ----- -0.003 -0.198 -----
RESID 22 (E): ----- -0.227 ----- 1.137 0.186 -----
RESID 23 (G): 3.256 ----- ----- 2.101 ----- 0.533
RESID 24 (D): 1.754 -0.079 ----- 0.394 -0.573 -0.407
RESID 25 (K): ----- 0.379 ----- -1.549 0.641 -----
RESID 26 (Y): 4.962 0.292 ----- 0.478 -0.548 0.294
RESID 27 (K): ----- 0.345 0.802 -0.302 -0.122 -----
RESID 28 (L): -1.998 0.178 4.060 0.128 1.038 -0.483
RESID 29 (S): -2.388 0.334 0.415 0.083 -0.189 0.008
RESID 30 (K): 0.862 -0.325 -0.131 2.867 0.704 -0.113
RESID 31 (K): 0.196 0.017 1.153 -0.887 0.256 0.293
RESID 32 (E): 1.537 -0.250 ----- 1.319 -1.629 -0.194
RESID 33 (L): 0.313 0.133 -0.991 -1.468 -1.121 -0.229
RESID 34 (K): 3.254 -0.355 -0.708 1.139 0.165 1.027
RESID 35 (E): -3.481 -0.403 -0.258 0.553 -0.451 -0.319
RESID 36 (L): 0.846 -0.014 0.500 -0.031 0.756 -0.655
RESID 37 (L): -1.380 -0.274 ----- -0.187 0.189 0.072
RESID 38 (Q): -2.114 -0.222 -0.480 0.305 0.224 0.040
RESID 39 (T): -3.831 0.129 -0.196 -1.605 0.353 -0.510
RESID 40 (E): -1.355 0.099 -0.387 -0.140 1.184 0.013
RESID 41 (L): -2.477 0.375 -0.118 -0.822 0.718 0.127
RESID 42 (S): -2.588 -0.313 -0.212 -0.020 -0.154 -0.423
RESID 43 (G): -0.013 ----- 0.732 0.103 ----- 0.063
RESID 44 (F): 2.545 -0.302 -1.517 -0.022 0.478 0.578
RESID 45 (L): -3.090 -0.586 1.880 -0.583 -0.995 -0.239
RESID 46 (D): -0.057 -0.085 -1.113 -0.007 -0.235 -0.280
RESID 47 (A): -2.655 0.112 0.640 -1.218 -0.076 -0.637
RESID 48 (Q): 2.168 -0.287 0.139 -0.274 1.149 -0.636
RESID 49 (K): -2.092 0.087 -1.642 -1.623 -0.312 -0.277
RESID 50 (D): 0.303 0.106 -1.792 -1.649 -0.198 -0.164
RESID 51 (V): 2.891 0.292 0.304 -1.549 0.136 0.363
RESID 52 (D): 9.157 0.191 ----- 1.039 1.292 0.833
RESID 53 (A): -3.119 0.052 0.549 -0.092 0.941 0.118
RESID 54 (V): -2.117 0.027 0.120 -1.188 0.285 -1.172
RESID 55 (D): 0.765 -0.064 0.016 0.319 1.162 -0.100
RESID 56 (K): -3.953 -0.180 0.271 1.002 0.481 0.348
RESID 57 (V): -2.578 0.057 -0.441 -0.577 0.650 -1.575
RESID 58 (M): -3.459 0.285 2.047 -2.647 0.032 -0.848
RESID 59 (K): -0.611 0.127 ----- 0.126 0.881 0.181
RESID 60 (E): 0.137 -0.085 ----- -0.280 0.612 -0.074
RESID 61 (L): -4.000 0.007 -3.509 -1.726 0.280 -0.083
RESID 62 (D): -3.859 0.092 -1.543 -1.605 1.365 -1.129
RESID 63 (E): 0.186 0.095 ----- -1.240 0.183 -0.771
RESID 64 (N): 0.913 0.273 -1.286 -1.820 -0.720 -0.588
RESID 65 (G): -0.504 ----- -0.852 2.019 ----- -0.542
RESID 66 (D): -4.077 0.334 0.292 -2.266 -0.265 -0.259
RESID 67 (G): 1.744 ----- -0.704 -0.434 ----- 0.366
RESID 68 (E): 0.900 0.133 1.026 -0.012 -0.345 0.511
RESID 69 (V): -3.525 -0.361 0.100 0.113 -0.102 0.034
RESID 70 (D): -5.226 -0.004 -0.346 -1.404 -1.061 -0.560
RESID 71 (F): -0.136 -0.721 -0.558 1.002 -0.165 0.299
RESID 72 (Q): -1.614 -0.097 -1.228 -0.038 -0.450 -0.827
RESID 73 (E): -0.351 0.493 ----- -3.990 2.053 -0.863
RESID 74 (Y): ----- -0.057 ----- -0.772 -0.871 -----
RESID 75 (V): 3.340 -0.091 0.084 0.031 0.726 -0.046
RESID 76 (V): 0.368 -0.089 1.292 0.728 0.544 0.270
RESID 77 (L): 1.906 0.168 0.845 0.322 -0.308 -0.193
RESID 78 (V): 3.236 -0.257 2.354 1.157 0.539 0.564
RESID 79 (A): 1.806 -0.052 -0.189 0.868 -0.698 0.396
RESID 80 (A): -0.271 0.188 2.524 0.358 -0.420 -0.849
RESID 81 (L): -0.233 0.262 -1.242 -0.188 0.613 0.360
RESID 82 (T): 3.314 1.064 0.864 1.513 -0.970 0.458
RESID 83 (V): 2.210 0.350 0.915 2.771 0.597 -0.124
RESID 84 (A): -1.419 0.401 0.954 0.022 -0.731 -0.710
RESID 85 (M): 4.003 -0.229 ----- 1.054 0.471 0.386
RESID 86 (N): 0.604 -0.356 0.489 1.697 1.857 -0.019
RESID 87 (N): -1.687 0.662 0.094 -0.397 -0.621 0.094
RESID 88 (F): -1.231 0.380 0.504 -2.111 1.133 -0.059
RESID 89 (F): -0.055 0.200 -0.128 -2.215 1.452 0.990
RESID 90 (W): -2.017 0.034 -1.364 0.024 1.224 -0.306
RESID 91 (E): 4.046 0.146 0.443 0.712 0.470 -0.807
RESID 92 (N): -0.275 0.671 0.403 -0.915 1.655 0.778
DATA CS_STAT_INFO N RMS: 2.522 ppm Count: 85 Average Difference: 0.307 +/- 2.518 ppm
DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 96 Average Difference: -0.028 +/- 0.285 ppm
DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 72 Average Difference: 0.017 +/- 1.112 ppm
DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 91 Average Difference: 0.143 +/- 1.236 ppm
DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 86 Average Difference: -0.273 +/- 0.892 ppm
DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 85 Average Difference: 0.151 +/- 0.596 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 115.870 1.384
RESID 2 (S): HA 4.737 4.737 4.409 0.328
RESID 2 (S): C 175.320 175.320 175.989 -0.669
RESID 2 (S): CA 57.476 57.476 58.033 -0.557
RESID 2 (S): CB 64.594 64.594 63.748 0.846
RESID 2 (S): H 8.686 8.686 9.023 -0.337
RESID 3 (E): N 124.640 124.640 121.968 2.672
RESID 3 (E): HA 4.108 4.108 4.072 0.036
RESID 3 (E): C 178.972 178.972 178.752 0.220
RESID 3 (E): CA 60.375 60.375 60.304 0.071
RESID 3 (E): CB 29.744 29.744 29.275 0.469
RESID 3 (E): H 9.242 9.242 8.845 0.397
RESID 4 (L): N 119.682 119.682 118.822 0.860
RESID 4 (L): HA 3.952 3.952 4.046 -0.094
RESID 4 (L): C 178.027 178.027 178.992 -0.965
RESID 4 (L): CA 58.179 58.179 58.664 -0.485
RESID 4 (L): CB 42.308 42.308 41.040 1.268
RESID 4 (L): H 8.952 8.952 8.401 0.551
RESID 5 (E): N 118.542 118.542 118.474 0.068
RESID 5 (E): HA 3.792 3.792 4.017 -0.225
RESID 5 (E): C 178.389 178.389 178.785 -0.396
RESID 5 (E): CA 60.051 60.051 60.113 -0.062
RESID 5 (E): CB 29.983 29.983 29.081 0.902
RESID 5 (E): H 7.968 7.968 8.453 -0.485
RESID 6 (T): N 114.278 114.278 117.399 -3.121
RESID 6 (T): HA 4.015 4.015 3.996 0.019
RESID 6 (T): C 176.990 176.990 176.708 0.282
RESID 6 (T): CA 66.450 66.450 66.805 -0.355
RESID 6 (T): CB 68.637 68.637 68.257 0.380
RESID 6 (T): H 8.177 8.177 8.558 -0.381
RESID 7 (A): N 126.659 126.659 126.180 0.479
RESID 7 (A): HA 4.163 4.163 4.133 0.030
RESID 7 (A): C 179.338 179.338 179.531 -0.193
RESID 7 (A): CA 55.815 55.815 55.144 0.671
RESID 7 (A): CB 18.184 18.184 18.313 -0.129
RESID 7 (A): H 8.166 8.166 8.939 -0.773
RESID 8 (M): N 117.727 117.727 117.099 0.628
RESID 8 (M): HA 3.731 3.731 4.314 -0.583
RESID 8 (M): C 178.071 178.071 179.040 -0.969
RESID 8 (M): CA 60.447 60.447 57.000 3.447
RESID 8 (M): CB 34.928 34.928 31.230 3.698
RESID 8 (M): H 8.090 8.090 8.589 -0.499
RESID 9 (E): N 117.303 117.303 119.742 -2.439
RESID 9 (E): HA 3.907 3.907 4.085 -0.178
RESID 9 (E): C 179.261 179.261 179.382 -0.121
RESID 9 (E): CA 60.030 60.030 59.660 0.370
RESID 9 (E): CB 29.499 29.499 29.103 0.396
RESID 9 (E): H 8.603 8.603 8.940 -0.337
RESID 10 (T): N 117.583 117.583 117.416 0.167
RESID 10 (T): HA 4.088 4.088 4.128 -0.040
RESID 10 (T): C 175.758 175.758 177.024 -1.266
RESID 10 (T): CA 67.439 67.439 66.490 0.949
RESID 10 (T): CB 68.014 68.014 68.341 -0.327
RESID 10 (T): H 8.483 8.483 8.484 -0.001
RESID 11 (L): N 119.623 119.623 122.334 -2.711
RESID 11 (L): HA 3.970 3.970 4.363 -0.393
RESID 11 (L): C 178.935 178.935 179.599 -0.664
RESID 11 (L): CA 59.175 59.175 58.301 0.874
RESID 11 (L): CB 41.861 41.861 41.826 0.035
RESID 11 (L): H 8.013 8.013 7.922 0.091
RESID 12 (I): N 119.751 119.751 120.121 -0.370
RESID 12 (I): HA 3.993 3.993 3.415 0.578
RESID 12 (I): C 177.717 177.717 178.142 -0.425
RESID 12 (I): CA 65.748 65.748 64.186 1.562
RESID 12 (I): CB 39.266 39.266 36.388 2.878
RESID 12 (I): H 7.708 7.708 8.633 -0.925
RESID 13 (N): N 121.260 121.260 119.278 1.982
RESID 13 (N): HA 4.567 4.567 4.631 -0.064
RESID 13 (N): C 178.941 178.941 178.383 0.558
RESID 13 (N): CA 56.339 56.339 56.880 -0.541
RESID 13 (N): CB 38.094 38.094 38.298 -0.204
RESID 13 (N): H 9.125 9.125 8.612 0.513
RESID 14 (V): N 120.868 120.868 120.644 0.224
RESID 14 (V): HA 3.867 3.867 3.717 0.150
RESID 14 (V): C 177.827 177.827 177.694 0.133
RESID 14 (V): CA 66.715 66.715 67.034 -0.319
RESID 14 (V): CB 31.902 31.902 31.923 -0.021
RESID 14 (V): H 8.965 8.965 7.811 1.154
RESID 15 (F): N 117.672 117.672 120.759 -3.087
RESID 15 (F): HA 3.446 3.446 3.883 -0.437
RESID 15 (F): C 177.713 177.713 177.685 0.028
RESID 15 (F): CA 62.441 62.441 62.067 0.374
RESID 15 (F): CB 39.181 39.181 39.205 -0.024
RESID 15 (F): H 6.968 6.968 8.694 -1.726
RESID 16 (H): N 115.122 115.122 119.454 -4.332
RESID 16 (H): HA 4.369 4.369 4.242 0.127
RESID 16 (H): C 176.987 176.987 177.727 -0.740
RESID 16 (H): CA 58.413 58.413 60.356 -1.943
RESID 16 (H): CB 28.260 28.260 29.562 -1.302
RESID 16 (H): H 8.020 8.020 9.028 -1.008
RESID 17 (A): N 122.533 122.533 121.669 0.864
RESID 17 (A): HA 4.117 4.117 3.963 0.154
RESID 17 (A): CA 54.064 54.064 54.988 -0.924
RESID 17 (A): CB 17.908 17.908 18.101 -0.193
RESID 17 (A): H 8.282 8.282 8.292 -0.010
RESID 18 (H): N 113.127 113.127 117.442 -4.315
RESID 18 (H): HA 4.408 4.408 4.300 0.108
RESID 18 (H): CA 57.248 57.248 59.297 -2.049
RESID 18 (H): CB 31.262 31.262 29.545 1.717
RESID 18 (H): H 7.124 7.124 8.179 -1.055
RESID 19 (S): HA 3.963 3.963 4.229 -0.266
RESID 19 (S): CA 59.969 59.969 62.403 -2.434
RESID 19 (S): CB 62.416 62.416 62.531 -0.115
RESID 20 (G): N 107.243 107.243 109.041 -1.798
RESID 20 (G): CA 46.114 46.114 46.818 -0.704
RESID 20 (G): H 7.915 7.915 8.132 -0.217
RESID 21 (K): HA 3.957 3.957 4.061 -0.104
RESID 21 (K): CA 58.045 58.045 58.244 -0.199
RESID 21 (K): CB 31.937 31.937 32.021 -0.084
RESID 22 (E): HA 4.042 4.042 4.176 -0.134
RESID 22 (E): CA 58.755 58.755 57.762 0.993
RESID 22 (E): CB 30.184 30.184 30.143 0.041
RESID 23 (G): N 111.113 111.113 107.315 3.798
RESID 23 (G): CA 46.790 46.790 44.444 2.346
RESID 23 (G): H 8.435 8.435 8.057 0.378
RESID 24 (D): N 123.994 123.994 120.811 3.183
RESID 24 (D): HA 4.496 4.496 4.609 -0.113
RESID 24 (D): CA 54.286 54.286 53.490 0.796
RESID 24 (D): CB 42.002 42.002 42.795 -0.794
RESID 24 (D): H 8.501 8.501 8.152 0.349
RESID 25 (K): HA 4.442 4.442 4.117 0.325
RESID 25 (K): CA 56.523 56.523 57.869 -1.346
RESID 25 (K): CB 33.271 33.271 32.897 0.374
RESID 26 (Y): N 119.967 119.967 113.647 6.320
RESID 26 (Y): HA 4.792 4.792 4.805 -0.013
RESID 26 (Y): CA 57.019 57.019 56.823 0.196
RESID 26 (Y): CB 38.431 38.431 39.006 -0.575
RESID 26 (Y): H 8.712 8.712 8.453 0.259
RESID 27 (K): HA 5.299 5.299 4.919 0.380
RESID 27 (K): C 174.308 174.308 173.489 0.819
RESID 27 (K): CA 54.365 54.365 55.310 -0.945
RESID 27 (K): CB 37.394 37.394 37.319 0.075
RESID 28 (L): N 121.194 121.194 122.513 -1.319
RESID 28 (L): HA 4.720 4.720 4.579 0.141
RESID 28 (L): C 178.895 178.895 174.781 4.114
RESID 28 (L): CA 52.968 52.968 52.835 0.133
RESID 28 (L): CB 46.211 46.211 45.484 0.727
RESID 28 (L): H 8.632 8.632 8.981 -0.349
RESID 29 (S): N 119.705 119.705 121.425 -1.720
RESID 29 (S): HA 4.987 4.987 4.661 0.326
RESID 29 (S): C 175.742 175.742 175.333 0.409
RESID 29 (S): CA 57.873 57.873 57.822 0.051
RESID 29 (S): CB 64.531 64.531 64.774 -0.243
RESID 29 (S): H 8.901 8.901 8.850 0.051
RESID 30 (K): N 124.208 124.208 122.180 2.028
RESID 30 (K): HA 3.814 3.814 4.163 -0.349
RESID 30 (K): C 178.469 178.469 178.454 0.015
RESID 30 (K): CA 61.433 61.433 57.627 3.806
RESID 30 (K): CB 32.269 32.269 31.443 0.826
RESID 30 (K): H 8.836 8.836 8.989 -0.153
RESID 31 (K): N 119.570 119.570 121.476 -1.906
RESID 31 (K): HA 4.046 4.046 4.109 -0.063
RESID 31 (K): C 179.409 179.409 178.771 0.638
RESID 31 (K): CA 59.223 59.223 60.179 -0.956
RESID 31 (K): CB 32.386 32.386 31.919 0.468
RESID 31 (K): H 8.597 8.597 7.957 0.640
RESID 32 (E): N 119.551 119.551 119.359 0.192
RESID 32 (E): HA 4.046 4.046 4.108 -0.062
RESID 32 (E): CA 58.998 58.998 58.655 0.343
RESID 32 (E): CB 28.470 28.470 29.450 -0.980
RESID 32 (E): H 7.442 7.442 7.555 -0.113
RESID 33 (L): N 121.725 121.725 120.544 1.181
RESID 33 (L): HA 4.068 4.068 3.927 0.141
RESID 33 (L): C 177.279 177.279 178.255 -0.976
RESID 33 (L): CA 57.396 57.396 58.394 -0.998
RESID 33 (L): CB 40.585 40.585 41.535 -0.950
RESID 33 (L): H 8.579 8.579 8.302 0.277
RESID 34 (K): N 120.543 120.543 118.854 1.689
RESID 34 (K): HA 3.636 3.636 3.953 -0.317
RESID 34 (K): C 177.868 177.868 179.116 -1.248
RESID 34 (K): CA 60.704 60.704 60.158 0.546
RESID 34 (K): CB 31.870 31.870 32.155 -0.285
RESID 34 (K): H 8.618 8.618 7.572 1.046
RESID 35 (E): N 117.340 117.340 120.763 -3.423
RESID 35 (E): HA 4.007 4.007 4.307 -0.300
RESID 35 (E): C 179.008 179.008 179.470 -0.462
RESID 35 (E): CA 59.366 59.366 59.132 0.234
RESID 35 (E): CB 29.195 29.195 29.828 -0.633
RESID 35 (E): H 7.713 7.713 7.558 0.155
RESID 36 (L): N 122.745 122.745 122.988 -0.243
RESID 36 (L): HA 4.013 4.013 3.913 0.100
RESID 36 (L): C 178.646 178.646 178.199 0.447
RESID 36 (L): CA 58.376 58.376 58.095 0.281
RESID 36 (L): CB 41.888 41.888 41.233 0.655
RESID 36 (L): H 8.150 8.150 8.680 -0.530
RESID 37 (L): N 118.881 118.881 119.530 -0.649
RESID 37 (L): HA 3.748 3.748 4.020 -0.272
RESID 37 (L): CA 58.361 58.361 58.550 -0.189
RESID 37 (L): CB 41.413 41.413 41.151 0.262
RESID 37 (L): H 8.495 8.495 8.869 -0.374
RESID 38 (Q): N 115.311 115.311 117.514 -2.203
RESID 38 (Q): HA 3.789 3.789 4.072 -0.283
RESID 38 (Q): C 177.826 177.826 178.139 -0.313
RESID 38 (Q): CA 58.860 58.860 58.741 0.119
RESID 38 (Q): CB 28.321 28.321 28.200 0.121
RESID 38 (Q): H 8.348 8.348 8.427 -0.079
RESID 39 (T): N 112.151 112.151 117.419 -5.268
RESID 39 (T): HA 4.186 4.186 4.128 0.058
RESID 39 (T): C 177.166 177.166 177.080 0.086
RESID 39 (T): CA 65.284 65.284 66.779 -1.495
RESID 39 (T): CB 69.179 69.179 68.551 0.628
RESID 39 (T): H 7.872 7.872 8.715 -0.843
RESID 40 (E): N 119.602 119.602 120.214 -0.612
RESID 40 (E): HA 4.366 4.366 4.411 -0.045
RESID 40 (E): C 178.228 178.228 178.026 0.202
RESID 40 (E): CA 58.623 58.623 58.031 0.592
RESID 40 (E): CB 30.934 30.934 30.314 0.619
RESID 40 (E): H 8.713 8.713 8.631 0.082
RESID 41 (L): N 118.018 118.018 121.224 -3.206
RESID 41 (L): HA 5.132 5.132 4.759 0.373
RESID 41 (L): C 176.993 176.993 176.891 0.102
RESID 41 (L): CA 52.819 52.819 53.683 -0.864
RESID 41 (L): CB 41.962 41.962 41.460 0.502
RESID 41 (L): H 8.243 8.243 8.263 -0.020
RESID 42 (S): N 114.483 114.483 117.474 -2.991
RESID 42 (S): HA 3.950 3.950 4.210 -0.260
RESID 42 (S): C 176.651 176.651 176.896 -0.245
RESID 42 (S): CA 62.225 62.225 62.606 -0.381
RESID 42 (S): CB 62.675 62.675 62.867 -0.192
RESID 42 (S): H 7.019 7.019 8.082 -1.063
RESID 43 (G): N 109.381 109.381 109.206 0.175
RESID 43 (G): C 176.476 176.476 175.951 0.525
RESID 43 (G): CA 47.019 47.019 46.991 0.028
RESID 43 (G): H 8.666 8.666 8.736 -0.070
RESID 44 (F): N 124.390 124.390 121.584 2.806
RESID 44 (F): HA 4.327 4.327 4.656 -0.329
RESID 44 (F): C 176.516 176.516 178.137 -1.621
RESID 44 (F): CA 60.094 60.094 60.088 0.006
RESID 44 (F): CB 39.224 39.224 38.718 0.506
RESID 44 (F): H 8.226 8.226 7.663 0.563
RESID 45 (L): N 117.156 117.156 121.441 -4.285
RESID 45 (L): HA 3.418 3.418 3.963 -0.545
RESID 45 (L): C 179.673 179.673 177.717 1.956
RESID 45 (L): CA 57.522 57.522 58.026 -0.505
RESID 45 (L): CB 40.614 40.614 41.770 -1.156
RESID 45 (L): H 8.627 8.627 8.987 -0.360
RESID 46 (D): N 117.663 117.663 118.604 -0.941
RESID 46 (D): HA 4.345 4.345 4.375 -0.030
RESID 46 (D): C 177.844 177.844 178.983 -1.139
RESID 46 (D): CA 56.784 56.784 57.296 -0.512
RESID 46 (D): CB 41.130 41.130 40.872 0.258
RESID 46 (D): H 7.933 7.933 8.765 -0.832
RESID 47 (A): N 119.795 119.795 122.405 -2.610
RESID 47 (A): HA 4.203 4.203 4.123 0.080
RESID 47 (A): C 179.300 179.300 178.543 0.757
RESID 47 (A): CA 53.362 53.362 54.649 -1.287
RESID 47 (A): CB 19.011 19.011 19.037 -0.026
RESID 47 (A): H 7.380 7.380 7.910 -0.530
RESID 48 (Q): N 115.955 115.955 115.898 0.057
RESID 48 (Q): HA 4.270 4.270 4.486 -0.216
RESID 48 (Q): C 175.355 175.355 176.057 -0.702
RESID 48 (Q): CA 54.026 54.026 54.671 -0.645
RESID 48 (Q): CB 28.560 28.560 27.106 1.454
RESID 48 (Q): H 7.369 7.369 7.641 -0.272
RESID 49 (K): N 119.402 119.402 122.228 -2.826
RESID 49 (K): HA 4.016 4.016 4.130 -0.114
RESID 49 (K): C 176.255 176.255 176.550 -0.295
RESID 49 (K): CA 58.184 58.184 59.495 -1.311
RESID 49 (K): CB 32.103 32.103 32.449 -0.346
RESID 49 (K): H 7.152 7.152 7.483 -0.331
RESID 50 (D): N 117.172 117.172 115.055 2.117
RESID 50 (D): HA 4.595 4.595 4.705 -0.110
RESID 50 (D): C 175.916 175.916 176.685 -0.769
RESID 50 (D): CA 54.217 54.217 53.382 0.835
RESID 50 (D): CB 40.309 40.309 40.757 -0.448
RESID 50 (D): H 8.338 8.338 8.115 0.223
RESID 51 (V): N 121.648 121.648 121.100 0.548
RESID 51 (V): HA 3.997 3.997 3.881 0.116
RESID 51 (V): C 177.128 177.128 176.720 0.408
RESID 51 (V): CA 62.404 62.404 63.222 -0.818
RESID 51 (V): CB 31.921 31.921 31.498 0.423
RESID 51 (V): H 7.604 7.604 7.327 0.277
RESID 52 (D): N 129.202 129.202 120.752 8.450
RESID 52 (D): HA 4.273 4.273 4.136 0.137
RESID 52 (D): CA 58.183 58.183 57.110 1.073
RESID 52 (D): CB 40.935 40.935 39.910 1.024
RESID 52 (D): H 8.702 8.702 8.591 0.111
RESID 53 (A): N 118.401 118.401 121.751 -3.350
RESID 53 (A): HA 4.012 4.012 3.970 0.042
RESID 53 (A): C 179.448 179.448 179.203 0.245
RESID 53 (A): CA 55.053 55.053 55.291 -0.237
RESID 53 (A): CB 19.364 19.364 18.360 1.004
RESID 53 (A): H 8.478 8.478 8.487 -0.009
RESID 54 (V): N 115.050 115.050 118.861 -3.811
RESID 54 (V): HA 3.542 3.542 3.564 -0.022
RESID 54 (V): C 177.000 177.000 177.185 -0.185
RESID 54 (V): CA 65.220 65.220 66.458 -1.238
RESID 54 (V): CB 32.059 32.059 31.794 0.265
RESID 54 (V): H 6.988 6.988 8.030 -1.042
RESID 55 (D): N 120.834 120.834 118.364 2.470
RESID 55 (D): HA 4.278 4.278 4.280 -0.002
RESID 55 (D): C 178.307 178.307 178.464 -0.157
RESID 55 (D): CA 57.623 57.623 57.798 -0.175
RESID 55 (D): CB 41.777 41.777 40.535 1.242
RESID 55 (D): H 8.157 8.157 7.874 0.283
RESID 56 (K): N 115.672 115.672 119.949 -4.277
RESID 56 (K): HA 3.888 3.888 3.930 -0.042
RESID 56 (K): C 179.372 179.372 178.968 0.404
RESID 56 (K): CA 59.608 59.608 59.852 -0.244
RESID 56 (K): CB 32.378 32.378 32.501 -0.123
RESID 56 (K): H 8.348 8.348 8.076 0.272
RESID 57 (V): N 118.238 118.238 120.813 -2.575
RESID 57 (V): HA 3.729 3.729 3.643 0.086
RESID 57 (V): C 177.541 177.541 178.241 -0.700
RESID 57 (V): CA 65.702 65.702 66.374 -0.672
RESID 57 (V): CB 31.918 31.918 31.019 0.899
RESID 57 (V): H 7.003 7.003 8.717 -1.714
RESID 58 (M): N 115.998 115.998 118.474 -2.476
RESID 58 (M): HA 4.313 4.313 4.042 0.271
RESID 58 (M): C 179.857 179.857 178.576 1.281
RESID 58 (M): CA 56.717 56.717 58.794 -2.077
RESID 58 (M): CB 32.366 32.366 31.446 0.920
RESID 58 (M): H 7.836 7.836 8.512 -0.676
RESID 59 (K): N 119.682 119.682 121.008 -1.326
RESID 59 (K): HA 4.088 4.088 3.969 0.119
RESID 59 (K): CA 59.442 59.442 59.422 0.020
RESID 59 (K): CB 32.504 32.504 32.056 0.448
RESID 59 (K): H 8.619 8.619 8.799 -0.180
RESID 60 (E): N 119.917 119.917 119.864 0.053
RESID 60 (E): HA 3.936 3.936 4.170 -0.234
RESID 60 (E): CA 59.240 59.240 59.378 -0.138
RESID 60 (E): CB 30.089 30.089 29.566 0.523
RESID 60 (E): H 7.721 7.721 8.445 -0.724
RESID 61 (L): N 116.614 116.614 120.277 -3.663
RESID 61 (L): HA 4.023 4.023 4.048 -0.025
RESID 61 (L): C 175.845 175.845 179.369 -3.524
RESID 61 (L): CA 56.515 56.515 58.288 -1.773
RESID 61 (L): CB 41.218 41.218 41.152 0.066
RESID 61 (L): H 7.429 7.429 8.046 -0.617
RESID 62 (D): N 116.147 116.147 119.588 -3.441
RESID 62 (D): HA 4.523 4.523 4.625 -0.102
RESID 62 (D): C 177.790 177.790 179.003 -1.213
RESID 62 (D): CA 55.426 55.426 56.752 -1.326
RESID 62 (D): CB 41.880 41.880 40.614 1.266
RESID 62 (D): H 7.423 7.423 8.431 -1.008
RESID 63 (E): N 119.660 119.660 120.532 -0.872
RESID 63 (E): HA 4.136 4.136 4.096 0.040
RESID 63 (E): CA 57.377 57.377 58.958 -1.581
RESID 63 (E): CB 29.989 29.989 29.681 0.308
RESID 63 (E): H 7.837 7.837 8.327 -0.490
RESID 64 (N): N 118.376 118.376 118.990 -0.614
RESID 64 (N): HA 4.862 4.862 4.731 0.131
RESID 64 (N): C 176.216 176.216 175.530 0.686
RESID 64 (N): CA 52.688 52.688 52.157 0.531
RESID 64 (N): CB 38.185 38.185 37.389 0.796
RESID 64 (N): H 8.012 8.012 8.035 -0.023
RESID 65 (G): N 107.248 107.248 106.999 0.249
RESID 65 (G): C 173.971 173.971 174.862 -0.891
RESID 65 (G): CA 47.136 47.136 44.854 2.282
RESID 65 (G): H 7.989 7.989 7.905 0.084
RESID 66 (D): N 116.989 116.989 120.749 -3.760
RESID 66 (D): HA 4.788 4.788 4.404 0.384
RESID 66 (D): C 177.289 177.289 176.848 0.441
RESID 66 (D): CA 54.166 54.166 56.064 -1.898
RESID 66 (D): CB 40.987 40.987 41.111 -0.124
RESID 66 (D): H 8.233 8.233 7.977 0.256
RESID 67 (G): N 108.642 108.642 106.737 1.905
RESID 67 (G): C 172.757 172.757 172.890 -0.133
RESID 67 (G): CA 45.216 45.216 45.731 -0.515
RESID 67 (G): H 8.274 8.274 7.937 0.337
RESID 68 (E): N 118.614 118.614 119.424 -0.810
RESID 68 (E): HA 4.955 4.955 4.991 -0.036
RESID 68 (E): C 175.881 175.881 175.012 0.869
RESID 68 (E): CA 55.365 55.365 55.448 -0.083
RESID 68 (E): CB 33.488 33.488 33.247 0.241
RESID 68 (E): H 8.404 8.404 7.944 0.460
RESID 69 (V): N 117.572 117.572 120.899 -3.327
RESID 69 (V): HA 4.765 4.765 4.552 0.213
RESID 69 (V): C 174.820 174.820 173.633 1.187
RESID 69 (V): CA 59.951 59.951 60.107 -0.156
RESID 69 (V): CB 34.352 34.352 34.432 -0.080
RESID 69 (V): H 9.167 9.167 9.189 -0.022
RESID 70 (D): N 122.616 122.616 128.162 -5.546
RESID 70 (D): HA 5.214 5.214 5.085 0.129
RESID 70 (D): C 175.822 175.822 176.367 -0.545
RESID 70 (D): CA 51.376 51.376 52.342 -0.966
RESID 70 (D): CB 42.192 42.192 43.933 -1.741
RESID 70 (D): H 8.292 8.292 7.834 0.458
RESID 71 (F): N 119.243 119.243 119.928 -0.685
RESID 71 (F): HA 2.751 2.751 3.691 -0.940
RESID 71 (F): C 176.387 176.387 176.957 -0.570
RESID 71 (F): CA 62.965 62.965 61.915 1.050
RESID 71 (F): CB 39.141 39.141 38.963 0.178
RESID 71 (F): H 8.889 8.889 8.548 0.341
RESID 72 (Q): N 116.655 116.655 116.921 -0.266
RESID 72 (Q): HA 3.708 3.708 3.787 -0.079
RESID 72 (Q): C 177.102 177.102 178.203 -1.101
RESID 72 (Q): CA 59.275 59.275 59.691 -0.416
RESID 72 (Q): CB 28.167 28.167 28.349 -0.181
RESID 72 (Q): H 8.021 8.021 8.372 -0.351
RESID 73 (E): N 119.195 119.195 119.704 -0.509
RESID 73 (E): HA 4.493 4.493 4.047 0.446
RESID 73 (E): CA 55.179 55.179 59.470 -4.291
RESID 73 (E): CB 31.814 31.814 29.005 2.809
RESID 73 (E): H 8.066 8.066 8.130 -0.064
RESID 74 (Y): HA 4.086 4.086 4.144 -0.058
RESID 74 (Y): CA 60.497 60.497 61.116 -0.619
RESID 74 (Y): CB 37.826 37.826 38.633 -0.807
RESID 75 (V): N 120.072 120.072 115.665 4.407
RESID 75 (V): HA 2.983 2.983 2.948 0.035
RESID 75 (V): C 177.295 177.295 177.439 -0.144
RESID 75 (V): CA 65.692 65.692 65.874 -0.181
RESID 75 (V): CB 30.618 30.618 30.924 -0.306
RESID 75 (V): H 8.291 8.291 8.275 0.016
RESID 76 (V): N 121.367 121.367 120.631 0.736
RESID 76 (V): HA 3.520 3.520 3.508 0.012
RESID 76 (V): C 178.847 178.847 177.405 1.442
RESID 76 (V): CA 66.553 66.553 65.809 0.744
RESID 76 (V): CB 31.388 31.388 31.597 -0.209
RESID 76 (V): H 7.571 7.571 7.468 0.103
RESID 77 (L): N 123.054 123.054 121.156 1.898
RESID 77 (L): HA 4.129 4.129 3.961 0.168
RESID 77 (L): C 179.065 179.065 178.292 0.773
RESID 77 (L): CA 58.492 58.492 58.246 0.246
RESID 77 (L): CB 41.296 41.296 41.481 -0.185
RESID 77 (L): H 7.360 7.360 7.982 -0.622
RESID 78 (V): N 119.163 119.163 116.093 3.070
RESID 78 (V): HA 3.273 3.273 3.517 -0.244
RESID 78 (V): C 180.217 180.217 177.849 2.368
RESID 78 (V): CA 67.270 67.270 66.192 1.078
RESID 78 (V): CB 31.181 31.181 30.562 0.619
RESID 78 (V): H 8.192 8.192 7.738 0.454
RESID 79 (A): N 125.884 125.884 123.945 1.939
RESID 79 (A): HA 3.797 3.797 3.789 0.008
RESID 79 (A): C 178.708 178.708 178.820 -0.112
RESID 79 (A): CA 55.891 55.891 55.083 0.808
RESID 79 (A): CB 17.363 17.363 17.940 -0.577
RESID 79 (A): H 9.067 9.067 8.466 0.601
RESID 80 (A): N 121.108 121.108 121.905 -0.797
RESID 80 (A): HA 4.124 4.124 3.888 0.236
RESID 80 (A): C 182.175 182.175 179.513 2.662
RESID 80 (A): CA 55.423 55.423 55.163 0.260
RESID 80 (A): CB 17.669 17.669 18.021 -0.352
RESID 80 (A): H 7.776 7.776 8.671 -0.895
RESID 81 (L): N 118.519 118.519 118.356 0.163
RESID 81 (L): HA 4.118 4.118 3.793 0.325
RESID 81 (L): C 177.959 177.959 179.138 -1.179
RESID 81 (L): CA 57.489 57.489 57.754 -0.265
RESID 81 (L): CB 42.169 42.169 41.399 0.770
RESID 81 (L): H 8.097 8.097 7.965 0.132
RESID 82 (T): N 119.572 119.572 116.271 3.301
RESID 82 (T): HA 3.777 3.777 2.658 1.119
RESID 82 (T): C 176.911 176.911 176.449 0.462
RESID 82 (T): CA 68.058 68.058 65.773 2.285
RESID 82 (T): CB 67.402 67.402 67.747 -0.345
RESID 82 (T): H 8.537 8.537 8.061 0.476
RESID 83 (V): N 123.805 123.805 121.987 1.818
RESID 83 (V): HA 3.730 3.730 3.435 0.295
RESID 83 (V): C 177.787 177.787 176.942 0.845
RESID 83 (V): CA 67.394 67.394 65.139 2.255
RESID 83 (V): CB 31.691 31.691 31.114 0.577
RESID 83 (V): H 8.283 8.283 8.517 -0.234
RESID 84 (A): N 121.134 121.134 122.207 -1.073
RESID 84 (A): HA 4.236 4.236 3.801 0.435
RESID 84 (A): C 180.511 180.511 179.480 1.031
RESID 84 (A): CA 55.175 55.175 55.138 0.037
RESID 84 (A): CB 17.427 17.427 18.189 -0.763
RESID 84 (A): H 7.466 7.466 8.280 -0.814
RESID 85 (M): N 121.755 121.755 117.857 3.898
RESID 85 (M): HA 3.796 3.796 3.894 -0.098
RESID 85 (M): CA 59.656 59.656 58.470 1.186
RESID 85 (M): CB 33.653 33.653 33.014 0.639
RESID 85 (M): H 8.549 8.549 8.115 0.434
RESID 86 (N): N 119.410 119.410 118.217 1.193
RESID 86 (N): HA 4.152 4.152 3.840 0.312
RESID 86 (N): C 176.834 176.834 176.423 0.411
RESID 86 (N): CA 58.062 58.062 56.160 1.902
RESID 86 (N): CB 39.930 39.930 38.306 1.624
RESID 86 (N): H 8.615 8.615 8.513 0.102
RESID 87 (N): N 117.077 117.077 118.307 -1.230
RESID 87 (N): HA 4.446 4.446 3.167 1.279
RESID 87 (N): C 176.906 176.906 176.761 0.145
RESID 87 (N): CA 55.602 55.602 55.742 -0.140
RESID 87 (N): CB 37.576 37.576 37.810 -0.234
RESID 87 (N): H 8.286 8.286 7.903 0.383
RESID 88 (F): N 119.698 119.698 120.775 -1.077
RESID 88 (F): HA 4.478 4.478 4.147 0.331
RESID 88 (F): C 177.057 177.057 177.318 -0.261
RESID 88 (F): CA 59.546 59.546 61.478 -1.932
RESID 88 (F): CB 39.611 39.611 38.735 0.876
RESID 88 (F): H 7.909 7.909 7.179 0.730
RESID 89 (F): N 116.219 116.219 117.865 -1.646
RESID 89 (F): HA 4.210 4.210 4.057 0.153
RESID 89 (F): C 177.637 177.637 177.818 -0.181
RESID 89 (F): CA 58.752 58.752 60.381 -1.629
RESID 89 (F): CB 39.781 39.781 37.763 2.018
RESID 89 (F): H 8.049 8.049 7.535 0.514
RESID 90 (W): N 117.712 117.712 119.651 -1.939
RESID 90 (W): HA 4.528 4.528 4.410 0.118
RESID 90 (W): C 176.741 176.741 178.573 -1.832
RESID 90 (W): CA 58.109 58.109 58.837 -0.728
RESID 90 (W): CB 29.720 29.720 28.474 1.246
RESID 90 (W): H 8.257 8.257 8.386 -0.129
RESID 91 (E): N 120.493 120.493 117.479 3.014
RESID 91 (E): HA 4.428 4.428 4.111 0.317
RESID 91 (E): C 176.393 176.393 176.584 -0.191
RESID 91 (E): CA 57.193 57.193 58.169 -0.976
RESID 91 (E): CB 29.850 29.850 29.833 0.017
RESID 91 (E): H 7.988 7.988 8.963 -0.975
RESID 92 (N): N 119.006 119.006 120.023 -1.017
RESID 92 (N): HA 4.787 4.787 3.914 0.873
RESID 92 (N): C 174.284 174.284 173.928 0.356
RESID 92 (N): CA 53.198 53.198 54.385 -1.187
RESID 92 (N): CB 39.233 39.233 38.014 1.219
RESID 92 (N): H 8.203 8.203 8.150 0.053
N HA C CA CB H
RESID 3 (E): 2.672 0.036 0.220 0.071 0.469 0.397
RESID 4 (L): 0.860 -0.094 -0.965 -0.485 1.268 0.551
RESID 5 (E): 0.068 -0.225 -0.396 -0.062 0.902 -0.485
RESID 6 (T): -3.121 0.019 0.282 -0.355 0.380 -0.381
RESID 7 (A): 0.479 0.030 -0.193 0.671 -0.129 -0.773
RESID 8 (M): 0.628 -0.583 -0.969 3.447 3.698 -0.499
RESID 9 (E): -2.439 -0.178 -0.121 0.370 0.396 -0.337
RESID 10 (T): 0.167 -0.040 -1.266 0.949 -0.327 -0.001
RESID 11 (L): -2.711 -0.393 -0.664 0.874 0.035 0.091
RESID 12 (I): -0.370 0.578 -0.425 1.562 2.878 -0.925
RESID 13 (N): 1.982 -0.064 0.558 -0.541 -0.204 0.513
RESID 14 (V): 0.224 0.150 0.133 -0.319 -0.021 1.154
RESID 15 (F): -3.087 -0.437 0.028 0.374 -0.024 -1.726
RESID 16 (H): -4.332 0.127 -0.740 -1.943 -1.302 -1.008
RESID 17 (A): 0.864 0.154 ----- -0.924 -0.193 -0.010
RESID 18 (H): -4.315 0.108 ----- -2.049 1.717 -1.055
RESID 19 (S): ----- -0.266 ----- -2.434 -0.115 -----
RESID 20 (G): -1.798 ----- ----- -0.704 ----- -0.217
RESID 21 (K): ----- -0.104 ----- -0.199 -0.084 -----
RESID 22 (E): ----- -0.134 ----- 0.993 0.041 -----
RESID 23 (G): 3.798 ----- ----- 2.346 ----- 0.378
RESID 24 (D): 3.183 -0.113 ----- 0.796 -0.794 0.349
RESID 25 (K): ----- 0.325 ----- -1.346 0.374 -----
RESID 26 (Y): 6.320 -0.013 ----- 0.196 -0.575 0.259
RESID 27 (K): ----- 0.380 0.819 -0.945 0.075 -----
RESID 28 (L): -1.319 0.141 4.114 0.133 0.727 -0.349
RESID 29 (S): -1.720 0.326 0.409 0.051 -0.243 0.051
RESID 30 (K): 2.028 -0.349 0.015 3.806 0.826 -0.153
RESID 31 (K): -1.906 -0.063 0.638 -0.956 0.468 0.640
RESID 32 (E): 0.192 -0.062 ----- 0.343 -0.980 -0.113
RESID 33 (L): 1.181 0.141 -0.976 -0.998 -0.950 0.277
RESID 34 (K): 1.689 -0.317 -1.248 0.546 -0.285 1.046
RESID 35 (E): -3.423 -0.300 -0.462 0.234 -0.633 0.155
RESID 36 (L): -0.243 0.100 0.447 0.281 0.655 -0.530
RESID 37 (L): -0.649 -0.272 ----- -0.189 0.262 -0.374
RESID 38 (Q): -2.203 -0.283 -0.313 0.119 0.121 -0.079
RESID 39 (T): -5.268 0.058 0.086 -1.495 0.628 -0.843
RESID 40 (E): -0.612 -0.045 0.202 0.592 0.619 0.082
RESID 41 (L): -3.206 0.373 0.102 -0.864 0.502 -0.020
RESID 42 (S): -2.991 -0.260 -0.245 -0.381 -0.192 -1.063
RESID 43 (G): 0.175 ----- 0.525 0.028 ----- -0.070
RESID 44 (F): 2.806 -0.329 -1.621 0.006 0.506 0.563
RESID 45 (L): -4.285 -0.545 1.956 -0.505 -1.156 -0.360
RESID 46 (D): -0.941 -0.030 -1.139 -0.512 0.258 -0.832
RESID 47 (A): -2.610 0.080 0.757 -1.287 -0.026 -0.530
RESID 48 (Q): 0.057 -0.216 -0.702 -0.645 1.454 -0.272
RESID 49 (K): -2.826 -0.114 -0.295 -1.311 -0.346 -0.331
RESID 50 (D): 2.117 -0.110 -0.769 0.835 -0.448 0.223
RESID 51 (V): 0.548 0.116 0.408 -0.818 0.423 0.277
RESID 52 (D): 8.450 0.137 ----- 1.073 1.024 0.111
RESID 53 (A): -3.350 0.042 0.245 -0.237 1.004 -0.009
RESID 54 (V): -3.811 -0.022 -0.185 -1.238 0.265 -1.042
RESID 55 (D): 2.470 -0.002 -0.157 -0.175 1.242 0.283
RESID 56 (K): -4.277 -0.042 0.404 -0.244 -0.123 0.272
RESID 57 (V): -2.575 0.086 -0.700 -0.672 0.899 -1.714
RESID 58 (M): -2.476 0.271 1.281 -2.077 0.920 -0.676
RESID 59 (K): -1.326 0.119 ----- 0.020 0.448 -0.180
RESID 60 (E): 0.053 -0.234 ----- -0.138 0.523 -0.724
RESID 61 (L): -3.663 -0.025 -3.524 -1.773 0.066 -0.617
RESID 62 (D): -3.441 -0.102 -1.213 -1.326 1.266 -1.008
RESID 63 (E): -0.872 0.040 ----- -1.581 0.308 -0.490
RESID 64 (N): -0.614 0.131 0.686 0.531 0.796 -0.023
RESID 65 (G): 0.249 ----- -0.891 2.282 ----- 0.084
RESID 66 (D): -3.760 0.384 0.441 -1.898 -0.124 0.256
RESID 67 (G): 1.905 ----- -0.133 -0.515 ----- 0.337
RESID 68 (E): -0.810 -0.036 0.869 -0.083 0.241 0.460
RESID 69 (V): -3.327 0.213 1.187 -0.156 -0.080 -0.022
RESID 70 (D): -5.546 0.129 -0.545 -0.966 -1.741 0.458
RESID 71 (F): -0.685 -0.940 -0.570 1.050 0.178 0.341
RESID 72 (Q): -0.266 -0.079 -1.101 -0.416 -0.181 -0.351
RESID 73 (E): -0.509 0.446 ----- -4.291 2.809 -0.064
RESID 74 (Y): ----- -0.058 ----- -0.619 -0.807 -----
RESID 75 (V): 4.407 0.035 -0.144 -0.181 -0.306 0.016
RESID 76 (V): 0.736 0.012 1.442 0.744 -0.209 0.103
RESID 77 (L): 1.898 0.168 0.773 0.246 -0.185 -0.622
RESID 78 (V): 3.070 -0.244 2.368 1.078 0.619 0.454
RESID 79 (A): 1.939 0.008 -0.112 0.808 -0.577 0.601
RESID 80 (A): -0.797 0.236 2.662 0.260 -0.352 -0.895
RESID 81 (L): 0.163 0.325 -1.179 -0.265 0.770 0.132
RESID 82 (T): 3.301 1.119 0.462 2.285 -0.345 0.476
RESID 83 (V): 1.818 0.295 0.845 2.255 0.577 -0.234
RESID 84 (A): -1.073 0.435 1.031 0.037 -0.763 -0.814
RESID 85 (M): 3.898 -0.098 ----- 1.186 0.639 0.434
RESID 86 (N): 1.193 0.312 0.411 1.902 1.624 0.102
RESID 87 (N): -1.230 1.279 0.145 -0.140 -0.234 0.383
RESID 88 (F): -1.077 0.331 -0.261 -1.932 0.876 0.730
RESID 89 (F): -1.646 0.153 -0.181 -1.629 2.018 0.514
RESID 90 (W): -1.939 0.118 -1.832 -0.728 1.246 -0.129
RESID 91 (E): 3.014 0.317 -0.191 -0.976 0.017 -0.975
RESID 92 (N): -1.017 0.873 0.356 -1.187 1.219 0.053
DATA CS_STAT_INFO N RMS: 2.641 ppm Count: 85 Average Difference: 0.406 +/- 2.626 ppm
DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 96 Average Difference: -0.044 +/- 0.311 ppm
DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 72 Average Difference: -0.003 +/- 1.071 ppm
DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 91 Average Difference: 0.142 +/- 1.247 ppm
DATA CS_STAT_INFO CB RMS: 0.932 ppm Count: 86 Average Difference: -0.315 +/- 0.883 ppm
DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 85 Average Difference: 0.125 +/- 0.565 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 116.692 0.562
RESID 2 (S): HA 4.737 4.737 4.493 0.244
RESID 2 (S): C 175.320 175.320 175.455 -0.135
RESID 2 (S): CA 57.476 57.476 57.739 -0.263
RESID 2 (S): CB 64.594 64.594 64.302 0.292
RESID 2 (S): H 8.686 8.686 8.734 -0.048
RESID 3 (E): N 124.640 124.640 123.446 1.194
RESID 3 (E): HA 4.108 4.108 4.060 0.048
RESID 3 (E): C 178.972 178.972 178.525 0.447
RESID 3 (E): CA 60.375 60.375 60.368 0.007
RESID 3 (E): CB 29.744 29.744 29.285 0.459
RESID 3 (E): H 9.242 9.242 8.991 0.251
RESID 4 (L): N 119.682 119.682 120.701 -1.019
RESID 4 (L): HA 3.952 3.952 4.175 -0.223
RESID 4 (L): C 178.027 178.027 179.075 -1.048
RESID 4 (L): CA 58.179 58.179 58.432 -0.253
RESID 4 (L): CB 42.308 42.308 40.656 1.652
RESID 4 (L): H 8.952 8.952 8.284 0.667
RESID 5 (E): N 118.542 118.542 118.878 -0.336
RESID 5 (E): HA 3.792 3.792 4.071 -0.279
RESID 5 (E): C 178.389 178.389 179.130 -0.741
RESID 5 (E): CA 60.051 60.051 60.105 -0.054
RESID 5 (E): CB 29.983 29.983 29.461 0.522
RESID 5 (E): H 7.968 7.968 8.634 -0.666
RESID 6 (T): N 114.278 114.278 117.432 -3.154
RESID 6 (T): HA 4.015 4.015 4.009 0.006
RESID 6 (T): C 176.990 176.990 176.938 0.052
RESID 6 (T): CA 66.450 66.450 67.129 -0.679
RESID 6 (T): CB 68.637 68.637 68.629 0.008
RESID 6 (T): H 8.177 8.177 8.716 -0.539
RESID 7 (A): N 126.659 126.659 125.916 0.743
RESID 7 (A): HA 4.163 4.163 4.146 0.017
RESID 7 (A): C 179.338 179.338 179.428 -0.090
RESID 7 (A): CA 55.815 55.815 55.130 0.685
RESID 7 (A): CB 18.184 18.184 18.344 -0.160
RESID 7 (A): H 8.166 8.166 8.900 -0.734
RESID 8 (M): N 117.727 117.727 117.529 0.198
RESID 8 (M): HA 3.731 3.731 4.258 -0.527
RESID 8 (M): C 178.071 178.071 179.011 -0.940
RESID 8 (M): CA 60.447 60.447 57.176 3.271
RESID 8 (M): CB 34.928 34.928 31.361 3.567
RESID 8 (M): H 8.090 8.090 8.507 -0.417
RESID 9 (E): N 117.303 117.303 120.019 -2.716
RESID 9 (E): HA 3.907 3.907 3.908 -0.001
RESID 9 (E): C 179.261 179.261 179.231 0.030
RESID 9 (E): CA 60.030 60.030 59.998 0.032
RESID 9 (E): CB 29.499 29.499 29.454 0.045
RESID 9 (E): H 8.603 8.603 8.985 -0.382
RESID 10 (T): N 117.583 117.583 117.648 -0.065
RESID 10 (T): HA 4.088 4.088 4.073 0.015
RESID 10 (T): C 175.758 175.758 176.952 -1.194
RESID 10 (T): CA 67.439 67.439 67.274 0.165
RESID 10 (T): CB 68.014 68.014 68.607 -0.593
RESID 10 (T): H 8.483 8.483 8.475 0.008
RESID 11 (L): N 119.623 119.623 122.269 -2.646
RESID 11 (L): HA 3.970 3.970 4.368 -0.398
RESID 11 (L): C 178.935 178.935 179.728 -0.793
RESID 11 (L): CA 59.175 59.175 58.347 0.827
RESID 11 (L): CB 41.861 41.861 41.837 0.024
RESID 11 (L): H 8.013 8.013 8.262 -0.249
RESID 12 (I): N 119.751 119.751 120.474 -0.723
RESID 12 (I): HA 3.993 3.993 3.448 0.545
RESID 12 (I): C 177.717 177.717 178.228 -0.511
RESID 12 (I): CA 65.748 65.748 64.092 1.656
RESID 12 (I): CB 39.266 39.266 36.344 2.922
RESID 12 (I): H 7.708 7.708 8.713 -1.005
RESID 13 (N): N 121.260 121.260 119.467 1.793
RESID 13 (N): HA 4.567 4.567 4.589 -0.022
RESID 13 (N): C 178.941 178.941 178.395 0.546
RESID 13 (N): CA 56.339 56.339 56.799 -0.460
RESID 13 (N): CB 38.094 38.094 38.221 -0.127
RESID 13 (N): H 9.125 9.125 8.957 0.168
RESID 14 (V): N 120.868 120.868 120.734 0.134
RESID 14 (V): HA 3.867 3.867 3.708 0.159
RESID 14 (V): C 177.827 177.827 177.796 0.031
RESID 14 (V): CA 66.715 66.715 66.896 -0.181
RESID 14 (V): CB 31.902 31.902 32.051 -0.149
RESID 14 (V): H 8.965 8.965 8.053 0.912
RESID 15 (F): N 117.672 117.672 121.192 -3.520
RESID 15 (F): HA 3.446 3.446 3.860 -0.414
RESID 15 (F): C 177.713 177.713 177.709 0.004
RESID 15 (F): CA 62.441 62.441 62.077 0.364
RESID 15 (F): CB 39.181 39.181 39.112 0.069
RESID 15 (F): H 6.968 6.968 8.952 -1.984
RESID 16 (H): N 115.122 115.122 119.549 -4.427
RESID 16 (H): HA 4.369 4.369 4.276 0.093
RESID 16 (H): C 176.987 176.987 177.712 -0.725
RESID 16 (H): CA 58.413 58.413 60.307 -1.894
RESID 16 (H): CB 28.260 28.260 29.543 -1.283
RESID 16 (H): H 8.020 8.020 9.185 -1.165
RESID 17 (A): N 122.533 122.533 121.922 0.611
RESID 17 (A): HA 4.117 4.117 3.928 0.189
RESID 17 (A): CA 54.064 54.064 55.244 -1.180
RESID 17 (A): CB 17.908 17.908 17.951 -0.043
RESID 17 (A): H 8.282 8.282 8.364 -0.082
RESID 18 (H): N 113.127 113.127 117.533 -4.406
RESID 18 (H): HA 4.408 4.408 4.323 0.085
RESID 18 (H): CA 57.248 57.248 59.145 -1.897
RESID 18 (H): CB 31.262 31.262 29.447 1.815
RESID 18 (H): H 7.124 7.124 8.235 -1.111
RESID 19 (S): HA 3.963 3.963 4.204 -0.241
RESID 19 (S): CA 59.969 59.969 62.191 -2.222
RESID 19 (S): CB 62.416 62.416 62.601 -0.185
RESID 20 (G): N 107.243 107.243 108.730 -1.487
RESID 20 (G): CA 46.114 46.114 47.066 -0.952
RESID 20 (G): H 7.915 7.915 8.665 -0.750
RESID 21 (K): HA 3.957 3.957 4.093 -0.136
RESID 21 (K): CA 58.045 58.045 58.238 -0.193
RESID 21 (K): CB 31.937 31.937 31.690 0.247
RESID 22 (E): HA 4.042 4.042 4.122 -0.080
RESID 22 (E): CA 58.755 58.755 58.502 0.253
RESID 22 (E): CB 30.184 30.184 30.527 -0.344
RESID 23 (G): N 111.113 111.113 105.280 5.833
RESID 23 (G): CA 46.790 46.790 44.457 2.333
RESID 23 (G): H 8.435 8.435 7.848 0.587
RESID 24 (D): N 123.994 123.994 120.872 3.122
RESID 24 (D): HA 4.496 4.496 4.706 -0.210
RESID 24 (D): CA 54.286 54.286 53.133 1.153
RESID 24 (D): CB 42.002 42.002 42.435 -0.434
RESID 24 (D): H 8.501 8.501 8.062 0.439
RESID 25 (K): HA 4.442 4.442 4.091 0.351
RESID 25 (K): CA 56.523 56.523 57.903 -1.380
RESID 25 (K): CB 33.271 33.271 32.581 0.690
RESID 26 (Y): N 119.967 119.967 113.567 6.400
RESID 26 (Y): HA 4.792 4.792 4.778 0.014
RESID 26 (Y): CA 57.019 57.019 56.677 0.342
RESID 26 (Y): CB 38.431 38.431 38.919 -0.488
RESID 26 (Y): H 8.712 8.712 8.327 0.385
RESID 27 (K): HA 5.299 5.299 4.937 0.362
RESID 27 (K): C 174.308 174.308 173.340 0.968
RESID 27 (K): CA 54.365 54.365 55.256 -0.891
RESID 27 (K): CB 37.394 37.394 37.400 -0.006
RESID 28 (L): N 121.194 121.194 122.763 -1.569
RESID 28 (L): HA 4.720 4.720 4.840 -0.120
RESID 28 (L): C 178.895 178.895 174.779 4.116
RESID 28 (L): CA 52.968 52.968 53.125 -0.157
RESID 28 (L): CB 46.211 46.211 45.256 0.955
RESID 28 (L): H 8.632 8.632 8.644 -0.012
RESID 29 (S): N 119.705 119.705 122.122 -2.417
RESID 29 (S): HA 4.987 4.987 4.901 0.086
RESID 29 (S): C 175.742 175.742 175.020 0.722
RESID 29 (S): CA 57.873 57.873 56.858 1.015
RESID 29 (S): CB 64.531 64.531 65.210 -0.679
RESID 29 (S): H 8.901 8.901 10.082 -1.181
RESID 30 (K): N 124.208 124.208 121.081 3.127
RESID 30 (K): HA 3.814 3.814 4.273 -0.459
RESID 30 (K): C 178.469 178.469 178.650 -0.181
RESID 30 (K): CA 61.433 61.433 57.022 4.411
RESID 30 (K): CB 32.269 32.269 31.548 0.721
RESID 30 (K): H 8.836 8.836 8.903 -0.067
RESID 31 (K): N 119.570 119.570 121.202 -1.632
RESID 31 (K): HA 4.046 4.046 4.076 -0.030
RESID 31 (K): C 179.409 179.409 178.354 1.055
RESID 31 (K): CA 59.223 59.223 59.317 -0.094
RESID 31 (K): CB 32.386 32.386 32.266 0.120
RESID 31 (K): H 8.597 8.597 7.758 0.839
RESID 32 (E): N 119.551 119.551 117.579 1.972
RESID 32 (E): HA 4.046 4.046 4.407 -0.361
RESID 32 (E): CA 58.998 58.998 57.512 1.486
RESID 32 (E): CB 28.470 28.470 30.695 -2.225
RESID 32 (E): H 7.442 7.442 8.615 -1.173
RESID 33 (L): N 121.725 121.725 121.545 0.180
RESID 33 (L): HA 4.068 4.068 3.911 0.157
RESID 33 (L): C 177.279 177.279 178.193 -0.914
RESID 33 (L): CA 57.396 57.396 58.541 -1.145
RESID 33 (L): CB 40.585 40.585 41.586 -1.001
RESID 33 (L): H 8.579 8.579 8.240 0.339
RESID 34 (K): N 120.543 120.543 117.578 2.965
RESID 34 (K): HA 3.636 3.636 3.962 -0.326
RESID 34 (K): C 177.868 177.868 178.930 -1.062
RESID 34 (K): CA 60.704 60.704 60.049 0.655
RESID 34 (K): CB 31.870 31.870 32.222 -0.352
RESID 34 (K): H 8.618 8.618 7.442 1.176
RESID 35 (E): N 117.340 117.340 118.961 -1.621
RESID 35 (E): HA 4.007 4.007 4.112 -0.105
RESID 35 (E): C 179.008 179.008 179.144 -0.136
RESID 35 (E): CA 59.366 59.366 58.712 0.654
RESID 35 (E): CB 29.195 29.195 29.183 0.012
RESID 35 (E): H 7.713 7.713 7.866 -0.153
RESID 36 (L): N 122.745 122.745 123.579 -0.834
RESID 36 (L): HA 4.013 4.013 3.956 0.057
RESID 36 (L): C 178.646 178.646 178.164 0.482
RESID 36 (L): CA 58.376 58.376 58.148 0.228
RESID 36 (L): CB 41.888 41.888 41.177 0.711
RESID 36 (L): H 8.150 8.150 8.780 -0.630
RESID 37 (L): N 118.881 118.881 119.404 -0.523
RESID 37 (L): HA 3.748 3.748 4.039 -0.291
RESID 37 (L): CA 58.361 58.361 58.573 -0.212
RESID 37 (L): CB 41.413 41.413 41.125 0.288
RESID 37 (L): H 8.495 8.495 8.883 -0.388
RESID 38 (Q): N 115.311 115.311 116.890 -1.579
RESID 38 (Q): HA 3.789 3.789 4.050 -0.261
RESID 38 (Q): C 177.826 177.826 178.176 -0.350
RESID 38 (Q): CA 58.860 58.860 58.631 0.229
RESID 38 (Q): CB 28.321 28.321 28.105 0.216
RESID 38 (Q): H 8.348 8.348 7.677 0.671
RESID 39 (T): N 112.151 112.151 116.290 -4.139
RESID 39 (T): HA 4.186 4.186 4.097 0.089
RESID 39 (T): C 177.166 177.166 177.600 -0.434
RESID 39 (T): CA 65.284 65.284 66.460 -1.176
RESID 39 (T): CB 69.179 69.179 68.793 0.385
RESID 39 (T): H 7.872 7.872 8.122 -0.250
RESID 40 (E): N 119.602 119.602 120.738 -1.136
RESID 40 (E): HA 4.366 4.366 4.298 0.068
RESID 40 (E): C 178.228 178.228 178.164 0.064
RESID 40 (E): CA 58.623 58.623 57.936 0.687
RESID 40 (E): CB 30.934 30.934 29.840 1.093
RESID 40 (E): H 8.713 8.713 8.707 0.006
RESID 41 (L): N 118.018 118.018 120.772 -2.754
RESID 41 (L): HA 5.132 5.132 4.671 0.461
RESID 41 (L): C 176.993 176.993 177.098 -0.105
RESID 41 (L): CA 52.819 52.819 53.907 -1.088
RESID 41 (L): CB 41.962 41.962 40.203 1.759
RESID 41 (L): H 8.243 8.243 7.922 0.321
RESID 42 (S): N 114.483 114.483 117.008 -2.525
RESID 42 (S): HA 3.950 3.950 4.145 -0.195
RESID 42 (S): C 176.651 176.651 177.086 -0.435
RESID 42 (S): CA 62.225 62.225 62.204 0.021
RESID 42 (S): CB 62.675 62.675 62.482 0.193
RESID 42 (S): H 7.019 7.019 7.493 -0.474
RESID 43 (G): N 109.381 109.381 108.762 0.619
RESID 43 (G): C 176.476 176.476 175.749 0.727
RESID 43 (G): CA 47.019 47.019 46.820 0.199
RESID 43 (G): H 8.666 8.666 8.923 -0.257
RESID 44 (F): N 124.390 124.390 121.870 2.520
RESID 44 (F): HA 4.327 4.327 4.747 -0.420
RESID 44 (F): C 176.516 176.516 178.120 -1.604
RESID 44 (F): CA 60.094 60.094 60.249 -0.155
RESID 44 (F): CB 39.224 39.224 38.861 0.363
RESID 44 (F): H 8.226 8.226 7.728 0.498
RESID 45 (L): N 117.156 117.156 120.151 -2.995
RESID 45 (L): HA 3.418 3.418 4.029 -0.611
RESID 45 (L): C 179.673 179.673 179.119 0.554
RESID 45 (L): CA 57.522 57.522 58.091 -0.569
RESID 45 (L): CB 40.614 40.614 41.691 -1.077
RESID 45 (L): H 8.627 8.627 9.028 -0.401
RESID 46 (D): N 117.663 117.663 120.236 -2.573
RESID 46 (D): HA 4.345 4.345 4.388 -0.043
RESID 46 (D): C 177.844 177.844 178.601 -0.757
RESID 46 (D): CA 56.784 56.784 57.238 -0.454
RESID 46 (D): CB 41.130 41.130 40.963 0.167
RESID 46 (D): H 7.933 7.933 8.705 -0.772
RESID 47 (A): N 119.795 119.795 119.810 -0.015
RESID 47 (A): HA 4.203 4.203 4.216 -0.013
RESID 47 (A): C 179.300 179.300 178.450 0.850
RESID 47 (A): CA 53.362 53.362 53.944 -0.582
RESID 47 (A): CB 19.011 19.011 18.713 0.298
RESID 47 (A): H 7.380 7.380 8.072 -0.692
RESID 48 (Q): N 115.955 115.955 115.080 0.875
RESID 48 (Q): HA 4.270 4.270 4.585 -0.315
RESID 48 (Q): C 175.355 175.355 177.260 -1.905
RESID 48 (Q): CA 54.026 54.026 55.256 -1.230
RESID 48 (Q): CB 28.560 28.560 29.000 -0.441
RESID 48 (Q): H 7.369 7.369 7.795 -0.426
RESID 49 (K): N 119.402 119.402 120.019 -0.617
RESID 49 (K): HA 4.016 4.016 4.043 -0.027
RESID 49 (K): C 176.255 176.255 177.188 -0.933
RESID 49 (K): CA 58.184 58.184 59.587 -1.403
RESID 49 (K): CB 32.103 32.103 32.274 -0.171
RESID 49 (K): H 7.152 7.152 7.353 -0.201
RESID 50 (D): N 117.172 117.172 114.888 2.284
RESID 50 (D): HA 4.595 4.595 4.552 0.043
RESID 50 (D): C 175.916 175.916 176.023 -0.107
RESID 50 (D): CA 54.217 54.217 53.806 0.410
RESID 50 (D): CB 40.309 40.309 40.221 0.088
RESID 50 (D): H 8.338 8.338 8.387 -0.049
RESID 51 (V): N 121.648 121.648 121.029 0.619
RESID 51 (V): HA 3.997 3.997 4.268 -0.271
RESID 51 (V): C 177.128 177.128 175.204 1.924
RESID 51 (V): CA 62.404 62.404 61.203 1.201
RESID 51 (V): CB 31.921 31.921 34.378 -2.457
RESID 51 (V): H 7.604 7.604 7.694 -0.090
RESID 52 (D): N 129.202 129.202 127.636 1.566
RESID 52 (D): HA 4.273 4.273 4.347 -0.074
RESID 52 (D): CA 58.183 58.183 57.117 1.066
RESID 52 (D): CB 40.935 40.935 41.004 -0.069
RESID 52 (D): H 8.702 8.702 9.017 -0.315
RESID 53 (A): N 118.401 118.401 121.765 -3.364
RESID 53 (A): HA 4.012 4.012 4.086 -0.074
RESID 53 (A): C 179.448 179.448 179.366 0.082
RESID 53 (A): CA 55.053 55.053 54.912 0.141
RESID 53 (A): CB 19.364 19.364 18.240 1.124
RESID 53 (A): H 8.478 8.478 8.306 0.172
RESID 54 (V): N 115.050 115.050 117.851 -2.801
RESID 54 (V): HA 3.542 3.542 3.612 -0.070
RESID 54 (V): C 177.000 177.000 176.944 0.056
RESID 54 (V): CA 65.220 65.220 66.513 -1.292
RESID 54 (V): CB 32.059 32.059 31.730 0.329
RESID 54 (V): H 6.988 6.988 7.901 -0.913
RESID 55 (D): N 120.834 120.834 119.647 1.187
RESID 55 (D): HA 4.278 4.278 4.313 -0.035
RESID 55 (D): C 178.307 178.307 178.397 -0.090
RESID 55 (D): CA 57.623 57.623 57.793 -0.170
RESID 55 (D): CB 41.777 41.777 40.636 1.141
RESID 55 (D): H 8.157 8.157 7.972 0.185
RESID 56 (K): N 115.672 115.672 119.991 -4.319
RESID 56 (K): HA 3.888 3.888 4.086 -0.198
RESID 56 (K): C 179.372 179.372 179.192 0.180
RESID 56 (K): CA 59.608 59.608 59.331 0.277
RESID 56 (K): CB 32.378 32.378 32.397 -0.019
RESID 56 (K): H 8.348 8.348 7.486 0.862
RESID 57 (V): N 118.238 118.238 121.426 -3.188
RESID 57 (V): HA 3.729 3.729 3.525 0.204
RESID 57 (V): C 177.541 177.541 178.128 -0.587
RESID 57 (V): CA 65.702 65.702 67.117 -1.415
RESID 57 (V): CB 31.918 31.918 31.648 0.270
RESID 57 (V): H 7.003 7.003 8.846 -1.843
RESID 58 (M): N 115.998 115.998 118.292 -2.294
RESID 58 (M): HA 4.313 4.313 4.112 0.201
RESID 58 (M): C 179.857 179.857 178.681 1.176
RESID 58 (M): CA 56.717 56.717 58.585 -1.868
RESID 58 (M): CB 32.366 32.366 31.688 0.678
RESID 58 (M): H 7.836 7.836 8.784 -0.948
RESID 59 (K): N 119.682 119.682 120.506 -0.824
RESID 59 (K): HA 4.088 4.088 4.032 0.056
RESID 59 (K): CA 59.442 59.442 59.220 0.222
RESID 59 (K): CB 32.504 32.504 31.985 0.519
RESID 59 (K): H 8.619 8.619 8.773 -0.154
RESID 60 (E): N 119.917 119.917 120.584 -0.667
RESID 60 (E): HA 3.936 3.936 4.089 -0.153
RESID 60 (E): CA 59.240 59.240 59.390 -0.150
RESID 60 (E): CB 30.089 30.089 29.153 0.936
RESID 60 (E): H 7.721 7.721 8.748 -1.027
RESID 61 (L): N 116.614 116.614 118.976 -2.362
RESID 61 (L): HA 4.023 4.023 4.072 -0.049
RESID 61 (L): C 175.845 175.845 179.015 -3.170
RESID 61 (L): CA 56.515 56.515 58.597 -2.082
RESID 61 (L): CB 41.218 41.218 40.974 0.244
RESID 61 (L): H 7.429 7.429 8.258 -0.829
RESID 62 (D): N 116.147 116.147 120.180 -4.033
RESID 62 (D): HA 4.523 4.523 4.339 0.184
RESID 62 (D): C 177.790 177.790 178.721 -0.931
RESID 62 (D): CA 55.426 55.426 57.561 -2.135
RESID 62 (D): CB 41.880 41.880 40.828 1.052
RESID 62 (D): H 7.423 7.423 8.611 -1.188
RESID 63 (E): N 119.660 119.660 119.409 0.251
RESID 63 (E): HA 4.136 4.136 3.969 0.167
RESID 63 (E): CA 57.377 57.377 59.301 -1.924
RESID 63 (E): CB 29.989 29.989 29.228 0.761
RESID 63 (E): H 7.837 7.837 8.824 -0.987
RESID 64 (N): N 118.376 118.376 118.001 0.375
RESID 64 (N): HA 4.862 4.862 4.549 0.313
RESID 64 (N): C 176.216 176.216 177.775 -1.559
RESID 64 (N): CA 52.688 52.688 54.710 -2.022
RESID 64 (N): CB 38.185 38.185 38.675 -0.490
RESID 64 (N): H 8.012 8.012 8.299 -0.287
RESID 65 (G): N 107.248 107.248 108.193 -0.945
RESID 65 (G): C 173.971 173.971 174.602 -0.631
RESID 65 (G): CA 47.136 47.136 45.003 2.133
RESID 65 (G): H 7.989 7.989 8.669 -0.680
RESID 66 (D): N 116.989 116.989 121.894 -4.905
RESID 66 (D): HA 4.788 4.788 4.434 0.354
RESID 66 (D): C 177.289 177.289 177.085 0.204
RESID 66 (D): CA 54.166 54.166 56.709 -2.543
RESID 66 (D): CB 40.987 40.987 41.076 -0.089
RESID 66 (D): H 8.233 8.233 8.533 -0.300
RESID 67 (G): N 108.642 108.642 106.741 1.901
RESID 67 (G): C 172.757 172.757 173.360 -0.603
RESID 67 (G): CA 45.216 45.216 45.669 -0.453
RESID 67 (G): H 8.274 8.274 7.842 0.432
RESID 68 (E): N 118.614 118.614 117.569 1.045
RESID 68 (E): HA 4.955 4.955 4.666 0.289
RESID 68 (E): C 175.881 175.881 174.486 1.395
RESID 68 (E): CA 55.365 55.365 55.316 0.049
RESID 68 (E): CB 33.488 33.488 32.578 0.910
RESID 68 (E): H 8.404 8.404 7.891 0.513
RESID 69 (V): N 117.572 117.572 121.348 -3.776
RESID 69 (V): HA 4.765 4.765 5.107 -0.342
RESID 69 (V): C 174.820 174.820 173.894 0.926
RESID 69 (V): CA 59.951 59.951 59.574 0.377
RESID 69 (V): CB 34.352 34.352 34.920 -0.569
RESID 69 (V): H 9.167 9.167 9.219 -0.052
RESID 70 (D): N 122.616 122.616 128.324 -5.708
RESID 70 (D): HA 5.214 5.214 5.107 0.107
RESID 70 (D): C 175.822 175.822 176.341 -0.519
RESID 70 (D): CA 51.376 51.376 52.507 -1.131
RESID 70 (D): CB 42.192 42.192 43.561 -1.369
RESID 70 (D): H 8.292 8.292 9.004 -0.712
RESID 71 (F): N 119.243 119.243 119.572 -0.329
RESID 71 (F): HA 2.751 2.751 3.663 -0.912
RESID 71 (F): C 176.387 176.387 177.018 -0.631
RESID 71 (F): CA 62.965 62.965 61.620 1.345
RESID 71 (F): CB 39.141 39.141 39.047 0.094
RESID 71 (F): H 8.889 8.889 8.774 0.115
RESID 72 (Q): N 116.655 116.655 117.402 -0.747
RESID 72 (Q): HA 3.708 3.708 3.731 -0.023
RESID 72 (Q): C 177.102 177.102 178.391 -1.289
RESID 72 (Q): CA 59.275 59.275 59.213 0.062
RESID 72 (Q): CB 28.167 28.167 28.550 -0.383
RESID 72 (Q): H 8.021 8.021 9.105 -1.084
RESID 73 (E): N 119.195 119.195 120.217 -1.022
RESID 73 (E): HA 4.493 4.493 3.985 0.508
RESID 73 (E): CA 55.179 55.179 59.233 -4.053
RESID 73 (E): CB 31.814 31.814 29.675 2.139
RESID 73 (E): H 8.066 8.066 8.858 -0.792
RESID 74 (Y): HA 4.086 4.086 4.118 -0.032
RESID 74 (Y): CA 60.497 60.497 61.141 -0.644
RESID 74 (Y): CB 37.826 37.826 38.521 -0.695
RESID 75 (V): N 120.072 120.072 117.487 2.585
RESID 75 (V): HA 2.983 2.983 3.020 -0.037
RESID 75 (V): C 177.295 177.295 177.060 0.235
RESID 75 (V): CA 65.692 65.692 66.627 -0.935
RESID 75 (V): CB 30.618 30.618 30.882 -0.264
RESID 75 (V): H 8.291 8.291 8.201 0.090
RESID 76 (V): N 121.367 121.367 119.959 1.408
RESID 76 (V): HA 3.520 3.520 3.527 -0.007
RESID 76 (V): C 178.847 178.847 177.270 1.577
RESID 76 (V): CA 66.553 66.553 65.943 0.610
RESID 76 (V): CB 31.388 31.388 31.582 -0.194
RESID 76 (V): H 7.571 7.571 7.507 0.064
RESID 77 (L): N 123.054 123.054 121.340 1.714
RESID 77 (L): HA 4.129 4.129 3.963 0.166
RESID 77 (L): C 179.065 179.065 177.996 1.069
RESID 77 (L): CA 58.492 58.492 58.272 0.220
RESID 77 (L): CB 41.296 41.296 41.673 -0.377
RESID 77 (L): H 7.360 7.360 8.156 -0.796
RESID 78 (V): N 119.163 119.163 115.823 3.340
RESID 78 (V): HA 3.273 3.273 3.535 -0.262
RESID 78 (V): C 180.217 180.217 177.781 2.436
RESID 78 (V): CA 67.270 67.270 66.042 1.228
RESID 78 (V): CB 31.181 31.181 30.876 0.305
RESID 78 (V): H 8.192 8.192 7.807 0.385
RESID 79 (A): N 125.884 125.884 123.504 2.380
RESID 79 (A): HA 3.797 3.797 3.820 -0.023
RESID 79 (A): C 178.708 178.708 178.908 -0.200
RESID 79 (A): CA 55.891 55.891 54.871 1.020
RESID 79 (A): CB 17.363 17.363 17.991 -0.628
RESID 79 (A): H 9.067 9.067 8.596 0.471
RESID 80 (A): N 121.108 121.108 121.941 -0.833
RESID 80 (A): HA 4.124 4.124 3.934 0.190
RESID 80 (A): C 182.175 182.175 179.599 2.576
RESID 80 (A): CA 55.423 55.423 55.222 0.201
RESID 80 (A): CB 17.669 17.669 18.036 -0.367
RESID 80 (A): H 7.776 7.776 8.724 -0.948
RESID 81 (L): N 118.519 118.519 118.295 0.224
RESID 81 (L): HA 4.118 4.118 3.955 0.163
RESID 81 (L): C 177.959 177.959 179.389 -1.430
RESID 81 (L): CA 57.489 57.489 57.842 -0.353
RESID 81 (L): CB 42.169 42.169 41.571 0.598
RESID 81 (L): H 8.097 8.097 7.737 0.360
RESID 82 (T): N 119.572 119.572 116.297 3.275
RESID 82 (T): HA 3.777 3.777 3.456 0.321
RESID 82 (T): C 176.911 176.911 176.491 0.420
RESID 82 (T): CA 68.058 68.058 67.159 0.899
RESID 82 (T): CB 67.402 67.402 68.120 -0.717
RESID 82 (T): H 8.537 8.537 8.279 0.258
RESID 83 (V): N 123.805 123.805 121.644 2.161
RESID 83 (V): HA 3.730 3.730 3.699 0.031
RESID 83 (V): C 177.787 177.787 177.355 0.432
RESID 83 (V): CA 67.394 67.394 65.693 1.701
RESID 83 (V): CB 31.691 31.691 31.117 0.574
RESID 83 (V): H 8.283 8.283 8.713 -0.430
RESID 84 (A): N 121.134 121.134 122.351 -1.217
RESID 84 (A): HA 4.236 4.236 3.937 0.299
RESID 84 (A): C 180.511 180.511 179.752 0.759
RESID 84 (A): CA 55.175 55.175 55.218 -0.043
RESID 84 (A): CB 17.427 17.427 18.337 -0.910
RESID 84 (A): H 7.466 7.466 8.164 -0.698
RESID 85 (M): N 121.755 121.755 118.165 3.590
RESID 85 (M): HA 3.796 3.796 4.570 -0.774
RESID 85 (M): CA 59.656 59.656 59.319 0.337
RESID 85 (M): CB 33.653 33.653 33.397 0.256
RESID 85 (M): H 8.549 8.549 8.691 -0.142
RESID 86 (N): N 119.410 119.410 119.005 0.405
RESID 86 (N): HA 4.152 4.152 4.795 -0.643
RESID 86 (N): C 176.834 176.834 177.385 -0.551
RESID 86 (N): CA 58.062 58.062 56.968 1.094
RESID 86 (N): CB 39.930 39.930 38.452 1.478
RESID 86 (N): H 8.615 8.615 9.170 -0.555
RESID 87 (N): N 117.077 117.077 119.710 -2.633
RESID 87 (N): HA 4.446 4.446 4.675 -0.229
RESID 87 (N): C 176.906 176.906 177.191 -0.285
RESID 87 (N): CA 55.602 55.602 56.454 -0.852
RESID 87 (N): CB 37.576 37.576 38.431 -0.855
RESID 87 (N): H 8.286 8.286 8.601 -0.315
RESID 88 (F): N 119.698 119.698 118.230 1.468
RESID 88 (F): HA 4.478 4.478 4.224 0.254
RESID 88 (F): C 177.057 177.057 177.740 -0.683
RESID 88 (F): CA 59.546 59.546 61.515 -1.969
RESID 88 (F): CB 39.611 39.611 38.357 1.254
RESID 88 (F): H 7.909 7.909 7.794 0.115
RESID 89 (F): N 116.219 116.219 118.359 -2.140
RESID 89 (F): HA 4.210 4.210 3.881 0.329
RESID 89 (F): C 177.637 177.637 176.285 1.352
RESID 89 (F): CA 58.752 58.752 61.797 -3.045
RESID 89 (F): CB 39.781 39.781 37.982 1.799
RESID 89 (F): H 8.049 8.049 7.810 0.239
RESID 90 (W): N 117.712 117.712 116.076 1.636
RESID 90 (W): HA 4.528 4.528 4.447 0.081
RESID 90 (W): C 176.741 176.741 177.776 -1.035
RESID 90 (W): CA 58.109 58.109 58.525 -0.416
RESID 90 (W): CB 29.720 29.720 29.314 0.406
RESID 90 (W): H 8.257 8.257 7.013 1.244
RESID 91 (E): N 120.493 120.493 116.533 3.960
RESID 91 (E): HA 4.428 4.428 4.220 0.208
RESID 91 (E): C 176.393 176.393 177.504 -1.111
RESID 91 (E): CA 57.193 57.193 57.460 -0.267
RESID 91 (E): CB 29.850 29.850 30.054 -0.204
RESID 91 (E): H 7.988 7.988 7.835 0.153
RESID 92 (N): N 119.006 119.006 119.687 -0.681
RESID 92 (N): HA 4.787 4.787 4.559 0.228
RESID 92 (N): C 174.284 174.284 173.895 0.389
RESID 92 (N): CA 53.198 53.198 54.464 -1.266
RESID 92 (N): CB 39.233 39.233 38.552 0.681
RESID 92 (N): H 8.203 8.203 8.500 -0.297
N HA C CA CB H
RESID 3 (E): 1.194 0.048 0.447 0.007 0.459 0.251
RESID 4 (L): -1.019 -0.223 -1.048 -0.253 1.652 0.667
RESID 5 (E): -0.336 -0.279 -0.741 -0.054 0.522 -0.666
RESID 6 (T): -3.154 0.006 0.052 -0.679 0.008 -0.539
RESID 7 (A): 0.743 0.017 -0.090 0.685 -0.160 -0.734
RESID 8 (M): 0.198 -0.527 -0.940 3.271 3.567 -0.417
RESID 9 (E): -2.716 -0.001 0.030 0.032 0.045 -0.382
RESID 10 (T): -0.065 0.015 -1.194 0.165 -0.593 0.008
RESID 11 (L): -2.646 -0.398 -0.793 0.827 0.024 -0.249
RESID 12 (I): -0.723 0.545 -0.511 1.656 2.922 -1.005
RESID 13 (N): 1.793 -0.022 0.546 -0.460 -0.127 0.168
RESID 14 (V): 0.134 0.159 0.031 -0.181 -0.149 0.912
RESID 15 (F): -3.520 -0.414 0.004 0.364 0.069 -1.984
RESID 16 (H): -4.427 0.093 -0.725 -1.894 -1.283 -1.165
RESID 17 (A): 0.611 0.189 ----- -1.180 -0.043 -0.082
RESID 18 (H): -4.406 0.085 ----- -1.897 1.815 -1.111
RESID 19 (S): ----- -0.241 ----- -2.222 -0.185 -----
RESID 20 (G): -1.487 ----- ----- -0.952 ----- -0.750
RESID 21 (K): ----- -0.136 ----- -0.193 0.247 -----
RESID 22 (E): ----- -0.080 ----- 0.253 -0.344 -----
RESID 23 (G): 5.833 ----- ----- 2.333 ----- 0.587
RESID 24 (D): 3.122 -0.210 ----- 1.153 -0.434 0.439
RESID 25 (K): ----- 0.351 ----- -1.380 0.690 -----
RESID 26 (Y): 6.400 0.014 ----- 0.342 -0.488 0.385
RESID 27 (K): ----- 0.362 0.968 -0.891 -0.006 -----
RESID 28 (L): -1.569 -0.120 4.116 -0.157 0.955 -0.012
RESID 29 (S): -2.417 0.086 0.722 1.015 -0.679 -1.181
RESID 30 (K): 3.127 -0.459 -0.181 4.411 0.721 -0.067
RESID 31 (K): -1.632 -0.030 1.055 -0.094 0.120 0.839
RESID 32 (E): 1.972 -0.361 ----- 1.486 -2.225 -1.173
RESID 33 (L): 0.180 0.157 -0.914 -1.145 -1.001 0.339
RESID 34 (K): 2.965 -0.326 -1.062 0.655 -0.352 1.176
RESID 35 (E): -1.621 -0.105 -0.136 0.654 0.012 -0.153
RESID 36 (L): -0.834 0.057 0.482 0.228 0.711 -0.630
RESID 37 (L): -0.523 -0.291 ----- -0.212 0.288 -0.388
RESID 38 (Q): -1.579 -0.261 -0.350 0.229 0.216 0.671
RESID 39 (T): -4.139 0.089 -0.434 -1.176 0.385 -0.250
RESID 40 (E): -1.136 0.068 0.064 0.687 1.093 0.006
RESID 41 (L): -2.754 0.461 -0.105 -1.088 1.759 0.321
RESID 42 (S): -2.525 -0.195 -0.435 0.021 0.193 -0.474
RESID 43 (G): 0.619 ----- 0.727 0.199 ----- -0.257
RESID 44 (F): 2.520 -0.420 -1.604 -0.155 0.363 0.498
RESID 45 (L): -2.995 -0.611 0.554 -0.569 -1.077 -0.401
RESID 46 (D): -2.573 -0.043 -0.757 -0.454 0.167 -0.772
RESID 47 (A): -0.015 -0.013 0.850 -0.582 0.298 -0.692
RESID 48 (Q): 0.875 -0.315 -1.905 -1.230 -0.441 -0.426
RESID 49 (K): -0.617 -0.027 -0.933 -1.403 -0.171 -0.201
RESID 50 (D): 2.284 0.043 -0.107 0.410 0.088 -0.049
RESID 51 (V): 0.619 -0.271 1.924 1.201 -2.457 -0.090
RESID 52 (D): 1.566 -0.074 ----- 1.066 -0.069 -0.315
RESID 53 (A): -3.364 -0.074 0.082 0.141 1.124 0.172
RESID 54 (V): -2.801 -0.070 0.056 -1.292 0.329 -0.913
RESID 55 (D): 1.187 -0.035 -0.090 -0.170 1.141 0.185
RESID 56 (K): -4.319 -0.198 0.180 0.277 -0.019 0.862
RESID 57 (V): -3.188 0.204 -0.587 -1.415 0.270 -1.843
RESID 58 (M): -2.294 0.201 1.176 -1.868 0.678 -0.948
RESID 59 (K): -0.824 0.056 ----- 0.222 0.519 -0.154
RESID 60 (E): -0.667 -0.153 ----- -0.150 0.936 -1.027
RESID 61 (L): -2.362 -0.049 -3.170 -2.082 0.244 -0.829
RESID 62 (D): -4.033 0.184 -0.931 -2.135 1.052 -1.188
RESID 63 (E): 0.251 0.167 ----- -1.924 0.761 -0.987
RESID 64 (N): 0.375 0.313 -1.559 -2.022 -0.490 -0.287
RESID 65 (G): -0.945 ----- -0.631 2.133 ----- -0.680
RESID 66 (D): -4.905 0.354 0.204 -2.543 -0.089 -0.300
RESID 67 (G): 1.901 ----- -0.603 -0.453 ----- 0.432
RESID 68 (E): 1.045 0.289 1.395 0.049 0.910 0.513
RESID 69 (V): -3.776 -0.342 0.926 0.377 -0.569 -0.052
RESID 70 (D): -5.708 0.107 -0.519 -1.131 -1.369 -0.712
RESID 71 (F): -0.329 -0.912 -0.631 1.345 0.094 0.115
RESID 72 (Q): -0.747 -0.023 -1.289 0.062 -0.383 -1.084
RESID 73 (E): -1.022 0.508 ----- -4.053 2.139 -0.792
RESID 74 (Y): ----- -0.032 ----- -0.644 -0.695 -----
RESID 75 (V): 2.585 -0.037 0.235 -0.935 -0.264 0.090
RESID 76 (V): 1.408 -0.007 1.577 0.610 -0.194 0.064
RESID 77 (L): 1.714 0.166 1.069 0.220 -0.377 -0.796
RESID 78 (V): 3.340 -0.262 2.436 1.228 0.305 0.385
RESID 79 (A): 2.380 -0.023 -0.200 1.020 -0.628 0.471
RESID 80 (A): -0.833 0.190 2.576 0.201 -0.367 -0.948
RESID 81 (L): 0.224 0.163 -1.430 -0.353 0.598 0.360
RESID 82 (T): 3.275 0.321 0.420 0.899 -0.717 0.258
RESID 83 (V): 2.161 0.031 0.432 1.701 0.574 -0.430
RESID 84 (A): -1.217 0.299 0.759 -0.043 -0.910 -0.698
RESID 85 (M): 3.590 -0.774 ----- 0.337 0.256 -0.142
RESID 86 (N): 0.405 -0.643 -0.551 1.094 1.478 -0.555
RESID 87 (N): -2.633 -0.229 -0.285 -0.852 -0.855 -0.315
RESID 88 (F): 1.468 0.254 -0.683 -1.969 1.254 0.115
RESID 89 (F): -2.140 0.329 1.352 -3.045 1.799 0.239
RESID 90 (W): 1.636 0.081 -1.035 -0.416 0.406 1.244
RESID 91 (E): 3.960 0.208 -1.111 -0.267 -0.204 0.153
RESID 92 (N): -0.681 0.228 0.389 -1.266 0.681 -0.297
DATA CS_STAT_INFO N RMS: 2.477 ppm Count: 85 Average Difference: 0.353 +/- 2.466 ppm
DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 96 Average Difference: 0.022 +/- 0.270 ppm
DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 72 Average Difference: 0.036 +/- 1.104 ppm
DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 91 Average Difference: 0.182 +/- 1.300 ppm
DATA CS_STAT_INFO CB RMS: 0.951 ppm Count: 86 Average Difference: -0.196 +/- 0.936 ppm
DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 85 Average Difference: 0.232 +/- 0.636 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 116.090 1.164
RESID 2 (S): HA 4.737 4.737 4.519 0.218
RESID 2 (S): C 175.320 175.320 175.611 -0.291
RESID 2 (S): CA 57.476 57.476 57.348 0.128
RESID 2 (S): CB 64.594 64.594 64.199 0.395
RESID 2 (S): H 8.686 8.686 7.739 0.947
RESID 3 (E): N 124.640 124.640 121.054 3.586
RESID 3 (E): HA 4.108 4.108 4.018 0.090
RESID 3 (E): C 178.972 178.972 178.597 0.375
RESID 3 (E): CA 60.375 60.375 59.654 0.721
RESID 3 (E): CB 29.744 29.744 28.949 0.795
RESID 3 (E): H 9.242 9.242 8.713 0.529
RESID 4 (L): N 119.682 119.682 119.739 -0.057
RESID 4 (L): HA 3.952 3.952 4.052 -0.100
RESID 4 (L): C 178.027 178.027 179.219 -1.192
RESID 4 (L): CA 58.179 58.179 58.147 0.032
RESID 4 (L): CB 42.308 42.308 40.883 1.425
RESID 4 (L): H 8.952 8.952 8.178 0.774
RESID 5 (E): N 118.542 118.542 119.235 -0.693
RESID 5 (E): HA 3.792 3.792 4.020 -0.228
RESID 5 (E): C 178.389 178.389 179.011 -0.622
RESID 5 (E): CA 60.051 60.051 59.945 0.106
RESID 5 (E): CB 29.983 29.983 29.485 0.498
RESID 5 (E): H 7.968 7.968 8.760 -0.792
RESID 6 (T): N 114.278 114.278 117.164 -2.886
RESID 6 (T): HA 4.015 4.015 4.047 -0.032
RESID 6 (T): C 176.990 176.990 176.941 0.049
RESID 6 (T): CA 66.450 66.450 66.986 -0.536
RESID 6 (T): CB 68.637 68.637 68.407 0.230
RESID 6 (T): H 8.177 8.177 7.541 0.636
RESID 7 (A): N 126.659 126.659 126.393 0.266
RESID 7 (A): HA 4.163 4.163 4.101 0.062
RESID 7 (A): C 179.338 179.338 179.481 -0.143
RESID 7 (A): CA 55.815 55.815 55.175 0.640
RESID 7 (A): CB 18.184 18.184 18.261 -0.077
RESID 7 (A): H 8.166 8.166 8.962 -0.796
RESID 8 (M): N 117.727 117.727 117.272 0.455
RESID 8 (M): HA 3.731 3.731 4.279 -0.548
RESID 8 (M): C 178.071 178.071 179.039 -0.968
RESID 8 (M): CA 60.447 60.447 57.100 3.347
RESID 8 (M): CB 34.928 34.928 31.383 3.545
RESID 8 (M): H 8.090 8.090 8.469 -0.379
RESID 9 (E): N 117.303 117.303 120.591 -3.288
RESID 9 (E): HA 3.907 3.907 3.985 -0.078
RESID 9 (E): C 179.261 179.261 179.144 0.117
RESID 9 (E): CA 60.030 60.030 59.707 0.323
RESID 9 (E): CB 29.499 29.499 29.463 0.036
RESID 9 (E): H 8.603 8.603 8.903 -0.300
RESID 10 (T): N 117.583 117.583 117.893 -0.310
RESID 10 (T): HA 4.088 4.088 4.040 0.048
RESID 10 (T): C 175.758 175.758 176.890 -1.132
RESID 10 (T): CA 67.439 67.439 67.045 0.394
RESID 10 (T): CB 68.014 68.014 68.710 -0.696
RESID 10 (T): H 8.483 8.483 8.671 -0.188
RESID 11 (L): N 119.623 119.623 122.318 -2.695
RESID 11 (L): HA 3.970 3.970 4.312 -0.342
RESID 11 (L): C 178.935 178.935 179.344 -0.409
RESID 11 (L): CA 59.175 59.175 58.537 0.638
RESID 11 (L): CB 41.861 41.861 41.806 0.056
RESID 11 (L): H 8.013 8.013 8.131 -0.118
RESID 12 (I): N 119.751 119.751 120.333 -0.582
RESID 12 (I): HA 3.993 3.993 3.355 0.638
RESID 12 (I): C 177.717 177.717 178.211 -0.494
RESID 12 (I): CA 65.748 65.748 64.262 1.486
RESID 12 (I): CB 39.266 39.266 36.315 2.951
RESID 12 (I): H 7.708 7.708 8.710 -1.002
RESID 13 (N): N 121.260 121.260 119.322 1.938
RESID 13 (N): HA 4.567 4.567 4.522 0.045
RESID 13 (N): C 178.941 178.941 178.260 0.681
RESID 13 (N): CA 56.339 56.339 57.372 -1.033
RESID 13 (N): CB 38.094 38.094 38.599 -0.505
RESID 13 (N): H 9.125 9.125 8.667 0.458
RESID 14 (V): N 120.868 120.868 120.695 0.173
RESID 14 (V): HA 3.867 3.867 3.698 0.169
RESID 14 (V): C 177.827 177.827 177.941 -0.114
RESID 14 (V): CA 66.715 66.715 67.057 -0.342
RESID 14 (V): CB 31.902 31.902 32.059 -0.157
RESID 14 (V): H 8.965 8.965 8.117 0.848
RESID 15 (F): N 117.672 117.672 120.880 -3.208
RESID 15 (F): HA 3.446 3.446 3.910 -0.464
RESID 15 (F): C 177.713 177.713 177.458 0.255
RESID 15 (F): CA 62.441 62.441 61.957 0.484
RESID 15 (F): CB 39.181 39.181 39.369 -0.188
RESID 15 (F): H 6.968 6.968 8.902 -1.934
RESID 16 (H): N 115.122 115.122 120.409 -5.287
RESID 16 (H): HA 4.369 4.369 4.326 0.043
RESID 16 (H): C 176.987 176.987 177.402 -0.415
RESID 16 (H): CA 58.413 58.413 58.401 0.012
RESID 16 (H): CB 28.260 28.260 29.585 -1.325
RESID 16 (H): H 8.020 8.020 9.391 -1.371
RESID 17 (A): N 122.533 122.533 121.284 1.249
RESID 17 (A): HA 4.117 4.117 3.799 0.318
RESID 17 (A): CA 54.064 54.064 55.029 -0.965
RESID 17 (A): CB 17.908 17.908 17.905 0.003
RESID 17 (A): H 8.282 8.282 8.527 -0.245
RESID 18 (H): N 113.127 113.127 116.718 -3.591
RESID 18 (H): HA 4.408 4.408 4.247 0.161
RESID 18 (H): CA 57.248 57.248 59.415 -2.167
RESID 18 (H): CB 31.262 31.262 29.505 1.757
RESID 18 (H): H 7.124 7.124 7.781 -0.657
RESID 19 (S): HA 3.963 3.963 4.417 -0.454
RESID 19 (S): CA 59.969 59.969 61.619 -1.650
RESID 19 (S): CB 62.416 62.416 62.943 -0.527
RESID 20 (G): N 107.243 107.243 108.874 -1.631
RESID 20 (G): CA 46.114 46.114 46.397 -0.283
RESID 20 (G): H 7.915 7.915 8.281 -0.366
RESID 21 (K): HA 3.957 3.957 4.123 -0.166
RESID 21 (K): CA 58.045 58.045 58.305 -0.260
RESID 21 (K): CB 31.937 31.937 32.291 -0.354
RESID 22 (E): HA 4.042 4.042 4.460 -0.418
RESID 22 (E): CA 58.755 58.755 56.452 2.303
RESID 22 (E): CB 30.184 30.184 32.673 -2.489
RESID 23 (G): N 111.113 111.113 110.688 0.425
RESID 23 (G): CA 46.790 46.790 45.603 1.187
RESID 23 (G): H 8.435 8.435 7.664 0.771
RESID 24 (D): N 123.994 123.994 124.304 -0.310
RESID 24 (D): HA 4.496 4.496 4.164 0.332
RESID 24 (D): CA 54.286 54.286 56.521 -2.235
RESID 24 (D): CB 42.002 42.002 41.603 0.399
RESID 24 (D): H 8.501 8.501 8.370 0.131
RESID 25 (K): HA 4.442 4.442 4.306 0.136
RESID 25 (K): CA 56.523 56.523 57.427 -0.904
RESID 25 (K): CB 33.271 33.271 33.096 0.175
RESID 26 (Y): N 119.967 119.967 118.662 1.305
RESID 26 (Y): HA 4.792 4.792 4.882 -0.090
RESID 26 (Y): CA 57.019 57.019 56.593 0.426
RESID 26 (Y): CB 38.431 38.431 38.653 -0.222
RESID 26 (Y): H 8.712 8.712 7.427 1.285
RESID 27 (K): HA 5.299 5.299 5.066 0.233
RESID 27 (K): C 174.308 174.308 173.848 0.460
RESID 27 (K): CA 54.365 54.365 55.075 -0.710
RESID 27 (K): CB 37.394 37.394 38.078 -0.684
RESID 28 (L): N 121.194 121.194 122.718 -1.524
RESID 28 (L): HA 4.720 4.720 4.488 0.232
RESID 28 (L): C 178.895 178.895 174.606 4.289
RESID 28 (L): CA 52.968 52.968 53.113 -0.145
RESID 28 (L): CB 46.211 46.211 45.409 0.802
RESID 28 (L): H 8.632 8.632 9.431 -0.799
RESID 29 (S): N 119.705 119.705 122.132 -2.427
RESID 29 (S): HA 4.987 4.987 4.595 0.392
RESID 29 (S): C 175.742 175.742 175.234 0.508
RESID 29 (S): CA 57.873 57.873 58.560 -0.687
RESID 29 (S): CB 64.531 64.531 64.285 0.246
RESID 29 (S): H 8.901 8.901 8.798 0.103
RESID 30 (K): N 124.208 124.208 123.419 0.789
RESID 30 (K): HA 3.814 3.814 4.107 -0.293
RESID 30 (K): C 178.469 178.469 178.394 0.075
RESID 30 (K): CA 61.433 61.433 58.631 2.802
RESID 30 (K): CB 32.269 32.269 31.836 0.433
RESID 30 (K): H 8.836 8.836 8.509 0.327
RESID 31 (K): N 119.570 119.570 121.520 -1.950
RESID 31 (K): HA 4.046 4.046 4.183 -0.137
RESID 31 (K): C 179.409 179.409 178.634 0.775
RESID 31 (K): CA 59.223 59.223 60.142 -0.919
RESID 31 (K): CB 32.386 32.386 31.600 0.786
RESID 31 (K): H 8.597 8.597 8.274 0.323
RESID 32 (E): N 119.551 119.551 120.154 -0.603
RESID 32 (E): HA 4.046 4.046 4.111 -0.065
RESID 32 (E): CA 58.998 58.998 58.838 0.160
RESID 32 (E): CB 28.470 28.470 29.177 -0.708
RESID 32 (E): H 7.442 7.442 8.132 -0.690
RESID 33 (L): N 121.725 121.725 120.247 1.478
RESID 33 (L): HA 4.068 4.068 3.937 0.131
RESID 33 (L): C 177.279 177.279 178.405 -1.126
RESID 33 (L): CA 57.396 57.396 58.328 -0.932
RESID 33 (L): CB 40.585 40.585 41.603 -1.018
RESID 33 (L): H 8.579 8.579 8.752 -0.173
RESID 34 (K): N 120.543 120.543 118.298 2.245
RESID 34 (K): HA 3.636 3.636 3.976 -0.340
RESID 34 (K): C 177.868 177.868 179.217 -1.349
RESID 34 (K): CA 60.704 60.704 59.999 0.705
RESID 34 (K): CB 31.870 31.870 32.260 -0.390
RESID 34 (K): H 8.618 8.618 7.599 1.019
RESID 35 (E): N 117.340 117.340 119.217 -1.877
RESID 35 (E): HA 4.007 4.007 4.138 -0.131
RESID 35 (E): C 179.008 179.008 179.192 -0.184
RESID 35 (E): CA 59.366 59.366 58.722 0.644
RESID 35 (E): CB 29.195 29.195 29.486 -0.291
RESID 35 (E): H 7.713 7.713 7.500 0.213
RESID 36 (L): N 122.745 122.745 122.483 0.262
RESID 36 (L): HA 4.013 4.013 4.122 -0.109
RESID 36 (L): C 178.646 178.646 178.436 0.210
RESID 36 (L): CA 58.376 58.376 58.455 -0.079
RESID 36 (L): CB 41.888 41.888 41.156 0.732
RESID 36 (L): H 8.150 8.150 8.770 -0.620
RESID 37 (L): N 118.881 118.881 120.286 -1.405
RESID 37 (L): HA 3.748 3.748 4.116 -0.368
RESID 37 (L): CA 58.361 58.361 58.612 -0.251
RESID 37 (L): CB 41.413 41.413 41.221 0.192
RESID 37 (L): H 8.495 8.495 8.602 -0.107
RESID 38 (Q): N 115.311 115.311 117.448 -2.137
RESID 38 (Q): HA 3.789 3.789 4.074 -0.285
RESID 38 (Q): C 177.826 177.826 178.070 -0.244
RESID 38 (Q): CA 58.860 58.860 58.919 -0.059
RESID 38 (Q): CB 28.321 28.321 28.046 0.275
RESID 38 (Q): H 8.348 8.348 8.053 0.295
RESID 39 (T): N 112.151 112.151 118.139 -5.988
RESID 39 (T): HA 4.186 4.186 4.123 0.063
RESID 39 (T): C 177.166 177.166 177.471 -0.305
RESID 39 (T): CA 65.284 65.284 66.346 -1.062
RESID 39 (T): CB 69.179 69.179 68.395 0.784
RESID 39 (T): H 7.872 7.872 8.447 -0.575
RESID 40 (E): N 119.602 119.602 121.000 -1.398
RESID 40 (E): HA 4.366 4.366 4.290 0.076
RESID 40 (E): C 178.228 178.228 178.274 -0.046
RESID 40 (E): CA 58.623 58.623 58.589 0.035
RESID 40 (E): CB 30.934 30.934 30.027 0.907
RESID 40 (E): H 8.713 8.713 8.910 -0.197
RESID 41 (L): N 118.018 118.018 120.553 -2.535
RESID 41 (L): HA 5.132 5.132 4.741 0.391
RESID 41 (L): C 176.993 176.993 176.925 0.068
RESID 41 (L): CA 52.819 52.819 53.558 -0.739
RESID 41 (L): CB 41.962 41.962 41.507 0.456
RESID 41 (L): H 8.243 8.243 8.459 -0.216
RESID 42 (S): N 114.483 114.483 117.468 -2.985
RESID 42 (S): HA 3.950 3.950 4.201 -0.251
RESID 42 (S): C 176.651 176.651 176.869 -0.218
RESID 42 (S): CA 62.225 62.225 62.569 -0.344
RESID 42 (S): CB 62.675 62.675 62.861 -0.186
RESID 42 (S): H 7.019 7.019 7.588 -0.569
RESID 43 (G): N 109.381 109.381 109.319 0.062
RESID 43 (G): C 176.476 176.476 176.033 0.443
RESID 43 (G): CA 47.019 47.019 46.887 0.132
RESID 43 (G): H 8.666 8.666 8.650 0.016
RESID 44 (F): N 124.390 124.390 120.609 3.781
RESID 44 (F): HA 4.327 4.327 4.359 -0.032
RESID 44 (F): C 176.516 176.516 177.305 -0.789
RESID 44 (F): CA 60.094 60.094 60.191 -0.097
RESID 44 (F): CB 39.224 39.224 38.599 0.625
RESID 44 (F): H 8.226 8.226 7.426 0.800
RESID 45 (L): N 117.156 117.156 120.691 -3.535
RESID 45 (L): HA 3.418 3.418 4.026 -0.608
RESID 45 (L): C 179.673 179.673 177.961 1.712
RESID 45 (L): CA 57.522 57.522 58.066 -0.544
RESID 45 (L): CB 40.614 40.614 41.637 -1.023
RESID 45 (L): H 8.627 8.627 8.874 -0.247
RESID 46 (D): N 117.663 117.663 117.622 0.041
RESID 46 (D): HA 4.345 4.345 4.429 -0.084
RESID 46 (D): C 177.844 177.844 178.950 -1.106
RESID 46 (D): CA 56.784 56.784 56.836 -0.052
RESID 46 (D): CB 41.130 41.130 41.283 -0.153
RESID 46 (D): H 7.933 7.933 8.556 -0.623
RESID 47 (A): N 119.795 119.795 122.064 -2.269
RESID 47 (A): HA 4.203 4.203 4.100 0.103
RESID 47 (A): C 179.300 179.300 178.528 0.772
RESID 47 (A): CA 53.362 53.362 54.557 -1.195
RESID 47 (A): CB 19.011 19.011 19.048 -0.037
RESID 47 (A): H 7.380 7.380 7.723 -0.343
RESID 48 (Q): N 115.955 115.955 114.075 1.880
RESID 48 (Q): HA 4.270 4.270 4.570 -0.300
RESID 48 (Q): C 175.355 175.355 175.792 -0.437
RESID 48 (Q): CA 54.026 54.026 54.257 -0.231
RESID 48 (Q): CB 28.560 28.560 27.720 0.840
RESID 48 (Q): H 7.369 7.369 7.751 -0.382
RESID 49 (K): N 119.402 119.402 121.714 -2.312
RESID 49 (K): HA 4.016 4.016 4.088 -0.072
RESID 49 (K): C 176.255 176.255 176.676 -0.421
RESID 49 (K): CA 58.184 58.184 59.208 -1.024
RESID 49 (K): CB 32.103 32.103 32.422 -0.319
RESID 49 (K): H 7.152 7.152 7.444 -0.292
RESID 50 (D): N 117.172 117.172 116.686 0.486
RESID 50 (D): HA 4.595 4.595 4.762 -0.167
RESID 50 (D): C 175.916 175.916 175.264 0.652
RESID 50 (D): CA 54.217 54.217 54.098 0.119
RESID 50 (D): CB 40.309 40.309 41.230 -0.921
RESID 50 (D): H 8.338 8.338 8.516 -0.178
RESID 51 (V): N 121.648 121.648 120.802 0.846
RESID 51 (V): HA 3.997 3.997 3.979 0.018
RESID 51 (V): C 177.128 177.128 176.570 0.558
RESID 51 (V): CA 62.404 62.404 62.695 -0.291
RESID 51 (V): CB 31.921 31.921 32.553 -0.632
RESID 51 (V): H 7.604 7.604 6.978 0.626
RESID 52 (D): N 129.202 129.202 129.824 -0.622
RESID 52 (D): HA 4.273 4.273 4.183 0.090
RESID 52 (D): CA 58.183 58.183 57.580 0.603
RESID 52 (D): CB 40.935 40.935 40.950 -0.015
RESID 52 (D): H 8.702 8.702 9.045 -0.343
RESID 53 (A): N 118.401 118.401 122.298 -3.897
RESID 53 (A): HA 4.012 4.012 4.115 -0.103
RESID 53 (A): C 179.448 179.448 179.685 -0.237
RESID 53 (A): CA 55.053 55.053 54.687 0.367
RESID 53 (A): CB 19.364 19.364 18.054 1.310
RESID 53 (A): H 8.478 8.478 8.258 0.220
RESID 54 (V): N 115.050 115.050 118.284 -3.234
RESID 54 (V): HA 3.542 3.542 3.667 -0.125
RESID 54 (V): C 177.000 177.000 177.226 -0.226
RESID 54 (V): CA 65.220 65.220 66.397 -1.177
RESID 54 (V): CB 32.059 32.059 31.242 0.817
RESID 54 (V): H 6.988 6.988 8.514 -1.526
RESID 55 (D): N 120.834 120.834 119.569 1.265
RESID 55 (D): HA 4.278 4.278 4.355 -0.077
RESID 55 (D): C 178.307 178.307 178.609 -0.302
RESID 55 (D): CA 57.623 57.623 57.569 0.054
RESID 55 (D): CB 41.777 41.777 40.685 1.092
RESID 55 (D): H 8.157 8.157 7.865 0.292
RESID 56 (K): N 115.672 115.672 119.563 -3.891
RESID 56 (K): HA 3.888 3.888 4.070 -0.182
RESID 56 (K): C 179.372 179.372 178.905 0.467
RESID 56 (K): CA 59.608 59.608 58.585 1.023
RESID 56 (K): CB 32.378 32.378 31.907 0.471
RESID 56 (K): H 8.348 8.348 7.830 0.518
RESID 57 (V): N 118.238 118.238 121.645 -3.407
RESID 57 (V): HA 3.729 3.729 3.673 0.056
RESID 57 (V): C 177.541 177.541 178.339 -0.798
RESID 57 (V): CA 65.702 65.702 66.366 -0.664
RESID 57 (V): CB 31.918 31.918 31.058 0.860
RESID 57 (V): H 7.003 7.003 8.646 -1.643
RESID 58 (M): N 115.998 115.998 118.346 -2.348
RESID 58 (M): HA 4.313 4.313 4.075 0.238
RESID 58 (M): C 179.857 179.857 178.630 1.227
RESID 58 (M): CA 56.717 56.717 58.342 -1.625
RESID 58 (M): CB 32.366 32.366 31.236 1.130
RESID 58 (M): H 7.836 7.836 8.585 -0.749
RESID 59 (K): N 119.682 119.682 120.956 -1.274
RESID 59 (K): HA 4.088 4.088 3.978 0.110
RESID 59 (K): CA 59.442 59.442 59.285 0.157
RESID 59 (K): CB 32.504 32.504 31.809 0.695
RESID 59 (K): H 8.619 8.619 8.719 -0.100
RESID 60 (E): N 119.917 119.917 119.276 0.641
RESID 60 (E): HA 3.936 3.936 4.062 -0.126
RESID 60 (E): CA 59.240 59.240 59.280 -0.040
RESID 60 (E): CB 30.089 30.089 29.346 0.743
RESID 60 (E): H 7.721 7.721 8.533 -0.812
RESID 61 (L): N 116.614 116.614 119.763 -3.149
RESID 61 (L): HA 4.023 4.023 4.151 -0.128
RESID 61 (L): C 175.845 175.845 179.172 -3.327
RESID 61 (L): CA 56.515 56.515 57.776 -1.260
RESID 61 (L): CB 41.218 41.218 40.980 0.238
RESID 61 (L): H 7.429 7.429 8.254 -0.825
RESID 62 (D): N 116.147 116.147 120.093 -3.946
RESID 62 (D): HA 4.523 4.523 4.366 0.157
RESID 62 (D): C 177.790 177.790 178.703 -0.913
RESID 62 (D): CA 55.426 55.426 57.274 -1.848
RESID 62 (D): CB 41.880 41.880 40.965 0.915
RESID 62 (D): H 7.423 7.423 8.666 -1.243
RESID 63 (E): N 119.660 119.660 118.515 1.145
RESID 63 (E): HA 4.136 4.136 3.988 0.148
RESID 63 (E): CA 57.377 57.377 59.110 -1.733
RESID 63 (E): CB 29.989 29.989 29.731 0.258
RESID 63 (E): H 7.837 7.837 8.158 -0.321
RESID 64 (N): N 118.376 118.376 117.886 0.490
RESID 64 (N): HA 4.862 4.862 4.563 0.299
RESID 64 (N): C 176.216 176.216 177.383 -1.167
RESID 64 (N): CA 52.688 52.688 54.931 -2.243
RESID 64 (N): CB 38.185 38.185 39.053 -0.868
RESID 64 (N): H 8.012 8.012 7.543 0.469
RESID 65 (G): N 107.248 107.248 108.027 -0.779
RESID 65 (G): C 173.971 173.971 173.815 0.156
RESID 65 (G): CA 47.136 47.136 44.694 2.442
RESID 65 (G): H 7.989 7.989 8.854 -0.865
RESID 66 (D): N 116.989 116.989 122.118 -5.129
RESID 66 (D): HA 4.788 4.788 4.453 0.335
RESID 66 (D): C 177.289 177.289 176.838 0.451
RESID 66 (D): CA 54.166 54.166 56.868 -2.702
RESID 66 (D): CB 40.987 40.987 41.334 -0.347
RESID 66 (D): H 8.233 8.233 8.468 -0.235
RESID 67 (G): N 108.642 108.642 106.832 1.810
RESID 67 (G): C 172.757 172.757 173.059 -0.302
RESID 67 (G): CA 45.216 45.216 45.268 -0.052
RESID 67 (G): H 8.274 8.274 8.020 0.254
RESID 68 (E): N 118.614 118.614 119.404 -0.790
RESID 68 (E): HA 4.955 4.955 4.977 -0.022
RESID 68 (E): C 175.881 175.881 174.968 0.913
RESID 68 (E): CA 55.365 55.365 55.306 0.060
RESID 68 (E): CB 33.488 33.488 32.888 0.600
RESID 68 (E): H 8.404 8.404 7.844 0.560
RESID 69 (V): N 117.572 117.572 122.178 -4.606
RESID 69 (V): HA 4.765 4.765 5.270 -0.505
RESID 69 (V): C 174.820 174.820 173.908 0.912
RESID 69 (V): CA 59.951 59.951 59.386 0.565
RESID 69 (V): CB 34.352 34.352 35.331 -0.979
RESID 69 (V): H 9.167 9.167 9.228 -0.061
RESID 70 (D): N 122.616 122.616 129.343 -6.727
RESID 70 (D): HA 5.214 5.214 5.195 0.019
RESID 70 (D): C 175.822 175.822 176.268 -0.446
RESID 70 (D): CA 51.376 51.376 52.282 -0.906
RESID 70 (D): CB 42.192 42.192 43.836 -1.644
RESID 70 (D): H 8.292 8.292 9.837 -1.545
RESID 71 (F): N 119.243 119.243 119.974 -0.731
RESID 71 (F): HA 2.751 2.751 3.212 -0.461
RESID 71 (F): C 176.387 176.387 176.892 -0.505
RESID 71 (F): CA 62.965 62.965 61.780 1.185
RESID 71 (F): CB 39.141 39.141 39.015 0.126
RESID 71 (F): H 8.889 8.889 8.723 0.166
RESID 72 (Q): N 116.655 116.655 116.805 -0.150
RESID 72 (Q): HA 3.708 3.708 3.742 -0.034
RESID 72 (Q): C 177.102 177.102 178.499 -1.397
RESID 72 (Q): CA 59.275 59.275 59.170 0.105
RESID 72 (Q): CB 28.167 28.167 28.403 -0.236
RESID 72 (Q): H 8.021 8.021 9.207 -1.186
RESID 73 (E): N 119.195 119.195 120.286 -1.091
RESID 73 (E): HA 4.493 4.493 4.024 0.469
RESID 73 (E): CA 55.179 55.179 59.286 -4.107
RESID 73 (E): CB 31.814 31.814 29.776 2.038
RESID 73 (E): H 8.066 8.066 7.708 0.358
RESID 74 (Y): HA 4.086 4.086 4.156 -0.070
RESID 74 (Y): CA 60.497 60.497 61.330 -0.833
RESID 74 (Y): CB 37.826 37.826 38.710 -0.884
RESID 75 (V): N 120.072 120.072 116.434 3.638
RESID 75 (V): HA 2.983 2.983 3.172 -0.189
RESID 75 (V): C 177.295 177.295 177.494 -0.199
RESID 75 (V): CA 65.692 65.692 66.417 -0.725
RESID 75 (V): CB 30.618 30.618 30.738 -0.120
RESID 75 (V): H 8.291 8.291 8.287 0.004
RESID 76 (V): N 121.367 121.367 120.178 1.189
RESID 76 (V): HA 3.520 3.520 3.636 -0.116
RESID 76 (V): C 178.847 178.847 177.412 1.435
RESID 76 (V): CA 66.553 66.553 65.582 0.971
RESID 76 (V): CB 31.388 31.388 31.104 0.284
RESID 76 (V): H 7.571 7.571 7.273 0.298
RESID 77 (L): N 123.054 123.054 121.691 1.363
RESID 77 (L): HA 4.129 4.129 3.983 0.146
RESID 77 (L): C 179.065 179.065 178.180 0.885
RESID 77 (L): CA 58.492 58.492 58.178 0.314
RESID 77 (L): CB 41.296 41.296 41.590 -0.294
RESID 77 (L): H 7.360 7.360 7.872 -0.512
RESID 78 (V): N 119.163 119.163 116.010 3.153
RESID 78 (V): HA 3.273 3.273 3.562 -0.289
RESID 78 (V): C 180.217 180.217 177.910 2.307
RESID 78 (V): CA 67.270 67.270 66.174 1.096
RESID 78 (V): CB 31.181 31.181 30.738 0.443
RESID 78 (V): H 8.192 8.192 8.096 0.096
RESID 79 (A): N 125.884 125.884 123.320 2.564
RESID 79 (A): HA 3.797 3.797 3.849 -0.052
RESID 79 (A): C 178.708 178.708 178.956 -0.248
RESID 79 (A): CA 55.891 55.891 55.246 0.645
RESID 79 (A): CB 17.363 17.363 17.864 -0.501
RESID 79 (A): H 9.067 9.067 8.602 0.465
RESID 80 (A): N 121.108 121.108 122.043 -0.935
RESID 80 (A): HA 4.124 4.124 3.939 0.185
RESID 80 (A): C 182.175 182.175 179.577 2.598
RESID 80 (A): CA 55.423 55.423 55.213 0.210
RESID 80 (A): CB 17.669 17.669 18.049 -0.380
RESID 80 (A): H 7.776 7.776 8.726 -0.950
RESID 81 (L): N 118.519 118.519 118.236 0.283
RESID 81 (L): HA 4.118 4.118 3.837 0.281
RESID 81 (L): C 177.959 177.959 179.063 -1.104
RESID 81 (L): CA 57.489 57.489 58.064 -0.575
RESID 81 (L): CB 42.169 42.169 41.370 0.799
RESID 81 (L): H 8.097 8.097 7.964 0.133
RESID 82 (T): N 119.572 119.572 115.952 3.620
RESID 82 (T): HA 3.777 3.777 2.931 0.846
RESID 82 (T): C 176.911 176.911 176.596 0.315
RESID 82 (T): CA 68.058 68.058 66.132 1.926
RESID 82 (T): CB 67.402 67.402 67.737 -0.335
RESID 82 (T): H 8.537 8.537 8.320 0.217
RESID 83 (V): N 123.805 123.805 122.063 1.742
RESID 83 (V): HA 3.730 3.730 3.847 -0.117
RESID 83 (V): C 177.787 177.787 177.149 0.638
RESID 83 (V): CA 67.394 67.394 65.684 1.710
RESID 83 (V): CB 31.691 31.691 31.329 0.362
RESID 83 (V): H 8.283 8.283 8.649 -0.366
RESID 84 (A): N 121.134 121.134 122.837 -1.703
RESID 84 (A): HA 4.236 4.236 3.966 0.270
RESID 84 (A): C 180.511 180.511 179.680 0.831
RESID 84 (A): CA 55.175 55.175 55.432 -0.258
RESID 84 (A): CB 17.427 17.427 18.250 -0.823
RESID 84 (A): H 7.466 7.466 8.499 -1.033
RESID 85 (M): N 121.755 121.755 117.282 4.473
RESID 85 (M): HA 3.796 3.796 4.218 -0.422
RESID 85 (M): CA 59.656 59.656 58.064 1.592
RESID 85 (M): CB 33.653 33.653 32.556 1.097
RESID 85 (M): H 8.549 8.549 8.646 -0.097
RESID 86 (N): N 119.410 119.410 119.231 0.179
RESID 86 (N): HA 4.152 4.152 4.829 -0.677
RESID 86 (N): C 176.834 176.834 177.468 -0.634
RESID 86 (N): CA 58.062 58.062 56.314 1.748
RESID 86 (N): CB 39.930 39.930 37.928 2.002
RESID 86 (N): H 8.615 8.615 9.019 -0.404
RESID 87 (N): N 117.077 117.077 119.612 -2.535
RESID 87 (N): HA 4.446 4.446 4.594 -0.148
RESID 87 (N): C 176.906 176.906 177.335 -0.429
RESID 87 (N): CA 55.602 55.602 56.472 -0.870
RESID 87 (N): CB 37.576 37.576 38.687 -1.111
RESID 87 (N): H 8.286 8.286 9.195 -0.909
RESID 88 (F): N 119.698 119.698 120.173 -0.475
RESID 88 (F): HA 4.478 4.478 4.263 0.215
RESID 88 (F): C 177.057 177.057 177.093 -0.036
RESID 88 (F): CA 59.546 59.546 61.510 -1.964
RESID 88 (F): CB 39.611 39.611 38.914 0.697
RESID 88 (F): H 7.909 7.909 8.046 -0.137
RESID 89 (F): N 116.219 116.219 120.046 -3.827
RESID 89 (F): HA 4.210 4.210 4.255 -0.045
RESID 89 (F): C 177.637 177.637 178.019 -0.382
RESID 89 (F): CA 58.752 58.752 60.920 -2.168
RESID 89 (F): CB 39.781 39.781 38.232 1.549
RESID 89 (F): H 8.049 8.049 8.313 -0.264
RESID 90 (W): N 117.712 117.712 118.158 -0.446
RESID 90 (W): HA 4.528 4.528 4.304 0.224
RESID 90 (W): C 176.741 176.741 177.896 -1.155
RESID 90 (W): CA 58.109 58.109 60.334 -2.225
RESID 90 (W): CB 29.720 29.720 28.585 1.135
RESID 90 (W): H 8.257 8.257 8.161 0.096
RESID 91 (E): N 120.493 120.493 116.243 4.250
RESID 91 (E): HA 4.428 4.428 4.154 0.274
RESID 91 (E): C 176.393 176.393 177.138 -0.745
RESID 91 (E): CA 57.193 57.193 57.766 -0.573
RESID 91 (E): CB 29.850 29.850 30.136 -0.286
RESID 91 (E): H 7.988 7.988 7.701 0.287
RESID 92 (N): N 119.006 119.006 118.147 0.859
RESID 92 (N): HA 4.787 4.787 4.662 0.125
RESID 92 (N): C 174.284 174.284 173.449 0.835
RESID 92 (N): CA 53.198 53.198 52.617 0.581
RESID 92 (N): CB 39.233 39.233 37.682 1.551
RESID 92 (N): H 8.203 8.203 8.120 0.083
N HA C CA CB H
RESID 3 (E): 3.586 0.090 0.375 0.721 0.795 0.529
RESID 4 (L): -0.057 -0.100 -1.192 0.032 1.425 0.774
RESID 5 (E): -0.693 -0.228 -0.622 0.106 0.498 -0.792
RESID 6 (T): -2.886 -0.032 0.049 -0.536 0.230 0.636
RESID 7 (A): 0.266 0.062 -0.143 0.640 -0.077 -0.796
RESID 8 (M): 0.455 -0.548 -0.968 3.347 3.545 -0.379
RESID 9 (E): -3.288 -0.078 0.117 0.323 0.036 -0.300
RESID 10 (T): -0.310 0.048 -1.132 0.394 -0.696 -0.188
RESID 11 (L): -2.695 -0.342 -0.409 0.638 0.056 -0.118
RESID 12 (I): -0.582 0.638 -0.494 1.486 2.951 -1.002
RESID 13 (N): 1.938 0.045 0.681 -1.033 -0.505 0.458
RESID 14 (V): 0.173 0.169 -0.114 -0.342 -0.157 0.848
RESID 15 (F): -3.208 -0.464 0.255 0.484 -0.188 -1.934
RESID 16 (H): -5.287 0.043 -0.415 0.012 -1.325 -1.371
RESID 17 (A): 1.249 0.318 ----- -0.965 0.003 -0.245
RESID 18 (H): -3.591 0.161 ----- -2.167 1.757 -0.657
RESID 19 (S): ----- -0.454 ----- -1.650 -0.527 -----
RESID 20 (G): -1.631 ----- ----- -0.283 ----- -0.366
RESID 21 (K): ----- -0.166 ----- -0.260 -0.354 -----
RESID 22 (E): ----- -0.418 ----- 2.303 -2.489 -----
RESID 23 (G): 0.425 ----- ----- 1.187 ----- 0.771
RESID 24 (D): -0.310 0.332 ----- -2.235 0.399 0.131
RESID 25 (K): ----- 0.136 ----- -0.904 0.175 -----
RESID 26 (Y): 1.305 -0.090 ----- 0.426 -0.222 1.285
RESID 27 (K): ----- 0.233 0.460 -0.710 -0.684 -----
RESID 28 (L): -1.524 0.232 4.289 -0.145 0.802 -0.799
RESID 29 (S): -2.427 0.392 0.508 -0.687 0.246 0.103
RESID 30 (K): 0.789 -0.293 0.075 2.802 0.433 0.327
RESID 31 (K): -1.950 -0.137 0.775 -0.919 0.786 0.323
RESID 32 (E): -0.603 -0.065 ----- 0.160 -0.708 -0.690
RESID 33 (L): 1.478 0.131 -1.126 -0.932 -1.018 -0.173
RESID 34 (K): 2.245 -0.340 -1.349 0.705 -0.390 1.019
RESID 35 (E): -1.877 -0.131 -0.184 0.644 -0.291 0.213
RESID 36 (L): 0.262 -0.109 0.210 -0.079 0.732 -0.620
RESID 37 (L): -1.405 -0.368 ----- -0.251 0.192 -0.107
RESID 38 (Q): -2.137 -0.285 -0.244 -0.059 0.275 0.295
RESID 39 (T): -5.988 0.063 -0.305 -1.062 0.784 -0.575
RESID 40 (E): -1.398 0.076 -0.046 0.035 0.907 -0.197
RESID 41 (L): -2.535 0.391 0.068 -0.739 0.456 -0.216
RESID 42 (S): -2.985 -0.251 -0.218 -0.344 -0.186 -0.569
RESID 43 (G): 0.062 ----- 0.443 0.132 ----- 0.016
RESID 44 (F): 3.781 -0.032 -0.789 -0.097 0.625 0.800
RESID 45 (L): -3.535 -0.608 1.712 -0.544 -1.023 -0.247
RESID 46 (D): 0.041 -0.084 -1.106 -0.052 -0.153 -0.623
RESID 47 (A): -2.269 0.103 0.772 -1.195 -0.037 -0.343
RESID 48 (Q): 1.880 -0.300 -0.437 -0.231 0.840 -0.382
RESID 49 (K): -2.312 -0.072 -0.421 -1.024 -0.319 -0.292
RESID 50 (D): 0.486 -0.167 0.652 0.119 -0.921 -0.178
RESID 51 (V): 0.846 0.018 0.558 -0.291 -0.632 0.626
RESID 52 (D): -0.622 0.090 ----- 0.603 -0.015 -0.343
RESID 53 (A): -3.897 -0.103 -0.237 0.367 1.310 0.220
RESID 54 (V): -3.234 -0.125 -0.226 -1.177 0.817 -1.526
RESID 55 (D): 1.265 -0.077 -0.302 0.054 1.092 0.292
RESID 56 (K): -3.891 -0.182 0.467 1.023 0.471 0.518
RESID 57 (V): -3.407 0.056 -0.798 -0.664 0.860 -1.643
RESID 58 (M): -2.348 0.238 1.227 -1.625 1.130 -0.749
RESID 59 (K): -1.274 0.110 ----- 0.157 0.695 -0.100
RESID 60 (E): 0.641 -0.126 ----- -0.040 0.743 -0.812
RESID 61 (L): -3.149 -0.128 -3.327 -1.260 0.238 -0.825
RESID 62 (D): -3.946 0.157 -0.913 -1.848 0.915 -1.243
RESID 63 (E): 1.145 0.148 ----- -1.733 0.258 -0.321
RESID 64 (N): 0.490 0.299 -1.167 -2.243 -0.868 0.469
RESID 65 (G): -0.779 ----- 0.156 2.442 ----- -0.865
RESID 66 (D): -5.129 0.335 0.451 -2.702 -0.347 -0.235
RESID 67 (G): 1.810 ----- -0.302 -0.052 ----- 0.254
RESID 68 (E): -0.790 -0.022 0.913 0.060 0.600 0.560
RESID 69 (V): -4.606 -0.505 0.912 0.565 -0.979 -0.061
RESID 70 (D): -6.727 0.019 -0.446 -0.906 -1.644 -1.545
RESID 71 (F): -0.731 -0.461 -0.505 1.185 0.126 0.166
RESID 72 (Q): -0.150 -0.034 -1.397 0.105 -0.236 -1.186
RESID 73 (E): -1.091 0.469 ----- -4.107 2.038 0.358
RESID 74 (Y): ----- -0.070 ----- -0.833 -0.884 -----
RESID 75 (V): 3.638 -0.189 -0.199 -0.725 -0.120 0.004
RESID 76 (V): 1.189 -0.116 1.435 0.971 0.284 0.298
RESID 77 (L): 1.363 0.146 0.885 0.314 -0.294 -0.512
RESID 78 (V): 3.153 -0.289 2.307 1.096 0.443 0.096
RESID 79 (A): 2.564 -0.052 -0.248 0.645 -0.501 0.465
RESID 80 (A): -0.935 0.185 2.598 0.210 -0.380 -0.950
RESID 81 (L): 0.283 0.281 -1.104 -0.575 0.799 0.133
RESID 82 (T): 3.620 0.846 0.315 1.926 -0.335 0.217
RESID 83 (V): 1.742 -0.117 0.638 1.710 0.362 -0.366
RESID 84 (A): -1.703 0.270 0.831 -0.258 -0.823 -1.033
RESID 85 (M): 4.473 -0.422 ----- 1.592 1.097 -0.097
RESID 86 (N): 0.179 -0.677 -0.634 1.748 2.002 -0.404
RESID 87 (N): -2.535 -0.148 -0.429 -0.870 -1.111 -0.909
RESID 88 (F): -0.475 0.215 -0.036 -1.964 0.697 -0.137
RESID 89 (F): -3.827 -0.045 -0.382 -2.168 1.549 -0.264
RESID 90 (W): -0.446 0.224 -1.155 -2.225 1.135 0.096
RESID 91 (E): 4.250 0.274 -0.745 -0.573 -0.286 0.287
RESID 92 (N): 0.859 0.125 0.835 0.581 1.551 0.083
DATA CS_STAT_INFO N RMS: 2.496 ppm Count: 85 Average Difference: 0.683 +/- 2.415 ppm
DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 96 Average Difference: 0.020 +/- 0.269 ppm
DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 72 Average Difference: 0.008 +/- 1.034 ppm
DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 91 Average Difference: 0.155 +/- 1.226 ppm
DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 86 Average Difference: -0.219 +/- 0.942 ppm
DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 85 Average Difference: 0.184 +/- 0.647 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 116.908 0.346
RESID 2 (S): HA 4.737 4.737 4.507 0.230
RESID 2 (S): C 175.320 175.320 175.519 -0.199
RESID 2 (S): CA 57.476 57.476 57.646 -0.170
RESID 2 (S): CB 64.594 64.594 64.301 0.293
RESID 2 (S): H 8.686 8.686 8.494 0.192
RESID 3 (E): N 124.640 124.640 122.671 1.969
RESID 3 (E): HA 4.108 4.108 3.996 0.112
RESID 3 (E): C 178.972 178.972 178.413 0.559
RESID 3 (E): CA 60.375 60.375 60.396 -0.021
RESID 3 (E): CB 29.744 29.744 29.043 0.701
RESID 3 (E): H 9.242 9.242 8.911 0.331
RESID 4 (L): N 119.682 119.682 119.167 0.515
RESID 4 (L): HA 3.952 3.952 4.061 -0.109
RESID 4 (L): C 178.027 178.027 179.085 -1.058
RESID 4 (L): CA 58.179 58.179 58.570 -0.391
RESID 4 (L): CB 42.308 42.308 40.941 1.367
RESID 4 (L): H 8.952 8.952 8.371 0.581
RESID 5 (E): N 118.542 118.542 118.705 -0.163
RESID 5 (E): HA 3.792 3.792 4.007 -0.215
RESID 5 (E): C 178.389 178.389 179.036 -0.647
RESID 5 (E): CA 60.051 60.051 60.090 -0.039
RESID 5 (E): CB 29.983 29.983 29.220 0.763
RESID 5 (E): H 7.968 7.968 8.477 -0.509
RESID 6 (T): N 114.278 114.278 117.588 -3.310
RESID 6 (T): HA 4.015 4.015 3.956 0.059
RESID 6 (T): C 176.990 176.990 176.895 0.095
RESID 6 (T): CA 66.450 66.450 66.519 -0.069
RESID 6 (T): CB 68.637 68.637 68.684 -0.047
RESID 6 (T): H 8.177 8.177 8.655 -0.478
RESID 7 (A): N 126.659 126.659 126.194 0.465
RESID 7 (A): HA 4.163 4.163 4.094 0.069
RESID 7 (A): C 179.338 179.338 179.625 -0.287
RESID 7 (A): CA 55.815 55.815 55.273 0.542
RESID 7 (A): CB 18.184 18.184 18.354 -0.170
RESID 7 (A): H 8.166 8.166 8.985 -0.819
RESID 8 (M): N 117.727 117.727 117.215 0.512
RESID 8 (M): HA 3.731 3.731 4.350 -0.619
RESID 8 (M): C 178.071 178.071 179.082 -1.011
RESID 8 (M): CA 60.447 60.447 57.108 3.339
RESID 8 (M): CB 34.928 34.928 31.203 3.725
RESID 8 (M): H 8.090 8.090 8.485 -0.395
RESID 9 (E): N 117.303 117.303 119.835 -2.532
RESID 9 (E): HA 3.907 3.907 4.045 -0.138
RESID 9 (E): C 179.261 179.261 179.369 -0.108
RESID 9 (E): CA 60.030 60.030 59.709 0.321
RESID 9 (E): CB 29.499 29.499 29.167 0.332
RESID 9 (E): H 8.603 8.603 8.832 -0.229
RESID 10 (T): N 117.583 117.583 117.598 -0.015
RESID 10 (T): HA 4.088 4.088 4.117 -0.029
RESID 10 (T): C 175.758 175.758 177.048 -1.290
RESID 10 (T): CA 67.439 67.439 66.538 0.901
RESID 10 (T): CB 68.014 68.014 68.390 -0.376
RESID 10 (T): H 8.483 8.483 8.716 -0.233
RESID 11 (L): N 119.623 119.623 122.193 -2.570
RESID 11 (L): HA 3.970 3.970 4.359 -0.389
RESID 11 (L): C 178.935 178.935 179.515 -0.580
RESID 11 (L): CA 59.175 59.175 58.414 0.761
RESID 11 (L): CB 41.861 41.861 41.799 0.062
RESID 11 (L): H 8.013 8.013 8.436 -0.423
RESID 12 (I): N 119.751 119.751 120.288 -0.537
RESID 12 (I): HA 3.993 3.993 3.628 0.365
RESID 12 (I): C 177.717 177.717 178.241 -0.524
RESID 12 (I): CA 65.748 65.748 64.372 1.376
RESID 12 (I): CB 39.266 39.266 36.336 2.930
RESID 12 (I): H 7.708 7.708 8.643 -0.935
RESID 13 (N): N 121.260 121.260 119.237 2.023
RESID 13 (N): HA 4.567 4.567 4.565 0.002
RESID 13 (N): C 178.941 178.941 178.135 0.806
RESID 13 (N): CA 56.339 56.339 57.240 -0.901
RESID 13 (N): CB 38.094 38.094 38.592 -0.498
RESID 13 (N): H 9.125 9.125 8.645 0.480
RESID 14 (V): N 120.868 120.868 120.408 0.460
RESID 14 (V): HA 3.867 3.867 3.826 0.041
RESID 14 (V): C 177.827 177.827 177.925 -0.098
RESID 14 (V): CA 66.715 66.715 66.823 -0.109
RESID 14 (V): CB 31.902 31.902 31.405 0.496
RESID 14 (V): H 8.965 8.965 7.829 1.136
RESID 15 (F): N 117.672 117.672 121.867 -4.195
RESID 15 (F): HA 3.446 3.446 3.930 -0.484
RESID 15 (F): C 177.713 177.713 177.358 0.355
RESID 15 (F): CA 62.441 62.441 62.324 0.117
RESID 15 (F): CB 39.181 39.181 39.143 0.038
RESID 15 (F): H 6.968 6.968 8.994 -2.026
RESID 16 (H): N 115.122 115.122 121.523 -6.401
RESID 16 (H): HA 4.369 4.369 4.523 -0.154
RESID 16 (H): C 176.987 176.987 177.369 -0.382
RESID 16 (H): CA 58.413 58.413 58.858 -0.445
RESID 16 (H): CB 28.260 28.260 29.677 -1.417
RESID 16 (H): H 8.020 8.020 9.513 -1.493
RESID 17 (A): N 122.533 122.533 121.503 1.030
RESID 17 (A): HA 4.117 4.117 3.779 0.338
RESID 17 (A): CA 54.064 54.064 54.988 -0.924
RESID 17 (A): CB 17.908 17.908 17.934 -0.026
RESID 17 (A): H 8.282 8.282 8.717 -0.435
RESID 18 (H): N 113.127 113.127 116.824 -3.697
RESID 18 (H): HA 4.408 4.408 4.205 0.203
RESID 18 (H): CA 57.248 57.248 59.770 -2.522
RESID 18 (H): CB 31.262 31.262 29.717 1.545
RESID 18 (H): H 7.124 7.124 8.583 -1.459
RESID 19 (S): HA 3.963 3.963 4.239 -0.276
RESID 19 (S): CA 59.969 59.969 62.361 -2.392
RESID 19 (S): CB 62.416 62.416 62.566 -0.150
RESID 20 (G): N 107.243 107.243 108.575 -1.332
RESID 20 (G): CA 46.114 46.114 47.106 -0.992
RESID 20 (G): H 7.915 7.915 8.172 -0.257
RESID 21 (K): HA 3.957 3.957 4.023 -0.066
RESID 21 (K): CA 58.045 58.045 58.450 -0.405
RESID 21 (K): CB 31.937 31.937 31.559 0.378
RESID 22 (E): HA 4.042 4.042 4.129 -0.087
RESID 22 (E): CA 58.755 58.755 58.329 0.426
RESID 22 (E): CB 30.184 30.184 30.523 -0.339
RESID 23 (G): N 111.113 111.113 106.147 4.966
RESID 23 (G): CA 46.790 46.790 44.716 2.074
RESID 23 (G): H 8.435 8.435 8.368 0.067
RESID 24 (D): N 123.994 123.994 121.051 2.943
RESID 24 (D): HA 4.496 4.496 4.744 -0.248
RESID 24 (D): CA 54.286 54.286 52.833 1.453
RESID 24 (D): CB 42.002 42.002 42.745 -0.743
RESID 24 (D): H 8.501 8.501 7.776 0.725
RESID 25 (K): HA 4.442 4.442 4.231 0.211
RESID 25 (K): CA 56.523 56.523 58.300 -1.777
RESID 25 (K): CB 33.271 33.271 32.959 0.312
RESID 26 (Y): N 119.967 119.967 113.841 6.126
RESID 26 (Y): HA 4.792 4.792 5.233 -0.441
RESID 26 (Y): CA 57.019 57.019 55.969 1.050
RESID 26 (Y): CB 38.431 38.431 38.728 -0.297
RESID 26 (Y): H 8.712 8.712 8.378 0.334
RESID 27 (K): HA 5.299 5.299 4.993 0.306
RESID 27 (K): C 174.308 174.308 173.319 0.989
RESID 27 (K): CA 54.365 54.365 55.106 -0.741
RESID 27 (K): CB 37.394 37.394 37.687 -0.293
RESID 28 (L): N 121.194 121.194 121.935 -0.741
RESID 28 (L): HA 4.720 4.720 4.718 0.002
RESID 28 (L): C 178.895 178.895 174.523 4.372
RESID 28 (L): CA 52.968 52.968 53.215 -0.247
RESID 28 (L): CB 46.211 46.211 46.126 0.085
RESID 28 (L): H 8.632 8.632 8.686 -0.054
RESID 29 (S): N 119.705 119.705 119.769 -0.064
RESID 29 (S): HA 4.987 4.987 4.824 0.163
RESID 29 (S): C 175.742 175.742 174.820 0.922
RESID 29 (S): CA 57.873 57.873 56.937 0.936
RESID 29 (S): CB 64.531 64.531 64.717 -0.186
RESID 29 (S): H 8.901 8.901 9.024 -0.123
RESID 30 (K): N 124.208 124.208 123.079 1.129
RESID 30 (K): HA 3.814 3.814 4.101 -0.287
RESID 30 (K): C 178.469 178.469 178.180 0.289
RESID 30 (K): CA 61.433 61.433 58.465 2.968
RESID 30 (K): CB 32.269 32.269 31.520 0.749
RESID 30 (K): H 8.836 8.836 9.048 -0.212
RESID 31 (K): N 119.570 119.570 119.788 -0.218
RESID 31 (K): HA 4.046 4.046 4.050 -0.004
RESID 31 (K): C 179.409 179.409 178.422 0.987
RESID 31 (K): CA 59.223 59.223 59.325 -0.102
RESID 31 (K): CB 32.386 32.386 31.632 0.754
RESID 31 (K): H 8.597 8.597 7.986 0.611
RESID 32 (E): N 119.551 119.551 119.881 -0.330
RESID 32 (E): HA 4.046 4.046 4.165 -0.119
RESID 32 (E): CA 58.998 58.998 58.397 0.602
RESID 32 (E): CB 28.470 28.470 29.363 -0.893
RESID 32 (E): H 7.442 7.442 7.767 -0.325
RESID 33 (L): N 121.725 121.725 121.305 0.420
RESID 33 (L): HA 4.068 4.068 3.951 0.117
RESID 33 (L): C 177.279 177.279 178.502 -1.223
RESID 33 (L): CA 57.396 57.396 58.295 -0.899
RESID 33 (L): CB 40.585 40.585 41.520 -0.935
RESID 33 (L): H 8.579 8.579 7.972 0.607
RESID 34 (K): N 120.543 120.543 118.579 1.964
RESID 34 (K): HA 3.636 3.636 3.970 -0.334
RESID 34 (K): C 177.868 177.868 179.235 -1.367
RESID 34 (K): CA 60.704 60.704 60.323 0.381
RESID 34 (K): CB 31.870 31.870 32.272 -0.402
RESID 34 (K): H 8.618 8.618 7.659 0.960
RESID 35 (E): N 117.340 117.340 119.742 -2.402
RESID 35 (E): HA 4.007 4.007 4.036 -0.029
RESID 35 (E): C 179.008 179.008 179.254 -0.246
RESID 35 (E): CA 59.366 59.366 59.328 0.038
RESID 35 (E): CB 29.195 29.195 29.700 -0.505
RESID 35 (E): H 7.713 7.713 7.542 0.171
RESID 36 (L): N 122.745 122.745 123.115 -0.370
RESID 36 (L): HA 4.013 4.013 3.945 0.068
RESID 36 (L): C 178.646 178.646 177.967 0.679
RESID 36 (L): CA 58.376 58.376 58.118 0.258
RESID 36 (L): CB 41.888 41.888 41.501 0.387
RESID 36 (L): H 8.150 8.150 8.771 -0.621
RESID 37 (L): N 118.881 118.881 119.723 -0.842
RESID 37 (L): HA 3.748 3.748 3.876 -0.128
RESID 37 (L): CA 58.361 58.361 58.417 -0.056
RESID 37 (L): CB 41.413 41.413 41.749 -0.336
RESID 37 (L): H 8.495 8.495 8.788 -0.293
RESID 38 (Q): N 115.311 115.311 117.093 -1.782
RESID 38 (Q): HA 3.789 3.789 4.040 -0.251
RESID 38 (Q): C 177.826 177.826 178.358 -0.532
RESID 38 (Q): CA 58.860 58.860 58.704 0.156
RESID 38 (Q): CB 28.321 28.321 28.064 0.257
RESID 38 (Q): H 8.348 8.348 7.944 0.404
RESID 39 (T): N 112.151 112.151 117.286 -5.135
RESID 39 (T): HA 4.186 4.186 4.129 0.057
RESID 39 (T): C 177.166 177.166 177.164 0.002
RESID 39 (T): CA 65.284 65.284 66.662 -1.378
RESID 39 (T): CB 69.179 69.179 68.534 0.645
RESID 39 (T): H 7.872 7.872 8.507 -0.635
RESID 40 (E): N 119.602 119.602 120.875 -1.273
RESID 40 (E): HA 4.366 4.366 4.324 0.042
RESID 40 (E): C 178.228 178.228 178.262 -0.034
RESID 40 (E): CA 58.623 58.623 58.306 0.317
RESID 40 (E): CB 30.934 30.934 30.062 0.872
RESID 40 (E): H 8.713 8.713 8.516 0.197
RESID 41 (L): N 118.018 118.018 121.192 -3.174
RESID 41 (L): HA 5.132 5.132 4.771 0.361
RESID 41 (L): C 176.993 176.993 176.987 0.006
RESID 41 (L): CA 52.819 52.819 53.730 -0.911
RESID 41 (L): CB 41.962 41.962 41.068 0.894
RESID 41 (L): H 8.243 8.243 8.437 -0.194
RESID 42 (S): N 114.483 114.483 117.593 -3.110
RESID 42 (S): HA 3.950 3.950 4.308 -0.358
RESID 42 (S): C 176.651 176.651 176.873 -0.222
RESID 42 (S): CA 62.225 62.225 62.439 -0.214
RESID 42 (S): CB 62.675 62.675 62.883 -0.208
RESID 42 (S): H 7.019 7.019 7.819 -0.800
RESID 43 (G): N 109.381 109.381 109.079 0.302
RESID 43 (G): C 176.476 176.476 175.955 0.521
RESID 43 (G): CA 47.019 47.019 46.938 0.081
RESID 43 (G): H 8.666 8.666 8.800 -0.134
RESID 44 (F): N 124.390 124.390 120.759 3.631
RESID 44 (F): HA 4.327 4.327 4.288 0.039
RESID 44 (F): C 176.516 176.516 177.163 -0.647
RESID 44 (F): CA 60.094 60.094 61.317 -1.223
RESID 44 (F): CB 39.224 39.224 38.971 0.253
RESID 44 (F): H 8.226 8.226 7.671 0.555
RESID 45 (L): N 117.156 117.156 121.879 -4.723
RESID 45 (L): HA 3.418 3.418 3.988 -0.570
RESID 45 (L): C 179.673 179.673 177.870 1.803
RESID 45 (L): CA 57.522 57.522 57.841 -0.319
RESID 45 (L): CB 40.614 40.614 41.700 -1.086
RESID 45 (L): H 8.627 8.627 9.088 -0.461
RESID 46 (D): N 117.663 117.663 118.480 -0.817
RESID 46 (D): HA 4.345 4.345 4.307 0.038
RESID 46 (D): C 177.844 177.844 178.647 -0.803
RESID 46 (D): CA 56.784 56.784 57.461 -0.677
RESID 46 (D): CB 41.130 41.130 40.823 0.307
RESID 46 (D): H 7.933 7.933 8.649 -0.716
RESID 47 (A): N 119.795 119.795 121.931 -2.136
RESID 47 (A): HA 4.203 4.203 4.164 0.039
RESID 47 (A): C 179.300 179.300 178.581 0.719
RESID 47 (A): CA 53.362 53.362 54.540 -1.178
RESID 47 (A): CB 19.011 19.011 19.103 -0.092
RESID 47 (A): H 7.380 7.380 7.675 -0.295
RESID 48 (Q): N 115.955 115.955 116.927 -0.972
RESID 48 (Q): HA 4.270 4.270 4.456 -0.186
RESID 48 (Q): C 175.355 175.355 175.867 -0.512
RESID 48 (Q): CA 54.026 54.026 54.672 -0.646
RESID 48 (Q): CB 28.560 28.560 27.378 1.182
RESID 48 (Q): H 7.369 7.369 8.155 -0.786
RESID 49 (K): N 119.402 119.402 120.188 -0.786
RESID 49 (K): HA 4.016 4.016 4.126 -0.110
RESID 49 (K): C 176.255 176.255 177.023 -0.768
RESID 49 (K): CA 58.184 58.184 58.858 -0.674
RESID 49 (K): CB 32.103 32.103 32.422 -0.319
RESID 49 (K): H 7.152 7.152 7.978 -0.826
RESID 50 (D): N 117.172 117.172 116.447 0.725
RESID 50 (D): HA 4.595 4.595 4.721 -0.126
RESID 50 (D): C 175.916 175.916 175.048 0.868
RESID 50 (D): CA 54.217 54.217 53.838 0.379
RESID 50 (D): CB 40.309 40.309 41.358 -1.049
RESID 50 (D): H 8.338 8.338 8.383 -0.045
RESID 51 (V): N 121.648 121.648 120.371 1.277
RESID 51 (V): HA 3.997 3.997 3.947 0.050
RESID 51 (V): C 177.128 177.128 176.842 0.286
RESID 51 (V): CA 62.404 62.404 62.170 0.234
RESID 51 (V): CB 31.921 31.921 32.514 -0.593
RESID 51 (V): H 7.604 7.604 7.358 0.246
RESID 52 (D): N 129.202 129.202 127.597 1.605
RESID 52 (D): HA 4.273 4.273 4.308 -0.035
RESID 52 (D): CA 58.183 58.183 57.903 0.280
RESID 52 (D): CB 40.935 40.935 41.285 -0.350
RESID 52 (D): H 8.702 8.702 8.852 -0.150
RESID 53 (A): N 118.401 118.401 121.912 -3.511
RESID 53 (A): HA 4.012 4.012 4.151 -0.139
RESID 53 (A): C 179.448 179.448 179.641 -0.193
RESID 53 (A): CA 55.053 55.053 54.828 0.225
RESID 53 (A): CB 19.364 19.364 18.106 1.258
RESID 53 (A): H 8.478 8.478 8.410 0.068
RESID 54 (V): N 115.050 115.050 118.655 -3.605
RESID 54 (V): HA 3.542 3.542 3.679 -0.137
RESID 54 (V): C 177.000 177.000 177.206 -0.206
RESID 54 (V): CA 65.220 65.220 65.934 -0.714
RESID 54 (V): CB 32.059 32.059 31.601 0.458
RESID 54 (V): H 6.988 6.988 7.596 -0.608
RESID 55 (D): N 120.834 120.834 118.719 2.115
RESID 55 (D): HA 4.278 4.278 4.352 -0.074
RESID 55 (D): C 178.307 178.307 178.415 -0.108
RESID 55 (D): CA 57.623 57.623 57.770 -0.147
RESID 55 (D): CB 41.777 41.777 40.574 1.203
RESID 55 (D): H 8.157 8.157 8.001 0.156
RESID 56 (K): N 115.672 115.672 119.725 -4.053
RESID 56 (K): HA 3.888 3.888 4.082 -0.194
RESID 56 (K): C 179.372 179.372 179.240 0.132
RESID 56 (K): CA 59.608 59.608 58.891 0.717
RESID 56 (K): CB 32.378 32.378 32.088 0.290
RESID 56 (K): H 8.348 8.348 7.582 0.766
RESID 57 (V): N 118.238 118.238 121.659 -3.421
RESID 57 (V): HA 3.729 3.729 3.815 -0.086
RESID 57 (V): C 177.541 177.541 178.626 -1.085
RESID 57 (V): CA 65.702 65.702 66.136 -0.434
RESID 57 (V): CB 31.918 31.918 30.988 0.929
RESID 57 (V): H 7.003 7.003 8.690 -1.687
RESID 58 (M): N 115.998 115.998 118.551 -2.553
RESID 58 (M): HA 4.313 4.313 4.073 0.240
RESID 58 (M): C 179.857 179.857 178.690 1.167
RESID 58 (M): CA 56.717 56.717 58.802 -2.085
RESID 58 (M): CB 32.366 32.366 31.438 0.928
RESID 58 (M): H 7.836 7.836 8.757 -0.921
RESID 59 (K): N 119.682 119.682 120.925 -1.243
RESID 59 (K): HA 4.088 4.088 4.027 0.061
RESID 59 (K): CA 59.442 59.442 59.251 0.191
RESID 59 (K): CB 32.504 32.504 31.929 0.575
RESID 59 (K): H 8.619 8.619 8.806 -0.187
RESID 60 (E): N 119.917 119.917 120.620 -0.703
RESID 60 (E): HA 3.936 3.936 3.993 -0.057
RESID 60 (E): CA 59.240 59.240 59.623 -0.383
RESID 60 (E): CB 30.089 30.089 29.513 0.576
RESID 60 (E): H 7.721 7.721 8.552 -0.831
RESID 61 (L): N 116.614 116.614 119.481 -2.867
RESID 61 (L): HA 4.023 4.023 4.037 -0.014
RESID 61 (L): C 175.845 175.845 178.857 -3.012
RESID 61 (L): CA 56.515 56.515 58.257 -1.742
RESID 61 (L): CB 41.218 41.218 41.293 -0.075
RESID 61 (L): H 7.429 7.429 7.963 -0.534
RESID 62 (D): N 116.147 116.147 118.648 -2.501
RESID 62 (D): HA 4.523 4.523 4.374 0.149
RESID 62 (D): C 177.790 177.790 179.386 -1.596
RESID 62 (D): CA 55.426 55.426 57.233 -1.807
RESID 62 (D): CB 41.880 41.880 41.075 0.805
RESID 62 (D): H 7.423 7.423 7.978 -0.555
RESID 63 (E): N 119.660 119.660 119.291 0.369
RESID 63 (E): HA 4.136 4.136 4.050 0.086
RESID 63 (E): CA 57.377 57.377 58.795 -1.418
RESID 63 (E): CB 29.989 29.989 29.563 0.426
RESID 63 (E): H 7.837 7.837 8.828 -0.991
RESID 64 (N): N 118.376 118.376 117.558 0.818
RESID 64 (N): HA 4.862 4.862 4.736 0.126
RESID 64 (N): C 176.216 176.216 175.754 0.462
RESID 64 (N): CA 52.688 52.688 52.275 0.413
RESID 64 (N): CB 38.185 38.185 38.111 0.075
RESID 64 (N): H 8.012 8.012 8.606 -0.594
RESID 65 (G): N 107.248 107.248 107.812 -0.564
RESID 65 (G): C 173.971 173.971 174.602 -0.631
RESID 65 (G): CA 47.136 47.136 44.457 2.679
RESID 65 (G): H 7.989 7.989 7.990 -0.001
RESID 66 (D): N 116.989 116.989 121.059 -4.070
RESID 66 (D): HA 4.788 4.788 4.463 0.325
RESID 66 (D): C 177.289 177.289 176.508 0.781
RESID 66 (D): CA 54.166 54.166 56.241 -2.075
RESID 66 (D): CB 40.987 40.987 41.084 -0.097
RESID 66 (D): H 8.233 8.233 8.194 0.039
RESID 67 (G): N 108.642 108.642 107.557 1.085
RESID 67 (G): C 172.757 172.757 173.657 -0.900
RESID 67 (G): CA 45.216 45.216 45.408 -0.192
RESID 67 (G): H 8.274 8.274 8.494 -0.220
RESID 68 (E): N 118.614 118.614 118.345 0.269
RESID 68 (E): HA 4.955 4.955 4.616 0.339
RESID 68 (E): C 175.881 175.881 174.258 1.623
RESID 68 (E): CA 55.365 55.365 55.830 -0.465
RESID 68 (E): CB 33.488 33.488 32.510 0.978
RESID 68 (E): H 8.404 8.404 7.769 0.635
RESID 69 (V): N 117.572 117.572 120.845 -3.273
RESID 69 (V): HA 4.765 4.765 4.811 -0.046
RESID 69 (V): C 174.820 174.820 173.653 1.167
RESID 69 (V): CA 59.951 59.951 59.933 0.018
RESID 69 (V): CB 34.352 34.352 35.497 -1.145
RESID 69 (V): H 9.167 9.167 9.193 -0.026
RESID 70 (D): N 122.616 122.616 127.283 -4.667
RESID 70 (D): HA 5.214 5.214 5.095 0.119
RESID 70 (D): C 175.822 175.822 176.346 -0.524
RESID 70 (D): CA 51.376 51.376 52.582 -1.206
RESID 70 (D): CB 42.192 42.192 43.720 -1.528
RESID 70 (D): H 8.292 8.292 8.294 -0.002
RESID 71 (F): N 119.243 119.243 119.342 -0.099
RESID 71 (F): HA 2.751 2.751 3.455 -0.704
RESID 71 (F): C 176.387 176.387 176.979 -0.592
RESID 71 (F): CA 62.965 62.965 61.502 1.463
RESID 71 (F): CB 39.141 39.141 39.208 -0.067
RESID 71 (F): H 8.889 8.889 8.604 0.285
RESID 72 (Q): N 116.655 116.655 117.147 -0.492
RESID 72 (Q): HA 3.708 3.708 3.754 -0.046
RESID 72 (Q): C 177.102 177.102 178.360 -1.258
RESID 72 (Q): CA 59.275 59.275 59.255 0.020
RESID 72 (Q): CB 28.167 28.167 28.512 -0.345
RESID 72 (Q): H 8.021 8.021 9.479 -1.458
RESID 73 (E): N 119.195 119.195 120.338 -1.143
RESID 73 (E): HA 4.493 4.493 3.983 0.510
RESID 73 (E): CA 55.179 55.179 59.214 -4.035
RESID 73 (E): CB 31.814 31.814 29.619 2.195
RESID 73 (E): H 8.066 8.066 8.186 -0.120
RESID 74 (Y): HA 4.086 4.086 4.139 -0.053
RESID 74 (Y): CA 60.497 60.497 60.974 -0.477
RESID 74 (Y): CB 37.826 37.826 38.549 -0.723
RESID 75 (V): N 120.072 120.072 116.464 3.608
RESID 75 (V): HA 2.983 2.983 3.058 -0.075
RESID 75 (V): C 177.295 177.295 177.154 0.141
RESID 75 (V): CA 65.692 65.692 66.116 -0.424
RESID 75 (V): CB 30.618 30.618 30.964 -0.346
RESID 75 (V): H 8.291 8.291 8.257 0.034
RESID 76 (V): N 121.367 121.367 121.558 -0.191
RESID 76 (V): HA 3.520 3.520 3.627 -0.107
RESID 76 (V): C 178.847 178.847 177.970 0.877
RESID 76 (V): CA 66.553 66.553 65.602 0.951
RESID 76 (V): CB 31.388 31.388 30.864 0.523
RESID 76 (V): H 7.571 7.571 8.001 -0.430
RESID 77 (L): N 123.054 123.054 121.332 1.722
RESID 77 (L): HA 4.129 4.129 3.945 0.184
RESID 77 (L): C 179.065 179.065 178.220 0.845
RESID 77 (L): CA 58.492 58.492 58.262 0.230
RESID 77 (L): CB 41.296 41.296 41.570 -0.274
RESID 77 (L): H 7.360 7.360 8.310 -0.950
RESID 78 (V): N 119.163 119.163 116.325 2.838
RESID 78 (V): HA 3.273 3.273 3.564 -0.291
RESID 78 (V): C 180.217 180.217 177.911 2.306
RESID 78 (V): CA 67.270 67.270 65.495 1.775
RESID 78 (V): CB 31.181 31.181 30.151 1.030
RESID 78 (V): H 8.192 8.192 7.803 0.389
RESID 79 (A): N 125.884 125.884 124.382 1.502
RESID 79 (A): HA 3.797 3.797 3.771 0.026
RESID 79 (A): C 178.708 178.708 178.834 -0.126
RESID 79 (A): CA 55.891 55.891 55.250 0.641
RESID 79 (A): CB 17.363 17.363 17.823 -0.460
RESID 79 (A): H 9.067 9.067 8.732 0.335
RESID 80 (A): N 121.108 121.108 121.591 -0.483
RESID 80 (A): HA 4.124 4.124 3.916 0.208
RESID 80 (A): C 182.175 182.175 179.623 2.552
RESID 80 (A): CA 55.423 55.423 55.203 0.221
RESID 80 (A): CB 17.669 17.669 18.032 -0.363
RESID 80 (A): H 7.776 7.776 8.595 -0.819
RESID 81 (L): N 118.519 118.519 117.999 0.520
RESID 81 (L): HA 4.118 4.118 3.860 0.258
RESID 81 (L): C 177.959 177.959 179.274 -1.315
RESID 81 (L): CA 57.489 57.489 57.979 -0.490
RESID 81 (L): CB 42.169 42.169 41.598 0.571
RESID 81 (L): H 8.097 8.097 7.734 0.363
RESID 82 (T): N 119.572 119.572 116.991 2.581
RESID 82 (T): HA 3.777 3.777 3.474 0.303
RESID 82 (T): C 176.911 176.911 176.670 0.241
RESID 82 (T): CA 68.058 68.058 67.208 0.850
RESID 82 (T): CB 67.402 67.402 68.566 -1.164
RESID 82 (T): H 8.537 8.537 8.333 0.204
RESID 83 (V): N 123.805 123.805 121.777 2.028
RESID 83 (V): HA 3.730 3.730 3.619 0.111
RESID 83 (V): C 177.787 177.787 177.176 0.611
RESID 83 (V): CA 67.394 67.394 66.013 1.381
RESID 83 (V): CB 31.691 31.691 31.571 0.120
RESID 83 (V): H 8.283 8.283 8.685 -0.402
RESID 84 (A): N 121.134 121.134 122.246 -1.112
RESID 84 (A): HA 4.236 4.236 3.923 0.313
RESID 84 (A): C 180.511 180.511 179.608 0.903
RESID 84 (A): CA 55.175 55.175 55.247 -0.072
RESID 84 (A): CB 17.427 17.427 18.314 -0.887
RESID 84 (A): H 7.466 7.466 8.393 -0.927
RESID 85 (M): N 121.755 121.755 118.554 3.201
RESID 85 (M): HA 3.796 3.796 4.407 -0.611
RESID 85 (M): CA 59.656 59.656 57.273 2.383
RESID 85 (M): CB 33.653 33.653 32.538 1.115
RESID 85 (M): H 8.549 8.549 8.774 -0.225
RESID 86 (N): N 119.410 119.410 118.082 1.328
RESID 86 (N): HA 4.152 4.152 3.690 0.462
RESID 86 (N): C 176.834 176.834 177.412 -0.578
RESID 86 (N): CA 58.062 58.062 56.483 1.579
RESID 86 (N): CB 39.930 39.930 38.201 1.729
RESID 86 (N): H 8.615 8.615 8.891 -0.276
RESID 87 (N): N 117.077 117.077 119.486 -2.409
RESID 87 (N): HA 4.446 4.446 4.555 -0.109
RESID 87 (N): C 176.906 176.906 177.219 -0.313
RESID 87 (N): CA 55.602 55.602 56.259 -0.657
RESID 87 (N): CB 37.576 37.576 38.288 -0.712
RESID 87 (N): H 8.286 8.286 8.362 -0.076
RESID 88 (F): N 119.698 119.698 118.866 0.832
RESID 88 (F): HA 4.478 4.478 4.214 0.264
RESID 88 (F): C 177.057 177.057 178.212 -1.155
RESID 88 (F): CA 59.546 59.546 61.224 -1.677
RESID 88 (F): CB 39.611 39.611 38.468 1.143
RESID 88 (F): H 7.909 7.909 7.699 0.210
RESID 89 (F): N 116.219 116.219 119.326 -3.107
RESID 89 (F): HA 4.210 4.210 3.977 0.233
RESID 89 (F): C 177.637 177.637 177.591 0.046
RESID 89 (F): CA 58.752 58.752 60.424 -1.672
RESID 89 (F): CB 39.781 39.781 37.273 2.508
RESID 89 (F): H 8.049 8.049 7.379 0.670
RESID 90 (W): N 117.712 117.712 117.611 0.101
RESID 90 (W): HA 4.528 4.528 4.532 -0.004
RESID 90 (W): C 176.741 176.741 178.856 -2.115
RESID 90 (W): CA 58.109 58.109 59.023 -0.914
RESID 90 (W): CB 29.720 29.720 29.508 0.212
RESID 90 (W): H 8.257 8.257 7.657 0.600
RESID 91 (E): N 120.493 120.493 118.164 2.329
RESID 91 (E): HA 4.428 4.428 4.150 0.278
RESID 91 (E): C 176.393 176.393 177.049 -0.656
RESID 91 (E): CA 57.193 57.193 58.151 -0.958
RESID 91 (E): CB 29.850 29.850 29.939 -0.089
RESID 91 (E): H 7.988 7.988 8.143 -0.155
RESID 92 (N): N 119.006 119.006 119.472 -0.466
RESID 92 (N): HA 4.787 4.787 4.597 0.190
RESID 92 (N): C 174.284 174.284 173.945 0.339
RESID 92 (N): CA 53.198 53.198 54.369 -1.171
RESID 92 (N): CB 39.233 39.233 38.235 0.998
RESID 92 (N): H 8.203 8.203 8.485 -0.282
N HA C CA CB H
RESID 3 (E): 1.969 0.112 0.559 -0.021 0.701 0.331
RESID 4 (L): 0.515 -0.109 -1.058 -0.391 1.367 0.581
RESID 5 (E): -0.163 -0.215 -0.647 -0.039 0.763 -0.509
RESID 6 (T): -3.310 0.059 0.095 -0.069 -0.047 -0.478
RESID 7 (A): 0.465 0.069 -0.287 0.542 -0.170 -0.819
RESID 8 (M): 0.512 -0.619 -1.011 3.339 3.725 -0.395
RESID 9 (E): -2.532 -0.138 -0.108 0.321 0.332 -0.229
RESID 10 (T): -0.015 -0.029 -1.290 0.901 -0.376 -0.233
RESID 11 (L): -2.570 -0.389 -0.580 0.761 0.062 -0.423
RESID 12 (I): -0.537 0.365 -0.524 1.376 2.930 -0.935
RESID 13 (N): 2.023 0.002 0.806 -0.901 -0.498 0.480
RESID 14 (V): 0.460 0.041 -0.098 -0.109 0.496 1.136
RESID 15 (F): -4.195 -0.484 0.355 0.117 0.038 -2.026
RESID 16 (H): -6.401 -0.154 -0.382 -0.445 -1.417 -1.493
RESID 17 (A): 1.030 0.338 ----- -0.924 -0.026 -0.435
RESID 18 (H): -3.697 0.203 ----- -2.522 1.545 -1.459
RESID 19 (S): ----- -0.276 ----- -2.392 -0.150 -----
RESID 20 (G): -1.332 ----- ----- -0.992 ----- -0.257
RESID 21 (K): ----- -0.066 ----- -0.405 0.378 -----
RESID 22 (E): ----- -0.087 ----- 0.426 -0.339 -----
RESID 23 (G): 4.966 ----- ----- 2.074 ----- 0.067
RESID 24 (D): 2.943 -0.248 ----- 1.453 -0.743 0.725
RESID 25 (K): ----- 0.211 ----- -1.777 0.312 -----
RESID 26 (Y): 6.126 -0.441 ----- 1.050 -0.297 0.334
RESID 27 (K): ----- 0.306 0.989 -0.741 -0.293 -----
RESID 28 (L): -0.741 0.002 4.372 -0.247 0.085 -0.054
RESID 29 (S): -0.064 0.163 0.922 0.936 -0.186 -0.123
RESID 30 (K): 1.129 -0.287 0.289 2.968 0.749 -0.212
RESID 31 (K): -0.218 -0.004 0.987 -0.102 0.754 0.611
RESID 32 (E): -0.330 -0.119 ----- 0.602 -0.893 -0.325
RESID 33 (L): 0.420 0.117 -1.223 -0.899 -0.935 0.607
RESID 34 (K): 1.964 -0.334 -1.367 0.381 -0.402 0.960
RESID 35 (E): -2.402 -0.029 -0.246 0.038 -0.505 0.171
RESID 36 (L): -0.370 0.068 0.679 0.258 0.387 -0.621
RESID 37 (L): -0.842 -0.128 ----- -0.056 -0.336 -0.293
RESID 38 (Q): -1.782 -0.251 -0.532 0.156 0.257 0.404
RESID 39 (T): -5.135 0.057 0.002 -1.378 0.645 -0.635
RESID 40 (E): -1.273 0.042 -0.034 0.317 0.872 0.197
RESID 41 (L): -3.174 0.361 0.006 -0.911 0.894 -0.194
RESID 42 (S): -3.110 -0.358 -0.222 -0.214 -0.208 -0.800
RESID 43 (G): 0.302 ----- 0.521 0.081 ----- -0.134
RESID 44 (F): 3.631 0.039 -0.647 -1.223 0.253 0.555
RESID 45 (L): -4.723 -0.570 1.803 -0.319 -1.086 -0.461
RESID 46 (D): -0.817 0.038 -0.803 -0.677 0.307 -0.716
RESID 47 (A): -2.136 0.039 0.719 -1.178 -0.092 -0.295
RESID 48 (Q): -0.972 -0.186 -0.512 -0.646 1.182 -0.786
RESID 49 (K): -0.786 -0.110 -0.768 -0.674 -0.319 -0.826
RESID 50 (D): 0.725 -0.126 0.868 0.379 -1.049 -0.045
RESID 51 (V): 1.277 0.050 0.286 0.234 -0.593 0.246
RESID 52 (D): 1.605 -0.035 ----- 0.280 -0.350 -0.150
RESID 53 (A): -3.511 -0.139 -0.193 0.225 1.258 0.068
RESID 54 (V): -3.605 -0.137 -0.206 -0.714 0.458 -0.608
RESID 55 (D): 2.115 -0.074 -0.108 -0.147 1.203 0.156
RESID 56 (K): -4.053 -0.194 0.132 0.717 0.290 0.766
RESID 57 (V): -3.421 -0.086 -1.085 -0.434 0.929 -1.687
RESID 58 (M): -2.553 0.240 1.167 -2.085 0.928 -0.921
RESID 59 (K): -1.243 0.061 ----- 0.191 0.575 -0.187
RESID 60 (E): -0.703 -0.057 ----- -0.383 0.576 -0.831
RESID 61 (L): -2.867 -0.014 -3.012 -1.742 -0.075 -0.534
RESID 62 (D): -2.501 0.149 -1.596 -1.807 0.805 -0.555
RESID 63 (E): 0.369 0.086 ----- -1.418 0.426 -0.991
RESID 64 (N): 0.818 0.126 0.462 0.413 0.075 -0.594
RESID 65 (G): -0.564 ----- -0.631 2.679 ----- -0.001
RESID 66 (D): -4.070 0.325 0.781 -2.075 -0.097 0.039
RESID 67 (G): 1.085 ----- -0.900 -0.192 ----- -0.220
RESID 68 (E): 0.269 0.339 1.623 -0.465 0.978 0.635
RESID 69 (V): -3.273 -0.046 1.167 0.018 -1.145 -0.026
RESID 70 (D): -4.667 0.119 -0.524 -1.206 -1.528 -0.002
RESID 71 (F): -0.099 -0.704 -0.592 1.463 -0.067 0.285
RESID 72 (Q): -0.492 -0.046 -1.258 0.020 -0.345 -1.458
RESID 73 (E): -1.143 0.510 ----- -4.035 2.195 -0.120
RESID 74 (Y): ----- -0.053 ----- -0.477 -0.723 -----
RESID 75 (V): 3.608 -0.075 0.141 -0.424 -0.346 0.034
RESID 76 (V): -0.191 -0.107 0.877 0.951 0.523 -0.430
RESID 77 (L): 1.722 0.184 0.845 0.230 -0.274 -0.950
RESID 78 (V): 2.838 -0.291 2.306 1.775 1.030 0.389
RESID 79 (A): 1.502 0.026 -0.126 0.641 -0.460 0.335
RESID 80 (A): -0.483 0.208 2.552 0.221 -0.363 -0.819
RESID 81 (L): 0.520 0.258 -1.315 -0.490 0.571 0.363
RESID 82 (T): 2.581 0.303 0.241 0.850 -1.164 0.204
RESID 83 (V): 2.028 0.111 0.611 1.381 0.120 -0.402
RESID 84 (A): -1.112 0.313 0.903 -0.072 -0.887 -0.927
RESID 85 (M): 3.201 -0.611 ----- 2.383 1.115 -0.225
RESID 86 (N): 1.328 0.462 -0.578 1.579 1.729 -0.276
RESID 87 (N): -2.409 -0.109 -0.313 -0.657 -0.712 -0.076
RESID 88 (F): 0.832 0.264 -1.155 -1.677 1.143 0.210
RESID 89 (F): -3.107 0.233 0.046 -1.672 2.508 0.670
RESID 90 (W): 0.101 -0.004 -2.115 -0.914 0.212 0.600
RESID 91 (E): 2.329 0.278 -0.656 -0.958 -0.089 -0.155
RESID 92 (N): -0.466 0.190 0.339 -1.171 0.998 -0.282
DATA CS_STAT_INFO N RMS: 2.417 ppm Count: 85 Average Difference: 0.477 +/- 2.383 ppm
DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 96 Average Difference: 0.007 +/- 0.242 ppm
DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 72 Average Difference: 0.006 +/- 1.093 ppm
DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 91 Average Difference: 0.120 +/- 1.202 ppm
DATA CS_STAT_INFO CB RMS: 0.941 ppm Count: 86 Average Difference: -0.237 +/- 0.916 ppm
DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 85 Average Difference: 0.203 +/- 0.605 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 116.661 0.593
RESID 2 (S): HA 4.737 4.737 4.471 0.266
RESID 2 (S): C 175.320 175.320 175.487 -0.167
RESID 2 (S): CA 57.476 57.476 57.562 -0.086
RESID 2 (S): CB 64.594 64.594 64.263 0.332
RESID 2 (S): H 8.686 8.686 7.724 0.962
RESID 3 (E): N 124.640 124.640 122.062 2.578
RESID 3 (E): HA 4.108 4.108 3.976 0.132
RESID 3 (E): C 178.972 178.972 178.339 0.633
RESID 3 (E): CA 60.375 60.375 60.266 0.109
RESID 3 (E): CB 29.744 29.744 29.025 0.719
RESID 3 (E): H 9.242 9.242 8.839 0.403
RESID 4 (L): N 119.682 119.682 119.136 0.546
RESID 4 (L): HA 3.952 3.952 4.027 -0.075
RESID 4 (L): C 178.027 178.027 179.000 -0.973
RESID 4 (L): CA 58.179 58.179 58.725 -0.546
RESID 4 (L): CB 42.308 42.308 41.004 1.304
RESID 4 (L): H 8.952 8.952 8.395 0.557
RESID 5 (E): N 118.542 118.542 118.859 -0.317
RESID 5 (E): HA 3.792 3.792 4.002 -0.210
RESID 5 (E): C 178.389 178.389 178.911 -0.522
RESID 5 (E): CA 60.051 60.051 60.030 0.021
RESID 5 (E): CB 29.983 29.983 29.209 0.774
RESID 5 (E): H 7.968 7.968 8.403 -0.435
RESID 6 (T): N 114.278 114.278 117.855 -3.577
RESID 6 (T): HA 4.015 4.015 4.057 -0.042
RESID 6 (T): C 176.990 176.990 176.807 0.183
RESID 6 (T): CA 66.450 66.450 67.099 -0.649
RESID 6 (T): CB 68.637 68.637 68.518 0.119
RESID 6 (T): H 8.177 8.177 8.603 -0.426
RESID 7 (A): N 126.659 126.659 126.124 0.535
RESID 7 (A): HA 4.163 4.163 4.147 0.016
RESID 7 (A): C 179.338 179.338 179.579 -0.241
RESID 7 (A): CA 55.815 55.815 55.113 0.702
RESID 7 (A): CB 18.184 18.184 18.347 -0.163
RESID 7 (A): H 8.166 8.166 9.070 -0.904
RESID 8 (M): N 117.727 117.727 117.411 0.316
RESID 8 (M): HA 3.731 3.731 4.291 -0.560
RESID 8 (M): C 178.071 178.071 179.029 -0.958
RESID 8 (M): CA 60.447 60.447 57.141 3.306
RESID 8 (M): CB 34.928 34.928 31.374 3.554
RESID 8 (M): H 8.090 8.090 8.794 -0.704
RESID 9 (E): N 117.303 117.303 120.368 -3.065
RESID 9 (E): HA 3.907 3.907 3.967 -0.060
RESID 9 (E): C 179.261 179.261 179.194 0.067
RESID 9 (E): CA 60.030 60.030 59.653 0.377
RESID 9 (E): CB 29.499 29.499 29.435 0.064
RESID 9 (E): H 8.603 8.603 9.028 -0.425
RESID 10 (T): N 117.583 117.583 117.572 0.011
RESID 10 (T): HA 4.088 4.088 4.058 0.030
RESID 10 (T): C 175.758 175.758 176.936 -1.178
RESID 10 (T): CA 67.439 67.439 67.280 0.159
RESID 10 (T): CB 68.014 68.014 68.635 -0.621
RESID 10 (T): H 8.483 8.483 8.420 0.063
RESID 11 (L): N 119.623 119.623 122.325 -2.702
RESID 11 (L): HA 3.970 3.970 4.375 -0.405
RESID 11 (L): C 178.935 178.935 179.744 -0.809
RESID 11 (L): CA 59.175 59.175 58.386 0.789
RESID 11 (L): CB 41.861 41.861 41.910 -0.049
RESID 11 (L): H 8.013 8.013 8.185 -0.172
RESID 12 (I): N 119.751 119.751 120.255 -0.504
RESID 12 (I): HA 3.993 3.993 3.633 0.360
RESID 12 (I): C 177.717 177.717 178.207 -0.490
RESID 12 (I): CA 65.748 65.748 64.276 1.472
RESID 12 (I): CB 39.266 39.266 36.439 2.827
RESID 12 (I): H 7.708 7.708 8.754 -1.046
RESID 13 (N): N 121.260 121.260 119.057 2.203
RESID 13 (N): HA 4.567 4.567 4.504 0.063
RESID 13 (N): C 178.941 178.941 178.214 0.727
RESID 13 (N): CA 56.339 56.339 56.744 -0.405
RESID 13 (N): CB 38.094 38.094 38.338 -0.244
RESID 13 (N): H 9.125 9.125 8.880 0.245
RESID 14 (V): N 120.868 120.868 120.341 0.527
RESID 14 (V): HA 3.867 3.867 3.812 0.055
RESID 14 (V): C 177.827 177.827 177.776 0.051
RESID 14 (V): CA 66.715 66.715 66.747 -0.032
RESID 14 (V): CB 31.902 31.902 31.494 0.408
RESID 14 (V): H 8.965 8.965 7.902 1.063
RESID 15 (F): N 117.672 117.672 121.504 -3.832
RESID 15 (F): HA 3.446 3.446 3.782 -0.336
RESID 15 (F): C 177.713 177.713 177.509 0.204
RESID 15 (F): CA 62.441 62.441 62.291 0.150
RESID 15 (F): CB 39.181 39.181 39.140 0.041
RESID 15 (F): H 6.968 6.968 8.679 -1.711
RESID 16 (H): N 115.122 115.122 118.475 -3.353
RESID 16 (H): HA 4.369 4.369 4.196 0.173
RESID 16 (H): C 176.987 176.987 177.700 -0.713
RESID 16 (H): CA 58.413 58.413 60.784 -2.371
RESID 16 (H): CB 28.260 28.260 30.026 -1.766
RESID 16 (H): H 8.020 8.020 9.142 -1.122
RESID 17 (A): N 122.533 122.533 121.910 0.623
RESID 17 (A): HA 4.117 4.117 3.924 0.193
RESID 17 (A): CA 54.064 54.064 55.222 -1.158
RESID 17 (A): CB 17.908 17.908 17.931 -0.023
RESID 17 (A): H 8.282 8.282 8.327 -0.045
RESID 18 (H): N 113.127 113.127 116.945 -3.818
RESID 18 (H): HA 4.408 4.408 4.261 0.147
RESID 18 (H): CA 57.248 57.248 59.336 -2.088
RESID 18 (H): CB 31.262 31.262 29.492 1.770
RESID 18 (H): H 7.124 7.124 8.406 -1.282
RESID 19 (S): HA 3.963 3.963 4.204 -0.241
RESID 19 (S): CA 59.969 59.969 62.448 -2.479
RESID 19 (S): CB 62.416 62.416 62.365 0.051
RESID 20 (G): N 107.243 107.243 109.508 -2.265
RESID 20 (G): CA 46.114 46.114 46.934 -0.820
RESID 20 (G): H 7.915 7.915 8.476 -0.561
RESID 21 (K): HA 3.957 3.957 4.025 -0.068
RESID 21 (K): CA 58.045 58.045 58.581 -0.536
RESID 21 (K): CB 31.937 31.937 32.534 -0.597
RESID 22 (E): HA 4.042 4.042 4.092 -0.050
RESID 22 (E): CA 58.755 58.755 57.767 0.989
RESID 22 (E): CB 30.184 30.184 30.081 0.103
RESID 23 (G): N 111.113 111.113 106.981 4.132
RESID 23 (G): CA 46.790 46.790 44.380 2.410
RESID 23 (G): H 8.435 8.435 8.304 0.131
RESID 24 (D): N 123.994 123.994 121.812 2.182
RESID 24 (D): HA 4.496 4.496 4.576 -0.080
RESID 24 (D): CA 54.286 54.286 53.588 0.698
RESID 24 (D): CB 42.002 42.002 42.172 -0.170
RESID 24 (D): H 8.501 8.501 8.512 -0.011
RESID 25 (K): HA 4.442 4.442 3.998 0.444
RESID 25 (K): CA 56.523 56.523 58.043 -1.520
RESID 25 (K): CB 33.271 33.271 32.643 0.628
RESID 26 (Y): N 119.967 119.967 114.088 5.879
RESID 26 (Y): HA 4.792 4.792 4.564 0.228
RESID 26 (Y): CA 57.019 57.019 56.321 0.698
RESID 26 (Y): CB 38.431 38.431 38.852 -0.421
RESID 26 (Y): H 8.712 8.712 8.125 0.587
RESID 27 (K): HA 5.299 5.299 4.909 0.390
RESID 27 (K): C 174.308 174.308 173.843 0.465
RESID 27 (K): CA 54.365 54.365 54.804 -0.439
RESID 27 (K): CB 37.394 37.394 37.206 0.188
RESID 28 (L): N 121.194 121.194 122.906 -1.712
RESID 28 (L): HA 4.720 4.720 4.493 0.227
RESID 28 (L): C 178.895 178.895 174.592 4.303
RESID 28 (L): CA 52.968 52.968 52.919 0.049
RESID 28 (L): CB 46.211 46.211 45.251 0.960
RESID 28 (L): H 8.632 8.632 8.939 -0.307
RESID 29 (S): N 119.705 119.705 120.798 -1.093
RESID 29 (S): HA 4.987 4.987 4.995 -0.008
RESID 29 (S): C 175.742 175.742 175.496 0.246
RESID 29 (S): CA 57.873 57.873 57.646 0.227
RESID 29 (S): CB 64.531 64.531 64.936 -0.405
RESID 29 (S): H 8.901 8.901 8.679 0.222
RESID 30 (K): N 124.208 124.208 121.406 2.802
RESID 30 (K): HA 3.814 3.814 4.192 -0.378
RESID 30 (K): C 178.469 178.469 178.895 -0.426
RESID 30 (K): CA 61.433 61.433 56.482 4.951
RESID 30 (K): CB 32.269 32.269 31.442 0.828
RESID 30 (K): H 8.836 8.836 8.394 0.442
RESID 31 (K): N 119.570 119.570 120.896 -1.326
RESID 31 (K): HA 4.046 4.046 4.062 -0.016
RESID 31 (K): C 179.409 179.409 178.450 0.959
RESID 31 (K): CA 59.223 59.223 60.249 -1.026
RESID 31 (K): CB 32.386 32.386 32.033 0.353
RESID 31 (K): H 8.597 8.597 8.080 0.517
RESID 32 (E): N 119.551 119.551 119.553 -0.002
RESID 32 (E): HA 4.046 4.046 4.063 -0.017
RESID 32 (E): CA 58.998 58.998 58.819 0.179
RESID 32 (E): CB 28.470 28.470 29.392 -0.922
RESID 32 (E): H 7.442 7.442 7.707 -0.265
RESID 33 (L): N 121.725 121.725 121.127 0.598
RESID 33 (L): HA 4.068 4.068 3.983 0.085
RESID 33 (L): C 177.279 177.279 178.714 -1.435
RESID 33 (L): CA 57.396 57.396 58.407 -1.011
RESID 33 (L): CB 40.585 40.585 41.594 -1.009
RESID 33 (L): H 8.579 8.579 8.411 0.168
RESID 34 (K): N 120.543 120.543 118.106 2.437
RESID 34 (K): HA 3.636 3.636 4.049 -0.413
RESID 34 (K): C 177.868 177.868 179.498 -1.630
RESID 34 (K): CA 60.704 60.704 59.161 1.543
RESID 34 (K): CB 31.870 31.870 31.998 -0.128
RESID 34 (K): H 8.618 8.618 7.740 0.878
RESID 35 (E): N 117.340 117.340 119.204 -1.864
RESID 35 (E): HA 4.007 4.007 4.171 -0.164
RESID 35 (E): C 179.008 179.008 179.174 -0.166
RESID 35 (E): CA 59.366 59.366 58.692 0.674
RESID 35 (E): CB 29.195 29.195 29.465 -0.270
RESID 35 (E): H 7.713 7.713 7.814 -0.101
RESID 36 (L): N 122.745 122.745 121.683 1.062
RESID 36 (L): HA 4.013 4.013 4.170 -0.157
RESID 36 (L): C 178.646 178.646 178.319 0.327
RESID 36 (L): CA 58.376 58.376 58.524 -0.148
RESID 36 (L): CB 41.888 41.888 40.778 1.110
RESID 36 (L): H 8.150 8.150 8.828 -0.678
RESID 37 (L): N 118.881 118.881 120.645 -1.764
RESID 37 (L): HA 3.748 3.748 3.989 -0.241
RESID 37 (L): CA 58.361 58.361 58.636 -0.275
RESID 37 (L): CB 41.413 41.413 41.230 0.183
RESID 37 (L): H 8.495 8.495 8.154 0.341
RESID 38 (Q): N 115.311 115.311 116.649 -1.338
RESID 38 (Q): HA 3.789 3.789 4.047 -0.258
RESID 38 (Q): C 177.826 177.826 178.100 -0.274
RESID 38 (Q): CA 58.860 58.860 58.695 0.165
RESID 38 (Q): CB 28.321 28.321 28.001 0.320
RESID 38 (Q): H 8.348 8.348 7.776 0.572
RESID 39 (T): N 112.151 112.151 116.709 -4.558
RESID 39 (T): HA 4.186 4.186 4.000 0.186
RESID 39 (T): C 177.166 177.166 177.090 0.076
RESID 39 (T): CA 65.284 65.284 66.751 -1.467
RESID 39 (T): CB 69.179 69.179 68.537 0.642
RESID 39 (T): H 7.872 7.872 7.966 -0.094
RESID 40 (E): N 119.602 119.602 119.813 -0.211
RESID 40 (E): HA 4.366 4.366 4.287 0.079
RESID 40 (E): C 178.228 178.228 178.226 0.002
RESID 40 (E): CA 58.623 58.623 58.266 0.358
RESID 40 (E): CB 30.934 30.934 29.978 0.956
RESID 40 (E): H 8.713 8.713 8.802 -0.089
RESID 41 (L): N 118.018 118.018 121.052 -3.034
RESID 41 (L): HA 5.132 5.132 4.778 0.354
RESID 41 (L): C 176.993 176.993 176.937 0.056
RESID 41 (L): CA 52.819 52.819 53.439 -0.620
RESID 41 (L): CB 41.962 41.962 41.147 0.815
RESID 41 (L): H 8.243 8.243 8.117 0.126
RESID 42 (S): N 114.483 114.483 117.446 -2.963
RESID 42 (S): HA 3.950 3.950 4.300 -0.350
RESID 42 (S): C 176.651 176.651 176.803 -0.152
RESID 42 (S): CA 62.225 62.225 62.212 0.013
RESID 42 (S): CB 62.675 62.675 62.969 -0.294
RESID 42 (S): H 7.019 7.019 7.701 -0.682
RESID 43 (G): N 109.381 109.381 109.671 -0.290
RESID 43 (G): C 176.476 176.476 175.868 0.608
RESID 43 (G): CA 47.019 47.019 46.964 0.055
RESID 43 (G): H 8.666 8.666 8.762 -0.096
RESID 44 (F): N 124.390 124.390 121.943 2.447
RESID 44 (F): HA 4.327 4.327 4.800 -0.473
RESID 44 (F): C 176.516 176.516 178.078 -1.562
RESID 44 (F): CA 60.094 60.094 60.748 -0.654
RESID 44 (F): CB 39.224 39.224 38.855 0.369
RESID 44 (F): H 8.226 8.226 7.863 0.363
RESID 45 (L): N 117.156 117.156 121.347 -4.191
RESID 45 (L): HA 3.418 3.418 3.976 -0.558
RESID 45 (L): C 179.673 179.673 177.972 1.701
RESID 45 (L): CA 57.522 57.522 58.261 -0.740
RESID 45 (L): CB 40.614 40.614 41.555 -0.941
RESID 45 (L): H 8.627 8.627 9.031 -0.404
RESID 46 (D): N 117.663 117.663 118.852 -1.189
RESID 46 (D): HA 4.345 4.345 4.384 -0.039
RESID 46 (D): C 177.844 177.844 179.288 -1.444
RESID 46 (D): CA 56.784 56.784 57.374 -0.591
RESID 46 (D): CB 41.130 41.130 40.419 0.711
RESID 46 (D): H 7.933 7.933 8.872 -0.939
RESID 47 (A): N 119.795 119.795 122.346 -2.551
RESID 47 (A): HA 4.203 4.203 4.047 0.156
RESID 47 (A): C 179.300 179.300 178.510 0.790
RESID 47 (A): CA 53.362 53.362 54.713 -1.351
RESID 47 (A): CB 19.011 19.011 18.886 0.125
RESID 47 (A): H 7.380 7.380 8.340 -0.960
RESID 48 (Q): N 115.955 115.955 115.497 0.458
RESID 48 (Q): HA 4.270 4.270 4.506 -0.236
RESID 48 (Q): C 175.355 175.355 176.276 -0.921
RESID 48 (Q): CA 54.026 54.026 54.867 -0.841
RESID 48 (Q): CB 28.560 28.560 27.243 1.317
RESID 48 (Q): H 7.369 7.369 7.779 -0.410
RESID 49 (K): N 119.402 119.402 121.768 -2.366
RESID 49 (K): HA 4.016 4.016 4.157 -0.141
RESID 49 (K): C 176.255 176.255 176.799 -0.544
RESID 49 (K): CA 58.184 58.184 59.201 -1.017
RESID 49 (K): CB 32.103 32.103 32.354 -0.251
RESID 49 (K): H 7.152 7.152 7.561 -0.409
RESID 50 (D): N 117.172 117.172 116.130 1.042
RESID 50 (D): HA 4.595 4.595 4.704 -0.109
RESID 50 (D): C 175.916 175.916 175.550 0.366
RESID 50 (D): CA 54.217 54.217 54.099 0.118
RESID 50 (D): CB 40.309 40.309 41.230 -0.921
RESID 50 (D): H 8.338 8.338 8.513 -0.175
RESID 51 (V): N 121.648 121.648 120.667 0.981
RESID 51 (V): HA 3.997 3.997 4.065 -0.068
RESID 51 (V): C 177.128 177.128 176.799 0.329
RESID 51 (V): CA 62.404 62.404 61.849 0.555
RESID 51 (V): CB 31.921 31.921 32.579 -0.658
RESID 51 (V): H 7.604 7.604 7.115 0.489
RESID 52 (D): N 129.202 129.202 128.781 0.421
RESID 52 (D): HA 4.273 4.273 4.233 0.040
RESID 52 (D): CA 58.183 58.183 57.525 0.658
RESID 52 (D): CB 40.935 40.935 41.066 -0.130
RESID 52 (D): H 8.702 8.702 9.043 -0.341
RESID 53 (A): N 118.401 118.401 121.410 -3.009
RESID 53 (A): HA 4.012 4.012 4.044 -0.032
RESID 53 (A): C 179.448 179.448 179.271 0.177
RESID 53 (A): CA 55.053 55.053 54.946 0.107
RESID 53 (A): CB 19.364 19.364 18.343 1.021
RESID 53 (A): H 8.478 8.478 8.243 0.235
RESID 54 (V): N 115.050 115.050 118.428 -3.378
RESID 54 (V): HA 3.542 3.542 3.763 -0.221
RESID 54 (V): C 177.000 177.000 177.209 -0.209
RESID 54 (V): CA 65.220 65.220 65.377 -0.157
RESID 54 (V): CB 32.059 32.059 31.092 0.967
RESID 54 (V): H 6.988 6.988 7.819 -0.831
RESID 55 (D): N 120.834 120.834 119.957 0.877
RESID 55 (D): HA 4.278 4.278 4.307 -0.029
RESID 55 (D): C 178.307 178.307 178.357 -0.050
RESID 55 (D): CA 57.623 57.623 57.773 -0.150
RESID 55 (D): CB 41.777 41.777 40.755 1.022
RESID 55 (D): H 8.157 8.157 7.868 0.289
RESID 56 (K): N 115.672 115.672 119.921 -4.249
RESID 56 (K): HA 3.888 3.888 3.983 -0.095
RESID 56 (K): C 179.372 179.372 179.016 0.356
RESID 56 (K): CA 59.608 59.608 59.838 -0.230
RESID 56 (K): CB 32.378 32.378 32.533 -0.155
RESID 56 (K): H 8.348 8.348 7.450 0.898
RESID 57 (V): N 118.238 118.238 120.564 -2.326
RESID 57 (V): HA 3.729 3.729 3.663 0.066
RESID 57 (V): C 177.541 177.541 178.236 -0.695
RESID 57 (V): CA 65.702 65.702 67.055 -1.353
RESID 57 (V): CB 31.918 31.918 31.358 0.560
RESID 57 (V): H 7.003 7.003 8.236 -1.233
RESID 58 (M): N 115.998 115.998 118.503 -2.505
RESID 58 (M): HA 4.313 4.313 4.110 0.203
RESID 58 (M): C 179.857 179.857 178.679 1.178
RESID 58 (M): CA 56.717 56.717 58.822 -2.105
RESID 58 (M): CB 32.366 32.366 31.653 0.713
RESID 58 (M): H 7.836 7.836 8.503 -0.667
RESID 59 (K): N 119.682 119.682 120.989 -1.307
RESID 59 (K): HA 4.088 4.088 4.065 0.023
RESID 59 (K): CA 59.442 59.442 59.014 0.428
RESID 59 (K): CB 32.504 32.504 32.185 0.319
RESID 59 (K): H 8.619 8.619 8.695 -0.076
RESID 60 (E): N 119.917 119.917 119.633 0.284
RESID 60 (E): HA 3.936 3.936 4.063 -0.127
RESID 60 (E): CA 59.240 59.240 59.195 0.045
RESID 60 (E): CB 30.089 30.089 29.695 0.394
RESID 60 (E): H 7.721 7.721 8.764 -1.043
RESID 61 (L): N 116.614 116.614 120.877 -4.263
RESID 61 (L): HA 4.023 4.023 4.074 -0.051
RESID 61 (L): C 175.845 175.845 179.244 -3.399
RESID 61 (L): CA 56.515 56.515 57.859 -1.344
RESID 61 (L): CB 41.218 41.218 40.899 0.319
RESID 61 (L): H 7.429 7.429 8.435 -1.006
RESID 62 (D): N 116.147 116.147 118.859 -2.712
RESID 62 (D): HA 4.523 4.523 4.436 0.087
RESID 62 (D): C 177.790 177.790 179.031 -1.241
RESID 62 (D): CA 55.426 55.426 57.001 -1.575
RESID 62 (D): CB 41.880 41.880 40.136 1.744
RESID 62 (D): H 7.423 7.423 8.152 -0.729
RESID 63 (E): N 119.660 119.660 119.038 0.622
RESID 63 (E): HA 4.136 4.136 4.105 0.031
RESID 63 (E): CA 57.377 57.377 58.650 -1.273
RESID 63 (E): CB 29.989 29.989 29.439 0.550
RESID 63 (E): H 7.837 7.837 7.796 0.041
RESID 64 (N): N 118.376 118.376 117.786 0.590
RESID 64 (N): HA 4.862 4.862 4.906 -0.044
RESID 64 (N): C 176.216 176.216 175.039 1.177
RESID 64 (N): CA 52.688 52.688 52.055 0.633
RESID 64 (N): CB 38.185 38.185 39.256 -1.071
RESID 64 (N): H 8.012 8.012 8.036 -0.024
RESID 65 (G): N 107.248 107.248 107.280 -0.032
RESID 65 (G): C 173.971 173.971 174.607 -0.636
RESID 65 (G): CA 47.136 47.136 44.645 2.491
RESID 65 (G): H 7.989 7.989 8.213 -0.224
RESID 66 (D): N 116.989 116.989 120.623 -3.634
RESID 66 (D): HA 4.788 4.788 4.425 0.363
RESID 66 (D): C 177.289 177.289 176.748 0.541
RESID 66 (D): CA 54.166 54.166 55.961 -1.795
RESID 66 (D): CB 40.987 40.987 41.096 -0.109
RESID 66 (D): H 8.233 8.233 7.963 0.270
RESID 67 (G): N 108.642 108.642 105.864 2.778
RESID 67 (G): C 172.757 172.757 172.772 -0.015
RESID 67 (G): CA 45.216 45.216 45.878 -0.662
RESID 67 (G): H 8.274 8.274 8.011 0.263
RESID 68 (E): N 118.614 118.614 120.769 -2.155
RESID 68 (E): HA 4.955 4.955 5.197 -0.242
RESID 68 (E): C 175.881 175.881 175.199 0.682
RESID 68 (E): CA 55.365 55.365 55.444 -0.079
RESID 68 (E): CB 33.488 33.488 33.432 0.056
RESID 68 (E): H 8.404 8.404 7.826 0.578
RESID 69 (V): N 117.572 117.572 120.748 -3.176
RESID 69 (V): HA 4.765 4.765 4.881 -0.116
RESID 69 (V): C 174.820 174.820 173.488 1.332
RESID 69 (V): CA 59.951 59.951 59.624 0.327
RESID 69 (V): CB 34.352 34.352 35.303 -0.951
RESID 69 (V): H 9.167 9.167 9.321 -0.154
RESID 70 (D): N 122.616 122.616 126.787 -4.171
RESID 70 (D): HA 5.214 5.214 5.054 0.160
RESID 70 (D): C 175.822 175.822 176.240 -0.418
RESID 70 (D): CA 51.376 51.376 52.982 -1.606
RESID 70 (D): CB 42.192 42.192 43.117 -0.924
RESID 70 (D): H 8.292 8.292 8.434 -0.142
RESID 71 (F): N 119.243 119.243 119.498 -0.255
RESID 71 (F): HA 2.751 2.751 3.798 -1.047
RESID 71 (F): C 176.387 176.387 177.074 -0.687
RESID 71 (F): CA 62.965 62.965 61.570 1.395
RESID 71 (F): CB 39.141 39.141 39.294 -0.153
RESID 71 (F): H 8.889 8.889 8.618 0.271
RESID 72 (Q): N 116.655 116.655 117.687 -1.032
RESID 72 (Q): HA 3.708 3.708 3.772 -0.064
RESID 72 (Q): C 177.102 177.102 178.397 -1.295
RESID 72 (Q): CA 59.275 59.275 59.280 -0.005
RESID 72 (Q): CB 28.167 28.167 28.590 -0.423
RESID 72 (Q): H 8.021 8.021 9.146 -1.125
RESID 73 (E): N 119.195 119.195 119.989 -0.794
RESID 73 (E): HA 4.493 4.493 4.005 0.488
RESID 73 (E): CA 55.179 55.179 59.241 -4.062
RESID 73 (E): CB 31.814 31.814 29.688 2.126
RESID 73 (E): H 8.066 8.066 8.916 -0.850
RESID 74 (Y): HA 4.086 4.086 4.165 -0.079
RESID 74 (Y): CA 60.497 60.497 60.854 -0.357
RESID 74 (Y): CB 37.826 37.826 38.665 -0.839
RESID 75 (V): N 120.072 120.072 115.969 4.103
RESID 75 (V): HA 2.983 2.983 3.045 -0.062
RESID 75 (V): C 177.295 177.295 177.176 0.119
RESID 75 (V): CA 65.692 65.692 65.855 -0.163
RESID 75 (V): CB 30.618 30.618 30.915 -0.296
RESID 75 (V): H 8.291 8.291 8.190 0.101
RESID 76 (V): N 121.367 121.367 121.478 -0.111
RESID 76 (V): HA 3.520 3.520 3.623 -0.103
RESID 76 (V): C 178.847 178.847 177.667 1.180
RESID 76 (V): CA 66.553 66.553 65.672 0.881
RESID 76 (V): CB 31.388 31.388 31.037 0.351
RESID 76 (V): H 7.571 7.571 7.696 -0.125
RESID 77 (L): N 123.054 123.054 120.840 2.214
RESID 77 (L): HA 4.129 4.129 3.969 0.160
RESID 77 (L): C 179.065 179.065 178.179 0.886
RESID 77 (L): CA 58.492 58.492 58.254 0.238
RESID 77 (L): CB 41.296 41.296 41.737 -0.441
RESID 77 (L): H 7.360 7.360 7.672 -0.312
RESID 78 (V): N 119.163 119.163 115.961 3.202
RESID 78 (V): HA 3.273 3.273 3.524 -0.251
RESID 78 (V): C 180.217 180.217 177.915 2.302
RESID 78 (V): CA 67.270 67.270 66.089 1.181
RESID 78 (V): CB 31.181 31.181 30.552 0.629
RESID 78 (V): H 8.192 8.192 7.436 0.756
RESID 79 (A): N 125.884 125.884 123.870 2.014
RESID 79 (A): HA 3.797 3.797 3.883 -0.086
RESID 79 (A): C 178.708 178.708 178.939 -0.231
RESID 79 (A): CA 55.891 55.891 54.956 0.935
RESID 79 (A): CB 17.363 17.363 17.994 -0.631
RESID 79 (A): H 9.067 9.067 8.610 0.457
RESID 80 (A): N 121.108 121.108 121.969 -0.861
RESID 80 (A): HA 4.124 4.124 3.950 0.174
RESID 80 (A): C 182.175 182.175 179.618 2.557
RESID 80 (A): CA 55.423 55.423 55.201 0.222
RESID 80 (A): CB 17.669 17.669 18.035 -0.365
RESID 80 (A): H 7.776 7.776 8.661 -0.885
RESID 81 (L): N 118.519 118.519 118.569 -0.050
RESID 81 (L): HA 4.118 4.118 3.964 0.154
RESID 81 (L): C 177.959 177.959 179.487 -1.528
RESID 81 (L): CA 57.489 57.489 57.804 -0.315
RESID 81 (L): CB 42.169 42.169 41.602 0.567
RESID 81 (L): H 8.097 8.097 7.841 0.256
RESID 82 (T): N 119.572 119.572 116.537 3.035
RESID 82 (T): HA 3.777 3.777 3.963 -0.186
RESID 82 (T): C 176.911 176.911 176.735 0.176
RESID 82 (T): CA 68.058 68.058 67.166 0.892
RESID 82 (T): CB 67.402 67.402 68.391 -0.989
RESID 82 (T): H 8.537 8.537 8.270 0.267
RESID 83 (V): N 123.805 123.805 121.463 2.342
RESID 83 (V): HA 3.730 3.730 3.610 0.120
RESID 83 (V): C 177.787 177.787 177.118 0.669
RESID 83 (V): CA 67.394 67.394 65.678 1.716
RESID 83 (V): CB 31.691 31.691 31.157 0.534
RESID 83 (V): H 8.283 8.283 8.688 -0.405
RESID 84 (A): N 121.134 121.134 122.293 -1.159
RESID 84 (A): HA 4.236 4.236 3.743 0.493
RESID 84 (A): C 180.511 180.511 179.369 1.142
RESID 84 (A): CA 55.175 55.175 54.914 0.261
RESID 84 (A): CB 17.427 17.427 18.270 -0.843
RESID 84 (A): H 7.466 7.466 8.109 -0.643
RESID 85 (M): N 121.755 121.755 117.417 4.338
RESID 85 (M): HA 3.796 3.796 4.110 -0.314
RESID 85 (M): CA 59.656 59.656 58.610 1.046
RESID 85 (M): CB 33.653 33.653 33.041 0.612
RESID 85 (M): H 8.549 8.549 8.648 -0.099
RESID 86 (N): N 119.410 119.410 118.911 0.499
RESID 86 (N): HA 4.152 4.152 4.370 -0.218
RESID 86 (N): C 176.834 176.834 176.278 0.556
RESID 86 (N): CA 58.062 58.062 56.798 1.264
RESID 86 (N): CB 39.930 39.930 38.069 1.861
RESID 86 (N): H 8.615 8.615 8.774 -0.159
RESID 87 (N): N 117.077 117.077 118.628 -1.551
RESID 87 (N): HA 4.446 4.446 3.454 0.992
RESID 87 (N): C 176.906 176.906 176.833 0.073
RESID 87 (N): CA 55.602 55.602 55.445 0.157
RESID 87 (N): CB 37.576 37.576 37.787 -0.211
RESID 87 (N): H 8.286 8.286 7.542 0.744
RESID 88 (F): N 119.698 119.698 117.717 1.981
RESID 88 (F): HA 4.478 4.478 4.093 0.385
RESID 88 (F): C 177.057 177.057 177.741 -0.684
RESID 88 (F): CA 59.546 59.546 60.756 -1.210
RESID 88 (F): CB 39.611 39.611 37.840 1.771
RESID 88 (F): H 7.909 7.909 7.440 0.469
RESID 89 (F): N 116.219 116.219 120.311 -4.092
RESID 89 (F): HA 4.210 4.210 4.440 -0.230
RESID 89 (F): C 177.637 177.637 178.125 -0.488
RESID 89 (F): CA 58.752 58.752 60.313 -1.561
RESID 89 (F): CB 39.781 39.781 38.104 1.677
RESID 89 (F): H 8.049 8.049 7.746 0.303
RESID 90 (W): N 117.712 117.712 119.239 -1.527
RESID 90 (W): HA 4.528 4.528 4.457 0.071
RESID 90 (W): C 176.741 176.741 178.846 -2.105
RESID 90 (W): CA 58.109 58.109 58.770 -0.661
RESID 90 (W): CB 29.720 29.720 28.361 1.359
RESID 90 (W): H 8.257 8.257 8.565 -0.308
RESID 91 (E): N 120.493 120.493 117.253 3.240
RESID 91 (E): HA 4.428 4.428 4.163 0.265
RESID 91 (E): C 176.393 176.393 176.679 -0.286
RESID 91 (E): CA 57.193 57.193 58.784 -1.591
RESID 91 (E): CB 29.850 29.850 30.093 -0.243
RESID 91 (E): H 7.988 7.988 8.444 -0.456
RESID 92 (N): N 119.006 119.006 118.778 0.228
RESID 92 (N): HA 4.787 4.787 4.792 -0.005
RESID 92 (N): C 174.284 174.284 173.781 0.503
RESID 92 (N): CA 53.198 53.198 53.516 -0.318
RESID 92 (N): CB 39.233 39.233 38.204 1.029
RESID 92 (N): H 8.203 8.203 8.528 -0.325
N HA C CA CB H
RESID 3 (E): 2.578 0.132 0.633 0.109 0.719 0.403
RESID 4 (L): 0.546 -0.075 -0.973 -0.546 1.304 0.557
RESID 5 (E): -0.317 -0.210 -0.522 0.021 0.774 -0.435
RESID 6 (T): -3.577 -0.042 0.183 -0.649 0.119 -0.426
RESID 7 (A): 0.535 0.016 -0.241 0.702 -0.163 -0.904
RESID 8 (M): 0.316 -0.560 -0.958 3.306 3.554 -0.704
RESID 9 (E): -3.065 -0.060 0.067 0.377 0.064 -0.425
RESID 10 (T): 0.011 0.030 -1.178 0.159 -0.621 0.063
RESID 11 (L): -2.702 -0.405 -0.809 0.789 -0.049 -0.172
RESID 12 (I): -0.504 0.360 -0.490 1.472 2.827 -1.046
RESID 13 (N): 2.203 0.063 0.727 -0.405 -0.244 0.245
RESID 14 (V): 0.527 0.055 0.051 -0.032 0.408 1.063
RESID 15 (F): -3.832 -0.336 0.204 0.150 0.041 -1.711
RESID 16 (H): -3.353 0.173 -0.713 -2.371 -1.766 -1.122
RESID 17 (A): 0.623 0.193 ----- -1.158 -0.023 -0.045
RESID 18 (H): -3.818 0.147 ----- -2.088 1.770 -1.282
RESID 19 (S): ----- -0.241 ----- -2.479 0.051 -----
RESID 20 (G): -2.265 ----- ----- -0.820 ----- -0.561
RESID 21 (K): ----- -0.068 ----- -0.536 -0.597 -----
RESID 22 (E): ----- -0.050 ----- 0.989 0.103 -----
RESID 23 (G): 4.132 ----- ----- 2.410 ----- 0.131
RESID 24 (D): 2.182 -0.080 ----- 0.698 -0.170 -0.011
RESID 25 (K): ----- 0.444 ----- -1.520 0.628 -----
RESID 26 (Y): 5.879 0.228 ----- 0.698 -0.421 0.587
RESID 27 (K): ----- 0.390 0.465 -0.439 0.188 -----
RESID 28 (L): -1.712 0.227 4.303 0.049 0.960 -0.307
RESID 29 (S): -1.093 -0.008 0.246 0.227 -0.405 0.222
RESID 30 (K): 2.802 -0.378 -0.426 4.951 0.828 0.442
RESID 31 (K): -1.326 -0.016 0.959 -1.026 0.353 0.517
RESID 32 (E): -0.002 -0.017 ----- 0.179 -0.922 -0.265
RESID 33 (L): 0.598 0.085 -1.435 -1.011 -1.009 0.168
RESID 34 (K): 2.437 -0.413 -1.630 1.543 -0.128 0.878
RESID 35 (E): -1.864 -0.164 -0.166 0.674 -0.270 -0.101
RESID 36 (L): 1.062 -0.157 0.327 -0.148 1.110 -0.678
RESID 37 (L): -1.764 -0.241 ----- -0.275 0.183 0.341
RESID 38 (Q): -1.338 -0.258 -0.274 0.165 0.320 0.572
RESID 39 (T): -4.558 0.186 0.076 -1.467 0.642 -0.094
RESID 40 (E): -0.211 0.079 0.002 0.358 0.956 -0.089
RESID 41 (L): -3.034 0.354 0.056 -0.620 0.815 0.126
RESID 42 (S): -2.963 -0.350 -0.152 0.013 -0.294 -0.682
RESID 43 (G): -0.290 ----- 0.608 0.055 ----- -0.096
RESID 44 (F): 2.447 -0.473 -1.562 -0.654 0.369 0.363
RESID 45 (L): -4.191 -0.558 1.701 -0.740 -0.941 -0.404
RESID 46 (D): -1.189 -0.039 -1.444 -0.591 0.711 -0.939
RESID 47 (A): -2.551 0.156 0.790 -1.351 0.125 -0.960
RESID 48 (Q): 0.458 -0.236 -0.921 -0.841 1.317 -0.410
RESID 49 (K): -2.366 -0.141 -0.544 -1.017 -0.251 -0.409
RESID 50 (D): 1.042 -0.109 0.366 0.118 -0.921 -0.175
RESID 51 (V): 0.981 -0.068 0.329 0.555 -0.658 0.489
RESID 52 (D): 0.421 0.040 ----- 0.658 -0.130 -0.341
RESID 53 (A): -3.009 -0.032 0.177 0.107 1.021 0.235
RESID 54 (V): -3.378 -0.221 -0.209 -0.157 0.967 -0.831
RESID 55 (D): 0.877 -0.029 -0.050 -0.150 1.022 0.289
RESID 56 (K): -4.249 -0.095 0.356 -0.230 -0.155 0.898
RESID 57 (V): -2.326 0.066 -0.695 -1.353 0.560 -1.233
RESID 58 (M): -2.505 0.203 1.178 -2.105 0.713 -0.667
RESID 59 (K): -1.307 0.023 ----- 0.428 0.319 -0.076
RESID 60 (E): 0.284 -0.127 ----- 0.045 0.394 -1.043
RESID 61 (L): -4.263 -0.051 -3.399 -1.344 0.319 -1.006
RESID 62 (D): -2.712 0.087 -1.241 -1.575 1.744 -0.729
RESID 63 (E): 0.622 0.031 ----- -1.273 0.550 0.041
RESID 64 (N): 0.590 -0.044 1.177 0.633 -1.071 -0.024
RESID 65 (G): -0.032 ----- -0.636 2.491 ----- -0.224
RESID 66 (D): -3.634 0.363 0.541 -1.795 -0.109 0.270
RESID 67 (G): 2.778 ----- -0.015 -0.662 ----- 0.263
RESID 68 (E): -2.155 -0.242 0.682 -0.079 0.056 0.578
RESID 69 (V): -3.176 -0.116 1.332 0.327 -0.951 -0.154
RESID 70 (D): -4.171 0.160 -0.418 -1.606 -0.924 -0.142
RESID 71 (F): -0.255 -1.047 -0.687 1.395 -0.153 0.271
RESID 72 (Q): -1.032 -0.064 -1.295 -0.005 -0.423 -1.125
RESID 73 (E): -0.794 0.488 ----- -4.062 2.126 -0.850
RESID 74 (Y): ----- -0.079 ----- -0.357 -0.839 -----
RESID 75 (V): 4.103 -0.062 0.119 -0.163 -0.296 0.101
RESID 76 (V): -0.111 -0.103 1.180 0.881 0.351 -0.125
RESID 77 (L): 2.214 0.160 0.886 0.238 -0.441 -0.312
RESID 78 (V): 3.202 -0.251 2.302 1.181 0.629 0.756
RESID 79 (A): 2.014 -0.086 -0.231 0.935 -0.631 0.457
RESID 80 (A): -0.861 0.174 2.557 0.222 -0.365 -0.885
RESID 81 (L): -0.050 0.154 -1.528 -0.315 0.567 0.256
RESID 82 (T): 3.035 -0.186 0.176 0.892 -0.989 0.267
RESID 83 (V): 2.342 0.120 0.669 1.716 0.534 -0.405
RESID 84 (A): -1.159 0.493 1.142 0.261 -0.843 -0.643
RESID 85 (M): 4.338 -0.314 ----- 1.046 0.612 -0.099
RESID 86 (N): 0.499 -0.218 0.556 1.264 1.861 -0.159
RESID 87 (N): -1.551 0.992 0.073 0.157 -0.211 0.744
RESID 88 (F): 1.981 0.385 -0.684 -1.210 1.771 0.469
RESID 89 (F): -4.092 -0.230 -0.488 -1.561 1.677 0.303
RESID 90 (W): -1.527 0.071 -2.105 -0.661 1.359 -0.308
RESID 91 (E): 3.240 0.265 -0.286 -1.591 -0.243 -0.456
RESID 92 (N): 0.228 -0.005 0.503 -0.318 1.029 -0.325
DATA CS_STAT_INFO N RMS: 2.412 ppm Count: 85 Average Difference: 0.441 +/- 2.386 ppm
DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 96 Average Difference: 0.007 +/- 0.267 ppm
DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 72 Average Difference: 0.012 +/- 1.104 ppm
DATA CS_STAT_INFO CA RMS: 1.252 ppm Count: 91 Average Difference: 0.108 +/- 1.255 ppm
DATA CS_STAT_INFO CB RMS: 0.939 ppm Count: 86 Average Difference: -0.269 +/- 0.904 ppm
DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 85 Average Difference: 0.145 +/- 0.584 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 116.040 1.214
RESID 2 (S): HA 4.737 4.737 4.533 0.204
RESID 2 (S): C 175.320 175.320 175.631 -0.311
RESID 2 (S): CA 57.476 57.476 57.465 0.011
RESID 2 (S): CB 64.594 64.594 64.414 0.180
RESID 2 (S): H 8.686 8.686 8.362 0.324
RESID 3 (E): N 124.640 124.640 121.462 3.178
RESID 3 (E): HA 4.108 4.108 4.044 0.064
RESID 3 (E): C 178.972 178.972 178.529 0.443
RESID 3 (E): CA 60.375 60.375 59.186 1.189
RESID 3 (E): CB 29.744 29.744 29.198 0.546
RESID 3 (E): H 9.242 9.242 8.803 0.439
RESID 4 (L): N 119.682 119.682 120.886 -1.204
RESID 4 (L): HA 3.952 3.952 4.029 -0.077
RESID 4 (L): C 178.027 178.027 178.663 -0.636
RESID 4 (L): CA 58.179 58.179 57.943 0.236
RESID 4 (L): CB 42.308 42.308 41.223 1.085
RESID 4 (L): H 8.952 8.952 8.152 0.800
RESID 5 (E): N 118.542 118.542 118.237 0.305
RESID 5 (E): HA 3.792 3.792 4.002 -0.210
RESID 5 (E): C 178.389 178.389 179.098 -0.709
RESID 5 (E): CA 60.051 60.051 59.817 0.234
RESID 5 (E): CB 29.983 29.983 29.464 0.519
RESID 5 (E): H 7.968 7.968 8.364 -0.396
RESID 6 (T): N 114.278 114.278 116.823 -2.545
RESID 6 (T): HA 4.015 4.015 4.037 -0.022
RESID 6 (T): C 176.990 176.990 176.749 0.241
RESID 6 (T): CA 66.450 66.450 66.755 -0.305
RESID 6 (T): CB 68.637 68.637 68.549 0.088
RESID 6 (T): H 8.177 8.177 7.498 0.679
RESID 7 (A): N 126.659 126.659 126.202 0.457
RESID 7 (A): HA 4.163 4.163 4.054 0.109
RESID 7 (A): C 179.338 179.338 179.750 -0.412
RESID 7 (A): CA 55.815 55.815 55.347 0.468
RESID 7 (A): CB 18.184 18.184 18.264 -0.080
RESID 7 (A): H 8.166 8.166 8.954 -0.788
RESID 8 (M): N 117.727 117.727 117.235 0.492
RESID 8 (M): HA 3.731 3.731 4.315 -0.584
RESID 8 (M): C 178.071 178.071 179.086 -1.015
RESID 8 (M): CA 60.447 60.447 57.146 3.301
RESID 8 (M): CB 34.928 34.928 31.464 3.464
RESID 8 (M): H 8.090 8.090 8.628 -0.538
RESID 9 (E): N 117.303 117.303 120.457 -3.154
RESID 9 (E): HA 3.907 3.907 3.982 -0.075
RESID 9 (E): C 179.261 179.261 178.986 0.275
RESID 9 (E): CA 60.030 60.030 59.727 0.303
RESID 9 (E): CB 29.499 29.499 29.466 0.033
RESID 9 (E): H 8.603 8.603 8.955 -0.352
RESID 10 (T): N 117.583 117.583 118.009 -0.426
RESID 10 (T): HA 4.088 4.088 4.070 0.018
RESID 10 (T): C 175.758 175.758 176.663 -0.905
RESID 10 (T): CA 67.439 67.439 67.483 -0.044
RESID 10 (T): CB 68.014 68.014 68.494 -0.480
RESID 10 (T): H 8.483 8.483 8.644 -0.161
RESID 11 (L): N 119.623 119.623 122.163 -2.540
RESID 11 (L): HA 3.970 3.970 4.370 -0.400
RESID 11 (L): C 178.935 178.935 179.407 -0.472
RESID 11 (L): CA 59.175 59.175 58.324 0.851
RESID 11 (L): CB 41.861 41.861 41.790 0.071
RESID 11 (L): H 8.013 8.013 7.939 0.074
RESID 12 (I): N 119.751 119.751 120.312 -0.561
RESID 12 (I): HA 3.993 3.993 3.632 0.361
RESID 12 (I): C 177.717 177.717 178.248 -0.531
RESID 12 (I): CA 65.748 65.748 64.350 1.398
RESID 12 (I): CB 39.266 39.266 36.406 2.860
RESID 12 (I): H 7.708 7.708 8.667 -0.959
RESID 13 (N): N 121.260 121.260 119.434 1.826
RESID 13 (N): HA 4.567 4.567 4.549 0.018
RESID 13 (N): C 178.941 178.941 178.270 0.671
RESID 13 (N): CA 56.339 56.339 57.387 -1.048
RESID 13 (N): CB 38.094 38.094 38.618 -0.524
RESID 13 (N): H 9.125 9.125 8.846 0.279
RESID 14 (V): N 120.868 120.868 120.716 0.152
RESID 14 (V): HA 3.867 3.867 3.673 0.194
RESID 14 (V): C 177.827 177.827 177.666 0.161
RESID 14 (V): CA 66.715 66.715 67.108 -0.393
RESID 14 (V): CB 31.902 31.902 31.950 -0.048
RESID 14 (V): H 8.965 8.965 8.132 0.833
RESID 15 (F): N 117.672 117.672 120.796 -3.124
RESID 15 (F): HA 3.446 3.446 3.817 -0.371
RESID 15 (F): C 177.713 177.713 177.845 -0.132
RESID 15 (F): CA 62.441 62.441 61.968 0.473
RESID 15 (F): CB 39.181 39.181 39.094 0.087
RESID 15 (F): H 6.968 6.968 8.625 -1.657
RESID 16 (H): N 115.122 115.122 119.587 -4.465
RESID 16 (H): HA 4.369 4.369 4.170 0.199
RESID 16 (H): C 176.987 176.987 177.508 -0.521
RESID 16 (H): CA 58.413 58.413 60.789 -2.376
RESID 16 (H): CB 28.260 28.260 29.836 -1.576
RESID 16 (H): H 8.020 8.020 9.128 -1.108
RESID 17 (A): N 122.533 122.533 121.820 0.713
RESID 17 (A): HA 4.117 4.117 3.947 0.170
RESID 17 (A): CA 54.064 54.064 54.999 -0.935
RESID 17 (A): CB 17.908 17.908 18.079 -0.171
RESID 17 (A): H 8.282 8.282 8.631 -0.349
RESID 18 (H): N 113.127 113.127 115.336 -2.209
RESID 18 (H): HA 4.408 4.408 4.382 0.026
RESID 18 (H): CA 57.248 57.248 58.635 -1.387
RESID 18 (H): CB 31.262 31.262 29.892 1.370
RESID 18 (H): H 7.124 7.124 8.160 -1.036
RESID 19 (S): HA 3.963 3.963 4.133 -0.170
RESID 19 (S): CA 59.969 59.969 61.810 -1.841
RESID 19 (S): CB 62.416 62.416 62.550 -0.134
RESID 20 (G): N 107.243 107.243 108.392 -1.149
RESID 20 (G): CA 46.114 46.114 46.284 -0.170
RESID 20 (G): H 7.915 7.915 7.935 -0.020
RESID 21 (K): HA 3.957 3.957 4.069 -0.112
RESID 21 (K): CA 58.045 58.045 58.518 -0.473
RESID 21 (K): CB 31.937 31.937 32.682 -0.745
RESID 22 (E): HA 4.042 4.042 4.365 -0.323
RESID 22 (E): CA 58.755 58.755 55.967 2.788
RESID 22 (E): CB 30.184 30.184 30.173 0.011
RESID 23 (G): N 111.113 111.113 109.455 1.658
RESID 23 (G): CA 46.790 46.790 44.512 2.278
RESID 23 (G): H 8.435 8.435 7.900 0.535
RESID 24 (D): N 123.994 123.994 118.777 5.217
RESID 24 (D): HA 4.496 4.496 4.381 0.115
RESID 24 (D): CA 54.286 54.286 54.128 0.158
RESID 24 (D): CB 42.002 42.002 42.007 -0.005
RESID 24 (D): H 8.501 8.501 8.075 0.426
RESID 25 (K): HA 4.442 4.442 3.981 0.461
RESID 25 (K): CA 56.523 56.523 58.469 -1.946
RESID 25 (K): CB 33.271 33.271 32.311 0.960
RESID 26 (Y): N 119.967 119.967 115.997 3.970
RESID 26 (Y): HA 4.792 4.792 4.685 0.107
RESID 26 (Y): CA 57.019 57.019 56.509 0.510
RESID 26 (Y): CB 38.431 38.431 38.894 -0.463
RESID 26 (Y): H 8.712 8.712 7.053 1.659
RESID 27 (K): HA 5.299 5.299 4.863 0.436
RESID 27 (K): C 174.308 174.308 173.274 1.034
RESID 27 (K): CA 54.365 54.365 55.025 -0.660
RESID 27 (K): CB 37.394 37.394 37.742 -0.347
RESID 28 (L): N 121.194 121.194 122.196 -1.002
RESID 28 (L): HA 4.720 4.720 4.572 0.148
RESID 28 (L): C 178.895 178.895 174.615 4.280
RESID 28 (L): CA 52.968 52.968 53.077 -0.109
RESID 28 (L): CB 46.211 46.211 45.298 0.913
RESID 28 (L): H 8.632 8.632 8.446 0.186
RESID 29 (S): N 119.705 119.705 122.281 -2.576
RESID 29 (S): HA 4.987 4.987 4.725 0.262
RESID 29 (S): C 175.742 175.742 175.294 0.448
RESID 29 (S): CA 57.873 57.873 58.067 -0.194
RESID 29 (S): CB 64.531 64.531 64.345 0.186
RESID 29 (S): H 8.901 8.901 9.417 -0.516
RESID 30 (K): N 124.208 124.208 122.741 1.467
RESID 30 (K): HA 3.814 3.814 4.086 -0.272
RESID 30 (K): C 178.469 178.469 178.455 0.014
RESID 30 (K): CA 61.433 61.433 58.093 3.340
RESID 30 (K): CB 32.269 32.269 31.674 0.596
RESID 30 (K): H 8.836 8.836 8.166 0.670
RESID 31 (K): N 119.570 119.570 121.088 -1.518
RESID 31 (K): HA 4.046 4.046 4.044 0.002
RESID 31 (K): C 179.409 179.409 179.209 0.200
RESID 31 (K): CA 59.223 59.223 59.927 -0.704
RESID 31 (K): CB 32.386 32.386 31.996 0.390
RESID 31 (K): H 8.597 8.597 8.148 0.449
RESID 32 (E): N 119.551 119.551 118.722 0.829
RESID 32 (E): HA 4.046 4.046 4.240 -0.194
RESID 32 (E): CA 58.998 58.998 58.087 0.911
RESID 32 (E): CB 28.470 28.470 29.789 -1.319
RESID 32 (E): H 7.442 7.442 8.234 -0.792
RESID 33 (L): N 121.725 121.725 121.928 -0.203
RESID 33 (L): HA 4.068 4.068 3.903 0.165
RESID 33 (L): C 177.279 177.279 178.283 -1.004
RESID 33 (L): CA 57.396 57.396 58.391 -0.995
RESID 33 (L): CB 40.585 40.585 41.521 -0.936
RESID 33 (L): H 8.579 8.579 7.971 0.608
RESID 34 (K): N 120.543 120.543 118.288 2.255
RESID 34 (K): HA 3.636 3.636 3.930 -0.294
RESID 34 (K): C 177.868 177.868 178.865 -0.997
RESID 34 (K): CA 60.704 60.704 60.091 0.613
RESID 34 (K): CB 31.870 31.870 32.081 -0.211
RESID 34 (K): H 8.618 8.618 7.790 0.828
RESID 35 (E): N 117.340 117.340 119.470 -2.130
RESID 35 (E): HA 4.007 4.007 4.074 -0.067
RESID 35 (E): C 179.008 179.008 178.991 0.017
RESID 35 (E): CA 59.366 59.366 58.868 0.498
RESID 35 (E): CB 29.195 29.195 29.482 -0.287
RESID 35 (E): H 7.713 7.713 7.473 0.240
RESID 36 (L): N 122.745 122.745 122.625 0.120
RESID 36 (L): HA 4.013 4.013 3.936 0.077
RESID 36 (L): C 178.646 178.646 178.617 0.029
RESID 36 (L): CA 58.376 58.376 57.719 0.657
RESID 36 (L): CB 41.888 41.888 41.367 0.521
RESID 36 (L): H 8.150 8.150 8.620 -0.470
RESID 37 (L): N 118.881 118.881 118.937 -0.056
RESID 37 (L): HA 3.748 3.748 4.025 -0.277
RESID 37 (L): CA 58.361 58.361 58.404 -0.043
RESID 37 (L): CB 41.413 41.413 41.204 0.209
RESID 37 (L): H 8.495 8.495 8.797 -0.302
RESID 38 (Q): N 115.311 115.311 117.180 -1.869
RESID 38 (Q): HA 3.789 3.789 4.019 -0.230
RESID 38 (Q): C 177.826 177.826 178.058 -0.232
RESID 38 (Q): CA 58.860 58.860 58.582 0.278
RESID 38 (Q): CB 28.321 28.321 28.071 0.250
RESID 38 (Q): H 8.348 8.348 7.677 0.671
RESID 39 (T): N 112.151 112.151 114.610 -2.459
RESID 39 (T): HA 4.186 4.186 4.059 0.127
RESID 39 (T): C 177.166 177.166 177.026 0.140
RESID 39 (T): CA 65.284 65.284 66.471 -1.187
RESID 39 (T): CB 69.179 69.179 68.883 0.296
RESID 39 (T): H 7.872 7.872 8.019 -0.147
RESID 40 (E): N 119.602 119.602 120.777 -1.175
RESID 40 (E): HA 4.366 4.366 4.291 0.075
RESID 40 (E): C 178.228 178.228 178.476 -0.248
RESID 40 (E): CA 58.623 58.623 58.251 0.372
RESID 40 (E): CB 30.934 30.934 29.669 1.265
RESID 40 (E): H 8.713 8.713 8.163 0.550
RESID 41 (L): N 118.018 118.018 120.876 -2.858
RESID 41 (L): HA 5.132 5.132 4.753 0.379
RESID 41 (L): C 176.993 176.993 177.101 -0.108
RESID 41 (L): CA 52.819 52.819 53.588 -0.769
RESID 41 (L): CB 41.962 41.962 40.999 0.963
RESID 41 (L): H 8.243 8.243 7.810 0.433
RESID 42 (S): N 114.483 114.483 117.358 -2.875
RESID 42 (S): HA 3.950 3.950 4.354 -0.404
RESID 42 (S): C 176.651 176.651 176.897 -0.246
RESID 42 (S): CA 62.225 62.225 62.294 -0.069
RESID 42 (S): CB 62.675 62.675 62.898 -0.223
RESID 42 (S): H 7.019 7.019 7.595 -0.576
RESID 43 (G): N 109.381 109.381 109.321 0.060
RESID 43 (G): C 176.476 176.476 175.808 0.668
RESID 43 (G): CA 47.019 47.019 46.936 0.083
RESID 43 (G): H 8.666 8.666 8.820 -0.154
RESID 44 (F): N 124.390 124.390 121.788 2.602
RESID 44 (F): HA 4.327 4.327 4.825 -0.498
RESID 44 (F): C 176.516 176.516 178.057 -1.541
RESID 44 (F): CA 60.094 60.094 60.456 -0.362
RESID 44 (F): CB 39.224 39.224 38.946 0.278
RESID 44 (F): H 8.226 8.226 7.888 0.338
RESID 45 (L): N 117.156 117.156 120.082 -2.926
RESID 45 (L): HA 3.418 3.418 4.057 -0.639
RESID 45 (L): C 179.673 179.673 178.193 1.480
RESID 45 (L): CA 57.522 57.522 57.780 -0.258
RESID 45 (L): CB 40.614 40.614 41.664 -1.050
RESID 45 (L): H 8.627 8.627 8.898 -0.271
RESID 46 (D): N 117.663 117.663 118.854 -1.191
RESID 46 (D): HA 4.345 4.345 4.390 -0.045
RESID 46 (D): C 177.844 177.844 178.605 -0.761
RESID 46 (D): CA 56.784 56.784 56.897 -0.113
RESID 46 (D): CB 41.130 41.130 41.288 -0.158
RESID 46 (D): H 7.933 7.933 8.437 -0.504
RESID 47 (A): N 119.795 119.795 121.687 -1.892
RESID 47 (A): HA 4.203 4.203 4.063 0.140
RESID 47 (A): C 179.300 179.300 178.496 0.804
RESID 47 (A): CA 53.362 53.362 54.434 -1.072
RESID 47 (A): CB 19.011 19.011 19.047 -0.036
RESID 47 (A): H 7.380 7.380 7.886 -0.506
RESID 48 (Q): N 115.955 115.955 113.947 2.008
RESID 48 (Q): HA 4.270 4.270 4.528 -0.258
RESID 48 (Q): C 175.355 175.355 176.119 -0.764
RESID 48 (Q): CA 54.026 54.026 54.391 -0.365
RESID 48 (Q): CB 28.560 28.560 27.296 1.264
RESID 48 (Q): H 7.369 7.369 7.698 -0.329
RESID 49 (K): N 119.402 119.402 121.502 -2.100
RESID 49 (K): HA 4.016 4.016 4.014 0.002
RESID 49 (K): C 176.255 176.255 176.785 -0.530
RESID 49 (K): CA 58.184 58.184 59.844 -1.660
RESID 49 (K): CB 32.103 32.103 32.320 -0.217
RESID 49 (K): H 7.152 7.152 7.585 -0.433
RESID 50 (D): N 117.172 117.172 115.564 1.608
RESID 50 (D): HA 4.595 4.595 4.605 -0.010
RESID 50 (D): C 175.916 175.916 175.877 0.039
RESID 50 (D): CA 54.217 54.217 54.372 -0.155
RESID 50 (D): CB 40.309 40.309 40.842 -0.533
RESID 50 (D): H 8.338 8.338 8.380 -0.042
RESID 51 (V): N 121.648 121.648 120.573 1.075
RESID 51 (V): HA 3.997 3.997 4.046 -0.049
RESID 51 (V): C 177.128 177.128 176.627 0.501
RESID 51 (V): CA 62.404 62.404 62.180 0.224
RESID 51 (V): CB 31.921 31.921 32.469 -0.548
RESID 51 (V): H 7.604 7.604 7.222 0.382
RESID 52 (D): N 129.202 129.202 127.194 2.008
RESID 52 (D): HA 4.273 4.273 4.309 -0.036
RESID 52 (D): CA 58.183 58.183 57.627 0.556
RESID 52 (D): CB 40.935 40.935 41.068 -0.133
RESID 52 (D): H 8.702 8.702 9.043 -0.341
RESID 53 (A): N 118.401 118.401 123.436 -5.035
RESID 53 (A): HA 4.012 4.012 4.062 -0.050
RESID 53 (A): C 179.448 179.448 178.947 0.501
RESID 53 (A): CA 55.053 55.053 55.127 -0.074
RESID 53 (A): CB 19.364 19.364 18.311 1.053
RESID 53 (A): H 8.478 8.478 8.450 0.028
RESID 54 (V): N 115.050 115.050 118.667 -3.617
RESID 54 (V): HA 3.542 3.542 3.633 -0.091
RESID 54 (V): C 177.000 177.000 176.923 0.077
RESID 54 (V): CA 65.220 65.220 66.267 -1.047
RESID 54 (V): CB 32.059 32.059 31.568 0.491
RESID 54 (V): H 6.988 6.988 7.598 -0.610
RESID 55 (D): N 120.834 120.834 118.503 2.331
RESID 55 (D): HA 4.278 4.278 4.312 -0.034
RESID 55 (D): C 178.307 178.307 178.251 0.056
RESID 55 (D): CA 57.623 57.623 57.644 -0.021
RESID 55 (D): CB 41.777 41.777 40.737 1.040
RESID 55 (D): H 8.157 8.157 8.375 -0.218
RESID 56 (K): N 115.672 115.672 119.855 -4.183
RESID 56 (K): HA 3.888 3.888 4.008 -0.120
RESID 56 (K): C 179.372 179.372 179.228 0.144
RESID 56 (K): CA 59.608 59.608 59.486 0.122
RESID 56 (K): CB 32.378 32.378 32.562 -0.184
RESID 56 (K): H 8.348 8.348 7.386 0.962
RESID 57 (V): N 118.238 118.238 120.416 -2.178
RESID 57 (V): HA 3.729 3.729 3.648 0.081
RESID 57 (V): C 177.541 177.541 177.903 -0.362
RESID 57 (V): CA 65.702 65.702 66.344 -0.642
RESID 57 (V): CB 31.918 31.918 31.417 0.501
RESID 57 (V): H 7.003 7.003 8.714 -1.711
RESID 58 (M): N 115.998 115.998 118.713 -2.715
RESID 58 (M): HA 4.313 4.313 4.024 0.288
RESID 58 (M): C 179.857 179.857 178.101 1.756
RESID 58 (M): CA 56.717 56.717 59.170 -2.453
RESID 58 (M): CB 32.366 32.366 32.489 -0.123
RESID 58 (M): H 7.836 7.836 8.266 -0.430
RESID 59 (K): N 119.682 119.682 119.990 -0.308
RESID 59 (K): HA 4.088 4.088 4.050 0.038
RESID 59 (K): CA 59.442 59.442 58.765 0.677
RESID 59 (K): CB 32.504 32.504 31.935 0.569
RESID 59 (K): H 8.619 8.619 8.325 0.294
RESID 60 (E): N 119.917 119.917 119.629 0.288
RESID 60 (E): HA 3.936 3.936 4.166 -0.230
RESID 60 (E): CA 59.240 59.240 59.454 -0.214
RESID 60 (E): CB 30.089 30.089 29.442 0.647
RESID 60 (E): H 7.721 7.721 8.456 -0.735
RESID 61 (L): N 116.614 116.614 117.228 -0.614
RESID 61 (L): HA 4.023 4.023 4.101 -0.078
RESID 61 (L): C 175.845 175.845 179.239 -3.394
RESID 61 (L): CA 56.515 56.515 57.958 -1.442
RESID 61 (L): CB 41.218 41.218 40.717 0.501
RESID 61 (L): H 7.429 7.429 7.358 0.071
RESID 62 (D): N 116.147 116.147 118.911 -2.764
RESID 62 (D): HA 4.523 4.523 4.712 -0.189
RESID 62 (D): C 177.790 177.790 177.728 0.062
RESID 62 (D): CA 55.426 55.426 56.553 -1.127
RESID 62 (D): CB 41.880 41.880 40.218 1.662
RESID 62 (D): H 7.423 7.423 8.082 -0.659
RESID 63 (E): N 119.660 119.660 119.239 0.421
RESID 63 (E): HA 4.136 4.136 3.988 0.148
RESID 63 (E): CA 57.377 57.377 59.002 -1.625
RESID 63 (E): CB 29.989 29.989 29.637 0.352
RESID 63 (E): H 7.837 7.837 7.633 0.204
RESID 64 (N): N 118.376 118.376 117.159 1.217
RESID 64 (N): HA 4.862 4.862 4.659 0.203
RESID 64 (N): C 176.216 176.216 177.734 -1.518
RESID 64 (N): CA 52.688 52.688 54.469 -1.782
RESID 64 (N): CB 38.185 38.185 38.927 -0.742
RESID 64 (N): H 8.012 8.012 7.634 0.378
RESID 65 (G): N 107.248 107.248 108.120 -0.872
RESID 65 (G): C 173.971 173.971 174.337 -0.366
RESID 65 (G): CA 47.136 47.136 44.766 2.370
RESID 65 (G): H 7.989 7.989 8.565 -0.576
RESID 66 (D): N 116.989 116.989 122.269 -5.280
RESID 66 (D): HA 4.788 4.788 4.667 0.121
RESID 66 (D): C 177.289 177.289 176.972 0.317
RESID 66 (D): CA 54.166 54.166 56.667 -2.501
RESID 66 (D): CB 40.987 40.987 41.301 -0.314
RESID 66 (D): H 8.233 8.233 8.645 -0.412
RESID 67 (G): N 108.642 108.642 106.376 2.266
RESID 67 (G): C 172.757 172.757 173.042 -0.285
RESID 67 (G): CA 45.216 45.216 45.201 0.015
RESID 67 (G): H 8.274 8.274 8.037 0.237
RESID 68 (E): N 118.614 118.614 119.000 -0.386
RESID 68 (E): HA 4.955 4.955 4.780 0.175
RESID 68 (E): C 175.881 175.881 174.211 1.670
RESID 68 (E): CA 55.365 55.365 55.157 0.208
RESID 68 (E): CB 33.488 33.488 33.210 0.278
RESID 68 (E): H 8.404 8.404 7.671 0.733
RESID 69 (V): N 117.572 117.572 119.555 -1.983
RESID 69 (V): HA 4.765 4.765 4.970 -0.205
RESID 69 (V): C 174.820 174.820 173.756 1.064
RESID 69 (V): CA 59.951 59.951 59.395 0.556
RESID 69 (V): CB 34.352 34.352 35.196 -0.843
RESID 69 (V): H 9.167 9.167 9.131 0.036
RESID 70 (D): N 122.616 122.616 126.957 -4.341
RESID 70 (D): HA 5.214 5.214 5.045 0.169
RESID 70 (D): C 175.822 175.822 176.107 -0.285
RESID 70 (D): CA 51.376 51.376 52.576 -1.200
RESID 70 (D): CB 42.192 42.192 43.571 -1.379
RESID 70 (D): H 8.292 8.292 8.396 -0.104
RESID 71 (F): N 119.243 119.243 119.428 -0.185
RESID 71 (F): HA 2.751 2.751 3.657 -0.906
RESID 71 (F): C 176.387 176.387 176.915 -0.528
RESID 71 (F): CA 62.965 62.965 61.676 1.289
RESID 71 (F): CB 39.141 39.141 39.223 -0.082
RESID 71 (F): H 8.889 8.889 8.391 0.498
RESID 72 (Q): N 116.655 116.655 117.191 -0.536
RESID 72 (Q): HA 3.708 3.708 3.770 -0.062
RESID 72 (Q): C 177.102 177.102 178.503 -1.401
RESID 72 (Q): CA 59.275 59.275 59.146 0.129
RESID 72 (Q): CB 28.167 28.167 28.542 -0.375
RESID 72 (Q): H 8.021 8.021 9.252 -1.231
RESID 73 (E): N 119.195 119.195 120.141 -0.946
RESID 73 (E): HA 4.493 4.493 4.005 0.488
RESID 73 (E): CA 55.179 55.179 59.103 -3.925
RESID 73 (E): CB 31.814 31.814 29.717 2.097
RESID 73 (E): H 8.066 8.066 8.567 -0.501
RESID 74 (Y): HA 4.086 4.086 4.101 -0.015
RESID 74 (Y): CA 60.497 60.497 61.084 -0.587
RESID 74 (Y): CB 37.826 37.826 38.519 -0.693
RESID 75 (V): N 120.072 120.072 116.511 3.561
RESID 75 (V): HA 2.983 2.983 3.097 -0.114
RESID 75 (V): C 177.295 177.295 177.325 -0.030
RESID 75 (V): CA 65.692 65.692 65.967 -0.275
RESID 75 (V): CB 30.618 30.618 30.671 -0.053
RESID 75 (V): H 8.291 8.291 8.186 0.105
RESID 76 (V): N 121.367 121.367 119.747 1.620
RESID 76 (V): HA 3.520 3.520 3.528 -0.008
RESID 76 (V): C 178.847 178.847 177.219 1.628
RESID 76 (V): CA 66.553 66.553 65.876 0.677
RESID 76 (V): CB 31.388 31.388 31.526 -0.138
RESID 76 (V): H 7.571 7.571 7.189 0.382
RESID 77 (L): N 123.054 123.054 121.088 1.966
RESID 77 (L): HA 4.129 4.129 3.993 0.136
RESID 77 (L): C 179.065 179.065 178.051 1.014
RESID 77 (L): CA 58.492 58.492 58.171 0.321
RESID 77 (L): CB 41.296 41.296 41.585 -0.289
RESID 77 (L): H 7.360 7.360 7.764 -0.404
RESID 78 (V): N 119.163 119.163 116.367 2.796
RESID 78 (V): HA 3.273 3.273 3.544 -0.271
RESID 78 (V): C 180.217 180.217 177.611 2.606
RESID 78 (V): CA 67.270 67.270 66.432 0.838
RESID 78 (V): CB 31.181 31.181 30.855 0.326
RESID 78 (V): H 8.192 8.192 7.548 0.644
RESID 79 (A): N 125.884 125.884 122.760 3.124
RESID 79 (A): HA 3.797 3.797 3.828 -0.031
RESID 79 (A): C 178.708 178.708 179.003 -0.295
RESID 79 (A): CA 55.891 55.891 55.146 0.745
RESID 79 (A): CB 17.363 17.363 17.675 -0.312
RESID 79 (A): H 9.067 9.067 8.391 0.676
RESID 80 (A): N 121.108 121.108 121.986 -0.878
RESID 80 (A): HA 4.124 4.124 3.967 0.157
RESID 80 (A): C 182.175 182.175 179.650 2.525
RESID 80 (A): CA 55.423 55.423 55.223 0.200
RESID 80 (A): CB 17.669 17.669 18.054 -0.385
RESID 80 (A): H 7.776 7.776 8.576 -0.800
RESID 81 (L): N 118.519 118.519 118.228 0.291
RESID 81 (L): HA 4.118 4.118 3.970 0.148
RESID 81 (L): C 177.959 177.959 179.566 -1.607
RESID 81 (L): CA 57.489 57.489 57.770 -0.281
RESID 81 (L): CB 42.169 42.169 41.658 0.511
RESID 81 (L): H 8.097 8.097 7.856 0.241
RESID 82 (T): N 119.572 119.572 116.609 2.963
RESID 82 (T): HA 3.777 3.777 3.718 0.059
RESID 82 (T): C 176.911 176.911 176.807 0.104
RESID 82 (T): CA 68.058 68.058 66.943 1.115
RESID 82 (T): CB 67.402 67.402 68.552 -1.150
RESID 82 (T): H 8.537 8.537 8.196 0.341
RESID 83 (V): N 123.805 123.805 122.096 1.709
RESID 83 (V): HA 3.730 3.730 3.834 -0.104
RESID 83 (V): C 177.787 177.787 177.331 0.456
RESID 83 (V): CA 67.394 67.394 65.858 1.536
RESID 83 (V): CB 31.691 31.691 31.312 0.379
RESID 83 (V): H 8.283 8.283 8.761 -0.478
RESID 84 (A): N 121.134 121.134 122.436 -1.302
RESID 84 (A): HA 4.236 4.236 3.954 0.282
RESID 84 (A): C 180.511 180.511 179.517 0.994
RESID 84 (A): CA 55.175 55.175 55.067 0.108
RESID 84 (A): CB 17.427 17.427 18.367 -0.940
RESID 84 (A): H 7.466 7.466 7.983 -0.517
RESID 85 (M): N 121.755 121.755 117.307 4.448
RESID 85 (M): HA 3.796 3.796 4.236 -0.440
RESID 85 (M): CA 59.656 59.656 58.348 1.308
RESID 85 (M): CB 33.653 33.653 33.196 0.457
RESID 85 (M): H 8.549 8.549 8.390 0.159
RESID 86 (N): N 119.410 119.410 118.950 0.460
RESID 86 (N): HA 4.152 4.152 4.688 -0.536
RESID 86 (N): C 176.834 176.834 176.736 0.098
RESID 86 (N): CA 58.062 58.062 56.664 1.398
RESID 86 (N): CB 39.930 39.930 38.643 1.287
RESID 86 (N): H 8.615 8.615 8.987 -0.372
RESID 87 (N): N 117.077 117.077 117.966 -0.889
RESID 87 (N): HA 4.446 4.446 2.582 1.864
RESID 87 (N): C 176.906 176.906 176.673 0.233
RESID 87 (N): CA 55.602 55.602 55.384 0.218
RESID 87 (N): CB 37.576 37.576 38.098 -0.522
RESID 87 (N): H 8.286 8.286 7.706 0.580
RESID 88 (F): N 119.698 119.698 120.327 -0.629
RESID 88 (F): HA 4.478 4.478 4.017 0.461
RESID 88 (F): C 177.057 177.057 176.661 0.396
RESID 88 (F): CA 59.546 59.546 61.085 -1.539
RESID 88 (F): CB 39.611 39.611 38.729 0.882
RESID 88 (F): H 7.909 7.909 7.712 0.197
RESID 89 (F): N 116.219 116.219 117.501 -1.282
RESID 89 (F): HA 4.210 4.210 3.901 0.309
RESID 89 (F): C 177.637 177.637 177.528 0.109
RESID 89 (F): CA 58.752 58.752 61.534 -2.782
RESID 89 (F): CB 39.781 39.781 38.599 1.183
RESID 89 (F): H 8.049 8.049 7.972 0.077
RESID 90 (W): N 117.712 117.712 118.482 -0.770
RESID 90 (W): HA 4.528 4.528 4.476 0.052
RESID 90 (W): C 176.741 176.741 178.161 -1.420
RESID 90 (W): CA 58.109 58.109 58.634 -0.525
RESID 90 (W): CB 29.720 29.720 28.624 1.096
RESID 90 (W): H 8.257 8.257 7.568 0.689
RESID 91 (E): N 120.493 120.493 115.864 4.629
RESID 91 (E): HA 4.428 4.428 4.420 0.008
RESID 91 (E): C 176.393 176.393 176.000 0.393
RESID 91 (E): CA 57.193 57.193 55.999 1.194
RESID 91 (E): CB 29.850 29.850 30.340 -0.490
RESID 91 (E): H 7.988 7.988 8.393 -0.405
RESID 92 (N): N 119.006 119.006 119.893 -0.887
RESID 92 (N): HA 4.787 4.787 3.994 0.793
RESID 92 (N): C 174.284 174.284 173.934 0.350
RESID 92 (N): CA 53.198 53.198 54.485 -1.287
RESID 92 (N): CB 39.233 39.233 38.295 0.938
RESID 92 (N): H 8.203 8.203 7.698 0.505
N HA C CA CB H
RESID 3 (E): 3.178 0.064 0.443 1.189 0.546 0.439
RESID 4 (L): -1.204 -0.077 -0.636 0.236 1.085 0.800
RESID 5 (E): 0.305 -0.210 -0.709 0.234 0.519 -0.396
RESID 6 (T): -2.545 -0.022 0.241 -0.305 0.088 0.679
RESID 7 (A): 0.457 0.109 -0.412 0.468 -0.080 -0.788
RESID 8 (M): 0.492 -0.584 -1.015 3.301 3.464 -0.538
RESID 9 (E): -3.154 -0.075 0.275 0.303 0.033 -0.352
RESID 10 (T): -0.426 0.018 -0.905 -0.044 -0.480 -0.161
RESID 11 (L): -2.540 -0.400 -0.472 0.851 0.071 0.074
RESID 12 (I): -0.561 0.361 -0.531 1.398 2.860 -0.959
RESID 13 (N): 1.826 0.018 0.671 -1.048 -0.524 0.279
RESID 14 (V): 0.152 0.194 0.161 -0.393 -0.048 0.833
RESID 15 (F): -3.124 -0.371 -0.132 0.473 0.087 -1.657
RESID 16 (H): -4.465 0.199 -0.521 -2.376 -1.576 -1.108
RESID 17 (A): 0.713 0.170 ----- -0.935 -0.171 -0.349
RESID 18 (H): -2.209 0.026 ----- -1.387 1.370 -1.036
RESID 19 (S): ----- -0.170 ----- -1.841 -0.134 -----
RESID 20 (G): -1.149 ----- ----- -0.170 ----- -0.020
RESID 21 (K): ----- -0.112 ----- -0.473 -0.745 -----
RESID 22 (E): ----- -0.323 ----- 2.788 0.011 -----
RESID 23 (G): 1.658 ----- ----- 2.278 ----- 0.535
RESID 24 (D): 5.217 0.115 ----- 0.158 -0.005 0.426
RESID 25 (K): ----- 0.461 ----- -1.946 0.960 -----
RESID 26 (Y): 3.970 0.107 ----- 0.510 -0.463 1.659
RESID 27 (K): ----- 0.436 1.034 -0.660 -0.347 -----
RESID 28 (L): -1.002 0.148 4.280 -0.109 0.913 0.186
RESID 29 (S): -2.576 0.262 0.448 -0.194 0.186 -0.516
RESID 30 (K): 1.467 -0.272 0.014 3.340 0.596 0.670
RESID 31 (K): -1.518 0.002 0.200 -0.704 0.390 0.449
RESID 32 (E): 0.829 -0.194 ----- 0.911 -1.319 -0.792
RESID 33 (L): -0.203 0.165 -1.004 -0.995 -0.936 0.608
RESID 34 (K): 2.255 -0.294 -0.997 0.613 -0.211 0.828
RESID 35 (E): -2.130 -0.067 0.017 0.498 -0.287 0.240
RESID 36 (L): 0.120 0.077 0.029 0.657 0.521 -0.470
RESID 37 (L): -0.056 -0.277 ----- -0.043 0.209 -0.302
RESID 38 (Q): -1.869 -0.230 -0.232 0.278 0.250 0.671
RESID 39 (T): -2.459 0.127 0.140 -1.187 0.296 -0.147
RESID 40 (E): -1.175 0.075 -0.248 0.372 1.265 0.550
RESID 41 (L): -2.858 0.379 -0.108 -0.769 0.963 0.433
RESID 42 (S): -2.875 -0.404 -0.246 -0.069 -0.223 -0.576
RESID 43 (G): 0.060 ----- 0.668 0.083 ----- -0.154
RESID 44 (F): 2.602 -0.498 -1.541 -0.362 0.278 0.338
RESID 45 (L): -2.926 -0.639 1.480 -0.258 -1.050 -0.271
RESID 46 (D): -1.191 -0.045 -0.761 -0.113 -0.158 -0.504
RESID 47 (A): -1.892 0.140 0.804 -1.072 -0.036 -0.506
RESID 48 (Q): 2.008 -0.258 -0.764 -0.365 1.264 -0.329
RESID 49 (K): -2.100 0.002 -0.530 -1.660 -0.217 -0.433
RESID 50 (D): 1.608 -0.010 0.039 -0.155 -0.533 -0.042
RESID 51 (V): 1.075 -0.049 0.501 0.224 -0.548 0.382
RESID 52 (D): 2.008 -0.036 ----- 0.556 -0.133 -0.341
RESID 53 (A): -5.035 -0.050 0.501 -0.074 1.053 0.028
RESID 54 (V): -3.617 -0.091 0.077 -1.047 0.491 -0.610
RESID 55 (D): 2.331 -0.034 0.056 -0.021 1.040 -0.218
RESID 56 (K): -4.183 -0.120 0.144 0.122 -0.184 0.962
RESID 57 (V): -2.178 0.081 -0.362 -0.642 0.501 -1.711
RESID 58 (M): -2.715 0.288 1.756 -2.453 -0.123 -0.430
RESID 59 (K): -0.308 0.038 ----- 0.677 0.569 0.294
RESID 60 (E): 0.288 -0.230 ----- -0.214 0.647 -0.735
RESID 61 (L): -0.614 -0.078 -3.394 -1.442 0.501 0.071
RESID 62 (D): -2.764 -0.189 0.062 -1.127 1.662 -0.659
RESID 63 (E): 0.421 0.148 ----- -1.625 0.352 0.204
RESID 64 (N): 1.217 0.203 -1.518 -1.782 -0.742 0.378
RESID 65 (G): -0.872 ----- -0.366 2.370 ----- -0.576
RESID 66 (D): -5.280 0.121 0.317 -2.501 -0.314 -0.412
RESID 67 (G): 2.266 ----- -0.285 0.015 ----- 0.237
RESID 68 (E): -0.386 0.175 1.670 0.208 0.278 0.733
RESID 69 (V): -1.983 -0.205 1.064 0.556 -0.843 0.036
RESID 70 (D): -4.341 0.169 -0.285 -1.200 -1.379 -0.104
RESID 71 (F): -0.185 -0.906 -0.528 1.289 -0.082 0.498
RESID 72 (Q): -0.536 -0.062 -1.401 0.129 -0.375 -1.231
RESID 73 (E): -0.946 0.488 ----- -3.925 2.097 -0.501
RESID 74 (Y): ----- -0.015 ----- -0.587 -0.693 -----
RESID 75 (V): 3.561 -0.114 -0.030 -0.275 -0.053 0.105
RESID 76 (V): 1.620 -0.008 1.628 0.677 -0.138 0.382
RESID 77 (L): 1.966 0.136 1.014 0.321 -0.289 -0.404
RESID 78 (V): 2.796 -0.271 2.606 0.838 0.326 0.644
RESID 79 (A): 3.124 -0.031 -0.295 0.745 -0.312 0.676
RESID 80 (A): -0.878 0.157 2.525 0.200 -0.385 -0.800
RESID 81 (L): 0.291 0.148 -1.607 -0.281 0.511 0.241
RESID 82 (T): 2.963 0.059 0.104 1.115 -1.150 0.341
RESID 83 (V): 1.709 -0.104 0.456 1.536 0.379 -0.478
RESID 84 (A): -1.302 0.282 0.994 0.108 -0.940 -0.517
RESID 85 (M): 4.448 -0.440 ----- 1.308 0.457 0.159
RESID 86 (N): 0.460 -0.536 0.098 1.398 1.287 -0.372
RESID 87 (N): -0.889 1.864 0.233 0.218 -0.522 0.580
RESID 88 (F): -0.629 0.461 0.396 -1.539 0.882 0.197
RESID 89 (F): -1.282 0.309 0.109 -2.782 1.183 0.077
RESID 90 (W): -0.770 0.052 -1.420 -0.525 1.096 0.689
RESID 91 (E): 4.629 0.008 0.393 1.194 -0.490 -0.405
RESID 92 (N): -0.887 0.793 0.350 -1.287 0.938 0.505
DATA CS_STAT_INFO N RMS: 2.292 ppm Count: 85 Average Difference: 0.276 +/- 2.289 ppm
DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 96 Average Difference: -0.005 +/- 0.324 ppm
DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 72 Average Difference: -0.062 +/- 1.066 ppm
DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 91 Average Difference: 0.090 +/- 1.240 ppm
DATA CS_STAT_INFO CB RMS: 0.863 ppm Count: 86 Average Difference: -0.179 +/- 0.849 ppm
DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 85 Average Difference: 0.041 +/- 0.607 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 117.825 -0.571
RESID 2 (S): HA 4.737 4.737 4.494 0.243
RESID 2 (S): C 175.320 175.320 175.428 -0.108
RESID 2 (S): CA 57.476 57.476 58.269 -0.792
RESID 2 (S): CB 64.594 64.594 63.890 0.704
RESID 2 (S): H 8.686 8.686 8.899 -0.213
RESID 3 (E): N 124.640 124.640 121.618 3.022
RESID 3 (E): HA 4.108 4.108 4.001 0.107
RESID 3 (E): C 178.972 178.972 178.527 0.445
RESID 3 (E): CA 60.375 60.375 60.179 0.196
RESID 3 (E): CB 29.744 29.744 29.245 0.499
RESID 3 (E): H 9.242 9.242 8.829 0.413
RESID 4 (L): N 119.682 119.682 120.576 -0.894
RESID 4 (L): HA 3.952 3.952 4.161 -0.209
RESID 4 (L): C 178.027 178.027 179.123 -1.096
RESID 4 (L): CA 58.179 58.179 58.374 -0.195
RESID 4 (L): CB 42.308 42.308 40.591 1.717
RESID 4 (L): H 8.952 8.952 8.290 0.662
RESID 5 (E): N 118.542 118.542 119.320 -0.778
RESID 5 (E): HA 3.792 3.792 4.077 -0.285
RESID 5 (E): C 178.389 178.389 179.316 -0.927
RESID 5 (E): CA 60.051 60.051 59.931 0.120
RESID 5 (E): CB 29.983 29.983 29.529 0.454
RESID 5 (E): H 7.968 7.968 8.671 -0.703
RESID 6 (T): N 114.278 114.278 117.114 -2.836
RESID 6 (T): HA 4.015 4.015 4.241 -0.226
RESID 6 (T): C 176.990 176.990 177.074 -0.084
RESID 6 (T): CA 66.450 66.450 66.620 -0.170
RESID 6 (T): CB 68.637 68.637 68.502 0.135
RESID 6 (T): H 8.177 8.177 8.799 -0.622
RESID 7 (A): N 126.659 126.659 126.624 0.035
RESID 7 (A): HA 4.163 4.163 4.096 0.067
RESID 7 (A): C 179.338 179.338 179.697 -0.359
RESID 7 (A): CA 55.815 55.815 55.286 0.529
RESID 7 (A): CB 18.184 18.184 18.263 -0.079
RESID 7 (A): H 8.166 8.166 8.935 -0.769
RESID 8 (M): N 117.727 117.727 117.384 0.343
RESID 8 (M): HA 3.731 3.731 4.314 -0.583
RESID 8 (M): C 178.071 178.071 179.088 -1.017
RESID 8 (M): CA 60.447 60.447 57.170 3.277
RESID 8 (M): CB 34.928 34.928 31.437 3.491
RESID 8 (M): H 8.090 8.090 8.518 -0.428
RESID 9 (E): N 117.303 117.303 120.502 -3.199
RESID 9 (E): HA 3.907 3.907 3.959 -0.052
RESID 9 (E): C 179.261 179.261 179.220 0.041
RESID 9 (E): CA 60.030 60.030 59.726 0.304
RESID 9 (E): CB 29.499 29.499 29.480 0.019
RESID 9 (E): H 8.603 8.603 9.147 -0.544
RESID 10 (T): N 117.583 117.583 117.624 -0.041
RESID 10 (T): HA 4.088 4.088 4.109 -0.021
RESID 10 (T): C 175.758 175.758 176.862 -1.104
RESID 10 (T): CA 67.439 67.439 66.670 0.769
RESID 10 (T): CB 68.014 68.014 68.334 -0.320
RESID 10 (T): H 8.483 8.483 8.816 -0.333
RESID 11 (L): N 119.623 119.623 122.388 -2.765
RESID 11 (L): HA 3.970 3.970 4.399 -0.429
RESID 11 (L): C 178.935 178.935 179.528 -0.593
RESID 11 (L): CA 59.175 59.175 58.463 0.712
RESID 11 (L): CB 41.861 41.861 41.839 0.022
RESID 11 (L): H 8.013 8.013 8.232 -0.219
RESID 12 (I): N 119.751 119.751 120.432 -0.681
RESID 12 (I): HA 3.993 3.993 3.534 0.459
RESID 12 (I): C 177.717 177.717 178.219 -0.502
RESID 12 (I): CA 65.748 65.748 64.232 1.516
RESID 12 (I): CB 39.266 39.266 36.244 3.022
RESID 12 (I): H 7.708 7.708 8.792 -1.084
RESID 13 (N): N 121.260 121.260 119.544 1.716
RESID 13 (N): HA 4.567 4.567 4.507 0.060
RESID 13 (N): C 178.941 178.941 178.231 0.710
RESID 13 (N): CA 56.339 56.339 57.544 -1.205
RESID 13 (N): CB 38.094 38.094 38.683 -0.589
RESID 13 (N): H 9.125 9.125 8.776 0.349
RESID 14 (V): N 120.868 120.868 120.907 -0.039
RESID 14 (V): HA 3.867 3.867 3.729 0.138
RESID 14 (V): C 177.827 177.827 177.887 -0.060
RESID 14 (V): CA 66.715 66.715 67.216 -0.501
RESID 14 (V): CB 31.902 31.902 32.054 -0.152
RESID 14 (V): H 8.965 8.965 8.199 0.766
RESID 15 (F): N 117.672 117.672 120.886 -3.214
RESID 15 (F): HA 3.446 3.446 3.838 -0.392
RESID 15 (F): C 177.713 177.713 177.706 0.007
RESID 15 (F): CA 62.441 62.441 61.968 0.473
RESID 15 (F): CB 39.181 39.181 39.095 0.086
RESID 15 (F): H 6.968 6.968 8.942 -1.974
RESID 16 (H): N 115.122 115.122 121.050 -5.928
RESID 16 (H): HA 4.369 4.369 4.284 0.085
RESID 16 (H): C 176.987 176.987 177.416 -0.429
RESID 16 (H): CA 58.413 58.413 58.729 -0.316
RESID 16 (H): CB 28.260 28.260 29.610 -1.350
RESID 16 (H): H 8.020 8.020 9.480 -1.460
RESID 17 (A): N 122.533 122.533 121.675 0.858
RESID 17 (A): HA 4.117 4.117 3.794 0.323
RESID 17 (A): CA 54.064 54.064 55.076 -1.012
RESID 17 (A): CB 17.908 17.908 17.952 -0.044
RESID 17 (A): H 8.282 8.282 8.768 -0.486
RESID 18 (H): N 113.127 113.127 116.449 -3.322
RESID 18 (H): HA 4.408 4.408 4.243 0.165
RESID 18 (H): CA 57.248 57.248 59.641 -2.393
RESID 18 (H): CB 31.262 31.262 29.761 1.501
RESID 18 (H): H 7.124 7.124 8.521 -1.397
RESID 19 (S): HA 3.963 3.963 4.229 -0.266
RESID 19 (S): CA 59.969 59.969 62.015 -2.046
RESID 19 (S): CB 62.416 62.416 62.680 -0.264
RESID 20 (G): N 107.243 107.243 108.149 -0.906
RESID 20 (G): CA 46.114 46.114 46.542 -0.429
RESID 20 (G): H 7.915 7.915 8.252 -0.337
RESID 21 (K): HA 3.957 3.957 4.034 -0.077
RESID 21 (K): CA 58.045 58.045 58.635 -0.590
RESID 21 (K): CB 31.937 31.937 32.338 -0.401
RESID 22 (E): HA 4.042 4.042 4.428 -0.386
RESID 22 (E): CA 58.755 58.755 56.726 2.029
RESID 22 (E): CB 30.184 30.184 30.602 -0.417
RESID 23 (G): N 111.113 111.113 107.433 3.680
RESID 23 (G): CA 46.790 46.790 44.875 1.915
RESID 23 (G): H 8.435 8.435 7.636 0.799
RESID 24 (D): N 123.994 123.994 118.370 5.624
RESID 24 (D): HA 4.496 4.496 4.344 0.152
RESID 24 (D): CA 54.286 54.286 54.692 -0.406
RESID 24 (D): CB 42.002 42.002 42.120 -0.118
RESID 24 (D): H 8.501 8.501 8.140 0.361
RESID 25 (K): HA 4.442 4.442 4.060 0.382
RESID 25 (K): CA 56.523 56.523 57.857 -1.334
RESID 25 (K): CB 33.271 33.271 32.774 0.497
RESID 26 (Y): N 119.967 119.967 114.575 5.392
RESID 26 (Y): HA 4.792 4.792 4.841 -0.049
RESID 26 (Y): CA 57.019 57.019 56.712 0.307
RESID 26 (Y): CB 38.431 38.431 38.785 -0.354
RESID 26 (Y): H 8.712 8.712 8.009 0.703
RESID 27 (K): HA 5.299 5.299 5.049 0.250
RESID 27 (K): C 174.308 174.308 173.457 0.851
RESID 27 (K): CA 54.365 54.365 54.783 -0.418
RESID 27 (K): CB 37.394 37.394 37.856 -0.462
RESID 28 (L): N 121.194 121.194 122.048 -0.854
RESID 28 (L): HA 4.720 4.720 4.652 0.068
RESID 28 (L): C 178.895 178.895 174.127 4.768
RESID 28 (L): CA 52.968 52.968 53.363 -0.395
RESID 28 (L): CB 46.211 46.211 45.322 0.888
RESID 28 (L): H 8.632 8.632 8.611 0.021
RESID 29 (S): N 119.705 119.705 121.723 -2.018
RESID 29 (S): HA 4.987 4.987 4.752 0.235
RESID 29 (S): C 175.742 175.742 175.372 0.370
RESID 29 (S): CA 57.873 57.873 58.262 -0.389
RESID 29 (S): CB 64.531 64.531 64.489 0.042
RESID 29 (S): H 8.901 8.901 9.793 -0.892
RESID 30 (K): N 124.208 124.208 123.022 1.186
RESID 30 (K): HA 3.814 3.814 4.125 -0.311
RESID 30 (K): C 178.469 178.469 178.353 0.116
RESID 30 (K): CA 61.433 61.433 57.669 3.764
RESID 30 (K): CB 32.269 32.269 31.287 0.982
RESID 30 (K): H 8.836 8.836 8.519 0.317
RESID 31 (K): N 119.570 119.570 120.575 -1.005
RESID 31 (K): HA 4.046 4.046 4.141 -0.095
RESID 31 (K): C 179.409 179.409 178.269 1.140
RESID 31 (K): CA 59.223 59.223 60.010 -0.787
RESID 31 (K): CB 32.386 32.386 31.581 0.805
RESID 31 (K): H 8.597 8.597 7.968 0.629
RESID 32 (E): N 119.551 119.551 120.088 -0.537
RESID 32 (E): HA 4.046 4.046 4.065 -0.019
RESID 32 (E): CA 58.998 58.998 58.791 0.207
RESID 32 (E): CB 28.470 28.470 29.183 -0.713
RESID 32 (E): H 7.442 7.442 8.099 -0.657
RESID 33 (L): N 121.725 121.725 120.877 0.848
RESID 33 (L): HA 4.068 4.068 4.013 0.055
RESID 33 (L): C 177.279 177.279 178.555 -1.276
RESID 33 (L): CA 57.396 57.396 58.407 -1.010
RESID 33 (L): CB 40.585 40.585 41.567 -0.982
RESID 33 (L): H 8.579 8.579 8.078 0.501
RESID 34 (K): N 120.543 120.543 118.683 1.860
RESID 34 (K): HA 3.636 3.636 4.002 -0.366
RESID 34 (K): C 177.868 177.868 179.358 -1.490
RESID 34 (K): CA 60.704 60.704 60.053 0.651
RESID 34 (K): CB 31.870 31.870 32.346 -0.476
RESID 34 (K): H 8.618 8.618 7.602 1.016
RESID 35 (E): N 117.340 117.340 119.315 -1.975
RESID 35 (E): HA 4.007 4.007 4.125 -0.118
RESID 35 (E): C 179.008 179.008 179.189 -0.181
RESID 35 (E): CA 59.366 59.366 59.062 0.304
RESID 35 (E): CB 29.195 29.195 29.539 -0.344
RESID 35 (E): H 7.713 7.713 7.852 -0.139
RESID 36 (L): N 122.745 122.745 120.853 1.892
RESID 36 (L): HA 4.013 4.013 4.179 -0.166
RESID 36 (L): C 178.646 178.646 178.554 0.092
RESID 36 (L): CA 58.376 58.376 58.486 -0.110
RESID 36 (L): CB 41.888 41.888 40.921 0.967
RESID 36 (L): H 8.150 8.150 8.766 -0.616
RESID 37 (L): N 118.881 118.881 120.996 -2.115
RESID 37 (L): HA 3.748 3.748 4.079 -0.331
RESID 37 (L): CA 58.361 58.361 58.617 -0.256
RESID 37 (L): CB 41.413 41.413 41.256 0.157
RESID 37 (L): H 8.495 8.495 8.360 0.135
RESID 38 (Q): N 115.311 115.311 117.153 -1.842
RESID 38 (Q): HA 3.789 3.789 4.079 -0.290
RESID 38 (Q): C 177.826 177.826 178.206 -0.380
RESID 38 (Q): CA 58.860 58.860 58.814 0.046
RESID 38 (Q): CB 28.321 28.321 28.097 0.224
RESID 38 (Q): H 8.348 8.348 8.046 0.302
RESID 39 (T): N 112.151 112.151 117.858 -5.707
RESID 39 (T): HA 4.186 4.186 4.147 0.039
RESID 39 (T): C 177.166 177.166 177.365 -0.199
RESID 39 (T): CA 65.284 65.284 66.508 -1.224
RESID 39 (T): CB 69.179 69.179 68.442 0.737
RESID 39 (T): H 7.872 7.872 8.142 -0.270
RESID 40 (E): N 119.602 119.602 121.243 -1.641
RESID 40 (E): HA 4.366 4.366 4.273 0.093
RESID 40 (E): C 178.228 178.228 178.243 -0.015
RESID 40 (E): CA 58.623 58.623 58.680 -0.057
RESID 40 (E): CB 30.934 30.934 29.986 0.948
RESID 40 (E): H 8.713 8.713 8.921 -0.208
RESID 41 (L): N 118.018 118.018 120.456 -2.438
RESID 41 (L): HA 5.132 5.132 4.761 0.371
RESID 41 (L): C 176.993 176.993 176.864 0.129
RESID 41 (L): CA 52.819 52.819 53.655 -0.836
RESID 41 (L): CB 41.962 41.962 41.665 0.297
RESID 41 (L): H 8.243 8.243 8.372 -0.129
RESID 42 (S): N 114.483 114.483 117.391 -2.908
RESID 42 (S): HA 3.950 3.950 4.224 -0.274
RESID 42 (S): C 176.651 176.651 176.868 -0.217
RESID 42 (S): CA 62.225 62.225 62.571 -0.346
RESID 42 (S): CB 62.675 62.675 62.887 -0.212
RESID 42 (S): H 7.019 7.019 7.572 -0.553
RESID 43 (G): N 109.381 109.381 109.058 0.323
RESID 43 (G): C 176.476 176.476 176.050 0.426
RESID 43 (G): CA 47.019 47.019 46.825 0.194
RESID 43 (G): H 8.666 8.666 8.740 -0.074
RESID 44 (F): N 124.390 124.390 122.163 2.227
RESID 44 (F): HA 4.327 4.327 4.591 -0.264
RESID 44 (F): C 176.516 176.516 177.988 -1.472
RESID 44 (F): CA 60.094 60.094 59.757 0.337
RESID 44 (F): CB 39.224 39.224 38.944 0.280
RESID 44 (F): H 8.226 8.226 7.784 0.442
RESID 45 (L): N 117.156 117.156 119.932 -2.776
RESID 45 (L): HA 3.418 3.418 4.045 -0.627
RESID 45 (L): C 179.673 179.673 178.594 1.079
RESID 45 (L): CA 57.522 57.522 57.985 -0.463
RESID 45 (L): CB 40.614 40.614 41.602 -0.988
RESID 45 (L): H 8.627 8.627 8.944 -0.317
RESID 46 (D): N 117.663 117.663 120.231 -2.568
RESID 46 (D): HA 4.345 4.345 4.330 0.015
RESID 46 (D): C 177.844 177.844 178.267 -0.423
RESID 46 (D): CA 56.784 56.784 57.347 -0.563
RESID 46 (D): CB 41.130 41.130 40.765 0.365
RESID 46 (D): H 7.933 7.933 8.816 -0.883
RESID 47 (A): N 119.795 119.795 120.015 -0.220
RESID 47 (A): HA 4.203 4.203 4.136 0.067
RESID 47 (A): C 179.300 179.300 178.168 1.132
RESID 47 (A): CA 53.362 53.362 54.501 -1.139
RESID 47 (A): CB 19.011 19.011 18.892 0.119
RESID 47 (A): H 7.380 7.380 7.921 -0.541
RESID 48 (Q): N 115.955 115.955 114.492 1.463
RESID 48 (Q): HA 4.270 4.270 4.752 -0.482
RESID 48 (Q): C 175.355 175.355 176.390 -1.035
RESID 48 (Q): CA 54.026 54.026 54.657 -0.631
RESID 48 (Q): CB 28.560 28.560 28.205 0.355
RESID 48 (Q): H 7.369 7.369 7.524 -0.155
RESID 49 (K): N 119.402 119.402 121.238 -1.836
RESID 49 (K): HA 4.016 4.016 4.022 -0.006
RESID 49 (K): C 176.255 176.255 176.810 -0.555
RESID 49 (K): CA 58.184 58.184 59.838 -1.654
RESID 49 (K): CB 32.103 32.103 32.305 -0.202
RESID 49 (K): H 7.152 7.152 7.553 -0.401
RESID 50 (D): N 117.172 117.172 114.579 2.593
RESID 50 (D): HA 4.595 4.595 4.584 0.011
RESID 50 (D): C 175.916 175.916 175.789 0.127
RESID 50 (D): CA 54.217 54.217 53.431 0.786
RESID 50 (D): CB 40.309 40.309 39.906 0.403
RESID 50 (D): H 8.338 8.338 8.397 -0.059
RESID 51 (V): N 121.648 121.648 120.803 0.845
RESID 51 (V): HA 3.997 3.997 4.246 -0.249
RESID 51 (V): C 177.128 177.128 176.145 0.983
RESID 51 (V): CA 62.404 62.404 61.364 1.040
RESID 51 (V): CB 31.921 31.921 34.205 -2.284
RESID 51 (V): H 7.604 7.604 7.432 0.172
RESID 52 (D): N 129.202 129.202 128.451 0.751
RESID 52 (D): HA 4.273 4.273 4.289 -0.016
RESID 52 (D): CA 58.183 58.183 57.380 0.803
RESID 52 (D): CB 40.935 40.935 40.786 0.149
RESID 52 (D): H 8.702 8.702 9.092 -0.390
RESID 53 (A): N 118.401 118.401 122.537 -4.136
RESID 53 (A): HA 4.012 4.012 4.114 -0.102
RESID 53 (A): C 179.448 179.448 179.458 -0.010
RESID 53 (A): CA 55.053 55.053 54.592 0.461
RESID 53 (A): CB 19.364 19.364 17.949 1.415
RESID 53 (A): H 8.478 8.478 8.432 0.046
RESID 54 (V): N 115.050 115.050 119.055 -4.005
RESID 54 (V): HA 3.542 3.542 3.703 -0.161
RESID 54 (V): C 177.000 177.000 177.414 -0.414
RESID 54 (V): CA 65.220 65.220 66.394 -1.174
RESID 54 (V): CB 32.059 32.059 31.858 0.201
RESID 54 (V): H 6.988 6.988 8.035 -1.047
RESID 55 (D): N 120.834 120.834 119.640 1.194
RESID 55 (D): HA 4.278 4.278 4.356 -0.078
RESID 55 (D): C 178.307 178.307 178.396 -0.089
RESID 55 (D): CA 57.623 57.623 57.592 0.032
RESID 55 (D): CB 41.777 41.777 40.694 1.083
RESID 55 (D): H 8.157 8.157 8.298 -0.141
RESID 56 (K): N 115.672 115.672 119.833 -4.161
RESID 56 (K): HA 3.888 3.888 4.068 -0.180
RESID 56 (K): C 179.372 179.372 179.226 0.146
RESID 56 (K): CA 59.608 59.608 58.819 0.789
RESID 56 (K): CB 32.378 32.378 32.008 0.370
RESID 56 (K): H 8.348 8.348 7.809 0.539
RESID 57 (V): N 118.238 118.238 121.000 -2.762
RESID 57 (V): HA 3.729 3.729 3.678 0.051
RESID 57 (V): C 177.541 177.541 178.168 -0.627
RESID 57 (V): CA 65.702 65.702 66.241 -0.539
RESID 57 (V): CB 31.918 31.918 30.924 0.994
RESID 57 (V): H 7.003 7.003 8.850 -1.847
RESID 58 (M): N 115.998 115.998 118.174 -2.176
RESID 58 (M): HA 4.313 4.313 4.099 0.214
RESID 58 (M): C 179.857 179.857 178.733 1.124
RESID 58 (M): CA 56.717 56.717 58.625 -1.908
RESID 58 (M): CB 32.366 32.366 31.706 0.660
RESID 58 (M): H 7.836 7.836 7.942 -0.106
RESID 59 (K): N 119.682 119.682 120.844 -1.162
RESID 59 (K): HA 4.088 4.088 3.997 0.091
RESID 59 (K): CA 59.442 59.442 59.347 0.095
RESID 59 (K): CB 32.504 32.504 32.006 0.498
RESID 59 (K): H 8.619 8.619 8.972 -0.353
RESID 60 (E): N 119.917 119.917 119.599 0.318
RESID 60 (E): HA 3.936 3.936 4.251 -0.315
RESID 60 (E): CA 59.240 59.240 59.220 0.020
RESID 60 (E): CB 30.089 30.089 29.314 0.775
RESID 60 (E): H 7.721 7.721 8.595 -0.874
RESID 61 (L): N 116.614 116.614 119.333 -2.719
RESID 61 (L): HA 4.023 4.023 4.154 -0.131
RESID 61 (L): C 175.845 175.845 179.294 -3.449
RESID 61 (L): CA 56.515 56.515 57.992 -1.477
RESID 61 (L): CB 41.218 41.218 41.105 0.113
RESID 61 (L): H 7.429 7.429 7.561 -0.132
RESID 62 (D): N 116.147 116.147 120.582 -4.435
RESID 62 (D): HA 4.523 4.523 4.406 0.117
RESID 62 (D): C 177.790 177.790 179.043 -1.253
RESID 62 (D): CA 55.426 55.426 57.474 -2.048
RESID 62 (D): CB 41.880 41.880 40.815 1.065
RESID 62 (D): H 7.423 7.423 8.567 -1.144
RESID 63 (E): N 119.660 119.660 119.246 0.414
RESID 63 (E): HA 4.136 4.136 4.049 0.087
RESID 63 (E): CA 57.377 57.377 59.059 -1.682
RESID 63 (E): CB 29.989 29.989 29.545 0.444
RESID 63 (E): H 7.837 7.837 8.672 -0.835
RESID 64 (N): N 118.376 118.376 116.796 1.580
RESID 64 (N): HA 4.862 4.862 4.880 -0.018
RESID 64 (N): C 176.216 176.216 175.787 0.429
RESID 64 (N): CA 52.688 52.688 52.044 0.644
RESID 64 (N): CB 38.185 38.185 38.055 0.130
RESID 64 (N): H 8.012 8.012 7.481 0.531
RESID 65 (G): N 107.248 107.248 107.971 -0.723
RESID 65 (G): C 173.971 173.971 174.734 -0.763
RESID 65 (G): CA 47.136 47.136 45.359 1.777
RESID 65 (G): H 7.989 7.989 8.522 -0.533
RESID 66 (D): N 116.989 116.989 120.606 -3.617
RESID 66 (D): HA 4.788 4.788 4.408 0.380
RESID 66 (D): C 177.289 177.289 176.813 0.476
RESID 66 (D): CA 54.166 54.166 56.103 -1.937
RESID 66 (D): CB 40.987 40.987 41.012 -0.025
RESID 66 (D): H 8.233 8.233 7.932 0.301
RESID 67 (G): N 108.642 108.642 105.791 2.851
RESID 67 (G): C 172.757 172.757 173.063 -0.306
RESID 67 (G): CA 45.216 45.216 45.705 -0.489
RESID 67 (G): H 8.274 8.274 7.777 0.497
RESID 68 (E): N 118.614 118.614 118.818 -0.204
RESID 68 (E): HA 4.955 4.955 4.928 0.027
RESID 68 (E): C 175.881 175.881 174.558 1.323
RESID 68 (E): CA 55.365 55.365 55.240 0.125
RESID 68 (E): CB 33.488 33.488 33.282 0.206
RESID 68 (E): H 8.404 8.404 7.867 0.537
RESID 69 (V): N 117.572 117.572 120.470 -2.898
RESID 69 (V): HA 4.765 4.765 4.887 -0.122
RESID 69 (V): C 174.820 174.820 174.040 0.780
RESID 69 (V): CA 59.951 59.951 59.358 0.593
RESID 69 (V): CB 34.352 34.352 35.556 -1.204
RESID 69 (V): H 9.167 9.167 9.209 -0.042
RESID 70 (D): N 122.616 122.616 127.323 -4.707
RESID 70 (D): HA 5.214 5.214 5.011 0.203
RESID 70 (D): C 175.822 175.822 176.268 -0.446
RESID 70 (D): CA 51.376 51.376 53.008 -1.632
RESID 70 (D): CB 42.192 42.192 43.221 -1.028
RESID 70 (D): H 8.292 8.292 8.450 -0.158
RESID 71 (F): N 119.243 119.243 119.426 -0.183
RESID 71 (F): HA 2.751 2.751 3.486 -0.735
RESID 71 (F): C 176.387 176.387 177.017 -0.630
RESID 71 (F): CA 62.965 62.965 61.327 1.639
RESID 71 (F): CB 39.141 39.141 39.220 -0.079
RESID 71 (F): H 8.889 8.889 8.663 0.226
RESID 72 (Q): N 116.655 116.655 117.374 -0.719
RESID 72 (Q): HA 3.708 3.708 3.693 0.015
RESID 72 (Q): C 177.102 177.102 178.350 -1.248
RESID 72 (Q): CA 59.275 59.275 59.282 -0.007
RESID 72 (Q): CB 28.167 28.167 28.493 -0.326
RESID 72 (Q): H 8.021 8.021 9.387 -1.366
RESID 73 (E): N 119.195 119.195 120.092 -0.897
RESID 73 (E): HA 4.493 4.493 3.973 0.520
RESID 73 (E): CA 55.179 55.179 59.194 -4.015
RESID 73 (E): CB 31.814 31.814 29.641 2.173
RESID 73 (E): H 8.066 8.066 8.642 -0.576
RESID 74 (Y): HA 4.086 4.086 4.164 -0.078
RESID 74 (Y): CA 60.497 60.497 61.247 -0.750
RESID 74 (Y): CB 37.826 37.826 38.545 -0.719
RESID 75 (V): N 120.072 120.072 117.063 3.009
RESID 75 (V): HA 2.983 2.983 3.196 -0.213
RESID 75 (V): C 177.295 177.295 177.468 -0.173
RESID 75 (V): CA 65.692 65.692 65.133 0.559
RESID 75 (V): CB 30.618 30.618 30.115 0.503
RESID 75 (V): H 8.291 8.291 8.319 -0.028
RESID 76 (V): N 121.367 121.367 120.365 1.002
RESID 76 (V): HA 3.520 3.520 3.514 0.006
RESID 76 (V): C 178.847 178.847 177.391 1.456
RESID 76 (V): CA 66.553 66.553 65.960 0.593
RESID 76 (V): CB 31.388 31.388 31.296 0.092
RESID 76 (V): H 7.571 7.571 7.624 -0.053
RESID 77 (L): N 123.054 123.054 121.286 1.768
RESID 77 (L): HA 4.129 4.129 3.983 0.146
RESID 77 (L): C 179.065 179.065 178.192 0.873
RESID 77 (L): CA 58.492 58.492 58.212 0.280
RESID 77 (L): CB 41.296 41.296 41.796 -0.500
RESID 77 (L): H 7.360 7.360 7.955 -0.595
RESID 78 (V): N 119.163 119.163 115.772 3.391
RESID 78 (V): HA 3.273 3.273 3.573 -0.300
RESID 78 (V): C 180.217 180.217 177.718 2.499
RESID 78 (V): CA 67.270 67.270 66.252 1.018
RESID 78 (V): CB 31.181 31.181 31.060 0.121
RESID 78 (V): H 8.192 8.192 7.798 0.394
RESID 79 (A): N 125.884 125.884 122.791 3.093
RESID 79 (A): HA 3.797 3.797 3.807 -0.010
RESID 79 (A): C 178.708 178.708 178.905 -0.197
RESID 79 (A): CA 55.891 55.891 55.130 0.760
RESID 79 (A): CB 17.363 17.363 17.688 -0.325
RESID 79 (A): H 9.067 9.067 8.747 0.320
RESID 80 (A): N 121.108 121.108 121.907 -0.799
RESID 80 (A): HA 4.124 4.124 3.908 0.216
RESID 80 (A): C 182.175 182.175 179.557 2.618
RESID 80 (A): CA 55.423 55.423 55.160 0.263
RESID 80 (A): CB 17.669 17.669 17.994 -0.325
RESID 80 (A): H 7.776 7.776 8.636 -0.860
RESID 81 (L): N 118.519 118.519 118.614 -0.095
RESID 81 (L): HA 4.118 4.118 3.907 0.211
RESID 81 (L): C 177.959 177.959 179.231 -1.272
RESID 81 (L): CA 57.489 57.489 57.713 -0.224
RESID 81 (L): CB 42.169 42.169 41.621 0.548
RESID 81 (L): H 8.097 8.097 7.640 0.457
RESID 82 (T): N 119.572 119.572 115.388 4.184
RESID 82 (T): HA 3.777 3.777 2.597 1.180
RESID 82 (T): C 176.911 176.911 176.207 0.704
RESID 82 (T): CA 68.058 68.058 66.803 1.255
RESID 82 (T): CB 67.402 67.402 68.084 -0.682
RESID 82 (T): H 8.537 8.537 8.017 0.520
RESID 83 (V): N 123.805 123.805 121.382 2.423
RESID 83 (V): HA 3.730 3.730 3.661 0.069
RESID 83 (V): C 177.787 177.787 177.168 0.619
RESID 83 (V): CA 67.394 67.394 65.487 1.907
RESID 83 (V): CB 31.691 31.691 31.090 0.601
RESID 83 (V): H 8.283 8.283 8.598 -0.315
RESID 84 (A): N 121.134 121.134 122.559 -1.425
RESID 84 (A): HA 4.236 4.236 3.806 0.430
RESID 84 (A): C 180.511 180.511 179.511 1.000
RESID 84 (A): CA 55.175 55.175 55.163 0.012
RESID 84 (A): CB 17.427 17.427 18.196 -0.769
RESID 84 (A): H 7.466 7.466 8.127 -0.661
RESID 85 (M): N 121.755 121.755 117.610 4.145
RESID 85 (M): HA 3.796 3.796 4.378 -0.583
RESID 85 (M): CA 59.656 59.656 59.052 0.604
RESID 85 (M): CB 33.653 33.653 33.134 0.519
RESID 85 (M): H 8.549 8.549 8.423 0.126
RESID 86 (N): N 119.410 119.410 118.864 0.546
RESID 86 (N): HA 4.152 4.152 4.579 -0.427
RESID 86 (N): C 176.834 176.834 177.311 -0.477
RESID 86 (N): CA 58.062 58.062 56.019 2.043
RESID 86 (N): CB 39.930 39.930 38.042 1.888
RESID 86 (N): H 8.615 8.615 8.725 -0.110
RESID 87 (N): N 117.077 117.077 119.414 -2.337
RESID 87 (N): HA 4.446 4.446 4.471 -0.025
RESID 87 (N): C 176.906 176.906 176.920 -0.014
RESID 87 (N): CA 55.602 55.602 56.314 -0.712
RESID 87 (N): CB 37.576 37.576 37.900 -0.324
RESID 87 (N): H 8.286 8.286 8.740 -0.454
RESID 88 (F): N 119.698 119.698 118.688 1.010
RESID 88 (F): HA 4.478 4.478 4.160 0.318
RESID 88 (F): C 177.057 177.057 177.970 -0.913
RESID 88 (F): CA 59.546 59.546 60.900 -1.354
RESID 88 (F): CB 39.611 39.611 38.225 1.386
RESID 88 (F): H 7.909 7.909 7.389 0.520
RESID 89 (F): N 116.219 116.219 118.470 -2.251
RESID 89 (F): HA 4.210 4.210 3.879 0.331
RESID 89 (F): C 177.637 177.637 176.275 1.362
RESID 89 (F): CA 58.752 58.752 60.993 -2.241
RESID 89 (F): CB 39.781 39.781 37.304 2.477
RESID 89 (F): H 8.049 8.049 7.516 0.533
RESID 90 (W): N 117.712 117.712 115.268 2.444
RESID 90 (W): HA 4.528 4.528 4.530 -0.002
RESID 90 (W): C 176.741 176.741 178.074 -1.333
RESID 90 (W): CA 58.109 58.109 57.938 0.171
RESID 90 (W): CB 29.720 29.720 29.610 0.110
RESID 90 (W): H 8.257 8.257 7.129 1.128
RESID 91 (E): N 120.493 120.493 116.619 3.874
RESID 91 (E): HA 4.428 4.428 4.440 -0.012
RESID 91 (E): C 176.393 176.393 176.839 -0.446
RESID 91 (E): CA 57.193 57.193 57.377 -0.183
RESID 91 (E): CB 29.850 29.850 30.758 -0.908
RESID 91 (E): H 7.988 7.988 8.341 -0.353
RESID 92 (N): N 119.006 119.006 118.717 0.289
RESID 92 (N): HA 4.787 4.787 4.915 -0.128
RESID 92 (N): C 174.284 174.284 173.577 0.707
RESID 92 (N): CA 53.198 53.198 53.271 -0.073
RESID 92 (N): CB 39.233 39.233 39.374 -0.141
RESID 92 (N): H 8.203 8.203 8.149 0.054
N HA C CA CB H
RESID 3 (E): 3.022 0.107 0.445 0.196 0.499 0.413
RESID 4 (L): -0.894 -0.209 -1.096 -0.195 1.717 0.662
RESID 5 (E): -0.778 -0.285 -0.927 0.120 0.454 -0.703
RESID 6 (T): -2.836 -0.226 -0.084 -0.170 0.135 -0.622
RESID 7 (A): 0.035 0.067 -0.359 0.529 -0.079 -0.769
RESID 8 (M): 0.343 -0.583 -1.017 3.277 3.491 -0.428
RESID 9 (E): -3.199 -0.052 0.041 0.304 0.019 -0.544
RESID 10 (T): -0.041 -0.021 -1.104 0.769 -0.320 -0.333
RESID 11 (L): -2.765 -0.429 -0.593 0.712 0.022 -0.219
RESID 12 (I): -0.681 0.459 -0.502 1.516 3.022 -1.084
RESID 13 (N): 1.716 0.060 0.710 -1.205 -0.589 0.349
RESID 14 (V): -0.039 0.138 -0.060 -0.501 -0.152 0.766
RESID 15 (F): -3.214 -0.392 0.007 0.473 0.086 -1.974
RESID 16 (H): -5.928 0.085 -0.429 -0.316 -1.350 -1.460
RESID 17 (A): 0.858 0.323 ----- -1.012 -0.044 -0.486
RESID 18 (H): -3.322 0.165 ----- -2.393 1.501 -1.397
RESID 19 (S): ----- -0.266 ----- -2.046 -0.264 -----
RESID 20 (G): -0.906 ----- ----- -0.429 ----- -0.337
RESID 21 (K): ----- -0.077 ----- -0.590 -0.401 -----
RESID 22 (E): ----- -0.386 ----- 2.029 -0.417 -----
RESID 23 (G): 3.680 ----- ----- 1.915 ----- 0.799
RESID 24 (D): 5.624 0.152 ----- -0.406 -0.118 0.361
RESID 25 (K): ----- 0.382 ----- -1.334 0.497 -----
RESID 26 (Y): 5.392 -0.049 ----- 0.307 -0.354 0.703
RESID 27 (K): ----- 0.250 0.851 -0.418 -0.462 -----
RESID 28 (L): -0.854 0.068 4.768 -0.395 0.888 0.021
RESID 29 (S): -2.018 0.235 0.370 -0.389 0.042 -0.892
RESID 30 (K): 1.186 -0.311 0.116 3.764 0.982 0.317
RESID 31 (K): -1.005 -0.095 1.140 -0.787 0.805 0.629
RESID 32 (E): -0.537 -0.019 ----- 0.207 -0.713 -0.657
RESID 33 (L): 0.848 0.055 -1.276 -1.010 -0.982 0.501
RESID 34 (K): 1.860 -0.366 -1.490 0.651 -0.476 1.016
RESID 35 (E): -1.975 -0.118 -0.181 0.304 -0.344 -0.139
RESID 36 (L): 1.892 -0.166 0.092 -0.110 0.967 -0.616
RESID 37 (L): -2.115 -0.331 ----- -0.256 0.157 0.135
RESID 38 (Q): -1.842 -0.290 -0.380 0.046 0.224 0.302
RESID 39 (T): -5.707 0.039 -0.199 -1.224 0.737 -0.270
RESID 40 (E): -1.641 0.093 -0.015 -0.057 0.948 -0.208
RESID 41 (L): -2.438 0.371 0.129 -0.836 0.297 -0.129
RESID 42 (S): -2.908 -0.274 -0.217 -0.346 -0.212 -0.553
RESID 43 (G): 0.323 ----- 0.426 0.194 ----- -0.074
RESID 44 (F): 2.227 -0.264 -1.472 0.337 0.280 0.442
RESID 45 (L): -2.776 -0.627 1.079 -0.463 -0.988 -0.317
RESID 46 (D): -2.568 0.015 -0.423 -0.563 0.365 -0.883
RESID 47 (A): -0.220 0.067 1.132 -1.139 0.119 -0.541
RESID 48 (Q): 1.463 -0.482 -1.035 -0.631 0.355 -0.155
RESID 49 (K): -1.836 -0.006 -0.555 -1.654 -0.202 -0.401
RESID 50 (D): 2.593 0.011 0.127 0.786 0.403 -0.059
RESID 51 (V): 0.845 -0.249 0.983 1.040 -2.284 0.172
RESID 52 (D): 0.751 -0.016 ----- 0.803 0.149 -0.390
RESID 53 (A): -4.136 -0.102 -0.010 0.461 1.415 0.046
RESID 54 (V): -4.005 -0.161 -0.414 -1.174 0.201 -1.047
RESID 55 (D): 1.194 -0.078 -0.089 0.032 1.083 -0.141
RESID 56 (K): -4.161 -0.180 0.146 0.789 0.370 0.539
RESID 57 (V): -2.762 0.051 -0.627 -0.539 0.994 -1.847
RESID 58 (M): -2.176 0.214 1.124 -1.908 0.660 -0.106
RESID 59 (K): -1.162 0.091 ----- 0.095 0.498 -0.353
RESID 60 (E): 0.318 -0.315 ----- 0.020 0.775 -0.874
RESID 61 (L): -2.719 -0.131 -3.449 -1.477 0.113 -0.132
RESID 62 (D): -4.435 0.117 -1.253 -2.048 1.065 -1.144
RESID 63 (E): 0.414 0.087 ----- -1.682 0.444 -0.835
RESID 64 (N): 1.580 -0.018 0.429 0.644 0.130 0.531
RESID 65 (G): -0.723 ----- -0.763 1.777 ----- -0.533
RESID 66 (D): -3.617 0.380 0.476 -1.937 -0.025 0.301
RESID 67 (G): 2.851 ----- -0.306 -0.489 ----- 0.497
RESID 68 (E): -0.204 0.027 1.323 0.125 0.206 0.537
RESID 69 (V): -2.898 -0.122 0.780 0.593 -1.204 -0.042
RESID 70 (D): -4.707 0.203 -0.446 -1.632 -1.028 -0.158
RESID 71 (F): -0.183 -0.735 -0.630 1.639 -0.079 0.226
RESID 72 (Q): -0.719 0.015 -1.248 -0.007 -0.326 -1.366
RESID 73 (E): -0.897 0.520 ----- -4.015 2.173 -0.576
RESID 74 (Y): ----- -0.078 ----- -0.750 -0.719 -----
RESID 75 (V): 3.009 -0.213 -0.173 0.559 0.503 -0.028
RESID 76 (V): 1.002 0.006 1.456 0.593 0.092 -0.053
RESID 77 (L): 1.768 0.146 0.873 0.280 -0.500 -0.595
RESID 78 (V): 3.391 -0.300 2.499 1.018 0.121 0.394
RESID 79 (A): 3.093 -0.010 -0.197 0.760 -0.325 0.320
RESID 80 (A): -0.799 0.216 2.618 0.263 -0.325 -0.860
RESID 81 (L): -0.095 0.211 -1.272 -0.224 0.548 0.457
RESID 82 (T): 4.184 1.180 0.704 1.255 -0.682 0.520
RESID 83 (V): 2.423 0.069 0.619 1.907 0.601 -0.315
RESID 84 (A): -1.425 0.430 1.000 0.012 -0.769 -0.661
RESID 85 (M): 4.145 -0.583 ----- 0.604 0.519 0.126
RESID 86 (N): 0.546 -0.427 -0.477 2.043 1.888 -0.110
RESID 87 (N): -2.337 -0.025 -0.014 -0.712 -0.324 -0.454
RESID 88 (F): 1.010 0.318 -0.913 -1.354 1.386 0.520
RESID 89 (F): -2.251 0.331 1.362 -2.241 2.477 0.533
RESID 90 (W): 2.444 -0.002 -1.333 0.171 0.110 1.128
RESID 91 (E): 3.874 -0.012 -0.446 -0.183 -0.908 -0.353
RESID 92 (N): 0.289 -0.128 0.707 -0.073 -0.141 0.054
DATA CS_STAT_INFO N RMS: 2.525 ppm Count: 85 Average Difference: 0.351 +/- 2.515 ppm
DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 96 Average Difference: 0.022 +/- 0.280 ppm
DATA CS_STAT_INFO C RMS: 1.107 ppm Count: 72 Average Difference: -0.013 +/- 1.114 ppm
DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 91 Average Difference: 0.090 +/- 1.200 ppm
DATA CS_STAT_INFO CB RMS: 0.931 ppm Count: 86 Average Difference: -0.234 +/- 0.907 ppm
DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 85 Average Difference: 0.178 +/- 0.627 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 117.757 -0.503
RESID 2 (S): HA 4.737 4.737 4.472 0.265
RESID 2 (S): C 175.320 175.320 175.418 -0.098
RESID 2 (S): CA 57.476 57.476 57.685 -0.209
RESID 2 (S): CB 64.594 64.594 64.588 0.006
RESID 2 (S): H 8.686 8.686 8.307 0.379
RESID 3 (E): N 124.640 124.640 121.097 3.543
RESID 3 (E): HA 4.108 4.108 4.066 0.042
RESID 3 (E): C 178.972 178.972 178.632 0.340
RESID 3 (E): CA 60.375 60.375 59.657 0.718
RESID 3 (E): CB 29.744 29.744 29.204 0.540
RESID 3 (E): H 9.242 9.242 8.893 0.349
RESID 4 (L): N 119.682 119.682 120.405 -0.723
RESID 4 (L): HA 3.952 3.952 4.080 -0.128
RESID 4 (L): C 178.027 178.027 178.660 -0.633
RESID 4 (L): CA 58.179 58.179 57.935 0.243
RESID 4 (L): CB 42.308 42.308 41.564 0.744
RESID 4 (L): H 8.952 8.952 8.108 0.844
RESID 5 (E): N 118.542 118.542 118.298 0.244
RESID 5 (E): HA 3.792 3.792 3.981 -0.189
RESID 5 (E): C 178.389 178.389 179.107 -0.718
RESID 5 (E): CA 60.051 60.051 59.855 0.196
RESID 5 (E): CB 29.983 29.983 29.597 0.386
RESID 5 (E): H 7.968 7.968 8.105 -0.137
RESID 6 (T): N 114.278 114.278 116.860 -2.582
RESID 6 (T): HA 4.015 4.015 4.028 -0.013
RESID 6 (T): C 176.990 176.990 176.896 0.094
RESID 6 (T): CA 66.450 66.450 66.541 -0.091
RESID 6 (T): CB 68.637 68.637 68.812 -0.175
RESID 6 (T): H 8.177 8.177 7.763 0.414
RESID 7 (A): N 126.659 126.659 126.058 0.601
RESID 7 (A): HA 4.163 4.163 4.129 0.034
RESID 7 (A): C 179.338 179.338 179.599 -0.261
RESID 7 (A): CA 55.815 55.815 55.300 0.515
RESID 7 (A): CB 18.184 18.184 18.335 -0.151
RESID 7 (A): H 8.166 8.166 9.109 -0.943
RESID 8 (M): N 117.727 117.727 117.334 0.393
RESID 8 (M): HA 3.731 3.731 4.349 -0.618
RESID 8 (M): C 178.071 178.071 179.007 -0.936
RESID 8 (M): CA 60.447 60.447 57.418 3.029
RESID 8 (M): CB 34.928 34.928 31.205 3.723
RESID 8 (M): H 8.090 8.090 7.904 0.186
RESID 9 (E): N 117.303 117.303 119.732 -2.429
RESID 9 (E): HA 3.907 3.907 4.041 -0.134
RESID 9 (E): C 179.261 179.261 179.386 -0.125
RESID 9 (E): CA 60.030 60.030 59.608 0.422
RESID 9 (E): CB 29.499 29.499 29.088 0.411
RESID 9 (E): H 8.603 8.603 8.119 0.484
RESID 10 (T): N 117.583 117.583 117.830 -0.247
RESID 10 (T): HA 4.088 4.088 4.100 -0.012
RESID 10 (T): C 175.758 175.758 177.075 -1.317
RESID 10 (T): CA 67.439 67.439 66.772 0.667
RESID 10 (T): CB 68.014 68.014 68.454 -0.440
RESID 10 (T): H 8.483 8.483 8.709 -0.226
RESID 11 (L): N 119.623 119.623 122.156 -2.533
RESID 11 (L): HA 3.970 3.970 4.318 -0.348
RESID 11 (L): C 178.935 178.935 179.517 -0.582
RESID 11 (L): CA 59.175 59.175 58.353 0.822
RESID 11 (L): CB 41.861 41.861 41.635 0.226
RESID 11 (L): H 8.013 8.013 8.687 -0.674
RESID 12 (I): N 119.751 119.751 120.411 -0.660
RESID 12 (I): HA 3.993 3.993 3.597 0.396
RESID 12 (I): C 177.717 177.717 178.149 -0.432
RESID 12 (I): CA 65.748 65.748 64.208 1.540
RESID 12 (I): CB 39.266 39.266 36.344 2.922
RESID 12 (I): H 7.708 7.708 8.851 -1.143
RESID 13 (N): N 121.260 121.260 119.396 1.864
RESID 13 (N): HA 4.567 4.567 4.557 0.010
RESID 13 (N): C 178.941 178.941 178.242 0.699
RESID 13 (N): CA 56.339 56.339 57.237 -0.898
RESID 13 (N): CB 38.094 38.094 38.491 -0.397
RESID 13 (N): H 9.125 9.125 8.813 0.312
RESID 14 (V): N 120.868 120.868 120.381 0.487
RESID 14 (V): HA 3.867 3.867 3.745 0.122
RESID 14 (V): C 177.827 177.827 177.874 -0.047
RESID 14 (V): CA 66.715 66.715 67.284 -0.569
RESID 14 (V): CB 31.902 31.902 31.667 0.235
RESID 14 (V): H 8.965 8.965 8.134 0.831
RESID 15 (F): N 117.672 117.672 121.268 -3.596
RESID 15 (F): HA 3.446 3.446 3.923 -0.477
RESID 15 (F): C 177.713 177.713 177.459 0.254
RESID 15 (F): CA 62.441 62.441 61.940 0.502
RESID 15 (F): CB 39.181 39.181 39.183 -0.002
RESID 15 (F): H 6.968 6.968 8.666 -1.698
RESID 16 (H): N 115.122 115.122 120.094 -4.972
RESID 16 (H): HA 4.369 4.369 4.259 0.110
RESID 16 (H): C 176.987 176.987 177.579 -0.592
RESID 16 (H): CA 58.413 58.413 58.990 -0.577
RESID 16 (H): CB 28.260 28.260 29.845 -1.585
RESID 16 (H): H 8.020 8.020 9.470 -1.450
RESID 17 (A): N 122.533 122.533 121.330 1.203
RESID 17 (A): HA 4.117 4.117 3.909 0.208
RESID 17 (A): CA 54.064 54.064 55.055 -0.991
RESID 17 (A): CB 17.908 17.908 17.949 -0.041
RESID 17 (A): H 8.282 8.282 8.375 -0.093
RESID 18 (H): N 113.127 113.127 116.902 -3.775
RESID 18 (H): HA 4.408 4.408 4.273 0.135
RESID 18 (H): CA 57.248 57.248 59.236 -1.988
RESID 18 (H): CB 31.262 31.262 29.432 1.830
RESID 18 (H): H 7.124 7.124 7.704 -0.580
RESID 19 (S): HA 3.963 3.963 4.268 -0.304
RESID 19 (S): CA 59.969 59.969 62.611 -2.642
RESID 19 (S): CB 62.416 62.416 62.607 -0.191
RESID 20 (G): N 107.243 107.243 109.497 -2.254
RESID 20 (G): CA 46.114 46.114 47.059 -0.945
RESID 20 (G): H 7.915 7.915 8.072 -0.157
RESID 21 (K): HA 3.957 3.957 4.088 -0.131
RESID 21 (K): CA 58.045 58.045 58.602 -0.557
RESID 21 (K): CB 31.937 31.937 31.895 0.042
RESID 22 (E): HA 4.042 4.042 4.166 -0.124
RESID 22 (E): CA 58.755 58.755 58.377 0.378
RESID 22 (E): CB 30.184 30.184 30.629 -0.445
RESID 23 (G): N 111.113 111.113 106.657 4.456
RESID 23 (G): CA 46.790 46.790 44.524 2.266
RESID 23 (G): H 8.435 8.435 8.345 0.090
RESID 24 (D): N 123.994 123.994 120.436 3.558
RESID 24 (D): HA 4.496 4.496 4.583 -0.087
RESID 24 (D): CA 54.286 54.286 53.034 1.252
RESID 24 (D): CB 42.002 42.002 42.137 -0.135
RESID 24 (D): H 8.501 8.501 7.813 0.688
RESID 25 (K): HA 4.442 4.442 3.919 0.523
RESID 25 (K): CA 56.523 56.523 57.742 -1.219
RESID 25 (K): CB 33.271 33.271 32.476 0.795
RESID 26 (Y): N 119.967 119.967 114.265 5.702
RESID 26 (Y): HA 4.792 4.792 4.709 0.083
RESID 26 (Y): CA 57.019 57.019 56.260 0.759
RESID 26 (Y): CB 38.431 38.431 39.236 -0.805
RESID 26 (Y): H 8.712 8.712 8.071 0.641
RESID 27 (K): HA 5.299 5.299 4.912 0.387
RESID 27 (K): C 174.308 174.308 174.082 0.226
RESID 27 (K): CA 54.365 54.365 55.222 -0.857
RESID 27 (K): CB 37.394 37.394 37.327 0.067
RESID 28 (L): N 121.194 121.194 123.210 -2.016
RESID 28 (L): HA 4.720 4.720 4.691 0.029
RESID 28 (L): C 178.895 178.895 174.514 4.381
RESID 28 (L): CA 52.968 52.968 53.430 -0.462
RESID 28 (L): CB 46.211 46.211 45.317 0.894
RESID 28 (L): H 8.632 8.632 8.834 -0.202
RESID 29 (S): N 119.705 119.705 121.055 -1.350
RESID 29 (S): HA 4.987 4.987 4.798 0.189
RESID 29 (S): C 175.742 175.742 174.773 0.969
RESID 29 (S): CA 57.873 57.873 57.110 0.763
RESID 29 (S): CB 64.531 64.531 65.357 -0.826
RESID 29 (S): H 8.901 8.901 9.077 -0.176
RESID 30 (K): N 124.208 124.208 121.646 2.562
RESID 30 (K): HA 3.814 3.814 4.217 -0.403
RESID 30 (K): C 178.469 178.469 178.391 0.078
RESID 30 (K): CA 61.433 61.433 57.575 3.858
RESID 30 (K): CB 32.269 32.269 31.427 0.842
RESID 30 (K): H 8.836 8.836 8.961 -0.125
RESID 31 (K): N 119.570 119.570 121.388 -1.818
RESID 31 (K): HA 4.046 4.046 4.031 0.015
RESID 31 (K): C 179.409 179.409 178.737 0.672
RESID 31 (K): CA 59.223 59.223 59.364 -0.141
RESID 31 (K): CB 32.386 32.386 31.764 0.622
RESID 31 (K): H 8.597 8.597 7.874 0.723
RESID 32 (E): N 119.551 119.551 119.919 -0.368
RESID 32 (E): HA 4.046 4.046 4.235 -0.189
RESID 32 (E): CA 58.998 58.998 58.427 0.571
RESID 32 (E): CB 28.470 28.470 29.313 -0.843
RESID 32 (E): H 7.442 7.442 7.789 -0.347
RESID 33 (L): N 121.725 121.725 120.899 0.826
RESID 33 (L): HA 4.068 4.068 3.922 0.146
RESID 33 (L): C 177.279 177.279 178.177 -0.898
RESID 33 (L): CA 57.396 57.396 58.207 -0.811
RESID 33 (L): CB 40.585 40.585 41.335 -0.750
RESID 33 (L): H 8.579 8.579 8.113 0.466
RESID 34 (K): N 120.543 120.543 118.412 2.131
RESID 34 (K): HA 3.636 3.636 3.927 -0.291
RESID 34 (K): C 177.868 177.868 178.960 -1.092
RESID 34 (K): CA 60.704 60.704 60.075 0.629
RESID 34 (K): CB 31.870 31.870 32.143 -0.273
RESID 34 (K): H 8.618 8.618 7.609 1.009
RESID 35 (E): N 117.340 117.340 119.631 -2.291
RESID 35 (E): HA 4.007 4.007 4.034 -0.027
RESID 35 (E): C 179.008 179.008 179.299 -0.291
RESID 35 (E): CA 59.366 59.366 59.441 -0.075
RESID 35 (E): CB 29.195 29.195 29.820 -0.625
RESID 35 (E): H 7.713 7.713 7.425 0.288
RESID 36 (L): N 122.745 122.745 122.251 0.494
RESID 36 (L): HA 4.013 4.013 4.139 -0.126
RESID 36 (L): C 178.646 178.646 178.355 0.291
RESID 36 (L): CA 58.376 58.376 58.553 -0.178
RESID 36 (L): CB 41.888 41.888 41.271 0.617
RESID 36 (L): H 8.150 8.150 8.792 -0.642
RESID 37 (L): N 118.881 118.881 120.457 -1.576
RESID 37 (L): HA 3.748 3.748 4.055 -0.307
RESID 37 (L): CA 58.361 58.361 58.696 -0.335
RESID 37 (L): CB 41.413 41.413 41.231 0.182
RESID 37 (L): H 8.495 8.495 8.818 -0.323
RESID 38 (Q): N 115.311 115.311 117.078 -1.767
RESID 38 (Q): HA 3.789 3.789 4.083 -0.294
RESID 38 (Q): C 177.826 177.826 178.173 -0.347
RESID 38 (Q): CA 58.860 58.860 58.879 -0.019
RESID 38 (Q): CB 28.321 28.321 28.033 0.288
RESID 38 (Q): H 8.348 8.348 7.831 0.517
RESID 39 (T): N 112.151 112.151 117.833 -5.682
RESID 39 (T): HA 4.186 4.186 4.157 0.029
RESID 39 (T): C 177.166 177.166 177.287 -0.121
RESID 39 (T): CA 65.284 65.284 66.212 -0.928
RESID 39 (T): CB 69.179 69.179 68.471 0.708
RESID 39 (T): H 7.872 7.872 8.528 -0.656
RESID 40 (E): N 119.602 119.602 120.619 -1.017
RESID 40 (E): HA 4.366 4.366 4.364 0.002
RESID 40 (E): C 178.228 178.228 178.160 0.068
RESID 40 (E): CA 58.623 58.623 58.297 0.326
RESID 40 (E): CB 30.934 30.934 30.174 0.760
RESID 40 (E): H 8.713 8.713 8.912 -0.199
RESID 41 (L): N 118.018 118.018 120.789 -2.771
RESID 41 (L): HA 5.132 5.132 4.727 0.405
RESID 41 (L): C 176.993 176.993 177.052 -0.059
RESID 41 (L): CA 52.819 52.819 53.735 -0.916
RESID 41 (L): CB 41.962 41.962 41.233 0.729
RESID 41 (L): H 8.243 8.243 8.260 -0.017
RESID 42 (S): N 114.483 114.483 117.398 -2.915
RESID 42 (S): HA 3.950 3.950 4.241 -0.291
RESID 42 (S): C 176.651 176.651 176.958 -0.307
RESID 42 (S): CA 62.225 62.225 62.517 -0.292
RESID 42 (S): CB 62.675 62.675 62.858 -0.183
RESID 42 (S): H 7.019 7.019 7.760 -0.741
RESID 43 (G): N 109.381 109.381 108.999 0.382
RESID 43 (G): C 176.476 176.476 175.955 0.521
RESID 43 (G): CA 47.019 47.019 46.879 0.140
RESID 43 (G): H 8.666 8.666 8.698 -0.032
RESID 44 (F): N 124.390 124.390 121.514 2.876
RESID 44 (F): HA 4.327 4.327 4.323 0.004
RESID 44 (F): C 176.516 176.516 177.183 -0.667
RESID 44 (F): CA 60.094 60.094 60.506 -0.412
RESID 44 (F): CB 39.224 39.224 38.772 0.452
RESID 44 (F): H 8.226 8.226 7.620 0.606
RESID 45 (L): N 117.156 117.156 121.235 -4.079
RESID 45 (L): HA 3.418 3.418 3.913 -0.495
RESID 45 (L): C 179.673 179.673 178.211 1.462
RESID 45 (L): CA 57.522 57.522 58.197 -0.675
RESID 45 (L): CB 40.614 40.614 41.738 -1.124
RESID 45 (L): H 8.627 8.627 9.058 -0.431
RESID 46 (D): N 117.663 117.663 118.634 -0.971
RESID 46 (D): HA 4.345 4.345 4.322 0.023
RESID 46 (D): C 177.844 177.844 178.574 -0.730
RESID 46 (D): CA 56.784 56.784 57.253 -0.469
RESID 46 (D): CB 41.130 41.130 40.967 0.163
RESID 46 (D): H 7.933 7.933 8.426 -0.493
RESID 47 (A): N 119.795 119.795 121.889 -2.094
RESID 47 (A): HA 4.203 4.203 4.067 0.136
RESID 47 (A): C 179.300 179.300 179.383 -0.083
RESID 47 (A): CA 53.362 53.362 54.665 -1.303
RESID 47 (A): CB 19.011 19.011 19.045 -0.034
RESID 47 (A): H 7.380 7.380 8.098 -0.718
RESID 48 (Q): N 115.955 115.955 114.632 1.323
RESID 48 (Q): HA 4.270 4.270 4.427 -0.157
RESID 48 (Q): C 175.355 175.355 177.332 -1.977
RESID 48 (Q): CA 54.026 54.026 55.328 -1.302
RESID 48 (Q): CB 28.560 28.560 28.039 0.521
RESID 48 (Q): H 7.369 7.369 8.339 -0.970
RESID 49 (K): N 119.402 119.402 123.209 -3.807
RESID 49 (K): HA 4.016 4.016 3.895 0.121
RESID 49 (K): C 176.255 176.255 178.044 -1.789
RESID 49 (K): CA 58.184 58.184 60.051 -1.867
RESID 49 (K): CB 32.103 32.103 32.112 -0.009
RESID 49 (K): H 7.152 7.152 7.851 -0.699
RESID 50 (D): N 117.172 117.172 118.905 -1.733
RESID 50 (D): HA 4.595 4.595 4.426 0.169
RESID 50 (D): C 175.916 175.916 177.647 -1.731
RESID 50 (D): CA 54.217 54.217 56.377 -2.160
RESID 50 (D): CB 40.309 40.309 40.592 -0.283
RESID 50 (D): H 8.338 8.338 8.368 -0.030
RESID 51 (V): N 121.648 121.648 118.397 3.251
RESID 51 (V): HA 3.997 3.997 3.705 0.292
RESID 51 (V): C 177.128 177.128 177.004 0.124
RESID 51 (V): CA 62.404 62.404 64.233 -1.829
RESID 51 (V): CB 31.921 31.921 32.168 -0.247
RESID 51 (V): H 7.604 7.604 7.579 0.025
RESID 52 (D): N 129.202 129.202 119.517 9.685
RESID 52 (D): HA 4.273 4.273 4.098 0.175
RESID 52 (D): CA 58.183 58.183 57.129 1.054
RESID 52 (D): CB 40.935 40.935 39.306 1.629
RESID 52 (D): H 8.702 8.702 8.292 0.410
RESID 53 (A): N 118.401 118.401 121.826 -3.425
RESID 53 (A): HA 4.012 4.012 3.926 0.086
RESID 53 (A): C 179.448 179.448 178.977 0.471
RESID 53 (A): CA 55.053 55.053 55.117 -0.064
RESID 53 (A): CB 19.364 19.364 18.714 0.650
RESID 53 (A): H 8.478 8.478 8.103 0.375
RESID 54 (V): N 115.050 115.050 114.873 0.177
RESID 54 (V): HA 3.542 3.542 3.515 0.027
RESID 54 (V): C 177.000 177.000 177.165 -0.165
RESID 54 (V): CA 65.220 65.220 65.856 -0.636
RESID 54 (V): CB 32.059 32.059 31.285 0.774
RESID 54 (V): H 6.988 6.988 7.802 -0.814
RESID 55 (D): N 120.834 120.834 120.959 -0.125
RESID 55 (D): HA 4.278 4.278 4.336 -0.058
RESID 55 (D): C 178.307 178.307 178.357 -0.050
RESID 55 (D): CA 57.623 57.623 57.283 0.340
RESID 55 (D): CB 41.777 41.777 40.766 1.011
RESID 55 (D): H 8.157 8.157 8.156 0.001
RESID 56 (K): N 115.672 115.672 119.573 -3.901
RESID 56 (K): HA 3.888 3.888 3.988 -0.100
RESID 56 (K): C 179.372 179.372 179.301 0.071
RESID 56 (K): CA 59.608 59.608 59.453 0.155
RESID 56 (K): CB 32.378 32.378 32.495 -0.117
RESID 56 (K): H 8.348 8.348 7.697 0.651
RESID 57 (V): N 118.238 118.238 120.978 -2.740
RESID 57 (V): HA 3.729 3.729 3.566 0.164
RESID 57 (V): C 177.541 177.541 177.798 -0.257
RESID 57 (V): CA 65.702 65.702 67.001 -1.300
RESID 57 (V): CB 31.918 31.918 31.607 0.311
RESID 57 (V): H 7.003 7.003 8.460 -1.457
RESID 58 (M): N 115.998 115.998 118.660 -2.662
RESID 58 (M): HA 4.313 4.313 3.981 0.332
RESID 58 (M): C 179.857 179.857 178.525 1.332
RESID 58 (M): CA 56.717 56.717 59.543 -2.826
RESID 58 (M): CB 32.366 32.366 32.150 0.216
RESID 58 (M): H 7.836 7.836 8.373 -0.537
RESID 59 (K): N 119.682 119.682 119.814 -0.132
RESID 59 (K): HA 4.088 4.088 3.968 0.120
RESID 59 (K): CA 59.442 59.442 59.190 0.252
RESID 59 (K): CB 32.504 32.504 31.840 0.664
RESID 59 (K): H 8.619 8.619 8.650 -0.031
RESID 60 (E): N 119.917 119.917 120.235 -0.318
RESID 60 (E): HA 3.936 3.936 4.079 -0.143
RESID 60 (E): CA 59.240 59.240 59.329 -0.089
RESID 60 (E): CB 30.089 30.089 29.262 0.828
RESID 60 (E): H 7.721 7.721 8.306 -0.585
RESID 61 (L): N 116.614 116.614 118.831 -2.217
RESID 61 (L): HA 4.023 4.023 4.059 -0.036
RESID 61 (L): C 175.845 175.845 178.880 -3.035
RESID 61 (L): CA 56.515 56.515 57.958 -1.443
RESID 61 (L): CB 41.218 41.218 40.917 0.301
RESID 61 (L): H 7.429 7.429 8.348 -0.919
RESID 62 (D): N 116.147 116.147 120.556 -4.409
RESID 62 (D): HA 4.523 4.523 4.290 0.233
RESID 62 (D): C 177.790 177.790 178.430 -0.640
RESID 62 (D): CA 55.426 55.426 57.579 -2.153
RESID 62 (D): CB 41.880 41.880 40.847 1.033
RESID 62 (D): H 7.423 7.423 8.835 -1.412
RESID 63 (E): N 119.660 119.660 118.352 1.308
RESID 63 (E): HA 4.136 4.136 3.940 0.196
RESID 63 (E): CA 57.377 57.377 59.464 -2.087
RESID 63 (E): CB 29.989 29.989 29.539 0.450
RESID 63 (E): H 7.837 7.837 8.264 -0.427
RESID 64 (N): N 118.376 118.376 117.208 1.168
RESID 64 (N): HA 4.862 4.862 4.727 0.135
RESID 64 (N): C 176.216 176.216 175.828 0.388
RESID 64 (N): CA 52.688 52.688 52.058 0.630
RESID 64 (N): CB 38.185 38.185 37.315 0.871
RESID 64 (N): H 8.012 8.012 7.721 0.291
RESID 65 (G): N 107.248 107.248 107.706 -0.458
RESID 65 (G): C 173.971 173.971 175.276 -1.305
RESID 65 (G): CA 47.136 47.136 45.256 1.880
RESID 65 (G): H 7.989 7.989 7.980 0.009
RESID 66 (D): N 116.989 116.989 121.666 -4.677
RESID 66 (D): HA 4.788 4.788 4.522 0.266
RESID 66 (D): C 177.289 177.289 177.099 0.190
RESID 66 (D): CA 54.166 54.166 56.045 -1.879
RESID 66 (D): CB 40.987 40.987 41.026 -0.039
RESID 66 (D): H 8.233 8.233 7.595 0.638
RESID 67 (G): N 108.642 108.642 106.786 1.856
RESID 67 (G): C 172.757 172.757 172.553 0.204
RESID 67 (G): CA 45.216 45.216 44.572 0.644
RESID 67 (G): H 8.274 8.274 7.586 0.688
RESID 68 (E): N 118.614 118.614 118.358 0.256
RESID 68 (E): HA 4.955 4.955 4.371 0.584
RESID 68 (E): C 175.881 175.881 175.442 0.439
RESID 68 (E): CA 55.365 55.365 56.069 -0.703
RESID 68 (E): CB 33.488 33.488 31.384 2.104
RESID 68 (E): H 8.404 8.404 8.274 0.130
RESID 69 (V): N 117.572 117.572 121.802 -4.230
RESID 69 (V): HA 4.765 4.765 4.705 0.060
RESID 69 (V): C 174.820 174.820 174.187 0.633
RESID 69 (V): CA 59.951 59.951 59.709 0.242
RESID 69 (V): CB 34.352 34.352 34.553 -0.201
RESID 69 (V): H 9.167 9.167 9.235 -0.068
RESID 70 (D): N 122.616 122.616 127.529 -4.913
RESID 70 (D): HA 5.214 5.214 5.013 0.201
RESID 70 (D): C 175.822 175.822 176.463 -0.641
RESID 70 (D): CA 51.376 51.376 52.816 -1.440
RESID 70 (D): CB 42.192 42.192 43.522 -1.330
RESID 70 (D): H 8.292 8.292 8.480 -0.188
RESID 71 (F): N 119.243 119.243 119.622 -0.379
RESID 71 (F): HA 2.751 2.751 3.816 -1.065
RESID 71 (F): C 176.387 176.387 177.047 -0.660
RESID 71 (F): CA 62.965 62.965 61.665 1.300
RESID 71 (F): CB 39.141 39.141 39.261 -0.121
RESID 71 (F): H 8.889 8.889 8.578 0.311
RESID 72 (Q): N 116.655 116.655 117.215 -0.560
RESID 72 (Q): HA 3.708 3.708 3.804 -0.097
RESID 72 (Q): C 177.102 177.102 178.500 -1.398
RESID 72 (Q): CA 59.275 59.275 59.286 -0.011
RESID 72 (Q): CB 28.167 28.167 28.510 -0.343
RESID 72 (Q): H 8.021 8.021 9.544 -1.523
RESID 73 (E): N 119.195 119.195 120.091 -0.896
RESID 73 (E): HA 4.493 4.493 4.022 0.471
RESID 73 (E): CA 55.179 55.179 59.114 -3.935
RESID 73 (E): CB 31.814 31.814 29.725 2.089
RESID 73 (E): H 8.066 8.066 8.269 -0.203
RESID 74 (Y): HA 4.086 4.086 4.142 -0.056
RESID 74 (Y): CA 60.497 60.497 61.323 -0.826
RESID 74 (Y): CB 37.826 37.826 38.570 -0.744
RESID 75 (V): N 120.072 120.072 116.860 3.212
RESID 75 (V): HA 2.983 2.983 3.191 -0.208
RESID 75 (V): C 177.295 177.295 177.578 -0.283
RESID 75 (V): CA 65.692 65.692 65.979 -0.287
RESID 75 (V): CB 30.618 30.618 30.445 0.173
RESID 75 (V): H 8.291 8.291 8.379 -0.088
RESID 76 (V): N 121.367 121.367 120.084 1.283
RESID 76 (V): HA 3.520 3.520 3.640 -0.120
RESID 76 (V): C 178.847 178.847 177.226 1.621
RESID 76 (V): CA 66.553 66.553 65.826 0.727
RESID 76 (V): CB 31.388 31.388 31.538 -0.150
RESID 76 (V): H 7.571 7.571 7.304 0.267
RESID 77 (L): N 123.054 123.054 121.243 1.811
RESID 77 (L): HA 4.129 4.129 3.969 0.160
RESID 77 (L): C 179.065 179.065 178.325 0.740
RESID 77 (L): CA 58.492 58.492 58.331 0.161
RESID 77 (L): CB 41.296 41.296 41.526 -0.230
RESID 77 (L): H 7.360 7.360 8.026 -0.666
RESID 78 (V): N 119.163 119.163 115.545 3.618
RESID 78 (V): HA 3.273 3.273 3.527 -0.254
RESID 78 (V): C 180.217 180.217 177.693 2.524
RESID 78 (V): CA 67.270 67.270 66.478 0.792
RESID 78 (V): CB 31.181 31.181 31.035 0.146
RESID 78 (V): H 8.192 8.192 7.971 0.221
RESID 79 (A): N 125.884 125.884 122.888 2.996
RESID 79 (A): HA 3.797 3.797 3.830 -0.033
RESID 79 (A): C 178.708 178.708 178.979 -0.271
RESID 79 (A): CA 55.891 55.891 55.164 0.727
RESID 79 (A): CB 17.363 17.363 17.724 -0.361
RESID 79 (A): H 9.067 9.067 8.524 0.543
RESID 80 (A): N 121.108 121.108 121.794 -0.686
RESID 80 (A): HA 4.124 4.124 3.904 0.220
RESID 80 (A): C 182.175 182.175 179.587 2.588
RESID 80 (A): CA 55.423 55.423 55.144 0.279
RESID 80 (A): CB 17.669 17.669 18.062 -0.393
RESID 80 (A): H 7.776 7.776 8.666 -0.890
RESID 81 (L): N 118.519 118.519 118.076 0.443
RESID 81 (L): HA 4.118 4.118 3.939 0.179
RESID 81 (L): C 177.959 177.959 179.355 -1.396
RESID 81 (L): CA 57.489 57.489 57.495 -0.006
RESID 81 (L): CB 42.169 42.169 41.652 0.517
RESID 81 (L): H 8.097 8.097 7.761 0.336
RESID 82 (T): N 119.572 119.572 115.760 3.812
RESID 82 (T): HA 3.777 3.777 2.735 1.042
RESID 82 (T): C 176.911 176.911 176.443 0.468
RESID 82 (T): CA 68.058 68.058 65.680 2.378
RESID 82 (T): CB 67.402 67.402 67.860 -0.458
RESID 82 (T): H 8.537 8.537 8.142 0.395
RESID 83 (V): N 123.805 123.805 121.766 2.039
RESID 83 (V): HA 3.730 3.730 3.421 0.309
RESID 83 (V): C 177.787 177.787 176.520 1.267
RESID 83 (V): CA 67.394 67.394 65.771 1.623
RESID 83 (V): CB 31.691 31.691 31.245 0.446
RESID 83 (V): H 8.283 8.283 8.552 -0.269
RESID 84 (A): N 121.134 121.134 121.906 -0.772
RESID 84 (A): HA 4.236 4.236 3.794 0.442
RESID 84 (A): C 180.511 180.511 179.375 1.136
RESID 84 (A): CA 55.175 55.175 55.114 0.062
RESID 84 (A): CB 17.427 17.427 18.126 -0.699
RESID 84 (A): H 7.466 7.466 7.517 -0.051
RESID 85 (M): N 121.755 121.755 118.282 3.473
RESID 85 (M): HA 3.796 3.796 3.934 -0.138
RESID 85 (M): CA 59.656 59.656 56.941 2.715
RESID 85 (M): CB 33.653 33.653 32.424 1.229
RESID 85 (M): H 8.549 8.549 7.354 1.195
RESID 86 (N): N 119.410 119.410 118.359 1.051
RESID 86 (N): HA 4.152 4.152 4.104 0.048
RESID 86 (N): C 176.834 176.834 176.607 0.227
RESID 86 (N): CA 58.062 58.062 56.427 1.635
RESID 86 (N): CB 39.930 39.930 38.178 1.752
RESID 86 (N): H 8.615 8.615 8.511 0.104
RESID 87 (N): N 117.077 117.077 118.567 -1.490
RESID 87 (N): HA 4.446 4.446 3.645 0.801
RESID 87 (N): C 176.906 176.906 176.858 0.048
RESID 87 (N): CA 55.602 55.602 55.863 -0.261
RESID 87 (N): CB 37.576 37.576 38.254 -0.678
RESID 87 (N): H 8.286 8.286 7.939 0.347
RESID 88 (F): N 119.698 119.698 121.152 -1.454
RESID 88 (F): HA 4.478 4.478 4.148 0.330
RESID 88 (F): C 177.057 177.057 177.137 -0.080
RESID 88 (F): CA 59.546 59.546 61.596 -2.050
RESID 88 (F): CB 39.611 39.611 38.788 0.824
RESID 88 (F): H 7.909 7.909 7.576 0.333
RESID 89 (F): N 116.219 116.219 119.556 -3.337
RESID 89 (F): HA 4.210 4.210 4.213 -0.003
RESID 89 (F): C 177.637 177.637 178.059 -0.422
RESID 89 (F): CA 58.752 58.752 59.195 -0.443
RESID 89 (F): CB 39.781 39.781 37.942 1.839
RESID 89 (F): H 8.049 8.049 7.737 0.312
RESID 90 (W): N 117.712 117.712 117.825 -0.113
RESID 90 (W): HA 4.528 4.528 4.496 0.032
RESID 90 (W): C 176.741 176.741 178.881 -2.140
RESID 90 (W): CA 58.109 58.109 56.774 1.335
RESID 90 (W): CB 29.720 29.720 28.579 1.141
RESID 90 (W): H 8.257 8.257 8.543 -0.286
RESID 91 (E): N 120.493 120.493 117.998 2.495
RESID 91 (E): HA 4.428 4.428 4.168 0.260
RESID 91 (E): C 176.393 176.393 176.937 -0.544
RESID 91 (E): CA 57.193 57.193 58.219 -1.026
RESID 91 (E): CB 29.850 29.850 30.132 -0.282
RESID 91 (E): H 7.988 7.988 8.345 -0.357
RESID 92 (N): N 119.006 119.006 118.693 0.313
RESID 92 (N): HA 4.787 4.787 4.572 0.215
RESID 92 (N): C 174.284 174.284 173.586 0.698
RESID 92 (N): CA 53.198 53.198 53.211 -0.013
RESID 92 (N): CB 39.233 39.233 37.868 1.365
RESID 92 (N): H 8.203 8.203 8.225 -0.022
N HA C CA CB H
RESID 3 (E): 3.543 0.042 0.340 0.718 0.540 0.349
RESID 4 (L): -0.723 -0.128 -0.633 0.243 0.744 0.844
RESID 5 (E): 0.244 -0.189 -0.718 0.196 0.386 -0.137
RESID 6 (T): -2.582 -0.013 0.094 -0.091 -0.175 0.414
RESID 7 (A): 0.601 0.034 -0.261 0.515 -0.151 -0.943
RESID 8 (M): 0.393 -0.618 -0.936 3.029 3.723 0.186
RESID 9 (E): -2.429 -0.134 -0.125 0.422 0.411 0.484
RESID 10 (T): -0.247 -0.012 -1.317 0.667 -0.440 -0.226
RESID 11 (L): -2.533 -0.348 -0.582 0.822 0.226 -0.674
RESID 12 (I): -0.660 0.396 -0.432 1.540 2.922 -1.143
RESID 13 (N): 1.864 0.010 0.699 -0.898 -0.397 0.312
RESID 14 (V): 0.487 0.122 -0.047 -0.569 0.235 0.831
RESID 15 (F): -3.596 -0.477 0.254 0.502 -0.002 -1.698
RESID 16 (H): -4.972 0.110 -0.592 -0.577 -1.585 -1.450
RESID 17 (A): 1.203 0.208 ----- -0.991 -0.041 -0.093
RESID 18 (H): -3.775 0.135 ----- -1.988 1.830 -0.580
RESID 19 (S): ----- -0.304 ----- -2.642 -0.191 -----
RESID 20 (G): -2.254 ----- ----- -0.945 ----- -0.157
RESID 21 (K): ----- -0.131 ----- -0.557 0.042 -----
RESID 22 (E): ----- -0.124 ----- 0.378 -0.445 -----
RESID 23 (G): 4.456 ----- ----- 2.266 ----- 0.090
RESID 24 (D): 3.558 -0.087 ----- 1.252 -0.135 0.688
RESID 25 (K): ----- 0.523 ----- -1.219 0.795 -----
RESID 26 (Y): 5.702 0.083 ----- 0.759 -0.805 0.641
RESID 27 (K): ----- 0.387 0.226 -0.857 0.067 -----
RESID 28 (L): -2.016 0.029 4.381 -0.462 0.894 -0.202
RESID 29 (S): -1.350 0.189 0.969 0.763 -0.826 -0.176
RESID 30 (K): 2.562 -0.403 0.078 3.858 0.842 -0.125
RESID 31 (K): -1.818 0.015 0.672 -0.141 0.622 0.723
RESID 32 (E): -0.368 -0.189 ----- 0.571 -0.843 -0.347
RESID 33 (L): 0.826 0.146 -0.898 -0.811 -0.750 0.466
RESID 34 (K): 2.131 -0.291 -1.092 0.629 -0.273 1.009
RESID 35 (E): -2.291 -0.027 -0.291 -0.075 -0.625 0.288
RESID 36 (L): 0.494 -0.126 0.291 -0.178 0.617 -0.642
RESID 37 (L): -1.576 -0.307 ----- -0.335 0.182 -0.323
RESID 38 (Q): -1.767 -0.294 -0.347 -0.019 0.288 0.517
RESID 39 (T): -5.682 0.029 -0.121 -0.928 0.708 -0.656
RESID 40 (E): -1.017 0.002 0.068 0.326 0.760 -0.199
RESID 41 (L): -2.771 0.405 -0.059 -0.916 0.729 -0.017
RESID 42 (S): -2.915 -0.291 -0.307 -0.292 -0.183 -0.741
RESID 43 (G): 0.382 ----- 0.521 0.140 ----- -0.032
RESID 44 (F): 2.876 0.004 -0.667 -0.412 0.452 0.606
RESID 45 (L): -4.079 -0.495 1.462 -0.675 -1.124 -0.431
RESID 46 (D): -0.971 0.023 -0.730 -0.469 0.163 -0.493
RESID 47 (A): -2.094 0.136 -0.083 -1.303 -0.034 -0.718
RESID 48 (Q): 1.323 -0.157 -1.977 -1.302 0.521 -0.970
RESID 49 (K): -3.807 0.121 -1.789 -1.867 -0.009 -0.699
RESID 50 (D): -1.733 0.169 -1.731 -2.160 -0.283 -0.030
RESID 51 (V): 3.251 0.292 0.124 -1.829 -0.247 0.025
RESID 52 (D): 9.685 0.175 ----- 1.054 1.629 0.410
RESID 53 (A): -3.425 0.086 0.471 -0.064 0.650 0.375
RESID 54 (V): 0.177 0.027 -0.165 -0.636 0.774 -0.814
RESID 55 (D): -0.125 -0.058 -0.050 0.340 1.011 0.001
RESID 56 (K): -3.901 -0.100 0.071 0.155 -0.117 0.651
RESID 57 (V): -2.740 0.164 -0.257 -1.300 0.311 -1.457
RESID 58 (M): -2.662 0.332 1.332 -2.826 0.216 -0.537
RESID 59 (K): -0.132 0.120 ----- 0.252 0.664 -0.031
RESID 60 (E): -0.318 -0.143 ----- -0.089 0.828 -0.585
RESID 61 (L): -2.217 -0.036 -3.035 -1.443 0.301 -0.919
RESID 62 (D): -4.409 0.233 -0.640 -2.153 1.033 -1.412
RESID 63 (E): 1.308 0.196 ----- -2.087 0.450 -0.427
RESID 64 (N): 1.168 0.135 0.388 0.630 0.871 0.291
RESID 65 (G): -0.458 ----- -1.305 1.880 ----- 0.009
RESID 66 (D): -4.677 0.266 0.190 -1.879 -0.039 0.638
RESID 67 (G): 1.856 ----- 0.204 0.644 ----- 0.688
RESID 68 (E): 0.256 0.584 0.439 -0.703 2.104 0.130
RESID 69 (V): -4.230 0.060 0.633 0.242 -0.201 -0.068
RESID 70 (D): -4.913 0.201 -0.641 -1.440 -1.330 -0.188
RESID 71 (F): -0.379 -1.065 -0.660 1.300 -0.121 0.311
RESID 72 (Q): -0.560 -0.097 -1.398 -0.011 -0.343 -1.523
RESID 73 (E): -0.896 0.471 ----- -3.935 2.089 -0.203
RESID 74 (Y): ----- -0.056 ----- -0.826 -0.744 -----
RESID 75 (V): 3.212 -0.208 -0.283 -0.287 0.173 -0.088
RESID 76 (V): 1.283 -0.120 1.621 0.727 -0.150 0.267
RESID 77 (L): 1.811 0.160 0.740 0.161 -0.230 -0.666
RESID 78 (V): 3.618 -0.254 2.524 0.792 0.146 0.221
RESID 79 (A): 2.996 -0.033 -0.271 0.727 -0.361 0.543
RESID 80 (A): -0.686 0.220 2.588 0.279 -0.393 -0.890
RESID 81 (L): 0.443 0.179 -1.396 -0.006 0.517 0.336
RESID 82 (T): 3.812 1.042 0.468 2.378 -0.458 0.395
RESID 83 (V): 2.039 0.309 1.267 1.623 0.446 -0.269
RESID 84 (A): -0.772 0.442 1.136 0.062 -0.699 -0.051
RESID 85 (M): 3.473 -0.138 ----- 2.715 1.229 1.195
RESID 86 (N): 1.051 0.048 0.227 1.635 1.752 0.104
RESID 87 (N): -1.490 0.801 0.048 -0.261 -0.678 0.347
RESID 88 (F): -1.454 0.330 -0.080 -2.050 0.824 0.333
RESID 89 (F): -3.337 -0.003 -0.422 -0.443 1.839 0.312
RESID 90 (W): -0.113 0.032 -2.140 1.335 1.141 -0.286
RESID 91 (E): 2.495 0.260 -0.544 -1.026 -0.282 -0.357
RESID 92 (N): 0.313 0.215 0.698 -0.013 1.365 -0.022
DATA CS_STAT_INFO N RMS: 2.715 ppm Count: 85 Average Difference: 0.324 +/- 2.712 ppm
DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 96 Average Difference: -0.039 +/- 0.287 ppm
DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 72 Average Difference: 0.054 +/- 1.098 ppm
DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 91 Average Difference: 0.117 +/- 1.292 ppm
DATA CS_STAT_INFO CB RMS: 0.922 ppm Count: 86 Average Difference: -0.295 +/- 0.879 ppm
DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 85 Average Difference: 0.097 +/- 0.613 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 116.767 0.487
RESID 2 (S): HA 4.737 4.737 4.510 0.227
RESID 2 (S): C 175.320 175.320 175.516 -0.196
RESID 2 (S): CA 57.476 57.476 57.355 0.121
RESID 2 (S): CB 64.594 64.594 64.360 0.234
RESID 2 (S): H 8.686 8.686 7.690 0.996
RESID 3 (E): N 124.640 124.640 120.472 4.168
RESID 3 (E): HA 4.108 4.108 4.064 0.044
RESID 3 (E): C 178.972 178.972 178.557 0.415
RESID 3 (E): CA 60.375 60.375 59.236 1.139
RESID 3 (E): CB 29.744 29.744 28.997 0.747
RESID 3 (E): H 9.242 9.242 8.717 0.525
RESID 4 (L): N 119.682 119.682 120.771 -1.089
RESID 4 (L): HA 3.952 3.952 4.057 -0.105
RESID 4 (L): C 178.027 178.027 178.709 -0.682
RESID 4 (L): CA 58.179 58.179 58.039 0.140
RESID 4 (L): CB 42.308 42.308 41.241 1.067
RESID 4 (L): H 8.952 8.952 8.154 0.798
RESID 5 (E): N 118.542 118.542 118.414 0.128
RESID 5 (E): HA 3.792 3.792 4.014 -0.223
RESID 5 (E): C 178.389 178.389 179.001 -0.612
RESID 5 (E): CA 60.051 60.051 59.887 0.164
RESID 5 (E): CB 29.983 29.983 29.542 0.441
RESID 5 (E): H 7.968 7.968 8.220 -0.252
RESID 6 (T): N 114.278 114.278 117.229 -2.951
RESID 6 (T): HA 4.015 4.015 4.028 -0.013
RESID 6 (T): C 176.990 176.990 177.025 -0.035
RESID 6 (T): CA 66.450 66.450 66.662 -0.212
RESID 6 (T): CB 68.637 68.637 68.649 -0.012
RESID 6 (T): H 8.177 8.177 7.596 0.581
RESID 7 (A): N 126.659 126.659 126.119 0.540
RESID 7 (A): HA 4.163 4.163 4.067 0.096
RESID 7 (A): C 179.338 179.338 179.492 -0.154
RESID 7 (A): CA 55.815 55.815 55.306 0.509
RESID 7 (A): CB 18.184 18.184 18.294 -0.111
RESID 7 (A): H 8.166 8.166 8.975 -0.809
RESID 8 (M): N 117.727 117.727 117.255 0.472
RESID 8 (M): HA 3.731 3.731 4.308 -0.577
RESID 8 (M): C 178.071 178.071 179.094 -1.023
RESID 8 (M): CA 60.447 60.447 57.070 3.377
RESID 8 (M): CB 34.928 34.928 31.394 3.534
RESID 8 (M): H 8.090 8.090 8.453 -0.363
RESID 9 (E): N 117.303 117.303 120.603 -3.300
RESID 9 (E): HA 3.907 3.907 3.949 -0.042
RESID 9 (E): C 179.261 179.261 178.996 0.265
RESID 9 (E): CA 60.030 60.030 59.770 0.260
RESID 9 (E): CB 29.499 29.499 29.461 0.038
RESID 9 (E): H 8.603 8.603 8.947 -0.344
RESID 10 (T): N 117.583 117.583 118.259 -0.676
RESID 10 (T): HA 4.088 4.088 4.054 0.034
RESID 10 (T): C 175.758 175.758 176.676 -0.918
RESID 10 (T): CA 67.439 67.439 67.632 -0.193
RESID 10 (T): CB 68.014 68.014 68.575 -0.561
RESID 10 (T): H 8.483 8.483 8.837 -0.354
RESID 11 (L): N 119.623 119.623 122.029 -2.406
RESID 11 (L): HA 3.970 3.970 4.300 -0.330
RESID 11 (L): C 178.935 178.935 179.202 -0.267
RESID 11 (L): CA 59.175 59.175 58.485 0.690
RESID 11 (L): CB 41.861 41.861 41.710 0.151
RESID 11 (L): H 8.013 8.013 8.130 -0.117
RESID 12 (I): N 119.751 119.751 120.499 -0.748
RESID 12 (I): HA 3.993 3.993 3.513 0.480
RESID 12 (I): C 177.717 177.717 178.316 -0.599
RESID 12 (I): CA 65.748 65.748 64.258 1.490
RESID 12 (I): CB 39.266 39.266 36.329 2.937
RESID 12 (I): H 7.708 7.708 8.683 -0.975
RESID 13 (N): N 121.260 121.260 119.546 1.714
RESID 13 (N): HA 4.567 4.567 4.572 -0.005
RESID 13 (N): C 178.941 178.941 178.363 0.578
RESID 13 (N): CA 56.339 56.339 56.662 -0.323
RESID 13 (N): CB 38.094 38.094 38.114 -0.020
RESID 13 (N): H 9.125 9.125 8.902 0.223
RESID 14 (V): N 120.868 120.868 120.929 -0.061
RESID 14 (V): HA 3.867 3.867 3.721 0.146
RESID 14 (V): C 177.827 177.827 177.964 -0.137
RESID 14 (V): CA 66.715 66.715 67.081 -0.366
RESID 14 (V): CB 31.902 31.902 32.001 -0.099
RESID 14 (V): H 8.965 8.965 8.346 0.619
RESID 15 (F): N 117.672 117.672 121.202 -3.530
RESID 15 (F): HA 3.446 3.446 3.863 -0.417
RESID 15 (F): C 177.713 177.713 177.531 0.182
RESID 15 (F): CA 62.441 62.441 61.961 0.480
RESID 15 (F): CB 39.181 39.181 39.327 -0.146
RESID 15 (F): H 6.968 6.968 8.904 -1.936
RESID 16 (H): N 115.122 115.122 120.503 -5.381
RESID 16 (H): HA 4.369 4.369 4.429 -0.060
RESID 16 (H): C 176.987 176.987 177.498 -0.511
RESID 16 (H): CA 58.413 58.413 58.110 0.303
RESID 16 (H): CB 28.260 28.260 29.771 -1.511
RESID 16 (H): H 8.020 8.020 9.421 -1.401
RESID 17 (A): N 122.533 122.533 121.479 1.054
RESID 17 (A): HA 4.117 4.117 3.810 0.307
RESID 17 (A): CA 54.064 54.064 54.910 -0.847
RESID 17 (A): CB 17.908 17.908 17.988 -0.080
RESID 17 (A): H 8.282 8.282 8.765 -0.483
RESID 18 (H): N 113.127 113.127 116.210 -3.083
RESID 18 (H): HA 4.408 4.408 4.285 0.123
RESID 18 (H): CA 57.248 57.248 59.357 -2.109
RESID 18 (H): CB 31.262 31.262 29.641 1.621
RESID 18 (H): H 7.124 7.124 8.053 -0.929
RESID 19 (S): HA 3.963 3.963 4.251 -0.288
RESID 19 (S): CA 59.969 59.969 62.231 -2.262
RESID 19 (S): CB 62.416 62.416 62.605 -0.189
RESID 20 (G): N 107.243 107.243 108.667 -1.424
RESID 20 (G): CA 46.114 46.114 46.363 -0.249
RESID 20 (G): H 7.915 7.915 7.856 0.059
RESID 21 (K): HA 3.957 3.957 3.995 -0.038
RESID 21 (K): CA 58.045 58.045 58.709 -0.664
RESID 21 (K): CB 31.937 31.937 32.326 -0.389
RESID 22 (E): HA 4.042 4.042 4.102 -0.060
RESID 22 (E): CA 58.755 58.755 58.197 0.558
RESID 22 (E): CB 30.184 30.184 29.991 0.193
RESID 23 (G): N 111.113 111.113 106.821 4.292
RESID 23 (G): CA 46.790 46.790 44.845 1.945
RESID 23 (G): H 8.435 8.435 7.904 0.531
RESID 24 (D): N 123.994 123.994 121.693 2.301
RESID 24 (D): HA 4.496 4.496 4.440 0.056
RESID 24 (D): CA 54.286 54.286 56.176 -1.891
RESID 24 (D): CB 42.002 42.002 41.506 0.496
RESID 24 (D): H 8.501 8.501 9.056 -0.555
RESID 25 (K): HA 4.442 4.442 4.255 0.187
RESID 25 (K): CA 56.523 56.523 56.132 0.391
RESID 25 (K): CB 33.271 33.271 32.241 1.030
RESID 26 (Y): N 119.967 119.967 119.711 0.256
RESID 26 (Y): HA 4.792 4.792 4.635 0.158
RESID 26 (Y): CA 57.019 57.019 58.147 -1.128
RESID 26 (Y): CB 38.431 38.431 37.559 0.872
RESID 26 (Y): H 8.712 8.712 7.827 0.885
RESID 27 (K): HA 5.299 5.299 4.879 0.420
RESID 27 (K): C 174.308 174.308 173.940 0.368
RESID 27 (K): CA 54.365 54.365 54.167 0.198
RESID 27 (K): CB 37.394 37.394 37.525 -0.131
RESID 28 (L): N 121.194 121.194 122.935 -1.741
RESID 28 (L): HA 4.720 4.720 4.535 0.185
RESID 28 (L): C 178.895 178.895 174.504 4.391
RESID 28 (L): CA 52.968 52.968 53.230 -0.262
RESID 28 (L): CB 46.211 46.211 45.310 0.901
RESID 28 (L): H 8.632 8.632 8.428 0.204
RESID 29 (S): N 119.705 119.705 121.352 -1.647
RESID 29 (S): HA 4.987 4.987 4.794 0.193
RESID 29 (S): C 175.742 175.742 175.364 0.378
RESID 29 (S): CA 57.873 57.873 57.415 0.458
RESID 29 (S): CB 64.531 64.531 65.244 -0.713
RESID 29 (S): H 8.901 8.901 8.435 0.466
RESID 30 (K): N 124.208 124.208 122.780 1.428
RESID 30 (K): HA 3.814 3.814 4.107 -0.293
RESID 30 (K): C 178.469 178.469 178.395 0.074
RESID 30 (K): CA 61.433 61.433 58.211 3.222
RESID 30 (K): CB 32.269 32.269 31.621 0.648
RESID 30 (K): H 8.836 8.836 8.950 -0.114
RESID 31 (K): N 119.570 119.570 119.946 -0.376
RESID 31 (K): HA 4.046 4.046 4.088 -0.042
RESID 31 (K): C 179.409 179.409 178.325 1.084
RESID 31 (K): CA 59.223 59.223 59.624 -0.401
RESID 31 (K): CB 32.386 32.386 32.026 0.360
RESID 31 (K): H 8.597 8.597 8.249 0.348
RESID 32 (E): N 119.551 119.551 117.831 1.720
RESID 32 (E): HA 4.046 4.046 4.372 -0.326
RESID 32 (E): CA 58.998 58.998 57.150 1.848
RESID 32 (E): CB 28.470 28.470 30.359 -1.889
RESID 32 (E): H 7.442 7.442 7.587 -0.145
RESID 33 (L): N 121.725 121.725 122.314 -0.589
RESID 33 (L): HA 4.068 4.068 3.932 0.136
RESID 33 (L): C 177.279 177.279 178.277 -0.998
RESID 33 (L): CA 57.396 57.396 58.417 -1.021
RESID 33 (L): CB 40.585 40.585 41.635 -1.050
RESID 33 (L): H 8.579 8.579 8.429 0.150
RESID 34 (K): N 120.543 120.543 117.902 2.641
RESID 34 (K): HA 3.636 3.636 3.989 -0.353
RESID 34 (K): C 177.868 177.868 179.051 -1.183
RESID 34 (K): CA 60.704 60.704 59.291 1.413
RESID 34 (K): CB 31.870 31.870 31.689 0.181
RESID 34 (K): H 8.618 8.618 7.473 1.145
RESID 35 (E): N 117.340 117.340 119.422 -2.082
RESID 35 (E): HA 4.007 4.007 4.061 -0.054
RESID 35 (E): C 179.008 179.008 179.372 -0.364
RESID 35 (E): CA 59.366 59.366 59.379 -0.013
RESID 35 (E): CB 29.195 29.195 29.289 -0.094
RESID 35 (E): H 7.713 7.713 7.904 -0.191
RESID 36 (L): N 122.745 122.745 119.326 3.419
RESID 36 (L): HA 4.013 4.013 4.142 -0.129
RESID 36 (L): C 178.646 178.646 178.953 -0.307
RESID 36 (L): CA 58.376 58.376 58.363 0.013
RESID 36 (L): CB 41.888 41.888 40.793 1.095
RESID 36 (L): H 8.150 8.150 8.417 -0.267
RESID 37 (L): N 118.881 118.881 121.123 -2.242
RESID 37 (L): HA 3.748 3.748 4.085 -0.337
RESID 37 (L): CA 58.361 58.361 58.472 -0.111
RESID 37 (L): CB 41.413 41.413 41.290 0.123
RESID 37 (L): H 8.495 8.495 8.398 0.097
RESID 38 (Q): N 115.311 115.311 117.105 -1.794
RESID 38 (Q): HA 3.789 3.789 4.082 -0.293
RESID 38 (Q): C 177.826 177.826 178.100 -0.274
RESID 38 (Q): CA 58.860 58.860 58.752 0.108
RESID 38 (Q): CB 28.321 28.321 28.162 0.159
RESID 38 (Q): H 8.348 8.348 8.232 0.116
RESID 39 (T): N 112.151 112.151 116.733 -4.582
RESID 39 (T): HA 4.186 4.186 4.007 0.179
RESID 39 (T): C 177.166 177.166 177.317 -0.151
RESID 39 (T): CA 65.284 65.284 66.853 -1.569
RESID 39 (T): CB 69.179 69.179 68.667 0.512
RESID 39 (T): H 7.872 7.872 8.230 -0.358
RESID 40 (E): N 119.602 119.602 120.405 -0.803
RESID 40 (E): HA 4.366 4.366 4.333 0.033
RESID 40 (E): C 178.228 178.228 178.581 -0.353
RESID 40 (E): CA 58.623 58.623 58.061 0.562
RESID 40 (E): CB 30.934 30.934 29.826 1.109
RESID 40 (E): H 8.713 8.713 8.872 -0.159
RESID 41 (L): N 118.018 118.018 121.900 -3.882
RESID 41 (L): HA 5.132 5.132 4.710 0.422
RESID 41 (L): C 176.993 176.993 176.800 0.193
RESID 41 (L): CA 52.819 52.819 53.817 -0.998
RESID 41 (L): CB 41.962 41.962 40.432 1.530
RESID 41 (L): H 8.243 8.243 8.005 0.238
RESID 42 (S): N 114.483 114.483 117.279 -2.796
RESID 42 (S): HA 3.950 3.950 4.329 -0.379
RESID 42 (S): C 176.651 176.651 176.963 -0.312
RESID 42 (S): CA 62.225 62.225 62.549 -0.324
RESID 42 (S): CB 62.675 62.675 63.069 -0.394
RESID 42 (S): H 7.019 7.019 7.576 -0.557
RESID 43 (G): N 109.381 109.381 109.544 -0.163
RESID 43 (G): C 176.476 176.476 175.707 0.769
RESID 43 (G): CA 47.019 47.019 46.809 0.210
RESID 43 (G): H 8.666 8.666 8.737 -0.071
RESID 44 (F): N 124.390 124.390 121.443 2.947
RESID 44 (F): HA 4.327 4.327 4.789 -0.462
RESID 44 (F): C 176.516 176.516 178.028 -1.512
RESID 44 (F): CA 60.094 60.094 60.439 -0.345
RESID 44 (F): CB 39.224 39.224 38.793 0.431
RESID 44 (F): H 8.226 8.226 7.818 0.408
RESID 45 (L): N 117.156 117.156 121.037 -3.881
RESID 45 (L): HA 3.418 3.418 4.009 -0.591
RESID 45 (L): C 179.673 179.673 178.835 0.838
RESID 45 (L): CA 57.522 57.522 58.215 -0.693
RESID 45 (L): CB 40.614 40.614 41.557 -0.943
RESID 45 (L): H 8.627 8.627 9.002 -0.375
RESID 46 (D): N 117.663 117.663 119.939 -2.276
RESID 46 (D): HA 4.345 4.345 4.347 -0.002
RESID 46 (D): C 177.844 177.844 178.625 -0.781
RESID 46 (D): CA 56.784 56.784 57.361 -0.577
RESID 46 (D): CB 41.130 41.130 40.922 0.208
RESID 46 (D): H 7.933 7.933 8.538 -0.605
RESID 47 (A): N 119.795 119.795 121.707 -1.912
RESID 47 (A): HA 4.203 4.203 4.172 0.031
RESID 47 (A): C 179.300 179.300 179.923 -0.623
RESID 47 (A): CA 53.362 53.362 54.643 -1.281
RESID 47 (A): CB 19.011 19.011 18.681 0.330
RESID 47 (A): H 7.380 7.380 8.036 -0.656
RESID 48 (Q): N 115.955 115.955 116.098 -0.143
RESID 48 (Q): HA 4.270 4.270 4.292 -0.022
RESID 48 (Q): C 175.355 175.355 178.193 -2.838
RESID 48 (Q): CA 54.026 54.026 56.142 -2.115
RESID 48 (Q): CB 28.560 28.560 27.642 0.918
RESID 48 (Q): H 7.369 7.369 8.785 -1.416
RESID 49 (K): N 119.402 119.402 120.218 -0.816
RESID 49 (K): HA 4.016 4.016 4.169 -0.153
RESID 49 (K): C 176.255 176.255 177.355 -1.100
RESID 49 (K): CA 58.184 58.184 59.159 -0.975
RESID 49 (K): CB 32.103 32.103 32.477 -0.374
RESID 49 (K): H 7.152 7.152 7.389 -0.237
RESID 50 (D): N 117.172 117.172 117.883 -0.711
RESID 50 (D): HA 4.595 4.595 4.887 -0.292
RESID 50 (D): C 175.916 175.916 174.920 0.996
RESID 50 (D): CA 54.217 54.217 53.503 0.714
RESID 50 (D): CB 40.309 40.309 40.964 -0.655
RESID 50 (D): H 8.338 8.338 8.123 0.215
RESID 51 (V): N 121.648 121.648 120.005 1.643
RESID 51 (V): HA 3.997 3.997 4.243 -0.246
RESID 51 (V): C 177.128 177.128 175.605 1.523
RESID 51 (V): CA 62.404 62.404 61.408 0.996
RESID 51 (V): CB 31.921 31.921 34.321 -2.400
RESID 51 (V): H 7.604 7.604 7.173 0.431
RESID 52 (D): N 129.202 129.202 127.494 1.708
RESID 52 (D): HA 4.273 4.273 4.374 -0.101
RESID 52 (D): CA 58.183 58.183 57.201 0.982
RESID 52 (D): CB 40.935 40.935 41.181 -0.246
RESID 52 (D): H 8.702 8.702 8.956 -0.254
RESID 53 (A): N 118.401 118.401 122.437 -4.036
RESID 53 (A): HA 4.012 4.012 4.060 -0.048
RESID 53 (A): C 179.448 179.448 179.291 0.157
RESID 53 (A): CA 55.053 55.053 55.080 -0.027
RESID 53 (A): CB 19.364 19.364 18.249 1.115
RESID 53 (A): H 8.478 8.478 8.358 0.120
RESID 54 (V): N 115.050 115.050 117.813 -2.763
RESID 54 (V): HA 3.542 3.542 3.619 -0.077
RESID 54 (V): C 177.000 177.000 177.000 0.000
RESID 54 (V): CA 65.220 65.220 66.439 -1.219
RESID 54 (V): CB 32.059 32.059 31.648 0.411
RESID 54 (V): H 6.988 6.988 7.979 -0.991
RESID 55 (D): N 120.834 120.834 118.932 1.902
RESID 55 (D): HA 4.278 4.278 4.349 -0.071
RESID 55 (D): C 178.307 178.307 178.151 0.156
RESID 55 (D): CA 57.623 57.623 57.487 0.136
RESID 55 (D): CB 41.777 41.777 40.636 1.141
RESID 55 (D): H 8.157 8.157 7.979 0.178
RESID 56 (K): N 115.672 115.672 119.385 -3.713
RESID 56 (K): HA 3.888 3.888 4.100 -0.212
RESID 56 (K): C 179.372 179.372 179.304 0.068
RESID 56 (K): CA 59.608 59.608 58.731 0.877
RESID 56 (K): CB 32.378 32.378 32.091 0.287
RESID 56 (K): H 8.348 8.348 7.431 0.917
RESID 57 (V): N 118.238 118.238 120.926 -2.688
RESID 57 (V): HA 3.729 3.729 3.708 0.021
RESID 57 (V): C 177.541 177.541 178.148 -0.607
RESID 57 (V): CA 65.702 65.702 66.216 -0.514
RESID 57 (V): CB 31.918 31.918 31.038 0.880
RESID 57 (V): H 7.003 7.003 8.654 -1.651
RESID 58 (M): N 115.998 115.998 119.700 -3.702
RESID 58 (M): HA 4.313 4.313 4.020 0.293
RESID 58 (M): C 179.857 179.857 177.869 1.988
RESID 58 (M): CA 56.717 56.717 59.637 -2.920
RESID 58 (M): CB 32.366 32.366 32.367 -0.001
RESID 58 (M): H 7.836 7.836 9.020 -1.184
RESID 59 (K): N 119.682 119.682 120.281 -0.599
RESID 59 (K): HA 4.088 4.088 3.958 0.130
RESID 59 (K): CA 59.442 59.442 59.537 -0.095
RESID 59 (K): CB 32.504 32.504 31.888 0.616
RESID 59 (K): H 8.619 8.619 8.499 0.120
RESID 60 (E): N 119.917 119.917 119.573 0.344
RESID 60 (E): HA 3.936 3.936 3.967 -0.031
RESID 60 (E): CA 59.240 59.240 59.625 -0.385
RESID 60 (E): CB 30.089 30.089 29.561 0.528
RESID 60 (E): H 7.721 7.721 8.062 -0.341
RESID 61 (L): N 116.614 116.614 120.007 -3.393
RESID 61 (L): HA 4.023 4.023 4.317 -0.294
RESID 61 (L): C 175.845 175.845 179.382 -3.537
RESID 61 (L): CA 56.515 56.515 58.000 -1.485
RESID 61 (L): CB 41.218 41.218 41.264 -0.046
RESID 61 (L): H 7.429 7.429 8.216 -0.787
RESID 62 (D): N 116.147 116.147 120.184 -4.037
RESID 62 (D): HA 4.523 4.523 4.349 0.174
RESID 62 (D): C 177.790 177.790 179.099 -1.309
RESID 62 (D): CA 55.426 55.426 57.736 -2.310
RESID 62 (D): CB 41.880 41.880 40.915 0.965
RESID 62 (D): H 7.423 7.423 8.716 -1.293
RESID 63 (E): N 119.660 119.660 118.917 0.743
RESID 63 (E): HA 4.136 4.136 4.053 0.083
RESID 63 (E): CA 57.377 57.377 59.282 -1.905
RESID 63 (E): CB 29.989 29.989 29.324 0.665
RESID 63 (E): H 7.837 7.837 8.564 -0.727
RESID 64 (N): N 118.376 118.376 116.990 1.386
RESID 64 (N): HA 4.862 4.862 4.843 0.019
RESID 64 (N): C 176.216 176.216 176.898 -0.682
RESID 64 (N): CA 52.688 52.688 52.638 0.050
RESID 64 (N): CB 38.185 38.185 38.102 0.083
RESID 64 (N): H 8.012 8.012 7.851 0.161
RESID 65 (G): N 107.248 107.248 108.586 -1.338
RESID 65 (G): C 173.971 173.971 175.056 -1.085
RESID 65 (G): CA 47.136 47.136 45.601 1.535
RESID 65 (G): H 7.989 7.989 8.331 -0.342
RESID 66 (D): N 116.989 116.989 121.196 -4.207
RESID 66 (D): HA 4.788 4.788 4.534 0.254
RESID 66 (D): C 177.289 177.289 176.825 0.464
RESID 66 (D): CA 54.166 54.166 55.901 -1.735
RESID 66 (D): CB 40.987 40.987 40.924 0.063
RESID 66 (D): H 8.233 8.233 7.695 0.538
RESID 67 (G): N 108.642 108.642 106.624 2.018
RESID 67 (G): C 172.757 172.757 172.560 0.197
RESID 67 (G): CA 45.216 45.216 44.952 0.265
RESID 67 (G): H 8.274 8.274 7.381 0.893
RESID 68 (E): N 118.614 118.614 119.153 -0.539
RESID 68 (E): HA 4.955 4.955 4.382 0.573
RESID 68 (E): C 175.881 175.881 175.454 0.427
RESID 68 (E): CA 55.365 55.365 55.889 -0.524
RESID 68 (E): CB 33.488 33.488 31.200 2.288
RESID 68 (E): H 8.404 8.404 8.238 0.166
RESID 69 (V): N 117.572 117.572 121.281 -3.709
RESID 69 (V): HA 4.765 4.765 4.645 0.120
RESID 69 (V): C 174.820 174.820 174.335 0.485
RESID 69 (V): CA 59.951 59.951 59.810 0.140
RESID 69 (V): CB 34.352 34.352 34.360 -0.008
RESID 69 (V): H 9.167 9.167 9.155 0.012
RESID 70 (D): N 122.616 122.616 128.103 -5.487
RESID 70 (D): HA 5.214 5.214 5.097 0.117
RESID 70 (D): C 175.822 175.822 176.478 -0.656
RESID 70 (D): CA 51.376 51.376 52.801 -1.425
RESID 70 (D): CB 42.192 42.192 43.413 -1.221
RESID 70 (D): H 8.292 8.292 8.193 0.099
RESID 71 (F): N 119.243 119.243 119.536 -0.293
RESID 71 (F): HA 2.751 2.751 3.668 -0.917
RESID 71 (F): C 176.387 176.387 176.967 -0.580
RESID 71 (F): CA 62.965 62.965 61.670 1.295
RESID 71 (F): CB 39.141 39.141 39.174 -0.033
RESID 71 (F): H 8.889 8.889 8.584 0.305
RESID 72 (Q): N 116.655 116.655 117.554 -0.899
RESID 72 (Q): HA 3.708 3.708 3.715 -0.007
RESID 72 (Q): C 177.102 177.102 178.123 -1.021
RESID 72 (Q): CA 59.275 59.275 59.085 0.190
RESID 72 (Q): CB 28.167 28.167 28.512 -0.345
RESID 72 (Q): H 8.021 8.021 8.820 -0.799
RESID 73 (E): N 119.195 119.195 120.411 -1.216
RESID 73 (E): HA 4.493 4.493 3.942 0.551
RESID 73 (E): CA 55.179 55.179 59.340 -4.161
RESID 73 (E): CB 31.814 31.814 29.773 2.041
RESID 73 (E): H 8.066 8.066 9.351 -1.285
RESID 74 (Y): HA 4.086 4.086 4.152 -0.066
RESID 74 (Y): CA 60.497 60.497 60.716 -0.219
RESID 74 (Y): CB 37.826 37.826 38.700 -0.874
RESID 75 (V): N 120.072 120.072 116.116 3.956
RESID 75 (V): HA 2.983 2.983 2.943 0.040
RESID 75 (V): C 177.295 177.295 177.095 0.200
RESID 75 (V): CA 65.692 65.692 65.934 -0.242
RESID 75 (V): CB 30.618 30.618 30.922 -0.304
RESID 75 (V): H 8.291 8.291 8.246 0.045
RESID 76 (V): N 121.367 121.367 121.045 0.322
RESID 76 (V): HA 3.520 3.520 3.586 -0.066
RESID 76 (V): C 178.847 178.847 177.517 1.330
RESID 76 (V): CA 66.553 66.553 65.682 0.871
RESID 76 (V): CB 31.388 31.388 31.109 0.279
RESID 76 (V): H 7.571 7.571 7.544 0.027
RESID 77 (L): N 123.054 123.054 121.272 1.782
RESID 77 (L): HA 4.129 4.129 3.964 0.165
RESID 77 (L): C 179.065 179.065 178.168 0.897
RESID 77 (L): CA 58.492 58.492 58.257 0.235
RESID 77 (L): CB 41.296 41.296 41.488 -0.192
RESID 77 (L): H 7.360 7.360 7.593 -0.233
RESID 78 (V): N 119.163 119.163 116.965 2.198
RESID 78 (V): HA 3.273 3.273 3.584 -0.311
RESID 78 (V): C 180.217 180.217 177.875 2.342
RESID 78 (V): CA 67.270 67.270 65.160 2.110
RESID 78 (V): CB 31.181 31.181 29.905 1.276
RESID 78 (V): H 8.192 8.192 7.493 0.699
RESID 79 (A): N 125.884 125.884 124.325 1.559
RESID 79 (A): HA 3.797 3.797 3.728 0.069
RESID 79 (A): C 178.708 178.708 178.629 0.079
RESID 79 (A): CA 55.891 55.891 55.206 0.685
RESID 79 (A): CB 17.363 17.363 17.870 -0.507
RESID 79 (A): H 9.067 9.067 8.730 0.337
RESID 80 (A): N 121.108 121.108 121.808 -0.700
RESID 80 (A): HA 4.124 4.124 3.923 0.201
RESID 80 (A): C 182.175 182.175 179.598 2.577
RESID 80 (A): CA 55.423 55.423 55.188 0.235
RESID 80 (A): CB 17.669 17.669 18.037 -0.368
RESID 80 (A): H 7.776 7.776 8.609 -0.833
RESID 81 (L): N 118.519 118.519 118.370 0.149
RESID 81 (L): HA 4.118 4.118 3.931 0.187
RESID 81 (L): C 177.959 177.959 179.305 -1.346
RESID 81 (L): CA 57.489 57.489 57.917 -0.428
RESID 81 (L): CB 42.169 42.169 41.553 0.616
RESID 81 (L): H 8.097 8.097 7.663 0.434
RESID 82 (T): N 119.572 119.572 116.847 2.725
RESID 82 (T): HA 3.777 3.777 3.625 0.152
RESID 82 (T): C 176.911 176.911 176.707 0.204
RESID 82 (T): CA 68.058 68.058 67.206 0.852
RESID 82 (T): CB 67.402 67.402 68.671 -1.268
RESID 82 (T): H 8.537 8.537 8.204 0.333
RESID 83 (V): N 123.805 123.805 121.476 2.329
RESID 83 (V): HA 3.730 3.730 3.589 0.141
RESID 83 (V): C 177.787 177.787 177.154 0.633
RESID 83 (V): CA 67.394 67.394 66.005 1.389
RESID 83 (V): CB 31.691 31.691 31.498 0.193
RESID 83 (V): H 8.283 8.283 8.696 -0.413
RESID 84 (A): N 121.134 121.134 123.010 -1.876
RESID 84 (A): HA 4.236 4.236 3.905 0.331
RESID 84 (A): C 180.511 180.511 179.861 0.650
RESID 84 (A): CA 55.175 55.175 55.371 -0.196
RESID 84 (A): CB 17.427 17.427 18.296 -0.869
RESID 84 (A): H 7.466 7.466 8.323 -0.857
RESID 85 (M): N 121.755 121.755 117.251 4.504
RESID 85 (M): HA 3.796 3.796 4.457 -0.661
RESID 85 (M): CA 59.656 59.656 59.280 0.376
RESID 85 (M): CB 33.653 33.653 32.943 0.710
RESID 85 (M): H 8.549 8.549 8.575 -0.026
RESID 86 (N): N 119.410 119.410 118.741 0.669
RESID 86 (N): HA 4.152 4.152 2.768 1.384
RESID 86 (N): C 176.834 176.834 177.740 -0.906
RESID 86 (N): CA 58.062 58.062 56.110 1.952
RESID 86 (N): CB 39.930 39.930 37.917 2.013
RESID 86 (N): H 8.615 8.615 8.858 -0.243
RESID 87 (N): N 117.077 117.077 120.037 -2.960
RESID 87 (N): HA 4.446 4.446 4.354 0.092
RESID 87 (N): C 176.906 176.906 177.216 -0.310
RESID 87 (N): CA 55.602 55.602 56.591 -0.989
RESID 87 (N): CB 37.576 37.576 38.280 -0.704
RESID 87 (N): H 8.286 8.286 8.741 -0.455
RESID 88 (F): N 119.698 119.698 118.591 1.107
RESID 88 (F): HA 4.478 4.478 4.424 0.054
RESID 88 (F): C 177.057 177.057 178.283 -1.226
RESID 88 (F): CA 59.546 59.546 61.169 -1.623
RESID 88 (F): CB 39.611 39.611 38.704 0.907
RESID 88 (F): H 7.909 7.909 7.829 0.080
RESID 89 (F): N 116.219 116.219 120.504 -4.285
RESID 89 (F): HA 4.210 4.210 4.355 -0.145
RESID 89 (F): C 177.637 177.637 178.086 -0.449
RESID 89 (F): CA 58.752 58.752 59.575 -0.823
RESID 89 (F): CB 39.781 39.781 37.325 2.456
RESID 89 (F): H 8.049 8.049 8.994 -0.945
RESID 90 (W): N 117.712 117.712 118.819 -1.107
RESID 90 (W): HA 4.528 4.528 4.478 0.050
RESID 90 (W): C 176.741 176.741 178.678 -1.937
RESID 90 (W): CA 58.109 58.109 60.428 -2.319
RESID 90 (W): CB 29.720 29.720 28.712 1.008
RESID 90 (W): H 8.257 8.257 8.180 0.077
RESID 91 (E): N 120.493 120.493 118.198 2.295
RESID 91 (E): HA 4.428 4.428 4.190 0.238
RESID 91 (E): C 176.393 176.393 176.996 -0.603
RESID 91 (E): CA 57.193 57.193 58.344 -1.151
RESID 91 (E): CB 29.850 29.850 30.120 -0.270
RESID 91 (E): H 7.988 7.988 8.000 -0.012
RESID 92 (N): N 119.006 119.006 118.680 0.326
RESID 92 (N): HA 4.787 4.787 4.838 -0.051
RESID 92 (N): C 174.284 174.284 173.590 0.694
RESID 92 (N): CA 53.198 53.198 53.470 -0.272
RESID 92 (N): CB 39.233 39.233 38.284 0.949
RESID 92 (N): H 8.203 8.203 8.698 -0.495
N HA C CA CB H
RESID 3 (E): 4.168 0.044 0.415 1.139 0.747 0.525
RESID 4 (L): -1.089 -0.105 -0.682 0.140 1.067 0.798
RESID 5 (E): 0.128 -0.223 -0.612 0.164 0.441 -0.252
RESID 6 (T): -2.951 -0.013 -0.035 -0.212 -0.012 0.581
RESID 7 (A): 0.540 0.096 -0.154 0.509 -0.111 -0.809
RESID 8 (M): 0.472 -0.577 -1.023 3.377 3.534 -0.363
RESID 9 (E): -3.300 -0.042 0.265 0.260 0.038 -0.344
RESID 10 (T): -0.676 0.034 -0.918 -0.193 -0.561 -0.354
RESID 11 (L): -2.406 -0.330 -0.267 0.690 0.151 -0.117
RESID 12 (I): -0.748 0.480 -0.599 1.490 2.937 -0.975
RESID 13 (N): 1.714 -0.005 0.578 -0.323 -0.020 0.223
RESID 14 (V): -0.061 0.146 -0.137 -0.366 -0.099 0.619
RESID 15 (F): -3.530 -0.417 0.182 0.480 -0.146 -1.936
RESID 16 (H): -5.381 -0.060 -0.511 0.303 -1.511 -1.401
RESID 17 (A): 1.054 0.307 ----- -0.847 -0.080 -0.483
RESID 18 (H): -3.083 0.123 ----- -2.109 1.621 -0.929
RESID 19 (S): ----- -0.288 ----- -2.262 -0.189 -----
RESID 20 (G): -1.424 ----- ----- -0.249 ----- 0.059
RESID 21 (K): ----- -0.038 ----- -0.664 -0.389 -----
RESID 22 (E): ----- -0.060 ----- 0.558 0.193 -----
RESID 23 (G): 4.292 ----- ----- 1.945 ----- 0.531
RESID 24 (D): 2.301 0.056 ----- -1.891 0.496 -0.555
RESID 25 (K): ----- 0.187 ----- 0.391 1.030 -----
RESID 26 (Y): 0.256 0.158 ----- -1.128 0.872 0.885
RESID 27 (K): ----- 0.420 0.368 0.198 -0.131 -----
RESID 28 (L): -1.741 0.185 4.391 -0.262 0.901 0.204
RESID 29 (S): -1.647 0.193 0.378 0.458 -0.713 0.466
RESID 30 (K): 1.428 -0.293 0.074 3.222 0.648 -0.114
RESID 31 (K): -0.376 -0.042 1.084 -0.401 0.360 0.348
RESID 32 (E): 1.720 -0.326 ----- 1.848 -1.889 -0.145
RESID 33 (L): -0.589 0.136 -0.998 -1.021 -1.050 0.150
RESID 34 (K): 2.641 -0.353 -1.183 1.413 0.181 1.145
RESID 35 (E): -2.082 -0.054 -0.364 -0.013 -0.094 -0.191
RESID 36 (L): 3.419 -0.129 -0.307 0.013 1.095 -0.267
RESID 37 (L): -2.242 -0.337 ----- -0.111 0.123 0.097
RESID 38 (Q): -1.794 -0.293 -0.274 0.108 0.159 0.116
RESID 39 (T): -4.582 0.179 -0.151 -1.569 0.512 -0.358
RESID 40 (E): -0.803 0.033 -0.353 0.562 1.109 -0.159
RESID 41 (L): -3.882 0.422 0.193 -0.998 1.530 0.238
RESID 42 (S): -2.796 -0.379 -0.312 -0.324 -0.394 -0.557
RESID 43 (G): -0.163 ----- 0.769 0.210 ----- -0.071
RESID 44 (F): 2.947 -0.462 -1.512 -0.345 0.431 0.408
RESID 45 (L): -3.881 -0.591 0.838 -0.693 -0.943 -0.375
RESID 46 (D): -2.276 -0.002 -0.781 -0.577 0.208 -0.605
RESID 47 (A): -1.912 0.031 -0.623 -1.281 0.330 -0.656
RESID 48 (Q): -0.143 -0.022 -2.838 -2.115 0.918 -1.416
RESID 49 (K): -0.816 -0.153 -1.100 -0.975 -0.374 -0.237
RESID 50 (D): -0.711 -0.292 0.996 0.714 -0.655 0.215
RESID 51 (V): 1.643 -0.246 1.523 0.996 -2.400 0.431
RESID 52 (D): 1.708 -0.101 ----- 0.982 -0.246 -0.254
RESID 53 (A): -4.036 -0.048 0.157 -0.027 1.115 0.120
RESID 54 (V): -2.763 -0.077 0.000 -1.219 0.411 -0.991
RESID 55 (D): 1.902 -0.071 0.156 0.136 1.141 0.178
RESID 56 (K): -3.713 -0.212 0.068 0.877 0.287 0.917
RESID 57 (V): -2.688 0.021 -0.607 -0.514 0.880 -1.651
RESID 58 (M): -3.702 0.293 1.988 -2.920 -0.001 -1.184
RESID 59 (K): -0.599 0.130 ----- -0.095 0.616 0.120
RESID 60 (E): 0.344 -0.031 ----- -0.385 0.528 -0.341
RESID 61 (L): -3.393 -0.294 -3.537 -1.485 -0.046 -0.787
RESID 62 (D): -4.037 0.174 -1.309 -2.310 0.965 -1.293
RESID 63 (E): 0.743 0.083 ----- -1.905 0.665 -0.727
RESID 64 (N): 1.386 0.019 -0.682 0.050 0.083 0.161
RESID 65 (G): -1.338 ----- -1.085 1.535 ----- -0.342
RESID 66 (D): -4.207 0.254 0.464 -1.735 0.063 0.538
RESID 67 (G): 2.018 ----- 0.197 0.265 ----- 0.893
RESID 68 (E): -0.539 0.573 0.427 -0.524 2.288 0.166
RESID 69 (V): -3.709 0.120 0.485 0.140 -0.008 0.012
RESID 70 (D): -5.487 0.117 -0.656 -1.425 -1.221 0.099
RESID 71 (F): -0.293 -0.917 -0.580 1.295 -0.033 0.305
RESID 72 (Q): -0.899 -0.007 -1.021 0.190 -0.345 -0.799
RESID 73 (E): -1.216 0.551 ----- -4.161 2.041 -1.285
RESID 74 (Y): ----- -0.066 ----- -0.219 -0.874 -----
RESID 75 (V): 3.956 0.040 0.200 -0.242 -0.304 0.045
RESID 76 (V): 0.322 -0.066 1.330 0.871 0.279 0.027
RESID 77 (L): 1.782 0.165 0.897 0.235 -0.192 -0.233
RESID 78 (V): 2.198 -0.311 2.342 2.110 1.276 0.699
RESID 79 (A): 1.559 0.069 0.079 0.685 -0.507 0.337
RESID 80 (A): -0.700 0.201 2.577 0.235 -0.368 -0.833
RESID 81 (L): 0.149 0.187 -1.346 -0.428 0.616 0.434
RESID 82 (T): 2.725 0.152 0.204 0.852 -1.268 0.333
RESID 83 (V): 2.329 0.141 0.633 1.389 0.193 -0.413
RESID 84 (A): -1.876 0.331 0.650 -0.196 -0.869 -0.857
RESID 85 (M): 4.504 -0.661 ----- 0.376 0.710 -0.026
RESID 86 (N): 0.669 1.384 -0.906 1.952 2.013 -0.243
RESID 87 (N): -2.960 0.092 -0.310 -0.989 -0.704 -0.455
RESID 88 (F): 1.107 0.054 -1.226 -1.623 0.907 0.080
RESID 89 (F): -4.285 -0.145 -0.449 -0.823 2.456 -0.945
RESID 90 (W): -1.107 0.050 -1.937 -2.319 1.008 0.077
RESID 91 (E): 2.295 0.238 -0.603 -1.151 -0.270 -0.012
RESID 92 (N): 0.326 -0.051 0.694 -0.272 0.949 -0.495
DATA CS_STAT_INFO N RMS: 2.461 ppm Count: 85 Average Difference: 0.581 +/- 2.406 ppm
DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 96 Average Difference: -0.004 +/- 0.294 ppm
DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 72 Average Difference: 0.091 +/- 1.137 ppm
DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 91 Average Difference: 0.136 +/- 1.244 ppm
DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 86 Average Difference: -0.283 +/- 0.972 ppm
DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 85 Average Difference: 0.156 +/- 0.629 ppm
############################################################################
For conformer 19:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 116.531 0.723
RESID 2 (S): HA 4.737 4.737 4.620 0.117
RESID 2 (S): C 175.320 175.320 175.513 -0.193
RESID 2 (S): CA 57.476 57.476 57.310 0.166
RESID 2 (S): CB 64.594 64.594 64.731 -0.137
RESID 2 (S): H 8.686 8.686 8.273 0.413
RESID 3 (E): N 124.640 124.640 121.486 3.154
RESID 3 (E): HA 4.108 4.108 4.051 0.057
RESID 3 (E): C 178.972 178.972 178.698 0.274
RESID 3 (E): CA 60.375 60.375 59.595 0.780
RESID 3 (E): CB 29.744 29.744 29.099 0.644
RESID 3 (E): H 9.242 9.242 8.730 0.512
RESID 4 (L): N 119.682 119.682 119.660 0.022
RESID 4 (L): HA 3.952 3.952 3.977 -0.025
RESID 4 (L): C 178.027 178.027 179.116 -1.089
RESID 4 (L): CA 58.179 58.179 58.004 0.175
RESID 4 (L): CB 42.308 42.308 41.074 1.234
RESID 4 (L): H 8.952 8.952 8.217 0.735
RESID 5 (E): N 118.542 118.542 119.380 -0.838
RESID 5 (E): HA 3.792 3.792 4.007 -0.215
RESID 5 (E): C 178.389 178.389 179.089 -0.700
RESID 5 (E): CA 60.051 60.051 59.975 0.076
RESID 5 (E): CB 29.983 29.983 29.443 0.540
RESID 5 (E): H 7.968 7.968 8.656 -0.688
RESID 6 (T): N 114.278 114.278 117.363 -3.085
RESID 6 (T): HA 4.015 4.015 4.040 -0.025
RESID 6 (T): C 176.990 176.990 177.001 -0.011
RESID 6 (T): CA 66.450 66.450 66.689 -0.239
RESID 6 (T): CB 68.637 68.637 68.675 -0.038
RESID 6 (T): H 8.177 8.177 7.539 0.638
RESID 7 (A): N 126.659 126.659 126.013 0.646
RESID 7 (A): HA 4.163 4.163 4.137 0.026
RESID 7 (A): C 179.338 179.338 179.573 -0.235
RESID 7 (A): CA 55.815 55.815 55.207 0.608
RESID 7 (A): CB 18.184 18.184 18.204 -0.020
RESID 7 (A): H 8.166 8.166 8.976 -0.810
RESID 8 (M): N 117.727 117.727 118.004 -0.277
RESID 8 (M): HA 3.731 3.731 4.191 -0.460
RESID 8 (M): C 178.071 178.071 178.938 -0.867
RESID 8 (M): CA 60.447 60.447 59.258 1.189
RESID 8 (M): CB 34.928 34.928 32.289 2.639
RESID 8 (M): H 8.090 8.090 8.925 -0.835
RESID 9 (E): N 117.303 117.303 120.199 -2.896
RESID 9 (E): HA 3.907 3.907 3.973 -0.066
RESID 9 (E): C 179.261 179.261 178.896 0.365
RESID 9 (E): CA 60.030 60.030 59.791 0.238
RESID 9 (E): CB 29.499 29.499 29.534 -0.035
RESID 9 (E): H 8.603 8.603 9.041 -0.438
RESID 10 (T): N 117.583 117.583 118.346 -0.763
RESID 10 (T): HA 4.088 4.088 4.059 0.029
RESID 10 (T): C 175.758 175.758 176.716 -0.958
RESID 10 (T): CA 67.439 67.439 67.632 -0.193
RESID 10 (T): CB 68.014 68.014 68.608 -0.593
RESID 10 (T): H 8.483 8.483 8.746 -0.263
RESID 11 (L): N 119.623 119.623 121.973 -2.350
RESID 11 (L): HA 3.970 3.970 4.318 -0.348
RESID 11 (L): C 178.935 178.935 179.318 -0.383
RESID 11 (L): CA 59.175 59.175 58.394 0.781
RESID 11 (L): CB 41.861 41.861 41.794 0.067
RESID 11 (L): H 8.013 8.013 8.369 -0.356
RESID 12 (I): N 119.751 119.751 120.384 -0.633
RESID 12 (I): HA 3.993 3.993 3.449 0.544
RESID 12 (I): C 177.717 177.717 178.214 -0.497
RESID 12 (I): CA 65.748 65.748 64.134 1.614
RESID 12 (I): CB 39.266 39.266 36.330 2.936
RESID 12 (I): H 7.708 7.708 8.713 -1.005
RESID 13 (N): N 121.260 121.260 119.554 1.706
RESID 13 (N): HA 4.567 4.567 4.588 -0.021
RESID 13 (N): C 178.941 178.941 178.237 0.704
RESID 13 (N): CA 56.339 56.339 57.432 -1.093
RESID 13 (N): CB 38.094 38.094 38.529 -0.435
RESID 13 (N): H 9.125 9.125 8.991 0.134
RESID 14 (V): N 120.868 120.868 120.669 0.199
RESID 14 (V): HA 3.867 3.867 3.716 0.151
RESID 14 (V): C 177.827 177.827 177.882 -0.055
RESID 14 (V): CA 66.715 66.715 67.150 -0.435
RESID 14 (V): CB 31.902 31.902 32.030 -0.128
RESID 14 (V): H 8.965 8.965 7.955 1.010
RESID 15 (F): N 117.672 117.672 121.172 -3.500
RESID 15 (F): HA 3.446 3.446 3.933 -0.487
RESID 15 (F): C 177.713 177.713 177.463 0.250
RESID 15 (F): CA 62.441 62.441 61.952 0.489
RESID 15 (F): CB 39.181 39.181 39.114 0.067
RESID 15 (F): H 6.968 6.968 8.343 -1.375
RESID 16 (H): N 115.122 115.122 120.925 -5.803
RESID 16 (H): HA 4.369 4.369 4.179 0.190
RESID 16 (H): C 176.987 176.987 177.624 -0.637
RESID 16 (H): CA 58.413 58.413 59.166 -0.753
RESID 16 (H): CB 28.260 28.260 29.583 -1.323
RESID 16 (H): H 8.020 8.020 9.350 -1.330
RESID 17 (A): N 122.533 122.533 121.182 1.351
RESID 17 (A): HA 4.117 4.117 3.917 0.200
RESID 17 (A): CA 54.064 54.064 55.023 -0.959
RESID 17 (A): CB 17.908 17.908 18.093 -0.185
RESID 17 (A): H 8.282 8.282 8.660 -0.378
RESID 18 (H): N 113.127 113.127 116.726 -3.599
RESID 18 (H): HA 4.408 4.408 4.300 0.108
RESID 18 (H): CA 57.248 57.248 59.251 -2.003
RESID 18 (H): CB 31.262 31.262 29.657 1.605
RESID 18 (H): H 7.124 7.124 8.267 -1.143
RESID 19 (S): HA 3.963 3.963 4.229 -0.266
RESID 19 (S): CA 59.969 59.969 61.762 -1.793
RESID 19 (S): CB 62.416 62.416 62.648 -0.232
RESID 20 (G): N 107.243 107.243 108.289 -1.046
RESID 20 (G): CA 46.114 46.114 46.270 -0.156
RESID 20 (G): H 7.915 7.915 7.821 0.094
RESID 21 (K): HA 3.957 3.957 4.117 -0.160
RESID 21 (K): CA 58.045 58.045 58.254 -0.209
RESID 21 (K): CB 31.937 31.937 32.138 -0.201
RESID 22 (E): HA 4.042 4.042 4.520 -0.478
RESID 22 (E): CA 58.755 58.755 55.649 3.106
RESID 22 (E): CB 30.184 30.184 31.707 -1.523
RESID 23 (G): N 111.113 111.113 109.309 1.804
RESID 23 (G): CA 46.790 46.790 45.156 1.634
RESID 23 (G): H 8.435 8.435 7.657 0.778
RESID 24 (D): N 123.994 123.994 117.054 6.940
RESID 24 (D): HA 4.496 4.496 4.720 -0.224
RESID 24 (D): CA 54.286 54.286 53.104 1.182
RESID 24 (D): CB 42.002 42.002 42.316 -0.314
RESID 24 (D): H 8.501 8.501 7.649 0.852
RESID 25 (K): HA 4.442 4.442 3.965 0.477
RESID 25 (K): CA 56.523 56.523 58.039 -1.516
RESID 25 (K): CB 33.271 33.271 32.452 0.819
RESID 26 (Y): N 119.967 119.967 115.045 4.922
RESID 26 (Y): HA 4.792 4.792 4.781 0.011
RESID 26 (Y): CA 57.019 57.019 55.799 1.220
RESID 26 (Y): CB 38.431 38.431 38.832 -0.401
RESID 26 (Y): H 8.712 8.712 7.165 1.547
RESID 27 (K): HA 5.299 5.299 4.954 0.345
RESID 27 (K): C 174.308 174.308 173.923 0.385
RESID 27 (K): CA 54.365 54.365 55.260 -0.895
RESID 27 (K): CB 37.394 37.394 37.463 -0.069
RESID 28 (L): N 121.194 121.194 122.368 -1.174
RESID 28 (L): HA 4.720 4.720 4.683 0.037
RESID 28 (L): C 178.895 178.895 174.610 4.285
RESID 28 (L): CA 52.968 52.968 53.098 -0.130
RESID 28 (L): CB 46.211 46.211 45.492 0.719
RESID 28 (L): H 8.632 8.632 9.299 -0.667
RESID 29 (S): N 119.705 119.705 121.150 -1.445
RESID 29 (S): HA 4.987 4.987 4.552 0.435
RESID 29 (S): C 175.742 175.742 175.145 0.597
RESID 29 (S): CA 57.873 57.873 58.151 -0.278
RESID 29 (S): CB 64.531 64.531 64.367 0.164
RESID 29 (S): H 8.901 8.901 8.802 0.099
RESID 30 (K): N 124.208 124.208 122.542 1.666
RESID 30 (K): HA 3.814 3.814 4.245 -0.431
RESID 30 (K): C 178.469 178.469 178.335 0.134
RESID 30 (K): CA 61.433 61.433 58.016 3.417
RESID 30 (K): CB 32.269 32.269 31.692 0.577
RESID 30 (K): H 8.836 8.836 9.027 -0.191
RESID 31 (K): N 119.570 119.570 119.614 -0.044
RESID 31 (K): HA 4.046 4.046 4.028 0.018
RESID 31 (K): C 179.409 179.409 178.443 0.966
RESID 31 (K): CA 59.223 59.223 60.229 -1.006
RESID 31 (K): CB 32.386 32.386 32.137 0.249
RESID 31 (K): H 8.597 8.597 8.401 0.196
RESID 32 (E): N 119.551 119.551 119.314 0.237
RESID 32 (E): HA 4.046 4.046 4.137 -0.091
RESID 32 (E): CA 58.998 58.998 58.562 0.436
RESID 32 (E): CB 28.470 28.470 29.627 -1.157
RESID 32 (E): H 7.442 7.442 7.551 -0.109
RESID 33 (L): N 121.725 121.725 121.266 0.459
RESID 33 (L): HA 4.068 4.068 4.002 0.066
RESID 33 (L): C 177.279 177.279 178.683 -1.404
RESID 33 (L): CA 57.396 57.396 58.276 -0.880
RESID 33 (L): CB 40.585 40.585 41.633 -1.048
RESID 33 (L): H 8.579 8.579 8.567 0.012
RESID 34 (K): N 120.543 120.543 118.347 2.196
RESID 34 (K): HA 3.636 3.636 3.962 -0.326
RESID 34 (K): C 177.868 177.868 179.108 -1.240
RESID 34 (K): CA 60.704 60.704 60.008 0.696
RESID 34 (K): CB 31.870 31.870 32.188 -0.318
RESID 34 (K): H 8.618 8.618 7.869 0.749
RESID 35 (E): N 117.340 117.340 119.278 -1.938
RESID 35 (E): HA 4.007 4.007 4.146 -0.139
RESID 35 (E): C 179.008 179.008 179.199 -0.191
RESID 35 (E): CA 59.366 59.366 58.690 0.676
RESID 35 (E): CB 29.195 29.195 29.537 -0.342
RESID 35 (E): H 7.713 7.713 7.438 0.275
RESID 36 (L): N 122.745 122.745 122.351 0.394
RESID 36 (L): HA 4.013 4.013 4.139 -0.126
RESID 36 (L): C 178.646 178.646 178.456 0.190
RESID 36 (L): CA 58.376 58.376 58.520 -0.144
RESID 36 (L): CB 41.888 41.888 41.201 0.687
RESID 36 (L): H 8.150 8.150 8.828 -0.678
RESID 37 (L): N 118.881 118.881 120.130 -1.249
RESID 37 (L): HA 3.748 3.748 4.056 -0.308
RESID 37 (L): CA 58.361 58.361 58.659 -0.298
RESID 37 (L): CB 41.413 41.413 41.225 0.188
RESID 37 (L): H 8.495 8.495 8.493 0.002
RESID 38 (Q): N 115.311 115.311 117.389 -2.078
RESID 38 (Q): HA 3.789 3.789 4.054 -0.265
RESID 38 (Q): C 177.826 177.826 178.238 -0.412
RESID 38 (Q): CA 58.860 58.860 58.727 0.133
RESID 38 (Q): CB 28.321 28.321 28.163 0.157
RESID 38 (Q): H 8.348 8.348 7.722 0.626
RESID 39 (T): N 112.151 112.151 117.242 -5.091
RESID 39 (T): HA 4.186 4.186 3.971 0.215
RESID 39 (T): C 177.166 177.166 177.360 -0.194
RESID 39 (T): CA 65.284 65.284 66.907 -1.623
RESID 39 (T): CB 69.179 69.179 68.766 0.413
RESID 39 (T): H 7.872 7.872 8.239 -0.367
RESID 40 (E): N 119.602 119.602 121.292 -1.690
RESID 40 (E): HA 4.366 4.366 4.273 0.093
RESID 40 (E): C 178.228 178.228 178.464 -0.236
RESID 40 (E): CA 58.623 58.623 58.534 0.089
RESID 40 (E): CB 30.934 30.934 29.899 1.035
RESID 40 (E): H 8.713 8.713 8.858 -0.145
RESID 41 (L): N 118.018 118.018 120.889 -2.871
RESID 41 (L): HA 5.132 5.132 4.668 0.464
RESID 41 (L): C 176.993 176.993 177.034 -0.041
RESID 41 (L): CA 52.819 52.819 53.559 -0.740
RESID 41 (L): CB 41.962 41.962 40.993 0.969
RESID 41 (L): H 8.243 8.243 8.125 0.118
RESID 42 (S): N 114.483 114.483 117.119 -2.636
RESID 42 (S): HA 3.950 3.950 4.298 -0.348
RESID 42 (S): C 176.651 176.651 176.805 -0.154
RESID 42 (S): CA 62.225 62.225 62.191 0.034
RESID 42 (S): CB 62.675 62.675 62.876 -0.201
RESID 42 (S): H 7.019 7.019 7.542 -0.523
RESID 43 (G): N 109.381 109.381 109.452 -0.071
RESID 43 (G): C 176.476 176.476 175.676 0.800
RESID 43 (G): CA 47.019 47.019 46.781 0.238
RESID 43 (G): H 8.666 8.666 8.547 0.119
RESID 44 (F): N 124.390 124.390 121.178 3.212
RESID 44 (F): HA 4.327 4.327 4.717 -0.390
RESID 44 (F): C 176.516 176.516 178.089 -1.573
RESID 44 (F): CA 60.094 60.094 59.376 0.718
RESID 44 (F): CB 39.224 39.224 38.749 0.474
RESID 44 (F): H 8.226 8.226 7.687 0.539
RESID 45 (L): N 117.156 117.156 121.302 -4.146
RESID 45 (L): HA 3.418 3.418 3.963 -0.545
RESID 45 (L): C 179.673 179.673 178.133 1.540
RESID 45 (L): CA 57.522 57.522 58.008 -0.486
RESID 45 (L): CB 40.614 40.614 41.707 -1.093
RESID 45 (L): H 8.627 8.627 9.060 -0.433
RESID 46 (D): N 117.663 117.663 118.780 -1.117
RESID 46 (D): HA 4.345 4.345 4.272 0.073
RESID 46 (D): C 177.844 177.844 178.313 -0.469
RESID 46 (D): CA 56.784 56.784 57.638 -0.854
RESID 46 (D): CB 41.130 41.130 40.776 0.354
RESID 46 (D): H 7.933 7.933 8.382 -0.449
RESID 47 (A): N 119.795 119.795 120.390 -0.595
RESID 47 (A): HA 4.203 4.203 4.172 0.031
RESID 47 (A): C 179.300 179.300 180.378 -1.078
RESID 47 (A): CA 53.362 53.362 54.700 -1.337
RESID 47 (A): CB 19.011 19.011 18.668 0.343
RESID 47 (A): H 7.380 7.380 7.402 -0.022
RESID 48 (Q): N 115.955 115.955 117.214 -1.259
RESID 48 (Q): HA 4.270 4.270 4.212 0.058
RESID 48 (Q): C 175.355 175.355 178.645 -3.290
RESID 48 (Q): CA 54.026 54.026 57.065 -3.039
RESID 48 (Q): CB 28.560 28.560 27.959 0.601
RESID 48 (Q): H 7.369 7.369 8.239 -0.870
RESID 49 (K): N 119.402 119.402 119.561 -0.159
RESID 49 (K): HA 4.016 4.016 4.080 -0.064
RESID 49 (K): C 176.255 176.255 177.515 -1.260
RESID 49 (K): CA 58.184 58.184 59.467 -1.283
RESID 49 (K): CB 32.103 32.103 32.204 -0.101
RESID 49 (K): H 7.152 7.152 7.873 -0.721
RESID 50 (D): N 117.172 117.172 117.184 -0.012
RESID 50 (D): HA 4.595 4.595 4.747 -0.152
RESID 50 (D): C 175.916 175.916 175.422 0.494
RESID 50 (D): CA 54.217 54.217 53.367 0.850
RESID 50 (D): CB 40.309 40.309 41.282 -0.973
RESID 50 (D): H 8.338 8.338 7.791 0.547
RESID 51 (V): N 121.648 121.648 120.096 1.552
RESID 51 (V): HA 3.997 3.997 4.237 -0.240
RESID 51 (V): C 177.128 177.128 176.201 0.927
RESID 51 (V): CA 62.404 62.404 60.574 1.830
RESID 51 (V): CB 31.921 31.921 34.363 -2.442
RESID 51 (V): H 7.604 7.604 7.687 -0.083
RESID 52 (D): N 129.202 129.202 129.334 -0.132
RESID 52 (D): HA 4.273 4.273 4.219 0.054
RESID 52 (D): CA 58.183 58.183 57.175 1.008
RESID 52 (D): CB 40.935 40.935 40.991 -0.056
RESID 52 (D): H 8.702 8.702 9.126 -0.424
RESID 53 (A): N 118.401 118.401 121.122 -2.721
RESID 53 (A): HA 4.012 4.012 4.003 0.010
RESID 53 (A): C 179.448 179.448 178.992 0.456
RESID 53 (A): CA 55.053 55.053 54.730 0.323
RESID 53 (A): CB 19.364 19.364 18.207 1.157
RESID 53 (A): H 8.478 8.478 8.191 0.287
RESID 54 (V): N 115.050 115.050 118.037 -2.987
RESID 54 (V): HA 3.542 3.542 3.571 -0.029
RESID 54 (V): C 177.000 177.000 177.080 -0.080
RESID 54 (V): CA 65.220 65.220 66.580 -1.360
RESID 54 (V): CB 32.059 32.059 31.826 0.233
RESID 54 (V): H 6.988 6.988 7.812 -0.824
RESID 55 (D): N 120.834 120.834 119.812 1.022
RESID 55 (D): HA 4.278 4.278 4.357 -0.079
RESID 55 (D): C 178.307 178.307 178.344 -0.037
RESID 55 (D): CA 57.623 57.623 57.321 0.302
RESID 55 (D): CB 41.777 41.777 40.620 1.157
RESID 55 (D): H 8.157 8.157 7.819 0.338
RESID 56 (K): N 115.672 115.672 119.641 -3.969
RESID 56 (K): HA 3.888 3.888 4.035 -0.147
RESID 56 (K): C 179.372 179.372 179.317 0.055
RESID 56 (K): CA 59.608 59.608 59.404 0.205
RESID 56 (K): CB 32.378 32.378 32.651 -0.273
RESID 56 (K): H 8.348 8.348 7.539 0.809
RESID 57 (V): N 118.238 118.238 120.617 -2.379
RESID 57 (V): HA 3.729 3.729 3.727 0.002
RESID 57 (V): C 177.541 177.541 178.055 -0.514
RESID 57 (V): CA 65.702 65.702 66.655 -0.953
RESID 57 (V): CB 31.918 31.918 31.662 0.256
RESID 57 (V): H 7.003 7.003 8.776 -1.773
RESID 58 (M): N 115.998 115.998 119.032 -3.034
RESID 58 (M): HA 4.313 4.313 4.027 0.286
RESID 58 (M): C 179.857 179.857 177.961 1.896
RESID 58 (M): CA 56.717 56.717 59.216 -2.499
RESID 58 (M): CB 32.366 32.366 32.372 -0.006
RESID 58 (M): H 7.836 7.836 8.256 -0.420
RESID 59 (K): N 119.682 119.682 120.436 -0.754
RESID 59 (K): HA 4.088 4.088 3.972 0.116
RESID 59 (K): CA 59.442 59.442 59.447 -0.005
RESID 59 (K): CB 32.504 32.504 31.706 0.798
RESID 59 (K): H 8.619 8.619 8.540 0.079
RESID 60 (E): N 119.917 119.917 119.881 0.036
RESID 60 (E): HA 3.936 3.936 4.003 -0.067
RESID 60 (E): CA 59.240 59.240 59.510 -0.270
RESID 60 (E): CB 30.089 30.089 29.513 0.576
RESID 60 (E): H 7.721 7.721 8.033 -0.312
RESID 61 (L): N 116.614 116.614 119.979 -3.365
RESID 61 (L): HA 4.023 4.023 4.106 -0.083
RESID 61 (L): C 175.845 175.845 179.318 -3.473
RESID 61 (L): CA 56.515 56.515 58.082 -1.567
RESID 61 (L): CB 41.218 41.218 41.020 0.197
RESID 61 (L): H 7.429 7.429 7.507 -0.078
RESID 62 (D): N 116.147 116.147 120.568 -4.421
RESID 62 (D): HA 4.523 4.523 4.343 0.180
RESID 62 (D): C 177.790 177.790 178.590 -0.800
RESID 62 (D): CA 55.426 55.426 57.553 -2.127
RESID 62 (D): CB 41.880 41.880 40.820 1.060
RESID 62 (D): H 7.423 7.423 8.766 -1.343
RESID 63 (E): N 119.660 119.660 118.196 1.464
RESID 63 (E): HA 4.136 4.136 4.047 0.089
RESID 63 (E): CA 57.377 57.377 58.988 -1.611
RESID 63 (E): CB 29.989 29.989 29.775 0.214
RESID 63 (E): H 7.837 7.837 8.581 -0.744
RESID 64 (N): N 118.376 118.376 118.873 -0.497
RESID 64 (N): HA 4.862 4.862 4.720 0.142
RESID 64 (N): C 176.216 176.216 175.944 0.272
RESID 64 (N): CA 52.688 52.688 52.424 0.264
RESID 64 (N): CB 38.185 38.185 37.253 0.932
RESID 64 (N): H 8.012 8.012 8.263 -0.251
RESID 65 (G): N 107.248 107.248 107.793 -0.545
RESID 65 (G): C 173.971 173.971 175.325 -1.354
RESID 65 (G): CA 47.136 47.136 44.867 2.269
RESID 65 (G): H 7.989 7.989 8.232 -0.243
RESID 66 (D): N 116.989 116.989 121.534 -4.545
RESID 66 (D): HA 4.788 4.788 4.524 0.264
RESID 66 (D): C 177.289 177.289 176.736 0.553
RESID 66 (D): CA 54.166 54.166 55.979 -1.813
RESID 66 (D): CB 40.987 40.987 41.034 -0.047
RESID 66 (D): H 8.233 8.233 7.699 0.534
RESID 67 (G): N 108.642 108.642 106.842 1.800
RESID 67 (G): C 172.757 172.757 172.658 0.099
RESID 67 (G): CA 45.216 45.216 44.962 0.254
RESID 67 (G): H 8.274 8.274 7.899 0.375
RESID 68 (E): N 118.614 118.614 118.601 0.013
RESID 68 (E): HA 4.955 4.955 4.431 0.524
RESID 68 (E): C 175.881 175.881 175.516 0.365
RESID 68 (E): CA 55.365 55.365 56.066 -0.701
RESID 68 (E): CB 33.488 33.488 31.144 2.344
RESID 68 (E): H 8.404 8.404 8.267 0.137
RESID 69 (V): N 117.572 117.572 121.781 -4.209
RESID 69 (V): HA 4.765 4.765 4.504 0.261
RESID 69 (V): C 174.820 174.820 174.035 0.785
RESID 69 (V): CA 59.951 59.951 59.710 0.241
RESID 69 (V): CB 34.352 34.352 34.947 -0.595
RESID 69 (V): H 9.167 9.167 9.116 0.051
RESID 70 (D): N 122.616 122.616 127.977 -5.361
RESID 70 (D): HA 5.214 5.214 5.057 0.157
RESID 70 (D): C 175.822 175.822 176.460 -0.638
RESID 70 (D): CA 51.376 51.376 52.750 -1.374
RESID 70 (D): CB 42.192 42.192 43.457 -1.265
RESID 70 (D): H 8.292 8.292 8.446 -0.154
RESID 71 (F): N 119.243 119.243 119.214 0.029
RESID 71 (F): HA 2.751 2.751 3.472 -0.721
RESID 71 (F): C 176.387 176.387 176.972 -0.585
RESID 71 (F): CA 62.965 62.965 61.523 1.442
RESID 71 (F): CB 39.141 39.141 39.119 0.022
RESID 71 (F): H 8.889 8.889 8.541 0.348
RESID 72 (Q): N 116.655 116.655 117.096 -0.441
RESID 72 (Q): HA 3.708 3.708 3.676 0.032
RESID 72 (Q): C 177.102 177.102 178.208 -1.106
RESID 72 (Q): CA 59.275 59.275 59.210 0.065
RESID 72 (Q): CB 28.167 28.167 28.512 -0.346
RESID 72 (Q): H 8.021 8.021 9.307 -1.286
RESID 73 (E): N 119.195 119.195 119.482 -0.287
RESID 73 (E): HA 4.493 4.493 4.063 0.430
RESID 73 (E): CA 55.179 55.179 58.683 -3.504
RESID 73 (E): CB 31.814 31.814 29.483 2.331
RESID 73 (E): H 8.066 8.066 8.938 -0.872
RESID 74 (Y): HA 4.086 4.086 4.162 -0.076
RESID 74 (Y): CA 60.497 60.497 61.330 -0.833
RESID 74 (Y): CB 37.826 37.826 38.551 -0.725
RESID 75 (V): N 120.072 120.072 116.232 3.840
RESID 75 (V): HA 2.983 2.983 3.108 -0.125
RESID 75 (V): C 177.295 177.295 177.487 -0.192
RESID 75 (V): CA 65.692 65.692 65.397 0.295
RESID 75 (V): CB 30.618 30.618 30.105 0.513
RESID 75 (V): H 8.291 8.291 8.338 -0.047
RESID 76 (V): N 121.367 121.367 120.531 0.836
RESID 76 (V): HA 3.520 3.520 3.513 0.007
RESID 76 (V): C 178.847 178.847 177.339 1.508
RESID 76 (V): CA 66.553 66.553 66.000 0.553
RESID 76 (V): CB 31.388 31.388 31.363 0.025
RESID 76 (V): H 7.571 7.571 7.197 0.374
RESID 77 (L): N 123.054 123.054 121.124 1.930
RESID 77 (L): HA 4.129 4.129 3.955 0.174
RESID 77 (L): C 179.065 179.065 178.122 0.943
RESID 77 (L): CA 58.492 58.492 58.138 0.354
RESID 77 (L): CB 41.296 41.296 41.716 -0.420
RESID 77 (L): H 7.360 7.360 7.528 -0.168
RESID 78 (V): N 119.163 119.163 115.962 3.201
RESID 78 (V): HA 3.273 3.273 3.580 -0.307
RESID 78 (V): C 180.217 180.217 177.744 2.473
RESID 78 (V): CA 67.270 67.270 66.332 0.938
RESID 78 (V): CB 31.181 31.181 30.973 0.208
RESID 78 (V): H 8.192 8.192 7.525 0.667
RESID 79 (A): N 125.884 125.884 122.805 3.079
RESID 79 (A): HA 3.797 3.797 3.846 -0.049
RESID 79 (A): C 178.708 178.708 178.938 -0.230
RESID 79 (A): CA 55.891 55.891 55.168 0.723
RESID 79 (A): CB 17.363 17.363 17.740 -0.377
RESID 79 (A): H 9.067 9.067 8.674 0.393
RESID 80 (A): N 121.108 121.108 121.830 -0.722
RESID 80 (A): HA 4.124 4.124 3.904 0.220
RESID 80 (A): C 182.175 182.175 179.581 2.594
RESID 80 (A): CA 55.423 55.423 55.145 0.278
RESID 80 (A): CB 17.669 17.669 18.039 -0.370
RESID 80 (A): H 7.776 7.776 8.605 -0.829
RESID 81 (L): N 118.519 118.519 118.304 0.215
RESID 81 (L): HA 4.118 4.118 3.884 0.234
RESID 81 (L): C 177.959 177.959 179.229 -1.270
RESID 81 (L): CA 57.489 57.489 57.821 -0.332
RESID 81 (L): CB 42.169 42.169 41.680 0.489
RESID 81 (L): H 8.097 8.097 7.778 0.319
RESID 82 (T): N 119.572 119.572 116.202 3.370
RESID 82 (T): HA 3.777 3.777 2.699 1.078
RESID 82 (T): C 176.911 176.911 176.190 0.721
RESID 82 (T): CA 68.058 68.058 67.086 0.972
RESID 82 (T): CB 67.402 67.402 68.256 -0.854
RESID 82 (T): H 8.537 8.537 8.052 0.485
RESID 83 (V): N 123.805 123.805 121.201 2.604
RESID 83 (V): HA 3.730 3.730 3.395 0.335
RESID 83 (V): C 177.787 177.787 176.782 1.005
RESID 83 (V): CA 67.394 67.394 65.876 1.518
RESID 83 (V): CB 31.691 31.691 31.337 0.354
RESID 83 (V): H 8.283 8.283 8.458 -0.175
RESID 84 (A): N 121.134 121.134 122.433 -1.299
RESID 84 (A): HA 4.236 4.236 3.758 0.478
RESID 84 (A): C 180.511 180.511 179.110 1.401
RESID 84 (A): CA 55.175 55.175 55.213 -0.038
RESID 84 (A): CB 17.427 17.427 18.216 -0.789
RESID 84 (A): H 7.466 7.466 7.943 -0.477
RESID 85 (M): N 121.755 121.755 116.926 4.829
RESID 85 (M): HA 3.796 3.796 4.646 -0.850
RESID 85 (M): CA 59.656 59.656 58.447 1.210
RESID 85 (M): CB 33.653 33.653 33.349 0.304
RESID 85 (M): H 8.549 8.549 7.927 0.622
RESID 86 (N): N 119.410 119.410 118.927 0.483
RESID 86 (N): HA 4.152 4.152 4.808 -0.656
RESID 86 (N): C 176.834 176.834 177.415 -0.581
RESID 86 (N): CA 58.062 58.062 56.489 1.573
RESID 86 (N): CB 39.930 39.930 38.420 1.510
RESID 86 (N): H 8.615 8.615 8.719 -0.104
RESID 87 (N): N 117.077 117.077 118.686 -1.609
RESID 87 (N): HA 4.446 4.446 2.389 2.057
RESID 87 (N): C 176.906 176.906 176.944 -0.038
RESID 87 (N): CA 55.602 55.602 55.191 0.412
RESID 87 (N): CB 37.576 37.576 37.678 -0.102
RESID 87 (N): H 8.286 8.286 8.150 0.136
RESID 88 (F): N 119.698 119.698 118.259 1.439
RESID 88 (F): HA 4.478 4.478 4.419 0.059
RESID 88 (F): C 177.057 177.057 178.087 -1.030
RESID 88 (F): CA 59.546 59.546 60.449 -0.903
RESID 88 (F): CB 39.611 39.611 38.356 1.255
RESID 88 (F): H 7.909 7.909 7.360 0.549
RESID 89 (F): N 116.219 116.219 119.935 -3.716
RESID 89 (F): HA 4.210 4.210 4.476 -0.266
RESID 89 (F): C 177.637 177.637 177.817 -0.180
RESID 89 (F): CA 58.752 58.752 62.378 -3.626
RESID 89 (F): CB 39.781 39.781 38.349 1.432
RESID 89 (F): H 8.049 8.049 9.003 -0.954
RESID 90 (W): N 117.712 117.712 118.344 -0.632
RESID 90 (W): HA 4.528 4.528 4.509 0.019
RESID 90 (W): C 176.741 176.741 178.126 -1.385
RESID 90 (W): CA 58.109 58.109 57.792 0.317
RESID 90 (W): CB 29.720 29.720 28.367 1.353
RESID 90 (W): H 8.257 8.257 7.540 0.717
RESID 91 (E): N 120.493 120.493 118.247 2.246
RESID 91 (E): HA 4.428 4.428 4.204 0.224
RESID 91 (E): C 176.393 176.393 176.864 -0.471
RESID 91 (E): CA 57.193 57.193 58.322 -1.129
RESID 91 (E): CB 29.850 29.850 30.180 -0.330
RESID 91 (E): H 7.988 7.988 7.949 0.039
RESID 92 (N): N 119.006 119.006 118.532 0.474
RESID 92 (N): HA 4.787 4.787 4.843 -0.056
RESID 92 (N): C 174.284 174.284 173.586 0.698
RESID 92 (N): CA 53.198 53.198 53.004 0.194
RESID 92 (N): CB 39.233 39.233 38.336 0.897
RESID 92 (N): H 8.203 8.203 8.542 -0.339
N HA C CA CB H
RESID 3 (E): 3.154 0.057 0.274 0.780 0.644 0.512
RESID 4 (L): 0.022 -0.025 -1.089 0.175 1.234 0.735
RESID 5 (E): -0.838 -0.215 -0.700 0.076 0.540 -0.688
RESID 6 (T): -3.085 -0.025 -0.011 -0.239 -0.038 0.638
RESID 7 (A): 0.646 0.026 -0.235 0.608 -0.020 -0.810
RESID 8 (M): -0.277 -0.460 -0.867 1.189 2.639 -0.835
RESID 9 (E): -2.896 -0.066 0.365 0.238 -0.035 -0.438
RESID 10 (T): -0.763 0.029 -0.958 -0.193 -0.593 -0.263
RESID 11 (L): -2.350 -0.348 -0.383 0.781 0.067 -0.356
RESID 12 (I): -0.633 0.544 -0.497 1.614 2.936 -1.005
RESID 13 (N): 1.706 -0.021 0.704 -1.093 -0.435 0.134
RESID 14 (V): 0.199 0.151 -0.055 -0.435 -0.128 1.010
RESID 15 (F): -3.500 -0.487 0.250 0.489 0.067 -1.375
RESID 16 (H): -5.803 0.190 -0.637 -0.753 -1.323 -1.330
RESID 17 (A): 1.351 0.200 ----- -0.959 -0.185 -0.378
RESID 18 (H): -3.599 0.108 ----- -2.003 1.605 -1.143
RESID 19 (S): ----- -0.266 ----- -1.793 -0.232 -----
RESID 20 (G): -1.046 ----- ----- -0.156 ----- 0.094
RESID 21 (K): ----- -0.160 ----- -0.209 -0.201 -----
RESID 22 (E): ----- -0.478 ----- 3.106 -1.523 -----
RESID 23 (G): 1.804 ----- ----- 1.634 ----- 0.778
RESID 24 (D): 6.940 -0.224 ----- 1.182 -0.314 0.852
RESID 25 (K): ----- 0.477 ----- -1.516 0.819 -----
RESID 26 (Y): 4.922 0.011 ----- 1.220 -0.401 1.547
RESID 27 (K): ----- 0.345 0.385 -0.895 -0.069 -----
RESID 28 (L): -1.174 0.037 4.285 -0.130 0.719 -0.667
RESID 29 (S): -1.445 0.435 0.597 -0.278 0.164 0.099
RESID 30 (K): 1.666 -0.431 0.134 3.417 0.577 -0.191
RESID 31 (K): -0.044 0.018 0.966 -1.006 0.249 0.196
RESID 32 (E): 0.237 -0.091 ----- 0.436 -1.157 -0.109
RESID 33 (L): 0.459 0.066 -1.404 -0.880 -1.048 0.012
RESID 34 (K): 2.196 -0.326 -1.240 0.696 -0.318 0.749
RESID 35 (E): -1.938 -0.139 -0.191 0.676 -0.342 0.275
RESID 36 (L): 0.394 -0.126 0.190 -0.144 0.687 -0.678
RESID 37 (L): -1.249 -0.308 ----- -0.298 0.188 0.002
RESID 38 (Q): -2.078 -0.265 -0.412 0.133 0.157 0.626
RESID 39 (T): -5.091 0.215 -0.194 -1.623 0.413 -0.367
RESID 40 (E): -1.690 0.093 -0.236 0.089 1.035 -0.145
RESID 41 (L): -2.871 0.464 -0.041 -0.740 0.969 0.118
RESID 42 (S): -2.636 -0.348 -0.154 0.034 -0.201 -0.523
RESID 43 (G): -0.071 ----- 0.800 0.238 ----- 0.119
RESID 44 (F): 3.212 -0.390 -1.573 0.718 0.474 0.539
RESID 45 (L): -4.146 -0.545 1.540 -0.486 -1.093 -0.433
RESID 46 (D): -1.117 0.073 -0.469 -0.854 0.354 -0.449
RESID 47 (A): -0.595 0.031 -1.078 -1.337 0.343 -0.022
RESID 48 (Q): -1.259 0.058 -3.290 -3.039 0.601 -0.870
RESID 49 (K): -0.159 -0.064 -1.260 -1.283 -0.101 -0.721
RESID 50 (D): -0.012 -0.152 0.494 0.850 -0.973 0.547
RESID 51 (V): 1.552 -0.240 0.927 1.830 -2.442 -0.083
RESID 52 (D): -0.132 0.054 ----- 1.008 -0.056 -0.424
RESID 53 (A): -2.721 0.010 0.456 0.323 1.157 0.287
RESID 54 (V): -2.987 -0.029 -0.080 -1.360 0.233 -0.824
RESID 55 (D): 1.022 -0.079 -0.037 0.302 1.157 0.338
RESID 56 (K): -3.969 -0.147 0.055 0.205 -0.273 0.809
RESID 57 (V): -2.379 0.002 -0.514 -0.953 0.256 -1.773
RESID 58 (M): -3.034 0.286 1.896 -2.499 -0.006 -0.420
RESID 59 (K): -0.754 0.116 ----- -0.005 0.798 0.079
RESID 60 (E): 0.036 -0.067 ----- -0.270 0.576 -0.312
RESID 61 (L): -3.365 -0.083 -3.473 -1.567 0.197 -0.078
RESID 62 (D): -4.421 0.180 -0.800 -2.127 1.060 -1.343
RESID 63 (E): 1.464 0.089 ----- -1.611 0.214 -0.744
RESID 64 (N): -0.497 0.142 0.272 0.264 0.932 -0.251
RESID 65 (G): -0.545 ----- -1.354 2.269 ----- -0.243
RESID 66 (D): -4.545 0.264 0.553 -1.813 -0.047 0.534
RESID 67 (G): 1.800 ----- 0.099 0.254 ----- 0.375
RESID 68 (E): 0.013 0.524 0.365 -0.701 2.344 0.137
RESID 69 (V): -4.209 0.261 0.785 0.241 -0.595 0.051
RESID 70 (D): -5.361 0.157 -0.638 -1.374 -1.265 -0.154
RESID 71 (F): 0.029 -0.721 -0.585 1.442 0.022 0.348
RESID 72 (Q): -0.441 0.032 -1.106 0.065 -0.346 -1.286
RESID 73 (E): -0.287 0.430 ----- -3.504 2.331 -0.872
RESID 74 (Y): ----- -0.076 ----- -0.833 -0.725 -----
RESID 75 (V): 3.840 -0.125 -0.192 0.295 0.513 -0.047
RESID 76 (V): 0.836 0.007 1.508 0.553 0.025 0.374
RESID 77 (L): 1.930 0.174 0.943 0.354 -0.420 -0.168
RESID 78 (V): 3.201 -0.307 2.473 0.938 0.208 0.667
RESID 79 (A): 3.079 -0.049 -0.230 0.723 -0.377 0.393
RESID 80 (A): -0.722 0.220 2.594 0.278 -0.370 -0.829
RESID 81 (L): 0.215 0.234 -1.270 -0.332 0.489 0.319
RESID 82 (T): 3.370 1.078 0.721 0.972 -0.854 0.485
RESID 83 (V): 2.604 0.335 1.005 1.518 0.354 -0.175
RESID 84 (A): -1.299 0.478 1.401 -0.038 -0.789 -0.477
RESID 85 (M): 4.829 -0.850 ----- 1.210 0.304 0.622
RESID 86 (N): 0.483 -0.656 -0.581 1.573 1.510 -0.104
RESID 87 (N): -1.609 2.057 -0.038 0.412 -0.102 0.136
RESID 88 (F): 1.439 0.059 -1.030 -0.903 1.255 0.549
RESID 89 (F): -3.716 -0.266 -0.180 -3.626 1.432 -0.954
RESID 90 (W): -0.632 0.019 -1.385 0.317 1.353 0.717
RESID 91 (E): 2.246 0.224 -0.471 -1.129 -0.330 0.039
RESID 92 (N): 0.474 -0.056 0.698 0.194 0.897 -0.339
DATA CS_STAT_INFO N RMS: 2.507 ppm Count: 85 Average Difference: 0.422 +/- 2.486 ppm
DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 96 Average Difference: -0.011 +/- 0.364 ppm
DATA CS_STAT_INFO C RMS: 1.155 ppm Count: 72 Average Difference: 0.047 +/- 1.162 ppm
DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 91 Average Difference: 0.098 +/- 1.251 ppm
DATA CS_STAT_INFO CB RMS: 0.916 ppm Count: 86 Average Difference: -0.200 +/- 0.899 ppm
DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 85 Average Difference: 0.099 +/- 0.630 ppm
############################################################################
For conformer 20:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 117.254 117.254 120.094 -2.840
RESID 2 (S): HA 4.737 4.737 4.500 0.237
RESID 2 (S): C 175.320 175.320 175.606 -0.286
RESID 2 (S): CA 57.476 57.476 57.646 -0.170
RESID 2 (S): CB 64.594 64.594 64.297 0.297
RESID 2 (S): H 8.686 8.686 9.427 -0.741
RESID 3 (E): N 124.640 124.640 122.008 2.632
RESID 3 (E): HA 4.108 4.108 4.007 0.101
RESID 3 (E): C 178.972 178.972 178.311 0.661
RESID 3 (E): CA 60.375 60.375 60.777 -0.402
RESID 3 (E): CB 29.744 29.744 29.286 0.458
RESID 3 (E): H 9.242 9.242 8.887 0.355
RESID 4 (L): N 119.682 119.682 120.403 -0.721
RESID 4 (L): HA 3.952 3.952 4.194 -0.242
RESID 4 (L): C 178.027 178.027 179.198 -1.171
RESID 4 (L): CA 58.179 58.179 58.001 0.178
RESID 4 (L): CB 42.308 42.308 40.579 1.729
RESID 4 (L): H 8.952 8.952 8.241 0.711
RESID 5 (E): N 118.542 118.542 118.985 -0.443
RESID 5 (E): HA 3.792 3.792 4.075 -0.283
RESID 5 (E): C 178.389 178.389 179.459 -1.070
RESID 5 (E): CA 60.051 60.051 59.780 0.271
RESID 5 (E): CB 29.983 29.983 29.514 0.469
RESID 5 (E): H 7.968 7.968 8.580 -0.612
RESID 6 (T): N 114.278 114.278 116.853 -2.575
RESID 6 (T): HA 4.015 4.015 4.246 -0.231
RESID 6 (T): C 176.990 176.990 177.082 -0.092
RESID 6 (T): CA 66.450 66.450 66.449 0.001
RESID 6 (T): CB 68.637 68.637 68.640 -0.003
RESID 6 (T): H 8.177 8.177 8.759 -0.582
RESID 7 (A): N 126.659 126.659 126.449 0.210
RESID 7 (A): HA 4.163 4.163 4.090 0.073
RESID 7 (A): C 179.338 179.338 179.583 -0.245
RESID 7 (A): CA 55.815 55.815 55.275 0.540
RESID 7 (A): CB 18.184 18.184 18.242 -0.058
RESID 7 (A): H 8.166 8.166 9.047 -0.881
RESID 8 (M): N 117.727 117.727 116.905 0.822
RESID 8 (M): HA 3.731 3.731 4.298 -0.567
RESID 8 (M): C 178.071 178.071 179.039 -0.968
RESID 8 (M): CA 60.447 60.447 57.168 3.279
RESID 8 (M): CB 34.928 34.928 31.387 3.541
RESID 8 (M): H 8.090 8.090 8.041 0.049
RESID 9 (E): N 117.303 117.303 120.561 -3.258
RESID 9 (E): HA 3.907 3.907 3.967 -0.060
RESID 9 (E): C 179.261 179.261 179.007 0.254
RESID 9 (E): CA 60.030 60.030 59.722 0.308
RESID 9 (E): CB 29.499 29.499 29.423 0.076
RESID 9 (E): H 8.603 8.603 8.483 0.120
RESID 10 (T): N 117.583 117.583 118.115 -0.532
RESID 10 (T): HA 4.088 4.088 4.064 0.024
RESID 10 (T): C 175.758 175.758 176.693 -0.935
RESID 10 (T): CA 67.439 67.439 67.549 -0.110
RESID 10 (T): CB 68.014 68.014 68.555 -0.541
RESID 10 (T): H 8.483 8.483 8.827 -0.344
RESID 11 (L): N 119.623 119.623 122.186 -2.563
RESID 11 (L): HA 3.970 3.970 4.349 -0.379
RESID 11 (L): C 178.935 178.935 179.360 -0.425
RESID 11 (L): CA 59.175 59.175 58.373 0.802
RESID 11 (L): CB 41.861 41.861 41.685 0.176
RESID 11 (L): H 8.013 8.013 8.080 -0.067
RESID 12 (I): N 119.751 119.751 120.426 -0.675
RESID 12 (I): HA 3.993 3.993 3.718 0.275
RESID 12 (I): C 177.717 177.717 178.240 -0.523
RESID 12 (I): CA 65.748 65.748 64.328 1.420
RESID 12 (I): CB 39.266 39.266 36.342 2.924
RESID 12 (I): H 7.708 7.708 8.708 -1.000
RESID 13 (N): N 121.260 121.260 119.706 1.554
RESID 13 (N): HA 4.567 4.567 4.501 0.066
RESID 13 (N): C 178.941 178.941 178.253 0.688
RESID 13 (N): CA 56.339 56.339 57.284 -0.945
RESID 13 (N): CB 38.094 38.094 38.598 -0.504
RESID 13 (N): H 9.125 9.125 8.855 0.270
RESID 14 (V): N 120.868 120.868 120.677 0.191
RESID 14 (V): HA 3.867 3.867 3.791 0.076
RESID 14 (V): C 177.827 177.827 177.790 0.037
RESID 14 (V): CA 66.715 66.715 67.115 -0.400
RESID 14 (V): CB 31.902 31.902 31.833 0.069
RESID 14 (V): H 8.965 8.965 8.335 0.630
RESID 15 (F): N 117.672 117.672 120.954 -3.282
RESID 15 (F): HA 3.446 3.446 3.952 -0.506
RESID 15 (F): C 177.713 177.713 177.459 0.254
RESID 15 (F): CA 62.441 62.441 62.396 0.045
RESID 15 (F): CB 39.181 39.181 39.404 -0.223
RESID 15 (F): H 6.968 6.968 9.082 -2.114
RESID 16 (H): N 115.122 115.122 118.358 -3.236
RESID 16 (H): HA 4.369 4.369 4.216 0.153
RESID 16 (H): C 176.987 176.987 177.665 -0.678
RESID 16 (H): CA 58.413 58.413 60.660 -2.248
RESID 16 (H): CB 28.260 28.260 30.169 -1.909
RESID 16 (H): H 8.020 8.020 9.364 -1.344
RESID 17 (A): N 122.533 122.533 122.280 0.253
RESID 17 (A): HA 4.117 4.117 3.946 0.171
RESID 17 (A): CA 54.064 54.064 55.079 -1.015
RESID 17 (A): CB 17.908 17.908 18.006 -0.098
RESID 17 (A): H 8.282 8.282 8.588 -0.306
RESID 18 (H): N 113.127 113.127 116.465 -3.338
RESID 18 (H): HA 4.408 4.408 4.289 0.119
RESID 18 (H): CA 57.248 57.248 59.212 -1.964
RESID 18 (H): CB 31.262 31.262 29.595 1.667
RESID 18 (H): H 7.124 7.124 8.456 -1.332
RESID 19 (S): HA 3.963 3.963 4.171 -0.208
RESID 19 (S): CA 59.969 59.969 62.063 -2.094
RESID 19 (S): CB 62.416 62.416 62.441 -0.025
RESID 20 (G): N 107.243 107.243 108.069 -0.826
RESID 20 (G): CA 46.114 46.114 46.439 -0.325
RESID 20 (G): H 7.915 7.915 8.189 -0.274
RESID 21 (K): HA 3.957 3.957 4.068 -0.111
RESID 21 (K): CA 58.045 58.045 58.586 -0.541
RESID 21 (K): CB 31.937 31.937 32.460 -0.523
RESID 22 (E): HA 4.042 4.042 4.300 -0.258
RESID 22 (E): CA 58.755 58.755 56.519 2.236
RESID 22 (E): CB 30.184 30.184 30.418 -0.234
RESID 23 (G): N 111.113 111.113 109.816 1.297
RESID 23 (G): CA 46.790 46.790 45.011 1.779
RESID 23 (G): H 8.435 8.435 7.825 0.610
RESID 24 (D): N 123.994 123.994 120.622 3.372
RESID 24 (D): HA 4.496 4.496 4.631 -0.135
RESID 24 (D): CA 54.286 54.286 53.143 1.143
RESID 24 (D): CB 42.002 42.002 42.632 -0.630
RESID 24 (D): H 8.501 8.501 7.808 0.693
RESID 25 (K): HA 4.442 4.442 4.036 0.406
RESID 25 (K): CA 56.523 56.523 57.883 -1.360
RESID 25 (K): CB 33.271 33.271 32.687 0.584
RESID 26 (Y): N 119.967 119.967 112.723 7.244
RESID 26 (Y): HA 4.792 4.792 4.459 0.333
RESID 26 (Y): CA 57.019 57.019 56.613 0.406
RESID 26 (Y): CB 38.431 38.431 38.811 -0.380
RESID 26 (Y): H 8.712 8.712 8.275 0.437
RESID 27 (K): HA 5.299 5.299 4.910 0.389
RESID 27 (K): C 174.308 174.308 173.876 0.432
RESID 27 (K): CA 54.365 54.365 55.009 -0.644
RESID 27 (K): CB 37.394 37.394 37.333 0.062
RESID 28 (L): N 121.194 121.194 122.978 -1.784
RESID 28 (L): HA 4.720 4.720 4.616 0.104
RESID 28 (L): C 178.895 178.895 174.618 4.277
RESID 28 (L): CA 52.968 52.968 52.820 0.148
RESID 28 (L): CB 46.211 46.211 45.629 0.582
RESID 28 (L): H 8.632 8.632 8.995 -0.363
RESID 29 (S): N 119.705 119.705 121.674 -1.969
RESID 29 (S): HA 4.987 4.987 4.638 0.349
RESID 29 (S): C 175.742 175.742 175.281 0.461
RESID 29 (S): CA 57.873 57.873 58.202 -0.329
RESID 29 (S): CB 64.531 64.531 64.575 -0.044
RESID 29 (S): H 8.901 8.901 9.662 -0.761
RESID 30 (K): N 124.208 124.208 122.767 1.441
RESID 30 (K): HA 3.814 3.814 4.158 -0.344
RESID 30 (K): C 178.469 178.469 178.390 0.079
RESID 30 (K): CA 61.433 61.433 58.029 3.404
RESID 30 (K): CB 32.269 32.269 31.753 0.516
RESID 30 (K): H 8.836 8.836 8.857 -0.021
RESID 31 (K): N 119.570 119.570 119.935 -0.365
RESID 31 (K): HA 4.046 4.046 4.058 -0.012
RESID 31 (K): C 179.409 179.409 178.760 0.649
RESID 31 (K): CA 59.223 59.223 59.939 -0.716
RESID 31 (K): CB 32.386 32.386 32.041 0.345
RESID 31 (K): H 8.597 8.597 8.298 0.299
RESID 32 (E): N 119.551 119.551 118.397 1.154
RESID 32 (E): HA 4.046 4.046 4.227 -0.181
RESID 32 (E): CA 58.998 58.998 57.589 1.409
RESID 32 (E): CB 28.470 28.470 29.816 -1.346
RESID 32 (E): H 7.442 7.442 7.462 -0.020
RESID 33 (L): N 121.725 121.725 122.090 -0.365
RESID 33 (L): HA 4.068 4.068 3.937 0.131
RESID 33 (L): C 177.279 177.279 178.593 -1.314
RESID 33 (L): CA 57.396 57.396 58.521 -1.125
RESID 33 (L): CB 40.585 40.585 41.598 -1.013
RESID 33 (L): H 8.579 8.579 8.332 0.247
RESID 34 (K): N 120.543 120.543 117.835 2.708
RESID 34 (K): HA 3.636 3.636 3.982 -0.346
RESID 34 (K): C 177.868 177.868 179.010 -1.142
RESID 34 (K): CA 60.704 60.704 59.966 0.738
RESID 34 (K): CB 31.870 31.870 32.240 -0.370
RESID 34 (K): H 8.618 8.618 7.589 1.029
RESID 35 (E): N 117.340 117.340 119.589 -2.249
RESID 35 (E): HA 4.007 4.007 4.314 -0.307
RESID 35 (E): C 179.008 179.008 179.282 -0.274
RESID 35 (E): CA 59.366 59.366 59.084 0.283
RESID 35 (E): CB 29.195 29.195 29.861 -0.666
RESID 35 (E): H 7.713 7.713 7.821 -0.108
RESID 36 (L): N 122.745 122.745 122.462 0.283
RESID 36 (L): HA 4.013 4.013 4.321 -0.308
RESID 36 (L): C 178.646 178.646 178.399 0.247
RESID 36 (L): CA 58.376 58.376 58.413 -0.037
RESID 36 (L): CB 41.888 41.888 41.301 0.587
RESID 36 (L): H 8.150 8.150 8.886 -0.736
RESID 37 (L): N 118.881 118.881 120.387 -1.506
RESID 37 (L): HA 3.748 3.748 4.068 -0.320
RESID 37 (L): CA 58.361 58.361 58.633 -0.272
RESID 37 (L): CB 41.413 41.413 41.187 0.226
RESID 37 (L): H 8.495 8.495 8.036 0.459
RESID 38 (Q): N 115.311 115.311 117.026 -1.715
RESID 38 (Q): HA 3.789 3.789 4.057 -0.268
RESID 38 (Q): C 177.826 177.826 178.079 -0.253
RESID 38 (Q): CA 58.860 58.860 58.739 0.121
RESID 38 (Q): CB 28.321 28.321 27.997 0.324
RESID 38 (Q): H 8.348 8.348 7.824 0.524
RESID 39 (T): N 112.151 112.151 117.187 -5.036
RESID 39 (T): HA 4.186 4.186 4.012 0.174
RESID 39 (T): C 177.166 177.166 177.362 -0.196
RESID 39 (T): CA 65.284 65.284 66.861 -1.577
RESID 39 (T): CB 69.179 69.179 68.534 0.645
RESID 39 (T): H 7.872 7.872 8.100 -0.228
RESID 40 (E): N 119.602 119.602 122.109 -2.507
RESID 40 (E): HA 4.366 4.366 4.291 0.075
RESID 40 (E): C 178.228 178.228 178.218 0.010
RESID 40 (E): CA 58.623 58.623 59.336 -0.713
RESID 40 (E): CB 30.934 30.934 29.929 1.005
RESID 40 (E): H 8.713 8.713 8.893 -0.180
RESID 41 (L): N 118.018 118.018 120.525 -2.507
RESID 41 (L): HA 5.132 5.132 4.747 0.385
RESID 41 (L): C 176.993 176.993 176.920 0.073
RESID 41 (L): CA 52.819 52.819 53.613 -0.794
RESID 41 (L): CB 41.962 41.962 41.169 0.793
RESID 41 (L): H 8.243 8.243 8.356 -0.113
RESID 42 (S): N 114.483 114.483 117.365 -2.882
RESID 42 (S): HA 3.950 3.950 4.315 -0.365
RESID 42 (S): C 176.651 176.651 176.828 -0.177
RESID 42 (S): CA 62.225 62.225 62.341 -0.116
RESID 42 (S): CB 62.675 62.675 62.908 -0.233
RESID 42 (S): H 7.019 7.019 7.532 -0.513
RESID 43 (G): N 109.381 109.381 109.401 -0.020
RESID 43 (G): C 176.476 176.476 175.841 0.635
RESID 43 (G): CA 47.019 47.019 46.816 0.203
RESID 43 (G): H 8.666 8.666 8.709 -0.043
RESID 44 (F): N 124.390 124.390 121.282 3.108
RESID 44 (F): HA 4.327 4.327 4.450 -0.123
RESID 44 (F): C 176.516 176.516 177.796 -1.280
RESID 44 (F): CA 60.094 60.094 59.850 0.244
RESID 44 (F): CB 39.224 39.224 38.704 0.520
RESID 44 (F): H 8.226 8.226 7.677 0.549
RESID 45 (L): N 117.156 117.156 120.631 -3.475
RESID 45 (L): HA 3.418 3.418 4.042 -0.624
RESID 45 (L): C 179.673 179.673 178.741 0.932
RESID 45 (L): CA 57.522 57.522 57.912 -0.390
RESID 45 (L): CB 40.614 40.614 41.535 -0.921
RESID 45 (L): H 8.627 8.627 8.958 -0.331
RESID 46 (D): N 117.663 117.663 120.002 -2.339
RESID 46 (D): HA 4.345 4.345 4.308 0.037
RESID 46 (D): C 177.844 177.844 178.609 -0.765
RESID 46 (D): CA 56.784 56.784 57.457 -0.673
RESID 46 (D): CB 41.130 41.130 40.798 0.332
RESID 46 (D): H 7.933 7.933 8.729 -0.796
RESID 47 (A): N 119.795 119.795 119.583 0.212
RESID 47 (A): HA 4.203 4.203 4.137 0.066
RESID 47 (A): C 179.300 179.300 177.952 1.348
RESID 47 (A): CA 53.362 53.362 54.100 -0.738
RESID 47 (A): CB 19.011 19.011 19.081 -0.070
RESID 47 (A): H 7.380 7.380 7.608 -0.228
RESID 48 (Q): N 115.955 115.955 115.390 0.565
RESID 48 (Q): HA 4.270 4.270 4.534 -0.264
RESID 48 (Q): C 175.355 175.355 176.386 -1.031
RESID 48 (Q): CA 54.026 54.026 54.760 -0.734
RESID 48 (Q): CB 28.560 28.560 27.820 0.740
RESID 48 (Q): H 7.369 7.369 7.692 -0.323
RESID 49 (K): N 119.402 119.402 121.505 -2.103
RESID 49 (K): HA 4.016 4.016 4.085 -0.069
RESID 49 (K): C 176.255 176.255 176.939 -0.684
RESID 49 (K): CA 58.184 58.184 59.635 -1.451
RESID 49 (K): CB 32.103 32.103 32.467 -0.364
RESID 49 (K): H 7.152 7.152 7.578 -0.426
RESID 50 (D): N 117.172 117.172 117.804 -0.632
RESID 50 (D): HA 4.595 4.595 4.813 -0.218
RESID 50 (D): C 175.916 175.916 175.091 0.825
RESID 50 (D): CA 54.217 54.217 53.569 0.648
RESID 50 (D): CB 40.309 40.309 40.831 -0.522
RESID 50 (D): H 8.338 8.338 8.287 0.051
RESID 51 (V): N 121.648 121.648 119.742 1.906
RESID 51 (V): HA 3.997 3.997 4.210 -0.213
RESID 51 (V): C 177.128 177.128 175.906 1.222
RESID 51 (V): CA 62.404 62.404 61.354 1.050
RESID 51 (V): CB 31.921 31.921 34.163 -2.242
RESID 51 (V): H 7.604 7.604 7.214 0.390
RESID 52 (D): N 129.202 129.202 127.902 1.300
RESID 52 (D): HA 4.273 4.273 4.292 -0.019
RESID 52 (D): CA 58.183 58.183 57.293 0.890
RESID 52 (D): CB 40.935 40.935 40.835 0.100
RESID 52 (D): H 8.702 8.702 9.063 -0.361
RESID 53 (A): N 118.401 118.401 122.786 -4.385
RESID 53 (A): HA 4.012 4.012 4.159 -0.147
RESID 53 (A): C 179.448 179.448 179.540 -0.092
RESID 53 (A): CA 55.053 55.053 54.882 0.171
RESID 53 (A): CB 19.364 19.364 18.038 1.326
RESID 53 (A): H 8.478 8.478 8.473 0.005
RESID 54 (V): N 115.050 115.050 118.047 -2.997
RESID 54 (V): HA 3.542 3.542 3.734 -0.192
RESID 54 (V): C 177.000 177.000 176.828 0.172
RESID 54 (V): CA 65.220 65.220 66.445 -1.225
RESID 54 (V): CB 32.059 32.059 31.346 0.712
RESID 54 (V): H 6.988 6.988 7.773 -0.785
RESID 55 (D): N 120.834 120.834 119.893 0.941
RESID 55 (D): HA 4.278 4.278 4.396 -0.118
RESID 55 (D): C 178.307 178.307 178.886 -0.579
RESID 55 (D): CA 57.623 57.623 57.340 0.283
RESID 55 (D): CB 41.777 41.777 40.812 0.966
RESID 55 (D): H 8.157 8.157 7.711 0.446
RESID 56 (K): N 115.672 115.672 120.098 -4.426
RESID 56 (K): HA 3.888 3.888 4.096 -0.208
RESID 56 (K): C 179.372 179.372 179.108 0.264
RESID 56 (K): CA 59.608 59.608 58.640 0.968
RESID 56 (K): CB 32.378 32.378 32.290 0.088
RESID 56 (K): H 8.348 8.348 8.295 0.053
RESID 57 (V): N 118.238 118.238 120.267 -2.029
RESID 57 (V): HA 3.729 3.729 3.618 0.111
RESID 57 (V): C 177.541 177.541 178.096 -0.555
RESID 57 (V): CA 65.702 65.702 66.820 -1.118
RESID 57 (V): CB 31.918 31.918 31.798 0.120
RESID 57 (V): H 7.003 7.003 8.598 -1.595
RESID 58 (M): N 115.998 115.998 117.486 -1.488
RESID 58 (M): HA 4.313 4.313 4.134 0.179
RESID 58 (M): C 179.857 179.857 177.822 2.035
RESID 58 (M): CA 56.717 56.717 58.974 -2.256
RESID 58 (M): CB 32.366 32.366 32.072 0.294
RESID 58 (M): H 7.836 7.836 8.636 -0.800
RESID 59 (K): N 119.682 119.682 120.699 -1.017
RESID 59 (K): HA 4.088 4.088 3.969 0.119
RESID 59 (K): CA 59.442 59.442 59.545 -0.103
RESID 59 (K): CB 32.504 32.504 31.622 0.882
RESID 59 (K): H 8.619 8.619 7.859 0.760
RESID 60 (E): N 119.917 119.917 120.019 -0.102
RESID 60 (E): HA 3.936 3.936 4.048 -0.112
RESID 60 (E): CA 59.240 59.240 59.641 -0.401
RESID 60 (E): CB 30.089 30.089 29.445 0.644
RESID 60 (E): H 7.721 7.721 7.692 0.029
RESID 61 (L): N 116.614 116.614 118.369 -1.755
RESID 61 (L): HA 4.023 4.023 4.084 -0.061
RESID 61 (L): C 175.845 175.845 178.663 -2.818
RESID 61 (L): CA 56.515 56.515 58.269 -1.754
RESID 61 (L): CB 41.218 41.218 41.392 -0.174
RESID 61 (L): H 7.429 7.429 7.516 -0.087
RESID 62 (D): N 116.147 116.147 117.500 -1.353
RESID 62 (D): HA 4.523 4.523 4.442 0.081
RESID 62 (D): C 177.790 177.790 179.588 -1.798
RESID 62 (D): CA 55.426 55.426 56.867 -1.441
RESID 62 (D): CB 41.880 41.880 41.434 0.447
RESID 62 (D): H 7.423 7.423 8.252 -0.829
RESID 63 (E): N 119.660 119.660 119.570 0.090
RESID 63 (E): HA 4.136 4.136 4.016 0.120
RESID 63 (E): CA 57.377 57.377 58.824 -1.447
RESID 63 (E): CB 29.989 29.989 29.682 0.307
RESID 63 (E): H 7.837 7.837 8.846 -1.009
RESID 64 (N): N 118.376 118.376 116.342 2.034
RESID 64 (N): HA 4.862 4.862 4.771 0.091
RESID 64 (N): C 176.216 176.216 176.562 -0.346
RESID 64 (N): CA 52.688 52.688 52.727 -0.039
RESID 64 (N): CB 38.185 38.185 38.939 -0.754
RESID 64 (N): H 8.012 8.012 8.530 -0.518
RESID 65 (G): N 107.248 107.248 107.317 -0.069
RESID 65 (G): C 173.971 173.971 174.429 -0.458
RESID 65 (G): CA 47.136 47.136 44.953 2.183
RESID 65 (G): H 7.989 7.989 8.015 -0.026
RESID 66 (D): N 116.989 116.989 120.265 -3.276
RESID 66 (D): HA 4.788 4.788 4.379 0.409
RESID 66 (D): C 177.289 177.289 176.575 0.714
RESID 66 (D): CA 54.166 54.166 56.332 -2.166
RESID 66 (D): CB 40.987 40.987 41.038 -0.051
RESID 66 (D): H 8.233 8.233 7.919 0.314
RESID 67 (G): N 108.642 108.642 106.397 2.245
RESID 67 (G): C 172.757 172.757 173.118 -0.361
RESID 67 (G): CA 45.216 45.216 45.907 -0.691
RESID 67 (G): H 8.274 8.274 7.935 0.339
RESID 68 (E): N 118.614 118.614 119.210 -0.596
RESID 68 (E): HA 4.955 4.955 5.285 -0.330
RESID 68 (E): C 175.881 175.881 174.908 0.973
RESID 68 (E): CA 55.365 55.365 55.035 0.331
RESID 68 (E): CB 33.488 33.488 33.146 0.342
RESID 68 (E): H 8.404 8.404 7.735 0.669
RESID 69 (V): N 117.572 117.572 119.537 -1.965
RESID 69 (V): HA 4.765 4.765 4.827 -0.062
RESID 69 (V): C 174.820 174.820 173.700 1.120
RESID 69 (V): CA 59.951 59.951 60.199 -0.248
RESID 69 (V): CB 34.352 34.352 35.027 -0.675
RESID 69 (V): H 9.167 9.167 9.179 -0.012
RESID 70 (D): N 122.616 122.616 128.116 -5.500
RESID 70 (D): HA 5.214 5.214 5.150 0.064
RESID 70 (D): C 175.822 175.822 176.353 -0.531
RESID 70 (D): CA 51.376 51.376 52.310 -0.934
RESID 70 (D): CB 42.192 42.192 43.636 -1.444
RESID 70 (D): H 8.292 8.292 8.434 -0.142
RESID 71 (F): N 119.243 119.243 120.055 -0.812
RESID 71 (F): HA 2.751 2.751 3.732 -0.981
RESID 71 (F): C 176.387 176.387 176.988 -0.601
RESID 71 (F): CA 62.965 62.965 62.159 0.806
RESID 71 (F): CB 39.141 39.141 39.095 0.046
RESID 71 (F): H 8.889 8.889 8.651 0.238
RESID 72 (Q): N 116.655 116.655 116.984 -0.329
RESID 72 (Q): HA 3.708 3.708 3.873 -0.165
RESID 72 (Q): C 177.102 177.102 178.315 -1.213
RESID 72 (Q): CA 59.275 59.275 59.685 -0.410
RESID 72 (Q): CB 28.167 28.167 28.412 -0.245
RESID 72 (Q): H 8.021 8.021 8.818 -0.797
RESID 73 (E): N 119.195 119.195 120.021 -0.826
RESID 73 (E): HA 4.493 4.493 4.045 0.448
RESID 73 (E): CA 55.179 55.179 59.196 -4.017
RESID 73 (E): CB 31.814 31.814 29.416 2.398
RESID 73 (E): H 8.066 8.066 8.025 0.041
RESID 74 (Y): HA 4.086 4.086 4.128 -0.042
RESID 74 (Y): CA 60.497 60.497 60.911 -0.414
RESID 74 (Y): CB 37.826 37.826 38.603 -0.777
RESID 75 (V): N 120.072 120.072 116.169 3.903
RESID 75 (V): HA 2.983 2.983 2.985 -0.002
RESID 75 (V): C 177.295 177.295 177.301 -0.006
RESID 75 (V): CA 65.692 65.692 65.820 -0.128
RESID 75 (V): CB 30.618 30.618 31.014 -0.396
RESID 75 (V): H 8.291 8.291 8.131 0.160
RESID 76 (V): N 121.367 121.367 118.306 3.061
RESID 76 (V): HA 3.520 3.520 3.522 -0.002
RESID 76 (V): C 178.847 178.847 177.533 1.314
RESID 76 (V): CA 66.553 66.553 65.507 1.046
RESID 76 (V): CB 31.388 31.388 31.180 0.208
RESID 76 (V): H 7.571 7.571 7.234 0.337
RESID 77 (L): N 123.054 123.054 121.673 1.381
RESID 77 (L): HA 4.129 4.129 4.016 0.113
RESID 77 (L): C 179.065 179.065 178.278 0.787
RESID 77 (L): CA 58.492 58.492 58.220 0.272
RESID 77 (L): CB 41.296 41.296 41.710 -0.414
RESID 77 (L): H 7.360 7.360 7.699 -0.339
RESID 78 (V): N 119.163 119.163 116.214 2.949
RESID 78 (V): HA 3.273 3.273 3.559 -0.286
RESID 78 (V): C 180.217 180.217 177.829 2.388
RESID 78 (V): CA 67.270 67.270 66.183 1.087
RESID 78 (V): CB 31.181 31.181 30.758 0.423
RESID 78 (V): H 8.192 8.192 7.787 0.405
RESID 79 (A): N 125.884 125.884 124.300 1.584
RESID 79 (A): HA 3.797 3.797 3.745 0.052
RESID 79 (A): C 178.708 178.708 178.687 0.021
RESID 79 (A): CA 55.891 55.891 55.174 0.717
RESID 79 (A): CB 17.363 17.363 18.060 -0.697
RESID 79 (A): H 9.067 9.067 8.677 0.390
RESID 80 (A): N 121.108 121.108 121.542 -0.434
RESID 80 (A): HA 4.124 4.124 3.943 0.181
RESID 80 (A): C 182.175 182.175 179.665 2.510
RESID 80 (A): CA 55.423 55.423 55.147 0.276
RESID 80 (A): CB 17.669 17.669 18.121 -0.452
RESID 80 (A): H 7.776 7.776 8.677 -0.901
RESID 81 (L): N 118.519 118.519 118.046 0.473
RESID 81 (L): HA 4.118 4.118 3.856 0.262
RESID 81 (L): C 177.959 177.959 179.465 -1.506
RESID 81 (L): CA 57.489 57.489 57.954 -0.465
RESID 81 (L): CB 42.169 42.169 41.484 0.685
RESID 81 (L): H 8.097 8.097 8.037 0.060
RESID 82 (T): N 119.572 119.572 116.198 3.374
RESID 82 (T): HA 3.777 3.777 2.966 0.811
RESID 82 (T): C 176.911 176.911 176.353 0.558
RESID 82 (T): CA 68.058 68.058 66.600 1.458
RESID 82 (T): CB 67.402 67.402 68.017 -0.616
RESID 82 (T): H 8.537 8.537 8.386 0.151
RESID 83 (V): N 123.805 123.805 122.049 1.756
RESID 83 (V): HA 3.730 3.730 3.685 0.045
RESID 83 (V): C 177.787 177.787 177.342 0.445
RESID 83 (V): CA 67.394 67.394 65.473 1.921
RESID 83 (V): CB 31.691 31.691 31.065 0.626
RESID 83 (V): H 8.283 8.283 8.567 -0.284
RESID 84 (A): N 121.134 121.134 122.531 -1.397
RESID 84 (A): HA 4.236 4.236 3.992 0.244
RESID 84 (A): C 180.511 180.511 180.064 0.447
RESID 84 (A): CA 55.175 55.175 55.315 -0.140
RESID 84 (A): CB 17.427 17.427 18.308 -0.881
RESID 84 (A): H 7.466 7.466 8.179 -0.713
RESID 85 (M): N 121.755 121.755 117.734 4.021
RESID 85 (M): HA 3.796 3.796 4.591 -0.795
RESID 85 (M): CA 59.656 59.656 58.343 1.313
RESID 85 (M): CB 33.653 33.653 32.663 0.990
RESID 85 (M): H 8.549 8.549 8.571 -0.022
RESID 86 (N): N 119.410 119.410 118.893 0.517
RESID 86 (N): HA 4.152 4.152 4.669 -0.517
RESID 86 (N): C 176.834 176.834 177.305 -0.471
RESID 86 (N): CA 58.062 58.062 56.611 1.451
RESID 86 (N): CB 39.930 39.930 38.249 1.681
RESID 86 (N): H 8.615 8.615 8.985 -0.370
RESID 87 (N): N 117.077 117.077 119.880 -2.803
RESID 87 (N): HA 4.446 4.446 4.631 -0.185
RESID 87 (N): C 176.906 176.906 177.086 -0.180
RESID 87 (N): CA 55.602 55.602 56.267 -0.665
RESID 87 (N): CB 37.576 37.576 38.271 -0.695
RESID 87 (N): H 8.286 8.286 8.507 -0.221
RESID 88 (F): N 119.698 119.698 118.350 1.348
RESID 88 (F): HA 4.478 4.478 4.279 0.200
RESID 88 (F): C 177.057 177.057 178.061 -1.004
RESID 88 (F): CA 59.546 59.546 61.694 -2.148
RESID 88 (F): CB 39.611 39.611 38.499 1.112
RESID 88 (F): H 7.909 7.909 7.993 -0.084
RESID 89 (F): N 116.219 116.219 118.200 -1.981
RESID 89 (F): HA 4.210 4.210 3.975 0.235
RESID 89 (F): C 177.637 177.637 176.249 1.388
RESID 89 (F): CA 58.752 58.752 61.764 -3.013
RESID 89 (F): CB 39.781 39.781 38.104 1.677
RESID 89 (F): H 8.049 8.049 7.618 0.431
RESID 90 (W): N 117.712 117.712 117.214 0.498
RESID 90 (W): HA 4.528 4.528 4.482 0.046
RESID 90 (W): C 176.741 176.741 178.385 -1.644
RESID 90 (W): CA 58.109 58.109 58.520 -0.411
RESID 90 (W): CB 29.720 29.720 29.525 0.195
RESID 90 (W): H 8.257 8.257 7.304 0.953
RESID 91 (E): N 120.493 120.493 118.190 2.303
RESID 91 (E): HA 4.428 4.428 4.132 0.296
RESID 91 (E): C 176.393 176.393 176.939 -0.546
RESID 91 (E): CA 57.193 57.193 57.899 -0.706
RESID 91 (E): CB 29.850 29.850 29.796 0.054
RESID 91 (E): H 7.988 7.988 8.307 -0.319
RESID 92 (N): N 119.006 119.006 119.274 -0.268
RESID 92 (N): HA 4.787 4.787 4.558 0.229
RESID 92 (N): C 174.284 174.284 173.961 0.323
RESID 92 (N): CA 53.198 53.198 54.620 -1.421
RESID 92 (N): CB 39.233 39.233 38.207 1.026
RESID 92 (N): H 8.203 8.203 8.447 -0.244
N HA C CA CB H
RESID 3 (E): 2.632 0.101 0.661 -0.402 0.458 0.355
RESID 4 (L): -0.721 -0.242 -1.171 0.178 1.729 0.711
RESID 5 (E): -0.443 -0.283 -1.070 0.271 0.469 -0.612
RESID 6 (T): -2.575 -0.231 -0.092 0.001 -0.003 -0.582
RESID 7 (A): 0.210 0.073 -0.245 0.540 -0.058 -0.881
RESID 8 (M): 0.822 -0.567 -0.968 3.279 3.541 0.049
RESID 9 (E): -3.258 -0.060 0.254 0.308 0.076 0.120
RESID 10 (T): -0.532 0.024 -0.935 -0.110 -0.541 -0.344
RESID 11 (L): -2.563 -0.379 -0.425 0.802 0.176 -0.067
RESID 12 (I): -0.675 0.275 -0.523 1.420 2.924 -1.000
RESID 13 (N): 1.554 0.066 0.688 -0.945 -0.504 0.270
RESID 14 (V): 0.191 0.076 0.037 -0.400 0.069 0.630
RESID 15 (F): -3.282 -0.506 0.254 0.045 -0.223 -2.114
RESID 16 (H): -3.236 0.153 -0.678 -2.248 -1.909 -1.344
RESID 17 (A): 0.253 0.171 ----- -1.015 -0.098 -0.306
RESID 18 (H): -3.338 0.119 ----- -1.964 1.667 -1.332
RESID 19 (S): ----- -0.208 ----- -2.094 -0.025 -----
RESID 20 (G): -0.826 ----- ----- -0.325 ----- -0.274
RESID 21 (K): ----- -0.111 ----- -0.541 -0.523 -----
RESID 22 (E): ----- -0.258 ----- 2.236 -0.234 -----
RESID 23 (G): 1.297 ----- ----- 1.779 ----- 0.610
RESID 24 (D): 3.372 -0.135 ----- 1.143 -0.630 0.693
RESID 25 (K): ----- 0.406 ----- -1.360 0.584 -----
RESID 26 (Y): 7.244 0.333 ----- 0.406 -0.380 0.437
RESID 27 (K): ----- 0.389 0.432 -0.644 0.062 -----
RESID 28 (L): -1.784 0.104 4.277 0.148 0.582 -0.363
RESID 29 (S): -1.969 0.349 0.461 -0.329 -0.044 -0.761
RESID 30 (K): 1.441 -0.344 0.079 3.404 0.516 -0.021
RESID 31 (K): -0.365 -0.012 0.649 -0.716 0.345 0.299
RESID 32 (E): 1.154 -0.181 ----- 1.409 -1.346 -0.020
RESID 33 (L): -0.365 0.131 -1.314 -1.125 -1.013 0.247
RESID 34 (K): 2.708 -0.346 -1.142 0.738 -0.370 1.029
RESID 35 (E): -2.249 -0.307 -0.274 0.283 -0.666 -0.108
RESID 36 (L): 0.283 -0.308 0.247 -0.037 0.587 -0.736
RESID 37 (L): -1.506 -0.320 ----- -0.272 0.226 0.459
RESID 38 (Q): -1.715 -0.268 -0.253 0.121 0.324 0.524
RESID 39 (T): -5.036 0.174 -0.196 -1.577 0.645 -0.228
RESID 40 (E): -2.507 0.075 0.010 -0.713 1.005 -0.180
RESID 41 (L): -2.507 0.385 0.073 -0.794 0.793 -0.113
RESID 42 (S): -2.882 -0.365 -0.177 -0.116 -0.233 -0.513
RESID 43 (G): -0.020 ----- 0.635 0.203 ----- -0.043
RESID 44 (F): 3.108 -0.123 -1.280 0.244 0.520 0.549
RESID 45 (L): -3.475 -0.624 0.932 -0.390 -0.921 -0.331
RESID 46 (D): -2.339 0.037 -0.765 -0.673 0.332 -0.796
RESID 47 (A): 0.212 0.066 1.348 -0.738 -0.070 -0.228
RESID 48 (Q): 0.565 -0.264 -1.031 -0.734 0.740 -0.323
RESID 49 (K): -2.103 -0.069 -0.684 -1.451 -0.364 -0.426
RESID 50 (D): -0.632 -0.218 0.825 0.648 -0.522 0.051
RESID 51 (V): 1.906 -0.213 1.222 1.050 -2.242 0.390
RESID 52 (D): 1.300 -0.019 ----- 0.890 0.100 -0.361
RESID 53 (A): -4.385 -0.147 -0.092 0.171 1.326 0.005
RESID 54 (V): -2.997 -0.192 0.172 -1.225 0.712 -0.785
RESID 55 (D): 0.941 -0.118 -0.579 0.283 0.966 0.446
RESID 56 (K): -4.426 -0.208 0.264 0.968 0.088 0.053
RESID 57 (V): -2.029 0.111 -0.555 -1.118 0.120 -1.595
RESID 58 (M): -1.488 0.179 2.035 -2.256 0.294 -0.800
RESID 59 (K): -1.017 0.119 ----- -0.103 0.882 0.760
RESID 60 (E): -0.102 -0.112 ----- -0.401 0.644 0.029
RESID 61 (L): -1.755 -0.061 -2.818 -1.754 -0.174 -0.087
RESID 62 (D): -1.353 0.081 -1.798 -1.441 0.447 -0.829
RESID 63 (E): 0.090 0.120 ----- -1.447 0.307 -1.009
RESID 64 (N): 2.034 0.091 -0.346 -0.039 -0.754 -0.518
RESID 65 (G): -0.069 ----- -0.458 2.183 ----- -0.026
RESID 66 (D): -3.276 0.409 0.714 -2.166 -0.051 0.314
RESID 67 (G): 2.245 ----- -0.361 -0.691 ----- 0.339
RESID 68 (E): -0.596 -0.330 0.973 0.331 0.342 0.669
RESID 69 (V): -1.965 -0.062 1.120 -0.248 -0.675 -0.012
RESID 70 (D): -5.500 0.064 -0.531 -0.934 -1.444 -0.142
RESID 71 (F): -0.812 -0.981 -0.601 0.806 0.046 0.238
RESID 72 (Q): -0.329 -0.165 -1.213 -0.410 -0.245 -0.797
RESID 73 (E): -0.826 0.448 ----- -4.017 2.398 0.041
RESID 74 (Y): ----- -0.042 ----- -0.414 -0.777 -----
RESID 75 (V): 3.903 -0.002 -0.006 -0.128 -0.396 0.160
RESID 76 (V): 3.061 -0.002 1.314 1.046 0.208 0.337
RESID 77 (L): 1.381 0.113 0.787 0.272 -0.414 -0.339
RESID 78 (V): 2.949 -0.286 2.388 1.087 0.423 0.405
RESID 79 (A): 1.584 0.052 0.021 0.717 -0.697 0.390
RESID 80 (A): -0.434 0.181 2.510 0.276 -0.452 -0.901
RESID 81 (L): 0.473 0.262 -1.506 -0.465 0.685 0.060
RESID 82 (T): 3.374 0.811 0.558 1.458 -0.616 0.151
RESID 83 (V): 1.756 0.045 0.445 1.921 0.626 -0.284
RESID 84 (A): -1.397 0.244 0.447 -0.140 -0.881 -0.713
RESID 85 (M): 4.021 -0.795 ----- 1.313 0.990 -0.022
RESID 86 (N): 0.517 -0.517 -0.471 1.451 1.681 -0.370
RESID 87 (N): -2.803 -0.185 -0.180 -0.665 -0.695 -0.221
RESID 88 (F): 1.348 0.200 -1.004 -2.148 1.112 -0.084
RESID 89 (F): -1.981 0.235 1.388 -3.013 1.677 0.431
RESID 90 (W): 0.498 0.046 -1.644 -0.411 0.195 0.953
RESID 91 (E): 2.303 0.296 -0.546 -0.706 0.054 -0.319
RESID 92 (N): -0.268 0.229 0.323 -1.421 1.026 -0.244
DATA CS_STAT_INFO N RMS: 2.330 ppm Count: 85 Average Difference: 0.386 +/- 2.311 ppm
DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 96 Average Difference: 0.022 +/- 0.282 ppm
DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 72 Average Difference: -0.005 +/- 1.080 ppm
DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 91 Average Difference: 0.152 +/- 1.246 ppm
DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 86 Average Difference: -0.172 +/- 0.917 ppm
DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 85 Average Difference: 0.142 +/- 0.579 ppm