For BMRB entry 25656:
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For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 125.535 125.535 126.304 -0.769
RESID 2 (A): HA 4.243 4.243 4.613 -0.370
RESID 2 (A): C 177.715 177.715 176.892 0.823
RESID 2 (A): CA 52.443 52.443 52.138 0.305
RESID 2 (A): CB 19.244 19.244 19.440 -0.196
RESID 2 (A): H 8.245 8.245 8.488 -0.243
RESID 3 (K): N 120.509 120.509 120.903 -0.394
RESID 3 (K): HA 4.208 4.208 4.376 -0.168
RESID 3 (K): C 176.294 176.294 174.918 1.376
RESID 3 (K): CA 56.446 56.446 55.356 1.090
RESID 3 (K): CB 32.804 32.804 32.983 -0.179
RESID 3 (K): H 8.233 8.233 8.224 0.009
RESID 4 (D): N 120.299 120.299 121.133 -0.834
RESID 4 (D): HA 4.563 4.563 4.556 0.007
RESID 4 (D): C 175.657 175.657 176.061 -0.404
RESID 4 (D): CA 54.278 54.278 54.101 0.177
RESID 4 (D): CB 41.054 41.054 41.250 -0.196
RESID 4 (D): H 8.185 8.185 8.350 -0.165
RESID 5 (D): N 120.293 120.293 118.859 1.434
RESID 5 (D): HA 4.525 4.525 4.614 -0.089
RESID 5 (D): C 175.396 175.396 175.866 -0.470
RESID 5 (D): CA 54.433 54.433 53.537 0.896
RESID 5 (D): CB 41.072 41.072 40.756 0.316
RESID 5 (D): H 8.082 8.082 8.503 -0.421
RESID 6 (V): N 116.889 116.889 116.192 0.697
RESID 6 (V): HA 4.384 4.384 4.511 -0.127
RESID 6 (V): C 175.536 175.536 175.631 -0.095
RESID 6 (V): CA 61.196 61.196 61.066 0.130
RESID 6 (V): CB 34.079 34.079 32.610 1.469
RESID 6 (V): H 7.692 7.692 7.287 0.405
RESID 7 (I): N 123.931 123.931 122.424 1.507
RESID 7 (I): HA 4.319 4.319 4.614 -0.295
RESID 7 (I): C 174.693 174.693 174.438 0.255
RESID 7 (I): CA 59.971 59.971 60.197 -0.226
RESID 7 (I): CB 40.750 40.750 41.391 -0.641
RESID 7 (I): H 8.638 8.638 7.872 0.766
RESID 8 (Q): N 123.223 123.223 125.461 -2.238
RESID 8 (Q): HA 5.460 5.460 4.624 0.836
RESID 8 (Q): C 175.824 175.824 174.661 1.163
RESID 8 (Q): CA 54.115 54.115 55.148 -1.033
RESID 8 (Q): CB 30.721 30.721 29.147 1.574
RESID 8 (Q): H 8.381 8.381 8.317 0.064
RESID 9 (M): N 121.931 121.931 124.051 -2.120
RESID 9 (M): HA 4.657 4.657 4.760 -0.103
RESID 9 (M): C 173.567 173.567 174.874 -1.307
RESID 9 (M): CA 54.778 54.778 54.334 0.444
RESID 9 (M): CB 38.194 38.194 36.213 1.981
RESID 9 (M): H 8.858 8.858 9.018 -0.160
RESID 10 (Q): N 119.772 119.772 121.286 -1.514
RESID 10 (Q): HA 5.049 5.049 4.679 0.370
RESID 10 (Q): C 175.878 175.878 175.504 0.374
RESID 10 (Q): CA 54.620 54.620 54.999 -0.379
RESID 10 (Q): CB 30.978 30.978 29.222 1.756
RESID 10 (Q): H 8.768 8.768 8.600 0.168
RESID 11 (G): N 106.316 106.316 111.191 -4.875
RESID 11 (G): C 170.761 170.761 171.753 -0.992
RESID 11 (G): CA 45.623 45.623 44.245 1.379
RESID 11 (G): H 8.708 8.708 8.780 -0.072
RESID 12 (E): N 120.360 120.360 119.619 0.741
RESID 12 (E): HA 5.135 5.135 5.373 -0.238
RESID 12 (E): C 175.783 175.783 176.681 -0.898
RESID 12 (E): CA 53.581 53.581 53.489 0.092
RESID 12 (E): CB 33.758 33.758 34.028 -0.270
RESID 12 (E): H 8.438 8.438 8.510 -0.072
RESID 13 (V): N 126.730 126.730 126.099 0.631
RESID 13 (V): HA 3.824 3.824 4.105 -0.281
RESID 13 (V): C 176.691 176.691 176.003 0.688
RESID 13 (V): CA 64.689 64.689 64.826 -0.137
RESID 13 (V): CB 31.525 31.525 32.086 -0.561
RESID 13 (V): H 8.957 8.957 8.738 0.219
RESID 14 (I): N 124.542 124.542 127.015 -2.473
RESID 14 (I): HA 4.576 4.576 4.428 0.148
RESID 14 (I): C 175.731 175.731 175.376 0.355
RESID 14 (I): CA 61.196 61.196 60.682 0.514
RESID 14 (I): CB 39.570 39.570 39.844 -0.274
RESID 14 (I): H 9.314 9.314 8.927 0.387
RESID 15 (E): N 119.317 119.317 119.430 -0.113
RESID 15 (E): HA 4.371 4.371 4.643 -0.272
RESID 15 (E): C 173.127 173.127 174.253 -1.126
RESID 15 (E): CA 56.615 56.615 55.174 1.441
RESID 15 (E): CB 34.290 34.290 33.788 0.502
RESID 15 (E): H 7.442 7.442 7.661 -0.219
RESID 16 (N): N 127.204 127.204 120.872 6.332
RESID 16 (N): HA 4.689 4.689 4.908 -0.219
RESID 16 (N): C 174.024 174.024 174.208 -0.184
RESID 16 (N): CA 53.040 53.040 52.774 0.266
RESID 16 (N): CB 37.673 37.673 40.191 -2.518
RESID 16 (N): H 9.025 9.025 8.713 0.312
RESID 17 (L): N 125.683 125.683 123.565 2.118
RESID 17 (L): HA 4.647 4.647 4.801 -0.154
RESID 17 (L): C 174.040 174.040 174.399 -0.359
RESID 17 (L): CA 53.306 53.306 51.447 1.859
RESID 17 (L): CB 37.687 37.687 44.613 -6.926
RESID 17 (L): H 8.034 8.034 7.551 0.483
RESID 18 (P): HA 4.288 4.288 4.313 -0.025
RESID 18 (P): C 176.016 176.016 176.849 -0.833
RESID 18 (P): CA 63.367 63.367 62.677 0.690
RESID 18 (P): CB 32.091 32.091 32.223 -0.132
RESID 19 (N): N 116.522 116.522 115.718 0.804
RESID 19 (N): HA 4.245 4.245 4.334 -0.089
RESID 19 (N): C 174.993 174.993 174.313 0.680
RESID 19 (N): CA 53.571 53.571 53.270 0.301
RESID 19 (N): CB 36.724 36.724 37.291 -0.567
RESID 19 (N): H 8.567 8.567 8.434 0.133
RESID 20 (A): N 118.637 118.637 114.468 4.169
RESID 20 (A): HA 3.721 3.721 3.979 -0.258
RESID 20 (A): C 175.092 175.092 176.473 -1.381
RESID 20 (A): CA 52.977 52.977 53.454 -0.477
RESID 20 (A): CB 17.104 17.104 18.033 -0.929
RESID 20 (A): H 8.525 8.525 8.205 0.320
RESID 21 (T): N 108.302 108.302 113.191 -4.889
RESID 21 (T): HA 4.885 4.885 5.509 -0.624
RESID 21 (T): C 172.847 172.847 173.551 -0.704
RESID 21 (T): CA 60.830 60.830 61.508 -0.678
RESID 21 (T): CB 71.112 71.112 70.628 0.484
RESID 21 (T): H 6.252 6.252 7.203 -0.951
RESID 23 (R): N 123.805 123.805 121.593 2.212
RESID 23 (R): HA 4.930 4.930 5.560 -0.630
RESID 23 (R): C 174.832 174.832 174.128 0.704
RESID 23 (R): CA 56.418 56.418 54.425 1.993
RESID 23 (R): CB 31.445 31.445 34.104 -2.659
RESID 23 (R): H 8.987 8.987 8.500 0.487
RESID 24 (V): N 127.572 127.572 124.030 3.542
RESID 24 (V): C 173.297 173.297 173.302 -0.005
RESID 24 (V): CA 60.839 60.839 59.536 1.303
RESID 24 (V): CB 34.641 34.641 36.056 -1.415
RESID 24 (V): H 9.349 9.349 8.906 0.443
RESID 26 (L): HA 4.204 4.204 4.274 -0.070
RESID 26 (L): C 174.549 174.549 178.185 -3.636
RESID 26 (L): CA 56.400 56.400 55.432 0.968
RESID 26 (L): CB 36.020 36.020 42.439 -6.419
RESID 27 (E): N 119.804 119.804 119.072 0.732
RESID 27 (E): HA 4.078 4.078 4.169 -0.091
RESID 27 (E): C 176.188 176.188 177.584 -1.396
RESID 27 (E): CA 58.524 58.524 58.368 0.156
RESID 27 (E): CB 29.608 29.608 29.700 -0.092
RESID 27 (E): H 8.393 8.393 8.790 -0.397
RESID 28 (N): N 113.245 113.245 116.367 -3.122
RESID 28 (N): HA 4.561 4.561 4.649 -0.088
RESID 28 (N): C 176.329 176.329 175.283 1.046
RESID 28 (N): CA 52.301 52.301 53.446 -1.145
RESID 28 (N): CB 37.467 37.467 38.466 -0.999
RESID 28 (N): H 7.100 7.100 8.328 -1.228
RESID 29 (G): N 108.088 108.088 105.339 2.749
RESID 29 (G): C 174.238 174.238 173.870 0.368
RESID 29 (G): CA 45.066 45.066 44.840 0.226
RESID 29 (G): H 8.228 8.228 7.923 0.305
RESID 30 (H): N 119.594 119.594 118.856 0.738
RESID 30 (H): HA 4.542 4.542 4.557 -0.015
RESID 30 (H): C 173.598 173.598 174.758 -1.160
RESID 30 (H): CA 55.603 55.603 55.535 0.069
RESID 30 (H): CB 29.666 29.666 30.327 -0.661
RESID 30 (H): H 7.840 7.840 7.580 0.260
RESID 31 (V): N 123.476 123.476 119.536 3.940
RESID 31 (V): HA 4.988 4.988 4.932 0.056
RESID 31 (V): C 176.217 176.217 175.612 0.605
RESID 31 (V): CA 61.348 61.348 60.480 0.868
RESID 31 (V): CB 32.608 32.608 33.223 -0.615
RESID 31 (V): H 8.384 8.384 8.283 0.101
RESID 32 (V): N 119.944 119.944 120.969 -1.025
RESID 32 (V): HA 4.691 4.691 4.539 0.152
RESID 32 (V): C 173.802 173.802 174.719 -0.917
RESID 32 (V): CA 58.327 58.327 59.383 -1.056
RESID 32 (V): CB 35.466 35.466 34.230 1.236
RESID 32 (V): H 8.933 8.933 8.982 -0.049
RESID 33 (L): N 122.390 122.390 120.865 1.525
RESID 33 (L): HA 5.065 5.065 5.588 -0.523
RESID 33 (L): C 173.779 173.779 176.555 -2.776
RESID 33 (L): CA 58.417 58.417 53.160 5.256
RESID 33 (L): CB 35.455 35.455 43.789 -8.334
RESID 33 (L): H 8.075 8.075 8.237 -0.162
RESID 34 (G): N 111.534 111.534 108.918 2.616
RESID 34 (G): C 171.754 171.754 172.374 -0.620
RESID 34 (G): CA 43.752 43.752 45.414 -1.662
RESID 34 (G): H 9.710 9.710 8.741 0.969
RESID 35 (H): N 117.412 117.412 116.764 0.648
RESID 35 (H): HA 5.396 5.396 5.726 -0.330
RESID 35 (H): C 173.973 173.973 173.386 0.587
RESID 35 (H): CA 54.408 54.408 53.417 0.991
RESID 35 (H): CB 32.435 32.435 32.989 -0.554
RESID 35 (H): H 8.002 8.002 8.163 -0.161
RESID 36 (I): N 122.073 122.073 123.430 -1.357
RESID 36 (I): HA 4.340 4.340 4.418 -0.078
RESID 36 (I): C 175.549 175.549 174.795 0.754
RESID 36 (I): CA 61.351 61.351 59.748 1.603
RESID 36 (I): CB 39.145 39.145 39.842 -0.697
RESID 36 (I): H 9.102 9.102 8.217 0.885
RESID 37 (S): N 121.153 121.153 123.822 -2.669
RESID 37 (S): HA 4.519 4.519 4.879 -0.360
RESID 37 (S): C 174.975 174.975 172.677 2.298
RESID 37 (S): CA 57.656 57.656 57.731 -0.076
RESID 37 (S): CB 64.856 64.856 64.865 -0.009
RESID 37 (S): H 8.474 8.474 8.888 -0.414
RESID 38 (G): N 112.083 112.083 109.960 2.123
RESID 38 (G): C 175.790 175.790 173.750 2.040
RESID 38 (G): CA 46.419 46.419 44.992 1.427
RESID 38 (G): H 8.921 8.921 8.116 0.805
RESID 39 (K): N 121.180 121.180 120.587 0.593
RESID 39 (K): HA 4.106 4.106 4.284 -0.178
RESID 39 (K): C 178.014 178.014 178.666 -0.652
RESID 39 (K): CA 58.109 58.109 58.563 -0.454
RESID 39 (K): CB 32.355 32.355 32.684 -0.329
RESID 39 (K): H 8.361 8.361 8.621 -0.261
RESID 40 (M): N 118.268 118.268 117.801 0.467
RESID 40 (M): HA 4.320 4.320 4.172 0.148
RESID 40 (M): C 177.027 177.027 177.990 -0.963
RESID 40 (M): CA 56.473 56.473 57.870 -1.397
RESID 40 (M): CB 32.505 32.505 30.755 1.750
RESID 40 (M): H 7.888 7.888 8.434 -0.546
RESID 41 (R): N 119.656 119.656 118.478 1.178
RESID 41 (R): HA 4.015 4.015 4.285 -0.270
RESID 41 (R): C 177.123 177.123 178.067 -0.944
RESID 41 (R): CA 57.762 57.762 57.768 -0.006
RESID 41 (R): CB 30.058 30.058 29.540 0.518
RESID 41 (R): H 7.872 7.872 8.467 -0.595
RESID 42 (M): N 117.106 117.106 116.843 0.263
RESID 42 (M): HA 4.218 4.218 4.315 -0.097
RESID 42 (M): C 176.078 176.078 175.431 0.647
RESID 42 (M): CA 56.295 56.295 55.036 1.259
RESID 42 (M): CB 32.024 32.024 32.019 0.005
RESID 42 (M): H 7.839 7.839 7.820 0.019
RESID 43 (H): N 117.200 117.200 118.255 -1.055
RESID 43 (H): HA 4.485 4.485 4.456 0.029
RESID 43 (H): C 174.357 174.357 174.856 -0.499
RESID 43 (H): CA 55.848 55.848 55.593 0.255
RESID 43 (H): CB 30.005 30.005 30.055 -0.050
RESID 43 (H): H 7.720 7.720 7.154 0.566
RESID 44 (Y): N 119.368 119.368 115.789 3.579
RESID 44 (Y): HA 4.342 4.342 4.167 0.175
RESID 44 (Y): C 175.078 175.078 175.365 -0.287
RESID 44 (Y): CA 58.235 58.235 58.518 -0.283
RESID 44 (Y): CB 37.896 37.896 35.053 2.843
RESID 44 (Y): H 7.817 7.817 7.408 0.409
RESID 45 (I): N 122.575 122.575 114.556 8.019
RESID 45 (I): HA 3.879 3.879 4.181 -0.302
RESID 45 (I): C 174.785 174.785 176.862 -2.077
RESID 45 (I): CA 60.823 60.823 61.461 -0.637
RESID 45 (I): CB 38.901 38.901 38.522 0.379
RESID 45 (I): H 7.476 7.476 7.888 -0.412
RESID 46 (R): N 125.127 125.127 122.826 2.301
RESID 46 (R): HA 4.230 4.230 4.642 -0.412
RESID 46 (R): C 174.757 174.757 175.384 -0.627
RESID 46 (R): CA 55.795 55.795 55.599 0.196
RESID 46 (R): CB 30.700 30.700 30.702 -0.002
RESID 46 (R): H 8.112 8.112 8.432 -0.320
RESID 47 (I): N 125.531 125.531 124.511 1.020
RESID 47 (I): HA 4.104 4.104 4.334 -0.230
RESID 47 (I): C 174.500 174.500 175.294 -0.794
RESID 47 (I): CA 60.580 60.580 60.713 -0.133
RESID 47 (I): CB 38.399 38.399 39.364 -0.965
RESID 47 (I): H 7.781 7.781 8.537 -0.756
RESID 48 (L): N 129.762 129.762 125.441 4.321
RESID 48 (L): HA 4.910 4.910 4.852 0.058
RESID 48 (L): C 174.536 174.536 174.103 0.433
RESID 48 (L): CA 60.649 60.649 51.435 9.214
RESID 48 (L): CB 38.412 38.412 45.665 -7.253
RESID 48 (L): H 8.754 8.754 8.248 0.506
RESID 49 (P): HA 3.847 3.847 4.447 -0.600
RESID 49 (P): C 177.177 177.177 177.184 -0.007
RESID 49 (P): CA 63.776 63.776 63.466 0.310
RESID 49 (P): CB 31.107 31.107 31.543 -0.436
RESID 50 (G): N 115.039 115.039 113.746 1.293
RESID 50 (G): C 174.684 174.684 173.329 1.355
RESID 50 (G): CA 44.342 44.342 44.709 -0.367
RESID 50 (G): H 9.247 9.247 8.361 0.886
RESID 51 (D): N 122.122 122.122 121.166 0.956
RESID 51 (D): HA 4.492 4.492 4.699 -0.207
RESID 51 (D): C 175.571 175.571 175.341 0.230
RESID 51 (D): CA 55.304 55.304 53.513 1.791
RESID 51 (D): CB 40.824 40.824 42.993 -2.169
RESID 51 (D): H 8.157 8.157 7.654 0.503
RESID 52 (K): N 121.252 121.252 124.980 -3.728
RESID 52 (K): HA 4.982 4.982 4.704 0.278
RESID 52 (K): C 176.797 176.797 176.481 0.316
RESID 52 (K): CA 54.745 54.745 56.715 -1.970
RESID 52 (K): CB 32.236 32.236 32.513 -0.277
RESID 52 (K): H 8.501 8.501 8.722 -0.221
RESID 53 (V): N 114.328 114.328 119.793 -5.465
RESID 53 (V): HA 4.849 4.849 4.615 0.234
RESID 53 (V): C 174.261 174.261 173.945 0.316
RESID 53 (V): CA 58.169 58.169 59.566 -1.397
RESID 53 (V): CB 35.670 35.670 35.990 -0.320
RESID 53 (V): H 8.552 8.552 9.169 -0.617
RESID 54 (T): N 117.790 117.790 118.006 -0.216
RESID 54 (T): HA 4.642 4.642 5.408 -0.766
RESID 54 (T): C 173.653 173.653 173.956 -0.303
RESID 54 (T): CA 62.276 62.276 61.557 0.719
RESID 54 (T): CB 69.042 69.042 70.131 -1.089
RESID 54 (T): H 8.421 8.421 8.123 0.298
RESID 55 (V): N 120.671 120.671 118.884 1.787
RESID 55 (V): HA 5.235 5.235 4.955 0.280
RESID 55 (V): C 174.027 174.027 174.060 -0.033
RESID 55 (V): CA 57.892 57.892 60.092 -2.200
RESID 55 (V): CB 34.322 34.322 35.392 -1.070
RESID 55 (V): H 9.096 9.096 8.919 0.177
RESID 56 (E): N 121.070 121.070 125.895 -4.825
RESID 56 (E): HA 5.185 5.185 5.093 0.092
RESID 56 (E): C 175.974 175.974 175.474 0.500
RESID 56 (E): CA 54.352 54.352 54.798 -0.446
RESID 56 (E): CB 32.861 32.861 32.084 0.777
RESID 56 (E): H 9.094 9.094 8.462 0.632
RESID 57 (L): N 124.646 124.646 129.236 -4.590
RESID 57 (L): HA 4.819 4.819 4.452 0.367
RESID 57 (L): C 175.906 175.906 175.511 0.395
RESID 57 (L): CA 54.485 54.485 55.005 -0.520
RESID 57 (L): CB 43.356 43.356 44.053 -0.697
RESID 57 (L): H 9.030 9.030 8.038 0.992
RESID 58 (T): N 115.858 115.858 117.407 -1.549
RESID 58 (T): HA 4.841 4.841 4.904 -0.063
RESID 58 (T): C 174.000 174.000 174.128 -0.128
RESID 58 (T): CA 58.292 58.292 58.908 -0.616
RESID 58 (T): CB 68.768 68.768 68.798 -0.030
RESID 58 (T): H 8.743 8.743 7.920 0.823
RESID 59 (P): HA 3.986 3.986 4.410 -0.424
RESID 59 (P): C 176.595 176.595 177.504 -0.909
RESID 59 (P): CA 64.151 64.151 64.051 0.100
RESID 59 (P): CB 31.710 31.710 31.806 -0.096
RESID 60 (Y): N 113.107 113.107 118.562 -5.455
RESID 60 (Y): HA 4.379 4.379 4.261 0.118
RESID 60 (Y): C 175.399 175.399 175.133 0.266
RESID 60 (Y): CA 57.467 57.467 60.185 -2.718
RESID 60 (Y): CB 37.610 37.610 38.887 -1.277
RESID 60 (Y): H 7.112 7.112 8.120 -1.008
RESID 61 (D): N 118.812 118.812 114.043 4.769
RESID 61 (D): HA 4.647 4.647 4.725 -0.078
RESID 61 (D): C 175.315 175.315 175.230 0.085
RESID 61 (D): CA 53.770 53.770 53.898 -0.127
RESID 61 (D): CB 40.718 40.718 42.605 -1.887
RESID 61 (D): H 7.389 7.389 7.678 -0.289
RESID 62 (L): N 123.980 123.980 121.371 2.609
RESID 62 (L): HA 4.292 4.292 4.508 -0.216
RESID 62 (L): C 175.285 175.285 176.177 -0.892
RESID 62 (L): CA 53.827 53.827 55.191 -1.365
RESID 62 (L): CB 40.743 40.743 42.491 -1.748
RESID 62 (L): H 8.546 8.546 8.351 0.195
RESID 63 (S): N 113.177 113.177 113.722 -0.545
RESID 63 (S): HA 4.506 4.506 4.686 -0.180
RESID 63 (S): C 174.295 174.295 173.562 0.733
RESID 63 (S): CA 59.561 59.561 57.187 2.374
RESID 63 (S): CB 64.377 64.377 62.950 1.427
RESID 63 (S): H 8.307 8.307 8.045 0.262
RESID 64 (R): N 121.271 121.271 116.747 4.524
RESID 64 (R): HA 4.996 4.996 5.054 -0.058
RESID 64 (R): C 174.350 174.350 173.764 0.586
RESID 64 (R): CA 54.956 54.956 55.570 -0.614
RESID 64 (R): CB 32.772 32.772 31.468 1.304
RESID 64 (R): H 7.477 7.477 7.323 0.154
RESID 65 (A): N 121.899 121.899 125.747 -3.848
RESID 65 (A): HA 4.821 4.821 5.106 -0.285
RESID 65 (A): C 175.764 175.764 175.349 0.415
RESID 65 (A): CA 51.114 51.114 49.940 1.174
RESID 65 (A): CB 22.447 22.447 23.406 -0.959
RESID 65 (A): H 8.371 8.371 8.764 -0.393
RESID 66 (R): N 120.933 120.933 118.138 2.795
RESID 66 (R): HA 4.682 4.682 4.435 0.247
RESID 66 (R): C 175.669 175.669 175.270 0.399
RESID 66 (R): CA 54.202 54.202 54.559 -0.357
RESID 66 (R): CB 32.697 32.697 31.480 1.217
RESID 66 (R): H 8.531 8.531 8.508 0.023
RESID 67 (I): N 125.277 125.277 124.594 0.683
RESID 67 (I): HA 4.532 4.532 4.018 0.514
RESID 67 (I): C 174.856 174.856 175.480 -0.624
RESID 67 (I): CA 60.726 60.726 60.760 -0.033
RESID 67 (I): CB 34.516 34.516 36.237 -1.722
RESID 67 (I): H 8.720 8.720 7.915 0.805
RESID 68 (V): N 128.292 128.292 127.602 0.690
RESID 68 (V): HA 4.672 4.672 3.980 0.692
RESID 68 (V): C 176.302 176.302 176.463 -0.161
RESID 68 (V): CA 55.027 55.027 60.407 -5.380
RESID 68 (V): CB 33.695 33.695 33.739 -0.044
RESID 68 (V): H 9.141 9.141 8.482 0.659
RESID 69 (F): N 129.227 129.227 122.273 6.954
RESID 69 (F): HA 4.679 4.679 4.356 0.323
RESID 69 (F): C 176.295 176.295 176.354 -0.059
RESID 69 (F): CA 55.054 55.054 57.837 -2.783
RESID 69 (F): CB 33.698 33.698 38.371 -4.673
RESID 69 (F): H 9.256 9.256 7.807 1.449
RESID 70 (R): N 121.729 121.729 118.060 3.669
RESID 70 (R): HA 4.027 4.027 4.127 -0.100
RESID 70 (R): C 176.193 176.193 175.720 0.473
RESID 70 (R): CA 56.660 56.660 56.528 0.132
RESID 70 (R): CB 30.010 30.010 30.119 -0.109
RESID 70 (R): H 8.277 8.277 8.433 -0.156
RESID 71 (A): N 124.554 124.554 124.438 0.116
RESID 71 (A): C 177.627 177.627 177.198 0.429
RESID 71 (A): CA 52.479 52.479 52.060 0.419
RESID 71 (A): CB 19.027 19.027 19.452 -0.425
RESID 71 (A): H 8.166 8.166 7.905 0.261
N HA C CA CB H
RESID 3 (K): -0.394 -0.168 1.376 1.090 -0.179 0.009
RESID 4 (D): -0.834 0.007 -0.404 0.177 -0.196 -0.165
RESID 5 (D): 1.434 -0.089 -0.470 0.896 0.316 -0.421
RESID 6 (V): 0.697 -0.127 -0.095 0.130 1.469 0.405
RESID 7 (I): 1.507 -0.295 0.255 -0.226 -0.641 0.766
RESID 8 (Q): -2.238 0.836 1.163 -1.033 1.574 0.064
RESID 9 (M): -2.120 -0.103 -1.307 0.444 1.981 -0.160
RESID 10 (Q): -1.514 0.370 0.374 -0.379 1.756 0.168
RESID 11 (G): -4.875 ----- -0.992 1.379 ----- -0.072
RESID 12 (E): 0.741 -0.238 -0.898 0.092 -0.270 -0.072
RESID 13 (V): 0.631 -0.281 0.688 -0.137 -0.561 0.219
RESID 14 (I): -2.473 0.148 0.355 0.514 -0.274 0.387
RESID 15 (E): -0.113 -0.272 -1.126 1.441 0.502 -0.219
RESID 16 (N): 6.332 -0.219 -0.184 0.266 -2.518 0.312
RESID 17 (L): 2.118 -0.154 -0.359 1.859 -6.926 0.483
RESID 18 (P): ----- -0.025 -0.833 0.690 -0.132 -----
RESID 19 (N): 0.804 -0.089 0.680 0.301 -0.567 0.133
RESID 20 (A): 4.169 -0.258 -1.381 -0.477 -0.929 0.320
RESID 21 (T): -4.889 -0.624 -0.704 -0.678 0.484 -0.951
RESID 23 (R): 2.212 -0.630 0.704 1.993 -2.659 0.487
RESID 24 (V): 3.542 ----- -0.005 1.303 -1.415 0.443
RESID 26 (L): ----- -0.070 -3.636 0.968 -6.419 -----
RESID 27 (E): 0.732 -0.091 -1.396 0.156 -0.092 -0.397
RESID 28 (N): -3.122 -0.088 1.046 -1.145 -0.999 -1.228
RESID 29 (G): 2.749 ----- 0.368 0.226 ----- 0.305
RESID 30 (H): 0.738 -0.015 -1.160 0.069 -0.661 0.260
RESID 31 (V): 3.940 0.056 0.605 0.868 -0.615 0.101
RESID 32 (V): -1.025 0.152 -0.917 -1.056 1.236 -0.049
RESID 33 (L): 1.525 -0.523 -2.776 5.256 -8.334 -0.162
RESID 34 (G): 2.616 ----- -0.620 -1.662 ----- 0.969
RESID 35 (H): 0.648 -0.330 0.587 0.991 -0.554 -0.161
RESID 36 (I): -1.357 -0.078 0.754 1.603 -0.697 0.885
RESID 37 (S): -2.669 -0.360 2.298 -0.076 -0.009 -0.414
RESID 38 (G): 2.123 ----- 2.040 1.427 ----- 0.805
RESID 39 (K): 0.593 -0.178 -0.652 -0.454 -0.329 -0.261
RESID 40 (M): 0.467 0.148 -0.963 -1.397 1.750 -0.546
RESID 41 (R): 1.178 -0.270 -0.944 -0.006 0.518 -0.595
RESID 42 (M): 0.263 -0.097 0.647 1.259 0.005 0.019
RESID 43 (H): -1.055 0.029 -0.499 0.255 -0.050 0.566
RESID 44 (Y): 3.579 0.175 -0.287 -0.283 2.843 0.409
RESID 45 (I): 8.019 -0.302 -2.077 -0.637 0.379 -0.412
RESID 46 (R): 2.301 -0.412 -0.627 0.196 -0.002 -0.320
RESID 47 (I): 1.020 -0.230 -0.794 -0.133 -0.965 -0.756
RESID 48 (L): 4.321 0.058 0.433 9.214 -7.253 0.506
RESID 49 (P): ----- -0.600 -0.007 0.310 -0.436 -----
RESID 50 (G): 1.293 ----- 1.355 -0.367 ----- 0.886
RESID 51 (D): 0.956 -0.207 0.230 1.791 -2.169 0.503
RESID 52 (K): -3.728 0.278 0.316 -1.970 -0.277 -0.221
RESID 53 (V): -5.465 0.234 0.316 -1.397 -0.320 -0.617
RESID 54 (T): -0.216 -0.766 -0.303 0.719 -1.089 0.298
RESID 55 (V): 1.787 0.280 -0.033 -2.200 -1.070 0.177
RESID 56 (E): -4.825 0.092 0.500 -0.446 0.777 0.632
RESID 57 (L): -4.590 0.367 0.395 -0.520 -0.697 0.992
RESID 58 (T): -1.549 -0.063 -0.128 -0.616 -0.030 0.823
RESID 59 (P): ----- -0.424 -0.909 0.100 -0.096 -----
RESID 60 (Y): -5.455 0.118 0.266 -2.718 -1.277 -1.008
RESID 61 (D): 4.769 -0.078 0.085 -0.127 -1.887 -0.289
RESID 62 (L): 2.609 -0.216 -0.892 -1.365 -1.748 0.195
RESID 63 (S): -0.545 -0.180 0.733 2.374 1.427 0.262
RESID 64 (R): 4.524 -0.058 0.586 -0.614 1.304 0.154
RESID 65 (A): -3.848 -0.285 0.415 1.174 -0.959 -0.393
RESID 66 (R): 2.795 0.247 0.399 -0.357 1.217 0.023
RESID 67 (I): 0.683 0.514 -0.624 -0.033 -1.722 0.805
RESID 68 (V): 0.690 0.692 -0.161 -5.380 -0.044 0.659
RESID 69 (F): 6.954 0.323 -0.059 -2.783 -4.673 1.449
RESID 70 (R): 3.669 -0.100 0.473 0.132 -0.109 -0.156
RESID 71 (A): 0.116 ----- 0.429 0.419 -0.425 0.261
DATA CS_STAT_INFO N RMS: 3.005 ppm Count: 64 Average Difference: -0.503 +/- 2.986 ppm
DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 71 Average Difference: 0.096 +/- 0.396 ppm
DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 68 Average Difference: 0.111 +/- 0.989 ppm
DATA CS_STAT_INFO CA RMS: 1.786 ppm Count: 68 Average Difference: -0.172 +/- 1.791 ppm
DATA CS_STAT_INFO CB RMS: 2.203 ppm Count: 63 Average Difference: 0.697 +/- 2.106 ppm
DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 64 Average Difference: -0.107 +/- 0.526 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 125.535 125.535 123.365 2.170
RESID 2 (A): HA 4.243 4.243 4.888 -0.645
RESID 2 (A): C 177.715 177.715 176.327 1.388
RESID 2 (A): CA 52.443 52.443 51.495 0.949
RESID 2 (A): CB 19.244 19.244 20.820 -1.577
RESID 2 (A): H 8.245 8.245 7.964 0.281
RESID 3 (K): N 120.509 120.509 119.721 0.788
RESID 3 (K): HA 4.208 4.208 4.937 -0.729
RESID 3 (K): C 176.294 176.294 174.508 1.786
RESID 3 (K): CA 56.446 56.446 56.098 0.348
RESID 3 (K): CB 32.804 32.804 35.189 -2.385
RESID 3 (K): H 8.233 8.233 9.161 -0.928
RESID 4 (D): N 120.299 120.299 118.284 2.015
RESID 4 (D): HA 4.563 4.563 4.881 -0.318
RESID 4 (D): C 175.657 175.657 174.165 1.492
RESID 4 (D): CA 54.278 54.278 53.599 0.679
RESID 4 (D): CB 41.054 41.054 43.103 -2.049
RESID 4 (D): H 8.185 8.185 8.593 -0.408
RESID 5 (D): N 120.293 120.293 120.431 -0.138
RESID 5 (D): HA 4.525 4.525 4.740 -0.215
RESID 5 (D): C 175.396 175.396 174.443 0.953
RESID 5 (D): CA 54.433 54.433 54.559 -0.126
RESID 5 (D): CB 41.072 41.072 41.291 -0.219
RESID 5 (D): H 8.082 8.082 8.447 -0.365
RESID 6 (V): N 116.889 116.889 119.006 -2.117
RESID 6 (V): HA 4.384 4.384 4.635 -0.251
RESID 6 (V): C 175.536 175.536 174.881 0.655
RESID 6 (V): CA 61.196 61.196 60.564 0.632
RESID 6 (V): CB 34.079 34.079 33.160 0.919
RESID 6 (V): H 7.692 7.692 7.836 -0.144
RESID 7 (I): N 123.931 123.931 122.729 1.202
RESID 7 (I): HA 4.319 4.319 4.575 -0.256
RESID 7 (I): C 174.693 174.693 175.324 -0.631
RESID 7 (I): CA 59.971 59.971 60.303 -0.332
RESID 7 (I): CB 40.750 40.750 39.716 1.034
RESID 7 (I): H 8.638 8.638 7.963 0.675
RESID 8 (Q): N 123.223 123.223 126.090 -2.867
RESID 8 (Q): HA 5.460 5.460 4.437 1.023
RESID 8 (Q): C 175.824 175.824 175.105 0.719
RESID 8 (Q): CA 54.115 54.115 56.000 -1.885
RESID 8 (Q): CB 30.721 30.721 28.959 1.762
RESID 8 (Q): H 8.381 8.381 8.483 -0.102
RESID 9 (M): N 121.931 121.931 125.161 -3.230
RESID 9 (M): HA 4.657 4.657 4.775 -0.118
RESID 9 (M): C 173.567 173.567 174.336 -0.769
RESID 9 (M): CA 54.778 54.778 54.057 0.721
RESID 9 (M): CB 38.194 38.194 36.213 1.981
RESID 9 (M): H 8.858 8.858 8.996 -0.138
RESID 10 (Q): N 119.772 119.772 122.311 -2.539
RESID 10 (Q): HA 5.049 5.049 4.734 0.315
RESID 10 (Q): C 175.878 175.878 175.644 0.234
RESID 10 (Q): CA 54.620 54.620 55.630 -1.010
RESID 10 (Q): CB 30.978 30.978 30.103 0.875
RESID 10 (Q): H 8.768 8.768 8.641 0.127
RESID 11 (G): N 106.316 106.316 112.017 -5.701
RESID 11 (G): C 170.761 170.761 171.807 -1.046
RESID 11 (G): CA 45.623 45.623 43.794 1.829
RESID 11 (G): H 8.708 8.708 8.697 0.011
RESID 12 (E): N 120.360 120.360 119.795 0.565
RESID 12 (E): HA 5.135 5.135 5.159 -0.024
RESID 12 (E): C 175.783 175.783 176.397 -0.614
RESID 12 (E): CA 53.581 53.581 53.831 -0.250
RESID 12 (E): CB 33.758 33.758 33.630 0.128
RESID 12 (E): H 8.438 8.438 8.411 0.027
RESID 13 (V): N 126.730 126.730 126.614 0.116
RESID 13 (V): HA 3.824 3.824 4.009 -0.185
RESID 13 (V): C 176.691 176.691 175.160 1.531
RESID 13 (V): CA 64.689 64.689 64.624 0.065
RESID 13 (V): CB 31.525 31.525 31.715 -0.190
RESID 13 (V): H 8.957 8.957 8.756 0.201
RESID 14 (I): N 124.542 124.542 128.693 -4.151
RESID 14 (I): HA 4.576 4.576 4.387 0.189
RESID 14 (I): C 175.731 175.731 175.394 0.337
RESID 14 (I): CA 61.196 61.196 60.542 0.654
RESID 14 (I): CB 39.570 39.570 40.199 -0.629
RESID 14 (I): H 9.314 9.314 8.592 0.722
RESID 15 (E): N 119.317 119.317 119.912 -0.595
RESID 15 (E): HA 4.371 4.371 4.719 -0.348
RESID 15 (E): C 173.127 173.127 174.330 -1.203
RESID 15 (E): CA 56.615 56.615 54.959 1.656
RESID 15 (E): CB 34.290 34.290 33.517 0.773
RESID 15 (E): H 7.442 7.442 7.960 -0.518
RESID 16 (N): N 127.204 127.204 119.759 7.445
RESID 16 (N): HA 4.689 4.689 4.919 -0.230
RESID 16 (N): C 174.024 174.024 174.100 -0.076
RESID 16 (N): CA 53.040 53.040 52.638 0.402
RESID 16 (N): CB 37.673 37.673 39.880 -2.207
RESID 16 (N): H 9.025 9.025 8.648 0.377
RESID 17 (L): N 125.683 125.683 122.833 2.850
RESID 17 (L): HA 4.647 4.647 4.799 -0.152
RESID 17 (L): C 174.040 174.040 175.115 -1.075
RESID 17 (L): CA 53.306 53.306 51.590 1.716
RESID 17 (L): CB 37.687 37.687 43.895 -6.208
RESID 17 (L): H 8.034 8.034 7.519 0.515
RESID 18 (P): HA 4.288 4.288 4.366 -0.078
RESID 18 (P): C 176.016 176.016 176.215 -0.199
RESID 18 (P): CA 63.367 63.367 62.882 0.485
RESID 18 (P): CB 32.091 32.091 32.067 0.024
RESID 19 (N): N 116.522 116.522 113.965 2.557
RESID 19 (N): HA 4.245 4.245 4.381 -0.136
RESID 19 (N): C 174.993 174.993 174.318 0.675
RESID 19 (N): CA 53.571 53.571 53.187 0.384
RESID 19 (N): CB 36.724 36.724 36.878 -0.154
RESID 19 (N): H 8.567 8.567 8.868 -0.301
RESID 20 (A): N 118.637 118.637 116.580 2.057
RESID 20 (A): HA 3.721 3.721 3.975 -0.254
RESID 20 (A): C 175.092 175.092 176.287 -1.195
RESID 20 (A): CA 52.977 52.977 53.103 -0.126
RESID 20 (A): CB 17.104 17.104 17.767 -0.663
RESID 20 (A): H 8.525 8.525 8.256 0.269
RESID 21 (T): N 108.302 108.302 108.897 -0.595
RESID 21 (T): HA 4.885 4.885 5.421 -0.536
RESID 21 (T): C 172.847 172.847 172.858 -0.011
RESID 21 (T): CA 60.830 60.830 60.407 0.423
RESID 21 (T): CB 71.112 71.112 71.930 -0.818
RESID 21 (T): H 6.252 6.252 7.387 -1.135
RESID 23 (R): N 123.805 123.805 122.027 1.778
RESID 23 (R): HA 4.930 4.930 5.370 -0.440
RESID 23 (R): C 174.832 174.832 175.306 -0.474
RESID 23 (R): CA 56.418 56.418 55.023 1.395
RESID 23 (R): CB 31.445 31.445 32.070 -0.625
RESID 23 (R): H 8.987 8.987 9.054 -0.067
RESID 24 (V): N 127.572 127.572 120.257 7.315
RESID 24 (V): C 173.297 173.297 174.867 -1.570
RESID 24 (V): CA 60.839 60.839 59.756 1.083
RESID 24 (V): CB 34.641 34.641 34.175 0.466
RESID 24 (V): H 9.349 9.349 8.714 0.635
RESID 26 (L): HA 4.204 4.204 4.205 -0.001
RESID 26 (L): C 174.549 174.549 178.394 -3.845
RESID 26 (L): CA 56.400 56.400 55.060 1.340
RESID 26 (L): CB 36.020 36.020 41.741 -5.721
RESID 27 (E): N 119.804 119.804 117.653 2.151
RESID 27 (E): HA 4.078 4.078 4.098 -0.020
RESID 27 (E): C 176.188 176.188 177.342 -1.154
RESID 27 (E): CA 58.524 58.524 58.097 0.427
RESID 27 (E): CB 29.608 29.608 29.506 0.102
RESID 27 (E): H 8.393 8.393 8.520 -0.127
RESID 28 (N): N 113.245 113.245 117.996 -4.751
RESID 28 (N): HA 4.561 4.561 4.494 0.067
RESID 28 (N): C 176.329 176.329 175.408 0.921
RESID 28 (N): CA 52.301 52.301 53.492 -1.191
RESID 28 (N): CB 37.467 37.467 37.828 -0.361
RESID 28 (N): H 7.100 7.100 8.087 -0.987
RESID 29 (G): N 108.088 108.088 105.262 2.826
RESID 29 (G): C 174.238 174.238 173.790 0.448
RESID 29 (G): CA 45.066 45.066 44.828 0.238
RESID 29 (G): H 8.228 8.228 7.961 0.267
RESID 30 (H): N 119.594 119.594 118.862 0.732
RESID 30 (H): HA 4.542 4.542 4.595 -0.053
RESID 30 (H): C 173.598 173.598 174.824 -1.226
RESID 30 (H): CA 55.603 55.603 55.277 0.326
RESID 30 (H): CB 29.666 29.666 30.280 -0.614
RESID 30 (H): H 7.840 7.840 7.591 0.249
RESID 31 (V): N 123.476 123.476 120.186 3.290
RESID 31 (V): HA 4.988 4.988 5.089 -0.101
RESID 31 (V): C 176.217 176.217 175.148 1.069
RESID 31 (V): CA 61.348 61.348 60.480 0.868
RESID 31 (V): CB 32.608 32.608 33.097 -0.489
RESID 31 (V): H 8.384 8.384 8.436 -0.052
RESID 32 (V): N 119.944 119.944 120.211 -0.267
RESID 32 (V): HA 4.691 4.691 4.607 0.084
RESID 32 (V): C 173.802 173.802 173.981 -0.179
RESID 32 (V): CA 58.327 58.327 60.024 -1.697
RESID 32 (V): CB 35.466 35.466 34.199 1.267
RESID 32 (V): H 8.933 8.933 9.030 -0.097
RESID 33 (L): N 122.390 122.390 127.457 -5.067
RESID 33 (L): HA 5.065 5.065 5.433 -0.368
RESID 33 (L): C 173.779 173.779 175.895 -2.116
RESID 33 (L): CA 58.417 58.417 53.452 4.965
RESID 33 (L): CB 35.455 35.455 44.523 -9.068
RESID 33 (L): H 8.075 8.075 8.571 -0.496
RESID 34 (G): N 111.534 111.534 112.192 -0.658
RESID 34 (G): C 171.754 171.754 172.105 -0.351
RESID 34 (G): CA 43.752 43.752 45.543 -1.791
RESID 34 (G): H 9.710 9.710 8.707 1.003
RESID 35 (H): N 117.412 117.412 116.351 1.061
RESID 35 (H): HA 5.396 5.396 5.399 -0.003
RESID 35 (H): C 173.973 173.973 173.368 0.605
RESID 35 (H): CA 54.408 54.408 53.721 0.687
RESID 35 (H): CB 32.435 32.435 33.048 -0.613
RESID 35 (H): H 8.002 8.002 8.094 -0.092
RESID 36 (I): N 122.073 122.073 123.147 -1.074
RESID 36 (I): HA 4.340 4.340 4.478 -0.138
RESID 36 (I): C 175.549 175.549 174.417 1.132
RESID 36 (I): CA 61.351 61.351 60.179 1.171
RESID 36 (I): CB 39.145 39.145 39.629 -0.484
RESID 36 (I): H 9.102 9.102 8.102 1.000
RESID 37 (S): N 121.153 121.153 122.618 -1.465
RESID 37 (S): HA 4.519 4.519 4.801 -0.282
RESID 37 (S): C 174.975 174.975 173.225 1.750
RESID 37 (S): CA 57.656 57.656 57.370 0.286
RESID 37 (S): CB 64.856 64.856 64.979 -0.123
RESID 37 (S): H 8.474 8.474 8.581 -0.107
RESID 38 (G): N 112.083 112.083 109.687 2.396
RESID 38 (G): C 175.790 175.790 173.336 2.454
RESID 38 (G): CA 46.419 46.419 44.857 1.562
RESID 38 (G): H 8.921 8.921 8.186 0.735
RESID 39 (K): N 121.180 121.180 120.012 1.168
RESID 39 (K): HA 4.106 4.106 4.283 -0.177
RESID 39 (K): C 178.014 178.014 177.517 0.497
RESID 39 (K): CA 58.109 58.109 58.308 -0.199
RESID 39 (K): CB 32.355 32.355 32.570 -0.215
RESID 39 (K): H 8.361 8.361 8.615 -0.254
RESID 40 (M): N 118.268 118.268 117.807 0.461
RESID 40 (M): HA 4.320 4.320 4.349 -0.029
RESID 40 (M): C 177.027 177.027 177.111 -0.084
RESID 40 (M): CA 56.473 56.473 56.873 -0.400
RESID 40 (M): CB 32.505 32.505 32.368 0.137
RESID 40 (M): H 7.888 7.888 8.222 -0.334
RESID 41 (R): N 119.656 119.656 119.420 0.236
RESID 41 (R): HA 4.015 4.015 4.277 -0.262
RESID 41 (R): C 177.123 177.123 178.098 -0.975
RESID 41 (R): CA 57.762 57.762 58.310 -0.548
RESID 41 (R): CB 30.058 30.058 29.477 0.581
RESID 41 (R): H 7.872 7.872 8.339 -0.467
RESID 42 (M): N 117.106 117.106 116.442 0.664
RESID 42 (M): HA 4.218 4.218 4.094 0.124
RESID 42 (M): C 176.078 176.078 177.087 -1.009
RESID 42 (M): CA 56.295 56.295 56.864 -0.569
RESID 42 (M): CB 32.024 32.024 31.960 0.064
RESID 42 (M): H 7.839 7.839 7.787 0.052
RESID 43 (H): N 117.200 117.200 117.083 0.117
RESID 43 (H): HA 4.485 4.485 4.328 0.157
RESID 43 (H): C 174.357 174.357 174.254 0.103
RESID 43 (H): CA 55.848 55.848 56.199 -0.351
RESID 43 (H): CB 30.005 30.005 30.013 -0.008
RESID 43 (H): H 7.720 7.720 7.357 0.363
RESID 44 (Y): N 119.368 119.368 115.220 4.148
RESID 44 (Y): HA 4.342 4.342 4.212 0.130
RESID 44 (Y): C 175.078 175.078 175.698 -0.620
RESID 44 (Y): CA 58.235 58.235 58.244 -0.009
RESID 44 (Y): CB 37.896 37.896 35.007 2.889
RESID 44 (Y): H 7.817 7.817 6.988 0.829
RESID 45 (I): N 122.575 122.575 116.011 6.564
RESID 45 (I): HA 3.879 3.879 4.070 -0.191
RESID 45 (I): C 174.785 174.785 176.518 -1.733
RESID 45 (I): CA 60.823 60.823 60.307 0.516
RESID 45 (I): CB 38.901 38.901 38.323 0.578
RESID 45 (I): H 7.476 7.476 8.174 -0.698
RESID 46 (R): N 125.127 125.127 122.934 2.193
RESID 46 (R): HA 4.230 4.230 4.366 -0.136
RESID 46 (R): C 174.757 174.757 175.907 -1.150
RESID 46 (R): CA 55.795 55.795 55.969 -0.174
RESID 46 (R): CB 30.700 30.700 29.416 1.284
RESID 46 (R): H 8.112 8.112 8.487 -0.375
RESID 47 (I): N 125.531 125.531 125.827 -0.296
RESID 47 (I): HA 4.104 4.104 4.316 -0.212
RESID 47 (I): C 174.500 174.500 175.034 -0.534
RESID 47 (I): CA 60.580 60.580 60.945 -0.365
RESID 47 (I): CB 38.399 38.399 39.281 -0.882
RESID 47 (I): H 7.781 7.781 8.553 -0.772
RESID 48 (L): N 129.762 129.762 124.264 5.498
RESID 48 (L): HA 4.910 4.910 4.869 0.041
RESID 48 (L): C 174.536 174.536 173.940 0.596
RESID 48 (L): CA 60.649 60.649 51.887 8.762
RESID 48 (L): CB 38.412 38.412 42.597 -4.185
RESID 48 (L): H 8.754 8.754 8.077 0.677
RESID 49 (P): HA 3.847 3.847 4.434 -0.587
RESID 49 (P): C 177.177 177.177 177.303 -0.126
RESID 49 (P): CA 63.776 63.776 63.178 0.598
RESID 49 (P): CB 31.107 31.107 31.387 -0.280
RESID 50 (G): N 115.039 115.039 114.514 0.525
RESID 50 (G): C 174.684 174.684 173.472 1.212
RESID 50 (G): CA 44.342 44.342 44.717 -0.375
RESID 50 (G): H 9.247 9.247 8.365 0.882
RESID 51 (D): N 122.122 122.122 120.967 1.155
RESID 51 (D): HA 4.492 4.492 4.789 -0.297
RESID 51 (D): C 175.571 175.571 174.878 0.693
RESID 51 (D): CA 55.304 55.304 53.143 2.161
RESID 51 (D): CB 40.824 40.824 43.346 -2.522
RESID 51 (D): H 8.157 8.157 7.715 0.442
RESID 52 (K): N 121.252 121.252 121.092 0.160
RESID 52 (K): HA 4.982 4.982 4.951 0.031
RESID 52 (K): C 176.797 176.797 175.845 0.952
RESID 52 (K): CA 54.745 54.745 55.361 -0.616
RESID 52 (K): CB 32.236 32.236 33.688 -1.452
RESID 52 (K): H 8.501 8.501 8.459 0.042
RESID 53 (V): N 114.328 114.328 119.622 -5.294
RESID 53 (V): HA 4.849 4.849 4.637 0.212
RESID 53 (V): C 174.261 174.261 173.805 0.456
RESID 53 (V): CA 58.169 58.169 59.376 -1.207
RESID 53 (V): CB 35.670 35.670 35.576 0.094
RESID 53 (V): H 8.552 8.552 9.052 -0.500
RESID 54 (T): N 117.790 117.790 117.344 0.446
RESID 54 (T): HA 4.642 4.642 5.254 -0.612
RESID 54 (T): C 173.653 173.653 173.866 -0.213
RESID 54 (T): CA 62.276 62.276 61.781 0.496
RESID 54 (T): CB 69.042 69.042 69.890 -0.848
RESID 54 (T): H 8.421 8.421 8.087 0.334
RESID 55 (V): N 120.671 120.671 117.768 2.903
RESID 55 (V): HA 5.235 5.235 5.042 0.193
RESID 55 (V): C 174.027 174.027 174.012 0.015
RESID 55 (V): CA 57.892 57.892 59.396 -1.504
RESID 55 (V): CB 34.322 34.322 35.135 -0.813
RESID 55 (V): H 9.096 9.096 9.105 -0.009
RESID 56 (E): N 121.070 121.070 126.031 -4.961
RESID 56 (E): HA 5.185 5.185 5.298 -0.113
RESID 56 (E): C 175.974 175.974 175.756 0.218
RESID 56 (E): CA 54.352 54.352 55.141 -0.789
RESID 56 (E): CB 32.861 32.861 31.488 1.373
RESID 56 (E): H 9.094 9.094 8.427 0.667
RESID 57 (L): N 124.646 124.646 124.116 0.530
RESID 57 (L): HA 4.819 4.819 4.952 -0.133
RESID 57 (L): C 175.906 175.906 175.792 0.114
RESID 57 (L): CA 54.485 54.485 52.863 1.622
RESID 57 (L): CB 43.356 43.356 44.609 -1.253
RESID 57 (L): H 9.030 9.030 7.857 1.173
RESID 58 (T): N 115.858 115.858 110.442 5.416
RESID 58 (T): HA 4.841 4.841 5.018 -0.177
RESID 58 (T): C 174.000 174.000 174.260 -0.260
RESID 58 (T): CA 58.292 58.292 58.775 -0.483
RESID 58 (T): CB 68.768 68.768 69.363 -0.595
RESID 58 (T): H 8.743 8.743 7.853 0.890
RESID 59 (P): HA 3.986 3.986 4.201 -0.215
RESID 59 (P): C 176.595 176.595 176.664 -0.069
RESID 59 (P): CA 64.151 64.151 64.962 -0.811
RESID 59 (P): CB 31.710 31.710 31.514 0.196
RESID 60 (Y): N 113.107 113.107 117.431 -4.324
RESID 60 (Y): HA 4.379 4.379 4.376 0.003
RESID 60 (Y): C 175.399 175.399 175.833 -0.434
RESID 60 (Y): CA 57.467 57.467 59.165 -1.698
RESID 60 (Y): CB 37.610 37.610 38.083 -0.473
RESID 60 (Y): H 7.112 7.112 7.982 -0.870
RESID 61 (D): N 118.812 118.812 120.218 -1.406
RESID 61 (D): HA 4.647 4.647 4.909 -0.262
RESID 61 (D): C 175.315 175.315 175.625 -0.310
RESID 61 (D): CA 53.770 53.770 53.931 -0.161
RESID 61 (D): CB 40.718 40.718 39.268 1.450
RESID 61 (D): H 7.389 7.389 8.668 -1.279
RESID 62 (L): N 123.980 123.980 121.598 2.382
RESID 62 (L): HA 4.292 4.292 4.453 -0.161
RESID 62 (L): C 175.285 175.285 176.938 -1.653
RESID 62 (L): CA 53.827 53.827 55.409 -1.582
RESID 62 (L): CB 40.743 40.743 42.299 -1.556
RESID 62 (L): H 8.546 8.546 7.693 0.853
RESID 63 (S): N 113.177 113.177 112.209 0.968
RESID 63 (S): HA 4.506 4.506 4.622 -0.116
RESID 63 (S): C 174.295 174.295 173.627 0.668
RESID 63 (S): CA 59.561 59.561 57.971 1.590
RESID 63 (S): CB 64.377 64.377 63.055 1.322
RESID 63 (S): H 8.307 8.307 8.183 0.124
RESID 64 (R): N 121.271 121.271 117.711 3.560
RESID 64 (R): HA 4.996 4.996 4.857 0.139
RESID 64 (R): C 174.350 174.350 173.517 0.833
RESID 64 (R): CA 54.956 54.956 55.749 -0.793
RESID 64 (R): CB 32.772 32.772 31.316 1.456
RESID 64 (R): H 7.477 7.477 7.349 0.128
RESID 65 (A): N 121.899 121.899 125.891 -3.992
RESID 65 (A): HA 4.821 4.821 5.070 -0.249
RESID 65 (A): C 175.764 175.764 175.161 0.603
RESID 65 (A): CA 51.114 51.114 50.458 0.656
RESID 65 (A): CB 22.447 22.447 23.266 -0.819
RESID 65 (A): H 8.371 8.371 8.814 -0.443
RESID 66 (R): N 120.933 120.933 118.275 2.658
RESID 66 (R): HA 4.682 4.682 4.423 0.259
RESID 66 (R): C 175.669 175.669 175.340 0.329
RESID 66 (R): CA 54.202 54.202 54.514 -0.312
RESID 66 (R): CB 32.697 32.697 31.532 1.165
RESID 66 (R): H 8.531 8.531 8.602 -0.071
RESID 67 (I): N 125.277 125.277 123.849 1.428
RESID 67 (I): HA 4.532 4.532 4.026 0.506
RESID 67 (I): C 174.856 174.856 175.540 -0.684
RESID 67 (I): CA 60.726 60.726 60.779 -0.053
RESID 67 (I): CB 34.516 34.516 36.482 -1.966
RESID 67 (I): H 8.720 8.720 7.856 0.864
RESID 68 (V): N 128.292 128.292 126.152 2.140
RESID 68 (V): HA 4.672 4.672 4.029 0.643
RESID 68 (V): C 176.302 176.302 175.495 0.807
RESID 68 (V): CA 55.027 55.027 60.323 -5.296
RESID 68 (V): CB 33.695 33.695 33.965 -0.270
RESID 68 (V): H 9.141 9.141 8.471 0.670
RESID 69 (F): N 129.227 129.227 120.110 9.117
RESID 69 (F): HA 4.679 4.679 4.390 0.289
RESID 69 (F): C 176.295 176.295 176.445 -0.150
RESID 69 (F): CA 55.054 55.054 58.261 -3.207
RESID 69 (F): CB 33.698 33.698 38.926 -5.228
RESID 69 (F): H 9.256 9.256 7.730 1.526
RESID 70 (R): N 121.729 121.729 118.555 3.174
RESID 70 (R): HA 4.027 4.027 4.121 -0.094
RESID 70 (R): C 176.193 176.193 175.124 1.069
RESID 70 (R): CA 56.660 56.660 56.749 -0.089
RESID 70 (R): CB 30.010 30.010 30.178 -0.168
RESID 70 (R): H 8.277 8.277 8.440 -0.163
RESID 71 (A): N 124.554 124.554 123.532 1.022
RESID 71 (A): C 177.627 177.627 177.124 0.503
RESID 71 (A): CA 52.479 52.479 51.045 1.434
RESID 71 (A): CB 19.027 19.027 21.330 -2.303
RESID 71 (A): H 8.166 8.166 8.175 -0.009
N HA C CA CB H
RESID 3 (K): 0.788 -0.729 1.786 0.348 -2.385 -0.928
RESID 4 (D): 2.015 -0.318 1.492 0.679 -2.049 -0.408
RESID 5 (D): -0.138 -0.215 0.953 -0.126 -0.219 -0.365
RESID 6 (V): -2.117 -0.251 0.655 0.632 0.919 -0.144
RESID 7 (I): 1.202 -0.256 -0.631 -0.332 1.034 0.675
RESID 8 (Q): -2.867 1.023 0.719 -1.885 1.762 -0.102
RESID 9 (M): -3.230 -0.118 -0.769 0.721 1.981 -0.138
RESID 10 (Q): -2.539 0.315 0.234 -1.010 0.875 0.127
RESID 11 (G): -5.701 ----- -1.046 1.829 ----- 0.011
RESID 12 (E): 0.565 -0.024 -0.614 -0.250 0.128 0.027
RESID 13 (V): 0.116 -0.185 1.531 0.065 -0.190 0.201
RESID 14 (I): -4.151 0.189 0.337 0.654 -0.629 0.722
RESID 15 (E): -0.595 -0.348 -1.203 1.656 0.773 -0.518
RESID 16 (N): 7.445 -0.230 -0.076 0.402 -2.207 0.377
RESID 17 (L): 2.850 -0.152 -1.075 1.716 -6.208 0.515
RESID 18 (P): ----- -0.078 -0.199 0.485 0.024 -----
RESID 19 (N): 2.557 -0.136 0.675 0.384 -0.154 -0.301
RESID 20 (A): 2.057 -0.254 -1.195 -0.126 -0.663 0.269
RESID 21 (T): -0.595 -0.536 -0.011 0.423 -0.818 -1.135
RESID 23 (R): 1.778 -0.440 -0.474 1.395 -0.625 -0.067
RESID 24 (V): 7.315 ----- -1.570 1.083 0.466 0.635
RESID 26 (L): ----- -0.001 -3.845 1.340 -5.721 -----
RESID 27 (E): 2.151 -0.020 -1.154 0.427 0.102 -0.127
RESID 28 (N): -4.751 0.067 0.921 -1.191 -0.361 -0.987
RESID 29 (G): 2.826 ----- 0.448 0.238 ----- 0.267
RESID 30 (H): 0.732 -0.053 -1.226 0.326 -0.614 0.249
RESID 31 (V): 3.290 -0.101 1.069 0.868 -0.489 -0.052
RESID 32 (V): -0.267 0.084 -0.179 -1.697 1.267 -0.097
RESID 33 (L): -5.067 -0.368 -2.116 4.965 -9.068 -0.496
RESID 34 (G): -0.658 ----- -0.351 -1.791 ----- 1.003
RESID 35 (H): 1.061 -0.003 0.605 0.687 -0.613 -0.092
RESID 36 (I): -1.074 -0.138 1.132 1.171 -0.484 1.000
RESID 37 (S): -1.465 -0.282 1.750 0.286 -0.123 -0.107
RESID 38 (G): 2.396 ----- 2.454 1.562 ----- 0.735
RESID 39 (K): 1.168 -0.177 0.497 -0.199 -0.215 -0.254
RESID 40 (M): 0.461 -0.029 -0.084 -0.400 0.137 -0.334
RESID 41 (R): 0.236 -0.262 -0.975 -0.548 0.581 -0.467
RESID 42 (M): 0.664 0.124 -1.009 -0.569 0.064 0.052
RESID 43 (H): 0.117 0.157 0.103 -0.351 -0.008 0.363
RESID 44 (Y): 4.148 0.130 -0.620 -0.009 2.889 0.829
RESID 45 (I): 6.564 -0.191 -1.733 0.516 0.578 -0.698
RESID 46 (R): 2.193 -0.136 -1.150 -0.174 1.284 -0.375
RESID 47 (I): -0.296 -0.212 -0.534 -0.365 -0.882 -0.772
RESID 48 (L): 5.498 0.041 0.596 8.762 -4.185 0.677
RESID 49 (P): ----- -0.587 -0.126 0.598 -0.280 -----
RESID 50 (G): 0.525 ----- 1.212 -0.375 ----- 0.882
RESID 51 (D): 1.155 -0.297 0.693 2.161 -2.522 0.442
RESID 52 (K): 0.160 0.031 0.952 -0.616 -1.452 0.042
RESID 53 (V): -5.294 0.212 0.456 -1.207 0.094 -0.500
RESID 54 (T): 0.446 -0.612 -0.213 0.496 -0.848 0.334
RESID 55 (V): 2.903 0.193 0.015 -1.504 -0.813 -0.009
RESID 56 (E): -4.961 -0.113 0.218 -0.789 1.373 0.667
RESID 57 (L): 0.530 -0.133 0.114 1.622 -1.253 1.173
RESID 58 (T): 5.416 -0.177 -0.260 -0.483 -0.595 0.890
RESID 59 (P): ----- -0.215 -0.069 -0.811 0.196 -----
RESID 60 (Y): -4.324 0.003 -0.434 -1.698 -0.473 -0.870
RESID 61 (D): -1.406 -0.262 -0.310 -0.161 1.450 -1.279
RESID 62 (L): 2.382 -0.161 -1.653 -1.582 -1.556 0.853
RESID 63 (S): 0.968 -0.116 0.668 1.590 1.322 0.124
RESID 64 (R): 3.560 0.139 0.833 -0.793 1.456 0.128
RESID 65 (A): -3.992 -0.249 0.603 0.656 -0.819 -0.443
RESID 66 (R): 2.658 0.259 0.329 -0.312 1.165 -0.071
RESID 67 (I): 1.428 0.506 -0.684 -0.053 -1.966 0.864
RESID 68 (V): 2.140 0.643 0.807 -5.296 -0.270 0.670
RESID 69 (F): 9.117 0.289 -0.150 -3.207 -5.228 1.526
RESID 70 (R): 3.174 -0.094 1.069 -0.089 -0.168 -0.163
RESID 71 (A): 1.022 ----- 0.503 1.434 -2.303 -0.009
DATA CS_STAT_INFO N RMS: 3.209 ppm Count: 64 Average Difference: -0.726 +/- 3.150 ppm
DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 71 Average Difference: 0.098 +/- 0.396 ppm
DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 68 Average Difference: -0.001 +/- 1.055 ppm
DATA CS_STAT_INFO CA RMS: 1.720 ppm Count: 68 Average Difference: -0.193 +/- 1.722 ppm
DATA CS_STAT_INFO CB RMS: 2.094 ppm Count: 63 Average Difference: 0.621 +/- 2.016 ppm
DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 64 Average Difference: -0.083 +/- 0.593 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 125.535 125.535 123.865 1.670
RESID 2 (A): HA 4.243 4.243 5.372 -1.129
RESID 2 (A): C 177.715 177.715 175.420 2.295
RESID 2 (A): CA 52.443 52.443 51.283 1.160
RESID 2 (A): CB 19.244 19.244 21.557 -2.313
RESID 2 (A): H 8.245 8.245 8.917 -0.672
RESID 3 (K): N 120.509 120.509 119.769 0.740
RESID 3 (K): HA 4.208 4.208 4.415 -0.207
RESID 3 (K): C 176.294 176.294 174.045 2.249
RESID 3 (K): CA 56.446 56.446 55.496 0.950
RESID 3 (K): CB 32.804 32.804 33.918 -1.114
RESID 3 (K): H 8.233 8.233 8.299 -0.066
RESID 4 (D): N 120.299 120.299 122.166 -1.867
RESID 4 (D): HA 4.563 4.563 4.856 -0.293
RESID 4 (D): C 175.657 175.657 174.952 0.705
RESID 4 (D): CA 54.278 54.278 54.113 0.165
RESID 4 (D): CB 41.054 41.054 42.129 -1.075
RESID 4 (D): H 8.185 8.185 8.544 -0.359
RESID 5 (D): N 120.293 120.293 125.084 -4.791
RESID 5 (D): HA 4.525 4.525 4.911 -0.386
RESID 5 (D): C 175.396 175.396 174.529 0.867
RESID 5 (D): CA 54.433 54.433 54.330 0.103
RESID 5 (D): CB 41.072 41.072 41.847 -0.775
RESID 5 (D): H 8.082 8.082 8.710 -0.628
RESID 6 (V): N 116.889 116.889 117.243 -0.354
RESID 6 (V): HA 4.384 4.384 4.484 -0.100
RESID 6 (V): C 175.536 175.536 174.841 0.695
RESID 6 (V): CA 61.196 61.196 60.741 0.455
RESID 6 (V): CB 34.079 34.079 34.267 -0.188
RESID 6 (V): H 7.692 7.692 7.690 0.002
RESID 7 (I): N 123.931 123.931 120.649 3.282
RESID 7 (I): HA 4.319 4.319 4.587 -0.268
RESID 7 (I): C 174.693 174.693 174.686 0.007
RESID 7 (I): CA 59.971 59.971 60.456 -0.485
RESID 7 (I): CB 40.750 40.750 41.765 -1.015
RESID 7 (I): H 8.638 8.638 8.034 0.604
RESID 8 (Q): N 123.223 123.223 124.145 -0.922
RESID 8 (Q): HA 5.460 5.460 4.276 1.184
RESID 8 (Q): C 175.824 175.824 174.751 1.073
RESID 8 (Q): CA 54.115 54.115 55.344 -1.229
RESID 8 (Q): CB 30.721 30.721 29.000 1.721
RESID 8 (Q): H 8.381 8.381 8.427 -0.046
RESID 9 (M): N 121.931 121.931 125.223 -3.292
RESID 9 (M): HA 4.657 4.657 4.739 -0.082
RESID 9 (M): C 173.567 173.567 174.487 -0.920
RESID 9 (M): CA 54.778 54.778 53.992 0.786
RESID 9 (M): CB 38.194 38.194 37.059 1.135
RESID 9 (M): H 8.858 8.858 8.809 0.049
RESID 10 (Q): N 119.772 119.772 122.110 -2.338
RESID 10 (Q): HA 5.049 5.049 4.571 0.478
RESID 10 (Q): C 175.878 175.878 175.150 0.728
RESID 10 (Q): CA 54.620 54.620 54.981 -0.361
RESID 10 (Q): CB 30.978 30.978 28.731 2.247
RESID 10 (Q): H 8.768 8.768 8.856 -0.088
RESID 11 (G): N 106.316 106.316 110.218 -3.902
RESID 11 (G): C 170.761 170.761 171.939 -1.178
RESID 11 (G): CA 45.623 45.623 43.969 1.654
RESID 11 (G): H 8.708 8.708 8.650 0.058
RESID 12 (E): N 120.360 120.360 119.252 1.108
RESID 12 (E): HA 5.135 5.135 5.072 0.063
RESID 12 (E): C 175.783 175.783 175.960 -0.177
RESID 12 (E): CA 53.581 53.581 54.326 -0.745
RESID 12 (E): CB 33.758 33.758 33.926 -0.168
RESID 12 (E): H 8.438 8.438 8.457 -0.019
RESID 13 (V): N 126.730 126.730 125.586 1.144
RESID 13 (V): HA 3.824 3.824 4.204 -0.380
RESID 13 (V): C 176.691 176.691 176.469 0.222
RESID 13 (V): CA 64.689 64.689 64.996 -0.307
RESID 13 (V): CB 31.525 31.525 31.721 -0.196
RESID 13 (V): H 8.957 8.957 8.729 0.228
RESID 14 (I): N 124.542 124.542 128.454 -3.912
RESID 14 (I): HA 4.576 4.576 4.460 0.116
RESID 14 (I): C 175.731 175.731 175.495 0.236
RESID 14 (I): CA 61.196 61.196 60.422 0.774
RESID 14 (I): CB 39.570 39.570 40.102 -0.533
RESID 14 (I): H 9.314 9.314 8.880 0.434
RESID 15 (E): N 119.317 119.317 119.219 0.098
RESID 15 (E): HA 4.371 4.371 4.632 -0.261
RESID 15 (E): C 173.127 173.127 174.059 -0.932
RESID 15 (E): CA 56.615 56.615 55.243 1.372
RESID 15 (E): CB 34.290 34.290 33.178 1.112
RESID 15 (E): H 7.442 7.442 7.693 -0.251
RESID 16 (N): N 127.204 127.204 120.213 6.991
RESID 16 (N): HA 4.689 4.689 4.773 -0.084
RESID 16 (N): C 174.024 174.024 174.288 -0.264
RESID 16 (N): CA 53.040 53.040 52.300 0.740
RESID 16 (N): CB 37.673 37.673 39.403 -1.730
RESID 16 (N): H 9.025 9.025 8.604 0.421
RESID 17 (L): N 125.683 125.683 119.946 5.737
RESID 17 (L): HA 4.647 4.647 4.942 -0.295
RESID 17 (L): C 174.040 174.040 174.568 -0.528
RESID 17 (L): CA 53.306 53.306 51.146 2.160
RESID 17 (L): CB 37.687 37.687 43.163 -5.476
RESID 17 (L): H 8.034 8.034 7.683 0.351
RESID 18 (P): HA 4.288 4.288 4.416 -0.128
RESID 18 (P): C 176.016 176.016 176.694 -0.678
RESID 18 (P): CA 63.367 63.367 62.877 0.491
RESID 18 (P): CB 32.091 32.091 32.179 -0.088
RESID 19 (N): N 116.522 116.522 113.363 3.159
RESID 19 (N): HA 4.245 4.245 4.359 -0.114
RESID 19 (N): C 174.993 174.993 175.154 -0.161
RESID 19 (N): CA 53.571 53.571 53.789 -0.218
RESID 19 (N): CB 36.724 36.724 36.733 -0.009
RESID 19 (N): H 8.567 8.567 8.597 -0.030
RESID 20 (A): N 118.637 118.637 114.907 3.730
RESID 20 (A): HA 3.721 3.721 3.986 -0.265
RESID 20 (A): C 175.092 175.092 176.315 -1.223
RESID 20 (A): CA 52.977 52.977 53.505 -0.527
RESID 20 (A): CB 17.104 17.104 18.027 -0.923
RESID 20 (A): H 8.525 8.525 8.415 0.110
RESID 21 (T): N 108.302 108.302 111.853 -3.551
RESID 21 (T): HA 4.885 4.885 5.300 -0.415
RESID 21 (T): C 172.847 172.847 173.626 -0.779
RESID 21 (T): CA 60.830 60.830 61.044 -0.213
RESID 21 (T): CB 71.112 71.112 70.665 0.447
RESID 21 (T): H 6.252 6.252 7.255 -1.003
RESID 23 (R): N 123.805 123.805 120.935 2.870
RESID 23 (R): HA 4.930 4.930 5.568 -0.638
RESID 23 (R): C 174.832 174.832 174.740 0.092
RESID 23 (R): CA 56.418 56.418 54.835 1.583
RESID 23 (R): CB 31.445 31.445 33.625 -2.180
RESID 23 (R): H 8.987 8.987 8.372 0.615
RESID 24 (V): N 127.572 127.572 124.115 3.457
RESID 24 (V): C 173.297 173.297 174.800 -1.503
RESID 24 (V): CA 60.839 60.839 60.292 0.547
RESID 24 (V): CB 34.641 34.641 35.626 -0.985
RESID 24 (V): H 9.349 9.349 8.764 0.585
RESID 26 (L): HA 4.204 4.204 4.313 -0.109
RESID 26 (L): C 174.549 174.549 178.432 -3.883
RESID 26 (L): CA 56.400 56.400 54.679 1.721
RESID 26 (L): CB 36.020 36.020 42.322 -6.302
RESID 27 (E): N 119.804 119.804 118.435 1.369
RESID 27 (E): HA 4.078 4.078 4.177 -0.099
RESID 27 (E): C 176.188 176.188 177.583 -1.395
RESID 27 (E): CA 58.524 58.524 58.138 0.386
RESID 27 (E): CB 29.608 29.608 29.432 0.176
RESID 27 (E): H 8.393 8.393 8.786 -0.393
RESID 28 (N): N 113.245 113.245 118.147 -4.902
RESID 28 (N): HA 4.561 4.561 4.535 0.026
RESID 28 (N): C 176.329 176.329 175.813 0.516
RESID 28 (N): CA 52.301 52.301 54.318 -2.017
RESID 28 (N): CB 37.467 37.467 38.329 -0.862
RESID 28 (N): H 7.100 7.100 8.448 -1.348
RESID 29 (G): N 108.088 108.088 105.696 2.392
RESID 29 (G): C 174.238 174.238 173.639 0.599
RESID 29 (G): CA 45.066 45.066 45.175 -0.109
RESID 29 (G): H 8.228 8.228 8.169 0.059
RESID 30 (H): N 119.594 119.594 117.699 1.895
RESID 30 (H): HA 4.542 4.542 4.694 -0.152
RESID 30 (H): C 173.598 173.598 174.617 -1.019
RESID 30 (H): CA 55.603 55.603 54.488 1.115
RESID 30 (H): CB 29.666 29.666 30.533 -0.867
RESID 30 (H): H 7.840 7.840 7.808 0.032
RESID 31 (V): N 123.476 123.476 116.828 6.648
RESID 31 (V): HA 4.988 4.988 4.599 0.389
RESID 31 (V): C 176.217 176.217 175.429 0.788
RESID 31 (V): CA 61.348 61.348 60.850 0.498
RESID 31 (V): CB 32.608 32.608 33.683 -1.075
RESID 31 (V): H 8.384 8.384 8.320 0.064
RESID 32 (V): N 119.944 119.944 119.299 0.645
RESID 32 (V): HA 4.691 4.691 4.469 0.222
RESID 32 (V): C 173.802 173.802 174.810 -1.008
RESID 32 (V): CA 58.327 58.327 59.732 -1.405
RESID 32 (V): CB 35.466 35.466 33.853 1.613
RESID 32 (V): H 8.933 8.933 8.874 0.059
RESID 33 (L): N 122.390 122.390 125.392 -3.002
RESID 33 (L): HA 5.065 5.065 5.179 -0.114
RESID 33 (L): C 173.779 173.779 177.278 -3.499
RESID 33 (L): CA 58.417 58.417 54.057 4.360
RESID 33 (L): CB 35.455 35.455 42.516 -7.061
RESID 33 (L): H 8.075 8.075 8.590 -0.515
RESID 34 (G): N 111.534 111.534 110.952 0.582
RESID 34 (G): C 171.754 171.754 172.193 -0.439
RESID 34 (G): CA 43.752 43.752 44.991 -1.239
RESID 34 (G): H 9.710 9.710 8.936 0.774
RESID 35 (H): N 117.412 117.412 114.688 2.724
RESID 35 (H): HA 5.396 5.396 5.138 0.258
RESID 35 (H): C 173.973 173.973 173.640 0.333
RESID 35 (H): CA 54.408 54.408 54.847 -0.439
RESID 35 (H): CB 32.435 32.435 32.660 -0.225
RESID 35 (H): H 8.002 8.002 7.728 0.274
RESID 36 (I): N 122.073 122.073 122.974 -0.901
RESID 36 (I): HA 4.340 4.340 4.364 -0.024
RESID 36 (I): C 175.549 175.549 175.217 0.332
RESID 36 (I): CA 61.351 61.351 60.012 1.339
RESID 36 (I): CB 39.145 39.145 39.670 -0.525
RESID 36 (I): H 9.102 9.102 8.606 0.496
RESID 37 (S): N 121.153 121.153 123.013 -1.860
RESID 37 (S): HA 4.519 4.519 4.778 -0.259
RESID 37 (S): C 174.975 174.975 172.825 2.150
RESID 37 (S): CA 57.656 57.656 57.866 -0.210
RESID 37 (S): CB 64.856 64.856 65.245 -0.389
RESID 37 (S): H 8.474 8.474 8.938 -0.464
RESID 38 (G): N 112.083 112.083 109.497 2.586
RESID 38 (G): C 175.790 175.790 173.623 2.167
RESID 38 (G): CA 46.419 46.419 44.753 1.666
RESID 38 (G): H 8.921 8.921 8.175 0.746
RESID 39 (K): N 121.180 121.180 117.800 3.380
RESID 39 (K): HA 4.106 4.106 4.292 -0.186
RESID 39 (K): C 178.014 178.014 177.087 0.927
RESID 39 (K): CA 58.109 58.109 57.239 0.870
RESID 39 (K): CB 32.355 32.355 32.909 -0.554
RESID 39 (K): H 8.361 8.361 8.485 -0.124
RESID 40 (M): N 118.268 118.268 117.495 0.773
RESID 40 (M): HA 4.320 4.320 4.457 -0.137
RESID 40 (M): C 177.027 177.027 178.033 -1.006
RESID 40 (M): CA 56.473 56.473 56.511 -0.038
RESID 40 (M): CB 32.505 32.505 32.550 -0.045
RESID 40 (M): H 7.888 7.888 8.195 -0.307
RESID 41 (R): N 119.656 119.656 119.728 -0.072
RESID 41 (R): HA 4.015 4.015 4.258 -0.243
RESID 41 (R): C 177.123 177.123 177.539 -0.416
RESID 41 (R): CA 57.762 57.762 58.305 -0.543
RESID 41 (R): CB 30.058 30.058 29.333 0.725
RESID 41 (R): H 7.872 7.872 8.407 -0.535
RESID 42 (M): N 117.106 117.106 117.823 -0.717
RESID 42 (M): HA 4.218 4.218 4.387 -0.169
RESID 42 (M): C 176.078 176.078 176.447 -0.369
RESID 42 (M): CA 56.295 56.295 56.138 0.157
RESID 42 (M): CB 32.024 32.024 32.252 -0.228
RESID 42 (M): H 7.839 7.839 7.903 -0.064
RESID 43 (H): N 117.200 117.200 119.045 -1.845
RESID 43 (H): HA 4.485 4.485 4.391 0.094
RESID 43 (H): C 174.357 174.357 174.099 0.258
RESID 43 (H): CA 55.848 55.848 56.123 -0.275
RESID 43 (H): CB 30.005 30.005 29.432 0.573
RESID 43 (H): H 7.720 7.720 7.379 0.341
RESID 44 (Y): N 119.368 119.368 116.070 3.298
RESID 44 (Y): HA 4.342 4.342 4.244 0.098
RESID 44 (Y): C 175.078 175.078 175.992 -0.914
RESID 44 (Y): CA 58.235 58.235 58.390 -0.155
RESID 44 (Y): CB 37.896 37.896 34.997 2.899
RESID 44 (Y): H 7.817 7.817 7.672 0.145
RESID 45 (I): N 122.575 122.575 114.564 8.011
RESID 45 (I): HA 3.879 3.879 4.236 -0.357
RESID 45 (I): C 174.785 174.785 176.206 -1.421
RESID 45 (I): CA 60.823 60.823 60.924 -0.101
RESID 45 (I): CB 38.901 38.901 38.696 0.205
RESID 45 (I): H 7.476 7.476 7.819 -0.343
RESID 46 (R): N 125.127 125.127 125.334 -0.207
RESID 46 (R): HA 4.230 4.230 4.490 -0.260
RESID 46 (R): C 174.757 174.757 175.555 -0.798
RESID 46 (R): CA 55.795 55.795 56.080 -0.285
RESID 46 (R): CB 30.700 30.700 31.096 -0.396
RESID 46 (R): H 8.112 8.112 8.381 -0.269
RESID 47 (I): N 125.531 125.531 122.016 3.515
RESID 47 (I): HA 4.104 4.104 4.356 -0.252
RESID 47 (I): C 174.500 174.500 175.083 -0.583
RESID 47 (I): CA 60.580 60.580 60.671 -0.091
RESID 47 (I): CB 38.399 38.399 40.088 -1.689
RESID 47 (I): H 7.781 7.781 8.445 -0.664
RESID 48 (L): N 129.762 129.762 124.385 5.377
RESID 48 (L): HA 4.910 4.910 4.929 -0.019
RESID 48 (L): C 174.536 174.536 174.378 0.158
RESID 48 (L): CA 60.649 60.649 51.521 9.128
RESID 48 (L): CB 38.412 38.412 45.192 -6.780
RESID 48 (L): H 8.754 8.754 8.287 0.468
RESID 49 (P): HA 3.847 3.847 4.370 -0.523
RESID 49 (P): C 177.177 177.177 177.177 0.000
RESID 49 (P): CA 63.776 63.776 63.616 0.160
RESID 49 (P): CB 31.107 31.107 31.722 -0.615
RESID 50 (G): N 115.039 115.039 113.967 1.072
RESID 50 (G): C 174.684 174.684 174.490 0.194
RESID 50 (G): CA 44.342 44.342 44.829 -0.487
RESID 50 (G): H 9.247 9.247 8.332 0.915
RESID 51 (D): N 122.122 122.122 121.830 0.292
RESID 51 (D): HA 4.492 4.492 4.499 -0.007
RESID 51 (D): C 175.571 175.571 175.565 0.006
RESID 51 (D): CA 55.304 55.304 55.150 0.154
RESID 51 (D): CB 40.824 40.824 41.983 -1.159
RESID 51 (D): H 8.157 8.157 7.596 0.561
RESID 52 (K): N 121.252 121.252 124.271 -3.019
RESID 52 (K): HA 4.982 4.982 4.660 0.322
RESID 52 (K): C 176.797 176.797 176.546 0.251
RESID 52 (K): CA 54.745 54.745 56.576 -1.831
RESID 52 (K): CB 32.236 32.236 32.783 -0.548
RESID 52 (K): H 8.501 8.501 8.465 0.036
RESID 53 (V): N 114.328 114.328 119.778 -5.450
RESID 53 (V): HA 4.849 4.849 4.615 0.234
RESID 53 (V): C 174.261 174.261 173.970 0.291
RESID 53 (V): CA 58.169 58.169 59.458 -1.289
RESID 53 (V): CB 35.670 35.670 35.957 -0.287
RESID 53 (V): H 8.552 8.552 8.996 -0.444
RESID 54 (T): N 117.790 117.790 118.207 -0.417
RESID 54 (T): HA 4.642 4.642 5.193 -0.551
RESID 54 (T): C 173.653 173.653 173.766 -0.113
RESID 54 (T): CA 62.276 62.276 62.601 -0.325
RESID 54 (T): CB 69.042 69.042 69.808 -0.766
RESID 54 (T): H 8.421 8.421 8.102 0.319
RESID 55 (V): N 120.671 120.671 118.969 1.702
RESID 55 (V): HA 5.235 5.235 5.025 0.210
RESID 55 (V): C 174.027 174.027 174.240 -0.213
RESID 55 (V): CA 57.892 57.892 59.807 -1.915
RESID 55 (V): CB 34.322 34.322 35.629 -1.307
RESID 55 (V): H 9.096 9.096 8.890 0.206
RESID 56 (E): N 121.070 121.070 125.943 -4.873
RESID 56 (E): HA 5.185 5.185 4.983 0.202
RESID 56 (E): C 175.974 175.974 174.747 1.227
RESID 56 (E): CA 54.352 54.352 55.336 -0.983
RESID 56 (E): CB 32.861 32.861 32.086 0.775
RESID 56 (E): H 9.094 9.094 8.447 0.647
RESID 57 (L): N 124.646 124.646 128.027 -3.381
RESID 57 (L): HA 4.819 4.819 4.797 0.022
RESID 57 (L): C 175.906 175.906 175.284 0.622
RESID 57 (L): CA 54.485 54.485 53.296 1.189
RESID 57 (L): CB 43.356 43.356 46.499 -3.143
RESID 57 (L): H 9.030 9.030 7.872 1.158
RESID 58 (T): N 115.858 115.858 114.850 1.008
RESID 58 (T): HA 4.841 4.841 5.329 -0.488
RESID 58 (T): C 174.000 174.000 173.980 0.020
RESID 58 (T): CA 58.292 58.292 58.550 -0.258
RESID 58 (T): CB 68.768 68.768 69.240 -0.472
RESID 58 (T): H 8.743 8.743 7.866 0.877
RESID 59 (P): HA 3.986 3.986 4.286 -0.300
RESID 59 (P): C 176.595 176.595 177.225 -0.630
RESID 59 (P): CA 64.151 64.151 65.186 -1.035
RESID 59 (P): CB 31.710 31.710 31.816 -0.106
RESID 60 (Y): N 113.107 113.107 119.044 -5.937
RESID 60 (Y): HA 4.379 4.379 4.325 0.054
RESID 60 (Y): C 175.399 175.399 175.625 -0.226
RESID 60 (Y): CA 57.467 57.467 60.307 -2.841
RESID 60 (Y): CB 37.610 37.610 38.765 -1.155
RESID 60 (Y): H 7.112 7.112 8.356 -1.244
RESID 61 (D): N 118.812 118.812 119.064 -0.252
RESID 61 (D): HA 4.647 4.647 4.621 0.026
RESID 61 (D): C 175.315 175.315 175.006 0.309
RESID 61 (D): CA 53.770 53.770 53.750 0.020
RESID 61 (D): CB 40.718 40.718 40.282 0.436
RESID 61 (D): H 7.389 7.389 8.068 -0.679
RESID 62 (L): N 123.980 123.980 122.500 1.480
RESID 62 (L): HA 4.292 4.292 4.407 -0.115
RESID 62 (L): C 175.285 175.285 176.343 -1.058
RESID 62 (L): CA 53.827 53.827 55.189 -1.362
RESID 62 (L): CB 40.743 40.743 42.946 -2.203
RESID 62 (L): H 8.546 8.546 7.769 0.777
RESID 63 (S): N 113.177 113.177 112.410 0.767
RESID 63 (S): HA 4.506 4.506 4.520 -0.014
RESID 63 (S): C 174.295 174.295 173.461 0.834
RESID 63 (S): CA 59.561 59.561 57.504 2.057
RESID 63 (S): CB 64.377 64.377 62.251 2.126
RESID 63 (S): H 8.307 8.307 8.173 0.134
RESID 64 (R): N 121.271 121.271 117.333 3.938
RESID 64 (R): HA 4.996 4.996 4.982 0.014
RESID 64 (R): C 174.350 174.350 173.578 0.772
RESID 64 (R): CA 54.956 54.956 55.638 -0.682
RESID 64 (R): CB 32.772 32.772 31.532 1.240
RESID 64 (R): H 7.477 7.477 7.265 0.212
RESID 65 (A): N 121.899 121.899 125.456 -3.557
RESID 65 (A): HA 4.821 4.821 5.061 -0.240
RESID 65 (A): C 175.764 175.764 175.273 0.491
RESID 65 (A): CA 51.114 51.114 50.243 0.871
RESID 65 (A): CB 22.447 22.447 23.248 -0.801
RESID 65 (A): H 8.371 8.371 8.685 -0.314
RESID 66 (R): N 120.933 120.933 118.688 2.245
RESID 66 (R): HA 4.682 4.682 4.414 0.268
RESID 66 (R): C 175.669 175.669 175.116 0.553
RESID 66 (R): CA 54.202 54.202 54.470 -0.268
RESID 66 (R): CB 32.697 32.697 31.566 1.131
RESID 66 (R): H 8.531 8.531 8.544 -0.013
RESID 67 (I): N 125.277 125.277 124.219 1.058
RESID 67 (I): HA 4.532 4.532 4.011 0.521
RESID 67 (I): C 174.856 174.856 175.611 -0.755
RESID 67 (I): CA 60.726 60.726 61.004 -0.278
RESID 67 (I): CB 34.516 34.516 36.689 -2.173
RESID 67 (I): H 8.720 8.720 7.838 0.882
RESID 68 (V): N 128.292 128.292 126.873 1.419
RESID 68 (V): HA 4.672 4.672 4.003 0.669
RESID 68 (V): C 176.302 176.302 176.187 0.115
RESID 68 (V): CA 55.027 55.027 60.224 -5.197
RESID 68 (V): CB 33.695 33.695 34.453 -0.758
RESID 68 (V): H 9.141 9.141 8.323 0.818
RESID 69 (F): N 129.227 129.227 122.412 6.815
RESID 69 (F): HA 4.679 4.679 4.367 0.312
RESID 69 (F): C 176.295 176.295 176.326 -0.031
RESID 69 (F): CA 55.054 55.054 57.804 -2.751
RESID 69 (F): CB 33.698 33.698 38.623 -4.925
RESID 69 (F): H 9.256 9.256 7.811 1.445
RESID 70 (R): N 121.729 121.729 118.666 3.063
RESID 70 (R): HA 4.027 4.027 4.117 -0.090
RESID 70 (R): C 176.193 176.193 176.366 -0.173
RESID 70 (R): CA 56.660 56.660 56.998 -0.338
RESID 70 (R): CB 30.010 30.010 30.137 -0.127
RESID 70 (R): H 8.277 8.277 8.577 -0.300
RESID 71 (A): N 124.554 124.554 122.308 2.246
RESID 71 (A): C 177.627 177.627 176.767 0.860
RESID 71 (A): CA 52.479 52.479 51.153 1.326
RESID 71 (A): CB 19.027 19.027 18.978 0.049
RESID 71 (A): H 8.166 8.166 8.157 0.009
N HA C CA CB H
RESID 3 (K): 0.740 -0.207 2.249 0.950 -1.114 -0.066
RESID 4 (D): -1.867 -0.293 0.705 0.165 -1.075 -0.359
RESID 5 (D): -4.791 -0.386 0.867 0.103 -0.775 -0.628
RESID 6 (V): -0.354 -0.100 0.695 0.455 -0.188 0.002
RESID 7 (I): 3.282 -0.268 0.007 -0.485 -1.015 0.604
RESID 8 (Q): -0.922 1.184 1.073 -1.229 1.721 -0.046
RESID 9 (M): -3.292 -0.082 -0.920 0.786 1.135 0.049
RESID 10 (Q): -2.338 0.478 0.728 -0.361 2.247 -0.088
RESID 11 (G): -3.902 ----- -1.178 1.654 ----- 0.058
RESID 12 (E): 1.108 0.063 -0.177 -0.745 -0.168 -0.019
RESID 13 (V): 1.144 -0.380 0.222 -0.307 -0.196 0.228
RESID 14 (I): -3.912 0.116 0.236 0.774 -0.533 0.434
RESID 15 (E): 0.098 -0.261 -0.932 1.372 1.112 -0.251
RESID 16 (N): 6.991 -0.084 -0.264 0.740 -1.730 0.421
RESID 17 (L): 5.737 -0.295 -0.528 2.160 -5.476 0.351
RESID 18 (P): ----- -0.128 -0.678 0.491 -0.088 -----
RESID 19 (N): 3.159 -0.114 -0.161 -0.218 -0.009 -0.030
RESID 20 (A): 3.730 -0.265 -1.223 -0.527 -0.923 0.110
RESID 21 (T): -3.551 -0.415 -0.779 -0.213 0.447 -1.003
RESID 23 (R): 2.870 -0.638 0.092 1.583 -2.180 0.615
RESID 24 (V): 3.457 ----- -1.503 0.547 -0.985 0.585
RESID 26 (L): ----- -0.109 -3.883 1.721 -6.302 -----
RESID 27 (E): 1.369 -0.099 -1.395 0.386 0.176 -0.393
RESID 28 (N): -4.902 0.026 0.516 -2.017 -0.862 -1.348
RESID 29 (G): 2.392 ----- 0.599 -0.109 ----- 0.059
RESID 30 (H): 1.895 -0.152 -1.019 1.115 -0.867 0.032
RESID 31 (V): 6.648 0.389 0.788 0.498 -1.075 0.064
RESID 32 (V): 0.645 0.222 -1.008 -1.405 1.613 0.059
RESID 33 (L): -3.002 -0.114 -3.499 4.360 -7.061 -0.515
RESID 34 (G): 0.582 ----- -0.439 -1.239 ----- 0.774
RESID 35 (H): 2.724 0.258 0.333 -0.439 -0.225 0.274
RESID 36 (I): -0.901 -0.024 0.332 1.339 -0.525 0.496
RESID 37 (S): -1.860 -0.259 2.150 -0.210 -0.389 -0.464
RESID 38 (G): 2.586 ----- 2.167 1.666 ----- 0.746
RESID 39 (K): 3.380 -0.186 0.927 0.870 -0.554 -0.124
RESID 40 (M): 0.773 -0.137 -1.006 -0.038 -0.045 -0.307
RESID 41 (R): -0.072 -0.243 -0.416 -0.543 0.725 -0.535
RESID 42 (M): -0.717 -0.169 -0.369 0.157 -0.228 -0.064
RESID 43 (H): -1.845 0.094 0.258 -0.275 0.573 0.341
RESID 44 (Y): 3.298 0.098 -0.914 -0.155 2.899 0.145
RESID 45 (I): 8.011 -0.357 -1.421 -0.101 0.205 -0.343
RESID 46 (R): -0.207 -0.260 -0.798 -0.285 -0.396 -0.269
RESID 47 (I): 3.515 -0.252 -0.583 -0.091 -1.689 -0.664
RESID 48 (L): 5.377 -0.019 0.158 9.128 -6.780 0.468
RESID 49 (P): ----- -0.523 0.000 0.160 -0.615 -----
RESID 50 (G): 1.072 ----- 0.194 -0.487 ----- 0.915
RESID 51 (D): 0.292 -0.007 0.006 0.154 -1.159 0.561
RESID 52 (K): -3.019 0.322 0.251 -1.831 -0.548 0.036
RESID 53 (V): -5.450 0.234 0.291 -1.289 -0.287 -0.444
RESID 54 (T): -0.417 -0.551 -0.113 -0.325 -0.766 0.319
RESID 55 (V): 1.702 0.210 -0.213 -1.915 -1.307 0.206
RESID 56 (E): -4.873 0.202 1.227 -0.983 0.775 0.647
RESID 57 (L): -3.381 0.022 0.622 1.189 -3.143 1.158
RESID 58 (T): 1.008 -0.488 0.020 -0.258 -0.472 0.877
RESID 59 (P): ----- -0.300 -0.630 -1.035 -0.106 -----
RESID 60 (Y): -5.937 0.054 -0.226 -2.841 -1.155 -1.244
RESID 61 (D): -0.252 0.026 0.309 0.020 0.436 -0.679
RESID 62 (L): 1.480 -0.115 -1.058 -1.362 -2.203 0.777
RESID 63 (S): 0.767 -0.014 0.834 2.057 2.126 0.134
RESID 64 (R): 3.938 0.014 0.772 -0.682 1.240 0.212
RESID 65 (A): -3.557 -0.240 0.491 0.871 -0.801 -0.314
RESID 66 (R): 2.245 0.268 0.553 -0.268 1.131 -0.013
RESID 67 (I): 1.058 0.521 -0.755 -0.278 -2.173 0.882
RESID 68 (V): 1.419 0.669 0.115 -5.197 -0.758 0.818
RESID 69 (F): 6.815 0.312 -0.031 -2.751 -4.925 1.445
RESID 70 (R): 3.063 -0.090 -0.173 -0.338 -0.127 -0.300
RESID 71 (A): 2.246 ----- 0.860 1.326 0.049 0.009
DATA CS_STAT_INFO N RMS: 3.269 ppm Count: 64 Average Difference: -0.609 +/- 3.237 ppm
DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 71 Average Difference: 0.086 +/- 0.427 ppm
DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 68 Average Difference: 0.064 +/- 1.074 ppm
DATA CS_STAT_INFO CA RMS: 1.735 ppm Count: 68 Average Difference: -0.105 +/- 1.745 ppm
DATA CS_STAT_INFO CB RMS: 2.082 ppm Count: 63 Average Difference: 0.757 +/- 1.955 ppm
DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 64 Average Difference: -0.074 +/- 0.551 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 125.535 125.535 123.827 1.708
RESID 2 (A): HA 4.243 4.243 5.339 -1.096
RESID 2 (A): C 177.715 177.715 176.036 1.679
RESID 2 (A): CA 52.443 52.443 51.536 0.907
RESID 2 (A): CB 19.244 19.244 21.912 -2.668
RESID 2 (A): H 8.245 8.245 8.400 -0.155
RESID 3 (K): N 120.509 120.509 118.773 1.736
RESID 3 (K): HA 4.208 4.208 4.455 -0.247
RESID 3 (K): C 176.294 176.294 174.307 1.987
RESID 3 (K): CA 56.446 56.446 55.796 0.650
RESID 3 (K): CB 32.804 32.804 34.206 -1.402
RESID 3 (K): H 8.233 8.233 8.431 -0.198
RESID 4 (D): N 120.299 120.299 121.516 -1.217
RESID 4 (D): HA 4.563 4.563 4.821 -0.258
RESID 4 (D): C 175.657 175.657 174.995 0.662
RESID 4 (D): CA 54.278 54.278 54.079 0.199
RESID 4 (D): CB 41.054 41.054 41.734 -0.680
RESID 4 (D): H 8.185 8.185 8.482 -0.297
RESID 5 (D): N 120.293 120.293 125.112 -4.819
RESID 5 (D): HA 4.525 4.525 4.907 -0.382
RESID 5 (D): C 175.396 175.396 174.941 0.455
RESID 5 (D): CA 54.433 54.433 53.945 0.488
RESID 5 (D): CB 41.072 41.072 40.813 0.259
RESID 5 (D): H 8.082 8.082 8.740 -0.658
RESID 6 (V): N 116.889 116.889 115.275 1.614
RESID 6 (V): HA 4.384 4.384 4.501 -0.117
RESID 6 (V): C 175.536 175.536 174.758 0.778
RESID 6 (V): CA 61.196 61.196 60.423 0.772
RESID 6 (V): CB 34.079 34.079 34.540 -0.461
RESID 6 (V): H 7.692 7.692 7.505 0.187
RESID 7 (I): N 123.931 123.931 120.181 3.750
RESID 7 (I): HA 4.319 4.319 4.652 -0.333
RESID 7 (I): C 174.693 174.693 174.996 -0.303
RESID 7 (I): CA 59.971 59.971 60.516 -0.545
RESID 7 (I): CB 40.750 40.750 41.192 -0.442
RESID 7 (I): H 8.638 8.638 8.173 0.465
RESID 8 (Q): N 123.223 123.223 124.783 -1.560
RESID 8 (Q): HA 5.460 5.460 4.408 1.052
RESID 8 (Q): C 175.824 175.824 175.297 0.527
RESID 8 (Q): CA 54.115 54.115 55.510 -1.395
RESID 8 (Q): CB 30.721 30.721 29.393 1.328
RESID 8 (Q): H 8.381 8.381 8.344 0.037
RESID 9 (M): N 121.931 121.931 123.633 -1.702
RESID 9 (M): HA 4.657 4.657 4.752 -0.095
RESID 9 (M): C 173.567 173.567 175.019 -1.452
RESID 9 (M): CA 54.778 54.778 54.468 0.310
RESID 9 (M): CB 38.194 38.194 35.783 2.411
RESID 9 (M): H 8.858 8.858 9.040 -0.182
RESID 10 (Q): N 119.772 119.772 120.716 -0.944
RESID 10 (Q): HA 5.049 5.049 4.538 0.511
RESID 10 (Q): C 175.878 175.878 175.264 0.614
RESID 10 (Q): CA 54.620 54.620 55.296 -0.676
RESID 10 (Q): CB 30.978 30.978 29.532 1.446
RESID 10 (Q): H 8.768 8.768 8.606 0.162
RESID 11 (G): N 106.316 106.316 111.354 -5.038
RESID 11 (G): C 170.761 170.761 171.796 -1.035
RESID 11 (G): CA 45.623 45.623 43.907 1.716
RESID 11 (G): H 8.708 8.708 8.790 -0.082
RESID 12 (E): N 120.360 120.360 119.511 0.849
RESID 12 (E): HA 5.135 5.135 5.244 -0.109
RESID 12 (E): C 175.783 175.783 175.945 -0.162
RESID 12 (E): CA 53.581 53.581 54.039 -0.458
RESID 12 (E): CB 33.758 33.758 34.195 -0.437
RESID 12 (E): H 8.438 8.438 8.629 -0.191
RESID 13 (V): N 126.730 126.730 125.748 0.982
RESID 13 (V): HA 3.824 3.824 4.195 -0.371
RESID 13 (V): C 176.691 176.691 175.626 1.065
RESID 13 (V): CA 64.689 64.689 64.643 0.046
RESID 13 (V): CB 31.525 31.525 32.148 -0.623
RESID 13 (V): H 8.957 8.957 8.770 0.187
RESID 14 (I): N 124.542 124.542 127.540 -2.998
RESID 14 (I): HA 4.576 4.576 4.490 0.086
RESID 14 (I): C 175.731 175.731 175.166 0.565
RESID 14 (I): CA 61.196 61.196 60.651 0.545
RESID 14 (I): CB 39.570 39.570 40.597 -1.027
RESID 14 (I): H 9.314 9.314 8.946 0.368
RESID 15 (E): N 119.317 119.317 119.470 -0.153
RESID 15 (E): HA 4.371 4.371 4.666 -0.295
RESID 15 (E): C 173.127 173.127 174.512 -1.385
RESID 15 (E): CA 56.615 56.615 55.090 1.525
RESID 15 (E): CB 34.290 34.290 33.573 0.717
RESID 15 (E): H 7.442 7.442 7.662 -0.221
RESID 16 (N): N 127.204 127.204 121.437 5.767
RESID 16 (N): HA 4.689 4.689 5.136 -0.447
RESID 16 (N): C 174.024 174.024 174.303 -0.279
RESID 16 (N): CA 53.040 53.040 53.059 -0.019
RESID 16 (N): CB 37.673 37.673 40.466 -2.793
RESID 16 (N): H 9.025 9.025 8.783 0.242
RESID 17 (L): N 125.683 125.683 122.921 2.762
RESID 17 (L): HA 4.647 4.647 4.927 -0.280
RESID 17 (L): C 174.040 174.040 174.372 -0.332
RESID 17 (L): CA 53.306 53.306 51.547 1.759
RESID 17 (L): CB 37.687 37.687 45.055 -7.368
RESID 17 (L): H 8.034 8.034 7.690 0.344
RESID 18 (P): HA 4.288 4.288 4.403 -0.115
RESID 18 (P): C 176.016 176.016 175.917 0.099
RESID 18 (P): CA 63.367 63.367 63.082 0.285
RESID 18 (P): CB 32.091 32.091 31.852 0.239
RESID 19 (N): N 116.522 116.522 112.872 3.650
RESID 19 (N): HA 4.245 4.245 4.419 -0.174
RESID 19 (N): C 174.993 174.993 175.066 -0.073
RESID 19 (N): CA 53.571 53.571 53.438 0.133
RESID 19 (N): CB 36.724 36.724 36.814 -0.090
RESID 19 (N): H 8.567 8.567 8.497 0.070
RESID 20 (A): N 118.637 118.637 118.016 0.621
RESID 20 (A): HA 3.721 3.721 4.019 -0.298
RESID 20 (A): C 175.092 175.092 176.116 -1.024
RESID 20 (A): CA 52.977 52.977 53.546 -0.569
RESID 20 (A): CB 17.104 17.104 17.679 -0.575
RESID 20 (A): H 8.525 8.525 8.307 0.218
RESID 21 (T): N 108.302 108.302 110.217 -1.915
RESID 21 (T): HA 4.885 4.885 5.169 -0.284
RESID 21 (T): C 172.847 172.847 172.644 0.203
RESID 21 (T): CA 60.830 60.830 61.145 -0.315
RESID 21 (T): CB 71.112 71.112 71.622 -0.510
RESID 21 (T): H 6.252 6.252 7.095 -0.843
RESID 23 (R): N 123.805 123.805 121.708 2.097
RESID 23 (R): HA 4.930 4.930 5.553 -0.623
RESID 23 (R): C 174.832 174.832 175.152 -0.320
RESID 23 (R): CA 56.418 56.418 54.537 1.881
RESID 23 (R): CB 31.445 31.445 32.411 -0.966
RESID 23 (R): H 8.987 8.987 8.389 0.598
RESID 24 (V): N 127.572 127.572 118.864 8.708
RESID 24 (V): C 173.297 173.297 174.397 -1.100
RESID 24 (V): CA 60.839 60.839 58.923 1.916
RESID 24 (V): CB 34.641 34.641 34.957 -0.316
RESID 24 (V): H 9.349 9.349 8.656 0.693
RESID 26 (L): HA 4.204 4.204 4.310 -0.106
RESID 26 (L): C 174.549 174.549 178.357 -3.808
RESID 26 (L): CA 56.400 56.400 55.279 1.121
RESID 26 (L): CB 36.020 36.020 42.224 -6.204
RESID 27 (E): N 119.804 119.804 118.652 1.152
RESID 27 (E): HA 4.078 4.078 4.121 -0.043
RESID 27 (E): C 176.188 176.188 177.695 -1.507
RESID 27 (E): CA 58.524 58.524 58.233 0.291
RESID 27 (E): CB 29.608 29.608 29.337 0.271
RESID 27 (E): H 8.393 8.393 8.700 -0.307
RESID 28 (N): N 113.245 113.245 117.633 -4.388
RESID 28 (N): HA 4.561 4.561 4.520 0.041
RESID 28 (N): C 176.329 176.329 175.658 0.671
RESID 28 (N): CA 52.301 52.301 53.725 -1.424
RESID 28 (N): CB 37.467 37.467 38.288 -0.821
RESID 28 (N): H 7.100 7.100 8.130 -1.030
RESID 29 (G): N 108.088 108.088 105.206 2.882
RESID 29 (G): C 174.238 174.238 173.720 0.518
RESID 29 (G): CA 45.066 45.066 45.067 -0.001
RESID 29 (G): H 8.228 8.228 8.088 0.140
RESID 30 (H): N 119.594 119.594 118.084 1.510
RESID 30 (H): HA 4.542 4.542 4.621 -0.079
RESID 30 (H): C 173.598 173.598 174.638 -1.040
RESID 30 (H): CA 55.603 55.603 54.616 0.987
RESID 30 (H): CB 29.666 29.666 30.319 -0.652
RESID 30 (H): H 7.840 7.840 7.810 0.030
RESID 31 (V): N 123.476 123.476 118.841 4.635
RESID 31 (V): HA 4.988 4.988 4.878 0.110
RESID 31 (V): C 176.217 176.217 174.978 1.239
RESID 31 (V): CA 61.348 61.348 60.729 0.619
RESID 31 (V): CB 32.608 32.608 33.306 -0.698
RESID 31 (V): H 8.384 8.384 8.375 0.009
RESID 32 (V): N 119.944 119.944 117.033 2.911
RESID 32 (V): HA 4.691 4.691 4.674 0.017
RESID 32 (V): C 173.802 173.802 174.015 -0.213
RESID 32 (V): CA 58.327 58.327 60.294 -1.967
RESID 32 (V): CB 35.466 35.466 35.363 0.103
RESID 32 (V): H 8.933 8.933 7.925 1.008
RESID 33 (L): N 122.390 122.390 125.953 -3.563
RESID 33 (L): HA 5.065 5.065 5.377 -0.312
RESID 33 (L): C 173.779 173.779 176.405 -2.626
RESID 33 (L): CA 58.417 58.417 53.310 5.107
RESID 33 (L): CB 35.455 35.455 44.474 -9.019
RESID 33 (L): H 8.075 8.075 8.706 -0.631
RESID 34 (G): N 111.534 111.534 110.755 0.779
RESID 34 (G): C 171.754 171.754 171.856 -0.102
RESID 34 (G): CA 43.752 43.752 45.521 -1.769
RESID 34 (G): H 9.710 9.710 8.711 0.999
RESID 35 (H): N 117.412 117.412 117.335 0.077
RESID 35 (H): HA 5.396 5.396 5.212 0.184
RESID 35 (H): C 173.973 173.973 173.259 0.714
RESID 35 (H): CA 54.408 54.408 54.290 0.118
RESID 35 (H): CB 32.435 32.435 32.498 -0.063
RESID 35 (H): H 8.002 8.002 8.182 -0.180
RESID 36 (I): N 122.073 122.073 123.494 -1.421
RESID 36 (I): HA 4.340 4.340 4.337 0.003
RESID 36 (I): C 175.549 175.549 174.756 0.793
RESID 36 (I): CA 61.351 61.351 59.471 1.880
RESID 36 (I): CB 39.145 39.145 39.734 -0.590
RESID 36 (I): H 9.102 9.102 8.766 0.336
RESID 37 (S): N 121.153 121.153 123.779 -2.626
RESID 37 (S): HA 4.519 4.519 4.814 -0.295
RESID 37 (S): C 174.975 174.975 172.844 2.131
RESID 37 (S): CA 57.656 57.656 57.521 0.135
RESID 37 (S): CB 64.856 64.856 65.995 -1.139
RESID 37 (S): H 8.474 8.474 8.866 -0.392
RESID 38 (G): N 112.083 112.083 108.723 3.360
RESID 38 (G): C 175.790 175.790 173.224 2.566
RESID 38 (G): CA 46.419 46.419 45.731 0.688
RESID 38 (G): H 8.921 8.921 8.060 0.861
RESID 39 (K): N 121.180 121.180 118.713 2.467
RESID 39 (K): HA 4.106 4.106 4.262 -0.156
RESID 39 (K): C 178.014 178.014 177.268 0.746
RESID 39 (K): CA 58.109 58.109 56.912 1.197
RESID 39 (K): CB 32.355 32.355 33.265 -0.910
RESID 39 (K): H 8.361 8.361 8.466 -0.105
RESID 40 (M): N 118.268 118.268 118.436 -0.168
RESID 40 (M): HA 4.320 4.320 4.115 0.205
RESID 40 (M): C 177.027 177.027 177.766 -0.739
RESID 40 (M): CA 56.473 56.473 57.224 -0.751
RESID 40 (M): CB 32.505 32.505 32.729 -0.224
RESID 40 (M): H 7.888 7.888 8.101 -0.213
RESID 41 (R): N 119.656 119.656 120.554 -0.898
RESID 41 (R): HA 4.015 4.015 4.074 -0.059
RESID 41 (R): C 177.123 177.123 177.789 -0.666
RESID 41 (R): CA 57.762 57.762 58.636 -0.874
RESID 41 (R): CB 30.058 30.058 29.990 0.068
RESID 41 (R): H 7.872 7.872 8.227 -0.355
RESID 42 (M): N 117.106 117.106 116.087 1.019
RESID 42 (M): HA 4.218 4.218 4.204 0.014
RESID 42 (M): C 176.078 176.078 176.658 -0.580
RESID 42 (M): CA 56.295 56.295 56.821 -0.526
RESID 42 (M): CB 32.024 32.024 32.416 -0.392
RESID 42 (M): H 7.839 7.839 7.885 -0.046
RESID 43 (H): N 117.200 117.200 117.097 0.103
RESID 43 (H): HA 4.485 4.485 4.399 0.086
RESID 43 (H): C 174.357 174.357 174.346 0.011
RESID 43 (H): CA 55.848 55.848 55.055 0.793
RESID 43 (H): CB 30.005 30.005 29.717 0.288
RESID 43 (H): H 7.720 7.720 7.235 0.485
RESID 44 (Y): N 119.368 119.368 116.461 2.907
RESID 44 (Y): HA 4.342 4.342 4.212 0.130
RESID 44 (Y): C 175.078 175.078 176.217 -1.139
RESID 44 (Y): CA 58.235 58.235 58.244 -0.009
RESID 44 (Y): CB 37.896 37.896 35.064 2.832
RESID 44 (Y): H 7.817 7.817 7.282 0.535
RESID 45 (I): N 122.575 122.575 115.659 6.916
RESID 45 (I): HA 3.879 3.879 4.051 -0.172
RESID 45 (I): C 174.785 174.785 176.683 -1.898
RESID 45 (I): CA 60.823 60.823 61.429 -0.606
RESID 45 (I): CB 38.901 38.901 38.566 0.335
RESID 45 (I): H 7.476 7.476 7.863 -0.387
RESID 46 (R): N 125.127 125.127 121.461 3.666
RESID 46 (R): HA 4.230 4.230 4.643 -0.413
RESID 46 (R): C 174.757 174.757 174.945 -0.188
RESID 46 (R): CA 55.795 55.795 55.348 0.447
RESID 46 (R): CB 30.700 30.700 29.923 0.777
RESID 46 (R): H 8.112 8.112 8.562 -0.450
RESID 47 (I): N 125.531 125.531 122.283 3.248
RESID 47 (I): HA 4.104 4.104 3.947 0.157
RESID 47 (I): C 174.500 174.500 175.783 -1.283
RESID 47 (I): CA 60.580 60.580 61.704 -1.124
RESID 47 (I): CB 38.399 38.399 38.321 0.078
RESID 47 (I): H 7.781 7.781 8.181 -0.400
RESID 48 (L): N 129.762 129.762 122.623 7.139
RESID 48 (L): HA 4.910 4.910 4.905 0.005
RESID 48 (L): C 174.536 174.536 174.239 0.297
RESID 48 (L): CA 60.649 60.649 51.327 9.322
RESID 48 (L): CB 38.412 38.412 43.112 -4.700
RESID 48 (L): H 8.754 8.754 7.951 0.803
RESID 49 (P): HA 3.847 3.847 4.423 -0.576
RESID 49 (P): C 177.177 177.177 177.125 0.052
RESID 49 (P): CA 63.776 63.776 63.230 0.546
RESID 49 (P): CB 31.107 31.107 31.351 -0.244
RESID 50 (G): N 115.039 115.039 113.728 1.311
RESID 50 (G): C 174.684 174.684 173.373 1.311
RESID 50 (G): CA 44.342 44.342 44.756 -0.414
RESID 50 (G): H 9.247 9.247 8.608 0.639
RESID 51 (D): N 122.122 122.122 121.704 0.418
RESID 51 (D): HA 4.492 4.492 4.782 -0.290
RESID 51 (D): C 175.571 175.571 175.234 0.337
RESID 51 (D): CA 55.304 55.304 53.015 2.289
RESID 51 (D): CB 40.824 40.824 42.554 -1.730
RESID 51 (D): H 8.157 8.157 7.741 0.416
RESID 52 (K): N 121.252 121.252 123.816 -2.564
RESID 52 (K): HA 4.982 4.982 4.611 0.371
RESID 52 (K): C 176.797 176.797 176.236 0.561
RESID 52 (K): CA 54.745 54.745 56.670 -1.925
RESID 52 (K): CB 32.236 32.236 32.502 -0.266
RESID 52 (K): H 8.501 8.501 8.647 -0.146
RESID 53 (V): N 114.328 114.328 120.742 -6.414
RESID 53 (V): HA 4.849 4.849 4.562 0.287
RESID 53 (V): C 174.261 174.261 174.224 0.037
RESID 53 (V): CA 58.169 58.169 59.968 -1.799
RESID 53 (V): CB 35.670 35.670 35.979 -0.309
RESID 53 (V): H 8.552 8.552 8.969 -0.417
RESID 54 (T): N 117.790 117.790 120.035 -2.245
RESID 54 (T): HA 4.642 4.642 5.120 -0.478
RESID 54 (T): C 173.653 173.653 173.574 0.079
RESID 54 (T): CA 62.276 62.276 62.454 -0.178
RESID 54 (T): CB 69.042 69.042 69.835 -0.793
RESID 54 (T): H 8.421 8.421 8.198 0.223
RESID 55 (V): N 120.671 120.671 118.677 1.994
RESID 55 (V): HA 5.235 5.235 5.073 0.162
RESID 55 (V): C 174.027 174.027 174.107 -0.080
RESID 55 (V): CA 57.892 57.892 59.012 -1.120
RESID 55 (V): CB 34.322 34.322 34.453 -0.131
RESID 55 (V): H 9.096 9.096 9.045 0.051
RESID 56 (E): N 121.070 121.070 125.601 -4.531
RESID 56 (E): HA 5.185 5.185 5.074 0.111
RESID 56 (E): C 175.974 175.974 174.870 1.104
RESID 56 (E): CA 54.352 54.352 55.183 -0.831
RESID 56 (E): CB 32.861 32.861 32.075 0.785
RESID 56 (E): H 9.094 9.094 8.496 0.598
RESID 57 (L): N 124.646 124.646 128.937 -4.291
RESID 57 (L): HA 4.819 4.819 4.759 0.060
RESID 57 (L): C 175.906 175.906 175.374 0.532
RESID 57 (L): CA 54.485 54.485 53.669 0.816
RESID 57 (L): CB 43.356 43.356 45.939 -2.583
RESID 57 (L): H 9.030 9.030 7.860 1.170
RESID 58 (T): N 115.858 115.858 117.291 -1.433
RESID 58 (T): HA 4.841 4.841 4.858 -0.017
RESID 58 (T): C 174.000 174.000 174.374 -0.374
RESID 58 (T): CA 58.292 58.292 58.487 -0.195
RESID 58 (T): CB 68.768 68.768 68.238 0.530
RESID 58 (T): H 8.743 8.743 8.423 0.320
RESID 59 (P): HA 3.986 3.986 4.322 -0.336
RESID 59 (P): C 176.595 176.595 177.078 -0.483
RESID 59 (P): CA 64.151 64.151 64.249 -0.098
RESID 59 (P): CB 31.710 31.710 31.466 0.244
RESID 60 (Y): N 113.107 113.107 117.919 -4.812
RESID 60 (Y): HA 4.379 4.379 4.331 0.048
RESID 60 (Y): C 175.399 175.399 175.646 -0.247
RESID 60 (Y): CA 57.467 57.467 59.299 -1.832
RESID 60 (Y): CB 37.610 37.610 38.413 -0.803
RESID 60 (Y): H 7.112 7.112 7.621 -0.509
RESID 61 (D): N 118.812 118.812 115.313 3.499
RESID 61 (D): HA 4.647 4.647 4.927 -0.280
RESID 61 (D): C 175.315 175.315 175.244 0.071
RESID 61 (D): CA 53.770 53.770 53.784 -0.014
RESID 61 (D): CB 40.718 40.718 43.827 -3.109
RESID 61 (D): H 7.389 7.389 7.654 -0.265
RESID 62 (L): N 123.980 123.980 121.143 2.837
RESID 62 (L): HA 4.292 4.292 4.566 -0.274
RESID 62 (L): C 175.285 175.285 176.070 -0.785
RESID 62 (L): CA 53.827 53.827 55.150 -1.323
RESID 62 (L): CB 40.743 40.743 42.311 -1.568
RESID 62 (L): H 8.546 8.546 8.402 0.144
RESID 63 (S): N 113.177 113.177 114.689 -1.512
RESID 63 (S): HA 4.506 4.506 4.730 -0.224
RESID 63 (S): C 174.295 174.295 173.621 0.674
RESID 63 (S): CA 59.561 59.561 57.651 1.910
RESID 63 (S): CB 64.377 64.377 63.367 1.010
RESID 63 (S): H 8.307 8.307 7.910 0.397
RESID 64 (R): N 121.271 121.271 116.366 4.905
RESID 64 (R): HA 4.996 4.996 4.959 0.037
RESID 64 (R): C 174.350 174.350 173.691 0.659
RESID 64 (R): CA 54.956 54.956 55.533 -0.577
RESID 64 (R): CB 32.772 32.772 32.729 0.043
RESID 64 (R): H 7.477 7.477 7.452 0.025
RESID 65 (A): N 121.899 121.899 122.669 -0.770
RESID 65 (A): HA 4.821 4.821 4.841 -0.020
RESID 65 (A): C 175.764 175.764 174.598 1.166
RESID 65 (A): CA 51.114 51.114 51.885 -0.771
RESID 65 (A): CB 22.447 22.447 22.929 -0.482
RESID 65 (A): H 8.371 8.371 8.809 -0.438
RESID 66 (R): N 120.933 120.933 118.586 2.347
RESID 66 (R): HA 4.682 4.682 4.554 0.128
RESID 66 (R): C 175.669 175.669 175.274 0.395
RESID 66 (R): CA 54.202 54.202 54.697 -0.495
RESID 66 (R): CB 32.697 32.697 31.611 1.086
RESID 66 (R): H 8.531 8.531 8.459 0.072
RESID 67 (I): N 125.277 125.277 123.367 1.910
RESID 67 (I): HA 4.532 4.532 4.083 0.449
RESID 67 (I): C 174.856 174.856 175.813 -0.957
RESID 67 (I): CA 60.726 60.726 60.742 -0.016
RESID 67 (I): CB 34.516 34.516 36.907 -2.391
RESID 67 (I): H 8.720 8.720 7.844 0.876
RESID 68 (V): N 128.292 128.292 125.042 3.250
RESID 68 (V): HA 4.672 4.672 4.409 0.263
RESID 68 (V): C 176.302 176.302 175.589 0.713
RESID 68 (V): CA 55.027 55.027 60.483 -5.456
RESID 68 (V): CB 33.695 33.695 34.563 -0.868
RESID 68 (V): H 9.141 9.141 8.491 0.650
RESID 69 (F): N 129.227 129.227 120.851 8.376
RESID 69 (F): HA 4.679 4.679 4.327 0.352
RESID 69 (F): C 176.295 176.295 176.456 -0.161
RESID 69 (F): CA 55.054 55.054 59.322 -4.268
RESID 69 (F): CB 33.698 33.698 39.351 -5.653
RESID 69 (F): H 9.256 9.256 8.864 0.392
RESID 70 (R): N 121.729 121.729 120.078 1.651
RESID 70 (R): HA 4.027 4.027 4.188 -0.161
RESID 70 (R): C 176.193 176.193 176.857 -0.664
RESID 70 (R): CA 56.660 56.660 57.368 -0.708
RESID 70 (R): CB 30.010 30.010 30.438 -0.428
RESID 70 (R): H 8.277 8.277 8.550 -0.273
RESID 71 (A): N 124.554 124.554 126.483 -1.929
RESID 71 (A): C 177.627 177.627 176.592 1.035
RESID 71 (A): CA 52.479 52.479 51.172 1.307
RESID 71 (A): CB 19.027 19.027 17.819 1.208
RESID 71 (A): H 8.166 8.166 8.086 0.080
N HA C CA CB H
RESID 3 (K): 1.736 -0.247 1.987 0.650 -1.402 -0.198
RESID 4 (D): -1.217 -0.258 0.662 0.199 -0.680 -0.297
RESID 5 (D): -4.819 -0.382 0.455 0.488 0.259 -0.658
RESID 6 (V): 1.614 -0.117 0.778 0.772 -0.461 0.187
RESID 7 (I): 3.750 -0.333 -0.303 -0.545 -0.442 0.465
RESID 8 (Q): -1.560 1.052 0.527 -1.395 1.328 0.037
RESID 9 (M): -1.702 -0.095 -1.452 0.310 2.411 -0.182
RESID 10 (Q): -0.944 0.511 0.614 -0.676 1.446 0.162
RESID 11 (G): -5.038 ----- -1.035 1.716 ----- -0.082
RESID 12 (E): 0.849 -0.109 -0.162 -0.458 -0.437 -0.191
RESID 13 (V): 0.982 -0.371 1.065 0.046 -0.623 0.187
RESID 14 (I): -2.998 0.086 0.565 0.545 -1.027 0.368
RESID 15 (E): -0.153 -0.295 -1.385 1.525 0.717 -0.221
RESID 16 (N): 5.767 -0.447 -0.279 -0.019 -2.793 0.242
RESID 17 (L): 2.762 -0.280 -0.332 1.759 -7.368 0.344
RESID 18 (P): ----- -0.115 0.099 0.285 0.239 -----
RESID 19 (N): 3.650 -0.174 -0.073 0.133 -0.090 0.070
RESID 20 (A): 0.621 -0.298 -1.024 -0.569 -0.575 0.218
RESID 21 (T): -1.915 -0.284 0.203 -0.315 -0.510 -0.843
RESID 23 (R): 2.097 -0.623 -0.320 1.881 -0.966 0.598
RESID 24 (V): 8.708 ----- -1.100 1.916 -0.316 0.693
RESID 26 (L): ----- -0.106 -3.808 1.121 -6.204 -----
RESID 27 (E): 1.152 -0.043 -1.507 0.291 0.271 -0.307
RESID 28 (N): -4.388 0.041 0.671 -1.424 -0.821 -1.030
RESID 29 (G): 2.882 ----- 0.518 -0.001 ----- 0.140
RESID 30 (H): 1.510 -0.079 -1.040 0.987 -0.652 0.030
RESID 31 (V): 4.635 0.110 1.239 0.619 -0.698 0.009
RESID 32 (V): 2.911 0.017 -0.213 -1.967 0.103 1.008
RESID 33 (L): -3.563 -0.312 -2.626 5.107 -9.019 -0.631
RESID 34 (G): 0.779 ----- -0.102 -1.769 ----- 0.999
RESID 35 (H): 0.077 0.184 0.714 0.118 -0.063 -0.180
RESID 36 (I): -1.421 0.003 0.793 1.880 -0.590 0.336
RESID 37 (S): -2.626 -0.295 2.131 0.135 -1.139 -0.392
RESID 38 (G): 3.360 ----- 2.566 0.688 ----- 0.861
RESID 39 (K): 2.467 -0.156 0.746 1.197 -0.910 -0.105
RESID 40 (M): -0.168 0.205 -0.739 -0.751 -0.224 -0.213
RESID 41 (R): -0.898 -0.059 -0.666 -0.874 0.068 -0.355
RESID 42 (M): 1.019 0.014 -0.580 -0.526 -0.392 -0.046
RESID 43 (H): 0.103 0.086 0.011 0.793 0.288 0.485
RESID 44 (Y): 2.907 0.130 -1.139 -0.009 2.832 0.535
RESID 45 (I): 6.916 -0.172 -1.898 -0.606 0.335 -0.387
RESID 46 (R): 3.666 -0.413 -0.188 0.447 0.777 -0.450
RESID 47 (I): 3.248 0.157 -1.283 -1.124 0.078 -0.400
RESID 48 (L): 7.139 0.005 0.297 9.322 -4.700 0.803
RESID 49 (P): ----- -0.576 0.052 0.546 -0.244 -----
RESID 50 (G): 1.311 ----- 1.311 -0.414 ----- 0.639
RESID 51 (D): 0.418 -0.290 0.337 2.289 -1.730 0.416
RESID 52 (K): -2.564 0.371 0.561 -1.925 -0.266 -0.146
RESID 53 (V): -6.414 0.287 0.037 -1.799 -0.309 -0.417
RESID 54 (T): -2.245 -0.478 0.079 -0.178 -0.793 0.223
RESID 55 (V): 1.994 0.162 -0.080 -1.120 -0.131 0.051
RESID 56 (E): -4.531 0.111 1.104 -0.831 0.785 0.598
RESID 57 (L): -4.291 0.060 0.532 0.816 -2.583 1.170
RESID 58 (T): -1.433 -0.017 -0.374 -0.195 0.530 0.320
RESID 59 (P): ----- -0.336 -0.483 -0.098 0.244 -----
RESID 60 (Y): -4.812 0.048 -0.247 -1.832 -0.803 -0.509
RESID 61 (D): 3.499 -0.280 0.071 -0.014 -3.109 -0.265
RESID 62 (L): 2.837 -0.274 -0.785 -1.323 -1.568 0.144
RESID 63 (S): -1.512 -0.224 0.674 1.910 1.010 0.397
RESID 64 (R): 4.905 0.037 0.659 -0.577 0.043 0.025
RESID 65 (A): -0.770 -0.020 1.166 -0.771 -0.482 -0.438
RESID 66 (R): 2.347 0.128 0.395 -0.495 1.086 0.072
RESID 67 (I): 1.910 0.449 -0.957 -0.016 -2.391 0.876
RESID 68 (V): 3.250 0.263 0.713 -5.456 -0.868 0.650
RESID 69 (F): 8.376 0.352 -0.161 -4.268 -5.653 0.392
RESID 70 (R): 1.651 -0.161 -0.664 -0.708 -0.428 -0.273
RESID 71 (A): -1.929 ----- 1.035 1.307 1.208 0.080
DATA CS_STAT_INFO N RMS: 3.373 ppm Count: 64 Average Difference: -0.744 +/- 3.316 ppm
DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 71 Average Difference: 0.099 +/- 0.403 ppm
DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 68 Average Difference: -0.001 +/- 1.064 ppm
DATA CS_STAT_INFO CA RMS: 1.844 ppm Count: 68 Average Difference: -0.113 +/- 1.854 ppm
DATA CS_STAT_INFO CB RMS: 2.209 ppm Count: 63 Average Difference: 0.811 +/- 2.072 ppm
DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 64 Average Difference: -0.085 +/- 0.467 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 125.535 125.535 125.899 -0.364
RESID 2 (A): HA 4.243 4.243 4.244 -0.001
RESID 2 (A): C 177.715 177.715 177.652 0.063
RESID 2 (A): CA 52.443 52.443 53.381 -0.938
RESID 2 (A): CB 19.244 19.244 19.193 0.051
RESID 2 (A): H 8.245 8.245 8.581 -0.336
RESID 3 (K): N 120.509 120.509 120.611 -0.102
RESID 3 (K): HA 4.208 4.208 4.078 0.130
RESID 3 (K): C 176.294 176.294 175.502 0.792
RESID 3 (K): CA 56.446 56.446 56.712 -0.265
RESID 3 (K): CB 32.804 32.804 31.893 0.911
RESID 3 (K): H 8.233 8.233 7.992 0.241
RESID 4 (D): N 120.299 120.299 125.538 -5.239
RESID 4 (D): HA 4.563 4.563 4.755 -0.192
RESID 4 (D): C 175.657 175.657 176.357 -0.700
RESID 4 (D): CA 54.278 54.278 54.122 0.156
RESID 4 (D): CB 41.054 41.054 41.561 -0.507
RESID 4 (D): H 8.185 8.185 8.404 -0.219
RESID 5 (D): N 120.293 120.293 126.242 -5.949
RESID 5 (D): HA 4.525 4.525 4.777 -0.252
RESID 5 (D): C 175.396 175.396 176.157 -0.761
RESID 5 (D): CA 54.433 54.433 53.584 0.849
RESID 5 (D): CB 41.072 41.072 40.341 0.731
RESID 5 (D): H 8.082 8.082 8.570 -0.488
RESID 6 (V): N 116.889 116.889 116.643 0.246
RESID 6 (V): HA 4.384 4.384 4.034 0.350
RESID 6 (V): C 175.536 175.536 175.497 0.039
RESID 6 (V): CA 61.196 61.196 62.404 -1.208
RESID 6 (V): CB 34.079 34.079 32.393 1.686
RESID 6 (V): H 7.692 7.692 7.169 0.523
RESID 7 (I): N 123.931 123.931 122.025 1.906
RESID 7 (I): HA 4.319 4.319 4.669 -0.350
RESID 7 (I): C 174.693 174.693 174.748 -0.055
RESID 7 (I): CA 59.971 59.971 60.170 -0.199
RESID 7 (I): CB 40.750 40.750 41.094 -0.344
RESID 7 (I): H 8.638 8.638 7.956 0.682
RESID 8 (Q): N 123.223 123.223 125.566 -2.343
RESID 8 (Q): HA 5.460 5.460 4.352 1.108
RESID 8 (Q): C 175.824 175.824 175.310 0.514
RESID 8 (Q): CA 54.115 54.115 56.212 -2.097
RESID 8 (Q): CB 30.721 30.721 29.203 1.518
RESID 8 (Q): H 8.381 8.381 8.376 0.005
RESID 9 (M): N 121.931 121.931 123.680 -1.749
RESID 9 (M): HA 4.657 4.657 4.771 -0.114
RESID 9 (M): C 173.567 173.567 174.849 -1.282
RESID 9 (M): CA 54.778 54.778 54.161 0.617
RESID 9 (M): CB 38.194 38.194 35.844 2.350
RESID 9 (M): H 8.858 8.858 8.971 -0.113
RESID 10 (Q): N 119.772 119.772 121.514 -1.742
RESID 10 (Q): HA 5.049 5.049 4.808 0.241
RESID 10 (Q): C 175.878 175.878 175.594 0.284
RESID 10 (Q): CA 54.620 54.620 55.421 -0.801
RESID 10 (Q): CB 30.978 30.978 30.365 0.613
RESID 10 (Q): H 8.768 8.768 8.678 0.090
RESID 11 (G): N 106.316 106.316 111.805 -5.489
RESID 11 (G): C 170.761 170.761 171.862 -1.101
RESID 11 (G): CA 45.623 45.623 43.822 1.801
RESID 11 (G): H 8.708 8.708 8.798 -0.090
RESID 12 (E): N 120.360 120.360 119.282 1.078
RESID 12 (E): HA 5.135 5.135 5.343 -0.208
RESID 12 (E): C 175.783 175.783 176.194 -0.411
RESID 12 (E): CA 53.581 53.581 53.839 -0.258
RESID 12 (E): CB 33.758 33.758 33.901 -0.143
RESID 12 (E): H 8.438 8.438 8.526 -0.088
RESID 13 (V): N 126.730 126.730 125.634 1.096
RESID 13 (V): HA 3.824 3.824 4.155 -0.331
RESID 13 (V): C 176.691 176.691 176.063 0.628
RESID 13 (V): CA 64.689 64.689 64.923 -0.234
RESID 13 (V): CB 31.525 31.525 31.816 -0.291
RESID 13 (V): H 8.957 8.957 8.820 0.137
RESID 14 (I): N 124.542 124.542 127.525 -2.983
RESID 14 (I): HA 4.576 4.576 4.442 0.134
RESID 14 (I): C 175.731 175.731 175.654 0.077
RESID 14 (I): CA 61.196 61.196 60.843 0.353
RESID 14 (I): CB 39.570 39.570 39.748 -0.178
RESID 14 (I): H 9.314 9.314 8.992 0.322
RESID 15 (E): N 119.317 119.317 119.268 0.049
RESID 15 (E): HA 4.371 4.371 4.616 -0.245
RESID 15 (E): C 173.127 173.127 174.291 -1.164
RESID 15 (E): CA 56.615 56.615 55.007 1.608
RESID 15 (E): CB 34.290 34.290 33.825 0.465
RESID 15 (E): H 7.442 7.442 7.705 -0.263
RESID 16 (N): N 127.204 127.204 120.486 6.718
RESID 16 (N): HA 4.689 4.689 4.600 0.089
RESID 16 (N): C 174.024 174.024 173.672 0.352
RESID 16 (N): CA 53.040 53.040 52.967 0.073
RESID 16 (N): CB 37.673 37.673 39.550 -1.877
RESID 16 (N): H 9.025 9.025 8.575 0.450
RESID 17 (L): N 125.683 125.683 125.723 -0.040
RESID 17 (L): HA 4.647 4.647 4.819 -0.172
RESID 17 (L): C 174.040 174.040 175.231 -1.191
RESID 17 (L): CA 53.306 53.306 51.375 1.931
RESID 17 (L): CB 37.687 37.687 45.098 -7.411
RESID 17 (L): H 8.034 8.034 7.449 0.585
RESID 18 (P): HA 4.288 4.288 4.456 -0.168
RESID 18 (P): C 176.016 176.016 176.593 -0.577
RESID 18 (P): CA 63.367 63.367 62.675 0.692
RESID 18 (P): CB 32.091 32.091 32.494 -0.403
RESID 19 (N): N 116.522 116.522 113.479 3.043
RESID 19 (N): HA 4.245 4.245 4.342 -0.097
RESID 19 (N): C 174.993 174.993 174.024 0.969
RESID 19 (N): CA 53.571 53.571 53.396 0.175
RESID 19 (N): CB 36.724 36.724 37.204 -0.480
RESID 19 (N): H 8.567 8.567 8.456 0.111
RESID 20 (A): N 118.637 118.637 114.740 3.897
RESID 20 (A): HA 3.721 3.721 4.070 -0.349
RESID 20 (A): C 175.092 175.092 176.272 -1.180
RESID 20 (A): CA 52.977 52.977 53.078 -0.101
RESID 20 (A): CB 17.104 17.104 17.367 -0.263
RESID 20 (A): H 8.525 8.525 8.270 0.255
RESID 21 (T): N 108.302 108.302 108.601 -0.299
RESID 21 (T): HA 4.885 4.885 5.243 -0.358
RESID 21 (T): C 172.847 172.847 173.389 -0.542
RESID 21 (T): CA 60.830 60.830 59.920 0.910
RESID 21 (T): CB 71.112 71.112 70.813 0.299
RESID 21 (T): H 6.252 6.252 7.368 -1.116
RESID 23 (R): N 123.805 123.805 121.273 2.532
RESID 23 (R): HA 4.930 4.930 5.610 -0.680
RESID 23 (R): C 174.832 174.832 174.736 0.096
RESID 23 (R): CA 56.418 56.418 54.778 1.640
RESID 23 (R): CB 31.445 31.445 34.393 -2.948
RESID 23 (R): H 8.987 8.987 8.356 0.631
RESID 24 (V): N 127.572 127.572 116.998 10.574
RESID 24 (V): C 173.297 173.297 173.541 -0.244
RESID 24 (V): CA 60.839 60.839 59.898 0.941
RESID 24 (V): CB 34.641 34.641 35.919 -1.278
RESID 24 (V): H 9.349 9.349 8.957 0.392
RESID 26 (L): HA 4.204 4.204 4.431 -0.227
RESID 26 (L): C 174.549 174.549 178.494 -3.945
RESID 26 (L): CA 56.400 56.400 53.692 2.708
RESID 26 (L): CB 36.020 36.020 41.663 -5.643
RESID 27 (E): N 119.804 119.804 119.426 0.378
RESID 27 (E): HA 4.078 4.078 4.137 -0.059
RESID 27 (E): C 176.188 176.188 177.758 -1.570
RESID 27 (E): CA 58.524 58.524 58.283 0.241
RESID 27 (E): CB 29.608 29.608 29.486 0.122
RESID 27 (E): H 8.393 8.393 8.861 -0.468
RESID 28 (N): N 113.245 113.245 118.290 -5.045
RESID 28 (N): HA 4.561 4.561 4.566 -0.005
RESID 28 (N): C 176.329 176.329 175.688 0.641
RESID 28 (N): CA 52.301 52.301 53.873 -1.571
RESID 28 (N): CB 37.467 37.467 38.475 -1.008
RESID 28 (N): H 7.100 7.100 8.316 -1.216
RESID 29 (G): N 108.088 108.088 104.695 3.393
RESID 29 (G): C 174.238 174.238 173.884 0.354
RESID 29 (G): CA 45.066 45.066 44.762 0.304
RESID 29 (G): H 8.228 8.228 8.032 0.196
RESID 30 (H): N 119.594 119.594 119.415 0.179
RESID 30 (H): HA 4.542 4.542 4.656 -0.114
RESID 30 (H): C 173.598 173.598 174.847 -1.249
RESID 30 (H): CA 55.603 55.603 56.358 -0.755
RESID 30 (H): CB 29.666 29.666 30.422 -0.756
RESID 30 (H): H 7.840 7.840 7.853 -0.013
RESID 31 (V): N 123.476 123.476 119.584 3.892
RESID 31 (V): HA 4.988 4.988 4.960 0.028
RESID 31 (V): C 176.217 176.217 175.619 0.598
RESID 31 (V): CA 61.348 61.348 60.514 0.834
RESID 31 (V): CB 32.608 32.608 32.605 0.003
RESID 31 (V): H 8.384 8.384 8.320 0.064
RESID 32 (V): N 119.944 119.944 120.941 -0.997
RESID 32 (V): HA 4.691 4.691 4.578 0.113
RESID 32 (V): C 173.802 173.802 174.437 -0.635
RESID 32 (V): CA 58.327 58.327 60.351 -2.024
RESID 32 (V): CB 35.466 35.466 33.968 1.498
RESID 32 (V): H 8.933 8.933 8.933 0.000
RESID 33 (L): N 122.390 122.390 127.453 -5.063
RESID 33 (L): HA 5.065 5.065 5.360 -0.295
RESID 33 (L): C 173.779 173.779 175.981 -2.202
RESID 33 (L): CA 58.417 58.417 53.617 4.800
RESID 33 (L): CB 35.455 35.455 44.507 -9.052
RESID 33 (L): H 8.075 8.075 8.506 -0.431
RESID 34 (G): N 111.534 111.534 112.494 -0.960
RESID 34 (G): C 171.754 171.754 172.087 -0.333
RESID 34 (G): CA 43.752 43.752 45.725 -1.973
RESID 34 (G): H 9.710 9.710 9.245 0.465
RESID 35 (H): N 117.412 117.412 117.261 0.151
RESID 35 (H): HA 5.396 5.396 5.619 -0.223
RESID 35 (H): C 173.973 173.973 173.534 0.439
RESID 35 (H): CA 54.408 54.408 53.455 0.953
RESID 35 (H): CB 32.435 32.435 32.617 -0.182
RESID 35 (H): H 8.002 8.002 8.367 -0.365
RESID 36 (I): N 122.073 122.073 122.835 -0.762
RESID 36 (I): HA 4.340 4.340 4.229 0.111
RESID 36 (I): C 175.549 175.549 174.517 1.032
RESID 36 (I): CA 61.351 61.351 59.352 1.999
RESID 36 (I): CB 39.145 39.145 39.364 -0.219
RESID 36 (I): H 9.102 9.102 8.074 1.028
RESID 37 (S): N 121.153 121.153 122.603 -1.450
RESID 37 (S): HA 4.519 4.519 4.800 -0.281
RESID 37 (S): C 174.975 174.975 173.186 1.789
RESID 37 (S): CA 57.656 57.656 57.573 0.083
RESID 37 (S): CB 64.856 64.856 66.303 -1.447
RESID 37 (S): H 8.474 8.474 8.421 0.053
RESID 38 (G): N 112.083 112.083 108.940 3.143
RESID 38 (G): C 175.790 175.790 173.130 2.660
RESID 38 (G): CA 46.419 46.419 45.522 0.897
RESID 38 (G): H 8.921 8.921 8.356 0.565
RESID 39 (K): N 121.180 121.180 118.343 2.837
RESID 39 (K): HA 4.106 4.106 4.247 -0.141
RESID 39 (K): C 178.014 178.014 177.386 0.628
RESID 39 (K): CA 58.109 58.109 58.359 -0.250
RESID 39 (K): CB 32.355 32.355 32.833 -0.478
RESID 39 (K): H 8.361 8.361 8.566 -0.205
RESID 40 (M): N 118.268 118.268 117.222 1.046
RESID 40 (M): HA 4.320 4.320 4.188 0.132
RESID 40 (M): C 177.027 177.027 178.140 -1.113
RESID 40 (M): CA 56.473 56.473 56.692 -0.219
RESID 40 (M): CB 32.505 32.505 31.923 0.582
RESID 40 (M): H 7.888 7.888 8.067 -0.179
RESID 41 (R): N 119.656 119.656 119.646 0.010
RESID 41 (R): HA 4.015 4.015 4.174 -0.159
RESID 41 (R): C 177.123 177.123 177.665 -0.542
RESID 41 (R): CA 57.762 57.762 58.516 -0.753
RESID 41 (R): CB 30.058 30.058 29.503 0.555
RESID 41 (R): H 7.872 7.872 8.180 -0.308
RESID 42 (M): N 117.106 117.106 116.539 0.567
RESID 42 (M): HA 4.218 4.218 4.328 -0.110
RESID 42 (M): C 176.078 176.078 175.846 0.232
RESID 42 (M): CA 56.295 56.295 54.898 1.397
RESID 42 (M): CB 32.024 32.024 32.205 -0.180
RESID 42 (M): H 7.839 7.839 7.797 0.042
RESID 43 (H): N 117.200 117.200 116.520 0.680
RESID 43 (H): HA 4.485 4.485 4.539 -0.054
RESID 43 (H): C 174.357 174.357 174.916 -0.559
RESID 43 (H): CA 55.848 55.848 54.745 1.103
RESID 43 (H): CB 30.005 30.005 29.489 0.516
RESID 43 (H): H 7.720 7.720 7.458 0.262
RESID 44 (Y): N 119.368 119.368 115.983 3.385
RESID 44 (Y): HA 4.342 4.342 4.164 0.178
RESID 44 (Y): C 175.078 175.078 175.221 -0.143
RESID 44 (Y): CA 58.235 58.235 58.462 -0.227
RESID 44 (Y): CB 37.896 37.896 35.165 2.731
RESID 44 (Y): H 7.817 7.817 7.532 0.285
RESID 45 (I): N 122.575 122.575 116.976 5.599
RESID 45 (I): HA 3.879 3.879 4.218 -0.339
RESID 45 (I): C 174.785 174.785 176.965 -2.180
RESID 45 (I): CA 60.823 60.823 61.254 -0.431
RESID 45 (I): CB 38.901 38.901 38.618 0.283
RESID 45 (I): H 7.476 7.476 8.009 -0.533
RESID 46 (R): N 125.127 125.127 120.812 4.315
RESID 46 (R): HA 4.230 4.230 4.569 -0.339
RESID 46 (R): C 174.757 174.757 174.411 0.346
RESID 46 (R): CA 55.795 55.795 55.592 0.203
RESID 46 (R): CB 30.700 30.700 30.609 0.091
RESID 46 (R): H 8.112 8.112 8.473 -0.361
RESID 47 (I): N 125.531 125.531 121.119 4.412
RESID 47 (I): HA 4.104 4.104 4.064 0.040
RESID 47 (I): C 174.500 174.500 176.144 -1.644
RESID 47 (I): CA 60.580 60.580 61.758 -1.178
RESID 47 (I): CB 38.399 38.399 38.548 -0.149
RESID 47 (I): H 7.781 7.781 8.024 -0.243
RESID 48 (L): N 129.762 129.762 124.355 5.407
RESID 48 (L): HA 4.910 4.910 5.131 -0.221
RESID 48 (L): C 174.536 174.536 174.505 0.031
RESID 48 (L): CA 60.649 60.649 51.253 9.396
RESID 48 (L): CB 38.412 38.412 44.587 -6.176
RESID 48 (L): H 8.754 8.754 7.880 0.874
RESID 49 (P): HA 3.847 3.847 4.480 -0.633
RESID 49 (P): C 177.177 177.177 177.136 0.041
RESID 49 (P): CA 63.776 63.776 63.555 0.221
RESID 49 (P): CB 31.107 31.107 31.485 -0.378
RESID 50 (G): N 115.039 115.039 113.387 1.652
RESID 50 (G): C 174.684 174.684 173.332 1.352
RESID 50 (G): CA 44.342 44.342 44.746 -0.404
RESID 50 (G): H 9.247 9.247 8.383 0.864
RESID 51 (D): N 122.122 122.122 121.026 1.096
RESID 51 (D): HA 4.492 4.492 4.764 -0.272
RESID 51 (D): C 175.571 175.571 175.114 0.457
RESID 51 (D): CA 55.304 55.304 53.110 2.194
RESID 51 (D): CB 40.824 40.824 43.229 -2.405
RESID 51 (D): H 8.157 8.157 7.692 0.465
RESID 52 (K): N 121.252 121.252 125.242 -3.990
RESID 52 (K): HA 4.982 4.982 4.655 0.327
RESID 52 (K): C 176.797 176.797 176.154 0.643
RESID 52 (K): CA 54.745 54.745 56.769 -2.024
RESID 52 (K): CB 32.236 32.236 32.884 -0.648
RESID 52 (K): H 8.501 8.501 8.658 -0.157
RESID 53 (V): N 114.328 114.328 121.140 -6.812
RESID 53 (V): HA 4.849 4.849 4.637 0.212
RESID 53 (V): C 174.261 174.261 173.887 0.374
RESID 53 (V): CA 58.169 58.169 59.315 -1.146
RESID 53 (V): CB 35.670 35.670 35.898 -0.228
RESID 53 (V): H 8.552 8.552 9.197 -0.645
RESID 54 (T): N 117.790 117.790 117.778 0.012
RESID 54 (T): HA 4.642 4.642 5.202 -0.560
RESID 54 (T): C 173.653 173.653 173.859 -0.206
RESID 54 (T): CA 62.276 62.276 61.798 0.478
RESID 54 (T): CB 69.042 69.042 69.935 -0.893
RESID 54 (T): H 8.421 8.421 8.099 0.322
RESID 55 (V): N 120.671 120.671 117.671 3.000
RESID 55 (V): HA 5.235 5.235 5.071 0.164
RESID 55 (V): C 174.027 174.027 173.941 0.086
RESID 55 (V): CA 57.892 57.892 59.403 -1.511
RESID 55 (V): CB 34.322 34.322 35.280 -0.958
RESID 55 (V): H 9.096 9.096 9.142 -0.046
RESID 56 (E): N 121.070 121.070 125.501 -4.431
RESID 56 (E): HA 5.185 5.185 4.720 0.465
RESID 56 (E): C 175.974 175.974 174.609 1.365
RESID 56 (E): CA 54.352 54.352 55.274 -0.922
RESID 56 (E): CB 32.861 32.861 32.248 0.613
RESID 56 (E): H 9.094 9.094 8.516 0.578
RESID 57 (L): N 124.646 124.646 128.858 -4.212
RESID 57 (L): HA 4.819 4.819 4.772 0.047
RESID 57 (L): C 175.906 175.906 175.198 0.708
RESID 57 (L): CA 54.485 54.485 53.844 0.641
RESID 57 (L): CB 43.356 43.356 46.220 -2.864
RESID 57 (L): H 9.030 9.030 7.880 1.150
RESID 58 (T): N 115.858 115.858 117.259 -1.401
RESID 58 (T): HA 4.841 4.841 4.843 -0.002
RESID 58 (T): C 174.000 174.000 174.605 -0.605
RESID 58 (T): CA 58.292 58.292 58.630 -0.339
RESID 58 (T): CB 68.768 68.768 68.126 0.641
RESID 58 (T): H 8.743 8.743 8.653 0.090
RESID 59 (P): HA 3.986 3.986 4.286 -0.300
RESID 59 (P): C 176.595 176.595 177.532 -0.937
RESID 59 (P): CA 64.151 64.151 64.467 -0.316
RESID 59 (P): CB 31.710 31.710 31.558 0.152
RESID 60 (Y): N 113.107 113.107 117.180 -4.073
RESID 60 (Y): HA 4.379 4.379 4.341 0.038
RESID 60 (Y): C 175.399 175.399 175.986 -0.587
RESID 60 (Y): CA 57.467 57.467 58.967 -1.500
RESID 60 (Y): CB 37.610 37.610 38.081 -0.471
RESID 60 (Y): H 7.112 7.112 7.681 -0.569
RESID 61 (D): N 118.812 118.812 116.858 1.954
RESID 61 (D): HA 4.647 4.647 4.797 -0.150
RESID 61 (D): C 175.315 175.315 175.486 -0.171
RESID 61 (D): CA 53.770 53.770 54.049 -0.279
RESID 61 (D): CB 40.718 40.718 42.117 -1.399
RESID 61 (D): H 7.389 7.389 7.565 -0.176
RESID 62 (L): N 123.980 123.980 121.899 2.081
RESID 62 (L): HA 4.292 4.292 4.682 -0.390
RESID 62 (L): C 175.285 175.285 176.185 -0.900
RESID 62 (L): CA 53.827 53.827 54.576 -0.749
RESID 62 (L): CB 40.743 40.743 41.511 -0.768
RESID 62 (L): H 8.546 8.546 8.353 0.193
RESID 63 (S): N 113.177 113.177 113.579 -0.402
RESID 63 (S): HA 4.506 4.506 4.652 -0.146
RESID 63 (S): C 174.295 174.295 174.137 0.158
RESID 63 (S): CA 59.561 59.561 57.785 1.776
RESID 63 (S): CB 64.377 64.377 64.145 0.232
RESID 63 (S): H 8.307 8.307 8.095 0.211
RESID 64 (R): N 121.271 121.271 116.956 4.315
RESID 64 (R): HA 4.996 4.996 4.873 0.123
RESID 64 (R): C 174.350 174.350 173.493 0.857
RESID 64 (R): CA 54.956 54.956 56.073 -1.117
RESID 64 (R): CB 32.772 32.772 31.574 1.198
RESID 64 (R): H 7.477 7.477 7.305 0.172
RESID 65 (A): N 121.899 121.899 125.780 -3.881
RESID 65 (A): HA 4.821 4.821 5.112 -0.291
RESID 65 (A): C 175.764 175.764 175.235 0.529
RESID 65 (A): CA 51.114 51.114 50.438 0.676
RESID 65 (A): CB 22.447 22.447 23.293 -0.846
RESID 65 (A): H 8.371 8.371 8.864 -0.493
RESID 66 (R): N 120.933 120.933 118.270 2.663
RESID 66 (R): HA 4.682 4.682 4.595 0.087
RESID 66 (R): C 175.669 175.669 175.351 0.318
RESID 66 (R): CA 54.202 54.202 54.598 -0.396
RESID 66 (R): CB 32.697 32.697 31.604 1.093
RESID 66 (R): H 8.531 8.531 8.698 -0.167
RESID 67 (I): N 125.277 125.277 124.028 1.249
RESID 67 (I): HA 4.532 4.532 4.028 0.504
RESID 67 (I): C 174.856 174.856 175.506 -0.650
RESID 67 (I): CA 60.726 60.726 60.722 0.004
RESID 67 (I): CB 34.516 34.516 36.367 -1.851
RESID 67 (I): H 8.720 8.720 7.909 0.811
RESID 68 (V): N 128.292 128.292 126.136 2.156
RESID 68 (V): HA 4.672 4.672 4.326 0.346
RESID 68 (V): C 176.302 176.302 176.114 0.188
RESID 68 (V): CA 55.027 55.027 60.233 -5.206
RESID 68 (V): CB 33.695 33.695 34.074 -0.379
RESID 68 (V): H 9.141 9.141 8.522 0.619
RESID 69 (F): N 129.227 129.227 122.438 6.789
RESID 69 (F): HA 4.679 4.679 4.330 0.349
RESID 69 (F): C 176.295 176.295 176.320 -0.025
RESID 69 (F): CA 55.054 55.054 59.161 -4.107
RESID 69 (F): CB 33.698 33.698 39.494 -5.796
RESID 69 (F): H 9.256 9.256 8.556 0.700
RESID 70 (R): N 121.729 121.729 118.398 3.331
RESID 70 (R): HA 4.027 4.027 4.141 -0.114
RESID 70 (R): C 176.193 176.193 175.572 0.621
RESID 70 (R): CA 56.660 56.660 56.752 -0.092
RESID 70 (R): CB 30.010 30.010 30.161 -0.151
RESID 70 (R): H 8.277 8.277 8.479 -0.202
RESID 71 (A): N 124.554 124.554 124.277 0.277
RESID 71 (A): C 177.627 177.627 176.405 1.222
RESID 71 (A): CA 52.479 52.479 51.452 1.027
RESID 71 (A): CB 19.027 19.027 20.635 -1.608
RESID 71 (A): H 8.166 8.166 7.982 0.184
N HA C CA CB H
RESID 3 (K): -0.102 0.130 0.792 -0.265 0.911 0.241
RESID 4 (D): -5.239 -0.192 -0.700 0.156 -0.507 -0.219
RESID 5 (D): -5.949 -0.252 -0.761 0.849 0.731 -0.488
RESID 6 (V): 0.246 0.350 0.039 -1.208 1.686 0.523
RESID 7 (I): 1.906 -0.350 -0.055 -0.199 -0.344 0.682
RESID 8 (Q): -2.343 1.108 0.514 -2.097 1.518 0.005
RESID 9 (M): -1.749 -0.114 -1.282 0.617 2.350 -0.113
RESID 10 (Q): -1.742 0.241 0.284 -0.801 0.613 0.090
RESID 11 (G): -5.489 ----- -1.101 1.801 ----- -0.090
RESID 12 (E): 1.078 -0.208 -0.411 -0.258 -0.143 -0.088
RESID 13 (V): 1.096 -0.331 0.628 -0.234 -0.291 0.137
RESID 14 (I): -2.983 0.134 0.077 0.353 -0.178 0.322
RESID 15 (E): 0.049 -0.245 -1.164 1.608 0.465 -0.263
RESID 16 (N): 6.718 0.089 0.352 0.073 -1.877 0.450
RESID 17 (L): -0.040 -0.172 -1.191 1.931 -7.411 0.585
RESID 18 (P): ----- -0.168 -0.577 0.692 -0.403 -----
RESID 19 (N): 3.043 -0.097 0.969 0.175 -0.480 0.111
RESID 20 (A): 3.897 -0.349 -1.180 -0.101 -0.263 0.255
RESID 21 (T): -0.299 -0.358 -0.542 0.910 0.299 -1.116
RESID 23 (R): 2.532 -0.680 0.096 1.640 -2.948 0.631
RESID 24 (V): 10.574 ----- -0.244 0.941 -1.278 0.392
RESID 26 (L): ----- -0.227 -3.945 2.708 -5.643 -----
RESID 27 (E): 0.378 -0.059 -1.570 0.241 0.122 -0.468
RESID 28 (N): -5.045 -0.005 0.641 -1.571 -1.008 -1.216
RESID 29 (G): 3.393 ----- 0.354 0.304 ----- 0.196
RESID 30 (H): 0.179 -0.114 -1.249 -0.755 -0.756 -0.013
RESID 31 (V): 3.892 0.028 0.598 0.834 0.003 0.064
RESID 32 (V): -0.997 0.113 -0.635 -2.024 1.498 0.000
RESID 33 (L): -5.063 -0.295 -2.202 4.800 -9.052 -0.431
RESID 34 (G): -0.960 ----- -0.333 -1.973 ----- 0.465
RESID 35 (H): 0.151 -0.223 0.439 0.953 -0.182 -0.365
RESID 36 (I): -0.762 0.111 1.032 1.999 -0.219 1.028
RESID 37 (S): -1.450 -0.281 1.789 0.083 -1.447 0.053
RESID 38 (G): 3.143 ----- 2.660 0.897 ----- 0.565
RESID 39 (K): 2.837 -0.141 0.628 -0.250 -0.478 -0.205
RESID 40 (M): 1.046 0.132 -1.113 -0.219 0.582 -0.179
RESID 41 (R): 0.010 -0.159 -0.542 -0.753 0.555 -0.308
RESID 42 (M): 0.567 -0.110 0.232 1.397 -0.180 0.042
RESID 43 (H): 0.680 -0.054 -0.559 1.103 0.516 0.262
RESID 44 (Y): 3.385 0.178 -0.143 -0.227 2.731 0.285
RESID 45 (I): 5.599 -0.339 -2.180 -0.431 0.283 -0.533
RESID 46 (R): 4.315 -0.339 0.346 0.203 0.091 -0.361
RESID 47 (I): 4.412 0.040 -1.644 -1.178 -0.149 -0.243
RESID 48 (L): 5.407 -0.221 0.031 9.396 -6.176 0.874
RESID 49 (P): ----- -0.633 0.041 0.221 -0.378 -----
RESID 50 (G): 1.652 ----- 1.352 -0.404 ----- 0.864
RESID 51 (D): 1.096 -0.272 0.457 2.194 -2.405 0.465
RESID 52 (K): -3.990 0.327 0.643 -2.024 -0.648 -0.157
RESID 53 (V): -6.812 0.212 0.374 -1.146 -0.228 -0.645
RESID 54 (T): 0.012 -0.560 -0.206 0.478 -0.893 0.322
RESID 55 (V): 3.000 0.164 0.086 -1.511 -0.958 -0.046
RESID 56 (E): -4.431 0.465 1.365 -0.922 0.613 0.578
RESID 57 (L): -4.212 0.047 0.708 0.641 -2.864 1.150
RESID 58 (T): -1.401 -0.002 -0.605 -0.339 0.641 0.090
RESID 59 (P): ----- -0.300 -0.937 -0.316 0.152 -----
RESID 60 (Y): -4.073 0.038 -0.587 -1.500 -0.471 -0.569
RESID 61 (D): 1.954 -0.150 -0.171 -0.279 -1.399 -0.176
RESID 62 (L): 2.081 -0.390 -0.900 -0.749 -0.768 0.193
RESID 63 (S): -0.402 -0.146 0.158 1.776 0.232 0.211
RESID 64 (R): 4.315 0.123 0.857 -1.117 1.198 0.172
RESID 65 (A): -3.881 -0.291 0.529 0.676 -0.846 -0.493
RESID 66 (R): 2.663 0.087 0.318 -0.396 1.093 -0.167
RESID 67 (I): 1.249 0.504 -0.650 0.004 -1.851 0.811
RESID 68 (V): 2.156 0.346 0.188 -5.206 -0.379 0.619
RESID 69 (F): 6.789 0.349 -0.025 -4.107 -5.796 0.700
RESID 70 (R): 3.331 -0.114 0.621 -0.092 -0.151 -0.202
RESID 71 (A): 0.277 ----- 1.222 1.027 -1.608 0.184
DATA CS_STAT_INFO N RMS: 3.455 ppm Count: 64 Average Difference: -0.490 +/- 3.447 ppm
DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 71 Average Difference: 0.080 +/- 0.393 ppm
DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 68 Average Difference: 0.116 +/- 1.012 ppm
DATA CS_STAT_INFO CA RMS: 1.849 ppm Count: 68 Average Difference: -0.119 +/- 1.859 ppm
DATA CS_STAT_INFO CB RMS: 2.226 ppm Count: 63 Average Difference: 0.700 +/- 2.130 ppm
DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 64 Average Difference: -0.080 +/- 0.474 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 125.535 125.535 123.997 1.538
RESID 2 (A): HA 4.243 4.243 4.577 -0.334
RESID 2 (A): C 177.715 177.715 176.863 0.852
RESID 2 (A): CA 52.443 52.443 51.931 0.512
RESID 2 (A): CB 19.244 19.244 21.140 -1.896
RESID 2 (A): H 8.245 8.245 7.812 0.433
RESID 3 (K): N 120.509 120.509 119.383 1.126
RESID 3 (K): HA 4.208 4.208 4.075 0.133
RESID 3 (K): C 176.294 176.294 175.478 0.816
RESID 3 (K): CA 56.446 56.446 56.526 -0.080
RESID 3 (K): CB 32.804 32.804 31.261 1.543
RESID 3 (K): H 8.233 8.233 8.501 -0.268
RESID 4 (D): N 120.299 120.299 119.500 0.799
RESID 4 (D): HA 4.563 4.563 4.417 0.146
RESID 4 (D): C 175.657 175.657 175.519 0.138
RESID 4 (D): CA 54.278 54.278 54.542 -0.264
RESID 4 (D): CB 41.054 41.054 41.811 -0.757
RESID 4 (D): H 8.185 8.185 7.911 0.274
RESID 5 (D): N 120.293 120.293 120.986 -0.693
RESID 5 (D): HA 4.525 4.525 4.809 -0.284
RESID 5 (D): C 175.396 175.396 175.016 0.380
RESID 5 (D): CA 54.433 54.433 54.003 0.430
RESID 5 (D): CB 41.072 41.072 40.662 0.410
RESID 5 (D): H 8.082 8.082 8.640 -0.558
RESID 6 (V): N 116.889 116.889 116.794 0.095
RESID 6 (V): HA 4.384 4.384 5.230 -0.846
RESID 6 (V): C 175.536 175.536 174.502 1.034
RESID 6 (V): CA 61.196 61.196 60.294 0.902
RESID 6 (V): CB 34.079 34.079 33.214 0.865
RESID 6 (V): H 7.692 7.692 7.544 0.148
RESID 7 (I): N 123.931 123.931 121.465 2.466
RESID 7 (I): HA 4.319 4.319 4.650 -0.331
RESID 7 (I): C 174.693 174.693 174.374 0.319
RESID 7 (I): CA 59.971 59.971 60.622 -0.651
RESID 7 (I): CB 40.750 40.750 41.260 -0.510
RESID 7 (I): H 8.638 8.638 7.944 0.694
RESID 8 (Q): N 123.223 123.223 126.324 -3.101
RESID 8 (Q): HA 5.460 5.460 4.882 0.578
RESID 8 (Q): C 175.824 175.824 175.321 0.503
RESID 8 (Q): CA 54.115 54.115 55.629 -1.514
RESID 8 (Q): CB 30.721 30.721 30.116 0.605
RESID 8 (Q): H 8.381 8.381 8.432 -0.051
RESID 9 (M): N 121.931 121.931 121.766 0.165
RESID 9 (M): HA 4.657 4.657 4.807 -0.150
RESID 9 (M): C 173.567 173.567 174.241 -0.674
RESID 9 (M): CA 54.778 54.778 53.659 1.119
RESID 9 (M): CB 38.194 38.194 37.752 0.442
RESID 9 (M): H 8.858 8.858 8.994 -0.136
RESID 10 (Q): N 119.772 119.772 120.091 -0.319
RESID 10 (Q): HA 5.049 5.049 4.678 0.371
RESID 10 (Q): C 175.878 175.878 175.798 0.080
RESID 10 (Q): CA 54.620 54.620 54.797 -0.177
RESID 10 (Q): CB 30.978 30.978 28.288 2.689
RESID 10 (Q): H 8.768 8.768 8.606 0.162
RESID 11 (G): N 106.316 106.316 110.531 -4.215
RESID 11 (G): C 170.761 170.761 172.371 -1.610
RESID 11 (G): CA 45.623 45.623 43.795 1.828
RESID 11 (G): H 8.708 8.708 8.486 0.222
RESID 12 (E): N 120.360 120.360 118.851 1.509
RESID 12 (E): HA 5.135 5.135 5.239 -0.104
RESID 12 (E): C 175.783 175.783 175.869 -0.086
RESID 12 (E): CA 53.581 53.581 54.336 -0.755
RESID 12 (E): CB 33.758 33.758 33.941 -0.184
RESID 12 (E): H 8.438 8.438 8.455 -0.017
RESID 13 (V): N 126.730 126.730 125.131 1.599
RESID 13 (V): HA 3.824 3.824 4.079 -0.255
RESID 13 (V): C 176.691 176.691 175.122 1.569
RESID 13 (V): CA 64.689 64.689 64.671 0.018
RESID 13 (V): CB 31.525 31.525 31.249 0.276
RESID 13 (V): H 8.957 8.957 8.754 0.203
RESID 14 (I): N 124.542 124.542 127.853 -3.311
RESID 14 (I): HA 4.576 4.576 4.349 0.227
RESID 14 (I): C 175.731 175.731 175.280 0.451
RESID 14 (I): CA 61.196 61.196 60.351 0.845
RESID 14 (I): CB 39.570 39.570 40.225 -0.655
RESID 14 (I): H 9.314 9.314 8.895 0.419
RESID 15 (E): N 119.317 119.317 118.992 0.325
RESID 15 (E): HA 4.371 4.371 4.653 -0.282
RESID 15 (E): C 173.127 173.127 174.213 -1.086
RESID 15 (E): CA 56.615 56.615 55.348 1.267
RESID 15 (E): CB 34.290 34.290 33.785 0.505
RESID 15 (E): H 7.442 7.442 7.712 -0.270
RESID 16 (N): N 127.204 127.204 119.062 8.142
RESID 16 (N): HA 4.689 4.689 5.056 -0.367
RESID 16 (N): C 174.024 174.024 174.504 -0.480
RESID 16 (N): CA 53.040 53.040 52.636 0.404
RESID 16 (N): CB 37.673 37.673 40.351 -2.678
RESID 16 (N): H 9.025 9.025 8.499 0.526
RESID 17 (L): N 125.683 125.683 120.506 5.177
RESID 17 (L): HA 4.647 4.647 4.926 -0.279
RESID 17 (L): C 174.040 174.040 174.968 -0.928
RESID 17 (L): CA 53.306 53.306 52.436 0.870
RESID 17 (L): CB 37.687 37.687 45.728 -8.041
RESID 17 (L): H 8.034 8.034 8.419 -0.385
RESID 18 (P): HA 4.288 4.288 4.449 -0.161
RESID 18 (P): C 176.016 176.016 177.080 -1.064
RESID 18 (P): CA 63.367 63.367 62.881 0.486
RESID 18 (P): CB 32.091 32.091 32.210 -0.119
RESID 19 (N): N 116.522 116.522 115.774 0.748
RESID 19 (N): HA 4.245 4.245 4.270 -0.025
RESID 19 (N): C 174.993 174.993 174.165 0.828
RESID 19 (N): CA 53.571 53.571 54.056 -0.485
RESID 19 (N): CB 36.724 36.724 37.510 -0.786
RESID 19 (N): H 8.567 8.567 8.832 -0.265
RESID 20 (A): N 118.637 118.637 115.891 2.746
RESID 20 (A): HA 3.721 3.721 3.847 -0.126
RESID 20 (A): C 175.092 175.092 175.707 -0.615
RESID 20 (A): CA 52.977 52.977 53.059 -0.081
RESID 20 (A): CB 17.104 17.104 17.395 -0.291
RESID 20 (A): H 8.525 8.525 8.215 0.310
RESID 21 (T): N 108.302 108.302 108.769 -0.467
RESID 21 (T): HA 4.885 4.885 5.032 -0.147
RESID 21 (T): C 172.847 172.847 173.141 -0.294
RESID 21 (T): CA 60.830 60.830 59.604 1.226
RESID 21 (T): CB 71.112 71.112 70.667 0.445
RESID 21 (T): H 6.252 6.252 7.329 -1.077
RESID 23 (R): N 123.805 123.805 120.786 3.019
RESID 23 (R): HA 4.930 4.930 5.488 -0.558
RESID 23 (R): C 174.832 174.832 175.130 -0.298
RESID 23 (R): CA 56.418 56.418 54.780 1.638
RESID 23 (R): CB 31.445 31.445 33.027 -1.582
RESID 23 (R): H 8.987 8.987 8.697 0.290
RESID 24 (V): N 127.572 127.572 119.136 8.436
RESID 24 (V): C 173.297 173.297 174.169 -0.872
RESID 24 (V): CA 60.839 60.839 59.813 1.026
RESID 24 (V): CB 34.641 34.641 35.881 -1.240
RESID 24 (V): H 9.349 9.349 8.855 0.494
RESID 26 (L): HA 4.204 4.204 4.418 -0.214
RESID 26 (L): C 174.549 174.549 178.408 -3.859
RESID 26 (L): CA 56.400 56.400 54.601 1.799
RESID 26 (L): CB 36.020 36.020 42.399 -6.379
RESID 27 (E): N 119.804 119.804 117.425 2.379
RESID 27 (E): HA 4.078 4.078 4.216 -0.138
RESID 27 (E): C 176.188 176.188 177.262 -1.074
RESID 27 (E): CA 58.524 58.524 58.324 0.200
RESID 27 (E): CB 29.608 29.608 29.278 0.330
RESID 27 (E): H 8.393 8.393 8.685 -0.292
RESID 28 (N): N 113.245 113.245 117.973 -4.728
RESID 28 (N): HA 4.561 4.561 4.620 -0.059
RESID 28 (N): C 176.329 176.329 176.105 0.224
RESID 28 (N): CA 52.301 52.301 53.607 -1.306
RESID 28 (N): CB 37.467 37.467 39.003 -1.536
RESID 28 (N): H 7.100 7.100 8.571 -1.471
RESID 29 (G): N 108.088 108.088 106.630 1.458
RESID 29 (G): C 174.238 174.238 173.954 0.284
RESID 29 (G): CA 45.066 45.066 45.200 -0.134
RESID 29 (G): H 8.228 8.228 8.341 -0.113
RESID 30 (H): N 119.594 119.594 118.303 1.291
RESID 30 (H): HA 4.542 4.542 4.672 -0.130
RESID 30 (H): C 173.598 173.598 174.592 -0.994
RESID 30 (H): CA 55.603 55.603 54.522 1.081
RESID 30 (H): CB 29.666 29.666 30.373 -0.707
RESID 30 (H): H 7.840 7.840 7.944 -0.104
RESID 31 (V): N 123.476 123.476 117.219 6.257
RESID 31 (V): HA 4.988 4.988 4.661 0.327
RESID 31 (V): C 176.217 176.217 175.360 0.857
RESID 31 (V): CA 61.348 61.348 60.501 0.847
RESID 31 (V): CB 32.608 32.608 33.348 -0.740
RESID 31 (V): H 8.384 8.384 8.287 0.097
RESID 32 (V): N 119.944 119.944 121.253 -1.309
RESID 32 (V): HA 4.691 4.691 4.491 0.200
RESID 32 (V): C 173.802 173.802 174.884 -1.082
RESID 32 (V): CA 58.327 58.327 60.039 -1.712
RESID 32 (V): CB 35.466 35.466 34.066 1.399
RESID 32 (V): H 8.933 8.933 8.876 0.057
RESID 33 (L): N 122.390 122.390 122.686 -0.296
RESID 33 (L): HA 5.065 5.065 5.472 -0.407
RESID 33 (L): C 173.779 173.779 176.455 -2.676
RESID 33 (L): CA 58.417 58.417 53.334 5.083
RESID 33 (L): CB 35.455 35.455 43.354 -7.899
RESID 33 (L): H 8.075 8.075 8.343 -0.268
RESID 34 (G): N 111.534 111.534 108.880 2.654
RESID 34 (G): C 171.754 171.754 172.306 -0.552
RESID 34 (G): CA 43.752 43.752 45.475 -1.723
RESID 34 (G): H 9.710 9.710 8.430 1.280
RESID 35 (H): N 117.412 117.412 116.139 1.273
RESID 35 (H): HA 5.396 5.396 5.179 0.217
RESID 35 (H): C 173.973 173.973 173.869 0.104
RESID 35 (H): CA 54.408 54.408 53.432 0.976
RESID 35 (H): CB 32.435 32.435 32.794 -0.359
RESID 35 (H): H 8.002 8.002 7.985 0.017
RESID 36 (I): N 122.073 122.073 123.106 -1.033
RESID 36 (I): HA 4.340 4.340 4.136 0.204
RESID 36 (I): C 175.549 175.549 174.843 0.706
RESID 36 (I): CA 61.351 61.351 60.395 0.956
RESID 36 (I): CB 39.145 39.145 38.695 0.450
RESID 36 (I): H 9.102 9.102 8.210 0.892
RESID 37 (S): N 121.153 121.153 124.236 -3.083
RESID 37 (S): HA 4.519 4.519 4.878 -0.359
RESID 37 (S): C 174.975 174.975 173.233 1.742
RESID 37 (S): CA 57.656 57.656 56.944 0.712
RESID 37 (S): CB 64.856 64.856 65.943 -1.087
RESID 37 (S): H 8.474 8.474 8.425 0.049
RESID 38 (G): N 112.083 112.083 108.843 3.240
RESID 38 (G): C 175.790 175.790 174.132 1.658
RESID 38 (G): CA 46.419 46.419 44.587 1.832
RESID 38 (G): H 8.921 8.921 8.168 0.753
RESID 39 (K): N 121.180 121.180 120.258 0.922
RESID 39 (K): HA 4.106 4.106 4.228 -0.122
RESID 39 (K): C 178.014 178.014 178.453 -0.439
RESID 39 (K): CA 58.109 58.109 58.144 -0.035
RESID 39 (K): CB 32.355 32.355 32.574 -0.219
RESID 39 (K): H 8.361 8.361 8.533 -0.172
RESID 40 (M): N 118.268 118.268 117.303 0.965
RESID 40 (M): HA 4.320 4.320 4.073 0.247
RESID 40 (M): C 177.027 177.027 177.546 -0.519
RESID 40 (M): CA 56.473 56.473 59.423 -2.950
RESID 40 (M): CB 32.505 32.505 32.143 0.362
RESID 40 (M): H 7.888 7.888 8.442 -0.554
RESID 41 (R): N 119.656 119.656 116.862 2.794
RESID 41 (R): HA 4.015 4.015 4.056 -0.041
RESID 41 (R): C 177.123 177.123 177.490 -0.367
RESID 41 (R): CA 57.762 57.762 58.683 -0.921
RESID 41 (R): CB 30.058 30.058 29.595 0.463
RESID 41 (R): H 7.872 7.872 8.526 -0.654
RESID 42 (M): N 117.106 117.106 116.366 0.740
RESID 42 (M): HA 4.218 4.218 4.194 0.024
RESID 42 (M): C 176.078 176.078 177.473 -1.395
RESID 42 (M): CA 56.295 56.295 56.261 0.034
RESID 42 (M): CB 32.024 32.024 32.051 -0.027
RESID 42 (M): H 7.839 7.839 7.674 0.165
RESID 43 (H): N 117.200 117.200 115.934 1.266
RESID 43 (H): HA 4.485 4.485 4.430 0.055
RESID 43 (H): C 174.357 174.357 174.828 -0.471
RESID 43 (H): CA 55.848 55.848 56.669 -0.821
RESID 43 (H): CB 30.005 30.005 29.906 0.099
RESID 43 (H): H 7.720 7.720 7.701 0.019
RESID 44 (Y): N 119.368 119.368 115.690 3.678
RESID 44 (Y): HA 4.342 4.342 4.220 0.122
RESID 44 (Y): C 175.078 175.078 174.979 0.099
RESID 44 (Y): CA 58.235 58.235 58.915 -0.680
RESID 44 (Y): CB 37.896 37.896 35.075 2.821
RESID 44 (Y): H 7.817 7.817 7.365 0.452
RESID 45 (I): N 122.575 122.575 115.589 6.986
RESID 45 (I): HA 3.879 3.879 4.396 -0.517
RESID 45 (I): C 174.785 174.785 176.348 -1.563
RESID 45 (I): CA 60.823 60.823 59.864 0.959
RESID 45 (I): CB 38.901 38.901 39.197 -0.296
RESID 45 (I): H 7.476 7.476 7.836 -0.360
RESID 46 (R): N 125.127 125.127 123.995 1.132
RESID 46 (R): HA 4.230 4.230 4.295 -0.065
RESID 46 (R): C 174.757 174.757 175.391 -0.634
RESID 46 (R): CA 55.795 55.795 56.480 -0.685
RESID 46 (R): CB 30.700 30.700 30.293 0.407
RESID 46 (R): H 8.112 8.112 8.537 -0.425
RESID 47 (I): N 125.531 125.531 123.231 2.300
RESID 47 (I): HA 4.104 4.104 4.291 -0.187
RESID 47 (I): C 174.500 174.500 174.961 -0.461
RESID 47 (I): CA 60.580 60.580 60.778 -0.198
RESID 47 (I): CB 38.399 38.399 39.639 -1.240
RESID 47 (I): H 7.781 7.781 8.388 -0.607
RESID 48 (L): N 129.762 129.762 126.333 3.429
RESID 48 (L): HA 4.910 4.910 4.751 0.159
RESID 48 (L): C 174.536 174.536 174.289 0.247
RESID 48 (L): CA 60.649 60.649 51.805 8.844
RESID 48 (L): CB 38.412 38.412 45.821 -7.409
RESID 48 (L): H 8.754 8.754 8.069 0.685
RESID 49 (P): HA 3.847 3.847 4.358 -0.511
RESID 49 (P): C 177.177 177.177 176.890 0.287
RESID 49 (P): CA 63.776 63.776 63.576 0.200
RESID 49 (P): CB 31.107 31.107 31.186 -0.079
RESID 50 (G): N 115.039 115.039 113.791 1.248
RESID 50 (G): C 174.684 174.684 173.647 1.037
RESID 50 (G): CA 44.342 44.342 44.661 -0.319
RESID 50 (G): H 9.247 9.247 8.262 0.985
RESID 51 (D): N 122.122 122.122 121.536 0.586
RESID 51 (D): HA 4.492 4.492 4.771 -0.279
RESID 51 (D): C 175.571 175.571 175.347 0.224
RESID 51 (D): CA 55.304 55.304 52.989 2.315
RESID 51 (D): CB 40.824 40.824 42.764 -1.940
RESID 51 (D): H 8.157 8.157 7.731 0.426
RESID 52 (K): N 121.252 121.252 123.233 -1.981
RESID 52 (K): HA 4.982 4.982 4.634 0.348
RESID 52 (K): C 176.797 176.797 176.015 0.782
RESID 52 (K): CA 54.745 54.745 56.825 -2.080
RESID 52 (K): CB 32.236 32.236 32.808 -0.572
RESID 52 (K): H 8.501 8.501 8.603 -0.102
RESID 53 (V): N 114.328 114.328 121.629 -7.301
RESID 53 (V): HA 4.849 4.849 4.706 0.143
RESID 53 (V): C 174.261 174.261 174.084 0.177
RESID 53 (V): CA 58.169 58.169 59.422 -1.253
RESID 53 (V): CB 35.670 35.670 35.006 0.664
RESID 53 (V): H 8.552 8.552 9.030 -0.478
RESID 54 (T): N 117.790 117.790 120.300 -2.510
RESID 54 (T): HA 4.642 4.642 4.895 -0.253
RESID 54 (T): C 173.653 173.653 173.677 -0.024
RESID 54 (T): CA 62.276 62.276 63.193 -0.917
RESID 54 (T): CB 69.042 69.042 69.696 -0.654
RESID 54 (T): H 8.421 8.421 8.151 0.270
RESID 55 (V): N 120.671 120.671 118.236 2.435
RESID 55 (V): HA 5.235 5.235 5.174 0.061
RESID 55 (V): C 174.027 174.027 173.567 0.460
RESID 55 (V): CA 57.892 57.892 59.384 -1.492
RESID 55 (V): CB 34.322 34.322 36.040 -1.718
RESID 55 (V): H 9.096 9.096 8.979 0.117
RESID 56 (E): N 121.070 121.070 122.419 -1.349
RESID 56 (E): HA 5.185 5.185 5.017 0.168
RESID 56 (E): C 175.974 175.974 174.928 1.046
RESID 56 (E): CA 54.352 54.352 54.212 0.140
RESID 56 (E): CB 32.861 32.861 33.805 -0.944
RESID 56 (E): H 9.094 9.094 8.363 0.731
RESID 57 (L): N 124.646 124.646 128.867 -4.221
RESID 57 (L): HA 4.819 4.819 4.464 0.355
RESID 57 (L): C 175.906 175.906 176.168 -0.262
RESID 57 (L): CA 54.485 54.485 54.378 0.107
RESID 57 (L): CB 43.356 43.356 42.749 0.607
RESID 57 (L): H 9.030 9.030 8.149 0.881
RESID 58 (T): N 115.858 115.858 119.362 -3.504
RESID 58 (T): HA 4.841 4.841 4.478 0.363
RESID 58 (T): C 174.000 174.000 174.419 -0.419
RESID 58 (T): CA 58.292 58.292 61.290 -2.998
RESID 58 (T): CB 68.768 68.768 68.671 0.097
RESID 58 (T): H 8.743 8.743 8.079 0.664
RESID 59 (P): HA 3.986 3.986 4.385 -0.399
RESID 59 (P): C 176.595 176.595 177.508 -0.913
RESID 59 (P): CA 64.151 64.151 64.533 -0.382
RESID 59 (P): CB 31.710 31.710 31.837 -0.127
RESID 60 (Y): N 113.107 113.107 119.061 -5.954
RESID 60 (Y): HA 4.379 4.379 4.255 0.124
RESID 60 (Y): C 175.399 175.399 175.546 -0.147
RESID 60 (Y): CA 57.467 57.467 60.366 -2.899
RESID 60 (Y): CB 37.610 37.610 38.904 -1.294
RESID 60 (Y): H 7.112 7.112 8.243 -1.131
RESID 61 (D): N 118.812 118.812 113.437 5.375
RESID 61 (D): HA 4.647 4.647 4.797 -0.150
RESID 61 (D): C 175.315 175.315 174.809 0.506
RESID 61 (D): CA 53.770 53.770 53.518 0.252
RESID 61 (D): CB 40.718 40.718 43.302 -2.584
RESID 61 (D): H 7.389 7.389 7.634 -0.245
RESID 62 (L): N 123.980 123.980 119.238 4.742
RESID 62 (L): HA 4.292 4.292 4.525 -0.233
RESID 62 (L): C 175.285 175.285 176.404 -1.119
RESID 62 (L): CA 53.827 53.827 55.202 -1.375
RESID 62 (L): CB 40.743 40.743 42.559 -1.815
RESID 62 (L): H 8.546 8.546 8.383 0.163
RESID 63 (S): N 113.177 113.177 114.006 -0.829
RESID 63 (S): HA 4.506 4.506 4.536 -0.030
RESID 63 (S): C 174.295 174.295 173.614 0.681
RESID 63 (S): CA 59.561 59.561 58.379 1.182
RESID 63 (S): CB 64.377 64.377 62.999 1.377
RESID 63 (S): H 8.307 8.307 8.103 0.204
RESID 64 (R): N 121.271 121.271 115.391 5.880
RESID 64 (R): HA 4.996 4.996 4.690 0.306
RESID 64 (R): C 174.350 174.350 173.330 1.020
RESID 64 (R): CA 54.956 54.956 55.650 -0.694
RESID 64 (R): CB 32.772 32.772 31.211 1.561
RESID 64 (R): H 7.477 7.477 7.388 0.089
RESID 65 (A): N 121.899 121.899 125.711 -3.812
RESID 65 (A): HA 4.821 4.821 5.099 -0.278
RESID 65 (A): C 175.764 175.764 175.188 0.576
RESID 65 (A): CA 51.114 51.114 50.064 1.050
RESID 65 (A): CB 22.447 22.447 23.348 -0.900
RESID 65 (A): H 8.371 8.371 8.791 -0.420
RESID 66 (R): N 120.933 120.933 118.907 2.026
RESID 66 (R): HA 4.682 4.682 4.412 0.270
RESID 66 (R): C 175.669 175.669 175.429 0.240
RESID 66 (R): CA 54.202 54.202 54.440 -0.238
RESID 66 (R): CB 32.697 32.697 31.489 1.208
RESID 66 (R): H 8.531 8.531 8.713 -0.182
RESID 67 (I): N 125.277 125.277 124.340 0.937
RESID 67 (I): HA 4.532 4.532 4.001 0.531
RESID 67 (I): C 174.856 174.856 174.955 -0.099
RESID 67 (I): CA 60.726 60.726 62.395 -1.669
RESID 67 (I): CB 34.516 34.516 38.218 -3.702
RESID 67 (I): H 8.720 8.720 7.735 0.985
RESID 68 (V): N 128.292 128.292 124.042 4.250
RESID 68 (V): HA 4.672 4.672 4.163 0.509
RESID 68 (V): C 176.302 176.302 175.544 0.758
RESID 68 (V): CA 55.027 55.027 59.489 -4.462
RESID 68 (V): CB 33.695 33.695 34.183 -0.488
RESID 68 (V): H 9.141 9.141 8.307 0.834
RESID 69 (F): N 129.227 129.227 118.926 10.301
RESID 69 (F): HA 4.679 4.679 4.423 0.256
RESID 69 (F): C 176.295 176.295 175.868 0.427
RESID 69 (F): CA 55.054 55.054 57.746 -2.692
RESID 69 (F): CB 33.698 33.698 39.152 -5.454
RESID 69 (F): H 9.256 9.256 7.731 1.525
RESID 70 (R): N 121.729 121.729 120.581 1.148
RESID 70 (R): HA 4.027 4.027 4.311 -0.284
RESID 70 (R): C 176.193 176.193 176.819 -0.626
RESID 70 (R): CA 56.660 56.660 57.042 -0.382
RESID 70 (R): CB 30.010 30.010 30.552 -0.542
RESID 70 (R): H 8.277 8.277 8.548 -0.271
RESID 71 (A): N 124.554 124.554 126.038 -1.484
RESID 71 (A): C 177.627 177.627 176.603 1.024
RESID 71 (A): CA 52.479 52.479 52.158 0.321
RESID 71 (A): CB 19.027 19.027 20.493 -1.466
RESID 71 (A): H 8.166 8.166 8.142 0.024
N HA C CA CB H
RESID 3 (K): 1.126 0.133 0.816 -0.080 1.543 -0.268
RESID 4 (D): 0.799 0.146 0.138 -0.264 -0.757 0.274
RESID 5 (D): -0.693 -0.284 0.380 0.430 0.410 -0.558
RESID 6 (V): 0.095 -0.846 1.034 0.902 0.865 0.148
RESID 7 (I): 2.466 -0.331 0.319 -0.651 -0.510 0.694
RESID 8 (Q): -3.101 0.578 0.503 -1.514 0.605 -0.051
RESID 9 (M): 0.165 -0.150 -0.674 1.119 0.442 -0.136
RESID 10 (Q): -0.319 0.371 0.080 -0.177 2.689 0.162
RESID 11 (G): -4.215 ----- -1.610 1.828 ----- 0.222
RESID 12 (E): 1.509 -0.104 -0.086 -0.755 -0.184 -0.017
RESID 13 (V): 1.599 -0.255 1.569 0.018 0.276 0.203
RESID 14 (I): -3.311 0.227 0.451 0.845 -0.655 0.419
RESID 15 (E): 0.325 -0.282 -1.086 1.267 0.505 -0.270
RESID 16 (N): 8.142 -0.367 -0.480 0.404 -2.678 0.526
RESID 17 (L): 5.177 -0.279 -0.928 0.870 -8.041 -0.385
RESID 18 (P): ----- -0.161 -1.064 0.486 -0.119 -----
RESID 19 (N): 0.748 -0.025 0.828 -0.485 -0.786 -0.265
RESID 20 (A): 2.746 -0.126 -0.615 -0.081 -0.291 0.310
RESID 21 (T): -0.467 -0.147 -0.294 1.226 0.445 -1.077
RESID 23 (R): 3.019 -0.558 -0.298 1.638 -1.582 0.290
RESID 24 (V): 8.436 ----- -0.872 1.026 -1.240 0.494
RESID 26 (L): ----- -0.214 -3.859 1.799 -6.379 -----
RESID 27 (E): 2.379 -0.138 -1.074 0.200 0.330 -0.292
RESID 28 (N): -4.728 -0.059 0.224 -1.306 -1.536 -1.471
RESID 29 (G): 1.458 ----- 0.284 -0.134 ----- -0.113
RESID 30 (H): 1.291 -0.130 -0.994 1.081 -0.707 -0.104
RESID 31 (V): 6.257 0.327 0.857 0.847 -0.740 0.097
RESID 32 (V): -1.309 0.200 -1.082 -1.712 1.399 0.057
RESID 33 (L): -0.296 -0.407 -2.676 5.083 -7.899 -0.268
RESID 34 (G): 2.654 ----- -0.552 -1.723 ----- 1.280
RESID 35 (H): 1.273 0.217 0.104 0.976 -0.359 0.017
RESID 36 (I): -1.033 0.204 0.706 0.956 0.450 0.892
RESID 37 (S): -3.083 -0.359 1.742 0.712 -1.087 0.049
RESID 38 (G): 3.240 ----- 1.658 1.832 ----- 0.753
RESID 39 (K): 0.922 -0.122 -0.439 -0.035 -0.219 -0.172
RESID 40 (M): 0.965 0.247 -0.519 -2.950 0.362 -0.554
RESID 41 (R): 2.794 -0.041 -0.367 -0.921 0.463 -0.654
RESID 42 (M): 0.740 0.024 -1.395 0.034 -0.027 0.165
RESID 43 (H): 1.266 0.055 -0.471 -0.821 0.099 0.019
RESID 44 (Y): 3.678 0.122 0.099 -0.680 2.821 0.452
RESID 45 (I): 6.986 -0.517 -1.563 0.959 -0.296 -0.360
RESID 46 (R): 1.132 -0.065 -0.634 -0.685 0.407 -0.425
RESID 47 (I): 2.300 -0.187 -0.461 -0.198 -1.240 -0.607
RESID 48 (L): 3.429 0.159 0.247 8.844 -7.409 0.685
RESID 49 (P): ----- -0.511 0.287 0.200 -0.079 -----
RESID 50 (G): 1.248 ----- 1.037 -0.319 ----- 0.985
RESID 51 (D): 0.586 -0.279 0.224 2.315 -1.940 0.426
RESID 52 (K): -1.981 0.348 0.782 -2.080 -0.572 -0.102
RESID 53 (V): -7.301 0.143 0.177 -1.253 0.664 -0.478
RESID 54 (T): -2.510 -0.253 -0.024 -0.917 -0.654 0.270
RESID 55 (V): 2.435 0.061 0.460 -1.492 -1.718 0.117
RESID 56 (E): -1.349 0.168 1.046 0.140 -0.944 0.731
RESID 57 (L): -4.221 0.355 -0.262 0.107 0.607 0.881
RESID 58 (T): -3.504 0.363 -0.419 -2.998 0.097 0.664
RESID 59 (P): ----- -0.399 -0.913 -0.382 -0.127 -----
RESID 60 (Y): -5.954 0.124 -0.147 -2.899 -1.294 -1.131
RESID 61 (D): 5.375 -0.150 0.506 0.252 -2.584 -0.245
RESID 62 (L): 4.742 -0.233 -1.119 -1.375 -1.815 0.163
RESID 63 (S): -0.829 -0.030 0.681 1.182 1.377 0.204
RESID 64 (R): 5.880 0.306 1.020 -0.694 1.561 0.089
RESID 65 (A): -3.812 -0.278 0.576 1.050 -0.900 -0.420
RESID 66 (R): 2.026 0.270 0.240 -0.238 1.208 -0.182
RESID 67 (I): 0.937 0.531 -0.099 -1.669 -3.702 0.985
RESID 68 (V): 4.250 0.509 0.758 -4.462 -0.488 0.834
RESID 69 (F): 10.301 0.256 0.427 -2.692 -5.454 1.525
RESID 70 (R): 1.148 -0.284 -0.626 -0.382 -0.542 -0.271
RESID 71 (A): -1.484 ----- 1.024 0.321 -1.466 0.024
DATA CS_STAT_INFO N RMS: 3.543 ppm Count: 64 Average Difference: -1.001 +/- 3.425 ppm
DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 71 Average Difference: 0.047 +/- 0.386 ppm
DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 68 Average Difference: 0.082 +/- 0.964 ppm
DATA CS_STAT_INFO CA RMS: 1.799 ppm Count: 68 Average Difference: -0.036 +/- 1.812 ppm
DATA CS_STAT_INFO CB RMS: 2.329 ppm Count: 63 Average Difference: 0.814 +/- 2.200 ppm
DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 64 Average Difference: -0.088 +/- 0.557 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 125.535 125.535 124.638 0.897
RESID 2 (A): HA 4.243 4.243 4.436 -0.193
RESID 2 (A): C 177.715 177.715 176.539 1.176
RESID 2 (A): CA 52.443 52.443 52.066 0.377
RESID 2 (A): CB 19.244 19.244 17.496 1.748
RESID 2 (A): H 8.245 8.245 8.492 -0.247
RESID 3 (K): N 120.509 120.509 121.861 -1.352
RESID 3 (K): HA 4.208 4.208 4.546 -0.338
RESID 3 (K): C 176.294 176.294 175.341 0.953
RESID 3 (K): CA 56.446 56.446 55.192 1.254
RESID 3 (K): CB 32.804 32.804 34.111 -1.307
RESID 3 (K): H 8.233 8.233 7.738 0.495
RESID 4 (D): N 120.299 120.299 122.785 -2.486
RESID 4 (D): HA 4.563 4.563 4.500 0.063
RESID 4 (D): C 175.657 175.657 176.210 -0.553
RESID 4 (D): CA 54.278 54.278 55.434 -1.155
RESID 4 (D): CB 41.054 41.054 41.173 -0.119
RESID 4 (D): H 8.185 8.185 8.532 -0.347
RESID 5 (D): N 120.293 120.293 124.540 -4.247
RESID 5 (D): HA 4.525 4.525 4.712 -0.187
RESID 5 (D): C 175.396 175.396 175.570 -0.174
RESID 5 (D): CA 54.433 54.433 53.504 0.929
RESID 5 (D): CB 41.072 41.072 41.214 -0.142
RESID 5 (D): H 8.082 8.082 8.562 -0.480
RESID 6 (V): N 116.889 116.889 119.056 -2.167
RESID 6 (V): HA 4.384 4.384 4.121 0.263
RESID 6 (V): C 175.536 175.536 175.878 -0.342
RESID 6 (V): CA 61.196 61.196 61.467 -0.271
RESID 6 (V): CB 34.079 34.079 32.765 1.314
RESID 6 (V): H 7.692 7.692 7.409 0.283
RESID 7 (I): N 123.931 123.931 121.610 2.321
RESID 7 (I): HA 4.319 4.319 4.594 -0.275
RESID 7 (I): C 174.693 174.693 174.163 0.530
RESID 7 (I): CA 59.971 59.971 61.039 -1.068
RESID 7 (I): CB 40.750 40.750 41.042 -0.292
RESID 7 (I): H 8.638 8.638 8.392 0.246
RESID 8 (Q): N 123.223 123.223 125.535 -2.312
RESID 8 (Q): HA 5.460 5.460 4.909 0.551
RESID 8 (Q): C 175.824 175.824 174.647 1.177
RESID 8 (Q): CA 54.115 54.115 54.834 -0.719
RESID 8 (Q): CB 30.721 30.721 29.657 1.064
RESID 8 (Q): H 8.381 8.381 8.335 0.046
RESID 9 (M): N 121.931 121.931 124.235 -2.304
RESID 9 (M): HA 4.657 4.657 4.803 -0.146
RESID 9 (M): C 173.567 173.567 174.328 -0.761
RESID 9 (M): CA 54.778 54.778 54.431 0.347
RESID 9 (M): CB 38.194 38.194 36.538 1.656
RESID 9 (M): H 8.858 8.858 9.132 -0.274
RESID 10 (Q): N 119.772 119.772 121.877 -2.105
RESID 10 (Q): HA 5.049 5.049 4.831 0.218
RESID 10 (Q): C 175.878 175.878 175.409 0.469
RESID 10 (Q): CA 54.620 54.620 55.453 -0.833
RESID 10 (Q): CB 30.978 30.978 30.201 0.777
RESID 10 (Q): H 8.768 8.768 8.600 0.168
RESID 11 (G): N 106.316 106.316 111.245 -4.929
RESID 11 (G): C 170.761 170.761 171.988 -1.227
RESID 11 (G): CA 45.623 45.623 43.738 1.885
RESID 11 (G): H 8.708 8.708 8.715 -0.007
RESID 12 (E): N 120.360 120.360 120.202 0.158
RESID 12 (E): HA 5.135 5.135 5.349 -0.214
RESID 12 (E): C 175.783 175.783 176.811 -1.028
RESID 12 (E): CA 53.581 53.581 53.539 0.042
RESID 12 (E): CB 33.758 33.758 33.349 0.409
RESID 12 (E): H 8.438 8.438 8.582 -0.144
RESID 13 (V): N 126.730 126.730 126.217 0.513
RESID 13 (V): HA 3.824 3.824 4.029 -0.205
RESID 13 (V): C 176.691 176.691 175.795 0.896
RESID 13 (V): CA 64.689 64.689 64.816 -0.127
RESID 13 (V): CB 31.525 31.525 31.599 -0.073
RESID 13 (V): H 8.957 8.957 8.827 0.130
RESID 14 (I): N 124.542 124.542 127.541 -2.999
RESID 14 (I): HA 4.576 4.576 4.333 0.243
RESID 14 (I): C 175.731 175.731 176.317 -0.586
RESID 14 (I): CA 61.196 61.196 61.262 -0.066
RESID 14 (I): CB 39.570 39.570 39.338 0.232
RESID 14 (I): H 9.314 9.314 8.923 0.391
RESID 15 (E): N 119.317 119.317 119.484 -0.167
RESID 15 (E): HA 4.371 4.371 4.659 -0.288
RESID 15 (E): C 173.127 173.127 174.251 -1.124
RESID 15 (E): CA 56.615 56.615 55.751 0.864
RESID 15 (E): CB 34.290 34.290 34.061 0.229
RESID 15 (E): H 7.442 7.442 7.751 -0.309
RESID 16 (N): N 127.204 127.204 119.512 7.692
RESID 16 (N): HA 4.689 4.689 4.798 -0.109
RESID 16 (N): C 174.024 174.024 174.087 -0.063
RESID 16 (N): CA 53.040 53.040 52.273 0.767
RESID 16 (N): CB 37.673 37.673 39.538 -1.865
RESID 16 (N): H 9.025 9.025 8.609 0.416
RESID 17 (L): N 125.683 125.683 123.409 2.274
RESID 17 (L): HA 4.647 4.647 4.761 -0.114
RESID 17 (L): C 174.040 174.040 175.528 -1.488
RESID 17 (L): CA 53.306 53.306 51.318 1.988
RESID 17 (L): CB 37.687 37.687 42.516 -4.829
RESID 17 (L): H 8.034 8.034 7.741 0.293
RESID 18 (P): HA 4.288 4.288 4.422 -0.134
RESID 18 (P): C 176.016 176.016 176.420 -0.404
RESID 18 (P): CA 63.367 63.367 62.941 0.426
RESID 18 (P): CB 32.091 32.091 32.183 -0.092
RESID 19 (N): N 116.522 116.522 115.393 1.129
RESID 19 (N): HA 4.245 4.245 4.349 -0.104
RESID 19 (N): C 174.993 174.993 174.798 0.195
RESID 19 (N): CA 53.571 53.571 53.784 -0.213
RESID 19 (N): CB 36.724 36.724 36.586 0.138
RESID 19 (N): H 8.567 8.567 8.790 -0.223
RESID 20 (A): N 118.637 118.637 116.076 2.561
RESID 20 (A): HA 3.721 3.721 3.939 -0.218
RESID 20 (A): C 175.092 175.092 176.049 -0.957
RESID 20 (A): CA 52.977 52.977 53.220 -0.243
RESID 20 (A): CB 17.104 17.104 17.930 -0.826
RESID 20 (A): H 8.525 8.525 8.309 0.216
RESID 21 (T): N 108.302 108.302 112.684 -4.382
RESID 21 (T): HA 4.885 4.885 5.507 -0.622
RESID 21 (T): C 172.847 172.847 173.811 -0.964
RESID 21 (T): CA 60.830 60.830 61.217 -0.386
RESID 21 (T): CB 71.112 71.112 71.055 0.057
RESID 21 (T): H 6.252 6.252 7.230 -0.978
RESID 23 (R): N 123.805 123.805 121.679 2.126
RESID 23 (R): HA 4.930 4.930 5.357 -0.427
RESID 23 (R): C 174.832 174.832 174.726 0.106
RESID 23 (R): CA 56.418 56.418 54.626 1.792
RESID 23 (R): CB 31.445 31.445 31.792 -0.347
RESID 23 (R): H 8.987 8.987 9.122 -0.135
RESID 24 (V): N 127.572 127.572 124.501 3.071
RESID 24 (V): C 173.297 173.297 174.775 -1.478
RESID 24 (V): CA 60.839 60.839 61.308 -0.469
RESID 24 (V): CB 34.641 34.641 33.953 0.688
RESID 24 (V): H 9.349 9.349 8.751 0.598
RESID 26 (L): HA 4.204 4.204 4.190 0.014
RESID 26 (L): C 174.549 174.549 178.049 -3.500
RESID 26 (L): CA 56.400 56.400 55.710 0.690
RESID 26 (L): CB 36.020 36.020 41.802 -5.782
RESID 27 (E): N 119.804 119.804 118.264 1.540
RESID 27 (E): HA 4.078 4.078 4.216 -0.138
RESID 27 (E): C 176.188 176.188 177.975 -1.787
RESID 27 (E): CA 58.524 58.524 58.264 0.260
RESID 27 (E): CB 29.608 29.608 29.682 -0.074
RESID 27 (E): H 8.393 8.393 8.526 -0.133
RESID 28 (N): N 113.245 113.245 117.128 -3.883
RESID 28 (N): HA 4.561 4.561 4.513 0.048
RESID 28 (N): C 176.329 176.329 175.393 0.936
RESID 28 (N): CA 52.301 52.301 53.593 -1.292
RESID 28 (N): CB 37.467 37.467 38.411 -0.944
RESID 28 (N): H 7.100 7.100 8.094 -0.994
RESID 29 (G): N 108.088 108.088 104.526 3.562
RESID 29 (G): C 174.238 174.238 173.845 0.393
RESID 29 (G): CA 45.066 45.066 44.763 0.303
RESID 29 (G): H 8.228 8.228 7.901 0.327
RESID 30 (H): N 119.594 119.594 118.422 1.172
RESID 30 (H): HA 4.542 4.542 4.564 -0.022
RESID 30 (H): C 173.598 173.598 174.749 -1.151
RESID 30 (H): CA 55.603 55.603 55.409 0.194
RESID 30 (H): CB 29.666 29.666 30.576 -0.909
RESID 30 (H): H 7.840 7.840 7.758 0.082
RESID 31 (V): N 123.476 123.476 119.970 3.506
RESID 31 (V): HA 4.988 4.988 4.904 0.084
RESID 31 (V): C 176.217 176.217 175.583 0.634
RESID 31 (V): CA 61.348 61.348 60.650 0.698
RESID 31 (V): CB 32.608 32.608 32.644 -0.036
RESID 31 (V): H 8.384 8.384 8.315 0.069
RESID 32 (V): N 119.944 119.944 123.268 -3.324
RESID 32 (V): HA 4.691 4.691 4.629 0.062
RESID 32 (V): C 173.802 173.802 174.327 -0.525
RESID 32 (V): CA 58.327 58.327 60.670 -2.343
RESID 32 (V): CB 35.466 35.466 33.183 2.283
RESID 32 (V): H 8.933 8.933 9.055 -0.122
RESID 33 (L): N 122.390 122.390 123.604 -1.214
RESID 33 (L): HA 5.065 5.065 5.711 -0.646
RESID 33 (L): C 173.779 173.779 176.440 -2.661
RESID 33 (L): CA 58.417 58.417 52.988 5.429
RESID 33 (L): CB 35.455 35.455 44.290 -8.835
RESID 33 (L): H 8.075 8.075 8.372 -0.297
RESID 34 (G): N 111.534 111.534 108.486 3.048
RESID 34 (G): C 171.754 171.754 171.916 -0.162
RESID 34 (G): CA 43.752 43.752 45.982 -2.230
RESID 34 (G): H 9.710 9.710 8.406 1.304
RESID 35 (H): N 117.412 117.412 117.124 0.288
RESID 35 (H): HA 5.396 5.396 5.434 -0.038
RESID 35 (H): C 173.973 173.973 173.952 0.021
RESID 35 (H): CA 54.408 54.408 53.906 0.502
RESID 35 (H): CB 32.435 32.435 32.745 -0.310
RESID 35 (H): H 8.002 8.002 8.308 -0.306
RESID 36 (I): N 122.073 122.073 123.672 -1.599
RESID 36 (I): HA 4.340 4.340 4.624 -0.284
RESID 36 (I): C 175.549 175.549 175.184 0.365
RESID 36 (I): CA 61.351 61.351 59.264 2.087
RESID 36 (I): CB 39.145 39.145 39.230 -0.084
RESID 36 (I): H 9.102 9.102 8.440 0.662
RESID 37 (S): N 121.153 121.153 124.950 -3.797
RESID 37 (S): HA 4.519 4.519 4.689 -0.170
RESID 37 (S): C 174.975 174.975 173.186 1.789
RESID 37 (S): CA 57.656 57.656 56.849 0.807
RESID 37 (S): CB 64.856 64.856 65.853 -0.997
RESID 37 (S): H 8.474 8.474 7.803 0.671
RESID 38 (G): N 112.083 112.083 109.557 2.526
RESID 38 (G): C 175.790 175.790 173.863 1.927
RESID 38 (G): CA 46.419 46.419 44.874 1.545
RESID 38 (G): H 8.921 8.921 7.986 0.935
RESID 39 (K): N 121.180 121.180 119.858 1.322
RESID 39 (K): HA 4.106 4.106 4.406 -0.300
RESID 39 (K): C 178.014 178.014 178.431 -0.417
RESID 39 (K): CA 58.109 58.109 57.986 0.123
RESID 39 (K): CB 32.355 32.355 32.851 -0.496
RESID 39 (K): H 8.361 8.361 8.672 -0.311
RESID 40 (M): N 118.268 118.268 116.359 1.909
RESID 40 (M): HA 4.320 4.320 4.025 0.295
RESID 40 (M): C 177.027 177.027 176.939 0.088
RESID 40 (M): CA 56.473 56.473 58.594 -2.122
RESID 40 (M): CB 32.505 32.505 32.026 0.479
RESID 40 (M): H 7.888 7.888 8.374 -0.486
RESID 41 (R): N 119.656 119.656 117.897 1.759
RESID 41 (R): HA 4.015 4.015 4.255 -0.240
RESID 41 (R): C 177.123 177.123 177.938 -0.815
RESID 41 (R): CA 57.762 57.762 58.084 -0.322
RESID 41 (R): CB 30.058 30.058 29.848 0.210
RESID 41 (R): H 7.872 7.872 7.790 0.082
RESID 42 (M): N 117.106 117.106 118.068 -0.962
RESID 42 (M): HA 4.218 4.218 4.106 0.112
RESID 42 (M): C 176.078 176.078 177.652 -1.574
RESID 42 (M): CA 56.295 56.295 57.442 -1.147
RESID 42 (M): CB 32.024 32.024 32.794 -0.770
RESID 42 (M): H 7.839 7.839 8.047 -0.208
RESID 43 (H): N 117.200 117.200 115.985 1.215
RESID 43 (H): HA 4.485 4.485 4.359 0.126
RESID 43 (H): C 174.357 174.357 174.385 -0.028
RESID 43 (H): CA 55.848 55.848 56.478 -0.630
RESID 43 (H): CB 30.005 30.005 29.840 0.165
RESID 43 (H): H 7.720 7.720 7.597 0.123
RESID 44 (Y): N 119.368 119.368 114.608 4.760
RESID 44 (Y): HA 4.342 4.342 4.284 0.058
RESID 44 (Y): C 175.078 175.078 176.250 -1.172
RESID 44 (Y): CA 58.235 58.235 58.271 -0.036
RESID 44 (Y): CB 37.896 37.896 35.047 2.849
RESID 44 (Y): H 7.817 7.817 7.082 0.735
RESID 45 (I): N 122.575 122.575 116.498 6.077
RESID 45 (I): HA 3.879 3.879 4.333 -0.454
RESID 45 (I): C 174.785 174.785 176.554 -1.769
RESID 45 (I): CA 60.823 60.823 60.669 0.154
RESID 45 (I): CB 38.901 38.901 38.717 0.184
RESID 45 (I): H 7.476 7.476 7.858 -0.382
RESID 46 (R): N 125.127 125.127 121.644 3.483
RESID 46 (R): HA 4.230 4.230 4.704 -0.474
RESID 46 (R): C 174.757 174.757 174.955 -0.198
RESID 46 (R): CA 55.795 55.795 55.344 0.451
RESID 46 (R): CB 30.700 30.700 29.957 0.743
RESID 46 (R): H 8.112 8.112 8.648 -0.536
RESID 47 (I): N 125.531 125.531 122.541 2.990
RESID 47 (I): HA 4.104 4.104 4.036 0.068
RESID 47 (I): C 174.500 174.500 176.050 -1.550
RESID 47 (I): CA 60.580 60.580 62.280 -1.700
RESID 47 (I): CB 38.399 38.399 38.585 -0.186
RESID 47 (I): H 7.781 7.781 8.406 -0.625
RESID 48 (L): N 129.762 129.762 126.155 3.607
RESID 48 (L): HA 4.910 4.910 4.827 0.083
RESID 48 (L): C 174.536 174.536 174.384 0.152
RESID 48 (L): CA 60.649 60.649 52.697 7.952
RESID 48 (L): CB 38.412 38.412 45.165 -6.753
RESID 48 (L): H 8.754 8.754 8.178 0.576
RESID 49 (P): HA 3.847 3.847 4.374 -0.527
RESID 49 (P): C 177.177 177.177 177.258 -0.081
RESID 49 (P): CA 63.776 63.776 63.014 0.763
RESID 49 (P): CB 31.107 31.107 31.933 -0.827
RESID 50 (G): N 115.039 115.039 112.348 2.691
RESID 50 (G): C 174.684 174.684 173.321 1.363
RESID 50 (G): CA 44.342 44.342 44.742 -0.400
RESID 50 (G): H 9.247 9.247 8.807 0.440
RESID 51 (D): N 122.122 122.122 120.846 1.276
RESID 51 (D): HA 4.492 4.492 4.763 -0.271
RESID 51 (D): C 175.571 175.571 174.855 0.716
RESID 51 (D): CA 55.304 55.304 53.233 2.071
RESID 51 (D): CB 40.824 40.824 43.460 -2.636
RESID 51 (D): H 8.157 8.157 7.723 0.434
RESID 52 (K): N 121.252 121.252 125.607 -4.355
RESID 52 (K): HA 4.982 4.982 4.472 0.510
RESID 52 (K): C 176.797 176.797 176.047 0.750
RESID 52 (K): CA 54.745 54.745 56.628 -1.883
RESID 52 (K): CB 32.236 32.236 32.785 -0.549
RESID 52 (K): H 8.501 8.501 8.649 -0.148
RESID 53 (V): N 114.328 114.328 122.226 -7.898
RESID 53 (V): HA 4.849 4.849 4.582 0.267
RESID 53 (V): C 174.261 174.261 173.875 0.386
RESID 53 (V): CA 58.169 58.169 59.834 -1.665
RESID 53 (V): CB 35.670 35.670 36.267 -0.597
RESID 53 (V): H 8.552 8.552 9.038 -0.486
RESID 54 (T): N 117.790 117.790 117.573 0.217
RESID 54 (T): HA 4.642 4.642 5.084 -0.442
RESID 54 (T): C 173.653 173.653 174.025 -0.372
RESID 54 (T): CA 62.276 62.276 62.061 0.215
RESID 54 (T): CB 69.042 69.042 69.822 -0.780
RESID 54 (T): H 8.421 8.421 8.055 0.366
RESID 55 (V): N 120.671 120.671 116.530 4.141
RESID 55 (V): HA 5.235 5.235 5.084 0.151
RESID 55 (V): C 174.027 174.027 173.733 0.294
RESID 55 (V): CA 57.892 57.892 59.243 -1.351
RESID 55 (V): CB 34.322 34.322 35.820 -1.498
RESID 55 (V): H 9.096 9.096 9.188 -0.092
RESID 56 (E): N 121.070 121.070 121.791 -0.721
RESID 56 (E): HA 5.185 5.185 4.985 0.200
RESID 56 (E): C 175.974 175.974 174.356 1.618
RESID 56 (E): CA 54.352 54.352 54.942 -0.590
RESID 56 (E): CB 32.861 32.861 33.945 -1.084
RESID 56 (E): H 9.094 9.094 8.518 0.576
RESID 57 (L): N 124.646 124.646 126.210 -1.564
RESID 57 (L): HA 4.819 4.819 4.747 0.072
RESID 57 (L): C 175.906 175.906 175.265 0.641
RESID 57 (L): CA 54.485 54.485 53.725 0.760
RESID 57 (L): CB 43.356 43.356 45.695 -2.339
RESID 57 (L): H 9.030 9.030 8.037 0.993
RESID 58 (T): N 115.858 115.858 115.544 0.314
RESID 58 (T): HA 4.841 4.841 5.011 -0.170
RESID 58 (T): C 174.000 174.000 174.251 -0.251
RESID 58 (T): CA 58.292 58.292 58.664 -0.372
RESID 58 (T): CB 68.768 68.768 69.045 -0.277
RESID 58 (T): H 8.743 8.743 8.506 0.237
RESID 59 (P): HA 3.986 3.986 4.366 -0.380
RESID 59 (P): C 176.595 176.595 177.526 -0.931
RESID 59 (P): CA 64.151 64.151 64.235 -0.084
RESID 59 (P): CB 31.710 31.710 31.729 -0.019
RESID 60 (Y): N 113.107 113.107 118.976 -5.869
RESID 60 (Y): HA 4.379 4.379 4.330 0.049
RESID 60 (Y): C 175.399 175.399 176.013 -0.614
RESID 60 (Y): CA 57.467 57.467 60.082 -2.615
RESID 60 (Y): CB 37.610 37.610 38.787 -1.177
RESID 60 (Y): H 7.112 7.112 8.212 -1.100
RESID 61 (D): N 118.812 118.812 116.438 2.374
RESID 61 (D): HA 4.647 4.647 4.956 -0.309
RESID 61 (D): C 175.315 175.315 175.442 -0.127
RESID 61 (D): CA 53.770 53.770 53.920 -0.150
RESID 61 (D): CB 40.718 40.718 43.758 -3.040
RESID 61 (D): H 7.389 7.389 7.676 -0.287
RESID 62 (L): N 123.980 123.980 118.916 5.064
RESID 62 (L): HA 4.292 4.292 4.807 -0.515
RESID 62 (L): C 175.285 175.285 176.438 -1.153
RESID 62 (L): CA 53.827 53.827 55.790 -1.963
RESID 62 (L): CB 40.743 40.743 42.026 -1.283
RESID 62 (L): H 8.546 8.546 8.296 0.250
RESID 63 (S): N 113.177 113.177 116.305 -3.128
RESID 63 (S): HA 4.506 4.506 4.629 -0.123
RESID 63 (S): C 174.295 174.295 172.988 1.307
RESID 63 (S): CA 59.561 59.561 57.592 1.969
RESID 63 (S): CB 64.377 64.377 63.475 0.902
RESID 63 (S): H 8.307 8.307 7.941 0.366
RESID 64 (R): N 121.271 121.271 116.401 4.870
RESID 64 (R): HA 4.996 4.996 4.651 0.345
RESID 64 (R): C 174.350 174.350 173.377 0.973
RESID 64 (R): CA 54.956 54.956 55.671 -0.715
RESID 64 (R): CB 32.772 32.772 31.958 0.814
RESID 64 (R): H 7.477 7.477 7.312 0.165
RESID 65 (A): N 121.899 121.899 124.108 -2.209
RESID 65 (A): HA 4.821 4.821 4.913 -0.092
RESID 65 (A): C 175.764 175.764 175.854 -0.090
RESID 65 (A): CA 51.114 51.114 50.566 0.548
RESID 65 (A): CB 22.447 22.447 22.945 -0.498
RESID 65 (A): H 8.371 8.371 8.559 -0.188
RESID 66 (R): N 120.933 120.933 120.216 0.717
RESID 66 (R): HA 4.682 4.682 4.251 0.431
RESID 66 (R): C 175.669 175.669 175.295 0.374
RESID 66 (R): CA 54.202 54.202 55.389 -1.187
RESID 66 (R): CB 32.697 32.697 30.295 2.402
RESID 66 (R): H 8.531 8.531 8.623 -0.092
RESID 67 (I): N 125.277 125.277 124.342 0.935
RESID 67 (I): HA 4.532 4.532 3.993 0.539
RESID 67 (I): C 174.856 174.856 175.605 -0.749
RESID 67 (I): CA 60.726 60.726 60.553 0.173
RESID 67 (I): CB 34.516 34.516 36.781 -2.264
RESID 67 (I): H 8.720 8.720 7.942 0.778
RESID 68 (V): N 128.292 128.292 125.544 2.748
RESID 68 (V): HA 4.672 4.672 4.045 0.627
RESID 68 (V): C 176.302 176.302 175.690 0.612
RESID 68 (V): CA 55.027 55.027 60.168 -5.141
RESID 68 (V): CB 33.695 33.695 34.038 -0.343
RESID 68 (V): H 9.141 9.141 8.372 0.769
RESID 69 (F): N 129.227 129.227 119.223 10.004
RESID 69 (F): HA 4.679 4.679 4.285 0.394
RESID 69 (F): C 176.295 176.295 176.863 -0.568
RESID 69 (F): CA 55.054 55.054 59.514 -4.460
RESID 69 (F): CB 33.698 33.698 39.074 -5.375
RESID 69 (F): H 9.256 9.256 8.123 1.133
RESID 70 (R): N 121.729 121.729 120.248 1.481
RESID 70 (R): HA 4.027 4.027 4.124 -0.097
RESID 70 (R): C 176.193 176.193 175.711 0.482
RESID 70 (R): CA 56.660 56.660 56.358 0.302
RESID 70 (R): CB 30.010 30.010 30.116 -0.106
RESID 70 (R): H 8.277 8.277 8.789 -0.512
RESID 71 (A): N 124.554 124.554 124.928 -0.374
RESID 71 (A): C 177.627 177.627 177.071 0.556
RESID 71 (A): CA 52.479 52.479 51.804 0.675
RESID 71 (A): CB 19.027 19.027 19.683 -0.656
RESID 71 (A): H 8.166 8.166 7.879 0.287
N HA C CA CB H
RESID 3 (K): -1.352 -0.338 0.953 1.254 -1.307 0.495
RESID 4 (D): -2.486 0.063 -0.553 -1.155 -0.119 -0.347
RESID 5 (D): -4.247 -0.187 -0.174 0.929 -0.142 -0.480
RESID 6 (V): -2.167 0.263 -0.342 -0.271 1.314 0.283
RESID 7 (I): 2.321 -0.275 0.530 -1.068 -0.292 0.246
RESID 8 (Q): -2.312 0.551 1.177 -0.719 1.064 0.046
RESID 9 (M): -2.304 -0.146 -0.761 0.347 1.656 -0.274
RESID 10 (Q): -2.105 0.218 0.469 -0.833 0.777 0.168
RESID 11 (G): -4.929 ----- -1.227 1.885 ----- -0.007
RESID 12 (E): 0.158 -0.214 -1.028 0.042 0.409 -0.144
RESID 13 (V): 0.513 -0.205 0.896 -0.127 -0.073 0.130
RESID 14 (I): -2.999 0.243 -0.586 -0.066 0.232 0.391
RESID 15 (E): -0.167 -0.288 -1.124 0.864 0.229 -0.309
RESID 16 (N): 7.692 -0.109 -0.063 0.767 -1.865 0.416
RESID 17 (L): 2.274 -0.114 -1.488 1.988 -4.829 0.293
RESID 18 (P): ----- -0.134 -0.404 0.426 -0.092 -----
RESID 19 (N): 1.129 -0.104 0.195 -0.213 0.138 -0.223
RESID 20 (A): 2.561 -0.218 -0.957 -0.243 -0.826 0.216
RESID 21 (T): -4.382 -0.622 -0.964 -0.386 0.057 -0.978
RESID 23 (R): 2.126 -0.427 0.106 1.792 -0.347 -0.135
RESID 24 (V): 3.071 ----- -1.478 -0.469 0.688 0.598
RESID 26 (L): ----- 0.014 -3.500 0.690 -5.782 -----
RESID 27 (E): 1.540 -0.138 -1.787 0.260 -0.074 -0.133
RESID 28 (N): -3.883 0.048 0.936 -1.292 -0.944 -0.994
RESID 29 (G): 3.562 ----- 0.393 0.303 ----- 0.327
RESID 30 (H): 1.172 -0.022 -1.151 0.194 -0.909 0.082
RESID 31 (V): 3.506 0.084 0.634 0.698 -0.036 0.069
RESID 32 (V): -3.324 0.062 -0.525 -2.343 2.283 -0.122
RESID 33 (L): -1.214 -0.646 -2.661 5.429 -8.835 -0.297
RESID 34 (G): 3.048 ----- -0.162 -2.230 ----- 1.304
RESID 35 (H): 0.288 -0.038 0.021 0.502 -0.310 -0.306
RESID 36 (I): -1.599 -0.284 0.365 2.087 -0.084 0.662
RESID 37 (S): -3.797 -0.170 1.789 0.807 -0.997 0.671
RESID 38 (G): 2.526 ----- 1.927 1.545 ----- 0.935
RESID 39 (K): 1.322 -0.300 -0.417 0.123 -0.496 -0.311
RESID 40 (M): 1.909 0.295 0.088 -2.122 0.479 -0.486
RESID 41 (R): 1.759 -0.240 -0.815 -0.322 0.210 0.082
RESID 42 (M): -0.962 0.112 -1.574 -1.147 -0.770 -0.208
RESID 43 (H): 1.215 0.126 -0.028 -0.630 0.165 0.123
RESID 44 (Y): 4.760 0.058 -1.172 -0.036 2.849 0.735
RESID 45 (I): 6.077 -0.454 -1.769 0.154 0.184 -0.382
RESID 46 (R): 3.483 -0.474 -0.198 0.451 0.743 -0.536
RESID 47 (I): 2.990 0.068 -1.550 -1.700 -0.186 -0.625
RESID 48 (L): 3.607 0.083 0.152 7.952 -6.753 0.576
RESID 49 (P): ----- -0.527 -0.081 0.763 -0.827 -----
RESID 50 (G): 2.691 ----- 1.363 -0.400 ----- 0.440
RESID 51 (D): 1.276 -0.271 0.716 2.071 -2.636 0.434
RESID 52 (K): -4.355 0.510 0.750 -1.883 -0.549 -0.148
RESID 53 (V): -7.898 0.267 0.386 -1.665 -0.597 -0.486
RESID 54 (T): 0.217 -0.442 -0.372 0.215 -0.780 0.366
RESID 55 (V): 4.141 0.151 0.294 -1.351 -1.498 -0.092
RESID 56 (E): -0.721 0.200 1.618 -0.590 -1.084 0.576
RESID 57 (L): -1.564 0.072 0.641 0.760 -2.339 0.993
RESID 58 (T): 0.314 -0.170 -0.251 -0.372 -0.277 0.237
RESID 59 (P): ----- -0.380 -0.931 -0.084 -0.019 -----
RESID 60 (Y): -5.869 0.049 -0.614 -2.615 -1.177 -1.100
RESID 61 (D): 2.374 -0.309 -0.127 -0.150 -3.040 -0.287
RESID 62 (L): 5.064 -0.515 -1.153 -1.963 -1.283 0.250
RESID 63 (S): -3.128 -0.123 1.307 1.969 0.902 0.366
RESID 64 (R): 4.870 0.345 0.973 -0.715 0.814 0.165
RESID 65 (A): -2.209 -0.092 -0.090 0.548 -0.498 -0.188
RESID 66 (R): 0.717 0.431 0.374 -1.187 2.402 -0.092
RESID 67 (I): 0.935 0.539 -0.749 0.173 -2.264 0.778
RESID 68 (V): 2.748 0.627 0.612 -5.141 -0.343 0.769
RESID 69 (F): 10.004 0.394 -0.568 -4.460 -5.375 1.133
RESID 70 (R): 1.481 -0.097 0.482 0.302 -0.106 -0.512
RESID 71 (A): -0.374 ----- 0.556 0.675 -0.656 0.287
DATA CS_STAT_INFO N RMS: 3.332 ppm Count: 64 Average Difference: -0.500 +/- 3.320 ppm
DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 71 Average Difference: 0.060 +/- 0.375 ppm
DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 68 Average Difference: 0.169 +/- 1.031 ppm
DATA CS_STAT_INFO CA RMS: 1.800 ppm Count: 68 Average Difference: 0.009 +/- 1.813 ppm
DATA CS_STAT_INFO CB RMS: 2.133 ppm Count: 63 Average Difference: 0.668 +/- 2.042 ppm
DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 64 Average Difference: -0.081 +/- 0.502 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 125.535 125.535 125.686 -0.151
RESID 2 (A): HA 4.243 4.243 4.764 -0.521
RESID 2 (A): C 177.715 177.715 176.365 1.350
RESID 2 (A): CA 52.443 52.443 51.833 0.611
RESID 2 (A): CB 19.244 19.244 20.012 -0.768
RESID 2 (A): H 8.245 8.245 8.227 0.018
RESID 3 (K): N 120.509 120.509 122.018 -1.509
RESID 3 (K): HA 4.208 4.208 4.641 -0.433
RESID 3 (K): C 176.294 176.294 174.579 1.715
RESID 3 (K): CA 56.446 56.446 55.922 0.524
RESID 3 (K): CB 32.804 32.804 34.983 -2.179
RESID 3 (K): H 8.233 8.233 8.604 -0.371
RESID 4 (D): N 120.299 120.299 121.567 -1.268
RESID 4 (D): HA 4.563 4.563 4.753 -0.190
RESID 4 (D): C 175.657 175.657 174.501 1.156
RESID 4 (D): CA 54.278 54.278 53.792 0.486
RESID 4 (D): CB 41.054 41.054 42.810 -1.756
RESID 4 (D): H 8.185 8.185 8.580 -0.395
RESID 5 (D): N 120.293 120.293 120.993 -0.700
RESID 5 (D): HA 4.525 4.525 4.886 -0.361
RESID 5 (D): C 175.396 175.396 175.339 0.057
RESID 5 (D): CA 54.433 54.433 53.973 0.460
RESID 5 (D): CB 41.072 41.072 40.587 0.485
RESID 5 (D): H 8.082 8.082 8.633 -0.551
RESID 6 (V): N 116.889 116.889 115.847 1.042
RESID 6 (V): HA 4.384 4.384 4.544 -0.160
RESID 6 (V): C 175.536 175.536 174.592 0.944
RESID 6 (V): CA 61.196 61.196 60.481 0.715
RESID 6 (V): CB 34.079 34.079 34.264 -0.185
RESID 6 (V): H 7.692 7.692 7.747 -0.055
RESID 7 (I): N 123.931 123.931 120.100 3.831
RESID 7 (I): HA 4.319 4.319 4.654 -0.335
RESID 7 (I): C 174.693 174.693 174.563 0.130
RESID 7 (I): CA 59.971 59.971 60.587 -0.616
RESID 7 (I): CB 40.750 40.750 40.628 0.122
RESID 7 (I): H 8.638 8.638 8.373 0.265
RESID 8 (Q): N 123.223 123.223 125.433 -2.210
RESID 8 (Q): HA 5.460 5.460 4.752 0.708
RESID 8 (Q): C 175.824 175.824 175.245 0.579
RESID 8 (Q): CA 54.115 54.115 55.024 -0.909
RESID 8 (Q): CB 30.721 30.721 29.665 1.056
RESID 8 (Q): H 8.381 8.381 8.346 0.035
RESID 9 (M): N 121.931 121.931 122.818 -0.887
RESID 9 (M): HA 4.657 4.657 4.786 -0.129
RESID 9 (M): C 173.567 173.567 175.220 -1.653
RESID 9 (M): CA 54.778 54.778 54.181 0.597
RESID 9 (M): CB 38.194 38.194 36.248 1.946
RESID 9 (M): H 8.858 8.858 9.186 -0.328
RESID 10 (Q): N 119.772 119.772 119.742 0.030
RESID 10 (Q): HA 5.049 5.049 4.896 0.153
RESID 10 (Q): C 175.878 175.878 175.924 -0.046
RESID 10 (Q): CA 54.620 54.620 55.113 -0.493
RESID 10 (Q): CB 30.978 30.978 29.454 1.524
RESID 10 (Q): H 8.768 8.768 8.588 0.180
RESID 11 (G): N 106.316 106.316 111.358 -5.042
RESID 11 (G): C 170.761 170.761 171.789 -1.028
RESID 11 (G): CA 45.623 45.623 44.026 1.597
RESID 11 (G): H 8.708 8.708 8.904 -0.196
RESID 12 (E): N 120.360 120.360 120.334 0.026
RESID 12 (E): HA 5.135 5.135 5.347 -0.212
RESID 12 (E): C 175.783 175.783 176.051 -0.268
RESID 12 (E): CA 53.581 53.581 53.766 -0.185
RESID 12 (E): CB 33.758 33.758 33.677 0.081
RESID 12 (E): H 8.438 8.438 8.790 -0.352
RESID 13 (V): N 126.730 126.730 125.402 1.328
RESID 13 (V): HA 3.824 3.824 4.082 -0.258
RESID 13 (V): C 176.691 176.691 176.098 0.593
RESID 13 (V): CA 64.689 64.689 64.752 -0.063
RESID 13 (V): CB 31.525 31.525 31.718 -0.193
RESID 13 (V): H 8.957 8.957 8.663 0.294
RESID 14 (I): N 124.542 124.542 127.321 -2.779
RESID 14 (I): HA 4.576 4.576 4.433 0.143
RESID 14 (I): C 175.731 175.731 175.306 0.425
RESID 14 (I): CA 61.196 61.196 61.210 -0.014
RESID 14 (I): CB 39.570 39.570 39.937 -0.367
RESID 14 (I): H 9.314 9.314 8.941 0.373
RESID 15 (E): N 119.317 119.317 120.177 -0.860
RESID 15 (E): HA 4.371 4.371 4.706 -0.335
RESID 15 (E): C 173.127 173.127 174.245 -1.118
RESID 15 (E): CA 56.615 56.615 54.796 1.819
RESID 15 (E): CB 34.290 34.290 34.125 0.165
RESID 15 (E): H 7.442 7.442 7.782 -0.340
RESID 16 (N): N 127.204 127.204 120.406 6.798
RESID 16 (N): HA 4.689 4.689 4.939 -0.250
RESID 16 (N): C 174.024 174.024 174.029 -0.005
RESID 16 (N): CA 53.040 53.040 52.399 0.641
RESID 16 (N): CB 37.673 37.673 41.114 -3.441
RESID 16 (N): H 9.025 9.025 8.712 0.313
RESID 17 (L): N 125.683 125.683 119.962 5.721
RESID 17 (L): HA 4.647 4.647 4.725 -0.078
RESID 17 (L): C 174.040 174.040 173.963 0.077
RESID 17 (L): CA 53.306 53.306 51.763 1.543
RESID 17 (L): CB 37.687 37.687 45.776 -8.089
RESID 17 (L): H 8.034 8.034 7.488 0.546
RESID 18 (P): HA 4.288 4.288 4.408 -0.120
RESID 18 (P): C 176.016 176.016 175.755 0.261
RESID 18 (P): CA 63.367 63.367 62.761 0.606
RESID 18 (P): CB 32.091 32.091 32.072 0.019
RESID 19 (N): N 116.522 116.522 113.207 3.315
RESID 19 (N): HA 4.245 4.245 4.448 -0.203
RESID 19 (N): C 174.993 174.993 174.184 0.809
RESID 19 (N): CA 53.571 53.571 53.021 0.550
RESID 19 (N): CB 36.724 36.724 37.443 -0.719
RESID 19 (N): H 8.567 8.567 8.400 0.167
RESID 20 (A): N 118.637 118.637 116.487 2.150
RESID 20 (A): HA 3.721 3.721 3.981 -0.260
RESID 20 (A): C 175.092 175.092 176.227 -1.135
RESID 20 (A): CA 52.977 52.977 53.533 -0.556
RESID 20 (A): CB 17.104 17.104 18.251 -1.147
RESID 20 (A): H 8.525 8.525 8.113 0.412
RESID 21 (T): N 108.302 108.302 113.449 -5.147
RESID 21 (T): HA 4.885 4.885 5.377 -0.492
RESID 21 (T): C 172.847 172.847 172.934 -0.087
RESID 21 (T): CA 60.830 60.830 61.898 -1.068
RESID 21 (T): CB 71.112 71.112 72.086 -0.974
RESID 21 (T): H 6.252 6.252 7.308 -1.056
RESID 23 (R): N 123.805 123.805 120.915 2.890
RESID 23 (R): HA 4.930 4.930 5.614 -0.684
RESID 23 (R): C 174.832 174.832 174.695 0.137
RESID 23 (R): CA 56.418 56.418 54.716 1.702
RESID 23 (R): CB 31.445 31.445 34.107 -2.662
RESID 23 (R): H 8.987 8.987 8.767 0.220
RESID 24 (V): N 127.572 127.572 117.644 9.928
RESID 24 (V): C 173.297 173.297 173.463 -0.166
RESID 24 (V): CA 60.839 60.839 59.876 0.963
RESID 24 (V): CB 34.641 34.641 35.661 -1.020
RESID 24 (V): H 9.349 9.349 8.895 0.454
RESID 26 (L): HA 4.204 4.204 4.332 -0.128
RESID 26 (L): C 174.549 174.549 178.152 -3.603
RESID 26 (L): CA 56.400 56.400 55.356 1.044
RESID 26 (L): CB 36.020 36.020 42.415 -6.395
RESID 27 (E): N 119.804 119.804 118.652 1.152
RESID 27 (E): HA 4.078 4.078 4.133 -0.055
RESID 27 (E): C 176.188 176.188 177.359 -1.171
RESID 27 (E): CA 58.524 58.524 58.290 0.234
RESID 27 (E): CB 29.608 29.608 29.374 0.234
RESID 27 (E): H 8.393 8.393 8.685 -0.292
RESID 28 (N): N 113.245 113.245 118.047 -4.802
RESID 28 (N): HA 4.561 4.561 4.509 0.052
RESID 28 (N): C 176.329 176.329 175.490 0.839
RESID 28 (N): CA 52.301 52.301 53.575 -1.274
RESID 28 (N): CB 37.467 37.467 37.864 -0.397
RESID 28 (N): H 7.100 7.100 8.145 -1.045
RESID 29 (G): N 108.088 108.088 105.466 2.622
RESID 29 (G): C 174.238 174.238 173.391 0.847
RESID 29 (G): CA 45.066 45.066 44.949 0.117
RESID 29 (G): H 8.228 8.228 8.008 0.220
RESID 30 (H): N 119.594 119.594 117.770 1.824
RESID 30 (H): HA 4.542 4.542 4.839 -0.297
RESID 30 (H): C 173.598 173.598 174.109 -0.511
RESID 30 (H): CA 55.603 55.603 54.181 1.422
RESID 30 (H): CB 29.666 29.666 31.715 -2.050
RESID 30 (H): H 7.840 7.840 7.652 0.188
RESID 31 (V): N 123.476 123.476 120.924 2.552
RESID 31 (V): HA 4.988 4.988 4.680 0.308
RESID 31 (V): C 176.217 176.217 175.262 0.955
RESID 31 (V): CA 61.348 61.348 60.081 1.267
RESID 31 (V): CB 32.608 32.608 32.000 0.608
RESID 31 (V): H 8.384 8.384 8.621 -0.237
RESID 32 (V): N 119.944 119.944 121.023 -1.079
RESID 32 (V): HA 4.691 4.691 4.559 0.132
RESID 32 (V): C 173.802 173.802 174.897 -1.095
RESID 32 (V): CA 58.327 58.327 60.221 -1.894
RESID 32 (V): CB 35.466 35.466 33.280 2.186
RESID 32 (V): H 8.933 8.933 8.887 0.046
RESID 33 (L): N 122.390 122.390 121.809 0.581
RESID 33 (L): HA 5.065 5.065 5.486 -0.421
RESID 33 (L): C 173.779 173.779 176.555 -2.776
RESID 33 (L): CA 58.417 58.417 53.205 5.212
RESID 33 (L): CB 35.455 35.455 44.654 -9.200
RESID 33 (L): H 8.075 8.075 8.257 -0.182
RESID 34 (G): N 111.534 111.534 108.421 3.113
RESID 34 (G): C 171.754 171.754 171.597 0.157
RESID 34 (G): CA 43.752 43.752 46.023 -2.271
RESID 34 (G): H 9.710 9.710 8.270 1.440
RESID 35 (H): N 117.412 117.412 116.162 1.250
RESID 35 (H): HA 5.396 5.396 5.163 0.233
RESID 35 (H): C 173.973 173.973 174.305 -0.332
RESID 35 (H): CA 54.408 54.408 53.724 0.684
RESID 35 (H): CB 32.435 32.435 32.523 -0.088
RESID 35 (H): H 8.002 8.002 8.102 -0.100
RESID 36 (I): N 122.073 122.073 123.586 -1.513
RESID 36 (I): HA 4.340 4.340 4.486 -0.146
RESID 36 (I): C 175.549 175.549 175.085 0.464
RESID 36 (I): CA 61.351 61.351 60.692 0.659
RESID 36 (I): CB 39.145 39.145 39.250 -0.105
RESID 36 (I): H 9.102 9.102 8.870 0.232
RESID 37 (S): N 121.153 121.153 120.358 0.795
RESID 37 (S): HA 4.519 4.519 4.801 -0.281
RESID 37 (S): C 174.975 174.975 172.821 2.154
RESID 37 (S): CA 57.656 57.656 57.272 0.384
RESID 37 (S): CB 64.856 64.856 64.813 0.043
RESID 37 (S): H 8.474 8.474 8.211 0.263
RESID 38 (G): N 112.083 112.083 110.714 1.369
RESID 38 (G): C 175.790 175.790 172.516 3.274
RESID 38 (G): CA 46.419 46.419 45.047 1.372
RESID 38 (G): H 8.921 8.921 8.043 0.878
RESID 39 (K): N 121.180 121.180 117.643 3.537
RESID 39 (K): HA 4.106 4.106 4.241 -0.135
RESID 39 (K): C 178.014 178.014 178.600 -0.586
RESID 39 (K): CA 58.109 58.109 58.236 -0.127
RESID 39 (K): CB 32.355 32.355 32.766 -0.411
RESID 39 (K): H 8.361 8.361 8.527 -0.166
RESID 40 (M): N 118.268 118.268 118.390 -0.122
RESID 40 (M): HA 4.320 4.320 4.201 0.119
RESID 40 (M): C 177.027 177.027 177.554 -0.527
RESID 40 (M): CA 56.473 56.473 58.057 -1.584
RESID 40 (M): CB 32.505 32.505 32.068 0.437
RESID 40 (M): H 7.888 7.888 8.562 -0.674
RESID 41 (R): N 119.656 119.656 116.371 3.285
RESID 41 (R): HA 4.015 4.015 4.260 -0.245
RESID 41 (R): C 177.123 177.123 177.543 -0.420
RESID 41 (R): CA 57.762 57.762 58.263 -0.501
RESID 41 (R): CB 30.058 30.058 29.849 0.209
RESID 41 (R): H 7.872 7.872 8.020 -0.148
RESID 42 (M): N 117.106 117.106 117.747 -0.641
RESID 42 (M): HA 4.218 4.218 3.982 0.236
RESID 42 (M): C 176.078 176.078 176.975 -0.897
RESID 42 (M): CA 56.295 56.295 57.865 -1.570
RESID 42 (M): CB 32.024 32.024 32.851 -0.827
RESID 42 (M): H 7.839 7.839 7.790 0.049
RESID 43 (H): N 117.200 117.200 114.997 2.203
RESID 43 (H): HA 4.485 4.485 4.252 0.233
RESID 43 (H): C 174.357 174.357 175.001 -0.644
RESID 43 (H): CA 55.848 55.848 56.557 -0.709
RESID 43 (H): CB 30.005 30.005 30.129 -0.124
RESID 43 (H): H 7.720 7.720 7.419 0.301
RESID 44 (Y): N 119.368 119.368 114.226 5.142
RESID 44 (Y): HA 4.342 4.342 4.269 0.073
RESID 44 (Y): C 175.078 175.078 175.665 -0.587
RESID 44 (Y): CA 58.235 58.235 58.147 0.088
RESID 44 (Y): CB 37.896 37.896 35.118 2.778
RESID 44 (Y): H 7.817 7.817 7.348 0.469
RESID 45 (I): N 122.575 122.575 116.418 6.157
RESID 45 (I): HA 3.879 3.879 4.450 -0.571
RESID 45 (I): C 174.785 174.785 176.322 -1.537
RESID 45 (I): CA 60.823 60.823 60.290 0.533
RESID 45 (I): CB 38.901 38.901 39.187 -0.286
RESID 45 (I): H 7.476 7.476 7.816 -0.340
RESID 46 (R): N 125.127 125.127 122.712 2.415
RESID 46 (R): HA 4.230 4.230 4.367 -0.137
RESID 46 (R): C 174.757 174.757 175.323 -0.566
RESID 46 (R): CA 55.795 55.795 56.184 -0.389
RESID 46 (R): CB 30.700 30.700 29.625 1.075
RESID 46 (R): H 8.112 8.112 8.392 -0.280
RESID 47 (I): N 125.531 125.531 124.857 0.674
RESID 47 (I): HA 4.104 4.104 4.327 -0.223
RESID 47 (I): C 174.500 174.500 174.836 -0.336
RESID 47 (I): CA 60.580 60.580 60.603 -0.023
RESID 47 (I): CB 38.399 38.399 39.960 -1.561
RESID 47 (I): H 7.781 7.781 8.540 -0.759
RESID 48 (L): N 129.762 129.762 123.458 6.304
RESID 48 (L): HA 4.910 4.910 4.863 0.047
RESID 48 (L): C 174.536 174.536 173.906 0.630
RESID 48 (L): CA 60.649 60.649 51.974 8.675
RESID 48 (L): CB 38.412 38.412 42.588 -4.176
RESID 48 (L): H 8.754 8.754 8.084 0.670
RESID 49 (P): HA 3.847 3.847 4.423 -0.576
RESID 49 (P): C 177.177 177.177 177.061 0.116
RESID 49 (P): CA 63.776 63.776 63.506 0.270
RESID 49 (P): CB 31.107 31.107 31.692 -0.585
RESID 50 (G): N 115.039 115.039 113.024 2.015
RESID 50 (G): C 174.684 174.684 173.411 1.273
RESID 50 (G): CA 44.342 44.342 44.676 -0.334
RESID 50 (G): H 9.247 9.247 8.435 0.812
RESID 51 (D): N 122.122 122.122 121.251 0.871
RESID 51 (D): HA 4.492 4.492 4.752 -0.260
RESID 51 (D): C 175.571 175.571 175.226 0.345
RESID 51 (D): CA 55.304 55.304 53.256 2.048
RESID 51 (D): CB 40.824 40.824 42.838 -2.014
RESID 51 (D): H 8.157 8.157 7.741 0.416
RESID 52 (K): N 121.252 121.252 123.321 -2.069
RESID 52 (K): HA 4.982 4.982 4.783 0.199
RESID 52 (K): C 176.797 176.797 176.425 0.372
RESID 52 (K): CA 54.745 54.745 56.878 -2.133
RESID 52 (K): CB 32.236 32.236 32.717 -0.481
RESID 52 (K): H 8.501 8.501 8.662 -0.162
RESID 53 (V): N 114.328 114.328 120.659 -6.331
RESID 53 (V): HA 4.849 4.849 4.610 0.239
RESID 53 (V): C 174.261 174.261 174.100 0.161
RESID 53 (V): CA 58.169 58.169 59.779 -1.610
RESID 53 (V): CB 35.670 35.670 36.014 -0.344
RESID 53 (V): H 8.552 8.552 9.182 -0.630
RESID 54 (T): N 117.790 117.790 117.201 0.589
RESID 54 (T): HA 4.642 4.642 5.257 -0.615
RESID 54 (T): C 173.653 173.653 174.186 -0.533
RESID 54 (T): CA 62.276 62.276 61.595 0.681
RESID 54 (T): CB 69.042 69.042 69.565 -0.523
RESID 54 (T): H 8.421 8.421 8.138 0.283
RESID 55 (V): N 120.671 120.671 116.092 4.579
RESID 55 (V): HA 5.235 5.235 5.008 0.227
RESID 55 (V): C 174.027 174.027 173.793 0.234
RESID 55 (V): CA 57.892 57.892 59.569 -1.677
RESID 55 (V): CB 34.322 34.322 35.255 -0.933
RESID 55 (V): H 9.096 9.096 8.843 0.253
RESID 56 (E): N 121.070 121.070 125.808 -4.738
RESID 56 (E): HA 5.185 5.185 4.978 0.207
RESID 56 (E): C 175.974 175.974 174.905 1.069
RESID 56 (E): CA 54.352 54.352 54.782 -0.430
RESID 56 (E): CB 32.861 32.861 32.544 0.317
RESID 56 (E): H 9.094 9.094 8.487 0.607
RESID 57 (L): N 124.646 124.646 126.582 -1.936
RESID 57 (L): HA 4.819 4.819 4.696 0.123
RESID 57 (L): C 175.906 175.906 176.155 -0.249
RESID 57 (L): CA 54.485 54.485 53.862 0.623
RESID 57 (L): CB 43.356 43.356 44.871 -1.515
RESID 57 (L): H 9.030 9.030 7.888 1.142
RESID 58 (T): N 115.858 115.858 115.045 0.813
RESID 58 (T): HA 4.841 4.841 4.998 -0.157
RESID 58 (T): C 174.000 174.000 174.782 -0.782
RESID 58 (T): CA 58.292 58.292 59.236 -0.944
RESID 58 (T): CB 68.768 68.768 69.176 -0.408
RESID 58 (T): H 8.743 8.743 8.505 0.237
RESID 59 (P): HA 3.986 3.986 4.312 -0.326
RESID 59 (P): C 176.595 176.595 177.613 -1.018
RESID 59 (P): CA 64.151 64.151 64.459 -0.308
RESID 59 (P): CB 31.710 31.710 31.733 -0.023
RESID 60 (Y): N 113.107 113.107 118.718 -5.611
RESID 60 (Y): HA 4.379 4.379 4.293 0.086
RESID 60 (Y): C 175.399 175.399 176.126 -0.727
RESID 60 (Y): CA 57.467 57.467 60.201 -2.734
RESID 60 (Y): CB 37.610 37.610 38.566 -0.956
RESID 60 (Y): H 7.112 7.112 8.401 -1.289
RESID 61 (D): N 118.812 118.812 114.555 4.257
RESID 61 (D): HA 4.647 4.647 4.876 -0.229
RESID 61 (D): C 175.315 175.315 174.492 0.823
RESID 61 (D): CA 53.770 53.770 53.622 0.148
RESID 61 (D): CB 40.718 40.718 43.707 -2.989
RESID 61 (D): H 7.389 7.389 7.621 -0.232
RESID 62 (L): N 123.980 123.980 122.169 1.811
RESID 62 (L): HA 4.292 4.292 4.535 -0.243
RESID 62 (L): C 175.285 175.285 176.450 -1.165
RESID 62 (L): CA 53.827 53.827 55.444 -1.617
RESID 62 (L): CB 40.743 40.743 43.080 -2.337
RESID 62 (L): H 8.546 8.546 8.347 0.199
RESID 63 (S): N 113.177 113.177 114.761 -1.584
RESID 63 (S): HA 4.506 4.506 4.538 -0.032
RESID 63 (S): C 174.295 174.295 173.408 0.887
RESID 63 (S): CA 59.561 59.561 57.974 1.587
RESID 63 (S): CB 64.377 64.377 62.710 1.667
RESID 63 (S): H 8.307 8.307 8.070 0.237
RESID 64 (R): N 121.271 121.271 116.129 5.142
RESID 64 (R): HA 4.996 4.996 4.777 0.219
RESID 64 (R): C 174.350 174.350 173.514 0.836
RESID 64 (R): CA 54.956 54.956 55.545 -0.589
RESID 64 (R): CB 32.772 32.772 31.403 1.369
RESID 64 (R): H 7.477 7.477 7.395 0.082
RESID 65 (A): N 121.899 121.899 125.716 -3.817
RESID 65 (A): HA 4.821 4.821 4.969 -0.148
RESID 65 (A): C 175.764 175.764 175.625 0.139
RESID 65 (A): CA 51.114 51.114 50.472 0.642
RESID 65 (A): CB 22.447 22.447 23.125 -0.678
RESID 65 (A): H 8.371 8.371 8.460 -0.089
RESID 66 (R): N 120.933 120.933 120.132 0.801
RESID 66 (R): HA 4.682 4.682 4.244 0.438
RESID 66 (R): C 175.669 175.669 175.117 0.552
RESID 66 (R): CA 54.202 54.202 55.262 -1.060
RESID 66 (R): CB 32.697 32.697 30.361 2.336
RESID 66 (R): H 8.531 8.531 8.367 0.164
RESID 67 (I): N 125.277 125.277 124.377 0.900
RESID 67 (I): HA 4.532 4.532 3.989 0.543
RESID 67 (I): C 174.856 174.856 175.224 -0.368
RESID 67 (I): CA 60.726 60.726 61.996 -1.270
RESID 67 (I): CB 34.516 34.516 38.170 -3.654
RESID 67 (I): H 8.720 8.720 7.827 0.893
RESID 68 (V): N 128.292 128.292 123.406 4.886
RESID 68 (V): HA 4.672 4.672 4.206 0.466
RESID 68 (V): C 176.302 176.302 175.552 0.750
RESID 68 (V): CA 55.027 55.027 59.700 -4.673
RESID 68 (V): CB 33.695 33.695 34.423 -0.728
RESID 68 (V): H 9.141 9.141 8.280 0.861
RESID 69 (F): N 129.227 129.227 118.684 10.543
RESID 69 (F): HA 4.679 4.679 4.363 0.316
RESID 69 (F): C 176.295 176.295 175.468 0.827
RESID 69 (F): CA 55.054 55.054 57.392 -2.338
RESID 69 (F): CB 33.698 33.698 38.618 -4.920
RESID 69 (F): H 9.256 9.256 8.015 1.241
RESID 70 (R): N 121.729 121.729 118.584 3.145
RESID 70 (R): HA 4.027 4.027 4.219 -0.192
RESID 70 (R): C 176.193 176.193 176.071 0.122
RESID 70 (R): CA 56.660 56.660 56.411 0.249
RESID 70 (R): CB 30.010 30.010 29.826 0.184
RESID 70 (R): H 8.277 8.277 8.459 -0.182
RESID 71 (A): N 124.554 124.554 124.598 -0.044
RESID 71 (A): C 177.627 177.627 176.958 0.669
RESID 71 (A): CA 52.479 52.479 52.197 0.282
RESID 71 (A): CB 19.027 19.027 19.981 -0.954
RESID 71 (A): H 8.166 8.166 7.998 0.168
N HA C CA CB H
RESID 3 (K): -1.509 -0.433 1.715 0.524 -2.179 -0.371
RESID 4 (D): -1.268 -0.190 1.156 0.486 -1.756 -0.395
RESID 5 (D): -0.700 -0.361 0.057 0.460 0.485 -0.551
RESID 6 (V): 1.042 -0.160 0.944 0.715 -0.185 -0.055
RESID 7 (I): 3.831 -0.335 0.130 -0.616 0.122 0.265
RESID 8 (Q): -2.210 0.708 0.579 -0.909 1.056 0.035
RESID 9 (M): -0.887 -0.129 -1.653 0.597 1.946 -0.328
RESID 10 (Q): 0.030 0.153 -0.046 -0.493 1.524 0.180
RESID 11 (G): -5.042 ----- -1.028 1.597 ----- -0.196
RESID 12 (E): 0.026 -0.212 -0.268 -0.185 0.081 -0.352
RESID 13 (V): 1.328 -0.258 0.593 -0.063 -0.193 0.294
RESID 14 (I): -2.779 0.143 0.425 -0.014 -0.367 0.373
RESID 15 (E): -0.860 -0.335 -1.118 1.819 0.165 -0.340
RESID 16 (N): 6.798 -0.250 -0.005 0.641 -3.441 0.313
RESID 17 (L): 5.721 -0.078 0.077 1.543 -8.089 0.546
RESID 18 (P): ----- -0.120 0.261 0.606 0.019 -----
RESID 19 (N): 3.315 -0.203 0.809 0.550 -0.719 0.167
RESID 20 (A): 2.150 -0.260 -1.135 -0.556 -1.147 0.412
RESID 21 (T): -5.147 -0.492 -0.087 -1.068 -0.974 -1.056
RESID 23 (R): 2.890 -0.684 0.137 1.702 -2.662 0.220
RESID 24 (V): 9.928 ----- -0.166 0.963 -1.020 0.454
RESID 26 (L): ----- -0.128 -3.603 1.044 -6.395 -----
RESID 27 (E): 1.152 -0.055 -1.171 0.234 0.234 -0.292
RESID 28 (N): -4.802 0.052 0.839 -1.274 -0.397 -1.045
RESID 29 (G): 2.622 ----- 0.847 0.117 ----- 0.220
RESID 30 (H): 1.824 -0.297 -0.511 1.422 -2.050 0.188
RESID 31 (V): 2.552 0.308 0.955 1.267 0.608 -0.237
RESID 32 (V): -1.079 0.132 -1.095 -1.894 2.186 0.046
RESID 33 (L): 0.581 -0.421 -2.776 5.212 -9.200 -0.182
RESID 34 (G): 3.113 ----- 0.157 -2.271 ----- 1.440
RESID 35 (H): 1.250 0.233 -0.332 0.684 -0.088 -0.100
RESID 36 (I): -1.513 -0.146 0.464 0.659 -0.105 0.232
RESID 37 (S): 0.795 -0.281 2.154 0.384 0.043 0.263
RESID 38 (G): 1.369 ----- 3.274 1.372 ----- 0.878
RESID 39 (K): 3.537 -0.135 -0.586 -0.127 -0.411 -0.166
RESID 40 (M): -0.122 0.119 -0.527 -1.584 0.437 -0.674
RESID 41 (R): 3.285 -0.245 -0.420 -0.501 0.209 -0.148
RESID 42 (M): -0.641 0.236 -0.897 -1.570 -0.827 0.049
RESID 43 (H): 2.203 0.233 -0.644 -0.709 -0.124 0.301
RESID 44 (Y): 5.142 0.073 -0.587 0.088 2.778 0.469
RESID 45 (I): 6.157 -0.571 -1.537 0.533 -0.286 -0.340
RESID 46 (R): 2.415 -0.137 -0.566 -0.389 1.075 -0.280
RESID 47 (I): 0.674 -0.223 -0.336 -0.023 -1.561 -0.759
RESID 48 (L): 6.304 0.047 0.630 8.675 -4.176 0.670
RESID 49 (P): ----- -0.576 0.116 0.270 -0.585 -----
RESID 50 (G): 2.015 ----- 1.273 -0.334 ----- 0.812
RESID 51 (D): 0.871 -0.260 0.345 2.048 -2.014 0.416
RESID 52 (K): -2.069 0.199 0.372 -2.133 -0.481 -0.162
RESID 53 (V): -6.331 0.239 0.161 -1.610 -0.344 -0.630
RESID 54 (T): 0.589 -0.615 -0.533 0.681 -0.523 0.283
RESID 55 (V): 4.579 0.227 0.234 -1.677 -0.933 0.253
RESID 56 (E): -4.738 0.207 1.069 -0.430 0.317 0.607
RESID 57 (L): -1.936 0.123 -0.249 0.623 -1.515 1.142
RESID 58 (T): 0.813 -0.157 -0.782 -0.944 -0.408 0.237
RESID 59 (P): ----- -0.326 -1.018 -0.308 -0.023 -----
RESID 60 (Y): -5.611 0.086 -0.727 -2.734 -0.956 -1.289
RESID 61 (D): 4.257 -0.229 0.823 0.148 -2.989 -0.232
RESID 62 (L): 1.811 -0.243 -1.165 -1.617 -2.337 0.199
RESID 63 (S): -1.584 -0.032 0.887 1.587 1.667 0.237
RESID 64 (R): 5.142 0.219 0.836 -0.589 1.369 0.082
RESID 65 (A): -3.817 -0.148 0.139 0.642 -0.678 -0.089
RESID 66 (R): 0.801 0.438 0.552 -1.060 2.336 0.164
RESID 67 (I): 0.900 0.543 -0.368 -1.270 -3.654 0.893
RESID 68 (V): 4.886 0.466 0.750 -4.673 -0.728 0.861
RESID 69 (F): 10.543 0.316 0.827 -2.338 -4.920 1.241
RESID 70 (R): 3.145 -0.192 0.122 0.249 0.184 -0.182
RESID 71 (A): -0.044 ----- 0.669 0.282 -0.954 0.168
DATA CS_STAT_INFO N RMS: 3.595 ppm Count: 64 Average Difference: -1.055 +/- 3.464 ppm
DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 71 Average Difference: 0.077 +/- 0.379 ppm
DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 68 Average Difference: -0.012 +/- 1.047 ppm
DATA CS_STAT_INFO CA RMS: 1.735 ppm Count: 68 Average Difference: -0.075 +/- 1.746 ppm
DATA CS_STAT_INFO CB RMS: 2.332 ppm Count: 63 Average Difference: 0.862 +/- 2.185 ppm
DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 64 Average Difference: -0.081 +/- 0.525 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 125.535 125.535 125.447 0.088
RESID 2 (A): HA 4.243 4.243 4.785 -0.542
RESID 2 (A): C 177.715 177.715 176.709 1.006
RESID 2 (A): CA 52.443 52.443 51.784 0.659
RESID 2 (A): CB 19.244 19.244 20.282 -1.038
RESID 2 (A): H 8.245 8.245 8.125 0.120
RESID 3 (K): N 120.509 120.509 120.490 0.019
RESID 3 (K): HA 4.208 4.208 4.540 -0.332
RESID 3 (K): C 176.294 176.294 174.898 1.396
RESID 3 (K): CA 56.446 56.446 55.384 1.062
RESID 3 (K): CB 32.804 32.804 34.089 -1.285
RESID 3 (K): H 8.233 8.233 8.418 -0.185
RESID 4 (D): N 120.299 120.299 122.036 -1.737
RESID 4 (D): HA 4.563 4.563 4.817 -0.254
RESID 4 (D): C 175.657 175.657 175.151 0.506
RESID 4 (D): CA 54.278 54.278 54.139 0.139
RESID 4 (D): CB 41.054 41.054 41.453 -0.399
RESID 4 (D): H 8.185 8.185 8.492 -0.307
RESID 5 (D): N 120.293 120.293 124.160 -3.867
RESID 5 (D): HA 4.525 4.525 4.928 -0.403
RESID 5 (D): C 175.396 175.396 174.729 0.667
RESID 5 (D): CA 54.433 54.433 54.057 0.376
RESID 5 (D): CB 41.072 41.072 41.346 -0.275
RESID 5 (D): H 8.082 8.082 8.785 -0.703
RESID 6 (V): N 116.889 116.889 116.633 0.256
RESID 6 (V): HA 4.384 4.384 4.491 -0.107
RESID 6 (V): C 175.536 175.536 174.471 1.065
RESID 6 (V): CA 61.196 61.196 60.464 0.732
RESID 6 (V): CB 34.079 34.079 34.806 -0.727
RESID 6 (V): H 7.692 7.692 7.796 -0.104
RESID 7 (I): N 123.931 123.931 120.184 3.747
RESID 7 (I): HA 4.319 4.319 4.614 -0.295
RESID 7 (I): C 174.693 174.693 174.258 0.435
RESID 7 (I): CA 59.971 59.971 61.049 -1.078
RESID 7 (I): CB 40.750 40.750 41.643 -0.893
RESID 7 (I): H 8.638 8.638 9.053 -0.415
RESID 8 (Q): N 123.223 123.223 125.295 -2.072
RESID 8 (Q): HA 5.460 5.460 4.611 0.849
RESID 8 (Q): C 175.824 175.824 174.810 1.014
RESID 8 (Q): CA 54.115 54.115 55.159 -1.044
RESID 8 (Q): CB 30.721 30.721 29.444 1.278
RESID 8 (Q): H 8.381 8.381 8.302 0.079
RESID 9 (M): N 121.931 121.931 123.689 -1.758
RESID 9 (M): HA 4.657 4.657 4.782 -0.125
RESID 9 (M): C 173.567 173.567 174.758 -1.191
RESID 9 (M): CA 54.778 54.778 54.859 -0.081
RESID 9 (M): CB 38.194 38.194 37.030 1.164
RESID 9 (M): H 8.858 8.858 9.032 -0.174
RESID 10 (Q): N 119.772 119.772 120.612 -0.840
RESID 10 (Q): HA 5.049 5.049 4.571 0.478
RESID 10 (Q): C 175.878 175.878 175.619 0.259
RESID 10 (Q): CA 54.620 54.620 55.127 -0.507
RESID 10 (Q): CB 30.978 30.978 29.117 1.861
RESID 10 (Q): H 8.768 8.768 8.674 0.094
RESID 11 (G): N 106.316 106.316 111.404 -5.088
RESID 11 (G): C 170.761 170.761 171.816 -1.055
RESID 11 (G): CA 45.623 45.623 43.739 1.884
RESID 11 (G): H 8.708 8.708 8.827 -0.119
RESID 12 (E): N 120.360 120.360 119.209 1.151
RESID 12 (E): HA 5.135 5.135 5.312 -0.177
RESID 12 (E): C 175.783 175.783 175.975 -0.192
RESID 12 (E): CA 53.581 53.581 53.982 -0.401
RESID 12 (E): CB 33.758 33.758 33.987 -0.229
RESID 12 (E): H 8.438 8.438 8.518 -0.080
RESID 13 (V): N 126.730 126.730 124.840 1.890
RESID 13 (V): HA 3.824 3.824 4.120 -0.296
RESID 13 (V): C 176.691 176.691 175.956 0.735
RESID 13 (V): CA 64.689 64.689 64.930 -0.241
RESID 13 (V): CB 31.525 31.525 31.365 0.160
RESID 13 (V): H 8.957 8.957 8.788 0.169
RESID 14 (I): N 124.542 124.542 127.997 -3.455
RESID 14 (I): HA 4.576 4.576 4.361 0.215
RESID 14 (I): C 175.731 175.731 175.325 0.406
RESID 14 (I): CA 61.196 61.196 60.327 0.869
RESID 14 (I): CB 39.570 39.570 40.358 -0.789
RESID 14 (I): H 9.314 9.314 9.036 0.278
RESID 15 (E): N 119.317 119.317 118.904 0.413
RESID 15 (E): HA 4.371 4.371 4.552 -0.181
RESID 15 (E): C 173.127 173.127 174.118 -0.991
RESID 15 (E): CA 56.615 56.615 55.368 1.247
RESID 15 (E): CB 34.290 34.290 33.277 1.013
RESID 15 (E): H 7.442 7.442 7.644 -0.202
RESID 16 (N): N 127.204 127.204 120.827 6.377
RESID 16 (N): HA 4.689 4.689 5.073 -0.384
RESID 16 (N): C 174.024 174.024 174.307 -0.283
RESID 16 (N): CA 53.040 53.040 52.636 0.404
RESID 16 (N): CB 37.673 37.673 39.055 -1.382
RESID 16 (N): H 9.025 9.025 8.629 0.396
RESID 17 (L): N 125.683 125.683 126.427 -0.744
RESID 17 (L): HA 4.647 4.647 5.031 -0.384
RESID 17 (L): C 174.040 174.040 175.362 -1.322
RESID 17 (L): CA 53.306 53.306 51.633 1.673
RESID 17 (L): CB 37.687 37.687 43.916 -6.229
RESID 17 (L): H 8.034 8.034 8.181 -0.147
RESID 18 (P): HA 4.288 4.288 4.541 -0.253
RESID 18 (P): C 176.016 176.016 176.257 -0.241
RESID 18 (P): CA 63.367 63.367 63.000 0.367
RESID 18 (P): CB 32.091 32.091 32.490 -0.399
RESID 19 (N): N 116.522 116.522 113.342 3.180
RESID 19 (N): HA 4.245 4.245 4.433 -0.188
RESID 19 (N): C 174.993 174.993 174.417 0.576
RESID 19 (N): CA 53.571 53.571 53.652 -0.081
RESID 19 (N): CB 36.724 36.724 36.714 0.010
RESID 19 (N): H 8.567 8.567 8.657 -0.090
RESID 20 (A): N 118.637 118.637 118.717 -0.080
RESID 20 (A): HA 3.721 3.721 3.782 -0.061
RESID 20 (A): C 175.092 175.092 175.744 -0.652
RESID 20 (A): CA 52.977 52.977 53.393 -0.416
RESID 20 (A): CB 17.104 17.104 17.445 -0.341
RESID 20 (A): H 8.525 8.525 8.138 0.387
RESID 21 (T): N 108.302 108.302 108.345 -0.043
RESID 21 (T): HA 4.885 4.885 4.935 -0.050
RESID 21 (T): C 172.847 172.847 172.635 0.212
RESID 21 (T): CA 60.830 60.830 60.567 0.263
RESID 21 (T): CB 71.112 71.112 71.313 -0.201
RESID 21 (T): H 6.252 6.252 7.210 -0.958
RESID 23 (R): N 123.805 123.805 120.075 3.730
RESID 23 (R): HA 4.930 4.930 5.509 -0.579
RESID 23 (R): C 174.832 174.832 175.201 -0.369
RESID 23 (R): CA 56.418 56.418 54.767 1.651
RESID 23 (R): CB 31.445 31.445 33.158 -1.713
RESID 23 (R): H 8.987 8.987 8.657 0.330
RESID 24 (V): N 127.572 127.572 117.976 9.596
RESID 24 (V): C 173.297 173.297 174.114 -0.817
RESID 24 (V): CA 60.839 60.839 59.884 0.955
RESID 24 (V): CB 34.641 34.641 35.920 -1.279
RESID 24 (V): H 9.349 9.349 8.817 0.532
RESID 26 (L): HA 4.204 4.204 4.464 -0.260
RESID 26 (L): C 174.549 174.549 178.375 -3.826
RESID 26 (L): CA 56.400 56.400 54.852 1.548
RESID 26 (L): CB 36.020 36.020 42.387 -6.367
RESID 27 (E): N 119.804 119.804 118.809 0.995
RESID 27 (E): HA 4.078 4.078 4.229 -0.151
RESID 27 (E): C 176.188 176.188 178.121 -1.933
RESID 27 (E): CA 58.524 58.524 58.734 -0.210
RESID 27 (E): CB 29.608 29.608 29.503 0.105
RESID 27 (E): H 8.393 8.393 8.797 -0.404
RESID 28 (N): N 113.245 113.245 116.771 -3.526
RESID 28 (N): HA 4.561 4.561 4.613 -0.052
RESID 28 (N): C 176.329 176.329 176.065 0.264
RESID 28 (N): CA 52.301 52.301 54.112 -1.811
RESID 28 (N): CB 37.467 37.467 38.548 -1.081
RESID 28 (N): H 7.100 7.100 8.524 -1.424
RESID 29 (G): N 108.088 108.088 105.367 2.721
RESID 29 (G): C 174.238 174.238 173.638 0.600
RESID 29 (G): CA 45.066 45.066 45.203 -0.137
RESID 29 (G): H 8.228 8.228 8.194 0.035
RESID 30 (H): N 119.594 119.594 117.391 2.203
RESID 30 (H): HA 4.542 4.542 4.679 -0.137
RESID 30 (H): C 173.598 173.598 174.585 -0.987
RESID 30 (H): CA 55.603 55.603 54.651 0.952
RESID 30 (H): CB 29.666 29.666 30.502 -0.836
RESID 30 (H): H 7.840 7.840 7.875 -0.035
RESID 31 (V): N 123.476 123.476 119.286 4.190
RESID 31 (V): HA 4.988 4.988 4.737 0.251
RESID 31 (V): C 176.217 176.217 175.406 0.811
RESID 31 (V): CA 61.348 61.348 60.447 0.901
RESID 31 (V): CB 32.608 32.608 33.579 -0.971
RESID 31 (V): H 8.384 8.384 8.379 0.005
RESID 32 (V): N 119.944 119.944 121.120 -1.176
RESID 32 (V): HA 4.691 4.691 4.481 0.209
RESID 32 (V): C 173.802 173.802 174.411 -0.609
RESID 32 (V): CA 58.327 58.327 59.415 -1.088
RESID 32 (V): CB 35.466 35.466 34.113 1.353
RESID 32 (V): H 8.933 8.933 8.839 0.094
RESID 33 (L): N 122.390 122.390 127.450 -5.060
RESID 33 (L): HA 5.065 5.065 5.432 -0.367
RESID 33 (L): C 173.779 173.779 175.998 -2.219
RESID 33 (L): CA 58.417 58.417 53.604 4.813
RESID 33 (L): CB 35.455 35.455 44.754 -9.299
RESID 33 (L): H 8.075 8.075 8.593 -0.518
RESID 34 (G): N 111.534 111.534 112.509 -0.975
RESID 34 (G): C 171.754 171.754 171.701 0.053
RESID 34 (G): CA 43.752 43.752 45.424 -1.672
RESID 34 (G): H 9.710 9.710 8.560 1.150
RESID 35 (H): N 117.412 117.412 115.741 1.671
RESID 35 (H): HA 5.396 5.396 4.786 0.610
RESID 35 (H): C 173.973 173.973 173.978 -0.005
RESID 35 (H): CA 54.408 54.408 53.551 0.857
RESID 35 (H): CB 32.435 32.435 32.746 -0.311
RESID 35 (H): H 8.002 8.002 8.186 -0.184
RESID 36 (I): N 122.073 122.073 123.408 -1.335
RESID 36 (I): HA 4.340 4.340 4.260 0.080
RESID 36 (I): C 175.549 175.549 174.503 1.046
RESID 36 (I): CA 61.351 61.351 59.782 1.569
RESID 36 (I): CB 39.145 39.145 39.262 -0.117
RESID 36 (I): H 9.102 9.102 8.448 0.654
RESID 37 (S): N 121.153 121.153 123.496 -2.343
RESID 37 (S): HA 4.519 4.519 4.939 -0.420
RESID 37 (S): C 174.975 174.975 173.031 1.944
RESID 37 (S): CA 57.656 57.656 57.169 0.486
RESID 37 (S): CB 64.856 64.856 65.990 -1.134
RESID 37 (S): H 8.474 8.474 7.897 0.577
RESID 38 (G): N 112.083 112.083 107.734 4.349
RESID 38 (G): C 175.790 175.790 173.558 2.232
RESID 38 (G): CA 46.419 46.419 45.139 1.280
RESID 38 (G): H 8.921 8.921 8.150 0.771
RESID 39 (K): N 121.180 121.180 117.491 3.689
RESID 39 (K): HA 4.106 4.106 4.277 -0.171
RESID 39 (K): C 178.014 178.014 177.151 0.863
RESID 39 (K): CA 58.109 58.109 58.207 -0.098
RESID 39 (K): CB 32.355 32.355 32.605 -0.250
RESID 39 (K): H 8.361 8.361 8.738 -0.377
RESID 40 (M): N 118.268 118.268 119.919 -1.651
RESID 40 (M): HA 4.320 4.320 4.593 -0.273
RESID 40 (M): C 177.027 177.027 177.259 -0.232
RESID 40 (M): CA 56.473 56.473 56.490 -0.017
RESID 40 (M): CB 32.505 32.505 32.761 -0.256
RESID 40 (M): H 7.888 7.888 8.099 -0.211
RESID 41 (R): N 119.656 119.656 119.168 0.488
RESID 41 (R): HA 4.015 4.015 4.255 -0.240
RESID 41 (R): C 177.123 177.123 177.676 -0.553
RESID 41 (R): CA 57.762 57.762 58.458 -0.696
RESID 41 (R): CB 30.058 30.058 29.479 0.579
RESID 41 (R): H 7.872 7.872 8.407 -0.535
RESID 42 (M): N 117.106 117.106 118.555 -1.449
RESID 42 (M): HA 4.218 4.218 4.094 0.124
RESID 42 (M): C 176.078 176.078 175.808 0.270
RESID 42 (M): CA 56.295 56.295 55.623 0.672
RESID 42 (M): CB 32.024 32.024 32.192 -0.168
RESID 42 (M): H 7.839 7.839 7.667 0.172
RESID 43 (H): N 117.200 117.200 117.444 -0.244
RESID 43 (H): HA 4.485 4.485 4.384 0.101
RESID 43 (H): C 174.357 174.357 174.787 -0.430
RESID 43 (H): CA 55.848 55.848 56.422 -0.574
RESID 43 (H): CB 30.005 30.005 29.683 0.322
RESID 43 (H): H 7.720 7.720 7.318 0.402
RESID 44 (Y): N 119.368 119.368 116.275 3.093
RESID 44 (Y): HA 4.342 4.342 4.220 0.122
RESID 44 (Y): C 175.078 175.078 175.856 -0.778
RESID 44 (Y): CA 58.235 58.235 58.418 -0.183
RESID 44 (Y): CB 37.896 37.896 35.202 2.694
RESID 44 (Y): H 7.817 7.817 7.164 0.653
RESID 45 (I): N 122.575 122.575 116.731 5.844
RESID 45 (I): HA 3.879 3.879 4.190 -0.311
RESID 45 (I): C 174.785 174.785 176.512 -1.727
RESID 45 (I): CA 60.823 60.823 60.634 0.189
RESID 45 (I): CB 38.901 38.901 38.552 0.349
RESID 45 (I): H 7.476 7.476 7.986 -0.510
RESID 46 (R): N 125.127 125.127 121.318 3.809
RESID 46 (R): HA 4.230 4.230 4.524 -0.294
RESID 46 (R): C 174.757 174.757 175.243 -0.486
RESID 46 (R): CA 55.795 55.795 55.718 0.076
RESID 46 (R): CB 30.700 30.700 30.190 0.510
RESID 46 (R): H 8.112 8.112 8.337 -0.225
RESID 47 (I): N 125.531 125.531 125.077 0.454
RESID 47 (I): HA 4.104 4.104 4.317 -0.213
RESID 47 (I): C 174.500 174.500 174.961 -0.461
RESID 47 (I): CA 60.580 60.580 60.657 -0.077
RESID 47 (I): CB 38.399 38.399 39.054 -0.655
RESID 47 (I): H 7.781 7.781 8.512 -0.731
RESID 48 (L): N 129.762 129.762 125.530 4.232
RESID 48 (L): HA 4.910 4.910 4.923 -0.013
RESID 48 (L): C 174.536 174.536 174.064 0.472
RESID 48 (L): CA 60.649 60.649 51.037 9.612
RESID 48 (L): CB 38.412 38.412 42.414 -4.003
RESID 48 (L): H 8.754 8.754 8.147 0.607
RESID 49 (P): HA 3.847 3.847 4.482 -0.635
RESID 49 (P): C 177.177 177.177 177.053 0.124
RESID 49 (P): CA 63.776 63.776 63.336 0.440
RESID 49 (P): CB 31.107 31.107 31.574 -0.467
RESID 50 (G): N 115.039 115.039 113.764 1.275
RESID 50 (G): C 174.684 174.684 173.341 1.343
RESID 50 (G): CA 44.342 44.342 44.721 -0.379
RESID 50 (G): H 9.247 9.247 8.451 0.796
RESID 51 (D): N 122.122 122.122 121.391 0.731
RESID 51 (D): HA 4.492 4.492 4.700 -0.208
RESID 51 (D): C 175.571 175.571 175.328 0.243
RESID 51 (D): CA 55.304 55.304 53.801 1.502
RESID 51 (D): CB 40.824 40.824 42.949 -2.125
RESID 51 (D): H 8.157 8.157 7.657 0.500
RESID 52 (K): N 121.252 121.252 124.821 -3.569
RESID 52 (K): HA 4.982 4.982 4.621 0.361
RESID 52 (K): C 176.797 176.797 176.482 0.315
RESID 52 (K): CA 54.745 54.745 56.612 -1.867
RESID 52 (K): CB 32.236 32.236 32.401 -0.165
RESID 52 (K): H 8.501 8.501 8.725 -0.224
RESID 53 (V): N 114.328 114.328 119.765 -5.437
RESID 53 (V): HA 4.849 4.849 4.635 0.214
RESID 53 (V): C 174.261 174.261 174.142 0.119
RESID 53 (V): CA 58.169 58.169 59.560 -1.391
RESID 53 (V): CB 35.670 35.670 35.995 -0.325
RESID 53 (V): H 8.552 8.552 9.151 -0.599
RESID 54 (T): N 117.790 117.790 119.094 -1.304
RESID 54 (T): HA 4.642 4.642 5.088 -0.446
RESID 54 (T): C 173.653 173.653 173.910 -0.257
RESID 54 (T): CA 62.276 62.276 62.217 0.059
RESID 54 (T): CB 69.042 69.042 69.744 -0.702
RESID 54 (T): H 8.421 8.421 8.132 0.289
RESID 55 (V): N 120.671 120.671 116.794 3.877
RESID 55 (V): HA 5.235 5.235 5.037 0.198
RESID 55 (V): C 174.027 174.027 174.062 -0.035
RESID 55 (V): CA 57.892 57.892 59.452 -1.560
RESID 55 (V): CB 34.322 34.322 35.457 -1.135
RESID 55 (V): H 9.096 9.096 9.127 -0.031
RESID 56 (E): N 121.070 121.070 125.503 -4.433
RESID 56 (E): HA 5.185 5.185 5.035 0.150
RESID 56 (E): C 175.974 175.974 174.582 1.392
RESID 56 (E): CA 54.352 54.352 55.163 -0.811
RESID 56 (E): CB 32.861 32.861 32.368 0.493
RESID 56 (E): H 9.094 9.094 8.430 0.664
RESID 57 (L): N 124.646 124.646 127.875 -3.229
RESID 57 (L): HA 4.819 4.819 4.788 0.031
RESID 57 (L): C 175.906 175.906 174.890 1.016
RESID 57 (L): CA 54.485 54.485 53.330 1.155
RESID 57 (L): CB 43.356 43.356 46.630 -3.274
RESID 57 (L): H 9.030 9.030 7.986 1.044
RESID 58 (T): N 115.858 115.858 113.206 2.652
RESID 58 (T): HA 4.841 4.841 5.078 -0.237
RESID 58 (T): C 174.000 174.000 173.540 0.460
RESID 58 (T): CA 58.292 58.292 58.706 -0.414
RESID 58 (T): CB 68.768 68.768 69.684 -0.916
RESID 58 (T): H 8.743 8.743 8.006 0.737
RESID 59 (P): HA 3.986 3.986 4.266 -0.280
RESID 59 (P): C 176.595 176.595 177.341 -0.746
RESID 59 (P): CA 64.151 64.151 64.576 -0.425
RESID 59 (P): CB 31.710 31.710 31.691 0.019
RESID 60 (Y): N 113.107 113.107 118.481 -5.374
RESID 60 (Y): HA 4.379 4.379 4.293 0.086
RESID 60 (Y): C 175.399 175.399 175.259 0.140
RESID 60 (Y): CA 57.467 57.467 59.642 -2.175
RESID 60 (Y): CB 37.610 37.610 38.547 -0.938
RESID 60 (Y): H 7.112 7.112 8.301 -1.189
RESID 61 (D): N 118.812 118.812 116.818 1.994
RESID 61 (D): HA 4.647 4.647 4.885 -0.238
RESID 61 (D): C 175.315 175.315 175.345 -0.030
RESID 61 (D): CA 53.770 53.770 53.897 -0.127
RESID 61 (D): CB 40.718 40.718 42.799 -2.081
RESID 61 (D): H 7.389 7.389 8.027 -0.638
RESID 62 (L): N 123.980 123.980 120.431 3.549
RESID 62 (L): HA 4.292 4.292 4.815 -0.523
RESID 62 (L): C 175.285 175.285 176.494 -1.209
RESID 62 (L): CA 53.827 53.827 54.895 -1.068
RESID 62 (L): CB 40.743 40.743 42.001 -1.258
RESID 62 (L): H 8.546 8.546 8.411 0.135
RESID 63 (S): N 113.177 113.177 115.324 -2.147
RESID 63 (S): HA 4.506 4.506 4.730 -0.224
RESID 63 (S): C 174.295 174.295 173.606 0.689
RESID 63 (S): CA 59.561 59.561 57.639 1.922
RESID 63 (S): CB 64.377 64.377 62.892 1.485
RESID 63 (S): H 8.307 8.307 7.916 0.391
RESID 64 (R): N 121.271 121.271 117.023 4.248
RESID 64 (R): HA 4.996 4.996 4.883 0.113
RESID 64 (R): C 174.350 174.350 173.706 0.644
RESID 64 (R): CA 54.956 54.956 55.746 -0.790
RESID 64 (R): CB 32.772 32.772 31.541 1.231
RESID 64 (R): H 7.477 7.477 7.488 -0.011
RESID 65 (A): N 121.899 121.899 125.788 -3.889
RESID 65 (A): HA 4.821 4.821 5.013 -0.192
RESID 65 (A): C 175.764 175.764 175.120 0.644
RESID 65 (A): CA 51.114 51.114 50.546 0.568
RESID 65 (A): CB 22.447 22.447 23.095 -0.648
RESID 65 (A): H 8.371 8.371 8.709 -0.338
RESID 66 (R): N 120.933 120.933 118.525 2.408
RESID 66 (R): HA 4.682 4.682 4.521 0.161
RESID 66 (R): C 175.669 175.669 175.465 0.204
RESID 66 (R): CA 54.202 54.202 54.473 -0.271
RESID 66 (R): CB 32.697 32.697 31.445 1.252
RESID 66 (R): H 8.531 8.531 8.417 0.114
RESID 67 (I): N 125.277 125.277 123.874 1.403
RESID 67 (I): HA 4.532 4.532 3.990 0.542
RESID 67 (I): C 174.856 174.856 175.215 -0.359
RESID 67 (I): CA 60.726 60.726 62.166 -1.440
RESID 67 (I): CB 34.516 34.516 38.088 -3.572
RESID 67 (I): H 8.720 8.720 7.711 1.009
RESID 68 (V): N 128.292 128.292 123.486 4.806
RESID 68 (V): HA 4.672 4.672 4.010 0.662
RESID 68 (V): C 176.302 176.302 175.491 0.811
RESID 68 (V): CA 55.027 55.027 60.033 -5.006
RESID 68 (V): CB 33.695 33.695 34.420 -0.726
RESID 68 (V): H 9.141 9.141 8.322 0.819
RESID 69 (F): N 129.227 129.227 119.766 9.461
RESID 69 (F): HA 4.679 4.679 4.397 0.282
RESID 69 (F): C 176.295 176.295 176.568 -0.273
RESID 69 (F): CA 55.054 55.054 58.466 -3.412
RESID 69 (F): CB 33.698 33.698 39.086 -5.388
RESID 69 (F): H 9.256 9.256 7.798 1.458
RESID 70 (R): N 121.729 121.729 120.361 1.368
RESID 70 (R): HA 4.027 4.027 4.128 -0.101
RESID 70 (R): C 176.193 176.193 176.226 -0.033
RESID 70 (R): CA 56.660 56.660 56.769 -0.109
RESID 70 (R): CB 30.010 30.010 30.796 -0.786
RESID 70 (R): H 8.277 8.277 8.558 -0.281
RESID 71 (A): N 124.554 124.554 127.706 -3.152
RESID 71 (A): C 177.627 177.627 177.824 -0.197
RESID 71 (A): CA 52.479 52.479 53.112 -0.633
RESID 71 (A): CB 19.027 19.027 19.506 -0.479
RESID 71 (A): H 8.166 8.166 8.104 0.062
N HA C CA CB H
RESID 3 (K): 0.019 -0.332 1.396 1.062 -1.285 -0.185
RESID 4 (D): -1.737 -0.254 0.506 0.139 -0.399 -0.307
RESID 5 (D): -3.867 -0.403 0.667 0.376 -0.275 -0.703
RESID 6 (V): 0.256 -0.107 1.065 0.732 -0.727 -0.104
RESID 7 (I): 3.747 -0.295 0.435 -1.078 -0.893 -0.415
RESID 8 (Q): -2.072 0.849 1.014 -1.044 1.278 0.079
RESID 9 (M): -1.758 -0.125 -1.191 -0.081 1.164 -0.174
RESID 10 (Q): -0.840 0.478 0.259 -0.507 1.861 0.094
RESID 11 (G): -5.088 ----- -1.055 1.884 ----- -0.119
RESID 12 (E): 1.151 -0.177 -0.192 -0.401 -0.229 -0.080
RESID 13 (V): 1.890 -0.296 0.735 -0.241 0.160 0.169
RESID 14 (I): -3.455 0.215 0.406 0.869 -0.789 0.278
RESID 15 (E): 0.413 -0.181 -0.991 1.247 1.013 -0.202
RESID 16 (N): 6.377 -0.384 -0.283 0.404 -1.382 0.396
RESID 17 (L): -0.744 -0.384 -1.322 1.673 -6.229 -0.147
RESID 18 (P): ----- -0.253 -0.241 0.367 -0.399 -----
RESID 19 (N): 3.180 -0.188 0.576 -0.081 0.010 -0.090
RESID 20 (A): -0.080 -0.061 -0.652 -0.416 -0.341 0.387
RESID 21 (T): -0.043 -0.050 0.212 0.263 -0.201 -0.958
RESID 23 (R): 3.730 -0.579 -0.369 1.651 -1.713 0.330
RESID 24 (V): 9.596 ----- -0.817 0.955 -1.279 0.532
RESID 26 (L): ----- -0.260 -3.826 1.548 -6.367 -----
RESID 27 (E): 0.995 -0.151 -1.933 -0.210 0.105 -0.404
RESID 28 (N): -3.526 -0.052 0.264 -1.811 -1.081 -1.424
RESID 29 (G): 2.721 ----- 0.600 -0.137 ----- 0.035
RESID 30 (H): 2.203 -0.137 -0.987 0.952 -0.836 -0.035
RESID 31 (V): 4.190 0.251 0.811 0.901 -0.971 0.005
RESID 32 (V): -1.176 0.209 -0.609 -1.088 1.353 0.094
RESID 33 (L): -5.060 -0.367 -2.219 4.813 -9.299 -0.518
RESID 34 (G): -0.975 ----- 0.053 -1.672 ----- 1.150
RESID 35 (H): 1.671 0.610 -0.005 0.857 -0.311 -0.184
RESID 36 (I): -1.335 0.080 1.046 1.569 -0.117 0.654
RESID 37 (S): -2.343 -0.420 1.944 0.486 -1.134 0.577
RESID 38 (G): 4.349 ----- 2.232 1.280 ----- 0.771
RESID 39 (K): 3.689 -0.171 0.863 -0.098 -0.250 -0.377
RESID 40 (M): -1.651 -0.273 -0.232 -0.017 -0.256 -0.211
RESID 41 (R): 0.488 -0.240 -0.553 -0.696 0.579 -0.535
RESID 42 (M): -1.449 0.124 0.270 0.672 -0.168 0.172
RESID 43 (H): -0.244 0.101 -0.430 -0.574 0.322 0.402
RESID 44 (Y): 3.093 0.122 -0.778 -0.183 2.694 0.653
RESID 45 (I): 5.844 -0.311 -1.727 0.189 0.349 -0.510
RESID 46 (R): 3.809 -0.294 -0.486 0.076 0.510 -0.225
RESID 47 (I): 0.454 -0.213 -0.461 -0.077 -0.655 -0.731
RESID 48 (L): 4.232 -0.013 0.472 9.612 -4.003 0.607
RESID 49 (P): ----- -0.635 0.124 0.440 -0.467 -----
RESID 50 (G): 1.275 ----- 1.343 -0.379 ----- 0.796
RESID 51 (D): 0.731 -0.208 0.243 1.502 -2.125 0.500
RESID 52 (K): -3.569 0.361 0.315 -1.867 -0.165 -0.224
RESID 53 (V): -5.437 0.214 0.119 -1.391 -0.325 -0.599
RESID 54 (T): -1.304 -0.446 -0.257 0.059 -0.702 0.289
RESID 55 (V): 3.877 0.198 -0.035 -1.560 -1.135 -0.031
RESID 56 (E): -4.433 0.150 1.392 -0.811 0.493 0.664
RESID 57 (L): -3.229 0.031 1.016 1.155 -3.274 1.044
RESID 58 (T): 2.652 -0.237 0.460 -0.414 -0.916 0.737
RESID 59 (P): ----- -0.280 -0.746 -0.425 0.019 -----
RESID 60 (Y): -5.374 0.086 0.140 -2.175 -0.938 -1.189
RESID 61 (D): 1.994 -0.238 -0.030 -0.127 -2.081 -0.638
RESID 62 (L): 3.549 -0.523 -1.209 -1.068 -1.258 0.135
RESID 63 (S): -2.147 -0.224 0.689 1.922 1.485 0.391
RESID 64 (R): 4.248 0.113 0.644 -0.790 1.231 -0.011
RESID 65 (A): -3.889 -0.192 0.644 0.568 -0.648 -0.338
RESID 66 (R): 2.408 0.161 0.204 -0.271 1.252 0.114
RESID 67 (I): 1.403 0.542 -0.359 -1.440 -3.572 1.009
RESID 68 (V): 4.806 0.662 0.811 -5.006 -0.726 0.819
RESID 69 (F): 9.461 0.282 -0.273 -3.412 -5.388 1.458
RESID 70 (R): 1.368 -0.101 -0.033 -0.109 -0.786 -0.281
RESID 71 (A): -3.152 ----- -0.197 -0.633 -0.479 0.062
DATA CS_STAT_INFO N RMS: 3.422 ppm Count: 64 Average Difference: -0.562 +/- 3.402 ppm
DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 71 Average Difference: 0.094 +/- 0.398 ppm
DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 68 Average Difference: -0.007 +/- 0.982 ppm
DATA CS_STAT_INFO CA RMS: 1.773 ppm Count: 68 Average Difference: -0.126 +/- 1.782 ppm
DATA CS_STAT_INFO CB RMS: 2.145 ppm Count: 63 Average Difference: 0.821 +/- 1.998 ppm
DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 64 Average Difference: -0.056 +/- 0.555 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 125.535 125.535 123.414 2.121
RESID 2 (A): HA 4.243 4.243 5.232 -0.989
RESID 2 (A): C 177.715 177.715 175.420 2.295
RESID 2 (A): CA 52.443 52.443 51.317 1.126
RESID 2 (A): CB 19.244 19.244 20.992 -1.748
RESID 2 (A): H 8.245 8.245 8.255 -0.010
RESID 3 (K): N 120.509 120.509 120.777 -0.268
RESID 3 (K): HA 4.208 4.208 5.049 -0.841
RESID 3 (K): C 176.294 176.294 174.819 1.475
RESID 3 (K): CA 56.446 56.446 55.780 0.666
RESID 3 (K): CB 32.804 32.804 35.329 -2.525
RESID 3 (K): H 8.233 8.233 8.952 -0.719
RESID 4 (D): N 120.299 120.299 120.085 0.214
RESID 4 (D): HA 4.563 4.563 4.751 -0.188
RESID 4 (D): C 175.657 175.657 174.763 0.894
RESID 4 (D): CA 54.278 54.278 53.730 0.548
RESID 4 (D): CB 41.054 41.054 43.609 -2.555
RESID 4 (D): H 8.185 8.185 8.690 -0.505
RESID 5 (D): N 120.293 120.293 120.521 -0.228
RESID 5 (D): HA 4.525 4.525 4.787 -0.262
RESID 5 (D): C 175.396 175.396 175.528 -0.132
RESID 5 (D): CA 54.433 54.433 53.823 0.610
RESID 5 (D): CB 41.072 41.072 41.402 -0.330
RESID 5 (D): H 8.082 8.082 8.437 -0.355
RESID 6 (V): N 116.889 116.889 117.079 -0.190
RESID 6 (V): HA 4.384 4.384 4.246 0.138
RESID 6 (V): C 175.536 175.536 175.322 0.214
RESID 6 (V): CA 61.196 61.196 61.401 -0.205
RESID 6 (V): CB 34.079 34.079 33.098 0.981
RESID 6 (V): H 7.692 7.692 7.523 0.169
RESID 7 (I): N 123.931 123.931 120.649 3.282
RESID 7 (I): HA 4.319 4.319 4.660 -0.341
RESID 7 (I): C 174.693 174.693 174.335 0.358
RESID 7 (I): CA 59.971 59.971 60.567 -0.596
RESID 7 (I): CB 40.750 40.750 41.111 -0.361
RESID 7 (I): H 8.638 8.638 8.113 0.525
RESID 8 (Q): N 123.223 123.223 125.109 -1.886
RESID 8 (Q): HA 5.460 5.460 4.736 0.724
RESID 8 (Q): C 175.824 175.824 174.906 0.918
RESID 8 (Q): CA 54.115 54.115 54.925 -0.810
RESID 8 (Q): CB 30.721 30.721 29.975 0.746
RESID 8 (Q): H 8.381 8.381 8.324 0.057
RESID 9 (M): N 121.931 121.931 122.827 -0.896
RESID 9 (M): HA 4.657 4.657 4.787 -0.130
RESID 9 (M): C 173.567 173.567 175.100 -1.533
RESID 9 (M): CA 54.778 54.778 53.897 0.881
RESID 9 (M): CB 38.194 38.194 35.713 2.481
RESID 9 (M): H 8.858 8.858 9.034 -0.176
RESID 10 (Q): N 119.772 119.772 121.007 -1.235
RESID 10 (Q): HA 5.049 5.049 4.718 0.331
RESID 10 (Q): C 175.878 175.878 175.602 0.276
RESID 10 (Q): CA 54.620 54.620 55.094 -0.475
RESID 10 (Q): CB 30.978 30.978 29.683 1.295
RESID 10 (Q): H 8.768 8.768 8.641 0.127
RESID 11 (G): N 106.316 106.316 111.214 -4.898
RESID 11 (G): C 170.761 170.761 171.739 -0.978
RESID 11 (G): CA 45.623 45.623 44.313 1.310
RESID 11 (G): H 8.708 8.708 8.735 -0.027
RESID 12 (E): N 120.360 120.360 119.318 1.042
RESID 12 (E): HA 5.135 5.135 5.325 -0.190
RESID 12 (E): C 175.783 175.783 176.402 -0.619
RESID 12 (E): CA 53.581 53.581 53.675 -0.094
RESID 12 (E): CB 33.758 33.758 33.769 -0.011
RESID 12 (E): H 8.438 8.438 8.612 -0.174
RESID 13 (V): N 126.730 126.730 125.531 1.199
RESID 13 (V): HA 3.824 3.824 4.017 -0.193
RESID 13 (V): C 176.691 176.691 175.773 0.918
RESID 13 (V): CA 64.689 64.689 64.678 0.011
RESID 13 (V): CB 31.525 31.525 31.208 0.317
RESID 13 (V): H 8.957 8.957 8.906 0.051
RESID 14 (I): N 124.542 124.542 127.090 -2.548
RESID 14 (I): HA 4.576 4.576 4.306 0.270
RESID 14 (I): C 175.731 175.731 175.060 0.671
RESID 14 (I): CA 61.196 61.196 60.982 0.214
RESID 14 (I): CB 39.570 39.570 39.612 -0.042
RESID 14 (I): H 9.314 9.314 8.749 0.565
RESID 15 (E): N 119.317 119.317 120.107 -0.790
RESID 15 (E): HA 4.371 4.371 4.606 -0.235
RESID 15 (E): C 173.127 173.127 174.391 -1.264
RESID 15 (E): CA 56.615 56.615 54.931 1.684
RESID 15 (E): CB 34.290 34.290 32.813 1.477
RESID 15 (E): H 7.442 7.442 7.806 -0.364
RESID 16 (N): N 127.204 127.204 120.884 6.320
RESID 16 (N): HA 4.689 4.689 4.899 -0.210
RESID 16 (N): C 174.024 174.024 173.559 0.465
RESID 16 (N): CA 53.040 53.040 52.535 0.505
RESID 16 (N): CB 37.673 37.673 39.947 -2.274
RESID 16 (N): H 9.025 9.025 8.610 0.415
RESID 17 (L): N 125.683 125.683 121.882 3.801
RESID 17 (L): HA 4.647 4.647 4.852 -0.205
RESID 17 (L): C 174.040 174.040 174.570 -0.530
RESID 17 (L): CA 53.306 53.306 51.566 1.740
RESID 17 (L): CB 37.687 37.687 44.773 -7.086
RESID 17 (L): H 8.034 8.034 7.467 0.567
RESID 18 (P): HA 4.288 4.288 4.376 -0.088
RESID 18 (P): C 176.016 176.016 176.034 -0.018
RESID 18 (P): CA 63.367 63.367 62.750 0.617
RESID 18 (P): CB 32.091 32.091 32.163 -0.072
RESID 19 (N): N 116.522 116.522 114.834 1.688
RESID 19 (N): HA 4.245 4.245 4.367 -0.122
RESID 19 (N): C 174.993 174.993 174.144 0.849
RESID 19 (N): CA 53.571 53.571 52.999 0.572
RESID 19 (N): CB 36.724 36.724 38.249 -1.525
RESID 19 (N): H 8.567 8.567 8.550 0.017
RESID 20 (A): N 118.637 118.637 116.352 2.285
RESID 20 (A): HA 3.721 3.721 4.016 -0.295
RESID 20 (A): C 175.092 175.092 175.872 -0.780
RESID 20 (A): CA 52.977 52.977 53.320 -0.343
RESID 20 (A): CB 17.104 17.104 18.160 -1.056
RESID 20 (A): H 8.525 8.525 8.273 0.252
RESID 21 (T): N 108.302 108.302 113.204 -4.902
RESID 21 (T): HA 4.885 4.885 5.379 -0.494
RESID 21 (T): C 172.847 172.847 172.927 -0.080
RESID 21 (T): CA 60.830 60.830 61.781 -0.951
RESID 21 (T): CB 71.112 71.112 72.135 -1.023
RESID 21 (T): H 6.252 6.252 7.288 -1.036
RESID 23 (R): N 123.805 123.805 122.304 1.501
RESID 23 (R): HA 4.930 4.930 5.381 -0.451
RESID 23 (R): C 174.832 174.832 174.129 0.703
RESID 23 (R): CA 56.418 56.418 54.856 1.562
RESID 23 (R): CB 31.445 31.445 33.578 -2.133
RESID 23 (R): H 8.987 8.987 8.616 0.371
RESID 24 (V): N 127.572 127.572 126.240 1.332
RESID 24 (V): C 173.297 173.297 173.590 -0.293
RESID 24 (V): CA 60.839 60.839 60.015 0.824
RESID 24 (V): CB 34.641 34.641 35.839 -1.198
RESID 24 (V): H 9.349 9.349 8.652 0.697
RESID 26 (L): HA 4.204 4.204 4.291 -0.087
RESID 26 (L): C 174.549 174.549 178.250 -3.701
RESID 26 (L): CA 56.400 56.400 55.383 1.017
RESID 26 (L): CB 36.020 36.020 42.017 -5.997
RESID 27 (E): N 119.804 119.804 117.631 2.173
RESID 27 (E): HA 4.078 4.078 4.300 -0.222
RESID 27 (E): C 176.188 176.188 177.558 -1.370
RESID 27 (E): CA 58.524 58.524 58.044 0.480
RESID 27 (E): CB 29.608 29.608 29.571 0.037
RESID 27 (E): H 8.393 8.393 8.610 -0.217
RESID 28 (N): N 113.245 113.245 116.880 -3.635
RESID 28 (N): HA 4.561 4.561 4.578 -0.017
RESID 28 (N): C 176.329 176.329 175.969 0.360
RESID 28 (N): CA 52.301 52.301 53.474 -1.173
RESID 28 (N): CB 37.467 37.467 38.532 -1.065
RESID 28 (N): H 7.100 7.100 8.035 -0.935
RESID 29 (G): N 108.088 108.088 105.894 2.194
RESID 29 (G): C 174.238 174.238 174.524 -0.286
RESID 29 (G): CA 45.066 45.066 44.845 0.221
RESID 29 (G): H 8.228 8.228 8.173 0.055
RESID 30 (H): N 119.594 119.594 121.828 -2.234
RESID 30 (H): HA 4.542 4.542 4.451 0.091
RESID 30 (H): C 173.598 173.598 174.378 -0.780
RESID 30 (H): CA 55.603 55.603 56.984 -1.381
RESID 30 (H): CB 29.666 29.666 30.861 -1.195
RESID 30 (H): H 7.840 7.840 8.329 -0.489
RESID 31 (V): N 123.476 123.476 114.806 8.670
RESID 31 (V): HA 4.988 4.988 5.113 -0.125
RESID 31 (V): C 176.217 176.217 175.060 1.157
RESID 31 (V): CA 61.348 61.348 60.464 0.884
RESID 31 (V): CB 32.608 32.608 34.919 -2.311
RESID 31 (V): H 8.384 8.384 8.197 0.187
RESID 32 (V): N 119.944 119.944 120.126 -0.182
RESID 32 (V): HA 4.691 4.691 4.603 0.088
RESID 32 (V): C 173.802 173.802 174.316 -0.514
RESID 32 (V): CA 58.327 58.327 60.456 -2.129
RESID 32 (V): CB 35.466 35.466 34.483 0.983
RESID 32 (V): H 8.933 8.933 8.915 0.018
RESID 33 (L): N 122.390 122.390 127.009 -4.619
RESID 33 (L): HA 5.065 5.065 5.332 -0.267
RESID 33 (L): C 173.779 173.779 176.270 -2.491
RESID 33 (L): CA 58.417 58.417 53.607 4.810
RESID 33 (L): CB 35.455 35.455 44.682 -9.227
RESID 33 (L): H 8.075 8.075 8.480 -0.405
RESID 34 (G): N 111.534 111.534 112.544 -1.010
RESID 34 (G): C 171.754 171.754 171.869 -0.115
RESID 34 (G): CA 43.752 43.752 45.506 -1.754
RESID 34 (G): H 9.710 9.710 8.870 0.840
RESID 35 (H): N 117.412 117.412 115.894 1.518
RESID 35 (H): HA 5.396 5.396 5.269 0.127
RESID 35 (H): C 173.973 173.973 174.203 -0.230
RESID 35 (H): CA 54.408 54.408 53.487 0.921
RESID 35 (H): CB 32.435 32.435 32.656 -0.221
RESID 35 (H): H 8.002 8.002 7.838 0.164
RESID 36 (I): N 122.073 122.073 123.188 -1.115
RESID 36 (I): HA 4.340 4.340 4.471 -0.131
RESID 36 (I): C 175.549 175.549 174.695 0.854
RESID 36 (I): CA 61.351 61.351 60.260 1.091
RESID 36 (I): CB 39.145 39.145 39.886 -0.741
RESID 36 (I): H 9.102 9.102 8.855 0.247
RESID 37 (S): N 121.153 121.153 122.454 -1.301
RESID 37 (S): HA 4.519 4.519 4.872 -0.353
RESID 37 (S): C 174.975 174.975 173.219 1.756
RESID 37 (S): CA 57.656 57.656 57.553 0.103
RESID 37 (S): CB 64.856 64.856 64.889 -0.033
RESID 37 (S): H 8.474 8.474 8.711 -0.237
RESID 38 (G): N 112.083 112.083 110.378 1.705
RESID 38 (G): C 175.790 175.790 172.839 2.951
RESID 38 (G): CA 46.419 46.419 45.215 1.204
RESID 38 (G): H 8.921 8.921 8.029 0.892
RESID 39 (K): N 121.180 121.180 119.178 2.002
RESID 39 (K): HA 4.106 4.106 4.367 -0.261
RESID 39 (K): C 178.014 178.014 178.093 -0.079
RESID 39 (K): CA 58.109 58.109 57.226 0.883
RESID 39 (K): CB 32.355 32.355 33.054 -0.699
RESID 39 (K): H 8.361 8.361 8.349 0.012
RESID 40 (M): N 118.268 118.268 118.815 -0.547
RESID 40 (M): HA 4.320 4.320 4.529 -0.209
RESID 40 (M): C 177.027 177.027 177.381 -0.354
RESID 40 (M): CA 56.473 56.473 56.605 -0.132
RESID 40 (M): CB 32.505 32.505 32.647 -0.142
RESID 40 (M): H 7.888 7.888 7.936 -0.048
RESID 41 (R): N 119.656 119.656 119.588 0.068
RESID 41 (R): HA 4.015 4.015 4.264 -0.249
RESID 41 (R): C 177.123 177.123 177.893 -0.770
RESID 41 (R): CA 57.762 57.762 58.303 -0.541
RESID 41 (R): CB 30.058 30.058 29.397 0.661
RESID 41 (R): H 7.872 7.872 8.500 -0.628
RESID 42 (M): N 117.106 117.106 119.176 -2.070
RESID 42 (M): HA 4.218 4.218 4.409 -0.191
RESID 42 (M): C 176.078 176.078 176.413 -0.335
RESID 42 (M): CA 56.295 56.295 56.608 -0.313
RESID 42 (M): CB 32.024 32.024 32.327 -0.303
RESID 42 (M): H 7.839 7.839 7.772 0.067
RESID 43 (H): N 117.200 117.200 118.363 -1.163
RESID 43 (H): HA 4.485 4.485 4.625 -0.140
RESID 43 (H): C 174.357 174.357 174.746 -0.389
RESID 43 (H): CA 55.848 55.848 55.981 -0.133
RESID 43 (H): CB 30.005 30.005 30.163 -0.158
RESID 43 (H): H 7.720 7.720 7.499 0.221
RESID 44 (Y): N 119.368 119.368 119.255 0.113
RESID 44 (Y): HA 4.342 4.342 4.147 0.195
RESID 44 (Y): C 175.078 175.078 174.381 0.697
RESID 44 (Y): CA 58.235 58.235 58.567 -0.332
RESID 44 (Y): CB 37.896 37.896 35.900 1.996
RESID 44 (Y): H 7.817 7.817 7.544 0.273
RESID 45 (I): N 122.575 122.575 113.979 8.596
RESID 45 (I): HA 3.879 3.879 4.023 -0.144
RESID 45 (I): C 174.785 174.785 176.112 -1.327
RESID 45 (I): CA 60.823 60.823 61.912 -1.089
RESID 45 (I): CB 38.901 38.901 38.447 0.454
RESID 45 (I): H 7.476 7.476 7.996 -0.520
RESID 46 (R): N 125.127 125.127 122.792 2.335
RESID 46 (R): HA 4.230 4.230 4.402 -0.172
RESID 46 (R): C 174.757 174.757 175.485 -0.728
RESID 46 (R): CA 55.795 55.795 55.373 0.422
RESID 46 (R): CB 30.700 30.700 29.540 1.160
RESID 46 (R): H 8.112 8.112 8.410 -0.298
RESID 47 (I): N 125.531 125.531 123.309 2.222
RESID 47 (I): HA 4.104 4.104 4.263 -0.159
RESID 47 (I): C 174.500 174.500 175.036 -0.536
RESID 47 (I): CA 60.580 60.580 60.601 -0.021
RESID 47 (I): CB 38.399 38.399 39.716 -1.317
RESID 47 (I): H 7.781 7.781 8.421 -0.640
RESID 48 (L): N 129.762 129.762 124.971 4.791
RESID 48 (L): HA 4.910 4.910 4.816 0.094
RESID 48 (L): C 174.536 174.536 174.040 0.496
RESID 48 (L): CA 60.649 60.649 52.181 8.468
RESID 48 (L): CB 38.412 38.412 45.181 -6.769
RESID 48 (L): H 8.754 8.754 8.140 0.614
RESID 49 (P): HA 3.847 3.847 4.485 -0.638
RESID 49 (P): C 177.177 177.177 177.116 0.061
RESID 49 (P): CA 63.776 63.776 63.237 0.539
RESID 49 (P): CB 31.107 31.107 31.991 -0.884
RESID 50 (G): N 115.039 115.039 112.260 2.779
RESID 50 (G): C 174.684 174.684 173.306 1.378
RESID 50 (G): CA 44.342 44.342 44.729 -0.387
RESID 50 (G): H 9.247 9.247 8.673 0.574
RESID 51 (D): N 122.122 122.122 121.105 1.017
RESID 51 (D): HA 4.492 4.492 4.781 -0.289
RESID 51 (D): C 175.571 175.571 175.277 0.294
RESID 51 (D): CA 55.304 55.304 52.726 2.578
RESID 51 (D): CB 40.824 40.824 42.829 -2.005
RESID 51 (D): H 8.157 8.157 7.836 0.321
RESID 52 (K): N 121.252 121.252 124.644 -3.392
RESID 52 (K): HA 4.982 4.982 4.736 0.246
RESID 52 (K): C 176.797 176.797 176.336 0.461
RESID 52 (K): CA 54.745 54.745 56.585 -1.840
RESID 52 (K): CB 32.236 32.236 32.398 -0.162
RESID 52 (K): H 8.501 8.501 8.721 -0.220
RESID 53 (V): N 114.328 114.328 120.338 -6.010
RESID 53 (V): HA 4.849 4.849 4.617 0.232
RESID 53 (V): C 174.261 174.261 173.970 0.291
RESID 53 (V): CA 58.169 58.169 59.320 -1.151
RESID 53 (V): CB 35.670 35.670 35.639 0.031
RESID 53 (V): H 8.552 8.552 9.070 -0.518
RESID 54 (T): N 117.790 117.790 118.604 -0.814
RESID 54 (T): HA 4.642 4.642 5.375 -0.733
RESID 54 (T): C 173.653 173.653 173.706 -0.053
RESID 54 (T): CA 62.276 62.276 61.617 0.659
RESID 54 (T): CB 69.042 69.042 69.959 -0.917
RESID 54 (T): H 8.421 8.421 8.125 0.296
RESID 55 (V): N 120.671 120.671 118.517 2.154
RESID 55 (V): HA 5.235 5.235 4.979 0.256
RESID 55 (V): C 174.027 174.027 174.021 0.006
RESID 55 (V): CA 57.892 57.892 59.384 -1.492
RESID 55 (V): CB 34.322 34.322 34.608 -0.286
RESID 55 (V): H 9.096 9.096 8.928 0.168
RESID 56 (E): N 121.070 121.070 125.971 -4.901
RESID 56 (E): HA 5.185 5.185 5.003 0.182
RESID 56 (E): C 175.974 175.974 175.499 0.475
RESID 56 (E): CA 54.352 54.352 55.408 -1.056
RESID 56 (E): CB 32.861 32.861 31.797 1.064
RESID 56 (E): H 9.094 9.094 8.395 0.699
RESID 57 (L): N 124.646 124.646 126.665 -2.019
RESID 57 (L): HA 4.819 4.819 4.679 0.140
RESID 57 (L): C 175.906 175.906 176.476 -0.570
RESID 57 (L): CA 54.485 54.485 53.895 0.590
RESID 57 (L): CB 43.356 43.356 44.093 -0.737
RESID 57 (L): H 9.030 9.030 8.003 1.027
RESID 58 (T): N 115.858 115.858 112.594 3.264
RESID 58 (T): HA 4.841 4.841 4.919 -0.078
RESID 58 (T): C 174.000 174.000 173.788 0.212
RESID 58 (T): CA 58.292 58.292 58.917 -0.625
RESID 58 (T): CB 68.768 68.768 68.569 0.199
RESID 58 (T): H 8.743 8.743 7.889 0.854
RESID 59 (P): HA 3.986 3.986 4.356 -0.370
RESID 59 (P): C 176.595 176.595 177.080 -0.485
RESID 59 (P): CA 64.151 64.151 64.988 -0.837
RESID 59 (P): CB 31.710 31.710 31.919 -0.209
RESID 60 (Y): N 113.107 113.107 119.428 -6.321
RESID 60 (Y): HA 4.379 4.379 4.391 -0.012
RESID 60 (Y): C 175.399 175.399 175.365 0.034
RESID 60 (Y): CA 57.467 57.467 58.968 -1.501
RESID 60 (Y): CB 37.610 37.610 38.571 -0.961
RESID 60 (Y): H 7.112 7.112 8.007 -0.895
RESID 61 (D): N 118.812 118.812 118.859 -0.047
RESID 61 (D): HA 4.647 4.647 4.786 -0.139
RESID 61 (D): C 175.315 175.315 176.078 -0.763
RESID 61 (D): CA 53.770 53.770 53.446 0.324
RESID 61 (D): CB 40.718 40.718 41.281 -0.563
RESID 61 (D): H 7.389 7.389 8.265 -0.876
RESID 62 (L): N 123.980 123.980 118.860 5.120
RESID 62 (L): HA 4.292 4.292 4.774 -0.482
RESID 62 (L): C 175.285 175.285 176.915 -1.630
RESID 62 (L): CA 53.827 53.827 55.438 -1.611
RESID 62 (L): CB 40.743 40.743 43.320 -2.577
RESID 62 (L): H 8.546 8.546 8.224 0.322
RESID 63 (S): N 113.177 113.177 114.277 -1.100
RESID 63 (S): HA 4.506 4.506 4.486 0.020
RESID 63 (S): C 174.295 174.295 173.865 0.430
RESID 63 (S): CA 59.561 59.561 57.984 1.577
RESID 63 (S): CB 64.377 64.377 63.139 1.238
RESID 63 (S): H 8.307 8.307 8.041 0.266
RESID 64 (R): N 121.271 121.271 116.140 5.131
RESID 64 (R): HA 4.996 4.996 4.912 0.084
RESID 64 (R): C 174.350 174.350 173.113 1.237
RESID 64 (R): CA 54.956 54.956 55.772 -0.815
RESID 64 (R): CB 32.772 32.772 31.210 1.562
RESID 64 (R): H 7.477 7.477 7.301 0.176
RESID 65 (A): N 121.899 121.899 125.188 -3.289
RESID 65 (A): HA 4.821 4.821 4.856 -0.035
RESID 65 (A): C 175.764 175.764 175.020 0.744
RESID 65 (A): CA 51.114 51.114 50.653 0.461
RESID 65 (A): CB 22.447 22.447 22.730 -0.283
RESID 65 (A): H 8.371 8.371 8.632 -0.261
RESID 66 (R): N 120.933 120.933 118.126 2.807
RESID 66 (R): HA 4.682 4.682 4.385 0.297
RESID 66 (R): C 175.669 175.669 175.119 0.550
RESID 66 (R): CA 54.202 54.202 54.542 -0.340
RESID 66 (R): CB 32.697 32.697 31.499 1.198
RESID 66 (R): H 8.531 8.531 8.573 -0.042
RESID 67 (I): N 125.277 125.277 123.970 1.307
RESID 67 (I): HA 4.532 4.532 4.022 0.510
RESID 67 (I): C 174.856 174.856 175.601 -0.745
RESID 67 (I): CA 60.726 60.726 60.731 -0.005
RESID 67 (I): CB 34.516 34.516 36.569 -2.053
RESID 67 (I): H 8.720 8.720 7.878 0.842
RESID 68 (V): N 128.292 128.292 127.257 1.035
RESID 68 (V): HA 4.672 4.672 4.066 0.606
RESID 68 (V): C 176.302 176.302 175.794 0.508
RESID 68 (V): CA 55.027 55.027 59.855 -4.828
RESID 68 (V): CB 33.695 33.695 33.661 0.034
RESID 68 (V): H 9.141 9.141 8.357 0.784
RESID 69 (F): N 129.227 129.227 120.897 8.330
RESID 69 (F): HA 4.679 4.679 4.430 0.249
RESID 69 (F): C 176.295 176.295 175.844 0.451
RESID 69 (F): CA 55.054 55.054 57.428 -2.374
RESID 69 (F): CB 33.698 33.698 38.312 -4.614
RESID 69 (F): H 9.256 9.256 7.627 1.629
RESID 70 (R): N 121.729 121.729 119.347 2.382
RESID 70 (R): HA 4.027 4.027 4.148 -0.121
RESID 70 (R): C 176.193 176.193 177.000 -0.807
RESID 70 (R): CA 56.660 56.660 57.555 -0.895
RESID 70 (R): CB 30.010 30.010 30.315 -0.305
RESID 70 (R): H 8.277 8.277 8.622 -0.345
RESID 71 (A): N 124.554 124.554 124.762 -0.208
RESID 71 (A): C 177.627 177.627 176.967 0.660
RESID 71 (A): CA 52.479 52.479 51.103 1.376
RESID 71 (A): CB 19.027 19.027 20.958 -1.931
RESID 71 (A): H 8.166 8.166 8.088 0.078
N HA C CA CB H
RESID 3 (K): -0.268 -0.841 1.475 0.666 -2.525 -0.719
RESID 4 (D): 0.214 -0.188 0.894 0.548 -2.555 -0.505
RESID 5 (D): -0.228 -0.262 -0.132 0.610 -0.330 -0.355
RESID 6 (V): -0.190 0.138 0.214 -0.205 0.981 0.169
RESID 7 (I): 3.282 -0.341 0.358 -0.596 -0.361 0.525
RESID 8 (Q): -1.886 0.724 0.918 -0.810 0.746 0.057
RESID 9 (M): -0.896 -0.130 -1.533 0.881 2.481 -0.176
RESID 10 (Q): -1.235 0.331 0.276 -0.475 1.295 0.127
RESID 11 (G): -4.898 ----- -0.978 1.310 ----- -0.027
RESID 12 (E): 1.042 -0.190 -0.619 -0.094 -0.011 -0.174
RESID 13 (V): 1.199 -0.193 0.918 0.011 0.317 0.051
RESID 14 (I): -2.548 0.270 0.671 0.214 -0.042 0.565
RESID 15 (E): -0.790 -0.235 -1.264 1.684 1.477 -0.364
RESID 16 (N): 6.320 -0.210 0.465 0.505 -2.274 0.415
RESID 17 (L): 3.801 -0.205 -0.530 1.740 -7.086 0.567
RESID 18 (P): ----- -0.088 -0.018 0.617 -0.072 -----
RESID 19 (N): 1.688 -0.122 0.849 0.572 -1.525 0.017
RESID 20 (A): 2.285 -0.295 -0.780 -0.343 -1.056 0.252
RESID 21 (T): -4.902 -0.494 -0.080 -0.951 -1.023 -1.036
RESID 23 (R): 1.501 -0.451 0.703 1.562 -2.133 0.371
RESID 24 (V): 1.332 ----- -0.293 0.824 -1.198 0.697
RESID 26 (L): ----- -0.087 -3.701 1.017 -5.997 -----
RESID 27 (E): 2.173 -0.222 -1.370 0.480 0.037 -0.217
RESID 28 (N): -3.635 -0.017 0.360 -1.173 -1.065 -0.935
RESID 29 (G): 2.194 ----- -0.286 0.221 ----- 0.055
RESID 30 (H): -2.234 0.091 -0.780 -1.381 -1.195 -0.489
RESID 31 (V): 8.670 -0.125 1.157 0.884 -2.311 0.187
RESID 32 (V): -0.182 0.088 -0.514 -2.129 0.983 0.018
RESID 33 (L): -4.619 -0.267 -2.491 4.810 -9.227 -0.405
RESID 34 (G): -1.010 ----- -0.115 -1.754 ----- 0.840
RESID 35 (H): 1.518 0.127 -0.230 0.921 -0.221 0.164
RESID 36 (I): -1.115 -0.131 0.854 1.091 -0.741 0.247
RESID 37 (S): -1.301 -0.353 1.756 0.103 -0.033 -0.237
RESID 38 (G): 1.705 ----- 2.951 1.204 ----- 0.892
RESID 39 (K): 2.002 -0.261 -0.079 0.883 -0.699 0.012
RESID 40 (M): -0.547 -0.209 -0.354 -0.132 -0.142 -0.048
RESID 41 (R): 0.068 -0.249 -0.770 -0.541 0.661 -0.628
RESID 42 (M): -2.070 -0.191 -0.335 -0.313 -0.303 0.067
RESID 43 (H): -1.163 -0.140 -0.389 -0.133 -0.158 0.221
RESID 44 (Y): 0.113 0.195 0.697 -0.332 1.996 0.273
RESID 45 (I): 8.596 -0.144 -1.327 -1.089 0.454 -0.520
RESID 46 (R): 2.335 -0.172 -0.728 0.422 1.160 -0.298
RESID 47 (I): 2.222 -0.159 -0.536 -0.021 -1.317 -0.640
RESID 48 (L): 4.791 0.094 0.496 8.468 -6.769 0.614
RESID 49 (P): ----- -0.638 0.061 0.539 -0.884 -----
RESID 50 (G): 2.779 ----- 1.378 -0.387 ----- 0.574
RESID 51 (D): 1.017 -0.289 0.294 2.578 -2.005 0.321
RESID 52 (K): -3.392 0.246 0.461 -1.840 -0.162 -0.220
RESID 53 (V): -6.010 0.232 0.291 -1.151 0.031 -0.518
RESID 54 (T): -0.814 -0.733 -0.053 0.659 -0.917 0.296
RESID 55 (V): 2.154 0.256 0.006 -1.492 -0.286 0.168
RESID 56 (E): -4.901 0.182 0.475 -1.056 1.064 0.699
RESID 57 (L): -2.019 0.140 -0.570 0.590 -0.737 1.027
RESID 58 (T): 3.264 -0.078 0.212 -0.625 0.199 0.854
RESID 59 (P): ----- -0.370 -0.485 -0.837 -0.209 -----
RESID 60 (Y): -6.321 -0.012 0.034 -1.501 -0.961 -0.895
RESID 61 (D): -0.047 -0.139 -0.763 0.324 -0.563 -0.876
RESID 62 (L): 5.120 -0.482 -1.630 -1.611 -2.577 0.322
RESID 63 (S): -1.100 0.020 0.430 1.577 1.238 0.266
RESID 64 (R): 5.131 0.084 1.237 -0.815 1.562 0.176
RESID 65 (A): -3.289 -0.035 0.744 0.461 -0.283 -0.261
RESID 66 (R): 2.807 0.297 0.550 -0.340 1.198 -0.042
RESID 67 (I): 1.307 0.510 -0.745 -0.005 -2.053 0.842
RESID 68 (V): 1.035 0.606 0.508 -4.828 0.034 0.784
RESID 69 (F): 8.330 0.249 0.451 -2.374 -4.614 1.629
RESID 70 (R): 2.382 -0.121 -0.807 -0.895 -0.305 -0.345
RESID 71 (A): -0.208 ----- 0.660 1.376 -1.931 0.078
DATA CS_STAT_INFO N RMS: 3.276 ppm Count: 64 Average Difference: -0.511 +/- 3.262 ppm
DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 71 Average Difference: 0.114 +/- 0.400 ppm
DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 68 Average Difference: -0.012 +/- 1.025 ppm
DATA CS_STAT_INFO CA RMS: 1.664 ppm Count: 68 Average Difference: -0.136 +/- 1.671 ppm
DATA CS_STAT_INFO CB RMS: 2.284 ppm Count: 63 Average Difference: 0.868 +/- 2.129 ppm
DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 64 Average Difference: -0.070 +/- 0.526 ppm