For BMRB entry 19585:
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For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 2 (E): N 124.541 124.541 122.108 2.433
RESID 2 (E): HA 4.370 4.370 4.453 -0.083
RESID 2 (E): C 175.591 175.591 175.506 0.085
RESID 2 (E): CA 55.941 55.941 56.419 -0.478
RESID 2 (E): CB 30.008 30.008 30.320 -0.312
RESID 2 (E): H 8.763 8.763 8.620 0.143
RESID 3 (K): N 123.564 123.564 119.222 4.342
RESID 3 (K): HA 4.289 4.289 4.531 -0.242
RESID 3 (K): C 176.040 176.040 175.058 0.982
RESID 3 (K): CA 55.997 55.997 54.462 1.535
RESID 3 (K): CB 32.657 32.657 34.505 -1.848
RESID 3 (K): H 8.455 8.455 7.785 0.670
RESID 4 (R): N 123.374 123.374 121.713 1.661
RESID 4 (R): HA 4.623 4.623 4.504 0.119
RESID 4 (R): C 174.021 174.021 174.727 -0.706
RESID 4 (R): CA 53.459 53.459 55.084 -1.625
RESID 4 (R): CB 29.919 29.919 30.131 -0.212
RESID 4 (R): H 8.294 8.294 8.541 -0.247
RESID 5 (P): HA 4.418 4.418 4.503 -0.085
RESID 5 (P): C 176.696 176.696 176.429 0.267
RESID 5 (P): CA 62.686 62.686 63.344 -0.658
RESID 5 (P): CB 31.882 31.882 32.451 -0.569
RESID 6 (R): N 121.552 121.552 120.297 1.255
RESID 6 (R): HA 4.341 4.341 4.439 -0.098
RESID 6 (R): C 176.424 176.424 175.230 1.194
RESID 6 (R): CA 56.006 56.006 55.149 0.857
RESID 6 (R): CB 30.430 30.430 28.583 1.847
RESID 6 (R): H 8.419 8.419 8.178 0.241
RESID 7 (T): N 115.248 115.248 112.270 2.978
RESID 7 (T): HA 4.324 4.324 4.279 0.045
RESID 7 (T): C 174.013 174.013 174.558 -0.545
RESID 7 (T): CA 61.136 61.136 63.526 -2.390
RESID 7 (T): CB 69.546 69.546 68.172 1.374
RESID 7 (T): H 8.074 8.074 7.722 0.352
RESID 8 (E): N 124.006 124.006 120.557 3.449
RESID 8 (E): HA 4.125 4.125 4.149 -0.024
RESID 8 (E): C 175.398 175.398 174.893 0.505
RESID 8 (E): CA 56.663 56.663 54.440 2.223
RESID 8 (E): CB 30.203 30.203 30.249 -0.046
RESID 8 (E): H 8.277 8.277 8.296 -0.019
RESID 9 (F): N 118.514 118.514 114.529 3.985
RESID 9 (F): HA 4.955 4.955 4.185 0.770
RESID 9 (F): C 175.936 175.936 174.452 1.484
RESID 9 (F): CA 55.393 55.393 57.703 -2.310
RESID 9 (F): CB 40.366 40.366 36.967 3.399
RESID 9 (F): H 7.995 7.995 7.940 0.055
RESID 10 (S): N 119.578 119.578 117.815 1.763
RESID 10 (S): HA 4.571 4.571 4.476 0.096
RESID 10 (S): C 174.977 174.977 176.038 -1.061
RESID 10 (S): CA 56.762 56.762 57.013 -0.251
RESID 10 (S): CB 65.096 65.096 65.324 -0.228
RESID 10 (S): H 9.115 9.115 8.200 0.915
RESID 11 (E): N 121.401 121.401 122.379 -0.978
RESID 11 (E): HA 4.020 4.020 4.022 -0.002
RESID 11 (E): C 178.918 178.918 178.629 0.289
RESID 11 (E): CA 59.612 59.612 60.497 -0.885
RESID 11 (E): CB 28.450 28.450 29.639 -1.189
RESID 11 (E): H 9.034 9.034 9.000 0.034
RESID 12 (E): N 117.977 117.977 118.911 -0.934
RESID 12 (E): HA 3.993 3.993 4.015 -0.022
RESID 12 (E): C 179.489 179.489 179.373 0.116
RESID 12 (E): CA 59.448 59.448 59.803 -0.355
RESID 12 (E): CB 28.574 28.574 29.204 -0.630
RESID 12 (E): H 8.554 8.554 7.851 0.703
RESID 13 (Q): N 119.707 119.707 118.278 1.429
RESID 13 (Q): HA 3.805 3.805 4.123 -0.318
RESID 13 (Q): C 177.230 177.230 178.501 -1.271
RESID 13 (Q): CA 58.867 58.867 58.462 0.405
RESID 13 (Q): CB 27.840 27.840 27.975 -0.135
RESID 13 (Q): H 7.781 7.781 8.292 -0.511
RESID 14 (K): N 118.090 118.090 120.717 -2.627
RESID 14 (K): HA 3.295 3.295 3.744 -0.449
RESID 14 (K): C 178.112 178.112 178.926 -0.814
RESID 14 (K): CA 60.137 60.137 59.704 0.433
RESID 14 (K): CB 32.002 32.002 32.249 -0.247
RESID 14 (K): H 8.225 8.225 8.585 -0.360
RESID 15 (K): N 117.469 117.469 118.711 -1.242
RESID 15 (K): HA 4.067 4.067 3.889 0.178
RESID 15 (K): C 178.895 178.895 178.666 0.229
RESID 15 (K): CA 58.979 58.979 59.977 -0.998
RESID 15 (K): CB 32.140 32.140 31.776 0.363
RESID 15 (K): H 7.782 7.782 7.776 0.006
RESID 16 (A): N 121.158 121.158 121.686 -0.528
RESID 16 (A): HA 4.109 4.109 4.040 0.069
RESID 16 (A): C 179.645 179.645 179.791 -0.146
RESID 16 (A): CA 54.699 54.699 54.761 -0.062
RESID 16 (A): CB 18.931 18.931 18.078 0.853
RESID 16 (A): H 7.624 7.624 7.337 0.287
RESID 17 (L): N 119.559 119.559 118.003 1.556
RESID 17 (L): HA 3.569 3.569 3.432 0.137
RESID 17 (L): C 178.076 178.076 178.303 -0.227
RESID 17 (L): CA 57.555 57.555 58.041 -0.486
RESID 17 (L): CB 38.604 38.604 40.537 -1.933
RESID 17 (L): H 8.106 8.106 7.729 0.377
RESID 18 (D): N 119.158 119.158 118.734 0.424
RESID 18 (D): HA 4.530 4.530 4.800 -0.270
RESID 18 (D): C 178.373 178.373 178.614 -0.241
RESID 18 (D): CA 57.560 57.560 57.219 0.341
RESID 18 (D): CB 40.147 40.147 41.165 -1.018
RESID 18 (D): H 7.793 7.793 7.766 0.027
RESID 19 (L): N 118.661 118.661 119.473 -0.812
RESID 19 (L): HA 4.282 4.282 4.162 0.120
RESID 19 (L): C 179.010 179.010 178.500 0.510
RESID 19 (L): CA 58.028 58.028 57.369 0.659
RESID 19 (L): CB 41.953 41.953 41.792 0.161
RESID 19 (L): H 7.760 7.760 7.832 -0.072
RESID 20 (A): HA 4.034 4.034 4.367 -0.333
RESID 20 (A): C 178.016 178.016 178.439 -0.423
RESID 20 (A): CA 55.402 55.402 53.718 1.684
RESID 20 (A): CB 18.754 18.754 19.691 -0.937
RESID 20 (A): H 7.010 7.010 7.562 -0.552
RESID 21 (F): N 119.009 119.009 118.618 0.391
RESID 21 (F): HA 4.698 4.698 4.489 0.209
RESID 21 (F): C 175.561 175.561 175.137 0.424
RESID 21 (F): CA 56.915 56.915 59.710 -2.795
RESID 21 (F): H 8.579 8.579 8.302 0.277
RESID 23 (F): N 115.672 115.672 117.633 -1.961
RESID 23 (F): HA 4.355 4.355 4.192 0.163
RESID 24 (D): N 119.725 119.725 116.320 3.405
RESID 24 (D): HA 4.945 4.945 4.643 0.302
RESID 24 (D): C 175.424 175.424 175.495 -0.071
RESID 24 (D): CA 55.794 55.794 52.563 3.231
RESID 24 (D): CB 29.988 29.988 39.762 -9.774
RESID 24 (D): H 8.286 8.286 8.242 0.044
RESID 25 (R): N 124.145 124.145 114.935 9.210
RESID 25 (R): HA 4.261 4.261 3.167 1.094
RESID 25 (R): C 175.296 175.296 174.650 0.646
RESID 25 (R): CA 56.053 56.053 56.909 -0.856
RESID 25 (R): CB 32.743 32.743 26.348 6.395
RESID 25 (R): H 8.398 8.398 7.334 1.064
RESID 26 (R): N 122.273 122.273 118.254 4.019
RESID 26 (R): HA 4.404 4.404 4.121 0.283
RESID 26 (R): C 174.287 174.287 177.612 -3.325
RESID 26 (R): CA 53.127 53.127 54.962 -1.835
RESID 26 (R): CB 31.506 31.506 30.621 0.885
RESID 26 (R): H 8.110 8.110 7.167 0.943
RESID 27 (L): N 123.602 123.602 117.947 5.655
RESID 27 (L): HA 4.428 4.428 4.147 0.281
RESID 27 (L): C 176.021 176.021 174.952 1.069
RESID 27 (L): CA 54.345 54.345 55.571 -1.226
RESID 27 (L): CB 40.002 40.002 40.487 -0.485
RESID 27 (L): H 8.506 8.506 8.968 -0.462
RESID 28 (T): N 117.302 117.302 107.771 9.531
RESID 28 (T): HA 4.688 4.688 4.812 -0.124
RESID 28 (T): C 173.074 173.074 173.572 -0.498
RESID 28 (T): CA 59.395 59.395 58.769 0.626
RESID 28 (T): CB 68.448 68.448 69.677 -1.228
RESID 28 (T): H 7.542 7.542 7.653 -0.111
RESID 29 (P): HA 4.123 4.123 4.163 -0.040
RESID 29 (P): C 179.121 179.121 179.144 -0.023
RESID 29 (P): CA 65.848 65.848 66.368 -0.520
RESID 29 (P): CB 31.539 31.539 31.756 -0.217
RESID 30 (E): N 116.125 116.125 115.856 0.269
RESID 30 (E): HA 4.140 4.140 4.203 -0.063
RESID 30 (E): CA 60.175 60.175 58.884 1.291
RESID 30 (E): CB 28.432 28.432 29.238 -0.807
RESID 30 (E): H 9.126 9.126 9.052 0.074
RESID 31 (W): N 124.774 124.774 120.452 4.322
RESID 31 (W): HA 4.654 4.654 4.681 -0.027
RESID 31 (W): C 176.957 176.957 178.295 -1.338
RESID 31 (W): CA 56.284 56.284 59.797 -3.513
RESID 31 (W): CB 30.397 30.397 30.411 -0.014
RESID 31 (W): H 7.900 7.900 7.961 -0.061
RESID 32 (R): N 118.306 118.306 119.712 -1.406
RESID 32 (R): HA 3.503 3.503 4.011 -0.508
RESID 32 (R): C 177.825 177.825 178.625 -0.800
RESID 32 (R): CA 59.947 59.947 61.027 -1.080
RESID 32 (R): CB 30.754 30.754 30.022 0.732
RESID 32 (R): H 8.629 8.629 9.137 -0.508
RESID 33 (R): N 118.366 118.366 117.687 0.679
RESID 33 (R): HA 3.942 3.942 4.105 -0.163
RESID 33 (R): C 178.329 178.329 178.123 0.206
RESID 33 (R): CA 59.220 59.220 58.852 0.368
RESID 33 (R): CB 29.737 29.737 29.492 0.245
RESID 33 (R): H 8.164 8.164 7.651 0.513
RESID 34 (Y): N 120.565 120.565 121.681 -1.116
RESID 34 (Y): HA 4.087 4.087 4.126 -0.039
RESID 34 (Y): C 177.395 177.395 177.338 0.057
RESID 34 (Y): CA 61.817 61.817 61.082 0.735
RESID 34 (Y): CB 38.026 38.026 38.433 -0.407
RESID 34 (Y): H 7.983 7.983 7.427 0.556
RESID 35 (L): N 118.260 118.260 118.268 -0.008
RESID 35 (L): HA 3.430 3.430 3.897 -0.467
RESID 35 (L): C 178.458 178.458 179.182 -0.724
RESID 35 (L): CA 57.288 57.288 57.736 -0.448
RESID 35 (L): CB 42.089 42.089 41.702 0.387
RESID 35 (L): H 8.376 8.376 8.683 -0.307
RESID 36 (S): N 113.787 113.787 113.843 -0.056
RESID 36 (S): HA 4.069 4.069 4.151 -0.082
RESID 36 (S): C 178.481 178.481 176.641 1.840
RESID 36 (S): CA 60.901 60.901 61.396 -0.495
RESID 36 (S): CB 63.222 63.222 62.953 0.270
RESID 36 (S): H 7.860 7.860 8.058 -0.198
RESID 37 (Q): N 119.515 119.515 121.793 -2.278
RESID 37 (Q): HA 4.225 4.225 4.029 0.196
RESID 37 (Q): C 174.789 174.789 177.298 -2.509
RESID 37 (Q): CA 55.821 55.821 58.386 -2.565
RESID 37 (Q): CB 29.728 29.728 28.547 1.181
RESID 37 (Q): H 7.744 7.744 7.796 -0.052
RESID 38 (R): N 126.791 126.791 115.541 11.250
RESID 38 (R): HA 4.101 4.101 4.468 -0.367
RESID 38 (R): C 180.785 180.785 176.616 4.169
RESID 38 (R): CA 57.062 57.062 54.690 2.372
RESID 38 (R): CB 29.668 29.668 30.243 -0.575
RESID 38 (R): H 7.795 7.795 7.623 0.172
RESID 39 (L): N 113.908 113.908 120.960 -7.052
RESID 39 (L): HA 4.331 4.331 4.334 -0.003
RESID 39 (L): C 177.373 177.373 177.367 0.006
RESID 39 (L): CA 54.274 54.274 55.058 -0.784
RESID 39 (L): CB 42.469 42.469 42.938 -0.468
RESID 39 (L): H 8.080 8.080 7.371 0.709
RESID 40 (G): N 109.188 109.188 107.704 1.484
RESID 40 (G): C 174.050 174.050 173.477 0.573
RESID 40 (G): CA 46.540 46.540 45.867 0.673
RESID 40 (G): H 7.597 7.597 7.728 -0.131
RESID 41 (L): N 118.237 118.237 113.124 5.113
RESID 41 (L): HA 4.678 4.678 4.807 -0.129
RESID 41 (L): C 175.741 175.741 174.671 1.070
RESID 41 (L): CA 51.977 51.977 52.979 -1.002
RESID 41 (L): CB 46.181 46.181 43.385 2.796
RESID 41 (L): H 7.118 7.118 7.247 -0.129
RESID 42 (N): N 119.260 119.260 116.425 2.835
RESID 42 (N): HA 4.712 4.712 4.880 -0.168
RESID 42 (N): C 176.294 176.294 176.466 -0.172
RESID 42 (N): CA 52.300 52.300 52.409 -0.109
RESID 42 (N): CB 38.684 38.684 40.260 -1.576
RESID 42 (N): H 8.877 8.877 8.508 0.369
RESID 43 (E): N 120.734 120.734 120.837 -0.103
RESID 43 (E): HA 3.656 3.656 3.998 -0.342
RESID 43 (E): C 178.035 178.035 178.536 -0.501
RESID 43 (E): CA 61.358 61.358 60.451 0.907
RESID 43 (E): CB 29.466 29.466 29.522 -0.056
RESID 43 (E): H 8.953 8.953 8.959 -0.006
RESID 44 (E): N 119.055 119.055 119.175 -0.120
RESID 44 (E): HA 4.111 4.111 4.161 -0.050
RESID 44 (E): C 179.071 179.071 178.846 0.225
RESID 44 (E): CA 59.336 59.336 59.416 -0.080
RESID 44 (E): CB 28.181 28.181 29.188 -1.007
RESID 44 (E): H 8.577 8.577 8.838 -0.261
RESID 45 (Q): N 118.627 118.627 117.920 0.707
RESID 45 (Q): HA 4.109 4.109 4.459 -0.350
RESID 45 (Q): C 178.782 178.782 178.908 -0.126
RESID 45 (Q): CA 58.887 58.887 58.048 0.839
RESID 45 (Q): CB 29.344 29.344 28.619 0.726
RESID 45 (Q): H 7.941 7.941 8.149 -0.208
RESID 46 (I): N 118.838 118.838 121.157 -2.319
RESID 46 (I): HA 3.640 3.640 3.913 -0.273
RESID 46 (I): C 177.392 177.392 178.461 -1.069
RESID 46 (I): CA 64.251 64.251 64.441 -0.189
RESID 46 (I): CB 36.949 36.949 36.872 0.077
RESID 46 (I): H 7.473 7.473 7.850 -0.377
RESID 47 (E): N 119.007 119.007 120.044 -1.037
RESID 47 (E): HA 3.855 3.855 4.007 -0.152
RESID 47 (E): C 178.674 178.674 179.366 -0.692
RESID 47 (E): CA 59.641 59.641 59.763 -0.122
RESID 47 (E): CB 28.924 28.924 29.110 -0.186
RESID 47 (E): H 8.169 8.169 8.694 -0.525
RESID 48 (R): N 118.349 118.349 120.572 -2.223
RESID 48 (R): HA 4.024 4.024 4.207 -0.183
RESID 48 (R): C 178.682 178.682 178.394 0.288
RESID 48 (R): CA 59.590 59.590 59.198 0.392
RESID 48 (R): CB 29.969 29.969 29.987 -0.018
RESID 48 (R): H 8.299 8.299 7.981 0.318
RESID 49 (W): N 120.853 120.853 121.921 -1.068
RESID 49 (W): HA 3.976 3.976 4.109 -0.133
RESID 49 (W): C 178.736 178.736 178.165 0.571
RESID 49 (W): CA 61.963 61.963 60.341 1.622
RESID 49 (W): CB 29.001 29.001 28.485 0.516
RESID 49 (W): H 8.265 8.265 8.057 0.208
RESID 50 (F): N 120.046 120.046 120.452 -0.406
RESID 50 (F): HA 4.016 4.016 2.503 1.513
RESID 50 (F): C 177.941 177.941 177.049 0.892
RESID 50 (F): CA 62.076 62.076 61.823 0.253
RESID 50 (F): CB 38.790 38.790 38.706 0.084
RESID 50 (F): H 8.919 8.919 8.340 0.579
RESID 51 (R): N 117.863 117.863 118.493 -0.630
RESID 51 (R): HA 4.137 4.137 4.311 -0.174
RESID 51 (R): C 179.065 179.065 178.588 0.477
RESID 51 (R): CA 58.977 58.977 58.265 0.712
RESID 51 (R): CB 29.601 29.601 29.681 -0.080
RESID 51 (R): H 8.382 8.382 8.195 0.187
RESID 52 (R): N 119.300 119.300 119.649 -0.349
RESID 52 (R): HA 3.949 3.949 4.110 -0.161
RESID 52 (R): C 178.452 178.452 178.944 -0.492
RESID 52 (R): CA 58.404 58.404 58.848 -0.444
RESID 52 (R): CB 29.139 29.139 29.631 -0.492
RESID 52 (R): H 7.753 7.753 8.284 -0.531
RESID 53 (K): N 121.061 121.061 118.788 2.273
RESID 53 (K): HA 3.462 3.462 4.127 -0.665
RESID 53 (K): C 178.518 178.518 179.397 -0.879
RESID 53 (K): CA 57.235 57.235 58.937 -1.702
RESID 53 (K): CB 30.299 30.299 32.019 -1.720
RESID 53 (K): H 7.725 7.725 8.346 -0.621
RESID 54 (E): N 117.038 117.038 119.352 -2.314
RESID 54 (E): HA 4.013 4.013 4.236 -0.223
RESID 54 (E): C 178.377 178.377 179.031 -0.654
RESID 54 (E): CA 58.478 58.478 58.363 0.115
RESID 54 (E): CB 28.780 28.780 29.366 -0.586
RESID 54 (E): H 8.017 8.017 7.590 0.427
RESID 55 (Q): N 117.416 117.416 119.231 -1.815
RESID 55 (Q): HA 4.066 4.066 4.119 -0.053
RESID 55 (Q): C 177.422 177.422 178.562 -1.140
RESID 55 (Q): CA 57.349 57.349 58.138 -0.789
RESID 55 (Q): CB 28.325 28.325 28.020 0.305
RESID 55 (Q): H 7.567 7.567 8.786 -1.219
RESID 56 (Q): N 118.686 118.686 117.413 1.273
RESID 56 (Q): HA 3.988 3.988 4.130 -0.142
RESID 56 (Q): C 177.429 177.429 178.125 -0.696
RESID 56 (Q): CA 57.106 57.106 58.240 -1.134
RESID 56 (Q): CB 28.433 28.433 28.610 -0.177
RESID 56 (Q): H 7.767 7.767 7.966 -0.199
RESID 57 (I): N 117.370 117.370 115.286 2.084
RESID 57 (I): HA 4.095 4.095 4.345 -0.250
RESID 57 (I): C 177.112 177.112 176.601 0.511
RESID 57 (I): CA 61.911 61.911 61.427 0.484
RESID 57 (I): CB 38.074 38.074 40.340 -2.266
RESID 57 (I): H 7.794 7.794 7.618 0.176
RESID 58 (G): N 110.313 110.313 106.194 4.119
RESID 58 (G): C 174.218 174.218 174.604 -0.386
RESID 58 (G): CA 45.456 45.456 44.932 0.524
RESID 58 (G): H 7.969 7.969 7.673 0.296
RESID 59 (W): N 120.682 120.682 119.477 1.205
RESID 59 (W): HA 4.697 4.697 4.082 0.615
RESID 59 (W): C 176.145 176.145 175.885 0.260
RESID 59 (W): CA 56.824 56.824 58.304 -1.480
RESID 59 (W): CB 29.329 29.329 28.175 1.154
RESID 59 (W): H 7.906 7.906 8.472 -0.566
RESID 60 (S): N 116.397 116.397 115.121 1.276
RESID 60 (S): HA 4.319 4.319 4.179 0.140
RESID 60 (S): C 173.518 173.518 174.525 -1.007
RESID 60 (S): CA 57.965 57.965 58.876 -0.911
RESID 60 (S): CB 63.521 63.521 64.319 -0.798
RESID 60 (S): H 7.942 7.942 8.165 -0.223
RESID 61 (H): N 119.966 119.966 119.886 0.080
RESID 61 (H): HA 4.847 4.847 4.318 0.529
RESID 61 (H): CA 53.092 53.092 55.628 -2.536
RESID 61 (H): CB 28.289 28.289 28.019 0.270
RESID 61 (H): H 8.113 8.113 8.292 -0.179
RESID 62 (P): HA 4.329 4.329 4.437 -0.108
RESID 62 (P): C 176.637 176.637 176.585 0.052
RESID 62 (P): CA 62.974 62.974 63.380 -0.406
RESID 62 (P): CB 31.745 31.745 32.680 -0.935
RESID 63 (Q): N 120.593 120.593 119.794 0.799
RESID 63 (Q): HA 4.210 4.210 4.318 -0.108
RESID 63 (Q): C 175.415 175.415 175.537 -0.122
RESID 63 (Q): CA 55.754 55.754 55.004 0.750
RESID 63 (Q): CB 29.063 29.063 26.861 2.202
RESID 63 (Q): H 8.396 8.396 7.905 0.491
RESID 64 (F): N 120.113 120.113 120.189 -0.076
RESID 64 (F): HA 4.655 4.655 4.056 0.599
RESID 64 (F): C 175.287 175.287 177.078 -1.791
RESID 64 (F): CA 57.044 57.044 62.184 -5.140
RESID 64 (F): CB 39.216 39.216 39.082 0.134
RESID 64 (F): H 8.060 8.060 7.687 0.373
RESID 65 (E): N 122.245 122.245 116.043 6.202
RESID 65 (E): HA 4.293 4.293 4.389 -0.096
RESID 65 (E): C 174.854 174.854 176.110 -1.256
RESID 65 (E): CA 55.907 55.907 56.313 -0.406
RESID 65 (E): CB 29.748 29.748 29.501 0.247
RESID 65 (E): H 8.184 8.184 8.636 -0.452
N HA C CA CB H
RESID 3 (K): 4.342 -0.242 0.982 1.535 -1.848 0.670
RESID 4 (R): 1.661 0.119 -0.706 -1.625 -0.212 -0.247
RESID 5 (P): ----- -0.085 0.267 -0.658 -0.569 -----
RESID 6 (R): 1.255 -0.098 1.194 0.857 1.847 0.241
RESID 7 (T): 2.978 0.045 -0.545 -2.390 1.374 0.352
RESID 8 (E): 3.449 -0.024 0.505 2.223 -0.046 -0.019
RESID 9 (F): 3.985 0.770 1.484 -2.310 3.399 0.055
RESID 10 (S): 1.763 0.096 -1.061 -0.251 -0.228 0.915
RESID 11 (E): -0.978 -0.002 0.289 -0.885 -1.189 0.034
RESID 12 (E): -0.934 -0.022 0.116 -0.355 -0.630 0.703
RESID 13 (Q): 1.429 -0.318 -1.271 0.405 -0.135 -0.511
RESID 14 (K): -2.627 -0.449 -0.814 0.433 -0.247 -0.360
RESID 15 (K): -1.242 0.178 0.229 -0.998 0.363 0.006
RESID 16 (A): -0.528 0.069 -0.146 -0.062 0.853 0.287
RESID 17 (L): 1.556 0.137 -0.227 -0.486 -1.933 0.377
RESID 18 (D): 0.424 -0.270 -0.241 0.341 -1.018 0.027
RESID 19 (L): -0.812 0.120 0.510 0.659 0.161 -0.072
RESID 20 (A): ----- -0.333 -0.423 1.684 -0.937 -0.552
RESID 21 (F): 0.391 0.209 0.424 -2.795 ----- 0.277
RESID 23 (F): -1.961 0.163 ----- ----- ----- -----
RESID 24 (D): 3.405 0.302 -0.071 3.231 -9.774 0.044
RESID 25 (R): 9.210 1.094 0.646 -0.856 6.395 1.064
RESID 26 (R): 4.019 0.283 -3.325 -1.835 0.885 0.943
RESID 27 (L): 5.655 0.281 1.069 -1.226 -0.485 -0.462
RESID 28 (T): 9.531 -0.124 -0.498 0.626 -1.228 -0.111
RESID 29 (P): ----- -0.040 -0.023 -0.520 -0.217 -----
RESID 30 (E): 0.269 -0.063 ----- 1.291 -0.807 0.074
RESID 31 (W): 4.322 -0.027 -1.338 -3.513 -0.014 -0.061
RESID 32 (R): -1.406 -0.508 -0.800 -1.080 0.732 -0.508
RESID 33 (R): 0.679 -0.163 0.206 0.368 0.245 0.513
RESID 34 (Y): -1.116 -0.039 0.057 0.735 -0.407 0.556
RESID 35 (L): -0.008 -0.467 -0.724 -0.448 0.387 -0.307
RESID 36 (S): -0.056 -0.082 1.840 -0.495 0.270 -0.198
RESID 37 (Q): -2.278 0.196 -2.509 -2.565 1.181 -0.052
RESID 38 (R): 11.250 -0.367 4.169 2.372 -0.575 0.172
RESID 39 (L): -7.052 -0.003 0.006 -0.784 -0.468 0.709
RESID 40 (G): 1.484 ----- 0.573 0.673 ----- -0.131
RESID 41 (L): 5.113 -0.129 1.070 -1.002 2.796 -0.129
RESID 42 (N): 2.835 -0.168 -0.172 -0.109 -1.576 0.369
RESID 43 (E): -0.103 -0.342 -0.501 0.907 -0.056 -0.006
RESID 44 (E): -0.120 -0.050 0.225 -0.080 -1.007 -0.261
RESID 45 (Q): 0.707 -0.350 -0.126 0.839 0.726 -0.208
RESID 46 (I): -2.319 -0.273 -1.069 -0.189 0.077 -0.377
RESID 47 (E): -1.037 -0.152 -0.692 -0.122 -0.186 -0.525
RESID 48 (R): -2.223 -0.183 0.288 0.392 -0.018 0.318
RESID 49 (W): -1.068 -0.133 0.571 1.622 0.516 0.208
RESID 50 (F): -0.406 1.513 0.892 0.253 0.084 0.579
RESID 51 (R): -0.630 -0.174 0.477 0.712 -0.080 0.187
RESID 52 (R): -0.349 -0.161 -0.492 -0.444 -0.492 -0.531
RESID 53 (K): 2.273 -0.665 -0.879 -1.702 -1.720 -0.621
RESID 54 (E): -2.314 -0.223 -0.654 0.115 -0.586 0.427
RESID 55 (Q): -1.815 -0.053 -1.140 -0.789 0.305 -1.219
RESID 56 (Q): 1.273 -0.142 -0.696 -1.134 -0.177 -0.199
RESID 57 (I): 2.084 -0.250 0.511 0.484 -2.266 0.176
RESID 58 (G): 4.119 ----- -0.386 0.524 ----- 0.296
RESID 59 (W): 1.205 0.615 0.260 -1.480 1.154 -0.566
RESID 60 (S): 1.276 0.140 -1.007 -0.911 -0.798 -0.223
RESID 61 (H): 0.080 0.529 ----- -2.536 0.270 -0.179
RESID 62 (P): ----- -0.108 0.052 -0.406 -0.935 -----
RESID 63 (Q): 0.799 -0.108 -0.122 0.750 2.202 0.491
RESID 64 (F): -0.076 0.599 -1.791 -5.140 0.134 0.373
RESID 65 (E): 6.202 -0.096 -1.256 -0.406 0.247 -0.452
DATA CS_STAT_INFO N RMS: 3.337 ppm Count: 59 Average Difference: -1.186 +/- 3.146 ppm
DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 63 Average Difference: -0.004 +/- 0.359 ppm
DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 60 Average Difference: 0.112 +/- 1.062 ppm
DATA CS_STAT_INFO CA RMS: 1.452 ppm Count: 62 Average Difference: 0.307 +/- 1.430 ppm
DATA CS_STAT_INFO CB RMS: 1.844 ppm Count: 59 Average Difference: 0.111 +/- 1.856 ppm
DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 59 Average Difference: -0.042 +/- 0.443 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 2 (E): N 124.541 124.541 124.169 0.372
RESID 2 (E): HA 4.370 4.370 4.448 -0.078
RESID 2 (E): C 175.591 175.591 174.263 1.328
RESID 2 (E): CA 55.941 55.941 57.193 -1.252
RESID 2 (E): CB 30.008 30.008 30.804 -0.796
RESID 2 (E): H 8.763 8.763 8.776 -0.013
RESID 3 (K): N 123.564 123.564 118.658 4.906
RESID 3 (K): HA 4.289 4.289 4.587 -0.298
RESID 3 (K): C 176.040 176.040 175.553 0.487
RESID 3 (K): CA 55.997 55.997 54.934 1.063
RESID 3 (K): CB 32.657 32.657 34.171 -1.514
RESID 3 (K): H 8.455 8.455 7.852 0.603
RESID 4 (R): N 123.374 123.374 123.214 0.160
RESID 4 (R): HA 4.623 4.623 4.567 0.056
RESID 4 (R): C 174.021 174.021 175.445 -1.424
RESID 4 (R): CA 53.459 53.459 55.258 -1.799
RESID 4 (R): CB 29.919 29.919 30.417 -0.498
RESID 4 (R): H 8.294 8.294 8.563 -0.269
RESID 5 (P): HA 4.418 4.418 4.504 -0.086
RESID 5 (P): C 176.696 176.696 176.458 0.238
RESID 5 (P): CA 62.686 62.686 63.956 -1.270
RESID 5 (P): CB 31.882 31.882 32.335 -0.453
RESID 6 (R): N 121.552 121.552 119.829 1.723
RESID 6 (R): HA 4.341 4.341 4.564 -0.223
RESID 6 (R): C 176.424 176.424 175.496 0.928
RESID 6 (R): CA 56.006 56.006 55.070 0.936
RESID 6 (R): CB 30.430 30.430 29.870 0.560
RESID 6 (R): H 8.419 8.419 8.056 0.363
RESID 7 (T): N 115.248 115.248 113.488 1.760
RESID 7 (T): HA 4.324 4.324 4.140 0.184
RESID 7 (T): C 174.013 174.013 173.755 0.258
RESID 7 (T): CA 61.136 61.136 63.233 -2.097
RESID 7 (T): CB 69.546 69.546 67.433 2.113
RESID 7 (T): H 8.074 8.074 8.608 -0.534
RESID 8 (E): N 124.006 124.006 122.486 1.520
RESID 8 (E): HA 4.125 4.125 4.620 -0.495
RESID 8 (E): C 175.398 175.398 175.752 -0.354
RESID 8 (E): CA 56.663 56.663 54.511 2.152
RESID 8 (E): CB 30.203 30.203 31.892 -1.689
RESID 8 (E): H 8.277 8.277 8.471 -0.194
RESID 9 (F): N 118.514 118.514 121.451 -2.937
RESID 9 (F): HA 4.955 4.955 4.364 0.591
RESID 9 (F): C 175.936 175.936 174.851 1.085
RESID 9 (F): CA 55.393 55.393 55.942 -0.549
RESID 9 (F): CB 40.366 40.366 36.678 3.688
RESID 9 (F): H 7.995 7.995 8.559 -0.564
RESID 10 (S): N 119.578 119.578 118.695 0.883
RESID 10 (S): HA 4.571 4.571 4.507 0.064
RESID 10 (S): C 174.977 174.977 175.404 -0.427
RESID 10 (S): CA 56.762 56.762 56.694 0.068
RESID 10 (S): CB 65.096 65.096 65.192 -0.096
RESID 10 (S): H 9.115 9.115 7.786 1.329
RESID 11 (E): N 121.401 121.401 122.815 -1.414
RESID 11 (E): HA 4.020 4.020 3.909 0.111
RESID 11 (E): C 178.918 178.918 178.467 0.451
RESID 11 (E): CA 59.612 59.612 60.465 -0.853
RESID 11 (E): CB 28.450 28.450 29.292 -0.842
RESID 11 (E): H 9.034 9.034 8.883 0.151
RESID 12 (E): N 117.977 117.977 119.408 -1.431
RESID 12 (E): HA 3.993 3.993 4.007 -0.014
RESID 12 (E): C 179.489 179.489 178.962 0.527
RESID 12 (E): CA 59.448 59.448 59.414 0.034
RESID 12 (E): CB 28.574 28.574 29.185 -0.611
RESID 12 (E): H 8.554 8.554 7.583 0.971
RESID 13 (Q): N 119.707 119.707 118.777 0.930
RESID 13 (Q): HA 3.805 3.805 4.117 -0.312
RESID 13 (Q): C 177.230 177.230 178.837 -1.607
RESID 13 (Q): CA 58.867 58.867 59.159 -0.292
RESID 13 (Q): CB 27.840 27.840 28.149 -0.309
RESID 13 (Q): H 7.781 7.781 8.345 -0.564
RESID 14 (K): N 118.090 118.090 119.478 -1.388
RESID 14 (K): HA 3.295 3.295 3.894 -0.599
RESID 14 (K): C 178.112 178.112 178.979 -0.867
RESID 14 (K): CA 60.137 60.137 58.885 1.252
RESID 14 (K): CB 32.002 32.002 31.549 0.453
RESID 14 (K): H 8.225 8.225 8.701 -0.476
RESID 15 (K): N 117.469 117.469 118.635 -1.166
RESID 15 (K): HA 4.067 4.067 4.011 0.056
RESID 15 (K): C 178.895 178.895 178.801 0.094
RESID 15 (K): CA 58.979 58.979 60.189 -1.210
RESID 15 (K): CB 32.140 32.140 31.978 0.162
RESID 15 (K): H 7.782 7.782 7.674 0.108
RESID 16 (A): N 121.158 121.158 122.392 -1.234
RESID 16 (A): HA 4.109 4.109 4.228 -0.119
RESID 16 (A): C 179.645 179.645 180.200 -0.555
RESID 16 (A): CA 54.699 54.699 54.982 -0.283
RESID 16 (A): CB 18.931 18.931 18.130 0.801
RESID 16 (A): H 7.624 7.624 7.506 0.118
RESID 17 (L): N 119.559 119.559 118.934 0.625
RESID 17 (L): HA 3.569 3.569 4.185 -0.616
RESID 17 (L): C 178.076 178.076 179.238 -1.162
RESID 17 (L): CA 57.555 57.555 59.373 -1.818
RESID 17 (L): CB 38.604 38.604 42.063 -3.459
RESID 17 (L): H 8.106 8.106 8.140 -0.034
RESID 18 (D): N 119.158 119.158 119.950 -0.792
RESID 18 (D): HA 4.530 4.530 4.580 -0.050
RESID 18 (D): C 178.373 178.373 179.093 -0.720
RESID 18 (D): CA 57.560 57.560 57.417 0.143
RESID 18 (D): CB 40.147 40.147 41.197 -1.050
RESID 18 (D): H 7.793 7.793 8.404 -0.611
RESID 19 (L): N 118.661 118.661 119.793 -1.132
RESID 19 (L): HA 4.282 4.282 4.154 0.128
RESID 19 (L): C 179.010 179.010 178.575 0.435
RESID 19 (L): CA 58.028 58.028 57.137 0.891
RESID 19 (L): CB 41.953 41.953 41.876 0.077
RESID 19 (L): H 7.760 7.760 8.375 -0.615
RESID 20 (A): HA 4.034 4.034 4.321 -0.287
RESID 20 (A): C 178.016 178.016 178.454 -0.438
RESID 20 (A): CA 55.402 55.402 54.080 1.322
RESID 20 (A): CB 18.754 18.754 19.532 -0.778
RESID 20 (A): H 7.010 7.010 7.685 -0.675
RESID 21 (F): N 119.009 119.009 117.967 1.042
RESID 21 (F): HA 4.698 4.698 3.873 0.825
RESID 21 (F): C 175.561 175.561 175.290 0.271
RESID 21 (F): CA 56.915 56.915 60.751 -3.836
RESID 21 (F): H 8.579 8.579 8.137 0.442
RESID 23 (F): N 115.672 115.672 119.047 -3.375
RESID 23 (F): HA 4.355 4.355 4.281 0.074
RESID 24 (D): N 119.725 119.725 116.571 3.154
RESID 24 (D): HA 4.945 4.945 4.637 0.308
RESID 24 (D): C 175.424 175.424 176.200 -0.776
RESID 24 (D): CA 55.794 55.794 53.786 2.007
RESID 24 (D): CB 29.988 29.988 42.504 -12.516
RESID 24 (D): H 8.286 8.286 8.301 -0.015
RESID 25 (R): N 124.145 124.145 114.389 9.756
RESID 25 (R): HA 4.261 4.261 3.557 0.704
RESID 25 (R): C 175.296 175.296 174.940 0.356
RESID 25 (R): CA 56.053 56.053 57.146 -1.093
RESID 25 (R): CB 32.743 32.743 27.266 5.477
RESID 25 (R): H 8.398 8.398 7.869 0.529
RESID 26 (R): N 122.273 122.273 120.387 1.886
RESID 26 (R): HA 4.404 4.404 4.026 0.378
RESID 26 (R): C 174.287 174.287 175.170 -0.883
RESID 26 (R): CA 53.127 53.127 56.541 -3.414
RESID 26 (R): CB 31.506 31.506 29.721 1.785
RESID 26 (R): H 8.110 8.110 8.098 0.012
RESID 27 (L): N 123.602 123.602 125.672 -2.070
RESID 27 (L): HA 4.428 4.428 4.598 -0.170
RESID 27 (L): C 176.021 176.021 175.247 0.774
RESID 27 (L): CA 54.345 54.345 55.046 -0.701
RESID 27 (L): CB 40.002 40.002 43.381 -3.379
RESID 27 (L): H 8.506 8.506 8.450 0.056
RESID 28 (T): N 117.302 117.302 115.764 1.538
RESID 28 (T): HA 4.688 4.688 4.794 -0.106
RESID 28 (T): C 173.074 173.074 173.124 -0.050
RESID 28 (T): CA 59.395 59.395 60.138 -0.743
RESID 28 (T): CB 68.448 68.448 68.106 0.342
RESID 28 (T): H 7.542 7.542 7.819 -0.277
RESID 29 (P): HA 4.123 4.123 4.134 -0.011
RESID 29 (P): C 179.121 179.121 179.080 0.041
RESID 29 (P): CA 65.848 65.848 66.394 -0.546
RESID 29 (P): CB 31.539 31.539 31.884 -0.345
RESID 30 (E): N 116.125 116.125 115.930 0.195
RESID 30 (E): HA 4.140 4.140 4.091 0.049
RESID 30 (E): CA 60.175 60.175 59.014 1.161
RESID 30 (E): CB 28.432 28.432 28.907 -0.475
RESID 30 (E): H 9.126 9.126 9.047 0.079
RESID 31 (W): N 124.774 124.774 118.877 5.897
RESID 31 (W): HA 4.654 4.654 4.762 -0.108
RESID 31 (W): C 176.957 176.957 178.369 -1.412
RESID 31 (W): CA 56.284 56.284 59.008 -2.724
RESID 31 (W): CB 30.397 30.397 30.358 0.039
RESID 31 (W): H 7.900 7.900 8.101 -0.201
RESID 32 (R): N 118.306 118.306 120.577 -2.271
RESID 32 (R): HA 3.503 3.503 4.082 -0.579
RESID 32 (R): C 177.825 177.825 178.900 -1.075
RESID 32 (R): CA 59.947 59.947 60.508 -0.561
RESID 32 (R): CB 30.754 30.754 29.956 0.798
RESID 32 (R): H 8.629 8.629 9.116 -0.487
RESID 33 (R): N 118.366 118.366 120.061 -1.695
RESID 33 (R): HA 3.942 3.942 4.088 -0.146
RESID 33 (R): C 178.329 178.329 178.315 0.014
RESID 33 (R): CA 59.220 59.220 59.413 -0.193
RESID 33 (R): CB 29.737 29.737 30.090 -0.353
RESID 33 (R): H 8.164 8.164 7.984 0.180
RESID 34 (Y): N 120.565 120.565 119.474 1.091
RESID 34 (Y): HA 4.087 4.087 4.193 -0.106
RESID 34 (Y): C 177.395 177.395 177.151 0.244
RESID 34 (Y): CA 61.817 61.817 60.976 0.841
RESID 34 (Y): CB 38.026 38.026 38.290 -0.264
RESID 34 (Y): H 7.983 7.983 7.406 0.577
RESID 35 (L): N 118.260 118.260 117.930 0.330
RESID 35 (L): HA 3.430 3.430 4.106 -0.676
RESID 35 (L): C 178.458 178.458 179.171 -0.713
RESID 35 (L): CA 57.288 57.288 57.814 -0.526
RESID 35 (L): CB 42.089 42.089 42.167 -0.078
RESID 35 (L): H 8.376 8.376 8.352 0.024
RESID 36 (S): N 113.787 113.787 114.226 -0.439
RESID 36 (S): HA 4.069 4.069 4.139 -0.070
RESID 36 (S): C 178.481 178.481 177.089 1.392
RESID 36 (S): CA 60.901 60.901 61.334 -0.433
RESID 36 (S): CB 63.222 63.222 62.711 0.511
RESID 36 (S): H 7.860 7.860 8.457 -0.597
RESID 37 (Q): N 119.515 119.515 122.883 -3.368
RESID 37 (Q): HA 4.225 4.225 4.043 0.182
RESID 37 (Q): C 174.789 174.789 177.354 -2.565
RESID 37 (Q): CA 55.821 55.821 58.528 -2.707
RESID 37 (Q): CB 29.728 29.728 28.615 1.113
RESID 37 (Q): H 7.744 7.744 7.705 0.039
RESID 38 (R): N 126.791 126.791 115.014 11.777
RESID 38 (R): HA 4.101 4.101 4.493 -0.392
RESID 38 (R): C 180.785 180.785 177.069 3.716
RESID 38 (R): CA 57.062 57.062 56.050 1.012
RESID 38 (R): CB 29.668 29.668 31.436 -1.768
RESID 38 (R): H 7.795 7.795 7.942 -0.147
RESID 39 (L): N 113.908 113.908 120.671 -6.763
RESID 39 (L): HA 4.331 4.331 4.188 0.143
RESID 39 (L): C 177.373 177.373 177.343 0.030
RESID 39 (L): CA 54.274 54.274 55.559 -1.285
RESID 39 (L): CB 42.469 42.469 42.547 -0.078
RESID 39 (L): H 8.080 8.080 8.365 -0.285
RESID 40 (G): N 109.188 109.188 108.071 1.117
RESID 40 (G): C 174.050 174.050 172.861 1.189
RESID 40 (G): CA 46.540 46.540 46.213 0.327
RESID 40 (G): H 7.597 7.597 7.844 -0.247
RESID 41 (L): N 118.237 118.237 113.581 4.656
RESID 41 (L): HA 4.678 4.678 4.718 -0.040
RESID 41 (L): C 175.741 175.741 175.398 0.343
RESID 41 (L): CA 51.977 51.977 51.949 0.028
RESID 41 (L): CB 46.181 46.181 44.281 1.900
RESID 41 (L): H 7.118 7.118 7.509 -0.391
RESID 42 (N): N 119.260 119.260 117.906 1.354
RESID 42 (N): HA 4.712 4.712 4.568 0.144
RESID 42 (N): C 176.294 176.294 176.745 -0.451
RESID 42 (N): CA 52.300 52.300 53.138 -0.838
RESID 42 (N): CB 38.684 38.684 38.925 -0.241
RESID 42 (N): H 8.877 8.877 8.486 0.391
RESID 43 (E): N 120.734 120.734 121.635 -0.901
RESID 43 (E): HA 3.656 3.656 3.922 -0.266
RESID 43 (E): C 178.035 178.035 178.251 -0.216
RESID 43 (E): CA 61.358 61.358 59.730 1.627
RESID 43 (E): CB 29.466 29.466 29.467 -0.001
RESID 43 (E): H 8.953 8.953 8.856 0.097
RESID 44 (E): N 119.055 119.055 119.768 -0.713
RESID 44 (E): HA 4.111 4.111 4.024 0.087
RESID 44 (E): C 179.071 179.071 178.621 0.450
RESID 44 (E): CA 59.336 59.336 59.271 0.065
RESID 44 (E): CB 28.181 28.181 29.102 -0.921
RESID 44 (E): H 8.577 8.577 8.716 -0.139
RESID 45 (Q): N 118.627 118.627 118.013 0.614
RESID 45 (Q): HA 4.109 4.109 3.995 0.114
RESID 45 (Q): C 178.782 178.782 178.655 0.127
RESID 45 (Q): CA 58.887 58.887 57.913 0.975
RESID 45 (Q): CB 29.344 29.344 28.062 1.282
RESID 45 (Q): H 7.941 7.941 7.780 0.161
RESID 46 (I): N 118.838 118.838 120.449 -1.611
RESID 46 (I): HA 3.640 3.640 3.937 -0.297
RESID 46 (I): C 177.392 177.392 178.237 -0.845
RESID 46 (I): CA 64.251 64.251 64.419 -0.168
RESID 46 (I): CB 36.949 36.949 36.961 -0.011
RESID 46 (I): H 7.473 7.473 7.477 -0.004
RESID 47 (E): N 119.007 119.007 120.211 -1.204
RESID 47 (E): HA 3.855 3.855 3.989 -0.134
RESID 47 (E): C 178.674 178.674 179.426 -0.752
RESID 47 (E): CA 59.641 59.641 59.701 -0.060
RESID 47 (E): CB 28.924 28.924 29.225 -0.301
RESID 47 (E): H 8.169 8.169 7.982 0.187
RESID 48 (R): N 118.349 118.349 120.825 -2.476
RESID 48 (R): HA 4.024 4.024 4.245 -0.221
RESID 48 (R): C 178.682 178.682 178.489 0.193
RESID 48 (R): CA 59.590 59.590 59.641 -0.051
RESID 48 (R): CB 29.969 29.969 29.997 -0.028
RESID 48 (R): H 8.299 8.299 8.358 -0.059
RESID 49 (W): N 120.853 120.853 121.205 -0.352
RESID 49 (W): HA 3.976 3.976 4.505 -0.529
RESID 49 (W): C 178.736 178.736 178.644 0.092
RESID 49 (W): CA 61.963 61.963 59.485 2.478
RESID 49 (W): CB 29.001 29.001 30.141 -1.140
RESID 49 (W): H 8.265 8.265 8.196 0.069
RESID 50 (F): N 120.046 120.046 121.470 -1.424
RESID 50 (F): HA 4.016 4.016 4.214 -0.198
RESID 50 (F): C 177.941 177.941 177.198 0.743
RESID 50 (F): CA 62.076 62.076 62.486 -0.410
RESID 50 (F): CB 38.790 38.790 39.017 -0.227
RESID 50 (F): H 8.919 8.919 8.367 0.552
RESID 51 (R): N 117.863 117.863 119.609 -1.746
RESID 51 (R): HA 4.137 4.137 4.405 -0.268
RESID 51 (R): C 179.065 179.065 178.597 0.468
RESID 51 (R): CA 58.977 58.977 58.511 0.466
RESID 51 (R): CB 29.601 29.601 29.803 -0.202
RESID 51 (R): H 8.382 8.382 8.775 -0.393
RESID 52 (R): N 119.300 119.300 119.917 -0.617
RESID 52 (R): HA 3.949 3.949 4.005 -0.056
RESID 52 (R): C 178.452 178.452 178.895 -0.443
RESID 52 (R): CA 58.404 58.404 58.423 -0.019
RESID 52 (R): CB 29.139 29.139 28.977 0.162
RESID 52 (R): H 7.753 7.753 8.686 -0.933
RESID 53 (K): N 121.061 121.061 117.417 3.644
RESID 53 (K): HA 3.462 3.462 3.665 -0.203
RESID 53 (K): C 178.518 178.518 178.486 0.032
RESID 53 (K): CA 57.235 57.235 59.024 -1.789
RESID 53 (K): CB 30.299 30.299 31.822 -1.523
RESID 53 (K): H 7.725 7.725 8.120 -0.395
RESID 54 (E): N 117.038 117.038 117.807 -0.769
RESID 54 (E): HA 4.013 4.013 4.234 -0.221
RESID 54 (E): C 178.377 178.377 179.397 -1.020
RESID 54 (E): CA 58.478 58.478 58.376 0.102
RESID 54 (E): CB 28.780 28.780 29.639 -0.859
RESID 54 (E): H 8.017 8.017 7.635 0.382
RESID 55 (Q): N 117.416 117.416 121.048 -3.632
RESID 55 (Q): HA 4.066 4.066 3.999 0.067
RESID 55 (Q): C 177.422 177.422 178.344 -0.922
RESID 55 (Q): CA 57.349 57.349 58.343 -0.994
RESID 55 (Q): CB 28.325 28.325 27.908 0.417
RESID 55 (Q): H 7.567 7.567 8.750 -1.183
RESID 56 (Q): N 118.686 118.686 118.920 -0.234
RESID 56 (Q): HA 3.988 3.988 4.080 -0.092
RESID 56 (Q): C 177.429 177.429 177.684 -0.255
RESID 56 (Q): CA 57.106 57.106 58.237 -1.131
RESID 56 (Q): CB 28.433 28.433 28.750 -0.317
RESID 56 (Q): H 7.767 7.767 7.914 -0.147
RESID 57 (I): N 117.370 117.370 112.752 4.618
RESID 57 (I): HA 4.095 4.095 4.562 -0.467
RESID 57 (I): C 177.112 177.112 176.501 0.611
RESID 57 (I): CA 61.911 61.911 61.127 0.784
RESID 57 (I): CB 38.074 38.074 41.058 -2.984
RESID 57 (I): H 7.794 7.794 7.767 0.027
RESID 58 (G): N 110.313 110.313 106.476 3.837
RESID 58 (G): C 174.218 174.218 174.558 -0.340
RESID 58 (G): CA 45.456 45.456 44.940 0.516
RESID 58 (G): H 7.969 7.969 8.092 -0.123
RESID 59 (W): N 120.682 120.682 119.221 1.461
RESID 59 (W): HA 4.697 4.697 4.069 0.628
RESID 59 (W): C 176.145 176.145 176.081 0.064
RESID 59 (W): CA 56.824 56.824 58.800 -1.976
RESID 59 (W): CB 29.329 29.329 28.437 0.892
RESID 59 (W): H 7.906 7.906 8.629 -0.723
RESID 60 (S): N 116.397 116.397 115.702 0.695
RESID 60 (S): HA 4.319 4.319 4.129 0.190
RESID 60 (S): C 173.518 173.518 174.567 -1.049
RESID 60 (S): CA 57.965 57.965 59.209 -1.244
RESID 60 (S): CB 63.521 63.521 63.988 -0.467
RESID 60 (S): H 7.942 7.942 8.237 -0.295
RESID 61 (H): N 119.966 119.966 119.097 0.869
RESID 61 (H): HA 4.847 4.847 4.288 0.559
RESID 61 (H): CA 53.092 53.092 55.633 -2.541
RESID 61 (H): CB 28.289 28.289 27.858 0.431
RESID 61 (H): H 8.113 8.113 8.343 -0.230
RESID 62 (P): HA 4.329 4.329 4.340 -0.011
RESID 62 (P): C 176.637 176.637 176.727 -0.090
RESID 62 (P): CA 62.974 62.974 63.318 -0.344
RESID 62 (P): CB 31.745 31.745 32.623 -0.878
RESID 63 (Q): N 120.593 120.593 119.670 0.923
RESID 63 (Q): HA 4.210 4.210 4.127 0.083
RESID 63 (Q): C 175.415 175.415 176.439 -1.024
RESID 63 (Q): CA 55.754 55.754 54.990 0.763
RESID 63 (Q): CB 29.063 29.063 26.483 2.579
RESID 63 (Q): H 8.396 8.396 7.845 0.551
RESID 64 (F): N 120.113 120.113 121.788 -1.675
RESID 64 (F): HA 4.655 4.655 3.886 0.769
RESID 64 (F): C 175.287 175.287 177.302 -2.015
RESID 64 (F): CA 57.044 57.044 62.018 -4.974
RESID 64 (F): CB 39.216 39.216 38.820 0.396
RESID 64 (F): H 8.060 8.060 7.625 0.435
RESID 65 (E): N 122.245 122.245 114.686 7.559
RESID 65 (E): HA 4.293 4.293 4.456 -0.163
RESID 65 (E): C 174.854 174.854 176.602 -1.748
RESID 65 (E): CA 55.907 55.907 56.808 -0.901
RESID 65 (E): CB 29.748 29.748 30.947 -1.198
RESID 65 (E): H 8.184 8.184 8.561 -0.377
N HA C CA CB H
RESID 3 (K): 4.906 -0.298 0.487 1.063 -1.514 0.603
RESID 4 (R): 0.160 0.056 -1.424 -1.799 -0.498 -0.269
RESID 5 (P): ----- -0.086 0.238 -1.270 -0.453 -----
RESID 6 (R): 1.723 -0.223 0.928 0.936 0.560 0.363
RESID 7 (T): 1.760 0.184 0.258 -2.097 2.113 -0.534
RESID 8 (E): 1.520 -0.495 -0.354 2.152 -1.689 -0.194
RESID 9 (F): -2.937 0.591 1.085 -0.549 3.688 -0.564
RESID 10 (S): 0.883 0.064 -0.427 0.068 -0.096 1.329
RESID 11 (E): -1.414 0.111 0.451 -0.853 -0.842 0.151
RESID 12 (E): -1.431 -0.014 0.527 0.034 -0.611 0.971
RESID 13 (Q): 0.930 -0.312 -1.607 -0.292 -0.309 -0.564
RESID 14 (K): -1.388 -0.599 -0.867 1.252 0.453 -0.476
RESID 15 (K): -1.166 0.056 0.094 -1.210 0.162 0.108
RESID 16 (A): -1.234 -0.119 -0.555 -0.283 0.801 0.118
RESID 17 (L): 0.625 -0.616 -1.162 -1.818 -3.459 -0.034
RESID 18 (D): -0.792 -0.050 -0.720 0.143 -1.050 -0.611
RESID 19 (L): -1.132 0.128 0.435 0.891 0.077 -0.615
RESID 20 (A): ----- -0.287 -0.438 1.322 -0.778 -0.675
RESID 21 (F): 1.042 0.825 0.271 -3.836 ----- 0.442
RESID 23 (F): -3.375 0.074 ----- ----- ----- -----
RESID 24 (D): 3.154 0.308 -0.776 2.007 -12.516 -0.015
RESID 25 (R): 9.756 0.704 0.356 -1.093 5.477 0.529
RESID 26 (R): 1.886 0.378 -0.883 -3.414 1.785 0.012
RESID 27 (L): -2.070 -0.170 0.774 -0.701 -3.379 0.056
RESID 28 (T): 1.538 -0.106 -0.050 -0.743 0.342 -0.277
RESID 29 (P): ----- -0.011 0.041 -0.546 -0.345 -----
RESID 30 (E): 0.195 0.049 ----- 1.161 -0.475 0.079
RESID 31 (W): 5.897 -0.108 -1.412 -2.724 0.039 -0.201
RESID 32 (R): -2.271 -0.579 -1.075 -0.561 0.798 -0.487
RESID 33 (R): -1.695 -0.146 0.014 -0.193 -0.353 0.180
RESID 34 (Y): 1.091 -0.106 0.244 0.841 -0.264 0.577
RESID 35 (L): 0.330 -0.676 -0.713 -0.526 -0.078 0.024
RESID 36 (S): -0.439 -0.070 1.392 -0.433 0.511 -0.597
RESID 37 (Q): -3.368 0.182 -2.565 -2.707 1.113 0.039
RESID 38 (R): 11.777 -0.392 3.716 1.012 -1.768 -0.147
RESID 39 (L): -6.763 0.143 0.030 -1.285 -0.078 -0.285
RESID 40 (G): 1.117 ----- 1.189 0.327 ----- -0.247
RESID 41 (L): 4.656 -0.040 0.343 0.028 1.900 -0.391
RESID 42 (N): 1.354 0.144 -0.451 -0.838 -0.241 0.391
RESID 43 (E): -0.901 -0.266 -0.216 1.627 -0.001 0.097
RESID 44 (E): -0.713 0.087 0.450 0.065 -0.921 -0.139
RESID 45 (Q): 0.614 0.114 0.127 0.975 1.282 0.161
RESID 46 (I): -1.611 -0.297 -0.845 -0.168 -0.011 -0.004
RESID 47 (E): -1.204 -0.134 -0.752 -0.060 -0.301 0.187
RESID 48 (R): -2.476 -0.221 0.193 -0.051 -0.028 -0.059
RESID 49 (W): -0.352 -0.529 0.092 2.478 -1.140 0.069
RESID 50 (F): -1.424 -0.198 0.743 -0.410 -0.227 0.552
RESID 51 (R): -1.746 -0.268 0.468 0.466 -0.202 -0.393
RESID 52 (R): -0.617 -0.056 -0.443 -0.019 0.162 -0.933
RESID 53 (K): 3.644 -0.203 0.032 -1.789 -1.523 -0.395
RESID 54 (E): -0.769 -0.221 -1.020 0.102 -0.859 0.382
RESID 55 (Q): -3.632 0.067 -0.922 -0.994 0.417 -1.183
RESID 56 (Q): -0.234 -0.092 -0.255 -1.131 -0.317 -0.147
RESID 57 (I): 4.618 -0.467 0.611 0.784 -2.984 0.027
RESID 58 (G): 3.837 ----- -0.340 0.516 ----- -0.123
RESID 59 (W): 1.461 0.628 0.064 -1.976 0.892 -0.723
RESID 60 (S): 0.695 0.190 -1.049 -1.244 -0.467 -0.295
RESID 61 (H): 0.869 0.559 ----- -2.541 0.431 -0.230
RESID 62 (P): ----- -0.011 -0.090 -0.344 -0.878 -----
RESID 63 (Q): 0.923 0.083 -1.024 0.763 2.579 0.551
RESID 64 (F): -1.675 0.769 -2.015 -4.974 0.396 0.435
RESID 65 (E): 7.559 -0.163 -1.748 -0.901 -1.198 -0.377
DATA CS_STAT_INFO N RMS: 3.166 ppm Count: 59 Average Difference: -0.543 +/- 3.146 ppm
DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 63 Average Difference: 0.029 +/- 0.328 ppm
DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 60 Average Difference: 0.154 +/- 0.972 ppm
DATA CS_STAT_INFO CA RMS: 1.483 ppm Count: 62 Average Difference: 0.429 +/- 1.431 ppm
DATA CS_STAT_INFO CB RMS: 2.169 ppm Count: 59 Average Difference: 0.283 +/- 2.169 ppm
DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 59 Average Difference: 0.064 +/- 0.454 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 2 (E): N 124.541 124.541 118.978 5.563
RESID 2 (E): HA 4.370 4.370 4.854 -0.484
RESID 2 (E): C 175.591 175.591 175.252 0.339
RESID 2 (E): CA 55.941 55.941 56.032 -0.091
RESID 2 (E): CB 30.008 30.008 31.724 -1.716
RESID 2 (E): H 8.763 8.763 8.779 -0.016
RESID 3 (K): N 123.564 123.564 119.520 4.044
RESID 3 (K): HA 4.289 4.289 4.412 -0.123
RESID 3 (K): C 176.040 176.040 174.430 1.610
RESID 3 (K): CA 55.997 55.997 54.847 1.149
RESID 3 (K): CB 32.657 32.657 34.539 -1.882
RESID 3 (K): H 8.455 8.455 7.630 0.825
RESID 4 (R): N 123.374 123.374 123.520 -0.146
RESID 4 (R): HA 4.623 4.623 4.258 0.365
RESID 4 (R): C 174.021 174.021 174.872 -0.851
RESID 4 (R): CA 53.459 53.459 56.555 -3.096
RESID 4 (R): CB 29.919 29.919 29.987 -0.068
RESID 4 (R): H 8.294 8.294 8.593 -0.299
RESID 5 (P): HA 4.418 4.418 4.474 -0.056
RESID 5 (P): C 176.696 176.696 176.561 0.135
RESID 5 (P): CA 62.686 62.686 63.515 -0.829
RESID 5 (P): CB 31.882 31.882 32.420 -0.538
RESID 6 (R): N 121.552 121.552 119.764 1.788
RESID 6 (R): HA 4.341 4.341 4.556 -0.215
RESID 6 (R): C 176.424 176.424 175.229 1.195
RESID 6 (R): CA 56.006 56.006 55.492 0.513
RESID 6 (R): CB 30.430 30.430 29.573 0.857
RESID 6 (R): H 8.419 8.419 8.158 0.261
RESID 7 (T): N 115.248 115.248 112.050 3.198
RESID 7 (T): HA 4.324 4.324 4.199 0.125
RESID 7 (T): C 174.013 174.013 174.170 -0.157
RESID 7 (T): CA 61.136 61.136 62.814 -1.678
RESID 7 (T): CB 69.546 69.546 68.089 1.457
RESID 7 (T): H 8.074 8.074 8.285 -0.211
RESID 8 (E): N 124.006 124.006 118.837 5.169
RESID 8 (E): HA 4.125 4.125 4.034 0.091
RESID 8 (E): C 175.398 175.398 174.811 0.587
RESID 8 (E): CA 56.663 56.663 53.861 2.802
RESID 8 (E): CB 30.203 30.203 29.806 0.397
RESID 8 (E): H 8.277 8.277 8.251 0.026
RESID 9 (F): N 118.514 118.514 114.141 4.373
RESID 9 (F): HA 4.955 4.955 4.294 0.661
RESID 9 (F): C 175.936 175.936 174.972 0.964
RESID 9 (F): CA 55.393 55.393 57.255 -1.862
RESID 9 (F): CB 40.366 40.366 36.411 3.955
RESID 9 (F): H 7.995 7.995 8.027 -0.032
RESID 10 (S): N 119.578 119.578 118.268 1.310
RESID 10 (S): HA 4.571 4.571 4.217 0.354
RESID 10 (S): C 174.977 174.977 175.667 -0.690
RESID 10 (S): CA 56.762 56.762 58.350 -1.588
RESID 10 (S): CB 65.096 65.096 64.897 0.199
RESID 10 (S): H 9.115 9.115 9.405 -0.290
RESID 11 (E): N 121.401 121.401 120.992 0.409
RESID 11 (E): HA 4.020 4.020 4.065 -0.045
RESID 11 (E): C 178.918 178.918 178.304 0.614
RESID 11 (E): CA 59.612 59.612 60.135 -0.523
RESID 11 (E): CB 28.450 28.450 29.736 -1.286
RESID 11 (E): H 9.034 9.034 9.018 0.016
RESID 12 (E): N 117.977 117.977 118.713 -0.736
RESID 12 (E): HA 3.993 3.993 4.096 -0.103
RESID 12 (E): C 179.489 179.489 179.205 0.284
RESID 12 (E): CA 59.448 59.448 59.780 -0.332
RESID 12 (E): CB 28.574 28.574 28.729 -0.155
RESID 12 (E): H 8.554 8.554 8.406 0.148
RESID 13 (Q): N 119.707 119.707 118.617 1.090
RESID 13 (Q): HA 3.805 3.805 4.152 -0.347
RESID 13 (Q): C 177.230 177.230 178.405 -1.175
RESID 13 (Q): CA 58.867 58.867 59.106 -0.239
RESID 13 (Q): CB 27.840 27.840 28.516 -0.676
RESID 13 (Q): H 7.781 7.781 8.325 -0.544
RESID 14 (K): N 118.090 118.090 120.696 -2.606
RESID 14 (K): HA 3.295 3.295 3.732 -0.437
RESID 14 (K): C 178.112 178.112 178.996 -0.884
RESID 14 (K): CA 60.137 60.137 59.635 0.502
RESID 14 (K): CB 32.002 32.002 32.044 -0.042
RESID 14 (K): H 8.225 8.225 8.487 -0.262
RESID 15 (K): N 117.469 117.469 118.795 -1.326
RESID 15 (K): HA 4.067 4.067 3.621 0.446
RESID 15 (K): C 178.895 178.895 178.677 0.218
RESID 15 (K): CA 58.979 58.979 59.392 -0.413
RESID 15 (K): CB 32.140 32.140 31.790 0.350
RESID 15 (K): H 7.782 7.782 7.969 -0.187
RESID 16 (A): N 121.158 121.158 122.288 -1.130
RESID 16 (A): HA 4.109 4.109 4.178 -0.069
RESID 16 (A): C 179.645 179.645 179.875 -0.230
RESID 16 (A): CA 54.699 54.699 54.950 -0.251
RESID 16 (A): CB 18.931 18.931 18.147 0.784
RESID 16 (A): H 7.624 7.624 7.317 0.307
RESID 17 (L): N 119.559 119.559 117.228 2.331
RESID 17 (L): HA 3.569 3.569 4.093 -0.524
RESID 17 (L): C 178.076 178.076 179.757 -1.681
RESID 17 (L): CA 57.555 57.555 58.515 -0.960
RESID 17 (L): CB 38.604 38.604 41.740 -3.136
RESID 17 (L): H 8.106 8.106 8.310 -0.204
RESID 18 (D): N 119.158 119.158 120.106 -0.948
RESID 18 (D): HA 4.530 4.530 4.568 -0.038
RESID 18 (D): C 178.373 178.373 178.554 -0.181
RESID 18 (D): CA 57.560 57.560 57.103 0.457
RESID 18 (D): CB 40.147 40.147 40.909 -0.762
RESID 18 (D): H 7.793 7.793 8.003 -0.210
RESID 19 (L): N 118.661 118.661 120.149 -1.488
RESID 19 (L): HA 4.282 4.282 4.125 0.157
RESID 19 (L): C 179.010 179.010 178.132 0.878
RESID 19 (L): CA 58.028 58.028 56.708 1.320
RESID 19 (L): CB 41.953 41.953 41.919 0.035
RESID 19 (L): H 7.760 7.760 8.142 -0.382
RESID 20 (A): HA 4.034 4.034 4.149 -0.115
RESID 20 (A): C 178.016 178.016 178.235 -0.219
RESID 20 (A): CA 55.402 55.402 53.880 1.522
RESID 20 (A): CB 18.754 18.754 18.986 -0.232
RESID 20 (A): H 7.010 7.010 7.420 -0.410
RESID 21 (F): N 119.009 119.009 120.264 -1.255
RESID 21 (F): HA 4.698 4.698 4.223 0.475
RESID 21 (F): C 175.561 175.561 174.166 1.395
RESID 21 (F): CA 56.915 56.915 60.316 -3.401
RESID 21 (F): H 8.579 8.579 7.841 0.738
RESID 23 (F): N 115.672 115.672 122.580 -6.908
RESID 23 (F): HA 4.355 4.355 3.916 0.439
RESID 24 (D): N 119.725 119.725 119.439 0.286
RESID 24 (D): HA 4.945 4.945 4.812 0.133
RESID 24 (D): C 175.424 175.424 175.286 0.138
RESID 24 (D): CA 55.794 55.794 53.908 1.886
RESID 24 (D): CB 29.988 29.988 42.199 -12.211
RESID 24 (D): H 8.286 8.286 8.088 0.198
RESID 25 (R): N 124.145 124.145 118.140 6.005
RESID 25 (R): HA 4.261 4.261 4.080 0.181
RESID 25 (R): C 175.296 175.296 176.371 -1.075
RESID 25 (R): CA 56.053 56.053 57.100 -1.047
RESID 25 (R): CB 32.743 32.743 28.642 4.101
RESID 25 (R): H 8.398 8.398 7.762 0.636
RESID 26 (R): N 122.273 122.273 120.773 1.500
RESID 26 (R): HA 4.404 4.404 4.413 -0.009
RESID 26 (R): C 174.287 174.287 175.359 -1.072
RESID 26 (R): CA 53.127 53.127 56.340 -3.213
RESID 26 (R): CB 31.506 31.506 29.391 2.115
RESID 26 (R): H 8.110 8.110 8.723 -0.613
RESID 27 (L): N 123.602 123.602 122.709 0.893
RESID 27 (L): HA 4.428 4.428 4.480 -0.052
RESID 27 (L): C 176.021 176.021 174.834 1.187
RESID 27 (L): CA 54.345 54.345 54.681 -0.335
RESID 27 (L): CB 40.002 40.002 42.633 -2.631
RESID 27 (L): H 8.506 8.506 7.655 0.851
RESID 28 (T): N 117.302 117.302 112.483 4.819
RESID 28 (T): HA 4.688 4.688 4.781 -0.093
RESID 28 (T): C 173.074 173.074 173.475 -0.401
RESID 28 (T): CA 59.395 59.395 58.996 0.399
RESID 28 (T): CB 68.448 68.448 68.934 -0.486
RESID 28 (T): H 7.542 7.542 7.681 -0.139
RESID 29 (P): HA 4.123 4.123 4.068 0.055
RESID 29 (P): C 179.121 179.121 178.142 0.979
RESID 29 (P): CA 65.848 65.848 66.787 -0.939
RESID 29 (P): CB 31.539 31.539 31.656 -0.117
RESID 30 (E): N 116.125 116.125 117.633 -1.508
RESID 30 (E): HA 4.140 4.140 4.101 0.038
RESID 30 (E): CA 60.175 60.175 58.397 1.778
RESID 30 (E): CB 28.432 28.432 29.285 -0.853
RESID 30 (E): H 9.126 9.126 8.447 0.679
RESID 31 (W): N 124.774 124.774 119.713 5.061
RESID 31 (W): HA 4.654 4.654 4.591 0.063
RESID 31 (W): C 176.957 176.957 178.746 -1.789
RESID 31 (W): CA 56.284 56.284 59.764 -3.480
RESID 31 (W): CB 30.397 30.397 29.604 0.793
RESID 31 (W): H 7.900 7.900 7.713 0.187
RESID 32 (R): N 118.306 118.306 120.253 -1.947
RESID 32 (R): HA 3.503 3.503 4.071 -0.568
RESID 32 (R): C 177.825 177.825 178.535 -0.710
RESID 32 (R): CA 59.947 59.947 60.129 -0.182
RESID 32 (R): CB 30.754 30.754 29.852 0.902
RESID 32 (R): H 8.629 8.629 8.928 -0.299
RESID 33 (R): N 118.366 118.366 119.601 -1.235
RESID 33 (R): HA 3.942 3.942 4.111 -0.169
RESID 33 (R): C 178.329 178.329 178.458 -0.129
RESID 33 (R): CA 59.220 59.220 59.177 0.043
RESID 33 (R): CB 29.737 29.737 30.046 -0.309
RESID 33 (R): H 8.164 8.164 7.635 0.529
RESID 34 (Y): N 120.565 120.565 120.302 0.263
RESID 34 (Y): HA 4.087 4.087 4.137 -0.050
RESID 34 (Y): C 177.395 177.395 177.427 -0.032
RESID 34 (Y): CA 61.817 61.817 61.489 0.328
RESID 34 (Y): CB 38.026 38.026 38.464 -0.438
RESID 34 (Y): H 7.983 7.983 7.506 0.477
RESID 35 (L): N 118.260 118.260 115.737 2.523
RESID 35 (L): HA 3.430 3.430 4.095 -0.665
RESID 35 (L): C 178.458 178.458 178.700 -0.242
RESID 35 (L): CA 57.288 57.288 57.450 -0.162
RESID 35 (L): CB 42.089 42.089 41.904 0.185
RESID 35 (L): H 8.376 8.376 7.695 0.681
RESID 36 (S): N 113.787 113.787 115.132 -1.345
RESID 36 (S): HA 4.069 4.069 4.098 -0.029
RESID 36 (S): C 178.481 178.481 176.726 1.755
RESID 36 (S): CA 60.901 60.901 61.067 -0.166
RESID 36 (S): CB 63.222 63.222 62.855 0.367
RESID 36 (S): H 7.860 7.860 8.311 -0.451
RESID 37 (Q): N 119.515 119.515 121.429 -1.914
RESID 37 (Q): HA 4.225 4.225 4.038 0.187
RESID 37 (Q): C 174.789 174.789 177.291 -2.502
RESID 37 (Q): CA 55.821 55.821 58.459 -2.638
RESID 37 (Q): CB 29.728 29.728 28.704 1.024
RESID 37 (Q): H 7.744 7.744 7.949 -0.205
RESID 38 (R): N 126.791 126.791 115.424 11.367
RESID 38 (R): HA 4.101 4.101 4.420 -0.319
RESID 38 (R): C 180.785 180.785 177.525 3.260
RESID 38 (R): CA 57.062 57.062 55.830 1.232
RESID 38 (R): CB 29.668 29.668 31.176 -1.508
RESID 38 (R): H 7.795 7.795 7.890 -0.095
RESID 39 (L): N 113.908 113.908 120.514 -6.606
RESID 39 (L): HA 4.331 4.331 4.150 0.181
RESID 39 (L): C 177.373 177.373 176.694 0.679
RESID 39 (L): CA 54.274 54.274 55.460 -1.186
RESID 39 (L): CB 42.469 42.469 42.494 -0.025
RESID 39 (L): H 8.080 8.080 8.149 -0.069
RESID 40 (G): N 109.188 109.188 105.262 3.926
RESID 40 (G): C 174.050 174.050 173.284 0.766
RESID 40 (G): CA 46.540 46.540 45.507 1.033
RESID 40 (G): H 7.597 7.597 7.693 -0.096
RESID 41 (L): N 118.237 118.237 113.205 5.032
RESID 41 (L): HA 4.678 4.678 4.833 -0.155
RESID 41 (L): C 175.741 175.741 174.626 1.115
RESID 41 (L): CA 51.977 51.977 53.064 -1.087
RESID 41 (L): CB 46.181 46.181 43.600 2.581
RESID 41 (L): H 7.118 7.118 7.269 -0.151
RESID 42 (N): N 119.260 119.260 117.022 2.238
RESID 42 (N): HA 4.712 4.712 4.762 -0.050
RESID 42 (N): C 176.294 176.294 176.675 -0.381
RESID 42 (N): CA 52.300 52.300 52.222 0.078
RESID 42 (N): CB 38.684 38.684 39.471 -0.787
RESID 42 (N): H 8.877 8.877 8.619 0.258
RESID 43 (E): N 120.734 120.734 120.945 -0.211
RESID 43 (E): HA 3.656 3.656 3.962 -0.306
RESID 43 (E): C 178.035 178.035 178.360 -0.325
RESID 43 (E): CA 61.358 61.358 60.572 0.786
RESID 43 (E): CB 29.466 29.466 29.458 0.008
RESID 43 (E): H 8.953 8.953 9.050 -0.097
RESID 44 (E): N 119.055 119.055 119.166 -0.111
RESID 44 (E): HA 4.111 4.111 4.006 0.105
RESID 44 (E): C 179.071 179.071 178.649 0.422
RESID 44 (E): CA 59.336 59.336 59.446 -0.110
RESID 44 (E): CB 28.181 28.181 29.239 -1.058
RESID 44 (E): H 8.577 8.577 8.789 -0.212
RESID 45 (Q): N 118.627 118.627 117.959 0.668
RESID 45 (Q): HA 4.109 4.109 4.429 -0.320
RESID 45 (Q): C 178.782 178.782 178.838 -0.056
RESID 45 (Q): CA 58.887 58.887 57.997 0.890
RESID 45 (Q): CB 29.344 29.344 28.441 0.903
RESID 45 (Q): H 7.941 7.941 7.938 0.003
RESID 46 (I): N 118.838 118.838 120.950 -2.112
RESID 46 (I): HA 3.640 3.640 3.779 -0.139
RESID 46 (I): C 177.392 177.392 178.276 -0.884
RESID 46 (I): CA 64.251 64.251 64.363 -0.112
RESID 46 (I): CB 36.949 36.949 36.746 0.203
RESID 46 (I): H 7.473 7.473 7.793 -0.320
RESID 47 (E): N 119.007 119.007 119.941 -0.934
RESID 47 (E): HA 3.855 3.855 3.979 -0.124
RESID 47 (E): C 178.674 178.674 179.352 -0.678
RESID 47 (E): CA 59.641 59.641 59.727 -0.086
RESID 47 (E): CB 28.924 28.924 29.178 -0.254
RESID 47 (E): H 8.169 8.169 8.037 0.132
RESID 48 (R): N 118.349 118.349 120.683 -2.334
RESID 48 (R): HA 4.024 4.024 4.196 -0.172
RESID 48 (R): C 178.682 178.682 178.302 0.380
RESID 48 (R): CA 59.590 59.590 59.355 0.235
RESID 48 (R): CB 29.969 29.969 30.013 -0.044
RESID 48 (R): H 8.299 8.299 8.132 0.167
RESID 49 (W): N 120.853 120.853 120.576 0.277
RESID 49 (W): HA 3.976 3.976 4.306 -0.330
RESID 49 (W): C 178.736 178.736 178.530 0.206
RESID 49 (W): CA 61.963 61.963 58.745 3.218
RESID 49 (W): CB 29.001 29.001 29.208 -0.207
RESID 49 (W): H 8.265 8.265 7.709 0.556
RESID 50 (F): N 120.046 120.046 121.517 -1.471
RESID 50 (F): HA 4.016 4.016 4.056 -0.040
RESID 50 (F): C 177.941 177.941 177.032 0.909
RESID 50 (F): CA 62.076 62.076 62.653 -0.577
RESID 50 (F): CB 38.790 38.790 39.120 -0.330
RESID 50 (F): H 8.919 8.919 8.345 0.574
RESID 51 (R): N 117.863 117.863 118.650 -0.787
RESID 51 (R): HA 4.137 4.137 4.371 -0.234
RESID 51 (R): C 179.065 179.065 178.560 0.505
RESID 51 (R): CA 58.977 58.977 58.450 0.527
RESID 51 (R): CB 29.601 29.601 29.866 -0.265
RESID 51 (R): H 8.382 8.382 8.492 -0.110
RESID 52 (R): N 119.300 119.300 119.321 -0.021
RESID 52 (R): HA 3.949 3.949 4.019 -0.070
RESID 52 (R): C 178.452 178.452 178.517 -0.065
RESID 52 (R): CA 58.404 58.404 58.532 -0.129
RESID 52 (R): CB 29.139 29.139 29.505 -0.366
RESID 52 (R): H 7.753 7.753 8.500 -0.747
RESID 53 (K): N 121.061 121.061 119.362 1.699
RESID 53 (K): HA 3.462 3.462 3.432 0.030
RESID 53 (K): C 178.518 178.518 178.507 0.011
RESID 53 (K): CA 57.235 57.235 59.490 -2.255
RESID 53 (K): CB 30.299 30.299 31.849 -1.550
RESID 53 (K): H 7.725 7.725 7.578 0.147
RESID 54 (E): N 117.038 117.038 118.505 -1.467
RESID 54 (E): HA 4.013 4.013 4.134 -0.121
RESID 54 (E): C 178.377 178.377 179.186 -0.809
RESID 54 (E): CA 58.478 58.478 58.573 -0.095
RESID 54 (E): CB 28.780 28.780 29.251 -0.471
RESID 54 (E): H 8.017 8.017 7.637 0.380
RESID 55 (Q): N 117.416 117.416 119.022 -1.606
RESID 55 (Q): HA 4.066 4.066 4.033 0.033
RESID 55 (Q): C 177.422 177.422 178.670 -1.248
RESID 55 (Q): CA 57.349 57.349 58.309 -0.960
RESID 55 (Q): CB 28.325 28.325 27.977 0.348
RESID 55 (Q): H 7.567 7.567 8.816 -1.249
RESID 56 (Q): N 118.686 118.686 117.498 1.188
RESID 56 (Q): HA 3.988 3.988 4.097 -0.109
RESID 56 (Q): C 177.429 177.429 178.008 -0.579
RESID 56 (Q): CA 57.106 57.106 58.170 -1.064
RESID 56 (Q): CB 28.433 28.433 28.477 -0.044
RESID 56 (Q): H 7.767 7.767 7.860 -0.093
RESID 57 (I): N 117.370 117.370 116.795 0.575
RESID 57 (I): HA 4.095 4.095 4.134 -0.039
RESID 57 (I): C 177.112 177.112 176.778 0.334
RESID 57 (I): CA 61.911 61.911 61.947 -0.035
RESID 57 (I): CB 38.074 38.074 39.713 -1.639
RESID 57 (I): H 7.794 7.794 7.516 0.278
RESID 58 (G): N 110.313 110.313 105.237 5.076
RESID 58 (G): C 174.218 174.218 174.580 -0.362
RESID 58 (G): CA 45.456 45.456 44.781 0.675
RESID 58 (G): H 7.969 7.969 7.941 0.028
RESID 59 (W): N 120.682 120.682 119.245 1.437
RESID 59 (W): HA 4.697 4.697 4.040 0.657
RESID 59 (W): C 176.145 176.145 175.514 0.631
RESID 59 (W): CA 56.824 56.824 58.282 -1.458
RESID 59 (W): CB 29.329 29.329 28.219 1.110
RESID 59 (W): H 7.906 7.906 8.601 -0.695
RESID 60 (S): N 116.397 116.397 115.180 1.217
RESID 60 (S): HA 4.319 4.319 4.042 0.277
RESID 60 (S): C 173.518 173.518 173.815 -0.297
RESID 60 (S): CA 57.965 57.965 59.761 -1.796
RESID 60 (S): CB 63.521 63.521 64.150 -0.629
RESID 60 (S): H 7.942 7.942 8.342 -0.400
RESID 61 (H): N 119.966 119.966 120.699 -0.733
RESID 61 (H): HA 4.847 4.847 4.698 0.149
RESID 61 (H): CA 53.092 53.092 53.674 -0.582
RESID 61 (H): CB 28.289 28.289 31.393 -3.104
RESID 61 (H): H 8.113 8.113 7.740 0.373
RESID 62 (P): HA 4.329 4.329 3.969 0.360
RESID 62 (P): C 176.637 176.637 177.936 -1.299
RESID 62 (P): CA 62.974 62.974 63.347 -0.373
RESID 62 (P): CB 31.745 31.745 31.511 0.234
RESID 63 (Q): N 120.593 120.593 122.868 -2.275
RESID 63 (Q): HA 4.210 4.210 3.972 0.238
RESID 63 (Q): C 175.415 175.415 174.917 0.498
RESID 63 (Q): CA 55.754 55.754 57.434 -1.680
RESID 63 (Q): CB 29.063 29.063 27.090 1.973
RESID 63 (Q): H 8.396 8.396 8.350 0.046
RESID 64 (F): N 120.113 120.113 117.352 2.761
RESID 64 (F): HA 4.655 4.655 4.588 0.067
RESID 64 (F): C 175.287 175.287 175.994 -0.707
RESID 64 (F): CA 57.044 57.044 58.930 -1.886
RESID 64 (F): CB 39.216 39.216 41.837 -2.621
RESID 64 (F): H 8.060 8.060 8.114 -0.054
RESID 65 (E): N 122.245 122.245 118.755 3.490
RESID 65 (E): HA 4.293 4.293 4.405 -0.112
RESID 65 (E): C 174.854 174.854 177.160 -2.306
RESID 65 (E): CA 55.907 55.907 56.352 -0.445
RESID 65 (E): CB 29.748 29.748 30.140 -0.392
RESID 65 (E): H 8.184 8.184 8.214 -0.030
N HA C CA CB H
RESID 3 (K): 4.044 -0.123 1.610 1.149 -1.882 0.825
RESID 4 (R): -0.146 0.365 -0.851 -3.096 -0.068 -0.299
RESID 5 (P): ----- -0.056 0.135 -0.829 -0.538 -----
RESID 6 (R): 1.788 -0.215 1.195 0.513 0.857 0.261
RESID 7 (T): 3.198 0.125 -0.157 -1.678 1.457 -0.211
RESID 8 (E): 5.169 0.091 0.587 2.802 0.397 0.026
RESID 9 (F): 4.373 0.661 0.964 -1.862 3.955 -0.032
RESID 10 (S): 1.310 0.354 -0.690 -1.588 0.199 -0.290
RESID 11 (E): 0.409 -0.045 0.614 -0.523 -1.286 0.016
RESID 12 (E): -0.736 -0.103 0.284 -0.332 -0.155 0.148
RESID 13 (Q): 1.090 -0.347 -1.175 -0.239 -0.676 -0.544
RESID 14 (K): -2.606 -0.437 -0.884 0.502 -0.042 -0.262
RESID 15 (K): -1.326 0.446 0.218 -0.413 0.350 -0.187
RESID 16 (A): -1.130 -0.069 -0.230 -0.251 0.784 0.307
RESID 17 (L): 2.331 -0.524 -1.681 -0.960 -3.136 -0.204
RESID 18 (D): -0.948 -0.038 -0.181 0.457 -0.762 -0.210
RESID 19 (L): -1.488 0.157 0.878 1.320 0.035 -0.382
RESID 20 (A): ----- -0.115 -0.219 1.522 -0.232 -0.410
RESID 21 (F): -1.255 0.475 1.395 -3.401 ----- 0.738
RESID 23 (F): -6.908 0.439 ----- ----- ----- -----
RESID 24 (D): 0.286 0.133 0.138 1.886 -12.211 0.198
RESID 25 (R): 6.005 0.181 -1.075 -1.047 4.101 0.636
RESID 26 (R): 1.500 -0.009 -1.072 -3.213 2.115 -0.613
RESID 27 (L): 0.893 -0.052 1.187 -0.335 -2.631 0.851
RESID 28 (T): 4.819 -0.093 -0.401 0.399 -0.486 -0.139
RESID 29 (P): ----- 0.055 0.979 -0.939 -0.117 -----
RESID 30 (E): -1.508 0.038 ----- 1.778 -0.853 0.679
RESID 31 (W): 5.061 0.063 -1.789 -3.480 0.793 0.187
RESID 32 (R): -1.947 -0.568 -0.710 -0.182 0.902 -0.299
RESID 33 (R): -1.235 -0.169 -0.129 0.043 -0.309 0.529
RESID 34 (Y): 0.263 -0.050 -0.032 0.328 -0.438 0.477
RESID 35 (L): 2.523 -0.665 -0.242 -0.162 0.185 0.681
RESID 36 (S): -1.345 -0.029 1.755 -0.166 0.367 -0.451
RESID 37 (Q): -1.914 0.187 -2.502 -2.638 1.024 -0.205
RESID 38 (R): 11.367 -0.319 3.260 1.232 -1.508 -0.095
RESID 39 (L): -6.606 0.181 0.679 -1.186 -0.025 -0.069
RESID 40 (G): 3.926 ----- 0.766 1.033 ----- -0.096
RESID 41 (L): 5.032 -0.155 1.115 -1.087 2.581 -0.151
RESID 42 (N): 2.238 -0.050 -0.381 0.078 -0.787 0.258
RESID 43 (E): -0.211 -0.306 -0.325 0.786 0.008 -0.097
RESID 44 (E): -0.111 0.105 0.422 -0.110 -1.058 -0.212
RESID 45 (Q): 0.668 -0.320 -0.056 0.890 0.903 0.003
RESID 46 (I): -2.112 -0.139 -0.884 -0.112 0.203 -0.320
RESID 47 (E): -0.934 -0.124 -0.678 -0.086 -0.254 0.132
RESID 48 (R): -2.334 -0.172 0.380 0.235 -0.044 0.167
RESID 49 (W): 0.277 -0.330 0.206 3.218 -0.207 0.556
RESID 50 (F): -1.471 -0.040 0.909 -0.577 -0.330 0.574
RESID 51 (R): -0.787 -0.234 0.505 0.527 -0.265 -0.110
RESID 52 (R): -0.021 -0.070 -0.065 -0.129 -0.366 -0.747
RESID 53 (K): 1.699 0.030 0.011 -2.255 -1.550 0.147
RESID 54 (E): -1.467 -0.121 -0.809 -0.095 -0.471 0.380
RESID 55 (Q): -1.606 0.033 -1.248 -0.960 0.348 -1.249
RESID 56 (Q): 1.188 -0.109 -0.579 -1.064 -0.044 -0.093
RESID 57 (I): 0.575 -0.039 0.334 -0.035 -1.639 0.278
RESID 58 (G): 5.076 ----- -0.362 0.675 ----- 0.028
RESID 59 (W): 1.437 0.657 0.631 -1.458 1.110 -0.695
RESID 60 (S): 1.217 0.277 -0.297 -1.796 -0.629 -0.400
RESID 61 (H): -0.733 0.149 ----- -0.582 -3.104 0.373
RESID 62 (P): ----- 0.360 -1.299 -0.373 0.234 -----
RESID 63 (Q): -2.275 0.238 0.498 -1.680 1.973 0.046
RESID 64 (F): 2.761 0.067 -0.707 -1.886 -2.621 -0.054
RESID 65 (E): 3.490 -0.112 -2.306 -0.445 -0.392 -0.030
DATA CS_STAT_INFO N RMS: 3.142 ppm Count: 59 Average Difference: -0.787 +/- 3.068 ppm
DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 63 Average Difference: 0.010 +/- 0.272 ppm
DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 60 Average Difference: 0.034 +/- 1.007 ppm
DATA CS_STAT_INFO CA RMS: 1.405 ppm Count: 62 Average Difference: 0.354 +/- 1.371 ppm
DATA CS_STAT_INFO CB RMS: 2.098 ppm Count: 59 Average Difference: 0.304 +/- 2.094 ppm
DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 59 Average Difference: -0.006 +/- 0.414 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 2 (E): N 124.541 124.541 118.672 5.869
RESID 2 (E): HA 4.370 4.370 3.887 0.483
RESID 2 (E): C 175.591 175.591 175.808 -0.217
RESID 2 (E): CA 55.941 55.941 58.472 -2.531
RESID 2 (E): CB 30.008 30.008 28.504 1.504
RESID 2 (E): H 8.763 8.763 8.928 -0.165
RESID 3 (K): N 123.564 123.564 119.814 3.750
RESID 3 (K): HA 4.289 4.289 4.167 0.122
RESID 3 (K): C 176.040 176.040 175.853 0.187
RESID 3 (K): CA 55.997 55.997 56.182 -0.185
RESID 3 (K): CB 32.657 32.657 32.833 -0.176
RESID 3 (K): H 8.455 8.455 8.032 0.423
RESID 4 (R): N 123.374 123.374 121.561 1.813
RESID 4 (R): HA 4.623 4.623 4.404 0.219
RESID 4 (R): C 174.021 174.021 175.481 -1.460
RESID 4 (R): CA 53.459 53.459 53.995 -0.536
RESID 4 (R): CB 29.919 29.919 30.123 -0.204
RESID 4 (R): H 8.294 8.294 8.681 -0.387
RESID 5 (P): HA 4.418 4.418 4.534 -0.116
RESID 5 (P): C 176.696 176.696 177.744 -1.048
RESID 5 (P): CA 62.686 62.686 64.019 -1.333
RESID 5 (P): CB 31.882 31.882 31.963 -0.081
RESID 6 (R): N 121.552 121.552 118.817 2.735
RESID 6 (R): HA 4.341 4.341 4.265 0.076
RESID 6 (R): C 176.424 176.424 175.871 0.553
RESID 6 (R): CA 56.006 56.006 56.652 -0.646
RESID 6 (R): CB 30.430 30.430 29.344 1.086
RESID 6 (R): H 8.419 8.419 8.322 0.097
RESID 7 (T): N 115.248 115.248 110.613 4.635
RESID 7 (T): HA 4.324 4.324 4.089 0.235
RESID 7 (T): C 174.013 174.013 173.938 0.075
RESID 7 (T): CA 61.136 61.136 63.319 -2.183
RESID 7 (T): CB 69.546 69.546 67.155 2.391
RESID 7 (T): H 8.074 8.074 7.757 0.317
RESID 8 (E): N 124.006 124.006 118.985 5.021
RESID 8 (E): HA 4.125 4.125 4.048 0.077
RESID 8 (E): C 175.398 175.398 174.680 0.718
RESID 8 (E): CA 56.663 56.663 54.661 2.002
RESID 8 (E): CB 30.203 30.203 30.441 -0.238
RESID 8 (E): H 8.277 8.277 8.188 0.089
RESID 9 (F): N 118.514 118.514 115.923 2.591
RESID 9 (F): HA 4.955 4.955 4.131 0.824
RESID 9 (F): C 175.936 175.936 174.573 1.363
RESID 9 (F): CA 55.393 55.393 57.127 -1.734
RESID 9 (F): CB 40.366 40.366 37.144 3.222
RESID 9 (F): H 7.995 7.995 8.044 -0.049
RESID 10 (S): N 119.578 119.578 118.210 1.368
RESID 10 (S): HA 4.571 4.571 4.448 0.123
RESID 10 (S): C 174.977 174.977 175.334 -0.357
RESID 10 (S): CA 56.762 56.762 56.180 0.582
RESID 10 (S): CB 65.096 65.096 64.949 0.147
RESID 10 (S): H 9.115 9.115 8.236 0.879
RESID 11 (E): N 121.401 121.401 121.877 -0.476
RESID 11 (E): HA 4.020 4.020 3.871 0.149
RESID 11 (E): C 178.918 178.918 178.373 0.545
RESID 11 (E): CA 59.612 59.612 60.056 -0.444
RESID 11 (E): CB 28.450 28.450 29.352 -0.902
RESID 11 (E): H 9.034 9.034 9.095 -0.061
RESID 12 (E): N 117.977 117.977 117.997 -0.020
RESID 12 (E): HA 3.993 3.993 4.012 -0.019
RESID 12 (E): C 179.489 179.489 179.032 0.457
RESID 12 (E): CA 59.448 59.448 59.195 0.253
RESID 12 (E): CB 28.574 28.574 28.457 0.117
RESID 12 (E): H 8.554 8.554 8.267 0.287
RESID 13 (Q): N 119.707 119.707 118.454 1.253
RESID 13 (Q): HA 3.805 3.805 4.178 -0.373
RESID 13 (Q): C 177.230 177.230 178.481 -1.251
RESID 13 (Q): CA 58.867 58.867 58.140 0.727
RESID 13 (Q): CB 27.840 27.840 27.988 -0.148
RESID 13 (Q): H 7.781 7.781 8.284 -0.503
RESID 14 (K): N 118.090 118.090 120.428 -2.338
RESID 14 (K): HA 3.295 3.295 3.700 -0.405
RESID 14 (K): C 178.112 178.112 179.318 -1.206
RESID 14 (K): CA 60.137 60.137 59.319 0.818
RESID 14 (K): CB 32.002 32.002 31.775 0.227
RESID 14 (K): H 8.225 8.225 8.520 -0.295
RESID 15 (K): N 117.469 117.469 118.964 -1.495
RESID 15 (K): HA 4.067 4.067 4.045 0.022
RESID 15 (K): C 178.895 178.895 179.174 -0.279
RESID 15 (K): CA 58.979 58.979 59.511 -0.532
RESID 15 (K): CB 32.140 32.140 31.925 0.214
RESID 15 (K): H 7.782 7.782 7.520 0.262
RESID 16 (A): N 121.158 121.158 122.612 -1.454
RESID 16 (A): HA 4.109 4.109 4.148 -0.039
RESID 16 (A): C 179.645 179.645 179.769 -0.124
RESID 16 (A): CA 54.699 54.699 54.818 -0.119
RESID 16 (A): CB 18.931 18.931 18.212 0.719
RESID 16 (A): H 7.624 7.624 7.902 -0.278
RESID 17 (L): N 119.559 119.559 116.194 3.365
RESID 17 (L): HA 3.569 3.569 4.100 -0.531
RESID 17 (L): C 178.076 178.076 179.747 -1.671
RESID 17 (L): CA 57.555 57.555 58.452 -0.897
RESID 17 (L): CB 38.604 38.604 41.671 -3.067
RESID 17 (L): H 8.106 8.106 8.139 -0.033
RESID 18 (D): N 119.158 119.158 119.775 -0.617
RESID 18 (D): HA 4.530 4.530 4.520 0.010
RESID 18 (D): C 178.373 178.373 177.849 0.524
RESID 18 (D): CA 57.560 57.560 56.830 0.730
RESID 18 (D): CB 40.147 40.147 41.330 -1.183
RESID 18 (D): H 7.793 7.793 8.220 -0.427
RESID 19 (L): N 118.661 118.661 119.722 -1.061
RESID 19 (L): HA 4.282 4.282 4.020 0.262
RESID 19 (L): C 179.010 179.010 177.779 1.231
RESID 19 (L): CA 58.028 58.028 57.360 0.668
RESID 19 (L): CB 41.953 41.953 41.604 0.349
RESID 19 (L): H 7.760 7.760 7.626 0.134
RESID 20 (A): HA 4.034 4.034 3.900 0.134
RESID 20 (A): C 178.016 178.016 178.803 -0.787
RESID 20 (A): CA 55.402 55.402 54.264 1.138
RESID 20 (A): CB 18.754 18.754 18.934 -0.180
RESID 20 (A): H 7.010 7.010 7.317 -0.307
RESID 21 (F): N 119.009 119.009 119.756 -0.747
RESID 21 (F): HA 4.698 4.698 4.288 0.410
RESID 21 (F): C 175.561 175.561 175.640 -0.079
RESID 21 (F): CA 56.915 56.915 60.453 -3.538
RESID 21 (F): H 8.579 8.579 7.618 0.961
RESID 23 (F): N 115.672 115.672 123.673 -8.001
RESID 23 (F): HA 4.355 4.355 3.784 0.571
RESID 24 (D): N 119.725 119.725 119.657 0.068
RESID 24 (D): HA 4.945 4.945 4.365 0.580
RESID 24 (D): C 175.424 175.424 176.174 -0.750
RESID 24 (D): CA 55.794 55.794 55.380 0.414
RESID 24 (D): CB 29.988 29.988 41.387 -11.399
RESID 24 (D): H 8.286 8.286 8.136 0.150
RESID 25 (R): N 124.145 124.145 115.836 8.309
RESID 25 (R): HA 4.261 4.261 4.052 0.209
RESID 25 (R): C 175.296 175.296 175.101 0.195
RESID 25 (R): CA 56.053 56.053 56.893 -0.840
RESID 25 (R): CB 32.743 32.743 27.364 5.379
RESID 25 (R): H 8.398 8.398 7.973 0.425
RESID 26 (R): N 122.273 122.273 119.944 2.329
RESID 26 (R): HA 4.404 4.404 4.298 0.106
RESID 26 (R): C 174.287 174.287 175.235 -0.948
RESID 26 (R): CA 53.127 53.127 56.945 -3.818
RESID 26 (R): CB 31.506 31.506 29.001 2.505
RESID 26 (R): H 8.110 8.110 7.992 0.118
RESID 27 (L): N 123.602 123.602 122.268 1.334
RESID 27 (L): HA 4.428 4.428 4.634 -0.206
RESID 27 (L): C 176.021 176.021 175.222 0.799
RESID 27 (L): CA 54.345 54.345 55.117 -0.772
RESID 27 (L): CB 40.002 40.002 43.555 -3.553
RESID 27 (L): H 8.506 8.506 8.481 0.025
RESID 28 (T): N 117.302 117.302 111.589 5.713
RESID 28 (T): HA 4.688 4.688 4.667 0.021
RESID 28 (T): C 173.074 173.074 173.689 -0.615
RESID 28 (T): CA 59.395 59.395 59.503 -0.108
RESID 28 (T): CB 68.448 68.448 68.930 -0.482
RESID 28 (T): H 7.542 7.542 8.022 -0.480
RESID 29 (P): HA 4.123 4.123 4.082 0.041
RESID 29 (P): C 179.121 179.121 178.913 0.208
RESID 29 (P): CA 65.848 65.848 66.342 -0.494
RESID 29 (P): CB 31.539 31.539 31.701 -0.162
RESID 30 (E): N 116.125 116.125 116.600 -0.475
RESID 30 (E): HA 4.140 4.140 4.230 -0.090
RESID 30 (E): CA 60.175 60.175 59.146 1.029
RESID 30 (E): CB 28.432 28.432 29.283 -0.851
RESID 30 (E): H 9.126 9.126 8.653 0.473
RESID 31 (W): N 124.774 124.774 119.812 4.962
RESID 31 (W): HA 4.654 4.654 4.641 0.013
RESID 31 (W): C 176.957 176.957 178.615 -1.658
RESID 31 (W): CA 56.284 56.284 59.012 -2.728
RESID 31 (W): CB 30.397 30.397 29.059 1.338
RESID 31 (W): H 7.900 7.900 7.444 0.456
RESID 32 (R): N 118.306 118.306 120.798 -2.492
RESID 32 (R): HA 3.503 3.503 4.006 -0.503
RESID 32 (R): C 177.825 177.825 178.512 -0.687
RESID 32 (R): CA 59.947 59.947 60.207 -0.260
RESID 32 (R): CB 30.754 30.754 30.266 0.488
RESID 32 (R): H 8.629 8.629 9.082 -0.453
RESID 33 (R): N 118.366 118.366 118.722 -0.356
RESID 33 (R): HA 3.942 3.942 4.232 -0.290
RESID 33 (R): C 178.329 178.329 178.580 -0.251
RESID 33 (R): CA 59.220 59.220 58.425 0.795
RESID 33 (R): CB 29.737 29.737 29.386 0.351
RESID 33 (R): H 8.164 8.164 7.659 0.505
RESID 34 (Y): N 120.565 120.565 121.367 -0.802
RESID 34 (Y): HA 4.087 4.087 4.181 -0.094
RESID 34 (Y): C 177.395 177.395 177.908 -0.513
RESID 34 (Y): CA 61.817 61.817 61.892 -0.075
RESID 34 (Y): CB 38.026 38.026 38.540 -0.514
RESID 34 (Y): H 7.983 7.983 7.831 0.152
RESID 35 (L): N 118.260 118.260 116.676 1.584
RESID 35 (L): HA 3.430 3.430 3.945 -0.515
RESID 35 (L): C 178.458 178.458 179.027 -0.569
RESID 35 (L): CA 57.288 57.288 57.673 -0.385
RESID 35 (L): CB 42.089 42.089 41.786 0.303
RESID 35 (L): H 8.376 8.376 8.433 -0.057
RESID 36 (S): N 113.787 113.787 113.866 -0.079
RESID 36 (S): HA 4.069 4.069 4.123 -0.054
RESID 36 (S): C 178.481 178.481 176.941 1.540
RESID 36 (S): CA 60.901 60.901 60.654 0.247
RESID 36 (S): CB 63.222 63.222 63.172 0.050
RESID 36 (S): H 7.860 7.860 8.034 -0.174
RESID 37 (Q): N 119.515 119.515 122.028 -2.513
RESID 37 (Q): HA 4.225 4.225 4.063 0.162
RESID 37 (Q): C 174.789 174.789 177.258 -2.469
RESID 37 (Q): CA 55.821 55.821 58.242 -2.421
RESID 37 (Q): CB 29.728 29.728 28.521 1.207
RESID 37 (Q): H 7.744 7.744 7.674 0.070
RESID 38 (R): N 126.791 126.791 114.891 11.900
RESID 38 (R): HA 4.101 4.101 4.483 -0.382
RESID 38 (R): C 180.785 180.785 176.973 3.812
RESID 38 (R): CA 57.062 57.062 55.539 1.523
RESID 38 (R): CB 29.668 29.668 31.418 -1.750
RESID 38 (R): H 7.795 7.795 7.907 -0.112
RESID 39 (L): N 113.908 113.908 120.555 -6.647
RESID 39 (L): HA 4.331 4.331 4.288 0.043
RESID 39 (L): C 177.373 177.373 176.583 0.790
RESID 39 (L): CA 54.274 54.274 55.136 -0.862
RESID 39 (L): CB 42.469 42.469 42.911 -0.442
RESID 39 (L): H 8.080 8.080 7.807 0.273
RESID 40 (G): N 109.188 109.188 105.404 3.784
RESID 40 (G): C 174.050 174.050 173.344 0.706
RESID 40 (G): CA 46.540 46.540 45.528 1.012
RESID 40 (G): H 7.597 7.597 7.733 -0.136
RESID 41 (L): N 118.237 118.237 111.917 6.320
RESID 41 (L): HA 4.678 4.678 4.835 -0.157
RESID 41 (L): C 175.741 175.741 174.326 1.415
RESID 41 (L): CA 51.977 51.977 52.347 -0.370
RESID 41 (L): CB 46.181 46.181 43.447 2.734
RESID 41 (L): H 7.118 7.118 7.228 -0.110
RESID 42 (N): N 119.260 119.260 117.024 2.236
RESID 42 (N): HA 4.712 4.712 4.805 -0.093
RESID 42 (N): C 176.294 176.294 176.768 -0.474
RESID 42 (N): CA 52.300 52.300 52.029 0.271
RESID 42 (N): CB 38.684 38.684 39.606 -0.922
RESID 42 (N): H 8.877 8.877 8.585 0.292
RESID 43 (E): N 120.734 120.734 120.955 -0.221
RESID 43 (E): HA 3.656 3.656 4.030 -0.374
RESID 43 (E): C 178.035 178.035 177.644 0.391
RESID 43 (E): CA 61.358 61.358 60.266 1.092
RESID 43 (E): CB 29.466 29.466 29.169 0.297
RESID 43 (E): H 8.953 8.953 9.011 -0.058
RESID 44 (E): N 119.055 119.055 117.856 1.199
RESID 44 (E): HA 4.111 4.111 4.350 -0.239
RESID 44 (E): C 179.071 179.071 179.374 -0.303
RESID 44 (E): CA 59.336 59.336 59.206 0.130
RESID 44 (E): CB 28.181 28.181 28.845 -0.664
RESID 44 (E): H 8.577 8.577 8.799 -0.222
RESID 45 (Q): N 118.627 118.627 118.394 0.233
RESID 45 (Q): HA 4.109 4.109 4.494 -0.385
RESID 45 (Q): C 178.782 178.782 178.609 0.173
RESID 45 (Q): CA 58.887 58.887 57.760 1.127
RESID 45 (Q): CB 29.344 29.344 28.573 0.771
RESID 45 (Q): H 7.941 7.941 8.017 -0.076
RESID 46 (I): N 118.838 118.838 120.578 -1.740
RESID 46 (I): HA 3.640 3.640 3.854 -0.214
RESID 46 (I): C 177.392 177.392 178.386 -0.994
RESID 46 (I): CA 64.251 64.251 64.576 -0.325
RESID 46 (I): CB 36.949 36.949 36.795 0.154
RESID 46 (I): H 7.473 7.473 7.675 -0.202
RESID 47 (E): N 119.007 119.007 120.046 -1.039
RESID 47 (E): HA 3.855 3.855 4.016 -0.161
RESID 47 (E): C 178.674 178.674 179.248 -0.574
RESID 47 (E): CA 59.641 59.641 59.730 -0.089
RESID 47 (E): CB 28.924 28.924 29.257 -0.333
RESID 47 (E): H 8.169 8.169 7.983 0.186
RESID 48 (R): N 118.349 118.349 120.554 -2.205
RESID 48 (R): HA 4.024 4.024 4.212 -0.188
RESID 48 (R): C 178.682 178.682 178.398 0.284
RESID 48 (R): CA 59.590 59.590 59.433 0.157
RESID 48 (R): CB 29.969 29.969 30.140 -0.171
RESID 48 (R): H 8.299 8.299 7.893 0.406
RESID 49 (W): N 120.853 120.853 120.416 0.437
RESID 49 (W): HA 3.976 3.976 4.216 -0.240
RESID 49 (W): C 178.736 178.736 178.360 0.376
RESID 49 (W): CA 61.963 61.963 58.482 3.481
RESID 49 (W): CB 29.001 29.001 29.128 -0.127
RESID 49 (W): H 8.265 8.265 8.083 0.182
RESID 50 (F): N 120.046 120.046 121.821 -1.775
RESID 50 (F): HA 4.016 4.016 3.805 0.211
RESID 50 (F): C 177.941 177.941 176.773 1.168
RESID 50 (F): CA 62.076 62.076 62.348 -0.272
RESID 50 (F): CB 38.790 38.790 39.139 -0.349
RESID 50 (F): H 8.919 8.919 7.949 0.970
RESID 51 (R): N 117.863 117.863 118.583 -0.720
RESID 51 (R): HA 4.137 4.137 4.120 0.017
RESID 51 (R): C 179.065 179.065 178.308 0.757
RESID 51 (R): CA 58.977 58.977 59.039 -0.062
RESID 51 (R): CB 29.601 29.601 29.870 -0.269
RESID 51 (R): H 8.382 8.382 8.387 -0.005
RESID 52 (R): N 119.300 119.300 119.193 0.107
RESID 52 (R): HA 3.949 3.949 3.990 -0.041
RESID 52 (R): C 178.452 178.452 178.372 0.080
RESID 52 (R): CA 58.404 58.404 58.323 0.081
RESID 52 (R): CB 29.139 29.139 29.490 -0.351
RESID 52 (R): H 7.753 7.753 8.610 -0.857
RESID 53 (K): N 121.061 121.061 118.419 2.642
RESID 53 (K): HA 3.462 3.462 2.971 0.491
RESID 53 (K): C 178.518 178.518 177.556 0.962
RESID 53 (K): CA 57.235 57.235 58.642 -1.407
RESID 53 (K): CB 30.299 30.299 31.257 -0.958
RESID 53 (K): H 7.725 7.725 7.291 0.434
RESID 54 (E): N 117.038 117.038 116.416 0.622
RESID 54 (E): HA 4.013 4.013 4.162 -0.149
RESID 54 (E): C 178.377 178.377 179.220 -0.843
RESID 54 (E): CA 58.478 58.478 57.985 0.493
RESID 54 (E): CB 28.780 28.780 29.636 -0.856
RESID 54 (E): H 8.017 8.017 7.266 0.751
RESID 55 (Q): N 117.416 117.416 118.956 -1.540
RESID 55 (Q): HA 4.066 4.066 4.023 0.043
RESID 55 (Q): C 177.422 177.422 178.812 -1.390
RESID 55 (Q): CA 57.349 57.349 58.128 -0.779
RESID 55 (Q): CB 28.325 28.325 27.854 0.471
RESID 55 (Q): H 7.567 7.567 8.488 -0.921
RESID 56 (Q): N 118.686 118.686 117.976 0.710
RESID 56 (Q): HA 3.988 3.988 4.148 -0.160
RESID 56 (Q): C 177.429 177.429 177.820 -0.391
RESID 56 (Q): CA 57.106 57.106 57.968 -0.862
RESID 56 (Q): CB 28.433 28.433 28.689 -0.256
RESID 56 (Q): H 7.767 7.767 7.867 -0.100
RESID 57 (I): N 117.370 117.370 111.822 5.548
RESID 57 (I): HA 4.095 4.095 4.361 -0.266
RESID 57 (I): C 177.112 177.112 176.916 0.196
RESID 57 (I): CA 61.911 61.911 61.188 0.723
RESID 57 (I): CB 38.074 38.074 39.586 -1.512
RESID 57 (I): H 7.794 7.794 7.572 0.222
RESID 58 (G): N 110.313 110.313 109.250 1.063
RESID 58 (G): C 174.218 174.218 174.227 -0.009
RESID 58 (G): CA 45.456 45.456 44.899 0.557
RESID 58 (G): H 7.969 7.969 8.447 -0.478
RESID 59 (W): N 120.682 120.682 119.433 1.249
RESID 59 (W): HA 4.697 4.697 4.041 0.656
RESID 59 (W): C 176.145 176.145 176.017 0.128
RESID 59 (W): CA 56.824 56.824 58.849 -2.025
RESID 59 (W): CB 29.329 29.329 28.480 0.849
RESID 59 (W): H 7.906 7.906 8.509 -0.603
RESID 60 (S): N 116.397 116.397 115.135 1.262
RESID 60 (S): HA 4.319 4.319 3.941 0.378
RESID 60 (S): C 173.518 173.518 174.386 -0.868
RESID 60 (S): CA 57.965 57.965 60.062 -2.097
RESID 60 (S): CB 63.521 63.521 63.517 0.004
RESID 60 (S): H 7.942 7.942 8.178 -0.236
RESID 61 (H): N 119.966 119.966 119.084 0.882
RESID 61 (H): HA 4.847 4.847 4.753 0.094
RESID 61 (H): CA 53.092 53.092 55.993 -2.901
RESID 61 (H): CB 28.289 28.289 28.186 0.103
RESID 61 (H): H 8.113 8.113 8.370 -0.257
RESID 62 (P): HA 4.329 4.329 4.724 -0.395
RESID 62 (P): C 176.637 176.637 177.179 -0.542
RESID 62 (P): CA 62.974 62.974 63.594 -0.620
RESID 62 (P): CB 31.745 31.745 32.943 -1.198
RESID 63 (Q): N 120.593 120.593 118.292 2.301
RESID 63 (Q): HA 4.210 4.210 4.280 -0.070
RESID 63 (Q): C 175.415 175.415 175.206 0.209
RESID 63 (Q): CA 55.754 55.754 57.019 -1.265
RESID 63 (Q): CB 29.063 29.063 26.558 2.505
RESID 63 (Q): H 8.396 8.396 8.346 0.050
RESID 64 (F): N 120.113 120.113 119.925 0.188
RESID 64 (F): HA 4.655 4.655 4.173 0.482
RESID 64 (F): C 175.287 175.287 176.368 -1.081
RESID 64 (F): CA 57.044 57.044 60.264 -3.220
RESID 64 (F): CB 39.216 39.216 39.090 0.126
RESID 64 (F): H 8.060 8.060 8.190 -0.130
RESID 65 (E): N 122.245 122.245 116.560 5.685
RESID 65 (E): HA 4.293 4.293 4.192 0.101
RESID 65 (E): C 174.854 174.854 177.098 -2.244
RESID 65 (E): CA 55.907 55.907 57.167 -1.260
RESID 65 (E): CB 29.748 29.748 30.139 -0.391
RESID 65 (E): H 8.184 8.184 8.609 -0.425
N HA C CA CB H
RESID 3 (K): 3.750 0.122 0.187 -0.185 -0.176 0.423
RESID 4 (R): 1.813 0.219 -1.460 -0.536 -0.204 -0.387
RESID 5 (P): ----- -0.116 -1.048 -1.333 -0.081 -----
RESID 6 (R): 2.735 0.076 0.553 -0.646 1.086 0.097
RESID 7 (T): 4.635 0.235 0.075 -2.183 2.391 0.317
RESID 8 (E): 5.021 0.077 0.718 2.002 -0.238 0.089
RESID 9 (F): 2.591 0.824 1.363 -1.734 3.222 -0.049
RESID 10 (S): 1.368 0.123 -0.357 0.582 0.147 0.879
RESID 11 (E): -0.476 0.149 0.545 -0.444 -0.902 -0.061
RESID 12 (E): -0.020 -0.019 0.457 0.253 0.117 0.287
RESID 13 (Q): 1.253 -0.373 -1.251 0.727 -0.148 -0.503
RESID 14 (K): -2.338 -0.405 -1.206 0.818 0.227 -0.295
RESID 15 (K): -1.495 0.022 -0.279 -0.532 0.214 0.262
RESID 16 (A): -1.454 -0.039 -0.124 -0.119 0.719 -0.278
RESID 17 (L): 3.365 -0.531 -1.671 -0.897 -3.067 -0.033
RESID 18 (D): -0.617 0.010 0.524 0.730 -1.183 -0.427
RESID 19 (L): -1.061 0.262 1.231 0.668 0.349 0.134
RESID 20 (A): ----- 0.134 -0.787 1.138 -0.180 -0.307
RESID 21 (F): -0.747 0.410 -0.079 -3.538 ----- 0.961
RESID 23 (F): -8.001 0.571 ----- ----- ----- -----
RESID 24 (D): 0.068 0.580 -0.750 0.414 -11.399 0.150
RESID 25 (R): 8.309 0.209 0.195 -0.840 5.379 0.425
RESID 26 (R): 2.329 0.106 -0.948 -3.818 2.505 0.118
RESID 27 (L): 1.334 -0.206 0.799 -0.772 -3.553 0.025
RESID 28 (T): 5.713 0.021 -0.615 -0.108 -0.482 -0.480
RESID 29 (P): ----- 0.041 0.208 -0.494 -0.162 -----
RESID 30 (E): -0.475 -0.090 ----- 1.029 -0.851 0.473
RESID 31 (W): 4.962 0.013 -1.658 -2.728 1.338 0.456
RESID 32 (R): -2.492 -0.503 -0.687 -0.260 0.488 -0.453
RESID 33 (R): -0.356 -0.290 -0.251 0.795 0.351 0.505
RESID 34 (Y): -0.802 -0.094 -0.513 -0.075 -0.514 0.152
RESID 35 (L): 1.584 -0.515 -0.569 -0.385 0.303 -0.057
RESID 36 (S): -0.079 -0.054 1.540 0.247 0.050 -0.174
RESID 37 (Q): -2.513 0.162 -2.469 -2.421 1.207 0.070
RESID 38 (R): 11.900 -0.382 3.812 1.523 -1.750 -0.112
RESID 39 (L): -6.647 0.043 0.790 -0.862 -0.442 0.273
RESID 40 (G): 3.784 ----- 0.706 1.012 ----- -0.136
RESID 41 (L): 6.320 -0.157 1.415 -0.370 2.734 -0.110
RESID 42 (N): 2.236 -0.093 -0.474 0.271 -0.922 0.292
RESID 43 (E): -0.221 -0.374 0.391 1.092 0.297 -0.058
RESID 44 (E): 1.199 -0.239 -0.303 0.130 -0.664 -0.222
RESID 45 (Q): 0.233 -0.385 0.173 1.127 0.771 -0.076
RESID 46 (I): -1.740 -0.214 -0.994 -0.325 0.154 -0.202
RESID 47 (E): -1.039 -0.161 -0.574 -0.089 -0.333 0.186
RESID 48 (R): -2.205 -0.188 0.284 0.157 -0.171 0.406
RESID 49 (W): 0.437 -0.240 0.376 3.481 -0.127 0.182
RESID 50 (F): -1.775 0.211 1.168 -0.272 -0.349 0.970
RESID 51 (R): -0.720 0.017 0.757 -0.062 -0.269 -0.005
RESID 52 (R): 0.107 -0.041 0.080 0.081 -0.351 -0.857
RESID 53 (K): 2.642 0.491 0.962 -1.407 -0.958 0.434
RESID 54 (E): 0.622 -0.149 -0.843 0.493 -0.856 0.751
RESID 55 (Q): -1.540 0.043 -1.390 -0.779 0.471 -0.921
RESID 56 (Q): 0.710 -0.160 -0.391 -0.862 -0.256 -0.100
RESID 57 (I): 5.548 -0.266 0.196 0.723 -1.512 0.222
RESID 58 (G): 1.063 ----- -0.009 0.557 ----- -0.478
RESID 59 (W): 1.249 0.656 0.128 -2.025 0.849 -0.603
RESID 60 (S): 1.262 0.378 -0.868 -2.097 0.004 -0.236
RESID 61 (H): 0.882 0.094 ----- -2.901 0.103 -0.257
RESID 62 (P): ----- -0.395 -0.542 -0.620 -1.198 -----
RESID 63 (Q): 2.301 -0.070 0.209 -1.265 2.505 0.050
RESID 64 (F): 0.188 0.482 -1.081 -3.220 0.126 -0.130
RESID 65 (E): 5.685 0.101 -2.244 -1.260 -0.391 -0.425
DATA CS_STAT_INFO N RMS: 3.435 ppm Count: 59 Average Difference: -1.123 +/- 3.274 ppm
DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 63 Average Difference: -0.016 +/- 0.297 ppm
DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 60 Average Difference: 0.113 +/- 1.023 ppm
DATA CS_STAT_INFO CA RMS: 1.416 ppm Count: 62 Average Difference: 0.402 +/- 1.369 ppm
DATA CS_STAT_INFO CB RMS: 2.021 ppm Count: 59 Average Difference: 0.069 +/- 2.037 ppm
DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 59 Average Difference: -0.017 +/- 0.398 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 2 (E): N 124.541 124.541 118.815 5.726
RESID 2 (E): HA 4.370 4.370 4.326 0.044
RESID 2 (E): C 175.591 175.591 174.784 0.807
RESID 2 (E): CA 55.941 55.941 56.851 -0.910
RESID 2 (E): CB 30.008 30.008 30.202 -0.194
RESID 2 (E): H 8.763 8.763 8.182 0.581
RESID 3 (K): N 123.564 123.564 118.507 5.057
RESID 3 (K): HA 4.289 4.289 4.417 -0.128
RESID 3 (K): C 176.040 176.040 176.403 -0.363
RESID 3 (K): CA 55.997 55.997 55.134 0.863
RESID 3 (K): CB 32.657 32.657 32.673 -0.016
RESID 3 (K): H 8.455 8.455 7.813 0.642
RESID 4 (R): N 123.374 123.374 122.040 1.334
RESID 4 (R): HA 4.623 4.623 4.253 0.370
RESID 4 (R): C 174.021 174.021 175.536 -1.515
RESID 4 (R): CA 53.459 53.459 55.391 -1.932
RESID 4 (R): CB 29.919 29.919 29.292 0.627
RESID 4 (R): H 8.294 8.294 8.607 -0.313
RESID 5 (P): HA 4.418 4.418 4.211 0.207
RESID 5 (P): C 176.696 176.696 176.678 0.018
RESID 5 (P): CA 62.686 62.686 65.194 -2.508
RESID 5 (P): CB 31.882 31.882 31.919 -0.037
RESID 6 (R): N 121.552 121.552 114.565 6.987
RESID 6 (R): HA 4.341 4.341 4.441 -0.100
RESID 6 (R): C 176.424 176.424 174.727 1.697
RESID 6 (R): CA 56.006 56.006 56.426 -0.420
RESID 6 (R): CB 30.430 30.430 31.437 -1.007
RESID 6 (R): H 8.419 8.419 8.273 0.146
RESID 7 (T): N 115.248 115.248 109.711 5.537
RESID 7 (T): HA 4.324 4.324 4.591 -0.267
RESID 7 (T): C 174.013 174.013 173.558 0.455
RESID 7 (T): CA 61.136 61.136 61.744 -0.608
RESID 7 (T): CB 69.546 69.546 69.886 -0.340
RESID 7 (T): H 8.074 8.074 7.866 0.208
RESID 8 (E): N 124.006 124.006 121.697 2.309
RESID 8 (E): HA 4.125 4.125 3.970 0.155
RESID 8 (E): C 175.398 175.398 174.698 0.700
RESID 8 (E): CA 56.663 56.663 55.834 0.829
RESID 8 (E): CB 30.203 30.203 30.736 -0.533
RESID 8 (E): H 8.277 8.277 8.513 -0.236
RESID 9 (F): N 118.514 118.514 115.077 3.437
RESID 9 (F): HA 4.955 4.955 4.070 0.885
RESID 9 (F): C 175.936 175.936 174.829 1.107
RESID 9 (F): CA 55.393 55.393 57.759 -2.366
RESID 9 (F): CB 40.366 40.366 36.452 3.914
RESID 9 (F): H 7.995 7.995 8.041 -0.046
RESID 10 (S): N 119.578 119.578 118.701 0.877
RESID 10 (S): HA 4.571 4.571 4.347 0.224
RESID 10 (S): C 174.977 174.977 175.814 -0.837
RESID 10 (S): CA 56.762 56.762 58.404 -1.641
RESID 10 (S): CB 65.096 65.096 64.570 0.526
RESID 10 (S): H 9.115 9.115 8.817 0.298
RESID 11 (E): N 121.401 121.401 121.215 0.186
RESID 11 (E): HA 4.020 4.020 4.049 -0.029
RESID 11 (E): C 178.918 178.918 178.812 0.106
RESID 11 (E): CA 59.612 59.612 59.894 -0.282
RESID 11 (E): CB 28.450 28.450 29.258 -0.808
RESID 11 (E): H 9.034 9.034 9.035 -0.001
RESID 12 (E): N 117.977 117.977 120.315 -2.338
RESID 12 (E): HA 3.993 3.993 4.009 -0.016
RESID 12 (E): C 179.489 179.489 178.861 0.628
RESID 12 (E): CA 59.448 59.448 59.467 -0.019
RESID 12 (E): CB 28.574 28.574 29.171 -0.597
RESID 12 (E): H 8.554 8.554 7.809 0.745
RESID 13 (Q): N 119.707 119.707 118.856 0.851
RESID 13 (Q): HA 3.805 3.805 4.128 -0.323
RESID 13 (Q): C 177.230 177.230 178.632 -1.402
RESID 13 (Q): CA 58.867 58.867 59.081 -0.214
RESID 13 (Q): CB 27.840 27.840 28.462 -0.622
RESID 13 (Q): H 7.781 7.781 8.429 -0.648
RESID 14 (K): N 118.090 118.090 120.898 -2.808
RESID 14 (K): HA 3.295 3.295 3.751 -0.456
RESID 14 (K): C 178.112 178.112 178.778 -0.666
RESID 14 (K): CA 60.137 60.137 60.489 -0.352
RESID 14 (K): CB 32.002 32.002 31.878 0.123
RESID 14 (K): H 8.225 8.225 8.725 -0.500
RESID 15 (K): N 117.469 117.469 119.456 -1.987
RESID 15 (K): HA 4.067 4.067 3.961 0.106
RESID 15 (K): C 178.895 178.895 178.716 0.179
RESID 15 (K): CA 58.979 58.979 59.870 -0.891
RESID 15 (K): CB 32.140 32.140 32.399 -0.259
RESID 15 (K): H 7.782 7.782 7.780 0.002
RESID 16 (A): N 121.158 121.158 121.739 -0.581
RESID 16 (A): HA 4.109 4.109 4.133 -0.024
RESID 16 (A): C 179.645 179.645 180.064 -0.419
RESID 16 (A): CA 54.699 54.699 55.105 -0.406
RESID 16 (A): CB 18.931 18.931 18.332 0.599
RESID 16 (A): H 7.624 7.624 7.448 0.176
RESID 17 (L): N 119.559 119.559 118.547 1.012
RESID 17 (L): HA 3.569 3.569 4.081 -0.512
RESID 17 (L): C 178.076 178.076 179.232 -1.156
RESID 17 (L): CA 57.555 57.555 58.555 -1.000
RESID 17 (L): CB 38.604 38.604 41.662 -3.058
RESID 17 (L): H 8.106 8.106 8.480 -0.374
RESID 18 (D): N 119.158 119.158 119.689 -0.531
RESID 18 (D): HA 4.530 4.530 4.227 0.303
RESID 18 (D): C 178.373 178.373 179.145 -0.772
RESID 18 (D): CA 57.560 57.560 56.913 0.647
RESID 18 (D): CB 40.147 40.147 40.982 -0.835
RESID 18 (D): H 7.793 7.793 8.440 -0.647
RESID 19 (L): N 118.661 118.661 119.887 -1.226
RESID 19 (L): HA 4.282 4.282 4.185 0.097
RESID 19 (L): C 179.010 179.010 178.122 0.888
RESID 19 (L): CA 58.028 58.028 56.667 1.361
RESID 19 (L): CB 41.953 41.953 41.670 0.283
RESID 19 (L): H 7.760 7.760 7.838 -0.078
RESID 20 (A): HA 4.034 4.034 4.282 -0.248
RESID 20 (A): C 178.016 178.016 177.454 0.562
RESID 20 (A): CA 55.402 55.402 53.307 2.095
RESID 20 (A): CB 18.754 18.754 19.110 -0.356
RESID 20 (A): H 7.010 7.010 7.580 -0.570
RESID 21 (F): N 119.009 119.009 118.634 0.375
RESID 21 (F): HA 4.698 4.698 3.870 0.828
RESID 21 (F): C 175.561 175.561 176.071 -0.510
RESID 21 (F): CA 56.915 56.915 59.221 -2.306
RESID 21 (F): H 8.579 8.579 7.577 1.002
RESID 23 (F): N 115.672 115.672 116.205 -0.533
RESID 23 (F): HA 4.355 4.355 4.393 -0.038
RESID 24 (D): N 119.725 119.725 123.867 -4.142
RESID 24 (D): HA 4.945 4.945 4.798 0.147
RESID 24 (D): C 175.424 175.424 176.399 -0.975
RESID 24 (D): CA 55.794 55.794 53.337 2.457
RESID 24 (D): CB 29.988 29.988 40.230 -10.242
RESID 24 (D): H 8.286 8.286 8.798 -0.512
RESID 25 (R): N 124.145 124.145 116.921 7.224
RESID 25 (R): HA 4.261 4.261 3.532 0.729
RESID 25 (R): C 175.296 175.296 174.657 0.639
RESID 25 (R): CA 56.053 56.053 57.304 -1.251
RESID 25 (R): CB 32.743 32.743 28.180 4.563
RESID 25 (R): H 8.398 8.398 7.880 0.518
RESID 26 (R): N 122.273 122.273 117.556 4.717
RESID 26 (R): HA 4.404 4.404 4.298 0.106
RESID 26 (R): C 174.287 174.287 177.620 -3.333
RESID 26 (R): CA 53.127 53.127 54.794 -1.667
RESID 26 (R): CB 31.506 31.506 30.535 0.971
RESID 26 (R): H 8.110 8.110 8.029 0.081
RESID 27 (L): N 123.602 123.602 116.117 7.485
RESID 27 (L): HA 4.428 4.428 4.071 0.357
RESID 27 (L): C 176.021 176.021 175.953 0.068
RESID 27 (L): CA 54.345 54.345 56.532 -2.187
RESID 27 (L): CB 40.002 40.002 40.856 -0.854
RESID 27 (L): H 8.506 8.506 9.137 -0.631
RESID 28 (T): N 117.302 117.302 111.756 5.546
RESID 28 (T): HA 4.688 4.688 4.338 0.350
RESID 28 (T): C 173.074 173.074 173.802 -0.728
RESID 28 (T): CA 59.395 59.395 62.372 -2.977
RESID 28 (T): CB 68.448 68.448 68.485 -0.037
RESID 28 (T): H 7.542 7.542 7.629 -0.087
RESID 29 (P): HA 4.123 4.123 4.170 -0.047
RESID 29 (P): C 179.121 179.121 179.017 0.104
RESID 29 (P): CA 65.848 65.848 66.445 -0.597
RESID 29 (P): CB 31.539 31.539 31.785 -0.246
RESID 30 (E): N 116.125 116.125 115.972 0.153
RESID 30 (E): HA 4.140 4.140 4.217 -0.077
RESID 30 (E): CA 60.175 60.175 59.304 0.871
RESID 30 (E): CB 28.432 28.432 29.162 -0.730
RESID 30 (E): H 9.126 9.126 9.049 0.077
RESID 31 (W): N 124.774 124.774 120.217 4.557
RESID 31 (W): HA 4.654 4.654 4.671 -0.017
RESID 31 (W): C 176.957 176.957 178.416 -1.459
RESID 31 (W): CA 56.284 56.284 58.880 -2.596
RESID 31 (W): CB 30.397 30.397 30.182 0.215
RESID 31 (W): H 7.900 7.900 7.594 0.306
RESID 32 (R): N 118.306 118.306 121.980 -3.674
RESID 32 (R): HA 3.503 3.503 4.066 -0.563
RESID 32 (R): C 177.825 177.825 178.520 -0.695
RESID 32 (R): CA 59.947 59.947 60.536 -0.589
RESID 32 (R): CB 30.754 30.754 30.437 0.317
RESID 32 (R): H 8.629 8.629 9.036 -0.407
RESID 33 (R): N 118.366 118.366 118.530 -0.164
RESID 33 (R): HA 3.942 3.942 4.126 -0.184
RESID 33 (R): C 178.329 178.329 178.513 -0.184
RESID 33 (R): CA 59.220 59.220 59.064 0.156
RESID 33 (R): CB 29.737 29.737 29.274 0.463
RESID 33 (R): H 8.164 8.164 7.770 0.394
RESID 34 (Y): N 120.565 120.565 121.365 -0.800
RESID 34 (Y): HA 4.087 4.087 4.122 -0.035
RESID 34 (Y): C 177.395 177.395 177.221 0.174
RESID 34 (Y): CA 61.817 61.817 61.141 0.676
RESID 34 (Y): CB 38.026 38.026 38.395 -0.369
RESID 34 (Y): H 7.983 7.983 7.464 0.519
RESID 35 (L): N 118.260 118.260 117.974 0.286
RESID 35 (L): HA 3.430 3.430 3.973 -0.543
RESID 35 (L): C 178.458 178.458 179.184 -0.726
RESID 35 (L): CA 57.288 57.288 57.699 -0.411
RESID 35 (L): CB 42.089 42.089 42.107 -0.018
RESID 35 (L): H 8.376 8.376 8.390 -0.014
RESID 36 (S): N 113.787 113.787 113.203 0.584
RESID 36 (S): HA 4.069 4.069 4.143 -0.074
RESID 36 (S): C 178.481 178.481 176.778 1.703
RESID 36 (S): CA 60.901 60.901 61.319 -0.418
RESID 36 (S): CB 63.222 63.222 62.761 0.461
RESID 36 (S): H 7.860 7.860 8.334 -0.474
RESID 37 (Q): N 119.515 119.515 122.088 -2.573
RESID 37 (Q): HA 4.225 4.225 4.017 0.208
RESID 37 (Q): C 174.789 174.789 177.102 -2.313
RESID 37 (Q): CA 55.821 55.821 58.469 -2.648
RESID 37 (Q): CB 29.728 29.728 28.639 1.089
RESID 37 (Q): H 7.744 7.744 7.718 0.026
RESID 38 (R): N 126.791 126.791 116.321 10.470
RESID 38 (R): HA 4.101 4.101 4.453 -0.352
RESID 38 (R): C 180.785 180.785 176.716 4.069
RESID 38 (R): CA 57.062 57.062 55.891 1.171
RESID 38 (R): CB 29.668 29.668 30.946 -1.278
RESID 38 (R): H 7.795 7.795 7.629 0.166
RESID 39 (L): N 113.908 113.908 120.748 -6.840
RESID 39 (L): HA 4.331 4.331 4.448 -0.117
RESID 39 (L): C 177.373 177.373 176.212 1.161
RESID 39 (L): CA 54.274 54.274 54.282 -0.008
RESID 39 (L): CB 42.469 42.469 42.653 -0.184
RESID 39 (L): H 8.080 8.080 7.609 0.471
RESID 40 (G): N 109.188 109.188 106.207 2.981
RESID 40 (G): C 174.050 174.050 173.624 0.426
RESID 40 (G): CA 46.540 46.540 45.472 1.068
RESID 40 (G): H 7.597 7.597 7.645 -0.048
RESID 41 (L): N 118.237 118.237 116.861 1.376
RESID 41 (L): HA 4.678 4.678 4.639 0.039
RESID 41 (L): C 175.741 175.741 175.030 0.711
RESID 41 (L): CA 51.977 51.977 52.658 -0.681
RESID 41 (L): CB 46.181 46.181 44.349 1.832
RESID 41 (L): H 7.118 7.118 7.117 0.001
RESID 42 (N): N 119.260 119.260 116.885 2.375
RESID 42 (N): HA 4.712 4.712 4.803 -0.091
RESID 42 (N): C 176.294 176.294 176.331 -0.037
RESID 42 (N): CA 52.300 52.300 52.156 0.144
RESID 42 (N): CB 38.684 38.684 39.768 -1.084
RESID 42 (N): H 8.877 8.877 8.562 0.315
RESID 43 (E): N 120.734 120.734 120.994 -0.260
RESID 43 (E): HA 3.656 3.656 3.986 -0.330
RESID 43 (E): C 178.035 178.035 178.628 -0.593
RESID 43 (E): CA 61.358 61.358 60.220 1.138
RESID 43 (E): CB 29.466 29.466 29.691 -0.225
RESID 43 (E): H 8.953 8.953 8.843 0.110
RESID 44 (E): N 119.055 119.055 119.631 -0.576
RESID 44 (E): HA 4.111 4.111 4.032 0.079
RESID 44 (E): C 179.071 179.071 178.824 0.247
RESID 44 (E): CA 59.336 59.336 59.623 -0.287
RESID 44 (E): CB 28.181 28.181 29.246 -1.065
RESID 44 (E): H 8.577 8.577 8.819 -0.242
RESID 45 (Q): N 118.627 118.627 117.189 1.438
RESID 45 (Q): HA 4.109 4.109 4.448 -0.339
RESID 45 (Q): C 178.782 178.782 178.599 0.183
RESID 45 (Q): CA 58.887 58.887 58.548 0.339
RESID 45 (Q): CB 29.344 29.344 28.598 0.746
RESID 45 (Q): H 7.941 7.941 7.965 -0.024
RESID 46 (I): N 118.838 118.838 120.038 -1.200
RESID 46 (I): HA 3.640 3.640 3.983 -0.343
RESID 46 (I): C 177.392 177.392 178.516 -1.124
RESID 46 (I): CA 64.251 64.251 64.045 0.206
RESID 46 (I): CB 36.949 36.949 36.903 0.046
RESID 46 (I): H 7.473 7.473 7.392 0.081
RESID 47 (E): N 119.007 119.007 120.280 -1.273
RESID 47 (E): HA 3.855 3.855 4.040 -0.185
RESID 47 (E): C 178.674 178.674 179.330 -0.656
RESID 47 (E): CA 59.641 59.641 59.694 -0.053
RESID 47 (E): CB 28.924 28.924 29.349 -0.425
RESID 47 (E): H 8.169 8.169 8.178 -0.009
RESID 48 (R): N 118.349 118.349 120.966 -2.617
RESID 48 (R): HA 4.024 4.024 4.230 -0.206
RESID 48 (R): C 178.682 178.682 178.429 0.253
RESID 48 (R): CA 59.590 59.590 59.595 -0.005
RESID 48 (R): CB 29.969 29.969 30.079 -0.110
RESID 48 (R): H 8.299 8.299 8.396 -0.097
RESID 49 (W): N 120.853 120.853 120.341 0.512
RESID 49 (W): HA 3.976 3.976 4.239 -0.263
RESID 49 (W): C 178.736 178.736 178.509 0.227
RESID 49 (W): CA 61.963 61.963 59.111 2.852
RESID 49 (W): CB 29.001 29.001 29.146 -0.145
RESID 49 (W): H 8.265 8.265 7.837 0.428
RESID 50 (F): N 120.046 120.046 121.023 -0.977
RESID 50 (F): HA 4.016 4.016 4.216 -0.200
RESID 50 (F): C 177.941 177.941 177.216 0.725
RESID 50 (F): CA 62.076 62.076 62.665 -0.589
RESID 50 (F): CB 38.790 38.790 39.027 -0.237
RESID 50 (F): H 8.919 8.919 7.867 1.052
RESID 51 (R): N 117.863 117.863 119.329 -1.466
RESID 51 (R): HA 4.137 4.137 4.301 -0.165
RESID 51 (R): C 179.065 179.065 178.587 0.478
RESID 51 (R): CA 58.977 58.977 58.587 0.390
RESID 51 (R): CB 29.601 29.601 29.832 -0.231
RESID 51 (R): H 8.382 8.382 8.773 -0.391
RESID 52 (R): N 119.300 119.300 119.431 -0.131
RESID 52 (R): HA 3.949 3.949 4.104 -0.155
RESID 52 (R): C 178.452 178.452 178.763 -0.311
RESID 52 (R): CA 58.404 58.404 58.557 -0.153
RESID 52 (R): CB 29.139 29.139 29.481 -0.342
RESID 52 (R): H 7.753 7.753 8.596 -0.843
RESID 53 (K): N 121.061 121.061 118.266 2.795
RESID 53 (K): HA 3.462 3.462 3.523 -0.061
RESID 53 (K): C 178.518 178.518 178.640 -0.122
RESID 53 (K): CA 57.235 57.235 59.587 -2.352
RESID 53 (K): CB 30.299 30.299 31.887 -1.588
RESID 53 (K): H 7.725 7.725 8.028 -0.303
RESID 54 (E): N 117.038 117.038 118.564 -1.526
RESID 54 (E): HA 4.013 4.013 4.318 -0.305
RESID 54 (E): C 178.377 178.377 179.180 -0.803
RESID 54 (E): CA 58.478 58.478 58.772 -0.294
RESID 54 (E): CB 28.780 28.780 29.799 -1.019
RESID 54 (E): H 8.017 8.017 7.678 0.339
RESID 55 (Q): N 117.416 117.416 120.713 -3.297
RESID 55 (Q): HA 4.066 4.066 4.047 0.019
RESID 55 (Q): C 177.422 177.422 178.230 -0.808
RESID 55 (Q): CA 57.349 57.349 58.484 -1.135
RESID 55 (Q): CB 28.325 28.325 27.933 0.393
RESID 55 (Q): H 7.567 7.567 8.852 -1.285
RESID 56 (Q): N 118.686 118.686 118.852 -0.166
RESID 56 (Q): HA 3.988 3.988 4.131 -0.143
RESID 56 (Q): C 177.429 177.429 177.749 -0.320
RESID 56 (Q): CA 57.106 57.106 58.148 -1.042
RESID 56 (Q): CB 28.433 28.433 28.762 -0.329
RESID 56 (Q): H 7.767 7.767 7.754 0.013
RESID 57 (I): N 117.370 117.370 113.112 4.258
RESID 57 (I): HA 4.095 4.095 4.564 -0.469
RESID 57 (I): C 177.112 177.112 176.506 0.606
RESID 57 (I): CA 61.911 61.911 61.176 0.735
RESID 57 (I): CB 38.074 38.074 40.889 -2.815
RESID 57 (I): H 7.794 7.794 7.743 0.051
RESID 58 (G): N 110.313 110.313 107.455 2.858
RESID 58 (G): C 174.218 174.218 174.653 -0.435
RESID 58 (G): CA 45.456 45.456 44.879 0.577
RESID 58 (G): H 7.969 7.969 7.955 0.014
RESID 59 (W): N 120.682 120.682 119.855 0.827
RESID 59 (W): HA 4.697 4.697 4.206 0.491
RESID 59 (W): C 176.145 176.145 175.045 1.100
RESID 59 (W): CA 56.824 56.824 58.135 -1.311
RESID 59 (W): CB 29.329 29.329 28.354 0.975
RESID 59 (W): H 7.906 7.906 8.689 -0.783
RESID 60 (S): N 116.397 116.397 114.919 1.478
RESID 60 (S): HA 4.319 4.319 4.145 0.174
RESID 60 (S): C 173.518 173.518 172.981 0.537
RESID 60 (S): CA 57.965 57.965 57.487 0.478
RESID 60 (S): CB 63.521 63.521 64.473 -0.952
RESID 60 (S): H 7.942 7.942 7.948 -0.006
RESID 61 (H): N 119.966 119.966 116.670 3.296
RESID 61 (H): HA 4.847 4.847 4.380 0.467
RESID 61 (H): CA 53.092 53.092 55.370 -2.278
RESID 61 (H): CB 28.289 28.289 27.199 1.090
RESID 61 (H): H 8.113 8.113 7.665 0.448
RESID 62 (P): HA 4.329 4.329 4.835 -0.506
RESID 62 (P): C 176.637 176.637 176.168 0.469
RESID 62 (P): CA 62.974 62.974 63.337 -0.364
RESID 62 (P): CB 31.745 31.745 32.226 -0.481
RESID 63 (Q): N 120.593 120.593 118.328 2.265
RESID 63 (Q): HA 4.210 4.210 4.073 0.137
RESID 63 (Q): C 175.415 175.415 175.338 0.077
RESID 63 (Q): CA 55.754 55.754 54.897 0.857
RESID 63 (Q): CB 29.063 29.063 27.573 1.490
RESID 63 (Q): H 8.396 8.396 7.920 0.476
RESID 64 (F): N 120.113 120.113 116.301 3.812
RESID 64 (F): HA 4.655 4.655 4.115 0.540
RESID 64 (F): C 175.287 175.287 177.046 -1.759
RESID 64 (F): CA 57.044 57.044 59.849 -2.805
RESID 64 (F): CB 39.216 39.216 37.855 1.361
RESID 64 (F): H 8.060 8.060 7.320 0.740
RESID 65 (E): N 122.245 122.245 116.721 5.524
RESID 65 (E): HA 4.293 4.293 4.502 -0.209
RESID 65 (E): C 174.854 174.854 175.350 -0.496
RESID 65 (E): CA 55.907 55.907 55.737 0.170
RESID 65 (E): CB 29.748 29.748 29.879 -0.131
RESID 65 (E): H 8.184 8.184 8.276 -0.092
N HA C CA CB H
RESID 3 (K): 5.057 -0.128 -0.363 0.863 -0.016 0.642
RESID 4 (R): 1.334 0.370 -1.515 -1.932 0.627 -0.313
RESID 5 (P): ----- 0.207 0.018 -2.508 -0.037 -----
RESID 6 (R): 6.987 -0.100 1.697 -0.420 -1.007 0.146
RESID 7 (T): 5.537 -0.267 0.455 -0.608 -0.340 0.208
RESID 8 (E): 2.309 0.155 0.700 0.829 -0.533 -0.236
RESID 9 (F): 3.437 0.885 1.107 -2.366 3.914 -0.046
RESID 10 (S): 0.877 0.224 -0.837 -1.641 0.526 0.298
RESID 11 (E): 0.186 -0.029 0.106 -0.282 -0.808 -0.001
RESID 12 (E): -2.338 -0.016 0.628 -0.019 -0.597 0.745
RESID 13 (Q): 0.851 -0.323 -1.402 -0.214 -0.622 -0.648
RESID 14 (K): -2.808 -0.456 -0.666 -0.352 0.123 -0.500
RESID 15 (K): -1.987 0.106 0.179 -0.891 -0.259 0.002
RESID 16 (A): -0.581 -0.024 -0.419 -0.406 0.599 0.176
RESID 17 (L): 1.012 -0.512 -1.156 -1.000 -3.058 -0.374
RESID 18 (D): -0.531 0.303 -0.772 0.647 -0.835 -0.647
RESID 19 (L): -1.226 0.097 0.888 1.361 0.283 -0.078
RESID 20 (A): ----- -0.248 0.562 2.095 -0.356 -0.570
RESID 21 (F): 0.375 0.828 -0.510 -2.306 ----- 1.002
RESID 23 (F): -0.533 -0.038 ----- ----- ----- -----
RESID 24 (D): -4.142 0.147 -0.975 2.457 -10.242 -0.512
RESID 25 (R): 7.224 0.729 0.639 -1.251 4.563 0.518
RESID 26 (R): 4.717 0.106 -3.333 -1.667 0.971 0.081
RESID 27 (L): 7.485 0.357 0.068 -2.187 -0.854 -0.631
RESID 28 (T): 5.546 0.350 -0.728 -2.977 -0.037 -0.087
RESID 29 (P): ----- -0.047 0.104 -0.597 -0.246 -----
RESID 30 (E): 0.153 -0.077 ----- 0.871 -0.730 0.077
RESID 31 (W): 4.557 -0.017 -1.459 -2.596 0.215 0.306
RESID 32 (R): -3.674 -0.563 -0.695 -0.589 0.317 -0.407
RESID 33 (R): -0.164 -0.184 -0.184 0.156 0.463 0.394
RESID 34 (Y): -0.800 -0.035 0.174 0.676 -0.369 0.519
RESID 35 (L): 0.286 -0.543 -0.726 -0.411 -0.018 -0.014
RESID 36 (S): 0.584 -0.074 1.703 -0.418 0.461 -0.474
RESID 37 (Q): -2.573 0.208 -2.313 -2.648 1.089 0.026
RESID 38 (R): 10.470 -0.352 4.069 1.171 -1.278 0.166
RESID 39 (L): -6.840 -0.117 1.161 -0.008 -0.184 0.471
RESID 40 (G): 2.981 ----- 0.426 1.068 ----- -0.048
RESID 41 (L): 1.376 0.039 0.711 -0.681 1.832 0.001
RESID 42 (N): 2.375 -0.091 -0.037 0.144 -1.084 0.315
RESID 43 (E): -0.260 -0.330 -0.593 1.138 -0.225 0.110
RESID 44 (E): -0.576 0.079 0.247 -0.287 -1.065 -0.242
RESID 45 (Q): 1.438 -0.339 0.183 0.339 0.746 -0.024
RESID 46 (I): -1.200 -0.343 -1.124 0.206 0.046 0.081
RESID 47 (E): -1.273 -0.185 -0.656 -0.053 -0.425 -0.009
RESID 48 (R): -2.617 -0.206 0.253 -0.005 -0.110 -0.097
RESID 49 (W): 0.512 -0.263 0.227 2.852 -0.145 0.428
RESID 50 (F): -0.977 -0.200 0.725 -0.589 -0.237 1.052
RESID 51 (R): -1.466 -0.165 0.478 0.390 -0.231 -0.391
RESID 52 (R): -0.131 -0.155 -0.311 -0.153 -0.342 -0.843
RESID 53 (K): 2.795 -0.061 -0.122 -2.352 -1.588 -0.303
RESID 54 (E): -1.526 -0.305 -0.803 -0.294 -1.019 0.339
RESID 55 (Q): -3.297 0.019 -0.808 -1.135 0.393 -1.285
RESID 56 (Q): -0.166 -0.143 -0.320 -1.042 -0.329 0.013
RESID 57 (I): 4.258 -0.469 0.606 0.735 -2.815 0.051
RESID 58 (G): 2.858 ----- -0.435 0.577 ----- 0.014
RESID 59 (W): 0.827 0.491 1.100 -1.311 0.975 -0.783
RESID 60 (S): 1.478 0.174 0.537 0.478 -0.952 -0.006
RESID 61 (H): 3.296 0.467 ----- -2.278 1.090 0.448
RESID 62 (P): ----- -0.506 0.469 -0.364 -0.481 -----
RESID 63 (Q): 2.265 0.137 0.077 0.857 1.490 0.476
RESID 64 (F): 3.812 0.540 -1.759 -2.805 1.361 0.740
RESID 65 (E): 5.524 -0.209 -0.496 0.170 -0.131 -0.092
DATA CS_STAT_INFO N RMS: 3.443 ppm Count: 59 Average Difference: -1.166 +/- 3.267 ppm
DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 63 Average Difference: 0.011 +/- 0.319 ppm
DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 60 Average Difference: 0.074 +/- 1.072 ppm
DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 62 Average Difference: 0.395 +/- 1.304 ppm
DATA CS_STAT_INFO CB RMS: 1.780 ppm Count: 59 Average Difference: 0.199 +/- 1.784 ppm
DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 59 Average Difference: -0.013 +/- 0.457 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 2 (E): N 124.541 124.541 119.646 4.895
RESID 2 (E): HA 4.370 4.370 4.544 -0.174
RESID 2 (E): C 175.591 175.591 175.362 0.229
RESID 2 (E): CA 55.941 55.941 56.151 -0.210
RESID 2 (E): CB 30.008 30.008 31.088 -1.080
RESID 2 (E): H 8.763 8.763 8.526 0.237
RESID 3 (K): N 123.564 123.564 120.342 3.222
RESID 3 (K): HA 4.289 4.289 4.624 -0.335
RESID 3 (K): C 176.040 176.040 176.158 -0.118
RESID 3 (K): CA 55.997 55.997 54.197 1.800
RESID 3 (K): CB 32.657 32.657 34.142 -1.485
RESID 3 (K): H 8.455 8.455 7.954 0.501
RESID 4 (R): N 123.374 123.374 126.741 -3.367
RESID 4 (R): HA 4.623 4.623 4.194 0.429
RESID 4 (R): C 174.021 174.021 174.762 -0.741
RESID 4 (R): CA 53.459 53.459 56.134 -2.675
RESID 4 (R): CB 29.919 29.919 28.992 0.927
RESID 4 (R): H 8.294 8.294 8.859 -0.565
RESID 5 (P): HA 4.418 4.418 4.561 -0.143
RESID 5 (P): C 176.696 176.696 176.608 0.088
RESID 5 (P): CA 62.686 62.686 63.169 -0.483
RESID 5 (P): CB 31.882 31.882 32.829 -0.947
RESID 6 (R): N 121.552 121.552 120.484 1.068
RESID 6 (R): HA 4.341 4.341 4.531 -0.190
RESID 6 (R): C 176.424 176.424 175.020 1.404
RESID 6 (R): CA 56.006 56.006 55.348 0.658
RESID 6 (R): CB 30.430 30.430 29.878 0.552
RESID 6 (R): H 8.419 8.419 8.008 0.411
RESID 7 (T): N 115.248 115.248 112.947 2.301
RESID 7 (T): HA 4.324 4.324 4.268 0.057
RESID 7 (T): C 174.013 174.013 175.016 -1.003
RESID 7 (T): CA 61.136 61.136 63.300 -2.164
RESID 7 (T): CB 69.546 69.546 68.101 1.445
RESID 7 (T): H 8.074 8.074 8.276 -0.202
RESID 8 (E): N 124.006 124.006 119.475 4.531
RESID 8 (E): HA 4.125 4.125 4.121 0.004
RESID 8 (E): C 175.398 175.398 174.809 0.589
RESID 8 (E): CA 56.663 56.663 54.319 2.344
RESID 8 (E): CB 30.203 30.203 30.464 -0.261
RESID 8 (E): H 8.277 8.277 8.282 -0.005
RESID 9 (F): N 118.514 118.514 114.285 4.229
RESID 9 (F): HA 4.955 4.955 4.099 0.856
RESID 9 (F): C 175.936 175.936 173.773 2.163
RESID 9 (F): CA 55.393 55.393 57.669 -2.276
RESID 9 (F): CB 40.366 40.366 36.946 3.420
RESID 9 (F): H 7.995 7.995 7.863 0.132
RESID 10 (S): N 119.578 119.578 117.979 1.599
RESID 10 (S): HA 4.571 4.571 4.395 0.176
RESID 10 (S): C 174.977 174.977 175.522 -0.545
RESID 10 (S): CA 56.762 56.762 56.759 0.003
RESID 10 (S): CB 65.096 65.096 65.851 -0.755
RESID 10 (S): H 9.115 9.115 7.985 1.130
RESID 11 (E): N 121.401 121.401 122.207 -0.806
RESID 11 (E): HA 4.020 4.020 3.901 0.119
RESID 11 (E): C 178.918 178.918 178.074 0.844
RESID 11 (E): CA 59.612 59.612 59.977 -0.366
RESID 11 (E): CB 28.450 28.450 29.612 -1.162
RESID 11 (E): H 9.034 9.034 9.067 -0.033
RESID 12 (E): N 117.977 117.977 118.017 -0.040
RESID 12 (E): HA 3.993 3.993 4.090 -0.097
RESID 12 (E): C 179.489 179.489 178.948 0.541
RESID 12 (E): CA 59.448 59.448 59.632 -0.184
RESID 12 (E): CB 28.574 28.574 29.082 -0.508
RESID 12 (E): H 8.554 8.554 7.752 0.802
RESID 13 (Q): N 119.707 119.707 118.511 1.196
RESID 13 (Q): HA 3.805 3.805 4.183 -0.378
RESID 13 (Q): C 177.230 177.230 178.575 -1.345
RESID 13 (Q): CA 58.867 58.867 58.232 0.635
RESID 13 (Q): CB 27.840 27.840 28.038 -0.198
RESID 13 (Q): H 7.781 7.781 8.306 -0.525
RESID 14 (K): N 118.090 118.090 120.718 -2.628
RESID 14 (K): HA 3.295 3.295 3.830 -0.535
RESID 14 (K): C 178.112 178.112 178.999 -0.887
RESID 14 (K): CA 60.137 60.137 59.677 0.460
RESID 14 (K): CB 32.002 32.002 31.823 0.179
RESID 14 (K): H 8.225 8.225 8.557 -0.332
RESID 15 (K): N 117.469 117.469 118.881 -1.412
RESID 15 (K): HA 4.067 4.067 3.964 0.103
RESID 15 (K): C 178.895 178.895 178.798 0.097
RESID 15 (K): CA 58.979 58.979 60.256 -1.277
RESID 15 (K): CB 32.140 32.140 31.945 0.195
RESID 15 (K): H 7.782 7.782 7.742 0.040
RESID 16 (A): N 121.158 121.158 121.841 -0.683
RESID 16 (A): HA 4.109 4.109 4.217 -0.108
RESID 16 (A): C 179.645 179.645 179.939 -0.294
RESID 16 (A): CA 54.699 54.699 54.932 -0.233
RESID 16 (A): CB 18.931 18.931 18.206 0.725
RESID 16 (A): H 7.624 7.624 7.365 0.259
RESID 17 (L): N 119.559 119.559 118.672 0.887
RESID 17 (L): HA 3.569 3.569 4.058 -0.489
RESID 17 (L): C 178.076 178.076 179.124 -1.048
RESID 17 (L): CA 57.555 57.555 59.006 -1.451
RESID 17 (L): CB 38.604 38.604 41.731 -3.127
RESID 17 (L): H 8.106 8.106 8.127 -0.021
RESID 18 (D): N 119.158 119.158 120.145 -0.987
RESID 18 (D): HA 4.530 4.530 4.406 0.124
RESID 18 (D): C 178.373 178.373 178.903 -0.530
RESID 18 (D): CA 57.560 57.560 57.133 0.428
RESID 18 (D): CB 40.147 40.147 40.986 -0.840
RESID 18 (D): H 7.793 7.793 8.517 -0.724
RESID 19 (L): N 118.661 118.661 120.447 -1.786
RESID 19 (L): HA 4.282 4.282 4.196 0.086
RESID 19 (L): C 179.010 179.010 178.699 0.311
RESID 19 (L): CA 58.028 58.028 57.281 0.747
RESID 19 (L): CB 41.953 41.953 41.953 -0.000
RESID 19 (L): H 7.760 7.760 7.698 0.062
RESID 20 (A): HA 4.034 4.034 4.231 -0.197
RESID 20 (A): C 178.016 178.016 177.664 0.352
RESID 20 (A): CA 55.402 55.402 53.872 1.530
RESID 20 (A): CB 18.754 18.754 19.373 -0.620
RESID 20 (A): H 7.010 7.010 7.459 -0.449
RESID 21 (F): N 119.009 119.009 117.744 1.265
RESID 21 (F): HA 4.698 4.698 4.051 0.647
RESID 21 (F): C 175.561 175.561 175.091 0.470
RESID 21 (F): CA 56.915 56.915 60.647 -3.732
RESID 21 (F): H 8.579 8.579 7.627 0.952
RESID 23 (F): N 115.672 115.672 118.093 -2.421
RESID 23 (F): HA 4.355 4.355 3.955 0.400
RESID 24 (D): N 119.725 119.725 120.208 -0.483
RESID 24 (D): HA 4.945 4.945 4.639 0.306
RESID 24 (D): C 175.424 175.424 175.791 -0.367
RESID 24 (D): CA 55.794 55.794 54.895 0.899
RESID 24 (D): CB 29.988 29.988 41.886 -11.898
RESID 24 (D): H 8.286 8.286 8.448 -0.162
RESID 25 (R): N 124.145 124.145 117.355 6.790
RESID 25 (R): HA 4.261 4.261 3.972 0.289
RESID 25 (R): C 175.296 175.296 175.181 0.115
RESID 25 (R): CA 56.053 56.053 56.783 -0.730
RESID 25 (R): CB 32.743 32.743 27.214 5.529
RESID 25 (R): H 8.398 8.398 8.194 0.204
RESID 26 (R): N 122.273 122.273 121.680 0.593
RESID 26 (R): HA 4.404 4.404 4.278 0.126
RESID 26 (R): C 174.287 174.287 175.029 -0.742
RESID 26 (R): CA 53.127 53.127 55.944 -2.817
RESID 26 (R): CB 31.506 31.506 28.156 3.350
RESID 26 (R): H 8.110 8.110 8.730 -0.620
RESID 27 (L): N 123.602 123.602 121.572 2.030
RESID 27 (L): HA 4.428 4.428 4.281 0.147
RESID 27 (L): C 176.021 176.021 174.960 1.061
RESID 27 (L): CA 54.345 54.345 54.898 -0.552
RESID 27 (L): CB 40.002 40.002 42.723 -2.721
RESID 27 (L): H 8.506 8.506 8.406 0.100
RESID 28 (T): N 117.302 117.302 116.279 1.023
RESID 28 (T): HA 4.688 4.688 4.599 0.089
RESID 28 (T): C 173.074 173.074 172.895 0.179
RESID 28 (T): CA 59.395 59.395 59.862 -0.467
RESID 28 (T): CB 68.448 68.448 68.380 0.068
RESID 28 (T): H 7.542 7.542 7.396 0.146
RESID 29 (P): HA 4.123 4.123 4.122 0.001
RESID 29 (P): C 179.121 179.121 178.924 0.197
RESID 29 (P): CA 65.848 65.848 66.539 -0.691
RESID 29 (P): CB 31.539 31.539 32.003 -0.464
RESID 30 (E): N 116.125 116.125 115.239 0.886
RESID 30 (E): HA 4.140 4.140 4.263 -0.123
RESID 30 (E): CA 60.175 60.175 58.563 1.612
RESID 30 (E): CB 28.432 28.432 29.162 -0.730
RESID 30 (E): H 9.126 9.126 9.006 0.120
RESID 31 (W): N 124.774 124.774 119.902 4.872
RESID 31 (W): HA 4.654 4.654 4.688 -0.034
RESID 31 (W): C 176.957 176.957 178.511 -1.554
RESID 31 (W): CA 56.284 56.284 59.267 -2.983
RESID 31 (W): CB 30.397 30.397 29.519 0.878
RESID 31 (W): H 7.900 7.900 8.170 -0.270
RESID 32 (R): N 118.306 118.306 121.118 -2.812
RESID 32 (R): HA 3.503 3.503 3.971 -0.468
RESID 32 (R): C 177.825 177.825 178.422 -0.597
RESID 32 (R): CA 59.947 59.947 60.583 -0.636
RESID 32 (R): CB 30.754 30.754 29.974 0.780
RESID 32 (R): H 8.629 8.629 8.951 -0.322
RESID 33 (R): N 118.366 118.366 117.941 0.425
RESID 33 (R): HA 3.942 3.942 3.980 -0.038
RESID 33 (R): C 178.329 178.329 178.260 0.069
RESID 33 (R): CA 59.220 59.220 59.338 -0.118
RESID 33 (R): CB 29.737 29.737 29.486 0.251
RESID 33 (R): H 8.164 8.164 7.783 0.381
RESID 34 (Y): N 120.565 120.565 121.238 -0.673
RESID 34 (Y): HA 4.087 4.087 4.133 -0.046
RESID 34 (Y): C 177.395 177.395 177.365 0.030
RESID 34 (Y): CA 61.817 61.817 61.070 0.747
RESID 34 (Y): CB 38.026 38.026 38.273 -0.247
RESID 34 (Y): H 7.983 7.983 7.464 0.519
RESID 35 (L): N 118.260 118.260 118.995 -0.735
RESID 35 (L): HA 3.430 3.430 3.941 -0.511
RESID 35 (L): C 178.458 178.458 179.224 -0.766
RESID 35 (L): CA 57.288 57.288 57.934 -0.646
RESID 35 (L): CB 42.089 42.089 42.180 -0.091
RESID 35 (L): H 8.376 8.376 8.125 0.251
RESID 36 (S): N 113.787 113.787 113.934 -0.147
RESID 36 (S): HA 4.069 4.069 4.181 -0.112
RESID 36 (S): C 178.481 178.481 177.009 1.472
RESID 36 (S): CA 60.901 60.901 61.842 -0.941
RESID 36 (S): CB 63.222 63.222 62.839 0.383
RESID 36 (S): H 7.860 7.860 8.499 -0.639
RESID 37 (Q): N 119.515 119.515 120.772 -1.257
RESID 37 (Q): HA 4.225 4.225 4.034 0.191
RESID 37 (Q): C 174.789 174.789 177.109 -2.320
RESID 37 (Q): CA 55.821 55.821 58.533 -2.712
RESID 37 (Q): CB 29.728 29.728 28.752 0.976
RESID 37 (Q): H 7.744 7.744 8.045 -0.301
RESID 38 (R): N 126.791 126.791 114.371 12.420
RESID 38 (R): HA 4.101 4.101 4.414 -0.313
RESID 38 (R): C 180.785 180.785 177.796 2.989
RESID 38 (R): CA 57.062 57.062 56.140 0.922
RESID 38 (R): CB 29.668 29.668 30.557 -0.889
RESID 38 (R): H 7.795 7.795 7.714 0.081
RESID 39 (L): N 113.908 113.908 121.091 -7.183
RESID 39 (L): HA 4.331 4.331 4.186 0.145
RESID 39 (L): C 177.373 177.373 176.777 0.596
RESID 39 (L): CA 54.274 54.274 55.359 -1.085
RESID 39 (L): CB 42.469 42.469 42.464 0.005
RESID 39 (L): H 8.080 8.080 8.031 0.049
RESID 40 (G): N 109.188 109.188 105.585 3.603
RESID 40 (G): C 174.050 174.050 173.384 0.666
RESID 40 (G): CA 46.540 46.540 45.488 1.052
RESID 40 (G): H 7.597 7.597 7.687 -0.090
RESID 41 (L): N 118.237 118.237 113.164 5.073
RESID 41 (L): HA 4.678 4.678 4.808 -0.130
RESID 41 (L): C 175.741 175.741 175.499 0.242
RESID 41 (L): CA 51.977 51.977 52.658 -0.681
RESID 41 (L): CB 46.181 46.181 43.466 2.715
RESID 41 (L): H 7.118 7.118 7.244 -0.126
RESID 42 (N): N 119.260 119.260 119.541 -0.281
RESID 42 (N): HA 4.712 4.712 4.804 -0.092
RESID 42 (N): C 176.294 176.294 176.775 -0.481
RESID 42 (N): CA 52.300 52.300 52.290 0.010
RESID 42 (N): CB 38.684 38.684 38.877 -0.193
RESID 42 (N): H 8.877 8.877 8.682 0.195
RESID 43 (E): N 120.734 120.734 121.356 -0.622
RESID 43 (E): HA 3.656 3.656 3.898 -0.242
RESID 43 (E): C 178.035 178.035 178.245 -0.210
RESID 43 (E): CA 61.358 61.358 60.202 1.156
RESID 43 (E): CB 29.466 29.466 29.560 -0.094
RESID 43 (E): H 8.953 8.953 8.956 -0.003
RESID 44 (E): N 119.055 119.055 119.422 -0.367
RESID 44 (E): HA 4.111 4.111 4.054 0.057
RESID 44 (E): C 179.071 179.071 178.737 0.334
RESID 44 (E): CA 59.336 59.336 59.336 0.000
RESID 44 (E): CB 28.181 28.181 29.264 -1.083
RESID 44 (E): H 8.577 8.577 8.747 -0.170
RESID 45 (Q): N 118.627 118.627 117.815 0.812
RESID 45 (Q): HA 4.109 4.109 4.484 -0.375
RESID 45 (Q): C 178.782 178.782 178.757 0.025
RESID 45 (Q): CA 58.887 58.887 57.910 0.977
RESID 45 (Q): CB 29.344 29.344 28.638 0.706
RESID 45 (Q): H 7.941 7.941 8.173 -0.232
RESID 46 (I): N 118.838 118.838 121.187 -2.349
RESID 46 (I): HA 3.640 3.640 3.750 -0.110
RESID 46 (I): C 177.392 177.392 178.068 -0.676
RESID 46 (I): CA 64.251 64.251 64.321 -0.070
RESID 46 (I): CB 36.949 36.949 36.733 0.216
RESID 46 (I): H 7.473 7.473 7.570 -0.097
RESID 47 (E): N 119.007 119.007 120.061 -1.054
RESID 47 (E): HA 3.855 3.855 3.901 -0.046
RESID 47 (E): C 178.674 178.674 179.393 -0.719
RESID 47 (E): CA 59.641 59.641 59.825 -0.184
RESID 47 (E): CB 28.924 28.924 29.143 -0.219
RESID 47 (E): H 8.169 8.169 8.064 0.105
RESID 48 (R): N 118.349 118.349 120.379 -2.030
RESID 48 (R): HA 4.024 4.024 4.182 -0.158
RESID 48 (R): C 178.682 178.682 178.536 0.146
RESID 48 (R): CA 59.590 59.590 59.437 0.153
RESID 48 (R): CB 29.969 29.969 30.098 -0.129
RESID 48 (R): H 8.299 8.299 8.001 0.298
RESID 49 (W): N 120.853 120.853 120.527 0.326
RESID 49 (W): HA 3.976 3.976 4.316 -0.340
RESID 49 (W): C 178.736 178.736 178.472 0.264
RESID 49 (W): CA 61.963 61.963 59.054 2.909
RESID 49 (W): CB 29.001 29.001 29.449 -0.448
RESID 49 (W): H 8.265 8.265 7.680 0.585
RESID 50 (F): N 120.046 120.046 120.924 -0.878
RESID 50 (F): HA 4.016 4.016 4.000 0.016
RESID 50 (F): C 177.941 177.941 177.254 0.687
RESID 50 (F): CA 62.076 62.076 62.846 -0.770
RESID 50 (F): CB 38.790 38.790 38.957 -0.167
RESID 50 (F): H 8.919 8.919 8.912 0.007
RESID 51 (R): N 117.863 117.863 119.042 -1.179
RESID 51 (R): HA 4.137 4.137 4.403 -0.266
RESID 51 (R): C 179.065 179.065 178.404 0.661
RESID 51 (R): CA 58.977 58.977 58.850 0.127
RESID 51 (R): CB 29.601 29.601 29.977 -0.376
RESID 51 (R): H 8.382 8.382 8.663 -0.281
RESID 52 (R): N 119.300 119.300 120.467 -1.167
RESID 52 (R): HA 3.949 3.949 3.967 -0.018
RESID 52 (R): C 178.452 178.452 178.005 0.447
RESID 52 (R): CA 58.404 58.404 58.682 -0.278
RESID 52 (R): CB 29.139 29.139 29.259 -0.121
RESID 52 (R): H 7.753 7.753 8.078 -0.325
RESID 53 (K): N 121.061 121.061 118.428 2.633
RESID 53 (K): HA 3.462 3.462 3.270 0.192
RESID 53 (K): C 178.518 178.518 178.028 0.490
RESID 53 (K): CA 57.235 57.235 59.735 -2.500
RESID 53 (K): CB 30.299 30.299 31.907 -1.608
RESID 53 (K): H 7.725 7.725 7.928 -0.203
RESID 54 (E): N 117.038 117.038 116.198 0.840
RESID 54 (E): HA 4.013 4.013 3.979 0.034
RESID 54 (E): C 178.377 178.377 179.098 -0.721
RESID 54 (E): CA 58.478 58.478 58.172 0.305
RESID 54 (E): CB 28.780 28.780 29.394 -0.614
RESID 54 (E): H 8.017 8.017 7.475 0.542
RESID 55 (Q): N 117.416 117.416 119.575 -2.159
RESID 55 (Q): HA 4.066 4.066 3.182 0.884
RESID 55 (Q): C 177.422 177.422 178.107 -0.685
RESID 55 (Q): CA 57.349 57.349 58.098 -0.749
RESID 55 (Q): CB 28.325 28.325 27.881 0.444
RESID 55 (Q): H 7.567 7.567 8.424 -0.857
RESID 56 (Q): N 118.686 118.686 118.211 0.475
RESID 56 (Q): HA 3.988 3.988 3.981 0.007
RESID 56 (Q): C 177.429 177.429 177.504 -0.075
RESID 56 (Q): CA 57.106 57.106 58.222 -1.116
RESID 56 (Q): CB 28.433 28.433 28.645 -0.212
RESID 56 (Q): H 7.767 7.767 7.920 -0.153
RESID 57 (I): N 117.370 117.370 114.174 3.196
RESID 57 (I): HA 4.095 4.095 4.455 -0.360
RESID 57 (I): C 177.112 177.112 176.211 0.901
RESID 57 (I): CA 61.911 61.911 60.980 0.930
RESID 57 (I): CB 38.074 38.074 41.020 -2.946
RESID 57 (I): H 7.794 7.794 7.565 0.229
RESID 58 (G): N 110.313 110.313 105.674 4.639
RESID 58 (G): C 174.218 174.218 174.594 -0.376
RESID 58 (G): CA 45.456 45.456 44.713 0.743
RESID 58 (G): H 7.969 7.969 8.054 -0.085
RESID 59 (W): N 120.682 120.682 116.132 4.550
RESID 59 (W): HA 4.697 4.697 4.104 0.593
RESID 59 (W): C 176.145 176.145 175.955 0.190
RESID 59 (W): CA 56.824 56.824 59.263 -2.439
RESID 59 (W): CB 29.329 29.329 27.358 1.971
RESID 59 (W): H 7.906 7.906 8.483 -0.577
RESID 60 (S): N 116.397 116.397 113.668 2.729
RESID 60 (S): HA 4.319 4.319 4.474 -0.155
RESID 60 (S): C 173.518 173.518 174.297 -0.779
RESID 60 (S): CA 57.965 57.965 60.198 -2.233
RESID 60 (S): CB 63.521 63.521 64.220 -0.699
RESID 60 (S): H 7.942 7.942 8.328 -0.386
RESID 61 (H): N 119.966 119.966 120.641 -0.675
RESID 61 (H): HA 4.847 4.847 5.138 -0.291
RESID 61 (H): CA 53.092 53.092 54.425 -1.333
RESID 61 (H): CB 28.289 28.289 31.339 -3.050
RESID 61 (H): H 8.113 8.113 7.974 0.139
RESID 62 (P): HA 4.329 4.329 4.177 0.152
RESID 62 (P): C 176.637 176.637 175.607 1.030
RESID 62 (P): CA 62.974 62.974 62.549 0.425
RESID 62 (P): CB 31.745 31.745 28.956 2.789
RESID 63 (Q): N 120.593 120.593 117.079 3.514
RESID 63 (Q): HA 4.210 4.210 3.775 0.435
RESID 63 (Q): C 175.415 175.415 176.299 -0.884
RESID 63 (Q): CA 55.754 55.754 56.436 -0.682
RESID 63 (Q): CB 29.063 29.063 27.304 1.759
RESID 63 (Q): H 8.396 8.396 8.291 0.105
RESID 64 (F): N 120.113 120.113 119.558 0.555
RESID 64 (F): HA 4.655 4.655 4.461 0.194
RESID 64 (F): C 175.287 175.287 177.388 -2.101
RESID 64 (F): CA 57.044 57.044 60.809 -3.765
RESID 64 (F): CB 39.216 39.216 39.049 0.167
RESID 64 (F): H 8.060 8.060 8.452 -0.392
RESID 65 (E): N 122.245 122.245 116.616 5.629
RESID 65 (E): HA 4.293 4.293 4.361 -0.068
RESID 65 (E): C 174.854 174.854 176.415 -1.561
RESID 65 (E): CA 55.907 55.907 57.279 -1.372
RESID 65 (E): CB 29.748 29.748 29.641 0.107
RESID 65 (E): H 8.184 8.184 8.813 -0.629
N HA C CA CB H
RESID 3 (K): 3.222 -0.335 -0.118 1.800 -1.485 0.501
RESID 4 (R): -3.367 0.429 -0.741 -2.675 0.927 -0.565
RESID 5 (P): ----- -0.143 0.088 -0.483 -0.947 -----
RESID 6 (R): 1.068 -0.190 1.404 0.658 0.552 0.411
RESID 7 (T): 2.301 0.057 -1.003 -2.164 1.445 -0.202
RESID 8 (E): 4.531 0.004 0.589 2.344 -0.261 -0.005
RESID 9 (F): 4.229 0.856 2.163 -2.276 3.420 0.132
RESID 10 (S): 1.599 0.176 -0.545 0.003 -0.755 1.130
RESID 11 (E): -0.806 0.119 0.844 -0.366 -1.162 -0.033
RESID 12 (E): -0.040 -0.097 0.541 -0.184 -0.508 0.802
RESID 13 (Q): 1.196 -0.378 -1.345 0.635 -0.198 -0.525
RESID 14 (K): -2.628 -0.535 -0.887 0.460 0.179 -0.332
RESID 15 (K): -1.412 0.103 0.097 -1.277 0.195 0.040
RESID 16 (A): -0.683 -0.108 -0.294 -0.233 0.725 0.259
RESID 17 (L): 0.887 -0.489 -1.048 -1.451 -3.127 -0.021
RESID 18 (D): -0.987 0.124 -0.530 0.428 -0.840 -0.724
RESID 19 (L): -1.786 0.086 0.311 0.747 -0.000 0.062
RESID 20 (A): ----- -0.197 0.352 1.530 -0.620 -0.449
RESID 21 (F): 1.265 0.647 0.470 -3.732 ----- 0.952
RESID 23 (F): -2.421 0.400 ----- ----- ----- -----
RESID 24 (D): -0.483 0.306 -0.367 0.899 -11.898 -0.162
RESID 25 (R): 6.790 0.289 0.115 -0.730 5.529 0.204
RESID 26 (R): 0.593 0.126 -0.742 -2.817 3.350 -0.620
RESID 27 (L): 2.030 0.147 1.061 -0.552 -2.721 0.100
RESID 28 (T): 1.023 0.089 0.179 -0.467 0.068 0.146
RESID 29 (P): ----- 0.001 0.197 -0.691 -0.464 -----
RESID 30 (E): 0.886 -0.123 ----- 1.612 -0.730 0.120
RESID 31 (W): 4.872 -0.034 -1.554 -2.983 0.878 -0.270
RESID 32 (R): -2.812 -0.468 -0.597 -0.636 0.780 -0.322
RESID 33 (R): 0.425 -0.038 0.069 -0.118 0.251 0.381
RESID 34 (Y): -0.673 -0.046 0.030 0.747 -0.247 0.519
RESID 35 (L): -0.735 -0.511 -0.766 -0.646 -0.091 0.251
RESID 36 (S): -0.147 -0.112 1.472 -0.941 0.383 -0.639
RESID 37 (Q): -1.257 0.191 -2.320 -2.712 0.976 -0.301
RESID 38 (R): 12.420 -0.313 2.989 0.922 -0.889 0.081
RESID 39 (L): -7.183 0.145 0.596 -1.085 0.005 0.049
RESID 40 (G): 3.603 ----- 0.666 1.052 ----- -0.090
RESID 41 (L): 5.073 -0.130 0.242 -0.681 2.715 -0.126
RESID 42 (N): -0.281 -0.092 -0.481 0.010 -0.193 0.195
RESID 43 (E): -0.622 -0.242 -0.210 1.156 -0.094 -0.003
RESID 44 (E): -0.367 0.057 0.334 0.000 -1.083 -0.170
RESID 45 (Q): 0.812 -0.375 0.025 0.977 0.706 -0.232
RESID 46 (I): -2.349 -0.110 -0.676 -0.070 0.216 -0.097
RESID 47 (E): -1.054 -0.046 -0.719 -0.184 -0.219 0.105
RESID 48 (R): -2.030 -0.158 0.146 0.153 -0.129 0.298
RESID 49 (W): 0.326 -0.340 0.264 2.909 -0.448 0.585
RESID 50 (F): -0.878 0.016 0.687 -0.770 -0.167 0.007
RESID 51 (R): -1.179 -0.266 0.661 0.127 -0.376 -0.281
RESID 52 (R): -1.167 -0.018 0.447 -0.278 -0.121 -0.325
RESID 53 (K): 2.633 0.192 0.490 -2.500 -1.608 -0.203
RESID 54 (E): 0.840 0.034 -0.721 0.305 -0.614 0.542
RESID 55 (Q): -2.159 0.884 -0.685 -0.749 0.444 -0.857
RESID 56 (Q): 0.475 0.007 -0.075 -1.116 -0.212 -0.153
RESID 57 (I): 3.196 -0.360 0.901 0.930 -2.946 0.229
RESID 58 (G): 4.639 ----- -0.376 0.743 ----- -0.085
RESID 59 (W): 4.550 0.593 0.190 -2.439 1.971 -0.577
RESID 60 (S): 2.729 -0.155 -0.779 -2.233 -0.699 -0.386
RESID 61 (H): -0.675 -0.291 ----- -1.333 -3.050 0.139
RESID 62 (P): ----- 0.152 1.030 0.425 2.789 -----
RESID 63 (Q): 3.514 0.435 -0.884 -0.682 1.759 0.105
RESID 64 (F): 0.555 0.194 -2.101 -3.765 0.167 -0.392
RESID 65 (E): 5.629 -0.068 -1.561 -1.372 0.107 -0.629
DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 59 Average Difference: -0.892 +/- 3.036 ppm
DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 63 Average Difference: -0.011 +/- 0.309 ppm
DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 60 Average Difference: 0.037 +/- 0.930 ppm
DATA CS_STAT_INFO CA RMS: 1.468 ppm Count: 62 Average Difference: 0.420 +/- 1.418 ppm
DATA CS_STAT_INFO CB RMS: 2.155 ppm Count: 59 Average Difference: 0.160 +/- 2.167 ppm
DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 59 Average Difference: 0.020 +/- 0.405 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 2 (E): N 124.541 124.541 123.343 1.198
RESID 2 (E): HA 4.370 4.370 4.505 -0.135
RESID 2 (E): C 175.591 175.591 175.776 -0.185
RESID 2 (E): CA 55.941 55.941 56.668 -0.727
RESID 2 (E): CB 30.008 30.008 30.503 -0.495
RESID 2 (E): H 8.763 8.763 8.656 0.107
RESID 3 (K): N 123.564 123.564 120.192 3.372
RESID 3 (K): HA 4.289 4.289 4.732 -0.443
RESID 3 (K): C 176.040 176.040 176.758 -0.718
RESID 3 (K): CA 55.997 55.997 56.147 -0.150
RESID 3 (K): CB 32.657 32.657 32.846 -0.189
RESID 3 (K): H 8.455 8.455 8.040 0.415
RESID 4 (R): N 123.374 123.374 124.866 -1.492
RESID 4 (R): HA 4.623 4.623 4.419 0.204
RESID 4 (R): C 174.021 174.021 175.720 -1.699
RESID 4 (R): CA 53.459 53.459 54.717 -1.258
RESID 4 (R): CB 29.919 29.919 30.358 -0.439
RESID 4 (R): H 8.294 8.294 8.373 -0.079
RESID 5 (P): HA 4.418 4.418 4.487 -0.069
RESID 5 (P): C 176.696 176.696 177.330 -0.634
RESID 5 (P): CA 62.686 62.686 64.001 -1.315
RESID 5 (P): CB 31.882 31.882 31.961 -0.079
RESID 6 (R): N 121.552 121.552 117.896 3.656
RESID 6 (R): HA 4.341 4.341 4.317 0.024
RESID 6 (R): C 176.424 176.424 176.341 0.083
RESID 6 (R): CA 56.006 56.006 56.703 -0.697
RESID 6 (R): CB 30.430 30.430 29.743 0.687
RESID 6 (R): H 8.419 8.419 8.322 0.097
RESID 7 (T): N 115.248 115.248 111.651 3.597
RESID 7 (T): HA 4.324 4.324 4.154 0.170
RESID 7 (T): C 174.013 174.013 173.890 0.123
RESID 7 (T): CA 61.136 61.136 63.482 -2.346
RESID 7 (T): CB 69.546 69.546 66.965 2.581
RESID 7 (T): H 8.074 8.074 7.842 0.232
RESID 8 (E): N 124.006 124.006 118.905 5.101
RESID 8 (E): HA 4.125 4.125 4.190 -0.065
RESID 8 (E): C 175.398 175.398 174.726 0.672
RESID 8 (E): CA 56.663 56.663 54.778 1.885
RESID 8 (E): CB 30.203 30.203 30.429 -0.226
RESID 8 (E): H 8.277 8.277 8.254 0.023
RESID 9 (F): N 118.514 118.514 115.956 2.558
RESID 9 (F): HA 4.955 4.955 4.230 0.725
RESID 9 (F): C 175.936 175.936 174.759 1.177
RESID 9 (F): CA 55.393 55.393 57.274 -1.881
RESID 9 (F): CB 40.366 40.366 37.301 3.065
RESID 9 (F): H 7.995 7.995 8.190 -0.195
RESID 10 (S): N 119.578 119.578 118.366 1.212
RESID 10 (S): HA 4.571 4.571 4.586 -0.015
RESID 10 (S): C 174.977 174.977 175.578 -0.601
RESID 10 (S): CA 56.762 56.762 56.517 0.246
RESID 10 (S): CB 65.096 65.096 65.084 0.012
RESID 10 (S): H 9.115 9.115 8.367 0.748
RESID 11 (E): N 121.401 121.401 122.053 -0.652
RESID 11 (E): HA 4.020 4.020 4.128 -0.108
RESID 11 (E): C 178.918 178.918 178.527 0.391
RESID 11 (E): CA 59.612 59.612 60.356 -0.744
RESID 11 (E): CB 28.450 28.450 29.545 -1.095
RESID 11 (E): H 9.034 9.034 9.217 -0.183
RESID 12 (E): N 117.977 117.977 118.897 -0.920
RESID 12 (E): HA 3.993 3.993 4.120 -0.127
RESID 12 (E): C 179.489 179.489 179.053 0.436
RESID 12 (E): CA 59.448 59.448 59.494 -0.046
RESID 12 (E): CB 28.574 28.574 28.908 -0.334
RESID 12 (E): H 8.554 8.554 8.187 0.367
RESID 13 (Q): N 119.707 119.707 118.704 1.003
RESID 13 (Q): HA 3.805 3.805 4.092 -0.287
RESID 13 (Q): C 177.230 177.230 178.661 -1.431
RESID 13 (Q): CA 58.867 58.867 58.463 0.404
RESID 13 (Q): CB 27.840 27.840 27.974 -0.134
RESID 13 (Q): H 7.781 7.781 8.492 -0.711
RESID 14 (K): N 118.090 118.090 120.658 -2.568
RESID 14 (K): HA 3.295 3.295 3.752 -0.457
RESID 14 (K): C 178.112 178.112 178.943 -0.831
RESID 14 (K): CA 60.137 60.137 59.783 0.353
RESID 14 (K): CB 32.002 32.002 32.477 -0.475
RESID 14 (K): H 8.225 8.225 8.757 -0.532
RESID 15 (K): N 117.469 117.469 119.225 -1.756
RESID 15 (K): HA 4.067 4.067 3.547 0.520
RESID 15 (K): C 178.895 178.895 178.497 0.398
RESID 15 (K): CA 58.979 58.979 59.625 -0.646
RESID 15 (K): CB 32.140 32.140 31.694 0.446
RESID 15 (K): H 7.782 7.782 7.766 0.016
RESID 16 (A): N 121.158 121.158 121.831 -0.673
RESID 16 (A): HA 4.109 4.109 4.001 0.108
RESID 16 (A): C 179.645 179.645 179.667 -0.022
RESID 16 (A): CA 54.699 54.699 54.779 -0.080
RESID 16 (A): CB 18.931 18.931 18.011 0.920
RESID 16 (A): H 7.624 7.624 7.275 0.349
RESID 17 (L): N 119.559 119.559 117.979 1.580
RESID 17 (L): HA 3.569 3.569 3.655 -0.086
RESID 17 (L): C 178.076 178.076 178.826 -0.750
RESID 17 (L): CA 57.555 57.555 57.930 -0.375
RESID 17 (L): CB 38.604 38.604 40.723 -2.119
RESID 17 (L): H 8.106 8.106 7.668 0.438
RESID 18 (D): N 119.158 119.158 119.390 -0.232
RESID 18 (D): HA 4.530 4.530 3.647 0.883
RESID 18 (D): C 178.373 178.373 178.440 -0.067
RESID 18 (D): CA 57.560 57.560 56.526 1.034
RESID 18 (D): CB 40.147 40.147 40.149 -0.002
RESID 18 (D): H 7.793 7.793 7.590 0.203
RESID 19 (L): N 118.661 118.661 120.251 -1.590
RESID 19 (L): HA 4.282 4.282 3.922 0.360
RESID 19 (L): C 179.010 179.010 178.643 0.367
RESID 19 (L): CA 58.028 58.028 57.593 0.435
RESID 19 (L): CB 41.953 41.953 41.589 0.364
RESID 19 (L): H 7.760 7.760 8.044 -0.284
RESID 20 (A): HA 4.034 4.034 4.202 -0.168
RESID 20 (A): C 178.016 178.016 178.580 -0.564
RESID 20 (A): CA 55.402 55.402 53.150 2.252
RESID 20 (A): CB 18.754 18.754 18.946 -0.192
RESID 20 (A): H 7.010 7.010 7.301 -0.291
RESID 21 (F): N 119.009 119.009 117.630 1.379
RESID 21 (F): HA 4.698 4.698 4.348 0.350
RESID 21 (F): C 175.561 175.561 173.904 1.657
RESID 21 (F): CA 56.915 56.915 59.096 -2.181
RESID 21 (F): H 8.579 8.579 7.797 0.782
RESID 23 (F): N 115.672 115.672 129.456 -13.784
RESID 23 (F): HA 4.355 4.355 4.689 -0.334
RESID 24 (D): N 119.725 119.725 121.199 -1.474
RESID 24 (D): HA 4.945 4.945 3.975 0.970
RESID 24 (D): C 175.424 175.424 176.238 -0.814
RESID 24 (D): CA 55.794 55.794 54.804 0.990
RESID 24 (D): CB 29.988 29.988 41.154 -11.166
RESID 24 (D): H 8.286 8.286 8.299 -0.013
RESID 25 (R): N 124.145 124.145 119.273 4.872
RESID 25 (R): HA 4.261 4.261 4.276 -0.015
RESID 25 (R): C 175.296 175.296 176.957 -1.661
RESID 25 (R): CA 56.053 56.053 56.999 -0.946
RESID 25 (R): CB 32.743 32.743 31.072 1.671
RESID 25 (R): H 8.398 8.398 7.945 0.453
RESID 26 (R): N 122.273 122.273 114.548 7.725
RESID 26 (R): HA 4.404 4.404 4.613 -0.209
RESID 26 (R): C 174.287 174.287 174.546 -0.259
RESID 26 (R): CA 53.127 53.127 54.816 -1.689
RESID 26 (R): CB 31.506 31.506 32.718 -1.212
RESID 26 (R): H 8.110 8.110 7.938 0.172
RESID 27 (L): N 123.602 123.602 117.372 6.230
RESID 27 (L): HA 4.428 4.428 3.980 0.448
RESID 27 (L): C 176.021 176.021 175.375 0.646
RESID 27 (L): CA 54.345 54.345 56.108 -1.763
RESID 27 (L): CB 40.002 40.002 40.914 -0.912
RESID 27 (L): H 8.506 8.506 8.895 -0.389
RESID 28 (T): N 117.302 117.302 110.608 6.694
RESID 28 (T): HA 4.688 4.688 4.290 0.398
RESID 28 (T): C 173.074 173.074 173.504 -0.430
RESID 28 (T): CA 59.395 59.395 58.690 0.705
RESID 28 (T): CB 68.448 68.448 68.831 -0.383
RESID 28 (T): H 7.542 7.542 7.515 0.027
RESID 29 (P): HA 4.123 4.123 4.092 0.031
RESID 29 (P): C 179.121 179.121 179.004 0.117
RESID 29 (P): CA 65.848 65.848 66.606 -0.758
RESID 29 (P): CB 31.539 31.539 31.879 -0.340
RESID 30 (E): N 116.125 116.125 117.832 -1.707
RESID 30 (E): HA 4.140 4.140 4.203 -0.063
RESID 30 (E): CA 60.175 60.175 59.437 0.738
RESID 30 (E): CB 28.432 28.432 29.309 -0.877
RESID 30 (E): H 9.126 9.126 8.818 0.308
RESID 31 (W): N 124.774 124.774 119.361 5.413
RESID 31 (W): HA 4.654 4.654 4.324 0.330
RESID 31 (W): C 176.957 176.957 178.757 -1.800
RESID 31 (W): CA 56.284 56.284 60.338 -4.054
RESID 31 (W): CB 30.397 30.397 29.276 1.121
RESID 31 (W): H 7.900 7.900 8.464 -0.564
RESID 32 (R): N 118.306 118.306 118.194 0.112
RESID 32 (R): HA 3.503 3.503 3.960 -0.457
RESID 32 (R): C 177.825 177.825 178.440 -0.615
RESID 32 (R): CA 59.947 59.947 60.492 -0.546
RESID 32 (R): CB 30.754 30.754 29.789 0.965
RESID 32 (R): H 8.629 8.629 9.019 -0.390
RESID 33 (R): N 118.366 118.366 119.407 -1.041
RESID 33 (R): HA 3.942 3.942 4.072 -0.130
RESID 33 (R): C 178.329 178.329 178.186 0.143
RESID 33 (R): CA 59.220 59.220 59.148 0.072
RESID 33 (R): CB 29.737 29.737 30.225 -0.488
RESID 33 (R): H 8.164 8.164 7.653 0.511
RESID 34 (Y): N 120.565 120.565 120.843 -0.278
RESID 34 (Y): HA 4.087 4.087 4.071 0.016
RESID 34 (Y): C 177.395 177.395 177.590 -0.195
RESID 34 (Y): CA 61.817 61.817 61.371 0.446
RESID 34 (Y): CB 38.026 38.026 38.355 -0.329
RESID 34 (Y): H 7.983 7.983 7.879 0.104
RESID 35 (L): N 118.260 118.260 116.965 1.295
RESID 35 (L): HA 3.430 3.430 3.903 -0.473
RESID 35 (L): C 178.458 178.458 179.377 -0.919
RESID 35 (L): CA 57.288 57.288 57.798 -0.510
RESID 35 (L): CB 42.089 42.089 41.608 0.481
RESID 35 (L): H 8.376 8.376 8.709 -0.333
RESID 36 (S): N 113.787 113.787 114.858 -1.071
RESID 36 (S): HA 4.069 4.069 4.130 -0.061
RESID 36 (S): C 178.481 178.481 176.557 1.924
RESID 36 (S): CA 60.901 60.901 61.604 -0.703
RESID 36 (S): CB 63.222 63.222 62.935 0.287
RESID 36 (S): H 7.860 7.860 7.884 -0.024
RESID 37 (Q): N 119.515 119.515 120.394 -0.879
RESID 37 (Q): HA 4.225 4.225 4.034 0.191
RESID 37 (Q): C 174.789 174.789 177.110 -2.321
RESID 37 (Q): CA 55.821 55.821 58.035 -2.214
RESID 37 (Q): CB 29.728 29.728 28.461 1.267
RESID 37 (Q): H 7.744 7.744 7.852 -0.108
RESID 38 (R): N 126.791 126.791 116.046 10.745
RESID 38 (R): HA 4.101 4.101 4.451 -0.350
RESID 38 (R): C 180.785 180.785 176.203 4.582
RESID 38 (R): CA 57.062 57.062 55.752 1.310
RESID 38 (R): CB 29.668 29.668 31.186 -1.518
RESID 38 (R): H 7.795 7.795 7.682 0.113
RESID 39 (L): N 113.908 113.908 119.509 -5.601
RESID 39 (L): HA 4.331 4.331 4.388 -0.057
RESID 39 (L): C 177.373 177.373 176.745 0.628
RESID 39 (L): CA 54.274 54.274 54.665 -0.391
RESID 39 (L): CB 42.469 42.469 42.868 -0.399
RESID 39 (L): H 8.080 8.080 7.693 0.387
RESID 40 (G): N 109.188 109.188 106.031 3.157
RESID 40 (G): C 174.050 174.050 173.374 0.676
RESID 40 (G): CA 46.540 46.540 45.523 1.017
RESID 40 (G): H 7.597 7.597 7.694 -0.097
RESID 41 (L): N 118.237 118.237 113.060 5.177
RESID 41 (L): HA 4.678 4.678 4.847 -0.169
RESID 41 (L): C 175.741 175.741 174.479 1.262
RESID 41 (L): CA 51.977 51.977 52.516 -0.539
RESID 41 (L): CB 46.181 46.181 43.345 2.836
RESID 41 (L): H 7.118 7.118 7.202 -0.084
RESID 42 (N): N 119.260 119.260 116.448 2.812
RESID 42 (N): HA 4.712 4.712 4.852 -0.140
RESID 42 (N): C 176.294 176.294 176.503 -0.209
RESID 42 (N): CA 52.300 52.300 52.469 -0.170
RESID 42 (N): CB 38.684 38.684 40.061 -1.377
RESID 42 (N): H 8.877 8.877 8.513 0.364
RESID 43 (E): N 120.734 120.734 120.606 0.128
RESID 43 (E): HA 3.656 3.656 4.124 -0.468
RESID 43 (E): C 178.035 178.035 178.545 -0.510
RESID 43 (E): CA 61.358 61.358 60.309 1.049
RESID 43 (E): CB 29.466 29.466 29.509 -0.043
RESID 43 (E): H 8.953 8.953 8.963 -0.010
RESID 44 (E): N 119.055 119.055 119.039 0.016
RESID 44 (E): HA 4.111 4.111 4.068 0.043
RESID 44 (E): C 179.071 179.071 178.783 0.288
RESID 44 (E): CA 59.336 59.336 59.346 -0.010
RESID 44 (E): CB 28.181 28.181 29.262 -1.081
RESID 44 (E): H 8.577 8.577 8.758 -0.181
RESID 45 (Q): N 118.627 118.627 118.076 0.551
RESID 45 (Q): HA 4.109 4.109 4.425 -0.316
RESID 45 (Q): C 178.782 178.782 178.911 -0.129
RESID 45 (Q): CA 58.887 58.887 57.936 0.951
RESID 45 (Q): CB 29.344 29.344 28.505 0.839
RESID 45 (Q): H 7.941 7.941 8.127 -0.186
RESID 46 (I): N 118.838 118.838 121.059 -2.221
RESID 46 (I): HA 3.640 3.640 3.854 -0.214
RESID 46 (I): C 177.392 177.392 178.396 -1.004
RESID 46 (I): CA 64.251 64.251 64.516 -0.265
RESID 46 (I): CB 36.949 36.949 36.805 0.144
RESID 46 (I): H 7.473 7.473 7.715 -0.242
RESID 47 (E): N 119.007 119.007 120.032 -1.025
RESID 47 (E): HA 3.855 3.855 4.112 -0.257
RESID 47 (E): C 178.674 178.674 179.408 -0.734
RESID 47 (E): CA 59.641 59.641 59.815 -0.174
RESID 47 (E): CB 28.924 28.924 29.255 -0.331
RESID 47 (E): H 8.169 8.169 8.285 -0.116
RESID 48 (R): N 118.349 118.349 120.797 -2.448
RESID 48 (R): HA 4.024 4.024 4.236 -0.212
RESID 48 (R): C 178.682 178.682 178.380 0.302
RESID 48 (R): CA 59.590 59.590 59.348 0.242
RESID 48 (R): CB 29.969 29.969 30.004 -0.035
RESID 48 (R): H 8.299 8.299 8.036 0.263
RESID 49 (W): N 120.853 120.853 121.517 -0.664
RESID 49 (W): HA 3.976 3.976 4.114 -0.138
RESID 49 (W): C 178.736 178.736 178.737 -0.001
RESID 49 (W): CA 61.963 61.963 60.797 1.166
RESID 49 (W): CB 29.001 29.001 28.932 0.069
RESID 49 (W): H 8.265 8.265 8.329 -0.064
RESID 50 (F): N 120.046 120.046 119.753 0.293
RESID 50 (F): HA 4.016 4.016 4.539 -0.523
RESID 50 (F): C 177.941 177.941 177.519 0.422
RESID 50 (F): CA 62.076 62.076 62.908 -0.832
RESID 50 (F): CB 38.790 38.790 39.609 -0.819
RESID 50 (F): H 8.919 8.919 8.532 0.387
RESID 51 (R): N 117.863 117.863 118.825 -0.962
RESID 51 (R): HA 4.137 4.137 4.593 -0.456
RESID 51 (R): C 179.065 179.065 178.717 0.348
RESID 51 (R): CA 58.977 58.977 58.388 0.589
RESID 51 (R): CB 29.601 29.601 29.992 -0.391
RESID 51 (R): H 8.382 8.382 8.445 -0.063
RESID 52 (R): N 119.300 119.300 119.698 -0.398
RESID 52 (R): HA 3.949 3.949 4.149 -0.200
RESID 52 (R): C 178.452 178.452 178.734 -0.282
RESID 52 (R): CA 58.404 58.404 58.672 -0.268
RESID 52 (R): CB 29.139 29.139 29.740 -0.601
RESID 52 (R): H 7.753 7.753 8.763 -1.010
RESID 53 (K): N 121.061 121.061 119.011 2.050
RESID 53 (K): HA 3.462 3.462 3.660 -0.198
RESID 53 (K): C 178.518 178.518 178.472 0.046
RESID 53 (K): CA 57.235 57.235 59.128 -1.893
RESID 53 (K): CB 30.299 30.299 31.360 -1.061
RESID 53 (K): H 7.725 7.725 7.878 -0.153
RESID 54 (E): N 117.038 117.038 117.534 -0.496
RESID 54 (E): HA 4.013 4.013 3.971 0.042
RESID 54 (E): C 178.377 178.377 179.216 -0.839
RESID 54 (E): CA 58.478 58.478 58.852 -0.374
RESID 54 (E): CB 28.780 28.780 29.123 -0.343
RESID 54 (E): H 8.017 8.017 7.684 0.333
RESID 55 (Q): N 117.416 117.416 118.703 -1.287
RESID 55 (Q): HA 4.066 4.066 4.082 -0.016
RESID 55 (Q): C 177.422 177.422 178.746 -1.324
RESID 55 (Q): CA 57.349 57.349 58.047 -0.698
RESID 55 (Q): CB 28.325 28.325 27.864 0.461
RESID 55 (Q): H 7.567 7.567 8.605 -1.038
RESID 56 (Q): N 118.686 118.686 118.677 0.009
RESID 56 (Q): HA 3.988 3.988 4.103 -0.115
RESID 56 (Q): C 177.429 177.429 177.954 -0.525
RESID 56 (Q): CA 57.106 57.106 58.375 -1.269
RESID 56 (Q): CB 28.433 28.433 28.547 -0.114
RESID 56 (Q): H 7.767 7.767 7.981 -0.214
RESID 57 (I): N 117.370 117.370 114.432 2.938
RESID 57 (I): HA 4.095 4.095 4.455 -0.360
RESID 57 (I): C 177.112 177.112 176.735 0.377
RESID 57 (I): CA 61.911 61.911 61.417 0.494
RESID 57 (I): CB 38.074 38.074 40.156 -2.082
RESID 57 (I): H 7.794 7.794 7.677 0.117
RESID 58 (G): N 110.313 110.313 106.488 3.825
RESID 58 (G): C 174.218 174.218 174.053 0.165
RESID 58 (G): CA 45.456 45.456 44.747 0.709
RESID 58 (G): H 7.969 7.969 7.826 0.143
RESID 59 (W): N 120.682 120.682 119.794 0.888
RESID 59 (W): HA 4.697 4.697 4.131 0.566
RESID 59 (W): C 176.145 176.145 175.521 0.624
RESID 59 (W): CA 56.824 56.824 58.426 -1.602
RESID 59 (W): CB 29.329 29.329 28.739 0.590
RESID 59 (W): H 7.906 7.906 8.551 -0.645
RESID 60 (S): N 116.397 116.397 115.303 1.094
RESID 60 (S): HA 4.319 4.319 3.906 0.413
RESID 60 (S): C 173.518 173.518 173.684 -0.166
RESID 60 (S): CA 57.965 57.965 59.495 -1.530
RESID 60 (S): CB 63.521 63.521 63.038 0.483
RESID 60 (S): H 7.942 7.942 8.192 -0.250
RESID 61 (H): N 119.966 119.966 116.240 3.726
RESID 61 (H): HA 4.847 4.847 4.318 0.529
RESID 61 (H): CA 53.092 53.092 55.639 -2.547
RESID 61 (H): CB 28.289 28.289 27.424 0.865
RESID 61 (H): H 8.113 8.113 8.119 -0.006
RESID 62 (P): HA 4.329 4.329 4.641 -0.312
RESID 62 (P): C 176.637 176.637 176.936 -0.299
RESID 62 (P): CA 62.974 62.974 62.044 0.930
RESID 62 (P): CB 31.745 31.745 32.179 -0.434
RESID 63 (Q): N 120.593 120.593 118.868 1.725
RESID 63 (Q): HA 4.210 4.210 3.920 0.290
RESID 63 (Q): C 175.415 175.415 176.107 -0.692
RESID 63 (Q): CA 55.754 55.754 58.625 -2.871
RESID 63 (Q): CB 29.063 29.063 28.702 0.361
RESID 63 (Q): H 8.396 8.396 8.412 -0.016
RESID 64 (F): N 120.113 120.113 116.181 3.932
RESID 64 (F): HA 4.655 4.655 4.545 0.110
RESID 64 (F): C 175.287 175.287 176.523 -1.236
RESID 64 (F): CA 57.044 57.044 56.445 0.599
RESID 64 (F): CB 39.216 39.216 41.355 -2.139
RESID 64 (F): H 8.060 8.060 7.937 0.123
RESID 65 (E): N 122.245 122.245 121.040 1.205
RESID 65 (E): HA 4.293 4.293 4.373 -0.080
RESID 65 (E): C 174.854 174.854 175.985 -1.131
RESID 65 (E): CA 55.907 55.907 56.180 -0.273
RESID 65 (E): CB 29.748 29.748 27.943 1.805
RESID 65 (E): H 8.184 8.184 8.952 -0.768
N HA C CA CB H
RESID 3 (K): 3.372 -0.443 -0.718 -0.150 -0.189 0.415
RESID 4 (R): -1.492 0.204 -1.699 -1.258 -0.439 -0.079
RESID 5 (P): ----- -0.069 -0.634 -1.315 -0.079 -----
RESID 6 (R): 3.656 0.024 0.083 -0.697 0.687 0.097
RESID 7 (T): 3.597 0.170 0.123 -2.346 2.581 0.232
RESID 8 (E): 5.101 -0.065 0.672 1.885 -0.226 0.023
RESID 9 (F): 2.558 0.725 1.177 -1.881 3.065 -0.195
RESID 10 (S): 1.212 -0.015 -0.601 0.246 0.012 0.748
RESID 11 (E): -0.652 -0.108 0.391 -0.744 -1.095 -0.183
RESID 12 (E): -0.920 -0.127 0.436 -0.046 -0.334 0.367
RESID 13 (Q): 1.003 -0.287 -1.431 0.404 -0.134 -0.711
RESID 14 (K): -2.568 -0.457 -0.831 0.353 -0.475 -0.532
RESID 15 (K): -1.756 0.520 0.398 -0.646 0.446 0.016
RESID 16 (A): -0.673 0.108 -0.022 -0.080 0.920 0.349
RESID 17 (L): 1.580 -0.086 -0.750 -0.375 -2.119 0.438
RESID 18 (D): -0.232 0.883 -0.067 1.034 -0.002 0.203
RESID 19 (L): -1.590 0.360 0.367 0.435 0.364 -0.284
RESID 20 (A): ----- -0.168 -0.564 2.252 -0.192 -0.291
RESID 21 (F): 1.379 0.350 1.657 -2.181 ----- 0.782
RESID 23 (F): -13.784 -0.334 ----- ----- ----- -----
RESID 24 (D): -1.474 0.970 -0.814 0.990 -11.166 -0.013
RESID 25 (R): 4.872 -0.015 -1.661 -0.946 1.671 0.453
RESID 26 (R): 7.725 -0.209 -0.259 -1.689 -1.212 0.172
RESID 27 (L): 6.230 0.448 0.646 -1.763 -0.912 -0.389
RESID 28 (T): 6.694 0.398 -0.430 0.705 -0.383 0.027
RESID 29 (P): ----- 0.031 0.117 -0.758 -0.340 -----
RESID 30 (E): -1.707 -0.063 ----- 0.738 -0.877 0.308
RESID 31 (W): 5.413 0.330 -1.800 -4.054 1.121 -0.564
RESID 32 (R): 0.112 -0.457 -0.615 -0.546 0.965 -0.390
RESID 33 (R): -1.041 -0.130 0.143 0.072 -0.488 0.511
RESID 34 (Y): -0.278 0.016 -0.195 0.446 -0.329 0.104
RESID 35 (L): 1.295 -0.473 -0.919 -0.510 0.481 -0.333
RESID 36 (S): -1.071 -0.061 1.924 -0.703 0.287 -0.024
RESID 37 (Q): -0.879 0.191 -2.321 -2.214 1.267 -0.108
RESID 38 (R): 10.745 -0.350 4.582 1.310 -1.518 0.113
RESID 39 (L): -5.601 -0.057 0.628 -0.391 -0.399 0.387
RESID 40 (G): 3.157 ----- 0.676 1.017 ----- -0.097
RESID 41 (L): 5.177 -0.169 1.262 -0.539 2.836 -0.084
RESID 42 (N): 2.812 -0.140 -0.209 -0.170 -1.377 0.364
RESID 43 (E): 0.128 -0.468 -0.510 1.049 -0.043 -0.010
RESID 44 (E): 0.016 0.043 0.288 -0.010 -1.081 -0.181
RESID 45 (Q): 0.551 -0.316 -0.129 0.951 0.839 -0.186
RESID 46 (I): -2.221 -0.214 -1.004 -0.265 0.144 -0.242
RESID 47 (E): -1.025 -0.257 -0.734 -0.174 -0.331 -0.116
RESID 48 (R): -2.448 -0.212 0.302 0.242 -0.035 0.263
RESID 49 (W): -0.664 -0.138 -0.001 1.166 0.069 -0.064
RESID 50 (F): 0.293 -0.523 0.422 -0.832 -0.819 0.387
RESID 51 (R): -0.962 -0.456 0.348 0.589 -0.391 -0.063
RESID 52 (R): -0.398 -0.200 -0.282 -0.268 -0.601 -1.010
RESID 53 (K): 2.050 -0.198 0.046 -1.893 -1.061 -0.153
RESID 54 (E): -0.496 0.042 -0.839 -0.374 -0.343 0.333
RESID 55 (Q): -1.287 -0.016 -1.324 -0.698 0.461 -1.038
RESID 56 (Q): 0.009 -0.115 -0.525 -1.269 -0.114 -0.214
RESID 57 (I): 2.938 -0.360 0.377 0.494 -2.082 0.117
RESID 58 (G): 3.825 ----- 0.165 0.709 ----- 0.143
RESID 59 (W): 0.888 0.566 0.624 -1.602 0.590 -0.645
RESID 60 (S): 1.094 0.413 -0.166 -1.530 0.483 -0.250
RESID 61 (H): 3.726 0.529 ----- -2.547 0.865 -0.006
RESID 62 (P): ----- -0.312 -0.299 0.930 -0.434 -----
RESID 63 (Q): 1.725 0.290 -0.692 -2.871 0.361 -0.016
RESID 64 (F): 3.932 0.110 -1.236 0.599 -2.139 0.123
RESID 65 (E): 1.205 -0.080 -1.131 -0.273 1.805 -0.768
DATA CS_STAT_INFO N RMS: 3.593 ppm Count: 59 Average Difference: -0.950 +/- 3.494 ppm
DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 63 Average Difference: 0.004 +/- 0.335 ppm
DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 60 Average Difference: 0.129 +/- 1.028 ppm
DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 62 Average Difference: 0.366 +/- 1.205 ppm
DATA CS_STAT_INFO CB RMS: 1.797 ppm Count: 59 Average Difference: 0.202 +/- 1.801 ppm
DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 59 Average Difference: 0.028 +/- 0.379 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 2 (E): N 124.541 124.541 120.646 3.895
RESID 2 (E): HA 4.370 4.370 4.404 -0.034
RESID 2 (E): C 175.591 175.591 175.030 0.561
RESID 2 (E): CA 55.941 55.941 56.716 -0.775
RESID 2 (E): CB 30.008 30.008 31.038 -1.030
RESID 2 (E): H 8.763 8.763 8.643 0.120
RESID 3 (K): N 123.564 123.564 119.014 4.550
RESID 3 (K): HA 4.289 4.289 4.404 -0.115
RESID 3 (K): C 176.040 176.040 175.573 0.467
RESID 3 (K): CA 55.997 55.997 54.504 1.493
RESID 3 (K): CB 32.657 32.657 34.826 -2.169
RESID 3 (K): H 8.455 8.455 7.633 0.822
RESID 4 (R): N 123.374 123.374 123.325 0.049
RESID 4 (R): HA 4.623 4.623 4.338 0.285
RESID 4 (R): C 174.021 174.021 175.136 -1.115
RESID 4 (R): CA 53.459 53.459 56.198 -2.739
RESID 4 (R): CB 29.919 29.919 29.456 0.464
RESID 4 (R): H 8.294 8.294 8.633 -0.339
RESID 5 (P): HA 4.418 4.418 4.522 -0.104
RESID 5 (P): C 176.696 176.696 176.835 -0.139
RESID 5 (P): CA 62.686 62.686 63.364 -0.678
RESID 5 (P): CB 31.882 31.882 32.714 -0.832
RESID 6 (R): N 121.552 121.552 119.821 1.731
RESID 6 (R): HA 4.341 4.341 4.533 -0.192
RESID 6 (R): C 176.424 176.424 175.226 1.198
RESID 6 (R): CA 56.006 56.006 55.529 0.477
RESID 6 (R): CB 30.430 30.430 30.562 -0.132
RESID 6 (R): H 8.419 8.419 8.003 0.416
RESID 7 (T): N 115.248 115.248 111.399 3.849
RESID 7 (T): HA 4.324 4.324 4.324 0.000
RESID 7 (T): C 174.013 174.013 174.639 -0.626
RESID 7 (T): CA 61.136 61.136 63.173 -2.037
RESID 7 (T): CB 69.546 69.546 67.531 2.015
RESID 7 (T): H 8.074 8.074 8.264 -0.190
RESID 8 (E): N 124.006 124.006 119.346 4.660
RESID 8 (E): HA 4.125 4.125 4.083 0.042
RESID 8 (E): C 175.398 175.398 174.758 0.640
RESID 8 (E): CA 56.663 56.663 54.346 2.317
RESID 8 (E): CB 30.203 30.203 30.377 -0.174
RESID 8 (E): H 8.277 8.277 8.263 0.014
RESID 9 (F): N 118.514 118.514 113.521 4.993
RESID 9 (F): HA 4.955 4.955 4.186 0.769
RESID 9 (F): C 175.936 175.936 174.030 1.906
RESID 9 (F): CA 55.393 55.393 57.665 -2.272
RESID 9 (F): CB 40.366 40.366 36.626 3.740
RESID 9 (F): H 7.995 7.995 7.930 0.065
RESID 10 (S): N 119.578 119.578 118.176 1.402
RESID 10 (S): HA 4.571 4.571 4.593 -0.022
RESID 10 (S): C 174.977 174.977 175.658 -0.681
RESID 10 (S): CA 56.762 56.762 56.540 0.222
RESID 10 (S): CB 65.096 65.096 65.774 -0.678
RESID 10 (S): H 9.115 9.115 8.863 0.252
RESID 11 (E): N 121.401 121.401 121.680 -0.279
RESID 11 (E): HA 4.020 4.020 3.971 0.049
RESID 11 (E): C 178.918 178.918 178.313 0.605
RESID 11 (E): CA 59.612 59.612 60.076 -0.464
RESID 11 (E): CB 28.450 28.450 29.307 -0.857
RESID 11 (E): H 9.034 9.034 9.097 -0.063
RESID 12 (E): N 117.977 117.977 119.997 -2.020
RESID 12 (E): HA 3.993 3.993 4.085 -0.092
RESID 12 (E): C 179.489 179.489 179.089 0.400
RESID 12 (E): CA 59.448 59.448 59.466 -0.018
RESID 12 (E): CB 28.574 28.574 29.027 -0.453
RESID 12 (E): H 8.554 8.554 8.607 -0.053
RESID 13 (Q): N 119.707 119.707 118.696 1.011
RESID 13 (Q): HA 3.805 3.805 4.120 -0.315
RESID 13 (Q): C 177.230 177.230 178.569 -1.339
RESID 13 (Q): CA 58.867 58.867 59.153 -0.286
RESID 13 (Q): CB 27.840 27.840 28.732 -0.892
RESID 13 (Q): H 7.781 7.781 7.609 0.172
RESID 14 (K): N 118.090 118.090 120.065 -1.975
RESID 14 (K): HA 3.295 3.295 3.642 -0.347
RESID 14 (K): C 178.112 178.112 178.959 -0.847
RESID 14 (K): CA 60.137 60.137 60.181 -0.044
RESID 14 (K): CB 32.002 32.002 32.021 -0.019
RESID 14 (K): H 8.225 8.225 8.698 -0.473
RESID 15 (K): N 117.469 117.469 119.238 -1.769
RESID 15 (K): HA 4.067 4.067 3.611 0.456
RESID 15 (K): C 178.895 178.895 178.612 0.283
RESID 15 (K): CA 58.979 58.979 59.649 -0.670
RESID 15 (K): CB 32.140 32.140 32.083 0.057
RESID 15 (K): H 7.782 7.782 8.020 -0.238
RESID 16 (A): N 121.158 121.158 121.802 -0.644
RESID 16 (A): HA 4.109 4.109 4.111 -0.002
RESID 16 (A): C 179.645 179.645 180.052 -0.407
RESID 16 (A): CA 54.699 54.699 54.928 -0.229
RESID 16 (A): CB 18.931 18.931 18.095 0.836
RESID 16 (A): H 7.624 7.624 7.357 0.267
RESID 17 (L): N 119.559 119.559 117.914 1.645
RESID 17 (L): HA 3.569 3.569 4.000 -0.431
RESID 17 (L): C 178.076 178.076 178.873 -0.797
RESID 17 (L): CA 57.555 57.555 59.045 -1.490
RESID 17 (L): CB 38.604 38.604 41.546 -2.942
RESID 17 (L): H 8.106 8.106 7.974 0.132
RESID 18 (D): N 119.158 119.158 119.923 -0.765
RESID 18 (D): HA 4.530 4.530 4.377 0.153
RESID 18 (D): C 178.373 178.373 178.944 -0.571
RESID 18 (D): CA 57.560 57.560 57.295 0.265
RESID 18 (D): CB 40.147 40.147 40.625 -0.478
RESID 18 (D): H 7.793 7.793 7.778 0.015
RESID 19 (L): N 118.661 118.661 120.695 -2.034
RESID 19 (L): HA 4.282 4.282 3.948 0.334
RESID 19 (L): C 179.010 179.010 178.520 0.490
RESID 19 (L): CA 58.028 58.028 57.432 0.596
RESID 19 (L): CB 41.953 41.953 41.987 -0.034
RESID 19 (L): H 7.760 7.760 8.243 -0.483
RESID 20 (A): HA 4.034 4.034 4.135 -0.101
RESID 20 (A): C 178.016 178.016 178.862 -0.846
RESID 20 (A): CA 55.402 55.402 53.529 1.873
RESID 20 (A): CB 18.754 18.754 18.995 -0.241
RESID 20 (A): H 7.010 7.010 7.439 -0.429
RESID 21 (F): N 119.009 119.009 117.361 1.648
RESID 21 (F): HA 4.698 4.698 3.858 0.840
RESID 21 (F): C 175.561 175.561 176.578 -1.017
RESID 21 (F): CA 56.915 56.915 61.326 -4.411
RESID 21 (F): H 8.579 8.579 7.596 0.983
RESID 23 (F): N 115.672 115.672 115.879 -0.207
RESID 23 (F): HA 4.355 4.355 4.626 -0.271
RESID 24 (D): N 119.725 119.725 118.599 1.126
RESID 24 (D): HA 4.945 4.945 4.825 0.120
RESID 24 (D): C 175.424 175.424 176.610 -1.186
RESID 24 (D): CA 55.794 55.794 53.709 2.085
RESID 24 (D): CB 29.988 29.988 41.550 -11.562
RESID 24 (D): H 8.286 8.286 8.325 -0.039
RESID 25 (R): N 124.145 124.145 122.910 1.235
RESID 25 (R): HA 4.261 4.261 3.946 0.315
RESID 25 (R): C 175.296 175.296 176.075 -0.779
RESID 25 (R): CA 56.053 56.053 57.981 -1.928
RESID 25 (R): CB 32.743 32.743 30.588 2.155
RESID 25 (R): H 8.398 8.398 7.724 0.674
RESID 26 (R): N 122.273 122.273 117.927 4.346
RESID 26 (R): HA 4.404 4.404 4.571 -0.167
RESID 26 (R): C 174.287 174.287 174.708 -0.421
RESID 26 (R): CA 53.127 53.127 55.209 -2.082
RESID 26 (R): CB 31.506 31.506 30.297 1.210
RESID 26 (R): H 8.110 8.110 8.399 -0.289
RESID 27 (L): N 123.602 123.602 122.203 1.399
RESID 27 (L): HA 4.428 4.428 4.555 -0.127
RESID 27 (L): C 176.021 176.021 175.039 0.982
RESID 27 (L): CA 54.345 54.345 55.303 -0.958
RESID 27 (L): CB 40.002 40.002 42.952 -2.950
RESID 27 (L): H 8.506 8.506 8.574 -0.068
RESID 28 (T): N 117.302 117.302 112.630 4.672
RESID 28 (T): HA 4.688 4.688 4.863 -0.175
RESID 28 (T): C 173.074 173.074 173.490 -0.416
RESID 28 (T): CA 59.395 59.395 59.307 0.088
RESID 28 (T): CB 68.448 68.448 68.990 -0.542
RESID 28 (T): H 7.542 7.542 7.765 -0.223
RESID 29 (P): HA 4.123 4.123 4.038 0.085
RESID 29 (P): C 179.121 179.121 178.607 0.514
RESID 29 (P): CA 65.848 65.848 66.359 -0.511
RESID 29 (P): CB 31.539 31.539 31.725 -0.186
RESID 30 (E): N 116.125 116.125 115.763 0.362
RESID 30 (E): HA 4.140 4.140 4.182 -0.042
RESID 30 (E): CA 60.175 60.175 58.898 1.278
RESID 30 (E): CB 28.432 28.432 28.938 -0.506
RESID 30 (E): H 9.126 9.126 8.910 0.216
RESID 31 (W): N 124.774 124.774 120.477 4.297
RESID 31 (W): HA 4.654 4.654 4.585 0.069
RESID 31 (W): C 176.957 176.957 178.804 -1.847
RESID 31 (W): CA 56.284 56.284 59.261 -2.977
RESID 31 (W): CB 30.397 30.397 29.508 0.889
RESID 31 (W): H 7.900 7.900 7.880 0.020
RESID 32 (R): N 118.306 118.306 120.409 -2.103
RESID 32 (R): HA 3.503 3.503 4.157 -0.654
RESID 32 (R): C 177.825 177.825 178.033 -0.208
RESID 32 (R): CA 59.947 59.947 60.274 -0.327
RESID 32 (R): CB 30.754 30.754 29.877 0.877
RESID 32 (R): H 8.629 8.629 8.981 -0.352
RESID 33 (R): N 118.366 118.366 120.440 -2.074
RESID 33 (R): HA 3.942 3.942 4.102 -0.160
RESID 33 (R): C 178.329 178.329 178.541 -0.212
RESID 33 (R): CA 59.220 59.220 59.262 -0.042
RESID 33 (R): CB 29.737 29.737 29.974 -0.237
RESID 33 (R): H 8.164 8.164 7.610 0.554
RESID 34 (Y): N 120.565 120.565 119.988 0.577
RESID 34 (Y): HA 4.087 4.087 4.127 -0.040
RESID 34 (Y): C 177.395 177.395 177.817 -0.422
RESID 34 (Y): CA 61.817 61.817 61.819 -0.002
RESID 34 (Y): CB 38.026 38.026 38.531 -0.505
RESID 34 (Y): H 7.983 7.983 7.788 0.195
RESID 35 (L): N 118.260 118.260 117.539 0.721
RESID 35 (L): HA 3.430 3.430 3.954 -0.524
RESID 35 (L): C 178.458 178.458 179.058 -0.600
RESID 35 (L): CA 57.288 57.288 57.662 -0.374
RESID 35 (L): CB 42.089 42.089 41.854 0.235
RESID 35 (L): H 8.376 8.376 7.696 0.680
RESID 36 (S): N 113.787 113.787 113.342 0.445
RESID 36 (S): HA 4.069 4.069 4.160 -0.091
RESID 36 (S): C 178.481 178.481 176.951 1.530
RESID 36 (S): CA 60.901 60.901 60.602 0.299
RESID 36 (S): CB 63.222 63.222 62.966 0.256
RESID 36 (S): H 7.860 7.860 8.517 -0.656
RESID 37 (Q): N 119.515 119.515 122.642 -3.127
RESID 37 (Q): HA 4.225 4.225 4.049 0.176
RESID 37 (Q): C 174.789 174.789 177.451 -2.662
RESID 37 (Q): CA 55.821 55.821 58.459 -2.638
RESID 37 (Q): CB 29.728 29.728 28.631 1.097
RESID 37 (Q): H 7.744 7.744 7.812 -0.068
RESID 38 (R): N 126.791 126.791 115.094 11.697
RESID 38 (R): HA 4.101 4.101 4.438 -0.337
RESID 38 (R): C 180.785 180.785 177.429 3.356
RESID 38 (R): CA 57.062 57.062 55.692 1.370
RESID 38 (R): CB 29.668 29.668 31.378 -1.710
RESID 38 (R): H 7.795 7.795 7.960 -0.165
RESID 39 (L): N 113.908 113.908 120.625 -6.717
RESID 39 (L): HA 4.331 4.331 4.155 0.176
RESID 39 (L): C 177.373 177.373 176.505 0.868
RESID 39 (L): CA 54.274 54.274 55.255 -0.981
RESID 39 (L): CB 42.469 42.469 42.517 -0.048
RESID 39 (L): H 8.080 8.080 8.163 -0.083
RESID 40 (G): N 109.188 109.188 105.737 3.451
RESID 40 (G): C 174.050 174.050 173.116 0.934
RESID 40 (G): CA 46.540 46.540 45.656 0.884
RESID 40 (G): H 7.597 7.597 7.726 -0.129
RESID 41 (L): N 118.237 118.237 112.179 6.058
RESID 41 (L): HA 4.678 4.678 4.844 -0.166
RESID 41 (L): C 175.741 175.741 174.658 1.083
RESID 41 (L): CA 51.977 51.977 52.744 -0.767
RESID 41 (L): CB 46.181 46.181 43.939 2.242
RESID 41 (L): H 7.118 7.118 7.323 -0.205
RESID 42 (N): N 119.260 119.260 117.216 2.044
RESID 42 (N): HA 4.712 4.712 4.718 -0.006
RESID 42 (N): C 176.294 176.294 176.839 -0.545
RESID 42 (N): CA 52.300 52.300 52.629 -0.329
RESID 42 (N): CB 38.684 38.684 39.178 -0.495
RESID 42 (N): H 8.877 8.877 8.667 0.210
RESID 43 (E): N 120.734 120.734 121.255 -0.521
RESID 43 (E): HA 3.656 3.656 3.995 -0.339
RESID 43 (E): C 178.035 178.035 178.008 0.027
RESID 43 (E): CA 61.358 61.358 60.396 0.962
RESID 43 (E): CB 29.466 29.466 29.289 0.177
RESID 43 (E): H 8.953 8.953 9.044 -0.091
RESID 44 (E): N 119.055 119.055 119.222 -0.167
RESID 44 (E): HA 4.111 4.111 4.069 0.042
RESID 44 (E): C 179.071 179.071 178.561 0.510
RESID 44 (E): CA 59.336 59.336 59.320 0.016
RESID 44 (E): CB 28.181 28.181 29.284 -1.103
RESID 44 (E): H 8.577 8.577 8.760 -0.183
RESID 45 (Q): N 118.627 118.627 118.098 0.529
RESID 45 (Q): HA 4.109 4.109 4.456 -0.347
RESID 45 (Q): C 178.782 178.782 178.868 -0.086
RESID 45 (Q): CA 58.887 58.887 58.008 0.879
RESID 45 (Q): CB 29.344 29.344 28.495 0.848
RESID 45 (Q): H 7.941 7.941 8.047 -0.106
RESID 46 (I): N 118.838 118.838 120.941 -2.103
RESID 46 (I): HA 3.640 3.640 3.826 -0.186
RESID 46 (I): C 177.392 177.392 178.111 -0.719
RESID 46 (I): CA 64.251 64.251 64.541 -0.290
RESID 46 (I): CB 36.949 36.949 36.836 0.113
RESID 46 (I): H 7.473 7.473 7.606 -0.133
RESID 47 (E): N 119.007 119.007 120.166 -1.159
RESID 47 (E): HA 3.855 3.855 3.916 -0.061
RESID 47 (E): C 178.674 178.674 179.372 -0.698
RESID 47 (E): CA 59.641 59.641 59.766 -0.125
RESID 47 (E): CB 28.924 28.924 29.185 -0.261
RESID 47 (E): H 8.169 8.169 8.066 0.103
RESID 48 (R): N 118.349 118.349 120.531 -2.182
RESID 48 (R): HA 4.024 4.024 4.216 -0.192
RESID 48 (R): C 178.682 178.682 178.408 0.274
RESID 48 (R): CA 59.590 59.590 59.535 0.055
RESID 48 (R): CB 29.969 29.969 30.102 -0.133
RESID 48 (R): H 8.299 8.299 8.276 0.023
RESID 49 (W): N 120.853 120.853 120.919 -0.066
RESID 49 (W): HA 3.976 3.976 4.376 -0.400
RESID 49 (W): C 178.736 178.736 178.496 0.240
RESID 49 (W): CA 61.963 61.963 59.205 2.758
RESID 49 (W): CB 29.001 29.001 29.450 -0.449
RESID 49 (W): H 8.265 8.265 7.937 0.328
RESID 50 (F): N 120.046 120.046 121.191 -1.145
RESID 50 (F): HA 4.016 4.016 3.946 0.070
RESID 50 (F): C 177.941 177.941 177.051 0.890
RESID 50 (F): CA 62.076 62.076 62.456 -0.381
RESID 50 (F): CB 38.790 38.790 38.742 0.048
RESID 50 (F): H 8.919 8.919 8.511 0.408
RESID 51 (R): N 117.863 117.863 119.257 -1.394
RESID 51 (R): HA 4.137 4.137 4.443 -0.306
RESID 51 (R): C 179.065 179.065 178.673 0.392
RESID 51 (R): CA 58.977 58.977 58.397 0.580
RESID 51 (R): CB 29.601 29.601 29.686 -0.085
RESID 51 (R): H 8.382 8.382 8.459 -0.077
RESID 52 (R): N 119.300 119.300 120.134 -0.834
RESID 52 (R): HA 3.949 3.949 4.062 -0.113
RESID 52 (R): C 178.452 178.452 178.786 -0.334
RESID 52 (R): CA 58.404 58.404 58.685 -0.281
RESID 52 (R): CB 29.139 29.139 29.330 -0.191
RESID 52 (R): H 7.753 7.753 8.508 -0.755
RESID 53 (K): N 121.061 121.061 118.343 2.718
RESID 53 (K): HA 3.462 3.462 3.774 -0.312
RESID 53 (K): C 178.518 178.518 178.770 -0.252
RESID 53 (K): CA 57.235 57.235 59.260 -2.025
RESID 53 (K): CB 30.299 30.299 31.974 -1.675
RESID 53 (K): H 7.725 7.725 8.008 -0.283
RESID 54 (E): N 117.038 117.038 118.715 -1.677
RESID 54 (E): HA 4.013 4.013 4.279 -0.266
RESID 54 (E): C 178.377 178.377 178.986 -0.609
RESID 54 (E): CA 58.478 58.478 58.751 -0.273
RESID 54 (E): CB 28.780 28.780 29.801 -1.021
RESID 54 (E): H 8.017 8.017 7.607 0.410
RESID 55 (Q): N 117.416 117.416 120.972 -3.556
RESID 55 (Q): HA 4.066 4.066 3.989 0.077
RESID 55 (Q): C 177.422 177.422 178.456 -1.034
RESID 55 (Q): CA 57.349 57.349 58.687 -1.338
RESID 55 (Q): CB 28.325 28.325 28.365 -0.040
RESID 55 (Q): H 7.567 7.567 8.774 -1.207
RESID 56 (Q): N 118.686 118.686 117.913 0.773
RESID 56 (Q): HA 3.988 3.988 4.162 -0.174
RESID 56 (Q): C 177.429 177.429 177.310 0.119
RESID 56 (Q): CA 57.106 57.106 57.728 -0.622
RESID 56 (Q): CB 28.433 28.433 28.663 -0.230
RESID 56 (Q): H 7.767 7.767 7.808 -0.041
RESID 57 (I): N 117.370 117.370 115.610 1.760
RESID 57 (I): HA 4.095 4.095 4.249 -0.154
RESID 57 (I): C 177.112 177.112 177.486 -0.374
RESID 57 (I): CA 61.911 61.911 61.441 0.470
RESID 57 (I): CB 38.074 38.074 39.114 -1.040
RESID 57 (I): H 7.794 7.794 8.034 -0.240
RESID 58 (G): N 110.313 110.313 105.856 4.457
RESID 58 (G): C 174.218 174.218 174.731 -0.513
RESID 58 (G): CA 45.456 45.456 44.772 0.685
RESID 58 (G): H 7.969 7.969 8.159 -0.190
RESID 59 (W): N 120.682 120.682 119.290 1.392
RESID 59 (W): HA 4.697 4.697 4.160 0.537
RESID 59 (W): C 176.145 176.145 175.151 0.994
RESID 59 (W): CA 56.824 56.824 57.773 -0.949
RESID 59 (W): CB 29.329 29.329 28.111 1.218
RESID 59 (W): H 7.906 7.906 8.480 -0.574
RESID 60 (S): N 116.397 116.397 115.500 0.897
RESID 60 (S): HA 4.319 4.319 3.880 0.439
RESID 60 (S): C 173.518 173.518 173.341 0.177
RESID 60 (S): CA 57.965 57.965 58.437 -0.471
RESID 60 (S): CB 63.521 63.521 65.189 -1.668
RESID 60 (S): H 7.942 7.942 8.074 -0.132
RESID 61 (H): N 119.966 119.966 115.714 4.252
RESID 61 (H): HA 4.847 4.847 4.382 0.465
RESID 61 (H): CA 53.092 53.092 54.990 -1.898
RESID 61 (H): CB 28.289 28.289 27.078 1.211
RESID 61 (H): H 8.113 8.113 8.242 -0.129
RESID 62 (P): HA 4.329 4.329 4.543 -0.214
RESID 62 (P): C 176.637 176.637 177.659 -1.022
RESID 62 (P): CA 62.974 62.974 63.029 -0.055
RESID 62 (P): CB 31.745 31.745 31.720 0.025
RESID 63 (Q): N 120.593 120.593 119.379 1.214
RESID 63 (Q): HA 4.210 4.210 3.964 0.246
RESID 63 (Q): C 175.415 175.415 176.701 -1.286
RESID 63 (Q): CA 55.754 55.754 58.500 -2.746
RESID 63 (Q): CB 29.063 29.063 28.193 0.870
RESID 63 (Q): H 8.396 8.396 8.224 0.172
RESID 64 (F): N 120.113 120.113 118.313 1.800
RESID 64 (F): HA 4.655 4.655 4.433 0.222
RESID 64 (F): C 175.287 175.287 176.239 -0.952
RESID 64 (F): CA 57.044 57.044 59.916 -2.872
RESID 64 (F): CB 39.216 39.216 39.728 -0.512
RESID 64 (F): H 8.060 8.060 8.182 -0.122
RESID 65 (E): N 122.245 122.245 117.916 4.329
RESID 65 (E): HA 4.293 4.293 4.490 -0.197
RESID 65 (E): C 174.854 174.854 175.409 -0.555
RESID 65 (E): CA 55.907 55.907 56.264 -0.357
RESID 65 (E): CB 29.748 29.748 28.701 1.047
RESID 65 (E): H 8.184 8.184 8.612 -0.428
N HA C CA CB H
RESID 3 (K): 4.550 -0.115 0.467 1.493 -2.169 0.822
RESID 4 (R): 0.049 0.285 -1.115 -2.739 0.464 -0.339
RESID 5 (P): ----- -0.104 -0.139 -0.678 -0.832 -----
RESID 6 (R): 1.731 -0.192 1.198 0.477 -0.132 0.416
RESID 7 (T): 3.849 0.000 -0.626 -2.037 2.015 -0.190
RESID 8 (E): 4.660 0.042 0.640 2.317 -0.174 0.014
RESID 9 (F): 4.993 0.769 1.906 -2.272 3.740 0.065
RESID 10 (S): 1.402 -0.022 -0.681 0.222 -0.678 0.252
RESID 11 (E): -0.279 0.049 0.605 -0.464 -0.857 -0.063
RESID 12 (E): -2.020 -0.092 0.400 -0.018 -0.453 -0.053
RESID 13 (Q): 1.011 -0.315 -1.339 -0.286 -0.892 0.172
RESID 14 (K): -1.975 -0.347 -0.847 -0.044 -0.019 -0.473
RESID 15 (K): -1.769 0.456 0.283 -0.670 0.057 -0.238
RESID 16 (A): -0.644 -0.002 -0.407 -0.229 0.836 0.267
RESID 17 (L): 1.645 -0.431 -0.797 -1.490 -2.942 0.132
RESID 18 (D): -0.765 0.153 -0.571 0.265 -0.478 0.015
RESID 19 (L): -2.034 0.334 0.490 0.596 -0.034 -0.483
RESID 20 (A): ----- -0.101 -0.846 1.873 -0.241 -0.429
RESID 21 (F): 1.648 0.840 -1.017 -4.411 ----- 0.983
RESID 23 (F): -0.207 -0.271 ----- ----- ----- -----
RESID 24 (D): 1.126 0.120 -1.186 2.085 -11.562 -0.039
RESID 25 (R): 1.235 0.315 -0.779 -1.928 2.155 0.674
RESID 26 (R): 4.346 -0.167 -0.421 -2.082 1.210 -0.289
RESID 27 (L): 1.399 -0.127 0.982 -0.958 -2.950 -0.068
RESID 28 (T): 4.672 -0.175 -0.416 0.088 -0.542 -0.223
RESID 29 (P): ----- 0.085 0.514 -0.511 -0.186 -----
RESID 30 (E): 0.362 -0.042 ----- 1.278 -0.506 0.216
RESID 31 (W): 4.297 0.069 -1.847 -2.977 0.889 0.020
RESID 32 (R): -2.103 -0.654 -0.208 -0.327 0.877 -0.352
RESID 33 (R): -2.074 -0.160 -0.212 -0.042 -0.237 0.554
RESID 34 (Y): 0.577 -0.040 -0.422 -0.002 -0.505 0.195
RESID 35 (L): 0.721 -0.524 -0.600 -0.374 0.235 0.680
RESID 36 (S): 0.445 -0.091 1.530 0.299 0.256 -0.656
RESID 37 (Q): -3.127 0.176 -2.662 -2.638 1.097 -0.068
RESID 38 (R): 11.697 -0.337 3.356 1.370 -1.710 -0.165
RESID 39 (L): -6.717 0.176 0.868 -0.981 -0.048 -0.083
RESID 40 (G): 3.451 ----- 0.934 0.884 ----- -0.129
RESID 41 (L): 6.058 -0.166 1.083 -0.767 2.242 -0.205
RESID 42 (N): 2.044 -0.006 -0.545 -0.329 -0.495 0.210
RESID 43 (E): -0.521 -0.339 0.027 0.962 0.177 -0.091
RESID 44 (E): -0.167 0.042 0.510 0.016 -1.103 -0.183
RESID 45 (Q): 0.529 -0.347 -0.086 0.879 0.848 -0.106
RESID 46 (I): -2.103 -0.186 -0.719 -0.290 0.113 -0.133
RESID 47 (E): -1.159 -0.061 -0.698 -0.125 -0.261 0.103
RESID 48 (R): -2.182 -0.192 0.274 0.055 -0.133 0.023
RESID 49 (W): -0.066 -0.400 0.240 2.758 -0.449 0.328
RESID 50 (F): -1.145 0.070 0.890 -0.381 0.048 0.408
RESID 51 (R): -1.394 -0.306 0.392 0.580 -0.085 -0.077
RESID 52 (R): -0.834 -0.113 -0.334 -0.281 -0.191 -0.755
RESID 53 (K): 2.718 -0.312 -0.252 -2.025 -1.675 -0.283
RESID 54 (E): -1.677 -0.266 -0.609 -0.273 -1.021 0.410
RESID 55 (Q): -3.556 0.077 -1.034 -1.338 -0.040 -1.207
RESID 56 (Q): 0.773 -0.174 0.119 -0.622 -0.230 -0.041
RESID 57 (I): 1.760 -0.154 -0.374 0.470 -1.040 -0.240
RESID 58 (G): 4.457 ----- -0.513 0.685 ----- -0.190
RESID 59 (W): 1.392 0.537 0.994 -0.949 1.218 -0.574
RESID 60 (S): 0.897 0.439 0.177 -0.471 -1.668 -0.132
RESID 61 (H): 4.252 0.465 ----- -1.898 1.211 -0.129
RESID 62 (P): ----- -0.214 -1.022 -0.055 0.025 -----
RESID 63 (Q): 1.214 0.246 -1.286 -2.746 0.870 0.172
RESID 64 (F): 1.800 0.222 -0.952 -2.872 -0.512 -0.122
RESID 65 (E): 4.329 -0.197 -0.555 -0.357 1.047 -0.428
DATA CS_STAT_INFO N RMS: 3.051 ppm Count: 59 Average Difference: -0.974 +/- 2.916 ppm
DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 63 Average Difference: 0.024 +/- 0.288 ppm
DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 60 Average Difference: 0.111 +/- 0.960 ppm
DATA CS_STAT_INFO CA RMS: 1.423 ppm Count: 62 Average Difference: 0.404 +/- 1.375 ppm
DATA CS_STAT_INFO CB RMS: 1.897 ppm Count: 59 Average Difference: 0.279 +/- 1.892 ppm
DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 59 Average Difference: 0.034 +/- 0.378 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 2 (E): N 124.541 124.541 121.606 2.935
RESID 2 (E): HA 4.370 4.370 4.490 -0.120
RESID 2 (E): C 175.591 175.591 175.727 -0.136
RESID 2 (E): CA 55.941 55.941 56.530 -0.589
RESID 2 (E): CB 30.008 30.008 31.544 -1.536
RESID 2 (E): H 8.763 8.763 8.644 0.119
RESID 3 (K): N 123.564 123.564 120.241 3.323
RESID 3 (K): HA 4.289 4.289 4.527 -0.238
RESID 3 (K): C 176.040 176.040 176.671 -0.631
RESID 3 (K): CA 55.997 55.997 54.646 1.351
RESID 3 (K): CB 32.657 32.657 33.144 -0.487
RESID 3 (K): H 8.455 8.455 7.743 0.712
RESID 4 (R): N 123.374 123.374 122.844 0.530
RESID 4 (R): HA 4.623 4.623 4.211 0.412
RESID 4 (R): C 174.021 174.021 174.871 -0.850
RESID 4 (R): CA 53.459 53.459 55.770 -2.311
RESID 4 (R): CB 29.919 29.919 29.922 -0.003
RESID 4 (R): H 8.294 8.294 8.424 -0.130
RESID 5 (P): HA 4.418 4.418 4.504 -0.086
RESID 5 (P): C 176.696 176.696 176.553 0.143
RESID 5 (P): CA 62.686 62.686 62.317 0.369
RESID 5 (P): CB 31.882 31.882 32.502 -0.620
RESID 6 (R): N 121.552 121.552 121.363 0.189
RESID 6 (R): HA 4.341 4.341 4.307 0.034
RESID 6 (R): C 176.424 176.424 175.755 0.669
RESID 6 (R): CA 56.006 56.006 55.676 0.330
RESID 6 (R): CB 30.430 30.430 28.022 2.408
RESID 6 (R): H 8.419 8.419 8.366 0.053
RESID 7 (T): N 115.248 115.248 113.200 2.048
RESID 7 (T): HA 4.324 4.324 4.125 0.199
RESID 7 (T): C 174.013 174.013 173.917 0.096
RESID 7 (T): CA 61.136 61.136 63.501 -2.365
RESID 7 (T): CB 69.546 69.546 67.486 2.060
RESID 7 (T): H 8.074 8.074 8.297 -0.223
RESID 8 (E): N 124.006 124.006 118.641 5.365
RESID 8 (E): HA 4.125 4.125 4.079 0.046
RESID 8 (E): C 175.398 175.398 174.941 0.457
RESID 8 (E): CA 56.663 56.663 54.847 1.816
RESID 8 (E): CB 30.203 30.203 30.674 -0.471
RESID 8 (E): H 8.277 8.277 8.101 0.176
RESID 9 (F): N 118.514 118.514 114.566 3.948
RESID 9 (F): HA 4.955 4.955 4.125 0.830
RESID 9 (F): C 175.936 175.936 173.741 2.195
RESID 9 (F): CA 55.393 55.393 57.594 -2.201
RESID 9 (F): CB 40.366 40.366 37.319 3.047
RESID 9 (F): H 7.995 7.995 7.741 0.254
RESID 10 (S): N 119.578 119.578 118.326 1.252
RESID 10 (S): HA 4.571 4.571 4.659 -0.088
RESID 10 (S): C 174.977 174.977 175.856 -0.879
RESID 10 (S): CA 56.762 56.762 55.833 0.929
RESID 10 (S): CB 65.096 65.096 65.264 -0.168
RESID 10 (S): H 9.115 9.115 8.120 0.995
RESID 11 (E): N 121.401 121.401 122.211 -0.810
RESID 11 (E): HA 4.020 4.020 3.984 0.036
RESID 11 (E): C 178.918 178.918 178.180 0.738
RESID 11 (E): CA 59.612 59.612 59.749 -0.138
RESID 11 (E): CB 28.450 28.450 29.218 -0.768
RESID 11 (E): H 9.034 9.034 9.111 -0.077
RESID 12 (E): N 117.977 117.977 120.412 -2.435
RESID 12 (E): HA 3.993 3.993 3.972 0.021
RESID 12 (E): C 179.489 179.489 178.965 0.524
RESID 12 (E): CA 59.448 59.448 59.542 -0.094
RESID 12 (E): CB 28.574 28.574 29.359 -0.785
RESID 12 (E): H 8.554 8.554 8.149 0.405
RESID 13 (Q): N 119.707 119.707 117.889 1.818
RESID 13 (Q): HA 3.805 3.805 4.130 -0.325
RESID 13 (Q): C 177.230 177.230 178.748 -1.518
RESID 13 (Q): CA 58.867 58.867 58.101 0.766
RESID 13 (Q): CB 27.840 27.840 28.401 -0.561
RESID 13 (Q): H 7.781 7.781 7.738 0.043
RESID 14 (K): N 118.090 118.090 120.347 -2.257
RESID 14 (K): HA 3.295 3.295 3.443 -0.148
RESID 14 (K): C 178.112 178.112 178.524 -0.412
RESID 14 (K): CA 60.137 60.137 59.643 0.494
RESID 14 (K): CB 32.002 32.002 31.175 0.826
RESID 14 (K): H 8.225 8.225 8.547 -0.322
RESID 15 (K): N 117.469 117.469 119.233 -1.764
RESID 15 (K): HA 4.067 4.067 3.897 0.170
RESID 15 (K): C 178.895 178.895 178.686 0.209
RESID 15 (K): CA 58.979 58.979 59.596 -0.617
RESID 15 (K): CB 32.140 32.140 32.098 0.042
RESID 15 (K): H 7.782 7.782 8.129 -0.347
RESID 16 (A): N 121.158 121.158 121.800 -0.642
RESID 16 (A): HA 4.109 4.109 4.197 -0.088
RESID 16 (A): C 179.645 179.645 180.202 -0.557
RESID 16 (A): CA 54.699 54.699 54.902 -0.203
RESID 16 (A): CB 18.931 18.931 18.213 0.718
RESID 16 (A): H 7.624 7.624 7.755 -0.131
RESID 17 (L): N 119.559 119.559 117.917 1.642
RESID 17 (L): HA 3.569 3.569 4.192 -0.623
RESID 17 (L): C 178.076 178.076 178.954 -0.878
RESID 17 (L): CA 57.555 57.555 58.590 -1.036
RESID 17 (L): CB 38.604 38.604 41.720 -3.116
RESID 17 (L): H 8.106 8.106 7.874 0.232
RESID 18 (D): N 119.158 119.158 119.379 -0.221
RESID 18 (D): HA 4.530 4.530 4.595 -0.065
RESID 18 (D): C 178.373 178.373 178.896 -0.523
RESID 18 (D): CA 57.560 57.560 57.290 0.270
RESID 18 (D): CB 40.147 40.147 41.658 -1.512
RESID 18 (D): H 7.793 7.793 8.308 -0.515
RESID 19 (L): N 118.661 118.661 120.504 -1.843
RESID 19 (L): HA 4.282 4.282 4.293 -0.011
RESID 19 (L): C 179.010 179.010 178.229 0.781
RESID 19 (L): CA 58.028 58.028 56.414 1.614
RESID 19 (L): CB 41.953 41.953 41.494 0.459
RESID 19 (L): H 7.760 7.760 8.550 -0.790
RESID 20 (A): HA 4.034 4.034 4.558 -0.524
RESID 20 (A): C 178.016 178.016 178.011 0.005
RESID 20 (A): CA 55.402 55.402 52.514 2.889
RESID 20 (A): CB 18.754 18.754 18.985 -0.231
RESID 20 (A): H 7.010 7.010 7.526 -0.516
RESID 21 (F): N 119.009 119.009 121.061 -2.052
RESID 21 (F): HA 4.698 4.698 4.524 0.174
RESID 21 (F): C 175.561 175.561 174.739 0.822
RESID 21 (F): CA 56.915 56.915 58.714 -1.799
RESID 21 (F): H 8.579 8.579 7.907 0.673
RESID 23 (F): N 115.672 115.672 119.106 -3.434
RESID 23 (F): HA 4.355 4.355 4.026 0.329
RESID 24 (D): N 119.725 119.725 121.611 -1.886
RESID 24 (D): HA 4.945 4.945 4.121 0.824
RESID 24 (D): C 175.424 175.424 176.170 -0.746
RESID 24 (D): CA 55.794 55.794 55.620 0.174
RESID 24 (D): CB 29.988 29.988 40.543 -10.555
RESID 24 (D): H 8.286 8.286 8.198 0.088
RESID 25 (R): N 124.145 124.145 119.781 4.364
RESID 25 (R): HA 4.261 4.261 4.042 0.219
RESID 25 (R): C 175.296 175.296 174.180 1.116
RESID 25 (R): CA 56.053 56.053 55.510 0.543
RESID 25 (R): CB 32.743 32.743 31.611 1.131
RESID 25 (R): H 8.398 8.398 7.302 1.096
RESID 26 (R): N 122.273 122.273 118.309 3.964
RESID 26 (R): HA 4.404 4.404 4.428 -0.024
RESID 26 (R): C 174.287 174.287 174.530 -0.243
RESID 26 (R): CA 53.127 53.127 54.327 -1.200
RESID 26 (R): CB 31.506 31.506 32.526 -1.020
RESID 26 (R): H 8.110 8.110 8.144 -0.034
RESID 27 (L): N 123.602 123.602 126.937 -3.335
RESID 27 (L): HA 4.428 4.428 4.122 0.306
RESID 27 (L): C 176.021 176.021 175.359 0.662
RESID 27 (L): CA 54.345 54.345 56.129 -1.784
RESID 27 (L): CB 40.002 40.002 40.429 -0.427
RESID 27 (L): H 8.506 8.506 8.849 -0.343
RESID 28 (T): N 117.302 117.302 114.387 2.915
RESID 28 (T): HA 4.688 4.688 4.732 -0.044
RESID 28 (T): C 173.074 173.074 173.129 -0.055
RESID 28 (T): CA 59.395 59.395 59.564 -0.169
RESID 28 (T): CB 68.448 68.448 69.572 -1.124
RESID 28 (T): H 7.542 7.542 7.513 0.029
RESID 29 (P): HA 4.123 4.123 4.237 -0.114
RESID 29 (P): C 179.121 179.121 178.592 0.529
RESID 29 (P): CA 65.848 65.848 66.046 -0.198
RESID 29 (P): CB 31.539 31.539 31.873 -0.334
RESID 30 (E): N 116.125 116.125 118.034 -1.909
RESID 30 (E): HA 4.140 4.140 4.205 -0.065
RESID 30 (E): CA 60.175 60.175 59.660 0.515
RESID 30 (E): CB 28.432 28.432 29.110 -0.678
RESID 30 (E): H 9.126 9.126 7.863 1.263
RESID 31 (W): N 124.774 124.774 121.293 3.481
RESID 31 (W): HA 4.654 4.654 4.297 0.357
RESID 31 (W): C 176.957 176.957 178.285 -1.328
RESID 31 (W): CA 56.284 56.284 59.374 -3.090
RESID 31 (W): CB 30.397 30.397 30.225 0.172
RESID 31 (W): H 7.900 7.900 7.540 0.360
RESID 32 (R): N 118.306 118.306 117.812 0.494
RESID 32 (R): HA 3.503 3.503 3.728 -0.225
RESID 32 (R): C 177.825 177.825 178.403 -0.578
RESID 32 (R): CA 59.947 59.947 60.680 -0.733
RESID 32 (R): CB 30.754 30.754 29.994 0.760
RESID 32 (R): H 8.629 8.629 8.802 -0.173
RESID 33 (R): N 118.366 118.366 119.082 -0.716
RESID 33 (R): HA 3.942 3.942 4.140 -0.198
RESID 33 (R): C 178.329 178.329 179.169 -0.840
RESID 33 (R): CA 59.220 59.220 58.425 0.795
RESID 33 (R): CB 29.737 29.737 29.213 0.524
RESID 33 (R): H 8.164 8.164 7.498 0.666
RESID 34 (Y): N 120.565 120.565 122.431 -1.866
RESID 34 (Y): HA 4.087 4.087 4.075 0.012
RESID 34 (Y): C 177.395 177.395 177.001 0.394
RESID 34 (Y): CA 61.817 61.817 61.315 0.502
RESID 34 (Y): CB 38.026 38.026 38.420 -0.394
RESID 34 (Y): H 7.983 7.983 7.559 0.424
RESID 35 (L): N 118.260 118.260 117.731 0.529
RESID 35 (L): HA 3.430 3.430 3.560 -0.130
RESID 35 (L): C 178.458 178.458 179.349 -0.891
RESID 35 (L): CA 57.288 57.288 57.641 -0.353
RESID 35 (L): CB 42.089 42.089 41.400 0.689
RESID 35 (L): H 8.376 8.376 8.105 0.271
RESID 36 (S): N 113.787 113.787 115.572 -1.785
RESID 36 (S): HA 4.069 4.069 4.165 -0.096
RESID 36 (S): C 178.481 178.481 176.899 1.582
RESID 36 (S): CA 60.901 60.901 61.255 -0.354
RESID 36 (S): CB 63.222 63.222 62.623 0.599
RESID 36 (S): H 7.860 7.860 8.375 -0.515
RESID 37 (Q): N 119.515 119.515 121.854 -2.339
RESID 37 (Q): HA 4.225 4.225 4.040 0.185
RESID 37 (Q): C 174.789 174.789 177.565 -2.776
RESID 37 (Q): CA 55.821 55.821 57.837 -2.016
RESID 37 (Q): CB 29.728 29.728 28.516 1.212
RESID 37 (Q): H 7.744 7.744 7.630 0.114
RESID 38 (R): N 126.791 126.791 115.737 11.054
RESID 38 (R): HA 4.101 4.101 4.377 -0.276
RESID 38 (R): C 180.785 180.785 177.380 3.405
RESID 38 (R): CA 57.062 57.062 55.925 1.137
RESID 38 (R): CB 29.668 29.668 31.016 -1.348
RESID 38 (R): H 7.795 7.795 7.787 0.008
RESID 39 (L): N 113.908 113.908 120.808 -6.900
RESID 39 (L): HA 4.331 4.331 4.520 -0.189
RESID 39 (L): C 177.373 177.373 177.286 0.087
RESID 39 (L): CA 54.274 54.274 54.507 -0.233
RESID 39 (L): CB 42.469 42.469 43.653 -1.184
RESID 39 (L): H 8.080 8.080 7.815 0.265
RESID 40 (G): N 109.188 109.188 108.115 1.073
RESID 40 (G): C 174.050 174.050 173.041 1.009
RESID 40 (G): CA 46.540 46.540 46.069 0.471
RESID 40 (G): H 7.597 7.597 8.359 -0.762
RESID 41 (L): N 118.237 118.237 113.477 4.760
RESID 41 (L): HA 4.678 4.678 4.794 -0.116
RESID 41 (L): C 175.741 175.741 174.703 1.038
RESID 41 (L): CA 51.977 51.977 52.660 -0.683
RESID 41 (L): CB 46.181 46.181 43.868 2.313
RESID 41 (L): H 7.118 7.118 7.167 -0.049
RESID 42 (N): N 119.260 119.260 119.259 0.001
RESID 42 (N): HA 4.712 4.712 4.573 0.139
RESID 42 (N): C 176.294 176.294 176.472 -0.178
RESID 42 (N): CA 52.300 52.300 52.421 -0.121
RESID 42 (N): CB 38.684 38.684 39.632 -0.948
RESID 42 (N): H 8.877 8.877 8.775 0.102
RESID 43 (E): N 120.734 120.734 119.425 1.309
RESID 43 (E): HA 3.656 3.656 3.896 -0.240
RESID 43 (E): C 178.035 178.035 177.851 0.184
RESID 43 (E): CA 61.358 61.358 59.948 1.410
RESID 43 (E): CB 29.466 29.466 29.387 0.078
RESID 43 (E): H 8.953 8.953 8.865 0.088
RESID 44 (E): N 119.055 119.055 118.212 0.843
RESID 44 (E): HA 4.111 4.111 4.138 -0.027
RESID 44 (E): C 179.071 179.071 179.093 -0.022
RESID 44 (E): CA 59.336 59.336 59.347 -0.011
RESID 44 (E): CB 28.181 28.181 28.905 -0.724
RESID 44 (E): H 8.577 8.577 8.727 -0.150
RESID 45 (Q): N 118.627 118.627 118.195 0.432
RESID 45 (Q): HA 4.109 4.109 4.536 -0.427
RESID 45 (Q): C 178.782 178.782 178.740 0.042
RESID 45 (Q): CA 58.887 58.887 57.787 1.100
RESID 45 (Q): CB 29.344 29.344 28.608 0.736
RESID 45 (Q): H 7.941 7.941 7.894 0.047
RESID 46 (I): N 118.838 118.838 120.515 -1.677
RESID 46 (I): HA 3.640 3.640 3.786 -0.146
RESID 46 (I): C 177.392 177.392 178.421 -1.029
RESID 46 (I): CA 64.251 64.251 64.600 -0.349
RESID 46 (I): CB 36.949 36.949 36.694 0.255
RESID 46 (I): H 7.473 7.473 7.902 -0.429
RESID 47 (E): N 119.007 119.007 119.836 -0.829
RESID 47 (E): HA 3.855 3.855 4.080 -0.225
RESID 47 (E): C 178.674 178.674 179.231 -0.557
RESID 47 (E): CA 59.641 59.641 59.509 0.132
RESID 47 (E): CB 28.924 28.924 29.329 -0.405
RESID 47 (E): H 8.169 8.169 7.946 0.223
RESID 48 (R): N 118.349 118.349 121.074 -2.725
RESID 48 (R): HA 4.024 4.024 4.212 -0.188
RESID 48 (R): C 178.682 178.682 178.516 0.166
RESID 48 (R): CA 59.590 59.590 59.498 0.092
RESID 48 (R): CB 29.969 29.969 30.050 -0.081
RESID 48 (R): H 8.299 8.299 8.090 0.209
RESID 49 (W): N 120.853 120.853 120.431 0.422
RESID 49 (W): HA 3.976 3.976 4.303 -0.327
RESID 49 (W): C 178.736 178.736 177.830 0.906
RESID 49 (W): CA 61.963 61.963 59.334 2.629
RESID 49 (W): CB 29.001 29.001 29.240 -0.239
RESID 49 (W): H 8.265 8.265 8.099 0.166
RESID 50 (F): N 120.046 120.046 121.180 -1.134
RESID 50 (F): HA 4.016 4.016 4.151 -0.135
RESID 50 (F): C 177.941 177.941 177.309 0.632
RESID 50 (F): CA 62.076 62.076 62.683 -0.607
RESID 50 (F): CB 38.790 38.790 39.094 -0.304
RESID 50 (F): H 8.919 8.919 7.918 1.001
RESID 51 (R): N 117.863 117.863 118.300 -0.437
RESID 51 (R): HA 4.137 4.137 4.120 0.017
RESID 51 (R): C 179.065 179.065 178.444 0.621
RESID 51 (R): CA 58.977 58.977 59.037 -0.060
RESID 51 (R): CB 29.601 29.601 29.738 -0.137
RESID 51 (R): H 8.382 8.382 8.692 -0.310
RESID 52 (R): N 119.300 119.300 119.671 -0.371
RESID 52 (R): HA 3.949 3.949 4.013 -0.064
RESID 52 (R): C 178.452 178.452 178.328 0.124
RESID 52 (R): CA 58.404 58.404 58.563 -0.159
RESID 52 (R): CB 29.139 29.139 29.297 -0.158
RESID 52 (R): H 7.753 7.753 8.348 -0.595
RESID 53 (K): N 121.061 121.061 119.040 2.021
RESID 53 (K): HA 3.462 3.462 3.425 0.037
RESID 53 (K): C 178.518 178.518 177.982 0.536
RESID 53 (K): CA 57.235 57.235 59.193 -1.958
RESID 53 (K): CB 30.299 30.299 31.756 -1.457
RESID 53 (K): H 7.725 7.725 8.020 -0.295
RESID 54 (E): N 117.038 117.038 118.590 -1.552
RESID 54 (E): HA 4.013 4.013 4.231 -0.218
RESID 54 (E): C 178.377 178.377 179.716 -1.339
RESID 54 (E): CA 58.478 58.478 58.566 -0.088
RESID 54 (E): CB 28.780 28.780 29.516 -0.736
RESID 54 (E): H 8.017 8.017 7.662 0.355
RESID 55 (Q): N 117.416 117.416 119.041 -1.625
RESID 55 (Q): HA 4.066 4.066 4.096 -0.030
RESID 55 (Q): C 177.422 177.422 178.815 -1.393
RESID 55 (Q): CA 57.349 57.349 58.210 -0.861
RESID 55 (Q): CB 28.325 28.325 27.959 0.366
RESID 55 (Q): H 7.567 7.567 8.747 -1.180
RESID 56 (Q): N 118.686 118.686 118.359 0.327
RESID 56 (Q): HA 3.988 3.988 4.121 -0.133
RESID 56 (Q): C 177.429 177.429 177.887 -0.458
RESID 56 (Q): CA 57.106 57.106 58.358 -1.252
RESID 56 (Q): CB 28.433 28.433 28.841 -0.408
RESID 56 (Q): H 7.767 7.767 8.163 -0.396
RESID 57 (I): N 117.370 117.370 116.235 1.135
RESID 57 (I): HA 4.095 4.095 4.322 -0.227
RESID 57 (I): C 177.112 177.112 176.553 0.559
RESID 57 (I): CA 61.911 61.911 61.636 0.275
RESID 57 (I): CB 38.074 38.074 40.468 -2.394
RESID 57 (I): H 7.794 7.794 7.603 0.191
RESID 58 (G): N 110.313 110.313 105.877 4.436
RESID 58 (G): C 174.218 174.218 174.593 -0.375
RESID 58 (G): CA 45.456 45.456 44.866 0.590
RESID 58 (G): H 7.969 7.969 8.209 -0.240
RESID 59 (W): N 120.682 120.682 119.562 1.120
RESID 59 (W): HA 4.697 4.697 4.029 0.668
RESID 59 (W): C 176.145 176.145 175.796 0.349
RESID 59 (W): CA 56.824 56.824 60.401 -3.578
RESID 59 (W): CB 29.329 29.329 28.424 0.905
RESID 59 (W): H 7.906 7.906 8.822 -0.916
RESID 60 (S): N 116.397 116.397 115.336 1.061
RESID 60 (S): HA 4.319 4.319 3.806 0.513
RESID 60 (S): C 173.518 173.518 173.345 0.173
RESID 60 (S): CA 57.965 57.965 60.200 -2.235
RESID 60 (S): CB 63.521 63.521 62.736 0.785
RESID 60 (S): H 7.942 7.942 8.369 -0.427
RESID 61 (H): N 119.966 119.966 113.617 6.349
RESID 61 (H): HA 4.847 4.847 4.403 0.444
RESID 61 (H): CA 53.092 53.092 55.074 -1.982
RESID 61 (H): CB 28.289 28.289 26.658 1.631
RESID 61 (H): H 8.113 8.113 8.165 -0.052
RESID 62 (P): HA 4.329 4.329 4.590 -0.261
RESID 62 (P): C 176.637 176.637 177.157 -0.520
RESID 62 (P): CA 62.974 62.974 62.797 0.177
RESID 62 (P): CB 31.745 31.745 31.628 0.117
RESID 63 (Q): N 120.593 120.593 119.379 1.214
RESID 63 (Q): HA 4.210 4.210 4.146 0.064
RESID 63 (Q): C 175.415 175.415 176.956 -1.541
RESID 63 (Q): CA 55.754 55.754 59.578 -3.824
RESID 63 (Q): CB 29.063 29.063 28.840 0.223
RESID 63 (Q): H 8.396 8.396 8.459 -0.063
RESID 64 (F): N 120.113 120.113 113.729 6.384
RESID 64 (F): HA 4.655 4.655 4.728 -0.073
RESID 64 (F): C 175.287 175.287 177.132 -1.845
RESID 64 (F): CA 57.044 57.044 58.503 -1.459
RESID 64 (F): CB 39.216 39.216 40.953 -1.737
RESID 64 (F): H 8.060 8.060 8.185 -0.125
RESID 65 (E): N 122.245 122.245 119.685 2.560
RESID 65 (E): HA 4.293 4.293 4.279 0.014
RESID 65 (E): C 174.854 174.854 176.502 -1.648
RESID 65 (E): CA 55.907 55.907 56.652 -0.745
RESID 65 (E): CB 29.748 29.748 29.314 0.434
RESID 65 (E): H 8.184 8.184 8.745 -0.561
N HA C CA CB H
RESID 3 (K): 3.323 -0.238 -0.631 1.351 -0.487 0.712
RESID 4 (R): 0.530 0.412 -0.850 -2.311 -0.003 -0.130
RESID 5 (P): ----- -0.086 0.143 0.369 -0.620 -----
RESID 6 (R): 0.189 0.034 0.669 0.330 2.408 0.053
RESID 7 (T): 2.048 0.199 0.096 -2.365 2.060 -0.223
RESID 8 (E): 5.365 0.046 0.457 1.816 -0.471 0.176
RESID 9 (F): 3.948 0.830 2.195 -2.201 3.047 0.254
RESID 10 (S): 1.252 -0.088 -0.879 0.929 -0.168 0.995
RESID 11 (E): -0.810 0.036 0.738 -0.138 -0.768 -0.077
RESID 12 (E): -2.435 0.021 0.524 -0.094 -0.785 0.405
RESID 13 (Q): 1.818 -0.325 -1.518 0.766 -0.561 0.043
RESID 14 (K): -2.257 -0.148 -0.412 0.494 0.826 -0.322
RESID 15 (K): -1.764 0.170 0.209 -0.617 0.042 -0.347
RESID 16 (A): -0.642 -0.088 -0.557 -0.203 0.718 -0.131
RESID 17 (L): 1.642 -0.623 -0.878 -1.036 -3.116 0.232
RESID 18 (D): -0.221 -0.065 -0.523 0.270 -1.512 -0.515
RESID 19 (L): -1.843 -0.011 0.781 1.614 0.459 -0.790
RESID 20 (A): ----- -0.524 0.005 2.889 -0.231 -0.516
RESID 21 (F): -2.052 0.174 0.822 -1.799 ----- 0.673
RESID 23 (F): -3.434 0.329 ----- ----- ----- -----
RESID 24 (D): -1.886 0.824 -0.746 0.174 -10.555 0.088
RESID 25 (R): 4.364 0.219 1.116 0.543 1.131 1.096
RESID 26 (R): 3.964 -0.024 -0.243 -1.200 -1.020 -0.034
RESID 27 (L): -3.335 0.306 0.662 -1.784 -0.427 -0.343
RESID 28 (T): 2.915 -0.044 -0.055 -0.169 -1.124 0.029
RESID 29 (P): ----- -0.114 0.529 -0.198 -0.334 -----
RESID 30 (E): -1.909 -0.065 ----- 0.515 -0.678 1.263
RESID 31 (W): 3.481 0.357 -1.328 -3.090 0.172 0.360
RESID 32 (R): 0.494 -0.225 -0.578 -0.733 0.760 -0.173
RESID 33 (R): -0.716 -0.198 -0.840 0.795 0.524 0.666
RESID 34 (Y): -1.866 0.012 0.394 0.502 -0.394 0.424
RESID 35 (L): 0.529 -0.130 -0.891 -0.353 0.689 0.271
RESID 36 (S): -1.785 -0.096 1.582 -0.354 0.599 -0.515
RESID 37 (Q): -2.339 0.185 -2.776 -2.016 1.212 0.114
RESID 38 (R): 11.054 -0.276 3.405 1.137 -1.348 0.008
RESID 39 (L): -6.900 -0.189 0.087 -0.233 -1.184 0.265
RESID 40 (G): 1.073 ----- 1.009 0.471 ----- -0.762
RESID 41 (L): 4.760 -0.116 1.038 -0.683 2.313 -0.049
RESID 42 (N): 0.001 0.139 -0.178 -0.121 -0.948 0.102
RESID 43 (E): 1.309 -0.240 0.184 1.410 0.078 0.088
RESID 44 (E): 0.843 -0.027 -0.022 -0.011 -0.724 -0.150
RESID 45 (Q): 0.432 -0.427 0.042 1.100 0.736 0.047
RESID 46 (I): -1.677 -0.146 -1.029 -0.349 0.255 -0.429
RESID 47 (E): -0.829 -0.225 -0.557 0.132 -0.405 0.223
RESID 48 (R): -2.725 -0.188 0.166 0.092 -0.081 0.209
RESID 49 (W): 0.422 -0.327 0.906 2.629 -0.239 0.166
RESID 50 (F): -1.134 -0.135 0.632 -0.607 -0.304 1.001
RESID 51 (R): -0.437 0.017 0.621 -0.060 -0.137 -0.310
RESID 52 (R): -0.371 -0.064 0.124 -0.159 -0.158 -0.595
RESID 53 (K): 2.021 0.037 0.536 -1.958 -1.457 -0.295
RESID 54 (E): -1.552 -0.218 -1.339 -0.088 -0.736 0.355
RESID 55 (Q): -1.625 -0.030 -1.393 -0.861 0.366 -1.180
RESID 56 (Q): 0.327 -0.133 -0.458 -1.252 -0.408 -0.396
RESID 57 (I): 1.135 -0.227 0.559 0.275 -2.394 0.191
RESID 58 (G): 4.436 ----- -0.375 0.590 ----- -0.240
RESID 59 (W): 1.120 0.668 0.349 -3.578 0.905 -0.916
RESID 60 (S): 1.061 0.513 0.173 -2.235 0.785 -0.427
RESID 61 (H): 6.349 0.444 ----- -1.982 1.631 -0.052
RESID 62 (P): ----- -0.261 -0.520 0.177 0.117 -----
RESID 63 (Q): 1.214 0.064 -1.541 -3.824 0.223 -0.063
RESID 64 (F): 6.384 -0.073 -1.845 -1.459 -1.737 -0.125
RESID 65 (E): 2.560 0.014 -1.648 -0.745 0.434 -0.561
DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 59 Average Difference: -0.657 +/- 2.944 ppm
DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 63 Average Difference: 0.001 +/- 0.281 ppm
DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 60 Average Difference: 0.067 +/- 1.009 ppm
DATA CS_STAT_INFO CA RMS: 1.379 ppm Count: 62 Average Difference: 0.324 +/- 1.351 ppm
DATA CS_STAT_INFO CB RMS: 1.764 ppm Count: 59 Average Difference: 0.247 +/- 1.762 ppm
DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 59 Average Difference: 0.001 +/- 0.482 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 2 (E): N 124.541 124.541 122.578 1.963
RESID 2 (E): HA 4.370 4.370 4.282 0.088
RESID 2 (E): C 175.591 175.591 175.869 -0.278
RESID 2 (E): CA 55.941 55.941 56.295 -0.354
RESID 2 (E): CB 30.008 30.008 29.220 0.788
RESID 2 (E): H 8.763 8.763 8.667 0.096
RESID 3 (K): N 123.564 123.564 118.325 5.239
RESID 3 (K): HA 4.289 4.289 3.919 0.370
RESID 3 (K): C 176.040 176.040 174.331 1.709
RESID 3 (K): CA 55.997 55.997 56.757 -0.760
RESID 3 (K): CB 32.657 32.657 30.536 2.121
RESID 3 (K): H 8.455 8.455 8.193 0.262
RESID 4 (R): N 123.374 123.374 118.680 4.694
RESID 4 (R): HA 4.623 4.623 4.750 -0.127
RESID 4 (R): C 174.021 174.021 173.584 0.437
RESID 4 (R): CA 53.459 53.459 54.885 -1.425
RESID 4 (R): CB 29.919 29.919 31.175 -1.256
RESID 4 (R): H 8.294 8.294 7.544 0.750
RESID 5 (P): HA 4.418 4.418 4.677 -0.259
RESID 5 (P): C 176.696 176.696 177.196 -0.500
RESID 5 (P): CA 62.686 62.686 63.745 -1.059
RESID 5 (P): CB 31.882 31.882 32.500 -0.618
RESID 6 (R): N 121.552 121.552 119.642 1.910
RESID 6 (R): HA 4.341 4.341 4.594 -0.253
RESID 6 (R): C 176.424 176.424 174.973 1.451
RESID 6 (R): CA 56.006 56.006 54.828 1.178
RESID 6 (R): CB 30.430 30.430 28.961 1.469
RESID 6 (R): H 8.419 8.419 8.018 0.401
RESID 7 (T): N 115.248 115.248 111.752 3.496
RESID 7 (T): HA 4.324 4.324 4.196 0.128
RESID 7 (T): C 174.013 174.013 174.851 -0.838
RESID 7 (T): CA 61.136 61.136 63.193 -2.057
RESID 7 (T): CB 69.546 69.546 67.669 1.877
RESID 7 (T): H 8.074 8.074 7.730 0.344
RESID 8 (E): N 124.006 124.006 120.705 3.301
RESID 8 (E): HA 4.125 4.125 4.060 0.065
RESID 8 (E): C 175.398 175.398 175.215 0.183
RESID 8 (E): CA 56.663 56.663 54.263 2.400
RESID 8 (E): CB 30.203 30.203 30.299 -0.096
RESID 8 (E): H 8.277 8.277 7.575 0.702
RESID 9 (F): N 118.514 118.514 114.028 4.486
RESID 9 (F): HA 4.955 4.955 4.183 0.772
RESID 9 (F): C 175.936 175.936 174.287 1.649
RESID 9 (F): CA 55.393 55.393 57.492 -2.099
RESID 9 (F): CB 40.366 40.366 36.080 4.286
RESID 9 (F): H 7.995 7.995 8.107 -0.112
RESID 10 (S): N 119.578 119.578 117.165 2.413
RESID 10 (S): HA 4.571 4.571 4.272 0.299
RESID 10 (S): C 174.977 174.977 175.590 -0.613
RESID 10 (S): CA 56.762 56.762 57.631 -0.869
RESID 10 (S): CB 65.096 65.096 63.773 1.323
RESID 10 (S): H 9.115 9.115 8.794 0.321
RESID 11 (E): N 121.401 121.401 121.743 -0.342
RESID 11 (E): HA 4.020 4.020 3.905 0.115
RESID 11 (E): C 178.918 178.918 178.324 0.594
RESID 11 (E): CA 59.612 59.612 60.195 -0.583
RESID 11 (E): CB 28.450 28.450 29.500 -1.050
RESID 11 (E): H 9.034 9.034 8.826 0.208
RESID 12 (E): N 117.977 117.977 118.389 -0.412
RESID 12 (E): HA 3.993 3.993 4.032 -0.039
RESID 12 (E): C 179.489 179.489 179.666 -0.177
RESID 12 (E): CA 59.448 59.448 59.281 0.168
RESID 12 (E): CB 28.574 28.574 29.291 -0.717
RESID 12 (E): H 8.554 8.554 8.007 0.547
RESID 13 (Q): N 119.707 119.707 118.885 0.822
RESID 13 (Q): HA 3.805 3.805 4.102 -0.297
RESID 13 (Q): C 177.230 177.230 178.383 -1.153
RESID 13 (Q): CA 58.867 58.867 58.606 0.261
RESID 13 (Q): CB 27.840 27.840 28.908 -1.068
RESID 13 (Q): H 7.781 7.781 7.768 0.013
RESID 14 (K): N 118.090 118.090 120.417 -2.327
RESID 14 (K): HA 3.295 3.295 3.835 -0.540
RESID 14 (K): C 178.112 178.112 178.907 -0.795
RESID 14 (K): CA 60.137 60.137 59.515 0.622
RESID 14 (K): CB 32.002 32.002 32.012 -0.010
RESID 14 (K): H 8.225 8.225 8.314 -0.089
RESID 15 (K): N 117.469 117.469 118.933 -1.464
RESID 15 (K): HA 4.067 4.067 3.913 0.154
RESID 15 (K): C 178.895 178.895 178.746 0.149
RESID 15 (K): CA 58.979 58.979 60.245 -1.266
RESID 15 (K): CB 32.140 32.140 31.771 0.368
RESID 15 (K): H 7.782 7.782 8.000 -0.218
RESID 16 (A): N 121.158 121.158 121.697 -0.539
RESID 16 (A): HA 4.109 4.109 4.181 -0.072
RESID 16 (A): C 179.645 179.645 180.003 -0.358
RESID 16 (A): CA 54.699 54.699 54.879 -0.180
RESID 16 (A): CB 18.931 18.931 18.235 0.696
RESID 16 (A): H 7.624 7.624 7.525 0.099
RESID 17 (L): N 119.559 119.559 118.417 1.142
RESID 17 (L): HA 3.569 3.569 4.195 -0.626
RESID 17 (L): C 178.076 178.076 178.851 -0.775
RESID 17 (L): CA 57.555 57.555 58.937 -1.381
RESID 17 (L): CB 38.604 38.604 41.762 -3.158
RESID 17 (L): H 8.106 8.106 7.851 0.255
RESID 18 (D): N 119.158 119.158 119.832 -0.674
RESID 18 (D): HA 4.530 4.530 4.203 0.327
RESID 18 (D): C 178.373 178.373 179.277 -0.904
RESID 18 (D): CA 57.560 57.560 57.563 -0.003
RESID 18 (D): CB 40.147 40.147 41.128 -0.981
RESID 18 (D): H 7.793 7.793 8.348 -0.555
RESID 19 (L): N 118.661 118.661 120.469 -1.808
RESID 19 (L): HA 4.282 4.282 4.065 0.217
RESID 19 (L): C 179.010 179.010 177.481 1.529
RESID 19 (L): CA 58.028 58.028 57.649 0.379
RESID 19 (L): CB 41.953 41.953 41.845 0.108
RESID 19 (L): H 7.760 7.760 8.149 -0.389
RESID 20 (A): HA 4.034 4.034 4.257 -0.223
RESID 20 (A): C 178.016 178.016 177.910 0.106
RESID 20 (A): CA 55.402 55.402 52.840 2.562
RESID 20 (A): CB 18.754 18.754 19.615 -0.861
RESID 20 (A): H 7.010 7.010 7.181 -0.171
RESID 21 (F): N 119.009 119.009 117.997 1.012
RESID 21 (F): HA 4.698 4.698 2.758 1.940
RESID 21 (F): C 175.561 175.561 173.337 2.224
RESID 21 (F): CA 56.915 56.915 58.773 -1.859
RESID 21 (F): H 8.579 8.579 7.779 0.800
RESID 23 (F): N 115.672 115.672 122.081 -6.409
RESID 23 (F): HA 4.355 4.355 4.969 -0.614
RESID 24 (D): N 119.725 119.725 122.433 -2.708
RESID 24 (D): HA 4.945 4.945 4.580 0.365
RESID 24 (D): C 175.424 175.424 175.017 0.407
RESID 24 (D): CA 55.794 55.794 53.746 2.048
RESID 24 (D): CB 29.988 29.988 41.873 -11.885
RESID 24 (D): H 8.286 8.286 7.965 0.321
RESID 25 (R): N 124.145 124.145 117.724 6.421
RESID 25 (R): HA 4.261 4.261 2.287 1.974
RESID 25 (R): C 175.296 175.296 173.813 1.483
RESID 25 (R): CA 56.053 56.053 56.765 -0.712
RESID 25 (R): CB 32.743 32.743 27.341 5.402
RESID 25 (R): H 8.398 8.398 8.244 0.154
RESID 26 (R): N 122.273 122.273 112.712 9.561
RESID 26 (R): HA 4.404 4.404 4.656 -0.252
RESID 26 (R): C 174.287 174.287 175.867 -1.580
RESID 26 (R): CA 53.127 53.127 54.421 -1.294
RESID 26 (R): CB 31.506 31.506 32.944 -1.438
RESID 26 (R): H 8.110 8.110 7.437 0.673
RESID 27 (L): N 123.602 123.602 118.807 4.795
RESID 27 (L): HA 4.428 4.428 3.741 0.687
RESID 27 (L): C 176.021 176.021 175.710 0.311
RESID 27 (L): CA 54.345 54.345 57.111 -2.766
RESID 27 (L): CB 40.002 40.002 40.889 -0.887
RESID 27 (L): H 8.506 8.506 9.051 -0.545
RESID 28 (T): N 117.302 117.302 112.244 5.058
RESID 28 (T): HA 4.688 4.688 4.501 0.187
RESID 28 (T): C 173.074 173.074 173.639 -0.565
RESID 28 (T): CA 59.395 59.395 61.756 -2.361
RESID 28 (T): CB 68.448 68.448 68.785 -0.337
RESID 28 (T): H 7.542 7.542 7.831 -0.289
RESID 29 (P): HA 4.123 4.123 4.077 0.046
RESID 29 (P): C 179.121 179.121 179.012 0.109
RESID 29 (P): CA 65.848 65.848 66.600 -0.752
RESID 29 (P): CB 31.539 31.539 31.820 -0.281
RESID 30 (E): N 116.125 116.125 115.839 0.286
RESID 30 (E): HA 4.140 4.140 4.037 0.103
RESID 30 (E): CA 60.175 60.175 58.852 1.323
RESID 30 (E): CB 28.432 28.432 28.980 -0.548
RESID 30 (E): H 9.126 9.126 8.838 0.288
RESID 31 (W): N 124.774 124.774 119.304 5.470
RESID 31 (W): HA 4.654 4.654 4.874 -0.220
RESID 31 (W): C 176.957 176.957 177.991 -1.034
RESID 31 (W): CA 56.284 56.284 59.178 -2.893
RESID 31 (W): CB 30.397 30.397 30.264 0.133
RESID 31 (W): H 7.900 7.900 8.160 -0.260
RESID 32 (R): N 118.306 118.306 122.003 -3.697
RESID 32 (R): HA 3.503 3.503 3.894 -0.391
RESID 32 (R): C 177.825 177.825 178.053 -0.228
RESID 32 (R): CA 59.947 59.947 60.733 -0.786
RESID 32 (R): CB 30.754 30.754 30.271 0.482
RESID 32 (R): H 8.629 8.629 9.098 -0.469
RESID 33 (R): N 118.366 118.366 117.293 1.073
RESID 33 (R): HA 3.942 3.942 4.189 -0.247
RESID 33 (R): C 178.329 178.329 178.440 -0.111
RESID 33 (R): CA 59.220 59.220 58.858 0.362
RESID 33 (R): CB 29.737 29.737 29.383 0.354
RESID 33 (R): H 8.164 8.164 7.541 0.623
RESID 34 (Y): N 120.565 120.565 122.138 -1.573
RESID 34 (Y): HA 4.087 4.087 4.129 -0.042
RESID 34 (Y): C 177.395 177.395 177.483 -0.088
RESID 34 (Y): CA 61.817 61.817 61.183 0.634
RESID 34 (Y): CB 38.026 38.026 38.401 -0.374
RESID 34 (Y): H 7.983 7.983 7.450 0.533
RESID 35 (L): N 118.260 118.260 118.484 -0.224
RESID 35 (L): HA 3.430 3.430 3.898 -0.468
RESID 35 (L): C 178.458 178.458 178.971 -0.513
RESID 35 (L): CA 57.288 57.288 58.114 -0.826
RESID 35 (L): CB 42.089 42.089 41.769 0.320
RESID 35 (L): H 8.376 8.376 8.717 -0.341
RESID 36 (S): N 113.787 113.787 113.739 0.048
RESID 36 (S): HA 4.069 4.069 4.164 -0.095
RESID 36 (S): C 178.481 178.481 176.983 1.498
RESID 36 (S): CA 60.901 60.901 60.636 0.265
RESID 36 (S): CB 63.222 63.222 63.122 0.100
RESID 36 (S): H 7.860 7.860 7.878 -0.018
RESID 37 (Q): N 119.515 119.515 120.893 -1.378
RESID 37 (Q): HA 4.225 4.225 4.090 0.135
RESID 37 (Q): C 174.789 174.789 177.121 -2.332
RESID 37 (Q): CA 55.821 55.821 58.200 -2.379
RESID 37 (Q): CB 29.728 29.728 28.689 1.039
RESID 37 (Q): H 7.744 7.744 8.042 -0.298
RESID 38 (R): N 126.791 126.791 116.013 10.778
RESID 38 (R): HA 4.101 4.101 4.367 -0.266
RESID 38 (R): C 180.785 180.785 177.574 3.211
RESID 38 (R): CA 57.062 57.062 56.166 0.896
RESID 38 (R): CB 29.668 29.668 31.349 -1.681
RESID 38 (R): H 7.795 7.795 7.735 0.060
RESID 39 (L): N 113.908 113.908 119.730 -5.822
RESID 39 (L): HA 4.331 4.331 4.168 0.163
RESID 39 (L): C 177.373 177.373 176.839 0.534
RESID 39 (L): CA 54.274 54.274 55.334 -1.060
RESID 39 (L): CB 42.469 42.469 42.298 0.171
RESID 39 (L): H 8.080 8.080 8.064 0.016
RESID 40 (G): N 109.188 109.188 105.743 3.445
RESID 40 (G): C 174.050 174.050 173.122 0.928
RESID 40 (G): CA 46.540 46.540 45.479 1.061
RESID 40 (G): H 7.597 7.597 7.723 -0.126
RESID 41 (L): N 118.237 118.237 112.548 5.689
RESID 41 (L): HA 4.678 4.678 4.793 -0.116
RESID 41 (L): C 175.741 175.741 174.571 1.170
RESID 41 (L): CA 51.977 51.977 52.604 -0.627
RESID 41 (L): CB 46.181 46.181 43.621 2.559
RESID 41 (L): H 7.118 7.118 7.213 -0.095
RESID 42 (N): N 119.260 119.260 117.741 1.519
RESID 42 (N): HA 4.712 4.712 4.756 -0.044
RESID 42 (N): C 176.294 176.294 176.440 -0.146
RESID 42 (N): CA 52.300 52.300 52.840 -0.540
RESID 42 (N): CB 38.684 38.684 39.605 -0.921
RESID 42 (N): H 8.877 8.877 8.566 0.311
RESID 43 (E): N 120.734 120.734 120.203 0.531
RESID 43 (E): HA 3.656 3.656 3.917 -0.261
RESID 43 (E): C 178.035 178.035 177.835 0.200
RESID 43 (E): CA 61.358 61.358 60.399 0.959
RESID 43 (E): CB 29.466 29.466 29.445 0.021
RESID 43 (E): H 8.953 8.953 9.023 -0.070
RESID 44 (E): N 119.055 119.055 118.332 0.723
RESID 44 (E): HA 4.111 4.111 4.103 0.008
RESID 44 (E): C 179.071 179.071 178.704 0.367
RESID 44 (E): CA 59.336 59.336 59.039 0.297
RESID 44 (E): CB 28.181 28.181 29.280 -1.099
RESID 44 (E): H 8.577 8.577 8.644 -0.067
RESID 45 (Q): N 118.627 118.627 118.536 0.091
RESID 45 (Q): HA 4.109 4.109 4.471 -0.362
RESID 45 (Q): C 178.782 178.782 178.721 0.061
RESID 45 (Q): CA 58.887 58.887 58.431 0.456
RESID 45 (Q): CB 29.344 29.344 28.612 0.732
RESID 45 (Q): H 7.941 7.941 7.881 0.060
RESID 46 (I): N 118.838 118.838 120.430 -1.592
RESID 46 (I): HA 3.640 3.640 3.693 -0.053
RESID 46 (I): C 177.392 177.392 177.955 -0.563
RESID 46 (I): CA 64.251 64.251 64.559 -0.308
RESID 46 (I): CB 36.949 36.949 36.751 0.198
RESID 46 (I): H 7.473 7.473 7.512 -0.039
RESID 47 (E): N 119.007 119.007 119.819 -0.812
RESID 47 (E): HA 3.855 3.855 3.823 0.032
RESID 47 (E): C 178.674 178.674 179.241 -0.567
RESID 47 (E): CA 59.641 59.641 59.642 -0.001
RESID 47 (E): CB 28.924 28.924 29.203 -0.279
RESID 47 (E): H 8.169 8.169 7.698 0.471
RESID 48 (R): N 118.349 118.349 120.553 -2.204
RESID 48 (R): HA 4.024 4.024 4.164 -0.140
RESID 48 (R): C 178.682 178.682 178.228 0.454
RESID 48 (R): CA 59.590 59.590 59.413 0.178
RESID 48 (R): CB 29.969 29.969 29.876 0.093
RESID 48 (R): H 8.299 8.299 8.046 0.253
RESID 49 (W): N 120.853 120.853 120.669 0.184
RESID 49 (W): HA 3.976 3.976 4.098 -0.122
RESID 49 (W): C 178.736 178.736 178.559 0.177
RESID 49 (W): CA 61.963 61.963 59.738 2.225
RESID 49 (W): CB 29.001 29.001 29.147 -0.146
RESID 49 (W): H 8.265 8.265 7.868 0.397
RESID 50 (F): N 120.046 120.046 117.870 2.176
RESID 50 (F): HA 4.016 4.016 4.031 -0.015
RESID 50 (F): C 177.941 177.941 178.072 -0.131
RESID 50 (F): CA 62.076 62.076 61.910 0.166
RESID 50 (F): CB 38.790 38.790 38.011 0.778
RESID 50 (F): H 8.919 8.919 8.064 0.855
RESID 51 (R): N 117.863 117.863 119.923 -2.060
RESID 51 (R): HA 4.137 4.137 4.078 0.059
RESID 51 (R): C 179.065 179.065 178.485 0.580
RESID 51 (R): CA 58.977 58.977 58.478 0.499
RESID 51 (R): CB 29.601 29.601 29.822 -0.221
RESID 51 (R): H 8.382 8.382 8.601 -0.219
RESID 52 (R): N 119.300 119.300 119.439 -0.139
RESID 52 (R): HA 3.949 3.949 3.976 -0.027
RESID 52 (R): C 178.452 178.452 178.860 -0.408
RESID 52 (R): CA 58.404 58.404 58.693 -0.289
RESID 52 (R): CB 29.139 29.139 29.176 -0.037
RESID 52 (R): H 7.753 7.753 8.672 -0.919
RESID 53 (K): N 121.061 121.061 117.510 3.551
RESID 53 (K): HA 3.462 3.462 3.379 0.083
RESID 53 (K): C 178.518 178.518 178.477 0.041
RESID 53 (K): CA 57.235 57.235 59.287 -2.052
RESID 53 (K): CB 30.299 30.299 31.354 -1.055
RESID 53 (K): H 7.725 7.725 8.094 -0.369
RESID 54 (E): N 117.038 117.038 117.786 -0.748
RESID 54 (E): HA 4.013 4.013 4.249 -0.236
RESID 54 (E): C 178.377 178.377 179.221 -0.844
RESID 54 (E): CA 58.478 58.478 58.601 -0.123
RESID 54 (E): CB 28.780 28.780 29.526 -0.746
RESID 54 (E): H 8.017 8.017 7.620 0.397
RESID 55 (Q): N 117.416 117.416 121.048 -3.632
RESID 55 (Q): HA 4.066 4.066 4.019 0.047
RESID 55 (Q): C 177.422 177.422 178.502 -1.080
RESID 55 (Q): CA 57.349 57.349 58.448 -1.099
RESID 55 (Q): CB 28.325 28.325 27.966 0.359
RESID 55 (Q): H 7.567 7.567 8.443 -0.876
RESID 56 (Q): N 118.686 118.686 118.783 -0.097
RESID 56 (Q): HA 3.988 3.988 4.111 -0.123
RESID 56 (Q): C 177.429 177.429 177.972 -0.543
RESID 56 (Q): CA 57.106 57.106 58.304 -1.198
RESID 56 (Q): CB 28.433 28.433 28.726 -0.293
RESID 56 (Q): H 7.767 7.767 8.122 -0.355
RESID 57 (I): N 117.370 117.370 115.641 1.729
RESID 57 (I): HA 4.095 4.095 4.349 -0.254
RESID 57 (I): C 177.112 177.112 176.724 0.388
RESID 57 (I): CA 61.911 61.911 61.200 0.711
RESID 57 (I): CB 38.074 38.074 40.551 -2.477
RESID 57 (I): H 7.794 7.794 7.657 0.137
RESID 58 (G): N 110.313 110.313 106.004 4.309
RESID 58 (G): C 174.218 174.218 174.669 -0.451
RESID 58 (G): CA 45.456 45.456 44.923 0.533
RESID 58 (G): H 7.969 7.969 8.037 -0.068
RESID 59 (W): N 120.682 120.682 119.691 0.991
RESID 59 (W): HA 4.697 4.697 4.176 0.521
RESID 59 (W): C 176.145 176.145 175.808 0.337
RESID 59 (W): CA 56.824 56.824 59.894 -3.070
RESID 59 (W): CB 29.329 29.329 28.441 0.888
RESID 59 (W): H 7.906 7.906 8.752 -0.846
RESID 60 (S): N 116.397 116.397 116.648 -0.251
RESID 60 (S): HA 4.319 4.319 3.938 0.381
RESID 60 (S): C 173.518 173.518 173.910 -0.392
RESID 60 (S): CA 57.965 57.965 59.897 -1.932
RESID 60 (S): CB 63.521 63.521 62.928 0.593
RESID 60 (S): H 7.942 7.942 8.536 -0.594
RESID 61 (H): N 119.966 119.966 117.540 2.426
RESID 61 (H): HA 4.847 4.847 4.418 0.429
RESID 61 (H): CA 53.092 53.092 55.675 -2.583
RESID 61 (H): CB 28.289 28.289 27.020 1.269
RESID 61 (H): H 8.113 8.113 7.962 0.151
RESID 62 (P): HA 4.329 4.329 4.638 -0.309
RESID 62 (P): C 176.637 176.637 176.765 -0.128
RESID 62 (P): CA 62.974 62.974 63.345 -0.371
RESID 62 (P): CB 31.745 31.745 32.779 -1.034
RESID 63 (Q): N 120.593 120.593 118.514 2.079
RESID 63 (Q): HA 4.210 4.210 4.411 -0.201
RESID 63 (Q): C 175.415 175.415 176.107 -0.692
RESID 63 (Q): CA 55.754 55.754 55.390 0.364
RESID 63 (Q): CB 29.063 29.063 26.793 2.271
RESID 63 (Q): H 8.396 8.396 8.182 0.214
RESID 64 (F): N 120.113 120.113 118.849 1.264
RESID 64 (F): HA 4.655 4.655 4.568 0.087
RESID 64 (F): C 175.287 175.287 177.608 -2.321
RESID 64 (F): CA 57.044 57.044 60.910 -3.866
RESID 64 (F): CB 39.216 39.216 39.409 -0.193
RESID 64 (F): H 8.060 8.060 7.686 0.374
RESID 65 (E): N 122.245 122.245 114.210 8.035
RESID 65 (E): HA 4.293 4.293 4.499 -0.206
RESID 65 (E): C 174.854 174.854 176.366 -1.512
RESID 65 (E): CA 55.907 55.907 56.415 -0.508
RESID 65 (E): CB 29.748 29.748 30.245 -0.497
RESID 65 (E): H 8.184 8.184 8.680 -0.496
N HA C CA CB H
RESID 3 (K): 5.239 0.370 1.709 -0.760 2.121 0.262
RESID 4 (R): 4.694 -0.127 0.437 -1.425 -1.256 0.750
RESID 5 (P): ----- -0.259 -0.500 -1.059 -0.618 -----
RESID 6 (R): 1.910 -0.253 1.451 1.178 1.469 0.401
RESID 7 (T): 3.496 0.128 -0.838 -2.057 1.877 0.344
RESID 8 (E): 3.301 0.065 0.183 2.400 -0.096 0.702
RESID 9 (F): 4.486 0.772 1.649 -2.099 4.286 -0.112
RESID 10 (S): 2.413 0.299 -0.613 -0.869 1.323 0.321
RESID 11 (E): -0.342 0.115 0.594 -0.583 -1.050 0.208
RESID 12 (E): -0.412 -0.039 -0.177 0.168 -0.717 0.547
RESID 13 (Q): 0.822 -0.297 -1.153 0.261 -1.068 0.013
RESID 14 (K): -2.327 -0.540 -0.795 0.622 -0.010 -0.089
RESID 15 (K): -1.464 0.154 0.149 -1.266 0.368 -0.218
RESID 16 (A): -0.539 -0.072 -0.358 -0.180 0.696 0.099
RESID 17 (L): 1.142 -0.626 -0.775 -1.381 -3.158 0.255
RESID 18 (D): -0.674 0.327 -0.904 -0.003 -0.981 -0.555
RESID 19 (L): -1.808 0.217 1.529 0.379 0.108 -0.389
RESID 20 (A): ----- -0.223 0.106 2.562 -0.861 -0.171
RESID 21 (F): 1.012 1.940 2.224 -1.859 ----- 0.800
RESID 23 (F): -6.409 -0.614 ----- ----- ----- -----
RESID 24 (D): -2.708 0.365 0.407 2.048 -11.885 0.321
RESID 25 (R): 6.421 1.974 1.483 -0.712 5.402 0.154
RESID 26 (R): 9.561 -0.252 -1.580 -1.294 -1.438 0.673
RESID 27 (L): 4.795 0.687 0.311 -2.766 -0.887 -0.545
RESID 28 (T): 5.058 0.187 -0.565 -2.361 -0.337 -0.289
RESID 29 (P): ----- 0.046 0.109 -0.752 -0.281 -----
RESID 30 (E): 0.286 0.103 ----- 1.323 -0.548 0.288
RESID 31 (W): 5.470 -0.220 -1.034 -2.893 0.133 -0.260
RESID 32 (R): -3.697 -0.391 -0.228 -0.786 0.482 -0.469
RESID 33 (R): 1.073 -0.247 -0.111 0.362 0.354 0.623
RESID 34 (Y): -1.573 -0.042 -0.088 0.634 -0.374 0.533
RESID 35 (L): -0.224 -0.468 -0.513 -0.826 0.320 -0.341
RESID 36 (S): 0.048 -0.095 1.498 0.265 0.100 -0.018
RESID 37 (Q): -1.378 0.135 -2.332 -2.379 1.039 -0.298
RESID 38 (R): 10.778 -0.266 3.211 0.896 -1.681 0.060
RESID 39 (L): -5.822 0.163 0.534 -1.060 0.171 0.016
RESID 40 (G): 3.445 ----- 0.928 1.061 ----- -0.126
RESID 41 (L): 5.689 -0.116 1.170 -0.627 2.559 -0.095
RESID 42 (N): 1.519 -0.044 -0.146 -0.540 -0.921 0.311
RESID 43 (E): 0.531 -0.261 0.200 0.959 0.021 -0.070
RESID 44 (E): 0.723 0.008 0.367 0.297 -1.099 -0.067
RESID 45 (Q): 0.091 -0.362 0.061 0.456 0.732 0.060
RESID 46 (I): -1.592 -0.053 -0.563 -0.308 0.198 -0.039
RESID 47 (E): -0.812 0.032 -0.567 -0.001 -0.279 0.471
RESID 48 (R): -2.204 -0.140 0.454 0.178 0.093 0.253
RESID 49 (W): 0.184 -0.122 0.177 2.225 -0.146 0.397
RESID 50 (F): 2.176 -0.015 -0.131 0.166 0.778 0.855
RESID 51 (R): -2.060 0.059 0.580 0.499 -0.221 -0.219
RESID 52 (R): -0.139 -0.027 -0.408 -0.289 -0.037 -0.919
RESID 53 (K): 3.551 0.083 0.041 -2.052 -1.055 -0.369
RESID 54 (E): -0.748 -0.236 -0.844 -0.123 -0.746 0.397
RESID 55 (Q): -3.632 0.047 -1.080 -1.099 0.359 -0.876
RESID 56 (Q): -0.097 -0.123 -0.543 -1.198 -0.293 -0.355
RESID 57 (I): 1.729 -0.254 0.388 0.711 -2.477 0.137
RESID 58 (G): 4.309 ----- -0.451 0.533 ----- -0.068
RESID 59 (W): 0.991 0.521 0.337 -3.070 0.888 -0.846
RESID 60 (S): -0.251 0.381 -0.392 -1.932 0.593 -0.594
RESID 61 (H): 2.426 0.429 ----- -2.583 1.269 0.151
RESID 62 (P): ----- -0.309 -0.128 -0.371 -1.034 -----
RESID 63 (Q): 2.079 -0.201 -0.692 0.364 2.271 0.214
RESID 64 (F): 1.264 0.087 -2.321 -3.866 -0.193 0.374
RESID 65 (E): 8.035 -0.206 -1.512 -0.508 -0.497 -0.496
DATA CS_STAT_INFO N RMS: 3.541 ppm Count: 59 Average Difference: -1.217 +/- 3.353 ppm
DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 63 Average Difference: -0.041 +/- 0.449 ppm
DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 60 Average Difference: 0.006 +/- 1.011 ppm
DATA CS_STAT_INFO CA RMS: 1.426 ppm Count: 62 Average Difference: 0.447 +/- 1.365 ppm
DATA CS_STAT_INFO CB RMS: 2.073 ppm Count: 59 Average Difference: 0.092 +/- 2.089 ppm
DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 59 Average Difference: -0.037 +/- 0.419 ppm