For BMRB entry 17857:
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For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 115.473 3.225
RESID 2 (S): HA 4.691 4.691 4.688 0.003
RESID 2 (S): C 175.496 175.496 174.195 1.301
RESID 2 (S): CA 57.481 57.481 57.083 0.398
RESID 2 (S): CB 65.371 65.371 65.892 -0.521
RESID 2 (S): H 9.211 9.211 7.729 1.482
RESID 3 (E): N 122.860 122.860 120.422 2.438
RESID 3 (E): HA 4.115 4.115 4.092 0.023
RESID 3 (E): C 179.171 179.171 178.214 0.957
RESID 3 (E): CA 60.757 60.757 59.204 1.553
RESID 3 (E): CB 29.039 29.039 29.548 -0.509
RESID 3 (E): H 9.205 9.205 8.957 0.248
RESID 4 (L): N 120.718 120.718 120.625 0.093
RESID 4 (L): HA 4.036 4.036 4.069 -0.033
RESID 4 (L): C 178.360 178.360 178.276 0.084
RESID 4 (L): CA 57.911 57.911 57.282 0.629
RESID 4 (L): CB 42.362 42.362 42.134 0.228
RESID 4 (L): H 8.854 8.854 7.560 1.294
RESID 5 (E): N 118.542 118.542 118.380 0.162
RESID 5 (E): HA 3.255 3.255 3.943 -0.688
RESID 5 (E): C 179.204 179.204 179.204 0.000
RESID 5 (E): CA 59.817 59.817 59.499 0.318
RESID 5 (E): CB 29.203 29.203 29.620 -0.417
RESID 5 (E): H 7.791 7.791 7.865 -0.074
RESID 6 (T): N 115.783 115.783 113.714 2.069
RESID 6 (T): HA 4.017 4.017 4.135 -0.118
RESID 6 (T): C 176.807 176.807 175.943 0.864
RESID 6 (T): CA 66.668 66.668 64.406 2.262
RESID 6 (T): CB 68.763 68.763 68.764 -0.001
RESID 6 (T): H 8.371 8.371 8.035 0.336
RESID 7 (A): N 125.707 125.707 123.872 1.835
RESID 7 (A): HA 4.272 4.272 4.063 0.209
RESID 7 (A): C 179.856 179.856 179.537 0.319
RESID 7 (A): CA 55.702 55.702 55.159 0.543
RESID 7 (A): CB 18.230 18.230 18.353 -0.123
RESID 7 (A): H 8.267 8.267 7.557 0.710
RESID 8 (M): N 115.222 115.222 115.670 -0.448
RESID 8 (M): HA 4.858 4.858 4.444 0.414
RESID 8 (M): C 179.635 179.635 178.575 1.060
RESID 8 (M): CA 56.669 56.669 56.399 0.270
RESID 8 (M): CB 29.136 29.136 31.404 -2.268
RESID 8 (M): H 8.106 8.106 7.646 0.460
RESID 9 (E): N 120.456 120.456 119.260 1.196
RESID 9 (E): HA 4.115 4.115 4.173 -0.058
RESID 9 (E): C 179.531 179.531 179.255 0.276
RESID 9 (E): CA 60.631 60.631 59.147 1.484
RESID 9 (E): CB 28.977 28.977 28.954 0.023
RESID 9 (E): H 8.658 8.658 7.819 0.839
RESID 10 (T): N 118.547 118.547 115.650 2.897
RESID 10 (T): HA 4.116 4.116 4.475 -0.359
RESID 10 (T): C 175.942 175.942 176.076 -0.134
RESID 10 (T): CA 67.521 67.521 66.108 1.413
RESID 10 (T): CB 67.933 67.933 68.982 -1.049
RESID 10 (T): H 8.417 8.417 7.622 0.795
RESID 11 (L): N 121.715 121.715 122.728 -1.013
RESID 11 (L): HA 4.067 4.067 4.240 -0.173
RESID 11 (L): C 181.784 181.784 178.866 2.918
RESID 11 (L): CA 60.443 60.443 58.330 2.114
RESID 11 (L): CB 41.993 41.993 42.064 -0.071
RESID 11 (L): H 8.324 8.324 7.425 0.899
RESID 12 (I): N 121.081 121.081 119.118 1.963
RESID 12 (I): HA 3.564 3.564 3.848 -0.284
RESID 12 (I): C 176.221 176.221 176.941 -0.720
RESID 12 (I): CA 66.178 66.178 64.564 1.615
RESID 12 (I): CB 38.395 38.395 37.661 0.734
RESID 12 (I): H 8.419 8.419 8.007 0.412
RESID 13 (N): N 120.254 120.254 117.657 2.597
RESID 13 (N): HA 4.370 4.370 4.500 -0.130
RESID 13 (N): C 179.124 179.124 176.374 2.750
RESID 13 (N): CA 56.615 56.615 55.739 0.876
RESID 13 (N): CB 38.155 38.155 38.553 -0.398
RESID 13 (N): H 8.593 8.593 7.813 0.780
RESID 14 (V): N 121.599 121.599 118.128 3.471
RESID 14 (V): HA 3.856 3.856 3.723 0.133
RESID 14 (V): C 177.155 177.155 176.603 0.552
RESID 14 (V): CA 66.705 66.705 64.662 2.043
RESID 14 (V): CB 31.884 31.884 32.260 -0.375
RESID 14 (V): H 8.838 8.838 7.384 1.454
RESID 15 (F): N 120.139 120.139 122.487 -2.348
RESID 15 (F): HA 3.599 3.599 3.988 -0.389
RESID 15 (F): C 177.601 177.601 176.307 1.294
RESID 15 (F): CA 62.399 62.399 61.335 1.064
RESID 15 (F): CB 39.632 39.632 39.543 0.089
RESID 15 (F): H 7.456 7.456 7.619 -0.163
RESID 16 (H): N 118.175 118.175 116.979 1.196
RESID 16 (H): HA 5.143 5.143 4.153 0.990
RESID 16 (H): C 177.972 177.972 177.040 0.932
RESID 16 (H): CA 55.795 55.795 57.306 -1.511
RESID 16 (H): CB 30.327 30.327 28.508 1.819
RESID 16 (H): H 9.137 9.137 8.347 0.790
RESID 17 (A): N 121.734 121.734 123.164 -1.430
RESID 17 (A): HA 3.820 3.820 3.958 -0.138
RESID 17 (A): C 178.713 178.713 179.170 -0.457
RESID 17 (A): CA 54.617 54.617 54.785 -0.168
RESID 17 (A): CB 17.700 17.700 18.000 -0.300
RESID 17 (A): H 8.133 8.133 7.507 0.626
RESID 18 (H): N 113.408 113.408 114.908 -1.500
RESID 18 (H): HA 4.320 4.320 4.500 -0.180
RESID 18 (H): CA 57.837 57.837 57.048 0.789
RESID 18 (H): CB 32.648 32.648 29.143 3.505
RESID 18 (H): H 7.286 7.286 6.662 0.624
RESID 19 (S): N 120.877 120.877 115.679 5.198
RESID 19 (S): HA 4.124 4.124 3.987 0.137
RESID 19 (S): C 176.676 176.676 176.960 -0.284
RESID 19 (S): CA 60.979 60.979 61.786 -0.807
RESID 19 (S): CB 61.813 61.813 62.568 -0.755
RESID 19 (S): H 9.322 9.322 7.307 2.015
RESID 20 (G): N 107.206 107.206 108.670 -1.464
RESID 20 (G): C 174.913 174.913 175.429 -0.516
RESID 20 (G): CA 45.281 45.281 46.221 -0.940
RESID 20 (G): H 8.233 8.233 7.646 0.587
RESID 21 (K): N 118.717 118.717 121.167 -2.450
RESID 21 (K): HA 4.041 4.041 4.095 -0.054
RESID 21 (K): C 176.623 176.623 177.710 -1.087
RESID 21 (K): CA 58.185 58.185 58.696 -0.511
RESID 21 (K): CB 33.157 33.157 32.779 0.378
RESID 21 (K): H 7.333 7.333 7.559 -0.226
RESID 22 (E): N 116.257 116.257 119.020 -2.763
RESID 22 (E): HA 4.441 4.441 4.460 -0.019
RESID 22 (E): C 175.554 175.554 175.311 0.243
RESID 22 (E): CA 55.488 55.488 55.775 -0.287
RESID 22 (E): CB 31.892 31.892 31.702 0.190
RESID 22 (E): H 7.603 7.603 7.853 -0.250
RESID 23 (G): N 108.614 108.614 111.733 -3.119
RESID 23 (G): C 173.976 173.976 173.426 0.550
RESID 23 (G): CA 46.024 46.024 44.891 1.133
RESID 23 (G): H 8.261 8.261 8.500 -0.239
RESID 24 (D): N 124.252 124.252 122.165 2.087
RESID 24 (D): HA 4.559 4.559 4.830 -0.271
RESID 24 (D): C 177.376 177.376 176.710 0.666
RESID 24 (D): CA 53.824 53.824 54.056 -0.232
RESID 24 (D): CB 42.692 42.692 40.968 1.724
RESID 24 (D): H 8.313 8.313 8.361 -0.048
RESID 25 (K): N 125.006 125.006 118.537 6.469
RESID 25 (K): HA 4.137 4.137 3.799 0.338
RESID 25 (K): C 175.980 175.980 178.826 -2.846
RESID 25 (K): CA 57.436 57.436 59.327 -1.891
RESID 25 (K): CB 32.345 32.345 30.262 2.083
RESID 25 (K): H 8.327 8.327 7.715 0.612
RESID 26 (Y): N 117.300 117.300 117.355 -0.055
RESID 26 (Y): HA 5.086 5.086 4.344 0.742
RESID 26 (Y): C 175.592 175.592 176.223 -0.631
RESID 26 (Y): CA 57.552 57.552 60.363 -2.811
RESID 26 (Y): CB 38.052 38.052 38.678 -0.626
RESID 26 (Y): H 8.490 8.490 8.334 0.156
RESID 27 (K): N 117.820 117.820 114.091 3.729
RESID 27 (K): HA 5.503 5.503 4.908 0.595
RESID 27 (K): C 174.259 174.259 174.098 0.161
RESID 27 (K): CA 54.094 54.094 54.922 -0.828
RESID 27 (K): CB 37.626 37.626 36.682 0.944
RESID 27 (K): H 7.793 7.793 7.421 0.372
RESID 28 (L): N 120.282 120.282 119.571 0.711
RESID 28 (L): HA 4.748 4.748 4.687 0.061
RESID 28 (L): C 176.038 176.038 174.899 1.139
RESID 28 (L): CA 53.042 53.042 53.438 -0.396
RESID 28 (L): CB 46.382 46.382 45.905 0.477
RESID 28 (L): H 8.692 8.692 8.408 0.284
RESID 29 (S): N 119.669 119.669 117.278 2.391
RESID 29 (S): HA 5.121 5.121 4.744 0.377
RESID 29 (S): C 175.936 175.936 175.413 0.523
RESID 29 (S): CA 57.760 57.760 58.600 -0.840
RESID 29 (S): CB 64.689 64.689 64.516 0.173
RESID 29 (S): H 8.797 8.797 8.563 0.234
RESID 30 (K): N 124.194 124.194 121.790 2.404
RESID 30 (K): HA 3.861 3.861 4.206 -0.345
RESID 30 (K): C 178.523 178.523 178.438 0.085
RESID 30 (K): CA 61.591 61.591 58.914 2.677
RESID 30 (K): CB 32.004 32.004 32.478 -0.474
RESID 30 (K): H 8.842 8.842 8.117 0.725
RESID 31 (K): N 119.922 119.922 118.940 0.982
RESID 31 (K): HA 4.157 4.157 3.973 0.184
RESID 31 (K): C 179.293 179.293 179.154 0.139
RESID 31 (K): CA 59.426 59.426 59.393 0.033
RESID 31 (K): CB 32.586 32.586 31.717 0.869
RESID 31 (K): H 8.786 8.786 8.471 0.315
RESID 32 (Q): N 119.859 119.859 117.807 2.052
RESID 32 (Q): HA 4.117 4.117 4.092 0.025
RESID 32 (Q): C 179.272 179.272 177.939 1.333
RESID 32 (Q): CA 58.178 58.178 57.682 0.496
RESID 32 (Q): CB 28.820 28.820 28.854 -0.034
RESID 32 (Q): H 7.769 7.769 7.424 0.345
RESID 33 (L): N 122.146 122.146 120.523 1.623
RESID 33 (L): HA 4.045 4.045 3.950 0.095
RESID 33 (L): C 177.408 177.408 177.992 -0.584
RESID 33 (L): CA 57.335 57.335 58.396 -1.061
RESID 33 (L): CB 40.547 40.547 41.858 -1.312
RESID 33 (L): H 8.918 8.918 7.922 0.996
RESID 34 (K): N 120.726 120.726 118.246 2.480
RESID 34 (K): HA 3.626 3.626 3.857 -0.231
RESID 34 (K): C 177.675 177.675 178.891 -1.216
RESID 34 (K): CA 60.985 60.985 60.121 0.864
RESID 34 (K): CB 32.000 32.000 32.190 -0.190
RESID 34 (K): H 8.423 8.423 7.501 0.922
RESID 35 (E): N 116.999 116.999 119.078 -2.079
RESID 35 (E): HA 4.070 4.070 4.096 -0.026
RESID 35 (E): C 179.003 179.003 179.070 -0.067
RESID 35 (E): CA 59.502 59.502 59.190 0.312
RESID 35 (E): CB 29.395 29.395 29.267 0.128
RESID 35 (E): H 7.186 7.186 8.125 -0.939
RESID 36 (L): N 122.908 122.908 121.659 1.249
RESID 36 (L): HA 3.713 3.713 3.945 -0.232
RESID 36 (L): C 178.810 178.810 178.296 0.514
RESID 36 (L): CA 59.433 59.433 58.068 1.365
RESID 36 (L): CB 42.303 42.303 41.543 0.760
RESID 36 (L): H 8.141 8.141 8.628 -0.487
RESID 37 (L): N 119.746 119.746 118.697 1.049
RESID 37 (L): HA 3.689 3.689 3.883 -0.194
RESID 37 (L): C 178.128 178.128 178.782 -0.654
RESID 37 (L): CA 58.416 58.416 58.238 0.178
RESID 37 (L): CB 41.523 41.523 41.678 -0.155
RESID 37 (L): H 8.772 8.772 7.537 1.235
RESID 38 (Q): N 113.312 113.312 117.990 -4.678
RESID 38 (Q): HA 3.767 3.767 4.058 -0.291
RESID 38 (Q): C 177.536 177.536 178.454 -0.918
RESID 38 (Q): CA 58.786 58.786 58.663 0.123
RESID 38 (Q): CB 29.014 29.014 28.612 0.402
RESID 38 (Q): H 8.082 8.082 7.754 0.328
RESID 39 (T): N 109.779 109.779 114.615 -4.836
RESID 39 (T): HA 4.312 4.312 3.994 0.318
RESID 39 (T): C 176.802 176.802 175.864 0.938
RESID 39 (T): CA 64.576 64.576 65.429 -0.853
RESID 39 (T): CB 69.847 69.847 68.529 1.318
RESID 39 (T): H 7.683 7.683 8.550 -0.867
RESID 40 (E): N 118.440 118.440 119.170 -0.730
RESID 40 (E): HA 4.716 4.716 4.331 0.385
RESID 40 (E): C 177.106 177.106 178.119 -1.013
RESID 40 (E): CA 56.922 56.922 57.471 -0.549
RESID 40 (E): CB 30.262 30.262 30.150 0.112
RESID 40 (E): H 8.971 8.971 7.738 1.233
RESID 41 (L): N 119.219 119.219 120.421 -1.202
RESID 41 (L): HA 5.128 5.128 4.272 0.856
RESID 41 (L): C 177.669 177.669 177.401 0.268
RESID 41 (L): CA 53.300 53.300 56.112 -2.812
RESID 41 (L): CB 42.208 42.208 42.718 -0.510
RESID 41 (L): H 7.733 7.733 8.456 -0.723
RESID 42 (S): N 112.897 112.897 112.096 0.801
RESID 42 (S): HA 3.880 3.880 4.282 -0.402
RESID 42 (S): C 176.429 176.429 174.263 2.166
RESID 42 (S): CA 61.867 61.867 58.821 3.046
RESID 42 (S): CB 62.864 62.864 62.608 0.257
RESID 42 (S): H 6.915 6.915 8.315 -1.400
RESID 43 (G): N 114.357 114.357 105.919 8.438
RESID 43 (G): C 178.051 178.051 175.198 2.853
RESID 43 (G): CA 46.844 46.844 45.651 1.193
RESID 43 (G): H 9.244 9.244 8.019 1.225
RESID 44 (F): N 124.297 124.297 121.181 3.116
RESID 44 (F): HA 4.593 4.593 4.320 0.273
RESID 44 (F): C 178.168 178.168 176.741 1.427
RESID 44 (F): CA 57.510 57.510 59.831 -2.321
RESID 44 (F): CB 36.143 36.143 38.413 -2.270
RESID 44 (F): H 8.273 8.273 8.062 0.211
RESID 45 (L): N 116.097 116.097 113.950 2.147
RESID 45 (L): HA 4.176 4.176 4.485 -0.309
RESID 45 (L): C 179.069 179.069 176.475 2.594
RESID 45 (L): CA 57.580 57.580 55.924 1.656
RESID 45 (L): CB 41.377 41.377 40.758 0.619
RESID 45 (L): H 8.559 8.559 7.934 0.625
RESID 46 (D): N 119.849 119.849 119.676 0.173
RESID 46 (D): HA 4.713 4.713 4.659 0.054
RESID 46 (D): C 176.152 176.152 175.830 0.322
RESID 46 (D): CA 55.845 55.845 54.856 0.989
RESID 46 (D): CB 41.640 41.640 40.220 1.420
RESID 46 (D): H 7.707 7.707 7.865 -0.158
RESID 47 (A): N 124.027 124.027 120.154 3.873
RESID 47 (A): HA 4.608 4.608 4.591 0.017
RESID 47 (A): C 176.271 176.271 176.403 -0.132
RESID 47 (A): CA 50.721 50.721 52.181 -1.460
RESID 47 (A): CB 18.985 18.985 20.160 -1.175
RESID 47 (A): H 7.710 7.710 7.236 0.474
RESID 48 (Q): N 117.138 117.138 117.287 -0.149
RESID 48 (Q): HA 4.115 4.115 3.963 0.152
RESID 48 (Q): C 175.907 175.907 175.801 0.106
RESID 48 (Q): CA 57.074 57.074 56.182 0.892
RESID 48 (Q): CB 30.504 30.504 26.793 3.711
RESID 48 (Q): H 7.562 7.562 8.444 -0.882
RESID 49 (K): N 121.265 121.265 117.305 3.960
RESID 49 (K): HA 4.149 4.149 4.073 0.076
RESID 49 (K): C 176.157 176.157 176.781 -0.624
RESID 49 (K): CA 56.337 56.337 57.826 -1.489
RESID 49 (K): CB 31.231 31.231 32.520 -1.289
RESID 49 (K): H 7.974 7.974 8.264 -0.290
RESID 50 (D): N 119.019 119.019 118.456 0.563
RESID 50 (D): HA 4.682 4.682 4.567 0.115
RESID 50 (D): C 175.466 175.466 176.054 -0.588
RESID 50 (D): CA 51.810 51.810 54.295 -2.485
RESID 50 (D): CB 39.955 39.955 42.642 -2.687
RESID 50 (D): H 7.523 7.523 7.567 -0.044
RESID 51 (V): N 121.906 121.906 118.399 3.507
RESID 51 (V): HA 3.861 3.861 4.173 -0.312
RESID 51 (V): C 178.158 178.158 175.967 2.191
RESID 51 (V): CA 64.804 64.804 63.283 1.521
RESID 51 (V): CB 31.831 31.831 33.102 -1.271
RESID 51 (V): H 7.618 7.618 7.901 -0.283
RESID 52 (D): N 119.692 119.692 121.265 -1.573
RESID 52 (D): HA 4.359 4.359 4.357 0.002
RESID 52 (D): C 178.427 178.427 177.868 0.559
RESID 52 (D): CA 57.359 57.359 57.533 -0.174
RESID 52 (D): CB 40.921 40.921 40.104 0.817
RESID 52 (D): H 8.081 8.081 8.690 -0.609
RESID 53 (A): N 122.046 122.046 121.527 0.519
RESID 53 (A): HA 4.020 4.020 4.164 -0.144
RESID 53 (A): C 180.602 180.602 179.003 1.599
RESID 53 (A): CA 54.730 54.730 54.617 0.113
RESID 53 (A): CB 18.867 18.867 18.462 0.405
RESID 53 (A): H 7.538 7.538 8.468 -0.930
RESID 54 (V): N 117.817 117.817 116.814 1.003
RESID 54 (V): HA 3.350 3.350 3.717 -0.367
RESID 54 (V): C 177.718 177.718 177.363 0.355
RESID 54 (V): CA 66.667 66.667 64.958 1.709
RESID 54 (V): CB 31.715 31.715 31.165 0.550
RESID 54 (V): H 7.286 7.286 7.770 -0.484
RESID 55 (D): N 119.601 119.601 120.732 -1.131
RESID 55 (D): HA 4.287 4.287 4.461 -0.174
RESID 55 (D): C 178.508 178.508 178.163 0.345
RESID 55 (D): CA 57.618 57.618 57.064 0.554
RESID 55 (D): CB 41.227 41.227 40.881 0.346
RESID 55 (D): H 8.456 8.456 8.077 0.379
RESID 56 (K): N 117.890 117.890 120.664 -2.774
RESID 56 (K): HA 3.935 3.935 3.985 -0.050
RESID 56 (K): C 179.509 179.509 178.863 0.646
RESID 56 (K): CA 59.889 59.889 59.746 0.143
RESID 56 (K): CB 32.520 32.520 32.468 0.053
RESID 56 (K): H 7.921 7.921 7.425 0.496
RESID 57 (V): N 119.196 119.196 118.719 0.477
RESID 57 (V): HA 3.722 3.722 3.646 0.076
RESID 57 (V): C 177.928 177.928 177.482 0.446
RESID 57 (V): CA 66.218 66.218 65.732 0.486
RESID 57 (V): CB 32.331 32.331 31.917 0.414
RESID 57 (V): H 7.292 7.292 7.439 -0.147
RESID 58 (M): N 115.902 115.902 118.338 -2.436
RESID 58 (M): HA 4.128 4.128 4.224 -0.096
RESID 58 (M): C 178.952 178.952 177.510 1.442
RESID 58 (M): CA 57.582 57.582 57.122 0.460
RESID 58 (M): CB 31.511 31.511 32.352 -0.841
RESID 58 (M): H 8.313 8.313 7.464 0.849
RESID 59 (K): N 118.845 118.845 121.009 -2.164
RESID 59 (K): HA 4.072 4.072 3.869 0.203
RESID 59 (K): C 179.149 179.149 178.385 0.764
RESID 59 (K): CA 59.160 59.160 59.921 -0.761
RESID 59 (K): CB 32.545 32.545 32.068 0.477
RESID 59 (K): H 8.563 8.563 8.547 0.016
RESID 60 (E): N 119.868 119.868 119.059 0.809
RESID 60 (E): HA 4.032 4.032 4.050 -0.018
RESID 60 (E): C 179.083 179.083 178.651 0.432
RESID 60 (E): CA 59.766 59.766 59.486 0.280
RESID 60 (E): CB 28.757 28.757 29.495 -0.738
RESID 60 (E): H 7.467 7.467 7.778 -0.311
RESID 61 (L): N 116.866 116.866 117.865 -0.999
RESID 61 (L): HA 3.967 3.967 4.022 -0.055
RESID 61 (L): C 177.870 177.870 178.703 -0.833
RESID 61 (L): CA 57.251 57.251 56.837 0.414
RESID 61 (L): CB 40.770 40.770 41.927 -1.157
RESID 61 (L): H 7.597 7.597 7.491 0.106
RESID 62 (D): N 115.773 115.773 118.125 -2.352
RESID 62 (D): HA 4.487 4.487 4.376 0.111
RESID 62 (D): C 178.871 178.871 178.390 0.481
RESID 62 (D): CA 56.121 56.121 56.934 -0.813
RESID 62 (D): CB 41.826 41.826 41.210 0.616
RESID 62 (D): H 7.509 7.509 7.557 -0.048
RESID 63 (E): N 119.120 119.120 118.640 0.480
RESID 63 (E): HA 4.131 4.131 4.184 -0.053
RESID 63 (E): C 176.937 176.937 177.158 -0.221
RESID 63 (E): CA 58.053 58.053 58.497 -0.444
RESID 63 (E): CB 30.119 30.119 30.480 -0.361
RESID 63 (E): H 8.068 8.068 8.224 -0.156
RESID 64 (N): N 117.779 117.779 115.981 1.798
RESID 64 (N): HA 5.122 5.122 4.893 0.229
RESID 64 (N): C 176.299 176.299 174.760 1.539
RESID 64 (N): CA 52.221 52.221 52.558 -0.337
RESID 64 (N): CB 38.943 38.943 40.156 -1.212
RESID 64 (N): H 7.719 7.719 7.833 -0.114
RESID 65 (G): N 106.860 106.860 108.893 -2.033
RESID 65 (G): C 174.113 174.113 173.101 1.012
RESID 65 (G): CA 47.965 47.965 44.735 3.230
RESID 65 (G): H 7.705 7.705 8.666 -0.961
RESID 66 (D): N 115.761 115.761 120.754 -4.993
RESID 66 (D): HA 4.837 4.837 4.872 -0.035
RESID 66 (D): C 177.865 177.865 175.799 2.066
RESID 66 (D): CA 54.199 54.199 53.546 0.653
RESID 66 (D): CB 40.784 40.784 41.139 -0.355
RESID 66 (D): H 8.266 8.266 7.645 0.621
RESID 67 (G): N 109.034 109.034 110.469 -1.435
RESID 67 (G): C 172.364 172.364 171.705 0.659
RESID 67 (G): CA 45.136 45.136 45.355 -0.219
RESID 67 (G): H 8.237 8.237 7.863 0.374
RESID 68 (E): N 117.964 117.964 119.431 -1.467
RESID 68 (E): HA 5.169 5.169 5.124 0.045
RESID 68 (E): C 176.201 176.201 175.904 0.297
RESID 68 (E): CA 55.328 55.328 55.300 0.028
RESID 68 (E): CB 33.900 33.900 33.822 0.079
RESID 68 (E): H 8.415 8.415 8.390 0.025
RESID 69 (V): N 116.232 116.232 117.844 -1.612
RESID 69 (V): HA 4.901 4.901 4.657 0.244
RESID 69 (V): C 174.378 174.378 175.625 -1.247
RESID 69 (V): CA 59.551 59.551 60.196 -0.645
RESID 69 (V): CB 35.098 35.098 33.058 2.040
RESID 69 (V): H 9.134 9.134 9.000 0.134
RESID 70 (D): N 121.337 121.337 116.440 4.897
RESID 70 (D): HA 5.531 5.531 4.833 0.698
RESID 70 (D): C 176.081 176.081 176.164 -0.083
RESID 70 (D): CA 51.315 51.315 52.548 -1.233
RESID 70 (D): CB 42.873 42.873 40.922 1.951
RESID 70 (D): H 8.233 8.233 8.565 -0.332
RESID 71 (F): N 119.131 119.131 120.425 -1.294
RESID 71 (F): HA 3.449 3.449 3.689 -0.240
RESID 71 (F): C 176.693 176.693 175.649 1.044
RESID 71 (F): CA 61.576 61.576 61.937 -0.361
RESID 71 (F): CB 40.468 40.468 37.804 2.664
RESID 71 (F): H 9.370 9.370 8.108 1.262
RESID 72 (Q): N 116.462 116.462 117.941 -1.479
RESID 72 (Q): HA 3.438 3.438 3.778 -0.340
RESID 72 (Q): C 177.396 177.396 178.444 -1.048
RESID 72 (Q): CA 60.767 60.767 58.940 1.827
RESID 72 (Q): CB 28.783 28.783 28.533 0.250
RESID 72 (Q): H 8.096 8.096 8.748 -0.652
RESID 73 (E): N 119.541 119.541 117.924 1.617
RESID 73 (E): HA 3.987 3.987 4.146 -0.159
RESID 73 (E): C 178.861 178.861 178.559 0.302
RESID 73 (E): CA 59.279 59.279 57.971 1.308
RESID 73 (E): CB 30.306 30.306 30.110 0.196
RESID 73 (E): H 8.139 8.139 8.435 -0.296
RESID 74 (Y): N 122.065 122.065 120.525 1.540
RESID 74 (Y): HA 4.322 4.322 4.412 -0.090
RESID 74 (Y): C 175.562 175.562 177.020 -1.458
RESID 74 (Y): CA 60.327 60.327 60.984 -0.658
RESID 74 (Y): CB 36.867 36.867 39.419 -2.552
RESID 74 (Y): H 8.157 8.157 7.975 0.182
RESID 75 (V): N 119.872 119.872 117.626 2.246
RESID 75 (V): HA 2.670 2.670 3.386 -0.716
RESID 75 (V): C 177.425 177.425 177.305 0.120
RESID 75 (V): CA 67.001 67.001 65.246 1.754
RESID 75 (V): CB 30.701 30.701 30.782 -0.081
RESID 75 (V): H 7.915 7.915 8.326 -0.411
RESID 76 (V): N 119.169 119.169 119.828 -0.659
RESID 76 (V): HA 3.350 3.350 3.659 -0.309
RESID 76 (V): C 178.933 178.933 177.439 1.494
RESID 76 (V): CA 66.800 66.800 65.417 1.383
RESID 76 (V): CB 31.600 31.600 31.423 0.177
RESID 76 (V): H 7.545 7.545 7.372 0.173
RESID 77 (L): N 121.356 121.356 119.251 2.105
RESID 77 (L): HA 4.179 4.179 3.899 0.280
RESID 77 (L): C 179.226 179.226 178.699 0.527
RESID 77 (L): CA 58.273 58.273 57.692 0.581
RESID 77 (L): CB 41.992 41.992 41.707 0.285
RESID 77 (L): H 7.789 7.789 7.212 0.577
RESID 78 (V): N 119.358 119.358 117.787 1.571
RESID 78 (V): HA 3.453 3.453 3.509 -0.056
RESID 78 (V): C 180.653 180.653 176.896 3.757
RESID 78 (V): CA 67.253 67.253 65.750 1.503
RESID 78 (V): CB 31.392 31.392 31.385 0.007
RESID 78 (V): H 8.350 8.350 7.290 1.060
RESID 79 (A): N 125.018 125.018 118.916 6.102
RESID 79 (A): HA 4.038 4.038 4.148 -0.110
RESID 79 (A): C 178.321 178.321 178.154 0.167
RESID 79 (A): CA 56.081 56.081 53.280 2.801
RESID 79 (A): CB 18.289 18.289 18.504 -0.215
RESID 79 (A): H 9.009 9.009 7.197 1.812
RESID 80 (A): N 121.933 121.933 123.357 -1.424
RESID 80 (A): HA 4.003 4.003 4.023 -0.020
RESID 80 (A): C 181.548 181.548 179.197 2.351
RESID 80 (A): CA 55.419 55.419 54.940 0.479
RESID 80 (A): CB 17.669 17.669 18.143 -0.474
RESID 80 (A): H 8.311 8.311 7.461 0.850
RESID 81 (L): N 117.563 117.563 115.246 2.317
RESID 81 (L): HA 4.033 4.033 3.975 0.058
RESID 81 (L): C 178.536 178.536 178.509 0.027
RESID 81 (L): CA 57.663 57.663 57.251 0.412
RESID 81 (L): CB 41.953 41.953 41.025 0.928
RESID 81 (L): H 8.056 8.056 7.485 0.571
RESID 82 (T): N 117.473 117.473 117.158 0.315
RESID 82 (T): HA 3.669 3.669 3.171 0.498
RESID 82 (T): C 176.658 176.658 176.205 0.453
RESID 82 (T): CA 68.836 68.836 66.543 2.293
RESID 82 (T): CB 67.515 67.515 68.323 -0.808
RESID 82 (T): H 8.299 8.299 7.242 1.057
RESID 83 (V): N 121.111 121.111 119.928 1.183
RESID 83 (V): HA 3.126 3.126 3.775 -0.649
RESID 83 (V): C 176.323 176.323 176.856 -0.533
RESID 83 (V): CA 65.247 65.247 65.641 -0.394
RESID 83 (V): CB 31.022 31.022 31.320 -0.298
RESID 83 (V): H 7.953 7.953 7.373 0.580
RESID 84 (A): N 117.068 117.068 120.143 -3.075
RESID 84 (A): HA 4.573 4.573 4.105 0.468
RESID 84 (A): C 177.919 177.919 178.492 -0.573
RESID 84 (A): CA 54.020 54.020 54.707 -0.687
RESID 84 (A): CB 20.943 20.943 18.904 2.039
RESID 84 (A): H 7.105 7.105 7.346 -0.241
RESID 85 (C): N 112.195 112.195 113.889 -1.694
RESID 85 (C): HA 4.540 4.540 4.501 0.039
RESID 85 (C): C 173.282 173.282 175.123 -1.841
RESID 85 (C): CA 60.342 60.342 60.112 0.230
RESID 85 (C): CB 32.440 32.440 28.834 3.607
RESID 85 (C): H 7.371 7.371 7.501 -0.130
RESID 86 (N): N 118.815 118.815 120.359 -1.544
RESID 86 (N): HA 4.497 4.497 4.629 -0.132
RESID 86 (N): CA 54.737 54.737 54.723 0.014
RESID 86 (N): CB 42.130 42.130 39.252 2.878
RESID 86 (N): H 8.347 8.347 8.309 0.038
RESID 87 (N): HA 4.325 4.325 5.166 -0.841
RESID 87 (N): C 176.216 176.216 173.914 2.302
RESID 87 (N): CA 56.570 56.570 52.406 4.164
RESID 87 (N): CB 38.479 38.479 39.173 -0.694
RESID 88 (F): N 120.522 120.522 124.032 -3.510
RESID 88 (F): HA 4.097 4.097 4.462 -0.365
RESID 88 (F): C 176.803 176.803 176.154 0.649
RESID 88 (F): CA 61.023 61.023 60.280 0.743
RESID 88 (F): CB 39.682 39.682 40.164 -0.482
RESID 88 (F): H 8.642 8.642 8.637 0.005
RESID 89 (F): N 112.727 112.727 117.080 -4.353
RESID 89 (F): HA 3.803 3.803 4.077 -0.274
RESID 89 (F): C 173.691 173.691 176.921 -3.230
RESID 89 (F): CA 59.208 59.208 60.516 -1.308
RESID 89 (F): CB 39.029 39.029 38.995 0.034
RESID 89 (F): H 7.408 7.408 8.309 -0.901
RESID 90 (W): N 118.731 118.731 118.782 -0.051
RESID 90 (W): HA 4.590 4.590 4.453 0.137
RESID 90 (W): C 175.269 175.269 176.134 -0.865
RESID 90 (W): CA 56.840 56.840 58.392 -1.552
RESID 90 (W): CB 31.400 31.400 29.675 1.725
RESID 90 (W): H 7.359 7.359 7.766 -0.407
RESID 91 (E): N 121.302 121.302 116.546 4.756
RESID 91 (E): HA 4.342 4.342 4.401 -0.059
RESID 91 (E): C 176.081 176.081 174.787 1.294
RESID 91 (E): CA 56.857 56.857 55.268 1.589
RESID 91 (E): CB 30.548 30.548 31.502 -0.954
RESID 91 (E): H 7.766 7.766 7.794 -0.028
RESID 92 (N): N 120.522 120.522 122.124 -1.602
RESID 92 (N): HA 4.767 4.767 4.494 0.273
RESID 92 (N): C 174.283 174.283 175.675 -1.392
RESID 92 (N): CA 53.407 53.407 54.625 -1.218
RESID 92 (N): CB 39.276 39.276 39.044 0.232
RESID 92 (N): H 8.462 8.462 8.473 -0.011
N HA C CA CB H
RESID 3 (E): 2.438 0.023 0.957 1.553 -0.509 0.248
RESID 4 (L): 0.093 -0.033 0.084 0.629 0.228 1.294
RESID 5 (E): 0.162 -0.688 0.000 0.318 -0.417 -0.074
RESID 6 (T): 2.069 -0.118 0.864 2.262 -0.001 0.336
RESID 7 (A): 1.835 0.209 0.319 0.543 -0.123 0.710
RESID 8 (M): -0.448 0.414 1.060 0.270 -2.268 0.460
RESID 9 (E): 1.196 -0.058 0.276 1.484 0.023 0.839
RESID 10 (T): 2.897 -0.359 -0.134 1.413 -1.049 0.795
RESID 11 (L): -1.013 -0.173 2.918 2.114 -0.071 0.899
RESID 12 (I): 1.963 -0.284 -0.720 1.615 0.734 0.412
RESID 13 (N): 2.597 -0.130 2.750 0.876 -0.398 0.780
RESID 14 (V): 3.471 0.133 0.552 2.043 -0.375 1.454
RESID 15 (F): -2.348 -0.389 1.294 1.064 0.089 -0.163
RESID 16 (H): 1.196 0.990 0.932 -1.511 1.819 0.790
RESID 17 (A): -1.430 -0.138 -0.457 -0.168 -0.300 0.626
RESID 18 (H): -1.500 -0.180 ----- 0.789 3.505 0.624
RESID 19 (S): 5.198 0.137 -0.284 -0.807 -0.755 2.015
RESID 20 (G): -1.464 ----- -0.516 -0.940 ----- 0.587
RESID 21 (K): -2.450 -0.054 -1.087 -0.511 0.378 -0.226
RESID 22 (E): -2.763 -0.019 0.243 -0.287 0.190 -0.250
RESID 23 (G): -3.119 ----- 0.550 1.133 ----- -0.239
RESID 24 (D): 2.087 -0.271 0.666 -0.232 1.724 -0.048
RESID 25 (K): 6.469 0.338 -2.846 -1.891 2.083 0.612
RESID 26 (Y): -0.055 0.742 -0.631 -2.811 -0.626 0.156
RESID 27 (K): 3.729 0.595 0.161 -0.828 0.944 0.372
RESID 28 (L): 0.711 0.061 1.139 -0.396 0.477 0.284
RESID 29 (S): 2.391 0.377 0.523 -0.840 0.173 0.234
RESID 30 (K): 2.404 -0.345 0.085 2.677 -0.474 0.725
RESID 31 (K): 0.982 0.184 0.139 0.033 0.869 0.315
RESID 32 (Q): 2.052 0.025 1.333 0.496 -0.034 0.345
RESID 33 (L): 1.623 0.095 -0.584 -1.061 -1.312 0.996
RESID 34 (K): 2.480 -0.231 -1.216 0.864 -0.190 0.922
RESID 35 (E): -2.079 -0.026 -0.067 0.312 0.128 -0.939
RESID 36 (L): 1.249 -0.232 0.514 1.365 0.760 -0.487
RESID 37 (L): 1.049 -0.194 -0.654 0.178 -0.155 1.235
RESID 38 (Q): -4.678 -0.291 -0.918 0.123 0.402 0.328
RESID 39 (T): -4.836 0.318 0.938 -0.853 1.318 -0.867
RESID 40 (E): -0.730 0.385 -1.013 -0.549 0.112 1.233
RESID 41 (L): -1.202 0.856 0.268 -2.812 -0.510 -0.723
RESID 42 (S): 0.801 -0.402 2.166 3.046 0.257 -1.400
RESID 43 (G): 8.438 ----- 2.853 1.193 ----- 1.225
RESID 44 (F): 3.116 0.273 1.427 -2.321 -2.270 0.211
RESID 45 (L): 2.147 -0.309 2.594 1.656 0.619 0.625
RESID 46 (D): 0.173 0.054 0.322 0.989 1.420 -0.158
RESID 47 (A): 3.873 0.017 -0.132 -1.460 -1.175 0.474
RESID 48 (Q): -0.149 0.152 0.106 0.892 3.711 -0.882
RESID 49 (K): 3.960 0.076 -0.624 -1.489 -1.289 -0.290
RESID 50 (D): 0.563 0.115 -0.588 -2.485 -2.687 -0.044
RESID 51 (V): 3.507 -0.312 2.191 1.521 -1.271 -0.283
RESID 52 (D): -1.573 0.002 0.559 -0.174 0.817 -0.609
RESID 53 (A): 0.519 -0.144 1.599 0.113 0.405 -0.930
RESID 54 (V): 1.003 -0.367 0.355 1.709 0.550 -0.484
RESID 55 (D): -1.131 -0.174 0.345 0.554 0.346 0.379
RESID 56 (K): -2.774 -0.050 0.646 0.143 0.053 0.496
RESID 57 (V): 0.477 0.076 0.446 0.486 0.414 -0.147
RESID 58 (M): -2.436 -0.096 1.442 0.460 -0.841 0.849
RESID 59 (K): -2.164 0.203 0.764 -0.761 0.477 0.016
RESID 60 (E): 0.809 -0.018 0.432 0.280 -0.738 -0.311
RESID 61 (L): -0.999 -0.055 -0.833 0.414 -1.157 0.106
RESID 62 (D): -2.352 0.111 0.481 -0.813 0.616 -0.048
RESID 63 (E): 0.480 -0.053 -0.221 -0.444 -0.361 -0.156
RESID 64 (N): 1.798 0.229 1.539 -0.337 -1.212 -0.114
RESID 65 (G): -2.033 ----- 1.012 3.230 ----- -0.961
RESID 66 (D): -4.993 -0.035 2.066 0.653 -0.355 0.621
RESID 67 (G): -1.435 ----- 0.659 -0.219 ----- 0.374
RESID 68 (E): -1.467 0.045 0.297 0.028 0.079 0.025
RESID 69 (V): -1.612 0.244 -1.247 -0.645 2.040 0.134
RESID 70 (D): 4.897 0.698 -0.083 -1.233 1.951 -0.332
RESID 71 (F): -1.294 -0.240 1.044 -0.361 2.664 1.262
RESID 72 (Q): -1.479 -0.340 -1.048 1.827 0.250 -0.652
RESID 73 (E): 1.617 -0.159 0.302 1.308 0.196 -0.296
RESID 74 (Y): 1.540 -0.090 -1.458 -0.658 -2.552 0.182
RESID 75 (V): 2.246 -0.716 0.120 1.754 -0.081 -0.411
RESID 76 (V): -0.659 -0.309 1.494 1.383 0.177 0.173
RESID 77 (L): 2.105 0.280 0.527 0.581 0.285 0.577
RESID 78 (V): 1.571 -0.056 3.757 1.503 0.007 1.060
RESID 79 (A): 6.102 -0.110 0.167 2.801 -0.215 1.812
RESID 80 (A): -1.424 -0.020 2.351 0.479 -0.474 0.850
RESID 81 (L): 2.317 0.058 0.027 0.412 0.928 0.571
RESID 82 (T): 0.315 0.498 0.453 2.293 -0.808 1.057
RESID 83 (V): 1.183 -0.649 -0.533 -0.394 -0.298 0.580
RESID 84 (A): -3.075 0.468 -0.573 -0.687 2.039 -0.241
RESID 85 (C): -1.694 0.039 -1.841 0.230 3.607 -0.130
RESID 86 (N): -1.544 -0.132 ----- 0.014 2.878 0.038
RESID 87 (N): ----- -0.841 2.302 4.164 -0.694 -----
RESID 88 (F): -3.510 -0.365 0.649 0.743 -0.482 0.005
RESID 89 (F): -4.353 -0.274 -3.230 -1.308 0.034 -0.901
RESID 90 (W): -0.051 0.137 -0.865 -1.552 1.725 -0.407
RESID 91 (E): 4.756 -0.059 1.294 1.589 -0.954 -0.028
RESID 92 (N): -1.602 0.273 -1.392 -1.218 0.232 -0.011
DATA CS_STAT_INFO N RMS: 2.633 ppm Count: 90 Average Difference: -0.444 +/- 2.610 ppm
DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 96 Average Difference: 0.001 +/- 0.312 ppm
DATA CS_STAT_INFO C RMS: 1.253 ppm Count: 89 Average Difference: -0.369 +/- 1.204 ppm
DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 91 Average Difference: -0.307 +/- 1.341 ppm
DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 86 Average Difference: -0.171 +/- 1.235 ppm
DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 90 Average Difference: -0.240 +/- 0.666 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 115.162 3.536
RESID 2 (S): HA 4.691 4.691 4.690 0.001
RESID 2 (S): C 175.496 175.496 176.195 -0.699
RESID 2 (S): CA 57.481 57.481 56.778 0.703
RESID 2 (S): CB 65.371 65.371 64.792 0.579
RESID 2 (S): H 9.211 9.211 8.566 0.645
RESID 3 (E): N 122.860 122.860 124.918 -2.058
RESID 3 (E): HA 4.115 4.115 4.070 0.045
RESID 3 (E): C 179.171 179.171 177.930 1.241
RESID 3 (E): CA 60.757 60.757 59.179 1.578
RESID 3 (E): CB 29.039 29.039 29.680 -0.641
RESID 3 (E): H 9.205 9.205 9.010 0.195
RESID 4 (L): N 120.718 120.718 119.608 1.110
RESID 4 (L): HA 4.036 4.036 4.104 -0.068
RESID 4 (L): C 178.360 178.360 178.177 0.183
RESID 4 (L): CA 57.911 57.911 57.740 0.171
RESID 4 (L): CB 42.362 42.362 42.036 0.326
RESID 4 (L): H 8.854 8.854 7.891 0.963
RESID 5 (E): N 118.542 118.542 118.006 0.536
RESID 5 (E): HA 3.255 3.255 3.996 -0.741
RESID 5 (E): C 179.204 179.204 179.028 0.176
RESID 5 (E): CA 59.817 59.817 59.673 0.144
RESID 5 (E): CB 29.203 29.203 29.250 -0.047
RESID 5 (E): H 7.791 7.791 7.602 0.189
RESID 6 (T): N 115.783 115.783 113.857 1.926
RESID 6 (T): HA 4.017 4.017 4.415 -0.398
RESID 6 (T): C 176.807 176.807 175.976 0.831
RESID 6 (T): CA 66.668 66.668 64.134 2.534
RESID 6 (T): CB 68.763 68.763 68.743 0.020
RESID 6 (T): H 8.371 8.371 7.589 0.782
RESID 7 (A): N 125.707 125.707 124.803 0.904
RESID 7 (A): HA 4.272 4.272 4.039 0.233
RESID 7 (A): C 179.856 179.856 179.741 0.115
RESID 7 (A): CA 55.702 55.702 55.295 0.407
RESID 7 (A): CB 18.230 18.230 18.263 -0.033
RESID 7 (A): H 8.267 8.267 7.886 0.381
RESID 8 (M): N 115.222 115.222 115.687 -0.465
RESID 8 (M): HA 4.858 4.858 4.407 0.451
RESID 8 (M): C 179.635 179.635 178.610 1.025
RESID 8 (M): CA 56.669 56.669 56.737 -0.068
RESID 8 (M): CB 29.136 29.136 31.585 -2.449
RESID 8 (M): H 8.106 8.106 7.697 0.409
RESID 9 (E): N 120.456 120.456 119.704 0.752
RESID 9 (E): HA 4.115 4.115 4.076 0.039
RESID 9 (E): C 179.531 179.531 179.372 0.159
RESID 9 (E): CA 60.631 60.631 59.545 1.086
RESID 9 (E): CB 28.977 28.977 29.281 -0.304
RESID 9 (E): H 8.658 8.658 7.827 0.831
RESID 10 (T): N 118.547 118.547 115.275 3.272
RESID 10 (T): HA 4.116 4.116 4.189 -0.073
RESID 10 (T): C 175.942 175.942 176.183 -0.241
RESID 10 (T): CA 67.521 67.521 66.244 1.277
RESID 10 (T): CB 67.933 67.933 68.875 -0.942
RESID 10 (T): H 8.417 8.417 8.149 0.268
RESID 11 (L): N 121.715 121.715 122.430 -0.715
RESID 11 (L): HA 4.067 4.067 4.292 -0.225
RESID 11 (L): C 181.784 181.784 179.319 2.465
RESID 11 (L): CA 60.443 60.443 58.083 2.360
RESID 11 (L): CB 41.993 41.993 42.211 -0.218
RESID 11 (L): H 8.324 8.324 7.357 0.967
RESID 12 (I): N 121.081 121.081 119.478 1.603
RESID 12 (I): HA 3.564 3.564 3.918 -0.354
RESID 12 (I): C 176.221 176.221 177.017 -0.796
RESID 12 (I): CA 66.178 66.178 64.683 1.495
RESID 12 (I): CB 38.395 38.395 37.769 0.626
RESID 12 (I): H 8.419 8.419 8.234 0.185
RESID 13 (N): N 120.254 120.254 118.265 1.989
RESID 13 (N): HA 4.370 4.370 4.562 -0.192
RESID 13 (N): C 179.124 179.124 177.130 1.994
RESID 13 (N): CA 56.615 56.615 56.098 0.517
RESID 13 (N): CB 38.155 38.155 37.986 0.169
RESID 13 (N): H 8.593 8.593 8.038 0.555
RESID 14 (V): N 121.599 121.599 118.069 3.530
RESID 14 (V): HA 3.856 3.856 3.693 0.163
RESID 14 (V): C 177.155 177.155 176.898 0.257
RESID 14 (V): CA 66.705 66.705 64.684 2.021
RESID 14 (V): CB 31.884 31.884 31.878 0.006
RESID 14 (V): H 8.838 8.838 7.427 1.411
RESID 15 (F): N 120.139 120.139 122.514 -2.375
RESID 15 (F): HA 3.599 3.599 3.945 -0.346
RESID 15 (F): C 177.601 177.601 176.568 1.033
RESID 15 (F): CA 62.399 62.399 62.129 0.270
RESID 15 (F): CB 39.632 39.632 39.284 0.348
RESID 15 (F): H 7.456 7.456 7.432 0.024
RESID 16 (H): N 118.175 118.175 117.067 1.108
RESID 16 (H): HA 5.143 5.143 4.381 0.762
RESID 16 (H): C 177.972 177.972 177.294 0.678
RESID 16 (H): CA 55.795 55.795 57.712 -1.917
RESID 16 (H): CB 30.327 30.327 28.578 1.749
RESID 16 (H): H 9.137 9.137 8.571 0.566
RESID 17 (A): N 121.734 121.734 123.096 -1.362
RESID 17 (A): HA 3.820 3.820 4.061 -0.241
RESID 17 (A): C 178.713 178.713 178.640 0.073
RESID 17 (A): CA 54.617 54.617 54.441 0.176
RESID 17 (A): CB 17.700 17.700 17.675 0.025
RESID 17 (A): H 8.133 8.133 7.209 0.924
RESID 18 (H): N 113.408 113.408 115.630 -2.222
RESID 18 (H): HA 4.320 4.320 4.480 -0.160
RESID 18 (H): CA 57.837 57.837 58.132 -0.295
RESID 18 (H): CB 32.648 32.648 30.163 2.486
RESID 18 (H): H 7.286 7.286 7.435 -0.149
RESID 19 (S): N 120.877 120.877 116.535 4.342
RESID 19 (S): HA 4.124 4.124 4.123 0.001
RESID 19 (S): C 176.676 176.676 176.735 -0.059
RESID 19 (S): CA 60.979 60.979 60.916 0.063
RESID 19 (S): CB 61.813 61.813 62.784 -0.971
RESID 19 (S): H 9.322 9.322 8.108 1.214
RESID 20 (G): N 107.206 107.206 108.139 -0.933
RESID 20 (G): C 174.913 174.913 174.747 0.166
RESID 20 (G): CA 45.281 45.281 45.529 -0.248
RESID 20 (G): H 8.233 8.233 7.885 0.348
RESID 21 (K): N 118.717 118.717 121.085 -2.368
RESID 21 (K): HA 4.041 4.041 4.497 -0.456
RESID 21 (K): C 176.623 176.623 175.287 1.336
RESID 21 (K): CA 58.185 58.185 55.950 2.235
RESID 21 (K): CB 33.157 33.157 33.597 -0.440
RESID 21 (K): H 7.333 7.333 7.733 -0.400
RESID 22 (E): N 116.257 116.257 118.767 -2.510
RESID 22 (E): HA 4.441 4.441 4.401 0.040
RESID 22 (E): C 175.554 175.554 176.472 -0.918
RESID 22 (E): CA 55.488 55.488 56.825 -1.337
RESID 22 (E): CB 31.892 31.892 30.332 1.560
RESID 22 (E): H 7.603 7.603 8.512 -0.909
RESID 23 (G): N 108.614 108.614 110.341 -1.727
RESID 23 (G): C 173.976 173.976 173.406 0.570
RESID 23 (G): CA 46.024 46.024 44.165 1.859
RESID 23 (G): H 8.261 8.261 8.396 -0.135
RESID 24 (D): N 124.252 124.252 122.406 1.846
RESID 24 (D): HA 4.559 4.559 4.755 -0.196
RESID 24 (D): C 177.376 177.376 177.276 0.100
RESID 24 (D): CA 53.824 53.824 54.408 -0.584
RESID 24 (D): CB 42.692 42.692 41.456 1.236
RESID 24 (D): H 8.313 8.313 8.538 -0.225
RESID 25 (K): N 125.006 125.006 123.539 1.467
RESID 25 (K): HA 4.137 4.137 4.317 -0.180
RESID 25 (K): C 175.980 175.980 176.828 -0.848
RESID 25 (K): CA 57.436 57.436 57.906 -0.470
RESID 25 (K): CB 32.345 32.345 32.133 0.212
RESID 25 (K): H 8.327 8.327 8.500 -0.173
RESID 26 (Y): N 117.300 117.300 118.656 -1.356
RESID 26 (Y): HA 5.086 5.086 4.368 0.718
RESID 26 (Y): C 175.592 175.592 176.501 -0.909
RESID 26 (Y): CA 57.552 57.552 60.089 -2.537
RESID 26 (Y): CB 38.052 38.052 38.629 -0.577
RESID 26 (Y): H 8.490 8.490 7.841 0.649
RESID 27 (K): N 117.820 117.820 116.204 1.616
RESID 27 (K): HA 5.503 5.503 4.863 0.640
RESID 27 (K): C 174.259 174.259 175.141 -0.882
RESID 27 (K): CA 54.094 54.094 54.998 -0.904
RESID 27 (K): CB 37.626 37.626 36.474 1.152
RESID 27 (K): H 7.793 7.793 7.435 0.358
RESID 28 (L): N 120.282 120.282 121.240 -0.958
RESID 28 (L): HA 4.748 4.748 4.486 0.262
RESID 28 (L): C 176.038 176.038 175.729 0.309
RESID 28 (L): CA 53.042 53.042 53.904 -0.862
RESID 28 (L): CB 46.382 46.382 44.057 2.325
RESID 28 (L): H 8.692 8.692 8.366 0.326
RESID 29 (S): N 119.669 119.669 111.319 8.350
RESID 29 (S): HA 5.121 5.121 4.842 0.279
RESID 29 (S): C 175.936 175.936 174.177 1.759
RESID 29 (S): CA 57.760 57.760 57.505 0.255
RESID 29 (S): CB 64.689 64.689 65.408 -0.719
RESID 29 (S): H 8.797 8.797 7.948 0.849
RESID 30 (K): N 124.194 124.194 120.511 3.683
RESID 30 (K): HA 3.861 3.861 4.253 -0.392
RESID 30 (K): C 178.523 178.523 178.332 0.191
RESID 30 (K): CA 61.591 61.591 58.504 3.087
RESID 30 (K): CB 32.004 32.004 32.638 -0.634
RESID 30 (K): H 8.842 8.842 8.816 0.026
RESID 31 (K): N 119.922 119.922 120.893 -0.971
RESID 31 (K): HA 4.157 4.157 4.025 0.132
RESID 31 (K): C 179.293 179.293 179.386 -0.093
RESID 31 (K): CA 59.426 59.426 59.316 0.110
RESID 31 (K): CB 32.586 32.586 31.748 0.838
RESID 31 (K): H 8.786 8.786 8.189 0.597
RESID 32 (Q): N 119.859 119.859 117.583 2.276
RESID 32 (Q): HA 4.117 4.117 4.031 0.086
RESID 32 (Q): C 179.272 179.272 178.120 1.152
RESID 32 (Q): CA 58.178 58.178 57.828 0.350
RESID 32 (Q): CB 28.820 28.820 28.464 0.356
RESID 32 (Q): H 7.769 7.769 7.513 0.256
RESID 33 (L): N 122.146 122.146 121.749 0.397
RESID 33 (L): HA 4.045 4.045 3.902 0.143
RESID 33 (L): C 177.408 177.408 178.322 -0.914
RESID 33 (L): CA 57.335 57.335 58.339 -1.004
RESID 33 (L): CB 40.547 40.547 41.937 -1.390
RESID 33 (L): H 8.918 8.918 7.634 1.284
RESID 34 (K): N 120.726 120.726 117.665 3.061
RESID 34 (K): HA 3.626 3.626 3.931 -0.305
RESID 34 (K): C 177.675 177.675 178.766 -1.091
RESID 34 (K): CA 60.985 60.985 59.456 1.528
RESID 34 (K): CB 32.000 32.000 32.178 -0.178
RESID 34 (K): H 8.423 8.423 7.835 0.588
RESID 35 (E): N 116.999 116.999 120.101 -3.102
RESID 35 (E): HA 4.070 4.070 4.113 -0.043
RESID 35 (E): C 179.003 179.003 178.731 0.272
RESID 35 (E): CA 59.502 59.502 59.157 0.345
RESID 35 (E): CB 29.395 29.395 29.912 -0.517
RESID 35 (E): H 7.186 7.186 7.674 -0.488
RESID 36 (L): N 122.908 122.908 118.746 4.162
RESID 36 (L): HA 3.713 3.713 4.243 -0.530
RESID 36 (L): C 178.810 178.810 178.726 0.084
RESID 36 (L): CA 59.433 59.433 57.818 1.615
RESID 36 (L): CB 42.303 42.303 41.215 1.088
RESID 36 (L): H 8.141 8.141 8.363 -0.222
RESID 37 (L): N 119.746 119.746 121.157 -1.411
RESID 37 (L): HA 3.689 3.689 3.833 -0.144
RESID 37 (L): C 178.128 178.128 179.007 -0.879
RESID 37 (L): CA 58.416 58.416 58.568 -0.152
RESID 37 (L): CB 41.523 41.523 41.453 0.070
RESID 37 (L): H 8.772 8.772 8.712 0.060
RESID 38 (Q): N 113.312 113.312 116.928 -3.616
RESID 38 (Q): HA 3.767 3.767 4.120 -0.353
RESID 38 (Q): C 177.536 177.536 177.958 -0.422
RESID 38 (Q): CA 58.786 58.786 58.453 0.333
RESID 38 (Q): CB 29.014 29.014 28.279 0.735
RESID 38 (Q): H 8.082 8.082 8.042 0.040
RESID 39 (T): N 109.779 109.779 115.572 -5.793
RESID 39 (T): HA 4.312 4.312 4.019 0.293
RESID 39 (T): C 176.802 176.802 175.901 0.901
RESID 39 (T): CA 64.576 64.576 65.776 -1.200
RESID 39 (T): CB 69.847 69.847 68.833 1.014
RESID 39 (T): H 7.683 7.683 7.736 -0.053
RESID 40 (E): N 118.440 118.440 119.167 -0.727
RESID 40 (E): HA 4.716 4.716 4.256 0.460
RESID 40 (E): C 177.106 177.106 177.682 -0.576
RESID 40 (E): CA 56.922 56.922 58.268 -1.346
RESID 40 (E): CB 30.262 30.262 30.039 0.223
RESID 40 (E): H 8.971 8.971 8.373 0.598
RESID 41 (L): N 119.219 119.219 118.216 1.003
RESID 41 (L): HA 5.128 5.128 4.424 0.704
RESID 41 (L): C 177.669 177.669 177.403 0.266
RESID 41 (L): CA 53.300 53.300 55.489 -2.189
RESID 41 (L): CB 42.208 42.208 42.998 -0.790
RESID 41 (L): H 7.733 7.733 7.990 -0.257
RESID 42 (S): N 112.897 112.897 112.151 0.746
RESID 42 (S): HA 3.880 3.880 4.190 -0.310
RESID 42 (S): C 176.429 176.429 174.691 1.738
RESID 42 (S): CA 61.867 61.867 58.118 3.749
RESID 42 (S): CB 62.864 62.864 62.962 -0.098
RESID 42 (S): H 6.915 6.915 8.123 -1.208
RESID 43 (G): N 114.357 114.357 107.821 6.536
RESID 43 (G): C 178.051 178.051 174.090 3.961
RESID 43 (G): CA 46.844 46.844 45.850 0.994
RESID 43 (G): H 9.244 9.244 8.048 1.196
RESID 44 (F): N 124.297 124.297 121.418 2.879
RESID 44 (F): HA 4.593 4.593 4.380 0.213
RESID 44 (F): C 178.168 178.168 177.992 0.176
RESID 44 (F): CA 57.510 57.510 59.781 -2.271
RESID 44 (F): CB 36.143 36.143 38.331 -2.188
RESID 44 (F): H 8.273 8.273 8.154 0.119
RESID 45 (L): N 116.097 116.097 116.751 -0.654
RESID 45 (L): HA 4.176 4.176 4.242 -0.066
RESID 45 (L): C 179.069 179.069 177.520 1.549
RESID 45 (L): CA 57.580 57.580 57.236 0.344
RESID 45 (L): CB 41.377 41.377 40.925 0.452
RESID 45 (L): H 8.559 8.559 7.886 0.673
RESID 46 (D): N 119.849 119.849 119.856 -0.007
RESID 46 (D): HA 4.713 4.713 4.484 0.229
RESID 46 (D): C 176.152 176.152 175.904 0.248
RESID 46 (D): CA 55.845 55.845 55.105 0.740
RESID 46 (D): CB 41.640 41.640 41.152 0.488
RESID 46 (D): H 7.707 7.707 7.629 0.078
RESID 47 (A): N 124.027 124.027 121.751 2.276
RESID 47 (A): HA 4.608 4.608 4.588 0.020
RESID 47 (A): C 176.271 176.271 175.550 0.721
RESID 47 (A): CA 50.721 50.721 52.528 -1.807
RESID 47 (A): CB 18.985 18.985 20.403 -1.418
RESID 47 (A): H 7.710 7.710 7.389 0.321
RESID 48 (Q): N 117.138 117.138 121.736 -4.598
RESID 48 (Q): HA 4.115 4.115 4.500 -0.385
RESID 48 (Q): C 175.907 175.907 175.934 -0.027
RESID 48 (Q): CA 57.074 57.074 54.812 2.262
RESID 48 (Q): CB 30.504 30.504 28.999 1.505
RESID 48 (Q): H 7.562 7.562 8.546 -0.984
RESID 49 (K): N 121.265 121.265 124.389 -3.124
RESID 49 (K): HA 4.149 4.149 4.134 0.015
RESID 49 (K): C 176.157 176.157 176.903 -0.746
RESID 49 (K): CA 56.337 56.337 57.953 -1.616
RESID 49 (K): CB 31.231 31.231 32.899 -1.668
RESID 49 (K): H 7.974 7.974 8.772 -0.798
RESID 50 (D): N 119.019 119.019 118.059 0.960
RESID 50 (D): HA 4.682 4.682 4.669 0.013
RESID 50 (D): C 175.466 175.466 176.061 -0.595
RESID 50 (D): CA 51.810 51.810 53.956 -2.146
RESID 50 (D): CB 39.955 39.955 42.979 -3.024
RESID 50 (D): H 7.523 7.523 7.536 -0.013
RESID 51 (V): N 121.906 121.906 119.104 2.802
RESID 51 (V): HA 3.861 3.861 4.209 -0.348
RESID 51 (V): C 178.158 178.158 176.430 1.728
RESID 51 (V): CA 64.804 64.804 63.706 1.099
RESID 51 (V): CB 31.831 31.831 33.454 -1.623
RESID 51 (V): H 7.618 7.618 8.060 -0.442
RESID 52 (D): N 119.692 119.692 121.441 -1.749
RESID 52 (D): HA 4.359 4.359 4.380 -0.021
RESID 52 (D): C 178.427 178.427 177.768 0.659
RESID 52 (D): CA 57.359 57.359 57.938 -0.579
RESID 52 (D): CB 40.921 40.921 39.645 1.276
RESID 52 (D): H 8.081 8.081 8.763 -0.682
RESID 53 (A): N 122.046 122.046 122.778 -0.732
RESID 53 (A): HA 4.020 4.020 4.134 -0.114
RESID 53 (A): C 180.602 180.602 179.255 1.347
RESID 53 (A): CA 54.730 54.730 54.703 0.027
RESID 53 (A): CB 18.867 18.867 18.372 0.495
RESID 53 (A): H 7.538 7.538 8.329 -0.791
RESID 54 (V): N 117.817 117.817 117.973 -0.156
RESID 54 (V): HA 3.350 3.350 3.703 -0.353
RESID 54 (V): C 177.718 177.718 177.738 -0.020
RESID 54 (V): CA 66.667 66.667 65.096 1.571
RESID 54 (V): CB 31.715 31.715 31.605 0.111
RESID 54 (V): H 7.286 7.286 7.585 -0.299
RESID 55 (D): N 119.601 119.601 120.515 -0.914
RESID 55 (D): HA 4.287 4.287 4.415 -0.128
RESID 55 (D): C 178.508 178.508 177.979 0.529
RESID 55 (D): CA 57.618 57.618 57.449 0.169
RESID 55 (D): CB 41.227 41.227 40.736 0.491
RESID 55 (D): H 8.456 8.456 8.322 0.134
RESID 56 (K): N 117.890 117.890 120.525 -2.635
RESID 56 (K): HA 3.935 3.935 3.970 -0.035
RESID 56 (K): C 179.509 179.509 178.973 0.536
RESID 56 (K): CA 59.889 59.889 59.673 0.216
RESID 56 (K): CB 32.520 32.520 32.455 0.065
RESID 56 (K): H 7.921 7.921 7.883 0.038
RESID 57 (V): N 119.196 119.196 119.816 -0.620
RESID 57 (V): HA 3.722 3.722 3.747 -0.025
RESID 57 (V): C 177.928 177.928 177.440 0.488
RESID 57 (V): CA 66.218 66.218 65.565 0.653
RESID 57 (V): CB 32.331 32.331 31.597 0.734
RESID 57 (V): H 7.292 7.292 7.434 -0.142
RESID 58 (M): N 115.902 115.902 117.726 -1.824
RESID 58 (M): HA 4.128 4.128 4.164 -0.036
RESID 58 (M): C 178.952 178.952 178.662 0.290
RESID 58 (M): CA 57.582 57.582 58.767 -1.185
RESID 58 (M): CB 31.511 31.511 32.517 -1.006
RESID 58 (M): H 8.313 8.313 7.389 0.924
RESID 59 (K): N 118.845 118.845 120.929 -2.084
RESID 59 (K): HA 4.072 4.072 3.895 0.177
RESID 59 (K): C 179.149 179.149 178.024 1.125
RESID 59 (K): CA 59.160 59.160 59.652 -0.492
RESID 59 (K): CB 32.545 32.545 32.190 0.355
RESID 59 (K): H 8.563 8.563 8.665 -0.102
RESID 60 (E): N 119.868 119.868 119.838 0.030
RESID 60 (E): HA 4.032 4.032 4.008 0.024
RESID 60 (E): C 179.083 179.083 178.860 0.223
RESID 60 (E): CA 59.766 59.766 59.480 0.286
RESID 60 (E): CB 28.757 28.757 29.335 -0.578
RESID 60 (E): H 7.467 7.467 8.006 -0.539
RESID 61 (L): N 116.866 116.866 117.747 -0.881
RESID 61 (L): HA 3.967 3.967 4.021 -0.054
RESID 61 (L): C 177.870 177.870 178.904 -1.034
RESID 61 (L): CA 57.251 57.251 57.648 -0.397
RESID 61 (L): CB 40.770 40.770 41.828 -1.058
RESID 61 (L): H 7.597 7.597 7.579 0.018
RESID 62 (D): N 115.773 115.773 118.042 -2.269
RESID 62 (D): HA 4.487 4.487 4.385 0.102
RESID 62 (D): C 178.871 178.871 178.747 0.124
RESID 62 (D): CA 56.121 56.121 56.597 -0.476
RESID 62 (D): CB 41.826 41.826 40.703 1.123
RESID 62 (D): H 7.509 7.509 7.785 -0.276
RESID 63 (E): N 119.120 119.120 118.872 0.248
RESID 63 (E): HA 4.131 4.131 4.127 0.004
RESID 63 (E): C 176.937 176.937 176.559 0.378
RESID 63 (E): CA 58.053 58.053 58.139 -0.086
RESID 63 (E): CB 30.119 30.119 30.677 -0.558
RESID 63 (E): H 8.068 8.068 8.310 -0.242
RESID 64 (N): N 117.779 117.779 114.782 2.997
RESID 64 (N): HA 5.122 5.122 4.856 0.266
RESID 64 (N): C 176.299 176.299 174.252 2.047
RESID 64 (N): CA 52.221 52.221 52.714 -0.493
RESID 64 (N): CB 38.943 38.943 39.621 -0.678
RESID 64 (N): H 7.719 7.719 7.884 -0.165
RESID 65 (G): N 106.860 106.860 108.906 -2.046
RESID 65 (G): C 174.113 174.113 173.821 0.292
RESID 65 (G): CA 47.965 47.965 44.523 3.442
RESID 65 (G): H 7.705 7.705 8.715 -1.010
RESID 66 (D): N 115.761 115.761 120.610 -4.849
RESID 66 (D): HA 4.837 4.837 4.614 0.223
RESID 66 (D): C 177.865 177.865 176.971 0.894
RESID 66 (D): CA 54.199 54.199 54.304 -0.105
RESID 66 (D): CB 40.784 40.784 41.284 -0.500
RESID 66 (D): H 8.266 8.266 7.509 0.757
RESID 67 (G): N 109.034 109.034 108.186 0.848
RESID 67 (G): C 172.364 172.364 173.166 -0.802
RESID 67 (G): CA 45.136 45.136 44.540 0.596
RESID 67 (G): H 8.237 8.237 7.743 0.494
RESID 68 (E): N 117.964 117.964 119.436 -1.472
RESID 68 (E): HA 5.169 5.169 4.111 1.058
RESID 68 (E): C 176.201 176.201 174.873 1.328
RESID 68 (E): CA 55.328 55.328 57.001 -1.673
RESID 68 (E): CB 33.900 33.900 29.713 4.187
RESID 68 (E): H 8.415 8.415 8.538 -0.123
RESID 69 (V): N 116.232 116.232 122.773 -6.541
RESID 69 (V): HA 4.901 4.901 4.414 0.487
RESID 69 (V): C 174.378 174.378 174.693 -0.315
RESID 69 (V): CA 59.551 59.551 61.107 -1.556
RESID 69 (V): CB 35.098 35.098 35.497 -0.399
RESID 69 (V): H 9.134 9.134 7.849 1.285
RESID 70 (D): N 121.337 121.337 125.148 -3.811
RESID 70 (D): HA 5.531 5.531 4.971 0.560
RESID 70 (D): C 176.081 176.081 176.742 -0.661
RESID 70 (D): CA 51.315 51.315 51.866 -0.551
RESID 70 (D): CB 42.873 42.873 43.849 -0.976
RESID 70 (D): H 8.233 8.233 8.191 0.042
RESID 71 (F): N 119.131 119.131 122.653 -3.522
RESID 71 (F): HA 3.449 3.449 3.841 -0.392
RESID 71 (F): C 176.693 176.693 176.880 -0.187
RESID 71 (F): CA 61.576 61.576 62.024 -0.448
RESID 71 (F): CB 40.468 40.468 39.240 1.228
RESID 71 (F): H 9.370 9.370 8.856 0.514
RESID 72 (Q): N 116.462 116.462 117.967 -1.505
RESID 72 (Q): HA 3.438 3.438 3.919 -0.481
RESID 72 (Q): C 177.396 177.396 178.081 -0.685
RESID 72 (Q): CA 60.767 60.767 59.415 1.352
RESID 72 (Q): CB 28.783 28.783 27.991 0.792
RESID 72 (Q): H 8.096 8.096 8.677 -0.581
RESID 73 (E): N 119.541 119.541 119.129 0.412
RESID 73 (E): HA 3.987 3.987 4.085 -0.098
RESID 73 (E): C 178.861 178.861 178.631 0.230
RESID 73 (E): CA 59.279 59.279 58.901 0.378
RESID 73 (E): CB 30.306 30.306 29.254 1.052
RESID 73 (E): H 8.139 8.139 8.603 -0.464
RESID 74 (Y): N 122.065 122.065 121.308 0.757
RESID 74 (Y): HA 4.322 4.322 4.212 0.110
RESID 74 (Y): C 175.562 175.562 177.090 -1.528
RESID 74 (Y): CA 60.327 60.327 61.135 -0.807
RESID 74 (Y): CB 36.867 36.867 38.682 -1.815
RESID 74 (Y): H 8.157 8.157 8.291 -0.134
RESID 75 (V): N 119.872 119.872 115.763 4.109
RESID 75 (V): HA 2.670 2.670 2.966 -0.296
RESID 75 (V): C 177.425 177.425 177.638 -0.213
RESID 75 (V): CA 67.001 67.001 65.544 1.457
RESID 75 (V): CB 30.701 30.701 30.842 -0.141
RESID 75 (V): H 7.915 7.915 7.567 0.348
RESID 76 (V): N 119.169 119.169 120.477 -1.308
RESID 76 (V): HA 3.350 3.350 3.471 -0.121
RESID 76 (V): C 178.933 178.933 177.942 0.991
RESID 76 (V): CA 66.800 66.800 66.118 0.682
RESID 76 (V): CB 31.600 31.600 31.633 -0.033
RESID 76 (V): H 7.545 7.545 7.066 0.479
RESID 77 (L): N 121.356 121.356 119.881 1.475
RESID 77 (L): HA 4.179 4.179 3.854 0.325
RESID 77 (L): C 179.226 179.226 179.077 0.149
RESID 77 (L): CA 58.273 58.273 58.110 0.163
RESID 77 (L): CB 41.992 41.992 41.704 0.288
RESID 77 (L): H 7.789 7.789 7.327 0.462
RESID 78 (V): N 119.358 119.358 117.756 1.602
RESID 78 (V): HA 3.453 3.453 3.561 -0.108
RESID 78 (V): C 180.653 180.653 177.053 3.600
RESID 78 (V): CA 67.253 67.253 65.925 1.328
RESID 78 (V): CB 31.392 31.392 31.397 -0.005
RESID 78 (V): H 8.350 8.350 7.628 0.722
RESID 79 (A): N 125.018 125.018 119.824 5.194
RESID 79 (A): HA 4.038 4.038 4.114 -0.076
RESID 79 (A): C 178.321 178.321 178.502 -0.181
RESID 79 (A): CA 56.081 56.081 53.535 2.546
RESID 79 (A): CB 18.289 18.289 18.374 -0.085
RESID 79 (A): H 9.009 9.009 7.095 1.914
RESID 80 (A): N 121.933 121.933 123.539 -1.606
RESID 80 (A): HA 4.003 4.003 3.997 0.006
RESID 80 (A): C 181.548 181.548 179.226 2.322
RESID 80 (A): CA 55.419 55.419 55.102 0.316
RESID 80 (A): CB 17.669 17.669 18.081 -0.412
RESID 80 (A): H 8.311 8.311 7.623 0.688
RESID 81 (L): N 117.563 117.563 114.552 3.011
RESID 81 (L): HA 4.033 4.033 4.024 0.009
RESID 81 (L): C 178.536 178.536 178.039 0.497
RESID 81 (L): CA 57.663 57.663 57.030 0.633
RESID 81 (L): CB 41.953 41.953 41.316 0.637
RESID 81 (L): H 8.056 8.056 7.480 0.576
RESID 82 (T): N 117.473 117.473 115.229 2.244
RESID 82 (T): HA 3.669 3.669 3.334 0.335
RESID 82 (T): C 176.658 176.658 176.334 0.324
RESID 82 (T): CA 68.836 68.836 66.072 2.764
RESID 82 (T): CB 67.515 67.515 68.630 -1.115
RESID 82 (T): H 8.299 8.299 7.102 1.197
RESID 83 (V): N 121.111 121.111 121.325 -0.214
RESID 83 (V): HA 3.126 3.126 3.572 -0.446
RESID 83 (V): C 176.323 176.323 177.304 -0.981
RESID 83 (V): CA 65.247 65.247 66.085 -0.838
RESID 83 (V): CB 31.022 31.022 31.407 -0.385
RESID 83 (V): H 7.953 7.953 7.851 0.102
RESID 84 (A): N 117.068 117.068 120.291 -3.223
RESID 84 (A): HA 4.573 4.573 3.953 0.620
RESID 84 (A): C 177.919 177.919 177.392 0.527
RESID 84 (A): CA 54.020 54.020 54.440 -0.420
RESID 84 (A): CB 20.943 20.943 18.121 2.822
RESID 84 (A): H 7.105 7.105 7.485 -0.380
RESID 85 (C): N 112.195 112.195 114.818 -2.623
RESID 85 (C): HA 4.540 4.540 4.634 -0.094
RESID 85 (C): C 173.282 173.282 176.135 -2.853
RESID 85 (C): CA 60.342 60.342 58.922 1.420
RESID 85 (C): CB 32.440 32.440 29.354 3.086
RESID 85 (C): H 7.371 7.371 7.961 -0.590
RESID 86 (N): N 118.815 118.815 120.346 -1.531
RESID 86 (N): HA 4.497 4.497 4.375 0.122
RESID 86 (N): CA 54.737 54.737 56.735 -1.998
RESID 86 (N): CB 42.130 42.130 38.763 3.367
RESID 86 (N): H 8.347 8.347 8.421 -0.074
RESID 87 (N): HA 4.325 4.325 4.496 -0.171
RESID 87 (N): C 176.216 176.216 174.509 1.707
RESID 87 (N): CA 56.570 56.570 53.898 2.672
RESID 87 (N): CB 38.479 38.479 37.301 1.178
RESID 88 (F): N 120.522 120.522 119.178 1.344
RESID 88 (F): HA 4.097 4.097 4.323 -0.226
RESID 88 (F): C 176.803 176.803 176.360 0.443
RESID 88 (F): CA 61.023 61.023 61.041 -0.018
RESID 88 (F): CB 39.682 39.682 39.760 -0.078
RESID 88 (F): H 8.642 8.642 7.969 0.673
RESID 89 (F): N 112.727 112.727 118.719 -5.992
RESID 89 (F): HA 3.803 3.803 4.280 -0.477
RESID 89 (F): C 173.691 173.691 175.362 -1.671
RESID 89 (F): CA 59.208 59.208 60.120 -0.912
RESID 89 (F): CB 39.029 39.029 39.413 -0.384
RESID 89 (F): H 7.408 7.408 8.507 -1.099
RESID 90 (W): N 118.731 118.731 119.757 -1.026
RESID 90 (W): HA 4.590 4.590 4.503 0.087
RESID 90 (W): C 175.269 175.269 176.048 -0.779
RESID 90 (W): CA 56.840 56.840 58.091 -1.251
RESID 90 (W): CB 31.400 31.400 28.150 3.250
RESID 90 (W): H 7.359 7.359 8.255 -0.896
RESID 91 (E): N 121.302 121.302 124.175 -2.873
RESID 91 (E): HA 4.342 4.342 3.887 0.455
RESID 91 (E): C 176.081 176.081 177.405 -1.324
RESID 91 (E): CA 56.857 56.857 56.996 -0.139
RESID 91 (E): CB 30.548 30.548 29.739 0.809
RESID 91 (E): H 7.766 7.766 8.248 -0.482
RESID 92 (N): N 120.522 120.522 118.340 2.182
RESID 92 (N): HA 4.767 4.767 4.595 0.172
RESID 92 (N): C 174.283 174.283 174.773 -0.490
RESID 92 (N): CA 53.407 53.407 53.825 -0.418
RESID 92 (N): CB 39.276 39.276 37.896 1.380
RESID 92 (N): H 8.462 8.462 8.374 0.088
N HA C CA CB H
RESID 3 (E): -2.058 0.045 1.241 1.578 -0.641 0.195
RESID 4 (L): 1.110 -0.068 0.183 0.171 0.326 0.963
RESID 5 (E): 0.536 -0.741 0.176 0.144 -0.047 0.189
RESID 6 (T): 1.926 -0.398 0.831 2.534 0.020 0.782
RESID 7 (A): 0.904 0.233 0.115 0.407 -0.033 0.381
RESID 8 (M): -0.465 0.451 1.025 -0.068 -2.449 0.409
RESID 9 (E): 0.752 0.039 0.159 1.086 -0.304 0.831
RESID 10 (T): 3.272 -0.073 -0.241 1.277 -0.942 0.268
RESID 11 (L): -0.715 -0.225 2.465 2.360 -0.218 0.967
RESID 12 (I): 1.603 -0.354 -0.796 1.495 0.626 0.185
RESID 13 (N): 1.989 -0.192 1.994 0.517 0.169 0.555
RESID 14 (V): 3.530 0.163 0.257 2.021 0.006 1.411
RESID 15 (F): -2.375 -0.346 1.033 0.270 0.348 0.024
RESID 16 (H): 1.108 0.762 0.678 -1.917 1.749 0.566
RESID 17 (A): -1.362 -0.241 0.073 0.176 0.025 0.924
RESID 18 (H): -2.222 -0.160 ----- -0.295 2.486 -0.149
RESID 19 (S): 4.342 0.001 -0.059 0.063 -0.971 1.214
RESID 20 (G): -0.933 ----- 0.166 -0.248 ----- 0.348
RESID 21 (K): -2.368 -0.456 1.336 2.235 -0.440 -0.400
RESID 22 (E): -2.510 0.040 -0.918 -1.337 1.560 -0.909
RESID 23 (G): -1.727 ----- 0.570 1.859 ----- -0.135
RESID 24 (D): 1.846 -0.196 0.100 -0.584 1.236 -0.225
RESID 25 (K): 1.467 -0.180 -0.848 -0.470 0.212 -0.173
RESID 26 (Y): -1.356 0.718 -0.909 -2.537 -0.577 0.649
RESID 27 (K): 1.616 0.640 -0.882 -0.904 1.152 0.358
RESID 28 (L): -0.958 0.262 0.309 -0.862 2.325 0.326
RESID 29 (S): 8.350 0.279 1.759 0.255 -0.719 0.849
RESID 30 (K): 3.683 -0.392 0.191 3.087 -0.634 0.026
RESID 31 (K): -0.971 0.132 -0.093 0.110 0.838 0.597
RESID 32 (Q): 2.276 0.086 1.152 0.350 0.356 0.256
RESID 33 (L): 0.397 0.143 -0.914 -1.004 -1.390 1.284
RESID 34 (K): 3.061 -0.305 -1.091 1.528 -0.178 0.588
RESID 35 (E): -3.102 -0.043 0.272 0.345 -0.517 -0.488
RESID 36 (L): 4.162 -0.530 0.084 1.615 1.088 -0.222
RESID 37 (L): -1.411 -0.144 -0.879 -0.152 0.070 0.060
RESID 38 (Q): -3.616 -0.353 -0.422 0.333 0.735 0.040
RESID 39 (T): -5.793 0.293 0.901 -1.200 1.014 -0.053
RESID 40 (E): -0.727 0.460 -0.576 -1.346 0.223 0.598
RESID 41 (L): 1.003 0.704 0.266 -2.189 -0.790 -0.257
RESID 42 (S): 0.746 -0.310 1.738 3.749 -0.098 -1.208
RESID 43 (G): 6.536 ----- 3.961 0.994 ----- 1.196
RESID 44 (F): 2.879 0.213 0.176 -2.271 -2.188 0.119
RESID 45 (L): -0.654 -0.066 1.549 0.344 0.452 0.673
RESID 46 (D): -0.007 0.229 0.248 0.740 0.488 0.078
RESID 47 (A): 2.276 0.020 0.721 -1.807 -1.418 0.321
RESID 48 (Q): -4.598 -0.385 -0.027 2.262 1.505 -0.984
RESID 49 (K): -3.124 0.015 -0.746 -1.616 -1.668 -0.798
RESID 50 (D): 0.960 0.013 -0.595 -2.146 -3.024 -0.013
RESID 51 (V): 2.802 -0.348 1.728 1.099 -1.623 -0.442
RESID 52 (D): -1.749 -0.021 0.659 -0.579 1.276 -0.682
RESID 53 (A): -0.732 -0.114 1.347 0.027 0.495 -0.791
RESID 54 (V): -0.156 -0.353 -0.020 1.571 0.111 -0.299
RESID 55 (D): -0.914 -0.128 0.529 0.169 0.491 0.134
RESID 56 (K): -2.635 -0.035 0.536 0.216 0.065 0.038
RESID 57 (V): -0.620 -0.025 0.488 0.653 0.734 -0.142
RESID 58 (M): -1.824 -0.036 0.290 -1.185 -1.006 0.924
RESID 59 (K): -2.084 0.177 1.125 -0.492 0.355 -0.102
RESID 60 (E): 0.030 0.024 0.223 0.286 -0.578 -0.539
RESID 61 (L): -0.881 -0.054 -1.034 -0.397 -1.058 0.018
RESID 62 (D): -2.269 0.102 0.124 -0.476 1.123 -0.276
RESID 63 (E): 0.248 0.004 0.378 -0.086 -0.558 -0.242
RESID 64 (N): 2.997 0.266 2.047 -0.493 -0.678 -0.165
RESID 65 (G): -2.046 ----- 0.292 3.442 ----- -1.010
RESID 66 (D): -4.849 0.223 0.894 -0.105 -0.500 0.757
RESID 67 (G): 0.848 ----- -0.802 0.596 ----- 0.494
RESID 68 (E): -1.472 1.058 1.328 -1.673 4.187 -0.123
RESID 69 (V): -6.541 0.487 -0.315 -1.556 -0.399 1.285
RESID 70 (D): -3.811 0.560 -0.661 -0.551 -0.976 0.042
RESID 71 (F): -3.522 -0.392 -0.187 -0.448 1.228 0.514
RESID 72 (Q): -1.505 -0.481 -0.685 1.352 0.792 -0.581
RESID 73 (E): 0.412 -0.098 0.230 0.378 1.052 -0.464
RESID 74 (Y): 0.757 0.110 -1.528 -0.807 -1.815 -0.134
RESID 75 (V): 4.109 -0.296 -0.213 1.457 -0.141 0.348
RESID 76 (V): -1.308 -0.121 0.991 0.682 -0.033 0.479
RESID 77 (L): 1.475 0.325 0.149 0.163 0.288 0.462
RESID 78 (V): 1.602 -0.108 3.600 1.328 -0.005 0.722
RESID 79 (A): 5.194 -0.076 -0.181 2.546 -0.085 1.914
RESID 80 (A): -1.606 0.006 2.322 0.316 -0.412 0.688
RESID 81 (L): 3.011 0.009 0.497 0.633 0.637 0.576
RESID 82 (T): 2.244 0.335 0.324 2.764 -1.115 1.197
RESID 83 (V): -0.214 -0.446 -0.981 -0.838 -0.385 0.102
RESID 84 (A): -3.223 0.620 0.527 -0.420 2.822 -0.380
RESID 85 (C): -2.623 -0.094 -2.853 1.420 3.086 -0.590
RESID 86 (N): -1.531 0.122 ----- -1.998 3.367 -0.074
RESID 87 (N): ----- -0.171 1.707 2.672 1.178 -----
RESID 88 (F): 1.344 -0.226 0.443 -0.018 -0.078 0.673
RESID 89 (F): -5.992 -0.477 -1.671 -0.912 -0.384 -1.099
RESID 90 (W): -1.026 0.087 -0.779 -1.251 3.250 -0.896
RESID 91 (E): -2.873 0.455 -1.324 -0.139 0.809 -0.482
RESID 92 (N): 2.182 0.172 -0.490 -0.418 1.380 0.088
DATA CS_STAT_INFO N RMS: 2.712 ppm Count: 90 Average Difference: 0.066 +/- 2.727 ppm
DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 96 Average Difference: -0.020 +/- 0.322 ppm
DATA CS_STAT_INFO C RMS: 1.113 ppm Count: 89 Average Difference: -0.271 +/- 1.086 ppm
DATA CS_STAT_INFO CA RMS: 1.370 ppm Count: 91 Average Difference: -0.226 +/- 1.359 ppm
DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 86 Average Difference: -0.200 +/- 1.266 ppm
DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 90 Average Difference: -0.164 +/- 0.624 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 114.936 3.762
RESID 2 (S): HA 4.691 4.691 4.682 0.009
RESID 2 (S): C 175.496 175.496 174.791 0.705
RESID 2 (S): CA 57.481 57.481 56.999 0.482
RESID 2 (S): CB 65.371 65.371 65.936 -0.565
RESID 2 (S): H 9.211 9.211 8.162 1.048
RESID 3 (E): N 122.860 122.860 119.778 3.082
RESID 3 (E): HA 4.115 4.115 4.116 -0.001
RESID 3 (E): C 179.171 179.171 178.177 0.994
RESID 3 (E): CA 60.757 60.757 59.284 1.473
RESID 3 (E): CB 29.039 29.039 29.469 -0.430
RESID 3 (E): H 9.205 9.205 8.903 0.302
RESID 4 (L): N 120.718 120.718 120.156 0.562
RESID 4 (L): HA 4.036 4.036 4.154 -0.118
RESID 4 (L): C 178.360 178.360 178.394 -0.034
RESID 4 (L): CA 57.911 57.911 57.452 0.459
RESID 4 (L): CB 42.362 42.362 42.041 0.321
RESID 4 (L): H 8.854 8.854 7.525 1.329
RESID 5 (E): N 118.542 118.542 118.226 0.316
RESID 5 (E): HA 3.255 3.255 4.065 -0.810
RESID 5 (E): C 179.204 179.204 179.239 -0.035
RESID 5 (E): CA 59.817 59.817 59.477 0.340
RESID 5 (E): CB 29.203 29.203 29.196 0.007
RESID 5 (E): H 7.791 7.791 7.643 0.148
RESID 6 (T): N 115.783 115.783 113.920 1.863
RESID 6 (T): HA 4.017 4.017 4.449 -0.432
RESID 6 (T): C 176.807 176.807 175.937 0.870
RESID 6 (T): CA 66.668 66.668 63.760 2.908
RESID 6 (T): CB 68.763 68.763 68.604 0.159
RESID 6 (T): H 8.371 8.371 7.547 0.824
RESID 7 (A): N 125.707 125.707 124.845 0.862
RESID 7 (A): HA 4.272 4.272 4.035 0.237
RESID 7 (A): C 179.856 179.856 179.695 0.161
RESID 7 (A): CA 55.702 55.702 55.327 0.375
RESID 7 (A): CB 18.230 18.230 18.232 -0.002
RESID 7 (A): H 8.267 8.267 7.662 0.605
RESID 8 (M): N 115.222 115.222 115.656 -0.434
RESID 8 (M): HA 4.858 4.858 4.382 0.476
RESID 8 (M): C 179.635 179.635 178.567 1.068
RESID 8 (M): CA 56.669 56.669 56.674 -0.005
RESID 8 (M): CB 29.136 29.136 31.399 -2.263
RESID 8 (M): H 8.106 8.106 7.729 0.377
RESID 9 (E): N 120.456 120.456 120.291 0.165
RESID 9 (E): HA 4.115 4.115 4.051 0.064
RESID 9 (E): C 179.531 179.531 179.236 0.295
RESID 9 (E): CA 60.631 60.631 59.241 1.390
RESID 9 (E): CB 28.977 28.977 29.320 -0.343
RESID 9 (E): H 8.658 8.658 8.016 0.642
RESID 10 (T): N 118.547 118.547 116.264 2.283
RESID 10 (T): HA 4.116 4.116 4.220 -0.104
RESID 10 (T): C 175.942 175.942 176.251 -0.309
RESID 10 (T): CA 67.521 67.521 66.010 1.511
RESID 10 (T): CB 67.933 67.933 68.618 -0.685
RESID 10 (T): H 8.417 8.417 7.909 0.508
RESID 11 (L): N 121.715 121.715 122.885 -1.170
RESID 11 (L): HA 4.067 4.067 4.263 -0.196
RESID 11 (L): C 181.784 181.784 178.980 2.804
RESID 11 (L): CA 60.443 60.443 58.452 1.991
RESID 11 (L): CB 41.993 41.993 42.293 -0.300
RESID 11 (L): H 8.324 8.324 7.461 0.863
RESID 12 (I): N 121.081 121.081 118.773 2.308
RESID 12 (I): HA 3.564 3.564 3.640 -0.076
RESID 12 (I): C 176.221 176.221 176.864 -0.643
RESID 12 (I): CA 66.178 66.178 64.346 1.832
RESID 12 (I): CB 38.395 38.395 37.567 0.828
RESID 12 (I): H 8.419 8.419 8.120 0.299
RESID 13 (N): N 120.254 120.254 118.659 1.595
RESID 13 (N): HA 4.370 4.370 4.519 -0.149
RESID 13 (N): C 179.124 179.124 177.089 2.035
RESID 13 (N): CA 56.615 56.615 56.116 0.499
RESID 13 (N): CB 38.155 38.155 38.352 -0.197
RESID 13 (N): H 8.593 8.593 7.852 0.741
RESID 14 (V): N 121.599 121.599 117.804 3.795
RESID 14 (V): HA 3.856 3.856 3.604 0.252
RESID 14 (V): C 177.155 177.155 177.116 0.039
RESID 14 (V): CA 66.705 66.705 64.774 1.931
RESID 14 (V): CB 31.884 31.884 31.941 -0.057
RESID 14 (V): H 8.838 8.838 7.393 1.445
RESID 15 (F): N 120.139 120.139 122.681 -2.542
RESID 15 (F): HA 3.599 3.599 3.890 -0.291
RESID 15 (F): C 177.601 177.601 176.552 1.049
RESID 15 (F): CA 62.399 62.399 61.793 0.606
RESID 15 (F): CB 39.632 39.632 39.263 0.369
RESID 15 (F): H 7.456 7.456 7.417 0.039
RESID 16 (H): N 118.175 118.175 117.350 0.825
RESID 16 (H): HA 5.143 5.143 4.314 0.829
RESID 16 (H): C 177.972 177.972 177.154 0.818
RESID 16 (H): CA 55.795 55.795 57.382 -1.587
RESID 16 (H): CB 30.327 30.327 28.444 1.883
RESID 16 (H): H 9.137 9.137 8.373 0.764
RESID 17 (A): N 121.734 121.734 121.656 0.078
RESID 17 (A): HA 3.820 3.820 4.024 -0.204
RESID 17 (A): C 178.713 178.713 178.214 0.499
RESID 17 (A): CA 54.617 54.617 54.221 0.397
RESID 17 (A): CB 17.700 17.700 18.063 -0.363
RESID 17 (A): H 8.133 8.133 6.924 1.209
RESID 18 (H): N 113.408 113.408 114.639 -1.231
RESID 18 (H): HA 4.320 4.320 4.607 -0.287
RESID 18 (H): CA 57.837 57.837 57.147 0.691
RESID 18 (H): CB 32.648 32.648 30.423 2.225
RESID 18 (H): H 7.286 7.286 7.481 -0.195
RESID 19 (S): N 120.877 120.877 115.021 5.856
RESID 19 (S): HA 4.124 4.124 4.009 0.115
RESID 19 (S): C 176.676 176.676 175.622 1.054
RESID 19 (S): CA 60.979 60.979 60.281 0.698
RESID 19 (S): CB 61.813 61.813 63.358 -1.545
RESID 19 (S): H 9.322 9.322 7.726 1.596
RESID 20 (G): N 107.206 107.206 110.264 -3.058
RESID 20 (G): C 174.913 174.913 173.318 1.595
RESID 20 (G): CA 45.281 45.281 43.717 1.564
RESID 20 (G): H 8.233 8.233 7.440 0.793
RESID 21 (K): N 118.717 118.717 120.130 -1.413
RESID 21 (K): HA 4.041 4.041 3.881 0.161
RESID 21 (K): C 176.623 176.623 176.176 0.447
RESID 21 (K): CA 58.185 58.185 58.497 -0.312
RESID 21 (K): CB 33.157 33.157 30.957 2.200
RESID 21 (K): H 7.333 7.333 8.425 -1.092
RESID 22 (E): N 116.257 116.257 121.344 -5.087
RESID 22 (E): HA 4.441 4.441 4.365 0.076
RESID 22 (E): C 175.554 175.554 176.402 -0.848
RESID 22 (E): CA 55.488 55.488 56.273 -0.785
RESID 22 (E): CB 31.892 31.892 30.409 1.483
RESID 22 (E): H 7.603 7.603 8.341 -0.738
RESID 23 (G): N 108.614 108.614 110.947 -2.333
RESID 23 (G): C 173.976 173.976 173.650 0.326
RESID 23 (G): CA 46.024 46.024 44.459 1.565
RESID 23 (G): H 8.261 8.261 8.292 -0.031
RESID 24 (D): N 124.252 124.252 120.804 3.448
RESID 24 (D): HA 4.559 4.559 4.744 -0.185
RESID 24 (D): C 177.376 177.376 177.096 0.280
RESID 24 (D): CA 53.824 53.824 52.389 1.435
RESID 24 (D): CB 42.692 42.692 42.300 0.392
RESID 24 (D): H 8.313 8.313 8.220 0.093
RESID 25 (K): N 125.006 125.006 118.196 6.810
RESID 25 (K): HA 4.137 4.137 3.772 0.365
RESID 25 (K): C 175.980 175.980 176.696 -0.716
RESID 25 (K): CA 57.436 57.436 58.298 -0.862
RESID 25 (K): CB 32.345 32.345 32.510 -0.164
RESID 25 (K): H 8.327 8.327 8.392 -0.065
RESID 26 (Y): N 117.300 117.300 113.126 4.174
RESID 26 (Y): HA 5.086 5.086 4.678 0.408
RESID 26 (Y): C 175.592 175.592 174.465 1.127
RESID 26 (Y): CA 57.552 57.552 57.090 0.462
RESID 26 (Y): CB 38.052 38.052 40.545 -2.493
RESID 26 (Y): H 8.490 8.490 7.567 0.923
RESID 27 (K): N 117.820 117.820 120.848 -3.028
RESID 27 (K): HA 5.503 5.503 4.825 0.678
RESID 27 (K): C 174.259 174.259 174.824 -0.565
RESID 27 (K): CA 54.094 54.094 55.060 -0.966
RESID 27 (K): CB 37.626 37.626 34.112 3.514
RESID 27 (K): H 7.793 7.793 7.634 0.159
RESID 28 (L): N 120.282 120.282 124.336 -4.054
RESID 28 (L): HA 4.748 4.748 4.615 0.133
RESID 28 (L): C 176.038 176.038 175.423 0.615
RESID 28 (L): CA 53.042 53.042 53.720 -0.678
RESID 28 (L): CB 46.382 46.382 45.062 1.320
RESID 28 (L): H 8.692 8.692 8.527 0.165
RESID 29 (S): N 119.669 119.669 116.502 3.167
RESID 29 (S): HA 5.121 5.121 4.836 0.285
RESID 29 (S): C 175.936 175.936 175.742 0.194
RESID 29 (S): CA 57.760 57.760 56.931 0.829
RESID 29 (S): CB 64.689 64.689 65.391 -0.702
RESID 29 (S): H 8.797 8.797 8.499 0.298
RESID 30 (K): N 124.194 124.194 123.012 1.182
RESID 30 (K): HA 3.861 3.861 4.035 -0.174
RESID 30 (K): C 178.523 178.523 177.868 0.655
RESID 30 (K): CA 61.591 61.591 59.685 1.906
RESID 30 (K): CB 32.004 32.004 32.094 -0.090
RESID 30 (K): H 8.842 8.842 8.913 -0.071
RESID 31 (K): N 119.922 119.922 116.969 2.953
RESID 31 (K): HA 4.157 4.157 4.045 0.112
RESID 31 (K): C 179.293 179.293 179.083 0.210
RESID 31 (K): CA 59.426 59.426 58.664 0.762
RESID 31 (K): CB 32.586 32.586 31.230 1.356
RESID 31 (K): H 8.786 8.786 8.258 0.528
RESID 32 (Q): N 119.859 119.859 118.207 1.652
RESID 32 (Q): HA 4.117 4.117 4.182 -0.065
RESID 32 (Q): C 179.272 179.272 177.966 1.306
RESID 32 (Q): CA 58.178 58.178 57.510 0.668
RESID 32 (Q): CB 28.820 28.820 28.462 0.358
RESID 32 (Q): H 7.769 7.769 7.935 -0.166
RESID 33 (L): N 122.146 122.146 119.356 2.790
RESID 33 (L): HA 4.045 4.045 3.984 0.061
RESID 33 (L): C 177.408 177.408 179.031 -1.623
RESID 33 (L): CA 57.335 57.335 57.990 -0.656
RESID 33 (L): CB 40.547 40.547 41.636 -1.089
RESID 33 (L): H 8.918 8.918 7.668 1.250
RESID 34 (K): N 120.726 120.726 118.784 1.942
RESID 34 (K): HA 3.626 3.626 3.952 -0.326
RESID 34 (K): C 177.675 177.675 178.815 -1.140
RESID 34 (K): CA 60.985 60.985 59.826 1.159
RESID 34 (K): CB 32.000 32.000 32.046 -0.046
RESID 34 (K): H 8.423 8.423 7.559 0.864
RESID 35 (E): N 116.999 116.999 119.201 -2.202
RESID 35 (E): HA 4.070 4.070 4.143 -0.073
RESID 35 (E): C 179.003 179.003 178.917 0.086
RESID 35 (E): CA 59.502 59.502 58.678 0.824
RESID 35 (E): CB 29.395 29.395 29.752 -0.357
RESID 35 (E): H 7.186 7.186 7.638 -0.452
RESID 36 (L): N 122.908 122.908 121.460 1.448
RESID 36 (L): HA 3.713 3.713 3.818 -0.105
RESID 36 (L): C 178.810 178.810 178.034 0.776
RESID 36 (L): CA 59.433 59.433 58.278 1.155
RESID 36 (L): CB 42.303 42.303 41.421 0.882
RESID 36 (L): H 8.141 8.141 8.553 -0.412
RESID 37 (L): N 119.746 119.746 118.030 1.716
RESID 37 (L): HA 3.689 3.689 3.748 -0.059
RESID 37 (L): C 178.128 178.128 178.943 -0.815
RESID 37 (L): CA 58.416 58.416 58.053 0.363
RESID 37 (L): CB 41.523 41.523 41.411 0.112
RESID 37 (L): H 8.772 8.772 7.440 1.332
RESID 38 (Q): N 113.312 113.312 116.982 -3.670
RESID 38 (Q): HA 3.767 3.767 4.328 -0.561
RESID 38 (Q): C 177.536 177.536 178.822 -1.286
RESID 38 (Q): CA 58.786 58.786 58.311 0.475
RESID 38 (Q): CB 29.014 29.014 28.693 0.321
RESID 38 (Q): H 8.082 8.082 7.870 0.212
RESID 39 (T): N 109.779 109.779 114.787 -5.008
RESID 39 (T): HA 4.312 4.312 3.981 0.331
RESID 39 (T): C 176.802 176.802 175.870 0.932
RESID 39 (T): CA 64.576 64.576 65.736 -1.160
RESID 39 (T): CB 69.847 69.847 68.920 0.927
RESID 39 (T): H 7.683 7.683 8.701 -1.018
RESID 40 (E): N 118.440 118.440 118.239 0.201
RESID 40 (E): HA 4.716 4.716 4.464 0.252
RESID 40 (E): C 177.106 177.106 177.590 -0.484
RESID 40 (E): CA 56.922 56.922 57.028 -0.106
RESID 40 (E): CB 30.262 30.262 31.081 -0.819
RESID 40 (E): H 8.971 8.971 8.339 0.632
RESID 41 (L): N 119.219 119.219 122.282 -3.063
RESID 41 (L): HA 5.128 5.128 4.671 0.457
RESID 41 (L): C 177.669 177.669 176.145 1.524
RESID 41 (L): CA 53.300 53.300 54.433 -1.133
RESID 41 (L): CB 42.208 42.208 41.126 1.082
RESID 41 (L): H 7.733 7.733 8.589 -0.856
RESID 42 (S): N 112.897 112.897 118.258 -5.361
RESID 42 (S): HA 3.880 3.880 4.579 -0.699
RESID 42 (S): C 176.429 176.429 174.840 1.589
RESID 42 (S): CA 61.867 61.867 58.335 3.532
RESID 42 (S): CB 62.864 62.864 63.553 -0.689
RESID 42 (S): H 6.915 6.915 8.322 -1.407
RESID 43 (G): N 114.357 114.357 109.932 4.425
RESID 43 (G): C 178.051 178.051 175.108 2.943
RESID 43 (G): CA 46.844 46.844 44.537 2.307
RESID 43 (G): H 9.244 9.244 8.213 1.031
RESID 44 (F): N 124.297 124.297 119.384 4.913
RESID 44 (F): HA 4.593 4.593 4.281 0.312
RESID 44 (F): C 178.168 178.168 177.343 0.825
RESID 44 (F): CA 57.510 57.510 59.791 -2.281
RESID 44 (F): CB 36.143 36.143 38.897 -2.754
RESID 44 (F): H 8.273 8.273 8.024 0.249
RESID 45 (L): N 116.097 116.097 115.707 0.390
RESID 45 (L): HA 4.176 4.176 4.235 -0.059
RESID 45 (L): C 179.069 179.069 177.515 1.554
RESID 45 (L): CA 57.580 57.580 56.820 0.760
RESID 45 (L): CB 41.377 41.377 41.415 -0.038
RESID 45 (L): H 8.559 8.559 7.983 0.576
RESID 46 (D): N 119.849 119.849 120.835 -0.986
RESID 46 (D): HA 4.713 4.713 4.447 0.266
RESID 46 (D): C 176.152 176.152 176.381 -0.229
RESID 46 (D): CA 55.845 55.845 55.620 0.225
RESID 46 (D): CB 41.640 41.640 40.904 0.737
RESID 46 (D): H 7.707 7.707 8.239 -0.532
RESID 47 (A): N 124.027 124.027 120.573 3.454
RESID 47 (A): HA 4.608 4.608 4.485 0.123
RESID 47 (A): C 176.271 176.271 176.442 -0.171
RESID 47 (A): CA 50.721 50.721 52.554 -1.833
RESID 47 (A): CB 18.985 18.985 20.409 -1.424
RESID 47 (A): H 7.710 7.710 7.337 0.373
RESID 48 (Q): N 117.138 117.138 117.394 -0.256
RESID 48 (Q): HA 4.115 4.115 3.918 0.197
RESID 48 (Q): C 175.907 175.907 176.070 -0.163
RESID 48 (Q): CA 57.074 57.074 56.522 0.552
RESID 48 (Q): CB 30.504 30.504 26.053 4.451
RESID 48 (Q): H 7.562 7.562 8.073 -0.511
RESID 49 (K): N 121.265 121.265 121.748 -0.483
RESID 49 (K): HA 4.149 4.149 4.107 0.042
RESID 49 (K): C 176.157 176.157 177.019 -0.862
RESID 49 (K): CA 56.337 56.337 58.043 -1.706
RESID 49 (K): CB 31.231 31.231 32.742 -1.511
RESID 49 (K): H 7.974 7.974 8.532 -0.558
RESID 50 (D): N 119.019 119.019 116.309 2.710
RESID 50 (D): HA 4.682 4.682 4.711 -0.029
RESID 50 (D): C 175.466 175.466 175.899 -0.433
RESID 50 (D): CA 51.810 51.810 52.648 -0.838
RESID 50 (D): CB 39.955 39.955 42.832 -2.877
RESID 50 (D): H 7.523 7.523 7.853 -0.330
RESID 51 (V): N 121.906 121.906 117.499 4.407
RESID 51 (V): HA 3.861 3.861 4.214 -0.353
RESID 51 (V): C 178.158 178.158 176.578 1.580
RESID 51 (V): CA 64.804 64.804 63.806 0.998
RESID 51 (V): CB 31.831 31.831 33.241 -1.410
RESID 51 (V): H 7.618 7.618 8.203 -0.585
RESID 52 (D): N 119.692 119.692 122.274 -2.582
RESID 52 (D): HA 4.359 4.359 4.258 0.101
RESID 52 (D): C 178.427 178.427 178.026 0.401
RESID 52 (D): CA 57.359 57.359 57.964 -0.605
RESID 52 (D): CB 40.921 40.921 40.165 0.756
RESID 52 (D): H 8.081 8.081 8.683 -0.602
RESID 53 (A): N 122.046 122.046 121.527 0.519
RESID 53 (A): HA 4.020 4.020 4.071 -0.051
RESID 53 (A): C 180.602 180.602 179.262 1.340
RESID 53 (A): CA 54.730 54.730 54.721 0.008
RESID 53 (A): CB 18.867 18.867 18.382 0.485
RESID 53 (A): H 7.538 7.538 8.463 -0.925
RESID 54 (V): N 117.817 117.817 118.339 -0.522
RESID 54 (V): HA 3.350 3.350 3.661 -0.311
RESID 54 (V): C 177.718 177.718 177.697 0.021
RESID 54 (V): CA 66.667 66.667 65.342 1.325
RESID 54 (V): CB 31.715 31.715 31.647 0.068
RESID 54 (V): H 7.286 7.286 7.525 -0.239
RESID 55 (D): N 119.601 119.601 120.395 -0.794
RESID 55 (D): HA 4.287 4.287 4.469 -0.182
RESID 55 (D): C 178.508 178.508 178.067 0.441
RESID 55 (D): CA 57.618 57.618 56.873 0.745
RESID 55 (D): CB 41.227 41.227 40.514 0.713
RESID 55 (D): H 8.456 8.456 8.344 0.112
RESID 56 (K): N 117.890 117.890 120.989 -3.099
RESID 56 (K): HA 3.935 3.935 3.905 0.030
RESID 56 (K): C 179.509 179.509 178.702 0.807
RESID 56 (K): CA 59.889 59.889 60.102 -0.213
RESID 56 (K): CB 32.520 32.520 32.399 0.121
RESID 56 (K): H 7.921 7.921 7.721 0.200
RESID 57 (V): N 119.196 119.196 119.844 -0.648
RESID 57 (V): HA 3.722 3.722 3.711 0.011
RESID 57 (V): C 177.928 177.928 177.330 0.598
RESID 57 (V): CA 66.218 66.218 65.966 0.252
RESID 57 (V): CB 32.331 32.331 31.925 0.406
RESID 57 (V): H 7.292 7.292 7.576 -0.284
RESID 58 (M): N 115.902 115.902 117.813 -1.911
RESID 58 (M): HA 4.128 4.128 4.141 -0.013
RESID 58 (M): C 178.952 178.952 177.724 1.228
RESID 58 (M): CA 57.582 57.582 58.175 -0.593
RESID 58 (M): CB 31.511 31.511 32.385 -0.874
RESID 58 (M): H 8.313 8.313 7.452 0.861
RESID 59 (K): N 118.845 118.845 121.332 -2.487
RESID 59 (K): HA 4.072 4.072 3.999 0.073
RESID 59 (K): C 179.149 179.149 179.280 -0.131
RESID 59 (K): CA 59.160 59.160 59.339 -0.179
RESID 59 (K): CB 32.545 32.545 32.425 0.120
RESID 59 (K): H 8.563 8.563 8.342 0.221
RESID 60 (E): N 119.868 119.868 118.781 1.087
RESID 60 (E): HA 4.032 4.032 4.157 -0.125
RESID 60 (E): C 179.083 179.083 178.653 0.430
RESID 60 (E): CA 59.766 59.766 59.304 0.462
RESID 60 (E): CB 28.757 28.757 29.379 -0.622
RESID 60 (E): H 7.467 7.467 8.423 -0.956
RESID 61 (L): N 116.866 116.866 118.573 -1.707
RESID 61 (L): HA 3.967 3.967 4.073 -0.106
RESID 61 (L): C 177.870 177.870 177.719 0.151
RESID 61 (L): CA 57.251 57.251 57.596 -0.345
RESID 61 (L): CB 40.770 40.770 41.996 -1.226
RESID 61 (L): H 7.597 7.597 7.353 0.244
RESID 62 (D): N 115.773 115.773 118.791 -3.018
RESID 62 (D): HA 4.487 4.487 4.371 0.116
RESID 62 (D): C 178.871 178.871 178.363 0.508
RESID 62 (D): CA 56.121 56.121 56.549 -0.428
RESID 62 (D): CB 41.826 41.826 40.411 1.415
RESID 62 (D): H 7.509 7.509 8.280 -0.771
RESID 63 (E): N 119.120 119.120 119.292 -0.172
RESID 63 (E): HA 4.131 4.131 4.029 0.102
RESID 63 (E): C 176.937 176.937 178.089 -1.152
RESID 63 (E): CA 58.053 58.053 59.016 -0.963
RESID 63 (E): CB 30.119 30.119 29.945 0.174
RESID 63 (E): H 8.068 8.068 7.851 0.217
RESID 64 (N): N 117.779 117.779 115.597 2.182
RESID 64 (N): HA 5.122 5.122 4.710 0.412
RESID 64 (N): C 176.299 176.299 176.459 -0.160
RESID 64 (N): CA 52.221 52.221 53.485 -1.264
RESID 64 (N): CB 38.943 38.943 38.715 0.228
RESID 64 (N): H 7.719 7.719 7.664 0.055
RESID 65 (G): N 106.860 106.860 108.419 -1.559
RESID 65 (G): C 174.113 174.113 174.637 -0.524
RESID 65 (G): CA 47.965 47.965 46.252 1.713
RESID 65 (G): H 7.705 7.705 8.619 -0.914
RESID 66 (D): N 115.761 115.761 121.070 -5.309
RESID 66 (D): HA 4.837 4.837 4.505 0.332
RESID 66 (D): C 177.865 177.865 177.015 0.850
RESID 66 (D): CA 54.199 54.199 55.727 -1.528
RESID 66 (D): CB 40.784 40.784 41.295 -0.511
RESID 66 (D): H 8.266 8.266 8.207 0.059
RESID 67 (G): N 109.034 109.034 104.971 4.063
RESID 67 (G): C 172.364 172.364 172.448 -0.084
RESID 67 (G): CA 45.136 45.136 44.466 0.670
RESID 67 (G): H 8.237 8.237 7.663 0.574
RESID 68 (E): N 117.964 117.964 117.947 0.017
RESID 68 (E): HA 5.169 5.169 4.085 1.084
RESID 68 (E): C 176.201 176.201 175.402 0.799
RESID 68 (E): CA 55.328 55.328 57.320 -1.992
RESID 68 (E): CB 33.900 33.900 29.104 4.796
RESID 68 (E): H 8.415 8.415 8.355 0.060
RESID 69 (V): N 116.232 116.232 116.910 -0.678
RESID 69 (V): HA 4.901 4.901 4.613 0.288
RESID 69 (V): C 174.378 174.378 174.852 -0.474
RESID 69 (V): CA 59.551 59.551 59.602 -0.051
RESID 69 (V): CB 35.098 35.098 36.073 -0.975
RESID 69 (V): H 9.134 9.134 8.823 0.311
RESID 70 (D): N 121.337 121.337 122.297 -0.960
RESID 70 (D): HA 5.531 5.531 5.053 0.478
RESID 70 (D): C 176.081 176.081 177.158 -1.077
RESID 70 (D): CA 51.315 51.315 52.703 -1.388
RESID 70 (D): CB 42.873 42.873 43.183 -0.310
RESID 70 (D): H 8.233 8.233 8.105 0.128
RESID 71 (F): N 119.131 119.131 122.690 -3.559
RESID 71 (F): HA 3.449 3.449 3.566 -0.117
RESID 71 (F): C 176.693 176.693 176.384 0.309
RESID 71 (F): CA 61.576 61.576 61.576 -0.000
RESID 71 (F): CB 40.468 40.468 38.941 1.527
RESID 71 (F): H 9.370 9.370 8.666 0.704
RESID 72 (Q): N 116.462 116.462 116.416 0.046
RESID 72 (Q): HA 3.438 3.438 3.805 -0.367
RESID 72 (Q): C 177.396 177.396 178.430 -1.034
RESID 72 (Q): CA 60.767 60.767 59.263 1.504
RESID 72 (Q): CB 28.783 28.783 28.048 0.735
RESID 72 (Q): H 8.096 8.096 8.781 -0.685
RESID 73 (E): N 119.541 119.541 119.592 -0.051
RESID 73 (E): HA 3.987 3.987 4.016 -0.029
RESID 73 (E): C 178.861 178.861 178.601 0.260
RESID 73 (E): CA 59.279 59.279 58.644 0.635
RESID 73 (E): CB 30.306 30.306 29.555 0.751
RESID 73 (E): H 8.139 8.139 7.691 0.448
RESID 74 (Y): N 122.065 122.065 121.762 0.303
RESID 74 (Y): HA 4.322 4.322 4.104 0.218
RESID 74 (Y): C 175.562 175.562 177.184 -1.622
RESID 74 (Y): CA 60.327 60.327 61.411 -1.084
RESID 74 (Y): CB 36.867 36.867 38.476 -1.609
RESID 74 (Y): H 8.157 8.157 7.893 0.264
RESID 75 (V): N 119.872 119.872 116.009 3.863
RESID 75 (V): HA 2.670 2.670 3.018 -0.348
RESID 75 (V): C 177.425 177.425 177.541 -0.116
RESID 75 (V): CA 67.001 67.001 65.706 1.295
RESID 75 (V): CB 30.701 30.701 30.729 -0.028
RESID 75 (V): H 7.915 7.915 7.525 0.390
RESID 76 (V): N 119.169 119.169 120.070 -0.901
RESID 76 (V): HA 3.350 3.350 3.497 -0.147
RESID 76 (V): C 178.933 178.933 178.053 0.880
RESID 76 (V): CA 66.800 66.800 66.188 0.612
RESID 76 (V): CB 31.600 31.600 31.098 0.502
RESID 76 (V): H 7.545 7.545 7.044 0.501
RESID 77 (L): N 121.356 121.356 119.777 1.579
RESID 77 (L): HA 4.179 4.179 3.800 0.379
RESID 77 (L): C 179.226 179.226 179.222 0.004
RESID 77 (L): CA 58.273 58.273 58.192 0.081
RESID 77 (L): CB 41.992 41.992 41.418 0.574
RESID 77 (L): H 7.789 7.789 7.658 0.131
RESID 78 (V): N 119.358 119.358 117.531 1.827
RESID 78 (V): HA 3.453 3.453 3.549 -0.096
RESID 78 (V): C 180.653 180.653 177.154 3.499
RESID 78 (V): CA 67.253 67.253 65.809 1.444
RESID 78 (V): CB 31.392 31.392 30.925 0.467
RESID 78 (V): H 8.350 8.350 7.783 0.567
RESID 79 (A): N 125.018 125.018 119.747 5.271
RESID 79 (A): HA 4.038 4.038 4.099 -0.061
RESID 79 (A): C 178.321 178.321 178.367 -0.046
RESID 79 (A): CA 56.081 56.081 53.785 2.296
RESID 79 (A): CB 18.289 18.289 18.185 0.104
RESID 79 (A): H 9.009 9.009 7.303 1.706
RESID 80 (A): N 121.933 121.933 123.515 -1.582
RESID 80 (A): HA 4.003 4.003 4.027 -0.024
RESID 80 (A): C 181.548 181.548 179.298 2.250
RESID 80 (A): CA 55.419 55.419 54.958 0.461
RESID 80 (A): CB 17.669 17.669 18.089 -0.420
RESID 80 (A): H 8.311 8.311 7.200 1.111
RESID 81 (L): N 117.563 117.563 114.801 2.762
RESID 81 (L): HA 4.033 4.033 3.998 0.034
RESID 81 (L): C 178.536 178.536 178.475 0.061
RESID 81 (L): CA 57.663 57.663 57.462 0.201
RESID 81 (L): CB 41.953 41.953 41.241 0.712
RESID 81 (L): H 8.056 8.056 7.527 0.529
RESID 82 (T): N 117.473 117.473 117.223 0.250
RESID 82 (T): HA 3.669 3.669 3.221 0.448
RESID 82 (T): C 176.658 176.658 176.323 0.335
RESID 82 (T): CA 68.836 68.836 66.802 2.034
RESID 82 (T): CB 67.515 67.515 68.285 -0.770
RESID 82 (T): H 8.299 8.299 7.195 1.104
RESID 83 (V): N 121.111 121.111 120.803 0.308
RESID 83 (V): HA 3.126 3.126 3.619 -0.493
RESID 83 (V): C 176.323 176.323 177.324 -1.001
RESID 83 (V): CA 65.247 65.247 66.171 -0.924
RESID 83 (V): CB 31.022 31.022 31.370 -0.348
RESID 83 (V): H 7.953 7.953 7.651 0.302
RESID 84 (A): N 117.068 117.068 121.097 -4.029
RESID 84 (A): HA 4.573 4.573 4.006 0.567
RESID 84 (A): C 177.919 177.919 177.978 -0.059
RESID 84 (A): CA 54.020 54.020 54.951 -0.931
RESID 84 (A): CB 20.943 20.943 18.422 2.521
RESID 84 (A): H 7.105 7.105 7.483 -0.378
RESID 85 (C): N 112.195 112.195 115.880 -3.685
RESID 85 (C): HA 4.540 4.540 4.669 -0.129
RESID 85 (C): C 173.282 173.282 175.768 -2.486
RESID 85 (C): CA 60.342 60.342 58.917 1.425
RESID 85 (C): CB 32.440 32.440 27.597 4.843
RESID 85 (C): H 7.371 7.371 7.627 -0.256
RESID 86 (N): N 118.815 118.815 119.843 -1.028
RESID 86 (N): HA 4.497 4.497 4.417 0.080
RESID 86 (N): CA 54.737 54.737 56.499 -1.762
RESID 86 (N): CB 42.130 42.130 38.909 3.221
RESID 86 (N): H 8.347 8.347 8.484 -0.137
RESID 87 (N): HA 4.325 4.325 4.630 -0.305
RESID 87 (N): C 176.216 176.216 174.706 1.510
RESID 87 (N): CA 56.570 56.570 53.933 2.637
RESID 87 (N): CB 38.479 38.479 37.645 0.834
RESID 88 (F): N 120.522 120.522 119.204 1.318
RESID 88 (F): HA 4.097 4.097 4.164 -0.067
RESID 88 (F): C 176.803 176.803 175.866 0.937
RESID 88 (F): CA 61.023 61.023 60.853 0.170
RESID 88 (F): CB 39.682 39.682 39.244 0.438
RESID 88 (F): H 8.642 8.642 8.504 0.138
RESID 89 (F): N 112.727 112.727 116.940 -4.213
RESID 89 (F): HA 3.803 3.803 4.391 -0.588
RESID 89 (F): C 173.691 173.691 176.028 -2.337
RESID 89 (F): CA 59.208 59.208 59.665 -0.457
RESID 89 (F): CB 39.029 39.029 38.647 0.382
RESID 89 (F): H 7.408 7.408 8.296 -0.888
RESID 90 (W): N 118.731 118.731 121.094 -2.363
RESID 90 (W): HA 4.590 4.590 4.523 0.067
RESID 90 (W): C 175.269 175.269 176.568 -1.299
RESID 90 (W): CA 56.840 56.840 57.875 -1.035
RESID 90 (W): CB 31.400 31.400 28.124 3.276
RESID 90 (W): H 7.359 7.359 8.067 -0.708
RESID 91 (E): N 121.302 121.302 123.612 -2.310
RESID 91 (E): HA 4.342 4.342 3.940 0.402
RESID 91 (E): C 176.081 176.081 177.295 -1.214
RESID 91 (E): CA 56.857 56.857 58.152 -1.295
RESID 91 (E): CB 30.548 30.548 29.855 0.693
RESID 91 (E): H 7.766 7.766 8.528 -0.762
RESID 92 (N): N 120.522 120.522 117.268 3.254
RESID 92 (N): HA 4.767 4.767 4.495 0.272
RESID 92 (N): C 174.283 174.283 175.398 -1.115
RESID 92 (N): CA 53.407 53.407 55.019 -1.612
RESID 92 (N): CB 39.276 39.276 37.801 1.475
RESID 92 (N): H 8.462 8.462 8.476 -0.014
N HA C CA CB H
RESID 3 (E): 3.082 -0.001 0.994 1.473 -0.430 0.302
RESID 4 (L): 0.562 -0.118 -0.034 0.459 0.321 1.329
RESID 5 (E): 0.316 -0.810 -0.035 0.340 0.007 0.148
RESID 6 (T): 1.863 -0.432 0.870 2.908 0.159 0.824
RESID 7 (A): 0.862 0.237 0.161 0.375 -0.002 0.605
RESID 8 (M): -0.434 0.476 1.068 -0.005 -2.263 0.377
RESID 9 (E): 0.165 0.064 0.295 1.390 -0.343 0.642
RESID 10 (T): 2.283 -0.104 -0.309 1.511 -0.685 0.508
RESID 11 (L): -1.170 -0.196 2.804 1.991 -0.300 0.863
RESID 12 (I): 2.308 -0.076 -0.643 1.832 0.828 0.299
RESID 13 (N): 1.595 -0.149 2.035 0.499 -0.197 0.741
RESID 14 (V): 3.795 0.252 0.039 1.931 -0.057 1.445
RESID 15 (F): -2.542 -0.291 1.049 0.606 0.369 0.039
RESID 16 (H): 0.825 0.829 0.818 -1.587 1.883 0.764
RESID 17 (A): 0.078 -0.204 0.499 0.397 -0.363 1.209
RESID 18 (H): -1.231 -0.287 ----- 0.691 2.225 -0.195
RESID 19 (S): 5.856 0.115 1.054 0.698 -1.545 1.596
RESID 20 (G): -3.058 ----- 1.595 1.564 ----- 0.793
RESID 21 (K): -1.413 0.161 0.447 -0.312 2.200 -1.092
RESID 22 (E): -5.087 0.076 -0.848 -0.785 1.483 -0.738
RESID 23 (G): -2.333 ----- 0.326 1.565 ----- -0.031
RESID 24 (D): 3.448 -0.185 0.280 1.435 0.392 0.093
RESID 25 (K): 6.810 0.365 -0.716 -0.862 -0.164 -0.065
RESID 26 (Y): 4.174 0.408 1.127 0.462 -2.493 0.923
RESID 27 (K): -3.028 0.678 -0.565 -0.966 3.514 0.159
RESID 28 (L): -4.054 0.133 0.615 -0.678 1.320 0.165
RESID 29 (S): 3.167 0.285 0.194 0.829 -0.702 0.298
RESID 30 (K): 1.182 -0.174 0.655 1.906 -0.090 -0.071
RESID 31 (K): 2.953 0.112 0.210 0.762 1.356 0.528
RESID 32 (Q): 1.652 -0.065 1.306 0.668 0.358 -0.166
RESID 33 (L): 2.790 0.061 -1.623 -0.656 -1.089 1.250
RESID 34 (K): 1.942 -0.326 -1.140 1.159 -0.046 0.864
RESID 35 (E): -2.202 -0.073 0.086 0.824 -0.357 -0.452
RESID 36 (L): 1.448 -0.105 0.776 1.155 0.882 -0.412
RESID 37 (L): 1.716 -0.059 -0.815 0.363 0.112 1.332
RESID 38 (Q): -3.670 -0.561 -1.286 0.475 0.321 0.212
RESID 39 (T): -5.008 0.331 0.932 -1.160 0.927 -1.018
RESID 40 (E): 0.201 0.252 -0.484 -0.106 -0.819 0.632
RESID 41 (L): -3.063 0.457 1.524 -1.133 1.082 -0.856
RESID 42 (S): -5.361 -0.699 1.589 3.532 -0.689 -1.407
RESID 43 (G): 4.425 ----- 2.943 2.307 ----- 1.031
RESID 44 (F): 4.913 0.312 0.825 -2.281 -2.754 0.249
RESID 45 (L): 0.390 -0.059 1.554 0.760 -0.038 0.576
RESID 46 (D): -0.986 0.266 -0.229 0.225 0.737 -0.532
RESID 47 (A): 3.454 0.123 -0.171 -1.833 -1.424 0.373
RESID 48 (Q): -0.256 0.197 -0.163 0.552 4.451 -0.511
RESID 49 (K): -0.483 0.042 -0.862 -1.706 -1.511 -0.558
RESID 50 (D): 2.710 -0.029 -0.433 -0.838 -2.877 -0.330
RESID 51 (V): 4.407 -0.353 1.580 0.998 -1.410 -0.585
RESID 52 (D): -2.582 0.101 0.401 -0.605 0.756 -0.602
RESID 53 (A): 0.519 -0.051 1.340 0.008 0.485 -0.925
RESID 54 (V): -0.522 -0.311 0.021 1.325 0.068 -0.239
RESID 55 (D): -0.794 -0.182 0.441 0.745 0.713 0.112
RESID 56 (K): -3.099 0.030 0.807 -0.213 0.121 0.200
RESID 57 (V): -0.648 0.011 0.598 0.252 0.406 -0.284
RESID 58 (M): -1.911 -0.013 1.228 -0.593 -0.874 0.861
RESID 59 (K): -2.487 0.073 -0.131 -0.179 0.120 0.221
RESID 60 (E): 1.087 -0.125 0.430 0.462 -0.622 -0.956
RESID 61 (L): -1.707 -0.106 0.151 -0.345 -1.226 0.244
RESID 62 (D): -3.018 0.116 0.508 -0.428 1.415 -0.771
RESID 63 (E): -0.172 0.102 -1.152 -0.963 0.174 0.217
RESID 64 (N): 2.182 0.412 -0.160 -1.264 0.228 0.055
RESID 65 (G): -1.559 ----- -0.524 1.713 ----- -0.914
RESID 66 (D): -5.309 0.332 0.850 -1.528 -0.511 0.059
RESID 67 (G): 4.063 ----- -0.084 0.670 ----- 0.574
RESID 68 (E): 0.017 1.084 0.799 -1.992 4.796 0.060
RESID 69 (V): -0.678 0.288 -0.474 -0.051 -0.975 0.311
RESID 70 (D): -0.960 0.478 -1.077 -1.388 -0.310 0.128
RESID 71 (F): -3.559 -0.117 0.309 -0.000 1.527 0.704
RESID 72 (Q): 0.046 -0.367 -1.034 1.504 0.735 -0.685
RESID 73 (E): -0.051 -0.029 0.260 0.635 0.751 0.448
RESID 74 (Y): 0.303 0.218 -1.622 -1.084 -1.609 0.264
RESID 75 (V): 3.863 -0.348 -0.116 1.295 -0.028 0.390
RESID 76 (V): -0.901 -0.147 0.880 0.612 0.502 0.501
RESID 77 (L): 1.579 0.379 0.004 0.081 0.574 0.131
RESID 78 (V): 1.827 -0.096 3.499 1.444 0.467 0.567
RESID 79 (A): 5.271 -0.061 -0.046 2.296 0.104 1.706
RESID 80 (A): -1.582 -0.024 2.250 0.461 -0.420 1.111
RESID 81 (L): 2.762 0.034 0.061 0.201 0.712 0.529
RESID 82 (T): 0.250 0.448 0.335 2.034 -0.770 1.104
RESID 83 (V): 0.308 -0.493 -1.001 -0.924 -0.348 0.302
RESID 84 (A): -4.029 0.567 -0.059 -0.931 2.521 -0.378
RESID 85 (C): -3.685 -0.129 -2.486 1.425 4.843 -0.256
RESID 86 (N): -1.028 0.080 ----- -1.762 3.221 -0.137
RESID 87 (N): ----- -0.305 1.510 2.637 0.834 -----
RESID 88 (F): 1.318 -0.067 0.937 0.170 0.438 0.138
RESID 89 (F): -4.213 -0.588 -2.337 -0.457 0.382 -0.888
RESID 90 (W): -2.363 0.067 -1.299 -1.035 3.276 -0.708
RESID 91 (E): -2.310 0.402 -1.214 -1.295 0.693 -0.762
RESID 92 (N): 3.254 0.272 -1.115 -1.612 1.475 -0.014
DATA CS_STAT_INFO N RMS: 2.764 ppm Count: 90 Average Difference: -0.147 +/- 2.776 ppm
DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 96 Average Difference: -0.044 +/- 0.310 ppm
DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 89 Average Difference: -0.250 +/- 1.076 ppm
DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 91 Average Difference: -0.281 +/- 1.214 ppm
DATA CS_STAT_INFO CB RMS: 1.485 ppm Count: 86 Average Difference: -0.307 +/- 1.461 ppm
DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 90 Average Difference: -0.174 +/- 0.674 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 117.023 1.675
RESID 2 (S): HA 4.691 4.691 4.733 -0.042
RESID 2 (S): C 175.496 175.496 174.630 0.866
RESID 2 (S): CA 57.481 57.481 56.931 0.550
RESID 2 (S): CB 65.371 65.371 66.319 -0.948
RESID 2 (S): H 9.211 9.211 8.473 0.738
RESID 3 (E): N 122.860 122.860 122.379 0.481
RESID 3 (E): HA 4.115 4.115 4.112 0.003
RESID 3 (E): C 179.171 179.171 178.710 0.461
RESID 3 (E): CA 60.757 60.757 58.927 1.830
RESID 3 (E): CB 29.039 29.039 29.885 -0.846
RESID 3 (E): H 9.205 9.205 8.891 0.314
RESID 4 (L): N 120.718 120.718 120.492 0.226
RESID 4 (L): HA 4.036 4.036 4.183 -0.147
RESID 4 (L): C 178.360 178.360 178.422 -0.062
RESID 4 (L): CA 57.911 57.911 57.634 0.277
RESID 4 (L): CB 42.362 42.362 41.728 0.634
RESID 4 (L): H 8.854 8.854 7.932 0.922
RESID 5 (E): N 118.542 118.542 118.181 0.361
RESID 5 (E): HA 3.255 3.255 4.020 -0.765
RESID 5 (E): C 179.204 179.204 179.166 0.038
RESID 5 (E): CA 59.817 59.817 59.656 0.161
RESID 5 (E): CB 29.203 29.203 29.421 -0.218
RESID 5 (E): H 7.791 7.791 8.494 -0.703
RESID 6 (T): N 115.783 115.783 113.593 2.190
RESID 6 (T): HA 4.017 4.017 4.195 -0.178
RESID 6 (T): C 176.807 176.807 175.860 0.947
RESID 6 (T): CA 66.668 66.668 63.971 2.697
RESID 6 (T): CB 68.763 68.763 68.774 -0.011
RESID 6 (T): H 8.371 8.371 8.214 0.157
RESID 7 (A): N 125.707 125.707 124.910 0.797
RESID 7 (A): HA 4.272 4.272 4.037 0.235
RESID 7 (A): C 179.856 179.856 179.705 0.151
RESID 7 (A): CA 55.702 55.702 55.126 0.576
RESID 7 (A): CB 18.230 18.230 18.322 -0.092
RESID 7 (A): H 8.267 8.267 7.476 0.791
RESID 8 (M): N 115.222 115.222 115.637 -0.415
RESID 8 (M): HA 4.858 4.858 4.414 0.444
RESID 8 (M): C 179.635 179.635 178.625 1.010
RESID 8 (M): CA 56.669 56.669 56.549 0.120
RESID 8 (M): CB 29.136 29.136 31.312 -2.176
RESID 8 (M): H 8.106 8.106 7.678 0.428
RESID 9 (E): N 120.456 120.456 118.212 2.244
RESID 9 (E): HA 4.115 4.115 4.179 -0.064
RESID 9 (E): C 179.531 179.531 179.098 0.433
RESID 9 (E): CA 60.631 60.631 59.238 1.393
RESID 9 (E): CB 28.977 28.977 29.012 -0.035
RESID 9 (E): H 8.658 8.658 8.027 0.631
RESID 10 (T): N 118.547 118.547 116.679 1.868
RESID 10 (T): HA 4.116 4.116 4.256 -0.140
RESID 10 (T): C 175.942 175.942 176.273 -0.331
RESID 10 (T): CA 67.521 67.521 66.118 1.403
RESID 10 (T): CB 67.933 67.933 68.941 -1.008
RESID 10 (T): H 8.417 8.417 7.579 0.838
RESID 11 (L): N 121.715 121.715 123.008 -1.293
RESID 11 (L): HA 4.067 4.067 4.258 -0.191
RESID 11 (L): C 181.784 181.784 179.384 2.400
RESID 11 (L): CA 60.443 60.443 58.419 2.024
RESID 11 (L): CB 41.993 41.993 41.974 0.019
RESID 11 (L): H 8.324 8.324 7.572 0.752
RESID 12 (I): N 121.081 121.081 119.693 1.388
RESID 12 (I): HA 3.564 3.564 3.857 -0.293
RESID 12 (I): C 176.221 176.221 177.387 -1.166
RESID 12 (I): CA 66.178 66.178 63.932 2.246
RESID 12 (I): CB 38.395 38.395 37.050 1.345
RESID 12 (I): H 8.419 8.419 8.595 -0.176
RESID 13 (N): N 120.254 120.254 118.530 1.724
RESID 13 (N): HA 4.370 4.370 4.487 -0.117
RESID 13 (N): C 179.124 179.124 177.709 1.415
RESID 13 (N): CA 56.615 56.615 55.932 0.683
RESID 13 (N): CB 38.155 38.155 38.527 -0.372
RESID 13 (N): H 8.593 8.593 7.835 0.758
RESID 14 (V): N 121.599 121.599 119.260 2.339
RESID 14 (V): HA 3.856 3.856 3.528 0.328
RESID 14 (V): C 177.155 177.155 176.950 0.205
RESID 14 (V): CA 66.705 66.705 65.016 1.689
RESID 14 (V): CB 31.884 31.884 31.485 0.399
RESID 14 (V): H 8.838 8.838 7.450 1.388
RESID 15 (F): N 120.139 120.139 122.311 -2.172
RESID 15 (F): HA 3.599 3.599 3.855 -0.256
RESID 15 (F): C 177.601 177.601 176.602 0.999
RESID 15 (F): CA 62.399 62.399 62.162 0.237
RESID 15 (F): CB 39.632 39.632 39.170 0.462
RESID 15 (F): H 7.456 7.456 8.411 -0.955
RESID 16 (H): N 118.175 118.175 116.242 1.933
RESID 16 (H): HA 5.143 5.143 4.231 0.912
RESID 16 (H): C 177.972 177.972 177.136 0.836
RESID 16 (H): CA 55.795 55.795 57.310 -1.516
RESID 16 (H): CB 30.327 30.327 28.591 1.736
RESID 16 (H): H 9.137 9.137 8.334 0.803
RESID 17 (A): N 121.734 121.734 123.062 -1.328
RESID 17 (A): HA 3.820 3.820 4.044 -0.224
RESID 17 (A): C 178.713 178.713 179.199 -0.486
RESID 17 (A): CA 54.617 54.617 54.622 -0.005
RESID 17 (A): CB 17.700 17.700 17.655 0.045
RESID 17 (A): H 8.133 8.133 7.047 1.086
RESID 18 (H): N 113.408 113.408 115.918 -2.510
RESID 18 (H): HA 4.320 4.320 4.559 -0.239
RESID 18 (H): CA 57.837 57.837 57.657 0.180
RESID 18 (H): CB 32.648 32.648 30.079 2.569
RESID 18 (H): H 7.286 7.286 7.479 -0.193
RESID 19 (S): N 120.877 120.877 115.867 5.010
RESID 19 (S): HA 4.124 4.124 4.080 0.044
RESID 19 (S): C 176.676 176.676 176.106 0.570
RESID 19 (S): CA 60.979 60.979 61.246 -0.267
RESID 19 (S): CB 61.813 61.813 63.183 -1.370
RESID 19 (S): H 9.322 9.322 7.803 1.519
RESID 20 (G): N 107.206 107.206 108.852 -1.646
RESID 20 (G): C 174.913 174.913 173.998 0.915
RESID 20 (G): CA 45.281 45.281 45.180 0.101
RESID 20 (G): H 8.233 8.233 8.112 0.121
RESID 21 (K): N 118.717 118.717 120.836 -2.119
RESID 21 (K): HA 4.041 4.041 4.043 -0.002
RESID 21 (K): C 176.623 176.623 176.145 0.478
RESID 21 (K): CA 58.185 58.185 56.590 1.595
RESID 21 (K): CB 33.157 33.157 33.091 0.066
RESID 21 (K): H 7.333 7.333 7.165 0.168
RESID 22 (E): N 116.257 116.257 121.504 -5.247
RESID 22 (E): HA 4.441 4.441 4.041 0.400
RESID 22 (E): C 175.554 175.554 176.699 -1.145
RESID 22 (E): CA 55.488 55.488 58.041 -2.553
RESID 22 (E): CB 31.892 31.892 29.218 2.674
RESID 22 (E): H 7.603 7.603 8.451 -0.848
RESID 23 (G): N 108.614 108.614 114.532 -5.918
RESID 23 (G): C 173.976 173.976 173.494 0.482
RESID 23 (G): CA 46.024 46.024 44.431 1.593
RESID 23 (G): H 8.261 8.261 8.569 -0.308
RESID 24 (D): N 124.252 124.252 123.576 0.676
RESID 24 (D): HA 4.559 4.559 4.631 -0.072
RESID 24 (D): C 177.376 177.376 176.583 0.793
RESID 24 (D): CA 53.824 53.824 54.481 -0.657
RESID 24 (D): CB 42.692 42.692 41.106 1.586
RESID 24 (D): H 8.313 8.313 8.458 -0.145
RESID 25 (K): N 125.006 125.006 120.195 4.811
RESID 25 (K): HA 4.137 4.137 3.935 0.202
RESID 25 (K): C 175.980 175.980 176.601 -0.621
RESID 25 (K): CA 57.436 57.436 58.392 -0.956
RESID 25 (K): CB 32.345 32.345 33.034 -0.689
RESID 25 (K): H 8.327 8.327 8.644 -0.317
RESID 26 (Y): N 117.300 117.300 115.935 1.365
RESID 26 (Y): HA 5.086 5.086 4.676 0.410
RESID 26 (Y): C 175.592 175.592 174.700 0.892
RESID 26 (Y): CA 57.552 57.552 57.172 0.380
RESID 26 (Y): CB 38.052 38.052 39.255 -1.204
RESID 26 (Y): H 8.490 8.490 8.045 0.445
RESID 27 (K): N 117.820 117.820 119.834 -2.014
RESID 27 (K): HA 5.503 5.503 4.785 0.718
RESID 27 (K): C 174.259 174.259 174.785 -0.526
RESID 27 (K): CA 54.094 54.094 54.632 -0.538
RESID 27 (K): CB 37.626 37.626 35.501 2.125
RESID 27 (K): H 7.793 7.793 7.565 0.228
RESID 28 (L): N 120.282 120.282 125.098 -4.816
RESID 28 (L): HA 4.748 4.748 4.567 0.181
RESID 28 (L): C 176.038 176.038 175.622 0.416
RESID 28 (L): CA 53.042 53.042 53.364 -0.321
RESID 28 (L): CB 46.382 46.382 44.511 1.871
RESID 28 (L): H 8.692 8.692 8.400 0.292
RESID 29 (S): N 119.669 119.669 120.206 -0.537
RESID 29 (S): HA 5.121 5.121 4.565 0.556
RESID 29 (S): C 175.936 175.936 175.326 0.610
RESID 29 (S): CA 57.760 57.760 57.887 -0.127
RESID 29 (S): CB 64.689 64.689 64.671 0.018
RESID 29 (S): H 8.797 8.797 8.516 0.281
RESID 30 (K): N 124.194 124.194 121.659 2.535
RESID 30 (K): HA 3.861 3.861 4.208 -0.347
RESID 30 (K): C 178.523 178.523 178.572 -0.049
RESID 30 (K): CA 61.591 61.591 59.454 2.137
RESID 30 (K): CB 32.004 32.004 32.513 -0.509
RESID 30 (K): H 8.842 8.842 8.098 0.744
RESID 31 (K): N 119.922 119.922 119.575 0.347
RESID 31 (K): HA 4.157 4.157 3.928 0.229
RESID 31 (K): C 179.293 179.293 179.431 -0.138
RESID 31 (K): CA 59.426 59.426 59.567 -0.141
RESID 31 (K): CB 32.586 32.586 32.024 0.562
RESID 31 (K): H 8.786 8.786 8.307 0.479
RESID 32 (Q): N 119.859 119.859 117.570 2.289
RESID 32 (Q): HA 4.117 4.117 4.194 -0.077
RESID 32 (Q): C 179.272 179.272 178.223 1.049
RESID 32 (Q): CA 58.178 58.178 58.155 0.023
RESID 32 (Q): CB 28.820 28.820 28.570 0.250
RESID 32 (Q): H 7.769 7.769 7.586 0.183
RESID 33 (L): N 122.146 122.146 122.140 0.006
RESID 33 (L): HA 4.045 4.045 3.913 0.132
RESID 33 (L): C 177.408 177.408 178.199 -0.791
RESID 33 (L): CA 57.335 57.335 58.871 -1.536
RESID 33 (L): CB 40.547 40.547 41.686 -1.139
RESID 33 (L): H 8.918 8.918 7.411 1.507
RESID 34 (K): N 120.726 120.726 118.019 2.707
RESID 34 (K): HA 3.626 3.626 3.951 -0.325
RESID 34 (K): C 177.675 177.675 179.050 -1.375
RESID 34 (K): CA 60.985 60.985 59.477 1.508
RESID 34 (K): CB 32.000 32.000 32.128 -0.128
RESID 34 (K): H 8.423 8.423 7.598 0.825
RESID 35 (E): N 116.999 116.999 119.236 -2.237
RESID 35 (E): HA 4.070 4.070 4.091 -0.021
RESID 35 (E): C 179.003 179.003 178.348 0.655
RESID 35 (E): CA 59.502 59.502 59.054 0.448
RESID 35 (E): CB 29.395 29.395 30.008 -0.613
RESID 35 (E): H 7.186 7.186 7.374 -0.188
RESID 36 (L): N 122.908 122.908 117.148 5.760
RESID 36 (L): HA 3.713 3.713 4.273 -0.560
RESID 36 (L): C 178.810 178.810 178.546 0.264
RESID 36 (L): CA 59.433 59.433 57.457 1.976
RESID 36 (L): CB 42.303 42.303 41.373 0.930
RESID 36 (L): H 8.141 8.141 8.283 -0.142
RESID 37 (L): N 119.746 119.746 121.195 -1.449
RESID 37 (L): HA 3.689 3.689 3.822 -0.133
RESID 37 (L): C 178.128 178.128 179.154 -1.026
RESID 37 (L): CA 58.416 58.416 58.902 -0.486
RESID 37 (L): CB 41.523 41.523 41.592 -0.069
RESID 37 (L): H 8.772 8.772 8.581 0.191
RESID 38 (Q): N 113.312 113.312 117.172 -3.860
RESID 38 (Q): HA 3.767 3.767 4.087 -0.320
RESID 38 (Q): C 177.536 177.536 178.102 -0.566
RESID 38 (Q): CA 58.786 58.786 58.509 0.277
RESID 38 (Q): CB 29.014 29.014 28.668 0.346
RESID 38 (Q): H 8.082 8.082 7.844 0.238
RESID 39 (T): N 109.779 109.779 114.718 -4.939
RESID 39 (T): HA 4.312 4.312 4.077 0.235
RESID 39 (T): C 176.802 176.802 176.046 0.756
RESID 39 (T): CA 64.576 64.576 65.048 -0.472
RESID 39 (T): CB 69.847 69.847 68.839 1.008
RESID 39 (T): H 7.683 7.683 7.613 0.070
RESID 40 (E): N 118.440 118.440 119.331 -0.891
RESID 40 (E): HA 4.716 4.716 4.296 0.420
RESID 40 (E): C 177.106 177.106 177.730 -0.624
RESID 40 (E): CA 56.922 56.922 58.005 -1.083
RESID 40 (E): CB 30.262 30.262 30.188 0.074
RESID 40 (E): H 8.971 8.971 8.284 0.687
RESID 41 (L): N 119.219 119.219 120.323 -1.104
RESID 41 (L): HA 5.128 5.128 4.385 0.743
RESID 41 (L): C 177.669 177.669 177.390 0.279
RESID 41 (L): CA 53.300 53.300 55.352 -2.052
RESID 41 (L): CB 42.208 42.208 42.969 -0.761
RESID 41 (L): H 7.733 7.733 8.107 -0.374
RESID 42 (S): N 112.897 112.897 111.239 1.658
RESID 42 (S): HA 3.880 3.880 4.152 -0.272
RESID 42 (S): C 176.429 176.429 174.468 1.961
RESID 42 (S): CA 61.867 61.867 58.365 3.502
RESID 42 (S): CB 62.864 62.864 61.982 0.882
RESID 42 (S): H 6.915 6.915 8.643 -1.728
RESID 43 (G): N 114.357 114.357 106.376 7.981
RESID 43 (G): C 178.051 178.051 174.628 3.423
RESID 43 (G): CA 46.844 46.844 45.120 1.724
RESID 43 (G): H 9.244 9.244 8.158 1.086
RESID 44 (F): N 124.297 124.297 120.145 4.152
RESID 44 (F): HA 4.593 4.593 4.223 0.370
RESID 44 (F): C 178.168 178.168 176.761 1.407
RESID 44 (F): CA 57.510 57.510 60.022 -2.512
RESID 44 (F): CB 36.143 36.143 38.423 -2.280
RESID 44 (F): H 8.273 8.273 7.907 0.366
RESID 45 (L): N 116.097 116.097 114.005 2.092
RESID 45 (L): HA 4.176 4.176 4.420 -0.244
RESID 45 (L): C 179.069 179.069 178.345 0.724
RESID 45 (L): CA 57.580 57.580 56.911 0.669
RESID 45 (L): CB 41.377 41.377 41.542 -0.165
RESID 45 (L): H 8.559 8.559 7.692 0.867
RESID 46 (D): N 119.849 119.849 121.767 -1.918
RESID 46 (D): HA 4.713 4.713 4.505 0.208
RESID 46 (D): C 176.152 176.152 175.651 0.501
RESID 46 (D): CA 55.845 55.845 55.083 0.763
RESID 46 (D): CB 41.640 41.640 40.358 1.282
RESID 46 (D): H 7.707 7.707 8.462 -0.755
RESID 47 (A): N 124.027 124.027 121.511 2.516
RESID 47 (A): HA 4.608 4.608 4.575 0.033
RESID 47 (A): C 176.271 176.271 176.045 0.226
RESID 47 (A): CA 50.721 50.721 51.720 -0.999
RESID 47 (A): CB 18.985 18.985 19.643 -0.658
RESID 47 (A): H 7.710 7.710 7.121 0.589
RESID 48 (Q): N 117.138 117.138 119.061 -1.923
RESID 48 (Q): HA 4.115 4.115 4.211 -0.096
RESID 48 (Q): C 175.907 175.907 175.873 0.034
RESID 48 (Q): CA 57.074 57.074 56.132 0.942
RESID 48 (Q): CB 30.504 30.504 28.903 1.601
RESID 48 (Q): H 7.562 7.562 7.733 -0.171
RESID 49 (K): N 121.265 121.265 125.154 -3.889
RESID 49 (K): HA 4.149 4.149 4.366 -0.217
RESID 49 (K): C 176.157 176.157 176.731 -0.574
RESID 49 (K): CA 56.337 56.337 56.884 -0.547
RESID 49 (K): CB 31.231 31.231 33.031 -1.800
RESID 49 (K): H 7.974 7.974 8.636 -0.662
RESID 50 (D): N 119.019 119.019 119.710 -0.691
RESID 50 (D): HA 4.682 4.682 4.577 0.105
RESID 50 (D): C 175.466 175.466 175.845 -0.379
RESID 50 (D): CA 51.810 51.810 54.327 -2.517
RESID 50 (D): CB 39.955 39.955 41.813 -1.858
RESID 50 (D): H 7.523 7.523 8.225 -0.702
RESID 51 (V): N 121.906 121.906 118.999 2.907
RESID 51 (V): HA 3.861 3.861 4.302 -0.441
RESID 51 (V): C 178.158 178.158 175.598 2.560
RESID 51 (V): CA 64.804 64.804 63.316 1.488
RESID 51 (V): CB 31.831 31.831 33.371 -1.540
RESID 51 (V): H 7.618 7.618 8.185 -0.567
RESID 52 (D): N 119.692 119.692 121.278 -1.586
RESID 52 (D): HA 4.359 4.359 4.380 -0.021
RESID 52 (D): C 178.427 178.427 177.924 0.503
RESID 52 (D): CA 57.359 57.359 56.797 0.562
RESID 52 (D): CB 40.921 40.921 39.132 1.790
RESID 52 (D): H 8.081 8.081 8.296 -0.215
RESID 53 (A): N 122.046 122.046 121.960 0.086
RESID 53 (A): HA 4.020 4.020 4.104 -0.084
RESID 53 (A): C 180.602 180.602 179.597 1.005
RESID 53 (A): CA 54.730 54.730 54.671 0.059
RESID 53 (A): CB 18.867 18.867 17.969 0.898
RESID 53 (A): H 7.538 7.538 8.246 -0.708
RESID 54 (V): N 117.817 117.817 116.271 1.546
RESID 54 (V): HA 3.350 3.350 3.794 -0.444
RESID 54 (V): C 177.718 177.718 177.503 0.215
RESID 54 (V): CA 66.667 66.667 65.576 1.091
RESID 54 (V): CB 31.715 31.715 30.973 0.743
RESID 54 (V): H 7.286 7.286 7.874 -0.588
RESID 55 (D): N 119.601 119.601 120.697 -1.096
RESID 55 (D): HA 4.287 4.287 4.506 -0.219
RESID 55 (D): C 178.508 178.508 178.098 0.410
RESID 55 (D): CA 57.618 57.618 56.640 0.978
RESID 55 (D): CB 41.227 41.227 40.840 0.387
RESID 55 (D): H 8.456 8.456 7.962 0.494
RESID 56 (K): N 117.890 117.890 120.494 -2.604
RESID 56 (K): HA 3.935 3.935 3.986 -0.051
RESID 56 (K): C 179.509 179.509 178.793 0.716
RESID 56 (K): CA 59.889 59.889 59.147 0.742
RESID 56 (K): CB 32.520 32.520 31.927 0.593
RESID 56 (K): H 7.921 7.921 7.622 0.299
RESID 57 (V): N 119.196 119.196 118.303 0.893
RESID 57 (V): HA 3.722 3.722 3.727 -0.005
RESID 57 (V): C 177.928 177.928 177.802 0.126
RESID 57 (V): CA 66.218 66.218 65.499 0.720
RESID 57 (V): CB 32.331 32.331 31.525 0.806
RESID 57 (V): H 7.292 7.292 7.475 -0.183
RESID 58 (M): N 115.902 115.902 117.705 -1.803
RESID 58 (M): HA 4.128 4.128 4.108 0.020
RESID 58 (M): C 178.952 178.952 178.039 0.913
RESID 58 (M): CA 57.582 57.582 58.819 -1.237
RESID 58 (M): CB 31.511 31.511 32.248 -0.737
RESID 58 (M): H 8.313 8.313 7.650 0.663
RESID 59 (K): N 118.845 118.845 119.726 -0.881
RESID 59 (K): HA 4.072 4.072 3.927 0.145
RESID 59 (K): C 179.149 179.149 179.008 0.141
RESID 59 (K): CA 59.160 59.160 59.440 -0.280
RESID 59 (K): CB 32.545 32.545 31.423 1.122
RESID 59 (K): H 8.563 8.563 8.136 0.427
RESID 60 (E): N 119.868 119.868 118.835 1.033
RESID 60 (E): HA 4.032 4.032 4.037 -0.005
RESID 60 (E): C 179.083 179.083 179.201 -0.118
RESID 60 (E): CA 59.766 59.766 59.352 0.414
RESID 60 (E): CB 28.757 28.757 29.180 -0.423
RESID 60 (E): H 7.467 7.467 7.722 -0.255
RESID 61 (L): N 116.866 116.866 118.602 -1.736
RESID 61 (L): HA 3.967 3.967 4.059 -0.092
RESID 61 (L): C 177.870 177.870 177.853 0.017
RESID 61 (L): CA 57.251 57.251 57.581 -0.330
RESID 61 (L): CB 40.770 40.770 41.935 -1.165
RESID 61 (L): H 7.597 7.597 7.169 0.428
RESID 62 (D): N 115.773 115.773 116.860 -1.087
RESID 62 (D): HA 4.487 4.487 4.433 0.054
RESID 62 (D): C 178.871 178.871 178.270 0.601
RESID 62 (D): CA 56.121 56.121 56.257 -0.136
RESID 62 (D): CB 41.826 41.826 41.108 0.718
RESID 62 (D): H 7.509 7.509 8.027 -0.518
RESID 63 (E): N 119.120 119.120 118.767 0.353
RESID 63 (E): HA 4.131 4.131 4.118 0.013
RESID 63 (E): C 176.937 176.937 177.234 -0.297
RESID 63 (E): CA 58.053 58.053 58.170 -0.117
RESID 63 (E): CB 30.119 30.119 29.902 0.217
RESID 63 (E): H 8.068 8.068 8.608 -0.540
RESID 64 (N): N 117.779 117.779 115.675 2.104
RESID 64 (N): HA 5.122 5.122 4.797 0.325
RESID 64 (N): C 176.299 176.299 175.801 0.498
RESID 64 (N): CA 52.221 52.221 52.880 -0.659
RESID 64 (N): CB 38.943 38.943 40.484 -1.541
RESID 64 (N): H 7.719 7.719 7.626 0.093
RESID 65 (G): N 106.860 106.860 107.726 -0.866
RESID 65 (G): C 174.113 174.113 172.834 1.279
RESID 65 (G): CA 47.965 47.965 45.625 2.340
RESID 65 (G): H 7.705 7.705 8.703 -0.998
RESID 66 (D): N 115.761 115.761 119.137 -3.376
RESID 66 (D): HA 4.837 4.837 4.825 0.012
RESID 66 (D): C 177.865 177.865 175.088 2.777
RESID 66 (D): CA 54.199 54.199 53.392 0.807
RESID 66 (D): CB 40.784 40.784 41.288 -0.505
RESID 66 (D): H 8.266 8.266 8.118 0.148
RESID 67 (G): N 109.034 109.034 109.446 -0.412
RESID 67 (G): C 172.364 172.364 172.513 -0.149
RESID 67 (G): CA 45.136 45.136 45.032 0.103
RESID 67 (G): H 8.237 8.237 7.662 0.575
RESID 68 (E): N 117.964 117.964 118.725 -0.761
RESID 68 (E): HA 5.169 5.169 5.051 0.118
RESID 68 (E): C 176.201 176.201 175.610 0.591
RESID 68 (E): CA 55.328 55.328 55.161 0.167
RESID 68 (E): CB 33.900 33.900 32.792 1.107
RESID 68 (E): H 8.415 8.415 8.395 0.020
RESID 69 (V): N 116.232 116.232 120.403 -4.171
RESID 69 (V): HA 4.901 4.901 4.463 0.438
RESID 69 (V): C 174.378 174.378 174.553 -0.175
RESID 69 (V): CA 59.551 59.551 60.575 -1.024
RESID 69 (V): CB 35.098 35.098 34.848 0.250
RESID 69 (V): H 9.134 9.134 8.741 0.393
RESID 70 (D): N 121.337 121.337 123.155 -1.818
RESID 70 (D): HA 5.531 5.531 4.846 0.685
RESID 70 (D): C 176.081 176.081 176.834 -0.753
RESID 70 (D): CA 51.315 51.315 52.953 -1.638
RESID 70 (D): CB 42.873 42.873 43.506 -0.633
RESID 70 (D): H 8.233 8.233 8.489 -0.256
RESID 71 (F): N 119.131 119.131 120.601 -1.470
RESID 71 (F): HA 3.449 3.449 3.888 -0.439
RESID 71 (F): C 176.693 176.693 176.935 -0.242
RESID 71 (F): CA 61.576 61.576 61.700 -0.124
RESID 71 (F): CB 40.468 40.468 39.336 1.132
RESID 71 (F): H 9.370 9.370 8.787 0.583
RESID 72 (Q): N 116.462 116.462 117.188 -0.726
RESID 72 (Q): HA 3.438 3.438 3.891 -0.453
RESID 72 (Q): C 177.396 177.396 178.161 -0.765
RESID 72 (Q): CA 60.767 60.767 59.451 1.316
RESID 72 (Q): CB 28.783 28.783 28.540 0.244
RESID 72 (Q): H 8.096 8.096 8.548 -0.452
RESID 73 (E): N 119.541 119.541 118.821 0.720
RESID 73 (E): HA 3.987 3.987 4.093 -0.106
RESID 73 (E): C 178.861 178.861 178.730 0.131
RESID 73 (E): CA 59.279 59.279 58.680 0.599
RESID 73 (E): CB 30.306 30.306 28.783 1.523
RESID 73 (E): H 8.139 8.139 8.396 -0.257
RESID 74 (Y): N 122.065 122.065 121.409 0.656
RESID 74 (Y): HA 4.322 4.322 4.294 0.028
RESID 74 (Y): C 175.562 175.562 177.103 -1.541
RESID 74 (Y): CA 60.327 60.327 61.215 -0.888
RESID 74 (Y): CB 36.867 36.867 38.750 -1.883
RESID 74 (Y): H 8.157 8.157 8.081 0.076
RESID 75 (V): N 119.872 119.872 116.407 3.465
RESID 75 (V): HA 2.670 2.670 3.067 -0.397
RESID 75 (V): C 177.425 177.425 177.709 -0.284
RESID 75 (V): CA 67.001 67.001 65.496 1.505
RESID 75 (V): CB 30.701 30.701 30.202 0.499
RESID 75 (V): H 7.915 7.915 7.551 0.364
RESID 76 (V): N 119.169 119.169 120.419 -1.250
RESID 76 (V): HA 3.350 3.350 3.526 -0.176
RESID 76 (V): C 178.933 178.933 178.273 0.660
RESID 76 (V): CA 66.800 66.800 66.419 0.381
RESID 76 (V): CB 31.600 31.600 30.919 0.681
RESID 76 (V): H 7.545 7.545 7.234 0.311
RESID 77 (L): N 121.356 121.356 119.506 1.850
RESID 77 (L): HA 4.179 4.179 3.845 0.334
RESID 77 (L): C 179.226 179.226 179.070 0.156
RESID 77 (L): CA 58.273 58.273 57.909 0.364
RESID 77 (L): CB 41.992 41.992 41.445 0.547
RESID 77 (L): H 7.789 7.789 7.195 0.594
RESID 78 (V): N 119.358 119.358 118.130 1.228
RESID 78 (V): HA 3.453 3.453 3.547 -0.094
RESID 78 (V): C 180.653 180.653 177.306 3.347
RESID 78 (V): CA 67.253 67.253 65.983 1.270
RESID 78 (V): CB 31.392 31.392 31.025 0.367
RESID 78 (V): H 8.350 8.350 7.481 0.869
RESID 79 (A): N 125.018 125.018 120.459 4.559
RESID 79 (A): HA 4.038 4.038 4.073 -0.035
RESID 79 (A): C 178.321 178.321 178.616 -0.295
RESID 79 (A): CA 56.081 56.081 53.726 2.355
RESID 79 (A): CB 18.289 18.289 18.144 0.145
RESID 79 (A): H 9.009 9.009 7.373 1.636
RESID 80 (A): N 121.933 121.933 123.529 -1.596
RESID 80 (A): HA 4.003 4.003 3.985 0.018
RESID 80 (A): C 181.548 181.548 179.139 2.409
RESID 80 (A): CA 55.419 55.419 55.108 0.311
RESID 80 (A): CB 17.669 17.669 18.074 -0.405
RESID 80 (A): H 8.311 8.311 7.745 0.566
RESID 81 (L): N 117.563 117.563 115.089 2.474
RESID 81 (L): HA 4.033 4.033 3.971 0.062
RESID 81 (L): C 178.536 178.536 178.498 0.038
RESID 81 (L): CA 57.663 57.663 57.268 0.395
RESID 81 (L): CB 41.953 41.953 41.053 0.900
RESID 81 (L): H 8.056 8.056 7.470 0.586
RESID 82 (T): N 117.473 117.473 116.819 0.654
RESID 82 (T): HA 3.669 3.669 3.253 0.416
RESID 82 (T): C 176.658 176.658 176.283 0.375
RESID 82 (T): CA 68.836 68.836 66.533 2.303
RESID 82 (T): CB 67.515 67.515 68.386 -0.871
RESID 82 (T): H 8.299 8.299 7.214 1.085
RESID 83 (V): N 121.111 121.111 120.809 0.302
RESID 83 (V): HA 3.126 3.126 3.542 -0.416
RESID 83 (V): C 176.323 176.323 176.314 0.009
RESID 83 (V): CA 65.247 65.247 66.086 -0.839
RESID 83 (V): CB 31.022 31.022 31.490 -0.468
RESID 83 (V): H 7.953 7.953 7.742 0.211
RESID 84 (A): N 117.068 117.068 119.789 -2.721
RESID 84 (A): HA 4.573 4.573 3.919 0.654
RESID 84 (A): C 177.919 177.919 178.231 -0.312
RESID 84 (A): CA 54.020 54.020 54.280 -0.260
RESID 84 (A): CB 20.943 20.943 19.328 1.615
RESID 84 (A): H 7.105 7.105 7.312 -0.207
RESID 85 (C): N 112.195 112.195 113.008 -0.813
RESID 85 (C): HA 4.540 4.540 4.364 0.176
RESID 85 (C): C 173.282 173.282 174.516 -1.234
RESID 85 (C): CA 60.342 60.342 59.469 0.873
RESID 85 (C): CB 32.440 32.440 28.270 4.170
RESID 85 (C): H 7.371 7.371 7.341 0.030
RESID 86 (N): N 118.815 118.815 120.268 -1.453
RESID 86 (N): HA 4.497 4.497 4.698 -0.201
RESID 86 (N): CA 54.737 54.737 54.354 0.383
RESID 86 (N): CB 42.130 42.130 39.282 2.848
RESID 86 (N): H 8.347 8.347 7.770 0.577
RESID 87 (N): HA 4.325 4.325 5.097 -0.772
RESID 87 (N): C 176.216 176.216 174.847 1.369
RESID 87 (N): CA 56.570 56.570 52.274 4.296
RESID 87 (N): CB 38.479 38.479 38.588 -0.109
RESID 88 (F): N 120.522 120.522 120.990 -0.468
RESID 88 (F): HA 4.097 4.097 4.330 -0.233
RESID 88 (F): C 176.803 176.803 175.919 0.884
RESID 88 (F): CA 61.023 61.023 61.413 -0.390
RESID 88 (F): CB 39.682 39.682 39.809 -0.128
RESID 88 (F): H 8.642 8.642 8.473 0.169
RESID 89 (F): N 112.727 112.727 115.898 -3.171
RESID 89 (F): HA 3.803 3.803 4.615 -0.812
RESID 89 (F): C 173.691 173.691 175.729 -2.038
RESID 89 (F): CA 59.208 59.208 57.919 1.289
RESID 89 (F): CB 39.029 39.029 38.836 0.193
RESID 89 (F): H 7.408 7.408 7.855 -0.447
RESID 90 (W): N 118.731 118.731 120.374 -1.643
RESID 90 (W): HA 4.590 4.590 4.500 0.090
RESID 90 (W): C 175.269 175.269 176.193 -0.924
RESID 90 (W): CA 56.840 56.840 58.322 -1.482
RESID 90 (W): CB 31.400 31.400 28.571 2.829
RESID 90 (W): H 7.359 7.359 8.114 -0.755
RESID 91 (E): N 121.302 121.302 119.420 1.882
RESID 91 (E): HA 4.342 4.342 4.020 0.322
RESID 91 (E): C 176.081 176.081 176.481 -0.400
RESID 91 (E): CA 56.857 56.857 57.089 -0.232
RESID 91 (E): CB 30.548 30.548 29.924 0.624
RESID 91 (E): H 7.766 7.766 7.613 0.153
RESID 92 (N): N 120.522 120.522 119.680 0.842
RESID 92 (N): HA 4.767 4.767 4.380 0.387
RESID 92 (N): C 174.283 174.283 175.500 -1.217
RESID 92 (N): CA 53.407 53.407 54.726 -1.319
RESID 92 (N): CB 39.276 39.276 38.397 0.879
RESID 92 (N): H 8.462 8.462 8.666 -0.204
N HA C CA CB H
RESID 3 (E): 0.481 0.003 0.461 1.830 -0.846 0.314
RESID 4 (L): 0.226 -0.147 -0.062 0.277 0.634 0.922
RESID 5 (E): 0.361 -0.765 0.038 0.161 -0.218 -0.703
RESID 6 (T): 2.190 -0.178 0.947 2.697 -0.011 0.157
RESID 7 (A): 0.797 0.235 0.151 0.576 -0.092 0.791
RESID 8 (M): -0.415 0.444 1.010 0.120 -2.176 0.428
RESID 9 (E): 2.244 -0.064 0.433 1.393 -0.035 0.631
RESID 10 (T): 1.868 -0.140 -0.331 1.403 -1.008 0.838
RESID 11 (L): -1.293 -0.191 2.400 2.024 0.019 0.752
RESID 12 (I): 1.388 -0.293 -1.166 2.246 1.345 -0.176
RESID 13 (N): 1.724 -0.117 1.415 0.683 -0.372 0.758
RESID 14 (V): 2.339 0.328 0.205 1.689 0.399 1.388
RESID 15 (F): -2.172 -0.256 0.999 0.237 0.462 -0.955
RESID 16 (H): 1.933 0.912 0.836 -1.516 1.736 0.803
RESID 17 (A): -1.328 -0.224 -0.486 -0.005 0.045 1.086
RESID 18 (H): -2.510 -0.239 ----- 0.180 2.569 -0.193
RESID 19 (S): 5.010 0.044 0.570 -0.267 -1.370 1.519
RESID 20 (G): -1.646 ----- 0.915 0.101 ----- 0.121
RESID 21 (K): -2.119 -0.002 0.478 1.595 0.066 0.168
RESID 22 (E): -5.247 0.400 -1.145 -2.553 2.674 -0.848
RESID 23 (G): -5.918 ----- 0.482 1.593 ----- -0.308
RESID 24 (D): 0.676 -0.072 0.793 -0.657 1.586 -0.145
RESID 25 (K): 4.811 0.202 -0.621 -0.956 -0.689 -0.317
RESID 26 (Y): 1.365 0.410 0.892 0.380 -1.204 0.445
RESID 27 (K): -2.014 0.718 -0.526 -0.538 2.125 0.228
RESID 28 (L): -4.816 0.181 0.416 -0.321 1.871 0.292
RESID 29 (S): -0.537 0.556 0.610 -0.127 0.018 0.281
RESID 30 (K): 2.535 -0.347 -0.049 2.137 -0.509 0.744
RESID 31 (K): 0.347 0.229 -0.138 -0.141 0.562 0.479
RESID 32 (Q): 2.289 -0.077 1.049 0.023 0.250 0.183
RESID 33 (L): 0.006 0.132 -0.791 -1.536 -1.139 1.507
RESID 34 (K): 2.707 -0.325 -1.375 1.508 -0.128 0.825
RESID 35 (E): -2.237 -0.021 0.655 0.448 -0.613 -0.188
RESID 36 (L): 5.760 -0.560 0.264 1.976 0.930 -0.142
RESID 37 (L): -1.449 -0.133 -1.026 -0.486 -0.069 0.191
RESID 38 (Q): -3.860 -0.320 -0.566 0.277 0.346 0.238
RESID 39 (T): -4.939 0.235 0.756 -0.472 1.008 0.070
RESID 40 (E): -0.891 0.420 -0.624 -1.083 0.074 0.687
RESID 41 (L): -1.104 0.743 0.279 -2.052 -0.761 -0.374
RESID 42 (S): 1.658 -0.272 1.961 3.502 0.882 -1.728
RESID 43 (G): 7.981 ----- 3.423 1.724 ----- 1.086
RESID 44 (F): 4.152 0.370 1.407 -2.512 -2.280 0.366
RESID 45 (L): 2.092 -0.244 0.724 0.669 -0.165 0.867
RESID 46 (D): -1.918 0.208 0.501 0.763 1.282 -0.755
RESID 47 (A): 2.516 0.033 0.226 -0.999 -0.658 0.589
RESID 48 (Q): -1.923 -0.096 0.034 0.942 1.601 -0.171
RESID 49 (K): -3.889 -0.217 -0.574 -0.547 -1.800 -0.662
RESID 50 (D): -0.691 0.105 -0.379 -2.517 -1.858 -0.702
RESID 51 (V): 2.907 -0.441 2.560 1.488 -1.540 -0.567
RESID 52 (D): -1.586 -0.021 0.503 0.562 1.790 -0.215
RESID 53 (A): 0.086 -0.084 1.005 0.059 0.898 -0.708
RESID 54 (V): 1.546 -0.444 0.215 1.091 0.743 -0.588
RESID 55 (D): -1.096 -0.219 0.410 0.978 0.387 0.494
RESID 56 (K): -2.604 -0.051 0.716 0.742 0.593 0.299
RESID 57 (V): 0.893 -0.005 0.126 0.720 0.806 -0.183
RESID 58 (M): -1.803 0.020 0.913 -1.237 -0.737 0.663
RESID 59 (K): -0.881 0.145 0.141 -0.280 1.122 0.427
RESID 60 (E): 1.033 -0.005 -0.118 0.414 -0.423 -0.255
RESID 61 (L): -1.736 -0.092 0.017 -0.330 -1.165 0.428
RESID 62 (D): -1.087 0.054 0.601 -0.136 0.718 -0.518
RESID 63 (E): 0.353 0.013 -0.297 -0.117 0.217 -0.540
RESID 64 (N): 2.104 0.325 0.498 -0.659 -1.541 0.093
RESID 65 (G): -0.866 ----- 1.279 2.340 ----- -0.998
RESID 66 (D): -3.376 0.012 2.777 0.807 -0.505 0.148
RESID 67 (G): -0.412 ----- -0.149 0.103 ----- 0.575
RESID 68 (E): -0.761 0.118 0.591 0.167 1.107 0.020
RESID 69 (V): -4.171 0.438 -0.175 -1.024 0.250 0.393
RESID 70 (D): -1.818 0.685 -0.753 -1.638 -0.633 -0.256
RESID 71 (F): -1.470 -0.439 -0.242 -0.124 1.132 0.583
RESID 72 (Q): -0.726 -0.453 -0.765 1.316 0.244 -0.452
RESID 73 (E): 0.720 -0.106 0.131 0.599 1.523 -0.257
RESID 74 (Y): 0.656 0.028 -1.541 -0.888 -1.883 0.076
RESID 75 (V): 3.465 -0.397 -0.284 1.505 0.499 0.364
RESID 76 (V): -1.250 -0.176 0.660 0.381 0.681 0.311
RESID 77 (L): 1.850 0.334 0.156 0.364 0.547 0.594
RESID 78 (V): 1.228 -0.094 3.347 1.270 0.367 0.869
RESID 79 (A): 4.559 -0.035 -0.295 2.355 0.145 1.636
RESID 80 (A): -1.596 0.018 2.409 0.311 -0.405 0.566
RESID 81 (L): 2.474 0.062 0.038 0.395 0.900 0.586
RESID 82 (T): 0.654 0.416 0.375 2.303 -0.871 1.085
RESID 83 (V): 0.302 -0.416 0.009 -0.839 -0.468 0.211
RESID 84 (A): -2.721 0.654 -0.312 -0.260 1.615 -0.207
RESID 85 (C): -0.813 0.176 -1.234 0.873 4.170 0.030
RESID 86 (N): -1.453 -0.201 ----- 0.383 2.848 0.577
RESID 87 (N): ----- -0.772 1.369 4.296 -0.109 -----
RESID 88 (F): -0.468 -0.233 0.884 -0.390 -0.128 0.169
RESID 89 (F): -3.171 -0.812 -2.038 1.289 0.193 -0.447
RESID 90 (W): -1.643 0.090 -0.924 -1.482 2.829 -0.755
RESID 91 (E): 1.882 0.322 -0.400 -0.232 0.624 0.153
RESID 92 (N): 0.842 0.387 -1.217 -1.319 0.879 -0.204
DATA CS_STAT_INFO N RMS: 2.496 ppm Count: 90 Average Difference: 0.019 +/- 2.510 ppm
DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 96 Average Difference: -0.015 +/- 0.327 ppm
DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 89 Average Difference: -0.307 +/- 1.006 ppm
DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 91 Average Difference: -0.336 +/- 1.273 ppm
DATA CS_STAT_INFO CB RMS: 1.217 ppm Count: 86 Average Difference: -0.244 +/- 1.200 ppm
DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 90 Average Difference: -0.181 +/- 0.621 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 117.079 1.619
RESID 2 (S): HA 4.691 4.691 4.529 0.162
RESID 2 (S): C 175.496 175.496 175.739 -0.243
RESID 2 (S): CA 57.481 57.481 57.259 0.222
RESID 2 (S): CB 65.371 65.371 64.607 0.764
RESID 2 (S): H 9.211 9.211 8.554 0.657
RESID 3 (E): N 122.860 122.860 121.571 1.289
RESID 3 (E): HA 4.115 4.115 4.068 0.047
RESID 3 (E): C 179.171 179.171 179.066 0.105
RESID 3 (E): CA 60.757 60.757 59.150 1.607
RESID 3 (E): CB 29.039 29.039 29.616 -0.577
RESID 3 (E): H 9.205 9.205 8.905 0.300
RESID 4 (L): N 120.718 120.718 119.322 1.396
RESID 4 (L): HA 4.036 4.036 4.120 -0.084
RESID 4 (L): C 178.360 178.360 178.150 0.210
RESID 4 (L): CA 57.911 57.911 57.446 0.465
RESID 4 (L): CB 42.362 42.362 41.801 0.561
RESID 4 (L): H 8.854 8.854 8.085 0.769
RESID 5 (E): N 118.542 118.542 118.743 -0.201
RESID 5 (E): HA 3.255 3.255 3.976 -0.721
RESID 5 (E): C 179.204 179.204 178.749 0.455
RESID 5 (E): CA 59.817 59.817 59.623 0.195
RESID 5 (E): CB 29.203 29.203 29.496 -0.293
RESID 5 (E): H 7.791 7.791 7.589 0.202
RESID 6 (T): N 115.783 115.783 114.376 1.407
RESID 6 (T): HA 4.017 4.017 4.124 -0.107
RESID 6 (T): C 176.807 176.807 176.031 0.776
RESID 6 (T): CA 66.668 66.668 64.560 2.108
RESID 6 (T): CB 68.763 68.763 68.721 0.042
RESID 6 (T): H 8.371 8.371 7.616 0.755
RESID 7 (A): N 125.707 125.707 124.035 1.672
RESID 7 (A): HA 4.272 4.272 4.048 0.224
RESID 7 (A): C 179.856 179.856 179.507 0.349
RESID 7 (A): CA 55.702 55.702 55.340 0.362
RESID 7 (A): CB 18.230 18.230 18.391 -0.161
RESID 7 (A): H 8.267 8.267 7.666 0.601
RESID 8 (M): N 115.222 115.222 115.922 -0.700
RESID 8 (M): HA 4.858 4.858 4.457 0.401
RESID 8 (M): C 179.635 179.635 178.595 1.040
RESID 8 (M): CA 56.669 56.669 56.006 0.663
RESID 8 (M): CB 29.136 29.136 31.204 -2.068
RESID 8 (M): H 8.106 8.106 7.656 0.450
RESID 9 (E): N 120.456 120.456 119.684 0.772
RESID 9 (E): HA 4.115 4.115 4.063 0.052
RESID 9 (E): C 179.531 179.531 179.381 0.150
RESID 9 (E): CA 60.631 60.631 59.371 1.260
RESID 9 (E): CB 28.977 28.977 28.915 0.062
RESID 9 (E): H 8.658 8.658 7.759 0.899
RESID 10 (T): N 118.547 118.547 116.904 1.643
RESID 10 (T): HA 4.116 4.116 4.187 -0.071
RESID 10 (T): C 175.942 175.942 176.214 -0.272
RESID 10 (T): CA 67.521 67.521 66.299 1.222
RESID 10 (T): CB 67.933 67.933 68.706 -0.773
RESID 10 (T): H 8.417 8.417 7.742 0.675
RESID 11 (L): N 121.715 121.715 122.895 -1.180
RESID 11 (L): HA 4.067 4.067 4.208 -0.141
RESID 11 (L): C 181.784 181.784 179.042 2.742
RESID 11 (L): CA 60.443 60.443 58.714 1.729
RESID 11 (L): CB 41.993 41.993 42.131 -0.138
RESID 11 (L): H 8.324 8.324 7.414 0.910
RESID 12 (I): N 121.081 121.081 119.030 2.051
RESID 12 (I): HA 3.564 3.564 3.646 -0.082
RESID 12 (I): C 176.221 176.221 177.165 -0.944
RESID 12 (I): CA 66.178 66.178 64.959 1.219
RESID 12 (I): CB 38.395 38.395 37.774 0.621
RESID 12 (I): H 8.419 8.419 8.268 0.151
RESID 13 (N): N 120.254 120.254 117.821 2.433
RESID 13 (N): HA 4.370 4.370 4.396 -0.026
RESID 13 (N): C 179.124 179.124 177.764 1.360
RESID 13 (N): CA 56.615 56.615 56.270 0.345
RESID 13 (N): CB 38.155 38.155 38.139 0.016
RESID 13 (N): H 8.593 8.593 7.948 0.645
RESID 14 (V): N 121.599 121.599 118.821 2.778
RESID 14 (V): HA 3.856 3.856 3.719 0.137
RESID 14 (V): C 177.155 177.155 177.443 -0.288
RESID 14 (V): CA 66.705 66.705 65.889 0.816
RESID 14 (V): CB 31.884 31.884 32.101 -0.217
RESID 14 (V): H 8.838 8.838 7.480 1.358
RESID 15 (F): N 120.139 120.139 122.255 -2.116
RESID 15 (F): HA 3.599 3.599 3.980 -0.381
RESID 15 (F): C 177.601 177.601 177.044 0.557
RESID 15 (F): CA 62.399 62.399 62.722 -0.323
RESID 15 (F): CB 39.632 39.632 39.500 0.132
RESID 15 (F): H 7.456 7.456 7.946 -0.490
RESID 16 (H): N 118.175 118.175 117.534 0.641
RESID 16 (H): HA 5.143 5.143 4.282 0.861
RESID 16 (H): C 177.972 177.972 177.508 0.464
RESID 16 (H): CA 55.795 55.795 59.197 -3.402
RESID 16 (H): CB 30.327 30.327 29.749 0.578
RESID 16 (H): H 9.137 9.137 9.069 0.068
RESID 17 (A): N 121.734 121.734 120.779 0.955
RESID 17 (A): HA 3.820 3.820 3.940 -0.120
RESID 17 (A): C 178.713 178.713 178.227 0.486
RESID 17 (A): CA 54.617 54.617 54.268 0.349
RESID 17 (A): CB 17.700 17.700 18.386 -0.686
RESID 17 (A): H 8.133 8.133 7.387 0.746
RESID 18 (H): N 113.408 113.408 114.831 -1.423
RESID 18 (H): HA 4.320 4.320 4.459 -0.139
RESID 18 (H): CA 57.837 57.837 58.172 -0.335
RESID 18 (H): CB 32.648 32.648 30.245 2.403
RESID 18 (H): H 7.286 7.286 7.675 -0.389
RESID 19 (S): N 120.877 120.877 113.607 7.270
RESID 19 (S): HA 4.124 4.124 4.141 -0.017
RESID 19 (S): C 176.676 176.676 175.441 1.235
RESID 19 (S): CA 60.979 60.979 60.218 0.762
RESID 19 (S): CB 61.813 61.813 63.565 -1.752
RESID 19 (S): H 9.322 9.322 7.975 1.347
RESID 20 (G): N 107.206 107.206 109.997 -2.791
RESID 20 (G): C 174.913 174.913 173.441 1.472
RESID 20 (G): CA 45.281 45.281 45.096 0.184
RESID 20 (G): H 8.233 8.233 7.783 0.450
RESID 21 (K): N 118.717 118.717 123.856 -5.139
RESID 21 (K): HA 4.041 4.041 4.446 -0.405
RESID 21 (K): C 176.623 176.623 175.715 0.908
RESID 21 (K): CA 58.185 58.185 56.283 1.902
RESID 21 (K): CB 33.157 33.157 34.115 -0.958
RESID 21 (K): H 7.333 7.333 7.732 -0.399
RESID 22 (E): N 116.257 116.257 119.950 -3.693
RESID 22 (E): HA 4.441 4.441 4.497 -0.056
RESID 22 (E): C 175.554 175.554 176.221 -0.667
RESID 22 (E): CA 55.488 55.488 56.328 -0.840
RESID 22 (E): CB 31.892 31.892 29.289 2.603
RESID 22 (E): H 7.603 7.603 8.299 -0.696
RESID 23 (G): N 108.614 108.614 110.748 -2.134
RESID 23 (G): C 173.976 173.976 172.817 1.159
RESID 23 (G): CA 46.024 46.024 45.357 0.667
RESID 23 (G): H 8.261 8.261 8.040 0.221
RESID 24 (D): N 124.252 124.252 122.254 1.998
RESID 24 (D): HA 4.559 4.559 4.618 -0.059
RESID 24 (D): C 177.376 177.376 176.964 0.412
RESID 24 (D): CA 53.824 53.824 53.818 0.006
RESID 24 (D): CB 42.692 42.692 39.813 2.879
RESID 24 (D): H 8.313 8.313 8.522 -0.209
RESID 25 (K): N 125.006 125.006 120.126 4.880
RESID 25 (K): HA 4.137 4.137 4.118 0.019
RESID 25 (K): C 175.980 175.980 176.137 -0.157
RESID 25 (K): CA 57.436 57.436 57.773 -0.337
RESID 25 (K): CB 32.345 32.345 32.012 0.333
RESID 25 (K): H 8.327 8.327 7.592 0.735
RESID 26 (Y): N 117.300 117.300 116.459 0.841
RESID 26 (Y): HA 5.086 5.086 4.313 0.773
RESID 26 (Y): C 175.592 175.592 175.917 -0.325
RESID 26 (Y): CA 57.552 57.552 60.128 -2.576
RESID 26 (Y): CB 38.052 38.052 38.313 -0.261
RESID 26 (Y): H 8.490 8.490 7.909 0.581
RESID 27 (K): N 117.820 117.820 114.437 3.383
RESID 27 (K): HA 5.503 5.503 4.963 0.540
RESID 27 (K): C 174.259 174.259 174.218 0.041
RESID 27 (K): CA 54.094 54.094 54.550 -0.455
RESID 27 (K): CB 37.626 37.626 37.097 0.529
RESID 27 (K): H 7.793 7.793 7.483 0.310
RESID 28 (L): N 120.282 120.282 119.499 0.783
RESID 28 (L): HA 4.748 4.748 4.683 0.065
RESID 28 (L): C 176.038 176.038 174.990 1.048
RESID 28 (L): CA 53.042 53.042 53.294 -0.252
RESID 28 (L): CB 46.382 46.382 46.411 -0.029
RESID 28 (L): H 8.692 8.692 8.452 0.240
RESID 29 (S): N 119.669 119.669 117.763 1.906
RESID 29 (S): HA 5.121 5.121 4.878 0.243
RESID 29 (S): C 175.936 175.936 175.256 0.680
RESID 29 (S): CA 57.760 57.760 58.144 -0.384
RESID 29 (S): CB 64.689 64.689 64.494 0.195
RESID 29 (S): H 8.797 8.797 8.775 0.022
RESID 30 (K): N 124.194 124.194 120.373 3.821
RESID 30 (K): HA 3.861 3.861 4.285 -0.424
RESID 30 (K): C 178.523 178.523 178.725 -0.202
RESID 30 (K): CA 61.591 61.591 58.948 2.643
RESID 30 (K): CB 32.004 32.004 32.612 -0.608
RESID 30 (K): H 8.842 8.842 8.366 0.476
RESID 31 (K): N 119.922 119.922 120.029 -0.107
RESID 31 (K): HA 4.157 4.157 3.997 0.160
RESID 31 (K): C 179.293 179.293 179.711 -0.418
RESID 31 (K): CA 59.426 59.426 59.427 -0.001
RESID 31 (K): CB 32.586 32.586 32.095 0.491
RESID 31 (K): H 8.786 8.786 8.306 0.480
RESID 32 (Q): N 119.859 119.859 118.500 1.359
RESID 32 (Q): HA 4.117 4.117 4.016 0.101
RESID 32 (Q): C 179.272 179.272 177.829 1.443
RESID 32 (Q): CA 58.178 58.178 58.190 -0.012
RESID 32 (Q): CB 28.820 28.820 28.394 0.426
RESID 32 (Q): H 7.769 7.769 7.641 0.128
RESID 33 (L): N 122.146 122.146 120.008 2.138
RESID 33 (L): HA 4.045 4.045 4.002 0.043
RESID 33 (L): C 177.408 177.408 178.363 -0.955
RESID 33 (L): CA 57.335 57.335 57.789 -0.454
RESID 33 (L): CB 40.547 40.547 41.869 -1.322
RESID 33 (L): H 8.918 8.918 7.855 1.063
RESID 34 (K): N 120.726 120.726 117.433 3.293
RESID 34 (K): HA 3.626 3.626 4.052 -0.426
RESID 34 (K): C 177.675 177.675 178.599 -0.924
RESID 34 (K): CA 60.985 60.985 59.385 1.600
RESID 34 (K): CB 32.000 32.000 32.068 -0.068
RESID 34 (K): H 8.423 8.423 7.506 0.917
RESID 35 (E): N 116.999 116.999 120.583 -3.584
RESID 35 (E): HA 4.070 4.070 4.090 -0.020
RESID 35 (E): C 179.003 179.003 178.452 0.551
RESID 35 (E): CA 59.502 59.502 59.204 0.298
RESID 35 (E): CB 29.395 29.395 29.227 0.168
RESID 35 (E): H 7.186 7.186 7.325 -0.139
RESID 36 (L): N 122.908 122.908 117.789 5.119
RESID 36 (L): HA 3.713 3.713 4.258 -0.545
RESID 36 (L): C 178.810 178.810 178.724 0.086
RESID 36 (L): CA 59.433 59.433 58.243 1.190
RESID 36 (L): CB 42.303 42.303 41.242 1.061
RESID 36 (L): H 8.141 8.141 7.990 0.151
RESID 37 (L): N 119.746 119.746 121.066 -1.320
RESID 37 (L): HA 3.689 3.689 3.854 -0.165
RESID 37 (L): C 178.128 178.128 179.282 -1.154
RESID 37 (L): CA 58.416 58.416 58.656 -0.240
RESID 37 (L): CB 41.523 41.523 41.459 0.064
RESID 37 (L): H 8.772 8.772 7.812 0.960
RESID 38 (Q): N 113.312 113.312 117.427 -4.115
RESID 38 (Q): HA 3.767 3.767 4.088 -0.321
RESID 38 (Q): C 177.536 177.536 178.321 -0.785
RESID 38 (Q): CA 58.786 58.786 58.628 0.158
RESID 38 (Q): CB 29.014 29.014 28.765 0.249
RESID 38 (Q): H 8.082 8.082 7.798 0.284
RESID 39 (T): N 109.779 109.779 114.660 -4.881
RESID 39 (T): HA 4.312 4.312 4.038 0.274
RESID 39 (T): C 176.802 176.802 176.172 0.630
RESID 39 (T): CA 64.576 64.576 65.365 -0.789
RESID 39 (T): CB 69.847 69.847 69.036 0.811
RESID 39 (T): H 7.683 7.683 7.703 -0.020
RESID 40 (E): N 118.440 118.440 119.789 -1.349
RESID 40 (E): HA 4.716 4.716 4.278 0.438
RESID 40 (E): C 177.106 177.106 178.006 -0.900
RESID 40 (E): CA 56.922 56.922 58.514 -1.592
RESID 40 (E): CB 30.262 30.262 30.096 0.166
RESID 40 (E): H 8.971 8.971 8.445 0.526
RESID 41 (L): N 119.219 119.219 119.088 0.131
RESID 41 (L): HA 5.128 5.128 4.290 0.838
RESID 41 (L): C 177.669 177.669 177.253 0.416
RESID 41 (L): CA 53.300 53.300 55.986 -2.686
RESID 41 (L): CB 42.208 42.208 42.912 -0.704
RESID 41 (L): H 7.733 7.733 8.265 -0.532
RESID 42 (S): N 112.897 112.897 112.823 0.074
RESID 42 (S): HA 3.880 3.880 4.185 -0.305
RESID 42 (S): C 176.429 176.429 174.257 2.172
RESID 42 (S): CA 61.867 61.867 59.113 2.754
RESID 42 (S): CB 62.864 62.864 61.877 0.987
RESID 42 (S): H 6.915 6.915 8.438 -1.523
RESID 43 (G): N 114.357 114.357 106.993 7.364
RESID 43 (G): C 178.051 178.051 175.296 2.755
RESID 43 (G): CA 46.844 46.844 45.115 1.729
RESID 43 (G): H 9.244 9.244 8.104 1.140
RESID 44 (F): N 124.297 124.297 122.255 2.042
RESID 44 (F): HA 4.593 4.593 4.195 0.398
RESID 44 (F): C 178.168 178.168 177.630 0.538
RESID 44 (F): CA 57.510 57.510 60.410 -2.900
RESID 44 (F): CB 36.143 36.143 37.911 -1.768
RESID 44 (F): H 8.273 8.273 7.928 0.345
RESID 45 (L): N 116.097 116.097 114.482 1.615
RESID 45 (L): HA 4.176 4.176 4.228 -0.052
RESID 45 (L): C 179.069 179.069 178.220 0.849
RESID 45 (L): CA 57.580 57.580 57.393 0.187
RESID 45 (L): CB 41.377 41.377 41.005 0.372
RESID 45 (L): H 8.559 8.559 7.961 0.598
RESID 46 (D): N 119.849 119.849 121.003 -1.154
RESID 46 (D): HA 4.713 4.713 4.504 0.209
RESID 46 (D): C 176.152 176.152 176.035 0.117
RESID 46 (D): CA 55.845 55.845 55.327 0.519
RESID 46 (D): CB 41.640 41.640 41.063 0.577
RESID 46 (D): H 7.707 7.707 8.076 -0.369
RESID 47 (A): N 124.027 124.027 121.887 2.140
RESID 47 (A): HA 4.608 4.608 4.602 0.006
RESID 47 (A): C 176.271 176.271 175.414 0.857
RESID 47 (A): CA 50.721 50.721 52.014 -1.293
RESID 47 (A): CB 18.985 18.985 19.740 -0.755
RESID 47 (A): H 7.710 7.710 7.674 0.036
RESID 48 (Q): N 117.138 117.138 118.725 -1.587
RESID 48 (Q): HA 4.115 4.115 4.319 -0.204
RESID 48 (Q): C 175.907 175.907 175.211 0.696
RESID 48 (Q): CA 57.074 57.074 55.510 1.565
RESID 48 (Q): CB 30.504 30.504 29.360 1.144
RESID 48 (Q): H 7.562 7.562 7.920 -0.358
RESID 49 (K): N 121.265 121.265 124.069 -2.804
RESID 49 (K): HA 4.149 4.149 4.449 -0.300
RESID 49 (K): C 176.157 176.157 177.436 -1.279
RESID 49 (K): CA 56.337 56.337 56.370 -0.033
RESID 49 (K): CB 31.231 31.231 32.564 -1.333
RESID 49 (K): H 7.974 7.974 8.635 -0.661
RESID 50 (D): N 119.019 119.019 122.022 -3.003
RESID 50 (D): HA 4.682 4.682 4.610 0.072
RESID 50 (D): C 175.466 175.466 176.153 -0.687
RESID 50 (D): CA 51.810 51.810 54.849 -3.039
RESID 50 (D): CB 39.955 39.955 41.303 -1.347
RESID 50 (D): H 7.523 7.523 7.783 -0.260
RESID 51 (V): N 121.906 121.906 121.288 0.618
RESID 51 (V): HA 3.861 3.861 4.285 -0.424
RESID 51 (V): C 178.158 178.158 176.624 1.534
RESID 51 (V): CA 64.804 64.804 64.068 0.736
RESID 51 (V): CB 31.831 31.831 33.645 -1.815
RESID 51 (V): H 7.618 7.618 8.156 -0.538
RESID 52 (D): N 119.692 119.692 121.030 -1.338
RESID 52 (D): HA 4.359 4.359 4.391 -0.032
RESID 52 (D): C 178.427 178.427 177.383 1.044
RESID 52 (D): CA 57.359 57.359 57.363 -0.004
RESID 52 (D): CB 40.921 40.921 40.085 0.836
RESID 52 (D): H 8.081 8.081 8.683 -0.602
RESID 53 (A): N 122.046 122.046 121.512 0.534
RESID 53 (A): HA 4.020 4.020 4.097 -0.077
RESID 53 (A): C 180.602 180.602 179.183 1.419
RESID 53 (A): CA 54.730 54.730 54.918 -0.188
RESID 53 (A): CB 18.867 18.867 18.335 0.532
RESID 53 (A): H 7.538 7.538 8.466 -0.928
RESID 54 (V): N 117.817 117.817 118.606 -0.789
RESID 54 (V): HA 3.350 3.350 3.707 -0.357
RESID 54 (V): C 177.718 177.718 177.752 -0.034
RESID 54 (V): CA 66.667 66.667 65.149 1.518
RESID 54 (V): CB 31.715 31.715 31.617 0.098
RESID 54 (V): H 7.286 7.286 7.481 -0.195
RESID 55 (D): N 119.601 119.601 120.101 -0.500
RESID 55 (D): HA 4.287 4.287 4.409 -0.122
RESID 55 (D): C 178.508 178.508 178.274 0.234
RESID 55 (D): CA 57.618 57.618 56.848 0.770
RESID 55 (D): CB 41.227 41.227 40.551 0.676
RESID 55 (D): H 8.456 8.456 8.039 0.417
RESID 56 (K): N 117.890 117.890 120.701 -2.811
RESID 56 (K): HA 3.935 3.935 3.910 0.025
RESID 56 (K): C 179.509 179.509 178.611 0.898
RESID 56 (K): CA 59.889 59.889 59.950 -0.061
RESID 56 (K): CB 32.520 32.520 32.467 0.053
RESID 56 (K): H 7.921 7.921 7.732 0.189
RESID 57 (V): N 119.196 119.196 118.804 0.392
RESID 57 (V): HA 3.722 3.722 3.705 0.017
RESID 57 (V): C 177.928 177.928 177.550 0.378
RESID 57 (V): CA 66.218 66.218 65.999 0.219
RESID 57 (V): CB 32.331 32.331 31.601 0.730
RESID 57 (V): H 7.292 7.292 7.456 -0.164
RESID 58 (M): N 115.902 115.902 118.364 -2.462
RESID 58 (M): HA 4.128 4.128 4.092 0.036
RESID 58 (M): C 178.952 178.952 178.034 0.918
RESID 58 (M): CA 57.582 57.582 58.828 -1.246
RESID 58 (M): CB 31.511 31.511 32.334 -0.823
RESID 58 (M): H 8.313 8.313 7.453 0.860
RESID 59 (K): N 118.845 118.845 121.310 -2.465
RESID 59 (K): HA 4.072 4.072 3.861 0.211
RESID 59 (K): C 179.149 179.149 178.623 0.526
RESID 59 (K): CA 59.160 59.160 60.317 -1.157
RESID 59 (K): CB 32.545 32.545 32.284 0.261
RESID 59 (K): H 8.563 8.563 8.532 0.031
RESID 60 (E): N 119.868 119.868 118.161 1.707
RESID 60 (E): HA 4.032 4.032 3.999 0.033
RESID 60 (E): C 179.083 179.083 179.244 -0.161
RESID 60 (E): CA 59.766 59.766 59.537 0.229
RESID 60 (E): CB 28.757 28.757 29.556 -0.799
RESID 60 (E): H 7.467 7.467 8.054 -0.587
RESID 61 (L): N 116.866 116.866 117.817 -0.951
RESID 61 (L): HA 3.967 3.967 4.097 -0.130
RESID 61 (L): C 177.870 177.870 178.755 -0.885
RESID 61 (L): CA 57.251 57.251 56.843 0.408
RESID 61 (L): CB 40.770 40.770 41.967 -1.196
RESID 61 (L): H 7.597 7.597 7.272 0.325
RESID 62 (D): N 115.773 115.773 119.324 -3.551
RESID 62 (D): HA 4.487 4.487 4.369 0.118
RESID 62 (D): C 178.871 178.871 179.268 -0.397
RESID 62 (D): CA 56.121 56.121 56.968 -0.847
RESID 62 (D): CB 41.826 41.826 40.755 1.071
RESID 62 (D): H 7.509 7.509 7.990 -0.481
RESID 63 (E): N 119.120 119.120 120.319 -1.199
RESID 63 (E): HA 4.131 4.131 4.148 -0.017
RESID 63 (E): C 176.937 176.937 176.339 0.598
RESID 63 (E): CA 58.053 58.053 58.116 -0.063
RESID 63 (E): CB 30.119 30.119 30.155 -0.036
RESID 63 (E): H 8.068 8.068 8.597 -0.529
RESID 64 (N): N 117.779 117.779 113.844 3.935
RESID 64 (N): HA 5.122 5.122 4.833 0.289
RESID 64 (N): C 176.299 176.299 174.826 1.473
RESID 64 (N): CA 52.221 52.221 52.212 0.009
RESID 64 (N): CB 38.943 38.943 39.735 -0.792
RESID 64 (N): H 7.719 7.719 7.438 0.281
RESID 65 (G): N 106.860 106.860 108.292 -1.432
RESID 65 (G): C 174.113 174.113 174.457 -0.344
RESID 65 (G): CA 47.965 47.965 46.389 1.577
RESID 65 (G): H 7.705 7.705 8.229 -0.524
RESID 66 (D): N 115.761 115.761 120.548 -4.787
RESID 66 (D): HA 4.837 4.837 4.629 0.208
RESID 66 (D): C 177.865 177.865 176.022 1.843
RESID 66 (D): CA 54.199 54.199 53.328 0.871
RESID 66 (D): CB 40.784 40.784 38.469 2.315
RESID 66 (D): H 8.266 8.266 7.798 0.468
RESID 67 (G): N 109.034 109.034 109.604 -0.570
RESID 67 (G): C 172.364 172.364 172.146 0.218
RESID 67 (G): CA 45.136 45.136 45.084 0.052
RESID 67 (G): H 8.237 8.237 7.814 0.423
RESID 68 (E): N 117.964 117.964 118.065 -0.101
RESID 68 (E): HA 5.169 5.169 5.131 0.038
RESID 68 (E): C 176.201 176.201 175.402 0.799
RESID 68 (E): CA 55.328 55.328 55.252 0.076
RESID 68 (E): CB 33.900 33.900 34.198 -0.298
RESID 68 (E): H 8.415 8.415 8.307 0.108
RESID 69 (V): N 116.232 116.232 115.597 0.635
RESID 69 (V): HA 4.901 4.901 5.056 -0.155
RESID 69 (V): C 174.378 174.378 174.141 0.237
RESID 69 (V): CA 59.551 59.551 59.763 -0.212
RESID 69 (V): CB 35.098 35.098 35.348 -0.250
RESID 69 (V): H 9.134 9.134 8.930 0.204
RESID 70 (D): N 121.337 121.337 120.764 0.573
RESID 70 (D): HA 5.531 5.531 5.098 0.433
RESID 70 (D): C 176.081 176.081 176.667 -0.586
RESID 70 (D): CA 51.315 51.315 51.939 -0.624
RESID 70 (D): CB 42.873 42.873 43.801 -0.928
RESID 70 (D): H 8.233 8.233 8.281 -0.048
RESID 71 (F): N 119.131 119.131 120.535 -1.404
RESID 71 (F): HA 3.449 3.449 3.435 0.014
RESID 71 (F): C 176.693 176.693 177.090 -0.397
RESID 71 (F): CA 61.576 61.576 62.359 -0.783
RESID 71 (F): CB 40.468 40.468 39.277 1.191
RESID 71 (F): H 9.370 9.370 8.904 0.466
RESID 72 (Q): N 116.462 116.462 117.280 -0.818
RESID 72 (Q): HA 3.438 3.438 3.741 -0.303
RESID 72 (Q): C 177.396 177.396 177.999 -0.603
RESID 72 (Q): CA 60.767 60.767 59.484 1.283
RESID 72 (Q): CB 28.783 28.783 28.094 0.689
RESID 72 (Q): H 8.096 8.096 8.752 -0.656
RESID 73 (E): N 119.541 119.541 117.893 1.648
RESID 73 (E): HA 3.987 3.987 4.108 -0.121
RESID 73 (E): C 178.861 178.861 178.142 0.719
RESID 73 (E): CA 59.279 59.279 58.727 0.551
RESID 73 (E): CB 30.306 30.306 29.314 0.992
RESID 73 (E): H 8.139 8.139 8.647 -0.508
RESID 74 (Y): N 122.065 122.065 120.889 1.176
RESID 74 (Y): HA 4.322 4.322 4.350 -0.028
RESID 74 (Y): C 175.562 175.562 176.894 -1.332
RESID 74 (Y): CA 60.327 60.327 61.217 -0.889
RESID 74 (Y): CB 36.867 36.867 39.344 -2.477
RESID 74 (Y): H 8.157 8.157 7.748 0.409
RESID 75 (V): N 119.872 119.872 118.071 1.801
RESID 75 (V): HA 2.670 2.670 2.981 -0.311
RESID 75 (V): C 177.425 177.425 177.527 -0.102
RESID 75 (V): CA 67.001 67.001 66.007 0.994
RESID 75 (V): CB 30.701 30.701 30.566 0.135
RESID 75 (V): H 7.915 7.915 8.214 -0.299
RESID 76 (V): N 119.169 119.169 118.717 0.452
RESID 76 (V): HA 3.350 3.350 3.593 -0.243
RESID 76 (V): C 178.933 178.933 177.683 1.250
RESID 76 (V): CA 66.800 66.800 65.358 1.442
RESID 76 (V): CB 31.600 31.600 31.251 0.349
RESID 76 (V): H 7.545 7.545 7.355 0.190
RESID 77 (L): N 121.356 121.356 119.226 2.130
RESID 77 (L): HA 4.179 4.179 3.855 0.324
RESID 77 (L): C 179.226 179.226 179.001 0.225
RESID 77 (L): CA 58.273 58.273 57.679 0.593
RESID 77 (L): CB 41.992 41.992 41.615 0.377
RESID 77 (L): H 7.789 7.789 7.406 0.383
RESID 78 (V): N 119.358 119.358 118.594 0.764
RESID 78 (V): HA 3.453 3.453 3.482 -0.029
RESID 78 (V): C 180.653 180.653 177.256 3.397
RESID 78 (V): CA 67.253 67.253 66.196 1.057
RESID 78 (V): CB 31.392 31.392 31.369 0.023
RESID 78 (V): H 8.350 8.350 7.605 0.745
RESID 79 (A): N 125.018 125.018 119.797 5.221
RESID 79 (A): HA 4.038 4.038 4.141 -0.103
RESID 79 (A): C 178.321 178.321 178.373 -0.052
RESID 79 (A): CA 56.081 56.081 53.665 2.416
RESID 79 (A): CB 18.289 18.289 18.474 -0.186
RESID 79 (A): H 9.009 9.009 7.455 1.554
RESID 80 (A): N 121.933 121.933 123.372 -1.439
RESID 80 (A): HA 4.003 4.003 4.030 -0.027
RESID 80 (A): C 181.548 181.548 179.220 2.328
RESID 80 (A): CA 55.419 55.419 54.953 0.466
RESID 80 (A): CB 17.669 17.669 18.068 -0.399
RESID 80 (A): H 8.311 8.311 7.113 1.198
RESID 81 (L): N 117.563 117.563 115.189 2.374
RESID 81 (L): HA 4.033 4.033 3.953 0.080
RESID 81 (L): C 178.536 178.536 178.511 0.025
RESID 81 (L): CA 57.663 57.663 57.255 0.408
RESID 81 (L): CB 41.953 41.953 41.011 0.942
RESID 81 (L): H 8.056 8.056 7.484 0.572
RESID 82 (T): N 117.473 117.473 117.004 0.469
RESID 82 (T): HA 3.669 3.669 3.346 0.323
RESID 82 (T): C 176.658 176.658 176.367 0.291
RESID 82 (T): CA 68.836 68.836 66.583 2.253
RESID 82 (T): CB 67.515 67.515 68.417 -0.902
RESID 82 (T): H 8.299 8.299 7.267 1.032
RESID 83 (V): N 121.111 121.111 120.565 0.546
RESID 83 (V): HA 3.126 3.126 3.662 -0.536
RESID 83 (V): C 176.323 176.323 176.774 -0.451
RESID 83 (V): CA 65.247 65.247 65.517 -0.271
RESID 83 (V): CB 31.022 31.022 31.098 -0.076
RESID 83 (V): H 7.953 7.953 7.608 0.345
RESID 84 (A): N 117.068 117.068 119.478 -2.410
RESID 84 (A): HA 4.573 4.573 3.935 0.638
RESID 84 (A): C 177.919 177.919 178.774 -0.855
RESID 84 (A): CA 54.020 54.020 54.582 -0.562
RESID 84 (A): CB 20.943 20.943 18.988 1.955
RESID 84 (A): H 7.105 7.105 7.393 -0.288
RESID 85 (C): N 112.195 112.195 113.161 -0.966
RESID 85 (C): HA 4.540 4.540 4.289 0.251
RESID 85 (C): C 173.282 173.282 174.589 -1.307
RESID 85 (C): CA 60.342 60.342 60.498 -0.156
RESID 85 (C): CB 32.440 32.440 28.559 3.881
RESID 85 (C): H 7.371 7.371 7.422 -0.051
RESID 86 (N): N 118.815 118.815 121.382 -2.567
RESID 86 (N): HA 4.497 4.497 4.524 -0.027
RESID 86 (N): CA 54.737 54.737 55.090 -0.353
RESID 86 (N): CB 42.130 42.130 39.304 2.826
RESID 86 (N): H 8.347 8.347 8.194 0.153
RESID 87 (N): HA 4.325 4.325 4.966 -0.641
RESID 87 (N): C 176.216 176.216 174.228 1.988
RESID 87 (N): CA 56.570 56.570 52.275 4.295
RESID 87 (N): CB 38.479 38.479 38.705 -0.226
RESID 88 (F): N 120.522 120.522 122.686 -2.164
RESID 88 (F): HA 4.097 4.097 4.229 -0.132
RESID 88 (F): C 176.803 176.803 175.869 0.934
RESID 88 (F): CA 61.023 61.023 63.130 -2.107
RESID 88 (F): CB 39.682 39.682 39.397 0.285
RESID 88 (F): H 8.642 8.642 9.000 -0.358
RESID 89 (F): N 112.727 112.727 117.957 -5.230
RESID 89 (F): HA 3.803 3.803 4.291 -0.488
RESID 89 (F): C 173.691 173.691 176.910 -3.219
RESID 89 (F): CA 59.208 59.208 60.235 -1.027
RESID 89 (F): CB 39.029 39.029 39.214 -0.185
RESID 89 (F): H 7.408 7.408 8.555 -1.147
RESID 90 (W): N 118.731 118.731 117.657 1.074
RESID 90 (W): HA 4.590 4.590 4.335 0.255
RESID 90 (W): C 175.269 175.269 176.173 -0.904
RESID 90 (W): CA 56.840 56.840 59.102 -2.262
RESID 90 (W): CB 31.400 31.400 29.189 2.211
RESID 90 (W): H 7.359 7.359 7.943 -0.584
RESID 91 (E): N 121.302 121.302 113.927 7.375
RESID 91 (E): HA 4.342 4.342 3.858 0.484
RESID 91 (E): C 176.081 176.081 176.070 0.011
RESID 91 (E): CA 56.857 56.857 56.807 0.050
RESID 91 (E): CB 30.548 30.548 27.447 3.101
RESID 91 (E): H 7.766 7.766 7.735 0.031
RESID 92 (N): N 120.522 120.522 117.706 2.816
RESID 92 (N): HA 4.767 4.767 4.633 0.134
RESID 92 (N): C 174.283 174.283 175.379 -1.096
RESID 92 (N): CA 53.407 53.407 53.264 0.143
RESID 92 (N): CB 39.276 39.276 37.680 1.596
RESID 92 (N): H 8.462 8.462 8.368 0.094
N HA C CA CB H
RESID 3 (E): 1.289 0.047 0.105 1.607 -0.577 0.300
RESID 4 (L): 1.396 -0.084 0.210 0.465 0.561 0.769
RESID 5 (E): -0.201 -0.721 0.455 0.195 -0.293 0.202
RESID 6 (T): 1.407 -0.107 0.776 2.108 0.042 0.755
RESID 7 (A): 1.672 0.224 0.349 0.362 -0.161 0.601
RESID 8 (M): -0.700 0.401 1.040 0.663 -2.068 0.450
RESID 9 (E): 0.772 0.052 0.150 1.260 0.062 0.899
RESID 10 (T): 1.643 -0.071 -0.272 1.222 -0.773 0.675
RESID 11 (L): -1.180 -0.141 2.742 1.729 -0.138 0.910
RESID 12 (I): 2.051 -0.082 -0.944 1.219 0.621 0.151
RESID 13 (N): 2.433 -0.026 1.360 0.345 0.016 0.645
RESID 14 (V): 2.778 0.137 -0.288 0.816 -0.217 1.358
RESID 15 (F): -2.116 -0.381 0.557 -0.323 0.132 -0.490
RESID 16 (H): 0.641 0.861 0.464 -3.402 0.578 0.068
RESID 17 (A): 0.955 -0.120 0.486 0.349 -0.686 0.746
RESID 18 (H): -1.423 -0.139 ----- -0.335 2.403 -0.389
RESID 19 (S): 7.270 -0.017 1.235 0.762 -1.752 1.347
RESID 20 (G): -2.791 ----- 1.472 0.184 ----- 0.450
RESID 21 (K): -5.139 -0.405 0.908 1.902 -0.958 -0.399
RESID 22 (E): -3.693 -0.056 -0.667 -0.840 2.603 -0.696
RESID 23 (G): -2.134 ----- 1.159 0.667 ----- 0.221
RESID 24 (D): 1.998 -0.059 0.412 0.006 2.879 -0.209
RESID 25 (K): 4.880 0.019 -0.157 -0.337 0.333 0.735
RESID 26 (Y): 0.841 0.773 -0.325 -2.576 -0.261 0.581
RESID 27 (K): 3.383 0.540 0.041 -0.455 0.529 0.310
RESID 28 (L): 0.783 0.065 1.048 -0.252 -0.029 0.240
RESID 29 (S): 1.906 0.243 0.680 -0.384 0.195 0.022
RESID 30 (K): 3.821 -0.424 -0.202 2.643 -0.608 0.476
RESID 31 (K): -0.107 0.160 -0.418 -0.001 0.491 0.480
RESID 32 (Q): 1.359 0.101 1.443 -0.012 0.426 0.128
RESID 33 (L): 2.138 0.043 -0.955 -0.454 -1.322 1.063
RESID 34 (K): 3.293 -0.426 -0.924 1.600 -0.068 0.917
RESID 35 (E): -3.584 -0.020 0.551 0.298 0.168 -0.139
RESID 36 (L): 5.119 -0.545 0.086 1.190 1.061 0.151
RESID 37 (L): -1.320 -0.165 -1.154 -0.240 0.064 0.960
RESID 38 (Q): -4.115 -0.321 -0.785 0.158 0.249 0.284
RESID 39 (T): -4.881 0.274 0.630 -0.789 0.811 -0.020
RESID 40 (E): -1.349 0.438 -0.900 -1.592 0.166 0.526
RESID 41 (L): 0.131 0.838 0.416 -2.686 -0.704 -0.532
RESID 42 (S): 0.074 -0.305 2.172 2.754 0.987 -1.523
RESID 43 (G): 7.364 ----- 2.755 1.729 ----- 1.140
RESID 44 (F): 2.042 0.398 0.538 -2.900 -1.768 0.345
RESID 45 (L): 1.615 -0.052 0.849 0.187 0.372 0.598
RESID 46 (D): -1.154 0.209 0.117 0.519 0.577 -0.369
RESID 47 (A): 2.140 0.006 0.857 -1.293 -0.755 0.036
RESID 48 (Q): -1.587 -0.204 0.696 1.565 1.144 -0.358
RESID 49 (K): -2.804 -0.300 -1.279 -0.033 -1.333 -0.661
RESID 50 (D): -3.003 0.072 -0.687 -3.039 -1.347 -0.260
RESID 51 (V): 0.618 -0.424 1.534 0.736 -1.815 -0.538
RESID 52 (D): -1.338 -0.032 1.044 -0.004 0.836 -0.602
RESID 53 (A): 0.534 -0.077 1.419 -0.188 0.532 -0.928
RESID 54 (V): -0.789 -0.357 -0.034 1.518 0.098 -0.195
RESID 55 (D): -0.500 -0.122 0.234 0.770 0.676 0.417
RESID 56 (K): -2.811 0.025 0.898 -0.061 0.053 0.189
RESID 57 (V): 0.392 0.017 0.378 0.219 0.730 -0.164
RESID 58 (M): -2.462 0.036 0.918 -1.246 -0.823 0.860
RESID 59 (K): -2.465 0.211 0.526 -1.157 0.261 0.031
RESID 60 (E): 1.707 0.033 -0.161 0.229 -0.799 -0.587
RESID 61 (L): -0.951 -0.130 -0.885 0.408 -1.196 0.325
RESID 62 (D): -3.551 0.118 -0.397 -0.847 1.071 -0.481
RESID 63 (E): -1.199 -0.017 0.598 -0.063 -0.036 -0.529
RESID 64 (N): 3.935 0.289 1.473 0.009 -0.792 0.281
RESID 65 (G): -1.432 ----- -0.344 1.577 ----- -0.524
RESID 66 (D): -4.787 0.208 1.843 0.871 2.315 0.468
RESID 67 (G): -0.570 ----- 0.218 0.052 ----- 0.423
RESID 68 (E): -0.101 0.038 0.799 0.076 -0.298 0.108
RESID 69 (V): 0.635 -0.155 0.237 -0.212 -0.250 0.204
RESID 70 (D): 0.573 0.433 -0.586 -0.624 -0.928 -0.048
RESID 71 (F): -1.404 0.014 -0.397 -0.783 1.191 0.466
RESID 72 (Q): -0.818 -0.303 -0.603 1.283 0.689 -0.656
RESID 73 (E): 1.648 -0.121 0.719 0.551 0.992 -0.508
RESID 74 (Y): 1.176 -0.028 -1.332 -0.889 -2.477 0.409
RESID 75 (V): 1.801 -0.311 -0.102 0.994 0.135 -0.299
RESID 76 (V): 0.452 -0.243 1.250 1.442 0.349 0.190
RESID 77 (L): 2.130 0.324 0.225 0.593 0.377 0.383
RESID 78 (V): 0.764 -0.029 3.397 1.057 0.023 0.745
RESID 79 (A): 5.221 -0.103 -0.052 2.416 -0.186 1.554
RESID 80 (A): -1.439 -0.027 2.328 0.466 -0.399 1.198
RESID 81 (L): 2.374 0.080 0.025 0.408 0.942 0.572
RESID 82 (T): 0.469 0.323 0.291 2.253 -0.902 1.032
RESID 83 (V): 0.546 -0.536 -0.451 -0.271 -0.076 0.345
RESID 84 (A): -2.410 0.638 -0.855 -0.562 1.955 -0.288
RESID 85 (C): -0.966 0.251 -1.307 -0.156 3.881 -0.051
RESID 86 (N): -2.567 -0.027 ----- -0.353 2.826 0.153
RESID 87 (N): ----- -0.641 1.988 4.295 -0.226 -----
RESID 88 (F): -2.164 -0.132 0.934 -2.107 0.285 -0.358
RESID 89 (F): -5.230 -0.488 -3.219 -1.027 -0.185 -1.147
RESID 90 (W): 1.074 0.255 -0.904 -2.262 2.211 -0.584
RESID 91 (E): 7.375 0.484 0.011 0.050 3.101 0.031
RESID 92 (N): 2.816 0.134 -1.096 0.143 1.596 0.094
DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 90 Average Difference: -0.242 +/- 2.661 ppm
DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 96 Average Difference: -0.012 +/- 0.303 ppm
DATA CS_STAT_INFO C RMS: 1.075 ppm Count: 89 Average Difference: -0.305 +/- 1.037 ppm
DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 91 Average Difference: -0.180 +/- 1.299 ppm
DATA CS_STAT_INFO CB RMS: 1.178 ppm Count: 86 Average Difference: -0.211 +/- 1.166 ppm
DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 90 Average Difference: -0.179 +/- 0.589 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 117.278 1.420
RESID 2 (S): HA 4.691 4.691 4.587 0.104
RESID 2 (S): C 175.496 175.496 175.143 0.353
RESID 2 (S): CA 57.481 57.481 57.539 -0.058
RESID 2 (S): CB 65.371 65.371 65.296 0.075
RESID 2 (S): H 9.211 9.211 7.863 1.348
RESID 3 (E): N 122.860 122.860 121.879 0.981
RESID 3 (E): HA 4.115 4.115 4.123 -0.008
RESID 3 (E): C 179.171 179.171 178.086 1.085
RESID 3 (E): CA 60.757 60.757 59.220 1.537
RESID 3 (E): CB 29.039 29.039 29.310 -0.271
RESID 3 (E): H 9.205 9.205 9.030 0.175
RESID 4 (L): N 120.718 120.718 119.667 1.051
RESID 4 (L): HA 4.036 4.036 4.141 -0.105
RESID 4 (L): C 178.360 178.360 178.257 0.103
RESID 4 (L): CA 57.911 57.911 57.412 0.499
RESID 4 (L): CB 42.362 42.362 42.029 0.333
RESID 4 (L): H 8.854 8.854 7.510 1.344
RESID 5 (E): N 118.542 118.542 118.517 0.025
RESID 5 (E): HA 3.255 3.255 3.983 -0.728
RESID 5 (E): C 179.204 179.204 179.114 0.090
RESID 5 (E): CA 59.817 59.817 59.509 0.308
RESID 5 (E): CB 29.203 29.203 29.522 -0.319
RESID 5 (E): H 7.791 7.791 7.733 0.058
RESID 6 (T): N 115.783 115.783 113.695 2.088
RESID 6 (T): HA 4.017 4.017 4.392 -0.375
RESID 6 (T): C 176.807 176.807 175.889 0.918
RESID 6 (T): CA 66.668 66.668 63.906 2.762
RESID 6 (T): CB 68.763 68.763 68.589 0.174
RESID 6 (T): H 8.371 8.371 7.685 0.686
RESID 7 (A): N 125.707 125.707 123.811 1.896
RESID 7 (A): HA 4.272 4.272 4.084 0.188
RESID 7 (A): C 179.856 179.856 179.304 0.552
RESID 7 (A): CA 55.702 55.702 55.105 0.597
RESID 7 (A): CB 18.230 18.230 18.470 -0.240
RESID 7 (A): H 8.267 8.267 7.641 0.626
RESID 8 (M): N 115.222 115.222 115.463 -0.241
RESID 8 (M): HA 4.858 4.858 4.493 0.365
RESID 8 (M): C 179.635 179.635 178.409 1.226
RESID 8 (M): CA 56.669 56.669 56.190 0.479
RESID 8 (M): CB 29.136 29.136 31.566 -2.430
RESID 8 (M): H 8.106 8.106 7.629 0.477
RESID 9 (E): N 120.456 120.456 120.587 -0.131
RESID 9 (E): HA 4.115 4.115 4.031 0.084
RESID 9 (E): C 179.531 179.531 179.360 0.171
RESID 9 (E): CA 60.631 60.631 59.285 1.346
RESID 9 (E): CB 28.977 28.977 29.166 -0.190
RESID 9 (E): H 8.658 8.658 7.959 0.699
RESID 10 (T): N 118.547 118.547 116.191 2.356
RESID 10 (T): HA 4.116 4.116 4.142 -0.026
RESID 10 (T): C 175.942 175.942 176.234 -0.292
RESID 10 (T): CA 67.521 67.521 66.795 0.726
RESID 10 (T): CB 67.933 67.933 68.993 -1.060
RESID 10 (T): H 8.417 8.417 7.866 0.551
RESID 11 (L): N 121.715 121.715 123.399 -1.684
RESID 11 (L): HA 4.067 4.067 4.324 -0.257
RESID 11 (L): C 181.784 181.784 179.054 2.730
RESID 11 (L): CA 60.443 60.443 58.472 1.970
RESID 11 (L): CB 41.993 41.993 42.129 -0.136
RESID 11 (L): H 8.324 8.324 7.475 0.849
RESID 12 (I): N 121.081 121.081 119.736 1.345
RESID 12 (I): HA 3.564 3.564 3.769 -0.205
RESID 12 (I): C 176.221 176.221 177.734 -1.513
RESID 12 (I): CA 66.178 66.178 63.728 2.450
RESID 12 (I): CB 38.395 38.395 36.943 1.452
RESID 12 (I): H 8.419 8.419 8.593 -0.174
RESID 13 (N): N 120.254 120.254 118.356 1.898
RESID 13 (N): HA 4.370 4.370 4.443 -0.073
RESID 13 (N): C 179.124 179.124 178.190 0.934
RESID 13 (N): CA 56.615 56.615 56.181 0.435
RESID 13 (N): CB 38.155 38.155 38.112 0.043
RESID 13 (N): H 8.593 8.593 7.835 0.758
RESID 14 (V): N 121.599 121.599 120.586 1.013
RESID 14 (V): HA 3.856 3.856 3.786 0.070
RESID 14 (V): C 177.155 177.155 177.668 -0.513
RESID 14 (V): CA 66.705 66.705 66.379 0.326
RESID 14 (V): CB 31.884 31.884 31.806 0.078
RESID 14 (V): H 8.838 8.838 7.845 0.993
RESID 15 (F): N 120.139 120.139 120.667 -0.528
RESID 15 (F): HA 3.599 3.599 3.934 -0.335
RESID 15 (F): C 177.601 177.601 177.276 0.325
RESID 15 (F): CA 62.399 62.399 62.672 -0.273
RESID 15 (F): CB 39.632 39.632 39.347 0.285
RESID 15 (F): H 7.456 7.456 8.968 -1.512
RESID 16 (H): N 118.175 118.175 117.781 0.394
RESID 16 (H): HA 5.143 5.143 4.423 0.720
RESID 16 (H): C 177.972 177.972 177.548 0.424
RESID 16 (H): CA 55.795 55.795 58.832 -3.037
RESID 16 (H): CB 30.327 30.327 29.929 0.398
RESID 16 (H): H 9.137 9.137 8.129 1.008
RESID 17 (A): N 121.734 121.734 121.725 0.009
RESID 17 (A): HA 3.820 3.820 3.994 -0.174
RESID 17 (A): C 178.713 178.713 178.774 -0.061
RESID 17 (A): CA 54.617 54.617 54.700 -0.083
RESID 17 (A): CB 17.700 17.700 18.074 -0.374
RESID 17 (A): H 8.133 8.133 7.639 0.494
RESID 18 (H): N 113.408 113.408 115.193 -1.785
RESID 18 (H): HA 4.320 4.320 4.580 -0.260
RESID 18 (H): CA 57.837 57.837 58.383 -0.546
RESID 18 (H): CB 32.648 32.648 30.655 1.993
RESID 18 (H): H 7.286 7.286 7.608 -0.322
RESID 19 (S): N 120.877 120.877 116.617 4.260
RESID 19 (S): HA 4.124 4.124 4.114 0.010
RESID 19 (S): C 176.676 176.676 176.658 0.018
RESID 19 (S): CA 60.979 60.979 61.284 -0.305
RESID 19 (S): CB 61.813 61.813 62.384 -0.571
RESID 19 (S): H 9.322 9.322 8.287 1.035
RESID 20 (G): N 107.206 107.206 110.768 -3.562
RESID 20 (G): C 174.913 174.913 174.650 0.263
RESID 20 (G): CA 45.281 45.281 45.824 -0.543
RESID 20 (G): H 8.233 8.233 8.024 0.209
RESID 21 (K): N 118.717 118.717 120.299 -1.582
RESID 21 (K): HA 4.041 4.041 4.286 -0.245
RESID 21 (K): C 176.623 176.623 175.724 0.899
RESID 21 (K): CA 58.185 58.185 56.110 2.075
RESID 21 (K): CB 33.157 33.157 32.970 0.187
RESID 21 (K): H 7.333 7.333 7.269 0.064
RESID 22 (E): N 116.257 116.257 120.276 -4.019
RESID 22 (E): HA 4.441 4.441 4.136 0.305
RESID 22 (E): C 175.554 175.554 176.953 -1.399
RESID 22 (E): CA 55.488 55.488 57.404 -1.916
RESID 22 (E): CB 31.892 31.892 29.527 2.365
RESID 22 (E): H 7.603 7.603 8.344 -0.741
RESID 23 (G): N 108.614 108.614 110.999 -2.385
RESID 23 (G): C 173.976 173.976 172.697 1.279
RESID 23 (G): CA 46.024 46.024 44.216 1.808
RESID 23 (G): H 8.261 8.261 8.377 -0.116
RESID 24 (D): N 124.252 124.252 121.595 2.657
RESID 24 (D): HA 4.559 4.559 4.664 -0.105
RESID 24 (D): C 177.376 177.376 176.807 0.569
RESID 24 (D): CA 53.824 53.824 54.342 -0.518
RESID 24 (D): CB 42.692 42.692 41.403 1.289
RESID 24 (D): H 8.313 8.313 8.473 -0.160
RESID 25 (K): N 125.006 125.006 123.509 1.497
RESID 25 (K): HA 4.137 4.137 4.094 0.043
RESID 25 (K): C 175.980 175.980 177.339 -1.359
RESID 25 (K): CA 57.436 57.436 58.139 -0.703
RESID 25 (K): CB 32.345 32.345 32.647 -0.302
RESID 25 (K): H 8.327 8.327 8.433 -0.106
RESID 26 (Y): N 117.300 117.300 116.507 0.793
RESID 26 (Y): HA 5.086 5.086 4.370 0.716
RESID 26 (Y): C 175.592 175.592 176.052 -0.460
RESID 26 (Y): CA 57.552 57.552 59.972 -2.420
RESID 26 (Y): CB 38.052 38.052 38.153 -0.101
RESID 26 (Y): H 8.490 8.490 7.656 0.834
RESID 27 (K): N 117.820 117.820 115.845 1.975
RESID 27 (K): HA 5.503 5.503 4.874 0.629
RESID 27 (K): C 174.259 174.259 174.838 -0.579
RESID 27 (K): CA 54.094 54.094 54.542 -0.448
RESID 27 (K): CB 37.626 37.626 37.056 0.570
RESID 27 (K): H 7.793 7.793 8.105 -0.312
RESID 28 (L): N 120.282 120.282 121.327 -1.045
RESID 28 (L): HA 4.748 4.748 4.738 0.010
RESID 28 (L): C 176.038 176.038 175.437 0.601
RESID 28 (L): CA 53.042 53.042 53.051 -0.009
RESID 28 (L): CB 46.382 46.382 46.207 0.175
RESID 28 (L): H 8.692 8.692 8.637 0.055
RESID 29 (S): N 119.669 119.669 119.604 0.065
RESID 29 (S): HA 5.121 5.121 4.770 0.351
RESID 29 (S): C 175.936 175.936 175.212 0.724
RESID 29 (S): CA 57.760 57.760 58.538 -0.778
RESID 29 (S): CB 64.689 64.689 64.319 0.370
RESID 29 (S): H 8.797 8.797 8.593 0.204
RESID 30 (K): N 124.194 124.194 119.911 4.283
RESID 30 (K): HA 3.861 3.861 4.281 -0.420
RESID 30 (K): C 178.523 178.523 178.598 -0.075
RESID 30 (K): CA 61.591 61.591 58.788 2.803
RESID 30 (K): CB 32.004 32.004 32.710 -0.706
RESID 30 (K): H 8.842 8.842 8.158 0.684
RESID 31 (K): N 119.922 119.922 119.412 0.510
RESID 31 (K): HA 4.157 4.157 4.046 0.111
RESID 31 (K): C 179.293 179.293 179.214 0.079
RESID 31 (K): CA 59.426 59.426 59.254 0.172
RESID 31 (K): CB 32.586 32.586 32.028 0.558
RESID 31 (K): H 8.786 8.786 8.274 0.512
RESID 32 (Q): N 119.859 119.859 118.163 1.696
RESID 32 (Q): HA 4.117 4.117 4.256 -0.139
RESID 32 (Q): C 179.272 179.272 177.916 1.356
RESID 32 (Q): CA 58.178 58.178 58.477 -0.298
RESID 32 (Q): CB 28.820 28.820 28.449 0.371
RESID 32 (Q): H 7.769 7.769 7.555 0.214
RESID 33 (L): N 122.146 122.146 120.952 1.194
RESID 33 (L): HA 4.045 4.045 3.939 0.106
RESID 33 (L): C 177.408 177.408 179.041 -1.633
RESID 33 (L): CA 57.335 57.335 58.252 -0.917
RESID 33 (L): CB 40.547 40.547 40.901 -0.354
RESID 33 (L): H 8.918 8.918 7.448 1.470
RESID 34 (K): N 120.726 120.726 117.628 3.098
RESID 34 (K): HA 3.626 3.626 3.922 -0.296
RESID 34 (K): C 177.675 177.675 179.470 -1.795
RESID 34 (K): CA 60.985 60.985 59.643 1.342
RESID 34 (K): CB 32.000 32.000 31.947 0.053
RESID 34 (K): H 8.423 8.423 7.830 0.593
RESID 35 (E): N 116.999 116.999 119.313 -2.314
RESID 35 (E): HA 4.070 4.070 4.104 -0.034
RESID 35 (E): C 179.003 179.003 178.862 0.141
RESID 35 (E): CA 59.502 59.502 59.314 0.188
RESID 35 (E): CB 29.395 29.395 30.078 -0.683
RESID 35 (E): H 7.186 7.186 7.351 -0.165
RESID 36 (L): N 122.908 122.908 119.603 3.305
RESID 36 (L): HA 3.713 3.713 4.167 -0.454
RESID 36 (L): C 178.810 178.810 178.726 0.084
RESID 36 (L): CA 59.433 59.433 58.151 1.282
RESID 36 (L): CB 42.303 42.303 40.922 1.381
RESID 36 (L): H 8.141 8.141 8.567 -0.426
RESID 37 (L): N 119.746 119.746 119.979 -0.233
RESID 37 (L): HA 3.689 3.689 3.745 -0.056
RESID 37 (L): C 178.128 178.128 178.993 -0.865
RESID 37 (L): CA 58.416 58.416 58.759 -0.343
RESID 37 (L): CB 41.523 41.523 41.226 0.297
RESID 37 (L): H 8.772 8.772 8.889 -0.117
RESID 38 (Q): N 113.312 113.312 117.790 -4.478
RESID 38 (Q): HA 3.767 3.767 4.053 -0.286
RESID 38 (Q): C 177.536 177.536 178.327 -0.791
RESID 38 (Q): CA 58.786 58.786 58.602 0.184
RESID 38 (Q): CB 29.014 29.014 28.591 0.423
RESID 38 (Q): H 8.082 8.082 7.967 0.115
RESID 39 (T): N 109.779 109.779 114.389 -4.610
RESID 39 (T): HA 4.312 4.312 4.039 0.273
RESID 39 (T): C 176.802 176.802 176.047 0.755
RESID 39 (T): CA 64.576 64.576 65.541 -0.965
RESID 39 (T): CB 69.847 69.847 68.891 0.955
RESID 39 (T): H 7.683 7.683 7.774 -0.091
RESID 40 (E): N 118.440 118.440 119.260 -0.820
RESID 40 (E): HA 4.716 4.716 4.319 0.397
RESID 40 (E): C 177.106 177.106 178.045 -0.939
RESID 40 (E): CA 56.922 56.922 58.154 -1.232
RESID 40 (E): CB 30.262 30.262 30.439 -0.177
RESID 40 (E): H 8.971 8.971 8.503 0.468
RESID 41 (L): N 119.219 119.219 119.302 -0.083
RESID 41 (L): HA 5.128 5.128 4.452 0.676
RESID 41 (L): C 177.669 177.669 177.776 -0.107
RESID 41 (L): CA 53.300 53.300 55.685 -2.385
RESID 41 (L): CB 42.208 42.208 42.869 -0.661
RESID 41 (L): H 7.733 7.733 8.500 -0.767
RESID 42 (S): N 112.897 112.897 112.379 0.518
RESID 42 (S): HA 3.880 3.880 4.140 -0.260
RESID 42 (S): C 176.429 176.429 174.736 1.693
RESID 42 (S): CA 61.867 61.867 59.452 2.415
RESID 42 (S): CB 62.864 62.864 62.407 0.457
RESID 42 (S): H 6.915 6.915 8.485 -1.570
RESID 43 (G): N 114.357 114.357 105.669 8.688
RESID 43 (G): C 178.051 178.051 174.447 3.604
RESID 43 (G): CA 46.844 46.844 45.119 1.725
RESID 43 (G): H 9.244 9.244 8.249 0.995
RESID 44 (F): N 124.297 124.297 120.947 3.350
RESID 44 (F): HA 4.593 4.593 4.373 0.220
RESID 44 (F): C 178.168 178.168 178.142 0.026
RESID 44 (F): CA 57.510 57.510 59.700 -2.190
RESID 44 (F): CB 36.143 36.143 38.341 -2.198
RESID 44 (F): H 8.273 8.273 8.078 0.195
RESID 45 (L): N 116.097 116.097 116.754 -0.657
RESID 45 (L): HA 4.176 4.176 4.159 0.017
RESID 45 (L): C 179.069 179.069 177.312 1.757
RESID 45 (L): CA 57.580 57.580 57.695 -0.115
RESID 45 (L): CB 41.377 41.377 40.882 0.495
RESID 45 (L): H 8.559 8.559 7.986 0.573
RESID 46 (D): N 119.849 119.849 120.597 -0.748
RESID 46 (D): HA 4.713 4.713 4.494 0.219
RESID 46 (D): C 176.152 176.152 176.053 0.099
RESID 46 (D): CA 55.845 55.845 55.834 0.011
RESID 46 (D): CB 41.640 41.640 40.367 1.273
RESID 46 (D): H 7.707 7.707 8.451 -0.744
RESID 47 (A): N 124.027 124.027 121.359 2.668
RESID 47 (A): HA 4.608 4.608 4.591 0.017
RESID 47 (A): C 176.271 176.271 175.825 0.446
RESID 47 (A): CA 50.721 50.721 52.183 -1.462
RESID 47 (A): CB 18.985 18.985 20.072 -1.087
RESID 47 (A): H 7.710 7.710 7.453 0.257
RESID 48 (Q): N 117.138 117.138 121.950 -4.812
RESID 48 (Q): HA 4.115 4.115 4.367 -0.252
RESID 48 (Q): C 175.907 175.907 176.255 -0.348
RESID 48 (Q): CA 57.074 57.074 55.645 1.429
RESID 48 (Q): CB 30.504 30.504 28.516 1.988
RESID 48 (Q): H 7.562 7.562 8.701 -1.139
RESID 49 (K): N 121.265 121.265 124.263 -2.998
RESID 49 (K): HA 4.149 4.149 4.118 0.031
RESID 49 (K): C 176.157 176.157 176.870 -0.713
RESID 49 (K): CA 56.337 56.337 58.131 -1.794
RESID 49 (K): CB 31.231 31.231 32.894 -1.663
RESID 49 (K): H 7.974 7.974 8.747 -0.773
RESID 50 (D): N 119.019 119.019 118.686 0.333
RESID 50 (D): HA 4.682 4.682 4.831 -0.149
RESID 50 (D): C 175.466 175.466 176.056 -0.590
RESID 50 (D): CA 51.810 51.810 53.450 -1.640
RESID 50 (D): CB 39.955 39.955 42.365 -2.410
RESID 50 (D): H 7.523 7.523 7.831 -0.308
RESID 51 (V): N 121.906 121.906 123.983 -2.077
RESID 51 (V): HA 3.861 3.861 4.062 -0.201
RESID 51 (V): C 178.158 178.158 176.108 2.050
RESID 51 (V): CA 64.804 64.804 64.143 0.661
RESID 51 (V): CB 31.831 31.831 33.093 -1.262
RESID 51 (V): H 7.618 7.618 8.564 -0.946
RESID 52 (D): N 119.692 119.692 120.246 -0.554
RESID 52 (D): HA 4.359 4.359 4.442 -0.083
RESID 52 (D): C 178.427 178.427 177.841 0.586
RESID 52 (D): CA 57.359 57.359 57.355 0.005
RESID 52 (D): CB 40.921 40.921 39.230 1.691
RESID 52 (D): H 8.081 8.081 8.551 -0.470
RESID 53 (A): N 122.046 122.046 123.533 -1.487
RESID 53 (A): HA 4.020 4.020 4.035 -0.015
RESID 53 (A): C 180.602 180.602 179.480 1.122
RESID 53 (A): CA 54.730 54.730 54.797 -0.067
RESID 53 (A): CB 18.867 18.867 18.319 0.548
RESID 53 (A): H 7.538 7.538 8.247 -0.709
RESID 54 (V): N 117.817 117.817 116.197 1.620
RESID 54 (V): HA 3.350 3.350 3.635 -0.285
RESID 54 (V): C 177.718 177.718 177.524 0.194
RESID 54 (V): CA 66.667 66.667 66.201 0.466
RESID 54 (V): CB 31.715 31.715 31.492 0.223
RESID 54 (V): H 7.286 7.286 7.877 -0.591
RESID 55 (D): N 119.601 119.601 120.502 -0.901
RESID 55 (D): HA 4.287 4.287 4.338 -0.051
RESID 55 (D): C 178.508 178.508 178.112 0.396
RESID 55 (D): CA 57.618 57.618 57.468 0.150
RESID 55 (D): CB 41.227 41.227 40.645 0.582
RESID 55 (D): H 8.456 8.456 8.089 0.367
RESID 56 (K): N 117.890 117.890 120.076 -2.186
RESID 56 (K): HA 3.935 3.935 4.005 -0.070
RESID 56 (K): C 179.509 179.509 178.902 0.607
RESID 56 (K): CA 59.889 59.889 59.380 0.509
RESID 56 (K): CB 32.520 32.520 32.090 0.430
RESID 56 (K): H 7.921 7.921 7.728 0.193
RESID 57 (V): N 119.196 119.196 119.581 -0.385
RESID 57 (V): HA 3.722 3.722 3.689 0.033
RESID 57 (V): C 177.928 177.928 177.563 0.365
RESID 57 (V): CA 66.218 66.218 65.849 0.369
RESID 57 (V): CB 32.331 32.331 31.846 0.485
RESID 57 (V): H 7.292 7.292 7.324 -0.032
RESID 58 (M): N 115.902 115.902 118.572 -2.670
RESID 58 (M): HA 4.128 4.128 4.048 0.080
RESID 58 (M): C 178.952 178.952 177.814 1.138
RESID 58 (M): CA 57.582 57.582 58.847 -1.265
RESID 58 (M): CB 31.511 31.511 32.344 -0.833
RESID 58 (M): H 8.313 8.313 8.089 0.224
RESID 59 (K): N 118.845 118.845 120.724 -1.879
RESID 59 (K): HA 4.072 4.072 4.147 -0.075
RESID 59 (K): C 179.149 179.149 178.582 0.567
RESID 59 (K): CA 59.160 59.160 59.468 -0.308
RESID 59 (K): CB 32.545 32.545 32.218 0.327
RESID 59 (K): H 8.563 8.563 8.388 0.175
RESID 60 (E): N 119.868 119.868 118.822 1.046
RESID 60 (E): HA 4.032 4.032 4.037 -0.005
RESID 60 (E): C 179.083 179.083 178.999 0.084
RESID 60 (E): CA 59.766 59.766 59.487 0.279
RESID 60 (E): CB 28.757 28.757 29.559 -0.802
RESID 60 (E): H 7.467 7.467 7.809 -0.342
RESID 61 (L): N 116.866 116.866 117.059 -0.193
RESID 61 (L): HA 3.967 3.967 4.110 -0.143
RESID 61 (L): C 177.870 177.870 177.602 0.268
RESID 61 (L): CA 57.251 57.251 57.184 0.067
RESID 61 (L): CB 40.770 40.770 41.678 -0.908
RESID 61 (L): H 7.597 7.597 7.315 0.282
RESID 62 (D): N 115.773 115.773 117.616 -1.843
RESID 62 (D): HA 4.487 4.487 4.412 0.075
RESID 62 (D): C 178.871 178.871 179.239 -0.368
RESID 62 (D): CA 56.121 56.121 56.802 -0.681
RESID 62 (D): CB 41.826 41.826 40.201 1.625
RESID 62 (D): H 7.509 7.509 7.528 -0.019
RESID 63 (E): N 119.120 119.120 118.746 0.374
RESID 63 (E): HA 4.131 4.131 4.128 0.003
RESID 63 (E): C 176.937 176.937 176.601 0.336
RESID 63 (E): CA 58.053 58.053 58.529 -0.476
RESID 63 (E): CB 30.119 30.119 30.216 -0.097
RESID 63 (E): H 8.068 8.068 8.008 0.060
RESID 64 (N): N 117.779 117.779 113.858 3.921
RESID 64 (N): HA 5.122 5.122 4.842 0.280
RESID 64 (N): C 176.299 176.299 175.131 1.168
RESID 64 (N): CA 52.221 52.221 52.428 -0.207
RESID 64 (N): CB 38.943 38.943 38.874 0.069
RESID 64 (N): H 7.719 7.719 7.334 0.385
RESID 65 (G): N 106.860 106.860 108.724 -1.864
RESID 65 (G): C 174.113 174.113 174.054 0.059
RESID 65 (G): CA 47.965 47.965 46.343 1.622
RESID 65 (G): H 7.705 7.705 8.662 -0.957
RESID 66 (D): N 115.761 115.761 120.720 -4.959
RESID 66 (D): HA 4.837 4.837 4.760 0.077
RESID 66 (D): C 177.865 177.865 175.695 2.170
RESID 66 (D): CA 54.199 54.199 54.413 -0.214
RESID 66 (D): CB 40.784 40.784 41.303 -0.519
RESID 66 (D): H 8.266 8.266 7.796 0.470
RESID 67 (G): N 109.034 109.034 109.948 -0.914
RESID 67 (G): C 172.364 172.364 171.744 0.620
RESID 67 (G): CA 45.136 45.136 44.913 0.223
RESID 67 (G): H 8.237 8.237 7.970 0.267
RESID 68 (E): N 117.964 117.964 119.195 -1.231
RESID 68 (E): HA 5.169 5.169 5.225 -0.056
RESID 68 (E): C 176.201 176.201 175.169 1.032
RESID 68 (E): CA 55.328 55.328 55.258 0.070
RESID 68 (E): CB 33.900 33.900 34.166 -0.266
RESID 68 (E): H 8.415 8.415 8.367 0.048
RESID 69 (V): N 116.232 116.232 114.512 1.720
RESID 69 (V): HA 4.901 4.901 5.050 -0.149
RESID 69 (V): C 174.378 174.378 174.668 -0.290
RESID 69 (V): CA 59.551 59.551 59.465 0.086
RESID 69 (V): CB 35.098 35.098 35.179 -0.082
RESID 69 (V): H 9.134 9.134 9.046 0.088
RESID 70 (D): N 121.337 121.337 121.336 0.001
RESID 70 (D): HA 5.531 5.531 4.990 0.541
RESID 70 (D): C 176.081 176.081 176.551 -0.470
RESID 70 (D): CA 51.315 51.315 52.584 -1.268
RESID 70 (D): CB 42.873 42.873 42.420 0.453
RESID 70 (D): H 8.233 8.233 8.146 0.087
RESID 71 (F): N 119.131 119.131 119.914 -0.783
RESID 71 (F): HA 3.449 3.449 3.998 -0.549
RESID 71 (F): C 176.693 176.693 177.293 -0.600
RESID 71 (F): CA 61.576 61.576 62.271 -0.695
RESID 71 (F): CB 40.468 40.468 39.510 0.958
RESID 71 (F): H 9.370 9.370 8.774 0.596
RESID 72 (Q): N 116.462 116.462 117.168 -0.706
RESID 72 (Q): HA 3.438 3.438 3.799 -0.361
RESID 72 (Q): C 177.396 177.396 178.232 -0.836
RESID 72 (Q): CA 60.767 60.767 59.193 1.574
RESID 72 (Q): CB 28.783 28.783 28.305 0.478
RESID 72 (Q): H 8.096 8.096 8.495 -0.399
RESID 73 (E): N 119.541 119.541 117.859 1.682
RESID 73 (E): HA 3.987 3.987 4.058 -0.071
RESID 73 (E): C 178.861 178.861 177.432 1.429
RESID 73 (E): CA 59.279 59.279 58.475 0.804
RESID 73 (E): CB 30.306 30.306 29.759 0.547
RESID 73 (E): H 8.139 8.139 8.420 -0.281
RESID 74 (Y): N 122.065 122.065 118.719 3.346
RESID 74 (Y): HA 4.322 4.322 4.374 -0.052
RESID 74 (Y): C 175.562 175.562 176.952 -1.390
RESID 74 (Y): CA 60.327 60.327 60.156 0.171
RESID 74 (Y): CB 36.867 36.867 39.933 -3.066
RESID 74 (Y): H 8.157 8.157 7.429 0.728
RESID 75 (V): N 119.872 119.872 117.573 2.299
RESID 75 (V): HA 2.670 2.670 2.803 -0.133
RESID 75 (V): C 177.425 177.425 177.563 -0.138
RESID 75 (V): CA 67.001 67.001 66.055 0.946
RESID 75 (V): CB 30.701 30.701 30.856 -0.155
RESID 75 (V): H 7.915 7.915 8.218 -0.303
RESID 76 (V): N 119.169 119.169 118.492 0.677
RESID 76 (V): HA 3.350 3.350 3.558 -0.208
RESID 76 (V): C 178.933 178.933 177.699 1.234
RESID 76 (V): CA 66.800 66.800 65.428 1.372
RESID 76 (V): CB 31.600 31.600 31.476 0.124
RESID 76 (V): H 7.545 7.545 7.530 0.015
RESID 77 (L): N 121.356 121.356 120.162 1.194
RESID 77 (L): HA 4.179 4.179 3.963 0.216
RESID 77 (L): C 179.226 179.226 178.378 0.848
RESID 77 (L): CA 58.273 58.273 57.475 0.798
RESID 77 (L): CB 41.992 41.992 41.969 0.022
RESID 77 (L): H 7.789 7.789 7.481 0.308
RESID 78 (V): N 119.358 119.358 117.936 1.422
RESID 78 (V): HA 3.453 3.453 3.529 -0.076
RESID 78 (V): C 180.653 180.653 177.448 3.205
RESID 78 (V): CA 67.253 67.253 65.778 1.474
RESID 78 (V): CB 31.392 31.392 30.998 0.394
RESID 78 (V): H 8.350 8.350 7.676 0.674
RESID 79 (A): N 125.018 125.018 119.931 5.087
RESID 79 (A): HA 4.038 4.038 4.057 -0.019
RESID 79 (A): C 178.321 178.321 178.333 -0.012
RESID 79 (A): CA 56.081 56.081 53.722 2.359
RESID 79 (A): CB 18.289 18.289 18.352 -0.063
RESID 79 (A): H 9.009 9.009 7.379 1.630
RESID 80 (A): N 121.933 121.933 123.432 -1.499
RESID 80 (A): HA 4.003 4.003 3.971 0.032
RESID 80 (A): C 181.548 181.548 179.134 2.414
RESID 80 (A): CA 55.419 55.419 54.923 0.496
RESID 80 (A): CB 17.669 17.669 18.053 -0.384
RESID 80 (A): H 8.311 8.311 7.184 1.127
RESID 81 (L): N 117.563 117.563 114.592 2.971
RESID 81 (L): HA 4.033 4.033 3.994 0.039
RESID 81 (L): C 178.536 178.536 178.287 0.249
RESID 81 (L): CA 57.663 57.663 57.295 0.368
RESID 81 (L): CB 41.953 41.953 41.368 0.585
RESID 81 (L): H 8.056 8.056 7.488 0.568
RESID 82 (T): N 117.473 117.473 116.053 1.420
RESID 82 (T): HA 3.669 3.669 3.340 0.329
RESID 82 (T): C 176.658 176.658 176.296 0.362
RESID 82 (T): CA 68.836 68.836 66.271 2.565
RESID 82 (T): CB 67.515 67.515 68.052 -0.536
RESID 82 (T): H 8.299 8.299 7.235 1.064
RESID 83 (V): N 121.111 121.111 120.339 0.772
RESID 83 (V): HA 3.126 3.126 3.484 -0.358
RESID 83 (V): C 176.323 176.323 176.462 -0.139
RESID 83 (V): CA 65.247 65.247 65.480 -0.233
RESID 83 (V): CB 31.022 31.022 30.911 0.111
RESID 83 (V): H 7.953 7.953 7.762 0.191
RESID 84 (A): N 117.068 117.068 119.522 -2.454
RESID 84 (A): HA 4.573 4.573 3.988 0.585
RESID 84 (A): C 177.919 177.919 178.421 -0.502
RESID 84 (A): CA 54.020 54.020 54.703 -0.683
RESID 84 (A): CB 20.943 20.943 18.803 2.139
RESID 84 (A): H 7.105 7.105 7.420 -0.315
RESID 85 (C): N 112.195 112.195 114.145 -1.950
RESID 85 (C): HA 4.540 4.540 4.414 0.126
RESID 85 (C): C 173.282 173.282 174.523 -1.241
RESID 85 (C): CA 60.342 60.342 59.347 0.995
RESID 85 (C): CB 32.440 32.440 28.991 3.449
RESID 85 (C): H 7.371 7.371 7.440 -0.069
RESID 86 (N): N 118.815 118.815 120.030 -1.215
RESID 86 (N): HA 4.497 4.497 4.769 -0.272
RESID 86 (N): CA 54.737 54.737 54.626 0.112
RESID 86 (N): CB 42.130 42.130 38.805 3.325
RESID 86 (N): H 8.347 8.347 7.668 0.679
RESID 87 (N): HA 4.325 4.325 4.941 -0.616
RESID 87 (N): C 176.216 176.216 174.962 1.254
RESID 87 (N): CA 56.570 56.570 52.597 3.973
RESID 87 (N): CB 38.479 38.479 39.002 -0.523
RESID 88 (F): N 120.522 120.522 119.449 1.073
RESID 88 (F): HA 4.097 4.097 4.398 -0.301
RESID 88 (F): C 176.803 176.803 176.594 0.209
RESID 88 (F): CA 61.023 61.023 60.636 0.387
RESID 88 (F): CB 39.682 39.682 39.395 0.287
RESID 88 (F): H 8.642 8.642 8.652 -0.010
RESID 89 (F): N 112.727 112.727 115.157 -2.430
RESID 89 (F): HA 3.803 3.803 4.643 -0.840
RESID 89 (F): C 173.691 173.691 174.249 -0.558
RESID 89 (F): CA 59.208 59.208 57.347 1.861
RESID 89 (F): CB 39.029 39.029 39.049 -0.020
RESID 89 (F): H 7.408 7.408 8.211 -0.803
RESID 90 (W): N 118.731 118.731 122.260 -3.529
RESID 90 (W): HA 4.590 4.590 4.846 -0.256
RESID 90 (W): C 175.269 175.269 176.909 -1.640
RESID 90 (W): CA 56.840 56.840 56.573 0.267
RESID 90 (W): CB 31.400 31.400 28.277 3.123
RESID 90 (W): H 7.359 7.359 8.374 -1.015
RESID 91 (E): N 121.302 121.302 121.015 0.287
RESID 91 (E): HA 4.342 4.342 3.895 0.447
RESID 91 (E): C 176.081 176.081 177.563 -1.482
RESID 91 (E): CA 56.857 56.857 59.324 -2.467
RESID 91 (E): CB 30.548 30.548 29.312 1.236
RESID 91 (E): H 7.766 7.766 8.247 -0.481
RESID 92 (N): N 120.522 120.522 116.832 3.690
RESID 92 (N): HA 4.767 4.767 4.570 0.197
RESID 92 (N): C 174.283 174.283 175.066 -0.783
RESID 92 (N): CA 53.407 53.407 53.653 -0.246
RESID 92 (N): CB 39.276 39.276 38.464 0.812
RESID 92 (N): H 8.462 8.462 8.660 -0.198
N HA C CA CB H
RESID 3 (E): 0.981 -0.008 1.085 1.537 -0.271 0.175
RESID 4 (L): 1.051 -0.105 0.103 0.499 0.333 1.344
RESID 5 (E): 0.025 -0.728 0.090 0.308 -0.319 0.058
RESID 6 (T): 2.088 -0.375 0.918 2.762 0.174 0.686
RESID 7 (A): 1.896 0.188 0.552 0.597 -0.240 0.626
RESID 8 (M): -0.241 0.365 1.226 0.479 -2.430 0.477
RESID 9 (E): -0.131 0.084 0.171 1.346 -0.190 0.699
RESID 10 (T): 2.356 -0.026 -0.292 0.726 -1.060 0.551
RESID 11 (L): -1.684 -0.257 2.730 1.970 -0.136 0.849
RESID 12 (I): 1.345 -0.205 -1.513 2.450 1.452 -0.174
RESID 13 (N): 1.898 -0.073 0.934 0.435 0.043 0.758
RESID 14 (V): 1.013 0.070 -0.513 0.326 0.078 0.993
RESID 15 (F): -0.528 -0.335 0.325 -0.273 0.285 -1.512
RESID 16 (H): 0.394 0.720 0.424 -3.037 0.398 1.008
RESID 17 (A): 0.009 -0.174 -0.061 -0.083 -0.374 0.494
RESID 18 (H): -1.785 -0.260 ----- -0.546 1.993 -0.322
RESID 19 (S): 4.260 0.010 0.018 -0.305 -0.571 1.035
RESID 20 (G): -3.562 ----- 0.263 -0.543 ----- 0.209
RESID 21 (K): -1.582 -0.245 0.899 2.075 0.187 0.064
RESID 22 (E): -4.019 0.305 -1.399 -1.916 2.365 -0.741
RESID 23 (G): -2.385 ----- 1.279 1.808 ----- -0.116
RESID 24 (D): 2.657 -0.105 0.569 -0.518 1.289 -0.160
RESID 25 (K): 1.497 0.043 -1.359 -0.703 -0.302 -0.106
RESID 26 (Y): 0.793 0.716 -0.460 -2.420 -0.101 0.834
RESID 27 (K): 1.975 0.629 -0.579 -0.448 0.570 -0.312
RESID 28 (L): -1.045 0.010 0.601 -0.009 0.175 0.055
RESID 29 (S): 0.065 0.351 0.724 -0.778 0.370 0.204
RESID 30 (K): 4.283 -0.420 -0.075 2.803 -0.706 0.684
RESID 31 (K): 0.510 0.111 0.079 0.172 0.558 0.512
RESID 32 (Q): 1.696 -0.139 1.356 -0.298 0.371 0.214
RESID 33 (L): 1.194 0.106 -1.633 -0.917 -0.354 1.470
RESID 34 (K): 3.098 -0.296 -1.795 1.342 0.053 0.593
RESID 35 (E): -2.314 -0.034 0.141 0.188 -0.683 -0.165
RESID 36 (L): 3.305 -0.454 0.084 1.282 1.381 -0.426
RESID 37 (L): -0.233 -0.056 -0.865 -0.343 0.297 -0.117
RESID 38 (Q): -4.478 -0.286 -0.791 0.184 0.423 0.115
RESID 39 (T): -4.610 0.273 0.755 -0.965 0.955 -0.091
RESID 40 (E): -0.820 0.397 -0.939 -1.232 -0.177 0.468
RESID 41 (L): -0.083 0.676 -0.107 -2.385 -0.661 -0.767
RESID 42 (S): 0.518 -0.260 1.693 2.415 0.457 -1.570
RESID 43 (G): 8.688 ----- 3.604 1.725 ----- 0.995
RESID 44 (F): 3.350 0.220 0.026 -2.190 -2.198 0.195
RESID 45 (L): -0.657 0.017 1.757 -0.115 0.495 0.573
RESID 46 (D): -0.748 0.219 0.099 0.011 1.273 -0.744
RESID 47 (A): 2.668 0.017 0.446 -1.462 -1.087 0.257
RESID 48 (Q): -4.812 -0.252 -0.348 1.429 1.988 -1.139
RESID 49 (K): -2.998 0.031 -0.713 -1.794 -1.663 -0.773
RESID 50 (D): 0.333 -0.149 -0.590 -1.640 -2.410 -0.308
RESID 51 (V): -2.077 -0.201 2.050 0.661 -1.262 -0.946
RESID 52 (D): -0.554 -0.083 0.586 0.005 1.691 -0.470
RESID 53 (A): -1.487 -0.015 1.122 -0.067 0.548 -0.709
RESID 54 (V): 1.620 -0.285 0.194 0.466 0.223 -0.591
RESID 55 (D): -0.901 -0.051 0.396 0.150 0.582 0.367
RESID 56 (K): -2.186 -0.070 0.607 0.509 0.430 0.193
RESID 57 (V): -0.385 0.033 0.365 0.369 0.485 -0.032
RESID 58 (M): -2.670 0.080 1.138 -1.265 -0.833 0.224
RESID 59 (K): -1.879 -0.075 0.567 -0.308 0.327 0.175
RESID 60 (E): 1.046 -0.005 0.084 0.279 -0.802 -0.342
RESID 61 (L): -0.193 -0.143 0.268 0.067 -0.908 0.282
RESID 62 (D): -1.843 0.075 -0.368 -0.681 1.625 -0.019
RESID 63 (E): 0.374 0.003 0.336 -0.476 -0.097 0.060
RESID 64 (N): 3.921 0.280 1.168 -0.207 0.069 0.385
RESID 65 (G): -1.864 ----- 0.059 1.622 ----- -0.957
RESID 66 (D): -4.959 0.077 2.170 -0.214 -0.519 0.470
RESID 67 (G): -0.914 ----- 0.620 0.223 ----- 0.267
RESID 68 (E): -1.231 -0.056 1.032 0.070 -0.266 0.048
RESID 69 (V): 1.720 -0.149 -0.290 0.086 -0.082 0.088
RESID 70 (D): 0.001 0.541 -0.470 -1.268 0.453 0.087
RESID 71 (F): -0.783 -0.549 -0.600 -0.695 0.958 0.596
RESID 72 (Q): -0.706 -0.361 -0.836 1.574 0.478 -0.399
RESID 73 (E): 1.682 -0.071 1.429 0.804 0.547 -0.281
RESID 74 (Y): 3.346 -0.052 -1.390 0.171 -3.066 0.728
RESID 75 (V): 2.299 -0.133 -0.138 0.946 -0.155 -0.303
RESID 76 (V): 0.677 -0.208 1.234 1.372 0.124 0.015
RESID 77 (L): 1.194 0.216 0.848 0.798 0.022 0.308
RESID 78 (V): 1.422 -0.076 3.205 1.474 0.394 0.674
RESID 79 (A): 5.087 -0.019 -0.012 2.359 -0.063 1.630
RESID 80 (A): -1.499 0.032 2.414 0.496 -0.384 1.127
RESID 81 (L): 2.971 0.039 0.249 0.368 0.585 0.568
RESID 82 (T): 1.420 0.329 0.362 2.565 -0.536 1.064
RESID 83 (V): 0.772 -0.358 -0.139 -0.233 0.111 0.191
RESID 84 (A): -2.454 0.585 -0.502 -0.683 2.139 -0.315
RESID 85 (C): -1.950 0.126 -1.241 0.995 3.449 -0.069
RESID 86 (N): -1.215 -0.272 ----- 0.112 3.325 0.679
RESID 87 (N): ----- -0.616 1.254 3.973 -0.523 -----
RESID 88 (F): 1.073 -0.301 0.209 0.387 0.287 -0.010
RESID 89 (F): -2.430 -0.840 -0.558 1.861 -0.020 -0.803
RESID 90 (W): -3.529 -0.256 -1.640 0.267 3.123 -1.015
RESID 91 (E): 0.287 0.447 -1.482 -2.467 1.236 -0.481
RESID 92 (N): 3.690 0.197 -0.783 -0.246 0.812 -0.198
DATA CS_STAT_INFO N RMS: 2.372 ppm Count: 90 Average Difference: -0.150 +/- 2.381 ppm
DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 96 Average Difference: 0.002 +/- 0.296 ppm
DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 89 Average Difference: -0.256 +/- 1.052 ppm
DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 91 Average Difference: -0.221 +/- 1.286 ppm
DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 86 Average Difference: -0.193 +/- 1.124 ppm
DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 90 Average Difference: -0.125 +/- 0.644 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 116.504 2.194
RESID 2 (S): HA 4.691 4.691 4.418 0.273
RESID 2 (S): C 175.496 175.496 175.520 -0.024
RESID 2 (S): CA 57.481 57.481 57.611 -0.130
RESID 2 (S): CB 65.371 65.371 64.434 0.937
RESID 2 (S): H 9.211 9.211 7.957 1.254
RESID 3 (E): N 122.860 122.860 122.512 0.348
RESID 3 (E): HA 4.115 4.115 4.124 -0.009
RESID 3 (E): C 179.171 179.171 178.911 0.260
RESID 3 (E): CA 60.757 60.757 58.965 1.792
RESID 3 (E): CB 29.039 29.039 29.587 -0.548
RESID 3 (E): H 9.205 9.205 8.949 0.256
RESID 4 (L): N 120.718 120.718 119.523 1.195
RESID 4 (L): HA 4.036 4.036 4.038 -0.002
RESID 4 (L): C 178.360 178.360 178.045 0.315
RESID 4 (L): CA 57.911 57.911 57.579 0.332
RESID 4 (L): CB 42.362 42.362 41.787 0.575
RESID 4 (L): H 8.854 8.854 8.107 0.747
RESID 5 (E): N 118.542 118.542 117.442 1.100
RESID 5 (E): HA 3.255 3.255 4.030 -0.775
RESID 5 (E): C 179.204 179.204 178.979 0.225
RESID 5 (E): CA 59.817 59.817 59.337 0.481
RESID 5 (E): CB 29.203 29.203 29.218 -0.015
RESID 5 (E): H 7.791 7.791 7.592 0.199
RESID 6 (T): N 115.783 115.783 113.838 1.945
RESID 6 (T): HA 4.017 4.017 4.416 -0.399
RESID 6 (T): C 176.807 176.807 176.100 0.707
RESID 6 (T): CA 66.668 66.668 64.028 2.640
RESID 6 (T): CB 68.763 68.763 68.621 0.142
RESID 6 (T): H 8.371 8.371 7.483 0.888
RESID 7 (A): N 125.707 125.707 124.888 0.819
RESID 7 (A): HA 4.272 4.272 4.058 0.214
RESID 7 (A): C 179.856 179.856 179.528 0.328
RESID 7 (A): CA 55.702 55.702 55.158 0.543
RESID 7 (A): CB 18.230 18.230 18.349 -0.119
RESID 7 (A): H 8.267 8.267 8.033 0.234
RESID 8 (M): N 115.222 115.222 115.042 0.180
RESID 8 (M): HA 4.858 4.858 4.489 0.369
RESID 8 (M): C 179.635 179.635 178.359 1.276
RESID 8 (M): CA 56.669 56.669 56.302 0.367
RESID 8 (M): CB 29.136 29.136 31.617 -2.481
RESID 8 (M): H 8.106 8.106 7.742 0.364
RESID 9 (E): N 120.456 120.456 120.716 -0.260
RESID 9 (E): HA 4.115 4.115 4.078 0.037
RESID 9 (E): C 179.531 179.531 179.176 0.355
RESID 9 (E): CA 60.631 60.631 59.401 1.230
RESID 9 (E): CB 28.977 28.977 29.334 -0.357
RESID 9 (E): H 8.658 8.658 8.115 0.543
RESID 10 (T): N 118.547 118.547 115.034 3.513
RESID 10 (T): HA 4.116 4.116 4.423 -0.307
RESID 10 (T): C 175.942 175.942 176.176 -0.234
RESID 10 (T): CA 67.521 67.521 65.532 1.989
RESID 10 (T): CB 67.933 67.933 68.805 -0.872
RESID 10 (T): H 8.417 8.417 7.952 0.465
RESID 11 (L): N 121.715 121.715 122.554 -0.839
RESID 11 (L): HA 4.067 4.067 4.327 -0.260
RESID 11 (L): C 181.784 181.784 179.191 2.593
RESID 11 (L): CA 60.443 60.443 58.189 2.254
RESID 11 (L): CB 41.993 41.993 42.202 -0.209
RESID 11 (L): H 8.324 8.324 7.358 0.966
RESID 12 (I): N 121.081 121.081 119.409 1.672
RESID 12 (I): HA 3.564 3.564 3.655 -0.091
RESID 12 (I): C 176.221 176.221 176.927 -0.706
RESID 12 (I): CA 66.178 66.178 64.505 1.673
RESID 12 (I): CB 38.395 38.395 37.627 0.768
RESID 12 (I): H 8.419 8.419 8.030 0.389
RESID 13 (N): N 120.254 120.254 118.153 2.101
RESID 13 (N): HA 4.370 4.370 4.490 -0.120
RESID 13 (N): C 179.124 179.124 177.337 1.787
RESID 13 (N): CA 56.615 56.615 55.835 0.780
RESID 13 (N): CB 38.155 38.155 38.494 -0.339
RESID 13 (N): H 8.593 8.593 7.913 0.680
RESID 14 (V): N 121.599 121.599 118.232 3.367
RESID 14 (V): HA 3.856 3.856 3.745 0.111
RESID 14 (V): C 177.155 177.155 176.858 0.297
RESID 14 (V): CA 66.705 66.705 63.946 2.759
RESID 14 (V): CB 31.884 31.884 31.360 0.523
RESID 14 (V): H 8.838 8.838 7.341 1.497
RESID 15 (F): N 120.139 120.139 122.988 -2.849
RESID 15 (F): HA 3.599 3.599 3.947 -0.348
RESID 15 (F): C 177.601 177.601 176.529 1.072
RESID 15 (F): CA 62.399 62.399 62.128 0.271
RESID 15 (F): CB 39.632 39.632 39.239 0.393
RESID 15 (F): H 7.456 7.456 7.494 -0.038
RESID 16 (H): N 118.175 118.175 118.064 0.111
RESID 16 (H): HA 5.143 5.143 4.333 0.810
RESID 16 (H): C 177.972 177.972 177.122 0.850
RESID 16 (H): CA 55.795 55.795 57.824 -2.029
RESID 16 (H): CB 30.327 30.327 28.319 2.008
RESID 16 (H): H 9.137 9.137 8.517 0.620
RESID 17 (A): N 121.734 121.734 121.983 -0.249
RESID 17 (A): HA 3.820 3.820 4.070 -0.250
RESID 17 (A): C 178.713 178.713 178.883 -0.170
RESID 17 (A): CA 54.617 54.617 54.468 0.149
RESID 17 (A): CB 17.700 17.700 17.947 -0.247
RESID 17 (A): H 8.133 8.133 7.049 1.084
RESID 18 (H): N 113.408 113.408 116.758 -3.350
RESID 18 (H): HA 4.320 4.320 4.530 -0.210
RESID 18 (H): CA 57.837 57.837 57.826 0.011
RESID 18 (H): CB 32.648 32.648 30.299 2.349
RESID 18 (H): H 7.286 7.286 7.563 -0.277
RESID 19 (S): N 120.877 120.877 116.108 4.769
RESID 19 (S): HA 4.124 4.124 4.202 -0.078
RESID 19 (S): C 176.676 176.676 176.088 0.588
RESID 19 (S): CA 60.979 60.979 60.598 0.381
RESID 19 (S): CB 61.813 61.813 62.529 -0.716
RESID 19 (S): H 9.322 9.322 7.990 1.332
RESID 20 (G): N 107.206 107.206 108.418 -1.212
RESID 20 (G): C 174.913 174.913 173.683 1.230
RESID 20 (G): CA 45.281 45.281 44.541 0.740
RESID 20 (G): H 8.233 8.233 7.750 0.483
RESID 21 (K): N 118.717 118.717 121.047 -2.330
RESID 21 (K): HA 4.041 4.041 4.476 -0.435
RESID 21 (K): C 176.623 176.623 175.607 1.016
RESID 21 (K): CA 58.185 58.185 55.850 2.335
RESID 21 (K): CB 33.157 33.157 34.320 -1.163
RESID 21 (K): H 7.333 7.333 7.413 -0.080
RESID 22 (E): N 116.257 116.257 123.042 -6.785
RESID 22 (E): HA 4.441 4.441 4.029 0.412
RESID 22 (E): C 175.554 175.554 175.436 0.118
RESID 22 (E): CA 55.488 55.488 57.550 -2.062
RESID 22 (E): CB 31.892 31.892 29.148 2.744
RESID 22 (E): H 7.603 7.603 8.891 -1.288
RESID 23 (G): N 108.614 108.614 110.455 -1.841
RESID 23 (G): C 173.976 173.976 172.972 1.004
RESID 23 (G): CA 46.024 46.024 44.147 1.877
RESID 23 (G): H 8.261 8.261 7.973 0.288
RESID 24 (D): N 124.252 124.252 121.104 3.148
RESID 24 (D): HA 4.559 4.559 4.687 -0.128
RESID 24 (D): C 177.376 177.376 176.363 1.013
RESID 24 (D): CA 53.824 53.824 54.575 -0.751
RESID 24 (D): CB 42.692 42.692 41.349 1.343
RESID 24 (D): H 8.313 8.313 8.443 -0.130
RESID 25 (K): N 125.006 125.006 115.658 9.348
RESID 25 (K): HA 4.137 4.137 4.206 -0.069
RESID 25 (K): C 175.980 175.980 176.558 -0.578
RESID 25 (K): CA 57.436 57.436 56.580 0.856
RESID 25 (K): CB 32.345 32.345 32.697 -0.352
RESID 25 (K): H 8.327 8.327 8.100 0.227
RESID 26 (Y): N 117.300 117.300 120.173 -2.873
RESID 26 (Y): HA 5.086 5.086 4.412 0.674
RESID 26 (Y): C 175.592 175.592 176.242 -0.650
RESID 26 (Y): CA 57.552 57.552 59.584 -2.032
RESID 26 (Y): CB 38.052 38.052 38.590 -0.538
RESID 26 (Y): H 8.490 8.490 8.143 0.347
RESID 27 (K): N 117.820 117.820 115.441 2.379
RESID 27 (K): HA 5.503 5.503 4.815 0.688
RESID 27 (K): C 174.259 174.259 174.731 -0.472
RESID 27 (K): CA 54.094 54.094 55.057 -0.963
RESID 27 (K): CB 37.626 37.626 36.587 1.039
RESID 27 (K): H 7.793 7.793 7.383 0.410
RESID 28 (L): N 120.282 120.282 122.035 -1.753
RESID 28 (L): HA 4.748 4.748 4.738 0.010
RESID 28 (L): C 176.038 176.038 175.299 0.739
RESID 28 (L): CA 53.042 53.042 53.191 -0.149
RESID 28 (L): CB 46.382 46.382 46.030 0.352
RESID 28 (L): H 8.692 8.692 8.639 0.053
RESID 29 (S): N 119.669 119.669 119.020 0.649
RESID 29 (S): HA 5.121 5.121 4.776 0.345
RESID 29 (S): C 175.936 175.936 175.300 0.636
RESID 29 (S): CA 57.760 57.760 58.407 -0.647
RESID 29 (S): CB 64.689 64.689 64.330 0.359
RESID 29 (S): H 8.797 8.797 8.593 0.204
RESID 30 (K): N 124.194 124.194 121.202 2.992
RESID 30 (K): HA 3.861 3.861 4.257 -0.396
RESID 30 (K): C 178.523 178.523 178.731 -0.208
RESID 30 (K): CA 61.591 61.591 59.040 2.551
RESID 30 (K): CB 32.004 32.004 32.657 -0.653
RESID 30 (K): H 8.842 8.842 8.355 0.487
RESID 31 (K): N 119.922 119.922 120.058 -0.136
RESID 31 (K): HA 4.157 4.157 3.934 0.223
RESID 31 (K): C 179.293 179.293 179.259 0.034
RESID 31 (K): CA 59.426 59.426 59.681 -0.255
RESID 31 (K): CB 32.586 32.586 32.036 0.550
RESID 31 (K): H 8.786 8.786 8.278 0.508
RESID 32 (Q): N 119.859 119.859 117.452 2.407
RESID 32 (Q): HA 4.117 4.117 4.219 -0.102
RESID 32 (Q): C 179.272 179.272 178.302 0.970
RESID 32 (Q): CA 58.178 58.178 58.233 -0.055
RESID 32 (Q): CB 28.820 28.820 28.568 0.252
RESID 32 (Q): H 7.769 7.769 7.535 0.234
RESID 33 (L): N 122.146 122.146 119.662 2.484
RESID 33 (L): HA 4.045 4.045 3.983 0.062
RESID 33 (L): C 177.408 177.408 178.173 -0.765
RESID 33 (L): CA 57.335 57.335 57.503 -0.168
RESID 33 (L): CB 40.547 40.547 41.895 -1.348
RESID 33 (L): H 8.918 8.918 7.793 1.125
RESID 34 (K): N 120.726 120.726 117.899 2.827
RESID 34 (K): HA 3.626 3.626 3.991 -0.365
RESID 34 (K): C 177.675 177.675 178.355 -0.680
RESID 34 (K): CA 60.985 60.985 59.219 1.766
RESID 34 (K): CB 32.000 32.000 32.255 -0.255
RESID 34 (K): H 8.423 8.423 7.629 0.794
RESID 35 (E): N 116.999 116.999 119.298 -2.299
RESID 35 (E): HA 4.070 4.070 4.084 -0.014
RESID 35 (E): C 179.003 179.003 178.900 0.103
RESID 35 (E): CA 59.502 59.502 59.191 0.311
RESID 35 (E): CB 29.395 29.395 29.838 -0.443
RESID 35 (E): H 7.186 7.186 7.463 -0.277
RESID 36 (L): N 122.908 122.908 118.110 4.798
RESID 36 (L): HA 3.713 3.713 4.343 -0.630
RESID 36 (L): C 178.810 178.810 178.393 0.417
RESID 36 (L): CA 59.433 59.433 57.633 1.800
RESID 36 (L): CB 42.303 42.303 41.173 1.130
RESID 36 (L): H 8.141 8.141 8.033 0.108
RESID 37 (L): N 119.746 119.746 121.115 -1.369
RESID 37 (L): HA 3.689 3.689 3.838 -0.149
RESID 37 (L): C 178.128 178.128 179.202 -1.074
RESID 37 (L): CA 58.416 58.416 58.667 -0.251
RESID 37 (L): CB 41.523 41.523 41.483 0.041
RESID 37 (L): H 8.772 8.772 7.902 0.870
RESID 38 (Q): N 113.312 113.312 115.385 -2.073
RESID 38 (Q): HA 3.767 3.767 4.323 -0.556
RESID 38 (Q): C 177.536 177.536 177.843 -0.307
RESID 38 (Q): CA 58.786 58.786 58.288 0.498
RESID 38 (Q): CB 29.014 29.014 28.840 0.174
RESID 38 (Q): H 8.082 8.082 7.806 0.276
RESID 39 (T): N 109.779 109.779 113.611 -3.832
RESID 39 (T): HA 4.312 4.312 4.178 0.134
RESID 39 (T): C 176.802 176.802 175.826 0.976
RESID 39 (T): CA 64.576 64.576 64.950 -0.374
RESID 39 (T): CB 69.847 69.847 69.019 0.828
RESID 39 (T): H 7.683 7.683 7.585 0.098
RESID 40 (E): N 118.440 118.440 119.437 -0.997
RESID 40 (E): HA 4.716 4.716 4.400 0.316
RESID 40 (E): C 177.106 177.106 177.368 -0.262
RESID 40 (E): CA 56.922 56.922 57.265 -0.343
RESID 40 (E): CB 30.262 30.262 30.890 -0.628
RESID 40 (E): H 8.971 8.971 8.497 0.474
RESID 41 (L): N 119.219 119.219 121.995 -2.776
RESID 41 (L): HA 5.128 5.128 4.694 0.434
RESID 41 (L): C 177.669 177.669 176.064 1.605
RESID 41 (L): CA 53.300 53.300 54.399 -1.099
RESID 41 (L): CB 42.208 42.208 41.597 0.611
RESID 41 (L): H 7.733 7.733 8.499 -0.766
RESID 42 (S): N 112.897 112.897 119.088 -6.191
RESID 42 (S): HA 3.880 3.880 4.582 -0.702
RESID 42 (S): C 176.429 176.429 175.794 0.635
RESID 42 (S): CA 61.867 61.867 58.867 3.000
RESID 42 (S): CB 62.864 62.864 63.796 -0.932
RESID 42 (S): H 6.915 6.915 8.457 -1.542
RESID 43 (G): N 114.357 114.357 109.999 4.358
RESID 43 (G): C 178.051 178.051 175.347 2.704
RESID 43 (G): CA 46.844 46.844 45.916 0.928
RESID 43 (G): H 9.244 9.244 8.647 0.597
RESID 44 (F): N 124.297 124.297 117.261 7.036
RESID 44 (F): HA 4.593 4.593 4.377 0.216
RESID 44 (F): C 178.168 178.168 176.190 1.978
RESID 44 (F): CA 57.510 57.510 58.664 -1.154
RESID 44 (F): CB 36.143 36.143 39.074 -2.931
RESID 44 (F): H 8.273 8.273 8.003 0.270
RESID 45 (L): N 116.097 116.097 116.538 -0.441
RESID 45 (L): HA 4.176 4.176 4.189 -0.013
RESID 45 (L): C 179.069 179.069 178.631 0.438
RESID 45 (L): CA 57.580 57.580 56.139 1.442
RESID 45 (L): CB 41.377 41.377 41.850 -0.473
RESID 45 (L): H 8.559 8.559 7.618 0.941
RESID 46 (D): N 119.849 119.849 121.739 -1.890
RESID 46 (D): HA 4.713 4.713 4.407 0.306
RESID 46 (D): C 176.152 176.152 176.346 -0.194
RESID 46 (D): CA 55.845 55.845 56.270 -0.425
RESID 46 (D): CB 41.640 41.640 40.944 0.695
RESID 46 (D): H 7.707 7.707 7.877 -0.170
RESID 47 (A): N 124.027 124.027 121.667 2.360
RESID 47 (A): HA 4.608 4.608 4.630 -0.022
RESID 47 (A): C 176.271 176.271 176.396 -0.125
RESID 47 (A): CA 50.721 50.721 51.040 -0.319
RESID 47 (A): CB 18.985 18.985 19.083 -0.098
RESID 47 (A): H 7.710 7.710 7.677 0.033
RESID 48 (Q): N 117.138 117.138 118.528 -1.390
RESID 48 (Q): HA 4.115 4.115 4.207 -0.092
RESID 48 (Q): C 175.907 175.907 175.706 0.201
RESID 48 (Q): CA 57.074 57.074 56.289 0.784
RESID 48 (Q): CB 30.504 30.504 28.952 1.552
RESID 48 (Q): H 7.562 7.562 7.425 0.137
RESID 49 (K): N 121.265 121.265 125.133 -3.868
RESID 49 (K): HA 4.149 4.149 4.256 -0.107
RESID 49 (K): C 176.157 176.157 176.846 -0.689
RESID 49 (K): CA 56.337 56.337 56.796 -0.459
RESID 49 (K): CB 31.231 31.231 33.088 -1.857
RESID 49 (K): H 7.974 7.974 8.603 -0.629
RESID 50 (D): N 119.019 119.019 120.173 -1.154
RESID 50 (D): HA 4.682 4.682 4.728 -0.046
RESID 50 (D): C 175.466 175.466 176.407 -0.941
RESID 50 (D): CA 51.810 51.810 54.098 -2.288
RESID 50 (D): CB 39.955 39.955 41.580 -1.625
RESID 50 (D): H 7.523 7.523 7.734 -0.211
RESID 51 (V): N 121.906 121.906 122.553 -0.647
RESID 51 (V): HA 3.861 3.861 4.177 -0.316
RESID 51 (V): C 178.158 178.158 176.463 1.695
RESID 51 (V): CA 64.804 64.804 64.388 0.416
RESID 51 (V): CB 31.831 31.831 32.894 -1.063
RESID 51 (V): H 7.618 7.618 8.380 -0.762
RESID 52 (D): N 119.692 119.692 120.581 -0.889
RESID 52 (D): HA 4.359 4.359 4.464 -0.105
RESID 52 (D): C 178.427 178.427 177.937 0.490
RESID 52 (D): CA 57.359 57.359 57.194 0.166
RESID 52 (D): CB 40.921 40.921 39.866 1.055
RESID 52 (D): H 8.081 8.081 8.698 -0.617
RESID 53 (A): N 122.046 122.046 122.590 -0.544
RESID 53 (A): HA 4.020 4.020 4.148 -0.128
RESID 53 (A): C 180.602 180.602 179.258 1.344
RESID 53 (A): CA 54.730 54.730 54.902 -0.172
RESID 53 (A): CB 18.867 18.867 18.336 0.531
RESID 53 (A): H 7.538 7.538 8.261 -0.723
RESID 54 (V): N 117.817 117.817 116.733 1.084
RESID 54 (V): HA 3.350 3.350 3.731 -0.381
RESID 54 (V): C 177.718 177.718 177.836 -0.118
RESID 54 (V): CA 66.667 66.667 65.915 0.752
RESID 54 (V): CB 31.715 31.715 31.129 0.586
RESID 54 (V): H 7.286 7.286 7.757 -0.471
RESID 55 (D): N 119.601 119.601 119.621 -0.020
RESID 55 (D): HA 4.287 4.287 4.517 -0.230
RESID 55 (D): C 178.508 178.508 178.043 0.465
RESID 55 (D): CA 57.618 57.618 55.965 1.653
RESID 55 (D): CB 41.227 41.227 40.868 0.359
RESID 55 (D): H 8.456 8.456 7.626 0.830
RESID 56 (K): N 117.890 117.890 120.957 -3.067
RESID 56 (K): HA 3.935 3.935 4.065 -0.130
RESID 56 (K): C 179.509 179.509 178.775 0.734
RESID 56 (K): CA 59.889 59.889 59.055 0.834
RESID 56 (K): CB 32.520 32.520 32.084 0.436
RESID 56 (K): H 7.921 7.921 7.580 0.341
RESID 57 (V): N 119.196 119.196 118.728 0.468
RESID 57 (V): HA 3.722 3.722 3.732 -0.010
RESID 57 (V): C 177.928 177.928 177.204 0.724
RESID 57 (V): CA 66.218 66.218 65.632 0.586
RESID 57 (V): CB 32.331 32.331 31.520 0.811
RESID 57 (V): H 7.292 7.292 7.495 -0.203
RESID 58 (M): N 115.902 115.902 116.308 -0.406
RESID 58 (M): HA 4.128 4.128 4.165 -0.037
RESID 58 (M): C 178.952 178.952 178.382 0.570
RESID 58 (M): CA 57.582 57.582 57.289 0.293
RESID 58 (M): CB 31.511 31.511 30.775 0.736
RESID 58 (M): H 8.313 8.313 7.734 0.579
RESID 59 (K): N 118.845 118.845 119.795 -0.950
RESID 59 (K): HA 4.072 4.072 3.977 0.095
RESID 59 (K): C 179.149 179.149 178.363 0.786
RESID 59 (K): CA 59.160 59.160 59.691 -0.531
RESID 59 (K): CB 32.545 32.545 31.987 0.558
RESID 59 (K): H 8.563 8.563 7.872 0.691
RESID 60 (E): N 119.868 119.868 119.421 0.447
RESID 60 (E): HA 4.032 4.032 4.073 -0.041
RESID 60 (E): C 179.083 179.083 178.945 0.138
RESID 60 (E): CA 59.766 59.766 59.180 0.586
RESID 60 (E): CB 28.757 28.757 28.994 -0.237
RESID 60 (E): H 7.467 7.467 7.529 -0.062
RESID 61 (L): N 116.866 116.866 119.014 -2.148
RESID 61 (L): HA 3.967 3.967 3.943 0.024
RESID 61 (L): C 177.870 177.870 178.393 -0.523
RESID 61 (L): CA 57.251 57.251 57.808 -0.557
RESID 61 (L): CB 40.770 40.770 41.811 -1.041
RESID 61 (L): H 7.597 7.597 7.416 0.181
RESID 62 (D): N 115.773 115.773 117.393 -1.620
RESID 62 (D): HA 4.487 4.487 4.369 0.118
RESID 62 (D): C 178.871 178.871 178.122 0.749
RESID 62 (D): CA 56.121 56.121 56.571 -0.450
RESID 62 (D): CB 41.826 41.826 40.871 0.955
RESID 62 (D): H 7.509 7.509 7.640 -0.131
RESID 63 (E): N 119.120 119.120 118.546 0.574
RESID 63 (E): HA 4.131 4.131 4.156 -0.025
RESID 63 (E): C 176.937 176.937 177.554 -0.617
RESID 63 (E): CA 58.053 58.053 58.027 0.026
RESID 63 (E): CB 30.119 30.119 29.937 0.182
RESID 63 (E): H 8.068 8.068 7.910 0.158
RESID 64 (N): N 117.779 117.779 116.260 1.519
RESID 64 (N): HA 5.122 5.122 4.744 0.378
RESID 64 (N): C 176.299 176.299 176.183 0.116
RESID 64 (N): CA 52.221 52.221 53.167 -0.946
RESID 64 (N): CB 38.943 38.943 40.022 -1.079
RESID 64 (N): H 7.719 7.719 7.895 -0.176
RESID 65 (G): N 106.860 106.860 106.122 0.738
RESID 65 (G): C 174.113 174.113 172.750 1.363
RESID 65 (G): CA 47.965 47.965 45.491 2.474
RESID 65 (G): H 7.705 7.705 8.409 -0.704
RESID 66 (D): N 115.761 115.761 117.906 -2.145
RESID 66 (D): HA 4.837 4.837 4.737 0.100
RESID 66 (D): C 177.865 177.865 174.932 2.933
RESID 66 (D): CA 54.199 54.199 53.141 1.058
RESID 66 (D): CB 40.784 40.784 41.409 -0.625
RESID 66 (D): H 8.266 8.266 7.898 0.368
RESID 67 (G): N 109.034 109.034 107.586 1.448
RESID 67 (G): C 172.364 172.364 172.501 -0.137
RESID 67 (G): CA 45.136 45.136 45.475 -0.339
RESID 67 (G): H 8.237 8.237 7.738 0.499
RESID 68 (E): N 117.964 117.964 117.880 0.084
RESID 68 (E): HA 5.169 5.169 5.151 0.018
RESID 68 (E): C 176.201 176.201 175.741 0.460
RESID 68 (E): CA 55.328 55.328 55.307 0.021
RESID 68 (E): CB 33.900 33.900 33.494 0.406
RESID 68 (E): H 8.415 8.415 8.297 0.118
RESID 69 (V): N 116.232 116.232 116.294 -0.062
RESID 69 (V): HA 4.901 4.901 4.941 -0.040
RESID 69 (V): C 174.378 174.378 174.562 -0.184
RESID 69 (V): CA 59.551 59.551 59.975 -0.424
RESID 69 (V): CB 35.098 35.098 35.639 -0.541
RESID 69 (V): H 9.134 9.134 8.775 0.359
RESID 70 (D): N 121.337 121.337 121.097 0.240
RESID 70 (D): HA 5.531 5.531 5.084 0.447
RESID 70 (D): C 176.081 176.081 176.795 -0.714
RESID 70 (D): CA 51.315 51.315 52.169 -0.854
RESID 70 (D): CB 42.873 42.873 43.766 -0.893
RESID 70 (D): H 8.233 8.233 8.164 0.069
RESID 71 (F): N 119.131 119.131 120.597 -1.466
RESID 71 (F): HA 3.449 3.449 3.571 -0.122
RESID 71 (F): C 176.693 176.693 176.978 -0.285
RESID 71 (F): CA 61.576 61.576 62.037 -0.461
RESID 71 (F): CB 40.468 40.468 39.266 1.202
RESID 71 (F): H 9.370 9.370 8.939 0.431
RESID 72 (Q): N 116.462 116.462 117.628 -1.166
RESID 72 (Q): HA 3.438 3.438 3.785 -0.347
RESID 72 (Q): C 177.396 177.396 177.969 -0.573
RESID 72 (Q): CA 60.767 60.767 59.187 1.581
RESID 72 (Q): CB 28.783 28.783 28.259 0.524
RESID 72 (Q): H 8.096 8.096 8.208 -0.112
RESID 73 (E): N 119.541 119.541 119.077 0.464
RESID 73 (E): HA 3.987 3.987 4.079 -0.092
RESID 73 (E): C 178.861 178.861 178.584 0.277
RESID 73 (E): CA 59.279 59.279 58.874 0.405
RESID 73 (E): CB 30.306 30.306 29.307 0.999
RESID 73 (E): H 8.139 8.139 8.456 -0.317
RESID 74 (Y): N 122.065 122.065 121.035 1.030
RESID 74 (Y): HA 4.322 4.322 4.183 0.139
RESID 74 (Y): C 175.562 175.562 177.263 -1.701
RESID 74 (Y): CA 60.327 60.327 61.237 -0.910
RESID 74 (Y): CB 36.867 36.867 38.707 -1.840
RESID 74 (Y): H 8.157 8.157 8.192 -0.035
RESID 75 (V): N 119.872 119.872 115.722 4.150
RESID 75 (V): HA 2.670 2.670 2.922 -0.252
RESID 75 (V): C 177.425 177.425 177.523 -0.098
RESID 75 (V): CA 67.001 67.001 65.574 1.427
RESID 75 (V): CB 30.701 30.701 30.790 -0.089
RESID 75 (V): H 7.915 7.915 7.571 0.344
RESID 76 (V): N 119.169 119.169 120.048 -0.879
RESID 76 (V): HA 3.350 3.350 3.499 -0.149
RESID 76 (V): C 178.933 178.933 178.015 0.918
RESID 76 (V): CA 66.800 66.800 66.134 0.666
RESID 76 (V): CB 31.600 31.600 31.494 0.106
RESID 76 (V): H 7.545 7.545 7.115 0.430
RESID 77 (L): N 121.356 121.356 118.987 2.369
RESID 77 (L): HA 4.179 4.179 3.962 0.217
RESID 77 (L): C 179.226 179.226 178.643 0.583
RESID 77 (L): CA 58.273 58.273 57.536 0.737
RESID 77 (L): CB 41.992 41.992 41.612 0.380
RESID 77 (L): H 7.789 7.789 7.244 0.545
RESID 78 (V): N 119.358 119.358 118.540 0.818
RESID 78 (V): HA 3.453 3.453 3.562 -0.109
RESID 78 (V): C 180.653 180.653 177.339 3.314
RESID 78 (V): CA 67.253 67.253 66.007 1.246
RESID 78 (V): CB 31.392 31.392 31.026 0.366
RESID 78 (V): H 8.350 8.350 7.434 0.916
RESID 79 (A): N 125.018 125.018 120.298 4.720
RESID 79 (A): HA 4.038 4.038 4.115 -0.077
RESID 79 (A): C 178.321 178.321 178.609 -0.288
RESID 79 (A): CA 56.081 56.081 53.622 2.459
RESID 79 (A): CB 18.289 18.289 18.495 -0.206
RESID 79 (A): H 9.009 9.009 7.432 1.577
RESID 80 (A): N 121.933 121.933 123.311 -1.378
RESID 80 (A): HA 4.003 4.003 4.011 -0.008
RESID 80 (A): C 181.548 181.548 179.205 2.343
RESID 80 (A): CA 55.419 55.419 55.127 0.291
RESID 80 (A): CB 17.669 17.669 18.082 -0.413
RESID 80 (A): H 8.311 8.311 7.425 0.886
RESID 81 (L): N 117.563 117.563 113.942 3.621
RESID 81 (L): HA 4.033 4.033 4.026 0.007
RESID 81 (L): C 178.536 178.536 178.408 0.128
RESID 81 (L): CA 57.663 57.663 57.071 0.592
RESID 81 (L): CB 41.953 41.953 41.205 0.748
RESID 81 (L): H 8.056 8.056 7.479 0.577
RESID 82 (T): N 117.473 117.473 116.697 0.776
RESID 82 (T): HA 3.669 3.669 3.359 0.310
RESID 82 (T): C 176.658 176.658 176.530 0.128
RESID 82 (T): CA 68.836 68.836 66.304 2.532
RESID 82 (T): CB 67.515 67.515 68.183 -0.668
RESID 82 (T): H 8.299 8.299 7.271 1.028
RESID 83 (V): N 121.111 121.111 120.894 0.217
RESID 83 (V): HA 3.126 3.126 3.836 -0.710
RESID 83 (V): C 176.323 176.323 176.721 -0.398
RESID 83 (V): CA 65.247 65.247 65.420 -0.173
RESID 83 (V): CB 31.022 31.022 31.171 -0.149
RESID 83 (V): H 7.953 7.953 7.928 0.025
RESID 84 (A): N 117.068 117.068 120.053 -2.985
RESID 84 (A): HA 4.573 4.573 3.999 0.574
RESID 84 (A): C 177.919 177.919 178.386 -0.467
RESID 84 (A): CA 54.020 54.020 54.858 -0.838
RESID 84 (A): CB 20.943 20.943 18.746 2.197
RESID 84 (A): H 7.105 7.105 7.509 -0.404
RESID 85 (C): N 112.195 112.195 115.840 -3.645
RESID 85 (C): HA 4.540 4.540 4.288 0.252
RESID 85 (C): C 173.282 173.282 175.026 -1.744
RESID 85 (C): CA 60.342 60.342 58.536 1.806
RESID 85 (C): CB 32.440 32.440 28.375 4.064
RESID 85 (C): H 7.371 7.371 7.435 -0.064
RESID 86 (N): N 118.815 118.815 121.084 -2.269
RESID 86 (N): HA 4.497 4.497 4.541 -0.044
RESID 86 (N): CA 54.737 54.737 55.137 -0.400
RESID 86 (N): CB 42.130 42.130 39.142 2.989
RESID 86 (N): H 8.347 8.347 7.759 0.588
RESID 87 (N): HA 4.325 4.325 4.317 0.008
RESID 87 (N): C 176.216 176.216 174.280 1.936
RESID 87 (N): CA 56.570 56.570 52.253 4.317
RESID 87 (N): CB 38.479 38.479 39.568 -1.089
RESID 88 (F): N 120.522 120.522 123.276 -2.754
RESID 88 (F): HA 4.097 4.097 4.427 -0.330
RESID 88 (F): C 176.803 176.803 175.369 1.434
RESID 88 (F): CA 61.023 61.023 60.327 0.696
RESID 88 (F): CB 39.682 39.682 40.341 -0.659
RESID 88 (F): H 8.642 8.642 7.666 0.976
RESID 89 (F): N 112.727 112.727 113.879 -1.152
RESID 89 (F): HA 3.803 3.803 4.631 -0.828
RESID 89 (F): C 173.691 173.691 175.572 -1.881
RESID 89 (F): CA 59.208 59.208 57.981 1.226
RESID 89 (F): CB 39.029 39.029 37.086 1.944
RESID 89 (F): H 7.408 7.408 8.237 -0.829
RESID 90 (W): N 118.731 118.731 119.939 -1.208
RESID 90 (W): HA 4.590 4.590 4.688 -0.098
RESID 90 (W): C 175.269 175.269 176.670 -1.401
RESID 90 (W): CA 56.840 56.840 58.625 -1.785
RESID 90 (W): CB 31.400 31.400 29.607 1.793
RESID 90 (W): H 7.359 7.359 7.532 -0.173
RESID 91 (E): N 121.302 121.302 119.289 2.013
RESID 91 (E): HA 4.342 4.342 4.355 -0.013
RESID 91 (E): C 176.081 176.081 175.843 0.238
RESID 91 (E): CA 56.857 56.857 56.705 0.152
RESID 91 (E): CB 30.548 30.548 30.096 0.452
RESID 91 (E): H 7.766 7.766 8.001 -0.235
RESID 92 (N): N 120.522 120.522 118.451 2.071
RESID 92 (N): HA 4.767 4.767 4.429 0.338
RESID 92 (N): C 174.283 174.283 175.171 -0.888
RESID 92 (N): CA 53.407 53.407 53.815 -0.408
RESID 92 (N): CB 39.276 39.276 37.356 1.920
RESID 92 (N): H 8.462 8.462 8.740 -0.278
N HA C CA CB H
RESID 3 (E): 0.348 -0.009 0.260 1.792 -0.548 0.256
RESID 4 (L): 1.195 -0.002 0.315 0.332 0.575 0.747
RESID 5 (E): 1.100 -0.775 0.225 0.481 -0.015 0.199
RESID 6 (T): 1.945 -0.399 0.707 2.640 0.142 0.888
RESID 7 (A): 0.819 0.214 0.328 0.543 -0.119 0.234
RESID 8 (M): 0.180 0.369 1.276 0.367 -2.481 0.364
RESID 9 (E): -0.260 0.037 0.355 1.230 -0.357 0.543
RESID 10 (T): 3.513 -0.307 -0.234 1.989 -0.872 0.465
RESID 11 (L): -0.839 -0.260 2.593 2.254 -0.209 0.966
RESID 12 (I): 1.672 -0.091 -0.706 1.673 0.768 0.389
RESID 13 (N): 2.101 -0.120 1.787 0.780 -0.339 0.680
RESID 14 (V): 3.367 0.111 0.297 2.759 0.523 1.497
RESID 15 (F): -2.849 -0.348 1.072 0.271 0.393 -0.038
RESID 16 (H): 0.111 0.810 0.850 -2.029 2.008 0.620
RESID 17 (A): -0.249 -0.250 -0.170 0.149 -0.247 1.084
RESID 18 (H): -3.350 -0.210 ----- 0.011 2.349 -0.277
RESID 19 (S): 4.769 -0.078 0.588 0.381 -0.716 1.332
RESID 20 (G): -1.212 ----- 1.230 0.740 ----- 0.483
RESID 21 (K): -2.330 -0.435 1.016 2.335 -1.163 -0.080
RESID 22 (E): -6.785 0.412 0.118 -2.062 2.744 -1.288
RESID 23 (G): -1.841 ----- 1.004 1.877 ----- 0.288
RESID 24 (D): 3.148 -0.128 1.013 -0.751 1.343 -0.130
RESID 25 (K): 9.348 -0.069 -0.578 0.856 -0.352 0.227
RESID 26 (Y): -2.873 0.674 -0.650 -2.032 -0.538 0.347
RESID 27 (K): 2.379 0.688 -0.472 -0.963 1.039 0.410
RESID 28 (L): -1.753 0.010 0.739 -0.149 0.352 0.053
RESID 29 (S): 0.649 0.345 0.636 -0.647 0.359 0.204
RESID 30 (K): 2.992 -0.396 -0.208 2.551 -0.653 0.487
RESID 31 (K): -0.136 0.223 0.034 -0.255 0.550 0.508
RESID 32 (Q): 2.407 -0.102 0.970 -0.055 0.252 0.234
RESID 33 (L): 2.484 0.062 -0.765 -0.168 -1.348 1.125
RESID 34 (K): 2.827 -0.365 -0.680 1.766 -0.255 0.794
RESID 35 (E): -2.299 -0.014 0.103 0.311 -0.443 -0.277
RESID 36 (L): 4.798 -0.630 0.417 1.800 1.130 0.108
RESID 37 (L): -1.369 -0.149 -1.074 -0.251 0.041 0.870
RESID 38 (Q): -2.073 -0.556 -0.307 0.498 0.174 0.276
RESID 39 (T): -3.832 0.134 0.976 -0.374 0.828 0.098
RESID 40 (E): -0.997 0.316 -0.262 -0.343 -0.628 0.474
RESID 41 (L): -2.776 0.434 1.605 -1.099 0.611 -0.766
RESID 42 (S): -6.191 -0.702 0.635 3.000 -0.932 -1.542
RESID 43 (G): 4.358 ----- 2.704 0.928 ----- 0.597
RESID 44 (F): 7.036 0.216 1.978 -1.154 -2.931 0.270
RESID 45 (L): -0.441 -0.013 0.438 1.442 -0.473 0.941
RESID 46 (D): -1.890 0.306 -0.194 -0.425 0.695 -0.170
RESID 47 (A): 2.360 -0.022 -0.125 -0.319 -0.098 0.033
RESID 48 (Q): -1.390 -0.092 0.201 0.784 1.552 0.137
RESID 49 (K): -3.868 -0.107 -0.689 -0.459 -1.857 -0.629
RESID 50 (D): -1.154 -0.046 -0.941 -2.288 -1.625 -0.211
RESID 51 (V): -0.647 -0.316 1.695 0.416 -1.063 -0.762
RESID 52 (D): -0.889 -0.105 0.490 0.166 1.055 -0.617
RESID 53 (A): -0.544 -0.128 1.344 -0.172 0.531 -0.723
RESID 54 (V): 1.084 -0.381 -0.118 0.752 0.586 -0.471
RESID 55 (D): -0.020 -0.230 0.465 1.653 0.359 0.830
RESID 56 (K): -3.067 -0.130 0.734 0.834 0.436 0.341
RESID 57 (V): 0.468 -0.010 0.724 0.586 0.811 -0.203
RESID 58 (M): -0.406 -0.037 0.570 0.293 0.736 0.579
RESID 59 (K): -0.950 0.095 0.786 -0.531 0.558 0.691
RESID 60 (E): 0.447 -0.041 0.138 0.586 -0.237 -0.062
RESID 61 (L): -2.148 0.024 -0.523 -0.557 -1.041 0.181
RESID 62 (D): -1.620 0.118 0.749 -0.450 0.955 -0.131
RESID 63 (E): 0.574 -0.025 -0.617 0.026 0.182 0.158
RESID 64 (N): 1.519 0.378 0.116 -0.946 -1.079 -0.176
RESID 65 (G): 0.738 ----- 1.363 2.474 ----- -0.704
RESID 66 (D): -2.145 0.100 2.933 1.058 -0.625 0.368
RESID 67 (G): 1.448 ----- -0.137 -0.339 ----- 0.499
RESID 68 (E): 0.084 0.018 0.460 0.021 0.406 0.118
RESID 69 (V): -0.062 -0.040 -0.184 -0.424 -0.541 0.359
RESID 70 (D): 0.240 0.447 -0.714 -0.854 -0.893 0.069
RESID 71 (F): -1.466 -0.122 -0.285 -0.461 1.202 0.431
RESID 72 (Q): -1.166 -0.347 -0.573 1.581 0.524 -0.112
RESID 73 (E): 0.464 -0.092 0.277 0.405 0.999 -0.317
RESID 74 (Y): 1.030 0.139 -1.701 -0.910 -1.840 -0.035
RESID 75 (V): 4.150 -0.252 -0.098 1.427 -0.089 0.344
RESID 76 (V): -0.879 -0.149 0.918 0.666 0.106 0.430
RESID 77 (L): 2.369 0.217 0.583 0.737 0.380 0.545
RESID 78 (V): 0.818 -0.109 3.314 1.246 0.366 0.916
RESID 79 (A): 4.720 -0.077 -0.288 2.459 -0.206 1.577
RESID 80 (A): -1.378 -0.008 2.343 0.291 -0.413 0.886
RESID 81 (L): 3.621 0.007 0.128 0.592 0.748 0.577
RESID 82 (T): 0.776 0.310 0.128 2.532 -0.668 1.028
RESID 83 (V): 0.217 -0.710 -0.398 -0.173 -0.149 0.025
RESID 84 (A): -2.985 0.574 -0.467 -0.838 2.197 -0.404
RESID 85 (C): -3.645 0.252 -1.744 1.806 4.064 -0.064
RESID 86 (N): -2.269 -0.044 ----- -0.400 2.989 0.588
RESID 87 (N): ----- 0.008 1.936 4.317 -1.089 -----
RESID 88 (F): -2.754 -0.330 1.434 0.696 -0.659 0.976
RESID 89 (F): -1.152 -0.828 -1.881 1.226 1.944 -0.829
RESID 90 (W): -1.208 -0.098 -1.401 -1.785 1.793 -0.173
RESID 91 (E): 2.013 -0.013 0.238 0.152 0.452 -0.235
RESID 92 (N): 2.071 0.338 -0.888 -0.408 1.920 -0.278
DATA CS_STAT_INFO N RMS: 2.629 ppm Count: 90 Average Difference: -0.142 +/- 2.640 ppm
DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 96 Average Difference: 0.021 +/- 0.306 ppm
DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 89 Average Difference: -0.340 +/- 1.002 ppm
DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 91 Average Difference: -0.443 +/- 1.240 ppm
DATA CS_STAT_INFO CB RMS: 1.165 ppm Count: 86 Average Difference: -0.185 +/- 1.157 ppm
DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 90 Average Difference: -0.237 +/- 0.579 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 114.651 4.047
RESID 2 (S): HA 4.691 4.691 4.743 -0.052
RESID 2 (S): C 175.496 175.496 174.511 0.985
RESID 2 (S): CA 57.481 57.481 56.899 0.582
RESID 2 (S): CB 65.371 65.371 65.674 -0.303
RESID 2 (S): H 9.211 9.211 8.174 1.037
RESID 3 (E): N 122.860 122.860 120.900 1.960
RESID 3 (E): HA 4.115 4.115 4.075 0.040
RESID 3 (E): C 179.171 179.171 178.344 0.827
RESID 3 (E): CA 60.757 60.757 59.594 1.163
RESID 3 (E): CB 29.039 29.039 29.314 -0.275
RESID 3 (E): H 9.205 9.205 8.859 0.346
RESID 4 (L): N 120.718 120.718 120.832 -0.114
RESID 4 (L): HA 4.036 4.036 4.186 -0.150
RESID 4 (L): C 178.360 178.360 178.558 -0.198
RESID 4 (L): CA 57.911 57.911 57.683 0.228
RESID 4 (L): CB 42.362 42.362 41.438 0.924
RESID 4 (L): H 8.854 8.854 7.898 0.956
RESID 5 (E): N 118.542 118.542 118.670 -0.128
RESID 5 (E): HA 3.255 3.255 3.952 -0.697
RESID 5 (E): C 179.204 179.204 179.189 0.015
RESID 5 (E): CA 59.817 59.817 59.543 0.274
RESID 5 (E): CB 29.203 29.203 29.611 -0.408
RESID 5 (E): H 7.791 7.791 8.045 -0.254
RESID 6 (T): N 115.783 115.783 114.018 1.765
RESID 6 (T): HA 4.017 4.017 4.258 -0.241
RESID 6 (T): C 176.807 176.807 175.977 0.830
RESID 6 (T): CA 66.668 66.668 64.743 1.925
RESID 6 (T): CB 68.763 68.763 68.772 -0.008
RESID 6 (T): H 8.371 8.371 8.310 0.061
RESID 7 (A): N 125.707 125.707 124.168 1.539
RESID 7 (A): HA 4.272 4.272 4.018 0.254
RESID 7 (A): C 179.856 179.856 179.648 0.208
RESID 7 (A): CA 55.702 55.702 55.421 0.281
RESID 7 (A): CB 18.230 18.230 18.209 0.021
RESID 7 (A): H 8.267 8.267 7.591 0.676
RESID 8 (M): N 115.222 115.222 116.336 -1.114
RESID 8 (M): HA 4.858 4.858 4.371 0.487
RESID 8 (M): C 179.635 179.635 178.769 0.866
RESID 8 (M): CA 56.669 56.669 56.636 0.033
RESID 8 (M): CB 29.136 29.136 31.383 -2.247
RESID 8 (M): H 8.106 8.106 7.783 0.323
RESID 9 (E): N 120.456 120.456 120.131 0.325
RESID 9 (E): HA 4.115 4.115 4.071 0.044
RESID 9 (E): C 179.531 179.531 179.314 0.217
RESID 9 (E): CA 60.631 60.631 59.241 1.390
RESID 9 (E): CB 28.977 28.977 29.317 -0.340
RESID 9 (E): H 8.658 8.658 7.756 0.902
RESID 10 (T): N 118.547 118.547 116.279 2.268
RESID 10 (T): HA 4.116 4.116 4.197 -0.081
RESID 10 (T): C 175.942 175.942 176.180 -0.238
RESID 10 (T): CA 67.521 67.521 66.087 1.434
RESID 10 (T): CB 67.933 67.933 68.683 -0.750
RESID 10 (T): H 8.417 8.417 8.083 0.334
RESID 11 (L): N 121.715 121.715 122.808 -1.093
RESID 11 (L): HA 4.067 4.067 4.250 -0.183
RESID 11 (L): C 181.784 181.784 178.807 2.977
RESID 11 (L): CA 60.443 60.443 58.428 2.015
RESID 11 (L): CB 41.993 41.993 42.250 -0.257
RESID 11 (L): H 8.324 8.324 7.495 0.829
RESID 12 (I): N 121.081 121.081 119.189 1.892
RESID 12 (I): HA 3.564 3.564 3.733 -0.169
RESID 12 (I): C 176.221 176.221 177.064 -0.843
RESID 12 (I): CA 66.178 66.178 64.624 1.554
RESID 12 (I): CB 38.395 38.395 37.615 0.779
RESID 12 (I): H 8.419 8.419 8.320 0.099
RESID 13 (N): N 120.254 120.254 118.312 1.942
RESID 13 (N): HA 4.370 4.370 4.477 -0.107
RESID 13 (N): C 179.124 179.124 176.842 2.282
RESID 13 (N): CA 56.615 56.615 55.776 0.839
RESID 13 (N): CB 38.155 38.155 38.202 -0.047
RESID 13 (N): H 8.593 8.593 7.873 0.720
RESID 14 (V): N 121.599 121.599 118.146 3.453
RESID 14 (V): HA 3.856 3.856 3.690 0.166
RESID 14 (V): C 177.155 177.155 177.081 0.074
RESID 14 (V): CA 66.705 66.705 64.794 1.911
RESID 14 (V): CB 31.884 31.884 31.971 -0.087
RESID 14 (V): H 8.838 8.838 7.519 1.319
RESID 15 (F): N 120.139 120.139 122.834 -2.695
RESID 15 (F): HA 3.599 3.599 3.887 -0.288
RESID 15 (F): C 177.601 177.601 176.422 1.179
RESID 15 (F): CA 62.399 62.399 62.086 0.313
RESID 15 (F): CB 39.632 39.632 39.231 0.401
RESID 15 (F): H 7.456 7.456 7.819 -0.363
RESID 16 (H): N 118.175 118.175 117.223 0.952
RESID 16 (H): HA 5.143 5.143 4.257 0.886
RESID 16 (H): C 177.972 177.972 177.169 0.803
RESID 16 (H): CA 55.795 55.795 57.396 -1.601
RESID 16 (H): CB 30.327 30.327 28.431 1.896
RESID 16 (H): H 9.137 9.137 8.248 0.889
RESID 17 (A): N 121.734 121.734 122.121 -0.387
RESID 17 (A): HA 3.820 3.820 4.013 -0.193
RESID 17 (A): C 178.713 178.713 178.466 0.247
RESID 17 (A): CA 54.617 54.617 54.268 0.349
RESID 17 (A): CB 17.700 17.700 17.925 -0.225
RESID 17 (A): H 8.133 8.133 7.146 0.987
RESID 18 (H): N 113.408 113.408 115.709 -2.301
RESID 18 (H): HA 4.320 4.320 4.630 -0.310
RESID 18 (H): CA 57.837 57.837 57.064 0.773
RESID 18 (H): CB 32.648 32.648 30.398 2.251
RESID 18 (H): H 7.286 7.286 7.472 -0.186
RESID 19 (S): N 120.877 120.877 115.950 4.927
RESID 19 (S): HA 4.124 4.124 4.051 0.073
RESID 19 (S): C 176.676 176.676 175.543 1.133
RESID 19 (S): CA 60.979 60.979 60.755 0.224
RESID 19 (S): CB 61.813 61.813 63.028 -1.215
RESID 19 (S): H 9.322 9.322 7.844 1.478
RESID 20 (G): N 107.206 107.206 107.056 0.150
RESID 20 (G): C 174.913 174.913 173.483 1.430
RESID 20 (G): CA 45.281 45.281 44.485 0.796
RESID 20 (G): H 8.233 8.233 7.563 0.670
RESID 21 (K): N 118.717 118.717 120.705 -1.988
RESID 21 (K): HA 4.041 4.041 4.443 -0.402
RESID 21 (K): C 176.623 176.623 176.417 0.206
RESID 21 (K): CA 58.185 58.185 56.164 2.021
RESID 21 (K): CB 33.157 33.157 33.224 -0.067
RESID 21 (K): H 7.333 7.333 7.548 -0.215
RESID 22 (E): N 116.257 116.257 118.988 -2.731
RESID 22 (E): HA 4.441 4.441 4.426 0.015
RESID 22 (E): C 175.554 175.554 177.467 -1.913
RESID 22 (E): CA 55.488 55.488 56.997 -1.509
RESID 22 (E): CB 31.892 31.892 31.103 0.789
RESID 22 (E): H 7.603 7.603 8.244 -0.641
RESID 23 (G): N 108.614 108.614 108.417 0.197
RESID 23 (G): C 173.976 173.976 174.022 -0.046
RESID 23 (G): CA 46.024 46.024 44.297 1.727
RESID 23 (G): H 8.261 8.261 7.504 0.757
RESID 24 (D): N 124.252 124.252 119.760 4.492
RESID 24 (D): HA 4.559 4.559 4.421 0.138
RESID 24 (D): C 177.376 177.376 176.877 0.499
RESID 24 (D): CA 53.824 53.824 56.566 -2.742
RESID 24 (D): CB 42.692 42.692 41.588 1.104
RESID 24 (D): H 8.313 8.313 8.184 0.129
RESID 25 (K): N 125.006 125.006 116.056 8.950
RESID 25 (K): HA 4.137 4.137 4.514 -0.377
RESID 25 (K): C 175.980 175.980 177.749 -1.769
RESID 25 (K): CA 57.436 57.436 56.919 0.517
RESID 25 (K): CB 32.345 32.345 34.307 -1.962
RESID 25 (K): H 8.327 8.327 8.233 0.094
RESID 26 (Y): N 117.300 117.300 117.653 -0.353
RESID 26 (Y): HA 5.086 5.086 4.589 0.497
RESID 26 (Y): C 175.592 175.592 175.507 0.085
RESID 26 (Y): CA 57.552 57.552 59.166 -1.614
RESID 26 (Y): CB 38.052 38.052 40.393 -2.341
RESID 26 (Y): H 8.490 8.490 7.984 0.506
RESID 27 (K): N 117.820 117.820 117.879 -0.059
RESID 27 (K): HA 5.503 5.503 4.872 0.631
RESID 27 (K): C 174.259 174.259 173.934 0.325
RESID 27 (K): CA 54.094 54.094 55.051 -0.957
RESID 27 (K): CB 37.626 37.626 37.019 0.607
RESID 27 (K): H 7.793 7.793 7.603 0.190
RESID 28 (L): N 120.282 120.282 120.986 -0.704
RESID 28 (L): HA 4.748 4.748 4.651 0.097
RESID 28 (L): C 176.038 176.038 175.314 0.724
RESID 28 (L): CA 53.042 53.042 53.109 -0.068
RESID 28 (L): CB 46.382 46.382 45.644 0.738
RESID 28 (L): H 8.692 8.692 8.390 0.302
RESID 29 (S): N 119.669 119.669 116.290 3.379
RESID 29 (S): HA 5.121 5.121 4.768 0.353
RESID 29 (S): C 175.936 175.936 175.494 0.442
RESID 29 (S): CA 57.760 57.760 57.532 0.227
RESID 29 (S): CB 64.689 64.689 65.019 -0.330
RESID 29 (S): H 8.797 8.797 8.555 0.242
RESID 30 (K): N 124.194 124.194 123.872 0.322
RESID 30 (K): HA 3.861 3.861 4.120 -0.259
RESID 30 (K): C 178.523 178.523 178.355 0.168
RESID 30 (K): CA 61.591 61.591 59.839 1.752
RESID 30 (K): CB 32.004 32.004 32.207 -0.203
RESID 30 (K): H 8.842 8.842 8.894 -0.052
RESID 31 (K): N 119.922 119.922 118.519 1.403
RESID 31 (K): HA 4.157 4.157 3.970 0.187
RESID 31 (K): C 179.293 179.293 179.042 0.251
RESID 31 (K): CA 59.426 59.426 59.328 0.098
RESID 31 (K): CB 32.586 32.586 32.029 0.557
RESID 31 (K): H 8.786 8.786 8.333 0.453
RESID 32 (Q): N 119.859 119.859 116.794 3.065
RESID 32 (Q): HA 4.117 4.117 4.199 -0.082
RESID 32 (Q): C 179.272 179.272 177.812 1.460
RESID 32 (Q): CA 58.178 58.178 57.673 0.505
RESID 32 (Q): CB 28.820 28.820 28.929 -0.109
RESID 32 (Q): H 7.769 7.769 7.604 0.165
RESID 33 (L): N 122.146 122.146 122.552 -0.406
RESID 33 (L): HA 4.045 4.045 4.023 0.022
RESID 33 (L): C 177.408 177.408 178.255 -0.847
RESID 33 (L): CA 57.335 57.335 58.384 -1.049
RESID 33 (L): CB 40.547 40.547 41.861 -1.314
RESID 33 (L): H 8.918 8.918 7.646 1.272
RESID 34 (K): N 120.726 120.726 117.374 3.352
RESID 34 (K): HA 3.626 3.626 4.075 -0.449
RESID 34 (K): C 177.675 177.675 178.721 -1.046
RESID 34 (K): CA 60.985 60.985 59.102 1.883
RESID 34 (K): CB 32.000 32.000 32.286 -0.286
RESID 34 (K): H 8.423 8.423 7.785 0.638
RESID 35 (E): N 116.999 116.999 119.952 -2.953
RESID 35 (E): HA 4.070 4.070 4.104 -0.034
RESID 35 (E): C 179.003 179.003 178.882 0.121
RESID 35 (E): CA 59.502 59.502 59.237 0.265
RESID 35 (E): CB 29.395 29.395 29.996 -0.601
RESID 35 (E): H 7.186 7.186 7.813 -0.627
RESID 36 (L): N 122.908 122.908 118.413 4.495
RESID 36 (L): HA 3.713 3.713 4.219 -0.506
RESID 36 (L): C 178.810 178.810 178.423 0.387
RESID 36 (L): CA 59.433 59.433 57.989 1.444
RESID 36 (L): CB 42.303 42.303 41.238 1.065
RESID 36 (L): H 8.141 8.141 8.700 -0.559
RESID 37 (L): N 119.746 119.746 120.917 -1.171
RESID 37 (L): HA 3.689 3.689 3.936 -0.247
RESID 37 (L): C 178.128 178.128 179.368 -1.240
RESID 37 (L): CA 58.416 58.416 58.467 -0.051
RESID 37 (L): CB 41.523 41.523 41.497 0.026
RESID 37 (L): H 8.772 8.772 7.823 0.949
RESID 38 (Q): N 113.312 113.312 117.302 -3.990
RESID 38 (Q): HA 3.767 3.767 4.094 -0.327
RESID 38 (Q): C 177.536 177.536 178.157 -0.621
RESID 38 (Q): CA 58.786 58.786 58.522 0.265
RESID 38 (Q): CB 29.014 29.014 28.732 0.282
RESID 38 (Q): H 8.082 8.082 7.919 0.163
RESID 39 (T): N 109.779 109.779 114.972 -5.193
RESID 39 (T): HA 4.312 4.312 4.076 0.236
RESID 39 (T): C 176.802 176.802 176.045 0.757
RESID 39 (T): CA 64.576 64.576 65.383 -0.807
RESID 39 (T): CB 69.847 69.847 68.923 0.924
RESID 39 (T): H 7.683 7.683 7.689 -0.006
RESID 40 (E): N 118.440 118.440 119.807 -1.367
RESID 40 (E): HA 4.716 4.716 4.200 0.516
RESID 40 (E): C 177.106 177.106 178.077 -0.971
RESID 40 (E): CA 56.922 56.922 58.658 -1.736
RESID 40 (E): CB 30.262 30.262 30.214 0.048
RESID 40 (E): H 8.971 8.971 8.374 0.597
RESID 41 (L): N 119.219 119.219 118.276 0.943
RESID 41 (L): HA 5.128 5.128 4.371 0.757
RESID 41 (L): C 177.669 177.669 177.478 0.191
RESID 41 (L): CA 53.300 53.300 55.889 -2.589
RESID 41 (L): CB 42.208 42.208 43.104 -0.896
RESID 41 (L): H 7.733 7.733 7.983 -0.250
RESID 42 (S): N 112.897 112.897 112.137 0.760
RESID 42 (S): HA 3.880 3.880 4.233 -0.353
RESID 42 (S): C 176.429 176.429 174.302 2.127
RESID 42 (S): CA 61.867 61.867 59.292 2.575
RESID 42 (S): CB 62.864 62.864 62.791 0.073
RESID 42 (S): H 6.915 6.915 8.352 -1.437
RESID 43 (G): N 114.357 114.357 106.721 7.636
RESID 43 (G): C 178.051 178.051 175.180 2.871
RESID 43 (G): CA 46.844 46.844 45.845 0.999
RESID 43 (G): H 9.244 9.244 7.981 1.263
RESID 44 (F): N 124.297 124.297 122.350 1.947
RESID 44 (F): HA 4.593 4.593 4.316 0.277
RESID 44 (F): C 178.168 178.168 177.640 0.528
RESID 44 (F): CA 57.510 57.510 59.973 -2.463
RESID 44 (F): CB 36.143 36.143 38.302 -2.159
RESID 44 (F): H 8.273 8.273 8.269 0.004
RESID 45 (L): N 116.097 116.097 114.727 1.370
RESID 45 (L): HA 4.176 4.176 4.353 -0.177
RESID 45 (L): C 179.069 179.069 177.177 1.892
RESID 45 (L): CA 57.580 57.580 56.330 1.250
RESID 45 (L): CB 41.377 41.377 41.043 0.334
RESID 45 (L): H 8.559 8.559 7.709 0.850
RESID 46 (D): N 119.849 119.849 120.969 -1.120
RESID 46 (D): HA 4.713 4.713 4.571 0.142
RESID 46 (D): C 176.152 176.152 175.724 0.428
RESID 46 (D): CA 55.845 55.845 55.162 0.683
RESID 46 (D): CB 41.640 41.640 40.366 1.274
RESID 46 (D): H 7.707 7.707 7.920 -0.213
RESID 47 (A): N 124.027 124.027 121.200 2.827
RESID 47 (A): HA 4.608 4.608 4.479 0.129
RESID 47 (A): C 176.271 176.271 175.889 0.382
RESID 47 (A): CA 50.721 50.721 52.227 -1.506
RESID 47 (A): CB 18.985 18.985 20.169 -1.184
RESID 47 (A): H 7.710 7.710 7.169 0.541
RESID 48 (Q): N 117.138 117.138 120.928 -3.790
RESID 48 (Q): HA 4.115 4.115 4.319 -0.204
RESID 48 (Q): C 175.907 175.907 175.812 0.095
RESID 48 (Q): CA 57.074 57.074 55.678 1.396
RESID 48 (Q): CB 30.504 30.504 29.852 0.652
RESID 48 (Q): H 7.562 7.562 8.441 -0.879
RESID 49 (K): N 121.265 121.265 124.392 -3.127
RESID 49 (K): HA 4.149 4.149 4.291 -0.142
RESID 49 (K): C 176.157 176.157 176.808 -0.651
RESID 49 (K): CA 56.337 56.337 56.875 -0.538
RESID 49 (K): CB 31.231 31.231 32.938 -1.708
RESID 49 (K): H 7.974 7.974 8.736 -0.762
RESID 50 (D): N 119.019 119.019 120.910 -1.891
RESID 50 (D): HA 4.682 4.682 4.625 0.057
RESID 50 (D): C 175.466 175.466 177.108 -1.642
RESID 50 (D): CA 51.810 51.810 54.577 -2.767
RESID 50 (D): CB 39.955 39.955 41.582 -1.627
RESID 50 (D): H 7.523 7.523 8.136 -0.613
RESID 51 (V): N 121.906 121.906 123.912 -2.006
RESID 51 (V): HA 3.861 3.861 3.927 -0.066
RESID 51 (V): C 178.158 178.158 176.171 1.987
RESID 51 (V): CA 64.804 64.804 64.631 0.173
RESID 51 (V): CB 31.831 31.831 32.684 -0.853
RESID 51 (V): H 7.618 7.618 8.537 -0.919
RESID 52 (D): N 119.692 119.692 120.192 -0.500
RESID 52 (D): HA 4.359 4.359 4.364 -0.005
RESID 52 (D): C 178.427 178.427 177.969 0.458
RESID 52 (D): CA 57.359 57.359 57.249 0.110
RESID 52 (D): CB 40.921 40.921 39.163 1.758
RESID 52 (D): H 8.081 8.081 8.446 -0.365
RESID 53 (A): N 122.046 122.046 121.251 0.795
RESID 53 (A): HA 4.020 4.020 4.090 -0.070
RESID 53 (A): C 180.602 180.602 179.870 0.732
RESID 53 (A): CA 54.730 54.730 54.800 -0.070
RESID 53 (A): CB 18.867 18.867 18.271 0.596
RESID 53 (A): H 7.538 7.538 8.293 -0.755
RESID 54 (V): N 117.817 117.817 116.077 1.740
RESID 54 (V): HA 3.350 3.350 3.710 -0.360
RESID 54 (V): C 177.718 177.718 177.413 0.305
RESID 54 (V): CA 66.667 66.667 65.820 0.847
RESID 54 (V): CB 31.715 31.715 31.469 0.246
RESID 54 (V): H 7.286 7.286 7.631 -0.345
RESID 55 (D): N 119.601 119.601 120.282 -0.681
RESID 55 (D): HA 4.287 4.287 4.478 -0.191
RESID 55 (D): C 178.508 178.508 177.974 0.534
RESID 55 (D): CA 57.618 57.618 56.571 1.047
RESID 55 (D): CB 41.227 41.227 40.559 0.668
RESID 55 (D): H 8.456 8.456 7.881 0.575
RESID 56 (K): N 117.890 117.890 120.835 -2.945
RESID 56 (K): HA 3.935 3.935 4.019 -0.083
RESID 56 (K): C 179.509 179.509 178.834 0.675
RESID 56 (K): CA 59.889 59.889 59.309 0.580
RESID 56 (K): CB 32.520 32.520 32.029 0.491
RESID 56 (K): H 7.921 7.921 7.845 0.076
RESID 57 (V): N 119.196 119.196 119.051 0.145
RESID 57 (V): HA 3.722 3.722 3.710 0.012
RESID 57 (V): C 177.928 177.928 177.672 0.256
RESID 57 (V): CA 66.218 66.218 65.730 0.488
RESID 57 (V): CB 32.331 32.331 31.492 0.839
RESID 57 (V): H 7.292 7.292 7.340 -0.048
RESID 58 (M): N 115.902 115.902 117.232 -1.330
RESID 58 (M): HA 4.128 4.128 4.153 -0.025
RESID 58 (M): C 178.952 178.952 178.094 0.858
RESID 58 (M): CA 57.582 57.582 58.728 -1.146
RESID 58 (M): CB 31.511 31.511 32.360 -0.849
RESID 58 (M): H 8.313 8.313 7.334 0.979
RESID 59 (K): N 118.845 118.845 121.095 -2.250
RESID 59 (K): HA 4.072 4.072 3.864 0.208
RESID 59 (K): C 179.149 179.149 178.346 0.803
RESID 59 (K): CA 59.160 59.160 60.179 -1.019
RESID 59 (K): CB 32.545 32.545 32.187 0.358
RESID 59 (K): H 8.563 8.563 8.544 0.019
RESID 60 (E): N 119.868 119.868 119.320 0.548
RESID 60 (E): HA 4.032 4.032 4.060 -0.028
RESID 60 (E): C 179.083 179.083 178.850 0.233
RESID 60 (E): CA 59.766 59.766 59.577 0.189
RESID 60 (E): CB 28.757 28.757 29.371 -0.614
RESID 60 (E): H 7.467 7.467 7.867 -0.400
RESID 61 (L): N 116.866 116.866 118.638 -1.772
RESID 61 (L): HA 3.967 3.967 3.969 -0.002
RESID 61 (L): C 177.870 177.870 178.885 -1.015
RESID 61 (L): CA 57.251 57.251 57.278 -0.027
RESID 61 (L): CB 40.770 40.770 41.800 -1.030
RESID 61 (L): H 7.597 7.597 7.451 0.146
RESID 62 (D): N 115.773 115.773 117.778 -2.005
RESID 62 (D): HA 4.487 4.487 4.389 0.098
RESID 62 (D): C 178.871 178.871 177.961 0.910
RESID 62 (D): CA 56.121 56.121 56.774 -0.653
RESID 62 (D): CB 41.826 41.826 41.172 0.654
RESID 62 (D): H 7.509 7.509 7.564 -0.055
RESID 63 (E): N 119.120 119.120 118.133 0.987
RESID 63 (E): HA 4.131 4.131 4.111 0.020
RESID 63 (E): C 176.937 176.937 177.944 -1.007
RESID 63 (E): CA 58.053 58.053 58.707 -0.654
RESID 63 (E): CB 30.119 30.119 30.399 -0.280
RESID 63 (E): H 8.068 8.068 8.302 -0.234
RESID 64 (N): N 117.779 117.779 116.165 1.614
RESID 64 (N): HA 5.122 5.122 4.805 0.317
RESID 64 (N): C 176.299 176.299 175.815 0.484
RESID 64 (N): CA 52.221 52.221 53.394 -1.173
RESID 64 (N): CB 38.943 38.943 39.841 -0.898
RESID 64 (N): H 7.719 7.719 8.395 -0.676
RESID 65 (G): N 106.860 106.860 108.102 -1.242
RESID 65 (G): C 174.113 174.113 174.691 -0.578
RESID 65 (G): CA 47.965 47.965 45.448 2.517
RESID 65 (G): H 7.705 7.705 8.595 -0.890
RESID 66 (D): N 115.761 115.761 121.727 -5.966
RESID 66 (D): HA 4.837 4.837 4.425 0.412
RESID 66 (D): C 177.865 177.865 176.800 1.065
RESID 66 (D): CA 54.199 54.199 54.731 -0.532
RESID 66 (D): CB 40.784 40.784 40.772 0.012
RESID 66 (D): H 8.266 8.266 8.270 -0.004
RESID 67 (G): N 109.034 109.034 106.311 2.723
RESID 67 (G): C 172.364 172.364 173.067 -0.703
RESID 67 (G): CA 45.136 45.136 45.017 0.119
RESID 67 (G): H 8.237 8.237 7.831 0.406
RESID 68 (E): N 117.964 117.964 119.898 -1.934
RESID 68 (E): HA 5.169 5.169 4.602 0.567
RESID 68 (E): C 176.201 176.201 174.206 1.995
RESID 68 (E): CA 55.328 55.328 56.107 -0.779
RESID 68 (E): CB 33.900 33.900 32.286 1.614
RESID 68 (E): H 8.415 8.415 7.868 0.547
RESID 69 (V): N 116.232 116.232 126.586 -10.354
RESID 69 (V): HA 4.901 4.901 4.727 0.174
RESID 69 (V): C 174.378 174.378 173.356 1.022
RESID 69 (V): CA 59.551 59.551 59.534 0.017
RESID 69 (V): CB 35.098 35.098 35.968 -0.870
RESID 69 (V): H 9.134 9.134 9.105 0.029
RESID 70 (D): N 121.337 121.337 125.840 -4.503
RESID 70 (D): HA 5.531 5.531 4.964 0.567
RESID 70 (D): C 176.081 176.081 176.515 -0.434
RESID 70 (D): CA 51.315 51.315 52.980 -1.665
RESID 70 (D): CB 42.873 42.873 42.069 0.804
RESID 70 (D): H 8.233 8.233 8.042 0.191
RESID 71 (F): N 119.131 119.131 119.704 -0.573
RESID 71 (F): HA 3.449 3.449 3.670 -0.221
RESID 71 (F): C 176.693 176.693 176.930 -0.237
RESID 71 (F): CA 61.576 61.576 61.497 0.079
RESID 71 (F): CB 40.468 40.468 39.536 0.931
RESID 71 (F): H 9.370 9.370 8.609 0.761
RESID 72 (Q): N 116.462 116.462 117.684 -1.222
RESID 72 (Q): HA 3.438 3.438 3.760 -0.322
RESID 72 (Q): C 177.396 177.396 178.373 -0.977
RESID 72 (Q): CA 60.767 60.767 59.267 1.500
RESID 72 (Q): CB 28.783 28.783 28.404 0.379
RESID 72 (Q): H 8.096 8.096 8.433 -0.337
RESID 73 (E): N 119.541 119.541 118.398 1.143
RESID 73 (E): HA 3.987 3.987 4.039 -0.052
RESID 73 (E): C 178.861 178.861 178.783 0.078
RESID 73 (E): CA 59.279 59.279 58.488 0.791
RESID 73 (E): CB 30.306 30.306 29.623 0.683
RESID 73 (E): H 8.139 8.139 8.602 -0.463
RESID 74 (Y): N 122.065 122.065 120.637 1.428
RESID 74 (Y): HA 4.322 4.322 4.267 0.055
RESID 74 (Y): C 175.562 175.562 176.906 -1.344
RESID 74 (Y): CA 60.327 60.327 61.170 -0.843
RESID 74 (Y): CB 36.867 36.867 38.902 -2.035
RESID 74 (Y): H 8.157 8.157 7.429 0.728
RESID 75 (V): N 119.872 119.872 117.059 2.813
RESID 75 (V): HA 2.670 2.670 2.953 -0.283
RESID 75 (V): C 177.425 177.425 177.501 -0.076
RESID 75 (V): CA 67.001 67.001 65.924 1.077
RESID 75 (V): CB 30.701 30.701 30.996 -0.295
RESID 75 (V): H 7.915 7.915 8.061 -0.146
RESID 76 (V): N 119.169 119.169 119.162 0.007
RESID 76 (V): HA 3.350 3.350 3.527 -0.177
RESID 76 (V): C 178.933 178.933 177.678 1.255
RESID 76 (V): CA 66.800 66.800 65.780 1.020
RESID 76 (V): CB 31.600 31.600 31.613 -0.012
RESID 76 (V): H 7.545 7.545 7.426 0.119
RESID 77 (L): N 121.356 121.356 119.259 2.097
RESID 77 (L): HA 4.179 4.179 3.878 0.301
RESID 77 (L): C 179.226 179.226 178.756 0.470
RESID 77 (L): CA 58.273 58.273 57.408 0.865
RESID 77 (L): CB 41.992 41.992 41.835 0.157
RESID 77 (L): H 7.789 7.789 7.088 0.701
RESID 78 (V): N 119.358 119.358 117.837 1.521
RESID 78 (V): HA 3.453 3.453 3.383 0.070
RESID 78 (V): C 180.653 180.653 177.361 3.292
RESID 78 (V): CA 67.253 67.253 66.039 1.214
RESID 78 (V): CB 31.392 31.392 31.408 -0.016
RESID 78 (V): H 8.350 8.350 7.686 0.664
RESID 79 (A): N 125.018 125.018 119.550 5.468
RESID 79 (A): HA 4.038 4.038 4.120 -0.082
RESID 79 (A): C 178.321 178.321 178.348 -0.027
RESID 79 (A): CA 56.081 56.081 53.559 2.522
RESID 79 (A): CB 18.289 18.289 18.120 0.169
RESID 79 (A): H 9.009 9.009 7.449 1.560
RESID 80 (A): N 121.933 121.933 123.468 -1.535
RESID 80 (A): HA 4.003 4.003 3.993 0.010
RESID 80 (A): C 181.548 181.548 179.088 2.460
RESID 80 (A): CA 55.419 55.419 55.022 0.397
RESID 80 (A): CB 17.669 17.669 18.049 -0.380
RESID 80 (A): H 8.311 8.311 7.306 1.005
RESID 81 (L): N 117.563 117.563 114.313 3.250
RESID 81 (L): HA 4.033 4.033 4.018 0.015
RESID 81 (L): C 178.536 178.536 178.474 0.062
RESID 81 (L): CA 57.663 57.663 57.342 0.321
RESID 81 (L): CB 41.953 41.953 41.259 0.694
RESID 81 (L): H 8.056 8.056 7.557 0.499
RESID 82 (T): N 117.473 117.473 116.243 1.230
RESID 82 (T): HA 3.669 3.669 3.336 0.333
RESID 82 (T): C 176.658 176.658 176.568 0.090
RESID 82 (T): CA 68.836 68.836 65.752 3.084
RESID 82 (T): CB 67.515 67.515 68.071 -0.556
RESID 82 (T): H 8.299 8.299 7.344 0.955
RESID 83 (V): N 121.111 121.111 121.156 -0.045
RESID 83 (V): HA 3.126 3.126 3.688 -0.562
RESID 83 (V): C 176.323 176.323 178.031 -1.708
RESID 83 (V): CA 65.247 65.247 66.132 -0.885
RESID 83 (V): CB 31.022 31.022 31.601 -0.579
RESID 83 (V): H 7.953 7.953 7.866 0.087
RESID 84 (A): N 117.068 117.068 121.779 -4.711
RESID 84 (A): HA 4.573 4.573 3.993 0.580
RESID 84 (A): C 177.919 177.919 177.224 0.695
RESID 84 (A): CA 54.020 54.020 54.852 -0.832
RESID 84 (A): CB 20.943 20.943 18.512 2.431
RESID 84 (A): H 7.105 7.105 7.742 -0.637
RESID 85 (C): N 112.195 112.195 114.587 -2.392
RESID 85 (C): HA 4.540 4.540 4.561 -0.021
RESID 85 (C): C 173.282 173.282 173.791 -0.509
RESID 85 (C): CA 60.342 60.342 57.210 3.132
RESID 85 (C): CB 32.440 32.440 26.373 6.066
RESID 85 (C): H 7.371 7.371 7.249 0.122
RESID 86 (N): N 118.815 118.815 120.597 -1.782
RESID 86 (N): HA 4.497 4.497 4.807 -0.310
RESID 86 (N): CA 54.737 54.737 53.801 0.936
RESID 86 (N): CB 42.130 42.130 39.502 2.627
RESID 86 (N): H 8.347 8.347 7.494 0.853
RESID 87 (N): HA 4.325 4.325 5.053 -0.728
RESID 87 (N): C 176.216 176.216 173.802 2.414
RESID 87 (N): CA 56.570 56.570 52.545 4.025
RESID 87 (N): CB 38.479 38.479 38.425 0.055
RESID 88 (F): N 120.522 120.522 122.434 -1.912
RESID 88 (F): HA 4.097 4.097 4.446 -0.349
RESID 88 (F): C 176.803 176.803 175.679 1.124
RESID 88 (F): CA 61.023 61.023 61.422 -0.400
RESID 88 (F): CB 39.682 39.682 40.201 -0.519
RESID 88 (F): H 8.642 8.642 8.076 0.566
RESID 89 (F): N 112.727 112.727 117.457 -4.730
RESID 89 (F): HA 3.803 3.803 4.391 -0.588
RESID 89 (F): C 173.691 173.691 176.057 -2.366
RESID 89 (F): CA 59.208 59.208 58.529 0.679
RESID 89 (F): CB 39.029 39.029 39.909 -0.880
RESID 89 (F): H 7.408 7.408 8.562 -1.154
RESID 90 (W): N 118.731 118.731 119.869 -1.138
RESID 90 (W): HA 4.590 4.590 4.388 0.202
RESID 90 (W): C 175.269 175.269 176.276 -1.007
RESID 90 (W): CA 56.840 56.840 57.979 -1.139
RESID 90 (W): CB 31.400 31.400 29.498 1.902
RESID 90 (W): H 7.359 7.359 7.899 -0.540
RESID 91 (E): N 121.302 121.302 121.018 0.284
RESID 91 (E): HA 4.342 4.342 4.230 0.112
RESID 91 (E): C 176.081 176.081 175.705 0.376
RESID 91 (E): CA 56.857 56.857 56.441 0.416
RESID 91 (E): CB 30.548 30.548 30.619 -0.071
RESID 91 (E): H 7.766 7.766 8.573 -0.807
RESID 92 (N): N 120.522 120.522 120.552 -0.030
RESID 92 (N): HA 4.767 4.767 4.555 0.212
RESID 92 (N): C 174.283 174.283 174.761 -0.478
RESID 92 (N): CA 53.407 53.407 54.065 -0.658
RESID 92 (N): CB 39.276 39.276 39.188 0.088
RESID 92 (N): H 8.462 8.462 8.385 0.077
N HA C CA CB H
RESID 3 (E): 1.960 0.040 0.827 1.163 -0.275 0.346
RESID 4 (L): -0.114 -0.150 -0.198 0.228 0.924 0.956
RESID 5 (E): -0.128 -0.697 0.015 0.274 -0.408 -0.254
RESID 6 (T): 1.765 -0.241 0.830 1.925 -0.008 0.061
RESID 7 (A): 1.539 0.254 0.208 0.281 0.021 0.676
RESID 8 (M): -1.114 0.487 0.866 0.033 -2.247 0.323
RESID 9 (E): 0.325 0.044 0.217 1.390 -0.340 0.902
RESID 10 (T): 2.268 -0.081 -0.238 1.434 -0.750 0.334
RESID 11 (L): -1.093 -0.183 2.977 2.015 -0.257 0.829
RESID 12 (I): 1.892 -0.169 -0.843 1.554 0.779 0.099
RESID 13 (N): 1.942 -0.107 2.282 0.839 -0.047 0.720
RESID 14 (V): 3.453 0.166 0.074 1.911 -0.087 1.319
RESID 15 (F): -2.695 -0.288 1.179 0.313 0.401 -0.363
RESID 16 (H): 0.952 0.886 0.803 -1.601 1.896 0.889
RESID 17 (A): -0.387 -0.193 0.247 0.349 -0.225 0.987
RESID 18 (H): -2.301 -0.310 ----- 0.773 2.251 -0.186
RESID 19 (S): 4.927 0.073 1.133 0.224 -1.215 1.478
RESID 20 (G): 0.150 ----- 1.430 0.796 ----- 0.670
RESID 21 (K): -1.988 -0.402 0.206 2.021 -0.067 -0.215
RESID 22 (E): -2.731 0.015 -1.913 -1.509 0.789 -0.641
RESID 23 (G): 0.197 ----- -0.046 1.727 ----- 0.757
RESID 24 (D): 4.492 0.138 0.499 -2.742 1.104 0.129
RESID 25 (K): 8.950 -0.377 -1.769 0.517 -1.962 0.094
RESID 26 (Y): -0.353 0.497 0.085 -1.614 -2.341 0.506
RESID 27 (K): -0.059 0.631 0.325 -0.957 0.607 0.190
RESID 28 (L): -0.704 0.097 0.724 -0.068 0.738 0.302
RESID 29 (S): 3.379 0.353 0.442 0.227 -0.330 0.242
RESID 30 (K): 0.322 -0.259 0.168 1.752 -0.203 -0.052
RESID 31 (K): 1.403 0.187 0.251 0.098 0.557 0.453
RESID 32 (Q): 3.065 -0.082 1.460 0.505 -0.109 0.165
RESID 33 (L): -0.406 0.022 -0.847 -1.049 -1.314 1.272
RESID 34 (K): 3.352 -0.449 -1.046 1.883 -0.286 0.638
RESID 35 (E): -2.953 -0.034 0.121 0.265 -0.601 -0.627
RESID 36 (L): 4.495 -0.506 0.387 1.444 1.065 -0.559
RESID 37 (L): -1.171 -0.247 -1.240 -0.051 0.026 0.949
RESID 38 (Q): -3.990 -0.327 -0.621 0.265 0.282 0.163
RESID 39 (T): -5.193 0.236 0.757 -0.807 0.924 -0.006
RESID 40 (E): -1.367 0.516 -0.971 -1.736 0.048 0.597
RESID 41 (L): 0.943 0.757 0.191 -2.589 -0.896 -0.250
RESID 42 (S): 0.760 -0.353 2.127 2.575 0.073 -1.437
RESID 43 (G): 7.636 ----- 2.871 0.999 ----- 1.263
RESID 44 (F): 1.947 0.277 0.528 -2.463 -2.159 0.004
RESID 45 (L): 1.370 -0.177 1.892 1.250 0.334 0.850
RESID 46 (D): -1.120 0.142 0.428 0.683 1.274 -0.213
RESID 47 (A): 2.827 0.129 0.382 -1.506 -1.184 0.541
RESID 48 (Q): -3.790 -0.204 0.095 1.396 0.652 -0.879
RESID 49 (K): -3.127 -0.142 -0.651 -0.538 -1.708 -0.762
RESID 50 (D): -1.891 0.057 -1.642 -2.767 -1.627 -0.613
RESID 51 (V): -2.006 -0.066 1.987 0.173 -0.853 -0.919
RESID 52 (D): -0.500 -0.005 0.458 0.110 1.758 -0.365
RESID 53 (A): 0.795 -0.070 0.732 -0.070 0.596 -0.755
RESID 54 (V): 1.740 -0.360 0.305 0.847 0.246 -0.345
RESID 55 (D): -0.681 -0.191 0.534 1.047 0.668 0.575
RESID 56 (K): -2.945 -0.083 0.675 0.580 0.491 0.076
RESID 57 (V): 0.145 0.012 0.256 0.488 0.839 -0.048
RESID 58 (M): -1.330 -0.025 0.858 -1.146 -0.849 0.979
RESID 59 (K): -2.250 0.208 0.803 -1.019 0.358 0.019
RESID 60 (E): 0.548 -0.028 0.233 0.189 -0.614 -0.400
RESID 61 (L): -1.772 -0.002 -1.015 -0.027 -1.030 0.146
RESID 62 (D): -2.005 0.098 0.910 -0.653 0.654 -0.055
RESID 63 (E): 0.987 0.020 -1.007 -0.654 -0.280 -0.234
RESID 64 (N): 1.614 0.317 0.484 -1.173 -0.898 -0.676
RESID 65 (G): -1.242 ----- -0.578 2.517 ----- -0.890
RESID 66 (D): -5.966 0.412 1.065 -0.532 0.012 -0.004
RESID 67 (G): 2.723 ----- -0.703 0.119 ----- 0.406
RESID 68 (E): -1.934 0.567 1.995 -0.779 1.614 0.547
RESID 69 (V): -10.354 0.174 1.022 0.017 -0.870 0.029
RESID 70 (D): -4.503 0.567 -0.434 -1.665 0.804 0.191
RESID 71 (F): -0.573 -0.221 -0.237 0.079 0.931 0.761
RESID 72 (Q): -1.222 -0.322 -0.977 1.500 0.379 -0.337
RESID 73 (E): 1.143 -0.052 0.078 0.791 0.683 -0.463
RESID 74 (Y): 1.428 0.055 -1.344 -0.843 -2.035 0.728
RESID 75 (V): 2.813 -0.283 -0.076 1.077 -0.295 -0.146
RESID 76 (V): 0.007 -0.177 1.255 1.020 -0.012 0.119
RESID 77 (L): 2.097 0.301 0.470 0.865 0.157 0.701
RESID 78 (V): 1.521 0.070 3.292 1.214 -0.016 0.664
RESID 79 (A): 5.468 -0.082 -0.027 2.522 0.169 1.560
RESID 80 (A): -1.535 0.010 2.460 0.397 -0.380 1.005
RESID 81 (L): 3.250 0.015 0.062 0.321 0.694 0.499
RESID 82 (T): 1.230 0.333 0.090 3.084 -0.556 0.955
RESID 83 (V): -0.045 -0.562 -1.708 -0.885 -0.579 0.087
RESID 84 (A): -4.711 0.580 0.695 -0.832 2.431 -0.637
RESID 85 (C): -2.392 -0.021 -0.509 3.132 6.066 0.122
RESID 86 (N): -1.782 -0.310 ----- 0.936 2.627 0.853
RESID 87 (N): ----- -0.728 2.414 4.025 0.055 -----
RESID 88 (F): -1.912 -0.349 1.124 -0.400 -0.519 0.566
RESID 89 (F): -4.730 -0.588 -2.366 0.679 -0.880 -1.154
RESID 90 (W): -1.138 0.202 -1.007 -1.139 1.902 -0.540
RESID 91 (E): 0.284 0.112 0.376 0.416 -0.071 -0.807
RESID 92 (N): -0.030 0.212 -0.478 -0.658 0.088 0.077
DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 90 Average Difference: -0.021 +/- 2.899 ppm
DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 96 Average Difference: -0.005 +/- 0.310 ppm
DATA CS_STAT_INFO C RMS: 1.140 ppm Count: 89 Average Difference: -0.316 +/- 1.102 ppm
DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 91 Average Difference: -0.301 +/- 1.323 ppm
DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 86 Average Difference: -0.085 +/- 1.204 ppm
DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 90 Average Difference: -0.184 +/- 0.637 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 116.695 2.003
RESID 2 (S): HA 4.691 4.691 4.637 0.054
RESID 2 (S): C 175.496 175.496 175.603 -0.107
RESID 2 (S): CA 57.481 57.481 57.694 -0.213
RESID 2 (S): CB 65.371 65.371 65.038 0.333
RESID 2 (S): H 9.211 9.211 7.915 1.296
RESID 3 (E): N 122.860 122.860 121.486 1.374
RESID 3 (E): HA 4.115 4.115 4.076 0.039
RESID 3 (E): C 179.171 179.171 178.187 0.984
RESID 3 (E): CA 60.757 60.757 58.559 2.198
RESID 3 (E): CB 29.039 29.039 29.604 -0.565
RESID 3 (E): H 9.205 9.205 8.834 0.371
RESID 4 (L): N 120.718 120.718 120.906 -0.188
RESID 4 (L): HA 4.036 4.036 4.005 0.031
RESID 4 (L): C 178.360 178.360 178.315 0.045
RESID 4 (L): CA 57.911 57.911 57.830 0.081
RESID 4 (L): CB 42.362 42.362 41.200 1.161
RESID 4 (L): H 8.854 8.854 7.706 1.148
RESID 5 (E): N 118.542 118.542 117.840 0.702
RESID 5 (E): HA 3.255 3.255 3.966 -0.711
RESID 5 (E): C 179.204 179.204 179.003 0.201
RESID 5 (E): CA 59.817 59.817 59.438 0.379
RESID 5 (E): CB 29.203 29.203 29.541 -0.338
RESID 5 (E): H 7.791 7.791 8.075 -0.284
RESID 6 (T): N 115.783 115.783 111.916 3.867
RESID 6 (T): HA 4.017 4.017 4.330 -0.313
RESID 6 (T): C 176.807 176.807 176.249 0.558
RESID 6 (T): CA 66.668 66.668 65.101 1.567
RESID 6 (T): CB 68.763 68.763 68.897 -0.134
RESID 6 (T): H 8.371 8.371 7.542 0.829
RESID 7 (A): N 125.707 125.707 125.003 0.704
RESID 7 (A): HA 4.272 4.272 4.061 0.211
RESID 7 (A): C 179.856 179.856 179.535 0.321
RESID 7 (A): CA 55.702 55.702 55.023 0.679
RESID 7 (A): CB 18.230 18.230 18.305 -0.075
RESID 7 (A): H 8.267 8.267 8.578 -0.311
RESID 8 (M): N 115.222 115.222 115.191 0.031
RESID 8 (M): HA 4.858 4.858 4.539 0.319
RESID 8 (M): C 179.635 179.635 178.420 1.215
RESID 8 (M): CA 56.669 56.669 56.310 0.359
RESID 8 (M): CB 29.136 29.136 31.546 -2.409
RESID 8 (M): H 8.106 8.106 7.733 0.373
RESID 9 (E): N 120.456 120.456 121.055 -0.599
RESID 9 (E): HA 4.115 4.115 4.046 0.069
RESID 9 (E): C 179.531 179.531 179.404 0.127
RESID 9 (E): CA 60.631 60.631 59.475 1.156
RESID 9 (E): CB 28.977 28.977 29.316 -0.339
RESID 9 (E): H 8.658 8.658 7.882 0.776
RESID 10 (T): N 118.547 118.547 116.200 2.347
RESID 10 (T): HA 4.116 4.116 4.190 -0.074
RESID 10 (T): C 175.942 175.942 176.635 -0.693
RESID 10 (T): CA 67.521 67.521 66.894 0.627
RESID 10 (T): CB 67.933 67.933 68.841 -0.908
RESID 10 (T): H 8.417 8.417 8.439 -0.022
RESID 11 (L): N 121.715 121.715 122.973 -1.258
RESID 11 (L): HA 4.067 4.067 4.368 -0.301
RESID 11 (L): C 181.784 181.784 179.113 2.671
RESID 11 (L): CA 60.443 60.443 58.227 2.216
RESID 11 (L): CB 41.993 41.993 42.219 -0.226
RESID 11 (L): H 8.324 8.324 7.373 0.951
RESID 12 (I): N 121.081 121.081 120.403 0.678
RESID 12 (I): HA 3.564 3.564 3.613 -0.049
RESID 12 (I): C 176.221 176.221 177.552 -1.331
RESID 12 (I): CA 66.178 66.178 63.838 2.340
RESID 12 (I): CB 38.395 38.395 36.907 1.488
RESID 12 (I): H 8.419 8.419 8.505 -0.086
RESID 13 (N): N 120.254 120.254 117.992 2.262
RESID 13 (N): HA 4.370 4.370 4.545 -0.175
RESID 13 (N): C 179.124 179.124 178.286 0.838
RESID 13 (N): CA 56.615 56.615 56.539 0.076
RESID 13 (N): CB 38.155 38.155 38.336 -0.181
RESID 13 (N): H 8.593 8.593 8.103 0.490
RESID 14 (V): N 121.599 121.599 120.298 1.301
RESID 14 (V): HA 3.856 3.856 3.634 0.222
RESID 14 (V): C 177.155 177.155 177.436 -0.281
RESID 14 (V): CA 66.705 66.705 66.113 0.592
RESID 14 (V): CB 31.884 31.884 31.912 -0.028
RESID 14 (V): H 8.838 8.838 7.469 1.369
RESID 15 (F): N 120.139 120.139 121.352 -1.213
RESID 15 (F): HA 3.599 3.599 3.810 -0.211
RESID 15 (F): C 177.601 177.601 176.873 0.728
RESID 15 (F): CA 62.399 62.399 61.724 0.675
RESID 15 (F): CB 39.632 39.632 38.937 0.695
RESID 15 (F): H 7.456 7.456 8.620 -1.164
RESID 16 (H): N 118.175 118.175 117.244 0.931
RESID 16 (H): HA 5.143 5.143 4.544 0.599
RESID 16 (H): C 177.972 177.972 177.383 0.589
RESID 16 (H): CA 55.795 55.795 58.786 -2.991
RESID 16 (H): CB 30.327 30.327 29.534 0.793
RESID 16 (H): H 9.137 9.137 7.976 1.161
RESID 17 (A): N 121.734 121.734 122.278 -0.544
RESID 17 (A): HA 3.820 3.820 3.987 -0.167
RESID 17 (A): C 178.713 178.713 179.226 -0.513
RESID 17 (A): CA 54.617 54.617 54.742 -0.125
RESID 17 (A): CB 17.700 17.700 18.249 -0.549
RESID 17 (A): H 8.133 8.133 7.314 0.819
RESID 18 (H): N 113.408 113.408 116.210 -2.802
RESID 18 (H): HA 4.320 4.320 4.469 -0.149
RESID 18 (H): CA 57.837 57.837 58.292 -0.455
RESID 18 (H): CB 32.648 32.648 30.651 1.998
RESID 18 (H): H 7.286 7.286 7.647 -0.361
RESID 19 (S): N 120.877 120.877 116.298 4.579
RESID 19 (S): HA 4.124 4.124 4.154 -0.030
RESID 19 (S): C 176.676 176.676 176.913 -0.237
RESID 19 (S): CA 60.979 60.979 60.812 0.167
RESID 19 (S): CB 61.813 61.813 63.039 -1.226
RESID 19 (S): H 9.322 9.322 7.760 1.562
RESID 20 (G): N 107.206 107.206 109.432 -2.226
RESID 20 (G): C 174.913 174.913 175.289 -0.376
RESID 20 (G): CA 45.281 45.281 45.943 -0.662
RESID 20 (G): H 8.233 8.233 7.953 0.280
RESID 21 (K): N 118.717 118.717 120.441 -1.724
RESID 21 (K): HA 4.041 4.041 4.096 -0.055
RESID 21 (K): C 176.623 176.623 176.966 -0.343
RESID 21 (K): CA 58.185 58.185 58.365 -0.180
RESID 21 (K): CB 33.157 33.157 32.985 0.172
RESID 21 (K): H 7.333 7.333 7.592 -0.259
RESID 22 (E): N 116.257 116.257 114.887 1.370
RESID 22 (E): HA 4.441 4.441 4.518 -0.076
RESID 22 (E): C 175.554 175.554 174.859 0.695
RESID 22 (E): CA 55.488 55.488 55.150 0.338
RESID 22 (E): CB 31.892 31.892 33.910 -2.018
RESID 22 (E): H 7.603 7.603 7.742 -0.139
RESID 23 (G): N 108.614 108.614 108.192 0.422
RESID 23 (G): C 173.976 173.976 172.899 1.077
RESID 23 (G): CA 46.024 46.024 44.574 1.450
RESID 23 (G): H 8.261 8.261 8.248 0.013
RESID 24 (D): N 124.252 124.252 121.000 3.252
RESID 24 (D): HA 4.559 4.559 4.700 -0.141
RESID 24 (D): C 177.376 177.376 176.787 0.589
RESID 24 (D): CA 53.824 53.824 53.634 0.190
RESID 24 (D): CB 42.692 42.692 41.537 1.155
RESID 24 (D): H 8.313 8.313 8.328 -0.015
RESID 25 (K): N 125.006 125.006 122.805 2.201
RESID 25 (K): HA 4.137 4.137 3.992 0.145
RESID 25 (K): C 175.980 175.980 178.997 -3.017
RESID 25 (K): CA 57.436 57.436 59.394 -1.958
RESID 25 (K): CB 32.345 32.345 32.201 0.144
RESID 25 (K): H 8.327 8.327 8.401 -0.074
RESID 26 (Y): N 117.300 117.300 117.215 0.085
RESID 26 (Y): HA 5.086 5.086 4.448 0.638
RESID 26 (Y): C 175.592 175.592 176.484 -0.892
RESID 26 (Y): CA 57.552 57.552 60.897 -3.345
RESID 26 (Y): CB 38.052 38.052 37.713 0.339
RESID 26 (Y): H 8.490 8.490 7.941 0.549
RESID 27 (K): N 117.820 117.820 117.327 0.493
RESID 27 (K): HA 5.503 5.503 4.750 0.753
RESID 27 (K): C 174.259 174.259 176.184 -1.925
RESID 27 (K): CA 54.094 54.094 54.978 -0.884
RESID 27 (K): CB 37.626 37.626 33.988 3.638
RESID 27 (K): H 7.793 7.793 7.677 0.116
RESID 28 (L): N 120.282 120.282 121.853 -1.571
RESID 28 (L): HA 4.748 4.748 4.633 0.115
RESID 28 (L): C 176.038 176.038 175.304 0.734
RESID 28 (L): CA 53.042 53.042 53.815 -0.773
RESID 28 (L): CB 46.382 46.382 46.120 0.262
RESID 28 (L): H 8.692 8.692 8.481 0.211
RESID 29 (S): N 119.669 119.669 120.079 -0.410
RESID 29 (S): HA 5.121 5.121 4.727 0.394
RESID 29 (S): C 175.936 175.936 175.121 0.815
RESID 29 (S): CA 57.760 57.760 58.462 -0.702
RESID 29 (S): CB 64.689 64.689 64.314 0.375
RESID 29 (S): H 8.797 8.797 8.683 0.114
RESID 30 (K): N 124.194 124.194 120.129 4.065
RESID 30 (K): HA 3.861 3.861 4.369 -0.508
RESID 30 (K): C 178.523 178.523 178.013 0.510
RESID 30 (K): CA 61.591 61.591 57.998 3.593
RESID 30 (K): CB 32.004 32.004 32.530 -0.526
RESID 30 (K): H 8.842 8.842 8.488 0.354
RESID 31 (K): N 119.922 119.922 120.398 -0.476
RESID 31 (K): HA 4.157 4.157 4.071 0.086
RESID 31 (K): C 179.293 179.293 178.845 0.448
RESID 31 (K): CA 59.426 59.426 59.173 0.253
RESID 31 (K): CB 32.586 32.586 32.418 0.168
RESID 31 (K): H 8.786 8.786 7.528 1.258
RESID 32 (Q): N 119.859 119.859 118.302 1.557
RESID 32 (Q): HA 4.117 4.117 4.165 -0.048
RESID 32 (Q): C 179.272 179.272 177.888 1.384
RESID 32 (Q): CA 58.178 58.178 58.394 -0.215
RESID 32 (Q): CB 28.820 28.820 28.499 0.321
RESID 32 (Q): H 7.769 7.769 7.467 0.302
RESID 33 (L): N 122.146 122.146 120.494 1.652
RESID 33 (L): HA 4.045 4.045 3.987 0.058
RESID 33 (L): C 177.408 177.408 178.736 -1.328
RESID 33 (L): CA 57.335 57.335 58.488 -1.153
RESID 33 (L): CB 40.547 40.547 40.863 -0.316
RESID 33 (L): H 8.918 8.918 8.132 0.786
RESID 34 (K): N 120.726 120.726 118.424 2.302
RESID 34 (K): HA 3.626 3.626 3.934 -0.308
RESID 34 (K): C 177.675 177.675 178.870 -1.195
RESID 34 (K): CA 60.985 60.985 59.563 1.422
RESID 34 (K): CB 32.000 32.000 32.090 -0.090
RESID 34 (K): H 8.423 8.423 8.114 0.309
RESID 35 (E): N 116.999 116.999 118.178 -1.179
RESID 35 (E): HA 4.070 4.070 4.107 -0.037
RESID 35 (E): C 179.003 179.003 178.821 0.182
RESID 35 (E): CA 59.502 59.502 59.288 0.214
RESID 35 (E): CB 29.395 29.395 29.777 -0.382
RESID 35 (E): H 7.186 7.186 7.335 -0.149
RESID 36 (L): N 122.908 122.908 119.333 3.575
RESID 36 (L): HA 3.713 3.713 4.123 -0.410
RESID 36 (L): C 178.810 178.810 178.625 0.185
RESID 36 (L): CA 59.433 59.433 58.009 1.424
RESID 36 (L): CB 42.303 42.303 41.055 1.248
RESID 36 (L): H 8.141 8.141 8.449 -0.308
RESID 37 (L): N 119.746 119.746 120.166 -0.420
RESID 37 (L): HA 3.689 3.689 3.812 -0.123
RESID 37 (L): C 178.128 178.128 179.399 -1.271
RESID 37 (L): CA 58.416 58.416 58.467 -0.051
RESID 37 (L): CB 41.523 41.523 41.342 0.181
RESID 37 (L): H 8.772 8.772 8.951 -0.179
RESID 38 (Q): N 113.312 113.312 116.476 -3.164
RESID 38 (Q): HA 3.767 3.767 4.338 -0.571
RESID 38 (Q): C 177.536 177.536 178.128 -0.592
RESID 38 (Q): CA 58.786 58.786 58.249 0.537
RESID 38 (Q): CB 29.014 29.014 28.820 0.194
RESID 38 (Q): H 8.082 8.082 7.950 0.132
RESID 39 (T): N 109.779 109.779 113.651 -3.872
RESID 39 (T): HA 4.312 4.312 4.163 0.149
RESID 39 (T): C 176.802 176.802 175.637 1.165
RESID 39 (T): CA 64.576 64.576 65.039 -0.463
RESID 39 (T): CB 69.847 69.847 69.052 0.795
RESID 39 (T): H 7.683 7.683 7.564 0.119
RESID 40 (E): N 118.440 118.440 120.002 -1.562
RESID 40 (E): HA 4.716 4.716 4.529 0.187
RESID 40 (E): C 177.106 177.106 176.791 0.315
RESID 40 (E): CA 56.922 56.922 57.354 -0.432
RESID 40 (E): CB 30.262 30.262 31.307 -1.045
RESID 40 (E): H 8.971 8.971 8.361 0.610
RESID 41 (L): N 119.219 119.219 122.113 -2.894
RESID 41 (L): HA 5.128 5.128 4.695 0.433
RESID 41 (L): C 177.669 177.669 175.870 1.799
RESID 41 (L): CA 53.300 53.300 54.380 -1.081
RESID 41 (L): CB 42.208 42.208 42.422 -0.214
RESID 41 (L): H 7.733 7.733 8.421 -0.688
RESID 42 (S): N 112.897 112.897 119.338 -6.441
RESID 42 (S): HA 3.880 3.880 4.527 -0.647
RESID 42 (S): C 176.429 176.429 174.205 2.224
RESID 42 (S): CA 61.867 61.867 57.996 3.871
RESID 42 (S): CB 62.864 62.864 62.936 -0.072
RESID 42 (S): H 6.915 6.915 8.924 -2.009
RESID 43 (G): N 114.357 114.357 109.580 4.777
RESID 43 (G): C 178.051 178.051 175.627 2.424
RESID 43 (G): CA 46.844 46.844 45.066 1.778
RESID 43 (G): H 9.244 9.244 8.426 0.818
RESID 44 (F): N 124.297 124.297 121.170 3.127
RESID 44 (F): HA 4.593 4.593 4.210 0.383
RESID 44 (F): C 178.168 178.168 177.353 0.815
RESID 44 (F): CA 57.510 57.510 59.902 -2.392
RESID 44 (F): CB 36.143 36.143 38.675 -2.532
RESID 44 (F): H 8.273 8.273 8.016 0.257
RESID 45 (L): N 116.097 116.097 112.278 3.819
RESID 45 (L): HA 4.176 4.176 4.290 -0.114
RESID 45 (L): C 179.069 179.069 177.068 2.001
RESID 45 (L): CA 57.580 57.580 55.652 1.928
RESID 45 (L): CB 41.377 41.377 40.911 0.466
RESID 45 (L): H 8.559 8.559 7.835 0.724
RESID 46 (D): N 119.849 119.849 121.766 -1.917
RESID 46 (D): HA 4.713 4.713 4.600 0.113
RESID 46 (D): C 176.152 176.152 175.943 0.209
RESID 46 (D): CA 55.845 55.845 54.986 0.860
RESID 46 (D): CB 41.640 41.640 41.557 0.083
RESID 46 (D): H 7.707 7.707 8.071 -0.364
RESID 47 (A): N 124.027 124.027 121.703 2.324
RESID 47 (A): HA 4.608 4.608 4.677 -0.069
RESID 47 (A): C 176.271 176.271 175.947 0.324
RESID 47 (A): CA 50.721 50.721 51.843 -1.122
RESID 47 (A): CB 18.985 18.985 20.012 -1.027
RESID 47 (A): H 7.710 7.710 7.231 0.479
RESID 48 (Q): N 117.138 117.138 120.774 -3.636
RESID 48 (Q): HA 4.115 4.115 4.159 -0.044
RESID 48 (Q): C 175.907 175.907 176.079 -0.172
RESID 48 (Q): CA 57.074 57.074 56.117 0.957
RESID 48 (Q): CB 30.504 30.504 28.566 1.938
RESID 48 (Q): H 7.562 7.562 8.509 -0.947
RESID 49 (K): N 121.265 121.265 125.212 -3.947
RESID 49 (K): HA 4.149 4.149 4.311 -0.162
RESID 49 (K): C 176.157 176.157 176.894 -0.737
RESID 49 (K): CA 56.337 56.337 56.991 -0.654
RESID 49 (K): CB 31.231 31.231 33.091 -1.860
RESID 49 (K): H 7.974 7.974 8.728 -0.754
RESID 50 (D): N 119.019 119.019 119.400 -0.381
RESID 50 (D): HA 4.682 4.682 4.564 0.118
RESID 50 (D): C 175.466 175.466 176.339 -0.873
RESID 50 (D): CA 51.810 51.810 54.584 -2.774
RESID 50 (D): CB 39.955 39.955 41.786 -1.831
RESID 50 (D): H 7.523 7.523 7.877 -0.354
RESID 51 (V): N 121.906 121.906 117.814 4.092
RESID 51 (V): HA 3.861 3.861 4.146 -0.285
RESID 51 (V): C 178.158 178.158 176.518 1.640
RESID 51 (V): CA 64.804 64.804 63.435 1.369
RESID 51 (V): CB 31.831 31.831 32.567 -0.736
RESID 51 (V): H 7.618 7.618 7.855 -0.237
RESID 52 (D): N 119.692 119.692 122.035 -2.343
RESID 52 (D): HA 4.359 4.359 4.362 -0.003
RESID 52 (D): C 178.427 178.427 178.495 -0.068
RESID 52 (D): CA 57.359 57.359 57.787 -0.428
RESID 52 (D): CB 40.921 40.921 39.756 1.165
RESID 52 (D): H 8.081 8.081 8.623 -0.542
RESID 53 (A): N 122.046 122.046 121.059 0.987
RESID 53 (A): HA 4.020 4.020 4.121 -0.101
RESID 53 (A): C 180.602 180.602 179.258 1.344
RESID 53 (A): CA 54.730 54.730 55.024 -0.294
RESID 53 (A): CB 18.867 18.867 18.355 0.512
RESID 53 (A): H 7.538 7.538 8.338 -0.800
RESID 54 (V): N 117.817 117.817 116.704 1.113
RESID 54 (V): HA 3.350 3.350 3.734 -0.384
RESID 54 (V): C 177.718 177.718 177.329 0.389
RESID 54 (V): CA 66.667 66.667 64.940 1.727
RESID 54 (V): CB 31.715 31.715 31.238 0.477
RESID 54 (V): H 7.286 7.286 7.638 -0.352
RESID 55 (D): N 119.601 119.601 120.645 -1.044
RESID 55 (D): HA 4.287 4.287 4.527 -0.240
RESID 55 (D): C 178.508 178.508 177.999 0.509
RESID 55 (D): CA 57.618 57.618 56.541 1.077
RESID 55 (D): CB 41.227 41.227 40.695 0.532
RESID 55 (D): H 8.456 8.456 8.530 -0.074
RESID 56 (K): N 117.890 117.890 120.956 -3.066
RESID 56 (K): HA 3.935 3.935 3.905 0.030
RESID 56 (K): C 179.509 179.509 178.683 0.826
RESID 56 (K): CA 59.889 59.889 59.960 -0.071
RESID 56 (K): CB 32.520 32.520 32.402 0.118
RESID 56 (K): H 7.921 7.921 8.161 -0.240
RESID 57 (V): N 119.196 119.196 118.607 0.589
RESID 57 (V): HA 3.722 3.722 3.711 0.011
RESID 57 (V): C 177.928 177.928 177.325 0.603
RESID 57 (V): CA 66.218 66.218 65.551 0.667
RESID 57 (V): CB 32.331 32.331 31.585 0.746
RESID 57 (V): H 7.292 7.292 7.327 -0.035
RESID 58 (M): N 115.902 115.902 117.511 -1.609
RESID 58 (M): HA 4.128 4.128 4.131 -0.003
RESID 58 (M): C 178.952 178.952 178.683 0.269
RESID 58 (M): CA 57.582 57.582 58.869 -1.287
RESID 58 (M): CB 31.511 31.511 32.504 -0.993
RESID 58 (M): H 8.313 8.313 7.364 0.949
RESID 59 (K): N 118.845 118.845 119.678 -0.833
RESID 59 (K): HA 4.072 4.072 3.936 0.136
RESID 59 (K): C 179.149 179.149 178.349 0.800
RESID 59 (K): CA 59.160 59.160 59.557 -0.397
RESID 59 (K): CB 32.545 32.545 31.885 0.660
RESID 59 (K): H 8.563 8.563 8.375 0.188
RESID 60 (E): N 119.868 119.868 120.127 -0.259
RESID 60 (E): HA 4.032 4.032 4.013 0.019
RESID 60 (E): C 179.083 179.083 178.555 0.528
RESID 60 (E): CA 59.766 59.766 59.351 0.415
RESID 60 (E): CB 28.757 28.757 29.482 -0.725
RESID 60 (E): H 7.467 7.467 7.683 -0.216
RESID 61 (L): N 116.866 116.866 118.385 -1.519
RESID 61 (L): HA 3.967 3.967 3.996 -0.029
RESID 61 (L): C 177.870 177.870 178.723 -0.853
RESID 61 (L): CA 57.251 57.251 58.222 -0.971
RESID 61 (L): CB 40.770 40.770 41.670 -0.900
RESID 61 (L): H 7.597 7.597 7.602 -0.005
RESID 62 (D): N 115.773 115.773 117.451 -1.678
RESID 62 (D): HA 4.487 4.487 4.407 0.080
RESID 62 (D): C 178.871 178.871 178.133 0.738
RESID 62 (D): CA 56.121 56.121 56.485 -0.364
RESID 62 (D): CB 41.826 41.826 40.866 0.960
RESID 62 (D): H 7.509 7.509 7.572 -0.063
RESID 63 (E): N 119.120 119.120 119.811 -0.691
RESID 63 (E): HA 4.131 4.131 4.105 0.026
RESID 63 (E): C 176.937 176.937 178.362 -1.425
RESID 63 (E): CA 58.053 58.053 58.382 -0.328
RESID 63 (E): CB 30.119 30.119 29.859 0.260
RESID 63 (E): H 8.068 8.068 8.322 -0.254
RESID 64 (N): N 117.779 117.779 117.562 0.217
RESID 64 (N): HA 5.122 5.122 4.568 0.554
RESID 64 (N): C 176.299 176.299 176.958 -0.659
RESID 64 (N): CA 52.221 52.221 54.801 -2.580
RESID 64 (N): CB 38.943 38.943 39.050 -0.107
RESID 64 (N): H 7.719 7.719 7.882 -0.163
RESID 65 (G): N 106.860 106.860 107.700 -0.840
RESID 65 (G): C 174.113 174.113 173.612 0.501
RESID 65 (G): CA 47.965 47.965 46.171 1.794
RESID 65 (G): H 7.705 7.705 8.943 -1.238
RESID 66 (D): N 115.761 115.761 116.138 -0.377
RESID 66 (D): HA 4.837 4.837 4.670 0.167
RESID 66 (D): C 177.865 177.865 175.972 1.893
RESID 66 (D): CA 54.199 54.199 53.713 0.486
RESID 66 (D): CB 40.784 40.784 40.259 0.525
RESID 66 (D): H 8.266 8.266 8.032 0.234
RESID 67 (G): N 109.034 109.034 108.889 0.145
RESID 67 (G): C 172.364 172.364 172.979 -0.615
RESID 67 (G): CA 45.136 45.136 43.815 1.321
RESID 67 (G): H 8.237 8.237 8.156 0.081
RESID 68 (E): N 117.964 117.964 117.935 0.029
RESID 68 (E): HA 5.169 5.169 5.099 0.070
RESID 68 (E): C 176.201 176.201 175.100 1.101
RESID 68 (E): CA 55.328 55.328 55.020 0.308
RESID 68 (E): CB 33.900 33.900 34.245 -0.345
RESID 68 (E): H 8.415 8.415 8.152 0.263
RESID 69 (V): N 116.232 116.232 115.731 0.501
RESID 69 (V): HA 4.901 4.901 4.638 0.263
RESID 69 (V): C 174.378 174.378 174.922 -0.544
RESID 69 (V): CA 59.551 59.551 59.817 -0.266
RESID 69 (V): CB 35.098 35.098 35.066 0.032
RESID 69 (V): H 9.134 9.134 8.939 0.195
RESID 70 (D): N 121.337 121.337 123.360 -2.023
RESID 70 (D): HA 5.531 5.531 4.776 0.755
RESID 70 (D): C 176.081 176.081 176.031 0.050
RESID 70 (D): CA 51.315 51.315 55.448 -4.133
RESID 70 (D): CB 42.873 42.873 42.394 0.479
RESID 70 (D): H 8.233 8.233 8.397 -0.164
RESID 71 (F): N 119.131 119.131 118.501 0.630
RESID 71 (F): HA 3.449 3.449 4.577 -1.128
RESID 71 (F): C 176.693 176.693 175.188 1.505
RESID 71 (F): CA 61.576 61.576 59.308 2.268
RESID 71 (F): CB 40.468 40.468 41.194 -0.726
RESID 71 (F): H 9.370 9.370 7.559 1.811
RESID 72 (Q): N 116.462 116.462 119.811 -3.349
RESID 72 (Q): HA 3.438 3.438 3.818 -0.380
RESID 72 (Q): C 177.396 177.396 177.745 -0.349
RESID 72 (Q): CA 60.767 60.767 59.391 1.376
RESID 72 (Q): CB 28.783 28.783 28.795 -0.012
RESID 72 (Q): H 8.096 8.096 8.133 -0.037
RESID 73 (E): N 119.541 119.541 118.759 0.782
RESID 73 (E): HA 3.987 3.987 4.094 -0.107
RESID 73 (E): C 178.861 178.861 178.762 0.099
RESID 73 (E): CA 59.279 59.279 59.100 0.179
RESID 73 (E): CB 30.306 30.306 29.068 1.238
RESID 73 (E): H 8.139 8.139 8.526 -0.387
RESID 74 (Y): N 122.065 122.065 119.987 2.078
RESID 74 (Y): HA 4.322 4.322 4.296 0.026
RESID 74 (Y): C 175.562 175.562 176.697 -1.135
RESID 74 (Y): CA 60.327 60.327 60.950 -0.623
RESID 74 (Y): CB 36.867 36.867 38.529 -1.662
RESID 74 (Y): H 8.157 8.157 7.637 0.520
RESID 75 (V): N 119.872 119.872 115.847 4.025
RESID 75 (V): HA 2.670 2.670 3.101 -0.431
RESID 75 (V): C 177.425 177.425 177.540 -0.115
RESID 75 (V): CA 67.001 67.001 65.409 1.592
RESID 75 (V): CB 30.701 30.701 30.875 -0.174
RESID 75 (V): H 7.915 7.915 7.521 0.394
RESID 76 (V): N 119.169 119.169 120.780 -1.611
RESID 76 (V): HA 3.350 3.350 3.540 -0.190
RESID 76 (V): C 178.933 178.933 178.071 0.862
RESID 76 (V): CA 66.800 66.800 66.401 0.399
RESID 76 (V): CB 31.600 31.600 30.917 0.683
RESID 76 (V): H 7.545 7.545 7.330 0.215
RESID 77 (L): N 121.356 121.356 119.300 2.056
RESID 77 (L): HA 4.179 4.179 3.889 0.290
RESID 77 (L): C 179.226 179.226 178.899 0.327
RESID 77 (L): CA 58.273 58.273 58.020 0.253
RESID 77 (L): CB 41.992 41.992 41.141 0.852
RESID 77 (L): H 7.789 7.789 7.264 0.525
RESID 78 (V): N 119.358 119.358 118.026 1.332
RESID 78 (V): HA 3.453 3.453 3.407 0.046
RESID 78 (V): C 180.653 180.653 177.928 2.725
RESID 78 (V): CA 67.253 67.253 66.792 0.461
RESID 78 (V): CB 31.392 31.392 31.060 0.332
RESID 78 (V): H 8.350 8.350 7.167 1.183
RESID 79 (A): N 125.018 125.018 118.963 6.055
RESID 79 (A): HA 4.038 4.038 4.118 -0.080
RESID 79 (A): C 178.321 178.321 178.695 -0.374
RESID 79 (A): CA 56.081 56.081 53.821 2.260
RESID 79 (A): CB 18.289 18.289 17.997 0.292
RESID 79 (A): H 9.009 9.009 7.729 1.280
RESID 80 (A): N 121.933 121.933 123.534 -1.601
RESID 80 (A): HA 4.003 4.003 4.030 -0.027
RESID 80 (A): C 181.548 181.548 179.254 2.294
RESID 80 (A): CA 55.419 55.419 54.901 0.518
RESID 80 (A): CB 17.669 17.669 18.200 -0.531
RESID 80 (A): H 8.311 8.311 7.845 0.466
RESID 81 (L): N 117.563 117.563 114.289 3.274
RESID 81 (L): HA 4.033 4.033 4.037 -0.004
RESID 81 (L): C 178.536 178.536 178.451 0.085
RESID 81 (L): CA 57.663 57.663 56.952 0.711
RESID 81 (L): CB 41.953 41.953 41.224 0.729
RESID 81 (L): H 8.056 8.056 7.547 0.509
RESID 82 (T): N 117.473 117.473 116.014 1.459
RESID 82 (T): HA 3.669 3.669 3.215 0.454
RESID 82 (T): C 176.658 176.658 176.082 0.576
RESID 82 (T): CA 68.836 68.836 66.224 2.612
RESID 82 (T): CB 67.515 67.515 68.241 -0.726
RESID 82 (T): H 8.299 8.299 7.187 1.112
RESID 83 (V): N 121.111 121.111 120.762 0.349
RESID 83 (V): HA 3.126 3.126 3.614 -0.488
RESID 83 (V): C 176.323 176.323 177.060 -0.737
RESID 83 (V): CA 65.247 65.247 65.412 -0.165
RESID 83 (V): CB 31.022 31.022 31.585 -0.563
RESID 83 (V): H 7.953 7.953 7.482 0.471
RESID 84 (A): N 117.068 117.068 120.690 -3.622
RESID 84 (A): HA 4.573 4.573 4.072 0.501
RESID 84 (A): C 177.919 177.919 177.346 0.573
RESID 84 (A): CA 54.020 54.020 54.491 -0.471
RESID 84 (A): CB 20.943 20.943 18.714 2.229
RESID 84 (A): H 7.105 7.105 7.343 -0.238
RESID 85 (C): N 112.195 112.195 111.932 0.263
RESID 85 (C): HA 4.540 4.540 4.652 -0.112
RESID 85 (C): C 173.282 173.282 174.779 -1.497
RESID 85 (C): CA 60.342 60.342 58.208 2.134
RESID 85 (C): CB 32.440 32.440 29.354 3.086
RESID 85 (C): H 7.371 7.371 7.687 -0.316
RESID 86 (N): N 118.815 118.815 121.374 -2.559
RESID 86 (N): HA 4.497 4.497 4.702 -0.205
RESID 86 (N): CA 54.737 54.737 55.518 -0.781
RESID 86 (N): CB 42.130 42.130 38.655 3.475
RESID 86 (N): H 8.347 8.347 8.194 0.153
RESID 87 (N): HA 4.325 4.325 4.542 -0.217
RESID 87 (N): C 176.216 176.216 174.741 1.475
RESID 87 (N): CA 56.570 56.570 53.826 2.744
RESID 87 (N): CB 38.479 38.479 37.054 1.425
RESID 88 (F): N 120.522 120.522 119.978 0.544
RESID 88 (F): HA 4.097 4.097 4.402 -0.305
RESID 88 (F): C 176.803 176.803 175.644 1.159
RESID 88 (F): CA 61.023 61.023 60.626 0.397
RESID 88 (F): CB 39.682 39.682 39.661 0.021
RESID 88 (F): H 8.642 8.642 8.794 -0.152
RESID 89 (F): N 112.727 112.727 117.438 -4.711
RESID 89 (F): HA 3.803 3.803 4.815 -1.012
RESID 89 (F): C 173.691 173.691 174.606 -0.915
RESID 89 (F): CA 59.208 59.208 57.422 1.786
RESID 89 (F): CB 39.029 39.029 40.497 -1.468
RESID 89 (F): H 7.408 7.408 8.208 -0.800
RESID 90 (W): N 118.731 118.731 123.221 -4.490
RESID 90 (W): HA 4.590 4.590 4.412 0.178
RESID 90 (W): C 175.269 175.269 175.661 -0.392
RESID 90 (W): CA 56.840 56.840 58.583 -1.743
RESID 90 (W): CB 31.400 31.400 27.372 4.028
RESID 90 (W): H 7.359 7.359 8.347 -0.988
RESID 91 (E): N 121.302 121.302 119.620 1.682
RESID 91 (E): HA 4.342 4.342 3.783 0.559
RESID 91 (E): C 176.081 176.081 175.846 0.235
RESID 91 (E): CA 56.857 56.857 56.947 -0.090
RESID 91 (E): CB 30.548 30.548 29.140 1.407
RESID 91 (E): H 7.766 7.766 8.030 -0.264
RESID 92 (N): N 120.522 120.522 119.858 0.664
RESID 92 (N): HA 4.767 4.767 4.376 0.391
RESID 92 (N): C 174.283 174.283 175.530 -1.247
RESID 92 (N): CA 53.407 53.407 55.072 -1.665
RESID 92 (N): CB 39.276 39.276 38.489 0.787
RESID 92 (N): H 8.462 8.462 8.492 -0.030
N HA C CA CB H
RESID 3 (E): 1.374 0.039 0.984 2.198 -0.565 0.371
RESID 4 (L): -0.188 0.031 0.045 0.081 1.161 1.148
RESID 5 (E): 0.702 -0.711 0.201 0.379 -0.338 -0.284
RESID 6 (T): 3.867 -0.313 0.558 1.567 -0.134 0.829
RESID 7 (A): 0.704 0.211 0.321 0.679 -0.075 -0.311
RESID 8 (M): 0.031 0.319 1.215 0.359 -2.409 0.373
RESID 9 (E): -0.599 0.069 0.127 1.156 -0.339 0.776
RESID 10 (T): 2.347 -0.074 -0.693 0.627 -0.908 -0.022
RESID 11 (L): -1.258 -0.301 2.671 2.216 -0.226 0.951
RESID 12 (I): 0.678 -0.049 -1.331 2.340 1.488 -0.086
RESID 13 (N): 2.262 -0.175 0.838 0.076 -0.181 0.490
RESID 14 (V): 1.301 0.222 -0.281 0.592 -0.028 1.369
RESID 15 (F): -1.213 -0.211 0.728 0.675 0.695 -1.164
RESID 16 (H): 0.931 0.599 0.589 -2.991 0.793 1.161
RESID 17 (A): -0.544 -0.167 -0.513 -0.125 -0.549 0.819
RESID 18 (H): -2.802 -0.149 ----- -0.455 1.998 -0.361
RESID 19 (S): 4.579 -0.030 -0.237 0.167 -1.226 1.562
RESID 20 (G): -2.226 ----- -0.376 -0.662 ----- 0.280
RESID 21 (K): -1.724 -0.055 -0.343 -0.180 0.172 -0.259
RESID 22 (E): 1.370 -0.076 0.695 0.338 -2.018 -0.139
RESID 23 (G): 0.422 ----- 1.077 1.450 ----- 0.013
RESID 24 (D): 3.252 -0.141 0.589 0.190 1.155 -0.015
RESID 25 (K): 2.201 0.145 -3.017 -1.958 0.144 -0.074
RESID 26 (Y): 0.085 0.638 -0.892 -3.345 0.339 0.549
RESID 27 (K): 0.493 0.753 -1.925 -0.884 3.638 0.116
RESID 28 (L): -1.571 0.115 0.734 -0.773 0.262 0.211
RESID 29 (S): -0.410 0.394 0.815 -0.702 0.375 0.114
RESID 30 (K): 4.065 -0.508 0.510 3.593 -0.526 0.354
RESID 31 (K): -0.476 0.086 0.448 0.253 0.168 1.258
RESID 32 (Q): 1.557 -0.048 1.384 -0.215 0.321 0.302
RESID 33 (L): 1.652 0.058 -1.328 -1.153 -0.316 0.786
RESID 34 (K): 2.302 -0.308 -1.195 1.422 -0.090 0.309
RESID 35 (E): -1.179 -0.037 0.182 0.214 -0.382 -0.149
RESID 36 (L): 3.575 -0.410 0.185 1.424 1.248 -0.308
RESID 37 (L): -0.420 -0.123 -1.271 -0.051 0.181 -0.179
RESID 38 (Q): -3.164 -0.571 -0.592 0.537 0.194 0.132
RESID 39 (T): -3.872 0.149 1.165 -0.463 0.795 0.119
RESID 40 (E): -1.562 0.187 0.315 -0.432 -1.045 0.610
RESID 41 (L): -2.894 0.433 1.799 -1.081 -0.214 -0.688
RESID 42 (S): -6.441 -0.647 2.224 3.871 -0.072 -2.009
RESID 43 (G): 4.777 ----- 2.424 1.778 ----- 0.818
RESID 44 (F): 3.127 0.383 0.815 -2.392 -2.532 0.257
RESID 45 (L): 3.819 -0.114 2.001 1.928 0.466 0.724
RESID 46 (D): -1.917 0.113 0.209 0.860 0.083 -0.364
RESID 47 (A): 2.324 -0.069 0.324 -1.122 -1.027 0.479
RESID 48 (Q): -3.636 -0.044 -0.172 0.957 1.938 -0.947
RESID 49 (K): -3.947 -0.162 -0.737 -0.654 -1.860 -0.754
RESID 50 (D): -0.381 0.118 -0.873 -2.774 -1.831 -0.354
RESID 51 (V): 4.092 -0.285 1.640 1.369 -0.736 -0.237
RESID 52 (D): -2.343 -0.003 -0.068 -0.428 1.165 -0.542
RESID 53 (A): 0.987 -0.101 1.344 -0.294 0.512 -0.800
RESID 54 (V): 1.113 -0.384 0.389 1.727 0.477 -0.352
RESID 55 (D): -1.044 -0.240 0.509 1.077 0.532 -0.074
RESID 56 (K): -3.066 0.030 0.826 -0.071 0.118 -0.240
RESID 57 (V): 0.589 0.011 0.603 0.667 0.746 -0.035
RESID 58 (M): -1.609 -0.003 0.269 -1.287 -0.993 0.949
RESID 59 (K): -0.833 0.136 0.800 -0.397 0.660 0.188
RESID 60 (E): -0.259 0.019 0.528 0.415 -0.725 -0.216
RESID 61 (L): -1.519 -0.029 -0.853 -0.971 -0.900 -0.005
RESID 62 (D): -1.678 0.080 0.738 -0.364 0.960 -0.063
RESID 63 (E): -0.691 0.026 -1.425 -0.328 0.260 -0.254
RESID 64 (N): 0.217 0.554 -0.659 -2.580 -0.107 -0.163
RESID 65 (G): -0.840 ----- 0.501 1.794 ----- -1.238
RESID 66 (D): -0.377 0.167 1.893 0.486 0.525 0.234
RESID 67 (G): 0.145 ----- -0.615 1.321 ----- 0.081
RESID 68 (E): 0.029 0.070 1.101 0.308 -0.345 0.263
RESID 69 (V): 0.501 0.263 -0.544 -0.266 0.032 0.195
RESID 70 (D): -2.023 0.755 0.050 -4.133 0.479 -0.164
RESID 71 (F): 0.630 -1.128 1.505 2.268 -0.726 1.811
RESID 72 (Q): -3.349 -0.380 -0.349 1.376 -0.012 -0.037
RESID 73 (E): 0.782 -0.107 0.099 0.179 1.238 -0.387
RESID 74 (Y): 2.078 0.026 -1.135 -0.623 -1.662 0.520
RESID 75 (V): 4.025 -0.431 -0.115 1.592 -0.174 0.394
RESID 76 (V): -1.611 -0.190 0.862 0.399 0.683 0.215
RESID 77 (L): 2.056 0.290 0.327 0.253 0.852 0.525
RESID 78 (V): 1.332 0.046 2.725 0.461 0.332 1.183
RESID 79 (A): 6.055 -0.080 -0.374 2.260 0.292 1.280
RESID 80 (A): -1.601 -0.027 2.294 0.518 -0.531 0.466
RESID 81 (L): 3.274 -0.004 0.085 0.711 0.729 0.509
RESID 82 (T): 1.459 0.454 0.576 2.612 -0.726 1.112
RESID 83 (V): 0.349 -0.488 -0.737 -0.165 -0.563 0.471
RESID 84 (A): -3.622 0.501 0.573 -0.471 2.229 -0.238
RESID 85 (C): 0.263 -0.112 -1.497 2.134 3.086 -0.316
RESID 86 (N): -2.559 -0.205 ----- -0.781 3.475 0.153
RESID 87 (N): ----- -0.217 1.475 2.744 1.425 -----
RESID 88 (F): 0.544 -0.305 1.159 0.397 0.021 -0.152
RESID 89 (F): -4.711 -1.012 -0.915 1.786 -1.468 -0.800
RESID 90 (W): -4.490 0.178 -0.392 -1.743 4.028 -0.988
RESID 91 (E): 1.682 0.559 0.235 -0.090 1.407 -0.264
RESID 92 (N): 0.664 0.391 -1.247 -1.665 0.787 -0.030
DATA CS_STAT_INFO N RMS: 2.378 ppm Count: 90 Average Difference: -0.089 +/- 2.390 ppm
DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 96 Average Difference: -0.001 +/- 0.330 ppm
DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 89 Average Difference: -0.252 +/- 1.057 ppm
DATA CS_STAT_INFO CA RMS: 1.456 ppm Count: 91 Average Difference: -0.236 +/- 1.445 ppm
DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 86 Average Difference: -0.191 +/- 1.194 ppm
DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 90 Average Difference: -0.145 +/- 0.655 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 115.924 2.774
RESID 2 (S): HA 4.691 4.691 4.552 0.139
RESID 2 (S): C 175.496 175.496 175.842 -0.346
RESID 2 (S): CA 57.481 57.481 57.096 0.385
RESID 2 (S): CB 65.371 65.371 64.415 0.956
RESID 2 (S): H 9.211 9.211 7.827 1.384
RESID 3 (E): N 122.860 122.860 121.984 0.876
RESID 3 (E): HA 4.115 4.115 4.114 0.001
RESID 3 (E): C 179.171 179.171 178.043 1.128
RESID 3 (E): CA 60.757 60.757 58.797 1.960
RESID 3 (E): CB 29.039 29.039 29.533 -0.494
RESID 3 (E): H 9.205 9.205 9.022 0.183
RESID 4 (L): N 120.718 120.718 119.334 1.384
RESID 4 (L): HA 4.036 4.036 4.220 -0.184
RESID 4 (L): C 178.360 178.360 177.873 0.487
RESID 4 (L): CA 57.911 57.911 57.067 0.844
RESID 4 (L): CB 42.362 42.362 42.232 0.130
RESID 4 (L): H 8.854 8.854 7.447 1.407
RESID 5 (E): N 118.542 118.542 118.900 -0.358
RESID 5 (E): HA 3.255 3.255 4.024 -0.769
RESID 5 (E): C 179.204 179.204 178.934 0.270
RESID 5 (E): CA 59.817 59.817 59.400 0.417
RESID 5 (E): CB 29.203 29.203 29.352 -0.149
RESID 5 (E): H 7.791 7.791 7.766 0.025
RESID 6 (T): N 115.783 115.783 114.112 1.671
RESID 6 (T): HA 4.017 4.017 4.148 -0.131
RESID 6 (T): C 176.807 176.807 176.019 0.788
RESID 6 (T): CA 66.668 66.668 64.698 1.970
RESID 6 (T): CB 68.763 68.763 68.634 0.129
RESID 6 (T): H 8.371 8.371 7.616 0.755
RESID 7 (A): N 125.707 125.707 124.893 0.814
RESID 7 (A): HA 4.272 4.272 4.044 0.228
RESID 7 (A): C 179.856 179.856 179.616 0.240
RESID 7 (A): CA 55.702 55.702 55.324 0.378
RESID 7 (A): CB 18.230 18.230 18.098 0.132
RESID 7 (A): H 8.267 8.267 7.452 0.815
RESID 8 (M): N 115.222 115.222 116.889 -1.667
RESID 8 (M): HA 4.858 4.858 4.340 0.518
RESID 8 (M): C 179.635 179.635 178.713 0.922
RESID 8 (M): CA 56.669 56.669 58.033 -1.364
RESID 8 (M): CB 29.136 29.136 31.865 -2.729
RESID 8 (M): H 8.106 8.106 7.691 0.415
RESID 9 (E): N 120.456 120.456 119.274 1.182
RESID 9 (E): HA 4.115 4.115 4.102 0.013
RESID 9 (E): C 179.531 179.531 179.369 0.162
RESID 9 (E): CA 60.631 60.631 59.462 1.169
RESID 9 (E): CB 28.977 28.977 29.078 -0.101
RESID 9 (E): H 8.658 8.658 7.785 0.873
RESID 10 (T): N 118.547 118.547 116.983 1.564
RESID 10 (T): HA 4.116 4.116 4.209 -0.093
RESID 10 (T): C 175.942 175.942 176.302 -0.360
RESID 10 (T): CA 67.521 67.521 66.443 1.078
RESID 10 (T): CB 67.933 67.933 68.767 -0.834
RESID 10 (T): H 8.417 8.417 7.861 0.556
RESID 11 (L): N 121.715 121.715 122.842 -1.127
RESID 11 (L): HA 4.067 4.067 4.248 -0.181
RESID 11 (L): C 181.784 181.784 179.014 2.770
RESID 11 (L): CA 60.443 60.443 58.637 1.806
RESID 11 (L): CB 41.993 41.993 42.221 -0.228
RESID 11 (L): H 8.324 8.324 7.660 0.664
RESID 12 (I): N 121.081 121.081 118.583 2.498
RESID 12 (I): HA 3.564 3.564 3.971 -0.407
RESID 12 (I): C 176.221 176.221 176.761 -0.540
RESID 12 (I): CA 66.178 66.178 63.923 2.255
RESID 12 (I): CB 38.395 38.395 38.081 0.314
RESID 12 (I): H 8.419 8.419 8.597 -0.178
RESID 13 (N): N 120.254 120.254 119.095 1.159
RESID 13 (N): HA 4.370 4.370 4.673 -0.303
RESID 13 (N): C 179.124 179.124 177.501 1.623
RESID 13 (N): CA 56.615 56.615 56.124 0.491
RESID 13 (N): CB 38.155 38.155 38.193 -0.038
RESID 13 (N): H 8.593 8.593 7.880 0.713
RESID 14 (V): N 121.599 121.599 116.247 5.352
RESID 14 (V): HA 3.856 3.856 3.737 0.119
RESID 14 (V): C 177.155 177.155 177.083 0.072
RESID 14 (V): CA 66.705 66.705 65.172 1.533
RESID 14 (V): CB 31.884 31.884 30.868 1.016
RESID 14 (V): H 8.838 8.838 7.262 1.576
RESID 15 (F): N 120.139 120.139 123.344 -3.205
RESID 15 (F): HA 3.599 3.599 3.801 -0.202
RESID 15 (F): C 177.601 177.601 176.619 0.982
RESID 15 (F): CA 62.399 62.399 62.734 -0.335
RESID 15 (F): CB 39.632 39.632 39.038 0.594
RESID 15 (F): H 7.456 7.456 7.479 -0.023
RESID 16 (H): N 118.175 118.175 117.680 0.495
RESID 16 (H): HA 5.143 5.143 4.286 0.857
RESID 16 (H): C 177.972 177.972 177.241 0.731
RESID 16 (H): CA 55.795 55.795 58.179 -2.384
RESID 16 (H): CB 30.327 30.327 28.398 1.929
RESID 16 (H): H 9.137 9.137 8.446 0.691
RESID 17 (A): N 121.734 121.734 122.322 -0.588
RESID 17 (A): HA 3.820 3.820 4.067 -0.247
RESID 17 (A): C 178.713 178.713 179.502 -0.789
RESID 17 (A): CA 54.617 54.617 54.497 0.120
RESID 17 (A): CB 17.700 17.700 17.839 -0.139
RESID 17 (A): H 8.133 8.133 6.849 1.284
RESID 18 (H): N 113.408 113.408 116.854 -3.446
RESID 18 (H): HA 4.320 4.320 4.282 0.038
RESID 18 (H): CA 57.837 57.837 59.139 -1.302
RESID 18 (H): CB 32.648 32.648 29.764 2.884
RESID 18 (H): H 7.286 7.286 8.193 -0.907
RESID 19 (S): N 120.877 120.877 116.479 4.398
RESID 19 (S): HA 4.124 4.124 4.012 0.112
RESID 19 (S): C 176.676 176.676 176.958 -0.282
RESID 19 (S): CA 60.979 60.979 61.211 -0.232
RESID 19 (S): CB 61.813 61.813 62.706 -0.893
RESID 19 (S): H 9.322 9.322 8.661 0.661
RESID 20 (G): N 107.206 107.206 109.905 -2.699
RESID 20 (G): C 174.913 174.913 174.538 0.375
RESID 20 (G): CA 45.281 45.281 45.489 -0.208
RESID 20 (G): H 8.233 8.233 7.787 0.446
RESID 21 (K): N 118.717 118.717 120.535 -1.818
RESID 21 (K): HA 4.041 4.041 4.182 -0.141
RESID 21 (K): C 176.623 176.623 176.319 0.304
RESID 21 (K): CA 58.185 58.185 56.384 1.801
RESID 21 (K): CB 33.157 33.157 32.896 0.261
RESID 21 (K): H 7.333 7.333 7.447 -0.114
RESID 22 (E): N 116.257 116.257 119.214 -2.957
RESID 22 (E): HA 4.441 4.441 3.968 0.473
RESID 22 (E): C 175.554 175.554 177.166 -1.612
RESID 22 (E): CA 55.488 55.488 57.475 -1.987
RESID 22 (E): CB 31.892 31.892 29.671 2.221
RESID 22 (E): H 7.603 7.603 8.379 -0.776
RESID 23 (G): N 108.614 108.614 110.550 -1.936
RESID 23 (G): C 173.976 173.976 173.643 0.333
RESID 23 (G): CA 46.024 46.024 44.296 1.728
RESID 23 (G): H 8.261 8.261 8.411 -0.150
RESID 24 (D): N 124.252 124.252 122.982 1.270
RESID 24 (D): HA 4.559 4.559 4.688 -0.129
RESID 24 (D): C 177.376 177.376 176.800 0.576
RESID 24 (D): CA 53.824 53.824 54.452 -0.628
RESID 24 (D): CB 42.692 42.692 40.717 1.976
RESID 24 (D): H 8.313 8.313 8.563 -0.250
RESID 25 (K): N 125.006 125.006 121.114 3.892
RESID 25 (K): HA 4.137 4.137 4.076 0.061
RESID 25 (K): C 175.980 175.980 176.088 -0.108
RESID 25 (K): CA 57.436 57.436 57.716 -0.280
RESID 25 (K): CB 32.345 32.345 32.428 -0.083
RESID 25 (K): H 8.327 8.327 8.273 0.054
RESID 26 (Y): N 117.300 117.300 118.603 -1.303
RESID 26 (Y): HA 5.086 5.086 4.391 0.695
RESID 26 (Y): C 175.592 175.592 176.225 -0.633
RESID 26 (Y): CA 57.552 57.552 60.117 -2.565
RESID 26 (Y): CB 38.052 38.052 38.426 -0.374
RESID 26 (Y): H 8.490 8.490 8.013 0.477
RESID 27 (K): N 117.820 117.820 116.731 1.089
RESID 27 (K): HA 5.503 5.503 4.807 0.696
RESID 27 (K): C 174.259 174.259 175.268 -1.009
RESID 27 (K): CA 54.094 54.094 54.536 -0.442
RESID 27 (K): CB 37.626 37.626 35.359 2.267
RESID 27 (K): H 7.793 7.793 7.629 0.164
RESID 28 (L): N 120.282 120.282 122.159 -1.877
RESID 28 (L): HA 4.748 4.748 4.584 0.164
RESID 28 (L): C 176.038 176.038 175.792 0.246
RESID 28 (L): CA 53.042 53.042 53.705 -0.663
RESID 28 (L): CB 46.382 46.382 45.823 0.559
RESID 28 (L): H 8.692 8.692 8.324 0.368
RESID 29 (S): N 119.669 119.669 118.347 1.322
RESID 29 (S): HA 5.121 5.121 4.646 0.475
RESID 29 (S): C 175.936 175.936 175.237 0.699
RESID 29 (S): CA 57.760 57.760 58.369 -0.609
RESID 29 (S): CB 64.689 64.689 63.958 0.731
RESID 29 (S): H 8.797 8.797 8.725 0.072
RESID 30 (K): N 124.194 124.194 120.963 3.231
RESID 30 (K): HA 3.861 3.861 4.387 -0.526
RESID 30 (K): C 178.523 178.523 178.469 0.054
RESID 30 (K): CA 61.591 61.591 58.682 2.909
RESID 30 (K): CB 32.004 32.004 32.866 -0.862
RESID 30 (K): H 8.842 8.842 8.544 0.298
RESID 31 (K): N 119.922 119.922 119.763 0.159
RESID 31 (K): HA 4.157 4.157 3.937 0.220
RESID 31 (K): C 179.293 179.293 178.892 0.401
RESID 31 (K): CA 59.426 59.426 59.726 -0.300
RESID 31 (K): CB 32.586 32.586 31.885 0.701
RESID 31 (K): H 8.786 8.786 8.521 0.265
RESID 32 (Q): N 119.859 119.859 117.256 2.603
RESID 32 (Q): HA 4.117 4.117 4.075 0.042
RESID 32 (Q): C 179.272 179.272 178.130 1.142
RESID 32 (Q): CA 58.178 58.178 58.405 -0.227
RESID 32 (Q): CB 28.820 28.820 28.177 0.643
RESID 32 (Q): H 7.769 7.769 8.066 -0.297
RESID 33 (L): N 122.146 122.146 121.591 0.555
RESID 33 (L): HA 4.045 4.045 3.916 0.129
RESID 33 (L): C 177.408 177.408 178.207 -0.799
RESID 33 (L): CA 57.335 57.335 58.333 -0.998
RESID 33 (L): CB 40.547 40.547 41.759 -1.212
RESID 33 (L): H 8.918 8.918 7.690 1.228
RESID 34 (K): N 120.726 120.726 117.844 2.882
RESID 34 (K): HA 3.626 3.626 3.942 -0.316
RESID 34 (K): C 177.675 177.675 178.811 -1.136
RESID 34 (K): CA 60.985 60.985 59.505 1.480
RESID 34 (K): CB 32.000 32.000 32.166 -0.166
RESID 34 (K): H 8.423 8.423 7.676 0.747
RESID 35 (E): N 116.999 116.999 119.320 -2.321
RESID 35 (E): HA 4.070 4.070 4.078 -0.008
RESID 35 (E): C 179.003 179.003 178.983 0.020
RESID 35 (E): CA 59.502 59.502 59.227 0.275
RESID 35 (E): CB 29.395 29.395 29.848 -0.453
RESID 35 (E): H 7.186 7.186 7.449 -0.263
RESID 36 (L): N 122.908 122.908 118.320 4.588
RESID 36 (L): HA 3.713 3.713 4.200 -0.487
RESID 36 (L): C 178.810 178.810 178.724 0.086
RESID 36 (L): CA 59.433 59.433 57.904 1.529
RESID 36 (L): CB 42.303 42.303 40.924 1.379
RESID 36 (L): H 8.141 8.141 8.347 -0.206
RESID 37 (L): N 119.746 119.746 120.232 -0.486
RESID 37 (L): HA 3.689 3.689 3.917 -0.228
RESID 37 (L): C 178.128 178.128 179.504 -1.376
RESID 37 (L): CA 58.416 58.416 58.289 0.127
RESID 37 (L): CB 41.523 41.523 41.334 0.188
RESID 37 (L): H 8.772 8.772 8.465 0.307
RESID 38 (Q): N 113.312 113.312 116.283 -2.971
RESID 38 (Q): HA 3.767 3.767 4.106 -0.339
RESID 38 (Q): C 177.536 177.536 177.682 -0.146
RESID 38 (Q): CA 58.786 58.786 58.457 0.329
RESID 38 (Q): CB 29.014 29.014 28.863 0.151
RESID 38 (Q): H 8.082 8.082 8.030 0.052
RESID 39 (T): N 109.779 109.779 113.069 -3.290
RESID 39 (T): HA 4.312 4.312 4.207 0.105
RESID 39 (T): C 176.802 176.802 175.956 0.846
RESID 39 (T): CA 64.576 64.576 64.669 -0.094
RESID 39 (T): CB 69.847 69.847 69.102 0.745
RESID 39 (T): H 7.683 7.683 7.431 0.252
RESID 40 (E): N 118.440 118.440 120.705 -2.265
RESID 40 (E): HA 4.716 4.716 4.323 0.393
RESID 40 (E): C 177.106 177.106 178.089 -0.983
RESID 40 (E): CA 56.922 56.922 58.419 -1.496
RESID 40 (E): CB 30.262 30.262 30.226 0.036
RESID 40 (E): H 8.971 8.971 8.636 0.335
RESID 41 (L): N 119.219 119.219 118.775 0.444
RESID 41 (L): HA 5.128 5.128 4.434 0.694
RESID 41 (L): C 177.669 177.669 177.883 -0.214
RESID 41 (L): CA 53.300 53.300 55.766 -2.466
RESID 41 (L): CB 42.208 42.208 43.077 -0.869
RESID 41 (L): H 7.733 7.733 7.921 -0.188
RESID 42 (S): N 112.897 112.897 112.915 -0.018
RESID 42 (S): HA 3.880 3.880 4.076 -0.196
RESID 42 (S): C 176.429 176.429 174.468 1.961
RESID 42 (S): CA 61.867 61.867 59.329 2.538
RESID 42 (S): CB 62.864 62.864 62.432 0.432
RESID 42 (S): H 6.915 6.915 8.078 -1.163
RESID 43 (G): N 114.357 114.357 106.256 8.101
RESID 43 (G): C 178.051 178.051 175.221 2.830
RESID 43 (G): CA 46.844 46.844 45.278 1.566
RESID 43 (G): H 9.244 9.244 8.195 1.049
RESID 44 (F): N 124.297 124.297 121.670 2.627
RESID 44 (F): HA 4.593 4.593 4.159 0.434
RESID 44 (F): C 178.168 178.168 177.228 0.940
RESID 44 (F): CA 57.510 57.510 61.104 -3.594
RESID 44 (F): CB 36.143 36.143 38.801 -2.658
RESID 44 (F): H 8.273 8.273 8.211 0.062
RESID 45 (L): N 116.097 116.097 113.288 2.809
RESID 45 (L): HA 4.176 4.176 4.143 0.033
RESID 45 (L): C 179.069 179.069 177.225 1.844
RESID 45 (L): CA 57.580 57.580 55.867 1.713
RESID 45 (L): CB 41.377 41.377 40.606 0.771
RESID 45 (L): H 8.559 8.559 8.072 0.487
RESID 46 (D): N 119.849 119.849 120.652 -0.803
RESID 46 (D): HA 4.713 4.713 4.621 0.092
RESID 46 (D): C 176.152 176.152 176.053 0.099
RESID 46 (D): CA 55.845 55.845 54.592 1.253
RESID 46 (D): CB 41.640 41.640 41.621 0.019
RESID 46 (D): H 7.707 7.707 8.236 -0.529
RESID 47 (A): N 124.027 124.027 121.635 2.392
RESID 47 (A): HA 4.608 4.608 4.678 -0.070
RESID 47 (A): C 176.271 176.271 175.339 0.932
RESID 47 (A): CA 50.721 50.721 52.524 -1.803
RESID 47 (A): CB 18.985 18.985 20.311 -1.326
RESID 47 (A): H 7.710 7.710 7.801 -0.091
RESID 48 (Q): N 117.138 117.138 121.790 -4.652
RESID 48 (Q): HA 4.115 4.115 4.302 -0.187
RESID 48 (Q): C 175.907 175.907 175.894 0.013
RESID 48 (Q): CA 57.074 57.074 55.411 1.663
RESID 48 (Q): CB 30.504 30.504 28.041 2.463
RESID 48 (Q): H 7.562 7.562 8.546 -0.984
RESID 49 (K): N 121.265 121.265 123.477 -2.212
RESID 49 (K): HA 4.149 4.149 4.257 -0.108
RESID 49 (K): C 176.157 176.157 176.909 -0.752
RESID 49 (K): CA 56.337 56.337 57.010 -0.673
RESID 49 (K): CB 31.231 31.231 33.037 -1.806
RESID 49 (K): H 7.974 7.974 8.366 -0.392
RESID 50 (D): N 119.019 119.019 121.465 -2.446
RESID 50 (D): HA 4.682 4.682 4.435 0.247
RESID 50 (D): C 175.466 175.466 176.968 -1.502
RESID 50 (D): CA 51.810 51.810 54.716 -2.906
RESID 50 (D): CB 39.955 39.955 41.231 -1.276
RESID 50 (D): H 7.523 7.523 8.130 -0.607
RESID 51 (V): N 121.906 121.906 124.797 -2.891
RESID 51 (V): HA 3.861 3.861 3.926 -0.065
RESID 51 (V): C 178.158 178.158 176.432 1.726
RESID 51 (V): CA 64.804 64.804 64.715 0.089
RESID 51 (V): CB 31.831 31.831 32.373 -0.542
RESID 51 (V): H 7.618 7.618 8.377 -0.759
RESID 52 (D): N 119.692 119.692 120.657 -0.965
RESID 52 (D): HA 4.359 4.359 4.351 0.008
RESID 52 (D): C 178.427 178.427 178.534 -0.107
RESID 52 (D): CA 57.359 57.359 57.638 -0.279
RESID 52 (D): CB 40.921 40.921 39.594 1.327
RESID 52 (D): H 8.081 8.081 8.596 -0.515
RESID 53 (A): N 122.046 122.046 121.620 0.426
RESID 53 (A): HA 4.020 4.020 4.153 -0.133
RESID 53 (A): C 180.602 180.602 179.472 1.130
RESID 53 (A): CA 54.730 54.730 54.784 -0.054
RESID 53 (A): CB 18.867 18.867 18.342 0.525
RESID 53 (A): H 7.538 7.538 8.264 -0.726
RESID 54 (V): N 117.817 117.817 117.801 0.016
RESID 54 (V): HA 3.350 3.350 3.686 -0.336
RESID 54 (V): C 177.718 177.718 177.815 -0.097
RESID 54 (V): CA 66.667 66.667 65.888 0.779
RESID 54 (V): CB 31.715 31.715 31.061 0.654
RESID 54 (V): H 7.286 7.286 7.489 -0.203
RESID 55 (D): N 119.601 119.601 120.801 -1.200
RESID 55 (D): HA 4.287 4.287 4.453 -0.166
RESID 55 (D): C 178.508 178.508 178.298 0.210
RESID 55 (D): CA 57.618 57.618 57.078 0.540
RESID 55 (D): CB 41.227 41.227 40.834 0.393
RESID 55 (D): H 8.456 8.456 8.304 0.152
RESID 56 (K): N 117.890 117.890 120.775 -2.885
RESID 56 (K): HA 3.935 3.935 3.972 -0.037
RESID 56 (K): C 179.509 179.509 178.873 0.636
RESID 56 (K): CA 59.889 59.889 59.818 0.071
RESID 56 (K): CB 32.520 32.520 32.477 0.043
RESID 56 (K): H 7.921 7.921 7.745 0.176
RESID 57 (V): N 119.196 119.196 119.626 -0.430
RESID 57 (V): HA 3.722 3.722 3.658 0.064
RESID 57 (V): C 177.928 177.928 177.910 0.018
RESID 57 (V): CA 66.218 66.218 66.155 0.063
RESID 57 (V): CB 32.331 32.331 31.954 0.377
RESID 57 (V): H 7.292 7.292 7.580 -0.288
RESID 58 (M): N 115.902 115.902 116.918 -1.016
RESID 58 (M): HA 4.128 4.128 4.141 -0.013
RESID 58 (M): C 178.952 178.952 178.195 0.757
RESID 58 (M): CA 57.582 57.582 57.005 0.577
RESID 58 (M): CB 31.511 31.511 31.556 -0.045
RESID 58 (M): H 8.313 8.313 7.590 0.723
RESID 59 (K): N 118.845 118.845 121.280 -2.435
RESID 59 (K): HA 4.072 4.072 3.953 0.119
RESID 59 (K): C 179.149 179.149 178.688 0.461
RESID 59 (K): CA 59.160 59.160 59.666 -0.506
RESID 59 (K): CB 32.545 32.545 32.367 0.178
RESID 59 (K): H 8.563 8.563 8.481 0.082
RESID 60 (E): N 119.868 119.868 118.887 0.981
RESID 60 (E): HA 4.032 4.032 4.012 0.020
RESID 60 (E): C 179.083 179.083 178.823 0.260
RESID 60 (E): CA 59.766 59.766 59.216 0.550
RESID 60 (E): CB 28.757 28.757 29.225 -0.468
RESID 60 (E): H 7.467 7.467 8.334 -0.867
RESID 61 (L): N 116.866 116.866 118.793 -1.927
RESID 61 (L): HA 3.967 3.967 4.063 -0.096
RESID 61 (L): C 177.870 177.870 177.829 0.041
RESID 61 (L): CA 57.251 57.251 58.104 -0.853
RESID 61 (L): CB 40.770 40.770 42.130 -1.360
RESID 61 (L): H 7.597 7.597 7.433 0.164
RESID 62 (D): N 115.773 115.773 118.124 -2.351
RESID 62 (D): HA 4.487 4.487 4.436 0.051
RESID 62 (D): C 178.871 178.871 179.520 -0.649
RESID 62 (D): CA 56.121 56.121 56.938 -0.817
RESID 62 (D): CB 41.826 41.826 40.256 1.570
RESID 62 (D): H 7.509 7.509 8.254 -0.745
RESID 63 (E): N 119.120 119.120 118.543 0.577
RESID 63 (E): HA 4.131 4.131 4.163 -0.032
RESID 63 (E): C 176.937 176.937 177.336 -0.399
RESID 63 (E): CA 58.053 58.053 58.177 -0.124
RESID 63 (E): CB 30.119 30.119 29.928 0.191
RESID 63 (E): H 8.068 8.068 8.279 -0.211
RESID 64 (N): N 117.779 117.779 116.932 0.847
RESID 64 (N): HA 5.122 5.122 4.841 0.281
RESID 64 (N): C 176.299 176.299 174.592 1.707
RESID 64 (N): CA 52.221 52.221 52.558 -0.337
RESID 64 (N): CB 38.943 38.943 38.956 -0.013
RESID 64 (N): H 7.719 7.719 7.667 0.052
RESID 65 (G): N 106.860 106.860 107.637 -0.777
RESID 65 (G): C 174.113 174.113 173.163 0.950
RESID 65 (G): CA 47.965 47.965 46.254 1.711
RESID 65 (G): H 7.705 7.705 7.630 0.075
RESID 66 (D): N 115.761 115.761 118.194 -2.433
RESID 66 (D): HA 4.837 4.837 4.784 0.053
RESID 66 (D): C 177.865 177.865 174.865 3.000
RESID 66 (D): CA 54.199 54.199 53.683 0.516
RESID 66 (D): CB 40.784 40.784 41.001 -0.217
RESID 66 (D): H 8.266 8.266 7.605 0.661
RESID 67 (G): N 109.034 109.034 110.091 -1.057
RESID 67 (G): C 172.364 172.364 171.919 0.445
RESID 67 (G): CA 45.136 45.136 45.446 -0.310
RESID 67 (G): H 8.237 8.237 7.903 0.334
RESID 68 (E): N 117.964 117.964 118.201 -0.237
RESID 68 (E): HA 5.169 5.169 5.094 0.075
RESID 68 (E): C 176.201 176.201 175.076 1.125
RESID 68 (E): CA 55.328 55.328 55.439 -0.111
RESID 68 (E): CB 33.900 33.900 34.199 -0.299
RESID 68 (E): H 8.415 8.415 8.288 0.127
RESID 69 (V): N 116.232 116.232 114.922 1.310
RESID 69 (V): HA 4.901 4.901 5.222 -0.321
RESID 69 (V): C 174.378 174.378 174.566 -0.188
RESID 69 (V): CA 59.551 59.551 59.344 0.207
RESID 69 (V): CB 35.098 35.098 35.578 -0.480
RESID 69 (V): H 9.134 9.134 8.872 0.262
RESID 70 (D): N 121.337 121.337 120.730 0.607
RESID 70 (D): HA 5.531 5.531 5.077 0.454
RESID 70 (D): C 176.081 176.081 176.760 -0.679
RESID 70 (D): CA 51.315 51.315 52.696 -1.381
RESID 70 (D): CB 42.873 42.873 42.059 0.814
RESID 70 (D): H 8.233 8.233 8.212 0.021
RESID 71 (F): N 119.131 119.131 119.407 -0.276
RESID 71 (F): HA 3.449 3.449 3.853 -0.404
RESID 71 (F): C 176.693 176.693 177.156 -0.463
RESID 71 (F): CA 61.576 61.576 62.308 -0.732
RESID 71 (F): CB 40.468 40.468 39.529 0.939
RESID 71 (F): H 9.370 9.370 8.617 0.753
RESID 72 (Q): N 116.462 116.462 117.726 -1.264
RESID 72 (Q): HA 3.438 3.438 3.773 -0.335
RESID 72 (Q): C 177.396 177.396 178.381 -0.985
RESID 72 (Q): CA 60.767 60.767 59.191 1.576
RESID 72 (Q): CB 28.783 28.783 28.453 0.330
RESID 72 (Q): H 8.096 8.096 8.397 -0.301
RESID 73 (E): N 119.541 119.541 118.678 0.863
RESID 73 (E): HA 3.987 3.987 4.077 -0.090
RESID 73 (E): C 178.861 178.861 178.900 -0.039
RESID 73 (E): CA 59.279 59.279 58.570 0.709
RESID 73 (E): CB 30.306 30.306 29.711 0.595
RESID 73 (E): H 8.139 8.139 9.302 -1.163
RESID 74 (Y): N 122.065 122.065 121.218 0.847
RESID 74 (Y): HA 4.322 4.322 4.311 0.011
RESID 74 (Y): C 175.562 175.562 176.918 -1.356
RESID 74 (Y): CA 60.327 60.327 61.295 -0.968
RESID 74 (Y): CB 36.867 36.867 39.019 -2.152
RESID 74 (Y): H 8.157 8.157 7.658 0.499
RESID 75 (V): N 119.872 119.872 117.531 2.341
RESID 75 (V): HA 2.670 2.670 3.125 -0.455
RESID 75 (V): C 177.425 177.425 177.350 0.075
RESID 75 (V): CA 67.001 67.001 65.942 1.059
RESID 75 (V): CB 30.701 30.701 30.939 -0.238
RESID 75 (V): H 7.915 7.915 8.075 -0.160
RESID 76 (V): N 119.169 119.169 119.540 -0.371
RESID 76 (V): HA 3.350 3.350 3.533 -0.183
RESID 76 (V): C 178.933 178.933 177.108 1.825
RESID 76 (V): CA 66.800 66.800 66.380 0.420
RESID 76 (V): CB 31.600 31.600 31.822 -0.222
RESID 76 (V): H 7.545 7.545 7.560 -0.015
RESID 77 (L): N 121.356 121.356 118.839 2.517
RESID 77 (L): HA 4.179 4.179 3.838 0.341
RESID 77 (L): C 179.226 179.226 178.724 0.502
RESID 77 (L): CA 58.273 58.273 57.793 0.480
RESID 77 (L): CB 41.992 41.992 41.547 0.445
RESID 77 (L): H 7.789 7.789 7.194 0.595
RESID 78 (V): N 119.358 119.358 118.730 0.628
RESID 78 (V): HA 3.453 3.453 3.495 -0.042
RESID 78 (V): C 180.653 180.653 177.660 2.993
RESID 78 (V): CA 67.253 67.253 66.068 1.185
RESID 78 (V): CB 31.392 31.392 30.878 0.514
RESID 78 (V): H 8.350 8.350 7.102 1.248
RESID 79 (A): N 125.018 125.018 120.659 4.359
RESID 79 (A): HA 4.038 4.038 3.943 0.095
RESID 79 (A): C 178.321 178.321 178.744 -0.423
RESID 79 (A): CA 56.081 56.081 54.884 1.197
RESID 79 (A): CB 18.289 18.289 17.876 0.413
RESID 79 (A): H 9.009 9.009 7.924 1.085
RESID 80 (A): N 121.933 121.933 122.308 -0.375
RESID 80 (A): HA 4.003 4.003 4.126 -0.123
RESID 80 (A): C 181.548 181.548 178.899 2.649
RESID 80 (A): CA 55.419 55.419 54.291 1.128
RESID 80 (A): CB 17.669 17.669 18.339 -0.670
RESID 80 (A): H 8.311 8.311 7.211 1.100
RESID 81 (L): N 117.563 117.563 118.046 -0.483
RESID 81 (L): HA 4.033 4.033 3.902 0.131
RESID 81 (L): C 178.536 178.536 178.333 0.203
RESID 81 (L): CA 57.663 57.663 57.367 0.296
RESID 81 (L): CB 41.953 41.953 41.583 0.370
RESID 81 (L): H 8.056 8.056 7.637 0.419
RESID 82 (T): N 117.473 117.473 116.041 1.432
RESID 82 (T): HA 3.669 3.669 3.445 0.224
RESID 82 (T): C 176.658 176.658 176.115 0.543
RESID 82 (T): CA 68.836 68.836 66.674 2.163
RESID 82 (T): CB 67.515 67.515 68.275 -0.760
RESID 82 (T): H 8.299 8.299 7.627 0.672
RESID 83 (V): N 121.111 121.111 121.017 0.094
RESID 83 (V): HA 3.126 3.126 3.595 -0.469
RESID 83 (V): C 176.323 176.323 177.377 -1.054
RESID 83 (V): CA 65.247 65.247 66.316 -1.069
RESID 83 (V): CB 31.022 31.022 31.404 -0.382
RESID 83 (V): H 7.953 7.953 7.400 0.553
RESID 84 (A): N 117.068 117.068 122.335 -5.267
RESID 84 (A): HA 4.573 4.573 4.108 0.465
RESID 84 (A): C 177.919 177.919 178.128 -0.209
RESID 84 (A): CA 54.020 54.020 54.975 -0.955
RESID 84 (A): CB 20.943 20.943 18.682 2.261
RESID 84 (A): H 7.105 7.105 7.994 -0.889
RESID 85 (C): N 112.195 112.195 113.374 -1.179
RESID 85 (C): HA 4.540 4.540 4.933 -0.393
RESID 85 (C): C 173.282 173.282 176.123 -2.841
RESID 85 (C): CA 60.342 60.342 58.449 1.893
RESID 85 (C): CB 32.440 32.440 27.466 4.974
RESID 85 (C): H 7.371 7.371 7.592 -0.221
RESID 86 (N): N 118.815 118.815 120.547 -1.732
RESID 86 (N): HA 4.497 4.497 4.724 -0.227
RESID 86 (N): CA 54.737 54.737 55.644 -0.907
RESID 86 (N): CB 42.130 42.130 38.757 3.373
RESID 86 (N): H 8.347 8.347 8.351 -0.004
RESID 87 (N): HA 4.325 4.325 4.634 -0.309
RESID 87 (N): C 176.216 176.216 174.684 1.532
RESID 87 (N): CA 56.570 56.570 54.107 2.463
RESID 87 (N): CB 38.479 38.479 36.979 1.500
RESID 88 (F): N 120.522 120.522 120.101 0.421
RESID 88 (F): HA 4.097 4.097 4.495 -0.398
RESID 88 (F): C 176.803 176.803 177.184 -0.381
RESID 88 (F): CA 61.023 61.023 60.988 0.035
RESID 88 (F): CB 39.682 39.682 39.472 0.210
RESID 88 (F): H 8.642 8.642 8.700 -0.058
RESID 89 (F): N 112.727 112.727 118.773 -6.046
RESID 89 (F): HA 3.803 3.803 4.429 -0.626
RESID 89 (F): C 173.691 173.691 174.798 -1.107
RESID 89 (F): CA 59.208 59.208 58.815 0.393
RESID 89 (F): CB 39.029 39.029 39.141 -0.112
RESID 89 (F): H 7.408 7.408 8.162 -0.754
RESID 90 (W): N 118.731 118.731 121.100 -2.369
RESID 90 (W): HA 4.590 4.590 4.497 0.093
RESID 90 (W): C 175.269 175.269 175.568 -0.299
RESID 90 (W): CA 56.840 56.840 56.368 0.472
RESID 90 (W): CB 31.400 31.400 27.767 3.634
RESID 90 (W): H 7.359 7.359 7.665 -0.306
RESID 91 (E): N 121.302 121.302 123.855 -2.553
RESID 91 (E): HA 4.342 4.342 4.401 -0.059
RESID 91 (E): C 176.081 176.081 176.374 -0.293
RESID 91 (E): CA 56.857 56.857 55.351 1.506
RESID 91 (E): CB 30.548 30.548 30.302 0.246
RESID 91 (E): H 7.766 7.766 8.086 -0.320
RESID 92 (N): N 120.522 120.522 123.833 -3.311
RESID 92 (N): HA 4.767 4.767 4.555 0.212
RESID 92 (N): C 174.283 174.283 175.580 -1.297
RESID 92 (N): CA 53.407 53.407 54.816 -1.409
RESID 92 (N): CB 39.276 39.276 38.117 1.159
RESID 92 (N): H 8.462 8.462 8.959 -0.497
N HA C CA CB H
RESID 3 (E): 0.876 0.001 1.128 1.960 -0.494 0.183
RESID 4 (L): 1.384 -0.184 0.487 0.844 0.130 1.407
RESID 5 (E): -0.358 -0.769 0.270 0.417 -0.149 0.025
RESID 6 (T): 1.671 -0.131 0.788 1.970 0.129 0.755
RESID 7 (A): 0.814 0.228 0.240 0.378 0.132 0.815
RESID 8 (M): -1.667 0.518 0.922 -1.364 -2.729 0.415
RESID 9 (E): 1.182 0.013 0.162 1.169 -0.101 0.873
RESID 10 (T): 1.564 -0.093 -0.360 1.078 -0.834 0.556
RESID 11 (L): -1.127 -0.181 2.770 1.806 -0.228 0.664
RESID 12 (I): 2.498 -0.407 -0.540 2.255 0.314 -0.178
RESID 13 (N): 1.159 -0.303 1.623 0.491 -0.038 0.713
RESID 14 (V): 5.352 0.119 0.072 1.533 1.016 1.576
RESID 15 (F): -3.205 -0.202 0.982 -0.335 0.594 -0.023
RESID 16 (H): 0.495 0.857 0.731 -2.384 1.929 0.691
RESID 17 (A): -0.588 -0.247 -0.789 0.120 -0.139 1.284
RESID 18 (H): -3.446 0.038 ----- -1.302 2.884 -0.907
RESID 19 (S): 4.398 0.112 -0.282 -0.232 -0.893 0.661
RESID 20 (G): -2.699 ----- 0.375 -0.208 ----- 0.446
RESID 21 (K): -1.818 -0.141 0.304 1.801 0.261 -0.114
RESID 22 (E): -2.957 0.473 -1.612 -1.987 2.221 -0.776
RESID 23 (G): -1.936 ----- 0.333 1.728 ----- -0.150
RESID 24 (D): 1.270 -0.129 0.576 -0.628 1.976 -0.250
RESID 25 (K): 3.892 0.061 -0.108 -0.280 -0.083 0.054
RESID 26 (Y): -1.303 0.695 -0.633 -2.565 -0.374 0.477
RESID 27 (K): 1.089 0.696 -1.009 -0.442 2.267 0.164
RESID 28 (L): -1.877 0.164 0.246 -0.663 0.559 0.368
RESID 29 (S): 1.322 0.475 0.699 -0.609 0.731 0.072
RESID 30 (K): 3.231 -0.526 0.054 2.909 -0.862 0.298
RESID 31 (K): 0.159 0.220 0.401 -0.300 0.701 0.265
RESID 32 (Q): 2.603 0.042 1.142 -0.227 0.643 -0.297
RESID 33 (L): 0.555 0.129 -0.799 -0.998 -1.212 1.228
RESID 34 (K): 2.882 -0.316 -1.136 1.480 -0.166 0.747
RESID 35 (E): -2.321 -0.008 0.020 0.275 -0.453 -0.263
RESID 36 (L): 4.588 -0.487 0.086 1.529 1.379 -0.206
RESID 37 (L): -0.486 -0.228 -1.376 0.127 0.188 0.307
RESID 38 (Q): -2.971 -0.339 -0.146 0.329 0.151 0.052
RESID 39 (T): -3.290 0.105 0.846 -0.094 0.745 0.252
RESID 40 (E): -2.265 0.393 -0.983 -1.496 0.036 0.335
RESID 41 (L): 0.444 0.694 -0.214 -2.466 -0.869 -0.188
RESID 42 (S): -0.018 -0.196 1.961 2.538 0.432 -1.163
RESID 43 (G): 8.101 ----- 2.830 1.566 ----- 1.049
RESID 44 (F): 2.627 0.434 0.940 -3.594 -2.658 0.062
RESID 45 (L): 2.809 0.033 1.844 1.713 0.771 0.487
RESID 46 (D): -0.803 0.092 0.099 1.253 0.019 -0.529
RESID 47 (A): 2.392 -0.070 0.932 -1.803 -1.326 -0.091
RESID 48 (Q): -4.652 -0.187 0.013 1.663 2.463 -0.984
RESID 49 (K): -2.212 -0.108 -0.752 -0.673 -1.806 -0.392
RESID 50 (D): -2.446 0.247 -1.502 -2.906 -1.276 -0.607
RESID 51 (V): -2.891 -0.065 1.726 0.089 -0.542 -0.759
RESID 52 (D): -0.965 0.008 -0.107 -0.279 1.327 -0.515
RESID 53 (A): 0.426 -0.133 1.130 -0.054 0.525 -0.726
RESID 54 (V): 0.016 -0.336 -0.097 0.779 0.654 -0.203
RESID 55 (D): -1.200 -0.166 0.210 0.540 0.393 0.152
RESID 56 (K): -2.885 -0.037 0.636 0.071 0.043 0.176
RESID 57 (V): -0.430 0.064 0.018 0.063 0.377 -0.288
RESID 58 (M): -1.016 -0.013 0.757 0.577 -0.045 0.723
RESID 59 (K): -2.435 0.119 0.461 -0.506 0.178 0.082
RESID 60 (E): 0.981 0.020 0.260 0.550 -0.468 -0.867
RESID 61 (L): -1.927 -0.096 0.041 -0.853 -1.360 0.164
RESID 62 (D): -2.351 0.051 -0.649 -0.817 1.570 -0.745
RESID 63 (E): 0.577 -0.032 -0.399 -0.124 0.191 -0.211
RESID 64 (N): 0.847 0.281 1.707 -0.337 -0.013 0.052
RESID 65 (G): -0.777 ----- 0.950 1.711 ----- 0.075
RESID 66 (D): -2.433 0.053 3.000 0.516 -0.217 0.661
RESID 67 (G): -1.057 ----- 0.445 -0.310 ----- 0.334
RESID 68 (E): -0.237 0.075 1.125 -0.111 -0.299 0.127
RESID 69 (V): 1.310 -0.321 -0.188 0.207 -0.480 0.262
RESID 70 (D): 0.607 0.454 -0.679 -1.381 0.814 0.021
RESID 71 (F): -0.276 -0.404 -0.463 -0.732 0.939 0.753
RESID 72 (Q): -1.264 -0.335 -0.985 1.576 0.330 -0.301
RESID 73 (E): 0.863 -0.090 -0.039 0.709 0.595 -1.163
RESID 74 (Y): 0.847 0.011 -1.356 -0.968 -2.152 0.499
RESID 75 (V): 2.341 -0.455 0.075 1.059 -0.238 -0.160
RESID 76 (V): -0.371 -0.183 1.825 0.420 -0.222 -0.015
RESID 77 (L): 2.517 0.341 0.502 0.480 0.445 0.595
RESID 78 (V): 0.628 -0.042 2.993 1.185 0.514 1.248
RESID 79 (A): 4.359 0.095 -0.423 1.197 0.413 1.085
RESID 80 (A): -0.375 -0.123 2.649 1.128 -0.670 1.100
RESID 81 (L): -0.483 0.131 0.203 0.296 0.370 0.419
RESID 82 (T): 1.432 0.224 0.543 2.163 -0.760 0.672
RESID 83 (V): 0.094 -0.469 -1.054 -1.069 -0.382 0.553
RESID 84 (A): -5.267 0.465 -0.209 -0.955 2.261 -0.889
RESID 85 (C): -1.179 -0.393 -2.841 1.893 4.974 -0.221
RESID 86 (N): -1.732 -0.227 ----- -0.907 3.373 -0.004
RESID 87 (N): ----- -0.309 1.532 2.463 1.500 -----
RESID 88 (F): 0.421 -0.398 -0.381 0.035 0.210 -0.058
RESID 89 (F): -6.046 -0.626 -1.107 0.393 -0.112 -0.754
RESID 90 (W): -2.369 0.093 -0.299 0.472 3.634 -0.306
RESID 91 (E): -2.553 -0.059 -0.293 1.506 0.246 -0.320
RESID 92 (N): -3.311 0.212 -1.297 -1.409 1.159 -0.497
DATA CS_STAT_INFO N RMS: 2.407 ppm Count: 90 Average Difference: 0.110 +/- 2.418 ppm
DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 96 Average Difference: -0.006 +/- 0.302 ppm
DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 89 Average Difference: -0.238 +/- 1.077 ppm
DATA CS_STAT_INFO CA RMS: 1.304 ppm Count: 91 Average Difference: -0.187 +/- 1.297 ppm
DATA CS_STAT_INFO CB RMS: 1.280 ppm Count: 86 Average Difference: -0.302 +/- 1.251 ppm
DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 90 Average Difference: -0.137 +/- 0.614 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 114.474 4.224
RESID 2 (S): HA 4.691 4.691 4.687 0.004
RESID 2 (S): C 175.496 175.496 176.004 -0.508
RESID 2 (S): CA 57.481 57.481 57.835 -0.354
RESID 2 (S): CB 65.371 65.371 65.165 0.206
RESID 2 (S): H 9.211 9.211 8.350 0.861
RESID 3 (E): N 122.860 122.860 122.376 0.484
RESID 3 (E): HA 4.115 4.115 4.124 -0.009
RESID 3 (E): C 179.171 179.171 178.621 0.550
RESID 3 (E): CA 60.757 60.757 58.891 1.866
RESID 3 (E): CB 29.039 29.039 29.538 -0.499
RESID 3 (E): H 9.205 9.205 9.026 0.179
RESID 4 (L): N 120.718 120.718 120.509 0.209
RESID 4 (L): HA 4.036 4.036 4.099 -0.063
RESID 4 (L): C 178.360 178.360 178.128 0.232
RESID 4 (L): CA 57.911 57.911 57.358 0.553
RESID 4 (L): CB 42.362 42.362 41.712 0.650
RESID 4 (L): H 8.854 8.854 7.995 0.859
RESID 5 (E): N 118.542 118.542 118.884 -0.342
RESID 5 (E): HA 3.255 3.255 3.983 -0.728
RESID 5 (E): C 179.204 179.204 178.810 0.394
RESID 5 (E): CA 59.817 59.817 59.810 0.007
RESID 5 (E): CB 29.203 29.203 29.559 -0.356
RESID 5 (E): H 7.791 7.791 7.558 0.233
RESID 6 (T): N 115.783 115.783 114.681 1.102
RESID 6 (T): HA 4.017 4.017 4.085 -0.068
RESID 6 (T): C 176.807 176.807 176.053 0.754
RESID 6 (T): CA 66.668 66.668 65.201 1.467
RESID 6 (T): CB 68.763 68.763 68.843 -0.080
RESID 6 (T): H 8.371 8.371 7.536 0.835
RESID 7 (A): N 125.707 125.707 123.992 1.715
RESID 7 (A): HA 4.272 4.272 4.023 0.249
RESID 7 (A): C 179.856 179.856 179.516 0.340
RESID 7 (A): CA 55.702 55.702 55.277 0.425
RESID 7 (A): CB 18.230 18.230 18.222 0.008
RESID 7 (A): H 8.267 8.267 8.128 0.139
RESID 8 (M): N 115.222 115.222 116.739 -1.517
RESID 8 (M): HA 4.858 4.858 4.304 0.554
RESID 8 (M): C 179.635 179.635 178.571 1.064
RESID 8 (M): CA 56.669 56.669 58.512 -1.843
RESID 8 (M): CB 29.136 29.136 32.247 -3.111
RESID 8 (M): H 8.106 8.106 7.694 0.412
RESID 9 (E): N 120.456 120.456 118.840 1.616
RESID 9 (E): HA 4.115 4.115 4.142 -0.027
RESID 9 (E): C 179.531 179.531 179.309 0.222
RESID 9 (E): CA 60.631 60.631 59.169 1.462
RESID 9 (E): CB 28.977 28.977 29.031 -0.054
RESID 9 (E): H 8.658 8.658 7.766 0.892
RESID 10 (T): N 118.547 118.547 116.103 2.444
RESID 10 (T): HA 4.116 4.116 4.183 -0.067
RESID 10 (T): C 175.942 175.942 176.197 -0.255
RESID 10 (T): CA 67.521 67.521 66.092 1.429
RESID 10 (T): CB 67.933 67.933 68.678 -0.745
RESID 10 (T): H 8.417 8.417 8.147 0.270
RESID 11 (L): N 121.715 121.715 122.588 -0.873
RESID 11 (L): HA 4.067 4.067 4.268 -0.201
RESID 11 (L): C 181.784 181.784 178.993 2.791
RESID 11 (L): CA 60.443 60.443 58.250 2.193
RESID 11 (L): CB 41.993 41.993 42.178 -0.185
RESID 11 (L): H 8.324 8.324 7.398 0.926
RESID 12 (I): N 121.081 121.081 119.221 1.860
RESID 12 (I): HA 3.564 3.564 3.863 -0.299
RESID 12 (I): C 176.221 176.221 177.043 -0.822
RESID 12 (I): CA 66.178 66.178 64.622 1.556
RESID 12 (I): CB 38.395 38.395 37.713 0.682
RESID 12 (I): H 8.419 8.419 8.049 0.370
RESID 13 (N): N 120.254 120.254 118.643 1.611
RESID 13 (N): HA 4.370 4.370 4.588 -0.218
RESID 13 (N): C 179.124 179.124 176.958 2.166
RESID 13 (N): CA 56.615 56.615 56.007 0.608
RESID 13 (N): CB 38.155 38.155 38.260 -0.105
RESID 13 (N): H 8.593 8.593 7.911 0.682
RESID 14 (V): N 121.599 121.599 118.168 3.431
RESID 14 (V): HA 3.856 3.856 3.694 0.162
RESID 14 (V): C 177.155 177.155 177.126 0.029
RESID 14 (V): CA 66.705 66.705 65.176 1.529
RESID 14 (V): CB 31.884 31.884 32.175 -0.291
RESID 14 (V): H 8.838 8.838 7.334 1.504
RESID 15 (F): N 120.139 120.139 122.325 -2.186
RESID 15 (F): HA 3.599 3.599 3.851 -0.252
RESID 15 (F): C 177.601 177.601 176.979 0.622
RESID 15 (F): CA 62.399 62.399 62.135 0.264
RESID 15 (F): CB 39.632 39.632 39.304 0.328
RESID 15 (F): H 7.456 7.456 7.726 -0.270
RESID 16 (H): N 118.175 118.175 117.117 1.058
RESID 16 (H): HA 5.143 5.143 4.392 0.751
RESID 16 (H): C 177.972 177.972 177.812 0.160
RESID 16 (H): CA 55.795 55.795 57.642 -1.847
RESID 16 (H): CB 30.327 30.327 28.460 1.867
RESID 16 (H): H 9.137 9.137 8.436 0.701
RESID 17 (A): N 121.734 121.734 123.302 -1.568
RESID 17 (A): HA 3.820 3.820 4.067 -0.247
RESID 17 (A): C 178.713 178.713 178.314 0.399
RESID 17 (A): CA 54.617 54.617 54.533 0.084
RESID 17 (A): CB 17.700 17.700 18.145 -0.445
RESID 17 (A): H 8.133 8.133 7.116 1.017
RESID 18 (H): N 113.408 113.408 115.234 -1.826
RESID 18 (H): HA 4.320 4.320 4.587 -0.267
RESID 18 (H): CA 57.837 57.837 57.713 0.124
RESID 18 (H): CB 32.648 32.648 30.333 2.315
RESID 18 (H): H 7.286 7.286 7.662 -0.376
RESID 19 (S): N 120.877 120.877 115.026 5.851
RESID 19 (S): HA 4.124 4.124 4.080 0.044
RESID 19 (S): C 176.676 176.676 175.182 1.494
RESID 19 (S): CA 60.979 60.979 60.789 0.190
RESID 19 (S): CB 61.813 61.813 63.472 -1.659
RESID 19 (S): H 9.322 9.322 7.773 1.549
RESID 20 (G): N 107.206 107.206 110.521 -3.315
RESID 20 (G): C 174.913 174.913 173.568 1.345
RESID 20 (G): CA 45.281 45.281 44.569 0.712
RESID 20 (G): H 8.233 8.233 7.436 0.797
RESID 21 (K): N 118.717 118.717 119.625 -0.908
RESID 21 (K): HA 4.041 4.041 3.865 0.176
RESID 21 (K): C 176.623 176.623 178.253 -1.630
RESID 21 (K): CA 58.185 58.185 58.578 -0.393
RESID 21 (K): CB 33.157 33.157 30.656 2.501
RESID 21 (K): H 7.333 7.333 8.364 -1.031
RESID 22 (E): N 116.257 116.257 122.986 -6.729
RESID 22 (E): HA 4.441 4.441 4.215 0.226
RESID 22 (E): C 175.554 175.554 176.430 -0.876
RESID 22 (E): CA 55.488 55.488 55.863 -0.375
RESID 22 (E): CB 31.892 31.892 28.307 3.585
RESID 22 (E): H 7.603 7.603 8.655 -1.052
RESID 23 (G): N 108.614 108.614 109.563 -0.949
RESID 23 (G): C 173.976 173.976 173.484 0.492
RESID 23 (G): CA 46.024 46.024 44.637 1.387
RESID 23 (G): H 8.261 8.261 7.982 0.279
RESID 24 (D): N 124.252 124.252 118.236 6.016
RESID 24 (D): HA 4.559 4.559 4.395 0.164
RESID 24 (D): C 177.376 177.376 176.062 1.314
RESID 24 (D): CA 53.824 53.824 54.776 -0.952
RESID 24 (D): CB 42.692 42.692 39.957 2.735
RESID 24 (D): H 8.313 8.313 8.635 -0.322
RESID 25 (K): N 125.006 125.006 114.429 10.577
RESID 25 (K): HA 4.137 4.137 3.983 0.154
RESID 25 (K): C 175.980 175.980 176.204 -0.224
RESID 25 (K): CA 57.436 57.436 58.014 -0.577
RESID 25 (K): CB 32.345 32.345 32.149 0.196
RESID 25 (K): H 8.327 8.327 8.007 0.320
RESID 26 (Y): N 117.300 117.300 119.300 -2.000
RESID 26 (Y): HA 5.086 5.086 4.528 0.558
RESID 26 (Y): C 175.592 175.592 176.151 -0.559
RESID 26 (Y): CA 57.552 57.552 60.088 -2.536
RESID 26 (Y): CB 38.052 38.052 38.957 -0.905
RESID 26 (Y): H 8.490 8.490 8.132 0.358
RESID 27 (K): N 117.820 117.820 116.222 1.598
RESID 27 (K): HA 5.503 5.503 4.815 0.688
RESID 27 (K): C 174.259 174.259 175.001 -0.742
RESID 27 (K): CA 54.094 54.094 54.612 -0.518
RESID 27 (K): CB 37.626 37.626 35.178 2.447
RESID 27 (K): H 7.793 7.793 7.750 0.043
RESID 28 (L): N 120.282 120.282 121.093 -0.811
RESID 28 (L): HA 4.748 4.748 4.725 0.023
RESID 28 (L): C 176.038 176.038 174.981 1.057
RESID 28 (L): CA 53.042 53.042 54.181 -1.139
RESID 28 (L): CB 46.382 46.382 45.811 0.571
RESID 28 (L): H 8.692 8.692 8.112 0.580
RESID 29 (S): N 119.669 119.669 119.126 0.543
RESID 29 (S): HA 5.121 5.121 4.554 0.567
RESID 29 (S): C 175.936 175.936 175.370 0.566
RESID 29 (S): CA 57.760 57.760 57.959 -0.199
RESID 29 (S): CB 64.689 64.689 64.370 0.319
RESID 29 (S): H 8.797 8.797 8.610 0.187
RESID 30 (K): N 124.194 124.194 122.024 2.170
RESID 30 (K): HA 3.861 3.861 4.121 -0.260
RESID 30 (K): C 178.523 178.523 178.630 -0.107
RESID 30 (K): CA 61.591 61.591 59.328 2.263
RESID 30 (K): CB 32.004 32.004 32.341 -0.337
RESID 30 (K): H 8.842 8.842 8.237 0.605
RESID 31 (K): N 119.922 119.922 118.520 1.402
RESID 31 (K): HA 4.157 4.157 3.986 0.171
RESID 31 (K): C 179.293 179.293 178.817 0.476
RESID 31 (K): CA 59.426 59.426 59.122 0.304
RESID 31 (K): CB 32.586 32.586 31.822 0.764
RESID 31 (K): H 8.786 8.786 8.287 0.499
RESID 32 (Q): N 119.859 119.859 117.417 2.442
RESID 32 (Q): HA 4.117 4.117 4.182 -0.065
RESID 32 (Q): C 179.272 179.272 177.749 1.523
RESID 32 (Q): CA 58.178 58.178 58.097 0.081
RESID 32 (Q): CB 28.820 28.820 29.147 -0.327
RESID 32 (Q): H 7.769 7.769 7.766 0.003
RESID 33 (L): N 122.146 122.146 121.250 0.896
RESID 33 (L): HA 4.045 4.045 3.816 0.229
RESID 33 (L): C 177.408 177.408 178.560 -1.152
RESID 33 (L): CA 57.335 57.335 58.365 -1.030
RESID 33 (L): CB 40.547 40.547 41.569 -1.022
RESID 33 (L): H 8.918 8.918 7.405 1.513
RESID 34 (K): N 120.726 120.726 116.657 4.069
RESID 34 (K): HA 3.626 3.626 3.918 -0.292
RESID 34 (K): C 177.675 177.675 178.921 -1.246
RESID 34 (K): CA 60.985 60.985 59.334 1.651
RESID 34 (K): CB 32.000 32.000 31.818 0.182
RESID 34 (K): H 8.423 8.423 7.751 0.672
RESID 35 (E): N 116.999 116.999 120.211 -3.212
RESID 35 (E): HA 4.070 4.070 4.166 -0.096
RESID 35 (E): C 179.003 179.003 178.694 0.309
RESID 35 (E): CA 59.502 59.502 58.802 0.700
RESID 35 (E): CB 29.395 29.395 30.022 -0.627
RESID 35 (E): H 7.186 7.186 7.250 -0.064
RESID 36 (L): N 122.908 122.908 119.469 3.439
RESID 36 (L): HA 3.713 3.713 4.155 -0.442
RESID 36 (L): C 178.810 178.810 178.788 0.022
RESID 36 (L): CA 59.433 59.433 58.007 1.427
RESID 36 (L): CB 42.303 42.303 41.161 1.142
RESID 36 (L): H 8.141 8.141 8.559 -0.418
RESID 37 (L): N 119.746 119.746 119.849 -0.103
RESID 37 (L): HA 3.689 3.689 3.845 -0.156
RESID 37 (L): C 178.128 178.128 179.376 -1.248
RESID 37 (L): CA 58.416 58.416 58.429 -0.013
RESID 37 (L): CB 41.523 41.523 41.483 0.040
RESID 37 (L): H 8.772 8.772 8.786 -0.014
RESID 38 (Q): N 113.312 113.312 117.117 -3.805
RESID 38 (Q): HA 3.767 3.767 4.288 -0.521
RESID 38 (Q): C 177.536 177.536 178.155 -0.619
RESID 38 (Q): CA 58.786 58.786 58.401 0.385
RESID 38 (Q): CB 29.014 29.014 28.870 0.144
RESID 38 (Q): H 8.082 8.082 7.923 0.159
RESID 39 (T): N 109.779 109.779 114.194 -4.415
RESID 39 (T): HA 4.312 4.312 4.095 0.217
RESID 39 (T): C 176.802 176.802 175.843 0.959
RESID 39 (T): CA 64.576 64.576 65.805 -1.229
RESID 39 (T): CB 69.847 69.847 69.011 0.836
RESID 39 (T): H 7.683 7.683 7.861 -0.178
RESID 40 (E): N 118.440 118.440 119.077 -0.637
RESID 40 (E): HA 4.716 4.716 4.428 0.288
RESID 40 (E): C 177.106 177.106 176.634 0.472
RESID 40 (E): CA 56.922 56.922 56.727 0.195
RESID 40 (E): CB 30.262 30.262 30.729 -0.467
RESID 40 (E): H 8.971 8.971 8.547 0.424
RESID 41 (L): N 119.219 119.219 123.403 -4.184
RESID 41 (L): HA 5.128 5.128 4.547 0.581
RESID 41 (L): C 177.669 177.669 175.074 2.595
RESID 41 (L): CA 53.300 53.300 54.367 -1.067
RESID 41 (L): CB 42.208 42.208 42.707 -0.499
RESID 41 (L): H 7.733 7.733 8.008 -0.275
RESID 42 (S): N 112.897 112.897 120.666 -7.769
RESID 42 (S): HA 3.880 3.880 4.587 -0.707
RESID 42 (S): C 176.429 176.429 174.121 2.308
RESID 42 (S): CA 61.867 61.867 58.016 3.851
RESID 42 (S): CB 62.864 62.864 63.001 -0.137
RESID 42 (S): H 6.915 6.915 8.375 -1.460
RESID 43 (G): N 114.357 114.357 110.338 4.019
RESID 43 (G): C 178.051 178.051 174.710 3.341
RESID 43 (G): CA 46.844 46.844 45.493 1.351
RESID 43 (G): H 9.244 9.244 8.332 0.912
RESID 44 (F): N 124.297 124.297 119.737 4.560
RESID 44 (F): HA 4.593 4.593 4.403 0.190
RESID 44 (F): C 178.168 178.168 176.934 1.234
RESID 44 (F): CA 57.510 57.510 59.543 -2.033
RESID 44 (F): CB 36.143 36.143 39.071 -2.928
RESID 44 (F): H 8.273 8.273 7.927 0.346
RESID 45 (L): N 116.097 116.097 114.802 1.295
RESID 45 (L): HA 4.176 4.176 4.213 -0.037
RESID 45 (L): C 179.069 179.069 177.262 1.807
RESID 45 (L): CA 57.580 57.580 55.859 1.721
RESID 45 (L): CB 41.377 41.377 40.783 0.593
RESID 45 (L): H 8.559 8.559 8.141 0.418
RESID 46 (D): N 119.849 119.849 119.750 0.099
RESID 46 (D): HA 4.713 4.713 4.639 0.074
RESID 46 (D): C 176.152 176.152 176.003 0.149
RESID 46 (D): CA 55.845 55.845 54.401 1.444
RESID 46 (D): CB 41.640 41.640 41.513 0.127
RESID 46 (D): H 7.707 7.707 7.780 -0.073
RESID 47 (A): N 124.027 124.027 121.581 2.446
RESID 47 (A): HA 4.608 4.608 4.640 -0.032
RESID 47 (A): C 176.271 176.271 176.077 0.194
RESID 47 (A): CA 50.721 50.721 52.552 -1.831
RESID 47 (A): CB 18.985 18.985 19.893 -0.908
RESID 47 (A): H 7.710 7.710 7.863 -0.153
RESID 48 (Q): N 117.138 117.138 122.202 -5.064
RESID 48 (Q): HA 4.115 4.115 4.277 -0.162
RESID 48 (Q): C 175.907 175.907 176.176 -0.269
RESID 48 (Q): CA 57.074 57.074 55.709 1.365
RESID 48 (Q): CB 30.504 30.504 27.180 3.324
RESID 48 (Q): H 7.562 7.562 8.639 -1.077
RESID 49 (K): N 121.265 121.265 121.950 -0.685
RESID 49 (K): HA 4.149 4.149 4.182 -0.033
RESID 49 (K): C 176.157 176.157 177.111 -0.954
RESID 49 (K): CA 56.337 56.337 57.472 -1.135
RESID 49 (K): CB 31.231 31.231 32.815 -1.584
RESID 49 (K): H 7.974 7.974 7.887 0.087
RESID 50 (D): N 119.019 119.019 119.670 -0.651
RESID 50 (D): HA 4.682 4.682 4.609 0.073
RESID 50 (D): C 175.466 175.466 176.549 -1.083
RESID 50 (D): CA 51.810 51.810 54.034 -2.224
RESID 50 (D): CB 39.955 39.955 41.245 -1.290
RESID 50 (D): H 7.523 7.523 7.827 -0.304
RESID 51 (V): N 121.906 121.906 120.716 1.190
RESID 51 (V): HA 3.861 3.861 3.980 -0.119
RESID 51 (V): C 178.158 178.158 176.842 1.316
RESID 51 (V): CA 64.804 64.804 64.304 0.500
RESID 51 (V): CB 31.831 31.831 32.979 -1.148
RESID 51 (V): H 7.618 7.618 8.354 -0.736
RESID 52 (D): N 119.692 119.692 121.203 -1.511
RESID 52 (D): HA 4.359 4.359 4.270 0.089
RESID 52 (D): C 178.427 178.427 177.551 0.876
RESID 52 (D): CA 57.359 57.359 57.148 0.211
RESID 52 (D): CB 40.921 40.921 39.356 1.565
RESID 52 (D): H 8.081 8.081 8.592 -0.511
RESID 53 (A): N 122.046 122.046 123.146 -1.100
RESID 53 (A): HA 4.020 4.020 4.094 -0.074
RESID 53 (A): C 180.602 180.602 179.326 1.276
RESID 53 (A): CA 54.730 54.730 54.731 -0.001
RESID 53 (A): CB 18.867 18.867 18.209 0.658
RESID 53 (A): H 7.538 7.538 8.229 -0.691
RESID 54 (V): N 117.817 117.817 116.201 1.616
RESID 54 (V): HA 3.350 3.350 3.715 -0.365
RESID 54 (V): C 177.718 177.718 177.453 0.265
RESID 54 (V): CA 66.667 66.667 65.166 1.501
RESID 54 (V): CB 31.715 31.715 31.200 0.515
RESID 54 (V): H 7.286 7.286 7.908 -0.622
RESID 55 (D): N 119.601 119.601 121.154 -1.553
RESID 55 (D): HA 4.287 4.287 4.407 -0.120
RESID 55 (D): C 178.508 178.508 178.093 0.415
RESID 55 (D): CA 57.618 57.618 57.647 -0.029
RESID 55 (D): CB 41.227 41.227 41.063 0.164
RESID 55 (D): H 8.456 8.456 8.468 -0.012
RESID 56 (K): N 117.890 117.890 120.357 -2.467
RESID 56 (K): HA 3.935 3.935 3.954 -0.019
RESID 56 (K): C 179.509 179.509 178.768 0.741
RESID 56 (K): CA 59.889 59.889 59.812 0.077
RESID 56 (K): CB 32.520 32.520 32.397 0.123
RESID 56 (K): H 7.921 7.921 7.734 0.187
RESID 57 (V): N 119.196 119.196 119.702 -0.506
RESID 57 (V): HA 3.722 3.722 3.669 0.053
RESID 57 (V): C 177.928 177.928 177.413 0.515
RESID 57 (V): CA 66.218 66.218 65.654 0.564
RESID 57 (V): CB 32.331 32.331 31.917 0.414
RESID 57 (V): H 7.292 7.292 7.363 -0.071
RESID 58 (M): N 115.902 115.902 118.119 -2.217
RESID 58 (M): HA 4.128 4.128 4.207 -0.079
RESID 58 (M): C 178.952 178.952 178.084 0.868
RESID 58 (M): CA 57.582 57.582 57.664 -0.082
RESID 58 (M): CB 31.511 31.511 31.915 -0.404
RESID 58 (M): H 8.313 8.313 7.499 0.814
RESID 59 (K): N 118.845 118.845 120.873 -2.028
RESID 59 (K): HA 4.072 4.072 4.164 -0.092
RESID 59 (K): C 179.149 179.149 178.720 0.429
RESID 59 (K): CA 59.160 59.160 59.389 -0.229
RESID 59 (K): CB 32.545 32.545 32.247 0.298
RESID 59 (K): H 8.563 8.563 8.434 0.129
RESID 60 (E): N 119.868 119.868 118.952 0.916
RESID 60 (E): HA 4.032 4.032 4.039 -0.007
RESID 60 (E): C 179.083 179.083 178.744 0.339
RESID 60 (E): CA 59.766 59.766 59.352 0.414
RESID 60 (E): CB 28.757 28.757 29.487 -0.730
RESID 60 (E): H 7.467 7.467 7.974 -0.507
RESID 61 (L): N 116.866 116.866 117.819 -0.953
RESID 61 (L): HA 3.967 3.967 4.014 -0.047
RESID 61 (L): C 177.870 177.870 178.557 -0.687
RESID 61 (L): CA 57.251 57.251 57.344 -0.093
RESID 61 (L): CB 40.770 40.770 41.734 -0.965
RESID 61 (L): H 7.597 7.597 7.527 0.070
RESID 62 (D): N 115.773 115.773 118.576 -2.803
RESID 62 (D): HA 4.487 4.487 4.396 0.091
RESID 62 (D): C 178.871 178.871 179.016 -0.145
RESID 62 (D): CA 56.121 56.121 56.754 -0.633
RESID 62 (D): CB 41.826 41.826 40.127 1.699
RESID 62 (D): H 7.509 7.509 7.942 -0.433
RESID 63 (E): N 119.120 119.120 118.535 0.585
RESID 63 (E): HA 4.131 4.131 4.143 -0.012
RESID 63 (E): C 176.937 176.937 176.795 0.142
RESID 63 (E): CA 58.053 58.053 58.528 -0.475
RESID 63 (E): CB 30.119 30.119 30.562 -0.443
RESID 63 (E): H 8.068 8.068 7.775 0.293
RESID 64 (N): N 117.779 117.779 113.634 4.145
RESID 64 (N): HA 5.122 5.122 4.884 0.238
RESID 64 (N): C 176.299 176.299 175.582 0.717
RESID 64 (N): CA 52.221 52.221 52.973 -0.752
RESID 64 (N): CB 38.943 38.943 39.011 -0.068
RESID 64 (N): H 7.719 7.719 7.749 -0.030
RESID 65 (G): N 106.860 106.860 108.720 -1.860
RESID 65 (G): C 174.113 174.113 173.730 0.383
RESID 65 (G): CA 47.965 47.965 46.780 1.185
RESID 65 (G): H 7.705 7.705 8.559 -0.854
RESID 66 (D): N 115.761 115.761 118.050 -2.289
RESID 66 (D): HA 4.837 4.837 4.642 0.195
RESID 66 (D): C 177.865 177.865 176.751 1.114
RESID 66 (D): CA 54.199 54.199 52.973 1.226
RESID 66 (D): CB 40.784 40.784 39.512 1.272
RESID 66 (D): H 8.266 8.266 7.976 0.290
RESID 67 (G): N 109.034 109.034 108.898 0.136
RESID 67 (G): C 172.364 172.364 173.393 -1.029
RESID 67 (G): CA 45.136 45.136 44.532 0.604
RESID 67 (G): H 8.237 8.237 7.384 0.853
RESID 68 (E): N 117.964 117.964 120.492 -2.528
RESID 68 (E): HA 5.169 5.169 4.921 0.248
RESID 68 (E): C 176.201 176.201 175.980 0.221
RESID 68 (E): CA 55.328 55.328 55.547 -0.219
RESID 68 (E): CB 33.900 33.900 32.563 1.337
RESID 68 (E): H 8.415 8.415 8.238 0.177
RESID 69 (V): N 116.232 116.232 115.827 0.405
RESID 69 (V): HA 4.901 4.901 4.592 0.309
RESID 69 (V): C 174.378 174.378 174.720 -0.342
RESID 69 (V): CA 59.551 59.551 59.961 -0.410
RESID 69 (V): CB 35.098 35.098 35.394 -0.296
RESID 69 (V): H 9.134 9.134 8.598 0.536
RESID 70 (D): N 121.337 121.337 122.569 -1.232
RESID 70 (D): HA 5.531 5.531 5.117 0.414
RESID 70 (D): C 176.081 176.081 177.094 -1.013
RESID 70 (D): CA 51.315 51.315 52.674 -1.359
RESID 70 (D): CB 42.873 42.873 42.753 0.120
RESID 70 (D): H 8.233 8.233 8.205 0.028
RESID 71 (F): N 119.131 119.131 120.973 -1.842
RESID 71 (F): HA 3.449 3.449 3.881 -0.432
RESID 71 (F): C 176.693 176.693 177.057 -0.364
RESID 71 (F): CA 61.576 61.576 62.277 -0.701
RESID 71 (F): CB 40.468 40.468 39.066 1.402
RESID 71 (F): H 9.370 9.370 8.769 0.601
RESID 72 (Q): N 116.462 116.462 117.667 -1.205
RESID 72 (Q): HA 3.438 3.438 3.704 -0.266
RESID 72 (Q): C 177.396 177.396 177.976 -0.580
RESID 72 (Q): CA 60.767 60.767 59.576 1.191
RESID 72 (Q): CB 28.783 28.783 27.845 0.938
RESID 72 (Q): H 8.096 8.096 8.938 -0.842
RESID 73 (E): N 119.541 119.541 117.055 2.486
RESID 73 (E): HA 3.987 3.987 4.113 -0.126
RESID 73 (E): C 178.861 178.861 178.103 0.758
RESID 73 (E): CA 59.279 59.279 58.655 0.624
RESID 73 (E): CB 30.306 30.306 29.161 1.145
RESID 73 (E): H 8.139 8.139 8.945 -0.806
RESID 74 (Y): N 122.065 122.065 120.683 1.382
RESID 74 (Y): HA 4.322 4.322 4.296 0.026
RESID 74 (Y): C 175.562 175.562 176.636 -1.074
RESID 74 (Y): CA 60.327 60.327 61.007 -0.680
RESID 74 (Y): CB 36.867 36.867 38.979 -2.112
RESID 74 (Y): H 8.157 8.157 7.606 0.551
RESID 75 (V): N 119.872 119.872 118.088 1.784
RESID 75 (V): HA 2.670 2.670 2.792 -0.122
RESID 75 (V): C 177.425 177.425 177.791 -0.366
RESID 75 (V): CA 67.001 67.001 65.314 1.687
RESID 75 (V): CB 30.701 30.701 29.923 0.778
RESID 75 (V): H 7.915 7.915 8.212 -0.297
RESID 76 (V): N 119.169 119.169 119.073 0.096
RESID 76 (V): HA 3.350 3.350 3.531 -0.181
RESID 76 (V): C 178.933 178.933 177.690 1.243
RESID 76 (V): CA 66.800 66.800 66.062 0.738
RESID 76 (V): CB 31.600 31.600 31.802 -0.202
RESID 76 (V): H 7.545 7.545 7.282 0.263
RESID 77 (L): N 121.356 121.356 119.150 2.206
RESID 77 (L): HA 4.179 4.179 3.805 0.374
RESID 77 (L): C 179.226 179.226 179.343 -0.117
RESID 77 (L): CA 58.273 58.273 57.802 0.471
RESID 77 (L): CB 41.992 41.992 41.548 0.444
RESID 77 (L): H 7.789 7.789 7.573 0.216
RESID 78 (V): N 119.358 119.358 118.418 0.940
RESID 78 (V): HA 3.453 3.453 3.584 -0.131
RESID 78 (V): C 180.653 180.653 176.968 3.685
RESID 78 (V): CA 67.253 67.253 65.964 1.289
RESID 78 (V): CB 31.392 31.392 30.732 0.660
RESID 78 (V): H 8.350 8.350 7.781 0.569
RESID 79 (A): N 125.018 125.018 119.723 5.295
RESID 79 (A): HA 4.038 4.038 4.080 -0.042
RESID 79 (A): C 178.321 178.321 178.434 -0.113
RESID 79 (A): CA 56.081 56.081 53.655 2.426
RESID 79 (A): CB 18.289 18.289 18.295 -0.006
RESID 79 (A): H 9.009 9.009 7.140 1.869
RESID 80 (A): N 121.933 121.933 123.589 -1.656
RESID 80 (A): HA 4.003 4.003 4.035 -0.032
RESID 80 (A): C 181.548 181.548 179.230 2.318
RESID 80 (A): CA 55.419 55.419 54.999 0.420
RESID 80 (A): CB 17.669 17.669 18.171 -0.502
RESID 80 (A): H 8.311 8.311 7.923 0.388
RESID 81 (L): N 117.563 117.563 114.964 2.599
RESID 81 (L): HA 4.033 4.033 4.016 0.017
RESID 81 (L): C 178.536 178.536 178.397 0.139
RESID 81 (L): CA 57.663 57.663 57.225 0.438
RESID 81 (L): CB 41.953 41.953 41.146 0.807
RESID 81 (L): H 8.056 8.056 7.520 0.536
RESID 82 (T): N 117.473 117.473 117.058 0.415
RESID 82 (T): HA 3.669 3.669 3.373 0.296
RESID 82 (T): C 176.658 176.658 176.293 0.365
RESID 82 (T): CA 68.836 68.836 66.432 2.404
RESID 82 (T): CB 67.515 67.515 67.931 -0.416
RESID 82 (T): H 8.299 8.299 7.289 1.010
RESID 83 (V): N 121.111 121.111 120.356 0.755
RESID 83 (V): HA 3.126 3.126 3.699 -0.573
RESID 83 (V): C 176.323 176.323 177.647 -1.324
RESID 83 (V): CA 65.247 65.247 65.997 -0.750
RESID 83 (V): CB 31.022 31.022 30.825 0.197
RESID 83 (V): H 7.953 7.953 7.715 0.238
RESID 84 (A): N 117.068 117.068 122.208 -5.140
RESID 84 (A): HA 4.573 4.573 4.091 0.482
RESID 84 (A): C 177.919 177.919 178.802 -0.883
RESID 84 (A): CA 54.020 54.020 54.988 -0.968
RESID 84 (A): CB 20.943 20.943 18.397 2.546
RESID 84 (A): H 7.105 7.105 7.420 -0.315
RESID 85 (C): N 112.195 112.195 113.247 -1.052
RESID 85 (C): HA 4.540 4.540 4.559 -0.019
RESID 85 (C): C 173.282 173.282 175.669 -2.387
RESID 85 (C): CA 60.342 60.342 60.016 0.327
RESID 85 (C): CB 32.440 32.440 28.593 3.847
RESID 85 (C): H 7.371 7.371 7.534 -0.163
RESID 86 (N): N 118.815 118.815 119.090 -0.275
RESID 86 (N): HA 4.497 4.497 4.540 -0.043
RESID 86 (N): CA 54.737 54.737 55.783 -1.046
RESID 86 (N): CB 42.130 42.130 38.906 3.224
RESID 86 (N): H 8.347 8.347 8.338 0.009
RESID 87 (N): HA 4.325 4.325 4.660 -0.335
RESID 87 (N): C 176.216 176.216 174.359 1.857
RESID 87 (N): CA 56.570 56.570 54.389 2.181
RESID 87 (N): CB 38.479 38.479 37.191 1.288
RESID 88 (F): N 120.522 120.522 117.610 2.912
RESID 88 (F): HA 4.097 4.097 4.242 -0.144
RESID 88 (F): C 176.803 176.803 175.931 0.872
RESID 88 (F): CA 61.023 61.023 60.784 0.239
RESID 88 (F): CB 39.682 39.682 39.039 0.643
RESID 88 (F): H 8.642 8.642 7.831 0.811
RESID 89 (F): N 112.727 112.727 116.077 -3.350
RESID 89 (F): HA 3.803 3.803 4.351 -0.548
RESID 89 (F): C 173.691 173.691 176.002 -2.311
RESID 89 (F): CA 59.208 59.208 59.243 -0.035
RESID 89 (F): CB 39.029 39.029 38.738 0.291
RESID 89 (F): H 7.408 7.408 7.979 -0.571
RESID 90 (W): N 118.731 118.731 119.639 -0.908
RESID 90 (W): HA 4.590 4.590 4.528 0.062
RESID 90 (W): C 175.269 175.269 176.325 -1.056
RESID 90 (W): CA 56.840 56.840 57.354 -0.514
RESID 90 (W): CB 31.400 31.400 27.855 3.545
RESID 90 (W): H 7.359 7.359 7.841 -0.482
RESID 91 (E): N 121.302 121.302 122.764 -1.462
RESID 91 (E): HA 4.342 4.342 4.261 0.081
RESID 91 (E): C 176.081 176.081 176.441 -0.360
RESID 91 (E): CA 56.857 56.857 56.458 0.399
RESID 91 (E): CB 30.548 30.548 30.125 0.423
RESID 91 (E): H 7.766 7.766 8.514 -0.748
RESID 92 (N): N 120.522 120.522 119.037 1.485
RESID 92 (N): HA 4.767 4.767 4.609 0.158
RESID 92 (N): C 174.283 174.283 174.978 -0.695
RESID 92 (N): CA 53.407 53.407 54.611 -1.204
RESID 92 (N): CB 39.276 39.276 37.853 1.423
RESID 92 (N): H 8.462 8.462 8.436 0.026
N HA C CA CB H
RESID 3 (E): 0.484 -0.009 0.550 1.866 -0.499 0.179
RESID 4 (L): 0.209 -0.063 0.232 0.553 0.650 0.859
RESID 5 (E): -0.342 -0.728 0.394 0.007 -0.356 0.233
RESID 6 (T): 1.102 -0.068 0.754 1.467 -0.080 0.835
RESID 7 (A): 1.715 0.249 0.340 0.425 0.008 0.139
RESID 8 (M): -1.517 0.554 1.064 -1.843 -3.111 0.412
RESID 9 (E): 1.616 -0.027 0.222 1.462 -0.054 0.892
RESID 10 (T): 2.444 -0.067 -0.255 1.429 -0.745 0.270
RESID 11 (L): -0.873 -0.201 2.791 2.193 -0.185 0.926
RESID 12 (I): 1.860 -0.299 -0.822 1.556 0.682 0.370
RESID 13 (N): 1.611 -0.218 2.166 0.608 -0.105 0.682
RESID 14 (V): 3.431 0.162 0.029 1.529 -0.291 1.504
RESID 15 (F): -2.186 -0.252 0.622 0.264 0.328 -0.270
RESID 16 (H): 1.058 0.751 0.160 -1.847 1.867 0.701
RESID 17 (A): -1.568 -0.247 0.399 0.084 -0.445 1.017
RESID 18 (H): -1.826 -0.267 ----- 0.124 2.315 -0.376
RESID 19 (S): 5.851 0.044 1.494 0.190 -1.659 1.549
RESID 20 (G): -3.315 ----- 1.345 0.712 ----- 0.797
RESID 21 (K): -0.908 0.176 -1.630 -0.393 2.501 -1.031
RESID 22 (E): -6.729 0.226 -0.876 -0.375 3.585 -1.052
RESID 23 (G): -0.949 ----- 0.492 1.387 ----- 0.279
RESID 24 (D): 6.016 0.164 1.314 -0.952 2.735 -0.322
RESID 25 (K): 10.577 0.154 -0.224 -0.577 0.196 0.320
RESID 26 (Y): -2.000 0.558 -0.559 -2.536 -0.905 0.358
RESID 27 (K): 1.598 0.688 -0.742 -0.518 2.447 0.043
RESID 28 (L): -0.811 0.023 1.057 -1.139 0.571 0.580
RESID 29 (S): 0.543 0.567 0.566 -0.199 0.319 0.187
RESID 30 (K): 2.170 -0.260 -0.107 2.263 -0.337 0.605
RESID 31 (K): 1.402 0.171 0.476 0.304 0.764 0.499
RESID 32 (Q): 2.442 -0.065 1.523 0.081 -0.327 0.003
RESID 33 (L): 0.896 0.229 -1.152 -1.030 -1.022 1.513
RESID 34 (K): 4.069 -0.292 -1.246 1.651 0.182 0.672
RESID 35 (E): -3.212 -0.096 0.309 0.700 -0.627 -0.064
RESID 36 (L): 3.439 -0.442 0.022 1.427 1.142 -0.418
RESID 37 (L): -0.103 -0.156 -1.248 -0.013 0.040 -0.014
RESID 38 (Q): -3.805 -0.521 -0.619 0.385 0.144 0.159
RESID 39 (T): -4.415 0.217 0.959 -1.229 0.836 -0.178
RESID 40 (E): -0.637 0.288 0.472 0.195 -0.467 0.424
RESID 41 (L): -4.184 0.581 2.595 -1.067 -0.499 -0.275
RESID 42 (S): -7.769 -0.707 2.308 3.851 -0.137 -1.460
RESID 43 (G): 4.019 ----- 3.341 1.351 ----- 0.912
RESID 44 (F): 4.560 0.190 1.234 -2.033 -2.928 0.346
RESID 45 (L): 1.295 -0.037 1.807 1.721 0.593 0.418
RESID 46 (D): 0.099 0.074 0.149 1.444 0.127 -0.073
RESID 47 (A): 2.446 -0.032 0.194 -1.831 -0.908 -0.153
RESID 48 (Q): -5.064 -0.162 -0.269 1.365 3.324 -1.077
RESID 49 (K): -0.685 -0.033 -0.954 -1.135 -1.584 0.087
RESID 50 (D): -0.651 0.073 -1.083 -2.224 -1.290 -0.304
RESID 51 (V): 1.190 -0.119 1.316 0.500 -1.148 -0.736
RESID 52 (D): -1.511 0.089 0.876 0.211 1.565 -0.511
RESID 53 (A): -1.100 -0.074 1.276 -0.001 0.658 -0.691
RESID 54 (V): 1.616 -0.365 0.265 1.501 0.515 -0.622
RESID 55 (D): -1.553 -0.120 0.415 -0.029 0.164 -0.012
RESID 56 (K): -2.467 -0.019 0.741 0.077 0.123 0.187
RESID 57 (V): -0.506 0.053 0.515 0.564 0.414 -0.071
RESID 58 (M): -2.217 -0.079 0.868 -0.082 -0.404 0.814
RESID 59 (K): -2.028 -0.092 0.429 -0.229 0.298 0.129
RESID 60 (E): 0.916 -0.007 0.339 0.414 -0.730 -0.507
RESID 61 (L): -0.953 -0.047 -0.687 -0.093 -0.965 0.070
RESID 62 (D): -2.803 0.091 -0.145 -0.633 1.699 -0.433
RESID 63 (E): 0.585 -0.012 0.142 -0.475 -0.443 0.293
RESID 64 (N): 4.145 0.238 0.717 -0.752 -0.068 -0.030
RESID 65 (G): -1.860 ----- 0.383 1.185 ----- -0.854
RESID 66 (D): -2.289 0.195 1.114 1.226 1.272 0.290
RESID 67 (G): 0.136 ----- -1.029 0.604 ----- 0.853
RESID 68 (E): -2.528 0.248 0.221 -0.219 1.337 0.177
RESID 69 (V): 0.405 0.309 -0.342 -0.410 -0.296 0.536
RESID 70 (D): -1.232 0.414 -1.013 -1.359 0.120 0.028
RESID 71 (F): -1.842 -0.432 -0.364 -0.701 1.402 0.601
RESID 72 (Q): -1.205 -0.266 -0.580 1.191 0.938 -0.842
RESID 73 (E): 2.486 -0.126 0.758 0.624 1.145 -0.806
RESID 74 (Y): 1.382 0.026 -1.074 -0.680 -2.112 0.551
RESID 75 (V): 1.784 -0.122 -0.366 1.687 0.778 -0.297
RESID 76 (V): 0.096 -0.181 1.243 0.738 -0.202 0.263
RESID 77 (L): 2.206 0.374 -0.117 0.471 0.444 0.216
RESID 78 (V): 0.940 -0.131 3.685 1.289 0.660 0.569
RESID 79 (A): 5.295 -0.042 -0.113 2.426 -0.006 1.869
RESID 80 (A): -1.656 -0.032 2.318 0.420 -0.502 0.388
RESID 81 (L): 2.599 0.017 0.139 0.438 0.807 0.536
RESID 82 (T): 0.415 0.296 0.365 2.404 -0.416 1.010
RESID 83 (V): 0.755 -0.573 -1.324 -0.750 0.197 0.238
RESID 84 (A): -5.140 0.482 -0.883 -0.968 2.546 -0.315
RESID 85 (C): -1.052 -0.019 -2.387 0.327 3.847 -0.163
RESID 86 (N): -0.275 -0.043 ----- -1.046 3.224 0.009
RESID 87 (N): ----- -0.335 1.857 2.181 1.288 -----
RESID 88 (F): 2.912 -0.144 0.872 0.239 0.643 0.811
RESID 89 (F): -3.350 -0.548 -2.311 -0.035 0.291 -0.571
RESID 90 (W): -0.908 0.062 -1.056 -0.514 3.545 -0.482
RESID 91 (E): -1.462 0.081 -0.360 0.399 0.423 -0.748
RESID 92 (N): 1.485 0.158 -0.695 -1.204 1.423 0.026
DATA CS_STAT_INFO N RMS: 2.846 ppm Count: 90 Average Difference: -0.100 +/- 2.860 ppm
DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 96 Average Difference: -0.019 +/- 0.284 ppm
DATA CS_STAT_INFO C RMS: 1.163 ppm Count: 89 Average Difference: -0.282 +/- 1.135 ppm
DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 91 Average Difference: -0.244 +/- 1.177 ppm
DATA CS_STAT_INFO CB RMS: 1.363 ppm Count: 86 Average Difference: -0.366 +/- 1.321 ppm
DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 90 Average Difference: -0.159 +/- 0.628 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 116.293 2.405
RESID 2 (S): HA 4.691 4.691 4.540 0.151
RESID 2 (S): C 175.496 175.496 175.651 -0.155
RESID 2 (S): CA 57.481 57.481 57.270 0.210
RESID 2 (S): CB 65.371 65.371 64.572 0.799
RESID 2 (S): H 9.211 9.211 8.381 0.830
RESID 3 (E): N 122.860 122.860 121.802 1.058
RESID 3 (E): HA 4.115 4.115 4.085 0.030
RESID 3 (E): C 179.171 179.171 178.822 0.349
RESID 3 (E): CA 60.757 60.757 58.892 1.865
RESID 3 (E): CB 29.039 29.039 29.646 -0.607
RESID 3 (E): H 9.205 9.205 8.894 0.311
RESID 4 (L): N 120.718 120.718 119.990 0.728
RESID 4 (L): HA 4.036 4.036 4.139 -0.103
RESID 4 (L): C 178.360 178.360 178.031 0.329
RESID 4 (L): CA 57.911 57.911 57.394 0.517
RESID 4 (L): CB 42.362 42.362 41.677 0.685
RESID 4 (L): H 8.854 8.854 8.091 0.763
RESID 5 (E): N 118.542 118.542 118.154 0.388
RESID 5 (E): HA 3.255 3.255 3.977 -0.722
RESID 5 (E): C 179.204 179.204 178.774 0.430
RESID 5 (E): CA 59.817 59.817 59.644 0.173
RESID 5 (E): CB 29.203 29.203 29.467 -0.264
RESID 5 (E): H 7.791 7.791 7.650 0.141
RESID 6 (T): N 115.783 115.783 113.561 2.222
RESID 6 (T): HA 4.017 4.017 4.274 -0.257
RESID 6 (T): C 176.807 176.807 175.912 0.895
RESID 6 (T): CA 66.668 66.668 63.873 2.796
RESID 6 (T): CB 68.763 68.763 68.785 -0.022
RESID 6 (T): H 8.371 8.371 7.463 0.908
RESID 7 (A): N 125.707 125.707 125.054 0.653
RESID 7 (A): HA 4.272 4.272 4.046 0.226
RESID 7 (A): C 179.856 179.856 179.645 0.211
RESID 7 (A): CA 55.702 55.702 55.197 0.506
RESID 7 (A): CB 18.230 18.230 18.346 -0.116
RESID 7 (A): H 8.267 8.267 7.814 0.453
RESID 8 (M): N 115.222 115.222 115.364 -0.142
RESID 8 (M): HA 4.858 4.858 4.414 0.444
RESID 8 (M): C 179.635 179.635 178.598 1.037
RESID 8 (M): CA 56.669 56.669 56.418 0.251
RESID 8 (M): CB 29.136 29.136 31.293 -2.157
RESID 8 (M): H 8.106 8.106 7.687 0.419
RESID 9 (E): N 120.456 120.456 119.474 0.982
RESID 9 (E): HA 4.115 4.115 4.147 -0.032
RESID 9 (E): C 179.531 179.531 179.259 0.272
RESID 9 (E): CA 60.631 60.631 59.301 1.330
RESID 9 (E): CB 28.977 28.977 28.884 0.093
RESID 9 (E): H 8.658 8.658 8.025 0.633
RESID 10 (T): N 118.547 118.547 117.446 1.101
RESID 10 (T): HA 4.116 4.116 4.235 -0.119
RESID 10 (T): C 175.942 175.942 176.197 -0.255
RESID 10 (T): CA 67.521 67.521 67.017 0.504
RESID 10 (T): CB 67.933 67.933 68.585 -0.652
RESID 10 (T): H 8.417 8.417 7.679 0.738
RESID 11 (L): N 121.715 121.715 122.712 -0.997
RESID 11 (L): HA 4.067 4.067 4.301 -0.234
RESID 11 (L): C 181.784 181.784 179.213 2.571
RESID 11 (L): CA 60.443 60.443 58.416 2.027
RESID 11 (L): CB 41.993 41.993 41.937 0.056
RESID 11 (L): H 8.324 8.324 7.557 0.767
RESID 12 (I): N 121.081 121.081 119.310 1.771
RESID 12 (I): HA 3.564 3.564 3.726 -0.162
RESID 12 (I): C 176.221 176.221 177.413 -1.192
RESID 12 (I): CA 66.178 66.178 63.343 2.835
RESID 12 (I): CB 38.395 38.395 37.004 1.391
RESID 12 (I): H 8.419 8.419 8.445 -0.026
RESID 13 (N): N 120.254 120.254 118.877 1.377
RESID 13 (N): HA 4.370 4.370 4.478 -0.108
RESID 13 (N): C 179.124 179.124 177.806 1.318
RESID 13 (N): CA 56.615 56.615 56.500 0.115
RESID 13 (N): CB 38.155 38.155 38.795 -0.640
RESID 13 (N): H 8.593 8.593 7.753 0.840
RESID 14 (V): N 121.599 121.599 117.041 4.558
RESID 14 (V): HA 3.856 3.856 3.598 0.258
RESID 14 (V): C 177.155 177.155 177.399 -0.244
RESID 14 (V): CA 66.705 66.705 65.978 0.727
RESID 14 (V): CB 31.884 31.884 31.544 0.340
RESID 14 (V): H 8.838 8.838 7.950 0.888
RESID 15 (F): N 120.139 120.139 120.716 -0.577
RESID 15 (F): HA 3.599 3.599 3.960 -0.361
RESID 15 (F): C 177.601 177.601 176.555 1.046
RESID 15 (F): CA 62.399 62.399 62.009 0.390
RESID 15 (F): CB 39.632 39.632 39.155 0.477
RESID 15 (F): H 7.456 7.456 7.701 -0.245
RESID 16 (H): N 118.175 118.175 118.424 -0.249
RESID 16 (H): HA 5.143 5.143 4.434 0.709
RESID 16 (H): C 177.972 177.972 177.750 0.222
RESID 16 (H): CA 55.795 55.795 58.472 -2.677
RESID 16 (H): CB 30.327 30.327 29.460 0.866
RESID 16 (H): H 9.137 9.137 7.801 1.336
RESID 17 (A): N 121.734 121.734 121.694 0.040
RESID 17 (A): HA 3.820 3.820 3.974 -0.154
RESID 17 (A): C 178.713 178.713 178.688 0.025
RESID 17 (A): CA 54.617 54.617 54.648 -0.031
RESID 17 (A): CB 17.700 17.700 18.063 -0.363
RESID 17 (A): H 8.133 8.133 8.024 0.109
RESID 18 (H): N 113.408 113.408 116.417 -3.009
RESID 18 (H): HA 4.320 4.320 4.635 -0.315
RESID 18 (H): CA 57.837 57.837 57.607 0.230
RESID 18 (H): CB 32.648 32.648 30.441 2.208
RESID 18 (H): H 7.286 7.286 7.430 -0.144
RESID 19 (S): N 120.877 120.877 116.042 4.835
RESID 19 (S): HA 4.124 4.124 4.119 0.005
RESID 19 (S): C 176.676 176.676 176.785 -0.109
RESID 19 (S): CA 60.979 60.979 60.302 0.677
RESID 19 (S): CB 61.813 61.813 62.629 -0.816
RESID 19 (S): H 9.322 9.322 8.095 1.227
RESID 20 (G): N 107.206 107.206 109.252 -2.046
RESID 20 (G): C 174.913 174.913 174.456 0.457
RESID 20 (G): CA 45.281 45.281 45.960 -0.679
RESID 20 (G): H 8.233 8.233 8.254 -0.021
RESID 21 (K): N 118.717 118.717 120.461 -1.744
RESID 21 (K): HA 4.041 4.041 4.203 -0.162
RESID 21 (K): C 176.623 176.623 176.099 0.524
RESID 21 (K): CA 58.185 58.185 56.511 1.673
RESID 21 (K): CB 33.157 33.157 32.657 0.500
RESID 21 (K): H 7.333 7.333 7.363 -0.030
RESID 22 (E): N 116.257 116.257 118.687 -2.430
RESID 22 (E): HA 4.441 4.441 4.101 0.340
RESID 22 (E): C 175.554 175.554 177.497 -1.943
RESID 22 (E): CA 55.488 55.488 57.070 -1.582
RESID 22 (E): CB 31.892 31.892 29.690 2.202
RESID 22 (E): H 7.603 7.603 8.353 -0.750
RESID 23 (G): N 108.614 108.614 107.936 0.678
RESID 23 (G): C 173.976 173.976 173.743 0.233
RESID 23 (G): CA 46.024 46.024 44.609 1.415
RESID 23 (G): H 8.261 8.261 8.419 -0.158
RESID 24 (D): N 124.252 124.252 123.668 0.584
RESID 24 (D): HA 4.559 4.559 4.641 -0.082
RESID 24 (D): C 177.376 177.376 176.677 0.699
RESID 24 (D): CA 53.824 53.824 54.847 -1.023
RESID 24 (D): CB 42.692 42.692 40.270 2.422
RESID 24 (D): H 8.313 8.313 8.595 -0.282
RESID 25 (K): N 125.006 125.006 122.237 2.769
RESID 25 (K): HA 4.137 4.137 4.210 -0.073
RESID 25 (K): C 175.980 175.980 177.553 -1.573
RESID 25 (K): CA 57.436 57.436 58.671 -1.235
RESID 25 (K): CB 32.345 32.345 32.585 -0.240
RESID 25 (K): H 8.327 8.327 7.955 0.372
RESID 26 (Y): N 117.300 117.300 118.079 -0.779
RESID 26 (Y): HA 5.086 5.086 4.463 0.623
RESID 26 (Y): C 175.592 175.592 176.189 -0.597
RESID 26 (Y): CA 57.552 57.552 60.350 -2.798
RESID 26 (Y): CB 38.052 38.052 38.346 -0.294
RESID 26 (Y): H 8.490 8.490 7.969 0.521
RESID 27 (K): N 117.820 117.820 117.318 0.502
RESID 27 (K): HA 5.503 5.503 4.824 0.679
RESID 27 (K): C 174.259 174.259 175.303 -1.044
RESID 27 (K): CA 54.094 54.094 54.406 -0.312
RESID 27 (K): CB 37.626 37.626 34.861 2.765
RESID 27 (K): H 7.793 7.793 7.478 0.315
RESID 28 (L): N 120.282 120.282 124.952 -4.670
RESID 28 (L): HA 4.748 4.748 4.562 0.186
RESID 28 (L): C 176.038 176.038 175.809 0.229
RESID 28 (L): CA 53.042 53.042 53.023 0.019
RESID 28 (L): CB 46.382 46.382 44.670 1.712
RESID 28 (L): H 8.692 8.692 8.555 0.137
RESID 29 (S): N 119.669 119.669 119.990 -0.321
RESID 29 (S): HA 5.121 5.121 4.828 0.293
RESID 29 (S): C 175.936 175.936 175.346 0.590
RESID 29 (S): CA 57.760 57.760 58.193 -0.433
RESID 29 (S): CB 64.689 64.689 64.555 0.134
RESID 29 (S): H 8.797 8.797 8.537 0.260
RESID 30 (K): N 124.194 124.194 120.794 3.400
RESID 30 (K): HA 3.861 3.861 4.254 -0.393
RESID 30 (K): C 178.523 178.523 178.526 -0.003
RESID 30 (K): CA 61.591 61.591 58.396 3.195
RESID 30 (K): CB 32.004 32.004 32.572 -0.568
RESID 30 (K): H 8.842 8.842 8.152 0.690
RESID 31 (K): N 119.922 119.922 120.155 -0.233
RESID 31 (K): HA 4.157 4.157 3.976 0.181
RESID 31 (K): C 179.293 179.293 178.976 0.317
RESID 31 (K): CA 59.426 59.426 59.823 -0.397
RESID 31 (K): CB 32.586 32.586 32.160 0.426
RESID 31 (K): H 8.786 8.786 8.265 0.521
RESID 32 (Q): N 119.859 119.859 117.125 2.734
RESID 32 (Q): HA 4.117 4.117 4.048 0.069
RESID 32 (Q): C 179.272 179.272 178.183 1.089
RESID 32 (Q): CA 58.178 58.178 57.611 0.567
RESID 32 (Q): CB 28.820 28.820 28.301 0.519
RESID 32 (Q): H 7.769 7.769 7.658 0.111
RESID 33 (L): N 122.146 122.146 121.057 1.089
RESID 33 (L): HA 4.045 4.045 3.904 0.141
RESID 33 (L): C 177.408 177.408 178.229 -0.821
RESID 33 (L): CA 57.335 57.335 58.409 -1.074
RESID 33 (L): CB 40.547 40.547 41.876 -1.329
RESID 33 (L): H 8.918 8.918 7.722 1.196
RESID 34 (K): N 120.726 120.726 117.295 3.431
RESID 34 (K): HA 3.626 3.626 3.994 -0.368
RESID 34 (K): C 177.675 177.675 178.678 -1.003
RESID 34 (K): CA 60.985 60.985 59.068 1.917
RESID 34 (K): CB 32.000 32.000 32.170 -0.171
RESID 34 (K): H 8.423 8.423 7.712 0.711
RESID 35 (E): N 116.999 116.999 120.612 -3.613
RESID 35 (E): HA 4.070 4.070 4.116 -0.046
RESID 35 (E): C 179.003 179.003 178.652 0.351
RESID 35 (E): CA 59.502 59.502 59.265 0.237
RESID 35 (E): CB 29.395 29.395 29.845 -0.450
RESID 35 (E): H 7.186 7.186 7.801 -0.615
RESID 36 (L): N 122.908 122.908 119.047 3.861
RESID 36 (L): HA 3.713 3.713 4.098 -0.385
RESID 36 (L): C 178.810 178.810 178.811 -0.001
RESID 36 (L): CA 59.433 59.433 58.262 1.171
RESID 36 (L): CB 42.303 42.303 40.910 1.393
RESID 36 (L): H 8.141 8.141 8.479 -0.338
RESID 37 (L): N 119.746 119.746 118.973 0.773
RESID 37 (L): HA 3.689 3.689 3.891 -0.202
RESID 37 (L): C 178.128 178.128 179.177 -1.049
RESID 37 (L): CA 58.416 58.416 58.047 0.369
RESID 37 (L): CB 41.523 41.523 41.453 0.070
RESID 37 (L): H 8.772 8.772 7.938 0.834
RESID 38 (Q): N 113.312 113.312 116.385 -3.073
RESID 38 (Q): HA 3.767 3.767 4.183 -0.416
RESID 38 (Q): C 177.536 177.536 179.173 -1.637
RESID 38 (Q): CA 58.786 58.786 58.268 0.518
RESID 38 (Q): CB 29.014 29.014 28.300 0.714
RESID 38 (Q): H 8.082 8.082 7.755 0.327
RESID 39 (T): N 109.779 109.779 117.466 -7.687
RESID 39 (T): HA 4.312 4.312 3.997 0.315
RESID 39 (T): C 176.802 176.802 175.950 0.852
RESID 39 (T): CA 64.576 64.576 65.522 -0.946
RESID 39 (T): CB 69.847 69.847 68.788 1.059
RESID 39 (T): H 7.683 7.683 8.068 -0.385
RESID 40 (E): N 118.440 118.440 118.397 0.043
RESID 40 (E): HA 4.716 4.716 4.350 0.366
RESID 40 (E): C 177.106 177.106 175.964 1.142
RESID 40 (E): CA 56.922 56.922 57.356 -0.434
RESID 40 (E): CB 30.262 30.262 30.198 0.064
RESID 40 (E): H 8.971 8.971 8.611 0.360
RESID 41 (L): N 119.219 119.219 118.020 1.199
RESID 41 (L): HA 5.128 5.128 4.625 0.503
RESID 41 (L): C 177.669 177.669 176.984 0.685
RESID 41 (L): CA 53.300 53.300 54.708 -1.408
RESID 41 (L): CB 42.208 42.208 43.513 -1.305
RESID 41 (L): H 7.733 7.733 7.577 0.156
RESID 42 (S): N 112.897 112.897 114.479 -1.582
RESID 42 (S): HA 3.880 3.880 4.140 -0.260
RESID 42 (S): C 176.429 176.429 174.560 1.869
RESID 42 (S): CA 61.867 61.867 59.096 2.771
RESID 42 (S): CB 62.864 62.864 62.597 0.267
RESID 42 (S): H 6.915 6.915 8.577 -1.662
RESID 43 (G): N 114.357 114.357 107.254 7.103
RESID 43 (G): C 178.051 178.051 175.382 2.669
RESID 43 (G): CA 46.844 46.844 45.547 1.297
RESID 43 (G): H 9.244 9.244 8.325 0.919
RESID 44 (F): N 124.297 124.297 122.368 1.929
RESID 44 (F): HA 4.593 4.593 4.281 0.312
RESID 44 (F): C 178.168 178.168 177.215 0.953
RESID 44 (F): CA 57.510 57.510 60.202 -2.692
RESID 44 (F): CB 36.143 36.143 38.303 -2.160
RESID 44 (F): H 8.273 8.273 8.275 -0.002
RESID 45 (L): N 116.097 116.097 113.300 2.797
RESID 45 (L): HA 4.176 4.176 4.350 -0.174
RESID 45 (L): C 179.069 179.069 177.211 1.858
RESID 45 (L): CA 57.580 57.580 55.778 1.802
RESID 45 (L): CB 41.377 41.377 41.129 0.248
RESID 45 (L): H 8.559 8.559 7.736 0.823
RESID 46 (D): N 119.849 119.849 119.863 -0.014
RESID 46 (D): HA 4.713 4.713 4.577 0.136
RESID 46 (D): C 176.152 176.152 175.493 0.659
RESID 46 (D): CA 55.845 55.845 54.082 1.763
RESID 46 (D): CB 41.640 41.640 41.305 0.335
RESID 46 (D): H 7.707 7.707 8.095 -0.388
RESID 47 (A): N 124.027 124.027 121.853 2.174
RESID 47 (A): HA 4.608 4.608 4.608 0.000
RESID 47 (A): C 176.271 176.271 175.547 0.724
RESID 47 (A): CA 50.721 50.721 52.153 -1.432
RESID 47 (A): CB 18.985 18.985 20.245 -1.260
RESID 47 (A): H 7.710 7.710 7.241 0.469
RESID 48 (Q): N 117.138 117.138 120.240 -3.102
RESID 48 (Q): HA 4.115 4.115 4.302 -0.187
RESID 48 (Q): C 175.907 175.907 175.916 -0.009
RESID 48 (Q): CA 57.074 57.074 55.737 1.337
RESID 48 (Q): CB 30.504 30.504 29.215 1.289
RESID 48 (Q): H 7.562 7.562 8.527 -0.965
RESID 49 (K): N 121.265 121.265 125.396 -4.131
RESID 49 (K): HA 4.149 4.149 4.328 -0.179
RESID 49 (K): C 176.157 176.157 176.883 -0.726
RESID 49 (K): CA 56.337 56.337 56.959 -0.622
RESID 49 (K): CB 31.231 31.231 33.117 -1.886
RESID 49 (K): H 7.974 7.974 8.734 -0.760
RESID 50 (D): N 119.019 119.019 120.545 -1.526
RESID 50 (D): HA 4.682 4.682 4.483 0.199
RESID 50 (D): C 175.466 175.466 176.509 -1.043
RESID 50 (D): CA 51.810 51.810 55.013 -3.203
RESID 50 (D): CB 39.955 39.955 41.394 -1.439
RESID 50 (D): H 7.523 7.523 7.788 -0.265
RESID 51 (V): N 121.906 121.906 119.987 1.919
RESID 51 (V): HA 3.861 3.861 4.135 -0.274
RESID 51 (V): C 178.158 178.158 177.228 0.930
RESID 51 (V): CA 64.804 64.804 64.199 0.605
RESID 51 (V): CB 31.831 31.831 32.355 -0.524
RESID 51 (V): H 7.618 7.618 8.221 -0.603
RESID 52 (D): N 119.692 119.692 121.411 -1.719
RESID 52 (D): HA 4.359 4.359 4.317 0.042
RESID 52 (D): C 178.427 178.427 178.158 0.269
RESID 52 (D): CA 57.359 57.359 57.229 0.130
RESID 52 (D): CB 40.921 40.921 39.166 1.755
RESID 52 (D): H 8.081 8.081 8.583 -0.502
RESID 53 (A): N 122.046 122.046 121.264 0.782
RESID 53 (A): HA 4.020 4.020 4.108 -0.088
RESID 53 (A): C 180.602 180.602 179.609 0.993
RESID 53 (A): CA 54.730 54.730 54.640 0.090
RESID 53 (A): CB 18.867 18.867 18.316 0.551
RESID 53 (A): H 7.538 7.538 8.066 -0.528
RESID 54 (V): N 117.817 117.817 116.604 1.213
RESID 54 (V): HA 3.350 3.350 3.670 -0.320
RESID 54 (V): C 177.718 177.718 177.626 0.092
RESID 54 (V): CA 66.667 66.667 65.885 0.783
RESID 54 (V): CB 31.715 31.715 31.686 0.029
RESID 54 (V): H 7.286 7.286 7.909 -0.623
RESID 55 (D): N 119.601 119.601 119.513 0.088
RESID 55 (D): HA 4.287 4.287 4.506 -0.219
RESID 55 (D): C 178.508 178.508 178.068 0.440
RESID 55 (D): CA 57.618 57.618 56.114 1.504
RESID 55 (D): CB 41.227 41.227 40.910 0.317
RESID 55 (D): H 8.456 8.456 8.394 0.062
RESID 56 (K): N 117.890 117.890 121.179 -3.289
RESID 56 (K): HA 3.935 3.935 4.019 -0.084
RESID 56 (K): C 179.509 179.509 178.567 0.942
RESID 56 (K): CA 59.889 59.889 59.400 0.489
RESID 56 (K): CB 32.520 32.520 32.196 0.324
RESID 56 (K): H 7.921 7.921 7.480 0.441
RESID 57 (V): N 119.196 119.196 118.214 0.982
RESID 57 (V): HA 3.722 3.722 3.691 0.031
RESID 57 (V): C 177.928 177.928 177.435 0.493
RESID 57 (V): CA 66.218 66.218 65.581 0.637
RESID 57 (V): CB 32.331 32.331 31.752 0.579
RESID 57 (V): H 7.292 7.292 7.356 -0.064
RESID 58 (M): N 115.902 115.902 118.774 -2.872
RESID 58 (M): HA 4.128 4.128 4.158 -0.030
RESID 58 (M): C 178.952 178.952 177.544 1.408
RESID 58 (M): CA 57.582 57.582 57.818 -0.236
RESID 58 (M): CB 31.511 31.511 32.135 -0.624
RESID 58 (M): H 8.313 8.313 7.534 0.779
RESID 59 (K): N 118.845 118.845 120.282 -1.437
RESID 59 (K): HA 4.072 4.072 3.977 0.095
RESID 59 (K): C 179.149 179.149 178.474 0.675
RESID 59 (K): CA 59.160 59.160 59.109 0.050
RESID 59 (K): CB 32.545 32.545 31.540 1.005
RESID 59 (K): H 8.563 8.563 8.197 0.366
RESID 60 (E): N 119.868 119.868 119.270 0.598
RESID 60 (E): HA 4.032 4.032 4.033 -0.001
RESID 60 (E): C 179.083 179.083 178.859 0.224
RESID 60 (E): CA 59.766 59.766 59.478 0.287
RESID 60 (E): CB 28.757 28.757 29.432 -0.675
RESID 60 (E): H 7.467 7.467 7.668 -0.201
RESID 61 (L): N 116.866 116.866 117.107 -0.241
RESID 61 (L): HA 3.967 3.967 4.052 -0.085
RESID 61 (L): C 177.870 177.870 179.352 -1.482
RESID 61 (L): CA 57.251 57.251 57.327 -0.076
RESID 61 (L): CB 40.770 40.770 41.669 -0.899
RESID 61 (L): H 7.597 7.597 7.262 0.335
RESID 62 (D): N 115.773 115.773 118.680 -2.907
RESID 62 (D): HA 4.487 4.487 4.410 0.077
RESID 62 (D): C 178.871 178.871 178.091 0.780
RESID 62 (D): CA 56.121 56.121 56.398 -0.277
RESID 62 (D): CB 41.826 41.826 40.039 1.787
RESID 62 (D): H 7.509 7.509 7.977 -0.468
RESID 63 (E): N 119.120 119.120 118.403 0.717
RESID 63 (E): HA 4.131 4.131 4.005 0.126
RESID 63 (E): C 176.937 176.937 177.013 -0.076
RESID 63 (E): CA 58.053 58.053 58.899 -0.846
RESID 63 (E): CB 30.119 30.119 30.044 0.075
RESID 63 (E): H 8.068 8.068 8.319 -0.251
RESID 64 (N): N 117.779 117.779 112.976 4.803
RESID 64 (N): HA 5.122 5.122 4.752 0.370
RESID 64 (N): C 176.299 176.299 175.449 0.850
RESID 64 (N): CA 52.221 52.221 53.395 -1.173
RESID 64 (N): CB 38.943 38.943 39.676 -0.733
RESID 64 (N): H 7.719 7.719 7.618 0.101
RESID 65 (G): N 106.860 106.860 109.272 -2.412
RESID 65 (G): C 174.113 174.113 173.908 0.205
RESID 65 (G): CA 47.965 47.965 46.012 1.953
RESID 65 (G): H 7.705 7.705 8.743 -1.038
RESID 66 (D): N 115.761 115.761 117.818 -2.057
RESID 66 (D): HA 4.837 4.837 4.817 0.020
RESID 66 (D): C 177.865 177.865 176.606 1.259
RESID 66 (D): CA 54.199 54.199 52.794 1.405
RESID 66 (D): CB 40.784 40.784 41.736 -0.952
RESID 66 (D): H 8.266 8.266 8.065 0.201
RESID 67 (G): N 109.034 109.034 108.503 0.531
RESID 67 (G): C 172.364 172.364 173.100 -0.736
RESID 67 (G): CA 45.136 45.136 44.198 0.938
RESID 67 (G): H 8.237 8.237 8.363 -0.126
RESID 68 (E): N 117.964 117.964 117.484 0.480
RESID 68 (E): HA 5.169 5.169 5.111 0.058
RESID 68 (E): C 176.201 176.201 175.072 1.129
RESID 68 (E): CA 55.328 55.328 55.312 0.016
RESID 68 (E): CB 33.900 33.900 33.999 -0.099
RESID 68 (E): H 8.415 8.415 8.286 0.129
RESID 69 (V): N 116.232 116.232 120.156 -3.924
RESID 69 (V): HA 4.901 4.901 4.474 0.427
RESID 69 (V): C 174.378 174.378 174.824 -0.446
RESID 69 (V): CA 59.551 59.551 59.982 -0.431
RESID 69 (V): CB 35.098 35.098 35.671 -0.573
RESID 69 (V): H 9.134 9.134 8.970 0.164
RESID 70 (D): N 121.337 121.337 125.153 -3.816
RESID 70 (D): HA 5.531 5.531 4.901 0.630
RESID 70 (D): C 176.081 176.081 176.566 -0.485
RESID 70 (D): CA 51.315 51.315 53.877 -2.562
RESID 70 (D): CB 42.873 42.873 41.841 1.032
RESID 70 (D): H 8.233 8.233 8.614 -0.381
RESID 71 (F): N 119.131 119.131 120.698 -1.567
RESID 71 (F): HA 3.449 3.449 4.319 -0.870
RESID 71 (F): C 176.693 176.693 176.959 -0.266
RESID 71 (F): CA 61.576 61.576 61.680 -0.104
RESID 71 (F): CB 40.468 40.468 39.284 1.184
RESID 71 (F): H 9.370 9.370 8.620 0.750
RESID 72 (Q): N 116.462 116.462 118.190 -1.728
RESID 72 (Q): HA 3.438 3.438 3.795 -0.357
RESID 72 (Q): C 177.396 177.396 177.966 -0.570
RESID 72 (Q): CA 60.767 60.767 59.478 1.289
RESID 72 (Q): CB 28.783 28.783 27.913 0.870
RESID 72 (Q): H 8.096 8.096 8.665 -0.569
RESID 73 (E): N 119.541 119.541 117.976 1.565
RESID 73 (E): HA 3.987 3.987 4.149 -0.162
RESID 73 (E): C 178.861 178.861 178.233 0.628
RESID 73 (E): CA 59.279 59.279 58.984 0.295
RESID 73 (E): CB 30.306 30.306 28.639 1.667
RESID 73 (E): H 8.139 8.139 8.788 -0.649
RESID 74 (Y): N 122.065 122.065 120.707 1.358
RESID 74 (Y): HA 4.322 4.322 4.230 0.092
RESID 74 (Y): C 175.562 175.562 177.031 -1.469
RESID 74 (Y): CA 60.327 60.327 60.790 -0.463
RESID 74 (Y): CB 36.867 36.867 38.373 -1.506
RESID 74 (Y): H 8.157 8.157 7.353 0.804
RESID 75 (V): N 119.872 119.872 116.648 3.224
RESID 75 (V): HA 2.670 2.670 2.942 -0.272
RESID 75 (V): C 177.425 177.425 177.591 -0.166
RESID 75 (V): CA 67.001 67.001 65.620 1.381
RESID 75 (V): CB 30.701 30.701 30.391 0.310
RESID 75 (V): H 7.915 7.915 7.911 0.004
RESID 76 (V): N 119.169 119.169 119.284 -0.115
RESID 76 (V): HA 3.350 3.350 3.544 -0.194
RESID 76 (V): C 178.933 178.933 177.811 1.122
RESID 76 (V): CA 66.800 66.800 66.232 0.568
RESID 76 (V): CB 31.600 31.600 31.283 0.317
RESID 76 (V): H 7.545 7.545 7.177 0.368
RESID 77 (L): N 121.356 121.356 119.567 1.789
RESID 77 (L): HA 4.179 4.179 3.878 0.301
RESID 77 (L): C 179.226 179.226 178.598 0.628
RESID 77 (L): CA 58.273 58.273 57.959 0.314
RESID 77 (L): CB 41.992 41.992 41.763 0.229
RESID 77 (L): H 7.789 7.789 7.368 0.421
RESID 78 (V): N 119.358 119.358 118.381 0.977
RESID 78 (V): HA 3.453 3.453 3.436 0.017
RESID 78 (V): C 180.653 180.653 177.095 3.558
RESID 78 (V): CA 67.253 67.253 66.320 0.933
RESID 78 (V): CB 31.392 31.392 31.317 0.075
RESID 78 (V): H 8.350 8.350 7.596 0.754
RESID 79 (A): N 125.018 125.018 120.218 4.800
RESID 79 (A): HA 4.038 4.038 4.053 -0.015
RESID 79 (A): C 178.321 178.321 178.601 -0.280
RESID 79 (A): CA 56.081 56.081 54.145 1.936
RESID 79 (A): CB 18.289 18.289 17.966 0.323
RESID 79 (A): H 9.009 9.009 7.484 1.525
RESID 80 (A): N 121.933 121.933 123.515 -1.582
RESID 80 (A): HA 4.003 4.003 4.025 -0.022
RESID 80 (A): C 181.548 181.548 179.123 2.425
RESID 80 (A): CA 55.419 55.419 54.983 0.436
RESID 80 (A): CB 17.669 17.669 18.052 -0.383
RESID 80 (A): H 8.311 8.311 7.126 1.185
RESID 81 (L): N 117.563 117.563 115.054 2.509
RESID 81 (L): HA 4.033 4.033 3.960 0.073
RESID 81 (L): C 178.536 178.536 178.592 -0.056
RESID 81 (L): CA 57.663 57.663 57.302 0.361
RESID 81 (L): CB 41.953 41.953 41.083 0.870
RESID 81 (L): H 8.056 8.056 7.476 0.580
RESID 82 (T): N 117.473 117.473 116.908 0.565
RESID 82 (T): HA 3.669 3.669 3.256 0.413
RESID 82 (T): C 176.658 176.658 176.355 0.303
RESID 82 (T): CA 68.836 68.836 66.611 2.225
RESID 82 (T): CB 67.515 67.515 68.371 -0.856
RESID 82 (T): H 8.299 8.299 7.196 1.103
RESID 83 (V): N 121.111 121.111 121.441 -0.330
RESID 83 (V): HA 3.126 3.126 3.624 -0.498
RESID 83 (V): C 176.323 176.323 176.520 -0.197
RESID 83 (V): CA 65.247 65.247 66.121 -0.874
RESID 83 (V): CB 31.022 31.022 31.599 -0.577
RESID 83 (V): H 7.953 7.953 7.769 0.184
RESID 84 (A): N 117.068 117.068 119.658 -2.590
RESID 84 (A): HA 4.573 4.573 3.989 0.585
RESID 84 (A): C 177.919 177.919 178.512 -0.593
RESID 84 (A): CA 54.020 54.020 54.796 -0.776
RESID 84 (A): CB 20.943 20.943 19.029 1.914
RESID 84 (A): H 7.105 7.105 7.728 -0.623
RESID 85 (C): N 112.195 112.195 113.254 -1.059
RESID 85 (C): HA 4.540 4.540 4.632 -0.092
RESID 85 (C): C 173.282 173.282 174.876 -1.594
RESID 85 (C): CA 60.342 60.342 59.111 1.231
RESID 85 (C): CB 32.440 32.440 27.806 4.634
RESID 85 (C): H 7.371 7.371 7.291 0.080
RESID 86 (N): N 118.815 118.815 120.473 -1.658
RESID 86 (N): HA 4.497 4.497 4.613 -0.116
RESID 86 (N): CA 54.737 54.737 55.378 -0.641
RESID 86 (N): CB 42.130 42.130 39.452 2.678
RESID 86 (N): H 8.347 8.347 8.219 0.128
RESID 87 (N): HA 4.325 4.325 5.224 -0.899
RESID 87 (N): C 176.216 176.216 174.515 1.701
RESID 87 (N): CA 56.570 56.570 52.555 4.015
RESID 87 (N): CB 38.479 38.479 38.633 -0.154
RESID 88 (F): N 120.522 120.522 120.151 0.371
RESID 88 (F): HA 4.097 4.097 4.269 -0.172
RESID 88 (F): C 176.803 176.803 176.558 0.245
RESID 88 (F): CA 61.023 61.023 61.800 -0.777
RESID 88 (F): CB 39.682 39.682 39.304 0.378
RESID 88 (F): H 8.642 8.642 8.349 0.293
RESID 89 (F): N 112.727 112.727 114.899 -2.172
RESID 89 (F): HA 3.803 3.803 4.538 -0.735
RESID 89 (F): C 173.691 173.691 177.086 -3.395
RESID 89 (F): CA 59.208 59.208 58.846 0.362
RESID 89 (F): CB 39.029 39.029 39.254 -0.225
RESID 89 (F): H 7.408 7.408 8.265 -0.857
RESID 90 (W): N 118.731 118.731 118.329 0.402
RESID 90 (W): HA 4.590 4.590 4.439 0.151
RESID 90 (W): C 175.269 175.269 177.305 -2.036
RESID 90 (W): CA 56.840 56.840 58.451 -1.611
RESID 90 (W): CB 31.400 31.400 29.506 1.894
RESID 90 (W): H 7.359 7.359 8.093 -0.734
RESID 91 (E): N 121.302 121.302 117.606 3.696
RESID 91 (E): HA 4.342 4.342 3.810 0.532
RESID 91 (E): C 176.081 176.081 176.340 -0.259
RESID 91 (E): CA 56.857 56.857 58.681 -1.825
RESID 91 (E): CB 30.548 30.548 28.766 1.782
RESID 91 (E): H 7.766 7.766 8.285 -0.519
RESID 92 (N): N 120.522 120.522 118.943 1.579
RESID 92 (N): HA 4.767 4.767 4.911 -0.144
RESID 92 (N): C 174.283 174.283 174.106 0.177
RESID 92 (N): CA 53.407 53.407 52.855 0.552
RESID 92 (N): CB 39.276 39.276 39.424 -0.148
RESID 92 (N): H 8.462 8.462 8.437 0.025
N HA C CA CB H
RESID 3 (E): 1.058 0.030 0.349 1.865 -0.607 0.311
RESID 4 (L): 0.728 -0.103 0.329 0.517 0.685 0.763
RESID 5 (E): 0.388 -0.722 0.430 0.173 -0.264 0.141
RESID 6 (T): 2.222 -0.257 0.895 2.796 -0.022 0.908
RESID 7 (A): 0.653 0.226 0.211 0.506 -0.116 0.453
RESID 8 (M): -0.142 0.444 1.037 0.251 -2.157 0.419
RESID 9 (E): 0.982 -0.032 0.272 1.330 0.093 0.633
RESID 10 (T): 1.101 -0.119 -0.255 0.504 -0.652 0.738
RESID 11 (L): -0.997 -0.234 2.571 2.027 0.056 0.767
RESID 12 (I): 1.771 -0.162 -1.192 2.835 1.391 -0.026
RESID 13 (N): 1.377 -0.108 1.318 0.115 -0.640 0.840
RESID 14 (V): 4.558 0.258 -0.244 0.727 0.340 0.888
RESID 15 (F): -0.577 -0.361 1.046 0.390 0.477 -0.245
RESID 16 (H): -0.249 0.709 0.222 -2.677 0.866 1.336
RESID 17 (A): 0.040 -0.154 0.025 -0.031 -0.363 0.109
RESID 18 (H): -3.009 -0.315 ----- 0.230 2.208 -0.144
RESID 19 (S): 4.835 0.005 -0.109 0.677 -0.816 1.227
RESID 20 (G): -2.046 ----- 0.457 -0.679 ----- -0.021
RESID 21 (K): -1.744 -0.162 0.524 1.673 0.500 -0.030
RESID 22 (E): -2.430 0.340 -1.943 -1.582 2.202 -0.750
RESID 23 (G): 0.678 ----- 0.233 1.415 ----- -0.158
RESID 24 (D): 0.584 -0.082 0.699 -1.023 2.422 -0.282
RESID 25 (K): 2.769 -0.073 -1.573 -1.235 -0.240 0.372
RESID 26 (Y): -0.779 0.623 -0.597 -2.798 -0.294 0.521
RESID 27 (K): 0.502 0.679 -1.044 -0.312 2.765 0.315
RESID 28 (L): -4.670 0.186 0.229 0.019 1.712 0.137
RESID 29 (S): -0.321 0.293 0.590 -0.433 0.134 0.260
RESID 30 (K): 3.400 -0.393 -0.003 3.195 -0.568 0.690
RESID 31 (K): -0.233 0.181 0.317 -0.397 0.426 0.521
RESID 32 (Q): 2.734 0.069 1.089 0.567 0.519 0.111
RESID 33 (L): 1.089 0.141 -0.821 -1.074 -1.329 1.196
RESID 34 (K): 3.431 -0.368 -1.003 1.917 -0.171 0.711
RESID 35 (E): -3.613 -0.046 0.351 0.237 -0.450 -0.615
RESID 36 (L): 3.861 -0.385 -0.001 1.171 1.393 -0.338
RESID 37 (L): 0.773 -0.202 -1.049 0.369 0.070 0.834
RESID 38 (Q): -3.073 -0.416 -1.637 0.518 0.714 0.327
RESID 39 (T): -7.687 0.315 0.852 -0.946 1.059 -0.385
RESID 40 (E): 0.043 0.366 1.142 -0.434 0.064 0.360
RESID 41 (L): 1.199 0.503 0.685 -1.408 -1.305 0.156
RESID 42 (S): -1.582 -0.260 1.869 2.771 0.267 -1.662
RESID 43 (G): 7.103 ----- 2.669 1.297 ----- 0.919
RESID 44 (F): 1.929 0.312 0.953 -2.692 -2.160 -0.002
RESID 45 (L): 2.797 -0.174 1.858 1.802 0.248 0.823
RESID 46 (D): -0.014 0.136 0.659 1.763 0.335 -0.388
RESID 47 (A): 2.174 0.000 0.724 -1.432 -1.260 0.469
RESID 48 (Q): -3.102 -0.187 -0.009 1.337 1.289 -0.965
RESID 49 (K): -4.131 -0.179 -0.726 -0.622 -1.886 -0.760
RESID 50 (D): -1.526 0.199 -1.043 -3.203 -1.439 -0.265
RESID 51 (V): 1.919 -0.274 0.930 0.605 -0.524 -0.603
RESID 52 (D): -1.719 0.042 0.269 0.130 1.755 -0.502
RESID 53 (A): 0.782 -0.088 0.993 0.090 0.551 -0.528
RESID 54 (V): 1.213 -0.320 0.092 0.783 0.029 -0.623
RESID 55 (D): 0.088 -0.219 0.440 1.504 0.317 0.062
RESID 56 (K): -3.289 -0.084 0.942 0.489 0.324 0.441
RESID 57 (V): 0.982 0.031 0.493 0.637 0.579 -0.064
RESID 58 (M): -2.872 -0.030 1.408 -0.236 -0.624 0.779
RESID 59 (K): -1.437 0.095 0.675 0.050 1.005 0.366
RESID 60 (E): 0.598 -0.001 0.224 0.287 -0.675 -0.201
RESID 61 (L): -0.241 -0.085 -1.482 -0.076 -0.899 0.335
RESID 62 (D): -2.907 0.077 0.780 -0.277 1.787 -0.468
RESID 63 (E): 0.717 0.126 -0.076 -0.846 0.075 -0.251
RESID 64 (N): 4.803 0.370 0.850 -1.173 -0.733 0.101
RESID 65 (G): -2.412 ----- 0.205 1.953 ----- -1.038
RESID 66 (D): -2.057 0.020 1.259 1.405 -0.952 0.201
RESID 67 (G): 0.531 ----- -0.736 0.938 ----- -0.126
RESID 68 (E): 0.480 0.058 1.129 0.016 -0.099 0.129
RESID 69 (V): -3.924 0.427 -0.446 -0.431 -0.573 0.164
RESID 70 (D): -3.816 0.630 -0.485 -2.562 1.032 -0.381
RESID 71 (F): -1.567 -0.870 -0.266 -0.104 1.184 0.750
RESID 72 (Q): -1.728 -0.357 -0.570 1.289 0.870 -0.569
RESID 73 (E): 1.565 -0.162 0.628 0.295 1.667 -0.649
RESID 74 (Y): 1.358 0.092 -1.469 -0.463 -1.506 0.804
RESID 75 (V): 3.224 -0.272 -0.166 1.381 0.310 0.004
RESID 76 (V): -0.115 -0.194 1.122 0.568 0.317 0.368
RESID 77 (L): 1.789 0.301 0.628 0.314 0.229 0.421
RESID 78 (V): 0.977 0.017 3.558 0.933 0.075 0.754
RESID 79 (A): 4.800 -0.015 -0.280 1.936 0.323 1.525
RESID 80 (A): -1.582 -0.022 2.425 0.436 -0.383 1.185
RESID 81 (L): 2.509 0.073 -0.056 0.361 0.870 0.580
RESID 82 (T): 0.565 0.413 0.303 2.225 -0.856 1.103
RESID 83 (V): -0.330 -0.498 -0.197 -0.874 -0.577 0.184
RESID 84 (A): -2.590 0.585 -0.593 -0.776 1.914 -0.623
RESID 85 (C): -1.059 -0.092 -1.594 1.231 4.634 0.080
RESID 86 (N): -1.658 -0.116 ----- -0.641 2.678 0.128
RESID 87 (N): ----- -0.899 1.701 4.015 -0.154 -----
RESID 88 (F): 0.371 -0.172 0.245 -0.777 0.378 0.293
RESID 89 (F): -2.172 -0.735 -3.395 0.362 -0.225 -0.857
RESID 90 (W): 0.402 0.151 -2.036 -1.611 1.894 -0.734
RESID 91 (E): 3.696 0.532 -0.259 -1.825 1.782 -0.519
RESID 92 (N): 1.579 -0.144 0.177 0.552 -0.148 0.025
DATA CS_STAT_INFO N RMS: 2.450 ppm Count: 90 Average Difference: -0.141 +/- 2.459 ppm
DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 96 Average Difference: -0.008 +/- 0.319 ppm
DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 89 Average Difference: -0.209 +/- 1.086 ppm
DATA CS_STAT_INFO CA RMS: 1.371 ppm Count: 91 Average Difference: -0.267 +/- 1.352 ppm
DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 86 Average Difference: -0.278 +/- 1.160 ppm
DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 90 Average Difference: -0.157 +/- 0.607 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 117.025 1.673
RESID 2 (S): HA 4.691 4.691 4.638 0.053
RESID 2 (S): C 175.496 175.496 174.969 0.527
RESID 2 (S): CA 57.481 57.481 57.740 -0.259
RESID 2 (S): CB 65.371 65.371 65.518 -0.147
RESID 2 (S): H 9.211 9.211 8.248 0.963
RESID 3 (E): N 122.860 122.860 122.020 0.840
RESID 3 (E): HA 4.115 4.115 4.169 -0.054
RESID 3 (E): C 179.171 179.171 178.833 0.338
RESID 3 (E): CA 60.757 60.757 58.796 1.961
RESID 3 (E): CB 29.039 29.039 29.655 -0.616
RESID 3 (E): H 9.205 9.205 8.938 0.267
RESID 4 (L): N 120.718 120.718 119.713 1.005
RESID 4 (L): HA 4.036 4.036 4.108 -0.072
RESID 4 (L): C 178.360 178.360 178.222 0.138
RESID 4 (L): CA 57.911 57.911 57.614 0.297
RESID 4 (L): CB 42.362 42.362 41.706 0.656
RESID 4 (L): H 8.854 8.854 7.990 0.864
RESID 5 (E): N 118.542 118.542 117.994 0.548
RESID 5 (E): HA 3.255 3.255 3.963 -0.708
RESID 5 (E): C 179.204 179.204 179.169 0.035
RESID 5 (E): CA 59.817 59.817 59.514 0.303
RESID 5 (E): CB 29.203 29.203 29.396 -0.193
RESID 5 (E): H 7.791 7.791 7.862 -0.071
RESID 6 (T): N 115.783 115.783 113.821 1.962
RESID 6 (T): HA 4.017 4.017 4.076 -0.059
RESID 6 (T): C 176.807 176.807 175.734 1.073
RESID 6 (T): CA 66.668 66.668 64.889 1.779
RESID 6 (T): CB 68.763 68.763 68.798 -0.035
RESID 6 (T): H 8.371 8.371 7.695 0.676
RESID 7 (A): N 125.707 125.707 124.012 1.695
RESID 7 (A): HA 4.272 4.272 4.037 0.235
RESID 7 (A): C 179.856 179.856 179.490 0.366
RESID 7 (A): CA 55.702 55.702 55.145 0.557
RESID 7 (A): CB 18.230 18.230 18.289 -0.059
RESID 7 (A): H 8.267 8.267 7.519 0.748
RESID 8 (M): N 115.222 115.222 115.843 -0.621
RESID 8 (M): HA 4.858 4.858 4.423 0.435
RESID 8 (M): C 179.635 179.635 178.663 0.972
RESID 8 (M): CA 56.669 56.669 56.567 0.102
RESID 8 (M): CB 29.136 29.136 31.347 -2.211
RESID 8 (M): H 8.106 8.106 7.661 0.445
RESID 9 (E): N 120.456 120.456 118.803 1.653
RESID 9 (E): HA 4.115 4.115 4.159 -0.044
RESID 9 (E): C 179.531 179.531 179.373 0.158
RESID 9 (E): CA 60.631 60.631 59.059 1.572
RESID 9 (E): CB 28.977 28.977 28.893 0.084
RESID 9 (E): H 8.658 8.658 7.797 0.861
RESID 10 (T): N 118.547 118.547 116.939 1.608
RESID 10 (T): HA 4.116 4.116 4.178 -0.062
RESID 10 (T): C 175.942 175.942 176.135 -0.193
RESID 10 (T): CA 67.521 67.521 66.151 1.370
RESID 10 (T): CB 67.933 67.933 69.000 -1.067
RESID 10 (T): H 8.417 8.417 7.855 0.562
RESID 11 (L): N 121.715 121.715 122.567 -0.852
RESID 11 (L): HA 4.067 4.067 4.304 -0.237
RESID 11 (L): C 181.784 181.784 178.836 2.948
RESID 11 (L): CA 60.443 60.443 58.305 2.138
RESID 11 (L): CB 41.993 41.993 42.378 -0.385
RESID 11 (L): H 8.324 8.324 7.488 0.836
RESID 12 (I): N 121.081 121.081 119.090 1.991
RESID 12 (I): HA 3.564 3.564 3.829 -0.265
RESID 12 (I): C 176.221 176.221 176.863 -0.642
RESID 12 (I): CA 66.178 66.178 64.439 1.739
RESID 12 (I): CB 38.395 38.395 37.658 0.737
RESID 12 (I): H 8.419 8.419 8.150 0.269
RESID 13 (N): N 120.254 120.254 117.794 2.460
RESID 13 (N): HA 4.370 4.370 4.532 -0.162
RESID 13 (N): C 179.124 179.124 177.475 1.649
RESID 13 (N): CA 56.615 56.615 55.973 0.642
RESID 13 (N): CB 38.155 38.155 38.014 0.141
RESID 13 (N): H 8.593 8.593 7.964 0.629
RESID 14 (V): N 121.599 121.599 116.349 5.250
RESID 14 (V): HA 3.856 3.856 3.732 0.124
RESID 14 (V): C 177.155 177.155 176.976 0.179
RESID 14 (V): CA 66.705 66.705 64.151 2.554
RESID 14 (V): CB 31.884 31.884 30.808 1.076
RESID 14 (V): H 8.838 8.838 7.346 1.492
RESID 15 (F): N 120.139 120.139 123.575 -3.436
RESID 15 (F): HA 3.599 3.599 3.975 -0.376
RESID 15 (F): C 177.601 177.601 176.332 1.269
RESID 15 (F): CA 62.399 62.399 62.465 -0.066
RESID 15 (F): CB 39.632 39.632 39.347 0.285
RESID 15 (F): H 7.456 7.456 7.437 0.019
RESID 16 (H): N 118.175 118.175 118.448 -0.273
RESID 16 (H): HA 5.143 5.143 4.344 0.799
RESID 16 (H): C 177.972 177.972 177.281 0.691
RESID 16 (H): CA 55.795 55.795 57.871 -2.076
RESID 16 (H): CB 30.327 30.327 28.421 1.906
RESID 16 (H): H 9.137 9.137 8.427 0.710
RESID 17 (A): N 121.734 121.734 121.940 -0.206
RESID 17 (A): HA 3.820 3.820 4.013 -0.193
RESID 17 (A): C 178.713 178.713 179.026 -0.313
RESID 17 (A): CA 54.617 54.617 54.557 0.060
RESID 17 (A): CB 17.700 17.700 18.069 -0.369
RESID 17 (A): H 8.133 8.133 6.712 1.421
RESID 18 (H): N 113.408 113.408 115.612 -2.204
RESID 18 (H): HA 4.320 4.320 4.458 -0.138
RESID 18 (H): CA 57.837 57.837 57.445 0.392
RESID 18 (H): CB 32.648 32.648 30.003 2.645
RESID 18 (H): H 7.286 7.286 7.482 -0.196
RESID 19 (S): N 120.877 120.877 116.374 4.503
RESID 19 (S): HA 4.124 4.124 4.134 -0.010
RESID 19 (S): C 176.676 176.676 176.308 0.368
RESID 19 (S): CA 60.979 60.979 60.991 -0.012
RESID 19 (S): CB 61.813 61.813 62.644 -0.831
RESID 19 (S): H 9.322 9.322 8.268 1.054
RESID 20 (G): N 107.206 107.206 108.856 -1.650
RESID 20 (G): C 174.913 174.913 174.230 0.683
RESID 20 (G): CA 45.281 45.281 45.749 -0.468
RESID 20 (G): H 8.233 8.233 8.170 0.063
RESID 21 (K): N 118.717 118.717 117.769 0.948
RESID 21 (K): HA 4.041 4.041 4.526 -0.485
RESID 21 (K): C 176.623 176.623 174.740 1.883
RESID 21 (K): CA 58.185 58.185 54.685 3.500
RESID 21 (K): CB 33.157 33.157 34.424 -1.267
RESID 21 (K): H 7.333 7.333 7.412 -0.079
RESID 22 (E): N 116.257 116.257 117.723 -1.466
RESID 22 (E): HA 4.441 4.441 3.958 0.483
RESID 22 (E): C 175.554 175.554 176.210 -0.656
RESID 22 (E): CA 55.488 55.488 56.898 -1.410
RESID 22 (E): CB 31.892 31.892 29.086 2.806
RESID 22 (E): H 7.603 7.603 8.659 -1.056
RESID 23 (G): N 108.614 108.614 112.032 -3.418
RESID 23 (G): C 173.976 173.976 173.386 0.590
RESID 23 (G): CA 46.024 46.024 44.692 1.332
RESID 23 (G): H 8.261 8.261 8.440 -0.179
RESID 24 (D): N 124.252 124.252 123.066 1.186
RESID 24 (D): HA 4.559 4.559 4.626 -0.067
RESID 24 (D): C 177.376 177.376 176.904 0.472
RESID 24 (D): CA 53.824 53.824 53.858 -0.035
RESID 24 (D): CB 42.692 42.692 42.026 0.666
RESID 24 (D): H 8.313 8.313 8.510 -0.197
RESID 25 (K): N 125.006 125.006 122.282 2.724
RESID 25 (K): HA 4.137 4.137 4.310 -0.173
RESID 25 (K): C 175.980 175.980 174.976 1.004
RESID 25 (K): CA 57.436 57.436 56.679 0.757
RESID 25 (K): CB 32.345 32.345 30.971 1.374
RESID 25 (K): H 8.327 8.327 8.457 -0.130
RESID 26 (Y): N 117.300 117.300 116.651 0.649
RESID 26 (Y): HA 5.086 5.086 4.575 0.511
RESID 26 (Y): C 175.592 175.592 174.918 0.674
RESID 26 (Y): CA 57.552 57.552 58.973 -1.421
RESID 26 (Y): CB 38.052 38.052 41.142 -3.090
RESID 26 (Y): H 8.490 8.490 7.389 1.101
RESID 27 (K): N 117.820 117.820 119.004 -1.184
RESID 27 (K): HA 5.503 5.503 4.747 0.756
RESID 27 (K): C 174.259 174.259 174.308 -0.049
RESID 27 (K): CA 54.094 54.094 55.071 -0.976
RESID 27 (K): CB 37.626 37.626 35.905 1.721
RESID 27 (K): H 7.793 7.793 7.680 0.113
RESID 28 (L): N 120.282 120.282 121.293 -1.011
RESID 28 (L): HA 4.748 4.748 4.511 0.237
RESID 28 (L): C 176.038 176.038 176.358 -0.320
RESID 28 (L): CA 53.042 53.042 53.735 -0.693
RESID 28 (L): CB 46.382 46.382 44.422 1.960
RESID 28 (L): H 8.692 8.692 8.766 -0.074
RESID 29 (S): N 119.669 119.669 115.918 3.751
RESID 29 (S): HA 5.121 5.121 4.731 0.390
RESID 29 (S): C 175.936 175.936 175.553 0.383
RESID 29 (S): CA 57.760 57.760 57.429 0.331
RESID 29 (S): CB 64.689 64.689 65.330 -0.641
RESID 29 (S): H 8.797 8.797 8.428 0.369
RESID 30 (K): N 124.194 124.194 123.115 1.079
RESID 30 (K): HA 3.861 3.861 4.108 -0.247
RESID 30 (K): C 178.523 178.523 178.416 0.107
RESID 30 (K): CA 61.591 61.591 59.911 1.680
RESID 30 (K): CB 32.004 32.004 32.257 -0.253
RESID 30 (K): H 8.842 8.842 8.850 -0.008
RESID 31 (K): N 119.922 119.922 119.490 0.432
RESID 31 (K): HA 4.157 4.157 3.988 0.169
RESID 31 (K): C 179.293 179.293 179.508 -0.215
RESID 31 (K): CA 59.426 59.426 59.458 -0.032
RESID 31 (K): CB 32.586 32.586 31.937 0.649
RESID 31 (K): H 8.786 8.786 8.082 0.704
RESID 32 (Q): N 119.859 119.859 118.050 1.809
RESID 32 (Q): HA 4.117 4.117 4.024 0.093
RESID 32 (Q): C 179.272 179.272 178.023 1.249
RESID 32 (Q): CA 58.178 58.178 58.149 0.029
RESID 32 (Q): CB 28.820 28.820 28.148 0.672
RESID 32 (Q): H 7.769 7.769 7.624 0.145
RESID 33 (L): N 122.146 122.146 120.454 1.692
RESID 33 (L): HA 4.045 4.045 4.016 0.029
RESID 33 (L): C 177.408 177.408 178.572 -1.164
RESID 33 (L): CA 57.335 57.335 57.862 -0.527
RESID 33 (L): CB 40.547 40.547 41.962 -1.415
RESID 33 (L): H 8.918 8.918 7.636 1.282
RESID 34 (K): N 120.726 120.726 116.687 4.039
RESID 34 (K): HA 3.626 3.626 4.068 -0.442
RESID 34 (K): C 177.675 177.675 178.611 -0.936
RESID 34 (K): CA 60.985 60.985 59.148 1.837
RESID 34 (K): CB 32.000 32.000 32.190 -0.189
RESID 34 (K): H 8.423 8.423 7.808 0.615
RESID 35 (E): N 116.999 116.999 121.000 -4.001
RESID 35 (E): HA 4.070 4.070 4.097 -0.027
RESID 35 (E): C 179.003 179.003 178.732 0.271
RESID 35 (E): CA 59.502 59.502 59.239 0.263
RESID 35 (E): CB 29.395 29.395 29.832 -0.437
RESID 35 (E): H 7.186 7.186 7.761 -0.575
RESID 36 (L): N 122.908 122.908 118.290 4.618
RESID 36 (L): HA 3.713 3.713 4.196 -0.483
RESID 36 (L): C 178.810 178.810 178.604 0.206
RESID 36 (L): CA 59.433 59.433 57.999 1.434
RESID 36 (L): CB 42.303 42.303 41.229 1.074
RESID 36 (L): H 8.141 8.141 8.298 -0.157
RESID 37 (L): N 119.746 119.746 121.165 -1.419
RESID 37 (L): HA 3.689 3.689 3.838 -0.149
RESID 37 (L): C 178.128 178.128 179.156 -1.028
RESID 37 (L): CA 58.416 58.416 58.398 0.018
RESID 37 (L): CB 41.523 41.523 41.376 0.147
RESID 37 (L): H 8.772 8.772 7.753 1.019
RESID 38 (Q): N 113.312 113.312 117.425 -4.113
RESID 38 (Q): HA 3.767 3.767 4.065 -0.298
RESID 38 (Q): C 177.536 177.536 178.218 -0.682
RESID 38 (Q): CA 58.786 58.786 58.592 0.194
RESID 38 (Q): CB 29.014 29.014 28.671 0.343
RESID 38 (Q): H 8.082 8.082 7.976 0.106
RESID 39 (T): N 109.779 109.779 114.523 -4.744
RESID 39 (T): HA 4.312 4.312 4.073 0.239
RESID 39 (T): C 176.802 176.802 176.076 0.726
RESID 39 (T): CA 64.576 64.576 64.962 -0.386
RESID 39 (T): CB 69.847 69.847 68.761 1.086
RESID 39 (T): H 7.683 7.683 7.653 0.030
RESID 40 (E): N 118.440 118.440 119.575 -1.135
RESID 40 (E): HA 4.716 4.716 4.251 0.465
RESID 40 (E): C 177.106 177.106 177.971 -0.865
RESID 40 (E): CA 56.922 56.922 58.157 -1.235
RESID 40 (E): CB 30.262 30.262 30.128 0.134
RESID 40 (E): H 8.971 8.971 8.354 0.617
RESID 41 (L): N 119.219 119.219 120.816 -1.597
RESID 41 (L): HA 5.128 5.128 4.312 0.816
RESID 41 (L): C 177.669 177.669 177.448 0.221
RESID 41 (L): CA 53.300 53.300 55.565 -2.265
RESID 41 (L): CB 42.208 42.208 42.508 -0.300
RESID 41 (L): H 7.733 7.733 8.430 -0.697
RESID 42 (S): N 112.897 112.897 110.224 2.673
RESID 42 (S): HA 3.880 3.880 4.246 -0.366
RESID 42 (S): C 176.429 176.429 174.404 2.025
RESID 42 (S): CA 61.867 61.867 58.034 3.833
RESID 42 (S): CB 62.864 62.864 62.666 0.198
RESID 42 (S): H 6.915 6.915 8.457 -1.542
RESID 43 (G): N 114.357 114.357 108.122 6.235
RESID 43 (G): C 178.051 178.051 175.239 2.812
RESID 43 (G): CA 46.844 46.844 44.727 2.117
RESID 43 (G): H 9.244 9.244 8.026 1.218
RESID 44 (F): N 124.297 124.297 122.338 1.959
RESID 44 (F): HA 4.593 4.593 4.238 0.355
RESID 44 (F): C 178.168 178.168 177.359 0.809
RESID 44 (F): CA 57.510 57.510 60.157 -2.647
RESID 44 (F): CB 36.143 36.143 38.049 -1.906
RESID 44 (F): H 8.273 8.273 7.745 0.528
RESID 45 (L): N 116.097 116.097 114.648 1.449
RESID 45 (L): HA 4.176 4.176 4.222 -0.046
RESID 45 (L): C 179.069 179.069 177.642 1.427
RESID 45 (L): CA 57.580 57.580 57.305 0.275
RESID 45 (L): CB 41.377 41.377 40.867 0.510
RESID 45 (L): H 8.559 8.559 8.044 0.515
RESID 46 (D): N 119.849 119.849 120.688 -0.839
RESID 46 (D): HA 4.713 4.713 4.611 0.102
RESID 46 (D): C 176.152 176.152 176.180 -0.028
RESID 46 (D): CA 55.845 55.845 54.844 1.000
RESID 46 (D): CB 41.640 41.640 41.182 0.458
RESID 46 (D): H 7.707 7.707 7.856 -0.149
RESID 47 (A): N 124.027 124.027 121.465 2.562
RESID 47 (A): HA 4.608 4.608 4.695 -0.087
RESID 47 (A): C 176.271 176.271 175.902 0.369
RESID 47 (A): CA 50.721 50.721 51.811 -1.090
RESID 47 (A): CB 18.985 18.985 19.802 -0.817
RESID 47 (A): H 7.710 7.710 7.735 -0.025
RESID 48 (Q): N 117.138 117.138 118.765 -1.627
RESID 48 (Q): HA 4.115 4.115 4.265 -0.150
RESID 48 (Q): C 175.907 175.907 176.129 -0.222
RESID 48 (Q): CA 57.074 57.074 55.850 1.224
RESID 48 (Q): CB 30.504 30.504 29.131 1.373
RESID 48 (Q): H 7.562 7.562 7.752 -0.190
RESID 49 (K): N 121.265 121.265 123.956 -2.691
RESID 49 (K): HA 4.149 4.149 4.404 -0.255
RESID 49 (K): C 176.157 176.157 177.085 -0.928
RESID 49 (K): CA 56.337 56.337 56.797 -0.460
RESID 49 (K): CB 31.231 31.231 32.739 -1.508
RESID 49 (K): H 7.974 7.974 8.838 -0.864
RESID 50 (D): N 119.019 119.019 120.512 -1.493
RESID 50 (D): HA 4.682 4.682 4.779 -0.097
RESID 50 (D): C 175.466 175.466 177.406 -1.940
RESID 50 (D): CA 51.810 51.810 54.178 -2.368
RESID 50 (D): CB 39.955 39.955 41.430 -1.475
RESID 50 (D): H 7.523 7.523 8.420 -0.897
RESID 51 (V): N 121.906 121.906 123.766 -1.860
RESID 51 (V): HA 3.861 3.861 3.971 -0.110
RESID 51 (V): C 178.158 178.158 177.030 1.128
RESID 51 (V): CA 64.804 64.804 64.539 0.265
RESID 51 (V): CB 31.831 31.831 32.414 -0.583
RESID 51 (V): H 7.618 7.618 8.429 -0.811
RESID 52 (D): N 119.692 119.692 121.564 -1.872
RESID 52 (D): HA 4.359 4.359 4.368 -0.009
RESID 52 (D): C 178.427 178.427 177.952 0.475
RESID 52 (D): CA 57.359 57.359 57.036 0.323
RESID 52 (D): CB 40.921 40.921 39.491 1.430
RESID 52 (D): H 8.081 8.081 8.543 -0.462
RESID 53 (A): N 122.046 122.046 121.612 0.434
RESID 53 (A): HA 4.020 4.020 4.113 -0.093
RESID 53 (A): C 180.602 180.602 179.682 0.920
RESID 53 (A): CA 54.730 54.730 54.627 0.103
RESID 53 (A): CB 18.867 18.867 18.282 0.586
RESID 53 (A): H 7.538 7.538 8.029 -0.491
RESID 54 (V): N 117.817 117.817 117.166 0.651
RESID 54 (V): HA 3.350 3.350 3.711 -0.361
RESID 54 (V): C 177.718 177.718 177.753 -0.035
RESID 54 (V): CA 66.667 66.667 66.038 0.629
RESID 54 (V): CB 31.715 31.715 31.148 0.567
RESID 54 (V): H 7.286 7.286 7.434 -0.148
RESID 55 (D): N 119.601 119.601 119.641 -0.040
RESID 55 (D): HA 4.287 4.287 4.489 -0.202
RESID 55 (D): C 178.508 178.508 177.990 0.518
RESID 55 (D): CA 57.618 57.618 56.353 1.265
RESID 55 (D): CB 41.227 41.227 40.575 0.652
RESID 55 (D): H 8.456 8.456 8.123 0.333
RESID 56 (K): N 117.890 117.890 121.122 -3.232
RESID 56 (K): HA 3.935 3.935 4.045 -0.110
RESID 56 (K): C 179.509 179.509 178.844 0.665
RESID 56 (K): CA 59.889 59.889 59.140 0.749
RESID 56 (K): CB 32.520 32.520 32.144 0.376
RESID 56 (K): H 7.921 7.921 7.592 0.329
RESID 57 (V): N 119.196 119.196 119.502 -0.306
RESID 57 (V): HA 3.722 3.722 3.766 -0.044
RESID 57 (V): C 177.928 177.928 177.188 0.740
RESID 57 (V): CA 66.218 66.218 65.247 0.971
RESID 57 (V): CB 32.331 32.331 31.429 0.902
RESID 57 (V): H 7.292 7.292 7.337 -0.045
RESID 58 (M): N 115.902 115.902 118.930 -3.028
RESID 58 (M): HA 4.128 4.128 4.037 0.091
RESID 58 (M): C 178.952 178.952 177.889 1.063
RESID 58 (M): CA 57.582 57.582 59.135 -1.553
RESID 58 (M): CB 31.511 31.511 32.068 -0.557
RESID 58 (M): H 8.313 8.313 7.460 0.853
RESID 59 (K): N 118.845 118.845 119.299 -0.454
RESID 59 (K): HA 4.072 4.072 4.233 -0.161
RESID 59 (K): C 179.149 179.149 178.383 0.766
RESID 59 (K): CA 59.160 59.160 59.366 -0.206
RESID 59 (K): CB 32.545 32.545 31.865 0.680
RESID 59 (K): H 8.563 8.563 7.684 0.879
RESID 60 (E): N 119.868 119.868 119.094 0.774
RESID 60 (E): HA 4.032 4.032 4.029 0.003
RESID 60 (E): C 179.083 179.083 178.576 0.507
RESID 60 (E): CA 59.766 59.766 59.722 0.044
RESID 60 (E): CB 28.757 28.757 29.323 -0.566
RESID 60 (E): H 7.467 7.467 7.594 -0.127
RESID 61 (L): N 116.866 116.866 117.477 -0.611
RESID 61 (L): HA 3.967 3.967 4.044 -0.077
RESID 61 (L): C 177.870 177.870 178.001 -0.131
RESID 61 (L): CA 57.251 57.251 57.237 0.014
RESID 61 (L): CB 40.770 40.770 41.778 -1.008
RESID 61 (L): H 7.597 7.597 7.419 0.178
RESID 62 (D): N 115.773 115.773 117.988 -2.215
RESID 62 (D): HA 4.487 4.487 4.419 0.068
RESID 62 (D): C 178.871 178.871 179.583 -0.712
RESID 62 (D): CA 56.121 56.121 57.059 -0.938
RESID 62 (D): CB 41.826 41.826 40.570 1.256
RESID 62 (D): H 7.509 7.509 7.618 -0.109
RESID 63 (E): N 119.120 119.120 119.478 -0.358
RESID 63 (E): HA 4.131 4.131 4.181 -0.050
RESID 63 (E): C 176.937 176.937 178.166 -1.229
RESID 63 (E): CA 58.053 58.053 58.692 -0.639
RESID 63 (E): CB 30.119 30.119 30.103 0.016
RESID 63 (E): H 8.068 8.068 7.905 0.163
RESID 64 (N): N 117.779 117.779 116.983 0.796
RESID 64 (N): HA 5.122 5.122 4.853 0.269
RESID 64 (N): C 176.299 176.299 175.565 0.734
RESID 64 (N): CA 52.221 52.221 53.029 -0.808
RESID 64 (N): CB 38.943 38.943 38.420 0.522
RESID 64 (N): H 7.719 7.719 8.195 -0.476
RESID 65 (G): N 106.860 106.860 109.299 -2.439
RESID 65 (G): C 174.113 174.113 173.907 0.206
RESID 65 (G): CA 47.965 47.965 45.345 2.620
RESID 65 (G): H 7.705 7.705 7.917 -0.212
RESID 66 (D): N 115.761 115.761 121.972 -6.211
RESID 66 (D): HA 4.837 4.837 4.729 0.108
RESID 66 (D): C 177.865 177.865 176.613 1.252
RESID 66 (D): CA 54.199 54.199 54.004 0.195
RESID 66 (D): CB 40.784 40.784 41.847 -1.063
RESID 66 (D): H 8.266 8.266 8.152 0.114
RESID 67 (G): N 109.034 109.034 106.963 2.071
RESID 67 (G): C 172.364 172.364 172.478 -0.114
RESID 67 (G): CA 45.136 45.136 44.764 0.372
RESID 67 (G): H 8.237 8.237 8.104 0.133
RESID 68 (E): N 117.964 117.964 118.721 -0.757
RESID 68 (E): HA 5.169 5.169 4.088 1.081
RESID 68 (E): C 176.201 176.201 174.627 1.574
RESID 68 (E): CA 55.328 55.328 57.300 -1.972
RESID 68 (E): CB 33.900 33.900 29.734 4.166
RESID 68 (E): H 8.415 8.415 8.501 -0.086
RESID 69 (V): N 116.232 116.232 122.208 -5.976
RESID 69 (V): HA 4.901 4.901 4.414 0.487
RESID 69 (V): C 174.378 174.378 174.676 -0.298
RESID 69 (V): CA 59.551 59.551 60.170 -0.619
RESID 69 (V): CB 35.098 35.098 36.683 -1.585
RESID 69 (V): H 9.134 9.134 9.013 0.121
RESID 70 (D): N 121.337 121.337 127.639 -6.302
RESID 70 (D): HA 5.531 5.531 4.859 0.672
RESID 70 (D): C 176.081 176.081 176.569 -0.488
RESID 70 (D): CA 51.315 51.315 52.434 -1.119
RESID 70 (D): CB 42.873 42.873 43.264 -0.391
RESID 70 (D): H 8.233 8.233 8.343 -0.110
RESID 71 (F): N 119.131 119.131 123.802 -4.671
RESID 71 (F): HA 3.449 3.449 3.711 -0.262
RESID 71 (F): C 176.693 176.693 176.740 -0.047
RESID 71 (F): CA 61.576 61.576 61.739 -0.163
RESID 71 (F): CB 40.468 40.468 39.362 1.106
RESID 71 (F): H 9.370 9.370 8.809 0.561
RESID 72 (Q): N 116.462 116.462 117.620 -1.158
RESID 72 (Q): HA 3.438 3.438 3.794 -0.356
RESID 72 (Q): C 177.396 177.396 177.930 -0.534
RESID 72 (Q): CA 60.767 60.767 59.537 1.230
RESID 72 (Q): CB 28.783 28.783 28.156 0.627
RESID 72 (Q): H 8.096 8.096 8.339 -0.243
RESID 73 (E): N 119.541 119.541 118.375 1.166
RESID 73 (E): HA 3.987 3.987 4.069 -0.082
RESID 73 (E): C 178.861 178.861 178.637 0.224
RESID 73 (E): CA 59.279 59.279 58.988 0.291
RESID 73 (E): CB 30.306 30.306 29.263 1.043
RESID 73 (E): H 8.139 8.139 8.699 -0.560
RESID 74 (Y): N 122.065 122.065 121.125 0.940
RESID 74 (Y): HA 4.322 4.322 4.273 0.049
RESID 74 (Y): C 175.562 175.562 177.049 -1.487
RESID 74 (Y): CA 60.327 60.327 61.286 -0.959
RESID 74 (Y): CB 36.867 36.867 38.961 -2.094
RESID 74 (Y): H 8.157 8.157 7.820 0.337
RESID 75 (V): N 119.872 119.872 117.953 1.919
RESID 75 (V): HA 2.670 2.670 2.941 -0.271
RESID 75 (V): C 177.425 177.425 177.898 -0.473
RESID 75 (V): CA 67.001 67.001 65.343 1.658
RESID 75 (V): CB 30.701 30.701 30.001 0.700
RESID 75 (V): H 7.915 7.915 8.121 -0.206
RESID 76 (V): N 119.169 119.169 119.757 -0.588
RESID 76 (V): HA 3.350 3.350 3.610 -0.260
RESID 76 (V): C 178.933 178.933 178.086 0.847
RESID 76 (V): CA 66.800 66.800 65.669 1.131
RESID 76 (V): CB 31.600 31.600 30.902 0.698
RESID 76 (V): H 7.545 7.545 7.635 -0.090
RESID 77 (L): N 121.356 121.356 119.589 1.767
RESID 77 (L): HA 4.179 4.179 3.949 0.230
RESID 77 (L): C 179.226 179.226 178.457 0.769
RESID 77 (L): CA 58.273 58.273 57.517 0.756
RESID 77 (L): CB 41.992 41.992 41.846 0.146
RESID 77 (L): H 7.789 7.789 7.155 0.634
RESID 78 (V): N 119.358 119.358 117.772 1.586
RESID 78 (V): HA 3.453 3.453 3.541 -0.088
RESID 78 (V): C 180.653 180.653 177.027 3.626
RESID 78 (V): CA 67.253 67.253 65.995 1.258
RESID 78 (V): CB 31.392 31.392 30.913 0.479
RESID 78 (V): H 8.350 8.350 7.628 0.723
RESID 79 (A): N 125.018 125.018 119.384 5.634
RESID 79 (A): HA 4.038 4.038 4.081 -0.043
RESID 79 (A): C 178.321 178.321 178.904 -0.583
RESID 79 (A): CA 56.081 56.081 53.969 2.112
RESID 79 (A): CB 18.289 18.289 18.108 0.181
RESID 79 (A): H 9.009 9.009 7.132 1.877
RESID 80 (A): N 121.933 121.933 123.280 -1.347
RESID 80 (A): HA 4.003 4.003 4.011 -0.008
RESID 80 (A): C 181.548 181.548 179.227 2.321
RESID 80 (A): CA 55.419 55.419 54.966 0.453
RESID 80 (A): CB 17.669 17.669 18.050 -0.381
RESID 80 (A): H 8.311 8.311 7.155 1.156
RESID 81 (L): N 117.563 117.563 114.175 3.388
RESID 81 (L): HA 4.033 4.033 4.037 -0.004
RESID 81 (L): C 178.536 178.536 178.305 0.231
RESID 81 (L): CA 57.663 57.663 57.144 0.519
RESID 81 (L): CB 41.953 41.953 41.242 0.711
RESID 81 (L): H 8.056 8.056 7.584 0.472
RESID 82 (T): N 117.473 117.473 116.109 1.364
RESID 82 (T): HA 3.669 3.669 3.611 0.058
RESID 82 (T): C 176.658 176.658 176.312 0.346
RESID 82 (T): CA 68.836 68.836 66.277 2.559
RESID 82 (T): CB 67.515 67.515 68.213 -0.698
RESID 82 (T): H 8.299 8.299 7.425 0.874
RESID 83 (V): N 121.111 121.111 120.492 0.619
RESID 83 (V): HA 3.126 3.126 3.695 -0.569
RESID 83 (V): C 176.323 176.323 176.396 -0.073
RESID 83 (V): CA 65.247 65.247 65.328 -0.081
RESID 83 (V): CB 31.022 31.022 31.116 -0.094
RESID 83 (V): H 7.953 7.953 7.535 0.418
RESID 84 (A): N 117.068 117.068 120.024 -2.956
RESID 84 (A): HA 4.573 4.573 3.915 0.658
RESID 84 (A): C 177.919 177.919 178.371 -0.452
RESID 84 (A): CA 54.020 54.020 54.716 -0.696
RESID 84 (A): CB 20.943 20.943 18.873 2.070
RESID 84 (A): H 7.105 7.105 7.492 -0.387
RESID 85 (C): N 112.195 112.195 111.925 0.270
RESID 85 (C): HA 4.540 4.540 4.458 0.082
RESID 85 (C): C 173.282 173.282 175.117 -1.835
RESID 85 (C): CA 60.342 60.342 57.743 2.599
RESID 85 (C): CB 32.440 32.440 29.306 3.134
RESID 85 (C): H 7.371 7.371 7.062 0.309
RESID 86 (N): N 118.815 118.815 122.888 -4.073
RESID 86 (N): HA 4.497 4.497 4.648 -0.151
RESID 86 (N): CA 54.737 54.737 55.172 -0.435
RESID 86 (N): CB 42.130 42.130 39.019 3.111
RESID 86 (N): H 8.347 8.347 7.872 0.475
RESID 87 (N): HA 4.325 4.325 5.008 -0.683
RESID 87 (N): C 176.216 176.216 174.723 1.493
RESID 87 (N): CA 56.570 56.570 52.487 4.083
RESID 87 (N): CB 38.479 38.479 38.805 -0.326
RESID 88 (F): N 120.522 120.522 118.146 2.376
RESID 88 (F): HA 4.097 4.097 4.191 -0.094
RESID 88 (F): C 176.803 176.803 175.579 1.224
RESID 88 (F): CA 61.023 61.023 59.796 1.227
RESID 88 (F): CB 39.682 39.682 39.310 0.372
RESID 88 (F): H 8.642 8.642 8.635 0.007
RESID 89 (F): N 112.727 112.727 114.507 -1.780
RESID 89 (F): HA 3.803 3.803 4.549 -0.746
RESID 89 (F): C 173.691 173.691 175.789 -2.098
RESID 89 (F): CA 59.208 59.208 58.964 0.244
RESID 89 (F): CB 39.029 39.029 39.886 -0.857
RESID 89 (F): H 7.408 7.408 7.745 -0.337
RESID 90 (W): N 118.731 118.731 120.535 -1.804
RESID 90 (W): HA 4.590 4.590 4.854 -0.264
RESID 90 (W): C 175.269 175.269 176.850 -1.581
RESID 90 (W): CA 56.840 56.840 57.665 -0.825
RESID 90 (W): CB 31.400 31.400 28.504 2.896
RESID 90 (W): H 7.359 7.359 8.658 -1.299
RESID 91 (E): N 121.302 121.302 119.359 1.943
RESID 91 (E): HA 4.342 4.342 4.255 0.087
RESID 91 (E): C 176.081 176.081 176.643 -0.562
RESID 91 (E): CA 56.857 56.857 58.203 -1.346
RESID 91 (E): CB 30.548 30.548 29.653 0.895
RESID 91 (E): H 7.766 7.766 8.068 -0.302
RESID 92 (N): N 120.522 120.522 117.978 2.544
RESID 92 (N): HA 4.767 4.767 4.880 -0.113
RESID 92 (N): C 174.283 174.283 174.349 -0.066
RESID 92 (N): CA 53.407 53.407 52.753 0.654
RESID 92 (N): CB 39.276 39.276 39.359 -0.083
RESID 92 (N): H 8.462 8.462 8.025 0.437
N HA C CA CB H
RESID 3 (E): 0.840 -0.054 0.338 1.961 -0.616 0.267
RESID 4 (L): 1.005 -0.072 0.138 0.297 0.656 0.864
RESID 5 (E): 0.548 -0.708 0.035 0.303 -0.193 -0.071
RESID 6 (T): 1.962 -0.059 1.073 1.779 -0.035 0.676
RESID 7 (A): 1.695 0.235 0.366 0.557 -0.059 0.748
RESID 8 (M): -0.621 0.435 0.972 0.102 -2.211 0.445
RESID 9 (E): 1.653 -0.044 0.158 1.572 0.084 0.861
RESID 10 (T): 1.608 -0.062 -0.193 1.370 -1.067 0.562
RESID 11 (L): -0.852 -0.237 2.948 2.138 -0.385 0.836
RESID 12 (I): 1.991 -0.265 -0.642 1.739 0.737 0.269
RESID 13 (N): 2.460 -0.162 1.649 0.642 0.141 0.629
RESID 14 (V): 5.250 0.124 0.179 2.554 1.076 1.492
RESID 15 (F): -3.436 -0.376 1.269 -0.066 0.285 0.019
RESID 16 (H): -0.273 0.799 0.691 -2.076 1.906 0.710
RESID 17 (A): -0.206 -0.193 -0.313 0.060 -0.369 1.421
RESID 18 (H): -2.204 -0.138 ----- 0.392 2.645 -0.196
RESID 19 (S): 4.503 -0.010 0.368 -0.012 -0.831 1.054
RESID 20 (G): -1.650 ----- 0.683 -0.468 ----- 0.063
RESID 21 (K): 0.948 -0.485 1.883 3.500 -1.267 -0.079
RESID 22 (E): -1.466 0.483 -0.656 -1.410 2.806 -1.056
RESID 23 (G): -3.418 ----- 0.590 1.332 ----- -0.179
RESID 24 (D): 1.186 -0.067 0.472 -0.035 0.666 -0.197
RESID 25 (K): 2.724 -0.173 1.004 0.757 1.374 -0.130
RESID 26 (Y): 0.649 0.511 0.674 -1.421 -3.090 1.101
RESID 27 (K): -1.184 0.756 -0.049 -0.976 1.721 0.113
RESID 28 (L): -1.011 0.237 -0.320 -0.693 1.960 -0.074
RESID 29 (S): 3.751 0.390 0.383 0.331 -0.641 0.369
RESID 30 (K): 1.079 -0.247 0.107 1.680 -0.253 -0.008
RESID 31 (K): 0.432 0.169 -0.215 -0.032 0.649 0.704
RESID 32 (Q): 1.809 0.093 1.249 0.029 0.672 0.145
RESID 33 (L): 1.692 0.029 -1.164 -0.527 -1.415 1.282
RESID 34 (K): 4.039 -0.442 -0.936 1.837 -0.189 0.615
RESID 35 (E): -4.001 -0.027 0.271 0.263 -0.437 -0.575
RESID 36 (L): 4.618 -0.483 0.206 1.434 1.074 -0.157
RESID 37 (L): -1.419 -0.149 -1.028 0.018 0.147 1.019
RESID 38 (Q): -4.113 -0.298 -0.682 0.194 0.343 0.106
RESID 39 (T): -4.744 0.239 0.726 -0.386 1.086 0.030
RESID 40 (E): -1.135 0.465 -0.865 -1.235 0.134 0.617
RESID 41 (L): -1.597 0.816 0.221 -2.265 -0.300 -0.697
RESID 42 (S): 2.673 -0.366 2.025 3.833 0.198 -1.542
RESID 43 (G): 6.235 ----- 2.812 2.117 ----- 1.218
RESID 44 (F): 1.959 0.355 0.809 -2.647 -1.906 0.528
RESID 45 (L): 1.449 -0.046 1.427 0.275 0.510 0.515
RESID 46 (D): -0.839 0.102 -0.028 1.000 0.458 -0.149
RESID 47 (A): 2.562 -0.087 0.369 -1.090 -0.817 -0.025
RESID 48 (Q): -1.627 -0.150 -0.222 1.224 1.373 -0.190
RESID 49 (K): -2.691 -0.255 -0.928 -0.460 -1.508 -0.864
RESID 50 (D): -1.493 -0.097 -1.940 -2.368 -1.475 -0.897
RESID 51 (V): -1.860 -0.110 1.128 0.265 -0.583 -0.811
RESID 52 (D): -1.872 -0.009 0.475 0.323 1.430 -0.462
RESID 53 (A): 0.434 -0.093 0.920 0.103 0.586 -0.491
RESID 54 (V): 0.651 -0.361 -0.035 0.629 0.567 -0.148
RESID 55 (D): -0.040 -0.202 0.518 1.265 0.652 0.333
RESID 56 (K): -3.232 -0.110 0.665 0.749 0.376 0.329
RESID 57 (V): -0.306 -0.044 0.740 0.971 0.902 -0.045
RESID 58 (M): -3.028 0.091 1.063 -1.553 -0.557 0.853
RESID 59 (K): -0.454 -0.161 0.766 -0.206 0.680 0.879
RESID 60 (E): 0.774 0.003 0.507 0.044 -0.566 -0.127
RESID 61 (L): -0.611 -0.077 -0.131 0.014 -1.008 0.178
RESID 62 (D): -2.215 0.068 -0.712 -0.938 1.256 -0.109
RESID 63 (E): -0.358 -0.050 -1.229 -0.639 0.016 0.163
RESID 64 (N): 0.796 0.269 0.734 -0.808 0.522 -0.476
RESID 65 (G): -2.439 ----- 0.206 2.620 ----- -0.212
RESID 66 (D): -6.211 0.108 1.252 0.195 -1.063 0.114
RESID 67 (G): 2.071 ----- -0.114 0.372 ----- 0.133
RESID 68 (E): -0.757 1.081 1.574 -1.972 4.166 -0.086
RESID 69 (V): -5.976 0.487 -0.298 -0.619 -1.585 0.121
RESID 70 (D): -6.302 0.672 -0.488 -1.119 -0.391 -0.110
RESID 71 (F): -4.671 -0.262 -0.047 -0.163 1.106 0.561
RESID 72 (Q): -1.158 -0.356 -0.534 1.230 0.627 -0.243
RESID 73 (E): 1.166 -0.082 0.224 0.291 1.043 -0.560
RESID 74 (Y): 0.940 0.049 -1.487 -0.959 -2.094 0.337
RESID 75 (V): 1.919 -0.271 -0.473 1.658 0.700 -0.206
RESID 76 (V): -0.588 -0.260 0.847 1.131 0.698 -0.090
RESID 77 (L): 1.767 0.230 0.769 0.756 0.146 0.634
RESID 78 (V): 1.586 -0.088 3.626 1.258 0.479 0.723
RESID 79 (A): 5.634 -0.043 -0.583 2.112 0.181 1.877
RESID 80 (A): -1.347 -0.008 2.321 0.453 -0.381 1.156
RESID 81 (L): 3.388 -0.004 0.231 0.519 0.711 0.472
RESID 82 (T): 1.364 0.058 0.346 2.559 -0.698 0.874
RESID 83 (V): 0.619 -0.569 -0.073 -0.081 -0.094 0.418
RESID 84 (A): -2.956 0.658 -0.452 -0.696 2.070 -0.387
RESID 85 (C): 0.270 0.082 -1.835 2.599 3.134 0.309
RESID 86 (N): -4.073 -0.151 ----- -0.435 3.111 0.475
RESID 87 (N): ----- -0.683 1.493 4.083 -0.326 -----
RESID 88 (F): 2.376 -0.094 1.224 1.227 0.372 0.007
RESID 89 (F): -1.780 -0.746 -2.098 0.244 -0.857 -0.337
RESID 90 (W): -1.804 -0.264 -1.581 -0.825 2.896 -1.299
RESID 91 (E): 1.943 0.087 -0.562 -1.346 0.895 -0.302
RESID 92 (N): 2.544 -0.113 -0.066 0.654 -0.083 0.437
DATA CS_STAT_INFO N RMS: 2.587 ppm Count: 90 Average Difference: 0.009 +/- 2.602 ppm
DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 96 Average Difference: -0.009 +/- 0.329 ppm
DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 89 Average Difference: -0.284 +/- 1.028 ppm
DATA CS_STAT_INFO CA RMS: 1.375 ppm Count: 91 Average Difference: -0.361 +/- 1.334 ppm
DATA CS_STAT_INFO CB RMS: 1.270 ppm Count: 86 Average Difference: -0.262 +/- 1.250 ppm
DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 90 Average Difference: -0.200 +/- 0.623 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 114.828 3.870
RESID 2 (S): HA 4.691 4.691 4.789 -0.098
RESID 2 (S): C 175.496 175.496 174.609 0.887
RESID 2 (S): CA 57.481 57.481 57.330 0.151
RESID 2 (S): CB 65.371 65.371 66.340 -0.969
RESID 2 (S): H 9.211 9.211 8.313 0.898
RESID 3 (E): N 122.860 122.860 121.443 1.417
RESID 3 (E): HA 4.115 4.115 4.152 -0.037
RESID 3 (E): C 179.171 179.171 178.728 0.443
RESID 3 (E): CA 60.757 60.757 58.791 1.966
RESID 3 (E): CB 29.039 29.039 29.784 -0.745
RESID 3 (E): H 9.205 9.205 8.834 0.371
RESID 4 (L): N 120.718 120.718 119.767 0.951
RESID 4 (L): HA 4.036 4.036 4.115 -0.079
RESID 4 (L): C 178.360 178.360 178.118 0.242
RESID 4 (L): CA 57.911 57.911 57.486 0.425
RESID 4 (L): CB 42.362 42.362 41.673 0.689
RESID 4 (L): H 8.854 8.854 8.055 0.799
RESID 5 (E): N 118.542 118.542 118.067 0.475
RESID 5 (E): HA 3.255 3.255 4.001 -0.746
RESID 5 (E): C 179.204 179.204 178.762 0.442
RESID 5 (E): CA 59.817 59.817 59.663 0.154
RESID 5 (E): CB 29.203 29.203 29.486 -0.283
RESID 5 (E): H 7.791 7.791 7.527 0.264
RESID 6 (T): N 115.783 115.783 114.025 1.758
RESID 6 (T): HA 4.017 4.017 4.201 -0.184
RESID 6 (T): C 176.807 176.807 175.757 1.050
RESID 6 (T): CA 66.668 66.668 64.284 2.384
RESID 6 (T): CB 68.763 68.763 68.845 -0.082
RESID 6 (T): H 8.371 8.371 7.606 0.765
RESID 7 (A): N 125.707 125.707 124.819 0.888
RESID 7 (A): HA 4.272 4.272 4.051 0.221
RESID 7 (A): C 179.856 179.856 179.413 0.443
RESID 7 (A): CA 55.702 55.702 55.119 0.583
RESID 7 (A): CB 18.230 18.230 18.372 -0.142
RESID 7 (A): H 8.267 8.267 7.868 0.399
RESID 8 (M): N 115.222 115.222 115.336 -0.114
RESID 8 (M): HA 4.858 4.858 4.460 0.398
RESID 8 (M): C 179.635 179.635 178.563 1.072
RESID 8 (M): CA 56.669 56.669 56.453 0.216
RESID 8 (M): CB 29.136 29.136 31.273 -2.137
RESID 8 (M): H 8.106 8.106 7.681 0.425
RESID 9 (E): N 120.456 120.456 119.650 0.806
RESID 9 (E): HA 4.115 4.115 4.126 -0.011
RESID 9 (E): C 179.531 179.531 179.457 0.074
RESID 9 (E): CA 60.631 60.631 59.293 1.338
RESID 9 (E): CB 28.977 28.977 28.903 0.074
RESID 9 (E): H 8.658 8.658 8.068 0.590
RESID 10 (T): N 118.547 118.547 117.472 1.075
RESID 10 (T): HA 4.116 4.116 4.131 -0.015
RESID 10 (T): C 175.942 175.942 176.304 -0.362
RESID 10 (T): CA 67.521 67.521 66.723 0.798
RESID 10 (T): CB 67.933 67.933 68.895 -0.962
RESID 10 (T): H 8.417 8.417 7.923 0.494
RESID 11 (L): N 121.715 121.715 122.974 -1.259
RESID 11 (L): HA 4.067 4.067 4.289 -0.222
RESID 11 (L): C 181.784 181.784 179.056 2.728
RESID 11 (L): CA 60.443 60.443 58.498 1.946
RESID 11 (L): CB 41.993 41.993 42.126 -0.133
RESID 11 (L): H 8.324 8.324 7.600 0.724
RESID 12 (I): N 121.081 121.081 119.883 1.198
RESID 12 (I): HA 3.564 3.564 3.870 -0.306
RESID 12 (I): C 176.221 176.221 177.641 -1.420
RESID 12 (I): CA 66.178 66.178 64.066 2.112
RESID 12 (I): CB 38.395 38.395 36.916 1.479
RESID 12 (I): H 8.419 8.419 8.504 -0.085
RESID 13 (N): N 120.254 120.254 118.875 1.379
RESID 13 (N): HA 4.370 4.370 4.521 -0.151
RESID 13 (N): C 179.124 179.124 177.881 1.243
RESID 13 (N): CA 56.615 56.615 55.998 0.617
RESID 13 (N): CB 38.155 38.155 38.344 -0.189
RESID 13 (N): H 8.593 8.593 8.006 0.587
RESID 14 (V): N 121.599 121.599 119.259 2.340
RESID 14 (V): HA 3.856 3.856 3.367 0.489
RESID 14 (V): C 177.155 177.155 177.207 -0.052
RESID 14 (V): CA 66.705 66.705 66.161 0.544
RESID 14 (V): CB 31.884 31.884 31.828 0.056
RESID 14 (V): H 8.838 8.838 7.443 1.395
RESID 15 (F): N 120.139 120.139 121.756 -1.617
RESID 15 (F): HA 3.599 3.599 3.769 -0.170
RESID 15 (F): C 177.601 177.601 176.679 0.922
RESID 15 (F): CA 62.399 62.399 61.899 0.500
RESID 15 (F): CB 39.632 39.632 39.073 0.559
RESID 15 (F): H 7.456 7.456 8.344 -0.888
RESID 16 (H): N 118.175 118.175 116.673 1.502
RESID 16 (H): HA 5.143 5.143 4.442 0.701
RESID 16 (H): C 177.972 177.972 177.039 0.933
RESID 16 (H): CA 55.795 55.795 56.606 -0.811
RESID 16 (H): CB 30.327 30.327 28.586 1.741
RESID 16 (H): H 9.137 9.137 8.006 1.131
RESID 17 (A): N 121.734 121.734 122.943 -1.209
RESID 17 (A): HA 3.820 3.820 4.028 -0.208
RESID 17 (A): C 178.713 178.713 178.771 -0.058
RESID 17 (A): CA 54.617 54.617 54.556 0.061
RESID 17 (A): CB 17.700 17.700 17.997 -0.297
RESID 17 (A): H 8.133 8.133 6.838 1.295
RESID 18 (H): N 113.408 113.408 115.666 -2.258
RESID 18 (H): HA 4.320 4.320 4.545 -0.225
RESID 18 (H): CA 57.837 57.837 57.592 0.245
RESID 18 (H): CB 32.648 32.648 30.179 2.469
RESID 18 (H): H 7.286 7.286 7.588 -0.302
RESID 19 (S): N 120.877 120.877 116.372 4.505
RESID 19 (S): HA 4.124 4.124 4.095 0.029
RESID 19 (S): C 176.676 176.676 176.609 0.067
RESID 19 (S): CA 60.979 60.979 60.916 0.063
RESID 19 (S): CB 61.813 61.813 63.031 -1.218
RESID 19 (S): H 9.322 9.322 7.560 1.762
RESID 20 (G): N 107.206 107.206 109.329 -2.123
RESID 20 (G): C 174.913 174.913 175.020 -0.107
RESID 20 (G): CA 45.281 45.281 45.801 -0.520
RESID 20 (G): H 8.233 8.233 7.975 0.258
RESID 21 (K): N 118.717 118.717 121.202 -2.485
RESID 21 (K): HA 4.041 4.041 4.225 -0.184
RESID 21 (K): C 176.623 176.623 177.004 -0.381
RESID 21 (K): CA 58.185 58.185 57.865 0.320
RESID 21 (K): CB 33.157 33.157 32.744 0.413
RESID 21 (K): H 7.333 7.333 7.458 -0.125
RESID 22 (E): N 116.257 116.257 118.265 -2.008
RESID 22 (E): HA 4.441 4.441 4.394 0.047
RESID 22 (E): C 175.554 175.554 176.620 -1.066
RESID 22 (E): CA 55.488 55.488 56.139 -0.651
RESID 22 (E): CB 31.892 31.892 30.954 0.938
RESID 22 (E): H 7.603 7.603 8.361 -0.758
RESID 23 (G): N 108.614 108.614 110.168 -1.554
RESID 23 (G): C 173.976 173.976 174.326 -0.350
RESID 23 (G): CA 46.024 46.024 44.587 1.437
RESID 23 (G): H 8.261 8.261 8.417 -0.156
RESID 24 (D): N 124.252 124.252 122.308 1.944
RESID 24 (D): HA 4.559 4.559 4.545 0.014
RESID 24 (D): C 177.376 177.376 175.854 1.522
RESID 24 (D): CA 53.824 53.824 54.755 -0.931
RESID 24 (D): CB 42.692 42.692 41.191 1.501
RESID 24 (D): H 8.313 8.313 8.576 -0.263
RESID 25 (K): N 125.006 125.006 116.642 8.364
RESID 25 (K): HA 4.137 4.137 4.249 -0.112
RESID 25 (K): C 175.980 175.980 175.967 0.013
RESID 25 (K): CA 57.436 57.436 56.692 0.744
RESID 25 (K): CB 32.345 32.345 34.240 -1.895
RESID 25 (K): H 8.327 8.327 8.136 0.191
RESID 26 (Y): N 117.300 117.300 117.150 0.150
RESID 26 (Y): HA 5.086 5.086 4.640 0.446
RESID 26 (Y): C 175.592 175.592 175.351 0.241
RESID 26 (Y): CA 57.552 57.552 58.070 -0.518
RESID 26 (Y): CB 38.052 38.052 39.624 -1.572
RESID 26 (Y): H 8.490 8.490 8.017 0.473
RESID 27 (K): N 117.820 117.820 118.767 -0.947
RESID 27 (K): HA 5.503 5.503 4.780 0.723
RESID 27 (K): C 174.259 174.259 174.868 -0.609
RESID 27 (K): CA 54.094 54.094 54.888 -0.794
RESID 27 (K): CB 37.626 37.626 35.778 1.848
RESID 27 (K): H 7.793 7.793 7.553 0.240
RESID 28 (L): N 120.282 120.282 121.998 -1.716
RESID 28 (L): HA 4.748 4.748 4.594 0.154
RESID 28 (L): C 176.038 176.038 175.104 0.934
RESID 28 (L): CA 53.042 53.042 53.709 -0.667
RESID 28 (L): CB 46.382 46.382 45.824 0.558
RESID 28 (L): H 8.692 8.692 8.578 0.114
RESID 29 (S): N 119.669 119.669 116.169 3.500
RESID 29 (S): HA 5.121 5.121 4.699 0.422
RESID 29 (S): C 175.936 175.936 175.547 0.389
RESID 29 (S): CA 57.760 57.760 56.319 1.441
RESID 29 (S): CB 64.689 64.689 64.867 -0.178
RESID 29 (S): H 8.797 8.797 8.574 0.223
RESID 30 (K): N 124.194 124.194 122.906 1.288
RESID 30 (K): HA 3.861 3.861 4.114 -0.253
RESID 30 (K): C 178.523 178.523 179.076 -0.553
RESID 30 (K): CA 61.591 61.591 59.591 2.000
RESID 30 (K): CB 32.004 32.004 32.543 -0.539
RESID 30 (K): H 8.842 8.842 8.805 0.037
RESID 31 (K): N 119.922 119.922 119.445 0.477
RESID 31 (K): HA 4.157 4.157 4.037 0.120
RESID 31 (K): C 179.293 179.293 178.434 0.859
RESID 31 (K): CA 59.426 59.426 58.878 0.548
RESID 31 (K): CB 32.586 32.586 31.846 0.739
RESID 31 (K): H 8.786 8.786 8.281 0.505
RESID 32 (Q): N 119.859 119.859 117.919 1.940
RESID 32 (Q): HA 4.117 4.117 4.081 0.036
RESID 32 (Q): C 179.272 179.272 177.853 1.419
RESID 32 (Q): CA 58.178 58.178 58.509 -0.331
RESID 32 (Q): CB 28.820 28.820 28.679 0.141
RESID 32 (Q): H 7.769 7.769 7.514 0.255
RESID 33 (L): N 122.146 122.146 121.436 0.710
RESID 33 (L): HA 4.045 4.045 3.879 0.166
RESID 33 (L): C 177.408 177.408 178.752 -1.344
RESID 33 (L): CA 57.335 57.335 58.332 -0.997
RESID 33 (L): CB 40.547 40.547 41.567 -1.020
RESID 33 (L): H 8.918 8.918 7.385 1.533
RESID 34 (K): N 120.726 120.726 116.049 4.677
RESID 34 (K): HA 3.626 3.626 3.931 -0.305
RESID 34 (K): C 177.675 177.675 179.063 -1.388
RESID 34 (K): CA 60.985 60.985 59.458 1.527
RESID 34 (K): CB 32.000 32.000 31.924 0.076
RESID 34 (K): H 8.423 8.423 7.737 0.686
RESID 35 (E): N 116.999 116.999 119.222 -2.223
RESID 35 (E): HA 4.070 4.070 4.100 -0.030
RESID 35 (E): C 179.003 179.003 178.647 0.356
RESID 35 (E): CA 59.502 59.502 59.039 0.463
RESID 35 (E): CB 29.395 29.395 30.015 -0.620
RESID 35 (E): H 7.186 7.186 7.603 -0.417
RESID 36 (L): N 122.908 122.908 119.726 3.182
RESID 36 (L): HA 3.713 3.713 4.009 -0.296
RESID 36 (L): C 178.810 178.810 178.726 0.084
RESID 36 (L): CA 59.433 59.433 58.175 1.258
RESID 36 (L): CB 42.303 42.303 40.882 1.421
RESID 36 (L): H 8.141 8.141 8.368 -0.227
RESID 37 (L): N 119.746 119.746 119.520 0.226
RESID 37 (L): HA 3.689 3.689 3.799 -0.110
RESID 37 (L): C 178.128 178.128 179.276 -1.148
RESID 37 (L): CA 58.416 58.416 58.531 -0.115
RESID 37 (L): CB 41.523 41.523 41.276 0.247
RESID 37 (L): H 8.772 8.772 8.760 0.012
RESID 38 (Q): N 113.312 113.312 117.318 -4.006
RESID 38 (Q): HA 3.767 3.767 4.114 -0.347
RESID 38 (Q): C 177.536 177.536 178.116 -0.580
RESID 38 (Q): CA 58.786 58.786 58.563 0.223
RESID 38 (Q): CB 29.014 29.014 28.642 0.372
RESID 38 (Q): H 8.082 8.082 8.067 0.015
RESID 39 (T): N 109.779 109.779 114.224 -4.445
RESID 39 (T): HA 4.312 4.312 4.051 0.261
RESID 39 (T): C 176.802 176.802 175.820 0.982
RESID 39 (T): CA 64.576 64.576 65.617 -1.041
RESID 39 (T): CB 69.847 69.847 68.695 1.152
RESID 39 (T): H 7.683 7.683 7.799 -0.116
RESID 40 (E): N 118.440 118.440 119.146 -0.706
RESID 40 (E): HA 4.716 4.716 4.352 0.364
RESID 40 (E): C 177.106 177.106 177.883 -0.777
RESID 40 (E): CA 56.922 56.922 58.135 -1.213
RESID 40 (E): CB 30.262 30.262 30.390 -0.128
RESID 40 (E): H 8.971 8.971 8.530 0.441
RESID 41 (L): N 119.219 119.219 119.307 -0.088
RESID 41 (L): HA 5.128 5.128 4.425 0.703
RESID 41 (L): C 177.669 177.669 177.753 -0.084
RESID 41 (L): CA 53.300 53.300 55.535 -2.235
RESID 41 (L): CB 42.208 42.208 42.938 -0.730
RESID 41 (L): H 7.733 7.733 8.113 -0.380
RESID 42 (S): N 112.897 112.897 112.216 0.681
RESID 42 (S): HA 3.880 3.880 4.187 -0.307
RESID 42 (S): C 176.429 176.429 174.020 2.409
RESID 42 (S): CA 61.867 61.867 59.640 2.227
RESID 42 (S): CB 62.864 62.864 62.201 0.663
RESID 42 (S): H 6.915 6.915 8.407 -1.492
RESID 43 (G): N 114.357 114.357 106.799 7.558
RESID 43 (G): C 178.051 178.051 174.953 3.098
RESID 43 (G): CA 46.844 46.844 45.160 1.684
RESID 43 (G): H 9.244 9.244 8.260 0.984
RESID 44 (F): N 124.297 124.297 119.600 4.697
RESID 44 (F): HA 4.593 4.593 4.278 0.315
RESID 44 (F): C 178.168 178.168 177.840 0.328
RESID 44 (F): CA 57.510 57.510 60.167 -2.657
RESID 44 (F): CB 36.143 36.143 38.781 -2.638
RESID 44 (F): H 8.273 8.273 7.965 0.308
RESID 45 (L): N 116.097 116.097 114.516 1.581
RESID 45 (L): HA 4.176 4.176 4.251 -0.075
RESID 45 (L): C 179.069 179.069 177.750 1.319
RESID 45 (L): CA 57.580 57.580 57.074 0.506
RESID 45 (L): CB 41.377 41.377 41.066 0.311
RESID 45 (L): H 8.559 8.559 8.266 0.293
RESID 46 (D): N 119.849 119.849 120.839 -0.990
RESID 46 (D): HA 4.713 4.713 4.584 0.129
RESID 46 (D): C 176.152 176.152 176.088 0.064
RESID 46 (D): CA 55.845 55.845 55.908 -0.063
RESID 46 (D): CB 41.640 41.640 40.670 0.970
RESID 46 (D): H 7.707 7.707 7.708 -0.001
RESID 47 (A): N 124.027 124.027 120.890 3.137
RESID 47 (A): HA 4.608 4.608 4.622 -0.014
RESID 47 (A): C 176.271 176.271 175.642 0.629
RESID 47 (A): CA 50.721 50.721 52.056 -1.335
RESID 47 (A): CB 18.985 18.985 19.386 -0.401
RESID 47 (A): H 7.710 7.710 7.605 0.105
RESID 48 (Q): N 117.138 117.138 118.781 -1.643
RESID 48 (Q): HA 4.115 4.115 4.258 -0.143
RESID 48 (Q): C 175.907 175.907 176.014 -0.107
RESID 48 (Q): CA 57.074 57.074 55.889 1.185
RESID 48 (Q): CB 30.504 30.504 28.994 1.510
RESID 48 (Q): H 7.562 7.562 7.885 -0.323
RESID 49 (K): N 121.265 121.265 124.138 -2.873
RESID 49 (K): HA 4.149 4.149 4.344 -0.195
RESID 49 (K): C 176.157 176.157 176.862 -0.705
RESID 49 (K): CA 56.337 56.337 57.136 -0.798
RESID 49 (K): CB 31.231 31.231 33.084 -1.853
RESID 49 (K): H 7.974 7.974 8.737 -0.763
RESID 50 (D): N 119.019 119.019 120.964 -1.945
RESID 50 (D): HA 4.682 4.682 4.625 0.057
RESID 50 (D): C 175.466 175.466 176.507 -1.041
RESID 50 (D): CA 51.810 51.810 54.338 -2.528
RESID 50 (D): CB 39.955 39.955 41.197 -1.242
RESID 50 (D): H 7.523 7.523 7.770 -0.247
RESID 51 (V): N 121.906 121.906 122.870 -0.964
RESID 51 (V): HA 3.861 3.861 4.071 -0.210
RESID 51 (V): C 178.158 178.158 176.308 1.850
RESID 51 (V): CA 64.804 64.804 64.041 0.763
RESID 51 (V): CB 31.831 31.831 33.195 -1.364
RESID 51 (V): H 7.618 7.618 8.403 -0.785
RESID 52 (D): N 119.692 119.692 120.309 -0.617
RESID 52 (D): HA 4.359 4.359 4.301 0.058
RESID 52 (D): C 178.427 178.427 177.350 1.077
RESID 52 (D): CA 57.359 57.359 57.437 -0.078
RESID 52 (D): CB 40.921 40.921 39.358 1.563
RESID 52 (D): H 8.081 8.081 8.798 -0.717
RESID 53 (A): N 122.046 122.046 123.227 -1.181
RESID 53 (A): HA 4.020 4.020 4.040 -0.020
RESID 53 (A): C 180.602 180.602 179.212 1.390
RESID 53 (A): CA 54.730 54.730 54.681 0.049
RESID 53 (A): CB 18.867 18.867 18.344 0.523
RESID 53 (A): H 7.538 7.538 8.212 -0.674
RESID 54 (V): N 117.817 117.817 117.113 0.704
RESID 54 (V): HA 3.350 3.350 3.696 -0.346
RESID 54 (V): C 177.718 177.718 177.838 -0.120
RESID 54 (V): CA 66.667 66.667 65.835 0.832
RESID 54 (V): CB 31.715 31.715 31.377 0.338
RESID 54 (V): H 7.286 7.286 7.735 -0.449
RESID 55 (D): N 119.601 119.601 120.487 -0.886
RESID 55 (D): HA 4.287 4.287 4.452 -0.165
RESID 55 (D): C 178.508 178.508 178.387 0.121
RESID 55 (D): CA 57.618 57.618 57.036 0.582
RESID 55 (D): CB 41.227 41.227 40.819 0.408
RESID 55 (D): H 8.456 8.456 7.823 0.633
RESID 56 (K): N 117.890 117.890 120.785 -2.895
RESID 56 (K): HA 3.935 3.935 3.909 0.026
RESID 56 (K): C 179.509 179.509 178.781 0.728
RESID 56 (K): CA 59.889 59.889 60.103 -0.214
RESID 56 (K): CB 32.520 32.520 32.437 0.083
RESID 56 (K): H 7.921 7.921 8.187 -0.266
RESID 57 (V): N 119.196 119.196 118.825 0.371
RESID 57 (V): HA 3.722 3.722 3.640 0.082
RESID 57 (V): C 177.928 177.928 177.655 0.273
RESID 57 (V): CA 66.218 66.218 65.782 0.436
RESID 57 (V): CB 32.331 32.331 31.887 0.444
RESID 57 (V): H 7.292 7.292 7.687 -0.395
RESID 58 (M): N 115.902 115.902 118.243 -2.341
RESID 58 (M): HA 4.128 4.128 4.159 -0.031
RESID 58 (M): C 178.952 178.952 177.832 1.120
RESID 58 (M): CA 57.582 57.582 57.742 -0.160
RESID 58 (M): CB 31.511 31.511 32.431 -0.919
RESID 58 (M): H 8.313 8.313 7.560 0.753
RESID 59 (K): N 118.845 118.845 120.130 -1.285
RESID 59 (K): HA 4.072 4.072 4.018 0.054
RESID 59 (K): C 179.149 179.149 179.235 -0.086
RESID 59 (K): CA 59.160 59.160 59.361 -0.201
RESID 59 (K): CB 32.545 32.545 31.741 0.804
RESID 59 (K): H 8.563 8.563 8.491 0.072
RESID 60 (E): N 119.868 119.868 118.723 1.145
RESID 60 (E): HA 4.032 4.032 4.075 -0.043
RESID 60 (E): C 179.083 179.083 179.178 -0.095
RESID 60 (E): CA 59.766 59.766 59.398 0.368
RESID 60 (E): CB 28.757 28.757 29.447 -0.690
RESID 60 (E): H 7.467 7.467 8.130 -0.663
RESID 61 (L): N 116.866 116.866 118.847 -1.981
RESID 61 (L): HA 3.967 3.967 4.047 -0.080
RESID 61 (L): C 177.870 177.870 178.952 -1.082
RESID 61 (L): CA 57.251 57.251 57.324 -0.073
RESID 61 (L): CB 40.770 40.770 41.684 -0.914
RESID 61 (L): H 7.597 7.597 7.297 0.300
RESID 62 (D): N 115.773 115.773 119.810 -4.037
RESID 62 (D): HA 4.487 4.487 4.412 0.075
RESID 62 (D): C 178.871 178.871 179.013 -0.142
RESID 62 (D): CA 56.121 56.121 57.043 -0.922
RESID 62 (D): CB 41.826 41.826 40.204 1.622
RESID 62 (D): H 7.509 7.509 7.702 -0.193
RESID 63 (E): N 119.120 119.120 118.787 0.333
RESID 63 (E): HA 4.131 4.131 4.082 0.049
RESID 63 (E): C 176.937 176.937 178.057 -1.120
RESID 63 (E): CA 58.053 58.053 58.575 -0.522
RESID 63 (E): CB 30.119 30.119 29.818 0.301
RESID 63 (E): H 8.068 8.068 8.437 -0.369
RESID 64 (N): N 117.779 117.779 116.374 1.405
RESID 64 (N): HA 5.122 5.122 4.722 0.400
RESID 64 (N): C 176.299 176.299 176.711 -0.412
RESID 64 (N): CA 52.221 52.221 53.782 -1.560
RESID 64 (N): CB 38.943 38.943 39.428 -0.485
RESID 64 (N): H 7.719 7.719 7.570 0.149
RESID 65 (G): N 106.860 106.860 109.574 -2.714
RESID 65 (G): C 174.113 174.113 172.706 1.407
RESID 65 (G): CA 47.965 47.965 46.331 1.634
RESID 65 (G): H 7.705 7.705 8.448 -0.743
RESID 66 (D): N 115.761 115.761 118.834 -3.073
RESID 66 (D): HA 4.837 4.837 4.793 0.044
RESID 66 (D): C 177.865 177.865 174.670 3.195
RESID 66 (D): CA 54.199 54.199 53.803 0.396
RESID 66 (D): CB 40.784 40.784 41.910 -1.126
RESID 66 (D): H 8.266 8.266 7.662 0.604
RESID 67 (G): N 109.034 109.034 110.392 -1.358
RESID 67 (G): C 172.364 172.364 172.609 -0.245
RESID 67 (G): CA 45.136 45.136 44.938 0.198
RESID 67 (G): H 8.237 8.237 8.127 0.110
RESID 68 (E): N 117.964 117.964 119.420 -1.456
RESID 68 (E): HA 5.169 5.169 4.659 0.510
RESID 68 (E): C 176.201 176.201 176.376 -0.175
RESID 68 (E): CA 55.328 55.328 55.895 -0.567
RESID 68 (E): CB 33.900 33.900 31.002 2.898
RESID 68 (E): H 8.415 8.415 8.359 0.056
RESID 69 (V): N 116.232 116.232 116.708 -0.476
RESID 69 (V): HA 4.901 4.901 4.597 0.304
RESID 69 (V): C 174.378 174.378 174.337 0.041
RESID 69 (V): CA 59.551 59.551 60.216 -0.665
RESID 69 (V): CB 35.098 35.098 34.906 0.192
RESID 69 (V): H 9.134 9.134 8.321 0.813
RESID 70 (D): N 121.337 121.337 121.499 -0.162
RESID 70 (D): HA 5.531 5.531 4.836 0.695
RESID 70 (D): C 176.081 176.081 176.919 -0.838
RESID 70 (D): CA 51.315 51.315 52.152 -0.837
RESID 70 (D): CB 42.873 42.873 43.452 -0.579
RESID 70 (D): H 8.233 8.233 8.345 -0.112
RESID 71 (F): N 119.131 119.131 120.056 -0.925
RESID 71 (F): HA 3.449 3.449 3.854 -0.405
RESID 71 (F): C 176.693 176.693 176.798 -0.105
RESID 71 (F): CA 61.576 61.576 61.885 -0.308
RESID 71 (F): CB 40.468 40.468 39.485 0.983
RESID 71 (F): H 9.370 9.370 8.479 0.891
RESID 72 (Q): N 116.462 116.462 117.455 -0.993
RESID 72 (Q): HA 3.438 3.438 3.749 -0.311
RESID 72 (Q): C 177.396 177.396 177.970 -0.574
RESID 72 (Q): CA 60.767 60.767 59.450 1.317
RESID 72 (Q): CB 28.783 28.783 28.171 0.612
RESID 72 (Q): H 8.096 8.096 8.087 0.009
RESID 73 (E): N 119.541 119.541 118.094 1.447
RESID 73 (E): HA 3.987 3.987 4.153 -0.166
RESID 73 (E): C 178.861 178.861 178.398 0.463
RESID 73 (E): CA 59.279 59.279 58.817 0.462
RESID 73 (E): CB 30.306 30.306 28.778 1.528
RESID 73 (E): H 8.139 8.139 8.778 -0.639
RESID 74 (Y): N 122.065 122.065 120.928 1.137
RESID 74 (Y): HA 4.322 4.322 4.372 -0.050
RESID 74 (Y): C 175.562 175.562 176.947 -1.385
RESID 74 (Y): CA 60.327 60.327 60.928 -0.601
RESID 74 (Y): CB 36.867 36.867 39.200 -2.333
RESID 74 (Y): H 8.157 8.157 7.836 0.321
RESID 75 (V): N 119.872 119.872 117.355 2.517
RESID 75 (V): HA 2.670 2.670 2.806 -0.136
RESID 75 (V): C 177.425 177.425 177.572 -0.147
RESID 75 (V): CA 67.001 67.001 65.735 1.266
RESID 75 (V): CB 30.701 30.701 30.835 -0.134
RESID 75 (V): H 7.915 7.915 8.154 -0.239
RESID 76 (V): N 119.169 119.169 119.439 -0.270
RESID 76 (V): HA 3.350 3.350 3.515 -0.165
RESID 76 (V): C 178.933 178.933 177.526 1.407
RESID 76 (V): CA 66.800 66.800 66.294 0.506
RESID 76 (V): CB 31.600 31.600 31.814 -0.214
RESID 76 (V): H 7.545 7.545 7.311 0.234
RESID 77 (L): N 121.356 121.356 118.334 3.022
RESID 77 (L): HA 4.179 4.179 3.823 0.356
RESID 77 (L): C 179.226 179.226 178.906 0.320
RESID 77 (L): CA 58.273 58.273 57.695 0.578
RESID 77 (L): CB 41.992 41.992 41.413 0.579
RESID 77 (L): H 7.789 7.789 7.144 0.645
RESID 78 (V): N 119.358 119.358 117.245 2.113
RESID 78 (V): HA 3.453 3.453 3.640 -0.187
RESID 78 (V): C 180.653 180.653 177.189 3.464
RESID 78 (V): CA 67.253 67.253 65.925 1.328
RESID 78 (V): CB 31.392 31.392 31.069 0.323
RESID 78 (V): H 8.350 8.350 7.519 0.831
RESID 79 (A): N 125.018 125.018 120.721 4.297
RESID 79 (A): HA 4.038 4.038 4.094 -0.056
RESID 79 (A): C 178.321 178.321 178.666 -0.345
RESID 79 (A): CA 56.081 56.081 53.712 2.369
RESID 79 (A): CB 18.289 18.289 18.393 -0.104
RESID 79 (A): H 9.009 9.009 7.129 1.880
RESID 80 (A): N 121.933 121.933 123.346 -1.413
RESID 80 (A): HA 4.003 4.003 3.981 0.022
RESID 80 (A): C 181.548 181.548 179.234 2.314
RESID 80 (A): CA 55.419 55.419 55.099 0.320
RESID 80 (A): CB 17.669 17.669 18.088 -0.419
RESID 80 (A): H 8.311 8.311 7.644 0.667
RESID 81 (L): N 117.563 117.563 114.495 3.068
RESID 81 (L): HA 4.033 4.033 4.024 0.009
RESID 81 (L): C 178.536 178.536 178.334 0.202
RESID 81 (L): CA 57.663 57.663 57.319 0.344
RESID 81 (L): CB 41.953 41.953 41.330 0.623
RESID 81 (L): H 8.056 8.056 7.514 0.542
RESID 82 (T): N 117.473 117.473 117.267 0.206
RESID 82 (T): HA 3.669 3.669 3.493 0.176
RESID 82 (T): C 176.658 176.658 176.184 0.474
RESID 82 (T): CA 68.836 68.836 66.702 2.134
RESID 82 (T): CB 67.515 67.515 67.987 -0.472
RESID 82 (T): H 8.299 8.299 7.316 0.983
RESID 83 (V): N 121.111 121.111 120.853 0.258
RESID 83 (V): HA 3.126 3.126 3.624 -0.498
RESID 83 (V): C 176.323 176.323 177.435 -1.112
RESID 83 (V): CA 65.247 65.247 66.345 -1.098
RESID 83 (V): CB 31.022 31.022 30.904 0.118
RESID 83 (V): H 7.953 7.953 7.784 0.169
RESID 84 (A): N 117.068 117.068 121.917 -4.849
RESID 84 (A): HA 4.573 4.573 4.031 0.542
RESID 84 (A): C 177.919 177.919 178.758 -0.839
RESID 84 (A): CA 54.020 54.020 54.984 -0.964
RESID 84 (A): CB 20.943 20.943 18.121 2.822
RESID 84 (A): H 7.105 7.105 7.507 -0.402
RESID 85 (C): N 112.195 112.195 115.625 -3.430
RESID 85 (C): HA 4.540 4.540 4.367 0.173
RESID 85 (C): C 173.282 173.282 176.600 -3.318
RESID 85 (C): CA 60.342 60.342 59.706 0.636
RESID 85 (C): CB 32.440 32.440 28.119 4.321
RESID 85 (C): H 7.371 7.371 7.447 -0.076
RESID 86 (N): N 118.815 118.815 120.940 -2.125
RESID 86 (N): HA 4.497 4.497 4.487 0.010
RESID 86 (N): CA 54.737 54.737 55.904 -1.167
RESID 86 (N): CB 42.130 42.130 38.588 3.542
RESID 86 (N): H 8.347 8.347 8.616 -0.269
RESID 87 (N): HA 4.325 4.325 4.590 -0.265
RESID 87 (N): C 176.216 176.216 174.769 1.447
RESID 87 (N): CA 56.570 56.570 54.107 2.463
RESID 87 (N): CB 38.479 38.479 36.980 1.499
RESID 88 (F): N 120.522 120.522 120.092 0.430
RESID 88 (F): HA 4.097 4.097 4.381 -0.284
RESID 88 (F): C 176.803 176.803 177.187 -0.384
RESID 88 (F): CA 61.023 61.023 61.074 -0.051
RESID 88 (F): CB 39.682 39.682 39.385 0.297
RESID 88 (F): H 8.642 8.642 8.653 -0.011
RESID 89 (F): N 112.727 112.727 117.728 -5.001
RESID 89 (F): HA 3.803 3.803 4.703 -0.900
RESID 89 (F): C 173.691 173.691 175.645 -1.954
RESID 89 (F): CA 59.208 59.208 58.829 0.379
RESID 89 (F): CB 39.029 39.029 38.878 0.151
RESID 89 (F): H 7.408 7.408 8.315 -0.907
RESID 90 (W): N 118.731 118.731 122.113 -3.382
RESID 90 (W): HA 4.590 4.590 4.484 0.106
RESID 90 (W): C 175.269 175.269 175.571 -0.302
RESID 90 (W): CA 56.840 56.840 56.913 -0.073
RESID 90 (W): CB 31.400 31.400 27.356 4.044
RESID 90 (W): H 7.359 7.359 8.214 -0.855
RESID 91 (E): N 121.302 121.302 120.035 1.267
RESID 91 (E): HA 4.342 4.342 4.293 0.049
RESID 91 (E): C 176.081 176.081 176.325 -0.244
RESID 91 (E): CA 56.857 56.857 56.469 0.388
RESID 91 (E): CB 30.548 30.548 30.221 0.327
RESID 91 (E): H 7.766 7.766 7.993 -0.227
RESID 92 (N): N 120.522 120.522 119.972 0.550
RESID 92 (N): HA 4.767 4.767 4.810 -0.043
RESID 92 (N): C 174.283 174.283 175.174 -0.891
RESID 92 (N): CA 53.407 53.407 52.422 0.985
RESID 92 (N): CB 39.276 39.276 38.344 0.932
RESID 92 (N): H 8.462 8.462 8.189 0.273
N HA C CA CB H
RESID 3 (E): 1.417 -0.037 0.443 1.966 -0.745 0.371
RESID 4 (L): 0.951 -0.079 0.242 0.425 0.689 0.799
RESID 5 (E): 0.475 -0.746 0.442 0.154 -0.283 0.264
RESID 6 (T): 1.758 -0.184 1.050 2.384 -0.082 0.765
RESID 7 (A): 0.888 0.221 0.443 0.583 -0.142 0.399
RESID 8 (M): -0.114 0.398 1.072 0.216 -2.137 0.425
RESID 9 (E): 0.806 -0.011 0.074 1.338 0.074 0.590
RESID 10 (T): 1.075 -0.015 -0.362 0.798 -0.962 0.494
RESID 11 (L): -1.259 -0.222 2.728 1.946 -0.133 0.724
RESID 12 (I): 1.198 -0.306 -1.420 2.112 1.479 -0.085
RESID 13 (N): 1.379 -0.151 1.243 0.617 -0.189 0.587
RESID 14 (V): 2.340 0.489 -0.052 0.544 0.056 1.395
RESID 15 (F): -1.617 -0.170 0.922 0.500 0.559 -0.888
RESID 16 (H): 1.502 0.701 0.933 -0.811 1.741 1.131
RESID 17 (A): -1.209 -0.208 -0.058 0.061 -0.297 1.295
RESID 18 (H): -2.258 -0.225 ----- 0.245 2.469 -0.302
RESID 19 (S): 4.505 0.029 0.067 0.063 -1.218 1.762
RESID 20 (G): -2.123 ----- -0.107 -0.520 ----- 0.258
RESID 21 (K): -2.485 -0.184 -0.381 0.320 0.413 -0.125
RESID 22 (E): -2.008 0.047 -1.066 -0.651 0.938 -0.758
RESID 23 (G): -1.554 ----- -0.350 1.437 ----- -0.156
RESID 24 (D): 1.944 0.014 1.522 -0.931 1.501 -0.263
RESID 25 (K): 8.364 -0.112 0.013 0.744 -1.895 0.191
RESID 26 (Y): 0.150 0.446 0.241 -0.518 -1.572 0.473
RESID 27 (K): -0.947 0.723 -0.609 -0.794 1.848 0.240
RESID 28 (L): -1.716 0.154 0.934 -0.667 0.558 0.114
RESID 29 (S): 3.500 0.422 0.389 1.441 -0.178 0.223
RESID 30 (K): 1.288 -0.253 -0.553 2.000 -0.539 0.037
RESID 31 (K): 0.477 0.120 0.859 0.548 0.739 0.505
RESID 32 (Q): 1.940 0.036 1.419 -0.331 0.141 0.255
RESID 33 (L): 0.710 0.166 -1.344 -0.997 -1.020 1.533
RESID 34 (K): 4.677 -0.305 -1.388 1.527 0.076 0.686
RESID 35 (E): -2.223 -0.030 0.356 0.463 -0.620 -0.417
RESID 36 (L): 3.182 -0.296 0.084 1.258 1.421 -0.227
RESID 37 (L): 0.226 -0.110 -1.148 -0.115 0.247 0.012
RESID 38 (Q): -4.006 -0.347 -0.580 0.223 0.372 0.015
RESID 39 (T): -4.445 0.261 0.982 -1.041 1.152 -0.116
RESID 40 (E): -0.706 0.364 -0.777 -1.213 -0.128 0.441
RESID 41 (L): -0.088 0.703 -0.084 -2.235 -0.730 -0.380
RESID 42 (S): 0.681 -0.307 2.409 2.227 0.663 -1.492
RESID 43 (G): 7.558 ----- 3.098 1.684 ----- 0.984
RESID 44 (F): 4.697 0.315 0.328 -2.657 -2.638 0.308
RESID 45 (L): 1.581 -0.075 1.319 0.506 0.311 0.293
RESID 46 (D): -0.990 0.129 0.064 -0.063 0.970 -0.001
RESID 47 (A): 3.137 -0.014 0.629 -1.335 -0.401 0.105
RESID 48 (Q): -1.643 -0.143 -0.107 1.185 1.510 -0.323
RESID 49 (K): -2.873 -0.195 -0.705 -0.798 -1.853 -0.763
RESID 50 (D): -1.945 0.057 -1.041 -2.528 -1.242 -0.247
RESID 51 (V): -0.964 -0.210 1.850 0.763 -1.364 -0.785
RESID 52 (D): -0.617 0.058 1.077 -0.078 1.563 -0.717
RESID 53 (A): -1.181 -0.020 1.390 0.049 0.523 -0.674
RESID 54 (V): 0.704 -0.346 -0.120 0.832 0.338 -0.449
RESID 55 (D): -0.886 -0.165 0.121 0.582 0.408 0.633
RESID 56 (K): -2.895 0.026 0.728 -0.214 0.083 -0.266
RESID 57 (V): 0.371 0.082 0.273 0.436 0.444 -0.395
RESID 58 (M): -2.341 -0.031 1.120 -0.160 -0.919 0.753
RESID 59 (K): -1.285 0.054 -0.086 -0.201 0.804 0.072
RESID 60 (E): 1.145 -0.043 -0.095 0.368 -0.690 -0.663
RESID 61 (L): -1.981 -0.080 -1.082 -0.073 -0.914 0.300
RESID 62 (D): -4.037 0.075 -0.142 -0.922 1.622 -0.193
RESID 63 (E): 0.333 0.049 -1.120 -0.522 0.301 -0.369
RESID 64 (N): 1.405 0.400 -0.412 -1.560 -0.485 0.149
RESID 65 (G): -2.714 ----- 1.407 1.634 ----- -0.743
RESID 66 (D): -3.073 0.044 3.195 0.396 -1.126 0.604
RESID 67 (G): -1.358 ----- -0.245 0.198 ----- 0.110
RESID 68 (E): -1.456 0.510 -0.175 -0.567 2.898 0.056
RESID 69 (V): -0.476 0.304 0.041 -0.665 0.192 0.813
RESID 70 (D): -0.162 0.695 -0.838 -0.837 -0.579 -0.112
RESID 71 (F): -0.925 -0.405 -0.105 -0.308 0.983 0.891
RESID 72 (Q): -0.993 -0.311 -0.574 1.317 0.612 0.009
RESID 73 (E): 1.447 -0.166 0.463 0.462 1.528 -0.639
RESID 74 (Y): 1.137 -0.050 -1.385 -0.601 -2.333 0.321
RESID 75 (V): 2.517 -0.136 -0.147 1.266 -0.134 -0.239
RESID 76 (V): -0.270 -0.165 1.407 0.506 -0.214 0.234
RESID 77 (L): 3.022 0.356 0.320 0.578 0.579 0.645
RESID 78 (V): 2.113 -0.187 3.464 1.328 0.323 0.831
RESID 79 (A): 4.297 -0.056 -0.345 2.369 -0.104 1.880
RESID 80 (A): -1.413 0.022 2.314 0.320 -0.419 0.667
RESID 81 (L): 3.068 0.009 0.202 0.344 0.623 0.542
RESID 82 (T): 0.206 0.176 0.474 2.134 -0.472 0.983
RESID 83 (V): 0.258 -0.498 -1.112 -1.098 0.118 0.169
RESID 84 (A): -4.849 0.542 -0.839 -0.964 2.822 -0.402
RESID 85 (C): -3.430 0.173 -3.318 0.636 4.321 -0.076
RESID 86 (N): -2.125 0.010 ----- -1.167 3.542 -0.269
RESID 87 (N): ----- -0.265 1.447 2.463 1.499 -----
RESID 88 (F): 0.430 -0.284 -0.384 -0.051 0.297 -0.011
RESID 89 (F): -5.001 -0.900 -1.954 0.379 0.151 -0.907
RESID 90 (W): -3.382 0.106 -0.302 -0.073 4.044 -0.855
RESID 91 (E): 1.267 0.049 -0.244 0.388 0.327 -0.227
RESID 92 (N): 0.550 -0.043 -0.891 0.985 0.932 0.273
DATA CS_STAT_INFO N RMS: 2.490 ppm Count: 90 Average Difference: -0.072 +/- 2.503 ppm
DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 96 Average Difference: -0.025 +/- 0.291 ppm
DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 89 Average Difference: -0.207 +/- 1.136 ppm
DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 91 Average Difference: -0.243 +/- 1.081 ppm
DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 86 Average Difference: -0.257 +/- 1.287 ppm
DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 90 Average Difference: -0.155 +/- 0.625 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 116.548 2.150
RESID 2 (S): HA 4.691 4.691 4.664 0.027
RESID 2 (S): C 175.496 175.496 176.048 -0.552
RESID 2 (S): CA 57.481 57.481 57.187 0.294
RESID 2 (S): CB 65.371 65.371 64.733 0.638
RESID 2 (S): H 9.211 9.211 7.991 1.220
RESID 3 (E): N 122.860 122.860 124.879 -2.019
RESID 3 (E): HA 4.115 4.115 4.103 0.012
RESID 3 (E): C 179.171 179.171 177.984 1.187
RESID 3 (E): CA 60.757 60.757 59.370 1.387
RESID 3 (E): CB 29.039 29.039 29.349 -0.310
RESID 3 (E): H 9.205 9.205 9.014 0.191
RESID 4 (L): N 120.718 120.718 119.485 1.233
RESID 4 (L): HA 4.036 4.036 4.100 -0.064
RESID 4 (L): C 178.360 178.360 178.190 0.170
RESID 4 (L): CA 57.911 57.911 57.527 0.384
RESID 4 (L): CB 42.362 42.362 42.019 0.343
RESID 4 (L): H 8.854 8.854 7.421 1.433
RESID 5 (E): N 118.542 118.542 118.378 0.164
RESID 5 (E): HA 3.255 3.255 3.961 -0.706
RESID 5 (E): C 179.204 179.204 178.939 0.265
RESID 5 (E): CA 59.817 59.817 59.635 0.182
RESID 5 (E): CB 29.203 29.203 29.449 -0.246
RESID 5 (E): H 7.791 7.791 7.635 0.156
RESID 6 (T): N 115.783 115.783 113.882 1.901
RESID 6 (T): HA 4.017 4.017 4.091 -0.074
RESID 6 (T): C 176.807 176.807 175.769 1.038
RESID 6 (T): CA 66.668 66.668 65.054 1.614
RESID 6 (T): CB 68.763 68.763 68.822 -0.059
RESID 6 (T): H 8.371 8.371 7.834 0.537
RESID 7 (A): N 125.707 125.707 124.132 1.575
RESID 7 (A): HA 4.272 4.272 4.044 0.228
RESID 7 (A): C 179.856 179.856 179.428 0.428
RESID 7 (A): CA 55.702 55.702 55.183 0.519
RESID 7 (A): CB 18.230 18.230 18.276 -0.046
RESID 7 (A): H 8.267 8.267 7.539 0.728
RESID 8 (M): N 115.222 115.222 116.002 -0.780
RESID 8 (M): HA 4.858 4.858 4.448 0.410
RESID 8 (M): C 179.635 179.635 178.714 0.921
RESID 8 (M): CA 56.669 56.669 56.739 -0.070
RESID 8 (M): CB 29.136 29.136 31.374 -2.238
RESID 8 (M): H 8.106 8.106 7.682 0.424
RESID 9 (E): N 120.456 120.456 119.467 0.989
RESID 9 (E): HA 4.115 4.115 4.153 -0.038
RESID 9 (E): C 179.531 179.531 179.437 0.094
RESID 9 (E): CA 60.631 60.631 59.114 1.517
RESID 9 (E): CB 28.977 28.977 29.039 -0.062
RESID 9 (E): H 8.658 8.658 7.868 0.790
RESID 10 (T): N 118.547 118.547 117.152 1.395
RESID 10 (T): HA 4.116 4.116 4.157 -0.041
RESID 10 (T): C 175.942 175.942 176.265 -0.323
RESID 10 (T): CA 67.521 67.521 66.148 1.373
RESID 10 (T): CB 67.933 67.933 68.993 -1.060
RESID 10 (T): H 8.417 8.417 8.017 0.400
RESID 11 (L): N 121.715 121.715 122.640 -0.925
RESID 11 (L): HA 4.067 4.067 4.288 -0.221
RESID 11 (L): C 181.784 181.784 179.006 2.778
RESID 11 (L): CA 60.443 60.443 58.386 2.057
RESID 11 (L): CB 41.993 41.993 42.362 -0.369
RESID 11 (L): H 8.324 8.324 7.554 0.770
RESID 12 (I): N 121.081 121.081 119.115 1.966
RESID 12 (I): HA 3.564 3.564 3.879 -0.315
RESID 12 (I): C 176.221 176.221 176.884 -0.663
RESID 12 (I): CA 66.178 66.178 64.402 1.776
RESID 12 (I): CB 38.395 38.395 37.574 0.821
RESID 12 (I): H 8.419 8.419 8.140 0.279
RESID 13 (N): N 120.254 120.254 118.749 1.505
RESID 13 (N): HA 4.370 4.370 4.567 -0.197
RESID 13 (N): C 179.124 179.124 176.845 2.279
RESID 13 (N): CA 56.615 56.615 55.965 0.651
RESID 13 (N): CB 38.155 38.155 38.205 -0.050
RESID 13 (N): H 8.593 8.593 7.895 0.698
RESID 14 (V): N 121.599 121.599 117.985 3.614
RESID 14 (V): HA 3.856 3.856 3.545 0.311
RESID 14 (V): C 177.155 177.155 176.893 0.262
RESID 14 (V): CA 66.705 66.705 65.056 1.649
RESID 14 (V): CB 31.884 31.884 32.021 -0.137
RESID 14 (V): H 8.838 8.838 7.318 1.520
RESID 15 (F): N 120.139 120.139 122.298 -2.159
RESID 15 (F): HA 3.599 3.599 3.799 -0.200
RESID 15 (F): C 177.601 177.601 176.752 0.849
RESID 15 (F): CA 62.399 62.399 62.160 0.239
RESID 15 (F): CB 39.632 39.632 39.114 0.518
RESID 15 (F): H 7.456 7.456 7.513 -0.057
RESID 16 (H): N 118.175 118.175 117.787 0.388
RESID 16 (H): HA 5.143 5.143 4.395 0.748
RESID 16 (H): C 177.972 177.972 176.705 1.267
RESID 16 (H): CA 55.795 55.795 57.453 -1.658
RESID 16 (H): CB 30.327 30.327 28.519 1.808
RESID 16 (H): H 9.137 9.137 8.359 0.778
RESID 17 (A): N 121.734 121.734 121.864 -0.130
RESID 17 (A): HA 3.820 3.820 4.071 -0.251
RESID 17 (A): C 178.713 178.713 178.906 -0.193
RESID 17 (A): CA 54.617 54.617 54.294 0.323
RESID 17 (A): CB 17.700 17.700 17.794 -0.094
RESID 17 (A): H 8.133 8.133 7.066 1.067
RESID 18 (H): N 113.408 113.408 115.944 -2.536
RESID 18 (H): HA 4.320 4.320 4.464 -0.144
RESID 18 (H): CA 57.837 57.837 58.364 -0.527
RESID 18 (H): CB 32.648 32.648 30.155 2.493
RESID 18 (H): H 7.286 7.286 7.651 -0.365
RESID 19 (S): N 120.877 120.877 115.492 5.385
RESID 19 (S): HA 4.124 4.124 4.365 -0.241
RESID 19 (S): C 176.676 176.676 177.076 -0.400
RESID 19 (S): CA 60.979 60.979 61.642 -0.662
RESID 19 (S): CB 61.813 61.813 62.176 -0.363
RESID 19 (S): H 9.322 9.322 8.235 1.087
RESID 20 (G): N 107.206 107.206 108.870 -1.664
RESID 20 (G): C 174.913 174.913 174.967 -0.054
RESID 20 (G): CA 45.281 45.281 45.606 -0.325
RESID 20 (G): H 8.233 8.233 7.830 0.403
RESID 21 (K): N 118.717 118.717 120.210 -1.493
RESID 21 (K): HA 4.041 4.041 4.337 -0.296
RESID 21 (K): C 176.623 176.623 176.418 0.205
RESID 21 (K): CA 58.185 58.185 57.410 0.776
RESID 21 (K): CB 33.157 33.157 34.161 -1.004
RESID 21 (K): H 7.333 7.333 7.793 -0.460
RESID 22 (E): N 116.257 116.257 117.548 -1.291
RESID 22 (E): HA 4.441 4.441 4.617 -0.176
RESID 22 (E): C 175.554 175.554 175.172 0.382
RESID 22 (E): CA 55.488 55.488 55.164 0.324
RESID 22 (E): CB 31.892 31.892 33.664 -1.772
RESID 22 (E): H 7.603 7.603 8.412 -0.809
RESID 23 (G): N 108.614 108.614 110.470 -1.856
RESID 23 (G): C 173.976 173.976 173.257 0.719
RESID 23 (G): CA 46.024 46.024 44.742 1.282
RESID 23 (G): H 8.261 8.261 8.524 -0.263
RESID 24 (D): N 124.252 124.252 121.010 3.242
RESID 24 (D): HA 4.559 4.559 4.735 -0.176
RESID 24 (D): C 177.376 177.376 177.021 0.355
RESID 24 (D): CA 53.824 53.824 54.091 -0.267
RESID 24 (D): CB 42.692 42.692 41.640 1.052
RESID 24 (D): H 8.313 8.313 8.410 -0.097
RESID 25 (K): N 125.006 125.006 124.121 0.885
RESID 25 (K): HA 4.137 4.137 4.147 -0.010
RESID 25 (K): C 175.980 175.980 177.901 -1.921
RESID 25 (K): CA 57.436 57.436 59.199 -1.762
RESID 25 (K): CB 32.345 32.345 32.741 -0.396
RESID 25 (K): H 8.327 8.327 8.513 -0.186
RESID 26 (Y): N 117.300 117.300 117.183 0.117
RESID 26 (Y): HA 5.086 5.086 4.373 0.713
RESID 26 (Y): C 175.592 175.592 176.641 -1.049
RESID 26 (Y): CA 57.552 57.552 60.523 -2.971
RESID 26 (Y): CB 38.052 38.052 38.507 -0.455
RESID 26 (Y): H 8.490 8.490 8.121 0.369
RESID 27 (K): N 117.820 117.820 116.739 1.081
RESID 27 (K): HA 5.503 5.503 4.901 0.602
RESID 27 (K): C 174.259 174.259 175.565 -1.306
RESID 27 (K): CA 54.094 54.094 54.441 -0.347
RESID 27 (K): CB 37.626 37.626 34.137 3.489
RESID 27 (K): H 7.793 7.793 7.823 -0.030
RESID 28 (L): N 120.282 120.282 124.837 -4.555
RESID 28 (L): HA 4.748 4.748 4.543 0.205
RESID 28 (L): C 176.038 176.038 176.435 -0.397
RESID 28 (L): CA 53.042 53.042 53.849 -0.807
RESID 28 (L): CB 46.382 46.382 44.574 1.808
RESID 28 (L): H 8.692 8.692 8.294 0.398
RESID 29 (S): N 119.669 119.669 120.689 -1.020
RESID 29 (S): HA 5.121 5.121 4.566 0.555
RESID 29 (S): C 175.936 175.936 175.863 0.073
RESID 29 (S): CA 57.760 57.760 58.161 -0.401
RESID 29 (S): CB 64.689 64.689 63.831 0.858
RESID 29 (S): H 8.797 8.797 8.727 0.070
RESID 30 (K): N 124.194 124.194 125.902 -1.708
RESID 30 (K): HA 3.861 3.861 4.020 -0.159
RESID 30 (K): C 178.523 178.523 178.820 -0.297
RESID 30 (K): CA 61.591 61.591 59.556 2.035
RESID 30 (K): CB 32.004 32.004 32.255 -0.251
RESID 30 (K): H 8.842 8.842 8.428 0.414
RESID 31 (K): N 119.922 119.922 118.876 1.046
RESID 31 (K): HA 4.157 4.157 3.992 0.165
RESID 31 (K): C 179.293 179.293 179.010 0.283
RESID 31 (K): CA 59.426 59.426 59.330 0.096
RESID 31 (K): CB 32.586 32.586 32.020 0.566
RESID 31 (K): H 8.786 8.786 8.333 0.453
RESID 32 (Q): N 119.859 119.859 118.630 1.229
RESID 32 (Q): HA 4.117 4.117 4.041 0.076
RESID 32 (Q): C 179.272 179.272 177.432 1.840
RESID 32 (Q): CA 58.178 58.178 57.923 0.255
RESID 32 (Q): CB 28.820 28.820 28.420 0.400
RESID 32 (Q): H 7.769 7.769 7.651 0.118
RESID 33 (L): N 122.146 122.146 119.821 2.325
RESID 33 (L): HA 4.045 4.045 3.998 0.047
RESID 33 (L): C 177.408 177.408 178.329 -0.921
RESID 33 (L): CA 57.335 57.335 57.826 -0.491
RESID 33 (L): CB 40.547 40.547 41.919 -1.372
RESID 33 (L): H 8.918 8.918 7.752 1.166
RESID 34 (K): N 120.726 120.726 119.038 1.688
RESID 34 (K): HA 3.626 3.626 3.990 -0.364
RESID 34 (K): C 177.675 177.675 178.572 -0.897
RESID 34 (K): CA 60.985 60.985 59.955 1.030
RESID 34 (K): CB 32.000 32.000 32.035 -0.035
RESID 34 (K): H 8.423 8.423 7.344 1.079
RESID 35 (E): N 116.999 116.999 119.067 -2.068
RESID 35 (E): HA 4.070 4.070 4.113 -0.043
RESID 35 (E): C 179.003 179.003 179.001 0.002
RESID 35 (E): CA 59.502 59.502 58.812 0.690
RESID 35 (E): CB 29.395 29.395 29.542 -0.147
RESID 35 (E): H 7.186 7.186 7.695 -0.509
RESID 36 (L): N 122.908 122.908 121.732 1.176
RESID 36 (L): HA 3.713 3.713 3.861 -0.148
RESID 36 (L): C 178.810 178.810 178.044 0.766
RESID 36 (L): CA 59.433 59.433 58.199 1.234
RESID 36 (L): CB 42.303 42.303 41.431 0.872
RESID 36 (L): H 8.141 8.141 8.629 -0.488
RESID 37 (L): N 119.746 119.746 118.844 0.902
RESID 37 (L): HA 3.689 3.689 3.780 -0.091
RESID 37 (L): C 178.128 178.128 178.666 -0.538
RESID 37 (L): CA 58.416 58.416 58.706 -0.290
RESID 37 (L): CB 41.523 41.523 41.659 -0.136
RESID 37 (L): H 8.772 8.772 7.506 1.266
RESID 38 (Q): N 113.312 113.312 116.912 -3.600
RESID 38 (Q): HA 3.767 3.767 4.310 -0.543
RESID 38 (Q): C 177.536 177.536 178.571 -1.035
RESID 38 (Q): CA 58.786 58.786 58.371 0.415
RESID 38 (Q): CB 29.014 29.014 28.677 0.337
RESID 38 (Q): H 8.082 8.082 7.953 0.129
RESID 39 (T): N 109.779 109.779 114.971 -5.192
RESID 39 (T): HA 4.312 4.312 4.021 0.291
RESID 39 (T): C 176.802 176.802 176.188 0.614
RESID 39 (T): CA 64.576 64.576 65.685 -1.109
RESID 39 (T): CB 69.847 69.847 68.820 1.027
RESID 39 (T): H 7.683 7.683 8.656 -0.973
RESID 40 (E): N 118.440 118.440 119.296 -0.856
RESID 40 (E): HA 4.716 4.716 4.454 0.262
RESID 40 (E): C 177.106 177.106 177.343 -0.237
RESID 40 (E): CA 56.922 56.922 57.229 -0.307
RESID 40 (E): CB 30.262 30.262 31.122 -0.860
RESID 40 (E): H 8.971 8.971 8.426 0.545
RESID 41 (L): N 119.219 119.219 121.861 -2.642
RESID 41 (L): HA 5.128 5.128 4.653 0.475
RESID 41 (L): C 177.669 177.669 175.961 1.708
RESID 41 (L): CA 53.300 53.300 54.685 -1.385
RESID 41 (L): CB 42.208 42.208 41.718 0.490
RESID 41 (L): H 7.733 7.733 8.598 -0.865
RESID 42 (S): N 112.897 112.897 120.342 -7.445
RESID 42 (S): HA 3.880 3.880 4.566 -0.686
RESID 42 (S): C 176.429 176.429 174.294 2.135
RESID 42 (S): CA 61.867 61.867 58.570 3.297
RESID 42 (S): CB 62.864 62.864 63.075 -0.211
RESID 42 (S): H 6.915 6.915 8.792 -1.877
RESID 43 (G): N 114.357 114.357 110.054 4.303
RESID 43 (G): C 178.051 178.051 175.384 2.667
RESID 43 (G): CA 46.844 46.844 45.128 1.716
RESID 43 (G): H 9.244 9.244 8.197 1.047
RESID 44 (F): N 124.297 124.297 120.903 3.394
RESID 44 (F): HA 4.593 4.593 4.367 0.226
RESID 44 (F): C 178.168 178.168 176.079 2.089
RESID 44 (F): CA 57.510 57.510 59.538 -2.028
RESID 44 (F): CB 36.143 36.143 38.245 -2.102
RESID 44 (F): H 8.273 8.273 8.278 -0.005
RESID 45 (L): N 116.097 116.097 112.083 4.014
RESID 45 (L): HA 4.176 4.176 4.541 -0.365
RESID 45 (L): C 179.069 179.069 176.789 2.280
RESID 45 (L): CA 57.580 57.580 54.458 3.122
RESID 45 (L): CB 41.377 41.377 40.866 0.511
RESID 45 (L): H 8.559 8.559 7.591 0.968
RESID 46 (D): N 119.849 119.849 121.081 -1.232
RESID 46 (D): HA 4.713 4.713 4.707 0.006
RESID 46 (D): C 176.152 176.152 175.762 0.390
RESID 46 (D): CA 55.845 55.845 54.138 1.707
RESID 46 (D): CB 41.640 41.640 41.797 -0.157
RESID 46 (D): H 7.707 7.707 8.352 -0.645
RESID 47 (A): N 124.027 124.027 121.839 2.188
RESID 47 (A): HA 4.608 4.608 4.572 0.036
RESID 47 (A): C 176.271 176.271 176.122 0.149
RESID 47 (A): CA 50.721 50.721 52.327 -1.606
RESID 47 (A): CB 18.985 18.985 19.394 -0.409
RESID 47 (A): H 7.710 7.710 7.392 0.318
RESID 48 (Q): N 117.138 117.138 119.386 -2.248
RESID 48 (Q): HA 4.115 4.115 4.061 0.054
RESID 48 (Q): C 175.907 175.907 176.180 -0.273
RESID 48 (Q): CA 57.074 57.074 56.077 0.997
RESID 48 (Q): CB 30.504 30.504 27.342 3.162
RESID 48 (Q): H 7.562 7.562 7.907 -0.345
RESID 49 (K): N 121.265 121.265 125.261 -3.996
RESID 49 (K): HA 4.149 4.149 4.081 0.068
RESID 49 (K): C 176.157 176.157 176.600 -0.443
RESID 49 (K): CA 56.337 56.337 58.021 -1.684
RESID 49 (K): CB 31.231 31.231 32.998 -1.767
RESID 49 (K): H 7.974 7.974 8.487 -0.513
RESID 50 (D): N 119.019 119.019 116.580 2.439
RESID 50 (D): HA 4.682 4.682 4.661 0.021
RESID 50 (D): C 175.466 175.466 176.369 -0.903
RESID 50 (D): CA 51.810 51.810 53.495 -1.685
RESID 50 (D): CB 39.955 39.955 43.094 -3.139
RESID 50 (D): H 7.523 7.523 7.727 -0.204
RESID 51 (V): N 121.906 121.906 117.013 4.893
RESID 51 (V): HA 3.861 3.861 4.133 -0.272
RESID 51 (V): C 178.158 178.158 176.439 1.719
RESID 51 (V): CA 64.804 64.804 63.116 1.688
RESID 51 (V): CB 31.831 31.831 33.366 -1.535
RESID 51 (V): H 7.618 7.618 7.784 -0.166
RESID 52 (D): N 119.692 119.692 122.625 -2.933
RESID 52 (D): HA 4.359 4.359 4.402 -0.043
RESID 52 (D): C 178.427 178.427 177.683 0.744
RESID 52 (D): CA 57.359 57.359 57.630 -0.271
RESID 52 (D): CB 40.921 40.921 40.281 0.640
RESID 52 (D): H 8.081 8.081 8.084 -0.003
RESID 53 (A): N 122.046 122.046 121.175 0.871
RESID 53 (A): HA 4.020 4.020 4.131 -0.111
RESID 53 (A): C 180.602 180.602 179.093 1.509
RESID 53 (A): CA 54.730 54.730 54.424 0.306
RESID 53 (A): CB 18.867 18.867 18.456 0.411
RESID 53 (A): H 7.538 7.538 8.428 -0.890
RESID 54 (V): N 117.817 117.817 118.622 -0.805
RESID 54 (V): HA 3.350 3.350 3.665 -0.315
RESID 54 (V): C 177.718 177.718 177.691 0.027
RESID 54 (V): CA 66.667 66.667 65.434 1.233
RESID 54 (V): CB 31.715 31.715 31.881 -0.166
RESID 54 (V): H 7.286 7.286 7.431 -0.145
RESID 55 (D): N 119.601 119.601 118.559 1.042
RESID 55 (D): HA 4.287 4.287 4.401 -0.114
RESID 55 (D): C 178.508 178.508 177.869 0.639
RESID 55 (D): CA 57.618 57.618 56.704 0.914
RESID 55 (D): CB 41.227 41.227 40.827 0.401
RESID 55 (D): H 8.456 8.456 8.081 0.375
RESID 56 (K): N 117.890 117.890 120.588 -2.698
RESID 56 (K): HA 3.935 3.935 4.021 -0.086
RESID 56 (K): C 179.509 179.509 178.545 0.964
RESID 56 (K): CA 59.889 59.889 59.269 0.620
RESID 56 (K): CB 32.520 32.520 32.153 0.367
RESID 56 (K): H 7.921 7.921 7.406 0.515
RESID 57 (V): N 119.196 119.196 119.707 -0.511
RESID 57 (V): HA 3.722 3.722 4.048 -0.326
RESID 57 (V): C 177.928 177.928 177.514 0.414
RESID 57 (V): CA 66.218 66.218 65.633 0.585
RESID 57 (V): CB 32.331 32.331 31.481 0.850
RESID 57 (V): H 7.292 7.292 7.335 -0.043
RESID 58 (M): N 115.902 115.902 117.756 -1.854
RESID 58 (M): HA 4.128 4.128 4.131 -0.003
RESID 58 (M): C 178.952 178.952 177.576 1.376
RESID 58 (M): CA 57.582 57.582 58.744 -1.162
RESID 58 (M): CB 31.511 31.511 32.139 -0.628
RESID 58 (M): H 8.313 8.313 7.467 0.846
RESID 59 (K): N 118.845 118.845 120.088 -1.243
RESID 59 (K): HA 4.072 4.072 3.957 0.115
RESID 59 (K): C 179.149 179.149 178.677 0.472
RESID 59 (K): CA 59.160 59.160 59.473 -0.313
RESID 59 (K): CB 32.545 32.545 32.160 0.384
RESID 59 (K): H 8.563 8.563 7.725 0.838
RESID 60 (E): N 119.868 119.868 118.320 1.548
RESID 60 (E): HA 4.032 4.032 4.188 -0.156
RESID 60 (E): C 179.083 179.083 179.110 -0.027
RESID 60 (E): CA 59.766 59.766 59.306 0.460
RESID 60 (E): CB 28.757 28.757 29.397 -0.640
RESID 60 (E): H 7.467 7.467 7.629 -0.162
RESID 61 (L): N 116.866 116.866 118.323 -1.457
RESID 61 (L): HA 3.967 3.967 4.079 -0.112
RESID 61 (L): C 177.870 177.870 179.063 -1.193
RESID 61 (L): CA 57.251 57.251 58.252 -1.001
RESID 61 (L): CB 40.770 40.770 41.478 -0.708
RESID 61 (L): H 7.597 7.597 7.448 0.149
RESID 62 (D): N 115.773 115.773 118.047 -2.274
RESID 62 (D): HA 4.487 4.487 4.422 0.065
RESID 62 (D): C 178.871 178.871 177.644 1.227
RESID 62 (D): CA 56.121 56.121 56.380 -0.259
RESID 62 (D): CB 41.826 41.826 40.028 1.798
RESID 62 (D): H 7.509 7.509 7.573 -0.064
RESID 63 (E): N 119.120 119.120 117.816 1.304
RESID 63 (E): HA 4.131 4.131 4.070 0.061
RESID 63 (E): C 176.937 176.937 177.025 -0.088
RESID 63 (E): CA 58.053 58.053 58.316 -0.263
RESID 63 (E): CB 30.119 30.119 29.957 0.161
RESID 63 (E): H 8.068 8.068 8.329 -0.262
RESID 64 (N): N 117.779 117.779 114.417 3.362
RESID 64 (N): HA 5.122 5.122 4.798 0.324
RESID 64 (N): C 176.299 176.299 175.743 0.556
RESID 64 (N): CA 52.221 52.221 53.474 -1.253
RESID 64 (N): CB 38.943 38.943 40.556 -1.613
RESID 64 (N): H 7.719 7.719 7.515 0.204
RESID 65 (G): N 106.860 106.860 109.154 -2.294
RESID 65 (G): C 174.113 174.113 172.675 1.438
RESID 65 (G): CA 47.965 47.965 46.296 1.669
RESID 65 (G): H 7.705 7.705 8.668 -0.963
RESID 66 (D): N 115.761 115.761 118.088 -2.327
RESID 66 (D): HA 4.837 4.837 4.880 -0.043
RESID 66 (D): C 177.865 177.865 175.701 2.164
RESID 66 (D): CA 54.199 54.199 53.540 0.659
RESID 66 (D): CB 40.784 40.784 40.919 -0.135
RESID 66 (D): H 8.266 8.266 7.791 0.475
RESID 67 (G): N 109.034 109.034 110.047 -1.013
RESID 67 (G): C 172.364 172.364 172.503 -0.139
RESID 67 (G): CA 45.136 45.136 44.955 0.181
RESID 67 (G): H 8.237 8.237 8.108 0.129
RESID 68 (E): N 117.964 117.964 118.556 -0.592
RESID 68 (E): HA 5.169 5.169 5.180 -0.011
RESID 68 (E): C 176.201 176.201 175.100 1.101
RESID 68 (E): CA 55.328 55.328 55.108 0.220
RESID 68 (E): CB 33.900 33.900 33.578 0.322
RESID 68 (E): H 8.415 8.415 8.368 0.047
RESID 69 (V): N 116.232 116.232 113.638 2.594
RESID 69 (V): HA 4.901 4.901 4.761 0.140
RESID 69 (V): C 174.378 174.378 174.375 0.003
RESID 69 (V): CA 59.551 59.551 59.652 -0.101
RESID 69 (V): CB 35.098 35.098 34.553 0.545
RESID 69 (V): H 9.134 9.134 8.716 0.418
RESID 70 (D): N 121.337 121.337 118.320 3.017
RESID 70 (D): HA 5.531 5.531 5.102 0.429
RESID 70 (D): C 176.081 176.081 176.152 -0.071
RESID 70 (D): CA 51.315 51.315 52.395 -1.079
RESID 70 (D): CB 42.873 42.873 43.872 -0.999
RESID 70 (D): H 8.233 8.233 8.166 0.067
RESID 71 (F): N 119.131 119.131 120.869 -1.738
RESID 71 (F): HA 3.449 3.449 3.710 -0.261
RESID 71 (F): C 176.693 176.693 176.956 -0.263
RESID 71 (F): CA 61.576 61.576 61.833 -0.257
RESID 71 (F): CB 40.468 40.468 39.127 1.341
RESID 71 (F): H 9.370 9.370 8.709 0.661
RESID 72 (Q): N 116.462 116.462 117.664 -1.202
RESID 72 (Q): HA 3.438 3.438 3.928 -0.490
RESID 72 (Q): C 177.396 177.396 177.896 -0.500
RESID 72 (Q): CA 60.767 60.767 59.012 1.755
RESID 72 (Q): CB 28.783 28.783 28.020 0.763
RESID 72 (Q): H 8.096 8.096 8.448 -0.352
RESID 73 (E): N 119.541 119.541 119.558 -0.017
RESID 73 (E): HA 3.987 3.987 4.168 -0.181
RESID 73 (E): C 178.861 178.861 178.351 0.510
RESID 73 (E): CA 59.279 59.279 58.657 0.622
RESID 73 (E): CB 30.306 30.306 28.756 1.550
RESID 73 (E): H 8.139 8.139 8.460 -0.321
RESID 74 (Y): N 122.065 122.065 121.140 0.925
RESID 74 (Y): HA 4.322 4.322 4.244 0.078
RESID 74 (Y): C 175.562 175.562 177.287 -1.725
RESID 74 (Y): CA 60.327 60.327 61.293 -0.966
RESID 74 (Y): CB 36.867 36.867 38.640 -1.773
RESID 74 (Y): H 8.157 8.157 8.421 -0.264
RESID 75 (V): N 119.872 119.872 115.234 4.638
RESID 75 (V): HA 2.670 2.670 3.088 -0.418
RESID 75 (V): C 177.425 177.425 177.309 0.116
RESID 75 (V): CA 67.001 67.001 65.255 1.746
RESID 75 (V): CB 30.701 30.701 30.975 -0.274
RESID 75 (V): H 7.915 7.915 7.197 0.718
RESID 76 (V): N 119.169 119.169 121.404 -2.235
RESID 76 (V): HA 3.350 3.350 3.566 -0.216
RESID 76 (V): C 178.933 178.933 177.970 0.963
RESID 76 (V): CA 66.800 66.800 66.454 0.346
RESID 76 (V): CB 31.600 31.600 31.268 0.332
RESID 76 (V): H 7.545 7.545 7.101 0.444
RESID 77 (L): N 121.356 121.356 118.736 2.620
RESID 77 (L): HA 4.179 4.179 3.991 0.188
RESID 77 (L): C 179.226 179.226 179.215 0.011
RESID 77 (L): CA 58.273 58.273 57.669 0.604
RESID 77 (L): CB 41.992 41.992 40.501 1.492
RESID 77 (L): H 7.789 7.789 7.533 0.256
RESID 78 (V): N 119.358 119.358 118.895 0.463
RESID 78 (V): HA 3.453 3.453 3.556 -0.103
RESID 78 (V): C 180.653 180.653 177.884 2.769
RESID 78 (V): CA 67.253 67.253 65.999 1.254
RESID 78 (V): CB 31.392 31.392 30.641 0.751
RESID 78 (V): H 8.350 8.350 7.326 1.024
RESID 79 (A): N 125.018 125.018 121.030 3.988
RESID 79 (A): HA 4.038 4.038 4.048 -0.010
RESID 79 (A): C 178.321 178.321 179.061 -0.740
RESID 79 (A): CA 56.081 56.081 54.413 1.668
RESID 79 (A): CB 18.289 18.289 18.124 0.165
RESID 79 (A): H 9.009 9.009 7.929 1.080
RESID 80 (A): N 121.933 121.933 122.854 -0.921
RESID 80 (A): HA 4.003 4.003 4.117 -0.114
RESID 80 (A): C 181.548 181.548 179.163 2.385
RESID 80 (A): CA 55.419 55.419 54.869 0.550
RESID 80 (A): CB 17.669 17.669 18.456 -0.787
RESID 80 (A): H 8.311 8.311 7.712 0.599
RESID 81 (L): N 117.563 117.563 115.457 2.106
RESID 81 (L): HA 4.033 4.033 4.076 -0.043
RESID 81 (L): C 178.536 178.536 178.654 -0.118
RESID 81 (L): CA 57.663 57.663 57.843 -0.180
RESID 81 (L): CB 41.953 41.953 41.198 0.755
RESID 81 (L): H 8.056 8.056 7.818 0.238
RESID 82 (T): N 117.473 117.473 116.469 1.004
RESID 82 (T): HA 3.669 3.669 3.360 0.309
RESID 82 (T): C 176.658 176.658 176.114 0.544
RESID 82 (T): CA 68.836 68.836 66.532 2.304
RESID 82 (T): CB 67.515 67.515 68.057 -0.542
RESID 82 (T): H 8.299 8.299 7.299 1.000
RESID 83 (V): N 121.111 121.111 120.949 0.162
RESID 83 (V): HA 3.126 3.126 3.753 -0.627
RESID 83 (V): C 176.323 176.323 176.741 -0.418
RESID 83 (V): CA 65.247 65.247 65.871 -0.624
RESID 83 (V): CB 31.022 31.022 31.333 -0.311
RESID 83 (V): H 7.953 7.953 7.627 0.326
RESID 84 (A): N 117.068 117.068 119.742 -2.674
RESID 84 (A): HA 4.573 4.573 3.952 0.621
RESID 84 (A): C 177.919 177.919 178.339 -0.420
RESID 84 (A): CA 54.020 54.020 54.975 -0.955
RESID 84 (A): CB 20.943 20.943 18.817 2.126
RESID 84 (A): H 7.105 7.105 7.807 -0.702
RESID 85 (C): N 112.195 112.195 116.455 -4.260
RESID 85 (C): HA 4.540 4.540 4.433 0.107
RESID 85 (C): C 173.282 173.282 175.302 -2.020
RESID 85 (C): CA 60.342 60.342 59.055 1.287
RESID 85 (C): CB 32.440 32.440 29.166 3.273
RESID 85 (C): H 7.371 7.371 7.466 -0.095
RESID 86 (N): N 118.815 118.815 122.154 -3.339
RESID 86 (N): HA 4.497 4.497 4.663 -0.166
RESID 86 (N): CA 54.737 54.737 54.802 -0.065
RESID 86 (N): CB 42.130 42.130 38.886 3.244
RESID 86 (N): H 8.347 8.347 8.623 -0.276
RESID 87 (N): HA 4.325 4.325 4.975 -0.650
RESID 87 (N): C 176.216 176.216 174.213 2.003
RESID 87 (N): CA 56.570 56.570 52.417 4.153
RESID 87 (N): CB 38.479 38.479 38.329 0.150
RESID 88 (F): N 120.522 120.522 122.863 -2.341
RESID 88 (F): HA 4.097 4.097 4.117 -0.020
RESID 88 (F): C 176.803 176.803 176.168 0.635
RESID 88 (F): CA 61.023 61.023 62.000 -0.977
RESID 88 (F): CB 39.682 39.682 38.702 0.980
RESID 88 (F): H 8.642 8.642 8.193 0.449
RESID 89 (F): N 112.727 112.727 115.729 -3.002
RESID 89 (F): HA 3.803 3.803 4.298 -0.495
RESID 89 (F): C 173.691 173.691 175.693 -2.002
RESID 89 (F): CA 59.208 59.208 59.628 -0.420
RESID 89 (F): CB 39.029 39.029 37.955 1.074
RESID 89 (F): H 7.408 7.408 7.659 -0.251
RESID 90 (W): N 118.731 118.731 120.379 -1.648
RESID 90 (W): HA 4.590 4.590 4.689 -0.099
RESID 90 (W): C 175.269 175.269 175.867 -0.598
RESID 90 (W): CA 56.840 56.840 56.849 -0.009
RESID 90 (W): CB 31.400 31.400 29.671 1.729
RESID 90 (W): H 7.359 7.359 7.747 -0.388
RESID 91 (E): N 121.302 121.302 121.444 -0.142
RESID 91 (E): HA 4.342 4.342 4.261 0.082
RESID 91 (E): C 176.081 176.081 175.689 0.392
RESID 91 (E): CA 56.857 56.857 57.290 -0.433
RESID 91 (E): CB 30.548 30.548 29.966 0.582
RESID 91 (E): H 7.766 7.766 8.492 -0.726
RESID 92 (N): N 120.522 120.522 118.982 1.540
RESID 92 (N): HA 4.767 4.767 4.587 0.180
RESID 92 (N): C 174.283 174.283 175.616 -1.333
RESID 92 (N): CA 53.407 53.407 52.760 0.647
RESID 92 (N): CB 39.276 39.276 37.892 1.384
RESID 92 (N): H 8.462 8.462 8.323 0.139
N HA C CA CB H
RESID 3 (E): -2.019 0.012 1.187 1.387 -0.310 0.191
RESID 4 (L): 1.233 -0.064 0.170 0.384 0.343 1.433
RESID 5 (E): 0.164 -0.706 0.265 0.182 -0.246 0.156
RESID 6 (T): 1.901 -0.074 1.038 1.614 -0.059 0.537
RESID 7 (A): 1.575 0.228 0.428 0.519 -0.046 0.728
RESID 8 (M): -0.780 0.410 0.921 -0.070 -2.238 0.424
RESID 9 (E): 0.989 -0.038 0.094 1.517 -0.062 0.790
RESID 10 (T): 1.395 -0.041 -0.323 1.373 -1.060 0.400
RESID 11 (L): -0.925 -0.221 2.778 2.057 -0.369 0.770
RESID 12 (I): 1.966 -0.315 -0.663 1.776 0.821 0.279
RESID 13 (N): 1.505 -0.197 2.279 0.651 -0.050 0.698
RESID 14 (V): 3.614 0.311 0.262 1.649 -0.137 1.520
RESID 15 (F): -2.159 -0.200 0.849 0.239 0.518 -0.057
RESID 16 (H): 0.388 0.748 1.267 -1.658 1.808 0.778
RESID 17 (A): -0.130 -0.251 -0.193 0.323 -0.094 1.067
RESID 18 (H): -2.536 -0.144 ----- -0.527 2.493 -0.365
RESID 19 (S): 5.385 -0.241 -0.400 -0.662 -0.363 1.087
RESID 20 (G): -1.664 ----- -0.054 -0.325 ----- 0.403
RESID 21 (K): -1.493 -0.296 0.205 0.776 -1.004 -0.460
RESID 22 (E): -1.291 -0.176 0.382 0.324 -1.772 -0.809
RESID 23 (G): -1.856 ----- 0.719 1.282 ----- -0.263
RESID 24 (D): 3.242 -0.176 0.355 -0.267 1.052 -0.097
RESID 25 (K): 0.885 -0.010 -1.921 -1.762 -0.396 -0.186
RESID 26 (Y): 0.117 0.713 -1.049 -2.971 -0.455 0.369
RESID 27 (K): 1.081 0.602 -1.306 -0.347 3.489 -0.030
RESID 28 (L): -4.555 0.205 -0.397 -0.807 1.808 0.398
RESID 29 (S): -1.020 0.555 0.073 -0.401 0.858 0.070
RESID 30 (K): -1.708 -0.159 -0.297 2.035 -0.251 0.414
RESID 31 (K): 1.046 0.165 0.283 0.096 0.566 0.453
RESID 32 (Q): 1.229 0.076 1.840 0.255 0.400 0.118
RESID 33 (L): 2.325 0.047 -0.921 -0.491 -1.372 1.166
RESID 34 (K): 1.688 -0.364 -0.897 1.030 -0.035 1.079
RESID 35 (E): -2.068 -0.043 0.002 0.690 -0.147 -0.509
RESID 36 (L): 1.176 -0.148 0.766 1.234 0.872 -0.488
RESID 37 (L): 0.902 -0.091 -0.538 -0.290 -0.136 1.266
RESID 38 (Q): -3.600 -0.543 -1.035 0.415 0.337 0.129
RESID 39 (T): -5.192 0.291 0.614 -1.109 1.027 -0.973
RESID 40 (E): -0.856 0.262 -0.237 -0.307 -0.860 0.545
RESID 41 (L): -2.642 0.475 1.708 -1.385 0.490 -0.865
RESID 42 (S): -7.445 -0.686 2.135 3.297 -0.211 -1.877
RESID 43 (G): 4.303 ----- 2.667 1.716 ----- 1.047
RESID 44 (F): 3.394 0.226 2.089 -2.028 -2.102 -0.005
RESID 45 (L): 4.014 -0.365 2.280 3.122 0.511 0.968
RESID 46 (D): -1.232 0.006 0.390 1.707 -0.157 -0.645
RESID 47 (A): 2.188 0.036 0.149 -1.606 -0.409 0.318
RESID 48 (Q): -2.248 0.054 -0.273 0.997 3.162 -0.345
RESID 49 (K): -3.996 0.068 -0.443 -1.684 -1.767 -0.513
RESID 50 (D): 2.439 0.021 -0.903 -1.685 -3.139 -0.204
RESID 51 (V): 4.893 -0.272 1.719 1.688 -1.535 -0.166
RESID 52 (D): -2.933 -0.043 0.744 -0.271 0.640 -0.003
RESID 53 (A): 0.871 -0.111 1.509 0.306 0.411 -0.890
RESID 54 (V): -0.805 -0.315 0.027 1.233 -0.166 -0.145
RESID 55 (D): 1.042 -0.114 0.639 0.914 0.401 0.375
RESID 56 (K): -2.698 -0.086 0.964 0.620 0.367 0.515
RESID 57 (V): -0.511 -0.326 0.414 0.585 0.850 -0.043
RESID 58 (M): -1.854 -0.003 1.376 -1.162 -0.628 0.846
RESID 59 (K): -1.243 0.115 0.472 -0.313 0.384 0.838
RESID 60 (E): 1.548 -0.156 -0.027 0.460 -0.640 -0.162
RESID 61 (L): -1.457 -0.112 -1.193 -1.001 -0.708 0.149
RESID 62 (D): -2.274 0.065 1.227 -0.259 1.798 -0.064
RESID 63 (E): 1.304 0.061 -0.088 -0.263 0.161 -0.262
RESID 64 (N): 3.362 0.324 0.556 -1.253 -1.613 0.204
RESID 65 (G): -2.294 ----- 1.438 1.669 ----- -0.963
RESID 66 (D): -2.327 -0.043 2.164 0.659 -0.135 0.475
RESID 67 (G): -1.013 ----- -0.139 0.181 ----- 0.129
RESID 68 (E): -0.592 -0.011 1.101 0.220 0.322 0.047
RESID 69 (V): 2.594 0.140 0.003 -0.101 0.545 0.418
RESID 70 (D): 3.017 0.429 -0.071 -1.079 -0.999 0.067
RESID 71 (F): -1.738 -0.261 -0.263 -0.257 1.341 0.661
RESID 72 (Q): -1.202 -0.490 -0.500 1.755 0.763 -0.352
RESID 73 (E): -0.017 -0.181 0.510 0.622 1.550 -0.321
RESID 74 (Y): 0.925 0.078 -1.725 -0.966 -1.773 -0.264
RESID 75 (V): 4.638 -0.418 0.116 1.746 -0.274 0.718
RESID 76 (V): -2.235 -0.216 0.963 0.346 0.332 0.444
RESID 77 (L): 2.620 0.188 0.011 0.604 1.492 0.256
RESID 78 (V): 0.463 -0.103 2.769 1.254 0.751 1.024
RESID 79 (A): 3.988 -0.010 -0.740 1.668 0.165 1.080
RESID 80 (A): -0.921 -0.114 2.385 0.550 -0.787 0.599
RESID 81 (L): 2.106 -0.043 -0.118 -0.180 0.755 0.238
RESID 82 (T): 1.004 0.309 0.544 2.304 -0.542 1.000
RESID 83 (V): 0.162 -0.627 -0.418 -0.624 -0.311 0.326
RESID 84 (A): -2.674 0.621 -0.420 -0.955 2.126 -0.702
RESID 85 (C): -4.260 0.107 -2.020 1.287 3.273 -0.095
RESID 86 (N): -3.339 -0.166 ----- -0.065 3.244 -0.276
RESID 87 (N): ----- -0.650 2.003 4.153 0.150 -----
RESID 88 (F): -2.341 -0.020 0.635 -0.977 0.980 0.449
RESID 89 (F): -3.002 -0.495 -2.002 -0.420 1.074 -0.251
RESID 90 (W): -1.648 -0.099 -0.598 -0.009 1.729 -0.388
RESID 91 (E): -0.142 0.082 0.392 -0.433 0.582 -0.726
RESID 92 (N): 1.540 0.180 -1.333 0.647 1.384 0.139
DATA CS_STAT_INFO N RMS: 2.455 ppm Count: 90 Average Difference: 0.073 +/- 2.468 ppm
DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 96 Average Difference: 0.018 +/- 0.294 ppm
DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 89 Average Difference: -0.324 +/- 1.096 ppm
DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 91 Average Difference: -0.302 +/- 1.230 ppm
DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 86 Average Difference: -0.226 +/- 1.220 ppm
DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 90 Average Difference: -0.189 +/- 0.624 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 116.801 1.897
RESID 2 (S): HA 4.691 4.691 4.576 0.115
RESID 2 (S): C 175.496 175.496 175.519 -0.023
RESID 2 (S): CA 57.481 57.481 58.083 -0.602
RESID 2 (S): CB 65.371 65.371 65.200 0.172
RESID 2 (S): H 9.211 9.211 8.662 0.549
RESID 3 (E): N 122.860 122.860 121.082 1.778
RESID 3 (E): HA 4.115 4.115 4.123 -0.008
RESID 3 (E): C 179.171 179.171 177.488 1.683
RESID 3 (E): CA 60.757 60.757 58.820 1.937
RESID 3 (E): CB 29.039 29.039 29.528 -0.489
RESID 3 (E): H 9.205 9.205 8.944 0.261
RESID 4 (L): N 120.718 120.718 120.322 0.396
RESID 4 (L): HA 4.036 4.036 4.162 -0.126
RESID 4 (L): C 178.360 178.360 178.379 -0.019
RESID 4 (L): CA 57.911 57.911 57.129 0.782
RESID 4 (L): CB 42.362 42.362 41.846 0.516
RESID 4 (L): H 8.854 8.854 7.754 1.100
RESID 5 (E): N 118.542 118.542 118.258 0.284
RESID 5 (E): HA 3.255 3.255 3.944 -0.689
RESID 5 (E): C 179.204 179.204 179.273 -0.069
RESID 5 (E): CA 59.817 59.817 59.451 0.366
RESID 5 (E): CB 29.203 29.203 29.624 -0.421
RESID 5 (E): H 7.791 7.791 8.212 -0.421
RESID 6 (T): N 115.783 115.783 113.531 2.252
RESID 6 (T): HA 4.017 4.017 4.130 -0.113
RESID 6 (T): C 176.807 176.807 175.479 1.328
RESID 6 (T): CA 66.668 66.668 64.727 1.941
RESID 6 (T): CB 68.763 68.763 68.856 -0.093
RESID 6 (T): H 8.371 8.371 8.100 0.271
RESID 7 (A): N 125.707 125.707 123.628 2.079
RESID 7 (A): HA 4.272 4.272 4.099 0.173
RESID 7 (A): C 179.856 179.856 179.172 0.684
RESID 7 (A): CA 55.702 55.702 54.993 0.709
RESID 7 (A): CB 18.230 18.230 18.486 -0.256
RESID 7 (A): H 8.267 8.267 7.837 0.430
RESID 8 (M): N 115.222 115.222 115.221 0.001
RESID 8 (M): HA 4.858 4.858 4.571 0.287
RESID 8 (M): C 179.635 179.635 178.434 1.201
RESID 8 (M): CA 56.669 56.669 55.764 0.905
RESID 8 (M): CB 29.136 29.136 31.442 -2.306
RESID 8 (M): H 8.106 8.106 7.632 0.474
RESID 9 (E): N 120.456 120.456 119.860 0.596
RESID 9 (E): HA 4.115 4.115 4.170 -0.055
RESID 9 (E): C 179.531 179.531 179.242 0.289
RESID 9 (E): CA 60.631 60.631 59.484 1.147
RESID 9 (E): CB 28.977 28.977 28.849 0.127
RESID 9 (E): H 8.658 8.658 7.835 0.823
RESID 10 (T): N 118.547 118.547 116.707 1.840
RESID 10 (T): HA 4.116 4.116 4.225 -0.109
RESID 10 (T): C 175.942 175.942 176.153 -0.211
RESID 10 (T): CA 67.521 67.521 65.872 1.649
RESID 10 (T): CB 67.933 67.933 68.597 -0.664
RESID 10 (T): H 8.417 8.417 7.764 0.653
RESID 11 (L): N 121.715 121.715 123.348 -1.633
RESID 11 (L): HA 4.067 4.067 4.269 -0.202
RESID 11 (L): C 181.784 181.784 179.475 2.309
RESID 11 (L): CA 60.443 60.443 58.424 2.019
RESID 11 (L): CB 41.993 41.993 42.046 -0.053
RESID 11 (L): H 8.324 8.324 7.544 0.780
RESID 12 (I): N 121.081 121.081 119.677 1.404
RESID 12 (I): HA 3.564 3.564 3.748 -0.184
RESID 12 (I): C 176.221 176.221 177.677 -1.456
RESID 12 (I): CA 66.178 66.178 64.513 1.665
RESID 12 (I): CB 38.395 38.395 37.032 1.363
RESID 12 (I): H 8.419 8.419 8.755 -0.336
RESID 13 (N): N 120.254 120.254 118.295 1.959
RESID 13 (N): HA 4.370 4.370 4.566 -0.196
RESID 13 (N): C 179.124 179.124 177.955 1.169
RESID 13 (N): CA 56.615 56.615 55.876 0.740
RESID 13 (N): CB 38.155 38.155 38.149 0.006
RESID 13 (N): H 8.593 8.593 7.898 0.695
RESID 14 (V): N 121.599 121.599 119.675 1.924
RESID 14 (V): HA 3.856 3.856 3.591 0.265
RESID 14 (V): C 177.155 177.155 177.485 -0.330
RESID 14 (V): CA 66.705 66.705 65.727 0.978
RESID 14 (V): CB 31.884 31.884 31.468 0.416
RESID 14 (V): H 8.838 8.838 7.854 0.984
RESID 15 (F): N 120.139 120.139 122.111 -1.972
RESID 15 (F): HA 3.599 3.599 3.971 -0.372
RESID 15 (F): C 177.601 177.601 176.657 0.944
RESID 15 (F): CA 62.399 62.399 61.791 0.608
RESID 15 (F): CB 39.632 39.632 39.179 0.453
RESID 15 (F): H 7.456 7.456 8.653 -1.197
RESID 16 (H): N 118.175 118.175 116.856 1.319
RESID 16 (H): HA 5.143 5.143 4.516 0.627
RESID 16 (H): C 177.972 177.972 177.257 0.715
RESID 16 (H): CA 55.795 55.795 56.321 -0.526
RESID 16 (H): CB 30.327 30.327 28.602 1.725
RESID 16 (H): H 9.137 9.137 7.979 1.158
RESID 17 (A): N 121.734 121.734 122.068 -0.334
RESID 17 (A): HA 3.820 3.820 4.024 -0.204
RESID 17 (A): C 178.713 178.713 177.841 0.872
RESID 17 (A): CA 54.617 54.617 54.312 0.305
RESID 17 (A): CB 17.700 17.700 17.822 -0.122
RESID 17 (A): H 8.133 8.133 7.064 1.069
RESID 18 (H): N 113.408 113.408 114.509 -1.101
RESID 18 (H): HA 4.320 4.320 4.574 -0.254
RESID 18 (H): CA 57.837 57.837 57.799 0.038
RESID 18 (H): CB 32.648 32.648 30.871 1.777
RESID 18 (H): H 7.286 7.286 7.422 -0.136
RESID 19 (S): N 120.877 120.877 116.498 4.379
RESID 19 (S): HA 4.124 4.124 4.081 0.043
RESID 19 (S): C 176.676 176.676 176.098 0.578
RESID 19 (S): CA 60.979 60.979 60.760 0.219
RESID 19 (S): CB 61.813 61.813 63.008 -1.196
RESID 19 (S): H 9.322 9.322 7.544 1.778
RESID 20 (G): N 107.206 107.206 109.240 -2.034
RESID 20 (G): C 174.913 174.913 174.978 -0.065
RESID 20 (G): CA 45.281 45.281 45.394 -0.113
RESID 20 (G): H 8.233 8.233 8.062 0.171
RESID 21 (K): N 118.717 118.717 121.149 -2.432
RESID 21 (K): HA 4.041 4.041 4.128 -0.087
RESID 21 (K): C 176.623 176.623 176.453 0.170
RESID 21 (K): CA 58.185 58.185 57.251 0.934
RESID 21 (K): CB 33.157 33.157 32.981 0.176
RESID 21 (K): H 7.333 7.333 7.631 -0.298
RESID 22 (E): N 116.257 116.257 118.698 -2.441
RESID 22 (E): HA 4.441 4.441 4.405 0.036
RESID 22 (E): C 175.554 175.554 176.353 -0.799
RESID 22 (E): CA 55.488 55.488 56.239 -0.751
RESID 22 (E): CB 31.892 31.892 30.411 1.481
RESID 22 (E): H 7.603 7.603 8.413 -0.810
RESID 23 (G): N 108.614 108.614 114.644 -6.030
RESID 23 (G): C 173.976 173.976 173.777 0.199
RESID 23 (G): CA 46.024 46.024 44.402 1.622
RESID 23 (G): H 8.261 8.261 8.585 -0.324
RESID 24 (D): N 124.252 124.252 122.902 1.350
RESID 24 (D): HA 4.559 4.559 4.771 -0.212
RESID 24 (D): C 177.376 177.376 176.161 1.215
RESID 24 (D): CA 53.824 53.824 53.833 -0.009
RESID 24 (D): CB 42.692 42.692 41.685 1.007
RESID 24 (D): H 8.313 8.313 8.415 -0.102
RESID 25 (K): N 125.006 125.006 120.059 4.947
RESID 25 (K): HA 4.137 4.137 3.805 0.332
RESID 25 (K): C 175.980 175.980 177.670 -1.690
RESID 25 (K): CA 57.436 57.436 58.070 -0.634
RESID 25 (K): CB 32.345 32.345 32.395 -0.050
RESID 25 (K): H 8.327 8.327 8.322 0.005
RESID 26 (Y): N 117.300 117.300 114.120 3.180
RESID 26 (Y): HA 5.086 5.086 4.639 0.447
RESID 26 (Y): C 175.592 175.592 175.540 0.052
RESID 26 (Y): CA 57.552 57.552 57.057 0.495
RESID 26 (Y): CB 38.052 38.052 39.639 -1.587
RESID 26 (Y): H 8.490 8.490 7.860 0.630
RESID 27 (K): N 117.820 117.820 119.194 -1.374
RESID 27 (K): HA 5.503 5.503 4.693 0.810
RESID 27 (K): C 174.259 174.259 174.751 -0.492
RESID 27 (K): CA 54.094 54.094 55.002 -0.908
RESID 27 (K): CB 37.626 37.626 34.441 3.185
RESID 27 (K): H 7.793 7.793 7.581 0.212
RESID 28 (L): N 120.282 120.282 120.984 -0.702
RESID 28 (L): HA 4.748 4.748 4.681 0.067
RESID 28 (L): C 176.038 176.038 175.157 0.881
RESID 28 (L): CA 53.042 53.042 53.631 -0.589
RESID 28 (L): CB 46.382 46.382 45.576 0.806
RESID 28 (L): H 8.692 8.692 8.460 0.232
RESID 29 (S): N 119.669 119.669 120.584 -0.915
RESID 29 (S): HA 5.121 5.121 4.536 0.585
RESID 29 (S): C 175.936 175.936 175.141 0.795
RESID 29 (S): CA 57.760 57.760 58.535 -0.775
RESID 29 (S): CB 64.689 64.689 64.082 0.607
RESID 29 (S): H 8.797 8.797 8.722 0.075
RESID 30 (K): N 124.194 124.194 122.610 1.584
RESID 30 (K): HA 3.861 3.861 4.262 -0.401
RESID 30 (K): C 178.523 178.523 177.449 1.074
RESID 30 (K): CA 61.591 61.591 57.438 4.153
RESID 30 (K): CB 32.004 32.004 32.466 -0.462
RESID 30 (K): H 8.842 8.842 8.285 0.557
RESID 31 (K): N 119.922 119.922 117.956 1.966
RESID 31 (K): HA 4.157 4.157 4.218 -0.061
RESID 31 (K): C 179.293 179.293 178.871 0.422
RESID 31 (K): CA 59.426 59.426 58.842 0.584
RESID 31 (K): CB 32.586 32.586 32.529 0.057
RESID 31 (K): H 8.786 8.786 8.208 0.578
RESID 32 (Q): N 119.859 119.859 119.592 0.267
RESID 32 (Q): HA 4.117 4.117 4.079 0.038
RESID 32 (Q): C 179.272 179.272 177.599 1.673
RESID 32 (Q): CA 58.178 58.178 58.220 -0.042
RESID 32 (Q): CB 28.820 28.820 28.474 0.346
RESID 32 (Q): H 7.769 7.769 7.599 0.170
RESID 33 (L): N 122.146 122.146 118.959 3.187
RESID 33 (L): HA 4.045 4.045 4.042 0.003
RESID 33 (L): C 177.408 177.408 178.812 -1.404
RESID 33 (L): CA 57.335 57.335 57.624 -0.289
RESID 33 (L): CB 40.547 40.547 40.901 -0.354
RESID 33 (L): H 8.918 8.918 8.191 0.727
RESID 34 (K): N 120.726 120.726 119.427 1.299
RESID 34 (K): HA 3.626 3.626 4.058 -0.432
RESID 34 (K): C 177.675 177.675 178.508 -0.833
RESID 34 (K): CA 60.985 60.985 59.744 1.241
RESID 34 (K): CB 32.000 32.000 32.335 -0.335
RESID 34 (K): H 8.423 8.423 7.559 0.864
RESID 35 (E): N 116.999 116.999 119.842 -2.843
RESID 35 (E): HA 4.070 4.070 4.041 0.029
RESID 35 (E): C 179.003 179.003 179.200 -0.197
RESID 35 (E): CA 59.502 59.502 58.962 0.540
RESID 35 (E): CB 29.395 29.395 29.599 -0.204
RESID 35 (E): H 7.186 7.186 8.163 -0.977
RESID 36 (L): N 122.908 122.908 121.914 0.994
RESID 36 (L): HA 3.713 3.713 3.941 -0.228
RESID 36 (L): C 178.810 178.810 177.921 0.889
RESID 36 (L): CA 59.433 59.433 58.349 1.084
RESID 36 (L): CB 42.303 42.303 41.732 0.571
RESID 36 (L): H 8.141 8.141 8.852 -0.711
RESID 37 (L): N 119.746 119.746 118.105 1.641
RESID 37 (L): HA 3.689 3.689 3.922 -0.233
RESID 37 (L): C 178.128 178.128 179.297 -1.169
RESID 37 (L): CA 58.416 58.416 57.874 0.542
RESID 37 (L): CB 41.523 41.523 41.573 -0.050
RESID 37 (L): H 8.772 8.772 7.420 1.352
RESID 38 (Q): N 113.312 113.312 118.144 -4.832
RESID 38 (Q): HA 3.767 3.767 4.274 -0.507
RESID 38 (Q): C 177.536 177.536 178.433 -0.897
RESID 38 (Q): CA 58.786 58.786 58.462 0.324
RESID 38 (Q): CB 29.014 29.014 28.784 0.230
RESID 38 (Q): H 8.082 8.082 8.085 -0.003
RESID 39 (T): N 109.779 109.779 114.503 -4.724
RESID 39 (T): HA 4.312 4.312 4.146 0.166
RESID 39 (T): C 176.802 176.802 175.857 0.945
RESID 39 (T): CA 64.576 64.576 65.853 -1.277
RESID 39 (T): CB 69.847 69.847 68.885 0.963
RESID 39 (T): H 7.683 7.683 8.554 -0.871
RESID 40 (E): N 118.440 118.440 119.308 -0.868
RESID 40 (E): HA 4.716 4.716 4.419 0.297
RESID 40 (E): C 177.106 177.106 177.461 -0.355
RESID 40 (E): CA 56.922 56.922 57.350 -0.428
RESID 40 (E): CB 30.262 30.262 30.615 -0.353
RESID 40 (E): H 8.971 8.971 8.071 0.900
RESID 41 (L): N 119.219 119.219 122.061 -2.842
RESID 41 (L): HA 5.128 5.128 4.602 0.526
RESID 41 (L): C 177.669 177.669 175.824 1.845
RESID 41 (L): CA 53.300 53.300 54.618 -1.319
RESID 41 (L): CB 42.208 42.208 41.529 0.679
RESID 41 (L): H 7.733 7.733 8.374 -0.641
RESID 42 (S): N 112.897 112.897 118.745 -5.848
RESID 42 (S): HA 3.880 3.880 4.581 -0.701
RESID 42 (S): C 176.429 176.429 174.582 1.847
RESID 42 (S): CA 61.867 61.867 58.034 3.833
RESID 42 (S): CB 62.864 62.864 63.228 -0.364
RESID 42 (S): H 6.915 6.915 8.362 -1.447
RESID 43 (G): N 114.357 114.357 110.046 4.311
RESID 43 (G): C 178.051 178.051 175.262 2.789
RESID 43 (G): CA 46.844 46.844 44.900 1.944
RESID 43 (G): H 9.244 9.244 8.167 1.077
RESID 44 (F): N 124.297 124.297 121.498 2.799
RESID 44 (F): HA 4.593 4.593 4.308 0.285
RESID 44 (F): C 178.168 178.168 177.068 1.100
RESID 44 (F): CA 57.510 57.510 59.907 -2.397
RESID 44 (F): CB 36.143 36.143 38.753 -2.610
RESID 44 (F): H 8.273 8.273 7.860 0.413
RESID 45 (L): N 116.097 116.097 114.130 1.967
RESID 45 (L): HA 4.176 4.176 4.238 -0.062
RESID 45 (L): C 179.069 179.069 177.273 1.796
RESID 45 (L): CA 57.580 57.580 56.237 1.343
RESID 45 (L): CB 41.377 41.377 40.761 0.616
RESID 45 (L): H 8.559 8.559 8.442 0.117
RESID 46 (D): N 119.849 119.849 120.334 -0.485
RESID 46 (D): HA 4.713 4.713 4.698 0.015
RESID 46 (D): C 176.152 176.152 176.284 -0.132
RESID 46 (D): CA 55.845 55.845 54.445 1.400
RESID 46 (D): CB 41.640 41.640 41.903 -0.263
RESID 46 (D): H 7.707 7.707 7.679 0.028
RESID 47 (A): N 124.027 124.027 121.831 2.196
RESID 47 (A): HA 4.608 4.608 4.691 -0.083
RESID 47 (A): C 176.271 176.271 175.496 0.775
RESID 47 (A): CA 50.721 50.721 52.237 -1.516
RESID 47 (A): CB 18.985 18.985 19.637 -0.652
RESID 47 (A): H 7.710 7.710 7.990 -0.280
RESID 48 (Q): N 117.138 117.138 118.589 -1.451
RESID 48 (Q): HA 4.115 4.115 4.256 -0.141
RESID 48 (Q): C 175.907 175.907 175.593 0.314
RESID 48 (Q): CA 57.074 57.074 55.816 1.258
RESID 48 (Q): CB 30.504 30.504 28.825 1.679
RESID 48 (Q): H 7.562 7.562 8.040 -0.478
RESID 49 (K): N 121.265 121.265 125.850 -4.585
RESID 49 (K): HA 4.149 4.149 4.373 -0.224
RESID 49 (K): C 176.157 176.157 176.881 -0.724
RESID 49 (K): CA 56.337 56.337 56.622 -0.285
RESID 49 (K): CB 31.231 31.231 32.948 -1.717
RESID 49 (K): H 7.974 7.974 8.761 -0.787
RESID 50 (D): N 119.019 119.019 120.166 -1.147
RESID 50 (D): HA 4.682 4.682 4.463 0.219
RESID 50 (D): C 175.466 175.466 176.407 -0.941
RESID 50 (D): CA 51.810 51.810 55.394 -3.584
RESID 50 (D): CB 39.955 39.955 41.288 -1.333
RESID 50 (D): H 7.523 7.523 8.041 -0.518
RESID 51 (V): N 121.906 121.906 120.672 1.234
RESID 51 (V): HA 3.861 3.861 4.105 -0.244
RESID 51 (V): C 178.158 178.158 177.010 1.148
RESID 51 (V): CA 64.804 64.804 64.130 0.674
RESID 51 (V): CB 31.831 31.831 32.779 -0.949
RESID 51 (V): H 7.618 7.618 7.992 -0.374
RESID 52 (D): N 119.692 119.692 121.040 -1.348
RESID 52 (D): HA 4.359 4.359 4.332 0.027
RESID 52 (D): C 178.427 178.427 178.677 -0.250
RESID 52 (D): CA 57.359 57.359 57.907 -0.548
RESID 52 (D): CB 40.921 40.921 39.769 1.152
RESID 52 (D): H 8.081 8.081 8.561 -0.480
RESID 53 (A): N 122.046 122.046 120.824 1.222
RESID 53 (A): HA 4.020 4.020 4.086 -0.066
RESID 53 (A): C 180.602 180.602 179.319 1.283
RESID 53 (A): CA 54.730 54.730 54.803 -0.073
RESID 53 (A): CB 18.867 18.867 18.423 0.444
RESID 53 (A): H 7.538 7.538 8.248 -0.710
RESID 54 (V): N 117.817 117.817 117.996 -0.179
RESID 54 (V): HA 3.350 3.350 3.702 -0.352
RESID 54 (V): C 177.718 177.718 177.528 0.190
RESID 54 (V): CA 66.667 66.667 65.059 1.608
RESID 54 (V): CB 31.715 31.715 31.724 -0.009
RESID 54 (V): H 7.286 7.286 7.452 -0.166
RESID 55 (D): N 119.601 119.601 119.444 0.157
RESID 55 (D): HA 4.287 4.287 4.527 -0.240
RESID 55 (D): C 178.508 178.508 177.779 0.729
RESID 55 (D): CA 57.618 57.618 56.051 1.567
RESID 55 (D): CB 41.227 41.227 40.726 0.501
RESID 55 (D): H 8.456 8.456 8.269 0.187
RESID 56 (K): N 117.890 117.890 120.580 -2.690
RESID 56 (K): HA 3.935 3.935 3.964 -0.029
RESID 56 (K): C 179.509 179.509 178.404 1.105
RESID 56 (K): CA 59.889 59.889 59.242 0.647
RESID 56 (K): CB 32.520 32.520 32.017 0.503
RESID 56 (K): H 7.921 7.921 7.155 0.766
RESID 57 (V): N 119.196 119.196 118.527 0.669
RESID 57 (V): HA 3.722 3.722 3.940 -0.218
RESID 57 (V): C 177.928 177.928 178.151 -0.223
RESID 57 (V): CA 66.218 66.218 65.314 0.904
RESID 57 (V): CB 32.331 32.331 31.566 0.765
RESID 57 (V): H 7.292 7.292 7.380 -0.088
RESID 58 (M): N 115.902 115.902 118.324 -2.422
RESID 58 (M): HA 4.128 4.128 4.127 0.001
RESID 58 (M): C 178.952 178.952 177.769 1.183
RESID 58 (M): CA 57.582 57.582 58.573 -0.991
RESID 58 (M): CB 31.511 31.511 32.117 -0.606
RESID 58 (M): H 8.313 8.313 7.613 0.700
RESID 59 (K): N 118.845 118.845 120.414 -1.569
RESID 59 (K): HA 4.072 4.072 3.913 0.159
RESID 59 (K): C 179.149 179.149 178.608 0.541
RESID 59 (K): CA 59.160 59.160 59.954 -0.794
RESID 59 (K): CB 32.545 32.545 31.918 0.627
RESID 59 (K): H 8.563 8.563 8.444 0.119
RESID 60 (E): N 119.868 119.868 118.403 1.465
RESID 60 (E): HA 4.032 4.032 4.106 -0.074
RESID 60 (E): C 179.083 179.083 179.032 0.051
RESID 60 (E): CA 59.766 59.766 59.659 0.107
RESID 60 (E): CB 28.757 28.757 29.353 -0.596
RESID 60 (E): H 7.467 7.467 7.677 -0.210
RESID 61 (L): N 116.866 116.866 118.871 -2.005
RESID 61 (L): HA 3.967 3.967 4.118 -0.151
RESID 61 (L): C 177.870 177.870 178.243 -0.373
RESID 61 (L): CA 57.251 57.251 56.726 0.525
RESID 61 (L): CB 40.770 40.770 41.984 -1.214
RESID 61 (L): H 7.597 7.597 7.802 -0.205
RESID 62 (D): N 115.773 115.773 118.183 -2.410
RESID 62 (D): HA 4.487 4.487 4.380 0.107
RESID 62 (D): C 178.871 178.871 178.699 0.172
RESID 62 (D): CA 56.121 56.121 56.976 -0.855
RESID 62 (D): CB 41.826 41.826 41.206 0.619
RESID 62 (D): H 7.509 7.509 8.025 -0.516
RESID 63 (E): N 119.120 119.120 118.471 0.649
RESID 63 (E): HA 4.131 4.131 4.164 -0.033
RESID 63 (E): C 176.937 176.937 176.823 0.114
RESID 63 (E): CA 58.053 58.053 57.996 0.057
RESID 63 (E): CB 30.119 30.119 30.651 -0.532
RESID 63 (E): H 8.068 8.068 8.095 -0.027
RESID 64 (N): N 117.779 117.779 113.699 4.080
RESID 64 (N): HA 5.122 5.122 4.805 0.317
RESID 64 (N): C 176.299 176.299 173.860 2.439
RESID 64 (N): CA 52.221 52.221 52.850 -0.629
RESID 64 (N): CB 38.943 38.943 40.082 -1.139
RESID 64 (N): H 7.719 7.719 7.808 -0.089
RESID 65 (G): N 106.860 106.860 109.923 -3.063
RESID 65 (G): C 174.113 174.113 173.242 0.871
RESID 65 (G): CA 47.965 47.965 45.176 2.789
RESID 65 (G): H 7.705 7.705 8.743 -1.038
RESID 66 (D): N 115.761 115.761 120.169 -4.408
RESID 66 (D): HA 4.837 4.837 4.708 0.129
RESID 66 (D): C 177.865 177.865 175.321 2.544
RESID 66 (D): CA 54.199 54.199 52.691 1.508
RESID 66 (D): CB 40.784 40.784 42.681 -1.897
RESID 66 (D): H 8.266 8.266 7.768 0.498
RESID 67 (G): N 109.034 109.034 109.282 -0.248
RESID 67 (G): C 172.364 172.364 172.787 -0.423
RESID 67 (G): CA 45.136 45.136 45.232 -0.096
RESID 67 (G): H 8.237 8.237 8.445 -0.208
RESID 68 (E): N 117.964 117.964 121.306 -3.342
RESID 68 (E): HA 5.169 5.169 5.051 0.118
RESID 68 (E): C 176.201 176.201 174.544 1.657
RESID 68 (E): CA 55.328 55.328 54.677 0.651
RESID 68 (E): CB 33.900 33.900 32.730 1.170
RESID 68 (E): H 8.415 8.415 8.367 0.048
RESID 69 (V): N 116.232 116.232 119.520 -3.288
RESID 69 (V): HA 4.901 4.901 4.415 0.486
RESID 69 (V): C 174.378 174.378 174.633 -0.255
RESID 69 (V): CA 59.551 59.551 61.182 -1.631
RESID 69 (V): CB 35.098 35.098 34.913 0.185
RESID 69 (V): H 9.134 9.134 8.778 0.356
RESID 70 (D): N 121.337 121.337 125.609 -4.272
RESID 70 (D): HA 5.531 5.531 4.894 0.637
RESID 70 (D): C 176.081 176.081 176.964 -0.883
RESID 70 (D): CA 51.315 51.315 52.261 -0.946
RESID 70 (D): CB 42.873 42.873 43.948 -1.075
RESID 70 (D): H 8.233 8.233 8.275 -0.042
RESID 71 (F): N 119.131 119.131 122.710 -3.579
RESID 71 (F): HA 3.449 3.449 3.568 -0.119
RESID 71 (F): C 176.693 176.693 176.625 0.068
RESID 71 (F): CA 61.576 61.576 61.763 -0.187
RESID 71 (F): CB 40.468 40.468 38.964 1.504
RESID 71 (F): H 9.370 9.370 8.596 0.774
RESID 72 (Q): N 116.462 116.462 117.594 -1.132
RESID 72 (Q): HA 3.438 3.438 3.848 -0.410
RESID 72 (Q): C 177.396 177.396 178.164 -0.768
RESID 72 (Q): CA 60.767 60.767 59.554 1.213
RESID 72 (Q): CB 28.783 28.783 27.889 0.894
RESID 72 (Q): H 8.096 8.096 8.729 -0.633
RESID 73 (E): N 119.541 119.541 118.359 1.182
RESID 73 (E): HA 3.987 3.987 4.097 -0.110
RESID 73 (E): C 178.861 178.861 178.543 0.318
RESID 73 (E): CA 59.279 59.279 58.827 0.452
RESID 73 (E): CB 30.306 30.306 29.315 0.991
RESID 73 (E): H 8.139 8.139 8.603 -0.464
RESID 74 (Y): N 122.065 122.065 121.342 0.723
RESID 74 (Y): HA 4.322 4.322 4.279 0.043
RESID 74 (Y): C 175.562 175.562 176.990 -1.428
RESID 74 (Y): CA 60.327 60.327 61.237 -0.910
RESID 74 (Y): CB 36.867 36.867 38.935 -2.068
RESID 74 (Y): H 8.157 8.157 7.942 0.215
RESID 75 (V): N 119.872 119.872 117.851 2.021
RESID 75 (V): HA 2.670 2.670 2.903 -0.233
RESID 75 (V): C 177.425 177.425 177.849 -0.424
RESID 75 (V): CA 67.001 67.001 65.537 1.464
RESID 75 (V): CB 30.701 30.701 30.106 0.595
RESID 75 (V): H 7.915 7.915 8.042 -0.127
RESID 76 (V): N 119.169 119.169 119.476 -0.307
RESID 76 (V): HA 3.350 3.350 3.619 -0.269
RESID 76 (V): C 178.933 178.933 177.866 1.067
RESID 76 (V): CA 66.800 66.800 65.335 1.464
RESID 76 (V): CB 31.600 31.600 31.012 0.589
RESID 76 (V): H 7.545 7.545 7.387 0.158
RESID 77 (L): N 121.356 121.356 120.361 0.995
RESID 77 (L): HA 4.179 4.179 3.923 0.256
RESID 77 (L): C 179.226 179.226 178.694 0.532
RESID 77 (L): CA 58.273 58.273 57.776 0.496
RESID 77 (L): CB 41.992 41.992 41.864 0.128
RESID 77 (L): H 7.789 7.789 7.113 0.676
RESID 78 (V): N 119.358 119.358 117.160 2.198
RESID 78 (V): HA 3.453 3.453 3.563 -0.110
RESID 78 (V): C 180.653 180.653 176.990 3.663
RESID 78 (V): CA 67.253 67.253 65.481 1.772
RESID 78 (V): CB 31.392 31.392 30.928 0.464
RESID 78 (V): H 8.350 8.350 7.724 0.626
RESID 79 (A): N 125.018 125.018 120.232 4.786
RESID 79 (A): HA 4.038 4.038 3.962 0.076
RESID 79 (A): C 178.321 178.321 178.116 0.205
RESID 79 (A): CA 56.081 56.081 53.438 2.643
RESID 79 (A): CB 18.289 18.289 18.467 -0.178
RESID 79 (A): H 9.009 9.009 7.418 1.591
RESID 80 (A): N 121.933 121.933 123.469 -1.536
RESID 80 (A): HA 4.003 4.003 3.996 0.007
RESID 80 (A): C 181.548 181.548 179.063 2.485
RESID 80 (A): CA 55.419 55.419 55.011 0.408
RESID 80 (A): CB 17.669 17.669 18.103 -0.434
RESID 80 (A): H 8.311 8.311 7.496 0.815
RESID 81 (L): N 117.563 117.563 114.067 3.496
RESID 81 (L): HA 4.033 4.033 4.010 0.023
RESID 81 (L): C 178.536 178.536 178.425 0.111
RESID 81 (L): CA 57.663 57.663 57.184 0.479
RESID 81 (L): CB 41.953 41.953 41.181 0.772
RESID 81 (L): H 8.056 8.056 7.540 0.516
RESID 82 (T): N 117.473 117.473 116.806 0.667
RESID 82 (T): HA 3.669 3.669 3.539 0.130
RESID 82 (T): C 176.658 176.658 176.478 0.180
RESID 82 (T): CA 68.836 68.836 65.739 3.097
RESID 82 (T): CB 67.515 67.515 68.384 -0.869
RESID 82 (T): H 8.299 8.299 7.284 1.015
RESID 83 (V): N 121.111 121.111 121.452 -0.341
RESID 83 (V): HA 3.126 3.126 3.664 -0.538
RESID 83 (V): C 176.323 176.323 177.447 -1.124
RESID 83 (V): CA 65.247 65.247 66.211 -0.964
RESID 83 (V): CB 31.022 31.022 30.950 0.072
RESID 83 (V): H 7.953 7.953 7.994 -0.041
RESID 84 (A): N 117.068 117.068 121.651 -4.583
RESID 84 (A): HA 4.573 4.573 3.964 0.609
RESID 84 (A): C 177.919 177.919 178.396 -0.477
RESID 84 (A): CA 54.020 54.020 55.318 -1.298
RESID 84 (A): CB 20.943 20.943 18.512 2.431
RESID 84 (A): H 7.105 7.105 7.675 -0.570
RESID 85 (C): N 112.195 112.195 112.748 -0.553
RESID 85 (C): HA 4.540 4.540 4.493 0.047
RESID 85 (C): C 173.282 173.282 175.996 -2.714
RESID 85 (C): CA 60.342 60.342 58.182 2.160
RESID 85 (C): CB 32.440 32.440 27.304 5.136
RESID 85 (C): H 7.371 7.371 7.258 0.113
RESID 86 (N): N 118.815 118.815 120.878 -2.063
RESID 86 (N): HA 4.497 4.497 4.543 -0.046
RESID 86 (N): CA 54.737 54.737 55.666 -0.930
RESID 86 (N): CB 42.130 42.130 38.887 3.243
RESID 86 (N): H 8.347 8.347 8.213 0.134
RESID 87 (N): HA 4.325 4.325 4.613 -0.288
RESID 87 (N): C 176.216 176.216 175.568 0.648
RESID 87 (N): CA 56.570 56.570 54.247 2.323
RESID 87 (N): CB 38.479 38.479 36.484 1.994
RESID 88 (F): N 120.522 120.522 120.612 -0.090
RESID 88 (F): HA 4.097 4.097 4.386 -0.289
RESID 88 (F): C 176.803 176.803 176.715 0.088
RESID 88 (F): CA 61.023 61.023 60.710 0.313
RESID 88 (F): CB 39.682 39.682 39.320 0.362
RESID 88 (F): H 8.642 8.642 8.622 0.020
RESID 89 (F): N 112.727 112.727 119.017 -6.290
RESID 89 (F): HA 3.803 3.803 4.463 -0.660
RESID 89 (F): C 173.691 173.691 175.599 -1.908
RESID 89 (F): CA 59.208 59.208 59.138 0.070
RESID 89 (F): CB 39.029 39.029 38.971 0.058
RESID 89 (F): H 7.408 7.408 8.387 -0.979
RESID 90 (W): N 118.731 118.731 118.975 -0.244
RESID 90 (W): HA 4.590 4.590 4.424 0.166
RESID 90 (W): C 175.269 175.269 176.270 -1.001
RESID 90 (W): CA 56.840 56.840 58.806 -1.966
RESID 90 (W): CB 31.400 31.400 29.237 2.163
RESID 90 (W): H 7.359 7.359 7.972 -0.613
RESID 91 (E): N 121.302 121.302 117.631 3.671
RESID 91 (E): HA 4.342 4.342 4.413 -0.071
RESID 91 (E): C 176.081 176.081 175.745 0.336
RESID 91 (E): CA 56.857 56.857 55.346 1.510
RESID 91 (E): CB 30.548 30.548 31.237 -0.689
RESID 91 (E): H 7.766 7.766 8.000 -0.234
RESID 92 (N): N 120.522 120.522 122.194 -1.672
RESID 92 (N): HA 4.767 4.767 4.348 0.419
RESID 92 (N): C 174.283 174.283 175.397 -1.114
RESID 92 (N): CA 53.407 53.407 52.917 0.490
RESID 92 (N): CB 39.276 39.276 38.439 0.837
RESID 92 (N): H 8.462 8.462 8.423 0.039
N HA C CA CB H
RESID 3 (E): 1.778 -0.008 1.683 1.937 -0.489 0.261
RESID 4 (L): 0.396 -0.126 -0.019 0.782 0.516 1.100
RESID 5 (E): 0.284 -0.689 -0.069 0.366 -0.421 -0.421
RESID 6 (T): 2.252 -0.113 1.328 1.941 -0.093 0.271
RESID 7 (A): 2.079 0.173 0.684 0.709 -0.256 0.430
RESID 8 (M): 0.001 0.287 1.201 0.905 -2.306 0.474
RESID 9 (E): 0.596 -0.055 0.289 1.147 0.127 0.823
RESID 10 (T): 1.840 -0.109 -0.211 1.649 -0.664 0.653
RESID 11 (L): -1.633 -0.202 2.309 2.019 -0.053 0.780
RESID 12 (I): 1.404 -0.184 -1.456 1.665 1.363 -0.336
RESID 13 (N): 1.959 -0.196 1.169 0.740 0.006 0.695
RESID 14 (V): 1.924 0.265 -0.330 0.978 0.416 0.984
RESID 15 (F): -1.972 -0.372 0.944 0.608 0.453 -1.197
RESID 16 (H): 1.319 0.627 0.715 -0.526 1.725 1.158
RESID 17 (A): -0.334 -0.204 0.872 0.305 -0.122 1.069
RESID 18 (H): -1.101 -0.254 ----- 0.038 1.777 -0.136
RESID 19 (S): 4.379 0.043 0.578 0.219 -1.196 1.778
RESID 20 (G): -2.034 ----- -0.065 -0.113 ----- 0.171
RESID 21 (K): -2.432 -0.087 0.170 0.934 0.176 -0.298
RESID 22 (E): -2.441 0.036 -0.799 -0.751 1.481 -0.810
RESID 23 (G): -6.030 ----- 0.199 1.622 ----- -0.324
RESID 24 (D): 1.350 -0.212 1.215 -0.009 1.007 -0.102
RESID 25 (K): 4.947 0.332 -1.690 -0.634 -0.050 0.005
RESID 26 (Y): 3.180 0.447 0.052 0.495 -1.587 0.630
RESID 27 (K): -1.374 0.810 -0.492 -0.908 3.185 0.212
RESID 28 (L): -0.702 0.067 0.881 -0.589 0.806 0.232
RESID 29 (S): -0.915 0.585 0.795 -0.775 0.607 0.075
RESID 30 (K): 1.584 -0.401 1.074 4.153 -0.462 0.557
RESID 31 (K): 1.966 -0.061 0.422 0.584 0.057 0.578
RESID 32 (Q): 0.267 0.038 1.673 -0.042 0.346 0.170
RESID 33 (L): 3.187 0.003 -1.404 -0.289 -0.354 0.727
RESID 34 (K): 1.299 -0.432 -0.833 1.241 -0.335 0.864
RESID 35 (E): -2.843 0.029 -0.197 0.540 -0.204 -0.977
RESID 36 (L): 0.994 -0.228 0.889 1.084 0.571 -0.711
RESID 37 (L): 1.641 -0.233 -1.169 0.542 -0.050 1.352
RESID 38 (Q): -4.832 -0.507 -0.897 0.324 0.230 -0.003
RESID 39 (T): -4.724 0.166 0.945 -1.277 0.963 -0.871
RESID 40 (E): -0.868 0.297 -0.355 -0.428 -0.353 0.900
RESID 41 (L): -2.842 0.526 1.845 -1.319 0.679 -0.641
RESID 42 (S): -5.848 -0.701 1.847 3.833 -0.364 -1.447
RESID 43 (G): 4.311 ----- 2.789 1.944 ----- 1.077
RESID 44 (F): 2.799 0.285 1.100 -2.397 -2.610 0.413
RESID 45 (L): 1.967 -0.062 1.796 1.343 0.616 0.117
RESID 46 (D): -0.485 0.015 -0.132 1.400 -0.263 0.028
RESID 47 (A): 2.196 -0.083 0.775 -1.516 -0.652 -0.280
RESID 48 (Q): -1.451 -0.141 0.314 1.258 1.679 -0.478
RESID 49 (K): -4.585 -0.224 -0.724 -0.285 -1.717 -0.787
RESID 50 (D): -1.147 0.219 -0.941 -3.584 -1.333 -0.518
RESID 51 (V): 1.234 -0.244 1.148 0.674 -0.949 -0.374
RESID 52 (D): -1.348 0.027 -0.250 -0.548 1.152 -0.480
RESID 53 (A): 1.222 -0.066 1.283 -0.073 0.444 -0.710
RESID 54 (V): -0.179 -0.352 0.190 1.608 -0.009 -0.166
RESID 55 (D): 0.157 -0.240 0.729 1.567 0.501 0.187
RESID 56 (K): -2.690 -0.029 1.105 0.647 0.503 0.766
RESID 57 (V): 0.669 -0.218 -0.223 0.904 0.765 -0.088
RESID 58 (M): -2.422 0.001 1.183 -0.991 -0.606 0.700
RESID 59 (K): -1.569 0.159 0.541 -0.794 0.627 0.119
RESID 60 (E): 1.465 -0.074 0.051 0.107 -0.596 -0.210
RESID 61 (L): -2.005 -0.151 -0.373 0.525 -1.214 -0.205
RESID 62 (D): -2.410 0.107 0.172 -0.855 0.619 -0.516
RESID 63 (E): 0.649 -0.033 0.114 0.057 -0.532 -0.027
RESID 64 (N): 4.080 0.317 2.439 -0.629 -1.139 -0.089
RESID 65 (G): -3.063 ----- 0.871 2.789 ----- -1.038
RESID 66 (D): -4.408 0.129 2.544 1.508 -1.897 0.498
RESID 67 (G): -0.248 ----- -0.423 -0.096 ----- -0.208
RESID 68 (E): -3.342 0.118 1.657 0.651 1.170 0.048
RESID 69 (V): -3.288 0.486 -0.255 -1.631 0.185 0.356
RESID 70 (D): -4.272 0.637 -0.883 -0.946 -1.075 -0.042
RESID 71 (F): -3.579 -0.119 0.068 -0.187 1.504 0.774
RESID 72 (Q): -1.132 -0.410 -0.768 1.213 0.894 -0.633
RESID 73 (E): 1.182 -0.110 0.318 0.452 0.991 -0.464
RESID 74 (Y): 0.723 0.043 -1.428 -0.910 -2.068 0.215
RESID 75 (V): 2.021 -0.233 -0.424 1.464 0.595 -0.127
RESID 76 (V): -0.307 -0.269 1.067 1.464 0.589 0.158
RESID 77 (L): 0.995 0.256 0.532 0.496 0.128 0.676
RESID 78 (V): 2.198 -0.110 3.663 1.772 0.464 0.626
RESID 79 (A): 4.786 0.076 0.205 2.643 -0.178 1.591
RESID 80 (A): -1.536 0.007 2.485 0.408 -0.434 0.815
RESID 81 (L): 3.496 0.023 0.111 0.479 0.772 0.516
RESID 82 (T): 0.667 0.130 0.180 3.097 -0.869 1.015
RESID 83 (V): -0.341 -0.538 -1.124 -0.964 0.072 -0.041
RESID 84 (A): -4.583 0.609 -0.477 -1.298 2.431 -0.570
RESID 85 (C): -0.553 0.047 -2.714 2.160 5.136 0.113
RESID 86 (N): -2.063 -0.046 ----- -0.930 3.243 0.134
RESID 87 (N): ----- -0.288 0.648 2.323 1.994 -----
RESID 88 (F): -0.090 -0.289 0.088 0.313 0.362 0.020
RESID 89 (F): -6.290 -0.660 -1.908 0.070 0.058 -0.979
RESID 90 (W): -0.244 0.166 -1.001 -1.966 2.163 -0.613
RESID 91 (E): 3.671 -0.071 0.336 1.510 -0.689 -0.234
RESID 92 (N): -1.672 0.419 -1.114 0.490 0.837 0.039
DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 90 Average Difference: 0.236 +/- 2.572 ppm
DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 96 Average Difference: 0.001 +/- 0.291 ppm
DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 89 Average Difference: -0.327 +/- 1.119 ppm
DATA CS_STAT_INFO CA RMS: 1.368 ppm Count: 91 Average Difference: -0.438 +/- 1.304 ppm
DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 86 Average Difference: -0.221 +/- 1.212 ppm
DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 90 Average Difference: -0.115 +/- 0.644 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 116.717 1.981
RESID 2 (S): HA 4.691 4.691 4.692 -0.001
RESID 2 (S): C 175.496 175.496 175.841 -0.345
RESID 2 (S): CA 57.481 57.481 56.803 0.678
RESID 2 (S): CB 65.371 65.371 64.903 0.468
RESID 2 (S): H 9.211 9.211 8.400 0.811
RESID 3 (E): N 122.860 122.860 123.521 -0.661
RESID 3 (E): HA 4.115 4.115 4.067 0.048
RESID 3 (E): C 179.171 179.171 178.218 0.953
RESID 3 (E): CA 60.757 60.757 59.339 1.418
RESID 3 (E): CB 29.039 29.039 29.547 -0.508
RESID 3 (E): H 9.205 9.205 9.061 0.144
RESID 4 (L): N 120.718 120.718 120.460 0.258
RESID 4 (L): HA 4.036 4.036 4.153 -0.117
RESID 4 (L): C 178.360 178.360 178.327 0.033
RESID 4 (L): CA 57.911 57.911 57.816 0.095
RESID 4 (L): CB 42.362 42.362 41.867 0.495
RESID 4 (L): H 8.854 8.854 7.873 0.981
RESID 5 (E): N 118.542 118.542 117.484 1.058
RESID 5 (E): HA 3.255 3.255 3.994 -0.739
RESID 5 (E): C 179.204 179.204 178.905 0.299
RESID 5 (E): CA 59.817 59.817 59.683 0.134
RESID 5 (E): CB 29.203 29.203 29.299 -0.096
RESID 5 (E): H 7.791 7.791 8.305 -0.514
RESID 6 (T): N 115.783 115.783 113.873 1.910
RESID 6 (T): HA 4.017 4.017 4.226 -0.209
RESID 6 (T): C 176.807 176.807 175.865 0.942
RESID 6 (T): CA 66.668 66.668 64.150 2.518
RESID 6 (T): CB 68.763 68.763 68.789 -0.026
RESID 6 (T): H 8.371 8.371 7.985 0.386
RESID 7 (A): N 125.707 125.707 124.751 0.956
RESID 7 (A): HA 4.272 4.272 4.040 0.232
RESID 7 (A): C 179.856 179.856 179.694 0.162
RESID 7 (A): CA 55.702 55.702 55.203 0.499
RESID 7 (A): CB 18.230 18.230 18.274 -0.044
RESID 7 (A): H 8.267 8.267 7.649 0.618
RESID 8 (M): N 115.222 115.222 115.281 -0.059
RESID 8 (M): HA 4.858 4.858 4.446 0.412
RESID 8 (M): C 179.635 179.635 178.487 1.148
RESID 8 (M): CA 56.669 56.669 56.243 0.426
RESID 8 (M): CB 29.136 29.136 31.210 -2.074
RESID 8 (M): H 8.106 8.106 7.649 0.457
RESID 9 (E): N 120.456 120.456 119.656 0.800
RESID 9 (E): HA 4.115 4.115 4.060 0.055
RESID 9 (E): C 179.531 179.531 179.503 0.028
RESID 9 (E): CA 60.631 60.631 59.292 1.339
RESID 9 (E): CB 28.977 28.977 28.934 0.043
RESID 9 (E): H 8.658 8.658 7.926 0.732
RESID 10 (T): N 118.547 118.547 115.850 2.697
RESID 10 (T): HA 4.116 4.116 4.147 -0.031
RESID 10 (T): C 175.942 175.942 176.238 -0.296
RESID 10 (T): CA 67.521 67.521 66.414 1.107
RESID 10 (T): CB 67.933 67.933 68.866 -0.933
RESID 10 (T): H 8.417 8.417 7.919 0.498
RESID 11 (L): N 121.715 121.715 122.839 -1.124
RESID 11 (L): HA 4.067 4.067 4.288 -0.221
RESID 11 (L): C 181.784 181.784 179.137 2.647
RESID 11 (L): CA 60.443 60.443 58.370 2.073
RESID 11 (L): CB 41.993 41.993 42.137 -0.144
RESID 11 (L): H 8.324 8.324 7.393 0.931
RESID 12 (I): N 121.081 121.081 119.314 1.767
RESID 12 (I): HA 3.564 3.564 3.837 -0.273
RESID 12 (I): C 176.221 176.221 177.180 -0.959
RESID 12 (I): CA 66.178 66.178 64.726 1.452
RESID 12 (I): CB 38.395 38.395 37.745 0.650
RESID 12 (I): H 8.419 8.419 8.125 0.294
RESID 13 (N): N 120.254 120.254 118.215 2.039
RESID 13 (N): HA 4.370 4.370 4.447 -0.077
RESID 13 (N): C 179.124 179.124 177.790 1.334
RESID 13 (N): CA 56.615 56.615 56.279 0.336
RESID 13 (N): CB 38.155 38.155 38.225 -0.070
RESID 13 (N): H 8.593 8.593 7.915 0.678
RESID 14 (V): N 121.599 121.599 119.316 2.283
RESID 14 (V): HA 3.856 3.856 3.798 0.058
RESID 14 (V): C 177.155 177.155 177.355 -0.200
RESID 14 (V): CA 66.705 66.705 65.671 1.034
RESID 14 (V): CB 31.884 31.884 32.105 -0.221
RESID 14 (V): H 8.838 8.838 7.654 1.184
RESID 15 (F): N 120.139 120.139 121.522 -1.383
RESID 15 (F): HA 3.599 3.599 3.911 -0.312
RESID 15 (F): C 177.601 177.601 177.309 0.292
RESID 15 (F): CA 62.399 62.399 62.391 0.008
RESID 15 (F): CB 39.632 39.632 39.285 0.346
RESID 15 (F): H 7.456 7.456 8.062 -0.606
RESID 16 (H): N 118.175 118.175 117.187 0.988
RESID 16 (H): HA 5.143 5.143 4.321 0.822
RESID 16 (H): C 177.972 177.972 177.662 0.310
RESID 16 (H): CA 55.795 55.795 59.386 -3.591
RESID 16 (H): CB 30.327 30.327 29.696 0.631
RESID 16 (H): H 9.137 9.137 9.075 0.062
RESID 17 (A): N 121.734 121.734 120.753 0.981
RESID 17 (A): HA 3.820 3.820 3.998 -0.178
RESID 17 (A): C 178.713 178.713 178.238 0.475
RESID 17 (A): CA 54.617 54.617 54.369 0.248
RESID 17 (A): CB 17.700 17.700 18.323 -0.623
RESID 17 (A): H 8.133 8.133 7.545 0.588
RESID 18 (H): N 113.408 113.408 115.437 -2.029
RESID 18 (H): HA 4.320 4.320 4.609 -0.289
RESID 18 (H): CA 57.837 57.837 57.490 0.347
RESID 18 (H): CB 32.648 32.648 30.542 2.106
RESID 18 (H): H 7.286 7.286 7.714 -0.428
RESID 19 (S): N 120.877 120.877 115.096 5.781
RESID 19 (S): HA 4.124 4.124 4.002 0.122
RESID 19 (S): C 176.676 176.676 175.383 1.293
RESID 19 (S): CA 60.979 60.979 60.594 0.385
RESID 19 (S): CB 61.813 61.813 63.303 -1.490
RESID 19 (S): H 9.322 9.322 7.990 1.332
RESID 20 (G): N 107.206 107.206 111.033 -3.827
RESID 20 (G): C 174.913 174.913 173.665 1.248
RESID 20 (G): CA 45.281 45.281 44.362 0.919
RESID 20 (G): H 8.233 8.233 7.411 0.822
RESID 21 (K): N 118.717 118.717 118.362 0.355
RESID 21 (K): HA 4.041 4.041 4.011 0.030
RESID 21 (K): C 176.623 176.623 175.162 1.461
RESID 21 (K): CA 58.185 58.185 57.195 0.990
RESID 21 (K): CB 33.157 33.157 31.829 1.328
RESID 21 (K): H 7.333 7.333 8.234 -0.901
RESID 22 (E): N 116.257 116.257 119.279 -3.022
RESID 22 (E): HA 4.441 4.441 4.309 0.132
RESID 22 (E): C 175.554 175.554 176.802 -1.248
RESID 22 (E): CA 55.488 55.488 55.977 -0.489
RESID 22 (E): CB 31.892 31.892 30.064 1.828
RESID 22 (E): H 7.603 7.603 8.358 -0.755
RESID 23 (G): N 108.614 108.614 111.059 -2.445
RESID 23 (G): C 173.976 173.976 173.679 0.297
RESID 23 (G): CA 46.024 46.024 44.333 1.691
RESID 23 (G): H 8.261 8.261 8.343 -0.082
RESID 24 (D): N 124.252 124.252 120.260 3.992
RESID 24 (D): HA 4.559 4.559 4.615 -0.056
RESID 24 (D): C 177.376 177.376 176.701 0.675
RESID 24 (D): CA 53.824 53.824 54.519 -0.695
RESID 24 (D): CB 42.692 42.692 41.672 1.020
RESID 24 (D): H 8.313 8.313 8.568 -0.255
RESID 25 (K): N 125.006 125.006 120.016 4.990
RESID 25 (K): HA 4.137 4.137 4.302 -0.165
RESID 25 (K): C 175.980 175.980 176.878 -0.898
RESID 25 (K): CA 57.436 57.436 57.506 -0.070
RESID 25 (K): CB 32.345 32.345 32.965 -0.620
RESID 25 (K): H 8.327 8.327 8.437 -0.110
RESID 26 (Y): N 117.300 117.300 117.100 0.200
RESID 26 (Y): HA 5.086 5.086 4.419 0.667
RESID 26 (Y): C 175.592 175.592 176.103 -0.511
RESID 26 (Y): CA 57.552 57.552 59.371 -1.819
RESID 26 (Y): CB 38.052 38.052 38.984 -0.932
RESID 26 (Y): H 8.490 8.490 7.937 0.553
RESID 27 (K): N 117.820 117.820 117.807 0.013
RESID 27 (K): HA 5.503 5.503 4.694 0.809
RESID 27 (K): C 174.259 174.259 175.457 -1.198
RESID 27 (K): CA 54.094 54.094 55.458 -1.364
RESID 27 (K): CB 37.626 37.626 34.319 3.307
RESID 27 (K): H 7.793 7.793 7.663 0.130
RESID 28 (L): N 120.282 120.282 121.198 -0.916
RESID 28 (L): HA 4.748 4.748 4.731 0.017
RESID 28 (L): C 176.038 176.038 175.387 0.651
RESID 28 (L): CA 53.042 53.042 53.444 -0.402
RESID 28 (L): CB 46.382 46.382 46.070 0.312
RESID 28 (L): H 8.692 8.692 8.112 0.580
RESID 29 (S): N 119.669 119.669 119.650 0.019
RESID 29 (S): HA 5.121 5.121 4.622 0.499
RESID 29 (S): C 175.936 175.936 174.809 1.127
RESID 29 (S): CA 57.760 57.760 58.826 -1.066
RESID 29 (S): CB 64.689 64.689 64.099 0.590
RESID 29 (S): H 8.797 8.797 8.615 0.182
RESID 30 (K): N 124.194 124.194 121.254 2.940
RESID 30 (K): HA 3.861 3.861 4.268 -0.407
RESID 30 (K): C 178.523 178.523 178.489 0.034
RESID 30 (K): CA 61.591 61.591 58.318 3.273
RESID 30 (K): CB 32.004 32.004 32.641 -0.637
RESID 30 (K): H 8.842 8.842 8.533 0.309
RESID 31 (K): N 119.922 119.922 118.756 1.166
RESID 31 (K): HA 4.157 4.157 4.012 0.145
RESID 31 (K): C 179.293 179.293 179.278 0.015
RESID 31 (K): CA 59.426 59.426 58.937 0.489
RESID 31 (K): CB 32.586 32.586 31.616 0.969
RESID 31 (K): H 8.786 8.786 8.361 0.425
RESID 32 (Q): N 119.859 119.859 118.020 1.839
RESID 32 (Q): HA 4.117 4.117 4.039 0.078
RESID 32 (Q): C 179.272 179.272 178.081 1.191
RESID 32 (Q): CA 58.178 58.178 58.205 -0.027
RESID 32 (Q): CB 28.820 28.820 28.128 0.692
RESID 32 (Q): H 7.769 7.769 7.541 0.228
RESID 33 (L): N 122.146 122.146 120.994 1.152
RESID 33 (L): HA 4.045 4.045 3.978 0.067
RESID 33 (L): C 177.408 177.408 178.283 -0.875
RESID 33 (L): CA 57.335 57.335 58.827 -1.492
RESID 33 (L): CB 40.547 40.547 41.786 -1.239
RESID 33 (L): H 8.918 8.918 7.493 1.425
RESID 34 (K): N 120.726 120.726 116.499 4.227
RESID 34 (K): HA 3.626 3.626 3.962 -0.336
RESID 34 (K): C 177.675 177.675 179.126 -1.451
RESID 34 (K): CA 60.985 60.985 59.519 1.466
RESID 34 (K): CB 32.000 32.000 31.885 0.115
RESID 34 (K): H 8.423 8.423 7.869 0.554
RESID 35 (E): N 116.999 116.999 119.200 -2.201
RESID 35 (E): HA 4.070 4.070 4.210 -0.140
RESID 35 (E): C 179.003 179.003 178.773 0.230
RESID 35 (E): CA 59.502 59.502 58.364 1.138
RESID 35 (E): CB 29.395 29.395 29.862 -0.467
RESID 35 (E): H 7.186 7.186 7.780 -0.594
RESID 36 (L): N 122.908 122.908 119.650 3.258
RESID 36 (L): HA 3.713 3.713 4.236 -0.523
RESID 36 (L): C 178.810 178.810 178.883 -0.073
RESID 36 (L): CA 59.433 59.433 57.734 1.699
RESID 36 (L): CB 42.303 42.303 41.233 1.069
RESID 36 (L): H 8.141 8.141 8.635 -0.494
RESID 37 (L): N 119.746 119.746 121.050 -1.304
RESID 37 (L): HA 3.689 3.689 3.812 -0.123
RESID 37 (L): C 178.128 178.128 179.112 -0.984
RESID 37 (L): CA 58.416 58.416 58.577 -0.161
RESID 37 (L): CB 41.523 41.523 41.439 0.084
RESID 37 (L): H 8.772 8.772 8.751 0.021
RESID 38 (Q): N 113.312 113.312 117.365 -4.053
RESID 38 (Q): HA 3.767 3.767 4.124 -0.357
RESID 38 (Q): C 177.536 177.536 178.393 -0.857
RESID 38 (Q): CA 58.786 58.786 58.677 0.109
RESID 38 (Q): CB 29.014 29.014 28.815 0.199
RESID 38 (Q): H 8.082 8.082 8.086 -0.004
RESID 39 (T): N 109.779 109.779 114.570 -4.791
RESID 39 (T): HA 4.312 4.312 3.980 0.332
RESID 39 (T): C 176.802 176.802 175.964 0.838
RESID 39 (T): CA 64.576 64.576 65.388 -0.812
RESID 39 (T): CB 69.847 69.847 68.798 1.049
RESID 39 (T): H 7.683 7.683 7.779 -0.096
RESID 40 (E): N 118.440 118.440 118.933 -0.493
RESID 40 (E): HA 4.716 4.716 4.299 0.417
RESID 40 (E): C 177.106 177.106 178.010 -0.904
RESID 40 (E): CA 56.922 56.922 58.180 -1.258
RESID 40 (E): CB 30.262 30.262 30.271 -0.010
RESID 40 (E): H 8.971 8.971 8.379 0.592
RESID 41 (L): N 119.219 119.219 118.939 0.280
RESID 41 (L): HA 5.128 5.128 4.485 0.643
RESID 41 (L): C 177.669 177.669 177.455 0.214
RESID 41 (L): CA 53.300 53.300 55.410 -2.110
RESID 41 (L): CB 42.208 42.208 43.085 -0.877
RESID 41 (L): H 7.733 7.733 8.121 -0.388
RESID 42 (S): N 112.897 112.897 112.617 0.280
RESID 42 (S): HA 3.880 3.880 4.167 -0.287
RESID 42 (S): C 176.429 176.429 174.353 2.076
RESID 42 (S): CA 61.867 61.867 59.635 2.232
RESID 42 (S): CB 62.864 62.864 62.632 0.232
RESID 42 (S): H 6.915 6.915 8.491 -1.576
RESID 43 (G): N 114.357 114.357 105.527 8.830
RESID 43 (G): C 178.051 178.051 174.323 3.728
RESID 43 (G): CA 46.844 46.844 45.216 1.628
RESID 43 (G): H 9.244 9.244 8.254 0.990
RESID 44 (F): N 124.297 124.297 120.776 3.521
RESID 44 (F): HA 4.593 4.593 4.326 0.267
RESID 44 (F): C 178.168 178.168 178.212 -0.044
RESID 44 (F): CA 57.510 57.510 60.096 -2.586
RESID 44 (F): CB 36.143 36.143 38.477 -2.334
RESID 44 (F): H 8.273 8.273 8.195 0.078
RESID 45 (L): N 116.097 116.097 114.106 1.991
RESID 45 (L): HA 4.176 4.176 4.328 -0.152
RESID 45 (L): C 179.069 179.069 177.630 1.439
RESID 45 (L): CA 57.580 57.580 56.716 0.864
RESID 45 (L): CB 41.377 41.377 41.012 0.365
RESID 45 (L): H 8.559 8.559 7.813 0.746
RESID 46 (D): N 119.849 119.849 120.536 -0.687
RESID 46 (D): HA 4.713 4.713 4.524 0.189
RESID 46 (D): C 176.152 176.152 175.940 0.212
RESID 46 (D): CA 55.845 55.845 55.984 -0.139
RESID 46 (D): CB 41.640 41.640 40.441 1.200
RESID 46 (D): H 7.707 7.707 7.748 -0.041
RESID 47 (A): N 124.027 124.027 121.730 2.297
RESID 47 (A): HA 4.608 4.608 4.644 -0.036
RESID 47 (A): C 176.271 176.271 175.854 0.417
RESID 47 (A): CA 50.721 50.721 51.684 -0.963
RESID 47 (A): CB 18.985 18.985 19.847 -0.862
RESID 47 (A): H 7.710 7.710 7.242 0.468
RESID 48 (Q): N 117.138 117.138 117.997 -0.859
RESID 48 (Q): HA 4.115 4.115 4.314 -0.199
RESID 48 (Q): C 175.907 175.907 175.084 0.823
RESID 48 (Q): CA 57.074 57.074 55.510 1.564
RESID 48 (Q): CB 30.504 30.504 29.972 0.532
RESID 48 (Q): H 7.562 7.562 7.658 -0.096
RESID 49 (K): N 121.265 121.265 120.287 0.978
RESID 49 (K): HA 4.149 4.149 4.489 -0.340
RESID 49 (K): C 176.157 176.157 176.483 -0.326
RESID 49 (K): CA 56.337 56.337 56.150 0.187
RESID 49 (K): CB 31.231 31.231 33.598 -2.367
RESID 49 (K): H 7.974 7.974 8.507 -0.533
RESID 50 (D): N 119.019 119.019 122.756 -3.737
RESID 50 (D): HA 4.682 4.682 4.479 0.203
RESID 50 (D): C 175.466 175.466 177.075 -1.609
RESID 50 (D): CA 51.810 51.810 55.375 -3.565
RESID 50 (D): CB 39.955 39.955 41.048 -1.093
RESID 50 (D): H 7.523 7.523 8.284 -0.761
RESID 51 (V): N 121.906 121.906 122.425 -0.519
RESID 51 (V): HA 3.861 3.861 3.921 -0.060
RESID 51 (V): C 178.158 178.158 177.080 1.078
RESID 51 (V): CA 64.804 64.804 64.373 0.431
RESID 51 (V): CB 31.831 31.831 32.241 -0.410
RESID 51 (V): H 7.618 7.618 8.125 -0.507
RESID 52 (D): N 119.692 119.692 121.859 -2.167
RESID 52 (D): HA 4.359 4.359 4.353 0.006
RESID 52 (D): C 178.427 178.427 178.057 0.370
RESID 52 (D): CA 57.359 57.359 57.092 0.267
RESID 52 (D): CB 40.921 40.921 39.204 1.717
RESID 52 (D): H 8.081 8.081 8.458 -0.377
RESID 53 (A): N 122.046 122.046 121.958 0.088
RESID 53 (A): HA 4.020 4.020 4.059 -0.039
RESID 53 (A): C 180.602 180.602 179.852 0.750
RESID 53 (A): CA 54.730 54.730 54.818 -0.088
RESID 53 (A): CB 18.867 18.867 18.068 0.799
RESID 53 (A): H 7.538 7.538 8.227 -0.689
RESID 54 (V): N 117.817 117.817 116.360 1.457
RESID 54 (V): HA 3.350 3.350 3.668 -0.318
RESID 54 (V): C 177.718 177.718 177.670 0.048
RESID 54 (V): CA 66.667 66.667 65.817 0.850
RESID 54 (V): CB 31.715 31.715 31.177 0.538
RESID 54 (V): H 7.286 7.286 7.975 -0.689
RESID 55 (D): N 119.601 119.601 120.772 -1.171
RESID 55 (D): HA 4.287 4.287 4.375 -0.088
RESID 55 (D): C 178.508 178.508 177.994 0.514
RESID 55 (D): CA 57.618 57.618 57.417 0.201
RESID 55 (D): CB 41.227 41.227 40.758 0.470
RESID 55 (D): H 8.456 8.456 8.182 0.274
RESID 56 (K): N 117.890 117.890 120.453 -2.563
RESID 56 (K): HA 3.935 3.935 4.013 -0.078
RESID 56 (K): C 179.509 179.509 178.813 0.696
RESID 56 (K): CA 59.889 59.889 59.272 0.617
RESID 56 (K): CB 32.520 32.520 32.047 0.473
RESID 56 (K): H 7.921 7.921 7.739 0.182
RESID 57 (V): N 119.196 119.196 118.933 0.263
RESID 57 (V): HA 3.722 3.722 3.662 0.060
RESID 57 (V): C 177.928 177.928 177.780 0.148
RESID 57 (V): CA 66.218 66.218 65.848 0.370
RESID 57 (V): CB 32.331 32.331 31.472 0.859
RESID 57 (V): H 7.292 7.292 7.301 -0.009
RESID 58 (M): N 115.902 115.902 117.619 -1.717
RESID 58 (M): HA 4.128 4.128 4.102 0.026
RESID 58 (M): C 178.952 178.952 178.164 0.788
RESID 58 (M): CA 57.582 57.582 58.923 -1.341
RESID 58 (M): CB 31.511 31.511 32.305 -0.794
RESID 58 (M): H 8.313 8.313 7.360 0.953
RESID 59 (K): N 118.845 118.845 120.545 -1.700
RESID 59 (K): HA 4.072 4.072 3.859 0.213
RESID 59 (K): C 179.149 179.149 178.521 0.628
RESID 59 (K): CA 59.160 59.160 59.795 -0.635
RESID 59 (K): CB 32.545 32.545 32.226 0.319
RESID 59 (K): H 8.563 8.563 8.344 0.219
RESID 60 (E): N 119.868 119.868 117.816 2.052
RESID 60 (E): HA 4.032 4.032 4.098 -0.066
RESID 60 (E): C 179.083 179.083 179.215 -0.132
RESID 60 (E): CA 59.766 59.766 59.331 0.435
RESID 60 (E): CB 28.757 28.757 29.260 -0.503
RESID 60 (E): H 7.467 7.467 7.857 -0.390
RESID 61 (L): N 116.866 116.866 117.970 -1.104
RESID 61 (L): HA 3.967 3.967 4.166 -0.199
RESID 61 (L): C 177.870 177.870 178.919 -1.049
RESID 61 (L): CA 57.251 57.251 57.109 0.142
RESID 61 (L): CB 40.770 40.770 41.686 -0.916
RESID 61 (L): H 7.597 7.597 7.513 0.084
RESID 62 (D): N 115.773 115.773 118.944 -3.171
RESID 62 (D): HA 4.487 4.487 4.489 -0.002
RESID 62 (D): C 178.871 178.871 178.681 0.190
RESID 62 (D): CA 56.121 56.121 56.519 -0.398
RESID 62 (D): CB 41.826 41.826 41.161 0.665
RESID 62 (D): H 7.509 7.509 7.667 -0.158
RESID 63 (E): N 119.120 119.120 119.051 0.069
RESID 63 (E): HA 4.131 4.131 4.131 0.000
RESID 63 (E): C 176.937 176.937 177.120 -0.183
RESID 63 (E): CA 58.053 58.053 58.312 -0.259
RESID 63 (E): CB 30.119 30.119 30.414 -0.295
RESID 63 (E): H 8.068 8.068 8.264 -0.196
RESID 64 (N): N 117.779 117.779 114.974 2.805
RESID 64 (N): HA 5.122 5.122 4.936 0.186
RESID 64 (N): C 176.299 176.299 175.004 1.295
RESID 64 (N): CA 52.221 52.221 52.346 -0.125
RESID 64 (N): CB 38.943 38.943 38.941 0.002
RESID 64 (N): H 7.719 7.719 7.652 0.067
RESID 65 (G): N 106.860 106.860 108.916 -2.056
RESID 65 (G): C 174.113 174.113 173.861 0.252
RESID 65 (G): CA 47.965 47.965 46.513 1.452
RESID 65 (G): H 7.705 7.705 8.667 -0.962
RESID 66 (D): N 115.761 115.761 120.420 -4.659
RESID 66 (D): HA 4.837 4.837 4.774 0.063
RESID 66 (D): C 177.865 177.865 175.499 2.366
RESID 66 (D): CA 54.199 54.199 54.507 -0.308
RESID 66 (D): CB 40.784 40.784 41.755 -0.971
RESID 66 (D): H 8.266 8.266 7.812 0.454
RESID 67 (G): N 109.034 109.034 109.502 -0.468
RESID 67 (G): C 172.364 172.364 171.623 0.741
RESID 67 (G): CA 45.136 45.136 44.763 0.373
RESID 67 (G): H 8.237 8.237 8.002 0.235
RESID 68 (E): N 117.964 117.964 118.873 -0.909
RESID 68 (E): HA 5.169 5.169 5.377 -0.208
RESID 68 (E): C 176.201 176.201 175.587 0.614
RESID 68 (E): CA 55.328 55.328 55.140 0.188
RESID 68 (E): CB 33.900 33.900 33.648 0.252
RESID 68 (E): H 8.415 8.415 8.389 0.026
RESID 69 (V): N 116.232 116.232 115.901 0.331
RESID 69 (V): HA 4.901 4.901 4.967 -0.066
RESID 69 (V): C 174.378 174.378 174.446 -0.068
RESID 69 (V): CA 59.551 59.551 59.684 -0.133
RESID 69 (V): CB 35.098 35.098 34.586 0.512
RESID 69 (V): H 9.134 9.134 9.015 0.119
RESID 70 (D): N 121.337 121.337 121.665 -0.328
RESID 70 (D): HA 5.531 5.531 5.102 0.429
RESID 70 (D): C 176.081 176.081 177.192 -1.111
RESID 70 (D): CA 51.315 51.315 52.438 -1.123
RESID 70 (D): CB 42.873 42.873 42.377 0.496
RESID 70 (D): H 8.233 8.233 8.140 0.093
RESID 71 (F): N 119.131 119.131 120.845 -1.714
RESID 71 (F): HA 3.449 3.449 3.664 -0.215
RESID 71 (F): C 176.693 176.693 177.061 -0.368
RESID 71 (F): CA 61.576 61.576 62.053 -0.477
RESID 71 (F): CB 40.468 40.468 39.109 1.359
RESID 71 (F): H 9.370 9.370 8.605 0.765
RESID 72 (Q): N 116.462 116.462 117.491 -1.029
RESID 72 (Q): HA 3.438 3.438 3.751 -0.313
RESID 72 (Q): C 177.396 177.396 177.991 -0.595
RESID 72 (Q): CA 60.767 60.767 59.584 1.183
RESID 72 (Q): CB 28.783 28.783 27.726 1.057
RESID 72 (Q): H 8.096 8.096 8.631 -0.535
RESID 73 (E): N 119.541 119.541 117.669 1.872
RESID 73 (E): HA 3.987 3.987 4.045 -0.058
RESID 73 (E): C 178.861 178.861 178.782 0.079
RESID 73 (E): CA 59.279 59.279 59.097 0.182
RESID 73 (E): CB 30.306 30.306 29.203 1.103
RESID 73 (E): H 8.139 8.139 8.879 -0.740
RESID 74 (Y): N 122.065 122.065 119.058 3.007
RESID 74 (Y): HA 4.322 4.322 4.501 -0.179
RESID 74 (Y): C 175.562 175.562 176.626 -1.064
RESID 74 (Y): CA 60.327 60.327 60.015 0.312
RESID 74 (Y): CB 36.867 36.867 39.235 -2.368
RESID 74 (Y): H 8.157 8.157 8.243 -0.086
RESID 75 (V): N 119.872 119.872 121.050 -1.178
RESID 75 (V): HA 2.670 2.670 3.427 -0.757
RESID 75 (V): C 177.425 177.425 176.802 0.623
RESID 75 (V): CA 67.001 67.001 65.506 1.495
RESID 75 (V): CB 30.701 30.701 31.737 -1.036
RESID 75 (V): H 7.915 7.915 7.874 0.041
RESID 76 (V): N 119.169 119.169 119.038 0.131
RESID 76 (V): HA 3.350 3.350 3.717 -0.367
RESID 76 (V): C 178.933 178.933 176.922 2.011
RESID 76 (V): CA 66.800 66.800 65.284 1.516
RESID 76 (V): CB 31.600 31.600 32.024 -0.424
RESID 76 (V): H 7.545 7.545 8.073 -0.528
RESID 77 (L): N 121.356 121.356 120.535 0.821
RESID 77 (L): HA 4.179 4.179 3.911 0.268
RESID 77 (L): C 179.226 179.226 178.702 0.524
RESID 77 (L): CA 58.273 58.273 57.898 0.375
RESID 77 (L): CB 41.992 41.992 40.824 1.168
RESID 77 (L): H 7.789 7.789 7.388 0.401
RESID 78 (V): N 119.358 119.358 116.444 2.914
RESID 78 (V): HA 3.453 3.453 3.514 -0.061
RESID 78 (V): C 180.653 180.653 177.451 3.202
RESID 78 (V): CA 67.253 67.253 66.040 1.213
RESID 78 (V): CB 31.392 31.392 30.738 0.654
RESID 78 (V): H 8.350 8.350 7.206 1.144
RESID 79 (A): N 125.018 125.018 121.051 3.967
RESID 79 (A): HA 4.038 4.038 4.044 -0.006
RESID 79 (A): C 178.321 178.321 178.842 -0.521
RESID 79 (A): CA 56.081 56.081 53.840 2.240
RESID 79 (A): CB 18.289 18.289 17.982 0.307
RESID 79 (A): H 9.009 9.009 7.725 1.284
RESID 80 (A): N 121.933 121.933 123.448 -1.515
RESID 80 (A): HA 4.003 4.003 3.986 0.017
RESID 80 (A): C 181.548 181.548 179.160 2.388
RESID 80 (A): CA 55.419 55.419 55.102 0.317
RESID 80 (A): CB 17.669 17.669 18.038 -0.369
RESID 80 (A): H 8.311 8.311 7.802 0.509
RESID 81 (L): N 117.563 117.563 114.928 2.635
RESID 81 (L): HA 4.033 4.033 3.994 0.039
RESID 81 (L): C 178.536 178.536 178.358 0.178
RESID 81 (L): CA 57.663 57.663 57.097 0.566
RESID 81 (L): CB 41.953 41.953 41.118 0.834
RESID 81 (L): H 8.056 8.056 7.534 0.522
RESID 82 (T): N 117.473 117.473 116.057 1.416
RESID 82 (T): HA 3.669 3.669 3.287 0.382
RESID 82 (T): C 176.658 176.658 176.814 -0.156
RESID 82 (T): CA 68.836 68.836 66.681 2.155
RESID 82 (T): CB 67.515 67.515 68.105 -0.590
RESID 82 (T): H 8.299 8.299 7.297 1.002
RESID 83 (V): N 121.111 121.111 121.322 -0.211
RESID 83 (V): HA 3.126 3.126 3.700 -0.574
RESID 83 (V): C 176.323 176.323 177.716 -1.393
RESID 83 (V): CA 65.247 65.247 66.108 -0.861
RESID 83 (V): CB 31.022 31.022 31.505 -0.483
RESID 83 (V): H 7.953 7.953 7.786 0.167
RESID 84 (A): N 117.068 117.068 120.607 -3.539
RESID 84 (A): HA 4.573 4.573 4.108 0.465
RESID 84 (A): C 177.919 177.919 176.549 1.370
RESID 84 (A): CA 54.020 54.020 53.873 0.147
RESID 84 (A): CB 20.943 20.943 18.842 2.101
RESID 84 (A): H 7.105 7.105 7.668 -0.563
RESID 85 (C): N 112.195 112.195 113.533 -1.338
RESID 85 (C): HA 4.540 4.540 4.673 -0.133
RESID 85 (C): C 173.282 173.282 174.135 -0.853
RESID 85 (C): CA 60.342 60.342 57.554 2.788
RESID 85 (C): CB 32.440 32.440 28.187 4.253
RESID 85 (C): H 7.371 7.371 7.473 -0.102
RESID 86 (N): N 118.815 118.815 121.886 -3.071
RESID 86 (N): HA 4.497 4.497 4.765 -0.268
RESID 86 (N): CA 54.737 54.737 55.771 -1.034
RESID 86 (N): CB 42.130 42.130 39.022 3.108
RESID 86 (N): H 8.347 8.347 7.572 0.775
RESID 87 (N): HA 4.325 4.325 4.628 -0.303
RESID 87 (N): C 176.216 176.216 174.340 1.876
RESID 87 (N): CA 56.570 56.570 54.075 2.495
RESID 87 (N): CB 38.479 38.479 37.379 1.100
RESID 88 (F): N 120.522 120.522 118.947 1.575
RESID 88 (F): HA 4.097 4.097 4.628 -0.531
RESID 88 (F): C 176.803 176.803 176.453 0.350
RESID 88 (F): CA 61.023 61.023 59.933 1.090
RESID 88 (F): CB 39.682 39.682 39.856 -0.174
RESID 88 (F): H 8.642 8.642 8.566 0.076
RESID 89 (F): N 112.727 112.727 119.623 -6.896
RESID 89 (F): HA 3.803 3.803 4.428 -0.625
RESID 89 (F): C 173.691 173.691 175.384 -1.693
RESID 89 (F): CA 59.208 59.208 59.396 -0.188
RESID 89 (F): CB 39.029 39.029 39.020 0.009
RESID 89 (F): H 7.408 7.408 8.371 -0.963
RESID 90 (W): N 118.731 118.731 119.833 -1.102
RESID 90 (W): HA 4.590 4.590 4.467 0.123
RESID 90 (W): C 175.269 175.269 176.230 -0.961
RESID 90 (W): CA 56.840 56.840 58.272 -1.432
RESID 90 (W): CB 31.400 31.400 28.975 2.425
RESID 90 (W): H 7.359 7.359 8.092 -0.733
RESID 91 (E): N 121.302 121.302 118.890 2.412
RESID 91 (E): HA 4.342 4.342 4.152 0.190
RESID 91 (E): C 176.081 176.081 176.143 -0.062
RESID 91 (E): CA 56.857 56.857 57.303 -0.446
RESID 91 (E): CB 30.548 30.548 29.812 0.736
RESID 91 (E): H 7.766 7.766 8.012 -0.246
RESID 92 (N): N 120.522 120.522 120.898 -0.376
RESID 92 (N): HA 4.767 4.767 4.649 0.118
RESID 92 (N): C 174.283 174.283 174.976 -0.693
RESID 92 (N): CA 53.407 53.407 52.840 0.567
RESID 92 (N): CB 39.276 39.276 38.665 0.611
RESID 92 (N): H 8.462 8.462 8.739 -0.277
N HA C CA CB H
RESID 3 (E): -0.661 0.048 0.953 1.418 -0.508 0.144
RESID 4 (L): 0.258 -0.117 0.033 0.095 0.495 0.981
RESID 5 (E): 1.058 -0.739 0.299 0.134 -0.096 -0.514
RESID 6 (T): 1.910 -0.209 0.942 2.518 -0.026 0.386
RESID 7 (A): 0.956 0.232 0.162 0.499 -0.044 0.618
RESID 8 (M): -0.059 0.412 1.148 0.426 -2.074 0.457
RESID 9 (E): 0.800 0.055 0.028 1.339 0.043 0.732
RESID 10 (T): 2.697 -0.031 -0.296 1.107 -0.933 0.498
RESID 11 (L): -1.124 -0.221 2.647 2.073 -0.144 0.931
RESID 12 (I): 1.767 -0.273 -0.959 1.452 0.650 0.294
RESID 13 (N): 2.039 -0.077 1.334 0.336 -0.070 0.678
RESID 14 (V): 2.283 0.058 -0.200 1.034 -0.221 1.184
RESID 15 (F): -1.383 -0.312 0.292 0.008 0.346 -0.606
RESID 16 (H): 0.988 0.822 0.310 -3.591 0.631 0.062
RESID 17 (A): 0.981 -0.178 0.475 0.248 -0.623 0.588
RESID 18 (H): -2.029 -0.289 ----- 0.347 2.106 -0.428
RESID 19 (S): 5.781 0.122 1.293 0.385 -1.490 1.332
RESID 20 (G): -3.827 ----- 1.248 0.919 ----- 0.822
RESID 21 (K): 0.355 0.030 1.461 0.990 1.328 -0.901
RESID 22 (E): -3.022 0.132 -1.248 -0.489 1.828 -0.755
RESID 23 (G): -2.445 ----- 0.297 1.691 ----- -0.082
RESID 24 (D): 3.992 -0.056 0.675 -0.695 1.020 -0.255
RESID 25 (K): 4.990 -0.165 -0.898 -0.070 -0.620 -0.110
RESID 26 (Y): 0.200 0.667 -0.511 -1.819 -0.932 0.553
RESID 27 (K): 0.013 0.809 -1.198 -1.364 3.307 0.130
RESID 28 (L): -0.916 0.017 0.651 -0.402 0.312 0.580
RESID 29 (S): 0.019 0.499 1.127 -1.066 0.590 0.182
RESID 30 (K): 2.940 -0.407 0.034 3.273 -0.637 0.309
RESID 31 (K): 1.166 0.145 0.015 0.489 0.969 0.425
RESID 32 (Q): 1.839 0.078 1.191 -0.027 0.692 0.228
RESID 33 (L): 1.152 0.067 -0.875 -1.492 -1.239 1.425
RESID 34 (K): 4.227 -0.336 -1.451 1.466 0.115 0.554
RESID 35 (E): -2.201 -0.140 0.230 1.138 -0.467 -0.594
RESID 36 (L): 3.258 -0.523 -0.073 1.699 1.069 -0.494
RESID 37 (L): -1.304 -0.123 -0.984 -0.161 0.084 0.021
RESID 38 (Q): -4.053 -0.357 -0.857 0.109 0.199 -0.004
RESID 39 (T): -4.791 0.332 0.838 -0.812 1.049 -0.096
RESID 40 (E): -0.493 0.417 -0.904 -1.258 -0.010 0.592
RESID 41 (L): 0.280 0.643 0.214 -2.110 -0.877 -0.388
RESID 42 (S): 0.280 -0.287 2.076 2.232 0.232 -1.576
RESID 43 (G): 8.830 ----- 3.728 1.628 ----- 0.990
RESID 44 (F): 3.521 0.267 -0.044 -2.586 -2.334 0.078
RESID 45 (L): 1.991 -0.152 1.439 0.864 0.365 0.746
RESID 46 (D): -0.687 0.189 0.212 -0.139 1.200 -0.041
RESID 47 (A): 2.297 -0.036 0.417 -0.963 -0.862 0.468
RESID 48 (Q): -0.859 -0.199 0.823 1.564 0.532 -0.096
RESID 49 (K): 0.978 -0.340 -0.326 0.187 -2.367 -0.533
RESID 50 (D): -3.737 0.203 -1.609 -3.565 -1.093 -0.761
RESID 51 (V): -0.519 -0.060 1.078 0.431 -0.410 -0.507
RESID 52 (D): -2.167 0.006 0.370 0.267 1.717 -0.377
RESID 53 (A): 0.088 -0.039 0.750 -0.088 0.799 -0.689
RESID 54 (V): 1.457 -0.318 0.048 0.850 0.538 -0.689
RESID 55 (D): -1.171 -0.088 0.514 0.201 0.470 0.274
RESID 56 (K): -2.563 -0.078 0.696 0.617 0.473 0.182
RESID 57 (V): 0.263 0.060 0.148 0.370 0.859 -0.009
RESID 58 (M): -1.717 0.026 0.788 -1.341 -0.794 0.953
RESID 59 (K): -1.700 0.213 0.628 -0.635 0.319 0.219
RESID 60 (E): 2.052 -0.066 -0.132 0.435 -0.503 -0.390
RESID 61 (L): -1.104 -0.199 -1.049 0.142 -0.916 0.084
RESID 62 (D): -3.171 -0.002 0.190 -0.398 0.665 -0.158
RESID 63 (E): 0.069 0.000 -0.183 -0.259 -0.295 -0.196
RESID 64 (N): 2.805 0.186 1.295 -0.125 0.002 0.067
RESID 65 (G): -2.056 ----- 0.252 1.452 ----- -0.962
RESID 66 (D): -4.659 0.063 2.366 -0.308 -0.971 0.454
RESID 67 (G): -0.468 ----- 0.741 0.373 ----- 0.235
RESID 68 (E): -0.909 -0.208 0.614 0.188 0.252 0.026
RESID 69 (V): 0.331 -0.066 -0.068 -0.133 0.512 0.119
RESID 70 (D): -0.328 0.429 -1.111 -1.123 0.496 0.093
RESID 71 (F): -1.714 -0.215 -0.368 -0.477 1.359 0.765
RESID 72 (Q): -1.029 -0.313 -0.595 1.183 1.057 -0.535
RESID 73 (E): 1.872 -0.058 0.079 0.182 1.103 -0.740
RESID 74 (Y): 3.007 -0.179 -1.064 0.312 -2.368 -0.086
RESID 75 (V): -1.178 -0.757 0.623 1.495 -1.036 0.041
RESID 76 (V): 0.131 -0.367 2.011 1.516 -0.424 -0.528
RESID 77 (L): 0.821 0.268 0.524 0.375 1.168 0.401
RESID 78 (V): 2.914 -0.061 3.202 1.213 0.654 1.144
RESID 79 (A): 3.967 -0.006 -0.521 2.240 0.307 1.284
RESID 80 (A): -1.515 0.017 2.388 0.317 -0.369 0.509
RESID 81 (L): 2.635 0.039 0.178 0.566 0.834 0.522
RESID 82 (T): 1.416 0.382 -0.156 2.155 -0.590 1.002
RESID 83 (V): -0.211 -0.574 -1.393 -0.861 -0.483 0.167
RESID 84 (A): -3.539 0.465 1.370 0.147 2.101 -0.563
RESID 85 (C): -1.338 -0.133 -0.853 2.788 4.253 -0.102
RESID 86 (N): -3.071 -0.268 ----- -1.034 3.108 0.775
RESID 87 (N): ----- -0.303 1.876 2.495 1.100 -----
RESID 88 (F): 1.575 -0.531 0.350 1.090 -0.174 0.076
RESID 89 (F): -6.896 -0.625 -1.693 -0.188 0.009 -0.963
RESID 90 (W): -1.102 0.123 -0.961 -1.432 2.425 -0.733
RESID 91 (E): 2.412 0.190 -0.062 -0.446 0.736 -0.246
RESID 92 (N): -0.376 0.118 -0.693 0.567 0.611 -0.277
DATA CS_STAT_INFO N RMS: 2.487 ppm Count: 90 Average Difference: -0.173 +/- 2.495 ppm
DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 96 Average Difference: 0.004 +/- 0.305 ppm
DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 89 Average Difference: -0.292 +/- 1.058 ppm
DATA CS_STAT_INFO CA RMS: 1.275 ppm Count: 91 Average Difference: -0.273 +/- 1.252 ppm
DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 86 Average Difference: -0.239 +/- 1.153 ppm
DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 90 Average Difference: -0.113 +/- 0.602 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 116.695 2.003
RESID 2 (S): HA 4.691 4.691 4.269 0.422
RESID 2 (S): C 175.496 175.496 175.159 0.337
RESID 2 (S): CA 57.481 57.481 58.418 -0.937
RESID 2 (S): CB 65.371 65.371 63.961 1.411
RESID 2 (S): H 9.211 9.211 8.207 1.004
RESID 3 (E): N 122.860 122.860 122.628 0.232
RESID 3 (E): HA 4.115 4.115 3.963 0.152
RESID 3 (E): C 179.171 179.171 178.398 0.773
RESID 3 (E): CA 60.757 60.757 59.105 1.652
RESID 3 (E): CB 29.039 29.039 29.668 -0.629
RESID 3 (E): H 9.205 9.205 8.801 0.404
RESID 4 (L): N 120.718 120.718 120.261 0.457
RESID 4 (L): HA 4.036 4.036 4.078 -0.042
RESID 4 (L): C 178.360 178.360 178.182 0.178
RESID 4 (L): CA 57.911 57.911 57.567 0.344
RESID 4 (L): CB 42.362 42.362 41.543 0.819
RESID 4 (L): H 8.854 8.854 8.140 0.714
RESID 5 (E): N 118.542 118.542 118.273 0.269
RESID 5 (E): HA 3.255 3.255 3.952 -0.697
RESID 5 (E): C 179.204 179.204 178.739 0.465
RESID 5 (E): CA 59.817 59.817 59.618 0.199
RESID 5 (E): CB 29.203 29.203 29.587 -0.384
RESID 5 (E): H 7.791 7.791 7.730 0.061
RESID 6 (T): N 115.783 115.783 113.850 1.933
RESID 6 (T): HA 4.017 4.017 4.252 -0.235
RESID 6 (T): C 176.807 176.807 176.129 0.678
RESID 6 (T): CA 66.668 66.668 63.884 2.784
RESID 6 (T): CB 68.763 68.763 68.692 0.071
RESID 6 (T): H 8.371 8.371 7.468 0.903
RESID 7 (A): N 125.707 125.707 124.881 0.826
RESID 7 (A): HA 4.272 4.272 4.015 0.257
RESID 7 (A): C 179.856 179.856 179.605 0.251
RESID 7 (A): CA 55.702 55.702 55.302 0.400
RESID 7 (A): CB 18.230 18.230 18.425 -0.195
RESID 7 (A): H 8.267 8.267 8.311 -0.044
RESID 8 (M): N 115.222 115.222 115.006 0.216
RESID 8 (M): HA 4.858 4.858 4.448 0.410
RESID 8 (M): C 179.635 179.635 178.146 1.489
RESID 8 (M): CA 56.669 56.669 56.713 -0.044
RESID 8 (M): CB 29.136 29.136 31.484 -2.348
RESID 8 (M): H 8.106 8.106 7.696 0.410
RESID 9 (E): N 120.456 120.456 119.594 0.862
RESID 9 (E): HA 4.115 4.115 4.094 0.021
RESID 9 (E): C 179.531 179.531 179.463 0.068
RESID 9 (E): CA 60.631 60.631 59.618 1.013
RESID 9 (E): CB 28.977 28.977 28.926 0.051
RESID 9 (E): H 8.658 8.658 7.765 0.893
RESID 10 (T): N 118.547 118.547 116.726 1.821
RESID 10 (T): HA 4.116 4.116 4.164 -0.048
RESID 10 (T): C 175.942 175.942 176.587 -0.645
RESID 10 (T): CA 67.521 67.521 65.902 1.619
RESID 10 (T): CB 67.933 67.933 68.812 -0.879
RESID 10 (T): H 8.417 8.417 7.843 0.574
RESID 11 (L): N 121.715 121.715 122.719 -1.004
RESID 11 (L): HA 4.067 4.067 4.266 -0.199
RESID 11 (L): C 181.784 181.784 179.077 2.707
RESID 11 (L): CA 60.443 60.443 58.413 2.030
RESID 11 (L): CB 41.993 41.993 42.356 -0.363
RESID 11 (L): H 8.324 8.324 7.448 0.876
RESID 12 (I): N 121.081 121.081 118.761 2.320
RESID 12 (I): HA 3.564 3.564 3.780 -0.216
RESID 12 (I): C 176.221 176.221 176.778 -0.557
RESID 12 (I): CA 66.178 66.178 64.266 1.912
RESID 12 (I): CB 38.395 38.395 37.787 0.608
RESID 12 (I): H 8.419 8.419 8.111 0.308
RESID 13 (N): N 120.254 120.254 118.741 1.513
RESID 13 (N): HA 4.370 4.370 4.621 -0.251
RESID 13 (N): C 179.124 179.124 176.856 2.268
RESID 13 (N): CA 56.615 56.615 55.959 0.656
RESID 13 (N): CB 38.155 38.155 38.095 0.060
RESID 13 (N): H 8.593 8.593 7.868 0.725
RESID 14 (V): N 121.599 121.599 117.695 3.904
RESID 14 (V): HA 3.856 3.856 3.824 0.032
RESID 14 (V): C 177.155 177.155 177.040 0.115
RESID 14 (V): CA 66.705 66.705 64.179 2.526
RESID 14 (V): CB 31.884 31.884 31.546 0.338
RESID 14 (V): H 8.838 8.838 7.517 1.321
RESID 15 (F): N 120.139 120.139 123.032 -2.893
RESID 15 (F): HA 3.599 3.599 3.770 -0.171
RESID 15 (F): C 177.601 177.601 176.586 1.015
RESID 15 (F): CA 62.399 62.399 62.333 0.066
RESID 15 (F): CB 39.632 39.632 39.057 0.575
RESID 15 (F): H 7.456 7.456 7.414 0.042
RESID 16 (H): N 118.175 118.175 117.006 1.169
RESID 16 (H): HA 5.143 5.143 4.225 0.918
RESID 16 (H): C 177.972 177.972 177.115 0.857
RESID 16 (H): CA 55.795 55.795 58.151 -2.356
RESID 16 (H): CB 30.327 30.327 28.600 1.727
RESID 16 (H): H 9.137 9.137 8.421 0.716
RESID 17 (A): N 121.734 121.734 122.621 -0.887
RESID 17 (A): HA 3.820 3.820 4.141 -0.321
RESID 17 (A): C 178.713 178.713 178.783 -0.070
RESID 17 (A): CA 54.617 54.617 54.317 0.300
RESID 17 (A): CB 17.700 17.700 18.359 -0.659
RESID 17 (A): H 8.133 8.133 7.213 0.920
RESID 18 (H): N 113.408 113.408 116.889 -3.481
RESID 18 (H): HA 4.320 4.320 4.426 -0.106
RESID 18 (H): CA 57.837 57.837 58.732 -0.895
RESID 18 (H): CB 32.648 32.648 30.470 2.178
RESID 18 (H): H 7.286 7.286 7.804 -0.518
RESID 19 (S): N 120.877 120.877 114.804 6.073
RESID 19 (S): HA 4.124 4.124 3.990 0.134
RESID 19 (S): C 176.676 176.676 175.699 0.977
RESID 19 (S): CA 60.979 60.979 61.711 -0.732
RESID 19 (S): CB 61.813 61.813 62.962 -1.149
RESID 19 (S): H 9.322 9.322 8.200 1.122
RESID 20 (G): N 107.206 107.206 106.645 0.561
RESID 20 (G): C 174.913 174.913 173.184 1.729
RESID 20 (G): CA 45.281 45.281 44.599 0.681
RESID 20 (G): H 8.233 8.233 7.486 0.747
RESID 21 (K): N 118.717 118.717 120.685 -1.968
RESID 21 (K): HA 4.041 4.041 4.375 -0.334
RESID 21 (K): C 176.623 176.623 175.366 1.257
RESID 21 (K): CA 58.185 58.185 55.752 2.433
RESID 21 (K): CB 33.157 33.157 33.946 -0.789
RESID 21 (K): H 7.333 7.333 7.402 -0.069
RESID 22 (E): N 116.257 116.257 122.165 -5.908
RESID 22 (E): HA 4.441 4.441 4.007 0.434
RESID 22 (E): C 175.554 175.554 175.420 0.134
RESID 22 (E): CA 55.488 55.488 57.148 -1.660
RESID 22 (E): CB 31.892 31.892 29.368 2.524
RESID 22 (E): H 7.603 7.603 8.773 -1.170
RESID 23 (G): N 108.614 108.614 111.032 -2.418
RESID 23 (G): C 173.976 173.976 173.364 0.612
RESID 23 (G): CA 46.024 46.024 44.399 1.625
RESID 23 (G): H 8.261 8.261 7.987 0.274
RESID 24 (D): N 124.252 124.252 120.853 3.399
RESID 24 (D): HA 4.559 4.559 4.699 -0.140
RESID 24 (D): C 177.376 177.376 176.806 0.570
RESID 24 (D): CA 53.824 53.824 52.825 0.999
RESID 24 (D): CB 42.692 42.692 41.870 0.822
RESID 24 (D): H 8.313 8.313 8.590 -0.277
RESID 25 (K): N 125.006 125.006 116.875 8.131
RESID 25 (K): HA 4.137 4.137 4.091 0.046
RESID 25 (K): C 175.980 175.980 175.465 0.515
RESID 25 (K): CA 57.436 57.436 56.225 1.211
RESID 25 (K): CB 32.345 32.345 33.541 -1.196
RESID 25 (K): H 8.327 8.327 8.441 -0.114
RESID 26 (Y): N 117.300 117.300 115.988 1.312
RESID 26 (Y): HA 5.086 5.086 4.652 0.434
RESID 26 (Y): C 175.592 175.592 174.540 1.052
RESID 26 (Y): CA 57.552 57.552 57.548 0.004
RESID 26 (Y): CB 38.052 38.052 40.506 -2.454
RESID 26 (Y): H 8.490 8.490 7.763 0.727
RESID 27 (K): N 117.820 117.820 120.411 -2.591
RESID 27 (K): HA 5.503 5.503 4.886 0.617
RESID 27 (K): C 174.259 174.259 174.267 -0.008
RESID 27 (K): CA 54.094 54.094 54.789 -0.695
RESID 27 (K): CB 37.626 37.626 35.767 1.859
RESID 27 (K): H 7.793 7.793 7.906 -0.113
RESID 28 (L): N 120.282 120.282 125.171 -4.889
RESID 28 (L): HA 4.748 4.748 4.551 0.197
RESID 28 (L): C 176.038 176.038 175.632 0.406
RESID 28 (L): CA 53.042 53.042 52.971 0.071
RESID 28 (L): CB 46.382 46.382 44.821 1.561
RESID 28 (L): H 8.692 8.692 8.209 0.483
RESID 29 (S): N 119.669 119.669 120.706 -1.037
RESID 29 (S): HA 5.121 5.121 5.088 0.033
RESID 29 (S): C 175.936 175.936 175.410 0.526
RESID 29 (S): CA 57.760 57.760 58.390 -0.630
RESID 29 (S): CB 64.689 64.689 64.513 0.176
RESID 29 (S): H 8.797 8.797 8.674 0.123
RESID 30 (K): N 124.194 124.194 120.912 3.282
RESID 30 (K): HA 3.861 3.861 4.339 -0.478
RESID 30 (K): C 178.523 178.523 177.631 0.892
RESID 30 (K): CA 61.591 61.591 58.081 3.510
RESID 30 (K): CB 32.004 32.004 32.456 -0.452
RESID 30 (K): H 8.842 8.842 8.220 0.622
RESID 31 (K): N 119.922 119.922 118.075 1.847
RESID 31 (K): HA 4.157 4.157 4.216 -0.059
RESID 31 (K): C 179.293 179.293 178.249 1.044
RESID 31 (K): CA 59.426 59.426 58.668 0.758
RESID 31 (K): CB 32.586 32.586 32.448 0.138
RESID 31 (K): H 8.786 8.786 8.309 0.477
RESID 32 (Q): N 119.859 119.859 118.431 1.428
RESID 32 (Q): HA 4.117 4.117 4.209 -0.092
RESID 32 (Q): C 179.272 179.272 177.677 1.595
RESID 32 (Q): CA 58.178 58.178 58.005 0.173
RESID 32 (Q): CB 28.820 28.820 28.987 -0.167
RESID 32 (Q): H 7.769 7.769 7.627 0.142
RESID 33 (L): N 122.146 122.146 119.561 2.585
RESID 33 (L): HA 4.045 4.045 3.951 0.094
RESID 33 (L): C 177.408 177.408 178.795 -1.387
RESID 33 (L): CA 57.335 57.335 58.013 -0.678
RESID 33 (L): CB 40.547 40.547 41.578 -1.031
RESID 33 (L): H 8.918 8.918 8.055 0.863
RESID 34 (K): N 120.726 120.726 118.335 2.391
RESID 34 (K): HA 3.626 3.626 3.950 -0.324
RESID 34 (K): C 177.675 177.675 178.612 -0.937
RESID 34 (K): CA 60.985 60.985 59.824 1.161
RESID 34 (K): CB 32.000 32.000 32.172 -0.172
RESID 34 (K): H 8.423 8.423 7.946 0.477
RESID 35 (E): N 116.999 116.999 118.864 -1.865
RESID 35 (E): HA 4.070 4.070 4.210 -0.140
RESID 35 (E): C 179.003 179.003 178.845 0.158
RESID 35 (E): CA 59.502 59.502 58.364 1.138
RESID 35 (E): CB 29.395 29.395 29.434 -0.039
RESID 35 (E): H 7.186 7.186 7.743 -0.557
RESID 36 (L): N 122.908 122.908 122.551 0.357
RESID 36 (L): HA 3.713 3.713 3.891 -0.178
RESID 36 (L): C 178.810 178.810 178.045 0.765
RESID 36 (L): CA 59.433 59.433 58.108 1.325
RESID 36 (L): CB 42.303 42.303 41.474 0.829
RESID 36 (L): H 8.141 8.141 8.530 -0.389
RESID 37 (L): N 119.746 119.746 118.166 1.580
RESID 37 (L): HA 3.689 3.689 3.757 -0.068
RESID 37 (L): C 178.128 178.128 178.759 -0.631
RESID 37 (L): CA 58.416 58.416 58.141 0.276
RESID 37 (L): CB 41.523 41.523 41.514 0.009
RESID 37 (L): H 8.772 8.772 7.461 1.311
RESID 38 (Q): N 113.312 113.312 117.566 -4.254
RESID 38 (Q): HA 3.767 3.767 4.011 -0.244
RESID 38 (Q): C 177.536 177.536 178.533 -0.997
RESID 38 (Q): CA 58.786 58.786 58.677 0.109
RESID 38 (Q): CB 29.014 29.014 28.681 0.333
RESID 38 (Q): H 8.082 8.082 8.073 0.009
RESID 39 (T): N 109.779 109.779 114.900 -5.121
RESID 39 (T): HA 4.312 4.312 3.972 0.340
RESID 39 (T): C 176.802 176.802 176.196 0.606
RESID 39 (T): CA 64.576 64.576 65.477 -0.901
RESID 39 (T): CB 69.847 69.847 68.993 0.854
RESID 39 (T): H 7.683 7.683 8.450 -0.767
RESID 40 (E): N 118.440 118.440 119.482 -1.042
RESID 40 (E): HA 4.716 4.716 4.244 0.472
RESID 40 (E): C 177.106 177.106 178.390 -1.284
RESID 40 (E): CA 56.922 56.922 58.442 -1.520
RESID 40 (E): CB 30.262 30.262 30.101 0.161
RESID 40 (E): H 8.971 8.971 8.138 0.833
RESID 41 (L): N 119.219 119.219 119.314 -0.095
RESID 41 (L): HA 5.128 5.128 4.313 0.815
RESID 41 (L): C 177.669 177.669 177.360 0.309
RESID 41 (L): CA 53.300 53.300 56.460 -3.160
RESID 41 (L): CB 42.208 42.208 42.837 -0.629
RESID 41 (L): H 7.733 7.733 8.468 -0.735
RESID 42 (S): N 112.897 112.897 112.563 0.334
RESID 42 (S): HA 3.880 3.880 4.279 -0.399
RESID 42 (S): C 176.429 176.429 174.337 2.092
RESID 42 (S): CA 61.867 61.867 58.977 2.889
RESID 42 (S): CB 62.864 62.864 62.304 0.559
RESID 42 (S): H 6.915 6.915 8.300 -1.385
RESID 43 (G): N 114.357 114.357 106.395 7.962
RESID 43 (G): C 178.051 178.051 175.168 2.883
RESID 43 (G): CA 46.844 46.844 45.394 1.450
RESID 43 (G): H 9.244 9.244 7.974 1.270
RESID 44 (F): N 124.297 124.297 122.008 2.289
RESID 44 (F): HA 4.593 4.593 4.282 0.311
RESID 44 (F): C 178.168 178.168 177.204 0.964
RESID 44 (F): CA 57.510 57.510 60.230 -2.720
RESID 44 (F): CB 36.143 36.143 38.281 -2.138
RESID 44 (F): H 8.273 8.273 8.116 0.157
RESID 45 (L): N 116.097 116.097 113.459 2.638
RESID 45 (L): HA 4.176 4.176 4.296 -0.120
RESID 45 (L): C 179.069 179.069 176.598 2.471
RESID 45 (L): CA 57.580 57.580 56.731 0.849
RESID 45 (L): CB 41.377 41.377 41.040 0.337
RESID 45 (L): H 8.559 8.559 7.945 0.614
RESID 46 (D): N 119.849 119.849 120.461 -0.612
RESID 46 (D): HA 4.713 4.713 4.552 0.161
RESID 46 (D): C 176.152 176.152 176.132 0.020
RESID 46 (D): CA 55.845 55.845 55.333 0.512
RESID 46 (D): CB 41.640 41.640 40.797 0.843
RESID 46 (D): H 7.707 7.707 7.689 0.018
RESID 47 (A): N 124.027 124.027 122.015 2.012
RESID 47 (A): HA 4.608 4.608 4.529 0.079
RESID 47 (A): C 176.271 176.271 175.876 0.395
RESID 47 (A): CA 50.721 50.721 52.334 -1.613
RESID 47 (A): CB 18.985 18.985 20.157 -1.173
RESID 47 (A): H 7.710 7.710 7.326 0.384
RESID 48 (Q): N 117.138 117.138 121.435 -4.297
RESID 48 (Q): HA 4.115 4.115 4.300 -0.185
RESID 48 (Q): C 175.907 175.907 176.052 -0.145
RESID 48 (Q): CA 57.074 57.074 55.443 1.631
RESID 48 (Q): CB 30.504 30.504 29.158 1.346
RESID 48 (Q): H 7.562 7.562 8.551 -0.989
RESID 49 (K): N 121.265 121.265 125.039 -3.774
RESID 49 (K): HA 4.149 4.149 4.250 -0.101
RESID 49 (K): C 176.157 176.157 176.982 -0.825
RESID 49 (K): CA 56.337 56.337 57.186 -0.849
RESID 49 (K): CB 31.231 31.231 32.913 -1.682
RESID 49 (K): H 7.974 7.974 8.744 -0.770
RESID 50 (D): N 119.019 119.019 118.959 0.060
RESID 50 (D): HA 4.682 4.682 4.541 0.141
RESID 50 (D): C 175.466 175.466 176.420 -0.954
RESID 50 (D): CA 51.810 51.810 54.729 -2.919
RESID 50 (D): CB 39.955 39.955 41.139 -1.185
RESID 50 (D): H 7.523 7.523 8.011 -0.488
RESID 51 (V): N 121.906 121.906 119.024 2.882
RESID 51 (V): HA 3.861 3.861 4.207 -0.346
RESID 51 (V): C 178.158 178.158 176.359 1.799
RESID 51 (V): CA 64.804 64.804 63.976 0.828
RESID 51 (V): CB 31.831 31.831 33.582 -1.751
RESID 51 (V): H 7.618 7.618 8.073 -0.455
RESID 52 (D): N 119.692 119.692 121.830 -2.138
RESID 52 (D): HA 4.359 4.359 4.416 -0.057
RESID 52 (D): C 178.427 178.427 178.017 0.410
RESID 52 (D): CA 57.359 57.359 57.223 0.136
RESID 52 (D): CB 40.921 40.921 39.852 1.069
RESID 52 (D): H 8.081 8.081 8.498 -0.417
RESID 53 (A): N 122.046 122.046 121.376 0.670
RESID 53 (A): HA 4.020 4.020 4.176 -0.156
RESID 53 (A): C 180.602 180.602 179.304 1.298
RESID 53 (A): CA 54.730 54.730 54.351 0.379
RESID 53 (A): CB 18.867 18.867 18.135 0.732
RESID 53 (A): H 7.538 7.538 8.055 -0.517
RESID 54 (V): N 117.817 117.817 116.985 0.832
RESID 54 (V): HA 3.350 3.350 3.678 -0.328
RESID 54 (V): C 177.718 177.718 177.538 0.180
RESID 54 (V): CA 66.667 66.667 65.903 0.764
RESID 54 (V): CB 31.715 31.715 31.387 0.328
RESID 54 (V): H 7.286 7.286 7.738 -0.452
RESID 55 (D): N 119.601 119.601 119.135 0.466
RESID 55 (D): HA 4.287 4.287 4.517 -0.230
RESID 55 (D): C 178.508 178.508 177.771 0.737
RESID 55 (D): CA 57.618 57.618 55.845 1.773
RESID 55 (D): CB 41.227 41.227 40.535 0.692
RESID 55 (D): H 8.456 8.456 7.785 0.671
RESID 56 (K): N 117.890 117.890 121.205 -3.315
RESID 56 (K): HA 3.935 3.935 4.014 -0.079
RESID 56 (K): C 179.509 179.509 178.679 0.830
RESID 56 (K): CA 59.889 59.889 59.312 0.577
RESID 56 (K): CB 32.520 32.520 32.076 0.444
RESID 56 (K): H 7.921 7.921 7.351 0.570
RESID 57 (V): N 119.196 119.196 118.431 0.765
RESID 57 (V): HA 3.722 3.722 3.682 0.040
RESID 57 (V): C 177.928 177.928 177.394 0.534
RESID 57 (V): CA 66.218 66.218 65.687 0.531
RESID 57 (V): CB 32.331 32.331 31.533 0.798
RESID 57 (V): H 7.292 7.292 7.406 -0.114
RESID 58 (M): N 115.902 115.902 117.571 -1.669
RESID 58 (M): HA 4.128 4.128 4.067 0.061
RESID 58 (M): C 178.952 178.952 178.300 0.652
RESID 58 (M): CA 57.582 57.582 59.034 -1.452
RESID 58 (M): CB 31.511 31.511 32.297 -0.786
RESID 58 (M): H 8.313 8.313 7.418 0.895
RESID 59 (K): N 118.845 118.845 120.110 -1.265
RESID 59 (K): HA 4.072 4.072 3.907 0.165
RESID 59 (K): C 179.149 179.149 178.517 0.632
RESID 59 (K): CA 59.160 59.160 59.777 -0.617
RESID 59 (K): CB 32.545 32.545 32.319 0.226
RESID 59 (K): H 8.563 8.563 8.414 0.149
RESID 60 (E): N 119.868 119.868 118.380 1.488
RESID 60 (E): HA 4.032 4.032 4.074 -0.042
RESID 60 (E): C 179.083 179.083 178.344 0.739
RESID 60 (E): CA 59.766 59.766 59.089 0.677
RESID 60 (E): CB 28.757 28.757 29.317 -0.559
RESID 60 (E): H 7.467 7.467 7.657 -0.190
RESID 61 (L): N 116.866 116.866 117.758 -0.892
RESID 61 (L): HA 3.967 3.967 4.148 -0.181
RESID 61 (L): C 177.870 177.870 179.040 -1.170
RESID 61 (L): CA 57.251 57.251 57.544 -0.293
RESID 61 (L): CB 40.770 40.770 42.095 -1.325
RESID 61 (L): H 7.597 7.597 7.469 0.128
RESID 62 (D): N 115.773 115.773 120.184 -4.411
RESID 62 (D): HA 4.487 4.487 4.376 0.111
RESID 62 (D): C 178.871 178.871 177.733 1.138
RESID 62 (D): CA 56.121 56.121 56.944 -0.823
RESID 62 (D): CB 41.826 41.826 40.995 0.831
RESID 62 (D): H 7.509 7.509 7.631 -0.122
RESID 63 (E): N 119.120 119.120 117.377 1.743
RESID 63 (E): HA 4.131 4.131 4.139 -0.008
RESID 63 (E): C 176.937 176.937 176.707 0.230
RESID 63 (E): CA 58.053 58.053 57.818 0.235
RESID 63 (E): CB 30.119 30.119 29.912 0.207
RESID 63 (E): H 8.068 8.068 8.064 0.004
RESID 64 (N): N 117.779 117.779 116.027 1.752
RESID 64 (N): HA 5.122 5.122 4.801 0.321
RESID 64 (N): C 176.299 176.299 175.483 0.816
RESID 64 (N): CA 52.221 52.221 53.175 -0.954
RESID 64 (N): CB 38.943 38.943 40.520 -1.577
RESID 64 (N): H 7.719 7.719 7.978 -0.259
RESID 65 (G): N 106.860 106.860 108.329 -1.469
RESID 65 (G): C 174.113 174.113 172.531 1.582
RESID 65 (G): CA 47.965 47.965 45.767 2.198
RESID 65 (G): H 7.705 7.705 8.593 -0.888
RESID 66 (D): N 115.761 115.761 116.839 -1.078
RESID 66 (D): HA 4.837 4.837 4.711 0.126
RESID 66 (D): C 177.865 177.865 174.711 3.154
RESID 66 (D): CA 54.199 54.199 53.012 1.187
RESID 66 (D): CB 40.784 40.784 42.296 -1.512
RESID 66 (D): H 8.266 8.266 7.661 0.605
RESID 67 (G): N 109.034 109.034 108.228 0.806
RESID 67 (G): C 172.364 172.364 172.671 -0.307
RESID 67 (G): CA 45.136 45.136 45.360 -0.224
RESID 67 (G): H 8.237 8.237 7.921 0.316
RESID 68 (E): N 117.964 117.964 118.739 -0.775
RESID 68 (E): HA 5.169 5.169 5.381 -0.212
RESID 68 (E): C 176.201 176.201 175.806 0.395
RESID 68 (E): CA 55.328 55.328 54.619 0.709
RESID 68 (E): CB 33.900 33.900 33.955 -0.055
RESID 68 (E): H 8.415 8.415 8.241 0.174
RESID 69 (V): N 116.232 116.232 115.852 0.380
RESID 69 (V): HA 4.901 4.901 4.797 0.104
RESID 69 (V): C 174.378 174.378 174.869 -0.491
RESID 69 (V): CA 59.551 59.551 59.828 -0.277
RESID 69 (V): CB 35.098 35.098 35.561 -0.463
RESID 69 (V): H 9.134 9.134 8.818 0.316
RESID 70 (D): N 121.337 121.337 121.752 -0.415
RESID 70 (D): HA 5.531 5.531 5.075 0.456
RESID 70 (D): C 176.081 176.081 177.031 -0.950
RESID 70 (D): CA 51.315 51.315 52.535 -1.220
RESID 70 (D): CB 42.873 42.873 43.124 -0.251
RESID 70 (D): H 8.233 8.233 8.101 0.132
RESID 71 (F): N 119.131 119.131 121.250 -2.119
RESID 71 (F): HA 3.449 3.449 3.661 -0.212
RESID 71 (F): C 176.693 176.693 176.902 -0.209
RESID 71 (F): CA 61.576 61.576 61.980 -0.404
RESID 71 (F): CB 40.468 40.468 39.055 1.413
RESID 71 (F): H 9.370 9.370 8.710 0.660
RESID 72 (Q): N 116.462 116.462 117.800 -1.338
RESID 72 (Q): HA 3.438 3.438 3.859 -0.421
RESID 72 (Q): C 177.396 177.396 178.034 -0.638
RESID 72 (Q): CA 60.767 60.767 59.265 1.502
RESID 72 (Q): CB 28.783 28.783 27.929 0.854
RESID 72 (Q): H 8.096 8.096 8.732 -0.636
RESID 73 (E): N 119.541 119.541 118.636 0.905
RESID 73 (E): HA 3.987 3.987 4.120 -0.133
RESID 73 (E): C 178.861 178.861 178.422 0.439
RESID 73 (E): CA 59.279 59.279 58.508 0.771
RESID 73 (E): CB 30.306 30.306 29.370 0.936
RESID 73 (E): H 8.139 8.139 8.490 -0.351
RESID 74 (Y): N 122.065 122.065 121.812 0.253
RESID 74 (Y): HA 4.322 4.322 4.220 0.102
RESID 74 (Y): C 175.562 175.562 176.997 -1.435
RESID 74 (Y): CA 60.327 60.327 61.426 -1.099
RESID 74 (Y): CB 36.867 36.867 38.781 -1.914
RESID 74 (Y): H 8.157 8.157 7.931 0.226
RESID 75 (V): N 119.872 119.872 116.810 3.062
RESID 75 (V): HA 2.670 2.670 3.161 -0.491
RESID 75 (V): C 177.425 177.425 177.143 0.282
RESID 75 (V): CA 67.001 67.001 65.655 1.346
RESID 75 (V): CB 30.701 30.701 30.865 -0.164
RESID 75 (V): H 7.915 7.915 7.647 0.268
RESID 76 (V): N 119.169 119.169 120.442 -1.273
RESID 76 (V): HA 3.350 3.350 3.432 -0.082
RESID 76 (V): C 178.933 178.933 177.982 0.951
RESID 76 (V): CA 66.800 66.800 66.143 0.657
RESID 76 (V): CB 31.600 31.600 31.521 0.079
RESID 76 (V): H 7.545 7.545 7.068 0.477
RESID 77 (L): N 121.356 121.356 119.662 1.694
RESID 77 (L): HA 4.179 4.179 3.894 0.285
RESID 77 (L): C 179.226 179.226 178.652 0.574
RESID 77 (L): CA 58.273 58.273 58.066 0.207
RESID 77 (L): CB 41.992 41.992 41.203 0.789
RESID 77 (L): H 7.789 7.789 7.254 0.535
RESID 78 (V): N 119.358 119.358 117.870 1.488
RESID 78 (V): HA 3.453 3.453 3.388 0.065
RESID 78 (V): C 180.653 180.653 177.451 3.202
RESID 78 (V): CA 67.253 67.253 66.382 0.871
RESID 78 (V): CB 31.392 31.392 31.265 0.127
RESID 78 (V): H 8.350 8.350 7.340 1.010
RESID 79 (A): N 125.018 125.018 118.954 6.064
RESID 79 (A): HA 4.038 4.038 4.109 -0.071
RESID 79 (A): C 178.321 178.321 178.283 0.038
RESID 79 (A): CA 56.081 56.081 53.442 2.639
RESID 79 (A): CB 18.289 18.289 18.465 -0.176
RESID 79 (A): H 9.009 9.009 7.510 1.499
RESID 80 (A): N 121.933 121.933 123.594 -1.661
RESID 80 (A): HA 4.003 4.003 3.974 0.029
RESID 80 (A): C 181.548 181.548 179.183 2.365
RESID 80 (A): CA 55.419 55.419 54.999 0.420
RESID 80 (A): CB 17.669 17.669 17.988 -0.319
RESID 80 (A): H 8.311 8.311 7.250 1.061
RESID 81 (L): N 117.563 117.563 115.074 2.489
RESID 81 (L): HA 4.033 4.033 3.943 0.090
RESID 81 (L): C 178.536 178.536 178.476 0.060
RESID 81 (L): CA 57.663 57.663 57.249 0.414
RESID 81 (L): CB 41.953 41.953 40.985 0.968
RESID 81 (L): H 8.056 8.056 7.495 0.561
RESID 82 (T): N 117.473 117.473 116.184 1.289
RESID 82 (T): HA 3.669 3.669 3.162 0.507
RESID 82 (T): C 176.658 176.658 175.607 1.051
RESID 82 (T): CA 68.836 68.836 65.842 2.994
RESID 82 (T): CB 67.515 67.515 68.379 -0.864
RESID 82 (T): H 8.299 8.299 7.221 1.078
RESID 83 (V): N 121.111 121.111 119.075 2.036
RESID 83 (V): HA 3.126 3.126 3.636 -0.510
RESID 83 (V): C 176.323 176.323 177.955 -1.632
RESID 83 (V): CA 65.247 65.247 65.747 -0.500
RESID 83 (V): CB 31.022 31.022 31.304 -0.282
RESID 83 (V): H 7.953 7.953 7.587 0.366
RESID 84 (A): N 117.068 117.068 123.125 -6.057
RESID 84 (A): HA 4.573 4.573 3.874 0.699
RESID 84 (A): C 177.919 177.919 178.200 -0.281
RESID 84 (A): CA 54.020 54.020 54.769 -0.749
RESID 84 (A): CB 20.943 20.943 18.415 2.528
RESID 84 (A): H 7.105 7.105 7.513 -0.408
RESID 85 (C): N 112.195 112.195 113.137 -0.942
RESID 85 (C): HA 4.540 4.540 4.441 0.099
RESID 85 (C): C 173.282 173.282 173.596 -0.314
RESID 85 (C): CA 60.342 60.342 58.965 1.377
RESID 85 (C): CB 32.440 32.440 27.206 5.234
RESID 85 (C): H 7.371 7.371 7.397 -0.026
RESID 86 (N): N 118.815 118.815 119.918 -1.103
RESID 86 (N): HA 4.497 4.497 4.780 -0.283
RESID 86 (N): CA 54.737 54.737 53.261 1.476
RESID 86 (N): CB 42.130 42.130 38.694 3.436
RESID 86 (N): H 8.347 8.347 7.469 0.878
RESID 87 (N): HA 4.325 4.325 4.929 -0.604
RESID 87 (N): C 176.216 176.216 174.630 1.586
RESID 87 (N): CA 56.570 56.570 52.171 4.399
RESID 87 (N): CB 38.479 38.479 38.210 0.269
RESID 88 (F): N 120.522 120.522 120.540 -0.018
RESID 88 (F): HA 4.097 4.097 4.409 -0.312
RESID 88 (F): C 176.803 176.803 176.109 0.694
RESID 88 (F): CA 61.023 61.023 60.683 0.340
RESID 88 (F): CB 39.682 39.682 39.830 -0.148
RESID 88 (F): H 8.642 8.642 7.882 0.760
RESID 89 (F): N 112.727 112.727 115.273 -2.546
RESID 89 (F): HA 3.803 3.803 4.603 -0.800
RESID 89 (F): C 173.691 173.691 175.350 -1.659
RESID 89 (F): CA 59.208 59.208 57.349 1.859
RESID 89 (F): CB 39.029 39.029 40.026 -0.997
RESID 89 (F): H 7.408 7.408 8.375 -0.967
RESID 90 (W): N 118.731 118.731 123.301 -4.570
RESID 90 (W): HA 4.590 4.590 4.608 -0.018
RESID 90 (W): C 175.269 175.269 175.949 -0.680
RESID 90 (W): CA 56.840 56.840 57.697 -0.857
RESID 90 (W): CB 31.400 31.400 28.066 3.334
RESID 90 (W): H 7.359 7.359 8.349 -0.990
RESID 91 (E): N 121.302 121.302 119.720 1.582
RESID 91 (E): HA 4.342 4.342 4.369 -0.027
RESID 91 (E): C 176.081 176.081 174.529 1.552
RESID 91 (E): CA 56.857 56.857 54.982 1.875
RESID 91 (E): CB 30.548 30.548 32.497 -1.949
RESID 91 (E): H 7.766 7.766 7.870 -0.104
RESID 92 (N): N 120.522 120.522 121.788 -1.266
RESID 92 (N): HA 4.767 4.767 4.476 0.291
RESID 92 (N): C 174.283 174.283 174.732 -0.449
RESID 92 (N): CA 53.407 53.407 53.970 -0.563
RESID 92 (N): CB 39.276 39.276 38.334 0.942
RESID 92 (N): H 8.462 8.462 8.606 -0.144
N HA C CA CB H
RESID 3 (E): 0.232 0.152 0.773 1.652 -0.629 0.404
RESID 4 (L): 0.457 -0.042 0.178 0.344 0.819 0.714
RESID 5 (E): 0.269 -0.697 0.465 0.199 -0.384 0.061
RESID 6 (T): 1.933 -0.235 0.678 2.784 0.071 0.903
RESID 7 (A): 0.826 0.257 0.251 0.400 -0.195 -0.044
RESID 8 (M): 0.216 0.410 1.489 -0.044 -2.348 0.410
RESID 9 (E): 0.862 0.021 0.068 1.013 0.051 0.893
RESID 10 (T): 1.821 -0.048 -0.645 1.619 -0.879 0.574
RESID 11 (L): -1.004 -0.199 2.707 2.030 -0.363 0.876
RESID 12 (I): 2.320 -0.216 -0.557 1.912 0.608 0.308
RESID 13 (N): 1.513 -0.251 2.268 0.656 0.060 0.725
RESID 14 (V): 3.904 0.032 0.115 2.526 0.338 1.321
RESID 15 (F): -2.893 -0.171 1.015 0.066 0.575 0.042
RESID 16 (H): 1.169 0.918 0.857 -2.356 1.727 0.716
RESID 17 (A): -0.887 -0.321 -0.070 0.300 -0.659 0.920
RESID 18 (H): -3.481 -0.106 ----- -0.895 2.178 -0.518
RESID 19 (S): 6.073 0.134 0.977 -0.732 -1.149 1.122
RESID 20 (G): 0.561 ----- 1.729 0.681 ----- 0.747
RESID 21 (K): -1.968 -0.334 1.257 2.433 -0.789 -0.069
RESID 22 (E): -5.908 0.434 0.134 -1.660 2.524 -1.170
RESID 23 (G): -2.418 ----- 0.612 1.625 ----- 0.274
RESID 24 (D): 3.399 -0.140 0.570 0.999 0.822 -0.277
RESID 25 (K): 8.131 0.046 0.515 1.211 -1.196 -0.114
RESID 26 (Y): 1.312 0.434 1.052 0.004 -2.454 0.727
RESID 27 (K): -2.591 0.617 -0.008 -0.695 1.859 -0.113
RESID 28 (L): -4.889 0.197 0.406 0.071 1.561 0.483
RESID 29 (S): -1.037 0.033 0.526 -0.630 0.176 0.123
RESID 30 (K): 3.282 -0.478 0.892 3.510 -0.452 0.622
RESID 31 (K): 1.847 -0.059 1.044 0.758 0.138 0.477
RESID 32 (Q): 1.428 -0.092 1.595 0.173 -0.167 0.142
RESID 33 (L): 2.585 0.094 -1.387 -0.678 -1.031 0.863
RESID 34 (K): 2.391 -0.324 -0.937 1.161 -0.172 0.477
RESID 35 (E): -1.865 -0.140 0.158 1.138 -0.039 -0.557
RESID 36 (L): 0.357 -0.178 0.765 1.325 0.829 -0.389
RESID 37 (L): 1.580 -0.068 -0.631 0.276 0.009 1.311
RESID 38 (Q): -4.254 -0.244 -0.997 0.109 0.333 0.009
RESID 39 (T): -5.121 0.340 0.606 -0.901 0.854 -0.767
RESID 40 (E): -1.042 0.472 -1.284 -1.520 0.161 0.833
RESID 41 (L): -0.095 0.815 0.309 -3.160 -0.629 -0.735
RESID 42 (S): 0.334 -0.399 2.092 2.889 0.559 -1.385
RESID 43 (G): 7.962 ----- 2.883 1.450 ----- 1.270
RESID 44 (F): 2.289 0.311 0.964 -2.720 -2.138 0.157
RESID 45 (L): 2.638 -0.120 2.471 0.849 0.337 0.614
RESID 46 (D): -0.612 0.161 0.020 0.512 0.843 0.018
RESID 47 (A): 2.012 0.079 0.395 -1.613 -1.173 0.384
RESID 48 (Q): -4.297 -0.185 -0.145 1.631 1.346 -0.989
RESID 49 (K): -3.774 -0.101 -0.825 -0.849 -1.682 -0.770
RESID 50 (D): 0.060 0.141 -0.954 -2.919 -1.185 -0.488
RESID 51 (V): 2.882 -0.346 1.799 0.828 -1.751 -0.455
RESID 52 (D): -2.138 -0.057 0.410 0.136 1.069 -0.417
RESID 53 (A): 0.670 -0.156 1.298 0.379 0.732 -0.517
RESID 54 (V): 0.832 -0.328 0.180 0.764 0.328 -0.452
RESID 55 (D): 0.466 -0.230 0.737 1.773 0.692 0.671
RESID 56 (K): -3.315 -0.079 0.830 0.577 0.444 0.570
RESID 57 (V): 0.765 0.040 0.534 0.531 0.798 -0.114
RESID 58 (M): -1.669 0.061 0.652 -1.452 -0.786 0.895
RESID 59 (K): -1.265 0.165 0.632 -0.617 0.226 0.149
RESID 60 (E): 1.488 -0.042 0.739 0.677 -0.559 -0.190
RESID 61 (L): -0.892 -0.181 -1.170 -0.293 -1.325 0.128
RESID 62 (D): -4.411 0.111 1.138 -0.823 0.831 -0.122
RESID 63 (E): 1.743 -0.008 0.230 0.235 0.207 0.004
RESID 64 (N): 1.752 0.321 0.816 -0.954 -1.577 -0.259
RESID 65 (G): -1.469 ----- 1.582 2.198 ----- -0.888
RESID 66 (D): -1.078 0.126 3.154 1.187 -1.512 0.605
RESID 67 (G): 0.806 ----- -0.307 -0.224 ----- 0.316
RESID 68 (E): -0.775 -0.212 0.395 0.709 -0.055 0.174
RESID 69 (V): 0.380 0.104 -0.491 -0.277 -0.463 0.316
RESID 70 (D): -0.415 0.456 -0.950 -1.220 -0.251 0.132
RESID 71 (F): -2.119 -0.212 -0.209 -0.404 1.413 0.660
RESID 72 (Q): -1.338 -0.421 -0.638 1.502 0.854 -0.636
RESID 73 (E): 0.905 -0.133 0.439 0.771 0.936 -0.351
RESID 74 (Y): 0.253 0.102 -1.435 -1.099 -1.914 0.226
RESID 75 (V): 3.062 -0.491 0.282 1.346 -0.164 0.268
RESID 76 (V): -1.273 -0.082 0.951 0.657 0.079 0.477
RESID 77 (L): 1.694 0.285 0.574 0.207 0.789 0.535
RESID 78 (V): 1.488 0.065 3.202 0.871 0.127 1.010
RESID 79 (A): 6.064 -0.071 0.038 2.639 -0.176 1.499
RESID 80 (A): -1.661 0.029 2.365 0.420 -0.319 1.061
RESID 81 (L): 2.489 0.090 0.060 0.414 0.968 0.561
RESID 82 (T): 1.289 0.507 1.051 2.994 -0.864 1.078
RESID 83 (V): 2.036 -0.510 -1.632 -0.500 -0.282 0.366
RESID 84 (A): -6.057 0.699 -0.281 -0.749 2.528 -0.408
RESID 85 (C): -0.942 0.099 -0.314 1.377 5.234 -0.026
RESID 86 (N): -1.103 -0.283 ----- 1.476 3.436 0.878
RESID 87 (N): ----- -0.604 1.586 4.399 0.269 -----
RESID 88 (F): -0.018 -0.312 0.694 0.340 -0.148 0.760
RESID 89 (F): -2.546 -0.800 -1.659 1.859 -0.997 -0.967
RESID 90 (W): -4.570 -0.018 -0.680 -0.857 3.334 -0.990
RESID 91 (E): 1.582 -0.027 1.552 1.875 -1.949 -0.104
RESID 92 (N): -1.266 0.291 -0.449 -0.563 0.942 -0.144
DATA CS_STAT_INFO N RMS: 2.696 ppm Count: 90 Average Difference: -0.111 +/- 2.709 ppm
DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 96 Average Difference: -0.005 +/- 0.308 ppm
DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 89 Average Difference: -0.477 +/- 1.051 ppm
DATA CS_STAT_INFO CA RMS: 1.447 ppm Count: 91 Average Difference: -0.430 +/- 1.389 ppm
DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 86 Average Difference: -0.135 +/- 1.296 ppm
DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 90 Average Difference: -0.205 +/- 0.632 ppm
############################################################################
For conformer 19:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 117.811 0.887
RESID 2 (S): HA 4.691 4.691 4.487 0.204
RESID 2 (S): C 175.496 175.496 175.490 0.006
RESID 2 (S): CA 57.481 57.481 57.642 -0.161
RESID 2 (S): CB 65.371 65.371 64.502 0.869
RESID 2 (S): H 9.211 9.211 8.567 0.644
RESID 3 (E): N 122.860 122.860 122.849 0.011
RESID 3 (E): HA 4.115 4.115 4.132 -0.017
RESID 3 (E): C 179.171 179.171 178.511 0.660
RESID 3 (E): CA 60.757 60.757 58.928 1.829
RESID 3 (E): CB 29.039 29.039 29.477 -0.438
RESID 3 (E): H 9.205 9.205 8.971 0.234
RESID 4 (L): N 120.718 120.718 119.340 1.378
RESID 4 (L): HA 4.036 4.036 4.027 0.009
RESID 4 (L): C 178.360 178.360 178.277 0.083
RESID 4 (L): CA 57.911 57.911 57.495 0.416
RESID 4 (L): CB 42.362 42.362 41.772 0.590
RESID 4 (L): H 8.854 8.854 8.091 0.763
RESID 5 (E): N 118.542 118.542 118.437 0.105
RESID 5 (E): HA 3.255 3.255 3.976 -0.721
RESID 5 (E): C 179.204 179.204 178.789 0.415
RESID 5 (E): CA 59.817 59.817 59.781 0.036
RESID 5 (E): CB 29.203 29.203 29.359 -0.156
RESID 5 (E): H 7.791 7.791 7.720 0.071
RESID 6 (T): N 115.783 115.783 114.040 1.743
RESID 6 (T): HA 4.017 4.017 4.278 -0.261
RESID 6 (T): C 176.807 176.807 175.989 0.818
RESID 6 (T): CA 66.668 66.668 63.304 3.364
RESID 6 (T): CB 68.763 68.763 68.569 0.194
RESID 6 (T): H 8.371 8.371 7.599 0.772
RESID 7 (A): N 125.707 125.707 124.818 0.889
RESID 7 (A): HA 4.272 4.272 4.028 0.244
RESID 7 (A): C 179.856 179.856 179.608 0.248
RESID 7 (A): CA 55.702 55.702 55.355 0.347
RESID 7 (A): CB 18.230 18.230 18.461 -0.231
RESID 7 (A): H 8.267 8.267 8.410 -0.143
RESID 8 (M): N 115.222 115.222 115.360 -0.138
RESID 8 (M): HA 4.858 4.858 4.410 0.448
RESID 8 (M): C 179.635 179.635 178.523 1.112
RESID 8 (M): CA 56.669 56.669 56.693 -0.024
RESID 8 (M): CB 29.136 29.136 31.440 -2.304
RESID 8 (M): H 8.106 8.106 7.636 0.470
RESID 9 (E): N 120.456 120.456 119.647 0.809
RESID 9 (E): HA 4.115 4.115 4.128 -0.013
RESID 9 (E): C 179.531 179.531 179.411 0.120
RESID 9 (E): CA 60.631 60.631 59.244 1.387
RESID 9 (E): CB 28.977 28.977 29.037 -0.060
RESID 9 (E): H 8.658 8.658 8.018 0.640
RESID 10 (T): N 118.547 118.547 116.342 2.205
RESID 10 (T): HA 4.116 4.116 4.128 -0.012
RESID 10 (T): C 175.942 175.942 176.253 -0.311
RESID 10 (T): CA 67.521 67.521 66.270 1.251
RESID 10 (T): CB 67.933 67.933 68.949 -1.016
RESID 10 (T): H 8.417 8.417 7.959 0.458
RESID 11 (L): N 121.715 121.715 122.564 -0.849
RESID 11 (L): HA 4.067 4.067 4.248 -0.181
RESID 11 (L): C 181.784 181.784 179.058 2.726
RESID 11 (L): CA 60.443 60.443 58.243 2.200
RESID 11 (L): CB 41.993 41.993 42.195 -0.202
RESID 11 (L): H 8.324 8.324 7.375 0.949
RESID 12 (I): N 121.081 121.081 119.147 1.934
RESID 12 (I): HA 3.564 3.564 3.895 -0.331
RESID 12 (I): C 176.221 176.221 176.936 -0.715
RESID 12 (I): CA 66.178 66.178 64.419 1.759
RESID 12 (I): CB 38.395 38.395 37.922 0.473
RESID 12 (I): H 8.419 8.419 7.944 0.475
RESID 13 (N): N 120.254 120.254 118.504 1.750
RESID 13 (N): HA 4.370 4.370 4.558 -0.188
RESID 13 (N): C 179.124 179.124 177.209 1.915
RESID 13 (N): CA 56.615 56.615 56.140 0.475
RESID 13 (N): CB 38.155 38.155 38.347 -0.192
RESID 13 (N): H 8.593 8.593 7.951 0.642
RESID 14 (V): N 121.599 121.599 117.889 3.710
RESID 14 (V): HA 3.856 3.856 3.674 0.182
RESID 14 (V): C 177.155 177.155 176.969 0.186
RESID 14 (V): CA 66.705 66.705 64.686 2.019
RESID 14 (V): CB 31.884 31.884 31.508 0.376
RESID 14 (V): H 8.838 8.838 7.417 1.421
RESID 15 (F): N 120.139 120.139 122.783 -2.644
RESID 15 (F): HA 3.599 3.599 3.923 -0.324
RESID 15 (F): C 177.601 177.601 176.929 0.672
RESID 15 (F): CA 62.399 62.399 62.288 0.111
RESID 15 (F): CB 39.632 39.632 39.104 0.528
RESID 15 (F): H 7.456 7.456 7.556 -0.100
RESID 16 (H): N 118.175 118.175 117.994 0.181
RESID 16 (H): HA 5.143 5.143 4.495 0.648
RESID 16 (H): C 177.972 177.972 177.294 0.678
RESID 16 (H): CA 55.795 55.795 57.744 -1.949
RESID 16 (H): CB 30.327 30.327 28.510 1.817
RESID 16 (H): H 9.137 9.137 8.536 0.601
RESID 17 (A): N 121.734 121.734 121.409 0.325
RESID 17 (A): HA 3.820 3.820 4.079 -0.259
RESID 17 (A): C 178.713 178.713 178.319 0.394
RESID 17 (A): CA 54.617 54.617 54.129 0.488
RESID 17 (A): CB 17.700 17.700 18.115 -0.415
RESID 17 (A): H 8.133 8.133 6.930 1.203
RESID 18 (H): N 113.408 113.408 115.614 -2.206
RESID 18 (H): HA 4.320 4.320 4.554 -0.234
RESID 18 (H): CA 57.837 57.837 57.632 0.206
RESID 18 (H): CB 32.648 32.648 30.536 2.112
RESID 18 (H): H 7.286 7.286 7.433 -0.147
RESID 19 (S): N 120.877 120.877 115.129 5.748
RESID 19 (S): HA 4.124 4.124 4.169 -0.045
RESID 19 (S): C 176.676 176.676 175.943 0.733
RESID 19 (S): CA 60.979 60.979 60.494 0.485
RESID 19 (S): CB 61.813 61.813 63.162 -1.349
RESID 19 (S): H 9.322 9.322 8.326 0.996
RESID 20 (G): N 107.206 107.206 108.802 -1.596
RESID 20 (G): C 174.913 174.913 174.321 0.592
RESID 20 (G): CA 45.281 45.281 44.751 0.530
RESID 20 (G): H 8.233 8.233 7.654 0.579
RESID 21 (K): N 118.717 118.717 119.853 -1.136
RESID 21 (K): HA 4.041 4.041 4.429 -0.388
RESID 21 (K): C 176.623 176.623 176.108 0.515
RESID 21 (K): CA 58.185 58.185 54.879 3.306
RESID 21 (K): CB 33.157 33.157 33.799 -0.642
RESID 21 (K): H 7.333 7.333 7.161 0.172
RESID 22 (E): N 116.257 116.257 119.384 -3.127
RESID 22 (E): HA 4.441 4.441 4.058 0.383
RESID 22 (E): C 175.554 175.554 177.504 -1.950
RESID 22 (E): CA 55.488 55.488 57.788 -2.300
RESID 22 (E): CB 31.892 31.892 29.782 2.110
RESID 22 (E): H 7.603 7.603 8.480 -0.877
RESID 23 (G): N 108.614 108.614 115.139 -6.525
RESID 23 (G): C 173.976 173.976 174.138 -0.162
RESID 23 (G): CA 46.024 46.024 44.840 1.184
RESID 23 (G): H 8.261 8.261 8.478 -0.217
RESID 24 (D): N 124.252 124.252 124.033 0.219
RESID 24 (D): HA 4.559 4.559 4.604 -0.045
RESID 24 (D): C 177.376 177.376 177.039 0.337
RESID 24 (D): CA 53.824 53.824 54.665 -0.841
RESID 24 (D): CB 42.692 42.692 41.274 1.418
RESID 24 (D): H 8.313 8.313 8.546 -0.233
RESID 25 (K): N 125.006 125.006 113.782 11.224
RESID 25 (K): HA 4.137 4.137 3.893 0.244
RESID 25 (K): C 175.980 175.980 174.967 1.013
RESID 25 (K): CA 57.436 57.436 57.743 -0.307
RESID 25 (K): CB 32.345 32.345 29.946 2.399
RESID 25 (K): H 8.327 8.327 8.108 0.219
RESID 26 (Y): N 117.300 117.300 113.609 3.691
RESID 26 (Y): HA 5.086 5.086 4.629 0.457
RESID 26 (Y): C 175.592 175.592 174.743 0.849
RESID 26 (Y): CA 57.552 57.552 58.869 -1.317
RESID 26 (Y): CB 38.052 38.052 40.712 -2.660
RESID 26 (Y): H 8.490 8.490 8.061 0.429
RESID 27 (K): N 117.820 117.820 119.114 -1.294
RESID 27 (K): HA 5.503 5.503 4.822 0.681
RESID 27 (K): C 174.259 174.259 175.520 -1.261
RESID 27 (K): CA 54.094 54.094 54.931 -0.837
RESID 27 (K): CB 37.626 37.626 34.485 3.141
RESID 27 (K): H 7.793 7.793 7.655 0.138
RESID 28 (L): N 120.282 120.282 122.818 -2.536
RESID 28 (L): HA 4.748 4.748 4.466 0.282
RESID 28 (L): C 176.038 176.038 176.095 -0.057
RESID 28 (L): CA 53.042 53.042 53.326 -0.284
RESID 28 (L): CB 46.382 46.382 44.336 2.046
RESID 28 (L): H 8.692 8.692 8.055 0.637
RESID 29 (S): N 119.669 119.669 121.971 -2.302
RESID 29 (S): HA 5.121 5.121 4.512 0.609
RESID 29 (S): C 175.936 175.936 175.234 0.702
RESID 29 (S): CA 57.760 57.760 59.107 -1.347
RESID 29 (S): CB 64.689 64.689 63.921 0.768
RESID 29 (S): H 8.797 8.797 8.573 0.224
RESID 30 (K): N 124.194 124.194 118.443 5.751
RESID 30 (K): HA 3.861 3.861 4.402 -0.541
RESID 30 (K): C 178.523 178.523 178.201 0.322
RESID 30 (K): CA 61.591 61.591 57.836 3.755
RESID 30 (K): CB 32.004 32.004 33.627 -1.623
RESID 30 (K): H 8.842 8.842 8.543 0.299
RESID 31 (K): N 119.922 119.922 120.283 -0.361
RESID 31 (K): HA 4.157 4.157 4.024 0.133
RESID 31 (K): C 179.293 179.293 178.502 0.791
RESID 31 (K): CA 59.426 59.426 58.882 0.544
RESID 31 (K): CB 32.586 32.586 32.465 0.121
RESID 31 (K): H 8.786 8.786 8.281 0.505
RESID 32 (Q): N 119.859 119.859 117.376 2.483
RESID 32 (Q): HA 4.117 4.117 4.060 0.057
RESID 32 (Q): C 179.272 179.272 177.670 1.602
RESID 32 (Q): CA 58.178 58.178 58.238 -0.060
RESID 32 (Q): CB 28.820 28.820 28.385 0.435
RESID 32 (Q): H 7.769 7.769 8.108 -0.339
RESID 33 (L): N 122.146 122.146 121.130 1.016
RESID 33 (L): HA 4.045 4.045 3.876 0.169
RESID 33 (L): C 177.408 177.408 178.234 -0.826
RESID 33 (L): CA 57.335 57.335 58.042 -0.707
RESID 33 (L): CB 40.547 40.547 41.697 -1.150
RESID 33 (L): H 8.918 8.918 7.645 1.273
RESID 34 (K): N 120.726 120.726 118.244 2.482
RESID 34 (K): HA 3.626 3.626 3.862 -0.236
RESID 34 (K): C 177.675 177.675 179.068 -1.393
RESID 34 (K): CA 60.985 60.985 59.655 1.330
RESID 34 (K): CB 32.000 32.000 32.159 -0.159
RESID 34 (K): H 8.423 8.423 8.002 0.421
RESID 35 (E): N 116.999 116.999 119.224 -2.225
RESID 35 (E): HA 4.070 4.070 4.149 -0.079
RESID 35 (E): C 179.003 179.003 178.714 0.289
RESID 35 (E): CA 59.502 59.502 59.016 0.486
RESID 35 (E): CB 29.395 29.395 29.680 -0.284
RESID 35 (E): H 7.186 7.186 7.478 -0.292
RESID 36 (L): N 122.908 122.908 120.306 2.602
RESID 36 (L): HA 3.713 3.713 4.134 -0.421
RESID 36 (L): C 178.810 178.810 178.716 0.094
RESID 36 (L): CA 59.433 59.433 58.156 1.278
RESID 36 (L): CB 42.303 42.303 40.992 1.311
RESID 36 (L): H 8.141 8.141 7.656 0.485
RESID 37 (L): N 119.746 119.746 120.548 -0.802
RESID 37 (L): HA 3.689 3.689 3.843 -0.154
RESID 37 (L): C 178.128 178.128 179.217 -1.089
RESID 37 (L): CA 58.416 58.416 58.817 -0.401
RESID 37 (L): CB 41.523 41.523 41.427 0.096
RESID 37 (L): H 8.772 8.772 8.785 -0.013
RESID 38 (Q): N 113.312 113.312 116.441 -3.129
RESID 38 (Q): HA 3.767 3.767 4.076 -0.309
RESID 38 (Q): C 177.536 177.536 177.787 -0.251
RESID 38 (Q): CA 58.786 58.786 58.710 0.076
RESID 38 (Q): CB 29.014 29.014 28.558 0.456
RESID 38 (Q): H 8.082 8.082 8.160 -0.078
RESID 39 (T): N 109.779 109.779 113.455 -3.676
RESID 39 (T): HA 4.312 4.312 4.099 0.213
RESID 39 (T): C 176.802 176.802 176.212 0.590
RESID 39 (T): CA 64.576 64.576 65.133 -0.557
RESID 39 (T): CB 69.847 69.847 68.821 1.026
RESID 39 (T): H 7.683 7.683 7.718 -0.035
RESID 40 (E): N 118.440 118.440 119.518 -1.078
RESID 40 (E): HA 4.716 4.716 4.276 0.440
RESID 40 (E): C 177.106 177.106 177.760 -0.654
RESID 40 (E): CA 56.922 56.922 58.065 -1.143
RESID 40 (E): CB 30.262 30.262 30.093 0.169
RESID 40 (E): H 8.971 8.971 8.421 0.550
RESID 41 (L): N 119.219 119.219 120.039 -0.820
RESID 41 (L): HA 5.128 5.128 4.350 0.778
RESID 41 (L): C 177.669 177.669 177.456 0.213
RESID 41 (L): CA 53.300 53.300 55.240 -1.940
RESID 41 (L): CB 42.208 42.208 42.897 -0.689
RESID 41 (L): H 7.733 7.733 7.972 -0.239
RESID 42 (S): N 112.897 112.897 111.398 1.499
RESID 42 (S): HA 3.880 3.880 4.124 -0.244
RESID 42 (S): C 176.429 176.429 174.144 2.285
RESID 42 (S): CA 61.867 61.867 58.770 3.097
RESID 42 (S): CB 62.864 62.864 62.400 0.464
RESID 42 (S): H 6.915 6.915 8.696 -1.781
RESID 43 (G): N 114.357 114.357 105.828 8.529
RESID 43 (G): C 178.051 178.051 174.708 3.343
RESID 43 (G): CA 46.844 46.844 45.273 1.571
RESID 43 (G): H 9.244 9.244 8.238 1.006
RESID 44 (F): N 124.297 124.297 121.203 3.094
RESID 44 (F): HA 4.593 4.593 4.302 0.291
RESID 44 (F): C 178.168 178.168 178.067 0.101
RESID 44 (F): CA 57.510 57.510 60.018 -2.508
RESID 44 (F): CB 36.143 36.143 38.143 -2.000
RESID 44 (F): H 8.273 8.273 7.843 0.430
RESID 45 (L): N 116.097 116.097 116.680 -0.583
RESID 45 (L): HA 4.176 4.176 4.096 0.080
RESID 45 (L): C 179.069 179.069 178.026 1.043
RESID 45 (L): CA 57.580 57.580 57.525 0.056
RESID 45 (L): CB 41.377 41.377 40.785 0.592
RESID 45 (L): H 8.559 8.559 7.829 0.730
RESID 46 (D): N 119.849 119.849 121.211 -1.362
RESID 46 (D): HA 4.713 4.713 4.450 0.263
RESID 46 (D): C 176.152 176.152 175.758 0.394
RESID 46 (D): CA 55.845 55.845 55.562 0.283
RESID 46 (D): CB 41.640 41.640 40.645 0.995
RESID 46 (D): H 7.707 7.707 8.430 -0.723
RESID 47 (A): N 124.027 124.027 121.646 2.381
RESID 47 (A): HA 4.608 4.608 4.531 0.077
RESID 47 (A): C 176.271 176.271 175.596 0.675
RESID 47 (A): CA 50.721 50.721 51.603 -0.882
RESID 47 (A): CB 18.985 18.985 19.775 -0.790
RESID 47 (A): H 7.710 7.710 7.160 0.550
RESID 48 (Q): N 117.138 117.138 119.404 -2.266
RESID 48 (Q): HA 4.115 4.115 4.492 -0.377
RESID 48 (Q): C 175.907 175.907 175.354 0.553
RESID 48 (Q): CA 57.074 57.074 55.407 1.667
RESID 48 (Q): CB 30.504 30.504 29.782 0.722
RESID 48 (Q): H 7.562 7.562 8.003 -0.441
RESID 49 (K): N 121.265 121.265 121.958 -0.693
RESID 49 (K): HA 4.149 4.149 4.424 -0.275
RESID 49 (K): C 176.157 176.157 177.133 -0.976
RESID 49 (K): CA 56.337 56.337 56.154 0.184
RESID 49 (K): CB 31.231 31.231 33.018 -1.787
RESID 49 (K): H 7.974 7.974 8.731 -0.757
RESID 50 (D): N 119.019 119.019 122.123 -3.104
RESID 50 (D): HA 4.682 4.682 4.684 -0.002
RESID 50 (D): C 175.466 175.466 175.858 -0.392
RESID 50 (D): CA 51.810 51.810 54.663 -2.853
RESID 50 (D): CB 39.955 39.955 41.733 -1.778
RESID 50 (D): H 7.523 7.523 8.041 -0.518
RESID 51 (V): N 121.906 121.906 117.353 4.553
RESID 51 (V): HA 3.861 3.861 4.144 -0.283
RESID 51 (V): C 178.158 178.158 176.926 1.232
RESID 51 (V): CA 64.804 64.804 63.473 1.331
RESID 51 (V): CB 31.831 31.831 33.142 -1.311
RESID 51 (V): H 7.618 7.618 8.072 -0.454
RESID 52 (D): N 119.692 119.692 121.179 -1.487
RESID 52 (D): HA 4.359 4.359 4.287 0.072
RESID 52 (D): C 178.427 178.427 177.948 0.479
RESID 52 (D): CA 57.359 57.359 57.890 -0.531
RESID 52 (D): CB 40.921 40.921 40.717 0.204
RESID 52 (D): H 8.081 8.081 8.401 -0.320
RESID 53 (A): N 122.046 122.046 120.238 1.808
RESID 53 (A): HA 4.020 4.020 4.102 -0.082
RESID 53 (A): C 180.602 180.602 179.321 1.281
RESID 53 (A): CA 54.730 54.730 54.960 -0.230
RESID 53 (A): CB 18.867 18.867 18.358 0.509
RESID 53 (A): H 7.538 7.538 8.222 -0.684
RESID 54 (V): N 117.817 117.817 118.172 -0.355
RESID 54 (V): HA 3.350 3.350 3.680 -0.330
RESID 54 (V): C 177.718 177.718 177.667 0.051
RESID 54 (V): CA 66.667 66.667 65.137 1.530
RESID 54 (V): CB 31.715 31.715 31.892 -0.177
RESID 54 (V): H 7.286 7.286 7.476 -0.190
RESID 55 (D): N 119.601 119.601 119.360 0.241
RESID 55 (D): HA 4.287 4.287 4.501 -0.214
RESID 55 (D): C 178.508 178.508 177.948 0.560
RESID 55 (D): CA 57.618 57.618 56.565 1.053
RESID 55 (D): CB 41.227 41.227 41.044 0.183
RESID 55 (D): H 8.456 8.456 8.456 0.000
RESID 56 (K): N 117.890 117.890 120.764 -2.874
RESID 56 (K): HA 3.935 3.935 3.992 -0.057
RESID 56 (K): C 179.509 179.509 178.394 1.115
RESID 56 (K): CA 59.889 59.889 59.181 0.708
RESID 56 (K): CB 32.520 32.520 32.117 0.403
RESID 56 (K): H 7.921 7.921 7.595 0.327
RESID 57 (V): N 119.196 119.196 117.497 1.699
RESID 57 (V): HA 3.722 3.722 3.784 -0.062
RESID 57 (V): C 177.928 177.928 177.847 0.081
RESID 57 (V): CA 66.218 66.218 65.101 1.117
RESID 57 (V): CB 32.331 32.331 31.829 0.502
RESID 57 (V): H 7.292 7.292 7.340 -0.048
RESID 58 (M): N 115.902 115.902 118.328 -2.426
RESID 58 (M): HA 4.128 4.128 4.206 -0.078
RESID 58 (M): C 178.952 178.952 178.127 0.825
RESID 58 (M): CA 57.582 57.582 56.663 0.919
RESID 58 (M): CB 31.511 31.511 31.044 0.467
RESID 58 (M): H 8.313 8.313 7.712 0.602
RESID 59 (K): N 118.845 118.845 120.715 -1.870
RESID 59 (K): HA 4.072 4.072 3.869 0.203
RESID 59 (K): C 179.149 179.149 178.040 1.109
RESID 59 (K): CA 59.160 59.160 60.011 -0.852
RESID 59 (K): CB 32.545 32.545 32.126 0.419
RESID 59 (K): H 8.563 8.563 8.132 0.431
RESID 60 (E): N 119.868 119.868 119.267 0.601
RESID 60 (E): HA 4.032 4.032 3.994 0.038
RESID 60 (E): C 179.083 179.083 179.161 -0.078
RESID 60 (E): CA 59.766 59.766 59.267 0.499
RESID 60 (E): CB 28.757 28.757 29.343 -0.586
RESID 60 (E): H 7.467 7.467 7.741 -0.274
RESID 61 (L): N 116.866 116.866 118.855 -1.989
RESID 61 (L): HA 3.967 3.967 4.001 -0.034
RESID 61 (L): C 177.870 177.870 179.091 -1.221
RESID 61 (L): CA 57.251 57.251 57.561 -0.310
RESID 61 (L): CB 40.770 40.770 41.465 -0.695
RESID 61 (L): H 7.597 7.597 7.777 -0.180
RESID 62 (D): N 115.773 115.773 117.571 -1.798
RESID 62 (D): HA 4.487 4.487 4.460 0.027
RESID 62 (D): C 178.871 178.871 177.860 1.011
RESID 62 (D): CA 56.121 56.121 56.420 -0.299
RESID 62 (D): CB 41.826 41.826 40.855 0.971
RESID 62 (D): H 7.509 7.509 7.524 -0.015
RESID 63 (E): N 119.120 119.120 118.703 0.417
RESID 63 (E): HA 4.131 4.131 4.221 -0.090
RESID 63 (E): C 176.937 176.937 177.919 -0.982
RESID 63 (E): CA 58.053 58.053 57.932 0.121
RESID 63 (E): CB 30.119 30.119 30.186 -0.067
RESID 63 (E): H 8.068 8.068 8.404 -0.336
RESID 64 (N): N 117.779 117.779 116.999 0.780
RESID 64 (N): HA 5.122 5.122 4.722 0.400
RESID 64 (N): C 176.299 176.299 175.632 0.667
RESID 64 (N): CA 52.221 52.221 53.117 -0.896
RESID 64 (N): CB 38.943 38.943 39.565 -0.622
RESID 64 (N): H 7.719 7.719 8.523 -0.804
RESID 65 (G): N 106.860 106.860 106.766 0.094
RESID 65 (G): C 174.113 174.113 172.941 1.172
RESID 65 (G): CA 47.965 47.965 45.993 1.972
RESID 65 (G): H 7.705 7.705 8.509 -0.804
RESID 66 (D): N 115.761 115.761 119.845 -4.084
RESID 66 (D): HA 4.837 4.837 4.819 0.018
RESID 66 (D): C 177.865 177.865 174.720 3.145
RESID 66 (D): CA 54.199 54.199 53.365 0.834
RESID 66 (D): CB 40.784 40.784 41.084 -0.300
RESID 66 (D): H 8.266 8.266 7.766 0.500
RESID 67 (G): N 109.034 109.034 109.385 -0.351
RESID 67 (G): C 172.364 172.364 171.628 0.736
RESID 67 (G): CA 45.136 45.136 45.577 -0.441
RESID 67 (G): H 8.237 8.237 7.977 0.260
RESID 68 (E): N 117.964 117.964 118.243 -0.279
RESID 68 (E): HA 5.169 5.169 5.243 -0.074
RESID 68 (E): C 176.201 176.201 174.909 1.292
RESID 68 (E): CA 55.328 55.328 55.101 0.227
RESID 68 (E): CB 33.900 33.900 33.850 0.050
RESID 68 (E): H 8.415 8.415 8.365 0.050
RESID 69 (V): N 116.232 116.232 113.013 3.219
RESID 69 (V): HA 4.901 4.901 4.743 0.158
RESID 69 (V): C 174.378 174.378 174.779 -0.401
RESID 69 (V): CA 59.551 59.551 59.276 0.275
RESID 69 (V): CB 35.098 35.098 35.514 -0.416
RESID 69 (V): H 9.134 9.134 8.925 0.209
RESID 70 (D): N 121.337 121.337 123.361 -2.024
RESID 70 (D): HA 5.531 5.531 4.792 0.739
RESID 70 (D): C 176.081 176.081 176.750 -0.669
RESID 70 (D): CA 51.315 51.315 56.914 -5.599
RESID 70 (D): CB 42.873 42.873 41.971 0.902
RESID 70 (D): H 8.233 8.233 9.182 -0.949
RESID 71 (F): N 119.131 119.131 117.558 1.573
RESID 71 (F): HA 3.449 3.449 4.419 -0.970
RESID 71 (F): C 176.693 176.693 175.436 1.257
RESID 71 (F): CA 61.576 61.576 59.153 2.423
RESID 71 (F): CB 40.468 40.468 39.406 1.062
RESID 71 (F): H 9.370 9.370 7.660 1.710
RESID 72 (Q): N 116.462 116.462 120.088 -3.626
RESID 72 (Q): HA 3.438 3.438 3.975 -0.537
RESID 72 (Q): C 177.396 177.396 177.628 -0.232
RESID 72 (Q): CA 60.767 60.767 59.454 1.313
RESID 72 (Q): CB 28.783 28.783 28.253 0.530
RESID 72 (Q): H 8.096 8.096 8.658 -0.562
RESID 73 (E): N 119.541 119.541 118.387 1.154
RESID 73 (E): HA 3.987 3.987 4.116 -0.129
RESID 73 (E): C 178.861 178.861 178.411 0.450
RESID 73 (E): CA 59.279 59.279 58.620 0.659
RESID 73 (E): CB 30.306 30.306 29.307 0.999
RESID 73 (E): H 8.139 8.139 8.758 -0.619
RESID 74 (Y): N 122.065 122.065 120.519 1.546
RESID 74 (Y): HA 4.322 4.322 4.213 0.109
RESID 74 (Y): C 175.562 175.562 176.799 -1.237
RESID 74 (Y): CA 60.327 60.327 60.802 -0.475
RESID 74 (Y): CB 36.867 36.867 38.435 -1.568
RESID 74 (Y): H 8.157 8.157 7.612 0.545
RESID 75 (V): N 119.872 119.872 116.009 3.863
RESID 75 (V): HA 2.670 2.670 2.929 -0.259
RESID 75 (V): C 177.425 177.425 177.660 -0.235
RESID 75 (V): CA 67.001 67.001 65.445 1.556
RESID 75 (V): CB 30.701 30.701 30.744 -0.043
RESID 75 (V): H 7.915 7.915 7.741 0.174
RESID 76 (V): N 119.169 119.169 119.966 -0.797
RESID 76 (V): HA 3.350 3.350 3.545 -0.195
RESID 76 (V): C 178.933 178.933 178.295 0.638
RESID 76 (V): CA 66.800 66.800 66.124 0.676
RESID 76 (V): CB 31.600 31.600 30.852 0.748
RESID 76 (V): H 7.545 7.545 7.277 0.268
RESID 77 (L): N 121.356 121.356 119.889 1.467
RESID 77 (L): HA 4.179 4.179 3.960 0.219
RESID 77 (L): C 179.226 179.226 179.122 0.104
RESID 77 (L): CA 58.273 58.273 57.670 0.603
RESID 77 (L): CB 41.992 41.992 41.028 0.965
RESID 77 (L): H 7.789 7.789 7.561 0.228
RESID 78 (V): N 119.358 119.358 118.505 0.853
RESID 78 (V): HA 3.453 3.453 3.475 -0.022
RESID 78 (V): C 180.653 180.653 177.609 3.044
RESID 78 (V): CA 67.253 67.253 66.156 1.097
RESID 78 (V): CB 31.392 31.392 30.862 0.530
RESID 78 (V): H 8.350 8.350 7.358 0.992
RESID 79 (A): N 125.018 125.018 118.980 6.038
RESID 79 (A): HA 4.038 4.038 4.078 -0.040
RESID 79 (A): C 178.321 178.321 178.283 0.038
RESID 79 (A): CA 56.081 56.081 53.532 2.549
RESID 79 (A): CB 18.289 18.289 18.237 0.052
RESID 79 (A): H 9.009 9.009 7.433 1.576
RESID 80 (A): N 121.933 121.933 123.538 -1.605
RESID 80 (A): HA 4.003 4.003 3.964 0.039
RESID 80 (A): C 181.548 181.548 179.138 2.410
RESID 80 (A): CA 55.419 55.419 54.931 0.488
RESID 80 (A): CB 17.669 17.669 18.081 -0.412
RESID 80 (A): H 8.311 8.311 7.541 0.770
RESID 81 (L): N 117.563 117.563 114.275 3.288
RESID 81 (L): HA 4.033 4.033 4.041 -0.008
RESID 81 (L): C 178.536 178.536 178.528 0.008
RESID 81 (L): CA 57.663 57.663 57.399 0.264
RESID 81 (L): CB 41.953 41.953 41.330 0.624
RESID 81 (L): H 8.056 8.056 7.545 0.511
RESID 82 (T): N 117.473 117.473 116.912 0.561
RESID 82 (T): HA 3.669 3.669 3.566 0.103
RESID 82 (T): C 176.658 176.658 176.321 0.337
RESID 82 (T): CA 68.836 68.836 66.501 2.335
RESID 82 (T): CB 67.515 67.515 68.378 -0.863
RESID 82 (T): H 8.299 8.299 7.263 1.036
RESID 83 (V): N 121.111 121.111 121.190 -0.079
RESID 83 (V): HA 3.126 3.126 3.406 -0.280
RESID 83 (V): C 176.323 176.323 176.116 0.207
RESID 83 (V): CA 65.247 65.247 65.812 -0.565
RESID 83 (V): CB 31.022 31.022 31.248 -0.227
RESID 83 (V): H 7.953 7.953 7.715 0.238
RESID 84 (A): N 117.068 117.068 119.625 -2.557
RESID 84 (A): HA 4.573 4.573 4.193 0.380
RESID 84 (A): C 177.919 177.919 178.698 -0.779
RESID 84 (A): CA 54.020 54.020 54.712 -0.692
RESID 84 (A): CB 20.943 20.943 19.120 1.823
RESID 84 (A): H 7.105 7.105 7.530 -0.425
RESID 85 (C): N 112.195 112.195 114.814 -2.619
RESID 85 (C): HA 4.540 4.540 4.402 0.138
RESID 85 (C): C 173.282 173.282 175.221 -1.939
RESID 85 (C): CA 60.342 60.342 57.627 2.715
RESID 85 (C): CB 32.440 32.440 28.063 4.377
RESID 85 (C): H 7.371 7.371 7.210 0.161
RESID 86 (N): N 118.815 118.815 122.615 -3.800
RESID 86 (N): HA 4.497 4.497 4.432 0.065
RESID 86 (N): CA 54.737 54.737 55.081 -0.344
RESID 86 (N): CB 42.130 42.130 38.404 3.726
RESID 86 (N): H 8.347 8.347 8.327 0.020
RESID 87 (N): HA 4.325 4.325 4.798 -0.473
RESID 87 (N): C 176.216 176.216 176.855 -0.639
RESID 87 (N): CA 56.570 56.570 54.975 1.595
RESID 87 (N): CB 38.479 38.479 39.236 -0.757
RESID 88 (F): N 120.522 120.522 116.333 4.189
RESID 88 (F): HA 4.097 4.097 4.236 -0.139
RESID 88 (F): C 176.803 176.803 176.353 0.450
RESID 88 (F): CA 61.023 61.023 61.284 -0.261
RESID 88 (F): CB 39.682 39.682 38.367 1.315
RESID 88 (F): H 8.642 8.642 8.382 0.260
RESID 89 (F): N 112.727 112.727 117.874 -5.147
RESID 89 (F): HA 3.803 3.803 4.664 -0.861
RESID 89 (F): C 173.691 173.691 174.539 -0.848
RESID 89 (F): CA 59.208 59.208 57.475 1.733
RESID 89 (F): CB 39.029 39.029 40.709 -1.680
RESID 89 (F): H 7.408 7.408 8.645 -1.237
RESID 90 (W): N 118.731 118.731 121.119 -2.388
RESID 90 (W): HA 4.590 4.590 4.686 -0.096
RESID 90 (W): C 175.269 175.269 175.633 -0.364
RESID 90 (W): CA 56.840 56.840 57.676 -0.836
RESID 90 (W): CB 31.400 31.400 29.470 1.930
RESID 90 (W): H 7.359 7.359 8.624 -1.265
RESID 91 (E): N 121.302 121.302 119.135 2.167
RESID 91 (E): HA 4.342 4.342 4.447 -0.105
RESID 91 (E): C 176.081 176.081 175.270 0.811
RESID 91 (E): CA 56.857 56.857 55.422 1.435
RESID 91 (E): CB 30.548 30.548 32.026 -1.478
RESID 91 (E): H 7.766 7.766 7.688 0.078
RESID 92 (N): N 120.522 120.522 121.526 -1.004
RESID 92 (N): HA 4.767 4.767 4.742 0.025
RESID 92 (N): C 174.283 174.283 175.184 -0.901
RESID 92 (N): CA 53.407 53.407 52.992 0.415
RESID 92 (N): CB 39.276 39.276 38.923 0.353
RESID 92 (N): H 8.462 8.462 8.344 0.118
N HA C CA CB H
RESID 3 (E): 0.011 -0.017 0.660 1.829 -0.438 0.234
RESID 4 (L): 1.378 0.009 0.083 0.416 0.590 0.763
RESID 5 (E): 0.105 -0.721 0.415 0.036 -0.156 0.071
RESID 6 (T): 1.743 -0.261 0.818 3.364 0.194 0.772
RESID 7 (A): 0.889 0.244 0.248 0.347 -0.231 -0.143
RESID 8 (M): -0.138 0.448 1.112 -0.024 -2.304 0.470
RESID 9 (E): 0.809 -0.013 0.120 1.387 -0.060 0.640
RESID 10 (T): 2.205 -0.012 -0.311 1.251 -1.016 0.458
RESID 11 (L): -0.849 -0.181 2.726 2.200 -0.202 0.949
RESID 12 (I): 1.934 -0.331 -0.715 1.759 0.473 0.475
RESID 13 (N): 1.750 -0.188 1.915 0.475 -0.192 0.642
RESID 14 (V): 3.710 0.182 0.186 2.019 0.376 1.421
RESID 15 (F): -2.644 -0.324 0.672 0.111 0.528 -0.100
RESID 16 (H): 0.181 0.648 0.678 -1.949 1.817 0.601
RESID 17 (A): 0.325 -0.259 0.394 0.488 -0.415 1.203
RESID 18 (H): -2.206 -0.234 ----- 0.206 2.112 -0.147
RESID 19 (S): 5.748 -0.045 0.733 0.485 -1.349 0.996
RESID 20 (G): -1.596 ----- 0.592 0.530 ----- 0.579
RESID 21 (K): -1.136 -0.388 0.515 3.306 -0.642 0.172
RESID 22 (E): -3.127 0.383 -1.950 -2.300 2.110 -0.877
RESID 23 (G): -6.525 ----- -0.162 1.184 ----- -0.217
RESID 24 (D): 0.219 -0.045 0.337 -0.841 1.418 -0.233
RESID 25 (K): 11.224 0.244 1.013 -0.307 2.399 0.219
RESID 26 (Y): 3.691 0.457 0.849 -1.317 -2.660 0.429
RESID 27 (K): -1.294 0.681 -1.261 -0.837 3.141 0.138
RESID 28 (L): -2.536 0.282 -0.057 -0.284 2.046 0.637
RESID 29 (S): -2.302 0.609 0.702 -1.347 0.768 0.224
RESID 30 (K): 5.751 -0.541 0.322 3.755 -1.623 0.299
RESID 31 (K): -0.361 0.133 0.791 0.544 0.121 0.505
RESID 32 (Q): 2.483 0.057 1.602 -0.060 0.435 -0.339
RESID 33 (L): 1.016 0.169 -0.826 -0.707 -1.150 1.273
RESID 34 (K): 2.482 -0.236 -1.393 1.330 -0.159 0.421
RESID 35 (E): -2.225 -0.079 0.289 0.486 -0.284 -0.292
RESID 36 (L): 2.602 -0.421 0.094 1.278 1.311 0.485
RESID 37 (L): -0.802 -0.154 -1.089 -0.401 0.096 -0.013
RESID 38 (Q): -3.129 -0.309 -0.251 0.076 0.456 -0.078
RESID 39 (T): -3.676 0.213 0.590 -0.557 1.026 -0.035
RESID 40 (E): -1.078 0.440 -0.654 -1.143 0.169 0.550
RESID 41 (L): -0.820 0.778 0.213 -1.940 -0.689 -0.239
RESID 42 (S): 1.499 -0.244 2.285 3.097 0.464 -1.781
RESID 43 (G): 8.529 ----- 3.343 1.571 ----- 1.006
RESID 44 (F): 3.094 0.291 0.101 -2.508 -2.000 0.430
RESID 45 (L): -0.583 0.080 1.043 0.056 0.592 0.730
RESID 46 (D): -1.362 0.263 0.394 0.283 0.995 -0.723
RESID 47 (A): 2.381 0.077 0.675 -0.882 -0.790 0.550
RESID 48 (Q): -2.266 -0.377 0.553 1.667 0.722 -0.441
RESID 49 (K): -0.693 -0.275 -0.976 0.184 -1.787 -0.757
RESID 50 (D): -3.104 -0.002 -0.392 -2.853 -1.778 -0.518
RESID 51 (V): 4.553 -0.283 1.232 1.331 -1.311 -0.454
RESID 52 (D): -1.487 0.072 0.479 -0.531 0.204 -0.320
RESID 53 (A): 1.808 -0.082 1.281 -0.230 0.509 -0.684
RESID 54 (V): -0.355 -0.330 0.051 1.530 -0.177 -0.190
RESID 55 (D): 0.241 -0.214 0.560 1.053 0.183 0.000
RESID 56 (K): -2.874 -0.057 1.115 0.708 0.403 0.327
RESID 57 (V): 1.699 -0.062 0.081 1.117 0.502 -0.048
RESID 58 (M): -2.426 -0.078 0.825 0.919 0.467 0.602
RESID 59 (K): -1.870 0.203 1.109 -0.852 0.419 0.431
RESID 60 (E): 0.601 0.038 -0.078 0.499 -0.586 -0.274
RESID 61 (L): -1.989 -0.034 -1.221 -0.310 -0.695 -0.180
RESID 62 (D): -1.798 0.027 1.011 -0.299 0.971 -0.015
RESID 63 (E): 0.417 -0.090 -0.982 0.121 -0.067 -0.336
RESID 64 (N): 0.780 0.400 0.667 -0.896 -0.622 -0.804
RESID 65 (G): 0.094 ----- 1.172 1.972 ----- -0.804
RESID 66 (D): -4.084 0.018 3.145 0.834 -0.300 0.500
RESID 67 (G): -0.351 ----- 0.736 -0.441 ----- 0.260
RESID 68 (E): -0.279 -0.074 1.292 0.227 0.050 0.050
RESID 69 (V): 3.219 0.158 -0.401 0.275 -0.416 0.209
RESID 70 (D): -2.024 0.739 -0.669 -5.599 0.902 -0.949
RESID 71 (F): 1.573 -0.970 1.257 2.423 1.062 1.710
RESID 72 (Q): -3.626 -0.537 -0.232 1.313 0.530 -0.562
RESID 73 (E): 1.154 -0.129 0.450 0.659 0.999 -0.619
RESID 74 (Y): 1.546 0.109 -1.237 -0.475 -1.568 0.545
RESID 75 (V): 3.863 -0.259 -0.235 1.556 -0.043 0.174
RESID 76 (V): -0.797 -0.195 0.638 0.676 0.748 0.268
RESID 77 (L): 1.467 0.219 0.104 0.603 0.965 0.228
RESID 78 (V): 0.853 -0.022 3.044 1.097 0.530 0.992
RESID 79 (A): 6.038 -0.040 0.038 2.549 0.052 1.576
RESID 80 (A): -1.605 0.039 2.410 0.488 -0.412 0.770
RESID 81 (L): 3.288 -0.008 0.008 0.264 0.624 0.511
RESID 82 (T): 0.561 0.103 0.337 2.335 -0.863 1.036
RESID 83 (V): -0.079 -0.280 0.207 -0.565 -0.227 0.238
RESID 84 (A): -2.557 0.380 -0.779 -0.692 1.823 -0.425
RESID 85 (C): -2.619 0.138 -1.939 2.715 4.377 0.161
RESID 86 (N): -3.800 0.065 ----- -0.344 3.726 0.020
RESID 87 (N): ----- -0.473 -0.639 1.595 -0.757 -----
RESID 88 (F): 4.189 -0.139 0.450 -0.261 1.315 0.260
RESID 89 (F): -5.147 -0.861 -0.848 1.733 -1.680 -1.237
RESID 90 (W): -2.388 -0.096 -0.364 -0.836 1.930 -1.265
RESID 91 (E): 2.167 -0.105 0.811 1.435 -1.478 0.078
RESID 92 (N): -1.004 0.025 -0.901 0.415 0.353 0.118
DATA CS_STAT_INFO N RMS: 2.862 ppm Count: 90 Average Difference: -0.213 +/- 2.870 ppm
DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 96 Average Difference: 0.002 +/- 0.316 ppm
DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 89 Average Difference: -0.349 +/- 1.025 ppm
DATA CS_STAT_INFO CA RMS: 1.484 ppm Count: 91 Average Difference: -0.389 +/- 1.440 ppm
DATA CS_STAT_INFO CB RMS: 1.253 ppm Count: 86 Average Difference: -0.206 +/- 1.243 ppm
DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 90 Average Difference: -0.155 +/- 0.632 ppm
############################################################################
For conformer 20:
Atom Original Corrected SPARTA Difference
RESID 2 (S): N 118.698 118.698 116.730 1.968
RESID 2 (S): HA 4.691 4.691 4.630 0.061
RESID 2 (S): C 175.496 175.496 175.457 0.039
RESID 2 (S): CA 57.481 57.481 57.434 0.047
RESID 2 (S): CB 65.371 65.371 65.040 0.331
RESID 2 (S): H 9.211 9.211 7.847 1.364
RESID 3 (E): N 122.860 122.860 121.047 1.813
RESID 3 (E): HA 4.115 4.115 4.075 0.040
RESID 3 (E): C 179.171 179.171 178.409 0.762
RESID 3 (E): CA 60.757 60.757 59.410 1.347
RESID 3 (E): CB 29.039 29.039 29.305 -0.266
RESID 3 (E): H 9.205 9.205 9.032 0.173
RESID 4 (L): N 120.718 120.718 119.894 0.824
RESID 4 (L): HA 4.036 4.036 4.081 -0.045
RESID 4 (L): C 178.360 178.360 178.122 0.238
RESID 4 (L): CA 57.911 57.911 57.399 0.512
RESID 4 (L): CB 42.362 42.362 41.875 0.487
RESID 4 (L): H 8.854 8.854 7.660 1.194
RESID 5 (E): N 118.542 118.542 118.399 0.143
RESID 5 (E): HA 3.255 3.255 4.009 -0.754
RESID 5 (E): C 179.204 179.204 178.917 0.287
RESID 5 (E): CA 59.817 59.817 59.337 0.480
RESID 5 (E): CB 29.203 29.203 29.593 -0.390
RESID 5 (E): H 7.791 7.791 7.535 0.256
RESID 6 (T): N 115.783 115.783 113.721 2.062
RESID 6 (T): HA 4.017 4.017 4.275 -0.258
RESID 6 (T): C 176.807 176.807 176.033 0.774
RESID 6 (T): CA 66.668 66.668 63.599 3.069
RESID 6 (T): CB 68.763 68.763 68.774 -0.011
RESID 6 (T): H 8.371 8.371 7.498 0.873
RESID 7 (A): N 125.707 125.707 124.909 0.798
RESID 7 (A): HA 4.272 4.272 4.019 0.253
RESID 7 (A): C 179.856 179.856 179.561 0.295
RESID 7 (A): CA 55.702 55.702 55.138 0.564
RESID 7 (A): CB 18.230 18.230 18.365 -0.135
RESID 7 (A): H 8.267 8.267 7.981 0.286
RESID 8 (M): N 115.222 115.222 115.127 0.095
RESID 8 (M): HA 4.858 4.858 4.325 0.533
RESID 8 (M): C 179.635 179.635 178.411 1.224
RESID 8 (M): CA 56.669 56.669 56.836 -0.167
RESID 8 (M): CB 29.136 29.136 31.526 -2.390
RESID 8 (M): H 8.106 8.106 7.783 0.323
RESID 9 (E): N 120.456 120.456 119.983 0.473
RESID 9 (E): HA 4.115 4.115 4.059 0.056
RESID 9 (E): C 179.531 179.531 179.351 0.180
RESID 9 (E): CA 60.631 60.631 59.276 1.355
RESID 9 (E): CB 28.977 28.977 29.095 -0.118
RESID 9 (E): H 8.658 8.658 7.838 0.820
RESID 10 (T): N 118.547 118.547 116.572 1.975
RESID 10 (T): HA 4.116 4.116 4.126 -0.010
RESID 10 (T): C 175.942 175.942 176.112 -0.170
RESID 10 (T): CA 67.521 67.521 66.437 1.084
RESID 10 (T): CB 67.933 67.933 68.945 -1.012
RESID 10 (T): H 8.417 8.417 7.719 0.698
RESID 11 (L): N 121.715 121.715 122.834 -1.119
RESID 11 (L): HA 4.067 4.067 4.348 -0.281
RESID 11 (L): C 181.784 181.784 179.011 2.773
RESID 11 (L): CA 60.443 60.443 58.155 2.288
RESID 11 (L): CB 41.993 41.993 42.274 -0.281
RESID 11 (L): H 8.324 8.324 7.685 0.639
RESID 12 (I): N 121.081 121.081 120.006 1.075
RESID 12 (I): HA 3.564 3.564 3.709 -0.145
RESID 12 (I): C 176.221 176.221 177.590 -1.369
RESID 12 (I): CA 66.178 66.178 63.838 2.340
RESID 12 (I): CB 38.395 38.395 36.869 1.526
RESID 12 (I): H 8.419 8.419 8.389 0.030
RESID 13 (N): N 120.254 120.254 118.786 1.468
RESID 13 (N): HA 4.370 4.370 4.535 -0.165
RESID 13 (N): C 179.124 179.124 177.605 1.519
RESID 13 (N): CA 56.615 56.615 56.105 0.510
RESID 13 (N): CB 38.155 38.155 38.314 -0.159
RESID 13 (N): H 8.593 8.593 8.062 0.531
RESID 14 (V): N 121.599 121.599 116.287 5.312
RESID 14 (V): HA 3.856 3.856 3.410 0.446
RESID 14 (V): C 177.155 177.155 177.271 -0.116
RESID 14 (V): CA 66.705 66.705 65.700 1.005
RESID 14 (V): CB 31.884 31.884 31.300 0.584
RESID 14 (V): H 8.838 8.838 7.255 1.583
RESID 15 (F): N 120.139 120.139 122.086 -1.947
RESID 15 (F): HA 3.599 3.599 3.891 -0.292
RESID 15 (F): C 177.601 177.601 176.608 0.993
RESID 15 (F): CA 62.399 62.399 62.448 -0.049
RESID 15 (F): CB 39.632 39.632 39.270 0.362
RESID 15 (F): H 7.456 7.456 8.207 -0.751
RESID 16 (H): N 118.175 118.175 116.287 1.888
RESID 16 (H): HA 5.143 5.143 4.276 0.867
RESID 16 (H): C 177.972 177.972 177.014 0.958
RESID 16 (H): CA 55.795 55.795 56.955 -1.160
RESID 16 (H): CB 30.327 30.327 28.768 1.559
RESID 16 (H): H 9.137 9.137 7.971 1.166
RESID 17 (A): N 121.734 121.734 122.037 -0.303
RESID 17 (A): HA 3.820 3.820 4.050 -0.230
RESID 17 (A): C 178.713 178.713 179.375 -0.662
RESID 17 (A): CA 54.617 54.617 54.446 0.171
RESID 17 (A): CB 17.700 17.700 17.742 -0.042
RESID 17 (A): H 8.133 8.133 6.969 1.164
RESID 18 (H): N 113.408 113.408 116.654 -3.246
RESID 18 (H): HA 4.320 4.320 4.553 -0.233
RESID 18 (H): CA 57.837 57.837 57.388 0.449
RESID 18 (H): CB 32.648 32.648 29.892 2.756
RESID 18 (H): H 7.286 7.286 7.687 -0.401
RESID 19 (S): N 120.877 120.877 115.213 5.664
RESID 19 (S): HA 4.124 4.124 4.278 -0.154
RESID 19 (S): C 176.676 176.676 175.964 0.712
RESID 19 (S): CA 60.979 60.979 60.713 0.266
RESID 19 (S): CB 61.813 61.813 62.604 -0.791
RESID 19 (S): H 9.322 9.322 7.599 1.723
RESID 20 (G): N 107.206 107.206 108.582 -1.376
RESID 20 (G): C 174.913 174.913 175.756 -0.843
RESID 20 (G): CA 45.281 45.281 45.910 -0.629
RESID 20 (G): H 8.233 8.233 7.528 0.705
RESID 21 (K): N 118.717 118.717 119.701 -0.984
RESID 21 (K): HA 4.041 4.041 4.077 -0.036
RESID 21 (K): C 176.623 176.623 177.350 -0.727
RESID 21 (K): CA 58.185 58.185 58.665 -0.480
RESID 21 (K): CB 33.157 33.157 32.845 0.312
RESID 21 (K): H 7.333 7.333 7.536 -0.203
RESID 22 (E): N 116.257 116.257 115.562 0.695
RESID 22 (E): HA 4.441 4.441 4.585 -0.144
RESID 22 (E): C 175.554 175.554 175.392 0.162
RESID 22 (E): CA 55.488 55.488 54.872 0.616
RESID 22 (E): CB 31.892 31.892 33.744 -1.852
RESID 22 (E): H 7.603 7.603 8.042 -0.439
RESID 23 (G): N 108.614 108.614 108.174 0.440
RESID 23 (G): C 173.976 173.976 173.168 0.808
RESID 23 (G): CA 46.024 46.024 44.529 1.495
RESID 23 (G): H 8.261 8.261 8.208 0.053
RESID 24 (D): N 124.252 124.252 120.202 4.050
RESID 24 (D): HA 4.559 4.559 4.620 -0.061
RESID 24 (D): C 177.376 177.376 177.292 0.084
RESID 24 (D): CA 53.824 53.824 53.303 0.521
RESID 24 (D): CB 42.692 42.692 41.256 1.436
RESID 24 (D): H 8.313 8.313 8.267 0.046
RESID 25 (K): N 125.006 125.006 120.423 4.583
RESID 25 (K): HA 4.137 4.137 3.834 0.303
RESID 25 (K): C 175.980 175.980 178.368 -2.388
RESID 25 (K): CA 57.436 57.436 59.520 -2.084
RESID 25 (K): CB 32.345 32.345 32.413 -0.068
RESID 25 (K): H 8.327 8.327 8.519 -0.192
RESID 26 (Y): N 117.300 117.300 115.439 1.861
RESID 26 (Y): HA 5.086 5.086 4.488 0.598
RESID 26 (Y): C 175.592 175.592 175.830 -0.238
RESID 26 (Y): CA 57.552 57.552 59.329 -1.777
RESID 26 (Y): CB 38.052 38.052 38.905 -0.853
RESID 26 (Y): H 8.490 8.490 7.891 0.599
RESID 27 (K): N 117.820 117.820 118.720 -0.900
RESID 27 (K): HA 5.503 5.503 4.617 0.886
RESID 27 (K): C 174.259 174.259 175.766 -1.507
RESID 27 (K): CA 54.094 54.094 55.181 -1.087
RESID 27 (K): CB 37.626 37.626 33.533 4.093
RESID 27 (K): H 7.793 7.793 7.633 0.160
RESID 28 (L): N 120.282 120.282 119.908 0.374
RESID 28 (L): HA 4.748 4.748 4.631 0.117
RESID 28 (L): C 176.038 176.038 175.053 0.985
RESID 28 (L): CA 53.042 53.042 54.301 -1.259
RESID 28 (L): CB 46.382 46.382 45.985 0.397
RESID 28 (L): H 8.692 8.692 8.138 0.554
RESID 29 (S): N 119.669 119.669 119.537 0.132
RESID 29 (S): HA 5.121 5.121 4.675 0.446
RESID 29 (S): C 175.936 175.936 175.487 0.449
RESID 29 (S): CA 57.760 57.760 57.056 0.704
RESID 29 (S): CB 64.689 64.689 64.602 0.088
RESID 29 (S): H 8.797 8.797 8.616 0.181
RESID 30 (K): N 124.194 124.194 121.527 2.667
RESID 30 (K): HA 3.861 3.861 4.200 -0.339
RESID 30 (K): C 178.523 178.523 178.884 -0.361
RESID 30 (K): CA 61.591 61.591 59.342 2.249
RESID 30 (K): CB 32.004 32.004 32.573 -0.569
RESID 30 (K): H 8.842 8.842 8.643 0.199
RESID 31 (K): N 119.922 119.922 119.199 0.723
RESID 31 (K): HA 4.157 4.157 3.931 0.226
RESID 31 (K): C 179.293 179.293 179.427 -0.134
RESID 31 (K): CA 59.426 59.426 59.392 0.033
RESID 31 (K): CB 32.586 32.586 32.212 0.374
RESID 31 (K): H 8.786 8.786 7.952 0.834
RESID 32 (Q): N 119.859 119.859 117.255 2.604
RESID 32 (Q): HA 4.117 4.117 4.101 0.016
RESID 32 (Q): C 179.272 179.272 178.094 1.178
RESID 32 (Q): CA 58.178 58.178 57.736 0.442
RESID 32 (Q): CB 28.820 28.820 28.576 0.244
RESID 32 (Q): H 7.769 7.769 7.680 0.089
RESID 33 (L): N 122.146 122.146 121.822 0.324
RESID 33 (L): HA 4.045 4.045 3.794 0.251
RESID 33 (L): C 177.408 177.408 178.527 -1.119
RESID 33 (L): CA 57.335 57.335 58.275 -0.940
RESID 33 (L): CB 40.547 40.547 41.678 -1.131
RESID 33 (L): H 8.918 8.918 7.534 1.384
RESID 34 (K): N 120.726 120.726 118.145 2.581
RESID 34 (K): HA 3.626 3.626 3.846 -0.220
RESID 34 (K): C 177.675 177.675 178.921 -1.246
RESID 34 (K): CA 60.985 60.985 59.642 1.343
RESID 34 (K): CB 32.000 32.000 32.160 -0.160
RESID 34 (K): H 8.423 8.423 7.881 0.542
RESID 35 (E): N 116.999 116.999 119.005 -2.006
RESID 35 (E): HA 4.070 4.070 4.147 -0.077
RESID 35 (E): C 179.003 179.003 178.638 0.365
RESID 35 (E): CA 59.502 59.502 59.010 0.492
RESID 35 (E): CB 29.395 29.395 29.728 -0.333
RESID 35 (E): H 7.186 7.186 7.354 -0.168
RESID 36 (L): N 122.908 122.908 119.886 3.022
RESID 36 (L): HA 3.713 3.713 4.054 -0.341
RESID 36 (L): C 178.810 178.810 178.600 0.210
RESID 36 (L): CA 59.433 59.433 57.968 1.465
RESID 36 (L): CB 42.303 42.303 40.999 1.304
RESID 36 (L): H 8.141 8.141 8.345 -0.204
RESID 37 (L): N 119.746 119.746 120.133 -0.387
RESID 37 (L): HA 3.689 3.689 3.815 -0.126
RESID 37 (L): C 178.128 178.128 179.061 -0.933
RESID 37 (L): CA 58.416 58.416 58.790 -0.374
RESID 37 (L): CB 41.523 41.523 41.517 0.006
RESID 37 (L): H 8.772 8.772 8.925 -0.153
RESID 38 (Q): N 113.312 113.312 117.021 -3.709
RESID 38 (Q): HA 3.767 3.767 4.032 -0.265
RESID 38 (Q): C 177.536 177.536 178.921 -1.385
RESID 38 (Q): CA 58.786 58.786 58.779 0.007
RESID 38 (Q): CB 29.014 29.014 28.589 0.425
RESID 38 (Q): H 8.082 8.082 7.987 0.095
RESID 39 (T): N 109.779 109.779 116.639 -6.860
RESID 39 (T): HA 4.312 4.312 4.015 0.297
RESID 39 (T): C 176.802 176.802 176.856 -0.054
RESID 39 (T): CA 64.576 64.576 66.567 -1.991
RESID 39 (T): CB 69.847 69.847 68.521 1.326
RESID 39 (T): H 7.683 7.683 7.662 0.021
RESID 40 (E): N 118.440 118.440 120.955 -2.515
RESID 40 (E): HA 4.716 4.716 4.209 0.507
RESID 40 (E): C 177.106 177.106 178.487 -1.381
RESID 40 (E): CA 56.922 56.922 58.638 -1.716
RESID 40 (E): CB 30.262 30.262 29.625 0.637
RESID 40 (E): H 8.971 8.971 8.554 0.417
RESID 41 (L): N 119.219 119.219 118.042 1.177
RESID 41 (L): HA 5.128 5.128 4.350 0.778
RESID 41 (L): C 177.669 177.669 177.606 0.063
RESID 41 (L): CA 53.300 53.300 55.769 -2.469
RESID 41 (L): CB 42.208 42.208 42.858 -0.650
RESID 41 (L): H 7.733 7.733 8.241 -0.508
RESID 42 (S): N 112.897 112.897 112.958 -0.061
RESID 42 (S): HA 3.880 3.880 4.059 -0.179
RESID 42 (S): C 176.429 176.429 174.622 1.807
RESID 42 (S): CA 61.867 61.867 58.943 2.925
RESID 42 (S): CB 62.864 62.864 61.882 0.982
RESID 42 (S): H 6.915 6.915 8.167 -1.252
RESID 43 (G): N 114.357 114.357 107.128 7.229
RESID 43 (G): C 178.051 178.051 175.255 2.796
RESID 43 (G): CA 46.844 46.844 45.151 1.693
RESID 43 (G): H 9.244 9.244 8.101 1.143
RESID 44 (F): N 124.297 124.297 121.459 2.838
RESID 44 (F): HA 4.593 4.593 4.128 0.465
RESID 44 (F): C 178.168 178.168 177.506 0.662
RESID 44 (F): CA 57.510 57.510 60.822 -3.312
RESID 44 (F): CB 36.143 36.143 38.625 -2.482
RESID 44 (F): H 8.273 8.273 8.166 0.107
RESID 45 (L): N 116.097 116.097 114.812 1.285
RESID 45 (L): HA 4.176 4.176 4.120 0.056
RESID 45 (L): C 179.069 179.069 177.572 1.497
RESID 45 (L): CA 57.580 57.580 57.435 0.145
RESID 45 (L): CB 41.377 41.377 41.576 -0.199
RESID 45 (L): H 8.559 8.559 7.968 0.591
RESID 46 (D): N 119.849 119.849 118.814 1.035
RESID 46 (D): HA 4.713 4.713 4.550 0.163
RESID 46 (D): C 176.152 176.152 176.030 0.122
RESID 46 (D): CA 55.845 55.845 54.295 1.550
RESID 46 (D): CB 41.640 41.640 41.171 0.469
RESID 46 (D): H 7.707 7.707 8.193 -0.486
RESID 47 (A): N 124.027 124.027 121.381 2.646
RESID 47 (A): HA 4.608 4.608 4.567 0.041
RESID 47 (A): C 176.271 176.271 176.819 -0.548
RESID 47 (A): CA 50.721 50.721 52.505 -1.784
RESID 47 (A): CB 18.985 18.985 20.337 -1.352
RESID 47 (A): H 7.710 7.710 7.550 0.160
RESID 48 (Q): N 117.138 117.138 116.968 0.170
RESID 48 (Q): HA 4.115 4.115 4.000 0.115
RESID 48 (Q): C 175.907 175.907 175.510 0.397
RESID 48 (Q): CA 57.074 57.074 55.998 1.076
RESID 48 (Q): CB 30.504 30.504 26.161 4.343
RESID 48 (Q): H 7.562 7.562 8.136 -0.574
RESID 49 (K): N 121.265 121.265 118.957 2.308
RESID 49 (K): HA 4.149 4.149 4.057 0.092
RESID 49 (K): C 176.157 176.157 176.874 -0.717
RESID 49 (K): CA 56.337 56.337 58.234 -1.897
RESID 49 (K): CB 31.231 31.231 32.784 -1.553
RESID 49 (K): H 7.974 7.974 8.421 -0.447
RESID 50 (D): N 119.019 119.019 116.363 2.656
RESID 50 (D): HA 4.682 4.682 4.671 0.011
RESID 50 (D): C 175.466 175.466 175.936 -0.470
RESID 50 (D): CA 51.810 51.810 54.516 -2.706
RESID 50 (D): CB 39.955 39.955 42.378 -2.423
RESID 50 (D): H 7.523 7.523 7.797 -0.274
RESID 51 (V): N 121.906 121.906 116.464 5.442
RESID 51 (V): HA 3.861 3.861 4.084 -0.223
RESID 51 (V): C 178.158 178.158 175.754 2.404
RESID 51 (V): CA 64.804 64.804 63.594 1.210
RESID 51 (V): CB 31.831 31.831 33.092 -1.261
RESID 51 (V): H 7.618 7.618 8.040 -0.422
RESID 52 (D): N 119.692 119.692 122.601 -2.909
RESID 52 (D): HA 4.359 4.359 4.375 -0.016
RESID 52 (D): C 178.427 178.427 177.847 0.580
RESID 52 (D): CA 57.359 57.359 57.627 -0.268
RESID 52 (D): CB 40.921 40.921 39.920 1.001
RESID 52 (D): H 8.081 8.081 8.674 -0.593
RESID 53 (A): N 122.046 122.046 121.736 0.310
RESID 53 (A): HA 4.020 4.020 3.967 0.053
RESID 53 (A): C 180.602 180.602 179.313 1.289
RESID 53 (A): CA 54.730 54.730 54.791 -0.061
RESID 53 (A): CB 18.867 18.867 18.171 0.696
RESID 53 (A): H 7.538 7.538 8.512 -0.974
RESID 54 (V): N 117.817 117.817 117.384 0.433
RESID 54 (V): HA 3.350 3.350 3.609 -0.259
RESID 54 (V): C 177.718 177.718 177.496 0.222
RESID 54 (V): CA 66.667 66.667 65.412 1.255
RESID 54 (V): CB 31.715 31.715 31.627 0.088
RESID 54 (V): H 7.286 7.286 7.746 -0.460
RESID 55 (D): N 119.601 119.601 120.437 -0.836
RESID 55 (D): HA 4.287 4.287 4.396 -0.109
RESID 55 (D): C 178.508 178.508 178.083 0.425
RESID 55 (D): CA 57.618 57.618 57.047 0.571
RESID 55 (D): CB 41.227 41.227 40.498 0.729
RESID 55 (D): H 8.456 8.456 7.780 0.676
RESID 56 (K): N 117.890 117.890 120.157 -2.267
RESID 56 (K): HA 3.935 3.935 3.968 -0.033
RESID 56 (K): C 179.509 179.509 178.942 0.567
RESID 56 (K): CA 59.889 59.889 59.348 0.541
RESID 56 (K): CB 32.520 32.520 32.073 0.447
RESID 56 (K): H 7.921 7.921 7.660 0.261
RESID 57 (V): N 119.196 119.196 119.109 0.087
RESID 57 (V): HA 3.722 3.722 3.791 -0.069
RESID 57 (V): C 177.928 177.928 177.544 0.384
RESID 57 (V): CA 66.218 66.218 65.961 0.257
RESID 57 (V): CB 32.331 32.331 31.842 0.489
RESID 57 (V): H 7.292 7.292 7.348 -0.056
RESID 58 (M): N 115.902 115.902 117.696 -1.794
RESID 58 (M): HA 4.128 4.128 4.112 0.016
RESID 58 (M): C 178.952 178.952 178.166 0.786
RESID 58 (M): CA 57.582 57.582 58.426 -0.844
RESID 58 (M): CB 31.511 31.511 32.342 -0.831
RESID 58 (M): H 8.313 8.313 7.538 0.775
RESID 59 (K): N 118.845 118.845 120.810 -1.965
RESID 59 (K): HA 4.072 4.072 3.970 0.102
RESID 59 (K): C 179.149 179.149 178.418 0.731
RESID 59 (K): CA 59.160 59.160 59.279 -0.119
RESID 59 (K): CB 32.545 32.545 32.220 0.325
RESID 59 (K): H 8.563 8.563 8.569 -0.006
RESID 60 (E): N 119.868 119.868 119.473 0.395
RESID 60 (E): HA 4.032 4.032 3.961 0.071
RESID 60 (E): C 179.083 179.083 178.924 0.159
RESID 60 (E): CA 59.766 59.766 59.368 0.398
RESID 60 (E): CB 28.757 28.757 29.314 -0.557
RESID 60 (E): H 7.467 7.467 8.020 -0.553
RESID 61 (L): N 116.866 116.866 118.742 -1.876
RESID 61 (L): HA 3.967 3.967 3.934 0.033
RESID 61 (L): C 177.870 177.870 178.848 -0.978
RESID 61 (L): CA 57.251 57.251 57.410 -0.159
RESID 61 (L): CB 40.770 40.770 41.549 -0.779
RESID 61 (L): H 7.597 7.597 7.470 0.127
RESID 62 (D): N 115.773 115.773 118.046 -2.273
RESID 62 (D): HA 4.487 4.487 4.415 0.072
RESID 62 (D): C 178.871 178.871 178.235 0.636
RESID 62 (D): CA 56.121 56.121 56.353 -0.232
RESID 62 (D): CB 41.826 41.826 40.657 1.169
RESID 62 (D): H 7.509 7.509 7.785 -0.276
RESID 63 (E): N 119.120 119.120 118.021 1.099
RESID 63 (E): HA 4.131 4.131 4.136 -0.005
RESID 63 (E): C 176.937 176.937 177.375 -0.438
RESID 63 (E): CA 58.053 58.053 58.186 -0.133
RESID 63 (E): CB 30.119 30.119 30.125 -0.007
RESID 63 (E): H 8.068 8.068 7.967 0.101
RESID 64 (N): N 117.779 117.779 115.639 2.140
RESID 64 (N): HA 5.122 5.122 4.867 0.255
RESID 64 (N): C 176.299 176.299 176.066 0.233
RESID 64 (N): CA 52.221 52.221 53.050 -0.829
RESID 64 (N): CB 38.943 38.943 39.749 -0.806
RESID 64 (N): H 7.719 7.719 8.041 -0.322
RESID 65 (G): N 106.860 106.860 108.990 -2.130
RESID 65 (G): C 174.113 174.113 173.130 0.983
RESID 65 (G): CA 47.965 47.965 46.374 1.591
RESID 65 (G): H 7.705 7.705 8.579 -0.874
RESID 66 (D): N 115.761 115.761 117.855 -2.094
RESID 66 (D): HA 4.837 4.837 4.711 0.126
RESID 66 (D): C 177.865 177.865 174.704 3.161
RESID 66 (D): CA 54.199 54.199 53.621 0.578
RESID 66 (D): CB 40.784 40.784 40.452 0.332
RESID 66 (D): H 8.266 8.266 7.906 0.360
RESID 67 (G): N 109.034 109.034 107.895 1.139
RESID 67 (G): C 172.364 172.364 172.492 -0.128
RESID 67 (G): CA 45.136 45.136 45.083 0.053
RESID 67 (G): H 8.237 8.237 7.489 0.748
RESID 68 (E): N 117.964 117.964 120.029 -2.065
RESID 68 (E): HA 5.169 5.169 4.534 0.635
RESID 68 (E): C 176.201 176.201 176.069 0.132
RESID 68 (E): CA 55.328 55.328 55.687 -0.359
RESID 68 (E): CB 33.900 33.900 31.377 2.523
RESID 68 (E): H 8.415 8.415 8.394 0.021
RESID 69 (V): N 116.232 116.232 116.941 -0.709
RESID 69 (V): HA 4.901 4.901 4.958 -0.057
RESID 69 (V): C 174.378 174.378 174.619 -0.241
RESID 69 (V): CA 59.551 59.551 59.706 -0.155
RESID 69 (V): CB 35.098 35.098 35.057 0.041
RESID 69 (V): H 9.134 9.134 8.587 0.547
RESID 70 (D): N 121.337 121.337 122.289 -0.952
RESID 70 (D): HA 5.531 5.531 4.949 0.582
RESID 70 (D): C 176.081 176.081 177.333 -1.252
RESID 70 (D): CA 51.315 51.315 52.581 -1.266
RESID 70 (D): CB 42.873 42.873 44.278 -1.405
RESID 70 (D): H 8.233 8.233 8.191 0.042
RESID 71 (F): N 119.131 119.131 120.712 -1.581
RESID 71 (F): HA 3.449 3.449 3.798 -0.349
RESID 71 (F): C 176.693 176.693 176.666 0.027
RESID 71 (F): CA 61.576 61.576 61.594 -0.018
RESID 71 (F): CB 40.468 40.468 39.183 1.285
RESID 71 (F): H 9.370 9.370 8.661 0.709
RESID 72 (Q): N 116.462 116.462 117.600 -1.138
RESID 72 (Q): HA 3.438 3.438 3.776 -0.338
RESID 72 (Q): C 177.396 177.396 178.021 -0.625
RESID 72 (Q): CA 60.767 60.767 59.378 1.389
RESID 72 (Q): CB 28.783 28.783 28.305 0.478
RESID 72 (Q): H 8.096 8.096 8.050 0.046
RESID 73 (E): N 119.541 119.541 118.432 1.109
RESID 73 (E): HA 3.987 3.987 4.098 -0.111
RESID 73 (E): C 178.861 178.861 178.185 0.676
RESID 73 (E): CA 59.279 59.279 58.837 0.442
RESID 73 (E): CB 30.306 30.306 29.328 0.978
RESID 73 (E): H 8.139 8.139 8.598 -0.459
RESID 74 (Y): N 122.065 122.065 120.920 1.145
RESID 74 (Y): HA 4.322 4.322 4.286 0.036
RESID 74 (Y): C 175.562 175.562 176.940 -1.378
RESID 74 (Y): CA 60.327 60.327 60.858 -0.530
RESID 74 (Y): CB 36.867 36.867 39.087 -2.220
RESID 74 (Y): H 8.157 8.157 7.935 0.222
RESID 75 (V): N 119.872 119.872 117.639 2.233
RESID 75 (V): HA 2.670 2.670 2.803 -0.133
RESID 75 (V): C 177.425 177.425 177.631 -0.206
RESID 75 (V): CA 67.001 67.001 65.746 1.254
RESID 75 (V): CB 30.701 30.701 30.453 0.248
RESID 75 (V): H 7.915 7.915 7.893 0.022
RESID 76 (V): N 119.169 119.169 118.313 0.856
RESID 76 (V): HA 3.350 3.350 3.625 -0.275
RESID 76 (V): C 178.933 178.933 177.331 1.602
RESID 76 (V): CA 66.800 66.800 65.728 1.071
RESID 76 (V): CB 31.600 31.600 31.809 -0.209
RESID 76 (V): H 7.545 7.545 7.281 0.264
RESID 77 (L): N 121.356 121.356 119.956 1.400
RESID 77 (L): HA 4.179 4.179 3.960 0.219
RESID 77 (L): C 179.226 179.226 178.591 0.635
RESID 77 (L): CA 58.273 58.273 57.826 0.447
RESID 77 (L): CB 41.992 41.992 40.944 1.048
RESID 77 (L): H 7.789 7.789 7.656 0.133
RESID 78 (V): N 119.358 119.358 118.462 0.896
RESID 78 (V): HA 3.453 3.453 3.527 -0.074
RESID 78 (V): C 180.653 180.653 177.643 3.010
RESID 78 (V): CA 67.253 67.253 66.306 0.947
RESID 78 (V): CB 31.392 31.392 30.924 0.468
RESID 78 (V): H 8.350 8.350 7.393 0.957
RESID 79 (A): N 125.018 125.018 120.399 4.619
RESID 79 (A): HA 4.038 4.038 3.913 0.125
RESID 79 (A): C 178.321 178.321 178.777 -0.456
RESID 79 (A): CA 56.081 56.081 54.666 1.415
RESID 79 (A): CB 18.289 18.289 17.724 0.566
RESID 79 (A): H 9.009 9.009 7.540 1.469
RESID 80 (A): N 121.933 121.933 122.153 -0.220
RESID 80 (A): HA 4.003 4.003 4.066 -0.063
RESID 80 (A): C 181.548 181.548 178.791 2.757
RESID 80 (A): CA 55.419 55.419 54.297 1.122
RESID 80 (A): CB 17.669 17.669 18.358 -0.689
RESID 80 (A): H 8.311 8.311 7.248 1.063
RESID 81 (L): N 117.563 117.563 118.102 -0.539
RESID 81 (L): HA 4.033 4.033 3.874 0.159
RESID 81 (L): C 178.536 178.536 178.299 0.237
RESID 81 (L): CA 57.663 57.663 57.303 0.360
RESID 81 (L): CB 41.953 41.953 41.624 0.329
RESID 81 (L): H 8.056 8.056 7.443 0.613
RESID 82 (T): N 117.473 117.473 115.741 1.732
RESID 82 (T): HA 3.669 3.669 3.408 0.261
RESID 82 (T): C 176.658 176.658 176.186 0.472
RESID 82 (T): CA 68.836 68.836 66.543 2.293
RESID 82 (T): CB 67.515 67.515 68.196 -0.681
RESID 82 (T): H 8.299 8.299 7.874 0.425
RESID 83 (V): N 121.111 121.111 121.464 -0.353
RESID 83 (V): HA 3.126 3.126 3.796 -0.670
RESID 83 (V): C 176.323 176.323 177.143 -0.820
RESID 83 (V): CA 65.247 65.247 65.540 -0.293
RESID 83 (V): CB 31.022 31.022 30.964 0.058
RESID 83 (V): H 7.953 7.953 7.343 0.610
RESID 84 (A): N 117.068 117.068 120.810 -3.742
RESID 84 (A): HA 4.573 4.573 3.804 0.769
RESID 84 (A): C 177.919 177.919 178.719 -0.800
RESID 84 (A): CA 54.020 54.020 54.982 -0.962
RESID 84 (A): CB 20.943 20.943 18.455 2.488
RESID 84 (A): H 7.105 7.105 7.780 -0.675
RESID 85 (C): N 112.195 112.195 113.247 -1.052
RESID 85 (C): HA 4.540 4.540 4.332 0.208
RESID 85 (C): C 173.282 173.282 174.689 -1.407
RESID 85 (C): CA 60.342 60.342 60.837 -0.495
RESID 85 (C): CB 32.440 32.440 29.270 3.170
RESID 85 (C): H 7.371 7.371 7.451 -0.080
RESID 86 (N): N 118.815 118.815 119.677 -0.862
RESID 86 (N): HA 4.497 4.497 4.697 -0.200
RESID 86 (N): CA 54.737 54.737 53.083 1.654
RESID 86 (N): CB 42.130 42.130 37.637 4.493
RESID 86 (N): H 8.347 8.347 8.238 0.109
RESID 87 (N): HA 4.325 4.325 5.012 -0.687
RESID 87 (N): C 176.216 176.216 174.310 1.906
RESID 87 (N): CA 56.570 56.570 52.779 3.791
RESID 87 (N): CB 38.479 38.479 39.244 -0.765
RESID 88 (F): N 120.522 120.522 123.461 -2.939
RESID 88 (F): HA 4.097 4.097 4.216 -0.119
RESID 88 (F): C 176.803 176.803 174.168 2.635
RESID 88 (F): CA 61.023 61.023 59.886 1.137
RESID 88 (F): CB 39.682 39.682 39.744 -0.062
RESID 88 (F): H 8.642 8.642 8.637 0.005
RESID 89 (F): N 112.727 112.727 114.324 -1.597
RESID 89 (F): HA 3.803 3.803 4.466 -0.663
RESID 89 (F): C 173.691 173.691 175.991 -2.300
RESID 89 (F): CA 59.208 59.208 57.863 1.345
RESID 89 (F): CB 39.029 39.029 39.150 -0.121
RESID 89 (F): H 7.408 7.408 8.325 -0.917
RESID 90 (W): N 118.731 118.731 120.770 -2.039
RESID 90 (W): HA 4.590 4.590 4.538 0.052
RESID 90 (W): C 175.269 175.269 176.551 -1.282
RESID 90 (W): CA 56.840 56.840 59.314 -2.474
RESID 90 (W): CB 31.400 31.400 29.813 1.587
RESID 90 (W): H 7.359 7.359 8.195 -0.836
RESID 91 (E): N 121.302 121.302 117.815 3.487
RESID 91 (E): HA 4.342 4.342 4.468 -0.126
RESID 91 (E): C 176.081 176.081 175.397 0.684
RESID 91 (E): CA 56.857 56.857 56.048 0.809
RESID 91 (E): CB 30.548 30.548 31.443 -0.895
RESID 91 (E): H 7.766 7.766 7.934 -0.168
RESID 92 (N): N 120.522 120.522 124.084 -3.562
RESID 92 (N): HA 4.767 4.767 4.444 0.323
RESID 92 (N): C 174.283 174.283 175.081 -0.798
RESID 92 (N): CA 53.407 53.407 53.443 -0.035
RESID 92 (N): CB 39.276 39.276 37.981 1.295
RESID 92 (N): H 8.462 8.462 8.808 -0.346
N HA C CA CB H
RESID 3 (E): 1.813 0.040 0.762 1.347 -0.266 0.173
RESID 4 (L): 0.824 -0.045 0.238 0.512 0.487 1.194
RESID 5 (E): 0.143 -0.754 0.287 0.480 -0.390 0.256
RESID 6 (T): 2.062 -0.258 0.774 3.069 -0.011 0.873
RESID 7 (A): 0.798 0.253 0.295 0.564 -0.135 0.286
RESID 8 (M): 0.095 0.533 1.224 -0.167 -2.390 0.323
RESID 9 (E): 0.473 0.056 0.180 1.355 -0.118 0.820
RESID 10 (T): 1.975 -0.010 -0.170 1.084 -1.012 0.698
RESID 11 (L): -1.119 -0.281 2.773 2.288 -0.281 0.639
RESID 12 (I): 1.075 -0.145 -1.369 2.340 1.526 0.030
RESID 13 (N): 1.468 -0.165 1.519 0.510 -0.159 0.531
RESID 14 (V): 5.312 0.446 -0.116 1.005 0.584 1.583
RESID 15 (F): -1.947 -0.292 0.993 -0.049 0.362 -0.751
RESID 16 (H): 1.888 0.867 0.958 -1.160 1.559 1.166
RESID 17 (A): -0.303 -0.230 -0.662 0.171 -0.042 1.164
RESID 18 (H): -3.246 -0.233 ----- 0.449 2.756 -0.401
RESID 19 (S): 5.664 -0.154 0.712 0.266 -0.791 1.723
RESID 20 (G): -1.376 ----- -0.843 -0.629 ----- 0.705
RESID 21 (K): -0.984 -0.036 -0.727 -0.480 0.312 -0.203
RESID 22 (E): 0.695 -0.144 0.162 0.616 -1.852 -0.439
RESID 23 (G): 0.440 ----- 0.808 1.495 ----- 0.053
RESID 24 (D): 4.050 -0.061 0.084 0.521 1.436 0.046
RESID 25 (K): 4.583 0.303 -2.388 -2.084 -0.068 -0.192
RESID 26 (Y): 1.861 0.598 -0.238 -1.777 -0.853 0.599
RESID 27 (K): -0.900 0.886 -1.507 -1.087 4.093 0.160
RESID 28 (L): 0.374 0.117 0.985 -1.259 0.397 0.554
RESID 29 (S): 0.132 0.446 0.449 0.704 0.088 0.181
RESID 30 (K): 2.667 -0.339 -0.361 2.249 -0.569 0.199
RESID 31 (K): 0.723 0.226 -0.134 0.033 0.374 0.834
RESID 32 (Q): 2.604 0.016 1.178 0.442 0.244 0.089
RESID 33 (L): 0.324 0.251 -1.119 -0.940 -1.131 1.384
RESID 34 (K): 2.581 -0.220 -1.246 1.343 -0.160 0.542
RESID 35 (E): -2.006 -0.077 0.365 0.492 -0.333 -0.168
RESID 36 (L): 3.022 -0.341 0.210 1.465 1.304 -0.204
RESID 37 (L): -0.387 -0.126 -0.933 -0.374 0.006 -0.153
RESID 38 (Q): -3.709 -0.265 -1.385 0.007 0.425 0.095
RESID 39 (T): -6.860 0.297 -0.054 -1.991 1.326 0.021
RESID 40 (E): -2.515 0.507 -1.381 -1.716 0.637 0.417
RESID 41 (L): 1.177 0.778 0.063 -2.469 -0.650 -0.508
RESID 42 (S): -0.061 -0.179 1.807 2.925 0.982 -1.252
RESID 43 (G): 7.229 ----- 2.796 1.693 ----- 1.143
RESID 44 (F): 2.838 0.465 0.662 -3.312 -2.482 0.107
RESID 45 (L): 1.285 0.056 1.497 0.145 -0.199 0.591
RESID 46 (D): 1.035 0.163 0.122 1.550 0.469 -0.486
RESID 47 (A): 2.646 0.041 -0.548 -1.784 -1.352 0.160
RESID 48 (Q): 0.170 0.115 0.397 1.076 4.343 -0.574
RESID 49 (K): 2.308 0.092 -0.717 -1.897 -1.553 -0.447
RESID 50 (D): 2.656 0.011 -0.470 -2.706 -2.423 -0.274
RESID 51 (V): 5.442 -0.223 2.404 1.210 -1.261 -0.422
RESID 52 (D): -2.909 -0.016 0.580 -0.268 1.001 -0.593
RESID 53 (A): 0.310 0.053 1.289 -0.061 0.696 -0.974
RESID 54 (V): 0.433 -0.259 0.222 1.255 0.088 -0.460
RESID 55 (D): -0.836 -0.109 0.425 0.571 0.729 0.676
RESID 56 (K): -2.267 -0.033 0.567 0.541 0.447 0.261
RESID 57 (V): 0.087 -0.069 0.384 0.257 0.489 -0.056
RESID 58 (M): -1.794 0.016 0.786 -0.844 -0.831 0.775
RESID 59 (K): -1.965 0.102 0.731 -0.119 0.325 -0.006
RESID 60 (E): 0.395 0.071 0.159 0.398 -0.557 -0.553
RESID 61 (L): -1.876 0.033 -0.978 -0.159 -0.779 0.127
RESID 62 (D): -2.273 0.072 0.636 -0.232 1.169 -0.276
RESID 63 (E): 1.099 -0.005 -0.438 -0.133 -0.007 0.101
RESID 64 (N): 2.140 0.255 0.233 -0.829 -0.806 -0.322
RESID 65 (G): -2.130 ----- 0.983 1.591 ----- -0.874
RESID 66 (D): -2.094 0.126 3.161 0.578 0.332 0.360
RESID 67 (G): 1.139 ----- -0.128 0.053 ----- 0.748
RESID 68 (E): -2.065 0.635 0.132 -0.359 2.523 0.021
RESID 69 (V): -0.709 -0.057 -0.241 -0.155 0.041 0.547
RESID 70 (D): -0.952 0.582 -1.252 -1.266 -1.405 0.042
RESID 71 (F): -1.581 -0.349 0.027 -0.018 1.285 0.709
RESID 72 (Q): -1.138 -0.338 -0.625 1.389 0.478 0.046
RESID 73 (E): 1.109 -0.111 0.676 0.442 0.978 -0.459
RESID 74 (Y): 1.145 0.036 -1.378 -0.530 -2.220 0.222
RESID 75 (V): 2.233 -0.133 -0.206 1.254 0.248 0.022
RESID 76 (V): 0.856 -0.275 1.602 1.071 -0.209 0.264
RESID 77 (L): 1.400 0.219 0.635 0.447 1.048 0.133
RESID 78 (V): 0.896 -0.074 3.010 0.947 0.468 0.957
RESID 79 (A): 4.619 0.125 -0.456 1.415 0.566 1.469
RESID 80 (A): -0.220 -0.063 2.757 1.122 -0.689 1.063
RESID 81 (L): -0.539 0.159 0.237 0.360 0.329 0.613
RESID 82 (T): 1.732 0.261 0.472 2.293 -0.681 0.425
RESID 83 (V): -0.353 -0.670 -0.820 -0.293 0.058 0.610
RESID 84 (A): -3.742 0.769 -0.800 -0.962 2.488 -0.675
RESID 85 (C): -1.052 0.208 -1.407 -0.495 3.170 -0.080
RESID 86 (N): -0.862 -0.200 ----- 1.654 4.493 0.109
RESID 87 (N): ----- -0.687 1.906 3.791 -0.765 -----
RESID 88 (F): -2.939 -0.119 2.635 1.137 -0.062 0.005
RESID 89 (F): -1.597 -0.663 -2.300 1.345 -0.121 -0.917
RESID 90 (W): -2.039 0.052 -1.282 -2.474 1.587 -0.836
RESID 91 (E): 3.487 -0.126 0.684 0.809 -0.895 -0.168
RESID 92 (N): -3.562 0.323 -0.798 -0.035 1.295 -0.346
DATA CS_STAT_INFO N RMS: 2.376 ppm Count: 90 Average Difference: -0.362 +/- 2.361 ppm
DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 96 Average Difference: -0.044 +/- 0.317 ppm
DATA CS_STAT_INFO C RMS: 1.169 ppm Count: 89 Average Difference: -0.227 +/- 1.154 ppm
DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 91 Average Difference: -0.253 +/- 1.308 ppm
DATA CS_STAT_INFO CB RMS: 1.346 ppm Count: 86 Average Difference: -0.231 +/- 1.333 ppm
DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 90 Average Difference: -0.188 +/- 0.620 ppm