For BMRB entry 25308:
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For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 125.106 0.994
RESID 2 (A): HA 4.374 4.374 4.457 -0.083
RESID 2 (A): C 177.500 177.500 176.182 1.318
RESID 2 (A): CA 52.400 52.400 53.055 -0.655
RESID 2 (A): CB 19.200 19.200 20.035 -0.835
RESID 2 (A): H 8.204 8.204 8.352 -0.148
RESID 3 (K): N 121.500 121.500 119.204 2.296
RESID 3 (K): HA 4.250 4.250 4.496 -0.246
RESID 3 (K): C 176.100 176.100 173.892 2.208
RESID 3 (K): CA 56.200 56.200 56.203 -0.003
RESID 3 (K): CB 32.800 32.800 34.842 -2.042
RESID 3 (K): H 8.364 8.364 7.910 0.454
RESID 4 (N): N 122.700 122.700 122.688 0.012
RESID 4 (N): HA 4.554 4.554 5.653 -1.099
RESID 4 (N): C 174.600 174.600 174.213 0.387
RESID 4 (N): CA 51.900 51.900 52.403 -0.503
RESID 4 (N): CB 38.300 38.300 41.297 -2.997
RESID 4 (N): H 8.534 8.534 8.357 0.177
RESID 5 (T): N 113.900 113.900 119.152 -5.252
RESID 5 (T): HA 4.463 4.463 4.447 0.016
RESID 5 (T): C 172.200 172.200 173.748 -1.548
RESID 5 (T): CA 60.400 60.400 61.954 -1.554
RESID 5 (T): CB 72.700 72.700 71.431 1.269
RESID 5 (T): H 8.886 8.886 8.253 0.633
RESID 6 (V): N 121.100 121.100 126.983 -5.883
RESID 6 (V): HA 3.980 3.980 3.856 0.124
RESID 6 (V): C 172.200 172.200 175.154 -2.954
RESID 6 (V): CA 62.500 62.500 63.297 -0.797
RESID 6 (V): CB 31.400 31.400 32.559 -1.159
RESID 6 (V): H 8.428 8.428 8.759 -0.331
RESID 7 (V): N 129.400 129.400 127.947 1.453
RESID 7 (V): HA 3.980 3.980 4.272 -0.292
RESID 7 (V): C 176.500 176.500 175.270 1.230
RESID 7 (V): CA 64.400 64.400 63.818 0.582
RESID 7 (V): CB 32.300 32.300 32.963 -0.663
RESID 7 (V): H 8.860 8.860 8.420 0.440
RESID 8 (R): N 120.500 120.500 120.808 -0.308
RESID 8 (R): HA 4.558 4.558 4.539 0.019
RESID 8 (R): C 174.800 174.800 174.918 -0.118
RESID 8 (R): CA 56.300 56.300 55.080 1.220
RESID 8 (R): CB 32.500 32.500 32.795 -0.295
RESID 8 (R): H 7.724 7.724 7.766 -0.042
RESID 9 (G): N 112.800 112.800 111.595 1.205
RESID 9 (G): C 173.300 173.300 173.727 -0.427
RESID 9 (G): CA 43.800 43.800 43.888 -0.088
RESID 9 (G): H 8.727 8.727 8.444 0.283
RESID 10 (L): N 115.400 115.400 119.879 -4.479
RESID 10 (L): HA 4.460 4.460 4.540 -0.080
RESID 10 (L): C 177.000 177.000 176.679 0.321
RESID 10 (L): CA 55.100 55.100 55.100 0.000
RESID 10 (L): CB 43.500 43.500 42.837 0.663
RESID 10 (L): H 7.851 7.851 8.299 -0.448
RESID 11 (E): N 120.400 120.400 118.887 1.513
RESID 11 (E): HA 4.726 4.726 4.548 0.178
RESID 11 (E): C 175.100 175.100 174.888 0.212
RESID 11 (E): CA 54.200 54.200 54.468 -0.268
RESID 11 (E): CB 32.700 32.700 32.322 0.378
RESID 11 (E): H 8.507 8.507 8.413 0.094
RESID 12 (N): N 118.600 118.600 118.258 0.342
RESID 12 (N): HA 5.113 5.113 4.931 0.182
RESID 12 (N): C 176.100 176.100 175.294 0.806
RESID 12 (N): CA 53.800 53.800 53.265 0.535
RESID 12 (N): CB 38.700 38.700 38.810 -0.110
RESID 12 (N): H 8.770 8.770 8.460 0.310
RESID 13 (V): N 120.300 120.300 121.204 -0.904
RESID 13 (V): HA 4.253 4.253 4.252 0.001
RESID 13 (V): C 174.200 174.200 174.352 -0.152
RESID 13 (V): CA 62.200 62.200 61.721 0.479
RESID 13 (V): CB 36.200 36.200 35.348 0.852
RESID 13 (V): H 8.583 8.583 8.075 0.508
RESID 14 (E): N 128.100 128.100 127.643 0.457
RESID 14 (E): HA 5.250 5.250 5.084 0.166
RESID 14 (E): C 174.700 174.700 175.129 -0.429
RESID 14 (E): CA 54.900 54.900 54.966 -0.066
RESID 14 (E): CB 30.700 30.700 31.530 -0.830
RESID 14 (E): H 8.545 8.545 8.589 -0.044
RESID 15 (A): N 128.800 128.800 128.420 0.380
RESID 15 (A): HA 4.760 4.760 4.678 0.082
RESID 15 (A): C 175.100 175.100 175.194 -0.094
RESID 15 (A): CA 49.700 49.700 51.428 -1.728
RESID 15 (A): CB 23.500 23.500 21.380 2.120
RESID 15 (A): H 9.050 9.050 8.340 0.710
RESID 16 (L): N 121.300 121.300 119.337 1.963
RESID 16 (L): HA 4.710 4.710 4.487 0.223
RESID 16 (L): C 176.600 176.600 176.136 0.464
RESID 16 (L): CA 53.300 53.300 53.815 -0.515
RESID 16 (L): CB 44.000 44.000 42.619 1.381
RESID 16 (L): H 8.530 8.530 8.335 0.195
RESID 17 (E): N 121.300 121.300 119.817 1.483
RESID 17 (E): HA 4.260 4.260 4.028 0.232
RESID 17 (E): C 176.700 176.700 177.722 -1.022
RESID 17 (E): CA 57.900 57.900 57.136 0.764
RESID 17 (E): CB 29.800 29.800 29.425 0.375
RESID 17 (E): H 8.040 8.040 8.258 -0.218
RESID 18 (G): N 116.500 116.500 112.769 3.731
RESID 18 (G): C 174.900 174.900 173.936 0.964
RESID 18 (G): CA 44.900 44.900 44.943 -0.043
RESID 18 (G): H 9.925 9.925 8.659 1.266
RESID 19 (G): N 116.500 116.500 106.878 9.622
RESID 19 (G): C 171.000 171.000 172.532 -1.532
RESID 19 (G): CA 43.600 43.600 43.821 -0.221
RESID 19 (G): H 8.669 8.669 7.596 1.073
RESID 20 (E): N 113.700 113.700 116.451 -2.751
RESID 20 (E): HA 5.336 5.336 4.932 0.404
RESID 20 (E): C 175.600 175.600 174.659 0.941
RESID 20 (E): CA 53.500 53.500 54.343 -0.842
RESID 20 (E): CB 33.600 33.600 32.813 0.787
RESID 20 (E): H 7.760 7.760 8.395 -0.635
RESID 21 (A): N 120.400 120.400 121.979 -1.579
RESID 21 (A): HA 4.491 4.491 4.707 -0.216
RESID 21 (A): C 173.400 173.400 175.348 -1.948
RESID 21 (A): CA 51.100 51.100 51.429 -0.329
RESID 21 (A): CB 25.000 25.000 21.610 3.390
RESID 21 (A): H 8.846 8.846 8.120 0.726
RESID 22 (L): N 123.800 123.800 121.863 1.937
RESID 22 (L): HA 5.236 5.236 5.229 0.007
RESID 22 (L): C 175.000 175.000 176.065 -1.065
RESID 22 (L): CA 53.800 53.800 54.387 -0.587
RESID 22 (L): CB 45.000 45.000 44.025 0.975
RESID 22 (L): H 7.974 7.974 8.251 -0.277
RESID 23 (F): N 124.700 124.700 124.452 0.248
RESID 23 (F): HA 5.430 5.430 4.839 0.591
RESID 23 (F): C 173.200 173.200 175.022 -1.822
RESID 23 (F): CA 57.400 57.400 57.211 0.189
RESID 23 (F): CB 42.600 42.600 40.843 1.757
RESID 23 (F): H 9.272 9.272 8.449 0.823
RESID 24 (E): N 121.500 121.500 125.573 -4.073
RESID 24 (E): HA 5.780 5.780 5.149 0.631
RESID 24 (E): C 175.400 175.400 175.545 -0.145
RESID 24 (E): CA 54.800 54.800 55.270 -0.470
RESID 24 (E): CB 34.300 34.300 31.596 2.704
RESID 24 (E): H 8.612 8.612 8.760 -0.148
RESID 25 (C): N 119.800 119.800 124.829 -5.029
RESID 25 (C): HA 5.035 5.035 4.656 0.379
RESID 25 (C): C 172.400 172.400 172.872 -0.472
RESID 25 (C): CA 55.700 55.700 57.262 -1.562
RESID 25 (C): CB 30.900 30.900 30.313 0.587
RESID 25 (C): H 9.201 9.201 8.432 0.769
RESID 26 (Q): N 121.800 121.800 128.874 -7.074
RESID 26 (Q): HA 5.418 5.418 5.332 0.086
RESID 26 (Q): C 174.700 174.700 174.282 0.418
RESID 26 (Q): CA 54.000 54.000 54.304 -0.304
RESID 26 (Q): CB 32.300 32.300 30.972 1.328
RESID 26 (Q): H 8.705 8.705 8.434 0.271
RESID 27 (L): N 127.800 127.800 123.341 4.459
RESID 27 (L): HA 5.200 5.200 4.967 0.233
RESID 27 (L): C 176.300 176.300 175.455 0.845
RESID 27 (L): CA 53.100 53.100 52.381 0.719
RESID 27 (L): CB 43.900 43.900 44.429 -0.529
RESID 27 (L): H 9.326 9.326 7.984 1.342
RESID 28 (S): N 113.100 113.100 117.667 -4.567
RESID 28 (S): HA 4.276 4.276 4.579 -0.303
RESID 28 (S): C 176.300 176.300 173.101 3.199
RESID 28 (S): CA 60.100 60.100 57.885 2.215
RESID 28 (S): CB 63.500 63.500 62.737 0.763
RESID 28 (S): H 8.834 8.834 8.267 0.567
RESID 29 (Q): N 121.400 121.400 126.387 -4.987
RESID 29 (Q): HA 5.403 5.403 4.942 0.461
RESID 29 (Q): C 172.800 172.800 173.929 -1.129
RESID 29 (Q): CA 52.300 52.300 54.683 -2.383
RESID 29 (Q): CB 29.100 29.100 29.876 -0.776
RESID 29 (Q): H 8.671 8.671 7.981 0.690
RESID 30 (P): HA 3.870 3.870 4.700 -0.830
RESID 30 (P): CA 63.600 63.600 62.906 0.694
RESID 30 (P): CB 32.400 32.400 30.461 1.939
RESID 31 (E): N 121.500 121.500 119.311 2.189
RESID 31 (E): HA 4.456 4.456 4.474 -0.018
RESID 31 (E): C 174.000 174.000 174.588 -0.588
RESID 31 (E): CA 55.600 55.600 55.446 0.154
RESID 31 (E): CB 32.400 32.400 32.933 -0.533
RESID 31 (E): H 7.745 7.745 8.136 -0.391
RESID 32 (V): N 114.400 114.400 122.659 -8.259
RESID 32 (V): HA 4.092 4.092 4.327 -0.235
RESID 32 (V): C 175.700 175.700 175.243 0.457
RESID 32 (V): CA 60.100 60.100 61.947 -1.847
RESID 32 (V): CB 32.400 32.400 32.742 -0.341
RESID 32 (V): H 8.135 8.135 8.591 -0.456
RESID 33 (A): N 125.700 125.700 131.725 -6.025
RESID 33 (A): HA 4.850 4.850 4.426 0.424
RESID 33 (A): C 177.800 177.800 176.416 1.384
RESID 33 (A): CA 53.700 53.700 52.601 1.099
RESID 33 (A): CB 22.300 22.300 20.273 2.027
RESID 33 (A): H 8.727 8.727 8.927 -0.200
RESID 34 (A): N 123.100 123.100 122.313 0.787
RESID 34 (A): HA 4.260 4.260 4.493 -0.233
RESID 34 (A): C 176.500 176.500 174.821 1.679
RESID 34 (A): CA 51.900 51.900 52.223 -0.323
RESID 34 (A): CB 19.300 19.300 19.718 -0.418
RESID 34 (A): H 8.244 8.244 7.971 0.273
RESID 35 (H): HA 4.560 4.560 4.965 -0.405
RESID 35 (H): CA 55.700 55.700 55.151 0.549
RESID 35 (H): CB 32.000 32.000 32.444 -0.444
RESID 36 (T): N 117.700 117.700 120.901 -3.201
RESID 36 (T): HA 4.221 4.221 4.649 -0.428
RESID 36 (T): C 170.500 170.500 172.721 -2.221
RESID 36 (T): CA 62.000 62.000 61.708 0.292
RESID 36 (T): CB 72.600 72.600 70.501 2.099
RESID 36 (T): H 8.244 8.244 8.169 0.075
RESID 37 (W): N 124.900 124.900 129.681 -4.781
RESID 37 (W): HA 5.465 5.465 5.134 0.331
RESID 37 (W): C 176.000 176.000 173.910 2.090
RESID 37 (W): CA 55.700 55.700 55.493 0.207
RESID 37 (W): CB 31.500 31.500 30.739 0.761
RESID 37 (W): H 8.729 8.729 8.913 -0.184
RESID 38 (L): N 120.900 120.900 128.792 -7.892
RESID 38 (L): HA 4.420 4.420 4.714 -0.294
RESID 38 (L): C 176.000 176.000 176.187 -0.187
RESID 38 (L): CA 54.000 54.000 54.095 -0.095
RESID 38 (L): CB 45.800 45.800 42.948 2.852
RESID 38 (L): H 9.631 9.631 8.122 1.509
RESID 39 (L): N 120.200 120.200 122.207 -2.007
RESID 39 (L): HA 4.960 4.960 4.858 0.102
RESID 39 (L): C 178.000 178.000 177.186 0.814
RESID 39 (L): CA 53.400 53.400 54.594 -1.194
RESID 39 (L): CB 39.600 39.600 42.070 -2.470
RESID 39 (L): H 8.465 8.465 8.444 0.021
RESID 40 (D): N 126.400 126.400 118.718 7.682
RESID 40 (D): HA 4.190 4.190 4.497 -0.307
RESID 40 (D): C 175.200 175.200 176.907 -1.707
RESID 40 (D): CA 57.100 57.100 54.318 2.782
RESID 40 (D): CB 39.400 39.400 41.614 -2.214
RESID 40 (D): H 9.825 9.825 8.288 1.537
RESID 41 (D): N 125.700 125.700 121.949 3.751
RESID 41 (D): HA 4.480 4.480 4.553 -0.073
RESID 41 (D): H 7.359 7.359 8.663 -1.304
RESID 42 (E): N 122.700 122.700 119.179 3.521
RESID 42 (E): HA 4.939 4.939 4.733 0.206
RESID 42 (E): C 173.900 173.900 174.089 -0.189
RESID 42 (E): CA 52.900 52.900 53.010 -0.110
RESID 42 (E): CB 31.300 31.300 31.525 -0.225
RESID 42 (E): H 8.107 8.107 8.037 0.070
RESID 43 (P): HA 5.000 5.000 4.293 0.707
RESID 43 (P): CA 62.700 62.700 62.676 0.024
RESID 43 (P): CB 32.000 32.000 32.108 -0.108
RESID 44 (V): N 122.800 122.800 125.897 -3.097
RESID 44 (V): HA 4.161 4.161 4.003 0.158
RESID 44 (V): C 173.700 173.700 174.418 -0.718
RESID 44 (V): CA 61.300 61.300 60.981 0.319
RESID 44 (V): CB 33.600 33.600 30.251 3.349
RESID 44 (V): H 8.416 8.416 8.157 0.259
RESID 45 (R): N 124.800 124.800 126.713 -1.913
RESID 45 (R): HA 4.884 4.884 4.366 0.518
RESID 45 (R): C 174.200 174.200 175.507 -1.307
RESID 45 (R): CA 54.000 54.000 56.859 -2.859
RESID 45 (R): CB 31.500 31.500 31.872 -0.372
RESID 45 (R): H 8.141 8.141 7.901 0.240
RESID 46 (T): N 118.400 118.400 113.310 5.090
RESID 46 (T): HA 4.230 4.230 3.979 0.251
RESID 46 (T): C 174.400 174.400 174.130 0.270
RESID 46 (T): CA 64.200 64.200 64.047 0.153
RESID 46 (T): CB 69.200 69.200 67.660 1.540
RESID 46 (T): H 8.621 8.621 8.023 0.598
RESID 47 (S): N 121.800 121.800 115.990 5.810
RESID 47 (S): HA 4.753 4.753 4.687 0.066
RESID 47 (S): C 174.800 174.800 175.741 -0.941
RESID 47 (S): CA 58.300 58.300 57.209 1.091
RESID 47 (S): CB 64.600 64.600 63.945 0.655
RESID 47 (S): H 9.390 9.390 7.976 1.414
RESID 48 (E): N 119.900 119.900 121.613 -1.713
RESID 48 (E): HA 4.090 4.090 4.011 0.079
RESID 48 (E): C 176.800 176.800 177.671 -0.871
RESID 48 (E): CA 59.700 59.700 59.270 0.430
RESID 48 (E): CB 29.100 29.100 29.514 -0.414
RESID 48 (E): H 9.136 9.136 8.604 0.532
RESID 49 (N): N 113.000 113.000 116.595 -3.595
RESID 49 (N): HA 4.890 4.890 4.501 0.389
RESID 49 (N): C 173.800 173.800 173.681 0.119
RESID 49 (N): CA 52.700 52.700 53.737 -1.037
RESID 49 (N): CB 39.600 39.600 38.709 0.890
RESID 49 (N): H 8.223 8.223 8.079 0.144
RESID 50 (A): N 123.500 123.500 118.839 4.661
RESID 50 (A): HA 5.385 5.385 4.526 0.859
RESID 50 (A): C 175.000 175.000 174.485 0.515
RESID 50 (A): CA 52.000 52.000 52.030 -0.030
RESID 50 (A): CB 21.700 21.700 20.527 1.173
RESID 50 (A): H 7.446 7.446 7.491 -0.045
RESID 51 (E): N 122.200 122.200 122.449 -0.249
RESID 51 (E): HA 4.630 4.630 4.604 0.026
RESID 51 (E): C 174.000 174.000 174.089 -0.089
RESID 51 (E): CA 55.300 55.300 55.963 -0.663
RESID 51 (E): CB 33.100 33.100 33.448 -0.348
RESID 51 (E): H 9.148 9.148 8.073 1.075
RESID 52 (V): N 124.100 124.100 124.469 -0.369
RESID 52 (V): HA 4.560 4.560 4.133 0.427
RESID 52 (V): C 176.000 176.000 175.595 0.405
RESID 52 (V): CA 61.400 61.400 61.297 0.103
RESID 52 (V): CB 33.300 33.300 32.376 0.924
RESID 52 (V): H 7.990 7.990 8.452 -0.462
RESID 53 (V): N 123.600 123.600 119.356 4.244
RESID 53 (V): HA 4.560 4.560 4.413 0.147
RESID 53 (V): C 174.700 174.700 173.026 1.674
RESID 53 (V): CA 60.300 60.300 60.066 0.234
RESID 53 (V): CB 36.800 36.800 34.933 1.867
RESID 53 (V): H 8.972 8.972 8.455 0.517
RESID 54 (F): N 119.000 119.000 118.202 0.798
RESID 54 (F): HA 5.238 5.238 4.836 0.402
RESID 54 (F): C 173.200 173.200 172.810 0.390
RESID 54 (F): CA 55.900 55.900 56.583 -0.683
RESID 54 (F): CB 40.900 40.900 41.683 -0.783
RESID 54 (F): H 7.507 7.507 7.318 0.189
RESID 55 (F): N 117.400 117.400 118.059 -0.659
RESID 55 (F): HA 5.008 5.008 4.772 0.236
RESID 55 (F): C 176.600 176.600 175.208 1.392
RESID 55 (F): CA 56.800 56.800 56.736 0.064
RESID 55 (F): CB 43.800 43.800 41.295 2.505
RESID 55 (F): H 9.279 9.279 7.914 1.365
RESID 56 (E): N 120.300 120.300 118.818 1.482
RESID 56 (E): HA 3.959 3.959 4.003 -0.044
RESID 56 (E): C 177.300 177.300 175.689 1.611
RESID 56 (E): CA 56.000 56.000 57.886 -1.886
RESID 56 (E): CB 27.400 27.400 27.703 -0.303
RESID 56 (E): H 9.731 9.731 9.120 0.611
RESID 57 (N): N 111.600 111.600 113.210 -1.610
RESID 57 (N): HA 4.296 4.296 4.536 -0.240
RESID 57 (N): C 173.300 173.300 175.452 -2.152
RESID 57 (N): CA 54.300 54.300 53.803 0.496
RESID 57 (N): CB 37.600 37.600 37.355 0.244
RESID 57 (N): H 9.146 9.146 8.671 0.475
RESID 58 (G): N 103.500 103.500 102.862 0.638
RESID 58 (G): CA 45.000 45.000 45.282 -0.282
RESID 58 (G): H 7.356 7.356 8.251 -0.895
RESID 59 (L): N 119.800 119.800 117.876 1.924
RESID 59 (L): HA 4.299 4.299 4.222 0.077
RESID 59 (L): C 175.600 175.600 176.280 -0.680
RESID 59 (L): CA 56.600 56.600 55.697 0.903
RESID 59 (L): CB 43.500 43.500 42.545 0.955
RESID 59 (L): H 7.341 7.341 7.105 0.236
RESID 60 (R): N 116.700 116.700 117.552 -0.852
RESID 60 (R): HA 5.211 5.211 4.970 0.241
RESID 60 (R): C 173.700 173.700 174.574 -0.874
RESID 60 (R): CA 54.800 54.800 54.387 0.413
RESID 60 (R): CB 33.900 33.900 31.344 2.556
RESID 60 (R): H 7.188 7.188 7.172 0.016
RESID 61 (H): N 126.500 126.500 123.206 3.294
RESID 61 (H): HA 4.840 4.840 4.724 0.116
RESID 61 (H): C 173.600 173.600 173.826 -0.226
RESID 61 (H): CA 56.800 56.800 57.176 -0.376
RESID 61 (H): CB 35.900 35.900 30.335 5.565
RESID 61 (H): H 8.824 8.824 8.198 0.626
RESID 62 (L): N 124.100 124.100 127.570 -3.470
RESID 62 (L): HA 5.630 5.630 5.338 0.292
RESID 62 (L): C 173.200 173.200 174.194 -0.994
RESID 62 (L): CA 55.000 55.000 53.259 1.741
RESID 62 (L): CB 47.000 47.000 45.660 1.339
RESID 62 (L): H 9.040 9.040 8.476 0.564
RESID 63 (L): N 124.200 124.200 128.209 -4.009
RESID 63 (L): HA 4.521 4.521 4.795 -0.274
RESID 63 (L): C 173.600 173.600 174.174 -0.574
RESID 63 (L): CA 52.800 52.800 53.532 -0.732
RESID 63 (L): CB 42.700 42.700 44.771 -2.071
RESID 63 (L): H 8.350 8.350 8.224 0.126
RESID 64 (L): N 128.100 128.100 128.479 -0.379
RESID 64 (L): HA 5.200 5.200 5.578 -0.378
RESID 64 (L): C 175.400 175.400 174.799 0.601
RESID 64 (L): CA 53.500 53.500 53.336 0.164
RESID 64 (L): CB 44.700 44.700 44.936 -0.236
RESID 64 (L): H 8.765 8.765 7.844 0.921
RESID 65 (L): N 125.700 125.700 125.987 -0.287
RESID 65 (L): HA 5.110 5.110 4.759 0.351
RESID 65 (L): C 175.900 175.900 176.515 -0.615
RESID 65 (L): CA 53.100 53.100 53.541 -0.441
RESID 65 (L): CB 45.100 45.100 45.144 -0.044
RESID 65 (L): H 9.023 9.023 8.183 0.840
RESID 66 (K): N 118.000 118.000 117.378 0.622
RESID 66 (K): HA 4.777 4.777 4.597 0.180
RESID 66 (K): C 174.700 174.700 175.202 -0.502
RESID 66 (K): CA 54.700 54.700 55.128 -0.428
RESID 66 (K): CB 36.700 36.700 35.665 1.035
RESID 66 (K): H 8.175 8.175 8.078 0.097
RESID 67 (N): N 115.900 115.900 117.994 -2.094
RESID 67 (N): HA 4.006 4.006 4.338 -0.332
RESID 67 (N): C 176.200 176.200 175.281 0.919
RESID 67 (N): CA 53.900 53.900 53.696 0.204
RESID 67 (N): CB 36.700 36.700 37.427 -0.727
RESID 67 (N): H 8.667 8.667 8.697 -0.030
RESID 68 (L): N 115.500 115.500 119.515 -4.015
RESID 68 (L): HA 4.020 4.020 4.155 -0.135
RESID 68 (L): C 177.700 177.700 177.013 0.687
RESID 68 (L): CA 56.400 56.400 55.642 0.758
RESID 68 (L): CB 43.700 43.700 41.150 2.550
RESID 68 (L): H 7.794 7.794 7.779 0.015
RESID 69 (R): N 122.400 122.400 124.701 -2.301
RESID 69 (R): HA 4.790 4.790 4.662 0.128
RESID 69 (R): C 175.100 175.100 175.612 -0.512
RESID 69 (R): CA 53.100 53.100 53.175 -0.076
RESID 69 (R): CB 30.500 30.500 28.797 1.703
RESID 69 (R): H 9.456 9.456 8.099 1.357
RESID 70 (P): HA 4.173 4.173 4.215 -0.042
RESID 70 (P): C 178.300 178.300 178.852 -0.552
RESID 70 (P): CA 66.000 66.000 65.608 0.392
RESID 70 (P): CB 31.600 31.600 31.977 -0.377
RESID 71 (Q): N 114.200 114.200 118.161 -3.961
RESID 71 (Q): HA 4.263 4.263 4.071 0.192
RESID 71 (Q): C 175.400 175.400 177.220 -1.820
RESID 71 (Q): CA 57.400 57.400 58.265 -0.865
RESID 71 (Q): CB 28.000 28.000 27.886 0.114
RESID 71 (Q): H 8.810 8.810 8.534 0.276
RESID 72 (D): N 120.500 120.500 117.337 3.163
RESID 72 (D): HA 5.012 5.012 4.322 0.690
RESID 72 (D): C 175.300 175.300 176.658 -1.358
RESID 72 (D): CA 55.500 55.500 55.599 -0.099
RESID 72 (D): CB 41.500 41.500 39.922 1.578
RESID 72 (D): H 8.354 8.354 7.911 0.443
RESID 73 (S): N 114.500 114.500 116.268 -1.768
RESID 73 (S): HA 4.842 4.842 4.163 0.679
RESID 73 (S): C 175.400 175.400 174.444 0.956
RESID 73 (S): CA 60.900 60.900 59.455 1.445
RESID 73 (S): CB 64.000 64.000 62.894 1.106
RESID 73 (S): H 7.385 7.385 7.884 -0.499
RESID 74 (C): N 119.400 119.400 120.413 -1.013
RESID 74 (C): HA 4.984 4.984 4.771 0.213
RESID 74 (C): C 172.000 172.000 172.991 -0.991
RESID 74 (C): CA 57.100 57.100 56.115 0.985
RESID 74 (C): CB 29.600 29.600 30.194 -0.594
RESID 74 (C): H 8.633 8.633 8.000 0.633
RESID 75 (R): N 122.700 122.700 121.204 1.496
RESID 75 (R): HA 4.264 4.264 4.419 -0.155
RESID 75 (R): C 175.700 175.700 174.872 0.828
RESID 75 (R): CA 56.100 56.100 55.306 0.794
RESID 75 (R): CB 30.300 30.300 31.324 -1.024
RESID 75 (R): H 7.987 7.987 8.421 -0.434
RESID 76 (V): N 132.600 132.600 127.015 5.585
RESID 76 (V): HA 4.650 4.650 4.327 0.323
RESID 76 (V): C 175.000 175.000 174.097 0.903
RESID 76 (V): CA 61.900 61.900 61.627 0.273
RESID 76 (V): CB 33.600 33.600 32.414 1.186
RESID 76 (V): H 9.191 9.191 7.979 1.212
RESID 77 (T): N 122.300 122.300 124.025 -1.725
RESID 77 (T): HA 4.980 4.980 4.660 0.320
RESID 77 (T): C 171.700 171.700 172.643 -0.943
RESID 77 (T): CA 61.600 61.600 61.543 0.057
RESID 77 (T): CB 72.300 72.300 70.906 1.394
RESID 77 (T): H 8.962 8.962 8.577 0.385
RESID 78 (F): N 127.400 127.400 128.534 -1.134
RESID 78 (F): HA 4.490 4.490 4.464 0.026
RESID 78 (F): C 172.200 172.200 172.282 -0.082
RESID 78 (F): CA 56.800 56.800 55.835 0.965
RESID 78 (F): CB 40.400 40.400 42.205 -1.805
RESID 78 (F): H 8.905 8.905 8.587 0.318
RESID 79 (L): N 126.800 126.800 130.159 -3.359
RESID 79 (L): HA 4.814 4.814 4.516 0.298
RESID 79 (L): C 174.800 174.800 173.610 1.190
RESID 79 (L): CA 53.000 53.000 53.097 -0.097
RESID 79 (L): CB 46.100 46.100 43.910 2.190
RESID 79 (L): H 7.906 7.906 7.919 -0.013
RESID 80 (A): N 122.500 122.500 128.492 -5.992
RESID 80 (A): HA 4.108 4.108 4.188 -0.080
RESID 80 (A): C 176.900 176.900 176.913 -0.013
RESID 80 (A): CA 51.600 51.600 49.522 2.078
RESID 80 (A): CB 19.800 19.800 19.208 0.592
RESID 80 (A): H 7.921 7.921 7.269 0.652
RESID 81 (G): N 115.800 115.800 112.965 2.835
RESID 81 (G): C 174.500 174.500 174.441 0.059
RESID 81 (G): CA 47.300 47.300 44.977 2.323
RESID 81 (G): H 8.849 8.849 7.793 1.056
RESID 82 (D): N 126.400 126.400 120.958 5.442
RESID 82 (D): HA 4.450 4.450 4.349 0.101
RESID 82 (D): C 175.700 175.700 175.073 0.627
RESID 82 (D): CA 54.200 54.200 55.316 -1.116
RESID 82 (D): CB 40.800 40.800 40.461 0.339
RESID 82 (D): H 8.657 8.657 8.438 0.219
RESID 83 (M): N 121.900 121.900 118.278 3.622
RESID 83 (M): HA 4.405 4.405 4.589 -0.184
RESID 83 (M): C 174.400 174.400 174.115 0.285
RESID 83 (M): CA 55.700 55.700 54.447 1.253
RESID 83 (M): CB 34.100 34.100 35.924 -1.824
RESID 83 (M): H 8.087 8.087 7.656 0.431
RESID 84 (V): N 121.700 121.700 123.652 -1.952
RESID 84 (V): HA 5.010 5.010 4.802 0.208
RESID 84 (V): C 174.500 174.500 175.042 -0.542
RESID 84 (V): CA 60.400 60.400 59.721 0.680
RESID 84 (V): CB 35.300 35.300 34.369 0.931
RESID 84 (V): H 8.113 8.113 8.443 -0.330
RESID 85 (T): N 122.800 122.800 120.287 2.513
RESID 85 (T): HA 4.361 4.361 4.692 -0.331
RESID 85 (T): C 170.800 170.800 173.220 -2.420
RESID 85 (T): CA 60.600 60.600 61.033 -0.433
RESID 85 (T): CB 69.300 69.300 71.269 -1.969
RESID 85 (T): H 8.728 8.728 8.522 0.206
RESID 86 (S): N 121.300 121.300 121.219 0.081
RESID 86 (S): HA 5.853 5.853 5.125 0.728
RESID 86 (S): C 172.400 172.400 172.869 -0.469
RESID 86 (S): CA 56.900 56.900 57.300 -0.400
RESID 86 (S): CB 67.200 67.200 65.088 2.112
RESID 86 (S): H 8.229 8.229 8.398 -0.169
RESID 87 (A): N 124.800 124.800 129.165 -4.365
RESID 87 (A): HA 4.530 4.530 4.666 -0.136
RESID 87 (A): C 174.100 174.100 175.434 -1.334
RESID 87 (A): CA 51.700 51.700 51.157 0.543
RESID 87 (A): CB 22.500 22.500 22.240 0.260
RESID 87 (A): H 9.240 9.240 8.086 1.154
RESID 88 (F): N 116.500 116.500 118.843 -2.343
RESID 88 (F): HA 5.170 5.170 4.526 0.644
RESID 88 (F): C 174.700 174.700 175.536 -0.836
RESID 88 (F): CA 58.500 58.500 58.762 -0.262
RESID 88 (F): CB 41.800 41.800 40.039 1.761
RESID 88 (F): H 8.878 8.878 8.567 0.311
RESID 89 (L): N 124.700 124.700 122.020 2.680
RESID 89 (L): HA 5.449 5.449 4.910 0.539
RESID 89 (L): C 176.100 176.100 176.051 0.049
RESID 89 (L): CA 53.700 53.700 53.957 -0.257
RESID 89 (L): CB 44.600 44.600 43.673 0.927
RESID 89 (L): H 9.306 9.306 8.423 0.883
RESID 90 (T): N 124.000 124.000 123.251 0.749
RESID 90 (T): HA 4.053 4.053 4.649 -0.596
RESID 90 (T): C 172.300 172.300 172.634 -0.334
RESID 90 (T): CA 61.900 61.900 61.844 0.056
RESID 90 (T): CB 70.700 70.700 71.197 -0.497
RESID 90 (T): H 8.993 8.993 8.525 0.468
RESID 91 (V): N 126.500 126.500 124.792 1.708
RESID 91 (V): HA 4.500 4.500 4.799 -0.299
RESID 91 (V): C 175.300 175.300 175.626 -0.326
RESID 91 (V): CA 60.200 60.200 60.867 -0.667
RESID 91 (V): CB 42.500 42.500 35.391 7.109
RESID 91 (V): H 8.553 8.553 8.597 -0.044
RESID 92 (R): N 127.000 127.000 126.904 0.096
RESID 92 (R): HA 4.440 4.440 4.456 -0.016
RESID 92 (R): C 175.800 175.800 175.823 -0.023
RESID 92 (R): CA 54.900 54.900 56.448 -1.548
RESID 92 (R): CB 31.900 31.900 31.435 0.465
RESID 92 (R): H 8.712 8.712 8.147 0.565
RESID 93 (G): N 110.400 110.400 105.893 4.507
RESID 93 (G): C 173.600 173.600 173.519 0.081
RESID 93 (G): CA 44.900 44.900 44.249 0.651
RESID 93 (G): H 8.665 8.665 8.150 0.515
RESID 95 (L): HA 3.998 3.998 4.414 -0.416
RESID 95 (L): C 176.600 176.600 177.798 -1.198
RESID 95 (L): CA 53.500 53.500 54.839 -1.339
RESID 95 (L): CB 44.000 44.000 42.688 1.312
RESID 96 (E): N 121.300 121.300 120.634 0.666
RESID 96 (E): HA 4.263 4.263 4.095 0.168
RESID 96 (E): C 176.700 176.700 175.849 0.851
RESID 96 (E): CA 57.900 57.900 57.225 0.675
RESID 96 (E): CB 29.800 29.800 29.968 -0.168
RESID 96 (E): H 8.040 8.040 8.734 -0.694
RESID 97 (H): N 119.900 119.900 115.573 4.327
RESID 97 (H): HA 4.033 4.033 4.846 -0.813
RESID 97 (H): C 175.300 175.300 174.172 1.128
RESID 97 (H): CA 56.700 56.700 55.479 1.221
RESID 97 (H): CB 31.100 31.100 32.093 -0.993
RESID 97 (H): H 8.127 8.127 7.695 0.432
N HA C CA CB H
RESID 3 (K): 2.296 -0.246 2.208 -0.003 -2.042 0.454
RESID 4 (N): 0.012 -1.099 0.387 -0.503 -2.997 0.177
RESID 5 (T): -5.252 0.016 -1.548 -1.554 1.269 0.633
RESID 6 (V): -5.883 0.124 -2.954 -0.797 -1.159 -0.331
RESID 7 (V): 1.453 -0.292 1.230 0.582 -0.663 0.440
RESID 8 (R): -0.308 0.019 -0.118 1.220 -0.295 -0.042
RESID 9 (G): 1.205 ----- -0.427 -0.088 ----- 0.283
RESID 10 (L): -4.479 -0.080 0.321 0.000 0.663 -0.448
RESID 11 (E): 1.513 0.178 0.212 -0.268 0.378 0.094
RESID 12 (N): 0.342 0.182 0.806 0.535 -0.110 0.310
RESID 13 (V): -0.904 0.001 -0.152 0.479 0.852 0.508
RESID 14 (E): 0.457 0.166 -0.429 -0.066 -0.830 -0.044
RESID 15 (A): 0.380 0.082 -0.094 -1.728 2.120 0.710
RESID 16 (L): 1.963 0.223 0.464 -0.515 1.381 0.195
RESID 17 (E): 1.483 0.232 -1.022 0.764 0.375 -0.218
RESID 18 (G): 3.731 ----- 0.964 -0.043 ----- 1.266
RESID 19 (G): 9.622 ----- -1.532 -0.221 ----- 1.073
RESID 20 (E): -2.751 0.404 0.941 -0.842 0.787 -0.635
RESID 21 (A): -1.579 -0.216 -1.948 -0.329 3.390 0.726
RESID 22 (L): 1.937 0.007 -1.065 -0.587 0.975 -0.277
RESID 23 (F): 0.248 0.591 -1.822 0.189 1.757 0.823
RESID 24 (E): -4.073 0.631 -0.145 -0.470 2.704 -0.148
RESID 25 (C): -5.029 0.379 -0.472 -1.562 0.587 0.769
RESID 26 (Q): -7.074 0.086 0.418 -0.304 1.328 0.271
RESID 27 (L): 4.459 0.233 0.845 0.719 -0.529 1.342
RESID 28 (S): -4.567 -0.303 3.199 2.215 0.763 0.567
RESID 29 (Q): -4.987 0.461 -1.129 -2.383 -0.776 0.690
RESID 30 (P): ----- -0.830 ----- 0.694 1.939 -----
RESID 31 (E): 2.189 -0.018 -0.588 0.154 -0.533 -0.391
RESID 32 (V): -8.259 -0.235 0.457 -1.847 -0.341 -0.456
RESID 33 (A): -6.025 0.424 1.384 1.099 2.027 -0.200
RESID 34 (A): 0.787 -0.233 1.679 -0.323 -0.418 0.273
RESID 35 (H): ----- -0.405 ----- 0.549 -0.444 -----
RESID 36 (T): -3.201 -0.428 -2.221 0.292 2.099 0.075
RESID 37 (W): -4.781 0.331 2.090 0.207 0.761 -0.184
RESID 38 (L): -7.892 -0.294 -0.187 -0.095 2.852 1.509
RESID 39 (L): -2.007 0.102 0.814 -1.194 -2.470 0.021
RESID 40 (D): 7.682 -0.307 -1.707 2.782 -2.214 1.537
RESID 41 (D): 3.751 -0.073 ----- ----- ----- -1.304
RESID 42 (E): 3.521 0.206 -0.189 -0.110 -0.225 0.070
RESID 43 (P): ----- 0.707 ----- 0.024 -0.108 -----
RESID 44 (V): -3.097 0.158 -0.718 0.319 3.349 0.259
RESID 45 (R): -1.913 0.518 -1.307 -2.859 -0.372 0.240
RESID 46 (T): 5.090 0.251 0.270 0.153 1.540 0.598
RESID 47 (S): 5.810 0.066 -0.941 1.091 0.655 1.414
RESID 48 (E): -1.713 0.079 -0.871 0.430 -0.414 0.532
RESID 49 (N): -3.595 0.389 0.119 -1.037 0.890 0.144
RESID 50 (A): 4.661 0.859 0.515 -0.030 1.173 -0.045
RESID 51 (E): -0.249 0.026 -0.089 -0.663 -0.348 1.075
RESID 52 (V): -0.369 0.427 0.405 0.103 0.924 -0.462
RESID 53 (V): 4.244 0.147 1.674 0.234 1.867 0.517
RESID 54 (F): 0.798 0.402 0.390 -0.683 -0.783 0.189
RESID 55 (F): -0.659 0.236 1.392 0.064 2.505 1.365
RESID 56 (E): 1.482 -0.044 1.611 -1.886 -0.303 0.611
RESID 57 (N): -1.610 -0.240 -2.152 0.496 0.244 0.475
RESID 58 (G): 0.638 ----- ----- -0.282 ----- -0.895
RESID 59 (L): 1.924 0.077 -0.680 0.903 0.955 0.236
RESID 60 (R): -0.852 0.241 -0.874 0.413 2.556 0.016
RESID 61 (H): 3.294 0.116 -0.226 -0.376 5.565 0.626
RESID 62 (L): -3.470 0.292 -0.994 1.741 1.339 0.564
RESID 63 (L): -4.009 -0.274 -0.574 -0.732 -2.071 0.126
RESID 64 (L): -0.379 -0.378 0.601 0.164 -0.236 0.921
RESID 65 (L): -0.287 0.351 -0.615 -0.441 -0.044 0.840
RESID 66 (K): 0.622 0.180 -0.502 -0.428 1.035 0.097
RESID 67 (N): -2.094 -0.332 0.919 0.204 -0.727 -0.030
RESID 68 (L): -4.015 -0.135 0.687 0.758 2.550 0.015
RESID 69 (R): -2.301 0.128 -0.512 -0.076 1.703 1.357
RESID 70 (P): ----- -0.042 -0.552 0.392 -0.377 -----
RESID 71 (Q): -3.961 0.192 -1.820 -0.865 0.114 0.276
RESID 72 (D): 3.163 0.690 -1.358 -0.099 1.578 0.443
RESID 73 (S): -1.768 0.679 0.956 1.445 1.106 -0.499
RESID 74 (C): -1.013 0.213 -0.991 0.985 -0.594 0.633
RESID 75 (R): 1.496 -0.155 0.828 0.794 -1.024 -0.434
RESID 76 (V): 5.585 0.323 0.903 0.273 1.186 1.212
RESID 77 (T): -1.725 0.320 -0.943 0.057 1.394 0.385
RESID 78 (F): -1.134 0.026 -0.082 0.965 -1.805 0.318
RESID 79 (L): -3.359 0.298 1.190 -0.097 2.190 -0.013
RESID 80 (A): -5.992 -0.080 -0.013 2.078 0.592 0.652
RESID 81 (G): 2.835 ----- 0.059 2.323 ----- 1.056
RESID 82 (D): 5.442 0.101 0.627 -1.116 0.339 0.219
RESID 83 (M): 3.622 -0.184 0.285 1.253 -1.824 0.431
RESID 84 (V): -1.952 0.208 -0.542 0.680 0.931 -0.330
RESID 85 (T): 2.513 -0.331 -2.420 -0.433 -1.969 0.206
RESID 86 (S): 0.081 0.728 -0.469 -0.400 2.112 -0.169
RESID 87 (A): -4.365 -0.136 -1.334 0.543 0.260 1.154
RESID 88 (F): -2.343 0.644 -0.836 -0.262 1.761 0.311
RESID 89 (L): 2.680 0.539 0.049 -0.257 0.927 0.883
RESID 90 (T): 0.749 -0.596 -0.334 0.056 -0.497 0.468
RESID 91 (V): 1.708 -0.299 -0.326 -0.667 7.109 -0.044
RESID 92 (R): 0.096 -0.016 -0.023 -1.548 0.465 0.565
RESID 93 (G): 4.507 ----- 0.081 0.651 ----- 0.515
RESID 95 (L): ----- -0.416 -1.198 -1.339 1.312 -----
RESID 96 (E): 0.666 0.168 0.851 0.675 -0.168 -0.694
RESID 97 (H): 4.327 -0.813 1.128 1.221 -0.993 0.432
DATA CS_STAT_INFO N RMS: 3.543 ppm Count: 90 Average Difference: 0.214 +/- 3.556 ppm
DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 101 Average Difference: -0.091 +/- 0.381 ppm
DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 90 Average Difference: 0.097 +/- 1.112 ppm
DATA CS_STAT_INFO CA RMS: 0.966 ppm Count: 94 Average Difference: -0.010 +/- 0.971 ppm
DATA CS_STAT_INFO CB RMS: 1.708 ppm Count: 88 Average Difference: -0.565 +/- 1.621 ppm
DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 90 Average Difference: -0.319 +/- 0.561 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 124.237 1.863
RESID 2 (A): HA 4.374 4.374 4.365 0.009
RESID 2 (A): C 177.500 177.500 175.812 1.688
RESID 2 (A): CA 52.400 52.400 52.978 -0.578
RESID 2 (A): CB 19.200 19.200 20.584 -1.384
RESID 2 (A): H 8.204 8.204 8.344 -0.140
RESID 3 (K): N 121.500 121.500 119.299 2.201
RESID 3 (K): HA 4.250 4.250 4.476 -0.226
RESID 3 (K): C 176.100 176.100 173.765 2.335
RESID 3 (K): CA 56.200 56.200 56.531 -0.331
RESID 3 (K): CB 32.800 32.800 34.951 -2.151
RESID 3 (K): H 8.364 8.364 7.912 0.452
RESID 4 (N): N 122.700 122.700 122.734 -0.034
RESID 4 (N): HA 4.554 4.554 5.614 -1.060
RESID 4 (N): C 174.600 174.600 174.252 0.348
RESID 4 (N): CA 51.900 51.900 51.861 0.039
RESID 4 (N): CB 38.300 38.300 41.100 -2.800
RESID 4 (N): H 8.534 8.534 8.306 0.228
RESID 5 (T): N 113.900 113.900 119.153 -5.253
RESID 5 (T): HA 4.463 4.463 4.546 -0.083
RESID 5 (T): C 172.200 172.200 173.486 -1.286
RESID 5 (T): CA 60.400 60.400 61.655 -1.255
RESID 5 (T): CB 72.700 72.700 71.028 1.673
RESID 5 (T): H 8.886 8.886 8.370 0.516
RESID 6 (V): N 121.100 121.100 127.827 -6.727
RESID 6 (V): HA 3.980 3.980 3.891 0.089
RESID 6 (V): C 172.200 172.200 175.335 -3.135
RESID 6 (V): CA 62.500 62.500 62.528 -0.028
RESID 6 (V): CB 31.400 31.400 32.568 -1.168
RESID 6 (V): H 8.428 8.428 8.767 -0.339
RESID 7 (V): N 129.400 129.400 128.337 1.063
RESID 7 (V): HA 3.980 3.980 4.135 -0.155
RESID 7 (V): C 176.500 176.500 175.695 0.805
RESID 7 (V): CA 64.400 64.400 64.161 0.239
RESID 7 (V): CB 32.300 32.300 32.619 -0.319
RESID 7 (V): H 8.860 8.860 8.631 0.229
RESID 8 (R): N 120.500 120.500 119.352 1.148
RESID 8 (R): HA 4.558 4.558 4.551 0.007
RESID 8 (R): C 174.800 174.800 174.827 -0.027
RESID 8 (R): CA 56.300 56.300 55.291 1.009
RESID 8 (R): CB 32.500 32.500 33.033 -0.533
RESID 8 (R): H 7.724 7.724 7.483 0.241
RESID 9 (G): N 112.800 112.800 108.810 3.990
RESID 9 (G): C 173.300 173.300 173.749 -0.449
RESID 9 (G): CA 43.800 43.800 43.859 -0.059
RESID 9 (G): H 8.727 8.727 8.540 0.187
RESID 10 (L): N 115.400 115.400 121.081 -5.681
RESID 10 (L): HA 4.460 4.460 4.520 -0.060
RESID 10 (L): C 177.000 177.000 176.589 0.411
RESID 10 (L): CA 55.100 55.100 55.363 -0.263
RESID 10 (L): CB 43.500 43.500 43.111 0.389
RESID 10 (L): H 7.851 7.851 7.828 0.023
RESID 11 (E): N 120.400 120.400 119.183 1.217
RESID 11 (E): HA 4.726 4.726 4.608 0.118
RESID 11 (E): C 175.100 175.100 175.858 -0.758
RESID 11 (E): CA 54.200 54.200 54.803 -0.603
RESID 11 (E): CB 32.700 32.700 33.520 -0.820
RESID 11 (E): H 8.507 8.507 8.715 -0.208
RESID 12 (N): N 118.600 118.600 118.465 0.135
RESID 12 (N): HA 5.113 5.113 4.997 0.116
RESID 12 (N): C 176.100 176.100 175.065 1.035
RESID 12 (N): CA 53.800 53.800 53.197 0.604
RESID 12 (N): CB 38.700 38.700 39.060 -0.360
RESID 12 (N): H 8.770 8.770 8.479 0.291
RESID 13 (V): N 120.300 120.300 120.766 -0.466
RESID 13 (V): HA 4.253 4.253 4.224 0.029
RESID 13 (V): C 174.200 174.200 174.236 -0.036
RESID 13 (V): CA 62.200 62.200 61.828 0.372
RESID 13 (V): CB 36.200 36.200 35.550 0.650
RESID 13 (V): H 8.583 8.583 7.966 0.617
RESID 14 (E): N 128.100 128.100 127.475 0.625
RESID 14 (E): HA 5.250 5.250 4.986 0.264
RESID 14 (E): C 174.700 174.700 175.058 -0.358
RESID 14 (E): CA 54.900 54.900 55.262 -0.362
RESID 14 (E): CB 30.700 30.700 31.454 -0.754
RESID 14 (E): H 8.545 8.545 8.598 -0.053
RESID 15 (A): N 128.800 128.800 128.473 0.327
RESID 15 (A): HA 4.760 4.760 4.693 0.067
RESID 15 (A): C 175.100 175.100 174.988 0.112
RESID 15 (A): CA 49.700 49.700 51.435 -1.735
RESID 15 (A): CB 23.500 23.500 21.725 1.775
RESID 15 (A): H 9.050 9.050 8.421 0.629
RESID 16 (L): N 121.300 121.300 118.604 2.696
RESID 16 (L): HA 4.710 4.710 4.957 -0.247
RESID 16 (L): C 176.600 176.600 176.193 0.407
RESID 16 (L): CA 53.300 53.300 53.869 -0.569
RESID 16 (L): CB 44.000 44.000 43.205 0.795
RESID 16 (L): H 8.530 8.530 8.451 0.079
RESID 17 (E): N 121.300 121.300 120.158 1.142
RESID 17 (E): HA 4.260 4.260 4.027 0.233
RESID 17 (E): C 176.700 176.700 177.035 -0.335
RESID 17 (E): CA 57.900 57.900 57.242 0.658
RESID 17 (E): CB 29.800 29.800 29.403 0.397
RESID 17 (E): H 8.040 8.040 8.167 -0.127
RESID 18 (G): N 116.500 116.500 113.187 3.313
RESID 18 (G): C 174.900 174.900 174.206 0.694
RESID 18 (G): CA 44.900 44.900 44.853 0.047
RESID 18 (G): H 9.925 9.925 8.554 1.371
RESID 19 (G): N 116.500 116.500 107.765 8.735
RESID 19 (G): C 171.000 171.000 172.448 -1.448
RESID 19 (G): CA 43.600 43.600 43.856 -0.256
RESID 19 (G): H 8.669 8.669 7.647 1.022
RESID 20 (E): N 113.700 113.700 118.505 -4.805
RESID 20 (E): HA 5.336 5.336 4.507 0.829
RESID 20 (E): C 175.600 175.600 174.961 0.639
RESID 20 (E): CA 53.500 53.500 54.801 -1.301
RESID 20 (E): CB 33.600 33.600 32.433 1.167
RESID 20 (E): H 7.760 7.760 8.472 -0.712
RESID 21 (A): N 120.400 120.400 126.094 -5.694
RESID 21 (A): HA 4.491 4.491 4.741 -0.250
RESID 21 (A): C 173.400 173.400 175.143 -1.743
RESID 21 (A): CA 51.100 51.100 51.653 -0.553
RESID 21 (A): CB 25.000 25.000 21.899 3.101
RESID 21 (A): H 8.846 8.846 8.307 0.539
RESID 22 (L): N 123.800 123.800 121.193 2.607
RESID 22 (L): HA 5.236 5.236 5.246 -0.010
RESID 22 (L): C 175.000 175.000 176.098 -1.098
RESID 22 (L): CA 53.800 53.800 54.705 -0.905
RESID 22 (L): CB 45.000 45.000 45.014 -0.014
RESID 22 (L): H 7.974 7.974 8.294 -0.320
RESID 23 (F): N 124.700 124.700 124.452 0.248
RESID 23 (F): HA 5.430 5.430 4.873 0.557
RESID 23 (F): C 173.200 173.200 174.857 -1.657
RESID 23 (F): CA 57.400 57.400 57.365 0.035
RESID 23 (F): CB 42.600 42.600 40.750 1.850
RESID 23 (F): H 9.272 9.272 8.619 0.653
RESID 24 (E): N 121.500 121.500 124.984 -3.484
RESID 24 (E): HA 5.780 5.780 5.668 0.112
RESID 24 (E): C 175.400 175.400 175.406 -0.006
RESID 24 (E): CA 54.800 54.800 54.545 0.255
RESID 24 (E): CB 34.300 34.300 33.259 1.041
RESID 24 (E): H 8.612 8.612 8.571 0.041
RESID 25 (C): N 119.800 119.800 118.340 1.460
RESID 25 (C): HA 5.035 5.035 4.768 0.267
RESID 25 (C): C 172.400 172.400 173.542 -1.142
RESID 25 (C): CA 55.700 55.700 57.274 -1.574
RESID 25 (C): CB 30.900 30.900 32.467 -1.567
RESID 25 (C): H 9.201 9.201 8.470 0.731
RESID 26 (Q): N 121.800 121.800 120.761 1.039
RESID 26 (Q): HA 5.418 5.418 4.681 0.737
RESID 26 (Q): C 174.700 174.700 174.411 0.289
RESID 26 (Q): CA 54.000 54.000 54.499 -0.499
RESID 26 (Q): CB 32.300 32.300 28.650 3.650
RESID 26 (Q): H 8.705 8.705 8.802 -0.097
RESID 27 (L): N 127.800 127.800 127.091 0.709
RESID 27 (L): HA 5.200 5.200 4.762 0.438
RESID 27 (L): C 176.300 176.300 174.371 1.929
RESID 27 (L): CA 53.100 53.100 53.601 -0.501
RESID 27 (L): CB 43.900 43.900 45.074 -1.174
RESID 27 (L): H 9.326 9.326 8.019 1.307
RESID 28 (S): N 113.100 113.100 120.435 -7.335
RESID 28 (S): HA 4.276 4.276 4.688 -0.412
RESID 28 (S): C 176.300 176.300 172.808 3.492
RESID 28 (S): CA 60.100 60.100 57.688 2.413
RESID 28 (S): CB 63.500 63.500 63.136 0.364
RESID 28 (S): H 8.834 8.834 8.296 0.538
RESID 29 (Q): N 121.400 121.400 127.246 -5.846
RESID 29 (Q): HA 5.403 5.403 4.805 0.598
RESID 29 (Q): C 172.800 172.800 173.603 -0.803
RESID 29 (Q): CA 52.300 52.300 54.251 -1.951
RESID 29 (Q): CB 29.100 29.100 29.985 -0.885
RESID 29 (Q): H 8.671 8.671 8.136 0.535
RESID 30 (P): HA 3.870 3.870 4.486 -0.616
RESID 30 (P): CA 63.600 63.600 64.301 -0.701
RESID 30 (P): CB 32.400 32.400 32.309 0.091
RESID 31 (E): N 121.500 121.500 117.262 4.238
RESID 31 (E): HA 4.456 4.456 4.581 -0.125
RESID 31 (E): C 174.000 174.000 174.228 -0.228
RESID 31 (E): CA 55.600 55.600 55.450 0.150
RESID 31 (E): CB 32.400 32.400 32.876 -0.476
RESID 31 (E): H 7.745 7.745 9.141 -1.396
RESID 32 (V): N 114.400 114.400 124.042 -9.642
RESID 32 (V): HA 4.092 4.092 4.247 -0.155
RESID 32 (V): C 175.700 175.700 174.653 1.047
RESID 32 (V): CA 60.100 60.100 61.061 -0.961
RESID 32 (V): CB 32.400 32.400 32.568 -0.168
RESID 32 (V): H 8.135 8.135 8.470 -0.335
RESID 33 (A): N 125.700 125.700 130.234 -4.534
RESID 33 (A): HA 4.850 4.850 4.419 0.431
RESID 33 (A): C 177.800 177.800 177.036 0.764
RESID 33 (A): CA 53.700 53.700 52.778 0.922
RESID 33 (A): CB 22.300 22.300 18.922 3.378
RESID 33 (A): H 8.727 8.727 8.410 0.317
RESID 34 (A): N 123.100 123.100 122.522 0.578
RESID 34 (A): HA 4.260 4.260 4.510 -0.250
RESID 34 (A): C 176.500 176.500 175.239 1.261
RESID 34 (A): CA 51.900 51.900 52.106 -0.206
RESID 34 (A): CB 19.300 19.300 20.342 -1.042
RESID 34 (A): H 8.244 8.244 7.686 0.558
RESID 35 (H): HA 4.560 4.560 4.764 -0.204
RESID 35 (H): CA 55.700 55.700 54.443 1.257
RESID 35 (H): CB 32.000 32.000 31.597 0.403
RESID 36 (T): N 117.700 117.700 119.772 -2.072
RESID 36 (T): HA 4.221 4.221 4.604 -0.384
RESID 36 (T): C 170.500 170.500 172.813 -2.313
RESID 36 (T): CA 62.000 62.000 62.042 -0.042
RESID 36 (T): CB 72.600 72.600 70.388 2.212
RESID 36 (T): H 8.244 8.244 8.169 0.075
RESID 37 (W): N 124.900 124.900 129.506 -4.606
RESID 37 (W): HA 5.465 5.465 5.110 0.355
RESID 37 (W): C 176.000 176.000 173.782 2.218
RESID 37 (W): CA 55.700 55.700 56.415 -0.715
RESID 37 (W): CB 31.500 31.500 31.426 0.074
RESID 37 (W): H 8.729 8.729 8.933 -0.204
RESID 38 (L): N 120.900 120.900 128.900 -8.000
RESID 38 (L): HA 4.420 4.420 4.759 -0.339
RESID 38 (L): C 176.000 176.000 175.877 0.123
RESID 38 (L): CA 54.000 54.000 54.289 -0.289
RESID 38 (L): CB 45.800 45.800 43.114 2.686
RESID 38 (L): H 9.631 9.631 8.117 1.514
RESID 39 (L): N 120.200 120.200 122.355 -2.155
RESID 39 (L): HA 4.960 4.960 4.844 0.116
RESID 39 (L): C 178.000 178.000 176.823 1.177
RESID 39 (L): CA 53.400 53.400 54.126 -0.726
RESID 39 (L): CB 39.600 39.600 41.488 -1.888
RESID 39 (L): H 8.465 8.465 8.362 0.103
RESID 40 (D): N 126.400 126.400 120.422 5.978
RESID 40 (D): HA 4.190 4.190 4.369 -0.179
RESID 40 (D): C 175.200 175.200 177.400 -2.200
RESID 40 (D): CA 57.100 57.100 55.416 1.684
RESID 40 (D): CB 39.400 39.400 41.959 -2.559
RESID 40 (D): H 9.825 9.825 8.198 1.627
RESID 41 (D): N 125.700 125.700 121.456 4.244
RESID 41 (D): HA 4.480 4.480 4.502 -0.022
RESID 41 (D): H 7.359 7.359 8.705 -1.346
RESID 42 (E): N 122.700 122.700 119.154 3.546
RESID 42 (E): HA 4.939 4.939 4.695 0.244
RESID 42 (E): C 173.900 173.900 174.044 -0.144
RESID 42 (E): CA 52.900 52.900 53.090 -0.190
RESID 42 (E): CB 31.300 31.300 31.654 -0.354
RESID 42 (E): H 8.107 8.107 8.277 -0.170
RESID 43 (P): HA 5.000 5.000 4.403 0.597
RESID 43 (P): CA 62.700 62.700 62.696 0.004
RESID 43 (P): CB 32.000 32.000 32.338 -0.338
RESID 44 (V): N 122.800 122.800 123.699 -0.899
RESID 44 (V): HA 4.161 4.161 3.974 0.187
RESID 44 (V): C 173.700 173.700 175.162 -1.462
RESID 44 (V): CA 61.300 61.300 62.737 -1.438
RESID 44 (V): CB 33.600 33.600 30.069 3.531
RESID 44 (V): H 8.416 8.416 8.284 0.132
RESID 45 (R): N 124.800 124.800 125.181 -0.381
RESID 45 (R): HA 4.884 4.884 4.414 0.470
RESID 45 (R): C 174.200 174.200 175.960 -1.760
RESID 45 (R): CA 54.000 54.000 56.468 -2.468
RESID 45 (R): CB 31.500 31.500 30.959 0.541
RESID 45 (R): H 8.141 8.141 8.022 0.119
RESID 46 (T): N 118.400 118.400 113.813 4.587
RESID 46 (T): HA 4.230 4.230 3.966 0.264
RESID 46 (T): C 174.400 174.400 174.081 0.319
RESID 46 (T): CA 64.200 64.200 64.131 0.069
RESID 46 (T): CB 69.200 69.200 67.952 1.248
RESID 46 (T): H 8.621 8.621 7.931 0.690
RESID 47 (S): N 121.800 121.800 117.092 4.708
RESID 47 (S): HA 4.753 4.753 4.785 -0.032
RESID 47 (S): C 174.800 174.800 175.289 -0.489
RESID 47 (S): CA 58.300 58.300 57.596 0.704
RESID 47 (S): CB 64.600 64.600 64.438 0.162
RESID 47 (S): H 9.390 9.390 8.010 1.380
RESID 48 (E): N 119.900 119.900 121.506 -1.606
RESID 48 (E): HA 4.090 4.090 3.924 0.166
RESID 48 (E): C 176.800 176.800 176.849 -0.049
RESID 48 (E): CA 59.700 59.700 59.124 0.576
RESID 48 (E): CB 29.100 29.100 29.317 -0.217
RESID 48 (E): H 9.136 9.136 8.825 0.311
RESID 49 (N): N 113.000 113.000 115.712 -2.712
RESID 49 (N): HA 4.890 4.890 4.517 0.373
RESID 49 (N): C 173.800 173.800 173.972 -0.172
RESID 49 (N): CA 52.700 52.700 53.068 -0.368
RESID 49 (N): CB 39.600 39.600 37.404 2.196
RESID 49 (N): H 8.223 8.223 8.111 0.112
RESID 50 (A): N 123.500 123.500 119.923 3.577
RESID 50 (A): HA 5.385 5.385 4.546 0.839
RESID 50 (A): C 175.000 175.000 175.150 -0.150
RESID 50 (A): CA 52.000 52.000 52.218 -0.217
RESID 50 (A): CB 21.700 21.700 20.707 0.993
RESID 50 (A): H 7.446 7.446 7.602 -0.156
RESID 51 (E): N 122.200 122.200 123.028 -0.828
RESID 51 (E): HA 4.630 4.630 4.605 0.025
RESID 51 (E): C 174.000 174.000 174.095 -0.095
RESID 51 (E): CA 55.300 55.300 56.183 -0.883
RESID 51 (E): CB 33.100 33.100 33.861 -0.761
RESID 51 (E): H 9.148 9.148 8.155 0.993
RESID 52 (V): N 124.100 124.100 123.946 0.154
RESID 52 (V): HA 4.560 4.560 3.956 0.604
RESID 52 (V): C 176.000 176.000 175.096 0.904
RESID 52 (V): CA 61.400 61.400 62.211 -0.811
RESID 52 (V): CB 33.300 33.300 32.191 1.109
RESID 52 (V): H 7.990 7.990 8.523 -0.533
RESID 53 (V): N 123.600 123.600 117.826 5.774
RESID 53 (V): HA 4.560 4.560 4.542 0.018
RESID 53 (V): C 174.700 174.700 173.130 1.570
RESID 53 (V): CA 60.300 60.300 61.165 -0.865
RESID 53 (V): CB 36.800 36.800 34.895 1.905
RESID 53 (V): H 8.972 8.972 8.121 0.851
RESID 54 (F): N 119.000 119.000 118.528 0.472
RESID 54 (F): HA 5.238 5.238 4.205 1.033
RESID 54 (F): C 173.200 173.200 172.769 0.431
RESID 54 (F): CA 55.900 55.900 57.002 -1.102
RESID 54 (F): CB 40.900 40.900 41.309 -0.409
RESID 54 (F): H 7.507 7.507 7.565 -0.058
RESID 55 (F): N 117.400 117.400 118.687 -1.287
RESID 55 (F): HA 5.008 5.008 4.715 0.293
RESID 55 (F): C 176.600 176.600 175.463 1.137
RESID 55 (F): CA 56.800 56.800 55.609 1.191
RESID 55 (F): CB 43.800 43.800 40.936 2.864
RESID 55 (F): H 9.279 9.279 7.715 1.564
RESID 56 (E): N 120.300 120.300 118.105 2.195
RESID 56 (E): HA 3.959 3.959 3.951 0.008
RESID 56 (E): C 177.300 177.300 176.319 0.981
RESID 56 (E): CA 56.000 56.000 57.499 -1.499
RESID 56 (E): CB 27.400 27.400 28.402 -1.002
RESID 56 (E): H 9.731 9.731 9.004 0.727
RESID 57 (N): N 111.600 111.600 115.152 -3.552
RESID 57 (N): HA 4.296 4.296 4.543 -0.247
RESID 57 (N): C 173.300 173.300 175.377 -2.077
RESID 57 (N): CA 54.300 54.300 53.629 0.671
RESID 57 (N): CB 37.600 37.600 37.955 -0.355
RESID 57 (N): H 9.146 9.146 8.682 0.464
RESID 58 (G): N 103.500 103.500 102.573 0.927
RESID 58 (G): CA 45.000 45.000 45.636 -0.636
RESID 58 (G): H 7.356 7.356 8.253 -0.897
RESID 59 (L): N 119.800 119.800 121.343 -1.543
RESID 59 (L): HA 4.299 4.299 4.361 -0.062
RESID 59 (L): C 175.600 175.600 176.078 -0.478
RESID 59 (L): CA 56.600 56.600 56.888 -0.288
RESID 59 (L): CB 43.500 43.500 42.879 0.621
RESID 59 (L): H 7.341 7.341 7.305 0.036
RESID 60 (R): N 116.700 116.700 115.681 1.019
RESID 60 (R): HA 5.211 5.211 4.721 0.490
RESID 60 (R): C 173.700 173.700 174.106 -0.406
RESID 60 (R): CA 54.800 54.800 54.578 0.222
RESID 60 (R): CB 33.900 33.900 33.618 0.282
RESID 60 (R): H 7.188 7.188 7.233 -0.045
RESID 61 (H): N 126.500 126.500 121.735 4.765
RESID 61 (H): HA 4.840 4.840 4.905 -0.065
RESID 61 (H): C 173.600 173.600 173.789 -0.189
RESID 61 (H): CA 56.800 56.800 55.840 0.960
RESID 61 (H): CB 35.900 35.900 32.980 2.920
RESID 61 (H): H 8.824 8.824 8.124 0.700
RESID 62 (L): N 124.100 124.100 121.303 2.797
RESID 62 (L): HA 5.630 5.630 5.111 0.519
RESID 62 (L): C 173.200 173.200 174.262 -1.062
RESID 62 (L): CA 55.000 55.000 53.474 1.526
RESID 62 (L): CB 47.000 47.000 44.657 2.343
RESID 62 (L): H 9.040 9.040 8.468 0.572
RESID 63 (L): N 124.200 124.200 123.993 0.207
RESID 63 (L): HA 4.521 4.521 4.633 -0.112
RESID 63 (L): C 173.600 173.600 174.535 -0.935
RESID 63 (L): CA 52.800 52.800 53.339 -0.539
RESID 63 (L): CB 42.700 42.700 44.468 -1.768
RESID 63 (L): H 8.350 8.350 8.171 0.179
RESID 64 (L): N 128.100 128.100 128.428 -0.328
RESID 64 (L): HA 5.200 5.200 5.052 0.148
RESID 64 (L): C 175.400 175.400 174.952 0.448
RESID 64 (L): CA 53.500 53.500 53.789 -0.289
RESID 64 (L): CB 44.700 44.700 44.297 0.403
RESID 64 (L): H 8.765 8.765 7.709 1.056
RESID 65 (L): N 125.700 125.700 124.071 1.629
RESID 65 (L): HA 5.110 5.110 4.775 0.335
RESID 65 (L): C 175.900 175.900 176.029 -0.129
RESID 65 (L): CA 53.100 53.100 53.682 -0.582
RESID 65 (L): CB 45.100 45.100 44.569 0.531
RESID 65 (L): H 9.023 9.023 8.410 0.613
RESID 66 (K): N 118.000 118.000 118.352 -0.352
RESID 66 (K): HA 4.777 4.777 4.578 0.199
RESID 66 (K): C 174.700 174.700 174.997 -0.297
RESID 66 (K): CA 54.700 54.700 55.594 -0.894
RESID 66 (K): CB 36.700 36.700 35.849 0.851
RESID 66 (K): H 8.175 8.175 8.494 -0.319
RESID 67 (N): N 115.900 115.900 114.812 1.088
RESID 67 (N): HA 4.006 4.006 4.283 -0.277
RESID 67 (N): C 176.200 176.200 175.291 0.909
RESID 67 (N): CA 53.900 53.900 53.691 0.208
RESID 67 (N): CB 36.700 36.700 36.216 0.484
RESID 67 (N): H 8.667 8.667 8.613 0.054
RESID 68 (L): N 115.500 115.500 118.740 -3.240
RESID 68 (L): HA 4.020 4.020 4.248 -0.228
RESID 68 (L): C 177.700 177.700 177.380 0.320
RESID 68 (L): CA 56.400 56.400 55.885 0.515
RESID 68 (L): CB 43.700 43.700 42.213 1.487
RESID 68 (L): H 7.794 7.794 7.619 0.175
RESID 69 (R): N 122.400 122.400 121.840 0.560
RESID 69 (R): HA 4.790 4.790 4.768 0.022
RESID 69 (R): C 175.100 175.100 174.586 0.514
RESID 69 (R): CA 53.100 53.100 53.284 -0.184
RESID 69 (R): CB 30.500 30.500 32.409 -1.909
RESID 69 (R): H 9.456 9.456 7.794 1.662
RESID 70 (P): HA 4.173 4.173 4.523 -0.350
RESID 70 (P): C 178.300 178.300 178.318 -0.018
RESID 70 (P): CA 66.000 66.000 65.278 0.722
RESID 70 (P): CB 31.600 31.600 32.262 -0.662
RESID 71 (Q): N 114.200 114.200 118.430 -4.230
RESID 71 (Q): HA 4.263 4.263 3.982 0.281
RESID 71 (Q): C 175.400 175.400 176.836 -1.436
RESID 71 (Q): CA 57.400 57.400 58.488 -1.088
RESID 71 (Q): CB 28.000 28.000 28.453 -0.453
RESID 71 (Q): H 8.810 8.810 8.119 0.691
RESID 72 (D): N 120.500 120.500 117.725 2.775
RESID 72 (D): HA 5.012 5.012 4.448 0.564
RESID 72 (D): C 175.300 175.300 176.465 -1.165
RESID 72 (D): CA 55.500 55.500 55.849 -0.349
RESID 72 (D): CB 41.500 41.500 40.692 0.808
RESID 72 (D): H 8.354 8.354 8.121 0.233
RESID 73 (S): N 114.500 114.500 115.500 -1.000
RESID 73 (S): HA 4.842 4.842 4.114 0.728
RESID 73 (S): C 175.400 175.400 173.605 1.795
RESID 73 (S): CA 60.900 60.900 59.121 1.779
RESID 73 (S): CB 64.000 64.000 63.415 0.585
RESID 73 (S): H 7.385 7.385 7.736 -0.351
RESID 74 (C): N 119.400 119.400 122.939 -3.539
RESID 74 (C): HA 4.984 4.984 4.549 0.435
RESID 74 (C): C 172.000 172.000 172.574 -0.574
RESID 74 (C): CA 57.100 57.100 57.307 -0.207
RESID 74 (C): CB 29.600 29.600 30.023 -0.423
RESID 74 (C): H 8.633 8.633 8.110 0.523
RESID 75 (R): N 122.700 122.700 121.278 1.422
RESID 75 (R): HA 4.264 4.264 4.485 -0.221
RESID 75 (R): C 175.700 175.700 175.322 0.378
RESID 75 (R): CA 56.100 56.100 55.610 0.490
RESID 75 (R): CB 30.300 30.300 30.762 -0.462
RESID 75 (R): H 7.987 7.987 8.573 -0.586
RESID 76 (V): N 132.600 132.600 128.917 3.683
RESID 76 (V): HA 4.650 4.650 4.274 0.376
RESID 76 (V): C 175.000 175.000 174.506 0.494
RESID 76 (V): CA 61.900 61.900 60.951 0.949
RESID 76 (V): CB 33.600 33.600 31.802 1.798
RESID 76 (V): H 9.191 9.191 8.088 1.103
RESID 77 (T): N 122.300 122.300 123.978 -1.678
RESID 77 (T): HA 4.980 4.980 4.897 0.083
RESID 77 (T): C 171.700 171.700 172.447 -0.747
RESID 77 (T): CA 61.600 61.600 61.518 0.082
RESID 77 (T): CB 72.300 72.300 71.768 0.532
RESID 77 (T): H 8.962 8.962 8.559 0.403
RESID 78 (F): N 127.400 127.400 127.111 0.289
RESID 78 (F): HA 4.490 4.490 4.450 0.040
RESID 78 (F): C 172.200 172.200 172.355 -0.155
RESID 78 (F): CA 56.800 56.800 56.149 0.651
RESID 78 (F): CB 40.400 40.400 41.930 -1.530
RESID 78 (F): H 8.905 8.905 8.341 0.564
RESID 79 (L): N 126.800 126.800 123.482 3.318
RESID 79 (L): HA 4.814 4.814 4.831 -0.017
RESID 79 (L): C 174.800 174.800 173.900 0.900
RESID 79 (L): CA 53.000 53.000 52.955 0.045
RESID 79 (L): CB 46.100 46.100 45.096 1.004
RESID 79 (L): H 7.906 7.906 7.661 0.245
RESID 80 (A): N 122.500 122.500 124.787 -2.287
RESID 80 (A): HA 4.108 4.108 4.611 -0.503
RESID 80 (A): C 176.900 176.900 177.876 -0.976
RESID 80 (A): CA 51.600 51.600 50.247 1.353
RESID 80 (A): CB 19.800 19.800 19.599 0.201
RESID 80 (A): H 7.921 7.921 7.576 0.345
RESID 81 (G): N 115.800 115.800 113.622 2.178
RESID 81 (G): C 174.500 174.500 175.201 -0.701
RESID 81 (G): CA 47.300 47.300 45.482 1.818
RESID 81 (G): H 8.849 8.849 8.284 0.565
RESID 82 (D): N 126.400 126.400 122.486 3.914
RESID 82 (D): HA 4.450 4.450 4.353 0.097
RESID 82 (D): C 175.700 175.700 175.258 0.442
RESID 82 (D): CA 54.200 54.200 55.681 -1.481
RESID 82 (D): CB 40.800 40.800 39.930 0.870
RESID 82 (D): H 8.657 8.657 8.723 -0.066
RESID 83 (M): N 121.900 121.900 118.773 3.127
RESID 83 (M): HA 4.405 4.405 4.551 -0.146
RESID 83 (M): C 174.400 174.400 174.226 0.174
RESID 83 (M): CA 55.700 55.700 54.620 1.080
RESID 83 (M): CB 34.100 34.100 35.287 -1.187
RESID 83 (M): H 8.087 8.087 7.619 0.468
RESID 84 (V): N 121.700 121.700 124.807 -3.107
RESID 84 (V): HA 5.010 5.010 4.398 0.612
RESID 84 (V): C 174.500 174.500 174.549 -0.049
RESID 84 (V): CA 60.400 60.400 59.854 0.546
RESID 84 (V): CB 35.300 35.300 34.265 1.035
RESID 84 (V): H 8.113 8.113 8.404 -0.291
RESID 85 (T): N 122.800 122.800 119.501 3.299
RESID 85 (T): HA 4.361 4.361 4.711 -0.350
RESID 85 (T): C 170.800 170.800 172.786 -1.986
RESID 85 (T): CA 60.600 60.600 60.644 -0.044
RESID 85 (T): CB 69.300 69.300 70.891 -1.591
RESID 85 (T): H 8.728 8.728 8.360 0.368
RESID 86 (S): N 121.300 121.300 116.927 4.373
RESID 86 (S): HA 5.853 5.853 5.195 0.658
RESID 86 (S): C 172.400 172.400 172.869 -0.469
RESID 86 (S): CA 56.900 56.900 57.057 -0.157
RESID 86 (S): CB 67.200 67.200 66.218 0.982
RESID 86 (S): H 8.229 8.229 8.317 -0.088
RESID 87 (A): N 124.800 124.800 127.171 -2.371
RESID 87 (A): HA 4.530 4.530 4.901 -0.371
RESID 87 (A): C 174.100 174.100 175.365 -1.265
RESID 87 (A): CA 51.700 51.700 51.296 0.404
RESID 87 (A): CB 22.500 22.500 22.461 0.039
RESID 87 (A): H 9.240 9.240 8.499 0.741
RESID 88 (F): N 116.500 116.500 121.154 -4.654
RESID 88 (F): HA 5.170 5.170 4.597 0.573
RESID 88 (F): C 174.700 174.700 174.402 0.298
RESID 88 (F): CA 58.500 58.500 58.397 0.103
RESID 88 (F): CB 41.800 41.800 41.157 0.642
RESID 88 (F): H 8.878 8.878 8.701 0.177
RESID 89 (L): N 124.700 124.700 122.729 1.971
RESID 89 (L): HA 5.449 5.449 4.730 0.719
RESID 89 (L): C 176.100 176.100 174.853 1.247
RESID 89 (L): CA 53.700 53.700 53.641 0.059
RESID 89 (L): CB 44.600 44.600 45.737 -1.137
RESID 89 (L): H 9.306 9.306 6.647 2.659
RESID 90 (T): N 124.000 124.000 122.358 1.642
RESID 90 (T): HA 4.053 4.053 4.592 -0.539
RESID 90 (T): C 172.300 172.300 172.879 -0.579
RESID 90 (T): CA 61.900 61.900 61.959 -0.059
RESID 90 (T): CB 70.700 70.700 71.215 -0.515
RESID 90 (T): H 8.993 8.993 8.334 0.659
RESID 91 (V): N 126.500 126.500 126.578 -0.078
RESID 91 (V): HA 4.500 4.500 4.925 -0.425
RESID 91 (V): C 175.300 175.300 175.670 -0.370
RESID 91 (V): CA 60.200 60.200 61.049 -0.849
RESID 91 (V): CB 42.500 42.500 33.756 8.744
RESID 91 (V): H 8.553 8.553 8.646 -0.093
RESID 92 (R): N 127.000 127.000 127.486 -0.486
RESID 92 (R): HA 4.440 4.440 4.561 -0.121
RESID 92 (R): C 175.800 175.800 176.286 -0.486
RESID 92 (R): CA 54.900 54.900 56.252 -1.352
RESID 92 (R): CB 31.900 31.900 31.681 0.219
RESID 92 (R): H 8.712 8.712 8.029 0.683
RESID 93 (G): N 110.400 110.400 107.131 3.269
RESID 93 (G): C 173.600 173.600 173.042 0.558
RESID 93 (G): CA 44.900 44.900 44.228 0.672
RESID 93 (G): H 8.665 8.665 8.391 0.274
RESID 95 (L): HA 3.998 3.998 4.584 -0.586
RESID 95 (L): C 176.600 176.600 177.472 -0.872
RESID 95 (L): CA 53.500 53.500 55.118 -1.618
RESID 95 (L): CB 44.000 44.000 42.439 1.561
RESID 96 (E): N 121.300 121.300 119.795 1.505
RESID 96 (E): HA 4.263 4.263 4.402 -0.139
RESID 96 (E): C 176.700 176.700 175.915 0.785
RESID 96 (E): CA 57.900 57.900 56.519 1.381
RESID 96 (E): CB 29.800 29.800 30.437 -0.637
RESID 96 (E): H 8.040 8.040 7.982 0.058
RESID 97 (H): N 119.900 119.900 120.944 -1.044
RESID 97 (H): HA 4.033 4.033 4.666 -0.633
RESID 97 (H): C 175.300 175.300 173.579 1.721
RESID 97 (H): CA 56.700 56.700 56.106 0.594
RESID 97 (H): CB 31.100 31.100 31.616 -0.516
RESID 97 (H): H 8.127 8.127 8.563 -0.436
N HA C CA CB H
RESID 3 (K): 2.201 -0.226 2.335 -0.331 -2.151 0.452
RESID 4 (N): -0.034 -1.060 0.348 0.039 -2.800 0.228
RESID 5 (T): -5.253 -0.083 -1.286 -1.255 1.673 0.516
RESID 6 (V): -6.727 0.089 -3.135 -0.028 -1.168 -0.339
RESID 7 (V): 1.063 -0.155 0.805 0.239 -0.319 0.229
RESID 8 (R): 1.148 0.007 -0.027 1.009 -0.533 0.241
RESID 9 (G): 3.990 ----- -0.449 -0.059 ----- 0.187
RESID 10 (L): -5.681 -0.060 0.411 -0.263 0.389 0.023
RESID 11 (E): 1.217 0.118 -0.758 -0.603 -0.820 -0.208
RESID 12 (N): 0.135 0.116 1.035 0.604 -0.360 0.291
RESID 13 (V): -0.466 0.029 -0.036 0.372 0.650 0.617
RESID 14 (E): 0.625 0.264 -0.358 -0.362 -0.754 -0.053
RESID 15 (A): 0.327 0.067 0.112 -1.735 1.775 0.629
RESID 16 (L): 2.696 -0.247 0.407 -0.569 0.795 0.079
RESID 17 (E): 1.142 0.233 -0.335 0.658 0.397 -0.127
RESID 18 (G): 3.313 ----- 0.694 0.047 ----- 1.371
RESID 19 (G): 8.735 ----- -1.448 -0.256 ----- 1.022
RESID 20 (E): -4.805 0.829 0.639 -1.301 1.167 -0.712
RESID 21 (A): -5.694 -0.250 -1.743 -0.553 3.101 0.539
RESID 22 (L): 2.607 -0.010 -1.098 -0.905 -0.014 -0.320
RESID 23 (F): 0.248 0.557 -1.657 0.035 1.850 0.653
RESID 24 (E): -3.484 0.112 -0.006 0.255 1.041 0.041
RESID 25 (C): 1.460 0.267 -1.142 -1.574 -1.567 0.731
RESID 26 (Q): 1.039 0.737 0.289 -0.499 3.650 -0.097
RESID 27 (L): 0.709 0.438 1.929 -0.501 -1.174 1.307
RESID 28 (S): -7.335 -0.412 3.492 2.413 0.364 0.538
RESID 29 (Q): -5.846 0.598 -0.803 -1.951 -0.885 0.535
RESID 30 (P): ----- -0.616 ----- -0.701 0.091 -----
RESID 31 (E): 4.238 -0.125 -0.228 0.150 -0.476 -1.396
RESID 32 (V): -9.642 -0.155 1.047 -0.961 -0.168 -0.335
RESID 33 (A): -4.534 0.431 0.764 0.922 3.378 0.317
RESID 34 (A): 0.578 -0.250 1.261 -0.206 -1.042 0.558
RESID 35 (H): ----- -0.204 ----- 1.257 0.403 -----
RESID 36 (T): -2.072 -0.384 -2.313 -0.042 2.212 0.075
RESID 37 (W): -4.606 0.355 2.218 -0.715 0.074 -0.204
RESID 38 (L): -8.000 -0.339 0.123 -0.289 2.686 1.514
RESID 39 (L): -2.155 0.116 1.177 -0.726 -1.888 0.103
RESID 40 (D): 5.978 -0.179 -2.200 1.684 -2.559 1.627
RESID 41 (D): 4.244 -0.022 ----- ----- ----- -1.346
RESID 42 (E): 3.546 0.244 -0.144 -0.190 -0.354 -0.170
RESID 43 (P): ----- 0.597 ----- 0.004 -0.338 -----
RESID 44 (V): -0.899 0.187 -1.462 -1.438 3.531 0.132
RESID 45 (R): -0.381 0.470 -1.760 -2.468 0.541 0.119
RESID 46 (T): 4.587 0.264 0.319 0.069 1.248 0.690
RESID 47 (S): 4.708 -0.032 -0.489 0.704 0.162 1.380
RESID 48 (E): -1.606 0.166 -0.049 0.576 -0.217 0.311
RESID 49 (N): -2.712 0.373 -0.172 -0.368 2.196 0.112
RESID 50 (A): 3.577 0.839 -0.150 -0.217 0.993 -0.156
RESID 51 (E): -0.828 0.025 -0.095 -0.883 -0.761 0.993
RESID 52 (V): 0.154 0.604 0.904 -0.811 1.109 -0.533
RESID 53 (V): 5.774 0.018 1.570 -0.865 1.905 0.851
RESID 54 (F): 0.472 1.033 0.431 -1.102 -0.409 -0.058
RESID 55 (F): -1.287 0.293 1.137 1.191 2.864 1.564
RESID 56 (E): 2.195 0.008 0.981 -1.499 -1.002 0.727
RESID 57 (N): -3.552 -0.247 -2.077 0.671 -0.355 0.464
RESID 58 (G): 0.927 ----- ----- -0.636 ----- -0.897
RESID 59 (L): -1.543 -0.062 -0.478 -0.288 0.621 0.036
RESID 60 (R): 1.019 0.490 -0.406 0.222 0.282 -0.045
RESID 61 (H): 4.765 -0.065 -0.189 0.960 2.920 0.700
RESID 62 (L): 2.797 0.519 -1.062 1.526 2.343 0.572
RESID 63 (L): 0.207 -0.112 -0.935 -0.539 -1.768 0.179
RESID 64 (L): -0.328 0.148 0.448 -0.289 0.403 1.056
RESID 65 (L): 1.629 0.335 -0.129 -0.582 0.531 0.613
RESID 66 (K): -0.352 0.199 -0.297 -0.894 0.851 -0.319
RESID 67 (N): 1.088 -0.277 0.909 0.208 0.484 0.054
RESID 68 (L): -3.240 -0.228 0.320 0.515 1.487 0.175
RESID 69 (R): 0.560 0.022 0.514 -0.184 -1.909 1.662
RESID 70 (P): ----- -0.350 -0.018 0.722 -0.662 -----
RESID 71 (Q): -4.230 0.281 -1.436 -1.088 -0.453 0.691
RESID 72 (D): 2.775 0.564 -1.165 -0.349 0.808 0.233
RESID 73 (S): -1.000 0.728 1.795 1.779 0.585 -0.351
RESID 74 (C): -3.539 0.435 -0.574 -0.207 -0.423 0.523
RESID 75 (R): 1.422 -0.221 0.378 0.490 -0.462 -0.586
RESID 76 (V): 3.683 0.376 0.494 0.949 1.798 1.103
RESID 77 (T): -1.678 0.083 -0.747 0.082 0.532 0.403
RESID 78 (F): 0.289 0.040 -0.155 0.651 -1.530 0.564
RESID 79 (L): 3.318 -0.017 0.900 0.045 1.004 0.245
RESID 80 (A): -2.287 -0.503 -0.976 1.353 0.201 0.345
RESID 81 (G): 2.178 ----- -0.701 1.818 ----- 0.565
RESID 82 (D): 3.914 0.097 0.442 -1.481 0.870 -0.066
RESID 83 (M): 3.127 -0.146 0.174 1.080 -1.187 0.468
RESID 84 (V): -3.107 0.612 -0.049 0.546 1.035 -0.291
RESID 85 (T): 3.299 -0.350 -1.986 -0.044 -1.591 0.368
RESID 86 (S): 4.373 0.658 -0.469 -0.157 0.982 -0.088
RESID 87 (A): -2.371 -0.371 -1.265 0.404 0.039 0.741
RESID 88 (F): -4.654 0.573 0.298 0.103 0.642 0.177
RESID 89 (L): 1.971 0.719 1.247 0.059 -1.137 2.659
RESID 90 (T): 1.642 -0.539 -0.579 -0.059 -0.515 0.659
RESID 91 (V): -0.078 -0.425 -0.370 -0.849 8.744 -0.093
RESID 92 (R): -0.486 -0.121 -0.486 -1.352 0.219 0.683
RESID 93 (G): 3.269 ----- 0.558 0.672 ----- 0.274
RESID 95 (L): ----- -0.586 -0.872 -1.618 1.561 -----
RESID 96 (E): 1.505 -0.139 0.785 1.381 -0.637 0.058
RESID 97 (H): -1.044 -0.633 1.721 0.594 -0.516 -0.436
DATA CS_STAT_INFO N RMS: 3.415 ppm Count: 90 Average Difference: -0.075 +/- 3.434 ppm
DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 101 Average Difference: -0.085 +/- 0.396 ppm
DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 90 Average Difference: 0.041 +/- 1.129 ppm
DATA CS_STAT_INFO CA RMS: 0.906 ppm Count: 94 Average Difference: 0.089 +/- 0.907 ppm
DATA CS_STAT_INFO CB RMS: 1.689 ppm Count: 88 Average Difference: -0.374 +/- 1.656 ppm
DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 90 Average Difference: -0.313 +/- 0.634 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 126.516 -0.416
RESID 2 (A): HA 4.374 4.374 4.707 -0.333
RESID 2 (A): C 177.500 177.500 176.750 0.750
RESID 2 (A): CA 52.400 52.400 52.545 -0.145
RESID 2 (A): CB 19.200 19.200 20.345 -1.145
RESID 2 (A): H 8.204 8.204 8.334 -0.130
RESID 3 (K): N 121.500 121.500 119.560 1.940
RESID 3 (K): HA 4.250 4.250 4.428 -0.178
RESID 3 (K): C 176.100 176.100 173.709 2.391
RESID 3 (K): CA 56.200 56.200 56.748 -0.548
RESID 3 (K): CB 32.800 32.800 33.870 -1.070
RESID 3 (K): H 8.364 8.364 7.855 0.509
RESID 4 (N): N 122.700 122.700 122.664 0.036
RESID 4 (N): HA 4.554 4.554 5.869 -1.315
RESID 4 (N): C 174.600 174.600 174.321 0.279
RESID 4 (N): CA 51.900 51.900 52.056 -0.156
RESID 4 (N): CB 38.300 38.300 40.391 -2.091
RESID 4 (N): H 8.534 8.534 8.418 0.116
RESID 5 (T): N 113.900 113.900 118.607 -4.707
RESID 5 (T): HA 4.463 4.463 4.618 -0.155
RESID 5 (T): C 172.200 172.200 173.421 -1.221
RESID 5 (T): CA 60.400 60.400 61.702 -1.302
RESID 5 (T): CB 72.700 72.700 71.902 0.798
RESID 5 (T): H 8.886 8.886 8.310 0.576
RESID 6 (V): N 121.100 121.100 127.640 -6.540
RESID 6 (V): HA 3.980 3.980 3.795 0.185
RESID 6 (V): C 172.200 172.200 175.924 -3.724
RESID 6 (V): CA 62.500 62.500 64.215 -1.715
RESID 6 (V): CB 31.400 31.400 32.181 -0.781
RESID 6 (V): H 8.428 8.428 8.776 -0.348
RESID 7 (V): N 129.400 129.400 128.595 0.805
RESID 7 (V): HA 3.980 3.980 4.142 -0.162
RESID 7 (V): C 176.500 176.500 175.462 1.038
RESID 7 (V): CA 64.400 64.400 64.084 0.316
RESID 7 (V): CB 32.300 32.300 32.792 -0.492
RESID 7 (V): H 8.860 8.860 8.495 0.365
RESID 8 (R): N 120.500 120.500 119.562 0.938
RESID 8 (R): HA 4.558 4.558 4.539 0.019
RESID 8 (R): C 174.800 174.800 174.909 -0.109
RESID 8 (R): CA 56.300 56.300 55.050 1.250
RESID 8 (R): CB 32.500 32.500 32.961 -0.461
RESID 8 (R): H 7.724 7.724 7.726 -0.002
RESID 9 (G): N 112.800 112.800 111.816 0.984
RESID 9 (G): C 173.300 173.300 173.777 -0.477
RESID 9 (G): CA 43.800 43.800 43.736 0.063
RESID 9 (G): H 8.727 8.727 8.383 0.344
RESID 10 (L): N 115.400 115.400 119.680 -4.280
RESID 10 (L): HA 4.460 4.460 4.541 -0.081
RESID 10 (L): C 177.000 177.000 176.577 0.423
RESID 10 (L): CA 55.100 55.100 54.999 0.101
RESID 10 (L): CB 43.500 43.500 42.745 0.755
RESID 10 (L): H 7.851 7.851 8.284 -0.433
RESID 11 (E): N 120.400 120.400 120.273 0.127
RESID 11 (E): HA 4.726 4.726 4.522 0.204
RESID 11 (E): C 175.100 175.100 175.596 -0.496
RESID 11 (E): CA 54.200 54.200 55.066 -0.866
RESID 11 (E): CB 32.700 32.700 33.144 -0.444
RESID 11 (E): H 8.507 8.507 8.625 -0.118
RESID 12 (N): N 118.600 118.600 121.388 -2.788
RESID 12 (N): HA 5.113 5.113 4.995 0.118
RESID 12 (N): C 176.100 176.100 175.096 1.004
RESID 12 (N): CA 53.800 53.800 53.758 0.042
RESID 12 (N): CB 38.700 38.700 38.954 -0.254
RESID 12 (N): H 8.770 8.770 8.615 0.155
RESID 13 (V): N 120.300 120.300 120.730 -0.430
RESID 13 (V): HA 4.253 4.253 4.261 -0.008
RESID 13 (V): C 174.200 174.200 174.358 -0.158
RESID 13 (V): CA 62.200 62.200 61.522 0.678
RESID 13 (V): CB 36.200 36.200 35.298 0.902
RESID 13 (V): H 8.583 8.583 8.034 0.549
RESID 14 (E): N 128.100 128.100 127.623 0.477
RESID 14 (E): HA 5.250 5.250 5.424 -0.174
RESID 14 (E): C 174.700 174.700 175.082 -0.382
RESID 14 (E): CA 54.900 54.900 54.857 0.043
RESID 14 (E): CB 30.700 30.700 32.089 -1.389
RESID 14 (E): H 8.545 8.545 8.593 -0.048
RESID 15 (A): N 128.800 128.800 127.664 1.136
RESID 15 (A): HA 4.760 4.760 4.667 0.093
RESID 15 (A): C 175.100 175.100 175.000 0.100
RESID 15 (A): CA 49.700 49.700 51.585 -1.885
RESID 15 (A): CB 23.500 23.500 21.527 1.973
RESID 15 (A): H 9.050 9.050 8.349 0.701
RESID 16 (L): N 121.300 121.300 118.824 2.476
RESID 16 (L): HA 4.710 4.710 4.956 -0.246
RESID 16 (L): C 176.600 176.600 176.668 -0.068
RESID 16 (L): CA 53.300 53.300 53.816 -0.516
RESID 16 (L): CB 44.000 44.000 43.215 0.784
RESID 16 (L): H 8.530 8.530 8.268 0.262
RESID 17 (E): N 121.300 121.300 120.823 0.477
RESID 17 (E): HA 4.260 4.260 3.956 0.304
RESID 17 (E): C 176.700 176.700 177.283 -0.583
RESID 17 (E): CA 57.900 57.900 58.409 -0.509
RESID 17 (E): CB 29.800 29.800 29.865 -0.065
RESID 17 (E): H 8.040 8.040 8.067 -0.027
RESID 18 (G): N 116.500 116.500 115.206 1.294
RESID 18 (G): C 174.900 174.900 173.993 0.907
RESID 18 (G): CA 44.900 44.900 45.315 -0.415
RESID 18 (G): H 9.925 9.925 8.402 1.523
RESID 19 (G): N 116.500 116.500 107.679 8.821
RESID 19 (G): C 171.000 171.000 172.494 -1.494
RESID 19 (G): CA 43.600 43.600 44.077 -0.477
RESID 19 (G): H 8.669 8.669 7.724 0.945
RESID 20 (E): N 113.700 113.700 118.326 -4.626
RESID 20 (E): HA 5.336 5.336 4.527 0.809
RESID 20 (E): C 175.600 175.600 174.631 0.969
RESID 20 (E): CA 53.500 53.500 55.004 -1.504
RESID 20 (E): CB 33.600 33.600 32.895 0.705
RESID 20 (E): H 7.760 7.760 8.464 -0.704
RESID 21 (A): N 120.400 120.400 125.719 -5.319
RESID 21 (A): HA 4.491 4.491 4.753 -0.262
RESID 21 (A): C 173.400 173.400 175.268 -1.868
RESID 21 (A): CA 51.100 51.100 51.283 -0.183
RESID 21 (A): CB 25.000 25.000 21.709 3.291
RESID 21 (A): H 8.846 8.846 8.323 0.523
RESID 22 (L): N 123.800 123.800 121.223 2.577
RESID 22 (L): HA 5.236 5.236 4.977 0.259
RESID 22 (L): C 175.000 175.000 175.868 -0.868
RESID 22 (L): CA 53.800 53.800 54.700 -0.900
RESID 22 (L): CB 45.000 45.000 45.224 -0.224
RESID 22 (L): H 7.974 7.974 8.255 -0.281
RESID 23 (F): N 124.700 124.700 123.458 1.242
RESID 23 (F): HA 5.430 5.430 4.859 0.571
RESID 23 (F): C 173.200 173.200 175.112 -1.912
RESID 23 (F): CA 57.400 57.400 57.140 0.260
RESID 23 (F): CB 42.600 42.600 41.213 1.387
RESID 23 (F): H 9.272 9.272 8.438 0.834
RESID 24 (E): N 121.500 121.500 125.844 -4.344
RESID 24 (E): HA 5.780 5.780 4.714 1.066
RESID 24 (E): C 175.400 175.400 175.329 0.071
RESID 24 (E): CA 54.800 54.800 56.017 -1.217
RESID 24 (E): CB 34.300 34.300 30.358 3.942
RESID 24 (E): H 8.612 8.612 9.006 -0.394
RESID 25 (C): N 119.800 119.800 125.344 -5.544
RESID 25 (C): HA 5.035 5.035 4.900 0.135
RESID 25 (C): C 172.400 172.400 173.760 -1.360
RESID 25 (C): CA 55.700 55.700 57.496 -1.796
RESID 25 (C): CB 30.900 30.900 29.666 1.234
RESID 25 (C): H 9.201 9.201 8.426 0.775
RESID 26 (Q): N 121.800 121.800 127.754 -5.954
RESID 26 (Q): HA 5.418 5.418 4.522 0.895
RESID 26 (Q): C 174.700 174.700 174.563 0.137
RESID 26 (Q): CA 54.000 54.000 55.551 -1.551
RESID 26 (Q): CB 32.300 32.300 29.785 2.515
RESID 26 (Q): H 8.705 8.705 8.980 -0.275
RESID 27 (L): N 127.800 127.800 125.904 1.896
RESID 27 (L): HA 5.200 5.200 4.792 0.408
RESID 27 (L): C 176.300 176.300 174.944 1.356
RESID 27 (L): CA 53.100 53.100 53.666 -0.566
RESID 27 (L): CB 43.900 43.900 45.709 -1.809
RESID 27 (L): H 9.326 9.326 8.115 1.211
RESID 28 (S): N 113.100 113.100 122.818 -9.718
RESID 28 (S): HA 4.276 4.276 4.637 -0.361
RESID 28 (S): C 176.300 176.300 172.919 3.381
RESID 28 (S): CA 60.100 60.100 58.570 1.530
RESID 28 (S): CB 63.500 63.500 62.926 0.574
RESID 28 (S): H 8.834 8.834 8.348 0.486
RESID 29 (Q): N 121.400 121.400 123.871 -2.471
RESID 29 (Q): HA 5.403 5.403 4.872 0.531
RESID 29 (Q): C 172.800 172.800 173.678 -0.878
RESID 29 (Q): CA 52.300 52.300 54.382 -2.082
RESID 29 (Q): CB 29.100 29.100 31.100 -2.000
RESID 29 (Q): H 8.671 8.671 7.970 0.701
RESID 30 (P): HA 3.870 3.870 4.348 -0.478
RESID 30 (P): CA 63.600 63.600 64.623 -1.023
RESID 30 (P): CB 32.400 32.400 32.503 -0.103
RESID 31 (E): N 121.500 121.500 116.716 4.784
RESID 31 (E): HA 4.456 4.456 4.395 0.061
RESID 31 (E): C 174.000 174.000 175.563 -1.563
RESID 31 (E): CA 55.600 55.600 54.739 0.861
RESID 31 (E): CB 32.400 32.400 32.653 -0.253
RESID 31 (E): H 7.745 7.745 8.660 -0.915
RESID 32 (V): N 114.400 114.400 117.498 -3.098
RESID 32 (V): HA 4.092 4.092 4.118 -0.026
RESID 32 (V): C 175.700 175.700 174.533 1.167
RESID 32 (V): CA 60.100 60.100 62.666 -2.566
RESID 32 (V): CB 32.400 32.400 31.957 0.443
RESID 32 (V): H 8.135 8.135 8.303 -0.168
RESID 33 (A): N 125.700 125.700 131.987 -6.287
RESID 33 (A): HA 4.850 4.850 4.553 0.297
RESID 33 (A): C 177.800 177.800 176.889 0.911
RESID 33 (A): CA 53.700 53.700 52.967 0.733
RESID 33 (A): CB 22.300 22.300 19.176 3.124
RESID 33 (A): H 8.727 8.727 8.653 0.074
RESID 34 (A): N 123.100 123.100 123.362 -0.262
RESID 34 (A): HA 4.260 4.260 4.548 -0.288
RESID 34 (A): C 176.500 176.500 176.294 0.206
RESID 34 (A): CA 51.900 51.900 51.899 0.001
RESID 34 (A): CB 19.300 19.300 19.957 -0.657
RESID 34 (A): H 8.244 8.244 7.845 0.399
RESID 35 (H): HA 4.560 4.560 4.954 -0.394
RESID 35 (H): CA 55.700 55.700 55.017 0.683
RESID 35 (H): CB 32.000 32.000 30.966 1.034
RESID 36 (T): N 117.700 117.700 120.186 -2.486
RESID 36 (T): HA 4.221 4.221 4.725 -0.504
RESID 36 (T): C 170.500 170.500 173.245 -2.745
RESID 36 (T): CA 62.000 62.000 62.276 -0.276
RESID 36 (T): CB 72.600 72.600 69.379 3.221
RESID 36 (T): H 8.244 8.244 8.444 -0.200
RESID 37 (W): N 124.900 124.900 128.948 -4.048
RESID 37 (W): HA 5.465 5.465 5.011 0.454
RESID 37 (W): C 176.000 176.000 174.980 1.020
RESID 37 (W): CA 55.700 55.700 56.509 -0.809
RESID 37 (W): CB 31.500 31.500 30.889 0.612
RESID 37 (W): H 8.729 8.729 9.064 -0.335
RESID 38 (L): N 120.900 120.900 125.189 -4.289
RESID 38 (L): HA 4.420 4.420 4.713 -0.293
RESID 38 (L): C 176.000 176.000 175.771 0.229
RESID 38 (L): CA 54.000 54.000 54.306 -0.306
RESID 38 (L): CB 45.800 45.800 42.913 2.887
RESID 38 (L): H 9.631 9.631 8.129 1.502
RESID 39 (L): N 120.200 120.200 122.617 -2.417
RESID 39 (L): HA 4.960 4.960 4.695 0.265
RESID 39 (L): C 178.000 178.000 176.621 1.379
RESID 39 (L): CA 53.400 53.400 54.230 -0.830
RESID 39 (L): CB 39.600 39.600 40.945 -1.345
RESID 39 (L): H 8.465 8.465 8.411 0.054
RESID 40 (D): N 126.400 126.400 119.599 6.801
RESID 40 (D): HA 4.190 4.190 4.471 -0.281
RESID 40 (D): C 175.200 175.200 177.136 -1.936
RESID 40 (D): CA 57.100 57.100 54.042 3.058
RESID 40 (D): CB 39.400 39.400 40.892 -1.492
RESID 40 (D): H 9.825 9.825 8.220 1.605
RESID 41 (D): N 125.700 125.700 117.673 8.027
RESID 41 (D): HA 4.480 4.480 4.427 0.053
RESID 41 (D): H 7.359 7.359 8.633 -1.274
RESID 42 (E): N 122.700 122.700 119.521 3.179
RESID 42 (E): HA 4.939 4.939 4.738 0.201
RESID 42 (E): C 173.900 173.900 173.986 -0.086
RESID 42 (E): CA 52.900 52.900 53.020 -0.120
RESID 42 (E): CB 31.300 31.300 32.014 -0.714
RESID 42 (E): H 8.107 8.107 8.459 -0.352
RESID 43 (P): HA 5.000 5.000 4.431 0.569
RESID 43 (P): CA 62.700 62.700 62.733 -0.033
RESID 43 (P): CB 32.000 32.000 32.303 -0.303
RESID 44 (V): N 122.800 122.800 124.043 -1.243
RESID 44 (V): HA 4.161 4.161 4.056 0.105
RESID 44 (V): C 173.700 173.700 175.149 -1.449
RESID 44 (V): CA 61.300 61.300 62.841 -1.541
RESID 44 (V): CB 33.600 33.600 30.135 3.465
RESID 44 (V): H 8.416 8.416 8.235 0.181
RESID 45 (R): N 124.800 124.800 124.149 0.651
RESID 45 (R): HA 4.884 4.884 4.404 0.480
RESID 45 (R): C 174.200 174.200 175.959 -1.759
RESID 45 (R): CA 54.000 54.000 56.434 -2.433
RESID 45 (R): CB 31.500 31.500 31.050 0.450
RESID 45 (R): H 8.141 8.141 8.016 0.125
RESID 46 (T): N 118.400 118.400 112.983 5.417
RESID 46 (T): HA 4.230 4.230 4.001 0.229
RESID 46 (T): C 174.400 174.400 174.150 0.250
RESID 46 (T): CA 64.200 64.200 63.928 0.272
RESID 46 (T): CB 69.200 69.200 67.717 1.483
RESID 46 (T): H 8.621 8.621 8.098 0.523
RESID 47 (S): N 121.800 121.800 115.482 6.318
RESID 47 (S): HA 4.753 4.753 4.687 0.066
RESID 47 (S): C 174.800 174.800 175.230 -0.430
RESID 47 (S): CA 58.300 58.300 57.728 0.572
RESID 47 (S): CB 64.600 64.600 63.783 0.817
RESID 47 (S): H 9.390 9.390 7.901 1.489
RESID 48 (E): N 119.900 119.900 121.502 -1.602
RESID 48 (E): HA 4.090 4.090 3.998 0.092
RESID 48 (E): C 176.800 176.800 177.588 -0.788
RESID 48 (E): CA 59.700 59.700 59.515 0.185
RESID 48 (E): CB 29.100 29.100 29.621 -0.521
RESID 48 (E): H 9.136 9.136 8.640 0.496
RESID 49 (N): N 113.000 113.000 116.156 -3.156
RESID 49 (N): HA 4.890 4.890 4.531 0.359
RESID 49 (N): C 173.800 173.800 173.871 -0.071
RESID 49 (N): CA 52.700 52.700 53.845 -1.145
RESID 49 (N): CB 39.600 39.600 38.669 0.931
RESID 49 (N): H 8.223 8.223 8.098 0.125
RESID 50 (A): N 123.500 123.500 118.437 5.063
RESID 50 (A): HA 5.385 5.385 4.745 0.640
RESID 50 (A): C 175.000 175.000 174.919 0.081
RESID 50 (A): CA 52.000 52.000 51.979 0.021
RESID 50 (A): CB 21.700 21.700 21.233 0.467
RESID 50 (A): H 7.446 7.446 7.779 -0.333
RESID 51 (E): N 122.200 122.200 122.918 -0.718
RESID 51 (E): HA 4.630 4.630 4.646 -0.016
RESID 51 (E): C 174.000 174.000 174.159 -0.159
RESID 51 (E): CA 55.300 55.300 56.050 -0.750
RESID 51 (E): CB 33.100 33.100 33.790 -0.690
RESID 51 (E): H 9.148 9.148 8.147 1.001
RESID 52 (V): N 124.100 124.100 123.862 0.238
RESID 52 (V): HA 4.560 4.560 4.010 0.550
RESID 52 (V): C 176.000 176.000 175.434 0.566
RESID 52 (V): CA 61.400 61.400 61.799 -0.399
RESID 52 (V): CB 33.300 33.300 31.926 1.374
RESID 52 (V): H 7.990 7.990 8.469 -0.479
RESID 53 (V): N 123.600 123.600 124.745 -1.145
RESID 53 (V): HA 4.560 4.560 4.290 0.270
RESID 53 (V): C 174.700 174.700 173.347 1.353
RESID 53 (V): CA 60.300 60.300 60.163 0.138
RESID 53 (V): CB 36.800 36.800 34.384 2.416
RESID 53 (V): H 8.972 8.972 7.993 0.979
RESID 54 (F): N 119.000 119.000 121.236 -2.236
RESID 54 (F): HA 5.238 5.238 4.808 0.430
RESID 54 (F): C 173.200 173.200 173.047 0.153
RESID 54 (F): CA 55.900 55.900 55.224 0.676
RESID 54 (F): CB 40.900 40.900 41.190 -0.290
RESID 54 (F): H 7.507 7.507 7.310 0.197
RESID 55 (F): N 117.400 117.400 116.684 0.716
RESID 55 (F): HA 5.008 5.008 4.646 0.362
RESID 55 (F): C 176.600 176.600 174.814 1.786
RESID 55 (F): CA 56.800 56.800 57.726 -0.926
RESID 55 (F): CB 43.800 43.800 42.255 1.545
RESID 55 (F): H 9.279 9.279 7.986 1.293
RESID 56 (E): N 120.300 120.300 119.108 1.192
RESID 56 (E): HA 3.959 3.959 3.959 0.000
RESID 56 (E): C 177.300 177.300 175.908 1.392
RESID 56 (E): CA 56.000 56.000 57.901 -1.901
RESID 56 (E): CB 27.400 27.400 28.096 -0.696
RESID 56 (E): H 9.731 9.731 9.137 0.594
RESID 57 (N): N 111.600 111.600 113.288 -1.688
RESID 57 (N): HA 4.296 4.296 4.541 -0.245
RESID 57 (N): C 173.300 173.300 174.950 -1.650
RESID 57 (N): CA 54.300 54.300 54.024 0.276
RESID 57 (N): CB 37.600 37.600 36.827 0.773
RESID 57 (N): H 9.146 9.146 8.942 0.204
RESID 58 (G): N 103.500 103.500 101.966 1.534
RESID 58 (G): CA 45.000 45.000 45.059 -0.059
RESID 58 (G): H 7.356 7.356 8.065 -0.709
RESID 59 (L): N 119.800 119.800 120.385 -0.585
RESID 59 (L): HA 4.299 4.299 4.209 0.090
RESID 59 (L): C 175.600 175.600 176.168 -0.568
RESID 59 (L): CA 56.600 56.600 56.786 -0.186
RESID 59 (L): CB 43.500 43.500 42.669 0.831
RESID 59 (L): H 7.341 7.341 7.292 0.049
RESID 60 (R): N 116.700 116.700 114.704 1.996
RESID 60 (R): HA 5.211 5.211 4.710 0.500
RESID 60 (R): C 173.700 173.700 174.230 -0.530
RESID 60 (R): CA 54.800 54.800 54.682 0.118
RESID 60 (R): CB 33.900 33.900 34.408 -0.508
RESID 60 (R): H 7.188 7.188 7.270 -0.082
RESID 61 (H): N 126.500 126.500 120.236 6.264
RESID 61 (H): HA 4.840 4.840 4.924 -0.084
RESID 61 (H): C 173.600 173.600 173.667 -0.067
RESID 61 (H): CA 56.800 56.800 55.665 1.135
RESID 61 (H): CB 35.900 35.900 31.635 4.265
RESID 61 (H): H 8.824 8.824 8.445 0.379
RESID 62 (L): N 124.100 124.100 127.321 -3.221
RESID 62 (L): HA 5.630 5.630 5.524 0.106
RESID 62 (L): C 173.200 173.200 174.106 -0.906
RESID 62 (L): CA 55.000 55.000 52.849 2.151
RESID 62 (L): CB 47.000 47.000 45.433 1.567
RESID 62 (L): H 9.040 9.040 8.517 0.523
RESID 63 (L): N 124.200 124.200 128.563 -4.363
RESID 63 (L): HA 4.521 4.521 4.756 -0.235
RESID 63 (L): C 173.600 173.600 174.980 -1.380
RESID 63 (L): CA 52.800 52.800 53.118 -0.318
RESID 63 (L): CB 42.700 42.700 44.126 -1.425
RESID 63 (L): H 8.350 8.350 8.107 0.243
RESID 64 (L): N 128.100 128.100 126.259 1.841
RESID 64 (L): HA 5.200 5.200 5.530 -0.330
RESID 64 (L): C 175.400 175.400 175.066 0.334
RESID 64 (L): CA 53.500 53.500 53.531 -0.030
RESID 64 (L): CB 44.700 44.700 44.117 0.583
RESID 64 (L): H 8.765 8.765 7.870 0.895
RESID 65 (L): N 125.700 125.700 121.346 4.354
RESID 65 (L): HA 5.110 5.110 4.891 0.219
RESID 65 (L): C 175.900 175.900 176.917 -1.017
RESID 65 (L): CA 53.100 53.100 53.507 -0.407
RESID 65 (L): CB 45.100 45.100 45.375 -0.275
RESID 65 (L): H 9.023 9.023 8.172 0.851
RESID 66 (K): N 118.000 118.000 118.281 -0.281
RESID 66 (K): HA 4.777 4.777 4.606 0.171
RESID 66 (K): C 174.700 174.700 175.210 -0.510
RESID 66 (K): CA 54.700 54.700 55.361 -0.661
RESID 66 (K): CB 36.700 36.700 35.654 1.046
RESID 66 (K): H 8.175 8.175 8.260 -0.085
RESID 67 (N): N 115.900 115.900 116.075 -0.175
RESID 67 (N): HA 4.006 4.006 4.376 -0.370
RESID 67 (N): C 176.200 176.200 175.065 1.135
RESID 67 (N): CA 53.900 53.900 54.014 -0.114
RESID 67 (N): CB 36.700 36.700 36.503 0.197
RESID 67 (N): H 8.667 8.667 8.631 0.036
RESID 68 (L): N 115.500 115.500 118.811 -3.311
RESID 68 (L): HA 4.020 4.020 4.227 -0.207
RESID 68 (L): C 177.700 177.700 176.733 0.967
RESID 68 (L): CA 56.400 56.400 56.098 0.302
RESID 68 (L): CB 43.700 43.700 42.376 1.324
RESID 68 (L): H 7.794 7.794 7.328 0.466
RESID 69 (R): N 122.400 122.400 120.830 1.570
RESID 69 (R): HA 4.790 4.790 4.632 0.158
RESID 69 (R): C 175.100 175.100 174.656 0.444
RESID 69 (R): CA 53.100 53.100 53.211 -0.111
RESID 69 (R): CB 30.500 30.500 31.073 -0.574
RESID 69 (R): H 9.456 9.456 8.310 1.146
RESID 70 (P): HA 4.173 4.173 4.612 -0.439
RESID 70 (P): C 178.300 178.300 178.719 -0.419
RESID 70 (P): CA 66.000 66.000 65.263 0.737
RESID 70 (P): CB 31.600 31.600 32.207 -0.607
RESID 71 (Q): N 114.200 114.200 119.220 -5.020
RESID 71 (Q): HA 4.263 4.263 4.058 0.205
RESID 71 (Q): C 175.400 175.400 177.468 -2.068
RESID 71 (Q): CA 57.400 57.400 58.361 -0.961
RESID 71 (Q): CB 28.000 28.000 27.858 0.142
RESID 71 (Q): H 8.810 8.810 8.463 0.346
RESID 72 (D): N 120.500 120.500 117.241 3.259
RESID 72 (D): HA 5.012 5.012 4.441 0.571
RESID 72 (D): C 175.300 175.300 176.856 -1.556
RESID 72 (D): CA 55.500 55.500 55.743 -0.243
RESID 72 (D): CB 41.500 41.500 40.707 0.793
RESID 72 (D): H 8.354 8.354 8.557 -0.203
RESID 73 (S): N 114.500 114.500 114.962 -0.462
RESID 73 (S): HA 4.842 4.842 4.363 0.479
RESID 73 (S): C 175.400 175.400 172.978 2.422
RESID 73 (S): CA 60.900 60.900 60.139 0.761
RESID 73 (S): CB 64.000 64.000 64.020 -0.020
RESID 73 (S): H 7.385 7.385 7.950 -0.565
RESID 74 (C): N 119.400 119.400 119.821 -0.421
RESID 74 (C): HA 4.984 4.984 4.593 0.391
RESID 74 (C): C 172.000 172.000 173.090 -1.090
RESID 74 (C): CA 57.100 57.100 57.748 -0.649
RESID 74 (C): CB 29.600 29.600 29.357 0.243
RESID 74 (C): H 8.633 8.633 8.471 0.162
RESID 75 (R): N 122.700 122.700 121.892 0.808
RESID 75 (R): HA 4.264 4.264 4.401 -0.137
RESID 75 (R): C 175.700 175.700 174.936 0.764
RESID 75 (R): CA 56.100 56.100 56.034 0.066
RESID 75 (R): CB 30.300 30.300 31.126 -0.826
RESID 75 (R): H 7.987 7.987 8.305 -0.318
RESID 76 (V): N 132.600 132.600 126.599 6.001
RESID 76 (V): HA 4.650 4.650 4.242 0.408
RESID 76 (V): C 175.000 175.000 174.320 0.680
RESID 76 (V): CA 61.900 61.900 60.820 1.080
RESID 76 (V): CB 33.600 33.600 33.989 -0.389
RESID 76 (V): H 9.191 9.191 7.986 1.205
RESID 77 (T): N 122.300 122.300 122.428 -0.128
RESID 77 (T): HA 4.980 4.980 4.569 0.411
RESID 77 (T): C 171.700 171.700 172.368 -0.668
RESID 77 (T): CA 61.600 61.600 61.421 0.179
RESID 77 (T): CB 72.300 72.300 71.528 0.772
RESID 77 (T): H 8.962 8.962 8.396 0.566
RESID 78 (F): N 127.400 127.400 128.058 -0.658
RESID 78 (F): HA 4.490 4.490 4.157 0.333
RESID 78 (F): C 172.200 172.200 171.990 0.210
RESID 78 (F): CA 56.800 56.800 55.108 1.692
RESID 78 (F): CB 40.400 40.400 41.008 -0.607
RESID 78 (F): H 8.905 8.905 8.361 0.544
RESID 79 (L): N 126.800 126.800 130.076 -3.276
RESID 79 (L): HA 4.814 4.814 4.386 0.428
RESID 79 (L): C 174.800 174.800 173.707 1.093
RESID 79 (L): CA 53.000 53.000 53.431 -0.431
RESID 79 (L): CB 46.100 46.100 43.876 2.224
RESID 79 (L): H 7.906 7.906 8.021 -0.115
RESID 80 (A): N 122.500 122.500 127.284 -4.784
RESID 80 (A): HA 4.108 4.108 4.740 -0.632
RESID 80 (A): C 176.900 176.900 177.281 -0.381
RESID 80 (A): CA 51.600 51.600 50.053 1.547
RESID 80 (A): CB 19.800 19.800 19.670 0.130
RESID 80 (A): H 7.921 7.921 7.189 0.732
RESID 81 (G): N 115.800 115.800 112.661 3.139
RESID 81 (G): C 174.500 174.500 173.947 0.553
RESID 81 (G): CA 47.300 47.300 45.214 2.086
RESID 81 (G): H 8.849 8.849 8.271 0.578
RESID 82 (D): N 126.400 126.400 120.376 6.024
RESID 82 (D): HA 4.450 4.450 4.343 0.107
RESID 82 (D): C 175.700 175.700 175.825 -0.125
RESID 82 (D): CA 54.200 54.200 55.963 -1.763
RESID 82 (D): CB 40.800 40.800 40.559 0.241
RESID 82 (D): H 8.657 8.657 8.362 0.295
RESID 83 (M): N 121.900 121.900 119.410 2.490
RESID 83 (M): HA 4.405 4.405 4.610 -0.205
RESID 83 (M): C 174.400 174.400 174.021 0.379
RESID 83 (M): CA 55.700 55.700 54.718 0.982
RESID 83 (M): CB 34.100 34.100 35.175 -1.075
RESID 83 (M): H 8.087 8.087 7.419 0.668
RESID 84 (V): N 121.700 121.700 119.131 2.569
RESID 84 (V): HA 5.010 5.010 4.726 0.284
RESID 84 (V): C 174.500 174.500 174.981 -0.481
RESID 84 (V): CA 60.400 60.400 59.305 1.095
RESID 84 (V): CB 35.300 35.300 33.362 1.938
RESID 84 (V): H 8.113 8.113 8.319 -0.206
RESID 85 (T): N 122.800 122.800 117.178 5.622
RESID 85 (T): HA 4.361 4.361 4.644 -0.283
RESID 85 (T): C 170.800 170.800 173.423 -2.623
RESID 85 (T): CA 60.600 60.600 60.870 -0.270
RESID 85 (T): CB 69.300 69.300 70.879 -1.579
RESID 85 (T): H 8.728 8.728 8.239 0.489
RESID 86 (S): N 121.300 121.300 120.105 1.195
RESID 86 (S): HA 5.853 5.853 4.905 0.948
RESID 86 (S): C 172.400 172.400 172.919 -0.519
RESID 86 (S): CA 56.900 56.900 57.513 -0.613
RESID 86 (S): CB 67.200 67.200 66.396 0.804
RESID 86 (S): H 8.229 8.229 8.419 -0.190
RESID 87 (A): N 124.800 124.800 127.372 -2.572
RESID 87 (A): HA 4.530 4.530 4.593 -0.063
RESID 87 (A): C 174.100 174.100 175.256 -1.156
RESID 87 (A): CA 51.700 51.700 51.210 0.490
RESID 87 (A): CB 22.500 22.500 21.581 0.919
RESID 87 (A): H 9.240 9.240 8.099 1.141
RESID 88 (F): N 116.500 116.500 118.475 -1.975
RESID 88 (F): HA 5.170 5.170 4.539 0.631
RESID 88 (F): C 174.700 174.700 175.512 -0.812
RESID 88 (F): CA 58.500 58.500 58.642 -0.142
RESID 88 (F): CB 41.800 41.800 40.381 1.419
RESID 88 (F): H 8.878 8.878 8.329 0.549
RESID 89 (L): N 124.700 124.700 120.892 3.808
RESID 89 (L): HA 5.449 5.449 5.009 0.440
RESID 89 (L): C 176.100 176.100 175.921 0.179
RESID 89 (L): CA 53.700 53.700 54.367 -0.667
RESID 89 (L): CB 44.600 44.600 45.790 -1.190
RESID 89 (L): H 9.306 9.306 8.280 1.026
RESID 90 (T): N 124.000 124.000 122.797 1.203
RESID 90 (T): HA 4.053 4.053 4.698 -0.645
RESID 90 (T): C 172.300 172.300 172.767 -0.467
RESID 90 (T): CA 61.900 61.900 61.694 0.206
RESID 90 (T): CB 70.700 70.700 71.390 -0.690
RESID 90 (T): H 8.993 8.993 8.805 0.188
RESID 91 (V): N 126.500 126.500 125.213 1.287
RESID 91 (V): HA 4.500 4.500 5.135 -0.635
RESID 91 (V): C 175.300 175.300 174.744 0.556
RESID 91 (V): CA 60.200 60.200 61.077 -0.877
RESID 91 (V): CB 42.500 42.500 35.862 6.638
RESID 91 (V): H 8.553 8.553 8.622 -0.069
RESID 92 (R): N 127.000 127.000 126.810 0.190
RESID 92 (R): HA 4.440 4.440 4.959 -0.519
RESID 92 (R): C 175.800 175.800 174.597 1.203
RESID 92 (R): CA 54.900 54.900 54.180 0.720
RESID 92 (R): CB 31.900 31.900 33.562 -1.661
RESID 92 (R): H 8.712 8.712 8.106 0.606
RESID 93 (G): N 110.400 110.400 108.080 2.320
RESID 93 (G): C 173.600 173.600 174.050 -0.450
RESID 93 (G): CA 44.900 44.900 45.104 -0.204
RESID 93 (G): H 8.665 8.665 8.636 0.029
RESID 95 (L): HA 3.998 3.998 4.561 -0.563
RESID 95 (L): C 176.600 176.600 177.433 -0.833
RESID 95 (L): CA 53.500 53.500 54.396 -0.896
RESID 95 (L): CB 44.000 44.000 43.562 0.438
RESID 96 (E): N 121.300 121.300 124.926 -3.626
RESID 96 (E): HA 4.263 4.263 4.163 0.100
RESID 96 (E): C 176.700 176.700 176.993 -0.293
RESID 96 (E): CA 57.900 57.900 57.804 0.096
RESID 96 (E): CB 29.800 29.800 30.377 -0.577
RESID 96 (E): H 8.040 8.040 8.633 -0.593
RESID 97 (H): N 119.900 119.900 114.286 5.614
RESID 97 (H): HA 4.033 4.033 4.473 -0.440
RESID 97 (H): C 175.300 175.300 173.679 1.621
RESID 97 (H): CA 56.700 56.700 56.545 0.155
RESID 97 (H): CB 31.100 31.100 30.605 0.496
RESID 97 (H): H 8.127 8.127 7.854 0.273
N HA C CA CB H
RESID 3 (K): 1.940 -0.178 2.391 -0.548 -1.070 0.509
RESID 4 (N): 0.036 -1.315 0.279 -0.156 -2.091 0.116
RESID 5 (T): -4.707 -0.155 -1.221 -1.302 0.798 0.576
RESID 6 (V): -6.540 0.185 -3.724 -1.715 -0.781 -0.348
RESID 7 (V): 0.805 -0.162 1.038 0.316 -0.492 0.365
RESID 8 (R): 0.938 0.019 -0.109 1.250 -0.461 -0.002
RESID 9 (G): 0.984 ----- -0.477 0.063 ----- 0.344
RESID 10 (L): -4.280 -0.081 0.423 0.101 0.755 -0.433
RESID 11 (E): 0.127 0.204 -0.496 -0.866 -0.444 -0.118
RESID 12 (N): -2.788 0.118 1.004 0.042 -0.254 0.155
RESID 13 (V): -0.430 -0.008 -0.158 0.678 0.902 0.549
RESID 14 (E): 0.477 -0.174 -0.382 0.043 -1.389 -0.048
RESID 15 (A): 1.136 0.093 0.100 -1.885 1.973 0.701
RESID 16 (L): 2.476 -0.246 -0.068 -0.516 0.784 0.262
RESID 17 (E): 0.477 0.304 -0.583 -0.509 -0.065 -0.027
RESID 18 (G): 1.294 ----- 0.907 -0.415 ----- 1.523
RESID 19 (G): 8.821 ----- -1.494 -0.477 ----- 0.945
RESID 20 (E): -4.626 0.809 0.969 -1.504 0.705 -0.704
RESID 21 (A): -5.319 -0.262 -1.868 -0.183 3.291 0.523
RESID 22 (L): 2.577 0.259 -0.868 -0.900 -0.224 -0.281
RESID 23 (F): 1.242 0.571 -1.912 0.260 1.387 0.834
RESID 24 (E): -4.344 1.066 0.071 -1.217 3.942 -0.394
RESID 25 (C): -5.544 0.135 -1.360 -1.796 1.234 0.775
RESID 26 (Q): -5.954 0.895 0.137 -1.551 2.515 -0.275
RESID 27 (L): 1.896 0.408 1.356 -0.566 -1.809 1.211
RESID 28 (S): -9.718 -0.361 3.381 1.530 0.574 0.486
RESID 29 (Q): -2.471 0.531 -0.878 -2.082 -2.000 0.701
RESID 30 (P): ----- -0.478 ----- -1.023 -0.103 -----
RESID 31 (E): 4.784 0.061 -1.563 0.861 -0.253 -0.915
RESID 32 (V): -3.098 -0.026 1.167 -2.566 0.443 -0.168
RESID 33 (A): -6.287 0.297 0.911 0.733 3.124 0.074
RESID 34 (A): -0.262 -0.288 0.206 0.001 -0.657 0.399
RESID 35 (H): ----- -0.394 ----- 0.683 1.034 -----
RESID 36 (T): -2.486 -0.504 -2.745 -0.276 3.221 -0.200
RESID 37 (W): -4.048 0.454 1.020 -0.809 0.612 -0.335
RESID 38 (L): -4.289 -0.293 0.229 -0.306 2.887 1.502
RESID 39 (L): -2.417 0.265 1.379 -0.830 -1.345 0.054
RESID 40 (D): 6.801 -0.281 -1.936 3.058 -1.492 1.605
RESID 41 (D): 8.027 0.053 ----- ----- ----- -1.274
RESID 42 (E): 3.179 0.201 -0.086 -0.120 -0.714 -0.352
RESID 43 (P): ----- 0.569 ----- -0.033 -0.303 -----
RESID 44 (V): -1.243 0.105 -1.449 -1.541 3.465 0.181
RESID 45 (R): 0.651 0.480 -1.759 -2.433 0.450 0.125
RESID 46 (T): 5.417 0.229 0.250 0.272 1.483 0.523
RESID 47 (S): 6.318 0.066 -0.430 0.572 0.817 1.489
RESID 48 (E): -1.602 0.092 -0.788 0.185 -0.521 0.496
RESID 49 (N): -3.156 0.359 -0.071 -1.145 0.931 0.125
RESID 50 (A): 5.063 0.640 0.081 0.021 0.467 -0.333
RESID 51 (E): -0.718 -0.016 -0.159 -0.750 -0.690 1.001
RESID 52 (V): 0.238 0.550 0.566 -0.399 1.374 -0.479
RESID 53 (V): -1.145 0.270 1.353 0.138 2.416 0.979
RESID 54 (F): -2.236 0.430 0.153 0.676 -0.290 0.197
RESID 55 (F): 0.716 0.362 1.786 -0.926 1.545 1.293
RESID 56 (E): 1.192 0.000 1.392 -1.901 -0.696 0.594
RESID 57 (N): -1.688 -0.245 -1.650 0.276 0.773 0.204
RESID 58 (G): 1.534 ----- ----- -0.059 ----- -0.709
RESID 59 (L): -0.585 0.090 -0.568 -0.186 0.831 0.049
RESID 60 (R): 1.996 0.500 -0.530 0.118 -0.508 -0.082
RESID 61 (H): 6.264 -0.084 -0.067 1.135 4.265 0.379
RESID 62 (L): -3.221 0.106 -0.906 2.151 1.567 0.523
RESID 63 (L): -4.363 -0.235 -1.380 -0.318 -1.425 0.243
RESID 64 (L): 1.841 -0.330 0.334 -0.030 0.583 0.895
RESID 65 (L): 4.354 0.219 -1.017 -0.407 -0.275 0.851
RESID 66 (K): -0.281 0.171 -0.510 -0.661 1.046 -0.085
RESID 67 (N): -0.175 -0.370 1.135 -0.114 0.197 0.036
RESID 68 (L): -3.311 -0.207 0.967 0.302 1.324 0.466
RESID 69 (R): 1.570 0.158 0.444 -0.111 -0.574 1.146
RESID 70 (P): ----- -0.439 -0.419 0.737 -0.607 -----
RESID 71 (Q): -5.020 0.205 -2.068 -0.961 0.142 0.346
RESID 72 (D): 3.259 0.571 -1.556 -0.243 0.793 -0.203
RESID 73 (S): -0.462 0.479 2.422 0.761 -0.020 -0.565
RESID 74 (C): -0.421 0.391 -1.090 -0.649 0.243 0.162
RESID 75 (R): 0.808 -0.137 0.764 0.066 -0.826 -0.318
RESID 76 (V): 6.001 0.408 0.680 1.080 -0.389 1.205
RESID 77 (T): -0.128 0.411 -0.668 0.179 0.772 0.566
RESID 78 (F): -0.658 0.333 0.210 1.692 -0.607 0.544
RESID 79 (L): -3.276 0.428 1.093 -0.431 2.224 -0.115
RESID 80 (A): -4.784 -0.632 -0.381 1.547 0.130 0.732
RESID 81 (G): 3.139 ----- 0.553 2.086 ----- 0.578
RESID 82 (D): 6.024 0.107 -0.125 -1.763 0.241 0.295
RESID 83 (M): 2.490 -0.205 0.379 0.982 -1.075 0.668
RESID 84 (V): 2.569 0.284 -0.481 1.095 1.938 -0.206
RESID 85 (T): 5.622 -0.283 -2.623 -0.270 -1.579 0.489
RESID 86 (S): 1.195 0.948 -0.519 -0.613 0.804 -0.190
RESID 87 (A): -2.572 -0.063 -1.156 0.490 0.919 1.141
RESID 88 (F): -1.975 0.631 -0.812 -0.142 1.419 0.549
RESID 89 (L): 3.808 0.440 0.179 -0.667 -1.190 1.026
RESID 90 (T): 1.203 -0.645 -0.467 0.206 -0.690 0.188
RESID 91 (V): 1.287 -0.635 0.556 -0.877 6.638 -0.069
RESID 92 (R): 0.190 -0.519 1.203 0.720 -1.661 0.606
RESID 93 (G): 2.320 ----- -0.450 -0.204 ----- 0.029
RESID 95 (L): ----- -0.563 -0.833 -0.896 0.438 -----
RESID 96 (E): -3.626 0.100 -0.293 0.096 -0.577 -0.593
RESID 97 (H): 5.614 -0.440 1.621 0.155 0.496 0.273
DATA CS_STAT_INFO N RMS: 3.623 ppm Count: 90 Average Difference: -0.045 +/- 3.643 ppm
DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 101 Average Difference: -0.088 +/- 0.408 ppm
DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 90 Average Difference: 0.126 +/- 1.189 ppm
DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 94 Average Difference: 0.166 +/- 0.995 ppm
DATA CS_STAT_INFO CB RMS: 1.581 ppm Count: 88 Average Difference: -0.450 +/- 1.524 ppm
DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 90 Average Difference: -0.283 +/- 0.577 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 127.519 -1.419
RESID 2 (A): HA 4.374 4.374 4.340 0.034
RESID 2 (A): C 177.500 177.500 176.192 1.308
RESID 2 (A): CA 52.400 52.400 53.330 -0.930
RESID 2 (A): CB 19.200 19.200 19.915 -0.715
RESID 2 (A): H 8.204 8.204 8.655 -0.451
RESID 3 (K): N 121.500 121.500 119.787 1.713
RESID 3 (K): HA 4.250 4.250 4.543 -0.293
RESID 3 (K): C 176.100 176.100 174.029 2.071
RESID 3 (K): CA 56.200 56.200 56.468 -0.268
RESID 3 (K): CB 32.800 32.800 35.441 -2.641
RESID 3 (K): H 8.364 8.364 8.137 0.227
RESID 4 (N): N 122.700 122.700 122.596 0.104
RESID 4 (N): HA 4.554 4.554 5.619 -1.065
RESID 4 (N): C 174.600 174.600 174.322 0.278
RESID 4 (N): CA 51.900 51.900 52.911 -1.012
RESID 4 (N): CB 38.300 38.300 40.562 -2.262
RESID 4 (N): H 8.534 8.534 8.490 0.044
RESID 5 (T): N 113.900 113.900 122.227 -8.327
RESID 5 (T): HA 4.463 4.463 4.492 -0.029
RESID 5 (T): C 172.200 172.200 173.067 -0.867
RESID 5 (T): CA 60.400 60.400 61.614 -1.214
RESID 5 (T): CB 72.700 72.700 71.427 1.273
RESID 5 (T): H 8.886 8.886 8.374 0.512
RESID 6 (V): N 121.100 121.100 128.398 -7.298
RESID 6 (V): HA 3.980 3.980 3.830 0.150
RESID 6 (V): C 172.200 172.200 175.221 -3.021
RESID 6 (V): CA 62.500 62.500 63.067 -0.567
RESID 6 (V): CB 31.400 31.400 32.314 -0.914
RESID 6 (V): H 8.428 8.428 8.574 -0.146
RESID 7 (V): N 129.400 129.400 129.401 -0.001
RESID 7 (V): HA 3.980 3.980 4.119 -0.139
RESID 7 (V): C 176.500 176.500 175.617 0.883
RESID 7 (V): CA 64.400 64.400 64.295 0.105
RESID 7 (V): CB 32.300 32.300 32.560 -0.260
RESID 7 (V): H 8.860 8.860 8.729 0.131
RESID 8 (R): N 120.500 120.500 117.860 2.640
RESID 8 (R): HA 4.558 4.558 4.496 0.062
RESID 8 (R): C 174.800 174.800 174.564 0.236
RESID 8 (R): CA 56.300 56.300 54.989 1.312
RESID 8 (R): CB 32.500 32.500 33.350 -0.850
RESID 8 (R): H 7.724 7.724 7.688 0.036
RESID 9 (G): N 112.800 112.800 109.784 3.016
RESID 9 (G): C 173.300 173.300 173.596 -0.296
RESID 9 (G): CA 43.800 43.800 43.319 0.480
RESID 9 (G): H 8.727 8.727 8.303 0.424
RESID 10 (L): N 115.400 115.400 121.368 -5.968
RESID 10 (L): HA 4.460 4.460 4.497 -0.037
RESID 10 (L): C 177.000 177.000 176.303 0.697
RESID 10 (L): CA 55.100 55.100 55.361 -0.261
RESID 10 (L): CB 43.500 43.500 42.646 0.854
RESID 10 (L): H 7.851 7.851 7.820 0.031
RESID 11 (E): N 120.400 120.400 120.406 -0.006
RESID 11 (E): HA 4.726 4.726 4.577 0.149
RESID 11 (E): C 175.100 175.100 175.720 -0.620
RESID 11 (E): CA 54.200 54.200 54.848 -0.648
RESID 11 (E): CB 32.700 32.700 33.508 -0.808
RESID 11 (E): H 8.507 8.507 8.571 -0.064
RESID 12 (N): N 118.600 118.600 118.964 -0.364
RESID 12 (N): HA 5.113 5.113 4.939 0.174
RESID 12 (N): C 176.100 176.100 174.792 1.308
RESID 12 (N): CA 53.800 53.800 53.457 0.343
RESID 12 (N): CB 38.700 38.700 38.899 -0.199
RESID 12 (N): H 8.770 8.770 8.474 0.296
RESID 13 (V): N 120.300 120.300 121.455 -1.155
RESID 13 (V): HA 4.253 4.253 4.279 -0.026
RESID 13 (V): C 174.200 174.200 174.261 -0.061
RESID 13 (V): CA 62.200 62.200 61.536 0.664
RESID 13 (V): CB 36.200 36.200 34.639 1.562
RESID 13 (V): H 8.583 8.583 7.984 0.599
RESID 14 (E): N 128.100 128.100 128.252 -0.152
RESID 14 (E): HA 5.250 5.250 5.170 0.080
RESID 14 (E): C 174.700 174.700 174.904 -0.204
RESID 14 (E): CA 54.900 54.900 54.897 0.004
RESID 14 (E): CB 30.700 30.700 32.161 -1.461
RESID 14 (E): H 8.545 8.545 8.613 -0.068
RESID 15 (A): N 128.800 128.800 129.478 -0.678
RESID 15 (A): HA 4.760 4.760 4.789 -0.029
RESID 15 (A): C 175.100 175.100 175.285 -0.185
RESID 15 (A): CA 49.700 49.700 51.413 -1.712
RESID 15 (A): CB 23.500 23.500 21.712 1.788
RESID 15 (A): H 9.050 9.050 8.574 0.476
RESID 16 (L): N 121.300 121.300 119.079 2.221
RESID 16 (L): HA 4.710 4.710 4.822 -0.112
RESID 16 (L): C 176.600 176.600 176.451 0.149
RESID 16 (L): CA 53.300 53.300 53.720 -0.420
RESID 16 (L): CB 44.000 44.000 42.643 1.357
RESID 16 (L): H 8.530 8.530 8.337 0.193
RESID 17 (E): N 121.300 121.300 119.884 1.416
RESID 17 (E): HA 4.260 4.260 4.112 0.148
RESID 17 (E): C 176.700 176.700 177.830 -1.130
RESID 17 (E): CA 57.900 57.900 57.962 -0.062
RESID 17 (E): CB 29.800 29.800 29.798 0.002
RESID 17 (E): H 8.040 8.040 8.561 -0.521
RESID 18 (G): N 116.500 116.500 114.403 2.097
RESID 18 (G): C 174.900 174.900 174.397 0.503
RESID 18 (G): CA 44.900 44.900 45.481 -0.581
RESID 18 (G): H 9.925 9.925 8.376 1.549
RESID 19 (G): N 116.500 116.500 106.843 9.657
RESID 19 (G): C 171.000 171.000 172.342 -1.342
RESID 19 (G): CA 43.600 43.600 43.828 -0.228
RESID 19 (G): H 8.669 8.669 7.731 0.938
RESID 20 (E): N 113.700 113.700 118.183 -4.483
RESID 20 (E): HA 5.336 5.336 4.528 0.808
RESID 20 (E): C 175.600 175.600 174.813 0.787
RESID 20 (E): CA 53.500 53.500 54.725 -1.226
RESID 20 (E): CB 33.600 33.600 32.828 0.771
RESID 20 (E): H 7.760 7.760 8.539 -0.779
RESID 21 (A): N 120.400 120.400 125.041 -4.641
RESID 21 (A): HA 4.491 4.491 4.692 -0.201
RESID 21 (A): C 173.400 173.400 175.061 -1.661
RESID 21 (A): CA 51.100 51.100 51.569 -0.469
RESID 21 (A): CB 25.000 25.000 21.885 3.115
RESID 21 (A): H 8.846 8.846 8.305 0.541
RESID 22 (L): N 123.800 123.800 121.683 2.117
RESID 22 (L): HA 5.236 5.236 5.069 0.167
RESID 22 (L): C 175.000 175.000 176.078 -1.078
RESID 22 (L): CA 53.800 53.800 54.553 -0.753
RESID 22 (L): CB 45.000 45.000 44.191 0.809
RESID 22 (L): H 7.974 7.974 8.340 -0.366
RESID 23 (F): N 124.700 124.700 124.536 0.164
RESID 23 (F): HA 5.430 5.430 4.851 0.579
RESID 23 (F): C 173.200 173.200 174.816 -1.616
RESID 23 (F): CA 57.400 57.400 57.156 0.244
RESID 23 (F): CB 42.600 42.600 40.396 2.204
RESID 23 (F): H 9.272 9.272 8.542 0.730
RESID 24 (E): N 121.500 121.500 123.924 -2.424
RESID 24 (E): HA 5.780 5.780 5.639 0.141
RESID 24 (E): C 175.400 175.400 175.731 -0.331
RESID 24 (E): CA 54.800 54.800 54.439 0.361
RESID 24 (E): CB 34.300 34.300 32.497 1.803
RESID 24 (E): H 8.612 8.612 8.537 0.075
RESID 25 (C): N 119.800 119.800 121.074 -1.274
RESID 25 (C): HA 5.035 5.035 4.662 0.373
RESID 25 (C): C 172.400 172.400 173.799 -1.399
RESID 25 (C): CA 55.700 55.700 56.927 -1.227
RESID 25 (C): CB 30.900 30.900 31.316 -0.416
RESID 25 (C): H 9.201 9.201 8.331 0.870
RESID 26 (Q): N 121.800 121.800 121.476 0.324
RESID 26 (Q): HA 5.418 5.418 4.552 0.866
RESID 26 (Q): C 174.700 174.700 174.223 0.477
RESID 26 (Q): CA 54.000 54.000 54.900 -0.900
RESID 26 (Q): CB 32.300 32.300 29.335 2.965
RESID 26 (Q): H 8.705 8.705 8.497 0.208
RESID 27 (L): N 127.800 127.800 125.575 2.225
RESID 27 (L): HA 5.200 5.200 4.776 0.424
RESID 27 (L): C 176.300 176.300 174.739 1.561
RESID 27 (L): CA 53.100 53.100 53.540 -0.440
RESID 27 (L): CB 43.900 43.900 44.761 -0.861
RESID 27 (L): H 9.326 9.326 7.835 1.491
RESID 28 (S): N 113.100 113.100 121.601 -8.501
RESID 28 (S): HA 4.276 4.276 4.632 -0.356
RESID 28 (S): C 176.300 176.300 172.978 3.322
RESID 28 (S): CA 60.100 60.100 57.664 2.436
RESID 28 (S): CB 63.500 63.500 62.770 0.730
RESID 28 (S): H 8.834 8.834 8.389 0.445
RESID 29 (Q): N 121.400 121.400 126.145 -4.745
RESID 29 (Q): HA 5.403 5.403 4.917 0.486
RESID 29 (Q): C 172.800 172.800 173.883 -1.083
RESID 29 (Q): CA 52.300 52.300 54.275 -1.975
RESID 29 (Q): CB 29.100 29.100 31.697 -2.597
RESID 29 (Q): H 8.671 8.671 7.846 0.825
RESID 30 (P): HA 3.870 3.870 4.379 -0.509
RESID 30 (P): CA 63.600 63.600 63.902 -0.302
RESID 30 (P): CB 32.400 32.400 32.265 0.135
RESID 31 (E): N 121.500 121.500 115.437 6.063
RESID 31 (E): HA 4.456 4.456 4.537 -0.081
RESID 31 (E): C 174.000 174.000 174.214 -0.214
RESID 31 (E): CA 55.600 55.600 54.629 0.971
RESID 31 (E): CB 32.400 32.400 32.161 0.239
RESID 31 (E): H 7.745 7.745 7.873 -0.128
RESID 32 (V): N 114.400 114.400 122.346 -7.946
RESID 32 (V): HA 4.092 4.092 4.494 -0.402
RESID 32 (V): C 175.700 175.700 175.037 0.663
RESID 32 (V): CA 60.100 60.100 60.800 -0.700
RESID 32 (V): CB 32.400 32.400 32.603 -0.203
RESID 32 (V): H 8.135 8.135 8.449 -0.314
RESID 33 (A): N 125.700 125.700 130.712 -5.012
RESID 33 (A): HA 4.850 4.850 4.345 0.505
RESID 33 (A): C 177.800 177.800 176.856 0.944
RESID 33 (A): CA 53.700 53.700 53.039 0.661
RESID 33 (A): CB 22.300 22.300 19.242 3.058
RESID 33 (A): H 8.727 8.727 8.585 0.142
RESID 34 (A): N 123.100 123.100 123.022 0.078
RESID 34 (A): HA 4.260 4.260 4.539 -0.279
RESID 34 (A): C 176.500 176.500 175.145 1.355
RESID 34 (A): CA 51.900 51.900 52.192 -0.292
RESID 34 (A): CB 19.300 19.300 20.027 -0.728
RESID 34 (A): H 8.244 8.244 7.822 0.422
RESID 35 (H): HA 4.560 4.560 4.977 -0.417
RESID 35 (H): CA 55.700 55.700 53.964 1.736
RESID 35 (H): CB 32.000 32.000 31.680 0.320
RESID 36 (T): N 117.700 117.700 119.981 -2.281
RESID 36 (T): HA 4.221 4.221 4.578 -0.357
RESID 36 (T): C 170.500 170.500 172.712 -2.212
RESID 36 (T): CA 62.000 62.000 62.043 -0.043
RESID 36 (T): CB 72.600 72.600 70.557 2.043
RESID 36 (T): H 8.244 8.244 8.210 0.034
RESID 37 (W): N 124.900 124.900 129.788 -4.888
RESID 37 (W): HA 5.465 5.465 5.031 0.434
RESID 37 (W): C 176.000 176.000 173.823 2.177
RESID 37 (W): CA 55.700 55.700 55.436 0.264
RESID 37 (W): CB 31.500 31.500 30.823 0.677
RESID 37 (W): H 8.729 8.729 8.823 -0.094
RESID 38 (L): N 120.900 120.900 128.676 -7.776
RESID 38 (L): HA 4.420 4.420 4.660 -0.240
RESID 38 (L): C 176.000 176.000 175.961 0.039
RESID 38 (L): CA 54.000 54.000 54.095 -0.095
RESID 38 (L): CB 45.800 45.800 43.005 2.795
RESID 38 (L): H 9.631 9.631 8.147 1.484
RESID 39 (L): N 120.200 120.200 122.136 -1.936
RESID 39 (L): HA 4.960 4.960 4.788 0.172
RESID 39 (L): C 178.000 178.000 176.851 1.149
RESID 39 (L): CA 53.400 53.400 54.144 -0.744
RESID 39 (L): CB 39.600 39.600 41.331 -1.731
RESID 39 (L): H 8.465 8.465 8.377 0.088
RESID 40 (D): N 126.400 126.400 119.787 6.613
RESID 40 (D): HA 4.190 4.190 4.363 -0.173
RESID 40 (D): C 175.200 175.200 177.475 -2.275
RESID 40 (D): CA 57.100 57.100 54.919 2.181
RESID 40 (D): CB 39.400 39.400 41.544 -2.144
RESID 40 (D): H 9.825 9.825 8.104 1.721
RESID 41 (D): N 125.700 125.700 123.243 2.457
RESID 41 (D): HA 4.480 4.480 4.573 -0.093
RESID 41 (D): H 7.359 7.359 8.647 -1.288
RESID 42 (E): N 122.700 122.700 119.157 3.543
RESID 42 (E): HA 4.939 4.939 4.715 0.224
RESID 42 (E): C 173.900 173.900 174.086 -0.186
RESID 42 (E): CA 52.900 52.900 53.148 -0.248
RESID 42 (E): CB 31.300 31.300 31.576 -0.276
RESID 42 (E): H 8.107 8.107 8.107 -0.000
RESID 43 (P): HA 5.000 5.000 4.298 0.702
RESID 43 (P): CA 62.700 62.700 62.735 -0.035
RESID 43 (P): CB 32.000 32.000 32.256 -0.256
RESID 44 (V): N 122.800 122.800 124.518 -1.718
RESID 44 (V): HA 4.161 4.161 3.946 0.215
RESID 44 (V): C 173.700 173.700 174.578 -0.878
RESID 44 (V): CA 61.300 61.300 61.901 -0.601
RESID 44 (V): CB 33.600 33.600 30.924 2.676
RESID 44 (V): H 8.416 8.416 8.191 0.225
RESID 45 (R): N 124.800 124.800 126.238 -1.438
RESID 45 (R): HA 4.884 4.884 4.438 0.446
RESID 45 (R): C 174.200 174.200 175.505 -1.305
RESID 45 (R): CA 54.000 54.000 56.410 -2.410
RESID 45 (R): CB 31.500 31.500 31.369 0.131
RESID 45 (R): H 8.141 8.141 8.002 0.139
RESID 46 (T): N 118.400 118.400 113.038 5.362
RESID 46 (T): HA 4.230 4.230 4.017 0.213
RESID 46 (T): C 174.400 174.400 173.647 0.753
RESID 46 (T): CA 64.200 64.200 63.876 0.324
RESID 46 (T): CB 69.200 69.200 67.484 1.716
RESID 46 (T): H 8.621 8.621 8.091 0.530
RESID 47 (S): N 121.800 121.800 116.661 5.139
RESID 47 (S): HA 4.753 4.753 4.614 0.139
RESID 47 (S): C 174.800 174.800 175.578 -0.778
RESID 47 (S): CA 58.300 58.300 56.664 1.636
RESID 47 (S): CB 64.600 64.600 64.907 -0.307
RESID 47 (S): H 9.390 9.390 7.909 1.481
RESID 48 (E): N 119.900 119.900 120.907 -1.007
RESID 48 (E): HA 4.090 4.090 4.004 0.086
RESID 48 (E): C 176.800 176.800 177.615 -0.815
RESID 48 (E): CA 59.700 59.700 59.253 0.447
RESID 48 (E): CB 29.100 29.100 29.355 -0.255
RESID 48 (E): H 9.136 9.136 8.683 0.453
RESID 49 (N): N 113.000 113.000 116.919 -3.919
RESID 49 (N): HA 4.890 4.890 4.537 0.353
RESID 49 (N): C 173.800 173.800 173.778 0.022
RESID 49 (N): CA 52.700 52.700 53.902 -1.202
RESID 49 (N): CB 39.600 39.600 39.170 0.430
RESID 49 (N): H 8.223 8.223 7.589 0.634
RESID 50 (A): N 123.500 123.500 118.704 4.796
RESID 50 (A): HA 5.385 5.385 4.669 0.716
RESID 50 (A): C 175.000 175.000 174.879 0.121
RESID 50 (A): CA 52.000 52.000 51.955 0.045
RESID 50 (A): CB 21.700 21.700 20.647 1.053
RESID 50 (A): H 7.446 7.446 7.756 -0.310
RESID 51 (E): N 122.200 122.200 123.465 -1.265
RESID 51 (E): HA 4.630 4.630 4.610 0.020
RESID 51 (E): C 174.000 174.000 174.065 -0.065
RESID 51 (E): CA 55.300 55.300 56.293 -0.993
RESID 51 (E): CB 33.100 33.100 33.623 -0.523
RESID 51 (E): H 9.148 9.148 8.148 1.000
RESID 52 (V): N 124.100 124.100 123.389 0.711
RESID 52 (V): HA 4.560 4.560 4.829 -0.269
RESID 52 (V): C 176.000 176.000 175.745 0.255
RESID 52 (V): CA 61.400 61.400 61.470 -0.070
RESID 52 (V): CB 33.300 33.300 33.383 -0.083
RESID 52 (V): H 7.990 7.990 8.467 -0.477
RESID 53 (V): N 123.600 123.600 120.713 2.887
RESID 53 (V): HA 4.560 4.560 4.595 -0.035
RESID 53 (V): C 174.700 174.700 174.030 0.670
RESID 53 (V): CA 60.300 60.300 60.649 -0.349
RESID 53 (V): CB 36.800 36.800 35.050 1.750
RESID 53 (V): H 8.972 8.972 8.304 0.668
RESID 54 (F): N 119.000 119.000 125.167 -6.167
RESID 54 (F): HA 5.238 5.238 5.075 0.163
RESID 54 (F): C 173.200 173.200 175.188 -1.988
RESID 54 (F): CA 55.900 55.900 56.598 -0.698
RESID 54 (F): CB 40.900 40.900 40.528 0.372
RESID 54 (F): H 7.507 7.507 8.485 -0.978
RESID 55 (F): N 117.400 117.400 121.290 -3.890
RESID 55 (F): HA 5.008 5.008 4.737 0.272
RESID 55 (F): C 176.600 176.600 174.882 1.718
RESID 55 (F): CA 56.800 56.800 57.607 -0.807
RESID 55 (F): CB 43.800 43.800 42.408 1.392
RESID 55 (F): H 9.279 9.279 8.177 1.102
RESID 56 (E): N 120.300 120.300 120.420 -0.120
RESID 56 (E): HA 3.959 3.959 3.877 0.082
RESID 56 (E): C 177.300 177.300 176.233 1.067
RESID 56 (E): CA 56.000 56.000 57.777 -1.777
RESID 56 (E): CB 27.400 27.400 28.216 -0.816
RESID 56 (E): H 9.731 9.731 9.125 0.606
RESID 57 (N): N 111.600 111.600 114.979 -3.379
RESID 57 (N): HA 4.296 4.296 4.504 -0.208
RESID 57 (N): C 173.300 173.300 175.048 -1.748
RESID 57 (N): CA 54.300 54.300 53.553 0.746
RESID 57 (N): CB 37.600 37.600 37.628 -0.028
RESID 57 (N): H 9.146 9.146 8.676 0.470
RESID 58 (G): N 103.500 103.500 102.791 0.709
RESID 58 (G): CA 45.000 45.000 45.714 -0.714
RESID 58 (G): H 7.356 7.356 7.878 -0.522
RESID 59 (L): N 119.800 119.800 119.907 -0.107
RESID 59 (L): HA 4.299 4.299 4.151 0.148
RESID 59 (L): C 175.600 175.600 175.698 -0.098
RESID 59 (L): CA 56.600 56.600 56.431 0.169
RESID 59 (L): CB 43.500 43.500 42.603 0.897
RESID 59 (L): H 7.341 7.341 7.271 0.070
RESID 60 (R): N 116.700 116.700 114.082 2.618
RESID 60 (R): HA 5.211 5.211 4.729 0.482
RESID 60 (R): C 173.700 173.700 173.918 -0.218
RESID 60 (R): CA 54.800 54.800 54.416 0.384
RESID 60 (R): CB 33.900 33.900 34.763 -0.863
RESID 60 (R): H 7.188 7.188 7.077 0.111
RESID 61 (H): N 126.500 126.500 117.964 8.536
RESID 61 (H): HA 4.840 4.840 5.273 -0.433
RESID 61 (H): C 173.600 173.600 173.957 -0.357
RESID 61 (H): CA 56.800 56.800 55.321 1.479
RESID 61 (H): CB 35.900 35.900 33.417 2.483
RESID 61 (H): H 8.824 8.824 7.965 0.859
RESID 62 (L): N 124.100 124.100 122.958 1.142
RESID 62 (L): HA 5.630 5.630 5.195 0.435
RESID 62 (L): C 173.200 173.200 174.796 -1.596
RESID 62 (L): CA 55.000 55.000 54.346 0.654
RESID 62 (L): CB 47.000 47.000 45.837 1.163
RESID 62 (L): H 9.040 9.040 8.562 0.478
RESID 63 (L): N 124.200 124.200 124.451 -0.251
RESID 63 (L): HA 4.521 4.521 5.080 -0.559
RESID 63 (L): C 173.600 173.600 174.610 -1.010
RESID 63 (L): CA 52.800 52.800 53.671 -0.871
RESID 63 (L): CB 42.700 42.700 44.996 -2.296
RESID 63 (L): H 8.350 8.350 8.325 0.025
RESID 64 (L): N 128.100 128.100 128.882 -0.782
RESID 64 (L): HA 5.200 5.200 5.293 -0.093
RESID 64 (L): C 175.400 175.400 174.863 0.537
RESID 64 (L): CA 53.500 53.500 53.330 0.170
RESID 64 (L): CB 44.700 44.700 44.736 -0.036
RESID 64 (L): H 8.765 8.765 7.861 0.904
RESID 65 (L): N 125.700 125.700 124.370 1.330
RESID 65 (L): HA 5.110 5.110 4.805 0.305
RESID 65 (L): C 175.900 175.900 175.930 -0.030
RESID 65 (L): CA 53.100 53.100 53.473 -0.373
RESID 65 (L): CB 45.100 45.100 44.785 0.315
RESID 65 (L): H 9.023 9.023 8.233 0.790
RESID 66 (K): N 118.000 118.000 119.313 -1.313
RESID 66 (K): HA 4.777 4.777 4.482 0.295
RESID 66 (K): C 174.700 174.700 175.177 -0.477
RESID 66 (K): CA 54.700 54.700 55.330 -0.630
RESID 66 (K): CB 36.700 36.700 35.670 1.030
RESID 66 (K): H 8.175 8.175 8.504 -0.329
RESID 67 (N): N 115.900 115.900 117.559 -1.659
RESID 67 (N): HA 4.006 4.006 4.356 -0.350
RESID 67 (N): C 176.200 176.200 175.130 1.070
RESID 67 (N): CA 53.900 53.900 54.196 -0.296
RESID 67 (N): CB 36.700 36.700 36.699 0.001
RESID 67 (N): H 8.667 8.667 8.770 -0.103
RESID 68 (L): N 115.500 115.500 120.004 -4.504
RESID 68 (L): HA 4.020 4.020 4.272 -0.252
RESID 68 (L): C 177.700 177.700 176.942 0.758
RESID 68 (L): CA 56.400 56.400 55.540 0.860
RESID 68 (L): CB 43.700 43.700 40.954 2.746
RESID 68 (L): H 7.794 7.794 7.801 -0.007
RESID 69 (R): N 122.400 122.400 125.198 -2.798
RESID 69 (R): HA 4.790 4.790 5.054 -0.264
RESID 69 (R): C 175.100 175.100 175.360 -0.260
RESID 69 (R): CA 53.100 53.100 53.296 -0.196
RESID 69 (R): CB 30.500 30.500 30.950 -0.450
RESID 69 (R): H 9.456 9.456 7.818 1.638
RESID 70 (P): HA 4.173 4.173 4.395 -0.222
RESID 70 (P): C 178.300 178.300 178.787 -0.487
RESID 70 (P): CA 66.000 66.000 65.720 0.280
RESID 70 (P): CB 31.600 31.600 32.142 -0.542
RESID 71 (Q): N 114.200 114.200 118.650 -4.450
RESID 71 (Q): HA 4.263 4.263 3.984 0.279
RESID 71 (Q): C 175.400 175.400 177.189 -1.789
RESID 71 (Q): CA 57.400 57.400 58.631 -1.231
RESID 71 (Q): CB 28.000 28.000 28.068 -0.068
RESID 71 (Q): H 8.810 8.810 8.418 0.392
RESID 72 (D): N 120.500 120.500 119.322 1.178
RESID 72 (D): HA 5.012 5.012 4.387 0.625
RESID 72 (D): C 175.300 175.300 177.267 -1.967
RESID 72 (D): CA 55.500 55.500 55.816 -0.315
RESID 72 (D): CB 41.500 41.500 40.484 1.016
RESID 72 (D): H 8.354 8.354 8.224 0.130
RESID 73 (S): N 114.500 114.500 116.319 -1.819
RESID 73 (S): HA 4.842 4.842 4.261 0.581
RESID 73 (S): C 175.400 175.400 173.961 1.439
RESID 73 (S): CA 60.900 60.900 59.551 1.349
RESID 73 (S): CB 64.000 64.000 63.778 0.222
RESID 73 (S): H 7.385 7.385 7.916 -0.531
RESID 74 (C): N 119.400 119.400 122.006 -2.606
RESID 74 (C): HA 4.984 4.984 4.604 0.380
RESID 74 (C): C 172.000 172.000 173.069 -1.069
RESID 74 (C): CA 57.100 57.100 57.786 -0.686
RESID 74 (C): CB 29.600 29.600 30.300 -0.700
RESID 74 (C): H 8.633 8.633 8.373 0.260
RESID 75 (R): N 122.700 122.700 121.118 1.582
RESID 75 (R): HA 4.264 4.264 4.390 -0.126
RESID 75 (R): C 175.700 175.700 175.338 0.362
RESID 75 (R): CA 56.100 56.100 55.428 0.672
RESID 75 (R): CB 30.300 30.300 30.605 -0.305
RESID 75 (R): H 7.987 7.987 8.306 -0.319
RESID 76 (V): N 132.600 132.600 127.746 4.854
RESID 76 (V): HA 4.650 4.650 4.310 0.340
RESID 76 (V): C 175.000 175.000 174.638 0.362
RESID 76 (V): CA 61.900 61.900 61.416 0.484
RESID 76 (V): CB 33.600 33.600 32.819 0.781
RESID 76 (V): H 9.191 9.191 7.980 1.211
RESID 77 (T): N 122.300 122.300 122.590 -0.290
RESID 77 (T): HA 4.980 4.980 4.741 0.239
RESID 77 (T): C 171.700 171.700 172.578 -0.878
RESID 77 (T): CA 61.600 61.600 61.549 0.051
RESID 77 (T): CB 72.300 72.300 71.459 0.841
RESID 77 (T): H 8.962 8.962 8.667 0.295
RESID 78 (F): N 127.400 127.400 127.725 -0.325
RESID 78 (F): HA 4.490 4.490 4.387 0.103
RESID 78 (F): C 172.200 172.200 172.511 -0.311
RESID 78 (F): CA 56.800 56.800 56.173 0.627
RESID 78 (F): CB 40.400 40.400 41.499 -1.099
RESID 78 (F): H 8.905 8.905 8.687 0.218
RESID 79 (L): N 126.800 126.800 130.172 -3.372
RESID 79 (L): HA 4.814 4.814 4.527 0.287
RESID 79 (L): C 174.800 174.800 173.676 1.124
RESID 79 (L): CA 53.000 53.000 53.407 -0.407
RESID 79 (L): CB 46.100 46.100 43.411 2.689
RESID 79 (L): H 7.906 7.906 7.789 0.117
RESID 80 (A): N 122.500 122.500 127.194 -4.694
RESID 80 (A): HA 4.108 4.108 4.568 -0.460
RESID 80 (A): C 176.900 176.900 177.322 -0.422
RESID 80 (A): CA 51.600 51.600 49.849 1.751
RESID 80 (A): CB 19.800 19.800 19.151 0.649
RESID 80 (A): H 7.921 7.921 7.529 0.392
RESID 81 (G): N 115.800 115.800 112.857 2.943
RESID 81 (G): C 174.500 174.500 174.154 0.346
RESID 81 (G): CA 47.300 47.300 45.336 1.964
RESID 81 (G): H 8.849 8.849 8.089 0.760
RESID 82 (D): N 126.400 126.400 121.667 4.733
RESID 82 (D): HA 4.450 4.450 4.368 0.082
RESID 82 (D): C 175.700 175.700 176.039 -0.339
RESID 82 (D): CA 54.200 54.200 55.941 -1.742
RESID 82 (D): CB 40.800 40.800 40.892 -0.092
RESID 82 (D): H 8.657 8.657 8.389 0.268
RESID 83 (M): N 121.900 121.900 119.610 2.290
RESID 83 (M): HA 4.405 4.405 4.694 -0.289
RESID 83 (M): C 174.400 174.400 174.332 0.068
RESID 83 (M): CA 55.700 55.700 54.683 1.017
RESID 83 (M): CB 34.100 34.100 33.656 0.445
RESID 83 (M): H 8.087 8.087 7.552 0.535
RESID 84 (V): N 121.700 121.700 119.572 2.128
RESID 84 (V): HA 5.010 5.010 5.319 -0.309
RESID 84 (V): C 174.500 174.500 175.534 -1.034
RESID 84 (V): CA 60.400 60.400 59.405 0.995
RESID 84 (V): CB 35.300 35.300 34.233 1.067
RESID 84 (V): H 8.113 8.113 8.306 -0.193
RESID 85 (T): N 122.800 122.800 117.664 5.136
RESID 85 (T): HA 4.361 4.361 4.683 -0.322
RESID 85 (T): C 170.800 170.800 172.611 -1.811
RESID 85 (T): CA 60.600 60.600 60.798 -0.198
RESID 85 (T): CB 69.300 69.300 71.601 -2.301
RESID 85 (T): H 8.728 8.728 8.447 0.281
RESID 86 (S): N 121.300 121.300 118.330 2.970
RESID 86 (S): HA 5.853 5.853 4.844 1.009
RESID 86 (S): C 172.400 172.400 172.462 -0.062
RESID 86 (S): CA 56.900 56.900 57.978 -1.078
RESID 86 (S): CB 67.200 67.200 64.877 2.323
RESID 86 (S): H 8.229 8.229 8.445 -0.216
RESID 87 (A): N 124.800 124.800 127.729 -2.929
RESID 87 (A): HA 4.530 4.530 4.684 -0.154
RESID 87 (A): C 174.100 174.100 175.474 -1.374
RESID 87 (A): CA 51.700 51.700 51.076 0.624
RESID 87 (A): CB 22.500 22.500 22.133 0.367
RESID 87 (A): H 9.240 9.240 7.940 1.300
RESID 88 (F): N 116.500 116.500 118.649 -2.149
RESID 88 (F): HA 5.170 5.170 4.547 0.623
RESID 88 (F): C 174.700 174.700 175.604 -0.904
RESID 88 (F): CA 58.500 58.500 58.839 -0.339
RESID 88 (F): CB 41.800 41.800 40.340 1.460
RESID 88 (F): H 8.878 8.878 8.583 0.295
RESID 89 (L): N 124.700 124.700 120.977 3.723
RESID 89 (L): HA 5.449 5.449 5.111 0.338
RESID 89 (L): C 176.100 176.100 175.991 0.109
RESID 89 (L): CA 53.700 53.700 54.171 -0.471
RESID 89 (L): CB 44.600 44.600 45.898 -1.298
RESID 89 (L): H 9.306 9.306 8.425 0.881
RESID 90 (T): N 124.000 124.000 122.084 1.916
RESID 90 (T): HA 4.053 4.053 4.710 -0.656
RESID 90 (T): C 172.300 172.300 172.617 -0.317
RESID 90 (T): CA 61.900 61.900 61.495 0.405
RESID 90 (T): CB 70.700 70.700 71.368 -0.668
RESID 90 (T): H 8.993 8.993 8.516 0.477
RESID 91 (V): N 126.500 126.500 125.265 1.235
RESID 91 (V): HA 4.500 4.500 4.986 -0.486
RESID 91 (V): C 175.300 175.300 175.597 -0.297
RESID 91 (V): CA 60.200 60.200 61.060 -0.860
RESID 91 (V): CB 42.500 42.500 34.869 7.631
RESID 91 (V): H 8.553 8.553 8.566 -0.013
RESID 92 (R): N 127.000 127.000 127.089 -0.089
RESID 92 (R): HA 4.440 4.440 4.467 -0.027
RESID 92 (R): C 175.800 175.800 176.258 -0.458
RESID 92 (R): CA 54.900 54.900 56.309 -1.409
RESID 92 (R): CB 31.900 31.900 31.581 0.319
RESID 92 (R): H 8.712 8.712 8.057 0.655
RESID 93 (G): N 110.400 110.400 107.080 3.320
RESID 93 (G): C 173.600 173.600 173.580 0.020
RESID 93 (G): CA 44.900 44.900 44.098 0.802
RESID 93 (G): H 8.665 8.665 8.306 0.359
RESID 95 (L): HA 3.998 3.998 4.479 -0.481
RESID 95 (L): C 176.600 176.600 176.260 0.340
RESID 95 (L): CA 53.500 53.500 53.715 -0.215
RESID 95 (L): CB 44.000 44.000 43.511 0.489
RESID 96 (E): N 121.300 121.300 123.062 -1.762
RESID 96 (E): HA 4.263 4.263 4.201 0.062
RESID 96 (E): C 176.700 176.700 175.429 1.271
RESID 96 (E): CA 57.900 57.900 55.841 2.059
RESID 96 (E): CB 29.800 29.800 29.991 -0.191
RESID 96 (E): H 8.040 8.040 8.565 -0.525
RESID 97 (H): N 119.900 119.900 121.293 -1.393
RESID 97 (H): HA 4.033 4.033 4.754 -0.721
RESID 97 (H): C 175.300 175.300 175.339 -0.039
RESID 97 (H): CA 56.700 56.700 56.308 0.392
RESID 97 (H): CB 31.100 31.100 30.806 0.294
RESID 97 (H): H 8.127 8.127 8.086 0.041
N HA C CA CB H
RESID 3 (K): 1.713 -0.293 2.071 -0.268 -2.641 0.227
RESID 4 (N): 0.104 -1.065 0.278 -1.012 -2.262 0.044
RESID 5 (T): -8.327 -0.029 -0.867 -1.214 1.273 0.512
RESID 6 (V): -7.298 0.150 -3.021 -0.567 -0.914 -0.146
RESID 7 (V): -0.001 -0.139 0.883 0.105 -0.260 0.131
RESID 8 (R): 2.640 0.062 0.236 1.312 -0.850 0.036
RESID 9 (G): 3.016 ----- -0.296 0.480 ----- 0.424
RESID 10 (L): -5.968 -0.037 0.697 -0.261 0.854 0.031
RESID 11 (E): -0.006 0.149 -0.620 -0.648 -0.808 -0.064
RESID 12 (N): -0.364 0.174 1.308 0.343 -0.199 0.296
RESID 13 (V): -1.155 -0.026 -0.061 0.664 1.562 0.599
RESID 14 (E): -0.152 0.080 -0.204 0.004 -1.461 -0.068
RESID 15 (A): -0.678 -0.029 -0.185 -1.712 1.788 0.476
RESID 16 (L): 2.221 -0.112 0.149 -0.420 1.357 0.193
RESID 17 (E): 1.416 0.148 -1.130 -0.062 0.002 -0.521
RESID 18 (G): 2.097 ----- 0.503 -0.581 ----- 1.549
RESID 19 (G): 9.657 ----- -1.342 -0.228 ----- 0.938
RESID 20 (E): -4.483 0.808 0.787 -1.226 0.771 -0.779
RESID 21 (A): -4.641 -0.201 -1.661 -0.469 3.115 0.541
RESID 22 (L): 2.117 0.167 -1.078 -0.753 0.809 -0.366
RESID 23 (F): 0.164 0.579 -1.616 0.244 2.204 0.730
RESID 24 (E): -2.424 0.141 -0.331 0.361 1.803 0.075
RESID 25 (C): -1.274 0.373 -1.399 -1.227 -0.416 0.870
RESID 26 (Q): 0.324 0.866 0.477 -0.900 2.965 0.208
RESID 27 (L): 2.225 0.424 1.561 -0.440 -0.861 1.491
RESID 28 (S): -8.501 -0.356 3.322 2.436 0.730 0.445
RESID 29 (Q): -4.745 0.486 -1.083 -1.975 -2.597 0.825
RESID 30 (P): ----- -0.509 ----- -0.302 0.135 -----
RESID 31 (E): 6.063 -0.081 -0.214 0.971 0.239 -0.128
RESID 32 (V): -7.946 -0.402 0.663 -0.700 -0.203 -0.314
RESID 33 (A): -5.012 0.505 0.944 0.661 3.058 0.142
RESID 34 (A): 0.078 -0.279 1.355 -0.292 -0.728 0.422
RESID 35 (H): ----- -0.417 ----- 1.736 0.320 -----
RESID 36 (T): -2.281 -0.357 -2.212 -0.043 2.043 0.034
RESID 37 (W): -4.888 0.434 2.177 0.264 0.677 -0.094
RESID 38 (L): -7.776 -0.240 0.039 -0.095 2.795 1.484
RESID 39 (L): -1.936 0.172 1.149 -0.744 -1.731 0.088
RESID 40 (D): 6.613 -0.173 -2.275 2.181 -2.144 1.721
RESID 41 (D): 2.457 -0.093 ----- ----- ----- -1.288
RESID 42 (E): 3.543 0.224 -0.186 -0.248 -0.276 -0.000
RESID 43 (P): ----- 0.702 ----- -0.035 -0.256 -----
RESID 44 (V): -1.718 0.215 -0.878 -0.601 2.676 0.225
RESID 45 (R): -1.438 0.446 -1.305 -2.410 0.131 0.139
RESID 46 (T): 5.362 0.213 0.753 0.324 1.716 0.530
RESID 47 (S): 5.139 0.139 -0.778 1.636 -0.307 1.481
RESID 48 (E): -1.007 0.086 -0.815 0.447 -0.255 0.453
RESID 49 (N): -3.919 0.353 0.022 -1.202 0.430 0.634
RESID 50 (A): 4.796 0.716 0.121 0.045 1.053 -0.310
RESID 51 (E): -1.265 0.020 -0.065 -0.993 -0.523 1.000
RESID 52 (V): 0.711 -0.269 0.255 -0.070 -0.083 -0.477
RESID 53 (V): 2.887 -0.035 0.670 -0.349 1.750 0.668
RESID 54 (F): -6.167 0.163 -1.988 -0.698 0.372 -0.978
RESID 55 (F): -3.890 0.272 1.718 -0.807 1.392 1.102
RESID 56 (E): -0.120 0.082 1.067 -1.777 -0.816 0.606
RESID 57 (N): -3.379 -0.208 -1.748 0.746 -0.028 0.470
RESID 58 (G): 0.709 ----- ----- -0.714 ----- -0.522
RESID 59 (L): -0.107 0.148 -0.098 0.169 0.897 0.070
RESID 60 (R): 2.618 0.482 -0.218 0.384 -0.863 0.111
RESID 61 (H): 8.536 -0.433 -0.357 1.479 2.483 0.859
RESID 62 (L): 1.142 0.435 -1.596 0.654 1.163 0.478
RESID 63 (L): -0.251 -0.559 -1.010 -0.871 -2.296 0.025
RESID 64 (L): -0.782 -0.093 0.537 0.170 -0.036 0.904
RESID 65 (L): 1.330 0.305 -0.030 -0.373 0.315 0.790
RESID 66 (K): -1.313 0.295 -0.477 -0.630 1.030 -0.329
RESID 67 (N): -1.659 -0.350 1.070 -0.296 0.001 -0.103
RESID 68 (L): -4.504 -0.252 0.758 0.860 2.746 -0.007
RESID 69 (R): -2.798 -0.264 -0.260 -0.196 -0.450 1.638
RESID 70 (P): ----- -0.222 -0.487 0.280 -0.542 -----
RESID 71 (Q): -4.450 0.279 -1.789 -1.231 -0.068 0.392
RESID 72 (D): 1.178 0.625 -1.967 -0.315 1.016 0.130
RESID 73 (S): -1.819 0.581 1.439 1.349 0.222 -0.531
RESID 74 (C): -2.606 0.380 -1.069 -0.686 -0.700 0.260
RESID 75 (R): 1.582 -0.126 0.362 0.672 -0.305 -0.319
RESID 76 (V): 4.854 0.340 0.362 0.484 0.781 1.211
RESID 77 (T): -0.290 0.239 -0.878 0.051 0.841 0.295
RESID 78 (F): -0.325 0.103 -0.311 0.627 -1.099 0.218
RESID 79 (L): -3.372 0.287 1.124 -0.407 2.689 0.117
RESID 80 (A): -4.694 -0.460 -0.422 1.751 0.649 0.392
RESID 81 (G): 2.943 ----- 0.346 1.964 ----- 0.760
RESID 82 (D): 4.733 0.082 -0.339 -1.742 -0.092 0.268
RESID 83 (M): 2.290 -0.289 0.068 1.017 0.445 0.535
RESID 84 (V): 2.128 -0.309 -1.034 0.995 1.067 -0.193
RESID 85 (T): 5.136 -0.322 -1.811 -0.198 -2.301 0.281
RESID 86 (S): 2.970 1.009 -0.062 -1.078 2.323 -0.216
RESID 87 (A): -2.929 -0.154 -1.374 0.624 0.367 1.300
RESID 88 (F): -2.149 0.623 -0.904 -0.339 1.460 0.295
RESID 89 (L): 3.723 0.338 0.109 -0.471 -1.298 0.881
RESID 90 (T): 1.916 -0.656 -0.317 0.405 -0.668 0.477
RESID 91 (V): 1.235 -0.486 -0.297 -0.860 7.631 -0.013
RESID 92 (R): -0.089 -0.027 -0.458 -1.409 0.319 0.655
RESID 93 (G): 3.320 ----- 0.020 0.802 ----- 0.359
RESID 95 (L): ----- -0.481 0.340 -0.215 0.489 -----
RESID 96 (E): -1.762 0.062 1.271 2.059 -0.191 -0.525
RESID 97 (H): -1.393 -0.721 -0.039 0.392 0.294 0.041
DATA CS_STAT_INFO N RMS: 3.691 ppm Count: 90 Average Difference: 0.264 +/- 3.703 ppm
DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 101 Average Difference: -0.051 +/- 0.390 ppm
DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 90 Average Difference: 0.140 +/- 1.107 ppm
DATA CS_STAT_INFO CA RMS: 0.950 ppm Count: 94 Average Difference: 0.065 +/- 0.952 ppm
DATA CS_STAT_INFO CB RMS: 1.586 ppm Count: 88 Average Difference: -0.398 +/- 1.544 ppm
DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 90 Average Difference: -0.298 +/- 0.580 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 123.853 2.247
RESID 2 (A): HA 4.374 4.374 4.380 -0.006
RESID 2 (A): C 177.500 177.500 176.171 1.329
RESID 2 (A): CA 52.400 52.400 53.217 -0.817
RESID 2 (A): CB 19.200 19.200 19.754 -0.554
RESID 2 (A): H 8.204 8.204 8.349 -0.145
RESID 3 (K): N 121.500 121.500 118.930 2.570
RESID 3 (K): HA 4.250 4.250 4.500 -0.250
RESID 3 (K): C 176.100 176.100 173.889 2.211
RESID 3 (K): CA 56.200 56.200 56.715 -0.515
RESID 3 (K): CB 32.800 32.800 34.999 -2.199
RESID 3 (K): H 8.364 8.364 7.976 0.388
RESID 4 (N): N 122.700 122.700 121.843 0.857
RESID 4 (N): HA 4.554 4.554 5.607 -1.053
RESID 4 (N): C 174.600 174.600 174.528 0.072
RESID 4 (N): CA 51.900 51.900 52.395 -0.495
RESID 4 (N): CB 38.300 38.300 40.780 -2.480
RESID 4 (N): H 8.534 8.534 8.357 0.177
RESID 5 (T): N 113.900 113.900 119.881 -5.981
RESID 5 (T): HA 4.463 4.463 4.404 0.059
RESID 5 (T): C 172.200 172.200 173.453 -1.253
RESID 5 (T): CA 60.400 60.400 61.846 -1.446
RESID 5 (T): CB 72.700 72.700 71.312 1.388
RESID 5 (T): H 8.886 8.886 8.229 0.657
RESID 6 (V): N 121.100 121.100 128.598 -7.498
RESID 6 (V): HA 3.980 3.980 3.870 0.110
RESID 6 (V): C 172.200 172.200 175.497 -3.297
RESID 6 (V): CA 62.500 62.500 63.551 -1.051
RESID 6 (V): CB 31.400 31.400 32.060 -0.661
RESID 6 (V): H 8.428 8.428 8.759 -0.331
RESID 7 (V): N 129.400 129.400 129.742 -0.342
RESID 7 (V): HA 3.980 3.980 4.127 -0.147
RESID 7 (V): C 176.500 176.500 175.362 1.138
RESID 7 (V): CA 64.400 64.400 64.383 0.017
RESID 7 (V): CB 32.300 32.300 32.600 -0.300
RESID 7 (V): H 8.860 8.860 8.614 0.246
RESID 8 (R): N 120.500 120.500 117.825 2.675
RESID 8 (R): HA 4.558 4.558 4.492 0.066
RESID 8 (R): C 174.800 174.800 174.716 0.084
RESID 8 (R): CA 56.300 56.300 54.883 1.417
RESID 8 (R): CB 32.500 32.500 33.230 -0.730
RESID 8 (R): H 7.724 7.724 7.649 0.075
RESID 9 (G): N 112.800 112.800 109.487 3.313
RESID 9 (G): C 173.300 173.300 173.263 0.037
RESID 9 (G): CA 43.800 43.800 43.417 0.383
RESID 9 (G): H 8.727 8.727 8.339 0.388
RESID 10 (L): N 115.400 115.400 120.453 -5.053
RESID 10 (L): HA 4.460 4.460 4.525 -0.065
RESID 10 (L): C 177.000 177.000 176.663 0.337
RESID 10 (L): CA 55.100 55.100 54.985 0.115
RESID 10 (L): CB 43.500 43.500 43.008 0.492
RESID 10 (L): H 7.851 7.851 7.756 0.095
RESID 11 (E): N 120.400 120.400 118.971 1.429
RESID 11 (E): HA 4.726 4.726 4.527 0.199
RESID 11 (E): C 175.100 175.100 175.557 -0.457
RESID 11 (E): CA 54.200 54.200 54.679 -0.479
RESID 11 (E): CB 32.700 32.700 33.084 -0.384
RESID 11 (E): H 8.507 8.507 8.399 0.108
RESID 12 (N): N 118.600 118.600 119.246 -0.646
RESID 12 (N): HA 5.113 5.113 5.091 0.022
RESID 12 (N): C 176.100 176.100 175.008 1.092
RESID 12 (N): CA 53.800 53.800 54.174 -0.374
RESID 12 (N): CB 38.700 38.700 39.564 -0.864
RESID 12 (N): H 8.770 8.770 8.517 0.253
RESID 13 (V): N 120.300 120.300 122.377 -2.077
RESID 13 (V): HA 4.253 4.253 4.216 0.037
RESID 13 (V): C 174.200 174.200 173.984 0.216
RESID 13 (V): CA 62.200 62.200 61.328 0.872
RESID 13 (V): CB 36.200 36.200 34.965 1.234
RESID 13 (V): H 8.583 8.583 8.308 0.275
RESID 14 (E): N 128.100 128.100 127.471 0.629
RESID 14 (E): HA 5.250 5.250 5.130 0.120
RESID 14 (E): C 174.700 174.700 175.099 -0.399
RESID 14 (E): CA 54.900 54.900 55.113 -0.213
RESID 14 (E): CB 30.700 30.700 31.736 -1.036
RESID 14 (E): H 8.545 8.545 8.585 -0.040
RESID 15 (A): N 128.800 128.800 128.006 0.794
RESID 15 (A): HA 4.760 4.760 4.600 0.160
RESID 15 (A): C 175.100 175.100 175.066 0.034
RESID 15 (A): CA 49.700 49.700 51.747 -2.047
RESID 15 (A): CB 23.500 23.500 21.414 2.086
RESID 15 (A): H 9.050 9.050 8.574 0.476
RESID 16 (L): N 121.300 121.300 121.707 -0.407
RESID 16 (L): HA 4.710 4.710 4.358 0.352
RESID 16 (L): C 176.600 176.600 176.785 -0.185
RESID 16 (L): CA 53.300 53.300 54.169 -0.869
RESID 16 (L): CB 44.000 44.000 43.152 0.848
RESID 16 (L): H 8.530 8.530 8.429 0.101
RESID 17 (E): N 121.300 121.300 120.486 0.814
RESID 17 (E): HA 4.260 4.260 4.004 0.256
RESID 17 (E): C 176.700 176.700 177.924 -1.224
RESID 17 (E): CA 57.900 57.900 57.886 0.014
RESID 17 (E): CB 29.800 29.800 30.170 -0.370
RESID 17 (E): H 8.040 8.040 8.160 -0.120
RESID 18 (G): N 116.500 116.500 113.902 2.598
RESID 18 (G): C 174.900 174.900 173.969 0.931
RESID 18 (G): CA 44.900 44.900 45.011 -0.111
RESID 18 (G): H 9.925 9.925 8.582 1.343
RESID 19 (G): N 116.500 116.500 106.626 9.874
RESID 19 (G): C 171.000 171.000 172.334 -1.334
RESID 19 (G): CA 43.600 43.600 43.782 -0.183
RESID 19 (G): H 8.669 8.669 7.602 1.067
RESID 20 (E): N 113.700 113.700 118.390 -4.690
RESID 20 (E): HA 5.336 5.336 4.531 0.805
RESID 20 (E): C 175.600 175.600 174.900 0.700
RESID 20 (E): CA 53.500 53.500 54.742 -1.242
RESID 20 (E): CB 33.600 33.600 32.685 0.915
RESID 20 (E): H 7.760 7.760 8.536 -0.776
RESID 21 (A): N 120.400 120.400 125.953 -5.553
RESID 21 (A): HA 4.491 4.491 4.710 -0.219
RESID 21 (A): C 173.400 173.400 175.192 -1.792
RESID 21 (A): CA 51.100 51.100 51.562 -0.462
RESID 21 (A): CB 25.000 25.000 21.943 3.057
RESID 21 (A): H 8.846 8.846 8.289 0.557
RESID 22 (L): N 123.800 123.800 121.535 2.265
RESID 22 (L): HA 5.236 5.236 5.043 0.193
RESID 22 (L): C 175.000 175.000 175.990 -0.990
RESID 22 (L): CA 53.800 53.800 54.492 -0.692
RESID 22 (L): CB 45.000 45.000 43.956 1.044
RESID 22 (L): H 7.974 7.974 8.302 -0.328
RESID 23 (F): N 124.700 124.700 124.731 -0.031
RESID 23 (F): HA 5.430 5.430 4.840 0.590
RESID 23 (F): C 173.200 173.200 174.797 -1.597
RESID 23 (F): CA 57.400 57.400 57.235 0.165
RESID 23 (F): CB 42.600 42.600 40.198 2.402
RESID 23 (F): H 9.272 9.272 8.551 0.721
RESID 24 (E): N 121.500 121.500 123.536 -2.036
RESID 24 (E): HA 5.780 5.780 5.552 0.228
RESID 24 (E): C 175.400 175.400 175.557 -0.157
RESID 24 (E): CA 54.800 54.800 54.239 0.561
RESID 24 (E): CB 34.300 34.300 33.528 0.772
RESID 24 (E): H 8.612 8.612 8.488 0.124
RESID 25 (C): N 119.800 119.800 117.075 2.725
RESID 25 (C): HA 5.035 5.035 4.855 0.180
RESID 25 (C): C 172.400 172.400 173.431 -1.031
RESID 25 (C): CA 55.700 55.700 56.996 -1.296
RESID 25 (C): CB 30.900 30.900 31.729 -0.829
RESID 25 (C): H 9.201 9.201 8.137 1.064
RESID 26 (Q): N 121.800 121.800 119.882 1.918
RESID 26 (Q): HA 5.418 5.418 4.961 0.457
RESID 26 (Q): C 174.700 174.700 174.511 0.189
RESID 26 (Q): CA 54.000 54.000 54.676 -0.676
RESID 26 (Q): CB 32.300 32.300 30.130 2.170
RESID 26 (Q): H 8.705 8.705 8.535 0.170
RESID 27 (L): N 127.800 127.800 126.666 1.134
RESID 27 (L): HA 5.200 5.200 4.759 0.441
RESID 27 (L): C 176.300 176.300 175.201 1.099
RESID 27 (L): CA 53.100 53.100 53.675 -0.575
RESID 27 (L): CB 43.900 43.900 45.550 -1.651
RESID 27 (L): H 9.326 9.326 8.014 1.312
RESID 28 (S): N 113.100 113.100 121.459 -8.359
RESID 28 (S): HA 4.276 4.276 4.561 -0.285
RESID 28 (S): C 176.300 176.300 172.853 3.447
RESID 28 (S): CA 60.100 60.100 57.869 2.231
RESID 28 (S): CB 63.500 63.500 62.696 0.804
RESID 28 (S): H 8.834 8.834 8.431 0.403
RESID 29 (Q): N 121.400 121.400 126.012 -4.612
RESID 29 (Q): HA 5.403 5.403 4.710 0.693
RESID 29 (Q): C 172.800 172.800 173.455 -0.655
RESID 29 (Q): CA 52.300 52.300 54.431 -2.131
RESID 29 (Q): CB 29.100 29.100 30.749 -1.649
RESID 29 (Q): H 8.671 8.671 7.851 0.820
RESID 30 (P): HA 3.870 3.870 4.405 -0.535
RESID 30 (P): CA 63.600 63.600 63.633 -0.033
RESID 30 (P): CB 32.400 32.400 32.431 -0.031
RESID 31 (E): N 121.500 121.500 116.785 4.715
RESID 31 (E): HA 4.456 4.456 4.523 -0.067
RESID 31 (E): C 174.000 174.000 174.327 -0.327
RESID 31 (E): CA 55.600 55.600 55.113 0.487
RESID 31 (E): CB 32.400 32.400 31.876 0.524
RESID 31 (E): H 7.745 7.745 7.895 -0.150
RESID 32 (V): N 114.400 114.400 118.992 -4.592
RESID 32 (V): HA 4.092 4.092 4.397 -0.305
RESID 32 (V): C 175.700 175.700 175.380 0.320
RESID 32 (V): CA 60.100 60.100 61.160 -1.060
RESID 32 (V): CB 32.400 32.400 32.813 -0.413
RESID 32 (V): H 8.135 8.135 8.207 -0.072
RESID 33 (A): N 125.700 125.700 128.866 -3.166
RESID 33 (A): HA 4.850 4.850 4.379 0.471
RESID 33 (A): C 177.800 177.800 177.231 0.569
RESID 33 (A): CA 53.700 53.700 52.806 0.894
RESID 33 (A): CB 22.300 22.300 18.850 3.450
RESID 33 (A): H 8.727 8.727 8.525 0.202
RESID 34 (A): N 123.100 123.100 121.685 1.415
RESID 34 (A): HA 4.260 4.260 4.574 -0.314
RESID 34 (A): C 176.500 176.500 175.359 1.141
RESID 34 (A): CA 51.900 51.900 52.756 -0.856
RESID 34 (A): CB 19.300 19.300 19.936 -0.636
RESID 34 (A): H 8.244 8.244 7.546 0.698
RESID 35 (H): HA 4.560 4.560 4.991 -0.431
RESID 35 (H): CA 55.700 55.700 55.360 0.340
RESID 35 (H): CB 32.000 32.000 32.249 -0.249
RESID 36 (T): N 117.700 117.700 121.813 -4.113
RESID 36 (T): HA 4.221 4.221 4.684 -0.463
RESID 36 (T): C 170.500 170.500 172.813 -2.313
RESID 36 (T): CA 62.000 62.000 61.675 0.325
RESID 36 (T): CB 72.600 72.600 70.235 2.365
RESID 36 (T): H 8.244 8.244 8.240 0.004
RESID 37 (W): N 124.900 124.900 129.800 -4.900
RESID 37 (W): HA 5.465 5.465 5.006 0.459
RESID 37 (W): C 176.000 176.000 173.736 2.264
RESID 37 (W): CA 55.700 55.700 55.688 0.012
RESID 37 (W): CB 31.500 31.500 30.895 0.605
RESID 37 (W): H 8.729 8.729 8.930 -0.201
RESID 38 (L): N 120.900 120.900 128.730 -7.830
RESID 38 (L): HA 4.420 4.420 4.731 -0.311
RESID 38 (L): C 176.000 176.000 176.080 -0.080
RESID 38 (L): CA 54.000 54.000 54.140 -0.140
RESID 38 (L): CB 45.800 45.800 43.260 2.540
RESID 38 (L): H 9.631 9.631 8.100 1.531
RESID 39 (L): N 120.200 120.200 122.327 -2.127
RESID 39 (L): HA 4.960 4.960 4.793 0.167
RESID 39 (L): C 178.000 178.000 177.136 0.864
RESID 39 (L): CA 53.400 53.400 54.071 -0.671
RESID 39 (L): CB 39.600 39.600 41.926 -2.326
RESID 39 (L): H 8.465 8.465 8.389 0.076
RESID 40 (D): N 126.400 126.400 120.264 6.136
RESID 40 (D): HA 4.190 4.190 4.501 -0.311
RESID 40 (D): C 175.200 175.200 177.350 -2.150
RESID 40 (D): CA 57.100 57.100 55.092 2.008
RESID 40 (D): CB 39.400 39.400 41.204 -1.804
RESID 40 (D): H 9.825 9.825 8.263 1.562
RESID 41 (D): N 125.700 125.700 120.032 5.668
RESID 41 (D): HA 4.480 4.480 4.455 0.025
RESID 41 (D): H 7.359 7.359 8.712 -1.353
RESID 42 (E): N 122.700 122.700 118.313 4.387
RESID 42 (E): HA 4.939 4.939 4.735 0.204
RESID 42 (E): C 173.900 173.900 174.197 -0.297
RESID 42 (E): CA 52.900 52.900 52.870 0.030
RESID 42 (E): CB 31.300 31.300 30.295 1.005
RESID 42 (E): H 8.107 8.107 8.146 -0.039
RESID 43 (P): HA 5.000 5.000 4.323 0.677
RESID 43 (P): CA 62.700 62.700 62.627 0.073
RESID 43 (P): CB 32.000 32.000 32.126 -0.126
RESID 44 (V): N 122.800 122.800 126.052 -3.252
RESID 44 (V): HA 4.161 4.161 3.966 0.195
RESID 44 (V): C 173.700 173.700 174.739 -1.039
RESID 44 (V): CA 61.300 61.300 61.248 0.052
RESID 44 (V): CB 33.600 33.600 30.268 3.332
RESID 44 (V): H 8.416 8.416 8.209 0.207
RESID 45 (R): N 124.800 124.800 127.032 -2.232
RESID 45 (R): HA 4.884 4.884 4.479 0.405
RESID 45 (R): C 174.200 174.200 175.685 -1.485
RESID 45 (R): CA 54.000 54.000 56.357 -2.357
RESID 45 (R): CB 31.500 31.500 31.725 -0.225
RESID 45 (R): H 8.141 8.141 7.976 0.166
RESID 46 (T): N 118.400 118.400 113.234 5.166
RESID 46 (T): HA 4.230 4.230 3.995 0.235
RESID 46 (T): C 174.400 174.400 173.665 0.735
RESID 46 (T): CA 64.200 64.200 63.888 0.312
RESID 46 (T): CB 69.200 69.200 67.528 1.672
RESID 46 (T): H 8.621 8.621 8.091 0.530
RESID 47 (S): N 121.800 121.800 117.280 4.520
RESID 47 (S): HA 4.753 4.753 4.712 0.041
RESID 47 (S): C 174.800 174.800 175.364 -0.564
RESID 47 (S): CA 58.300 58.300 57.252 1.048
RESID 47 (S): CB 64.600 64.600 65.111 -0.511
RESID 47 (S): H 9.390 9.390 7.975 1.415
RESID 48 (E): N 119.900 119.900 120.772 -0.872
RESID 48 (E): HA 4.090 4.090 4.031 0.059
RESID 48 (E): C 176.800 176.800 177.795 -0.995
RESID 48 (E): CA 59.700 59.700 59.508 0.192
RESID 48 (E): CB 29.100 29.100 29.548 -0.448
RESID 48 (E): H 9.136 9.136 8.695 0.441
RESID 49 (N): N 113.000 113.000 116.900 -3.900
RESID 49 (N): HA 4.890 4.890 4.518 0.372
RESID 49 (N): C 173.800 173.800 173.914 -0.114
RESID 49 (N): CA 52.700 52.700 54.111 -1.411
RESID 49 (N): CB 39.600 39.600 38.808 0.792
RESID 49 (N): H 8.223 8.223 7.630 0.593
RESID 50 (A): N 123.500 123.500 117.733 5.767
RESID 50 (A): HA 5.385 5.385 4.823 0.562
RESID 50 (A): C 175.000 175.000 174.987 0.013
RESID 50 (A): CA 52.000 52.000 51.934 0.065
RESID 50 (A): CB 21.700 21.700 20.948 0.752
RESID 50 (A): H 7.446 7.446 7.757 -0.311
RESID 51 (E): N 122.200 122.200 122.910 -0.710
RESID 51 (E): HA 4.630 4.630 4.670 -0.040
RESID 51 (E): C 174.000 174.000 174.037 -0.037
RESID 51 (E): CA 55.300 55.300 56.257 -0.957
RESID 51 (E): CB 33.100 33.100 33.603 -0.503
RESID 51 (E): H 9.148 9.148 8.043 1.105
RESID 52 (V): N 124.100 124.100 123.246 0.854
RESID 52 (V): HA 4.560 4.560 5.138 -0.578
RESID 52 (V): C 176.000 176.000 176.156 -0.156
RESID 52 (V): CA 61.400 61.400 59.991 1.409
RESID 52 (V): CB 33.300 33.300 33.279 0.021
RESID 52 (V): H 7.990 7.990 8.476 -0.486
RESID 53 (V): N 123.600 123.600 115.051 8.549
RESID 53 (V): HA 4.560 4.560 4.816 -0.256
RESID 53 (V): C 174.700 174.700 174.132 0.568
RESID 53 (V): CA 60.300 60.300 60.754 -0.454
RESID 53 (V): CB 36.800 36.800 35.288 1.512
RESID 53 (V): H 8.972 8.972 8.213 0.759
RESID 54 (F): N 119.000 119.000 122.202 -3.202
RESID 54 (F): HA 5.238 5.238 4.956 0.282
RESID 54 (F): C 173.200 173.200 175.164 -1.964
RESID 54 (F): CA 55.900 55.900 57.672 -1.772
RESID 54 (F): CB 40.900 40.900 40.685 0.214
RESID 54 (F): H 7.507 7.507 8.516 -1.009
RESID 55 (F): N 117.400 117.400 121.334 -3.934
RESID 55 (F): HA 5.008 5.008 4.721 0.287
RESID 55 (F): C 176.600 176.600 175.521 1.079
RESID 55 (F): CA 56.800 56.800 56.491 0.309
RESID 55 (F): CB 43.800 43.800 42.755 1.045
RESID 55 (F): H 9.279 9.279 8.095 1.184
RESID 56 (E): N 120.300 120.300 123.818 -3.518
RESID 56 (E): HA 3.959 3.959 3.874 0.085
RESID 56 (E): C 177.300 177.300 175.643 1.657
RESID 56 (E): CA 56.000 56.000 57.430 -1.430
RESID 56 (E): CB 27.400 27.400 28.607 -1.207
RESID 56 (E): H 9.731 9.731 9.087 0.644
RESID 57 (N): N 111.600 111.600 115.213 -3.613
RESID 57 (N): HA 4.296 4.296 4.551 -0.255
RESID 57 (N): C 173.300 173.300 175.317 -2.017
RESID 57 (N): CA 54.300 54.300 53.160 1.141
RESID 57 (N): CB 37.600 37.600 38.054 -0.454
RESID 57 (N): H 9.146 9.146 8.708 0.438
RESID 58 (G): N 103.500 103.500 104.793 -1.293
RESID 58 (G): CA 45.000 45.000 45.649 -0.649
RESID 58 (G): H 7.356 7.356 8.403 -1.047
RESID 59 (L): N 119.800 119.800 120.401 -0.601
RESID 59 (L): HA 4.299 4.299 4.068 0.231
RESID 59 (L): C 175.600 175.600 175.830 -0.230
RESID 59 (L): CA 56.600 56.600 55.974 0.626
RESID 59 (L): CB 43.500 43.500 42.598 0.902
RESID 59 (L): H 7.341 7.341 7.263 0.078
RESID 60 (R): N 116.700 116.700 115.848 0.852
RESID 60 (R): HA 5.211 5.211 4.755 0.456
RESID 60 (R): C 173.700 173.700 174.388 -0.688
RESID 60 (R): CA 54.800 54.800 54.337 0.462
RESID 60 (R): CB 33.900 33.900 31.452 2.448
RESID 60 (R): H 7.188 7.188 6.980 0.208
RESID 61 (H): N 126.500 126.500 121.438 5.062
RESID 61 (H): HA 4.840 4.840 4.746 0.094
RESID 61 (H): C 173.600 173.600 174.659 -1.059
RESID 61 (H): CA 56.800 56.800 56.134 0.666
RESID 61 (H): CB 35.900 35.900 31.027 4.873
RESID 61 (H): H 8.824 8.824 7.740 1.084
RESID 62 (L): N 124.100 124.100 122.505 1.595
RESID 62 (L): HA 5.630 5.630 4.533 1.097
RESID 62 (L): C 173.200 173.200 174.902 -1.702
RESID 62 (L): CA 55.000 55.000 53.650 1.350
RESID 62 (L): CB 47.000 47.000 43.741 3.259
RESID 62 (L): H 9.040 9.040 8.359 0.681
RESID 63 (L): N 124.200 124.200 125.656 -1.456
RESID 63 (L): HA 4.521 4.521 4.661 -0.140
RESID 63 (L): C 173.600 173.600 174.652 -1.052
RESID 63 (L): CA 52.800 52.800 53.664 -0.864
RESID 63 (L): CB 42.700 42.700 43.658 -0.958
RESID 63 (L): H 8.350 8.350 8.117 0.233
RESID 64 (L): N 128.100 128.100 128.145 -0.045
RESID 64 (L): HA 5.200 5.200 5.121 0.079
RESID 64 (L): C 175.400 175.400 175.813 -0.413
RESID 64 (L): CA 53.500 53.500 53.992 -0.492
RESID 64 (L): CB 44.700 44.700 43.651 1.049
RESID 64 (L): H 8.765 8.765 7.793 0.972
RESID 65 (L): N 125.700 125.700 122.291 3.409
RESID 65 (L): HA 5.110 5.110 4.822 0.288
RESID 65 (L): C 175.900 175.900 176.180 -0.280
RESID 65 (L): CA 53.100 53.100 53.462 -0.362
RESID 65 (L): CB 45.100 45.100 44.671 0.429
RESID 65 (L): H 9.023 9.023 8.137 0.886
RESID 66 (K): N 118.000 118.000 119.577 -1.577
RESID 66 (K): HA 4.777 4.777 4.491 0.286
RESID 66 (K): C 174.700 174.700 175.492 -0.792
RESID 66 (K): CA 54.700 54.700 55.529 -0.829
RESID 66 (K): CB 36.700 36.700 35.720 0.980
RESID 66 (K): H 8.175 8.175 8.574 -0.399
RESID 67 (N): N 115.900 115.900 118.997 -3.097
RESID 67 (N): HA 4.006 4.006 4.380 -0.374
RESID 67 (N): C 176.200 176.200 175.237 0.963
RESID 67 (N): CA 53.900 53.900 53.713 0.187
RESID 67 (N): CB 36.700 36.700 37.469 -0.769
RESID 67 (N): H 8.667 8.667 8.782 -0.115
RESID 68 (L): N 115.500 115.500 120.200 -4.700
RESID 68 (L): HA 4.020 4.020 4.157 -0.137
RESID 68 (L): C 177.700 177.700 176.667 1.033
RESID 68 (L): CA 56.400 56.400 55.643 0.757
RESID 68 (L): CB 43.700 43.700 40.855 2.845
RESID 68 (L): H 7.794 7.794 7.957 -0.163
RESID 69 (R): N 122.400 122.400 124.395 -1.995
RESID 69 (R): HA 4.790 4.790 4.719 0.071
RESID 69 (R): C 175.100 175.100 175.084 0.016
RESID 69 (R): CA 53.100 53.100 53.689 -0.589
RESID 69 (R): CB 30.500 30.500 29.419 1.081
RESID 69 (R): H 9.456 9.456 7.964 1.492
RESID 70 (P): HA 4.173 4.173 4.403 -0.230
RESID 70 (P): C 178.300 178.300 178.617 -0.317
RESID 70 (P): CA 66.000 66.000 65.193 0.807
RESID 70 (P): CB 31.600 31.600 31.657 -0.057
RESID 71 (Q): N 114.200 114.200 118.432 -4.232
RESID 71 (Q): HA 4.263 4.263 3.965 0.298
RESID 71 (Q): C 175.400 175.400 176.907 -1.507
RESID 71 (Q): CA 57.400 57.400 59.081 -1.681
RESID 71 (Q): CB 28.000 28.000 27.805 0.195
RESID 71 (Q): H 8.810 8.810 8.273 0.537
RESID 72 (D): N 120.500 120.500 117.286 3.214
RESID 72 (D): HA 5.012 5.012 4.394 0.618
RESID 72 (D): C 175.300 175.300 176.668 -1.368
RESID 72 (D): CA 55.500 55.500 55.763 -0.263
RESID 72 (D): CB 41.500 41.500 40.394 1.106
RESID 72 (D): H 8.354 8.354 8.453 -0.099
RESID 73 (S): N 114.500 114.500 117.151 -2.651
RESID 73 (S): HA 4.842 4.842 4.278 0.564
RESID 73 (S): C 175.400 175.400 173.355 2.045
RESID 73 (S): CA 60.900 60.900 60.499 0.401
RESID 73 (S): CB 64.000 64.000 63.537 0.463
RESID 73 (S): H 7.385 7.385 7.837 -0.452
RESID 74 (C): N 119.400 119.400 121.050 -1.650
RESID 74 (C): HA 4.984 4.984 4.505 0.479
RESID 74 (C): C 172.000 172.000 173.342 -1.342
RESID 74 (C): CA 57.100 57.100 57.951 -0.851
RESID 74 (C): CB 29.600 29.600 30.136 -0.536
RESID 74 (C): H 8.633 8.633 8.340 0.293
RESID 75 (R): N 122.700 122.700 120.726 1.974
RESID 75 (R): HA 4.264 4.264 4.350 -0.086
RESID 75 (R): C 175.700 175.700 175.571 0.129
RESID 75 (R): CA 56.100 56.100 56.216 -0.116
RESID 75 (R): CB 30.300 30.300 31.189 -0.889
RESID 75 (R): H 7.987 7.987 8.364 -0.377
RESID 76 (V): N 132.600 132.600 125.043 7.557
RESID 76 (V): HA 4.650 4.650 4.309 0.341
RESID 76 (V): C 175.000 175.000 174.403 0.597
RESID 76 (V): CA 61.900 61.900 61.180 0.720
RESID 76 (V): CB 33.600 33.600 32.306 1.294
RESID 76 (V): H 9.191 9.191 8.099 1.092
RESID 77 (T): N 122.300 122.300 118.615 3.685
RESID 77 (T): HA 4.980 4.980 4.879 0.101
RESID 77 (T): C 171.700 171.700 172.769 -1.069
RESID 77 (T): CA 61.600 61.600 59.794 1.806
RESID 77 (T): CB 72.300 72.300 71.258 1.042
RESID 77 (T): H 8.962 8.962 8.431 0.531
RESID 78 (F): N 127.400 127.400 126.591 0.809
RESID 78 (F): HA 4.490 4.490 4.023 0.467
RESID 78 (F): C 172.200 172.200 172.076 0.124
RESID 78 (F): CA 56.800 56.800 55.820 0.980
RESID 78 (F): CB 40.400 40.400 41.470 -1.070
RESID 78 (F): H 8.905 8.905 8.247 0.658
RESID 79 (L): N 126.800 126.800 130.556 -3.756
RESID 79 (L): HA 4.814 4.814 4.451 0.363
RESID 79 (L): C 174.800 174.800 173.416 1.384
RESID 79 (L): CA 53.000 53.000 52.958 0.042
RESID 79 (L): CB 46.100 46.100 44.228 1.872
RESID 79 (L): H 7.906 7.906 7.704 0.202
RESID 80 (A): N 122.500 122.500 127.637 -5.137
RESID 80 (A): HA 4.108 4.108 3.955 0.153
RESID 80 (A): C 176.900 176.900 176.405 0.495
RESID 80 (A): CA 51.600 51.600 49.679 1.921
RESID 80 (A): CB 19.800 19.800 19.496 0.304
RESID 80 (A): H 7.921 7.921 6.960 0.961
RESID 81 (G): N 115.800 115.800 114.167 1.633
RESID 81 (G): C 174.500 174.500 175.092 -0.592
RESID 81 (G): CA 47.300 47.300 45.168 2.132
RESID 81 (G): H 8.849 8.849 8.366 0.483
RESID 82 (D): N 126.400 126.400 121.593 4.807
RESID 82 (D): HA 4.450 4.450 4.412 0.038
RESID 82 (D): C 175.700 175.700 175.152 0.548
RESID 82 (D): CA 54.200 54.200 54.920 -0.720
RESID 82 (D): CB 40.800 40.800 40.162 0.638
RESID 82 (D): H 8.657 8.657 8.730 -0.073
RESID 83 (M): N 121.900 121.900 118.424 3.476
RESID 83 (M): HA 4.405 4.405 4.591 -0.186
RESID 83 (M): C 174.400 174.400 174.010 0.390
RESID 83 (M): CA 55.700 55.700 54.645 1.055
RESID 83 (M): CB 34.100 34.100 36.021 -1.921
RESID 83 (M): H 8.087 8.087 7.868 0.219
RESID 84 (V): N 121.700 121.700 123.308 -1.608
RESID 84 (V): HA 5.010 5.010 4.597 0.413
RESID 84 (V): C 174.500 174.500 174.558 -0.058
RESID 84 (V): CA 60.400 60.400 60.528 -0.127
RESID 84 (V): CB 35.300 35.300 34.690 0.610
RESID 84 (V): H 8.113 8.113 8.239 -0.126
RESID 85 (T): N 122.800 122.800 120.788 2.012
RESID 85 (T): HA 4.361 4.361 4.675 -0.314
RESID 85 (T): C 170.800 170.800 172.739 -1.939
RESID 85 (T): CA 60.600 60.600 60.873 -0.273
RESID 85 (T): CB 69.300 69.300 71.406 -2.106
RESID 85 (T): H 8.728 8.728 8.290 0.438
RESID 86 (S): N 121.300 121.300 119.630 1.670
RESID 86 (S): HA 5.853 5.853 5.323 0.530
RESID 86 (S): C 172.400 172.400 172.817 -0.417
RESID 86 (S): CA 56.900 56.900 57.674 -0.774
RESID 86 (S): CB 67.200 67.200 66.769 0.431
RESID 86 (S): H 8.229 8.229 8.359 -0.130
RESID 87 (A): N 124.800 124.800 125.948 -1.148
RESID 87 (A): HA 4.530 4.530 4.538 -0.008
RESID 87 (A): C 174.100 174.100 175.136 -1.036
RESID 87 (A): CA 51.700 51.700 51.028 0.672
RESID 87 (A): CB 22.500 22.500 22.287 0.213
RESID 87 (A): H 9.240 9.240 8.349 0.891
RESID 88 (F): N 116.500 116.500 118.753 -2.253
RESID 88 (F): HA 5.170 5.170 4.527 0.643
RESID 88 (F): C 174.700 174.700 175.642 -0.942
RESID 88 (F): CA 58.500 58.500 58.316 0.184
RESID 88 (F): CB 41.800 41.800 40.029 1.771
RESID 88 (F): H 8.878 8.878 8.311 0.567
RESID 89 (L): N 124.700 124.700 121.340 3.360
RESID 89 (L): HA 5.449 5.449 5.068 0.381
RESID 89 (L): C 176.100 176.100 176.077 0.023
RESID 89 (L): CA 53.700 53.700 54.337 -0.637
RESID 89 (L): CB 44.600 44.600 45.365 -0.765
RESID 89 (L): H 9.306 9.306 8.467 0.839
RESID 90 (T): N 124.000 124.000 123.600 0.400
RESID 90 (T): HA 4.053 4.053 4.715 -0.662
RESID 90 (T): C 172.300 172.300 172.788 -0.488
RESID 90 (T): CA 61.900 61.900 61.956 -0.056
RESID 90 (T): CB 70.700 70.700 70.345 0.355
RESID 90 (T): H 8.993 8.993 8.522 0.471
RESID 91 (V): N 126.500 126.500 126.510 -0.010
RESID 91 (V): HA 4.500 4.500 5.066 -0.566
RESID 91 (V): C 175.300 175.300 174.893 0.407
RESID 91 (V): CA 60.200 60.200 60.670 -0.470
RESID 91 (V): CB 42.500 42.500 34.497 8.003
RESID 91 (V): H 8.553 8.553 8.701 -0.148
RESID 92 (R): N 127.000 127.000 128.276 -1.276
RESID 92 (R): HA 4.440 4.440 4.638 -0.198
RESID 92 (R): C 175.800 175.800 175.267 0.533
RESID 92 (R): CA 54.900 54.900 55.452 -0.552
RESID 92 (R): CB 31.900 31.900 32.461 -0.561
RESID 92 (R): H 8.712 8.712 8.150 0.562
RESID 93 (G): N 110.400 110.400 112.199 -1.799
RESID 93 (G): C 173.600 173.600 173.477 0.123
RESID 93 (G): CA 44.900 44.900 45.353 -0.453
RESID 93 (G): H 8.665 8.665 8.663 0.002
RESID 95 (L): HA 3.998 3.998 4.751 -0.753
RESID 95 (L): C 176.600 176.600 178.047 -1.447
RESID 95 (L): CA 53.500 53.500 54.094 -0.595
RESID 95 (L): CB 44.000 44.000 43.144 0.856
RESID 96 (E): N 121.300 121.300 122.885 -1.585
RESID 96 (E): HA 4.263 4.263 4.218 0.045
RESID 96 (E): C 176.700 176.700 176.613 0.087
RESID 96 (E): CA 57.900 57.900 57.405 0.495
RESID 96 (E): CB 29.800 29.800 29.736 0.064
RESID 96 (E): H 8.040 8.040 8.934 -0.894
RESID 97 (H): N 119.900 119.900 116.118 3.782
RESID 97 (H): HA 4.033 4.033 4.768 -0.735
RESID 97 (H): C 175.300 175.300 175.043 0.257
RESID 97 (H): CA 56.700 56.700 55.787 0.913
RESID 97 (H): CB 31.100 31.100 29.562 1.538
RESID 97 (H): H 8.127 8.127 8.017 0.110
N HA C CA CB H
RESID 3 (K): 2.570 -0.250 2.211 -0.515 -2.199 0.388
RESID 4 (N): 0.857 -1.053 0.072 -0.495 -2.480 0.177
RESID 5 (T): -5.981 0.059 -1.253 -1.446 1.388 0.657
RESID 6 (V): -7.498 0.110 -3.297 -1.051 -0.661 -0.331
RESID 7 (V): -0.342 -0.147 1.138 0.017 -0.300 0.246
RESID 8 (R): 2.675 0.066 0.084 1.417 -0.730 0.075
RESID 9 (G): 3.313 ----- 0.037 0.383 ----- 0.388
RESID 10 (L): -5.053 -0.065 0.337 0.115 0.492 0.095
RESID 11 (E): 1.429 0.199 -0.457 -0.479 -0.384 0.108
RESID 12 (N): -0.646 0.022 1.092 -0.374 -0.864 0.253
RESID 13 (V): -2.077 0.037 0.216 0.872 1.234 0.275
RESID 14 (E): 0.629 0.120 -0.399 -0.213 -1.036 -0.040
RESID 15 (A): 0.794 0.160 0.034 -2.047 2.086 0.476
RESID 16 (L): -0.407 0.352 -0.185 -0.869 0.848 0.101
RESID 17 (E): 0.814 0.256 -1.224 0.014 -0.370 -0.120
RESID 18 (G): 2.598 ----- 0.931 -0.111 ----- 1.343
RESID 19 (G): 9.874 ----- -1.334 -0.183 ----- 1.067
RESID 20 (E): -4.690 0.805 0.700 -1.242 0.915 -0.776
RESID 21 (A): -5.553 -0.219 -1.792 -0.462 3.057 0.557
RESID 22 (L): 2.265 0.193 -0.990 -0.692 1.044 -0.328
RESID 23 (F): -0.031 0.590 -1.597 0.165 2.402 0.721
RESID 24 (E): -2.036 0.228 -0.157 0.561 0.772 0.124
RESID 25 (C): 2.725 0.180 -1.031 -1.296 -0.829 1.064
RESID 26 (Q): 1.918 0.457 0.189 -0.676 2.170 0.170
RESID 27 (L): 1.134 0.441 1.099 -0.575 -1.651 1.312
RESID 28 (S): -8.359 -0.285 3.447 2.231 0.804 0.403
RESID 29 (Q): -4.612 0.693 -0.655 -2.131 -1.649 0.820
RESID 30 (P): ----- -0.535 ----- -0.033 -0.031 -----
RESID 31 (E): 4.715 -0.067 -0.327 0.487 0.524 -0.150
RESID 32 (V): -4.592 -0.305 0.320 -1.060 -0.413 -0.072
RESID 33 (A): -3.166 0.471 0.569 0.894 3.450 0.202
RESID 34 (A): 1.415 -0.314 1.141 -0.856 -0.636 0.698
RESID 35 (H): ----- -0.431 ----- 0.340 -0.249 -----
RESID 36 (T): -4.113 -0.463 -2.313 0.325 2.365 0.004
RESID 37 (W): -4.900 0.459 2.264 0.012 0.605 -0.201
RESID 38 (L): -7.830 -0.311 -0.080 -0.140 2.540 1.531
RESID 39 (L): -2.127 0.167 0.864 -0.671 -2.326 0.076
RESID 40 (D): 6.136 -0.311 -2.150 2.008 -1.804 1.562
RESID 41 (D): 5.668 0.025 ----- ----- ----- -1.353
RESID 42 (E): 4.387 0.204 -0.297 0.030 1.005 -0.039
RESID 43 (P): ----- 0.677 ----- 0.073 -0.126 -----
RESID 44 (V): -3.252 0.195 -1.039 0.052 3.332 0.207
RESID 45 (R): -2.232 0.405 -1.485 -2.357 -0.225 0.166
RESID 46 (T): 5.166 0.235 0.735 0.312 1.672 0.530
RESID 47 (S): 4.520 0.041 -0.564 1.048 -0.511 1.415
RESID 48 (E): -0.872 0.059 -0.995 0.192 -0.448 0.441
RESID 49 (N): -3.900 0.372 -0.114 -1.411 0.792 0.593
RESID 50 (A): 5.767 0.562 0.013 0.065 0.752 -0.311
RESID 51 (E): -0.710 -0.040 -0.037 -0.957 -0.503 1.105
RESID 52 (V): 0.854 -0.578 -0.156 1.409 0.021 -0.486
RESID 53 (V): 8.549 -0.256 0.568 -0.454 1.512 0.759
RESID 54 (F): -3.202 0.282 -1.964 -1.772 0.214 -1.009
RESID 55 (F): -3.934 0.287 1.079 0.309 1.045 1.184
RESID 56 (E): -3.518 0.085 1.657 -1.430 -1.207 0.644
RESID 57 (N): -3.613 -0.255 -2.017 1.141 -0.454 0.438
RESID 58 (G): -1.293 ----- ----- -0.649 ----- -1.047
RESID 59 (L): -0.601 0.231 -0.230 0.626 0.902 0.078
RESID 60 (R): 0.852 0.456 -0.688 0.462 2.448 0.208
RESID 61 (H): 5.062 0.094 -1.059 0.666 4.873 1.084
RESID 62 (L): 1.595 1.097 -1.702 1.350 3.259 0.681
RESID 63 (L): -1.456 -0.140 -1.052 -0.864 -0.958 0.233
RESID 64 (L): -0.045 0.079 -0.413 -0.492 1.049 0.972
RESID 65 (L): 3.409 0.288 -0.280 -0.362 0.429 0.886
RESID 66 (K): -1.577 0.286 -0.792 -0.829 0.980 -0.399
RESID 67 (N): -3.097 -0.374 0.963 0.187 -0.769 -0.115
RESID 68 (L): -4.700 -0.137 1.033 0.757 2.845 -0.163
RESID 69 (R): -1.995 0.071 0.016 -0.589 1.081 1.492
RESID 70 (P): ----- -0.230 -0.317 0.807 -0.057 -----
RESID 71 (Q): -4.232 0.298 -1.507 -1.681 0.195 0.537
RESID 72 (D): 3.214 0.618 -1.368 -0.263 1.106 -0.099
RESID 73 (S): -2.651 0.564 2.045 0.401 0.463 -0.452
RESID 74 (C): -1.650 0.479 -1.342 -0.851 -0.536 0.293
RESID 75 (R): 1.974 -0.086 0.129 -0.116 -0.889 -0.377
RESID 76 (V): 7.557 0.341 0.597 0.720 1.294 1.092
RESID 77 (T): 3.685 0.101 -1.069 1.806 1.042 0.531
RESID 78 (F): 0.809 0.467 0.124 0.980 -1.070 0.658
RESID 79 (L): -3.756 0.363 1.384 0.042 1.872 0.202
RESID 80 (A): -5.137 0.153 0.495 1.921 0.304 0.961
RESID 81 (G): 1.633 ----- -0.592 2.132 ----- 0.483
RESID 82 (D): 4.807 0.038 0.548 -0.720 0.638 -0.073
RESID 83 (M): 3.476 -0.186 0.390 1.055 -1.921 0.219
RESID 84 (V): -1.608 0.413 -0.058 -0.127 0.610 -0.126
RESID 85 (T): 2.012 -0.314 -1.939 -0.273 -2.106 0.438
RESID 86 (S): 1.670 0.530 -0.417 -0.774 0.431 -0.130
RESID 87 (A): -1.148 -0.008 -1.036 0.672 0.213 0.891
RESID 88 (F): -2.253 0.643 -0.942 0.184 1.771 0.567
RESID 89 (L): 3.360 0.381 0.023 -0.637 -0.765 0.839
RESID 90 (T): 0.400 -0.662 -0.488 -0.056 0.355 0.471
RESID 91 (V): -0.010 -0.566 0.407 -0.470 8.003 -0.148
RESID 92 (R): -1.276 -0.198 0.533 -0.552 -0.561 0.562
RESID 93 (G): -1.799 ----- 0.123 -0.453 ----- 0.002
RESID 95 (L): ----- -0.753 -1.447 -0.595 0.856 -----
RESID 96 (E): -1.585 0.045 0.087 0.495 0.064 -0.894
RESID 97 (H): 3.782 -0.735 0.257 0.913 1.538 0.110
DATA CS_STAT_INFO N RMS: 3.710 ppm Count: 90 Average Difference: 0.098 +/- 3.729 ppm
DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 101 Average Difference: -0.089 +/- 0.401 ppm
DATA CS_STAT_INFO C RMS: 1.132 ppm Count: 90 Average Difference: 0.171 +/- 1.125 ppm
DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 94 Average Difference: 0.080 +/- 0.937 ppm
DATA CS_STAT_INFO CB RMS: 1.695 ppm Count: 88 Average Difference: -0.493 +/- 1.631 ppm
DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 90 Average Difference: -0.305 +/- 0.588 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 123.312 2.788
RESID 2 (A): HA 4.374 4.374 4.474 -0.100
RESID 2 (A): C 177.500 177.500 176.028 1.472
RESID 2 (A): CA 52.400 52.400 52.994 -0.594
RESID 2 (A): CB 19.200 19.200 20.191 -0.991
RESID 2 (A): H 8.204 8.204 8.614 -0.410
RESID 3 (K): N 121.500 121.500 118.026 3.474
RESID 3 (K): HA 4.250 4.250 4.519 -0.269
RESID 3 (K): C 176.100 176.100 173.635 2.465
RESID 3 (K): CA 56.200 56.200 56.070 0.130
RESID 3 (K): CB 32.800 32.800 34.923 -2.123
RESID 3 (K): H 8.364 8.364 7.843 0.521
RESID 4 (N): N 122.700 122.700 120.128 2.572
RESID 4 (N): HA 4.554 4.554 5.442 -0.888
RESID 4 (N): C 174.600 174.600 174.508 0.092
RESID 4 (N): CA 51.900 51.900 52.262 -0.362
RESID 4 (N): CB 38.300 38.300 40.793 -2.493
RESID 4 (N): H 8.534 8.534 8.471 0.063
RESID 5 (T): N 113.900 113.900 118.331 -4.431
RESID 5 (T): HA 4.463 4.463 4.523 -0.060
RESID 5 (T): C 172.200 172.200 173.101 -0.901
RESID 5 (T): CA 60.400 60.400 62.016 -1.616
RESID 5 (T): CB 72.700 72.700 71.005 1.695
RESID 5 (T): H 8.886 8.886 8.261 0.625
RESID 6 (V): N 121.100 121.100 128.103 -7.003
RESID 6 (V): HA 3.980 3.980 3.896 0.084
RESID 6 (V): C 172.200 172.200 175.442 -3.242
RESID 6 (V): CA 62.500 62.500 62.362 0.138
RESID 6 (V): CB 31.400 31.400 32.590 -1.190
RESID 6 (V): H 8.428 8.428 8.661 -0.233
RESID 7 (V): N 129.400 129.400 128.089 1.311
RESID 7 (V): HA 3.980 3.980 4.127 -0.147
RESID 7 (V): C 176.500 176.500 175.716 0.784
RESID 7 (V): CA 64.400 64.400 64.607 -0.207
RESID 7 (V): CB 32.300 32.300 32.376 -0.076
RESID 7 (V): H 8.860 8.860 8.970 -0.110
RESID 8 (R): N 120.500 120.500 119.992 0.508
RESID 8 (R): HA 4.558 4.558 4.590 -0.032
RESID 8 (R): C 174.800 174.800 174.669 0.131
RESID 8 (R): CA 56.300 56.300 55.364 0.936
RESID 8 (R): CB 32.500 32.500 33.566 -1.066
RESID 8 (R): H 7.724 7.724 7.649 0.075
RESID 9 (G): N 112.800 112.800 110.640 2.160
RESID 9 (G): C 173.300 173.300 173.505 -0.205
RESID 9 (G): CA 43.800 43.800 43.591 0.209
RESID 9 (G): H 8.727 8.727 8.370 0.357
RESID 10 (L): N 115.400 115.400 119.632 -4.232
RESID 10 (L): HA 4.460 4.460 4.361 0.099
RESID 10 (L): C 177.000 177.000 176.616 0.384
RESID 10 (L): CA 55.100 55.100 55.213 -0.113
RESID 10 (L): CB 43.500 43.500 42.426 1.074
RESID 10 (L): H 7.851 7.851 8.317 -0.466
RESID 11 (E): N 120.400 120.400 120.720 -0.320
RESID 11 (E): HA 4.726 4.726 4.485 0.241
RESID 11 (E): C 175.100 175.100 174.511 0.589
RESID 11 (E): CA 54.200 54.200 54.560 -0.360
RESID 11 (E): CB 32.700 32.700 31.896 0.804
RESID 11 (E): H 8.507 8.507 8.217 0.290
RESID 12 (N): N 118.600 118.600 118.106 0.494
RESID 12 (N): HA 5.113 5.113 4.839 0.274
RESID 12 (N): C 176.100 176.100 174.986 1.114
RESID 12 (N): CA 53.800 53.800 53.014 0.786
RESID 12 (N): CB 38.700 38.700 39.061 -0.361
RESID 12 (N): H 8.770 8.770 8.334 0.436
RESID 13 (V): N 120.300 120.300 120.230 0.070
RESID 13 (V): HA 4.253 4.253 4.158 0.095
RESID 13 (V): C 174.200 174.200 174.254 -0.054
RESID 13 (V): CA 62.200 62.200 61.471 0.729
RESID 13 (V): CB 36.200 36.200 35.344 0.856
RESID 13 (V): H 8.583 8.583 8.180 0.403
RESID 14 (E): N 128.100 128.100 127.608 0.492
RESID 14 (E): HA 5.250 5.250 4.908 0.342
RESID 14 (E): C 174.700 174.700 175.018 -0.318
RESID 14 (E): CA 54.900 54.900 55.087 -0.187
RESID 14 (E): CB 30.700 30.700 31.608 -0.908
RESID 14 (E): H 8.545 8.545 8.650 -0.105
RESID 15 (A): N 128.800 128.800 130.478 -1.678
RESID 15 (A): HA 4.760 4.760 4.761 -0.001
RESID 15 (A): C 175.100 175.100 175.404 -0.304
RESID 15 (A): CA 49.700 49.700 51.527 -1.827
RESID 15 (A): CB 23.500 23.500 21.799 1.701
RESID 15 (A): H 9.050 9.050 8.554 0.496
RESID 16 (L): N 121.300 121.300 124.294 -2.994
RESID 16 (L): HA 4.710 4.710 4.699 0.011
RESID 16 (L): C 176.600 176.600 177.498 -0.898
RESID 16 (L): CA 53.300 53.300 54.187 -0.887
RESID 16 (L): CB 44.000 44.000 43.072 0.928
RESID 16 (L): H 8.530 8.530 8.573 -0.043
RESID 17 (E): N 121.300 121.300 120.093 1.207
RESID 17 (E): HA 4.260 4.260 4.151 0.109
RESID 17 (E): C 176.700 176.700 177.625 -0.925
RESID 17 (E): CA 57.900 57.900 57.778 0.122
RESID 17 (E): CB 29.800 29.800 30.096 -0.297
RESID 17 (E): H 8.040 8.040 8.104 -0.064
RESID 18 (G): N 116.500 116.500 114.202 2.298
RESID 18 (G): C 174.900 174.900 174.352 0.548
RESID 18 (G): CA 44.900 44.900 45.286 -0.386
RESID 18 (G): H 9.925 9.925 8.584 1.341
RESID 19 (G): N 116.500 116.500 107.903 8.597
RESID 19 (G): C 171.000 171.000 172.522 -1.522
RESID 19 (G): CA 43.600 43.600 43.538 0.062
RESID 19 (G): H 8.669 8.669 8.056 0.613
RESID 20 (E): N 113.700 113.700 119.069 -5.369
RESID 20 (E): HA 5.336 5.336 4.816 0.520
RESID 20 (E): C 175.600 175.600 174.396 1.204
RESID 20 (E): CA 53.500 53.500 55.262 -1.762
RESID 20 (E): CB 33.600 33.600 32.751 0.849
RESID 20 (E): H 7.760 7.760 8.405 -0.645
RESID 21 (A): N 120.400 120.400 128.041 -7.641
RESID 21 (A): HA 4.491 4.491 4.823 -0.332
RESID 21 (A): C 173.400 173.400 175.125 -1.725
RESID 21 (A): CA 51.100 51.100 51.327 -0.227
RESID 21 (A): CB 25.000 25.000 22.113 2.887
RESID 21 (A): H 8.846 8.846 8.465 0.381
RESID 22 (L): N 123.800 123.800 122.467 1.333
RESID 22 (L): HA 5.236 5.236 5.093 0.143
RESID 22 (L): C 175.000 175.000 176.370 -1.370
RESID 22 (L): CA 53.800 53.800 53.422 0.378
RESID 22 (L): CB 45.000 45.000 42.152 2.848
RESID 22 (L): H 7.974 7.974 8.511 -0.537
RESID 23 (F): N 124.700 124.700 124.728 -0.028
RESID 23 (F): HA 5.430 5.430 4.774 0.656
RESID 23 (F): C 173.200 173.200 174.605 -1.405
RESID 23 (F): CA 57.400 57.400 57.106 0.294
RESID 23 (F): CB 42.600 42.600 39.630 2.970
RESID 23 (F): H 9.272 9.272 8.517 0.755
RESID 24 (E): N 121.500 121.500 125.555 -4.055
RESID 24 (E): HA 5.780 5.780 5.343 0.437
RESID 24 (E): C 175.400 175.400 174.732 0.668
RESID 24 (E): CA 54.800 54.800 54.449 0.351
RESID 24 (E): CB 34.300 34.300 33.454 0.846
RESID 24 (E): H 8.612 8.612 8.326 0.286
RESID 25 (C): N 119.800 119.800 119.408 0.392
RESID 25 (C): HA 5.035 5.035 4.718 0.317
RESID 25 (C): C 172.400 172.400 173.100 -0.700
RESID 25 (C): CA 55.700 55.700 57.511 -1.811
RESID 25 (C): CB 30.900 30.900 30.994 -0.094
RESID 25 (C): H 9.201 9.201 8.305 0.896
RESID 26 (Q): N 121.800 121.800 123.767 -1.967
RESID 26 (Q): HA 5.418 5.418 4.832 0.586
RESID 26 (Q): C 174.700 174.700 174.932 -0.232
RESID 26 (Q): CA 54.000 54.000 55.040 -1.040
RESID 26 (Q): CB 32.300 32.300 30.394 1.906
RESID 26 (Q): H 8.705 8.705 8.352 0.353
RESID 27 (L): N 127.800 127.800 121.149 6.651
RESID 27 (L): HA 5.200 5.200 5.269 -0.070
RESID 27 (L): C 176.300 176.300 175.537 0.763
RESID 27 (L): CA 53.100 53.100 52.418 0.682
RESID 27 (L): CB 43.900 43.900 44.992 -1.093
RESID 27 (L): H 9.326 9.326 8.010 1.316
RESID 28 (S): N 113.100 113.100 116.859 -3.759
RESID 28 (S): HA 4.276 4.276 4.796 -0.520
RESID 28 (S): C 176.300 176.300 172.835 3.465
RESID 28 (S): CA 60.100 60.100 56.971 3.129
RESID 28 (S): CB 63.500 63.500 63.157 0.343
RESID 28 (S): H 8.834 8.834 8.178 0.656
RESID 29 (Q): N 121.400 121.400 123.747 -2.347
RESID 29 (Q): HA 5.403 5.403 4.815 0.588
RESID 29 (Q): C 172.800 172.800 173.319 -0.519
RESID 29 (Q): CA 52.300 52.300 54.652 -2.352
RESID 29 (Q): CB 29.100 29.100 28.145 0.955
RESID 29 (Q): H 8.671 8.671 8.421 0.250
RESID 30 (P): HA 3.870 3.870 4.475 -0.605
RESID 30 (P): CA 63.600 63.600 63.448 0.152
RESID 30 (P): CB 32.400 32.400 32.311 0.089
RESID 31 (E): N 121.500 121.500 116.835 4.665
RESID 31 (E): HA 4.456 4.456 4.451 0.005
RESID 31 (E): C 174.000 174.000 174.090 -0.090
RESID 31 (E): CA 55.600 55.600 55.251 0.349
RESID 31 (E): CB 32.400 32.400 31.407 0.993
RESID 31 (E): H 7.745 7.745 7.819 -0.074
RESID 32 (V): N 114.400 114.400 117.721 -3.321
RESID 32 (V): HA 4.092 4.092 4.422 -0.330
RESID 32 (V): C 175.700 175.700 175.202 0.498
RESID 32 (V): CA 60.100 60.100 60.872 -0.772
RESID 32 (V): CB 32.400 32.400 33.589 -1.189
RESID 32 (V): H 8.135 8.135 8.026 0.109
RESID 33 (A): N 125.700 125.700 127.347 -1.647
RESID 33 (A): HA 4.850 4.850 4.387 0.463
RESID 33 (A): C 177.800 177.800 176.686 1.114
RESID 33 (A): CA 53.700 53.700 52.701 0.999
RESID 33 (A): CB 22.300 22.300 19.436 2.864
RESID 33 (A): H 8.727 8.727 8.862 -0.135
RESID 34 (A): N 123.100 123.100 122.046 1.054
RESID 34 (A): HA 4.260 4.260 4.600 -0.340
RESID 34 (A): C 176.500 176.500 174.993 1.507
RESID 34 (A): CA 51.900 51.900 52.018 -0.118
RESID 34 (A): CB 19.300 19.300 20.215 -0.915
RESID 34 (A): H 8.244 8.244 7.903 0.341
RESID 35 (H): HA 4.560 4.560 5.593 -1.033
RESID 35 (H): CA 55.700 55.700 54.643 1.057
RESID 35 (H): CB 32.000 32.000 32.499 -0.499
RESID 36 (T): N 117.700 117.700 119.500 -1.800
RESID 36 (T): HA 4.221 4.221 4.523 -0.302
RESID 36 (T): C 170.500 170.500 172.896 -2.396
RESID 36 (T): CA 62.000 62.000 61.930 0.070
RESID 36 (T): CB 72.600 72.600 70.440 2.160
RESID 36 (T): H 8.244 8.244 8.283 -0.039
RESID 37 (W): N 124.900 124.900 130.225 -5.325
RESID 37 (W): HA 5.465 5.465 5.053 0.412
RESID 37 (W): C 176.000 176.000 173.960 2.040
RESID 37 (W): CA 55.700 55.700 55.280 0.420
RESID 37 (W): CB 31.500 31.500 29.958 1.542
RESID 37 (W): H 8.729 8.729 8.881 -0.152
RESID 38 (L): N 120.900 120.900 128.344 -7.444
RESID 38 (L): HA 4.420 4.420 4.659 -0.239
RESID 38 (L): C 176.000 176.000 175.994 0.006
RESID 38 (L): CA 54.000 54.000 54.052 -0.052
RESID 38 (L): CB 45.800 45.800 42.838 2.962
RESID 38 (L): H 9.631 9.631 8.033 1.598
RESID 39 (L): N 120.200 120.200 122.962 -2.762
RESID 39 (L): HA 4.960 4.960 4.531 0.429
RESID 39 (L): C 178.000 178.000 176.700 1.300
RESID 39 (L): CA 53.400 53.400 54.449 -1.049
RESID 39 (L): CB 39.600 39.600 41.271 -1.671
RESID 39 (L): H 8.465 8.465 8.539 -0.074
RESID 40 (D): N 126.400 126.400 117.745 8.655
RESID 40 (D): HA 4.190 4.190 4.411 -0.221
RESID 40 (D): C 175.200 175.200 177.003 -1.803
RESID 40 (D): CA 57.100 57.100 53.065 4.035
RESID 40 (D): CB 39.400 39.400 41.080 -1.680
RESID 40 (D): H 9.825 9.825 7.894 1.931
RESID 41 (D): N 125.700 125.700 116.198 9.502
RESID 41 (D): HA 4.480 4.480 4.420 0.060
RESID 41 (D): H 7.359 7.359 8.719 -1.360
RESID 42 (E): N 122.700 122.700 118.903 3.797
RESID 42 (E): HA 4.939 4.939 4.647 0.292
RESID 42 (E): C 173.900 173.900 173.928 -0.028
RESID 42 (E): CA 52.900 52.900 52.933 -0.033
RESID 42 (E): CB 31.300 31.300 31.838 -0.538
RESID 42 (E): H 8.107 8.107 8.321 -0.214
RESID 43 (P): HA 5.000 5.000 4.281 0.719
RESID 43 (P): CA 62.700 62.700 62.842 -0.142
RESID 43 (P): CB 32.000 32.000 32.158 -0.158
RESID 44 (V): N 122.800 122.800 124.867 -2.067
RESID 44 (V): HA 4.161 4.161 3.816 0.345
RESID 44 (V): C 173.700 173.700 174.257 -0.557
RESID 44 (V): CA 61.300 61.300 62.462 -1.161
RESID 44 (V): CB 33.600 33.600 30.895 2.705
RESID 44 (V): H 8.416 8.416 8.150 0.266
RESID 45 (R): N 124.800 124.800 126.928 -2.128
RESID 45 (R): HA 4.884 4.884 4.373 0.511
RESID 45 (R): C 174.200 174.200 175.514 -1.314
RESID 45 (R): CA 54.000 54.000 56.064 -2.064
RESID 45 (R): CB 31.500 31.500 31.676 -0.176
RESID 45 (R): H 8.141 8.141 8.131 0.010
RESID 46 (T): N 118.400 118.400 112.148 6.252
RESID 46 (T): HA 4.230 4.230 3.887 0.343
RESID 46 (T): C 174.400 174.400 173.835 0.565
RESID 46 (T): CA 64.200 64.200 63.616 0.584
RESID 46 (T): CB 69.200 69.200 68.086 1.114
RESID 46 (T): H 8.621 8.621 7.995 0.626
RESID 47 (S): N 121.800 121.800 115.512 6.288
RESID 47 (S): HA 4.753 4.753 4.783 -0.030
RESID 47 (S): C 174.800 174.800 175.407 -0.607
RESID 47 (S): CA 58.300 58.300 56.850 1.450
RESID 47 (S): CB 64.600 64.600 64.143 0.457
RESID 47 (S): H 9.390 9.390 8.063 1.327
RESID 48 (E): N 119.900 119.900 121.228 -1.328
RESID 48 (E): HA 4.090 4.090 4.038 0.052
RESID 48 (E): C 176.800 176.800 177.376 -0.576
RESID 48 (E): CA 59.700 59.700 59.646 0.054
RESID 48 (E): CB 29.100 29.100 28.919 0.181
RESID 48 (E): H 9.136 9.136 8.773 0.363
RESID 49 (N): N 113.000 113.000 114.664 -1.664
RESID 49 (N): HA 4.890 4.890 4.513 0.377
RESID 49 (N): C 173.800 173.800 174.297 -0.497
RESID 49 (N): CA 52.700 52.700 53.205 -0.505
RESID 49 (N): CB 39.600 39.600 37.664 1.936
RESID 49 (N): H 8.223 8.223 8.078 0.145
RESID 50 (A): N 123.500 123.500 118.630 4.870
RESID 50 (A): HA 5.385 5.385 4.513 0.872
RESID 50 (A): C 175.000 175.000 175.240 -0.240
RESID 50 (A): CA 52.000 52.000 52.363 -0.363
RESID 50 (A): CB 21.700 21.700 20.526 1.174
RESID 50 (A): H 7.446 7.446 7.845 -0.399
RESID 51 (E): N 122.200 122.200 123.593 -1.393
RESID 51 (E): HA 4.630 4.630 4.576 0.054
RESID 51 (E): C 174.000 174.000 174.314 -0.314
RESID 51 (E): CA 55.300 55.300 56.061 -0.761
RESID 51 (E): CB 33.100 33.100 33.607 -0.507
RESID 51 (E): H 9.148 9.148 8.175 0.973
RESID 52 (V): N 124.100 124.100 124.643 -0.543
RESID 52 (V): HA 4.560 4.560 4.150 0.410
RESID 52 (V): C 176.000 176.000 175.883 0.117
RESID 52 (V): CA 61.400 61.400 62.183 -0.783
RESID 52 (V): CB 33.300 33.300 32.432 0.868
RESID 52 (V): H 7.990 7.990 8.443 -0.453
RESID 53 (V): N 123.600 123.600 120.571 3.029
RESID 53 (V): HA 4.560 4.560 4.464 0.096
RESID 53 (V): C 174.700 174.700 174.002 0.698
RESID 53 (V): CA 60.300 60.300 61.123 -0.823
RESID 53 (V): CB 36.800 36.800 34.936 1.864
RESID 53 (V): H 8.972 8.972 8.429 0.543
RESID 54 (F): N 119.000 119.000 125.129 -6.129
RESID 54 (F): HA 5.238 5.238 5.007 0.231
RESID 54 (F): C 173.200 173.200 174.284 -1.084
RESID 54 (F): CA 55.900 55.900 55.247 0.653
RESID 54 (F): CB 40.900 40.900 40.993 -0.093
RESID 54 (F): H 7.507 7.507 8.145 -0.638
RESID 55 (F): N 117.400 117.400 125.115 -7.715
RESID 55 (F): HA 5.008 5.008 4.802 0.206
RESID 55 (F): C 176.600 176.600 175.108 1.492
RESID 55 (F): CA 56.800 56.800 56.666 0.134
RESID 55 (F): CB 43.800 43.800 41.393 2.407
RESID 55 (F): H 9.279 9.279 8.266 1.013
RESID 56 (E): N 120.300 120.300 118.280 2.020
RESID 56 (E): HA 3.959 3.959 4.017 -0.058
RESID 56 (E): C 177.300 177.300 175.469 1.831
RESID 56 (E): CA 56.000 56.000 57.265 -1.265
RESID 56 (E): CB 27.400 27.400 27.626 -0.226
RESID 56 (E): H 9.731 9.731 9.109 0.622
RESID 57 (N): N 111.600 111.600 116.430 -4.830
RESID 57 (N): HA 4.296 4.296 4.286 0.010
RESID 57 (N): C 173.300 173.300 175.711 -2.411
RESID 57 (N): CA 54.300 54.300 53.588 0.712
RESID 57 (N): CB 37.600 37.600 38.124 -0.524
RESID 57 (N): H 9.146 9.146 8.514 0.632
RESID 58 (G): N 103.500 103.500 102.214 1.286
RESID 58 (G): CA 45.000 45.000 44.923 0.077
RESID 58 (G): H 7.356 7.356 8.016 -0.660
RESID 59 (L): N 119.800 119.800 118.943 0.857
RESID 59 (L): HA 4.299 4.299 4.361 -0.062
RESID 59 (L): C 175.600 175.600 175.665 -0.065
RESID 59 (L): CA 56.600 56.600 55.417 1.183
RESID 59 (L): CB 43.500 43.500 43.426 0.074
RESID 59 (L): H 7.341 7.341 7.157 0.184
RESID 60 (R): N 116.700 116.700 118.054 -1.354
RESID 60 (R): HA 5.211 5.211 4.791 0.420
RESID 60 (R): C 173.700 173.700 174.487 -0.787
RESID 60 (R): CA 54.800 54.800 54.746 0.054
RESID 60 (R): CB 33.900 33.900 31.718 2.182
RESID 60 (R): H 7.188 7.188 7.733 -0.545
RESID 61 (H): N 126.500 126.500 124.117 2.383
RESID 61 (H): HA 4.840 4.840 3.898 0.942
RESID 61 (H): C 173.600 173.600 173.489 0.111
RESID 61 (H): CA 56.800 56.800 56.784 0.016
RESID 61 (H): CB 35.900 35.900 29.989 5.911
RESID 61 (H): H 8.824 8.824 8.161 0.663
RESID 62 (L): N 124.100 124.100 126.931 -2.831
RESID 62 (L): HA 5.630 5.630 4.778 0.852
RESID 62 (L): C 173.200 173.200 173.798 -0.598
RESID 62 (L): CA 55.000 55.000 53.763 1.237
RESID 62 (L): CB 47.000 47.000 45.979 1.021
RESID 62 (L): H 9.040 9.040 8.099 0.941
RESID 63 (L): N 124.200 124.200 128.049 -3.849
RESID 63 (L): HA 4.521 4.521 4.725 -0.204
RESID 63 (L): C 173.600 173.600 174.494 -0.894
RESID 63 (L): CA 52.800 52.800 53.202 -0.402
RESID 63 (L): CB 42.700 42.700 44.876 -2.176
RESID 63 (L): H 8.350 8.350 8.147 0.203
RESID 64 (L): N 128.100 128.100 126.087 2.013
RESID 64 (L): HA 5.200 5.200 4.894 0.306
RESID 64 (L): C 175.400 175.400 175.095 0.305
RESID 64 (L): CA 53.500 53.500 54.042 -0.542
RESID 64 (L): CB 44.700 44.700 43.481 1.219
RESID 64 (L): H 8.765 8.765 7.798 0.967
RESID 65 (L): N 125.700 125.700 123.158 2.542
RESID 65 (L): HA 5.110 5.110 4.706 0.404
RESID 65 (L): C 175.900 175.900 175.902 -0.002
RESID 65 (L): CA 53.100 53.100 54.492 -1.392
RESID 65 (L): CB 45.100 45.100 43.934 1.165
RESID 65 (L): H 9.023 9.023 7.980 1.043
RESID 66 (K): N 118.000 118.000 123.438 -5.438
RESID 66 (K): HA 4.777 4.777 4.610 0.167
RESID 66 (K): C 174.700 174.700 176.718 -2.018
RESID 66 (K): CA 54.700 54.700 54.961 -0.261
RESID 66 (K): CB 36.700 36.700 34.101 2.599
RESID 66 (K): H 8.175 8.175 8.539 -0.364
RESID 67 (N): N 115.900 115.900 117.294 -1.394
RESID 67 (N): HA 4.006 4.006 4.405 -0.399
RESID 67 (N): C 176.200 176.200 174.391 1.809
RESID 67 (N): CA 53.900 53.900 53.522 0.378
RESID 67 (N): CB 36.700 36.700 38.094 -1.394
RESID 67 (N): H 8.667 8.667 8.603 0.064
RESID 68 (L): N 115.500 115.500 120.550 -5.050
RESID 68 (L): HA 4.020 4.020 4.182 -0.162
RESID 68 (L): C 177.700 177.700 176.680 1.020
RESID 68 (L): CA 56.400 56.400 55.789 0.611
RESID 68 (L): CB 43.700 43.700 39.747 3.953
RESID 68 (L): H 7.794 7.794 7.525 0.269
RESID 69 (R): N 122.400 122.400 126.584 -4.184
RESID 69 (R): HA 4.790 4.790 4.708 0.082
RESID 69 (R): C 175.100 175.100 174.809 0.291
RESID 69 (R): CA 53.100 53.100 53.696 -0.596
RESID 69 (R): CB 30.500 30.500 30.306 0.194
RESID 69 (R): H 9.456 9.456 7.913 1.543
RESID 70 (P): HA 4.173 4.173 4.303 -0.130
RESID 70 (P): C 178.300 178.300 177.392 0.908
RESID 70 (P): CA 66.000 66.000 65.243 0.757
RESID 70 (P): CB 31.600 31.600 32.320 -0.720
RESID 71 (Q): N 114.200 114.200 118.619 -4.419
RESID 71 (Q): HA 4.263 4.263 4.044 0.219
RESID 71 (Q): C 175.400 175.400 177.479 -2.079
RESID 71 (Q): CA 57.400 57.400 58.202 -0.802
RESID 71 (Q): CB 28.000 28.000 28.588 -0.588
RESID 71 (Q): H 8.810 8.810 8.124 0.686
RESID 72 (D): N 120.500 120.500 119.354 1.146
RESID 72 (D): HA 5.012 5.012 4.403 0.609
RESID 72 (D): C 175.300 175.300 176.914 -1.614
RESID 72 (D): CA 55.500 55.500 55.584 -0.084
RESID 72 (D): CB 41.500 41.500 40.489 1.011
RESID 72 (D): H 8.354 8.354 8.181 0.173
RESID 73 (S): N 114.500 114.500 115.461 -0.961
RESID 73 (S): HA 4.842 4.842 4.221 0.621
RESID 73 (S): C 175.400 175.400 173.656 1.744
RESID 73 (S): CA 60.900 60.900 59.299 1.601
RESID 73 (S): CB 64.000 64.000 63.622 0.378
RESID 73 (S): H 7.385 7.385 7.759 -0.374
RESID 74 (C): N 119.400 119.400 122.845 -3.445
RESID 74 (C): HA 4.984 4.984 4.646 0.338
RESID 74 (C): C 172.000 172.000 172.477 -0.477
RESID 74 (C): CA 57.100 57.100 57.812 -0.712
RESID 74 (C): CB 29.600 29.600 29.183 0.417
RESID 74 (C): H 8.633 8.633 8.159 0.474
RESID 75 (R): N 122.700 122.700 121.563 1.137
RESID 75 (R): HA 4.264 4.264 4.395 -0.131
RESID 75 (R): C 175.700 175.700 175.430 0.270
RESID 75 (R): CA 56.100 56.100 55.519 0.581
RESID 75 (R): CB 30.300 30.300 31.179 -0.879
RESID 75 (R): H 7.987 7.987 8.135 -0.148
RESID 76 (V): N 132.600 132.600 126.470 6.130
RESID 76 (V): HA 4.650 4.650 4.265 0.385
RESID 76 (V): C 175.000 175.000 174.177 0.823
RESID 76 (V): CA 61.900 61.900 61.633 0.267
RESID 76 (V): CB 33.600 33.600 34.658 -1.058
RESID 76 (V): H 9.191 9.191 8.027 1.164
RESID 77 (T): N 122.300 122.300 123.214 -0.914
RESID 77 (T): HA 4.980 4.980 4.632 0.348
RESID 77 (T): C 171.700 171.700 172.448 -0.748
RESID 77 (T): CA 61.600 61.600 61.856 -0.256
RESID 77 (T): CB 72.300 72.300 70.964 1.336
RESID 77 (T): H 8.962 8.962 8.560 0.402
RESID 78 (F): N 127.400 127.400 128.428 -1.028
RESID 78 (F): HA 4.490 4.490 4.362 0.128
RESID 78 (F): C 172.200 172.200 172.286 -0.086
RESID 78 (F): CA 56.800 56.800 56.053 0.747
RESID 78 (F): CB 40.400 40.400 41.671 -1.271
RESID 78 (F): H 8.905 8.905 8.525 0.380
RESID 79 (L): N 126.800 126.800 129.495 -2.695
RESID 79 (L): HA 4.814 4.814 4.429 0.385
RESID 79 (L): C 174.800 174.800 173.673 1.127
RESID 79 (L): CA 53.000 53.000 53.549 -0.549
RESID 79 (L): CB 46.100 46.100 44.023 2.077
RESID 79 (L): H 7.906 7.906 7.931 -0.025
RESID 80 (A): N 122.500 122.500 128.213 -5.713
RESID 80 (A): HA 4.108 4.108 4.458 -0.350
RESID 80 (A): C 176.900 176.900 177.110 -0.210
RESID 80 (A): CA 51.600 51.600 49.987 1.613
RESID 80 (A): CB 19.800 19.800 18.577 1.223
RESID 80 (A): H 7.921 7.921 7.438 0.483
RESID 81 (G): N 115.800 115.800 113.188 2.612
RESID 81 (G): C 174.500 174.500 173.621 0.879
RESID 81 (G): CA 47.300 47.300 45.322 1.978
RESID 81 (G): H 8.849 8.849 7.913 0.936
RESID 82 (D): N 126.400 126.400 120.358 6.042
RESID 82 (D): HA 4.450 4.450 4.317 0.133
RESID 82 (D): C 175.700 175.700 176.496 -0.796
RESID 82 (D): CA 54.200 54.200 56.243 -2.043
RESID 82 (D): CB 40.800 40.800 41.000 -0.200
RESID 82 (D): H 8.657 8.657 8.388 0.269
RESID 83 (M): N 121.900 121.900 118.929 2.971
RESID 83 (M): HA 4.405 4.405 4.516 -0.111
RESID 83 (M): C 174.400 174.400 174.609 -0.209
RESID 83 (M): CA 55.700 55.700 55.177 0.523
RESID 83 (M): CB 34.100 34.100 32.700 1.400
RESID 83 (M): H 8.087 8.087 7.481 0.606
RESID 84 (V): N 121.700 121.700 119.513 2.187
RESID 84 (V): HA 5.010 5.010 4.804 0.206
RESID 84 (V): C 174.500 174.500 175.294 -0.794
RESID 84 (V): CA 60.400 60.400 59.983 0.417
RESID 84 (V): CB 35.300 35.300 34.018 1.282
RESID 84 (V): H 8.113 8.113 8.178 -0.065
RESID 85 (T): N 122.800 122.800 118.238 4.562
RESID 85 (T): HA 4.361 4.361 4.813 -0.452
RESID 85 (T): C 170.800 170.800 173.691 -2.891
RESID 85 (T): CA 60.600 60.600 60.904 -0.304
RESID 85 (T): CB 69.300 69.300 70.958 -1.658
RESID 85 (T): H 8.728 8.728 8.519 0.209
RESID 86 (S): N 121.300 121.300 120.352 0.948
RESID 86 (S): HA 5.853 5.853 4.730 1.123
RESID 86 (S): C 172.400 172.400 172.625 -0.225
RESID 86 (S): CA 56.900 56.900 57.148 -0.248
RESID 86 (S): CB 67.200 67.200 65.957 1.243
RESID 86 (S): H 8.229 8.229 8.356 -0.127
RESID 87 (A): N 124.800 124.800 124.655 0.145
RESID 87 (A): HA 4.530 4.530 4.629 -0.099
RESID 87 (A): C 174.100 174.100 174.643 -0.543
RESID 87 (A): CA 51.700 51.700 51.515 0.185
RESID 87 (A): CB 22.500 22.500 21.818 0.682
RESID 87 (A): H 9.240 9.240 8.154 1.086
RESID 88 (F): N 116.500 116.500 117.594 -1.094
RESID 88 (F): HA 5.170 5.170 4.687 0.483
RESID 88 (F): C 174.700 174.700 175.554 -0.854
RESID 88 (F): CA 58.500 58.500 58.328 0.172
RESID 88 (F): CB 41.800 41.800 40.621 1.179
RESID 88 (F): H 8.878 8.878 8.427 0.451
RESID 89 (L): N 124.700 124.700 118.923 5.777
RESID 89 (L): HA 5.449 5.449 5.062 0.387
RESID 89 (L): C 176.100 176.100 175.801 0.299
RESID 89 (L): CA 53.700 53.700 54.352 -0.652
RESID 89 (L): CB 44.600 44.600 46.148 -1.548
RESID 89 (L): H 9.306 9.306 8.298 1.008
RESID 90 (T): N 124.000 124.000 120.831 3.169
RESID 90 (T): HA 4.053 4.053 4.783 -0.730
RESID 90 (T): C 172.300 172.300 172.733 -0.433
RESID 90 (T): CA 61.900 61.900 61.652 0.248
RESID 90 (T): CB 70.700 70.700 71.708 -1.008
RESID 90 (T): H 8.993 8.993 8.307 0.686
RESID 91 (V): N 126.500 126.500 125.584 0.916
RESID 91 (V): HA 4.500 4.500 5.151 -0.651
RESID 91 (V): C 175.300 175.300 175.332 -0.032
RESID 91 (V): CA 60.200 60.200 60.683 -0.483
RESID 91 (V): CB 42.500 42.500 33.610 8.890
RESID 91 (V): H 8.553 8.553 8.531 0.022
RESID 92 (R): N 127.000 127.000 126.286 0.714
RESID 92 (R): HA 4.440 4.440 4.854 -0.414
RESID 92 (R): C 175.800 175.800 175.130 0.670
RESID 92 (R): CA 54.900 54.900 54.803 0.097
RESID 92 (R): CB 31.900 31.900 32.568 -0.668
RESID 92 (R): H 8.712 8.712 7.950 0.762
RESID 93 (G): N 110.400 110.400 109.439 0.961
RESID 93 (G): C 173.600 173.600 174.037 -0.437
RESID 93 (G): CA 44.900 44.900 44.151 0.749
RESID 93 (G): H 8.665 8.665 8.585 0.080
RESID 95 (L): HA 3.998 3.998 4.600 -0.602
RESID 95 (L): C 176.600 176.600 176.353 0.247
RESID 95 (L): CA 53.500 53.500 55.050 -1.550
RESID 95 (L): CB 44.000 44.000 43.566 0.434
RESID 96 (E): N 121.300 121.300 125.233 -3.933
RESID 96 (E): HA 4.263 4.263 4.056 0.207
RESID 96 (E): C 176.700 176.700 175.363 1.337
RESID 96 (E): CA 57.900 57.900 56.180 1.720
RESID 96 (E): CB 29.800 29.800 30.212 -0.412
RESID 96 (E): H 8.040 8.040 8.831 -0.791
RESID 97 (H): N 119.900 119.900 122.967 -3.067
RESID 97 (H): HA 4.033 4.033 4.529 -0.496
RESID 97 (H): C 175.300 175.300 173.659 1.641
RESID 97 (H): CA 56.700 56.700 56.583 0.117
RESID 97 (H): CB 31.100 31.100 28.262 2.838
RESID 97 (H): H 8.127 8.127 8.274 -0.147
N HA C CA CB H
RESID 3 (K): 3.474 -0.269 2.465 0.130 -2.123 0.521
RESID 4 (N): 2.572 -0.888 0.092 -0.362 -2.493 0.063
RESID 5 (T): -4.431 -0.060 -0.901 -1.616 1.695 0.625
RESID 6 (V): -7.003 0.084 -3.242 0.138 -1.190 -0.233
RESID 7 (V): 1.311 -0.147 0.784 -0.207 -0.076 -0.110
RESID 8 (R): 0.508 -0.032 0.131 0.936 -1.066 0.075
RESID 9 (G): 2.160 ----- -0.205 0.209 ----- 0.357
RESID 10 (L): -4.232 0.099 0.384 -0.113 1.074 -0.466
RESID 11 (E): -0.320 0.241 0.589 -0.360 0.804 0.290
RESID 12 (N): 0.494 0.274 1.114 0.786 -0.361 0.436
RESID 13 (V): 0.070 0.095 -0.054 0.729 0.856 0.403
RESID 14 (E): 0.492 0.342 -0.318 -0.187 -0.908 -0.105
RESID 15 (A): -1.678 -0.001 -0.304 -1.827 1.701 0.496
RESID 16 (L): -2.994 0.011 -0.898 -0.887 0.928 -0.043
RESID 17 (E): 1.207 0.109 -0.925 0.122 -0.297 -0.064
RESID 18 (G): 2.298 ----- 0.548 -0.386 ----- 1.341
RESID 19 (G): 8.597 ----- -1.522 0.062 ----- 0.613
RESID 20 (E): -5.369 0.520 1.204 -1.762 0.849 -0.645
RESID 21 (A): -7.641 -0.332 -1.725 -0.227 2.887 0.381
RESID 22 (L): 1.333 0.143 -1.370 0.378 2.848 -0.537
RESID 23 (F): -0.028 0.656 -1.405 0.294 2.970 0.755
RESID 24 (E): -4.055 0.437 0.668 0.351 0.846 0.286
RESID 25 (C): 0.392 0.317 -0.700 -1.811 -0.094 0.896
RESID 26 (Q): -1.967 0.586 -0.232 -1.040 1.906 0.353
RESID 27 (L): 6.651 -0.070 0.763 0.682 -1.093 1.316
RESID 28 (S): -3.759 -0.520 3.465 3.129 0.343 0.656
RESID 29 (Q): -2.347 0.588 -0.519 -2.352 0.955 0.250
RESID 30 (P): ----- -0.605 ----- 0.152 0.089 -----
RESID 31 (E): 4.665 0.005 -0.090 0.349 0.993 -0.074
RESID 32 (V): -3.321 -0.330 0.498 -0.772 -1.189 0.109
RESID 33 (A): -1.647 0.463 1.114 0.999 2.864 -0.135
RESID 34 (A): 1.054 -0.340 1.507 -0.118 -0.915 0.341
RESID 35 (H): ----- -1.033 ----- 1.057 -0.499 -----
RESID 36 (T): -1.800 -0.302 -2.396 0.070 2.160 -0.039
RESID 37 (W): -5.325 0.412 2.040 0.420 1.542 -0.152
RESID 38 (L): -7.444 -0.239 0.006 -0.052 2.962 1.598
RESID 39 (L): -2.762 0.429 1.300 -1.049 -1.671 -0.074
RESID 40 (D): 8.655 -0.221 -1.803 4.035 -1.680 1.931
RESID 41 (D): 9.502 0.060 ----- ----- ----- -1.360
RESID 42 (E): 3.797 0.292 -0.028 -0.033 -0.538 -0.214
RESID 43 (P): ----- 0.719 ----- -0.142 -0.158 -----
RESID 44 (V): -2.067 0.345 -0.557 -1.161 2.705 0.266
RESID 45 (R): -2.128 0.511 -1.314 -2.064 -0.176 0.010
RESID 46 (T): 6.252 0.343 0.565 0.584 1.114 0.626
RESID 47 (S): 6.288 -0.030 -0.607 1.450 0.457 1.327
RESID 48 (E): -1.328 0.052 -0.576 0.054 0.181 0.363
RESID 49 (N): -1.664 0.377 -0.497 -0.505 1.936 0.145
RESID 50 (A): 4.870 0.872 -0.240 -0.363 1.174 -0.399
RESID 51 (E): -1.393 0.054 -0.314 -0.761 -0.507 0.973
RESID 52 (V): -0.543 0.410 0.117 -0.783 0.868 -0.453
RESID 53 (V): 3.029 0.096 0.698 -0.823 1.864 0.543
RESID 54 (F): -6.129 0.231 -1.084 0.653 -0.093 -0.638
RESID 55 (F): -7.715 0.206 1.492 0.134 2.407 1.013
RESID 56 (E): 2.020 -0.058 1.831 -1.265 -0.226 0.622
RESID 57 (N): -4.830 0.010 -2.411 0.712 -0.524 0.632
RESID 58 (G): 1.286 ----- ----- 0.077 ----- -0.660
RESID 59 (L): 0.857 -0.062 -0.065 1.183 0.074 0.184
RESID 60 (R): -1.354 0.420 -0.787 0.054 2.182 -0.545
RESID 61 (H): 2.383 0.942 0.111 0.016 5.911 0.663
RESID 62 (L): -2.831 0.852 -0.598 1.237 1.021 0.941
RESID 63 (L): -3.849 -0.204 -0.894 -0.402 -2.176 0.203
RESID 64 (L): 2.013 0.306 0.305 -0.542 1.219 0.967
RESID 65 (L): 2.542 0.404 -0.002 -1.392 1.165 1.043
RESID 66 (K): -5.438 0.167 -2.018 -0.261 2.599 -0.364
RESID 67 (N): -1.394 -0.399 1.809 0.378 -1.394 0.064
RESID 68 (L): -5.050 -0.162 1.020 0.611 3.953 0.269
RESID 69 (R): -4.184 0.082 0.291 -0.596 0.194 1.543
RESID 70 (P): ----- -0.130 0.908 0.757 -0.720 -----
RESID 71 (Q): -4.419 0.219 -2.079 -0.802 -0.588 0.686
RESID 72 (D): 1.146 0.609 -1.614 -0.084 1.011 0.173
RESID 73 (S): -0.961 0.621 1.744 1.601 0.378 -0.374
RESID 74 (C): -3.445 0.338 -0.477 -0.712 0.417 0.474
RESID 75 (R): 1.137 -0.131 0.270 0.581 -0.879 -0.148
RESID 76 (V): 6.130 0.385 0.823 0.267 -1.058 1.164
RESID 77 (T): -0.914 0.348 -0.748 -0.256 1.336 0.402
RESID 78 (F): -1.028 0.128 -0.086 0.747 -1.271 0.380
RESID 79 (L): -2.695 0.385 1.127 -0.549 2.077 -0.025
RESID 80 (A): -5.713 -0.350 -0.210 1.613 1.223 0.483
RESID 81 (G): 2.612 ----- 0.879 1.978 ----- 0.936
RESID 82 (D): 6.042 0.133 -0.796 -2.043 -0.200 0.269
RESID 83 (M): 2.971 -0.111 -0.209 0.523 1.400 0.606
RESID 84 (V): 2.187 0.206 -0.794 0.417 1.282 -0.065
RESID 85 (T): 4.562 -0.452 -2.891 -0.304 -1.658 0.209
RESID 86 (S): 0.948 1.123 -0.225 -0.248 1.243 -0.127
RESID 87 (A): 0.145 -0.099 -0.543 0.185 0.682 1.086
RESID 88 (F): -1.094 0.483 -0.854 0.172 1.179 0.451
RESID 89 (L): 5.777 0.387 0.299 -0.652 -1.548 1.008
RESID 90 (T): 3.169 -0.730 -0.433 0.248 -1.008 0.686
RESID 91 (V): 0.916 -0.651 -0.032 -0.483 8.890 0.022
RESID 92 (R): 0.714 -0.414 0.670 0.097 -0.668 0.762
RESID 93 (G): 0.961 ----- -0.437 0.749 ----- 0.080
RESID 95 (L): ----- -0.602 0.247 -1.550 0.434 -----
RESID 96 (E): -3.933 0.207 1.337 1.720 -0.412 -0.791
RESID 97 (H): -3.067 -0.496 1.641 0.117 2.838 -0.147
DATA CS_STAT_INFO N RMS: 3.846 ppm Count: 90 Average Difference: 0.159 +/- 3.864 ppm
DATA CS_STAT_INFO HA RMS: 0.518 ppm Count: 101 Average Difference: -0.138 +/- 0.501 ppm
DATA CS_STAT_INFO C RMS: 1.177 ppm Count: 90 Average Difference: 0.052 +/- 1.183 ppm
DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 94 Average Difference: 0.006 +/- 1.019 ppm
DATA CS_STAT_INFO CB RMS: 1.853 ppm Count: 88 Average Difference: -0.616 +/- 1.757 ppm
DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 90 Average Difference: -0.300 +/- 0.583 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 126.411 -0.311
RESID 2 (A): HA 4.374 4.374 4.485 -0.111
RESID 2 (A): C 177.500 177.500 176.307 1.193
RESID 2 (A): CA 52.400 52.400 52.929 -0.529
RESID 2 (A): CB 19.200 19.200 20.751 -1.551
RESID 2 (A): H 8.204 8.204 8.504 -0.300
RESID 3 (K): N 121.500 121.500 119.488 2.012
RESID 3 (K): HA 4.250 4.250 4.470 -0.220
RESID 3 (K): C 176.100 176.100 173.847 2.253
RESID 3 (K): CA 56.200 56.200 56.954 -0.754
RESID 3 (K): CB 32.800 32.800 34.924 -2.124
RESID 3 (K): H 8.364 8.364 8.061 0.303
RESID 4 (N): N 122.700 122.700 123.005 -0.305
RESID 4 (N): HA 4.554 4.554 5.611 -1.057
RESID 4 (N): C 174.600 174.600 174.166 0.434
RESID 4 (N): CA 51.900 51.900 52.938 -1.038
RESID 4 (N): CB 38.300 38.300 40.653 -2.353
RESID 4 (N): H 8.534 8.534 8.569 -0.035
RESID 5 (T): N 113.900 113.900 121.800 -7.900
RESID 5 (T): HA 4.463 4.463 4.635 -0.172
RESID 5 (T): C 172.200 172.200 173.230 -1.030
RESID 5 (T): CA 60.400 60.400 61.698 -1.298
RESID 5 (T): CB 72.700 72.700 71.522 1.177
RESID 5 (T): H 8.886 8.886 8.234 0.652
RESID 6 (V): N 121.100 121.100 127.112 -6.012
RESID 6 (V): HA 3.980 3.980 3.941 0.039
RESID 6 (V): C 172.200 172.200 175.305 -3.105
RESID 6 (V): CA 62.500 62.500 63.000 -0.500
RESID 6 (V): CB 31.400 31.400 32.673 -1.273
RESID 6 (V): H 8.428 8.428 8.805 -0.377
RESID 7 (V): N 129.400 129.400 127.604 1.796
RESID 7 (V): HA 3.980 3.980 4.218 -0.238
RESID 7 (V): C 176.500 176.500 175.341 1.159
RESID 7 (V): CA 64.400 64.400 63.728 0.672
RESID 7 (V): CB 32.300 32.300 32.862 -0.562
RESID 7 (V): H 8.860 8.860 8.426 0.434
RESID 8 (R): N 120.500 120.500 120.954 -0.454
RESID 8 (R): HA 4.558 4.558 4.618 -0.060
RESID 8 (R): C 174.800 174.800 174.669 0.131
RESID 8 (R): CA 56.300 56.300 55.365 0.935
RESID 8 (R): CB 32.500 32.500 33.330 -0.830
RESID 8 (R): H 7.724 7.724 7.610 0.114
RESID 9 (G): N 112.800 112.800 110.238 2.562
RESID 9 (G): C 173.300 173.300 173.685 -0.385
RESID 9 (G): CA 43.800 43.800 43.834 -0.034
RESID 9 (G): H 8.727 8.727 8.398 0.329
RESID 10 (L): N 115.400 115.400 120.471 -5.071
RESID 10 (L): HA 4.460 4.460 4.434 0.026
RESID 10 (L): C 177.000 177.000 176.281 0.719
RESID 10 (L): CA 55.100 55.100 55.179 -0.079
RESID 10 (L): CB 43.500 43.500 42.503 0.997
RESID 10 (L): H 7.851 7.851 8.246 -0.395
RESID 11 (E): N 120.400 120.400 121.702 -1.302
RESID 11 (E): HA 4.726 4.726 4.603 0.123
RESID 11 (E): C 175.100 175.100 175.292 -0.192
RESID 11 (E): CA 54.200 54.200 54.657 -0.457
RESID 11 (E): CB 32.700 32.700 31.825 0.875
RESID 11 (E): H 8.507 8.507 8.512 -0.005
RESID 12 (N): N 118.600 118.600 120.515 -1.915
RESID 12 (N): HA 5.113 5.113 4.843 0.270
RESID 12 (N): C 176.100 176.100 175.208 0.892
RESID 12 (N): CA 53.800 53.800 54.549 -0.749
RESID 12 (N): CB 38.700 38.700 39.184 -0.484
RESID 12 (N): H 8.770 8.770 8.631 0.139
RESID 13 (V): N 120.300 120.300 123.249 -2.949
RESID 13 (V): HA 4.253 4.253 4.242 0.011
RESID 13 (V): C 174.200 174.200 173.994 0.206
RESID 13 (V): CA 62.200 62.200 61.362 0.838
RESID 13 (V): CB 36.200 36.200 35.348 0.852
RESID 13 (V): H 8.583 8.583 8.167 0.416
RESID 14 (E): N 128.100 128.100 126.883 1.217
RESID 14 (E): HA 5.250 5.250 4.793 0.457
RESID 14 (E): C 174.700 174.700 175.095 -0.395
RESID 14 (E): CA 54.900 54.900 55.228 -0.328
RESID 14 (E): CB 30.700 30.700 31.900 -1.200
RESID 14 (E): H 8.545 8.545 8.666 -0.121
RESID 15 (A): N 128.800 128.800 128.126 0.674
RESID 15 (A): HA 4.760 4.760 4.752 0.008
RESID 15 (A): C 175.100 175.100 174.789 0.311
RESID 15 (A): CA 49.700 49.700 51.631 -1.931
RESID 15 (A): CB 23.500 23.500 22.044 1.456
RESID 15 (A): H 9.050 9.050 8.627 0.423
RESID 16 (L): N 121.300 121.300 121.838 -0.538
RESID 16 (L): HA 4.710 4.710 4.360 0.350
RESID 16 (L): C 176.600 176.600 176.843 -0.243
RESID 16 (L): CA 53.300 53.300 54.015 -0.715
RESID 16 (L): CB 44.000 44.000 43.317 0.683
RESID 16 (L): H 8.530 8.530 8.512 0.018
RESID 17 (E): N 121.300 121.300 119.032 2.268
RESID 17 (E): HA 4.260 4.260 4.081 0.179
RESID 17 (E): C 176.700 176.700 177.539 -0.839
RESID 17 (E): CA 57.900 57.900 57.733 0.167
RESID 17 (E): CB 29.800 29.800 29.585 0.215
RESID 17 (E): H 8.040 8.040 8.219 -0.179
RESID 18 (G): N 116.500 116.500 111.063 5.437
RESID 18 (G): C 174.900 174.900 174.548 0.352
RESID 18 (G): CA 44.900 44.900 45.599 -0.699
RESID 18 (G): H 9.925 9.925 8.399 1.526
RESID 19 (G): N 116.500 116.500 107.434 9.066
RESID 19 (G): C 171.000 171.000 172.546 -1.546
RESID 19 (G): CA 43.600 43.600 43.784 -0.184
RESID 19 (G): H 8.669 8.669 7.741 0.928
RESID 20 (E): N 113.700 113.700 118.936 -5.236
RESID 20 (E): HA 5.336 5.336 4.728 0.608
RESID 20 (E): C 175.600 175.600 174.740 0.860
RESID 20 (E): CA 53.500 53.500 55.426 -1.926
RESID 20 (E): CB 33.600 33.600 32.227 1.373
RESID 20 (E): H 7.760 7.760 8.308 -0.548
RESID 21 (A): N 120.400 120.400 128.732 -8.332
RESID 21 (A): HA 4.491 4.491 4.679 -0.188
RESID 21 (A): C 173.400 173.400 174.852 -1.452
RESID 21 (A): CA 51.100 51.100 51.464 -0.364
RESID 21 (A): CB 25.000 25.000 21.875 3.125
RESID 21 (A): H 8.846 8.846 8.291 0.555
RESID 22 (L): N 123.800 123.800 120.952 2.848
RESID 22 (L): HA 5.236 5.236 5.249 -0.013
RESID 22 (L): C 175.000 175.000 176.065 -1.065
RESID 22 (L): CA 53.800 53.800 54.185 -0.385
RESID 22 (L): CB 45.000 45.000 45.456 -0.456
RESID 22 (L): H 7.974 7.974 8.127 -0.153
RESID 23 (F): N 124.700 124.700 123.290 1.410
RESID 23 (F): HA 5.430 5.430 4.809 0.621
RESID 23 (F): C 173.200 173.200 175.242 -2.042
RESID 23 (F): CA 57.400 57.400 57.209 0.191
RESID 23 (F): CB 42.600 42.600 40.420 2.180
RESID 23 (F): H 9.272 9.272 8.375 0.897
RESID 24 (E): N 121.500 121.500 124.923 -3.423
RESID 24 (E): HA 5.780 5.780 5.247 0.533
RESID 24 (E): C 175.400 175.400 175.723 -0.323
RESID 24 (E): CA 54.800 54.800 55.413 -0.613
RESID 24 (E): CB 34.300 34.300 31.691 2.609
RESID 24 (E): H 8.612 8.612 8.641 -0.029
RESID 25 (C): N 119.800 119.800 123.654 -3.854
RESID 25 (C): HA 5.035 5.035 4.718 0.317
RESID 25 (C): C 172.400 172.400 172.909 -0.509
RESID 25 (C): CA 55.700 55.700 57.698 -1.998
RESID 25 (C): CB 30.900 30.900 30.808 0.092
RESID 25 (C): H 9.201 9.201 8.217 0.984
RESID 26 (Q): N 121.800 121.800 128.217 -6.417
RESID 26 (Q): HA 5.418 5.418 5.138 0.280
RESID 26 (Q): C 174.700 174.700 174.433 0.267
RESID 26 (Q): CA 54.000 54.000 53.972 0.028
RESID 26 (Q): CB 32.300 32.300 29.515 2.784
RESID 26 (Q): H 8.705 8.705 8.313 0.392
RESID 27 (L): N 127.800 127.800 123.221 4.579
RESID 27 (L): HA 5.200 5.200 5.041 0.159
RESID 27 (L): C 176.300 176.300 175.779 0.521
RESID 27 (L): CA 53.100 53.100 52.313 0.787
RESID 27 (L): CB 43.900 43.900 44.593 -0.693
RESID 27 (L): H 9.326 9.326 7.751 1.575
RESID 28 (S): N 113.100 113.100 115.753 -2.653
RESID 28 (S): HA 4.276 4.276 4.778 -0.502
RESID 28 (S): C 176.300 176.300 173.227 3.073
RESID 28 (S): CA 60.100 60.100 57.316 2.784
RESID 28 (S): CB 63.500 63.500 62.870 0.631
RESID 28 (S): H 8.834 8.834 8.095 0.739
RESID 29 (Q): N 121.400 121.400 123.530 -2.130
RESID 29 (Q): HA 5.403 5.403 5.051 0.352
RESID 29 (Q): C 172.800 172.800 173.942 -1.142
RESID 29 (Q): CA 52.300 52.300 54.235 -1.935
RESID 29 (Q): CB 29.100 29.100 28.595 0.505
RESID 29 (Q): H 8.671 8.671 8.627 0.044
RESID 30 (P): HA 3.870 3.870 4.580 -0.710
RESID 30 (P): CA 63.600 63.600 63.094 0.506
RESID 30 (P): CB 32.400 32.400 30.743 1.657
RESID 31 (E): N 121.500 121.500 119.105 2.395
RESID 31 (E): HA 4.456 4.456 4.497 -0.041
RESID 31 (E): C 174.000 174.000 174.714 -0.714
RESID 31 (E): CA 55.600 55.600 54.866 0.734
RESID 31 (E): CB 32.400 32.400 32.382 0.018
RESID 31 (E): H 7.745 7.745 8.196 -0.451
RESID 32 (V): N 114.400 114.400 115.944 -1.544
RESID 32 (V): HA 4.092 4.092 4.667 -0.575
RESID 32 (V): C 175.700 175.700 174.779 0.921
RESID 32 (V): CA 60.100 60.100 61.628 -1.528
RESID 32 (V): CB 32.400 32.400 33.628 -1.228
RESID 32 (V): H 8.135 8.135 8.156 -0.021
RESID 33 (A): N 125.700 125.700 130.590 -4.890
RESID 33 (A): HA 4.850 4.850 4.548 0.302
RESID 33 (A): C 177.800 177.800 176.832 0.968
RESID 33 (A): CA 53.700 53.700 52.915 0.785
RESID 33 (A): CB 22.300 22.300 19.963 2.337
RESID 33 (A): H 8.727 8.727 8.789 -0.062
RESID 34 (A): N 123.100 123.100 122.202 0.898
RESID 34 (A): HA 4.260 4.260 4.469 -0.209
RESID 34 (A): C 176.500 176.500 174.737 1.763
RESID 34 (A): CA 51.900 51.900 52.137 -0.237
RESID 34 (A): CB 19.300 19.300 19.910 -0.610
RESID 34 (A): H 8.244 8.244 7.799 0.445
RESID 35 (H): HA 4.560 4.560 5.128 -0.568
RESID 35 (H): CA 55.700 55.700 55.766 -0.066
RESID 35 (H): CB 32.000 32.000 32.959 -0.959
RESID 36 (T): N 117.700 117.700 120.980 -3.280
RESID 36 (T): HA 4.221 4.221 4.674 -0.453
RESID 36 (T): C 170.500 170.500 172.711 -2.211
RESID 36 (T): CA 62.000 62.000 61.772 0.228
RESID 36 (T): CB 72.600 72.600 70.465 2.135
RESID 36 (T): H 8.244 8.244 8.208 0.036
RESID 37 (W): N 124.900 124.900 129.916 -5.016
RESID 37 (W): HA 5.465 5.465 5.480 -0.015
RESID 37 (W): C 176.000 176.000 174.164 1.836
RESID 37 (W): CA 55.700 55.700 55.645 0.056
RESID 37 (W): CB 31.500 31.500 30.998 0.502
RESID 37 (W): H 8.729 8.729 8.904 -0.175
RESID 38 (L): N 120.900 120.900 128.752 -7.852
RESID 38 (L): HA 4.420 4.420 4.779 -0.359
RESID 38 (L): C 176.000 176.000 176.349 -0.349
RESID 38 (L): CA 54.000 54.000 54.154 -0.154
RESID 38 (L): CB 45.800 45.800 42.858 2.942
RESID 38 (L): H 9.631 9.631 8.175 1.456
RESID 39 (L): N 120.200 120.200 122.631 -2.431
RESID 39 (L): HA 4.960 4.960 4.910 0.050
RESID 39 (L): C 178.000 178.000 177.466 0.534
RESID 39 (L): CA 53.400 53.400 54.719 -1.319
RESID 39 (L): CB 39.600 39.600 42.093 -2.493
RESID 39 (L): H 8.465 8.465 8.597 -0.132
RESID 40 (D): N 126.400 126.400 119.207 7.193
RESID 40 (D): HA 4.190 4.190 4.479 -0.289
RESID 40 (D): C 175.200 175.200 176.977 -1.777
RESID 40 (D): CA 57.100 57.100 53.910 3.190
RESID 40 (D): CB 39.400 39.400 42.042 -2.642
RESID 40 (D): H 9.825 9.825 8.208 1.617
RESID 41 (D): N 125.700 125.700 119.913 5.787
RESID 41 (D): HA 4.480 4.480 4.510 -0.030
RESID 41 (D): H 7.359 7.359 8.666 -1.307
RESID 42 (E): N 122.700 122.700 119.276 3.424
RESID 42 (E): HA 4.939 4.939 4.675 0.264
RESID 42 (E): C 173.900 173.900 174.049 -0.149
RESID 42 (E): CA 52.900 52.900 53.126 -0.226
RESID 42 (E): CB 31.300 31.300 31.973 -0.673
RESID 42 (E): H 8.107 8.107 8.273 -0.166
RESID 43 (P): HA 5.000 5.000 4.378 0.622
RESID 43 (P): CA 62.700 62.700 62.791 -0.090
RESID 43 (P): CB 32.000 32.000 32.296 -0.296
RESID 44 (V): N 122.800 122.800 124.662 -1.862
RESID 44 (V): HA 4.161 4.161 3.879 0.282
RESID 44 (V): C 173.700 173.700 174.894 -1.194
RESID 44 (V): CA 61.300 61.300 63.217 -1.917
RESID 44 (V): CB 33.600 33.600 29.460 4.140
RESID 44 (V): H 8.416 8.416 8.487 -0.071
RESID 45 (R): N 124.800 124.800 124.329 0.471
RESID 45 (R): HA 4.884 4.884 4.448 0.436
RESID 45 (R): C 174.200 174.200 177.632 -3.432
RESID 45 (R): CA 54.000 54.000 56.921 -2.921
RESID 45 (R): CB 31.500 31.500 31.955 -0.455
RESID 45 (R): H 8.141 8.141 8.150 -0.009
RESID 46 (T): N 118.400 118.400 114.605 3.795
RESID 46 (T): HA 4.230 4.230 3.918 0.312
RESID 46 (T): C 174.400 174.400 174.590 -0.190
RESID 46 (T): CA 64.200 64.200 64.931 -0.731
RESID 46 (T): CB 69.200 69.200 68.867 0.333
RESID 46 (T): H 8.621 8.621 8.360 0.261
RESID 47 (S): N 121.800 121.800 112.628 9.172
RESID 47 (S): HA 4.753 4.753 4.591 0.162
RESID 47 (S): C 174.800 174.800 174.243 0.557
RESID 47 (S): CA 58.300 58.300 57.691 0.609
RESID 47 (S): CB 64.600 64.600 64.729 -0.129
RESID 47 (S): H 9.390 9.390 7.962 1.428
RESID 48 (E): N 119.900 119.900 121.518 -1.618
RESID 48 (E): HA 4.090 4.090 3.962 0.128
RESID 48 (E): C 176.800 176.800 177.893 -1.093
RESID 48 (E): CA 59.700 59.700 59.882 -0.182
RESID 48 (E): CB 29.100 29.100 29.189 -0.089
RESID 48 (E): H 9.136 9.136 8.798 0.338
RESID 49 (N): N 113.000 113.000 117.250 -4.250
RESID 49 (N): HA 4.890 4.890 4.543 0.347
RESID 49 (N): C 173.800 173.800 174.025 -0.225
RESID 49 (N): CA 52.700 52.700 53.635 -0.935
RESID 49 (N): CB 39.600 39.600 39.101 0.499
RESID 49 (N): H 8.223 8.223 7.680 0.543
RESID 50 (A): N 123.500 123.500 118.482 5.018
RESID 50 (A): HA 5.385 5.385 4.608 0.777
RESID 50 (A): C 175.000 175.000 174.645 0.355
RESID 50 (A): CA 52.000 52.000 51.954 0.046
RESID 50 (A): CB 21.700 21.700 20.770 0.930
RESID 50 (A): H 7.446 7.446 8.017 -0.571
RESID 51 (E): N 122.200 122.200 123.057 -0.857
RESID 51 (E): HA 4.630 4.630 4.756 -0.126
RESID 51 (E): C 174.000 174.000 174.139 -0.139
RESID 51 (E): CA 55.300 55.300 56.220 -0.920
RESID 51 (E): CB 33.100 33.100 33.602 -0.502
RESID 51 (E): H 9.148 9.148 8.046 1.102
RESID 52 (V): N 124.100 124.100 123.930 0.170
RESID 52 (V): HA 4.560 4.560 4.449 0.111
RESID 52 (V): C 176.000 176.000 175.070 0.930
RESID 52 (V): CA 61.400 61.400 60.446 0.954
RESID 52 (V): CB 33.300 33.300 32.413 0.887
RESID 52 (V): H 7.990 7.990 7.984 0.006
RESID 53 (V): N 123.600 123.600 121.822 1.778
RESID 53 (V): HA 4.560 4.560 4.566 -0.006
RESID 53 (V): C 174.700 174.700 173.694 1.006
RESID 53 (V): CA 60.300 60.300 61.010 -0.710
RESID 53 (V): CB 36.800 36.800 36.211 0.589
RESID 53 (V): H 8.972 8.972 8.267 0.705
RESID 54 (F): N 119.000 119.000 124.085 -5.085
RESID 54 (F): HA 5.238 5.238 4.885 0.353
RESID 54 (F): C 173.200 173.200 174.906 -1.706
RESID 54 (F): CA 55.900 55.900 57.257 -1.357
RESID 54 (F): CB 40.900 40.900 40.770 0.130
RESID 54 (F): H 7.507 7.507 8.319 -0.812
RESID 55 (F): N 117.400 117.400 121.506 -4.106
RESID 55 (F): HA 5.008 5.008 4.705 0.303
RESID 55 (F): C 176.600 176.600 174.667 1.933
RESID 55 (F): CA 56.800 56.800 57.484 -0.684
RESID 55 (F): CB 43.800 43.800 43.541 0.259
RESID 55 (F): H 9.279 9.279 8.057 1.222
RESID 56 (E): N 120.300 120.300 122.718 -2.418
RESID 56 (E): HA 3.959 3.959 3.929 0.030
RESID 56 (E): C 177.300 177.300 175.899 1.401
RESID 56 (E): CA 56.000 56.000 57.356 -1.356
RESID 56 (E): CB 27.400 27.400 27.993 -0.593
RESID 56 (E): H 9.731 9.731 9.072 0.659
RESID 57 (N): N 111.600 111.600 113.843 -2.243
RESID 57 (N): HA 4.296 4.296 4.489 -0.193
RESID 57 (N): C 173.300 173.300 175.840 -2.540
RESID 57 (N): CA 54.300 54.300 53.485 0.815
RESID 57 (N): CB 37.600 37.600 37.350 0.250
RESID 57 (N): H 9.146 9.146 8.753 0.393
RESID 58 (G): N 103.500 103.500 102.370 1.130
RESID 58 (G): CA 45.000 45.000 45.584 -0.584
RESID 58 (G): H 7.356 7.356 7.990 -0.634
RESID 59 (L): N 119.800 119.800 120.821 -1.021
RESID 59 (L): HA 4.299 4.299 4.025 0.274
RESID 59 (L): C 175.600 175.600 175.649 -0.049
RESID 59 (L): CA 56.600 56.600 56.566 0.034
RESID 59 (L): CB 43.500 43.500 42.751 0.749
RESID 59 (L): H 7.341 7.341 7.268 0.073
RESID 60 (R): N 116.700 116.700 115.959 0.741
RESID 60 (R): HA 5.211 5.211 4.746 0.465
RESID 60 (R): C 173.700 173.700 174.428 -0.728
RESID 60 (R): CA 54.800 54.800 54.358 0.442
RESID 60 (R): CB 33.900 33.900 31.164 2.736
RESID 60 (R): H 7.188 7.188 7.162 0.026
RESID 61 (H): N 126.500 126.500 122.139 4.361
RESID 61 (H): HA 4.840 4.840 4.479 0.361
RESID 61 (H): C 173.600 173.600 174.407 -0.807
RESID 61 (H): CA 56.800 56.800 56.668 0.132
RESID 61 (H): CB 35.900 35.900 30.671 5.229
RESID 61 (H): H 8.824 8.824 7.794 1.030
RESID 62 (L): N 124.100 124.100 125.082 -0.982
RESID 62 (L): HA 5.630 5.630 4.650 0.980
RESID 62 (L): C 173.200 173.200 175.007 -1.807
RESID 62 (L): CA 55.000 55.000 53.941 1.059
RESID 62 (L): CB 47.000 47.000 44.492 2.508
RESID 62 (L): H 9.040 9.040 8.422 0.618
RESID 63 (L): N 124.200 124.200 125.258 -1.058
RESID 63 (L): HA 4.521 4.521 4.682 -0.161
RESID 63 (L): C 173.600 173.600 174.480 -0.880
RESID 63 (L): CA 52.800 52.800 53.624 -0.824
RESID 63 (L): CB 42.700 42.700 44.538 -1.838
RESID 63 (L): H 8.350 8.350 8.572 -0.222
RESID 64 (L): N 128.100 128.100 128.512 -0.412
RESID 64 (L): HA 5.200 5.200 4.703 0.497
RESID 64 (L): C 175.400 175.400 174.778 0.622
RESID 64 (L): CA 53.500 53.500 53.987 -0.487
RESID 64 (L): CB 44.700 44.700 44.105 0.595
RESID 64 (L): H 8.765 8.765 7.891 0.874
RESID 65 (L): N 125.700 125.700 127.943 -2.243
RESID 65 (L): HA 5.110 5.110 4.764 0.346
RESID 65 (L): C 175.900 175.900 175.629 0.271
RESID 65 (L): CA 53.100 53.100 53.874 -0.774
RESID 65 (L): CB 45.100 45.100 42.633 2.467
RESID 65 (L): H 9.023 9.023 8.054 0.969
RESID 66 (K): N 118.000 118.000 123.414 -5.414
RESID 66 (K): HA 4.777 4.777 4.389 0.388
RESID 66 (K): C 174.700 174.700 176.211 -1.511
RESID 66 (K): CA 54.700 54.700 55.095 -0.395
RESID 66 (K): CB 36.700 36.700 34.446 2.254
RESID 66 (K): H 8.175 8.175 8.414 -0.239
RESID 67 (N): N 115.900 115.900 117.389 -1.489
RESID 67 (N): HA 4.006 4.006 4.409 -0.403
RESID 67 (N): C 176.200 176.200 175.098 1.102
RESID 67 (N): CA 53.900 53.900 53.671 0.229
RESID 67 (N): CB 36.700 36.700 37.435 -0.735
RESID 67 (N): H 8.667 8.667 8.678 -0.011
RESID 68 (L): N 115.500 115.500 119.650 -4.150
RESID 68 (L): HA 4.020 4.020 4.376 -0.356
RESID 68 (L): C 177.700 177.700 176.878 0.822
RESID 68 (L): CA 56.400 56.400 55.648 0.752
RESID 68 (L): CB 43.700 43.700 40.660 3.040
RESID 68 (L): H 7.794 7.794 7.410 0.384
RESID 69 (R): N 122.400 122.400 124.066 -1.666
RESID 69 (R): HA 4.790 4.790 4.790 0.000
RESID 69 (R): C 175.100 175.100 174.909 0.191
RESID 69 (R): CA 53.100 53.100 53.539 -0.439
RESID 69 (R): CB 30.500 30.500 29.585 0.915
RESID 69 (R): H 9.456 9.456 9.485 -0.029
RESID 70 (P): HA 4.173 4.173 4.519 -0.346
RESID 70 (P): C 178.300 178.300 177.330 0.970
RESID 70 (P): CA 66.000 66.000 64.891 1.109
RESID 70 (P): CB 31.600 31.600 32.201 -0.601
RESID 71 (Q): N 114.200 114.200 118.717 -4.517
RESID 71 (Q): HA 4.263 4.263 4.071 0.192
RESID 71 (Q): C 175.400 175.400 177.515 -2.115
RESID 71 (Q): CA 57.400 57.400 58.175 -0.775
RESID 71 (Q): CB 28.000 28.000 28.692 -0.692
RESID 71 (Q): H 8.810 8.810 8.203 0.607
RESID 72 (D): N 120.500 120.500 117.463 3.037
RESID 72 (D): HA 5.012 5.012 4.384 0.628
RESID 72 (D): C 175.300 175.300 177.188 -1.888
RESID 72 (D): CA 55.500 55.500 55.121 0.379
RESID 72 (D): CB 41.500 41.500 40.150 1.350
RESID 72 (D): H 8.354 8.354 8.304 0.050
RESID 73 (S): N 114.500 114.500 116.352 -1.852
RESID 73 (S): HA 4.842 4.842 4.211 0.631
RESID 73 (S): C 175.400 175.400 173.588 1.812
RESID 73 (S): CA 60.900 60.900 60.135 0.765
RESID 73 (S): CB 64.000 64.000 63.466 0.534
RESID 73 (S): H 7.385 7.385 8.027 -0.642
RESID 74 (C): N 119.400 119.400 122.853 -3.453
RESID 74 (C): HA 4.984 4.984 4.735 0.249
RESID 74 (C): C 172.000 172.000 172.961 -0.961
RESID 74 (C): CA 57.100 57.100 56.522 0.578
RESID 74 (C): CB 29.600 29.600 30.872 -1.272
RESID 74 (C): H 8.633 8.633 8.314 0.319
RESID 75 (R): N 122.700 122.700 119.835 2.865
RESID 75 (R): HA 4.264 4.264 4.663 -0.399
RESID 75 (R): C 175.700 175.700 175.506 0.194
RESID 75 (R): CA 56.100 56.100 54.192 1.908
RESID 75 (R): CB 30.300 30.300 30.829 -0.529
RESID 75 (R): H 7.987 7.987 8.303 -0.316
RESID 76 (V): N 132.600 132.600 122.433 10.167
RESID 76 (V): HA 4.650 4.650 4.217 0.433
RESID 76 (V): C 175.000 175.000 174.402 0.598
RESID 76 (V): CA 61.900 61.900 61.647 0.253
RESID 76 (V): CB 33.600 33.600 32.785 0.815
RESID 76 (V): H 9.191 9.191 8.058 1.133
RESID 77 (T): N 122.300 122.300 123.910 -1.610
RESID 77 (T): HA 4.980 4.980 4.506 0.474
RESID 77 (T): C 171.700 171.700 172.337 -0.637
RESID 77 (T): CA 61.600 61.600 61.822 -0.222
RESID 77 (T): CB 72.300 72.300 70.203 2.097
RESID 77 (T): H 8.962 8.962 8.563 0.399
RESID 78 (F): N 127.400 127.400 128.912 -1.512
RESID 78 (F): HA 4.490 4.490 4.371 0.119
RESID 78 (F): C 172.200 172.200 172.535 -0.335
RESID 78 (F): CA 56.800 56.800 55.714 1.086
RESID 78 (F): CB 40.400 40.400 41.422 -1.022
RESID 78 (F): H 8.905 8.905 8.413 0.492
RESID 79 (L): N 126.800 126.800 129.800 -3.000
RESID 79 (L): HA 4.814 4.814 4.559 0.255
RESID 79 (L): C 174.800 174.800 174.006 0.794
RESID 79 (L): CA 53.000 53.000 53.316 -0.316
RESID 79 (L): CB 46.100 46.100 43.520 2.580
RESID 79 (L): H 7.906 7.906 8.025 -0.119
RESID 80 (A): N 122.500 122.500 127.905 -5.405
RESID 80 (A): HA 4.108 4.108 4.227 -0.119
RESID 80 (A): C 176.900 176.900 177.303 -0.403
RESID 80 (A): CA 51.600 51.600 49.677 1.923
RESID 80 (A): CB 19.800 19.800 19.028 0.772
RESID 80 (A): H 7.921 7.921 7.572 0.349
RESID 81 (G): N 115.800 115.800 112.372 3.428
RESID 81 (G): C 174.500 174.500 173.821 0.679
RESID 81 (G): CA 47.300 47.300 45.057 2.243
RESID 81 (G): H 8.849 8.849 7.700 1.149
RESID 82 (D): N 126.400 126.400 120.916 5.484
RESID 82 (D): HA 4.450 4.450 4.362 0.088
RESID 82 (D): C 175.700 175.700 175.696 0.004
RESID 82 (D): CA 54.200 54.200 55.766 -1.566
RESID 82 (D): CB 40.800 40.800 40.505 0.295
RESID 82 (D): H 8.657 8.657 8.344 0.313
RESID 83 (M): N 121.900 121.900 118.691 3.209
RESID 83 (M): HA 4.405 4.405 4.630 -0.225
RESID 83 (M): C 174.400 174.400 174.075 0.325
RESID 83 (M): CA 55.700 55.700 55.021 0.679
RESID 83 (M): CB 34.100 34.100 35.733 -1.633
RESID 83 (M): H 8.087 8.087 7.432 0.655
RESID 84 (V): N 121.700 121.700 123.515 -1.815
RESID 84 (V): HA 5.010 5.010 4.951 0.059
RESID 84 (V): C 174.500 174.500 174.908 -0.408
RESID 84 (V): CA 60.400 60.400 59.953 0.447
RESID 84 (V): CB 35.300 35.300 35.150 0.150
RESID 84 (V): H 8.113 8.113 8.478 -0.365
RESID 85 (T): N 122.800 122.800 121.615 1.185
RESID 85 (T): HA 4.361 4.361 4.755 -0.394
RESID 85 (T): C 170.800 170.800 173.402 -2.602
RESID 85 (T): CA 60.600 60.600 60.787 -0.187
RESID 85 (T): CB 69.300 69.300 70.921 -1.621
RESID 85 (T): H 8.728 8.728 8.474 0.254
RESID 86 (S): N 121.300 121.300 120.368 0.932
RESID 86 (S): HA 5.853 5.853 5.169 0.684
RESID 86 (S): C 172.400 172.400 172.341 0.059
RESID 86 (S): CA 56.900 56.900 57.253 -0.353
RESID 86 (S): CB 67.200 67.200 66.040 1.160
RESID 86 (S): H 8.229 8.229 8.351 -0.122
RESID 87 (A): N 124.800 124.800 123.555 1.245
RESID 87 (A): HA 4.530 4.530 4.663 -0.133
RESID 87 (A): C 174.100 174.100 174.655 -0.555
RESID 87 (A): CA 51.700 51.700 51.620 0.080
RESID 87 (A): CB 22.500 22.500 21.631 0.869
RESID 87 (A): H 9.240 9.240 7.883 1.357
RESID 88 (F): N 116.500 116.500 117.781 -1.281
RESID 88 (F): HA 5.170 5.170 4.583 0.587
RESID 88 (F): C 174.700 174.700 175.085 -0.385
RESID 88 (F): CA 58.500 58.500 58.285 0.215
RESID 88 (F): CB 41.800 41.800 39.936 1.864
RESID 88 (F): H 8.878 8.878 8.482 0.396
RESID 89 (L): N 124.700 124.700 120.892 3.808
RESID 89 (L): HA 5.449 5.449 4.920 0.529
RESID 89 (L): C 176.100 176.100 176.038 0.062
RESID 89 (L): CA 53.700 53.700 54.322 -0.622
RESID 89 (L): CB 44.600 44.600 45.550 -0.951
RESID 89 (L): H 9.306 9.306 8.703 0.603
RESID 90 (T): N 124.000 124.000 123.622 0.378
RESID 90 (T): HA 4.053 4.053 4.694 -0.641
RESID 90 (T): C 172.300 172.300 172.902 -0.602
RESID 90 (T): CA 61.900 61.900 62.020 -0.120
RESID 90 (T): CB 70.700 70.700 70.126 0.574
RESID 90 (T): H 8.993 8.993 8.488 0.505
RESID 91 (V): N 126.500 126.500 126.819 -0.319
RESID 91 (V): HA 4.500 4.500 5.059 -0.559
RESID 91 (V): C 175.300 175.300 175.098 0.202
RESID 91 (V): CA 60.200 60.200 60.873 -0.673
RESID 91 (V): CB 42.500 42.500 34.499 8.001
RESID 91 (V): H 8.553 8.553 8.461 0.092
RESID 92 (R): N 127.000 127.000 127.662 -0.662
RESID 92 (R): HA 4.440 4.440 4.714 -0.274
RESID 92 (R): C 175.800 175.800 175.577 0.223
RESID 92 (R): CA 54.900 54.900 54.201 0.699
RESID 92 (R): CB 31.900 31.900 31.527 0.372
RESID 92 (R): H 8.712 8.712 8.007 0.705
RESID 93 (G): N 110.400 110.400 109.221 1.179
RESID 93 (G): C 173.600 173.600 173.564 0.036
RESID 93 (G): CA 44.900 44.900 44.340 0.560
RESID 93 (G): H 8.665 8.665 8.599 0.066
RESID 95 (L): HA 3.998 3.998 4.411 -0.413
RESID 95 (L): C 176.600 176.600 176.979 -0.379
RESID 95 (L): CA 53.500 53.500 54.338 -0.838
RESID 95 (L): CB 44.000 44.000 43.052 0.948
RESID 96 (E): N 121.300 121.300 123.694 -2.394
RESID 96 (E): HA 4.263 4.263 4.245 0.018
RESID 96 (E): C 176.700 176.700 176.546 0.154
RESID 96 (E): CA 57.900 57.900 58.087 -0.187
RESID 96 (E): CB 29.800 29.800 30.231 -0.431
RESID 96 (E): H 8.040 8.040 8.747 -0.707
RESID 97 (H): N 119.900 119.900 116.129 3.771
RESID 97 (H): HA 4.033 4.033 4.687 -0.654
RESID 97 (H): C 175.300 175.300 174.350 0.950
RESID 97 (H): CA 56.700 56.700 57.222 -0.522
RESID 97 (H): CB 31.100 31.100 30.674 0.426
RESID 97 (H): H 8.127 8.127 8.281 -0.154
N HA C CA CB H
RESID 3 (K): 2.012 -0.220 2.253 -0.754 -2.124 0.303
RESID 4 (N): -0.305 -1.057 0.434 -1.038 -2.353 -0.035
RESID 5 (T): -7.900 -0.172 -1.030 -1.298 1.177 0.652
RESID 6 (V): -6.012 0.039 -3.105 -0.500 -1.273 -0.377
RESID 7 (V): 1.796 -0.238 1.159 0.672 -0.562 0.434
RESID 8 (R): -0.454 -0.060 0.131 0.935 -0.830 0.114
RESID 9 (G): 2.562 ----- -0.385 -0.034 ----- 0.329
RESID 10 (L): -5.071 0.026 0.719 -0.079 0.997 -0.395
RESID 11 (E): -1.302 0.123 -0.192 -0.457 0.875 -0.005
RESID 12 (N): -1.915 0.270 0.892 -0.749 -0.484 0.139
RESID 13 (V): -2.949 0.011 0.206 0.838 0.852 0.416
RESID 14 (E): 1.217 0.457 -0.395 -0.328 -1.200 -0.121
RESID 15 (A): 0.674 0.008 0.311 -1.931 1.456 0.423
RESID 16 (L): -0.538 0.350 -0.243 -0.715 0.683 0.018
RESID 17 (E): 2.268 0.179 -0.839 0.167 0.215 -0.179
RESID 18 (G): 5.437 ----- 0.352 -0.699 ----- 1.526
RESID 19 (G): 9.066 ----- -1.546 -0.184 ----- 0.928
RESID 20 (E): -5.236 0.608 0.860 -1.926 1.373 -0.548
RESID 21 (A): -8.332 -0.188 -1.452 -0.364 3.125 0.555
RESID 22 (L): 2.848 -0.013 -1.065 -0.385 -0.456 -0.153
RESID 23 (F): 1.410 0.621 -2.042 0.191 2.180 0.897
RESID 24 (E): -3.423 0.533 -0.323 -0.613 2.609 -0.029
RESID 25 (C): -3.854 0.317 -0.509 -1.998 0.092 0.984
RESID 26 (Q): -6.417 0.280 0.267 0.028 2.784 0.392
RESID 27 (L): 4.579 0.159 0.521 0.787 -0.693 1.575
RESID 28 (S): -2.653 -0.502 3.073 2.784 0.631 0.739
RESID 29 (Q): -2.130 0.352 -1.142 -1.935 0.505 0.044
RESID 30 (P): ----- -0.710 ----- 0.506 1.657 -----
RESID 31 (E): 2.395 -0.041 -0.714 0.734 0.018 -0.451
RESID 32 (V): -1.544 -0.575 0.921 -1.528 -1.228 -0.021
RESID 33 (A): -4.890 0.302 0.968 0.785 2.337 -0.062
RESID 34 (A): 0.898 -0.209 1.763 -0.237 -0.610 0.445
RESID 35 (H): ----- -0.568 ----- -0.066 -0.959 -----
RESID 36 (T): -3.280 -0.453 -2.211 0.228 2.135 0.036
RESID 37 (W): -5.016 -0.015 1.836 0.056 0.502 -0.175
RESID 38 (L): -7.852 -0.359 -0.349 -0.154 2.942 1.456
RESID 39 (L): -2.431 0.050 0.534 -1.319 -2.493 -0.132
RESID 40 (D): 7.193 -0.289 -1.777 3.190 -2.642 1.617
RESID 41 (D): 5.787 -0.030 ----- ----- ----- -1.307
RESID 42 (E): 3.424 0.264 -0.149 -0.226 -0.673 -0.166
RESID 43 (P): ----- 0.622 ----- -0.090 -0.296 -----
RESID 44 (V): -1.862 0.282 -1.194 -1.917 4.140 -0.071
RESID 45 (R): 0.471 0.436 -3.432 -2.921 -0.455 -0.009
RESID 46 (T): 3.795 0.312 -0.190 -0.731 0.333 0.261
RESID 47 (S): 9.172 0.162 0.557 0.609 -0.129 1.428
RESID 48 (E): -1.618 0.128 -1.093 -0.182 -0.089 0.338
RESID 49 (N): -4.250 0.347 -0.225 -0.935 0.499 0.543
RESID 50 (A): 5.018 0.777 0.355 0.046 0.930 -0.571
RESID 51 (E): -0.857 -0.126 -0.139 -0.920 -0.502 1.102
RESID 52 (V): 0.170 0.111 0.930 0.954 0.887 0.006
RESID 53 (V): 1.778 -0.006 1.006 -0.710 0.589 0.705
RESID 54 (F): -5.085 0.353 -1.706 -1.357 0.130 -0.812
RESID 55 (F): -4.106 0.303 1.933 -0.684 0.259 1.222
RESID 56 (E): -2.418 0.030 1.401 -1.356 -0.593 0.659
RESID 57 (N): -2.243 -0.193 -2.540 0.815 0.250 0.393
RESID 58 (G): 1.130 ----- ----- -0.584 ----- -0.634
RESID 59 (L): -1.021 0.274 -0.049 0.034 0.749 0.073
RESID 60 (R): 0.741 0.465 -0.728 0.442 2.736 0.026
RESID 61 (H): 4.361 0.361 -0.807 0.132 5.229 1.030
RESID 62 (L): -0.982 0.980 -1.807 1.059 2.508 0.618
RESID 63 (L): -1.058 -0.161 -0.880 -0.824 -1.838 -0.222
RESID 64 (L): -0.412 0.497 0.622 -0.487 0.595 0.874
RESID 65 (L): -2.243 0.346 0.271 -0.774 2.467 0.969
RESID 66 (K): -5.414 0.388 -1.511 -0.395 2.254 -0.239
RESID 67 (N): -1.489 -0.403 1.102 0.229 -0.735 -0.011
RESID 68 (L): -4.150 -0.356 0.822 0.752 3.040 0.384
RESID 69 (R): -1.666 0.000 0.191 -0.439 0.915 -0.029
RESID 70 (P): ----- -0.346 0.970 1.109 -0.601 -----
RESID 71 (Q): -4.517 0.192 -2.115 -0.775 -0.692 0.607
RESID 72 (D): 3.037 0.628 -1.888 0.379 1.350 0.050
RESID 73 (S): -1.852 0.631 1.812 0.765 0.534 -0.642
RESID 74 (C): -3.453 0.249 -0.961 0.578 -1.272 0.319
RESID 75 (R): 2.865 -0.399 0.194 1.908 -0.529 -0.316
RESID 76 (V): 10.167 0.433 0.598 0.253 0.815 1.133
RESID 77 (T): -1.610 0.474 -0.637 -0.222 2.097 0.399
RESID 78 (F): -1.512 0.119 -0.335 1.086 -1.022 0.492
RESID 79 (L): -3.000 0.255 0.794 -0.316 2.580 -0.119
RESID 80 (A): -5.405 -0.119 -0.403 1.923 0.772 0.349
RESID 81 (G): 3.428 ----- 0.679 2.243 ----- 1.149
RESID 82 (D): 5.484 0.088 0.004 -1.566 0.295 0.313
RESID 83 (M): 3.209 -0.225 0.325 0.679 -1.633 0.655
RESID 84 (V): -1.815 0.059 -0.408 0.447 0.150 -0.365
RESID 85 (T): 1.185 -0.394 -2.602 -0.187 -1.621 0.254
RESID 86 (S): 0.932 0.684 0.059 -0.353 1.160 -0.122
RESID 87 (A): 1.245 -0.133 -0.555 0.080 0.869 1.357
RESID 88 (F): -1.281 0.587 -0.385 0.215 1.864 0.396
RESID 89 (L): 3.808 0.529 0.062 -0.622 -0.951 0.603
RESID 90 (T): 0.378 -0.641 -0.602 -0.120 0.574 0.505
RESID 91 (V): -0.319 -0.559 0.202 -0.673 8.001 0.092
RESID 92 (R): -0.662 -0.274 0.223 0.699 0.372 0.705
RESID 93 (G): 1.179 ----- 0.036 0.560 ----- 0.066
RESID 95 (L): ----- -0.413 -0.379 -0.838 0.948 -----
RESID 96 (E): -2.394 0.018 0.154 -0.187 -0.431 -0.707
RESID 97 (H): 3.771 -0.654 0.950 -0.522 0.426 -0.154
DATA CS_STAT_INFO N RMS: 3.794 ppm Count: 90 Average Difference: 0.351 +/- 3.799 ppm
DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 101 Average Difference: -0.088 +/- 0.399 ppm
DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 90 Average Difference: 0.138 +/- 1.186 ppm
DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 94 Average Difference: 0.126 +/- 1.007 ppm
DATA CS_STAT_INFO CB RMS: 1.775 ppm Count: 88 Average Difference: -0.533 +/- 1.703 ppm
DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 90 Average Difference: -0.274 +/- 0.583 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 123.881 2.219
RESID 2 (A): HA 4.374 4.374 4.367 0.007
RESID 2 (A): C 177.500 177.500 176.176 1.324
RESID 2 (A): CA 52.400 52.400 52.826 -0.426
RESID 2 (A): CB 19.200 19.200 20.156 -0.956
RESID 2 (A): H 8.204 8.204 8.212 -0.008
RESID 3 (K): N 121.500 121.500 119.359 2.141
RESID 3 (K): HA 4.250 4.250 4.473 -0.223
RESID 3 (K): C 176.100 176.100 173.769 2.331
RESID 3 (K): CA 56.200 56.200 56.853 -0.653
RESID 3 (K): CB 32.800 32.800 34.692 -1.892
RESID 3 (K): H 8.364 8.364 7.949 0.415
RESID 4 (N): N 122.700 122.700 121.549 1.151
RESID 4 (N): HA 4.554 4.554 5.578 -1.024
RESID 4 (N): C 174.600 174.600 174.298 0.302
RESID 4 (N): CA 51.900 51.900 52.551 -0.651
RESID 4 (N): CB 38.300 38.300 40.885 -2.585
RESID 4 (N): H 8.534 8.534 8.344 0.190
RESID 5 (T): N 113.900 113.900 118.995 -5.095
RESID 5 (T): HA 4.463 4.463 4.643 -0.180
RESID 5 (T): C 172.200 172.200 173.242 -1.042
RESID 5 (T): CA 60.400 60.400 61.602 -1.202
RESID 5 (T): CB 72.700 72.700 71.783 0.917
RESID 5 (T): H 8.886 8.886 8.319 0.567
RESID 6 (V): N 121.100 121.100 127.604 -6.504
RESID 6 (V): HA 3.980 3.980 3.838 0.142
RESID 6 (V): C 172.200 172.200 175.697 -3.497
RESID 6 (V): CA 62.500 62.500 63.334 -0.834
RESID 6 (V): CB 31.400 31.400 32.454 -1.054
RESID 6 (V): H 8.428 8.428 8.627 -0.199
RESID 7 (V): N 129.400 129.400 128.176 1.224
RESID 7 (V): HA 3.980 3.980 4.146 -0.166
RESID 7 (V): C 176.500 176.500 175.935 0.565
RESID 7 (V): CA 64.400 64.400 63.955 0.445
RESID 7 (V): CB 32.300 32.300 32.294 0.006
RESID 7 (V): H 8.860 8.860 8.409 0.451
RESID 8 (R): N 120.500 120.500 120.314 0.186
RESID 8 (R): HA 4.558 4.558 4.514 0.044
RESID 8 (R): C 174.800 174.800 174.900 -0.100
RESID 8 (R): CA 56.300 56.300 55.064 1.236
RESID 8 (R): CB 32.500 32.500 32.820 -0.320
RESID 8 (R): H 7.724 7.724 7.441 0.283
RESID 9 (G): N 112.800 112.800 111.120 1.680
RESID 9 (G): C 173.300 173.300 173.311 -0.011
RESID 9 (G): CA 43.800 43.800 43.588 0.212
RESID 9 (G): H 8.727 8.727 8.391 0.336
RESID 10 (L): N 115.400 115.400 119.078 -3.678
RESID 10 (L): HA 4.460 4.460 4.498 -0.038
RESID 10 (L): C 177.000 177.000 176.616 0.384
RESID 10 (L): CA 55.100 55.100 55.307 -0.207
RESID 10 (L): CB 43.500 43.500 42.638 0.862
RESID 10 (L): H 7.851 7.851 8.326 -0.475
RESID 11 (E): N 120.400 120.400 118.993 1.407
RESID 11 (E): HA 4.726 4.726 4.600 0.126
RESID 11 (E): C 175.100 175.100 174.838 0.262
RESID 11 (E): CA 54.200 54.200 54.686 -0.486
RESID 11 (E): CB 32.700 32.700 32.423 0.277
RESID 11 (E): H 8.507 8.507 8.566 -0.059
RESID 12 (N): N 118.600 118.600 118.400 0.200
RESID 12 (N): HA 5.113 5.113 4.940 0.173
RESID 12 (N): C 176.100 176.100 175.300 0.800
RESID 12 (N): CA 53.800 53.800 53.596 0.203
RESID 12 (N): CB 38.700 38.700 38.841 -0.141
RESID 12 (N): H 8.770 8.770 8.468 0.302
RESID 13 (V): N 120.300 120.300 122.268 -1.968
RESID 13 (V): HA 4.253 4.253 4.270 -0.017
RESID 13 (V): C 174.200 174.200 174.251 -0.051
RESID 13 (V): CA 62.200 62.200 61.781 0.419
RESID 13 (V): CB 36.200 36.200 35.215 0.985
RESID 13 (V): H 8.583 8.583 7.997 0.586
RESID 14 (E): N 128.100 128.100 126.415 1.685
RESID 14 (E): HA 5.250 5.250 5.148 0.102
RESID 14 (E): C 174.700 174.700 175.176 -0.476
RESID 14 (E): CA 54.900 54.900 55.068 -0.168
RESID 14 (E): CB 30.700 30.700 32.506 -1.806
RESID 14 (E): H 8.545 8.545 8.603 -0.058
RESID 15 (A): N 128.800 128.800 127.163 1.637
RESID 15 (A): HA 4.760 4.760 4.649 0.111
RESID 15 (A): C 175.100 175.100 175.104 -0.004
RESID 15 (A): CA 49.700 49.700 51.850 -2.150
RESID 15 (A): CB 23.500 23.500 21.512 1.988
RESID 15 (A): H 9.050 9.050 8.474 0.576
RESID 16 (L): N 121.300 121.300 122.035 -0.735
RESID 16 (L): HA 4.710 4.710 4.329 0.381
RESID 16 (L): C 176.600 176.600 177.052 -0.452
RESID 16 (L): CA 53.300 53.300 54.187 -0.887
RESID 16 (L): CB 44.000 44.000 43.291 0.709
RESID 16 (L): H 8.530 8.530 8.487 0.043
RESID 17 (E): N 121.300 121.300 119.705 1.595
RESID 17 (E): HA 4.260 4.260 4.032 0.228
RESID 17 (E): C 176.700 176.700 177.669 -0.969
RESID 17 (E): CA 57.900 57.900 58.016 -0.115
RESID 17 (E): CB 29.800 29.800 30.209 -0.409
RESID 17 (E): H 8.040 8.040 8.135 -0.095
RESID 18 (G): N 116.500 116.500 112.166 4.334
RESID 18 (G): C 174.900 174.900 174.452 0.448
RESID 18 (G): CA 44.900 44.900 45.430 -0.530
RESID 18 (G): H 9.925 9.925 8.339 1.586
RESID 19 (G): N 116.500 116.500 106.894 9.606
RESID 19 (G): C 171.000 171.000 172.381 -1.381
RESID 19 (G): CA 43.600 43.600 43.820 -0.220
RESID 19 (G): H 8.669 8.669 7.792 0.877
RESID 20 (E): N 113.700 113.700 118.683 -4.983
RESID 20 (E): HA 5.336 5.336 4.715 0.621
RESID 20 (E): C 175.600 175.600 175.053 0.547
RESID 20 (E): CA 53.500 53.500 54.927 -1.427
RESID 20 (E): CB 33.600 33.600 32.597 1.003
RESID 20 (E): H 7.760 7.760 8.463 -0.703
RESID 21 (A): N 120.400 120.400 127.237 -6.837
RESID 21 (A): HA 4.491 4.491 4.713 -0.222
RESID 21 (A): C 173.400 173.400 175.041 -1.641
RESID 21 (A): CA 51.100 51.100 51.244 -0.144
RESID 21 (A): CB 25.000 25.000 21.813 3.187
RESID 21 (A): H 8.846 8.846 8.280 0.566
RESID 22 (L): N 123.800 123.800 119.392 4.408
RESID 22 (L): HA 5.236 5.236 5.477 -0.241
RESID 22 (L): C 175.000 175.000 175.730 -0.730
RESID 22 (L): CA 53.800 53.800 53.676 0.124
RESID 22 (L): CB 45.000 45.000 44.239 0.761
RESID 22 (L): H 7.974 7.974 8.012 -0.038
RESID 23 (F): N 124.700 124.700 122.080 2.620
RESID 23 (F): HA 5.430 5.430 4.805 0.625
RESID 23 (F): C 173.200 173.200 175.230 -2.030
RESID 23 (F): CA 57.400 57.400 57.351 0.049
RESID 23 (F): CB 42.600 42.600 41.149 1.451
RESID 23 (F): H 9.272 9.272 8.340 0.932
RESID 24 (E): N 121.500 121.500 126.080 -4.580
RESID 24 (E): HA 5.780 5.780 5.000 0.780
RESID 24 (E): C 175.400 175.400 176.117 -0.717
RESID 24 (E): CA 54.800 54.800 56.012 -1.212
RESID 24 (E): CB 34.300 34.300 29.422 4.878
RESID 24 (E): H 8.612 8.612 8.843 -0.231
RESID 25 (C): N 119.800 119.800 123.563 -3.763
RESID 25 (C): HA 5.035 5.035 4.694 0.341
RESID 25 (C): C 172.400 172.400 173.623 -1.223
RESID 25 (C): CA 55.700 55.700 58.276 -2.576
RESID 25 (C): CB 30.900 30.900 30.939 -0.039
RESID 25 (C): H 9.201 9.201 8.504 0.697
RESID 26 (Q): N 121.800 121.800 121.024 0.776
RESID 26 (Q): HA 5.418 5.418 4.832 0.586
RESID 26 (Q): C 174.700 174.700 174.249 0.451
RESID 26 (Q): CA 54.000 54.000 54.771 -0.771
RESID 26 (Q): CB 32.300 32.300 30.964 1.336
RESID 26 (Q): H 8.705 8.705 8.429 0.276
RESID 27 (L): N 127.800 127.800 127.780 0.020
RESID 27 (L): HA 5.200 5.200 4.674 0.526
RESID 27 (L): C 176.300 176.300 175.736 0.564
RESID 27 (L): CA 53.100 53.100 53.942 -0.842
RESID 27 (L): CB 43.900 43.900 45.542 -1.642
RESID 27 (L): H 9.326 9.326 8.136 1.190
RESID 28 (S): N 113.100 113.100 121.356 -8.256
RESID 28 (S): HA 4.276 4.276 4.643 -0.367
RESID 28 (S): C 176.300 176.300 172.843 3.457
RESID 28 (S): CA 60.100 60.100 58.276 1.824
RESID 28 (S): CB 63.500 63.500 62.471 1.030
RESID 28 (S): H 8.834 8.834 8.421 0.413
RESID 29 (Q): N 121.400 121.400 121.011 0.389
RESID 29 (Q): HA 5.403 5.403 4.648 0.755
RESID 29 (Q): C 172.800 172.800 173.435 -0.635
RESID 29 (Q): CA 52.300 52.300 55.037 -2.737
RESID 29 (Q): CB 29.100 29.100 28.145 0.955
RESID 29 (Q): H 8.671 8.671 7.855 0.816
RESID 30 (P): HA 3.870 3.870 4.368 -0.498
RESID 30 (P): CA 63.600 63.600 63.794 -0.194
RESID 30 (P): CB 32.400 32.400 32.258 0.142
RESID 31 (E): N 121.500 121.500 116.221 5.279
RESID 31 (E): HA 4.456 4.456 4.578 -0.122
RESID 31 (E): C 174.000 174.000 174.321 -0.321
RESID 31 (E): CA 55.600 55.600 54.998 0.602
RESID 31 (E): CB 32.400 32.400 32.483 -0.082
RESID 31 (E): H 7.745 7.745 7.844 -0.099
RESID 32 (V): N 114.400 114.400 123.660 -9.260
RESID 32 (V): HA 4.092 4.092 4.272 -0.180
RESID 32 (V): C 175.700 175.700 175.078 0.622
RESID 32 (V): CA 60.100 60.100 61.871 -1.771
RESID 32 (V): CB 32.400 32.400 32.155 0.245
RESID 32 (V): H 8.135 8.135 8.517 -0.382
RESID 33 (A): N 125.700 125.700 131.746 -6.046
RESID 33 (A): HA 4.850 4.850 4.497 0.353
RESID 33 (A): C 177.800 177.800 176.409 1.391
RESID 33 (A): CA 53.700 53.700 52.355 1.345
RESID 33 (A): CB 22.300 22.300 19.325 2.975
RESID 33 (A): H 8.727 8.727 8.709 0.018
RESID 34 (A): N 123.100 123.100 123.386 -0.286
RESID 34 (A): HA 4.260 4.260 4.602 -0.342
RESID 34 (A): C 176.500 176.500 175.500 1.000
RESID 34 (A): CA 51.900 51.900 51.984 -0.084
RESID 34 (A): CB 19.300 19.300 19.670 -0.370
RESID 34 (A): H 8.244 8.244 7.725 0.519
RESID 35 (H): HA 4.560 4.560 4.790 -0.230
RESID 35 (H): CA 55.700 55.700 54.753 0.947
RESID 35 (H): CB 32.000 32.000 31.430 0.570
RESID 36 (T): N 117.700 117.700 117.503 0.197
RESID 36 (T): HA 4.221 4.221 4.547 -0.326
RESID 36 (T): C 170.500 170.500 172.782 -2.282
RESID 36 (T): CA 62.000 62.000 61.980 0.021
RESID 36 (T): CB 72.600 72.600 70.406 2.194
RESID 36 (T): H 8.244 8.244 8.136 0.108
RESID 37 (W): N 124.900 124.900 129.441 -4.541
RESID 37 (W): HA 5.465 5.465 5.148 0.317
RESID 37 (W): C 176.000 176.000 174.000 2.000
RESID 37 (W): CA 55.700 55.700 56.274 -0.574
RESID 37 (W): CB 31.500 31.500 31.356 0.144
RESID 37 (W): H 8.729 8.729 8.902 -0.173
RESID 38 (L): N 120.900 120.900 128.858 -7.958
RESID 38 (L): HA 4.420 4.420 4.756 -0.336
RESID 38 (L): C 176.000 176.000 175.909 0.091
RESID 38 (L): CA 54.000 54.000 54.340 -0.340
RESID 38 (L): CB 45.800 45.800 43.219 2.581
RESID 38 (L): H 9.631 9.631 8.141 1.490
RESID 39 (L): N 120.200 120.200 122.945 -2.745
RESID 39 (L): HA 4.960 4.960 4.755 0.205
RESID 39 (L): C 178.000 178.000 177.195 0.805
RESID 39 (L): CA 53.400 53.400 54.768 -1.368
RESID 39 (L): CB 39.600 39.600 41.911 -2.311
RESID 39 (L): H 8.465 8.465 8.443 0.022
RESID 40 (D): N 126.400 126.400 120.138 6.262
RESID 40 (D): HA 4.190 4.190 4.448 -0.258
RESID 40 (D): C 175.200 175.200 177.563 -2.363
RESID 40 (D): CA 57.100 57.100 54.750 2.350
RESID 40 (D): CB 39.400 39.400 41.774 -2.374
RESID 40 (D): H 9.825 9.825 7.983 1.842
RESID 41 (D): N 125.700 125.700 121.404 4.296
RESID 41 (D): HA 4.480 4.480 4.519 -0.039
RESID 41 (D): H 7.359 7.359 8.710 -1.351
RESID 42 (E): N 122.700 122.700 118.870 3.830
RESID 42 (E): HA 4.939 4.939 4.715 0.224
RESID 42 (E): C 173.900 173.900 174.157 -0.257
RESID 42 (E): CA 52.900 52.900 53.054 -0.154
RESID 42 (E): CB 31.300 31.300 31.593 -0.293
RESID 42 (E): H 8.107 8.107 8.092 0.015
RESID 43 (P): HA 5.000 5.000 4.389 0.611
RESID 43 (P): CA 62.700 62.700 62.740 -0.040
RESID 43 (P): CB 32.000 32.000 32.297 -0.297
RESID 44 (V): N 122.800 122.800 124.311 -1.511
RESID 44 (V): HA 4.161 4.161 3.947 0.214
RESID 44 (V): C 173.700 173.700 175.208 -1.508
RESID 44 (V): CA 61.300 61.300 62.845 -1.545
RESID 44 (V): CB 33.600 33.600 29.913 3.688
RESID 44 (V): H 8.416 8.416 8.248 0.168
RESID 45 (R): N 124.800 124.800 124.590 0.210
RESID 45 (R): HA 4.884 4.884 4.511 0.373
RESID 45 (R): C 174.200 174.200 175.963 -1.763
RESID 45 (R): CA 54.000 54.000 56.229 -2.229
RESID 45 (R): CB 31.500 31.500 31.126 0.374
RESID 45 (R): H 8.141 8.141 8.070 0.071
RESID 46 (T): N 118.400 118.400 113.903 4.497
RESID 46 (T): HA 4.230 4.230 3.987 0.243
RESID 46 (T): C 174.400 174.400 174.273 0.127
RESID 46 (T): CA 64.200 64.200 63.980 0.220
RESID 46 (T): CB 69.200 69.200 67.684 1.516
RESID 46 (T): H 8.621 8.621 7.941 0.680
RESID 47 (S): N 121.800 121.800 116.330 5.470
RESID 47 (S): HA 4.753 4.753 4.705 0.048
RESID 47 (S): C 174.800 174.800 175.609 -0.809
RESID 47 (S): CA 58.300 58.300 57.165 1.135
RESID 47 (S): CB 64.600 64.600 63.966 0.634
RESID 47 (S): H 9.390 9.390 7.940 1.450
RESID 48 (E): N 119.900 119.900 120.377 -0.477
RESID 48 (E): HA 4.090 4.090 4.003 0.087
RESID 48 (E): C 176.800 176.800 177.120 -0.320
RESID 48 (E): CA 59.700 59.700 58.797 0.903
RESID 48 (E): CB 29.100 29.100 29.473 -0.373
RESID 48 (E): H 9.136 9.136 8.681 0.455
RESID 49 (N): N 113.000 113.000 118.372 -5.372
RESID 49 (N): HA 4.890 4.890 4.521 0.369
RESID 49 (N): C 173.800 173.800 173.726 0.074
RESID 49 (N): CA 52.700 52.700 54.131 -1.431
RESID 49 (N): CB 39.600 39.600 38.285 1.315
RESID 49 (N): H 8.223 8.223 8.257 -0.034
RESID 50 (A): N 123.500 123.500 117.768 5.732
RESID 50 (A): HA 5.385 5.385 4.954 0.431
RESID 50 (A): C 175.000 175.000 175.037 -0.037
RESID 50 (A): CA 52.000 52.000 52.002 -0.002
RESID 50 (A): CB 21.700 21.700 21.318 0.382
RESID 50 (A): H 7.446 7.446 7.459 -0.013
RESID 51 (E): N 122.200 122.200 122.812 -0.612
RESID 51 (E): HA 4.630 4.630 4.633 -0.003
RESID 51 (E): C 174.000 174.000 173.949 0.051
RESID 51 (E): CA 55.300 55.300 56.279 -0.979
RESID 51 (E): CB 33.100 33.100 34.006 -0.906
RESID 51 (E): H 9.148 9.148 8.100 1.048
RESID 52 (V): N 124.100 124.100 123.585 0.515
RESID 52 (V): HA 4.560 4.560 4.023 0.537
RESID 52 (V): C 176.000 176.000 175.029 0.971
RESID 52 (V): CA 61.400 61.400 61.968 -0.568
RESID 52 (V): CB 33.300 33.300 32.445 0.855
RESID 52 (V): H 7.990 7.990 8.413 -0.423
RESID 53 (V): N 123.600 123.600 118.638 4.962
RESID 53 (V): HA 4.560 4.560 4.442 0.118
RESID 53 (V): C 174.700 174.700 173.353 1.347
RESID 53 (V): CA 60.300 60.300 60.041 0.259
RESID 53 (V): CB 36.800 36.800 34.775 2.025
RESID 53 (V): H 8.972 8.972 8.071 0.901
RESID 54 (F): N 119.000 119.000 118.948 0.052
RESID 54 (F): HA 5.238 5.238 4.548 0.690
RESID 54 (F): C 173.200 173.200 172.740 0.460
RESID 54 (F): CA 55.900 55.900 55.440 0.461
RESID 54 (F): CB 40.900 40.900 40.747 0.153
RESID 54 (F): H 7.507 7.507 7.454 0.053
RESID 55 (F): N 117.400 117.400 116.884 0.516
RESID 55 (F): HA 5.008 5.008 4.606 0.402
RESID 55 (F): C 176.600 176.600 174.619 1.981
RESID 55 (F): CA 56.800 56.800 57.989 -1.188
RESID 55 (F): CB 43.800 43.800 41.705 2.095
RESID 55 (F): H 9.279 9.279 8.124 1.155
RESID 56 (E): N 120.300 120.300 118.950 1.350
RESID 56 (E): HA 3.959 3.959 3.924 0.035
RESID 56 (E): C 177.300 177.300 176.447 0.853
RESID 56 (E): CA 56.000 56.000 57.862 -1.862
RESID 56 (E): CB 27.400 27.400 28.205 -0.805
RESID 56 (E): H 9.731 9.731 9.074 0.657
RESID 57 (N): N 111.600 111.600 114.762 -3.162
RESID 57 (N): HA 4.296 4.296 4.546 -0.250
RESID 57 (N): C 173.300 173.300 174.782 -1.482
RESID 57 (N): CA 54.300 54.300 53.334 0.966
RESID 57 (N): CB 37.600 37.600 37.847 -0.247
RESID 57 (N): H 9.146 9.146 8.773 0.373
RESID 58 (G): N 103.500 103.500 102.802 0.698
RESID 58 (G): CA 45.000 45.000 45.477 -0.477
RESID 58 (G): H 7.356 7.356 8.272 -0.916
RESID 59 (L): N 119.800 119.800 120.938 -1.138
RESID 59 (L): HA 4.299 4.299 4.307 -0.008
RESID 59 (L): C 175.600 175.600 176.131 -0.531
RESID 59 (L): CA 56.600 56.600 56.829 -0.229
RESID 59 (L): CB 43.500 43.500 42.734 0.766
RESID 59 (L): H 7.341 7.341 7.276 0.065
RESID 60 (R): N 116.700 116.700 114.714 1.986
RESID 60 (R): HA 5.211 5.211 4.806 0.406
RESID 60 (R): C 173.700 173.700 174.380 -0.680
RESID 60 (R): CA 54.800 54.800 54.586 0.214
RESID 60 (R): CB 33.900 33.900 34.607 -0.707
RESID 60 (R): H 7.188 7.188 7.314 -0.126
RESID 61 (H): N 126.500 126.500 119.961 6.539
RESID 61 (H): HA 4.840 4.840 5.009 -0.169
RESID 61 (H): C 173.600 173.600 173.876 -0.276
RESID 61 (H): CA 56.800 56.800 55.978 0.822
RESID 61 (H): CB 35.900 35.900 32.694 3.206
RESID 61 (H): H 8.824 8.824 8.335 0.489
RESID 62 (L): N 124.100 124.100 125.723 -1.623
RESID 62 (L): HA 5.630 5.630 5.118 0.512
RESID 62 (L): C 173.200 173.200 174.892 -1.692
RESID 62 (L): CA 55.000 55.000 54.129 0.871
RESID 62 (L): CB 47.000 47.000 43.786 3.214
RESID 62 (L): H 9.040 9.040 8.726 0.314
RESID 63 (L): N 124.200 124.200 126.387 -2.187
RESID 63 (L): HA 4.521 4.521 4.703 -0.182
RESID 63 (L): C 173.600 173.600 174.615 -1.015
RESID 63 (L): CA 52.800 52.800 53.725 -0.925
RESID 63 (L): CB 42.700 42.700 44.078 -1.379
RESID 63 (L): H 8.350 8.350 8.092 0.258
RESID 64 (L): N 128.100 128.100 128.690 -0.590
RESID 64 (L): HA 5.200 5.200 5.194 0.006
RESID 64 (L): C 175.400 175.400 175.581 -0.181
RESID 64 (L): CA 53.500 53.500 53.847 -0.347
RESID 64 (L): CB 44.700 44.700 43.797 0.903
RESID 64 (L): H 8.765 8.765 7.901 0.864
RESID 65 (L): N 125.700 125.700 124.701 0.999
RESID 65 (L): HA 5.110 5.110 4.785 0.325
RESID 65 (L): C 175.900 175.900 175.934 -0.034
RESID 65 (L): CA 53.100 53.100 53.996 -0.896
RESID 65 (L): CB 45.100 45.100 43.318 1.782
RESID 65 (L): H 9.023 9.023 8.051 0.972
RESID 66 (K): N 118.000 118.000 122.560 -4.560
RESID 66 (K): HA 4.777 4.777 4.645 0.132
RESID 66 (K): C 174.700 174.700 176.580 -1.880
RESID 66 (K): CA 54.700 54.700 54.836 -0.135
RESID 66 (K): CB 36.700 36.700 34.200 2.500
RESID 66 (K): H 8.175 8.175 7.756 0.419
RESID 67 (N): N 115.900 115.900 116.161 -0.261
RESID 67 (N): HA 4.006 4.006 4.350 -0.344
RESID 67 (N): C 176.200 176.200 174.747 1.453
RESID 67 (N): CA 53.900 53.900 53.926 -0.026
RESID 67 (N): CB 36.700 36.700 36.988 -0.288
RESID 67 (N): H 8.667 8.667 8.610 0.057
RESID 68 (L): N 115.500 115.500 120.083 -4.583
RESID 68 (L): HA 4.020 4.020 4.171 -0.151
RESID 68 (L): C 177.700 177.700 176.587 1.113
RESID 68 (L): CA 56.400 56.400 55.735 0.665
RESID 68 (L): CB 43.700 43.700 40.432 3.268
RESID 68 (L): H 7.794 7.794 7.374 0.420
RESID 69 (R): N 122.400 122.400 124.292 -1.892
RESID 69 (R): HA 4.790 4.790 4.682 0.108
RESID 69 (R): C 175.100 175.100 175.187 -0.087
RESID 69 (R): CA 53.100 53.100 53.927 -0.827
RESID 69 (R): CB 30.500 30.500 29.145 1.355
RESID 69 (R): H 9.456 9.456 7.837 1.619
RESID 70 (P): HA 4.173 4.173 4.480 -0.307
RESID 70 (P): C 178.300 178.300 178.564 -0.264
RESID 70 (P): CA 66.000 66.000 65.317 0.683
RESID 70 (P): CB 31.600 31.600 32.156 -0.556
RESID 71 (Q): N 114.200 114.200 117.999 -3.799
RESID 71 (Q): HA 4.263 4.263 3.961 0.302
RESID 71 (Q): C 175.400 175.400 178.189 -2.789
RESID 71 (Q): CA 57.400 57.400 59.148 -1.748
RESID 71 (Q): CB 28.000 28.000 28.219 -0.219
RESID 71 (Q): H 8.810 8.810 8.116 0.694
RESID 72 (D): N 120.500 120.500 118.705 1.795
RESID 72 (D): HA 5.012 5.012 4.389 0.623
RESID 72 (D): C 175.300 175.300 176.420 -1.120
RESID 72 (D): CA 55.500 55.500 56.222 -0.722
RESID 72 (D): CB 41.500 41.500 40.368 1.132
RESID 72 (D): H 8.354 8.354 8.614 -0.260
RESID 73 (S): N 114.500 114.500 115.546 -1.046
RESID 73 (S): HA 4.842 4.842 4.326 0.516
RESID 73 (S): C 175.400 175.400 173.750 1.650
RESID 73 (S): CA 60.900 60.900 59.550 1.349
RESID 73 (S): CB 64.000 64.000 63.947 0.053
RESID 73 (S): H 7.385 7.385 8.012 -0.627
RESID 74 (C): N 119.400 119.400 122.860 -3.460
RESID 74 (C): HA 4.984 4.984 4.594 0.390
RESID 74 (C): C 172.000 172.000 172.993 -0.993
RESID 74 (C): CA 57.100 57.100 58.055 -0.955
RESID 74 (C): CB 29.600 29.600 29.668 -0.068
RESID 74 (C): H 8.633 8.633 8.372 0.261
RESID 75 (R): N 122.700 122.700 121.327 1.373
RESID 75 (R): HA 4.264 4.264 4.444 -0.180
RESID 75 (R): C 175.700 175.700 175.318 0.382
RESID 75 (R): CA 56.100 56.100 55.299 0.801
RESID 75 (R): CB 30.300 30.300 31.527 -1.227
RESID 75 (R): H 7.987 7.987 8.114 -0.127
RESID 76 (V): N 132.600 132.600 128.193 4.407
RESID 76 (V): HA 4.650 4.650 4.287 0.363
RESID 76 (V): C 175.000 175.000 174.361 0.639
RESID 76 (V): CA 61.900 61.900 61.681 0.219
RESID 76 (V): CB 33.600 33.600 32.159 1.441
RESID 76 (V): H 9.191 9.191 8.187 1.004
RESID 77 (T): N 122.300 122.300 124.375 -2.075
RESID 77 (T): HA 4.980 4.980 4.626 0.354
RESID 77 (T): C 171.700 171.700 172.440 -0.740
RESID 77 (T): CA 61.600 61.600 61.744 -0.144
RESID 77 (T): CB 72.300 72.300 70.858 1.442
RESID 77 (T): H 8.962 8.962 8.521 0.441
RESID 78 (F): N 127.400 127.400 128.395 -0.995
RESID 78 (F): HA 4.490 4.490 4.414 0.076
RESID 78 (F): C 172.200 172.200 172.297 -0.097
RESID 78 (F): CA 56.800 56.800 56.102 0.698
RESID 78 (F): CB 40.400 40.400 41.895 -1.496
RESID 78 (F): H 8.905 8.905 8.521 0.384
RESID 79 (L): N 126.800 126.800 129.421 -2.621
RESID 79 (L): HA 4.814 4.814 4.802 0.012
RESID 79 (L): C 174.800 174.800 173.520 1.280
RESID 79 (L): CA 53.000 53.000 53.227 -0.227
RESID 79 (L): CB 46.100 46.100 44.276 1.824
RESID 79 (L): H 7.906 7.906 7.826 0.080
RESID 80 (A): N 122.500 122.500 128.508 -6.008
RESID 80 (A): HA 4.108 4.108 4.527 -0.419
RESID 80 (A): C 176.900 176.900 177.208 -0.308
RESID 80 (A): CA 51.600 51.600 50.109 1.491
RESID 80 (A): CB 19.800 19.800 19.468 0.332
RESID 80 (A): H 7.921 7.921 7.645 0.276
RESID 81 (G): N 115.800 115.800 113.871 1.929
RESID 81 (G): C 174.500 174.500 175.077 -0.577
RESID 81 (G): CA 47.300 47.300 45.846 1.454
RESID 81 (G): H 8.849 8.849 8.130 0.719
RESID 82 (D): N 126.400 126.400 120.742 5.658
RESID 82 (D): HA 4.450 4.450 4.391 0.059
RESID 82 (D): C 175.700 175.700 175.510 0.190
RESID 82 (D): CA 54.200 54.200 55.281 -1.081
RESID 82 (D): CB 40.800 40.800 40.861 -0.062
RESID 82 (D): H 8.657 8.657 8.580 0.077
RESID 83 (M): N 121.900 121.900 118.533 3.367
RESID 83 (M): HA 4.405 4.405 4.598 -0.193
RESID 83 (M): C 174.400 174.400 174.345 0.055
RESID 83 (M): CA 55.700 55.700 54.709 0.991
RESID 83 (M): CB 34.100 34.100 34.291 -0.191
RESID 83 (M): H 8.087 8.087 7.072 1.015
RESID 84 (V): N 121.700 121.700 119.456 2.244
RESID 84 (V): HA 5.010 5.010 4.976 0.034
RESID 84 (V): C 174.500 174.500 175.319 -0.819
RESID 84 (V): CA 60.400 60.400 59.692 0.708
RESID 84 (V): CB 35.300 35.300 33.788 1.512
RESID 84 (V): H 8.113 8.113 8.381 -0.268
RESID 85 (T): N 122.800 122.800 118.370 4.430
RESID 85 (T): HA 4.361 4.361 4.732 -0.371
RESID 85 (T): C 170.800 170.800 173.683 -2.883
RESID 85 (T): CA 60.600 60.600 60.894 -0.294
RESID 85 (T): CB 69.300 69.300 70.858 -1.558
RESID 85 (T): H 8.728 8.728 8.569 0.159
RESID 86 (S): N 121.300 121.300 121.018 0.282
RESID 86 (S): HA 5.853 5.853 5.369 0.484
RESID 86 (S): C 172.400 172.400 172.795 -0.395
RESID 86 (S): CA 56.900 56.900 56.151 0.749
RESID 86 (S): CB 67.200 67.200 66.429 0.771
RESID 86 (S): H 8.229 8.229 8.297 -0.068
RESID 87 (A): N 124.800 124.800 125.013 -0.213
RESID 87 (A): HA 4.530 4.530 4.568 -0.038
RESID 87 (A): C 174.100 174.100 174.966 -0.866
RESID 87 (A): CA 51.700 51.700 51.448 0.252
RESID 87 (A): CB 22.500 22.500 21.744 0.756
RESID 87 (A): H 9.240 9.240 8.195 1.045
RESID 88 (F): N 116.500 116.500 118.038 -1.538
RESID 88 (F): HA 5.170 5.170 4.559 0.611
RESID 88 (F): C 174.700 174.700 175.468 -0.768
RESID 88 (F): CA 58.500 58.500 58.947 -0.447
RESID 88 (F): CB 41.800 41.800 40.175 1.625
RESID 88 (F): H 8.878 8.878 8.390 0.488
RESID 89 (L): N 124.700 124.700 121.233 3.467
RESID 89 (L): HA 5.449 5.449 5.042 0.407
RESID 89 (L): C 176.100 176.100 175.852 0.248
RESID 89 (L): CA 53.700 53.700 54.084 -0.384
RESID 89 (L): CB 44.600 44.600 46.099 -1.499
RESID 89 (L): H 9.306 9.306 8.331 0.975
RESID 90 (T): N 124.000 124.000 117.168 6.832
RESID 90 (T): HA 4.053 4.053 4.745 -0.692
RESID 90 (T): C 172.300 172.300 172.945 -0.645
RESID 90 (T): CA 61.900 61.900 61.094 0.806
RESID 90 (T): CB 70.700 70.700 71.048 -0.348
RESID 90 (T): H 8.993 8.993 8.300 0.693
RESID 91 (V): N 126.500 126.500 124.689 1.811
RESID 91 (V): HA 4.500 4.500 4.932 -0.432
RESID 91 (V): C 175.300 175.300 175.015 0.285
RESID 91 (V): CA 60.200 60.200 60.776 -0.576
RESID 91 (V): CB 42.500 42.500 35.032 7.468
RESID 91 (V): H 8.553 8.553 8.643 -0.090
RESID 92 (R): N 127.000 127.000 128.481 -1.481
RESID 92 (R): HA 4.440 4.440 4.591 -0.151
RESID 92 (R): C 175.800 175.800 175.417 0.383
RESID 92 (R): CA 54.900 54.900 55.638 -0.738
RESID 92 (R): CB 31.900 31.900 31.840 0.060
RESID 92 (R): H 8.712 8.712 8.232 0.480
RESID 93 (G): N 110.400 110.400 112.412 -2.012
RESID 93 (G): C 173.600 173.600 174.549 -0.949
RESID 93 (G): CA 44.900 44.900 45.385 -0.485
RESID 93 (G): H 8.665 8.665 8.791 -0.126
RESID 95 (L): HA 3.998 3.998 4.690 -0.692
RESID 95 (L): C 176.600 176.600 177.028 -0.428
RESID 95 (L): CA 53.500 53.500 55.345 -1.845
RESID 95 (L): CB 44.000 44.000 43.655 0.345
RESID 96 (E): N 121.300 121.300 120.432 0.868
RESID 96 (E): HA 4.263 4.263 4.470 -0.207
RESID 96 (E): C 176.700 176.700 176.073 0.627
RESID 96 (E): CA 57.900 57.900 55.684 2.216
RESID 96 (E): CB 29.800 29.800 30.473 -0.673
RESID 96 (E): H 8.040 8.040 7.846 0.194
RESID 97 (H): N 119.900 119.900 125.224 -5.324
RESID 97 (H): HA 4.033 4.033 4.895 -0.862
RESID 97 (H): C 175.300 175.300 174.942 0.358
RESID 97 (H): CA 56.700 56.700 56.220 0.480
RESID 97 (H): CB 31.100 31.100 29.782 1.318
RESID 97 (H): H 8.127 8.127 8.742 -0.615
N HA C CA CB H
RESID 3 (K): 2.141 -0.223 2.331 -0.653 -1.892 0.415
RESID 4 (N): 1.151 -1.024 0.302 -0.651 -2.585 0.190
RESID 5 (T): -5.095 -0.180 -1.042 -1.202 0.917 0.567
RESID 6 (V): -6.504 0.142 -3.497 -0.834 -1.054 -0.199
RESID 7 (V): 1.224 -0.166 0.565 0.445 0.006 0.451
RESID 8 (R): 0.186 0.044 -0.100 1.236 -0.320 0.283
RESID 9 (G): 1.680 ----- -0.011 0.212 ----- 0.336
RESID 10 (L): -3.678 -0.038 0.384 -0.207 0.862 -0.475
RESID 11 (E): 1.407 0.126 0.262 -0.486 0.277 -0.059
RESID 12 (N): 0.200 0.173 0.800 0.203 -0.141 0.302
RESID 13 (V): -1.968 -0.017 -0.051 0.419 0.985 0.586
RESID 14 (E): 1.685 0.102 -0.476 -0.168 -1.806 -0.058
RESID 15 (A): 1.637 0.111 -0.004 -2.150 1.988 0.576
RESID 16 (L): -0.735 0.381 -0.452 -0.887 0.709 0.043
RESID 17 (E): 1.595 0.228 -0.969 -0.115 -0.409 -0.095
RESID 18 (G): 4.334 ----- 0.448 -0.530 ----- 1.586
RESID 19 (G): 9.606 ----- -1.381 -0.220 ----- 0.877
RESID 20 (E): -4.983 0.621 0.547 -1.427 1.003 -0.703
RESID 21 (A): -6.837 -0.222 -1.641 -0.144 3.187 0.566
RESID 22 (L): 4.408 -0.241 -0.730 0.124 0.761 -0.038
RESID 23 (F): 2.620 0.625 -2.030 0.049 1.451 0.932
RESID 24 (E): -4.580 0.780 -0.717 -1.212 4.878 -0.231
RESID 25 (C): -3.763 0.341 -1.223 -2.576 -0.039 0.697
RESID 26 (Q): 0.776 0.586 0.451 -0.771 1.336 0.276
RESID 27 (L): 0.020 0.526 0.564 -0.842 -1.642 1.190
RESID 28 (S): -8.256 -0.367 3.457 1.824 1.030 0.413
RESID 29 (Q): 0.389 0.755 -0.635 -2.737 0.955 0.816
RESID 30 (P): ----- -0.498 ----- -0.194 0.142 -----
RESID 31 (E): 5.279 -0.122 -0.321 0.602 -0.082 -0.099
RESID 32 (V): -9.260 -0.180 0.622 -1.771 0.245 -0.382
RESID 33 (A): -6.046 0.353 1.391 1.345 2.975 0.018
RESID 34 (A): -0.286 -0.342 1.000 -0.084 -0.370 0.519
RESID 35 (H): ----- -0.230 ----- 0.947 0.570 -----
RESID 36 (T): 0.197 -0.326 -2.282 0.021 2.194 0.108
RESID 37 (W): -4.541 0.317 2.000 -0.574 0.144 -0.173
RESID 38 (L): -7.958 -0.336 0.091 -0.340 2.581 1.490
RESID 39 (L): -2.745 0.205 0.805 -1.368 -2.311 0.022
RESID 40 (D): 6.262 -0.258 -2.363 2.350 -2.374 1.842
RESID 41 (D): 4.296 -0.039 ----- ----- ----- -1.351
RESID 42 (E): 3.830 0.224 -0.257 -0.154 -0.293 0.015
RESID 43 (P): ----- 0.611 ----- -0.040 -0.297 -----
RESID 44 (V): -1.511 0.214 -1.508 -1.545 3.688 0.168
RESID 45 (R): 0.210 0.373 -1.763 -2.229 0.374 0.071
RESID 46 (T): 4.497 0.243 0.127 0.220 1.516 0.680
RESID 47 (S): 5.470 0.048 -0.809 1.135 0.634 1.450
RESID 48 (E): -0.477 0.087 -0.320 0.903 -0.373 0.455
RESID 49 (N): -5.372 0.369 0.074 -1.431 1.315 -0.034
RESID 50 (A): 5.732 0.431 -0.037 -0.002 0.382 -0.013
RESID 51 (E): -0.612 -0.003 0.051 -0.979 -0.906 1.048
RESID 52 (V): 0.515 0.537 0.971 -0.568 0.855 -0.423
RESID 53 (V): 4.962 0.118 1.347 0.259 2.025 0.901
RESID 54 (F): 0.052 0.690 0.460 0.461 0.153 0.053
RESID 55 (F): 0.516 0.402 1.981 -1.188 2.095 1.155
RESID 56 (E): 1.350 0.035 0.853 -1.862 -0.805 0.657
RESID 57 (N): -3.162 -0.250 -1.482 0.966 -0.247 0.373
RESID 58 (G): 0.698 ----- ----- -0.477 ----- -0.916
RESID 59 (L): -1.138 -0.008 -0.531 -0.229 0.766 0.065
RESID 60 (R): 1.986 0.406 -0.680 0.214 -0.707 -0.126
RESID 61 (H): 6.539 -0.169 -0.276 0.822 3.206 0.489
RESID 62 (L): -1.623 0.512 -1.692 0.871 3.214 0.314
RESID 63 (L): -2.187 -0.182 -1.015 -0.925 -1.379 0.258
RESID 64 (L): -0.590 0.006 -0.181 -0.347 0.903 0.864
RESID 65 (L): 0.999 0.325 -0.034 -0.896 1.782 0.972
RESID 66 (K): -4.560 0.132 -1.880 -0.135 2.500 0.419
RESID 67 (N): -0.261 -0.344 1.453 -0.026 -0.288 0.057
RESID 68 (L): -4.583 -0.151 1.113 0.665 3.268 0.420
RESID 69 (R): -1.892 0.108 -0.087 -0.827 1.355 1.619
RESID 70 (P): ----- -0.307 -0.264 0.683 -0.556 -----
RESID 71 (Q): -3.799 0.302 -2.789 -1.748 -0.219 0.694
RESID 72 (D): 1.795 0.623 -1.120 -0.722 1.132 -0.260
RESID 73 (S): -1.046 0.516 1.650 1.349 0.053 -0.627
RESID 74 (C): -3.460 0.390 -0.993 -0.955 -0.068 0.261
RESID 75 (R): 1.373 -0.180 0.382 0.801 -1.227 -0.127
RESID 76 (V): 4.407 0.363 0.639 0.219 1.441 1.004
RESID 77 (T): -2.075 0.354 -0.740 -0.144 1.442 0.441
RESID 78 (F): -0.995 0.076 -0.097 0.698 -1.496 0.384
RESID 79 (L): -2.621 0.012 1.280 -0.227 1.824 0.080
RESID 80 (A): -6.008 -0.419 -0.308 1.491 0.332 0.276
RESID 81 (G): 1.929 ----- -0.577 1.454 ----- 0.719
RESID 82 (D): 5.658 0.059 0.190 -1.081 -0.062 0.077
RESID 83 (M): 3.367 -0.193 0.055 0.991 -0.191 1.015
RESID 84 (V): 2.244 0.034 -0.819 0.708 1.512 -0.268
RESID 85 (T): 4.430 -0.371 -2.883 -0.294 -1.558 0.159
RESID 86 (S): 0.282 0.484 -0.395 0.749 0.771 -0.068
RESID 87 (A): -0.213 -0.038 -0.866 0.252 0.756 1.045
RESID 88 (F): -1.538 0.611 -0.768 -0.447 1.625 0.488
RESID 89 (L): 3.467 0.407 0.248 -0.384 -1.499 0.975
RESID 90 (T): 6.832 -0.692 -0.645 0.806 -0.348 0.693
RESID 91 (V): 1.811 -0.432 0.285 -0.576 7.468 -0.090
RESID 92 (R): -1.481 -0.151 0.383 -0.738 0.060 0.480
RESID 93 (G): -2.012 ----- -0.949 -0.485 ----- -0.126
RESID 95 (L): ----- -0.692 -0.428 -1.845 0.345 -----
RESID 96 (E): 0.868 -0.207 0.627 2.216 -0.673 0.194
RESID 97 (H): -5.324 -0.862 0.358 0.480 1.318 -0.615
DATA CS_STAT_INFO N RMS: 3.749 ppm Count: 90 Average Difference: 0.074 +/- 3.769 ppm
DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 101 Average Difference: -0.090 +/- 0.378 ppm
DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 90 Average Difference: 0.169 +/- 1.164 ppm
DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 94 Average Difference: 0.180 +/- 1.009 ppm
DATA CS_STAT_INFO CB RMS: 1.708 ppm Count: 88 Average Difference: -0.570 +/- 1.619 ppm
DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 90 Average Difference: -0.322 +/- 0.567 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 126.994 -0.894
RESID 2 (A): HA 4.374 4.374 4.377 -0.003
RESID 2 (A): C 177.500 177.500 175.966 1.534
RESID 2 (A): CA 52.400 52.400 53.177 -0.777
RESID 2 (A): CB 19.200 19.200 19.657 -0.457
RESID 2 (A): H 8.204 8.204 8.779 -0.575
RESID 3 (K): N 121.500 121.500 119.954 1.546
RESID 3 (K): HA 4.250 4.250 4.498 -0.248
RESID 3 (K): C 176.100 176.100 173.680 2.420
RESID 3 (K): CA 56.200 56.200 56.413 -0.213
RESID 3 (K): CB 32.800 32.800 35.430 -2.630
RESID 3 (K): H 8.364 8.364 7.922 0.442
RESID 4 (N): N 122.700 122.700 121.411 1.289
RESID 4 (N): HA 4.554 4.554 5.739 -1.185
RESID 4 (N): C 174.600 174.600 174.498 0.102
RESID 4 (N): CA 51.900 51.900 51.899 0.001
RESID 4 (N): CB 38.300 38.300 41.095 -2.795
RESID 4 (N): H 8.534 8.534 8.368 0.166
RESID 5 (T): N 113.900 113.900 117.077 -3.177
RESID 5 (T): HA 4.463 4.463 4.430 0.033
RESID 5 (T): C 172.200 172.200 173.305 -1.105
RESID 5 (T): CA 60.400 60.400 61.880 -1.480
RESID 5 (T): CB 72.700 72.700 71.165 1.535
RESID 5 (T): H 8.886 8.886 8.339 0.547
RESID 6 (V): N 121.100 121.100 128.744 -7.644
RESID 6 (V): HA 3.980 3.980 3.882 0.098
RESID 6 (V): C 172.200 172.200 175.380 -3.180
RESID 6 (V): CA 62.500 62.500 62.492 0.007
RESID 6 (V): CB 31.400 31.400 32.271 -0.871
RESID 6 (V): H 8.428 8.428 8.681 -0.253
RESID 7 (V): N 129.400 129.400 128.477 0.923
RESID 7 (V): HA 3.980 3.980 4.255 -0.275
RESID 7 (V): C 176.500 176.500 175.683 0.817
RESID 7 (V): CA 64.400 64.400 64.329 0.071
RESID 7 (V): CB 32.300 32.300 32.661 -0.361
RESID 7 (V): H 8.860 8.860 8.827 0.033
RESID 8 (R): N 120.500 120.500 120.294 0.206
RESID 8 (R): HA 4.558 4.558 4.529 0.029
RESID 8 (R): C 174.800 174.800 174.897 -0.097
RESID 8 (R): CA 56.300 56.300 55.102 1.198
RESID 8 (R): CB 32.500 32.500 33.069 -0.569
RESID 8 (R): H 7.724 7.724 7.674 0.050
RESID 9 (G): N 112.800 112.800 111.019 1.781
RESID 9 (G): C 173.300 173.300 173.525 -0.225
RESID 9 (G): CA 43.800 43.800 43.540 0.260
RESID 9 (G): H 8.727 8.727 8.352 0.375
RESID 10 (L): N 115.400 115.400 119.541 -4.141
RESID 10 (L): HA 4.460 4.460 4.471 -0.011
RESID 10 (L): C 177.000 177.000 176.420 0.580
RESID 10 (L): CA 55.100 55.100 55.329 -0.229
RESID 10 (L): CB 43.500 43.500 42.560 0.940
RESID 10 (L): H 7.851 7.851 8.395 -0.544
RESID 11 (E): N 120.400 120.400 118.565 1.835
RESID 11 (E): HA 4.726 4.726 4.543 0.183
RESID 11 (E): C 175.100 175.100 174.817 0.283
RESID 11 (E): CA 54.200 54.200 55.014 -0.814
RESID 11 (E): CB 32.700 32.700 32.688 0.013
RESID 11 (E): H 8.507 8.507 8.437 0.070
RESID 12 (N): N 118.600 118.600 119.162 -0.562
RESID 12 (N): HA 5.113 5.113 4.871 0.242
RESID 12 (N): C 176.100 176.100 175.676 0.424
RESID 12 (N): CA 53.800 53.800 54.046 -0.246
RESID 12 (N): CB 38.700 38.700 39.350 -0.650
RESID 12 (N): H 8.770 8.770 8.523 0.247
RESID 13 (V): N 120.300 120.300 123.864 -3.564
RESID 13 (V): HA 4.253 4.253 4.318 -0.065
RESID 13 (V): C 174.200 174.200 173.836 0.364
RESID 13 (V): CA 62.200 62.200 61.346 0.854
RESID 13 (V): CB 36.200 36.200 34.782 1.418
RESID 13 (V): H 8.583 8.583 8.188 0.395
RESID 14 (E): N 128.100 128.100 127.457 0.643
RESID 14 (E): HA 5.250 5.250 5.050 0.200
RESID 14 (E): C 174.700 174.700 174.930 -0.230
RESID 14 (E): CA 54.900 54.900 54.973 -0.073
RESID 14 (E): CB 30.700 30.700 32.161 -1.461
RESID 14 (E): H 8.545 8.545 8.609 -0.064
RESID 15 (A): N 128.800 128.800 128.257 0.543
RESID 15 (A): HA 4.760 4.760 4.621 0.139
RESID 15 (A): C 175.100 175.100 175.082 0.018
RESID 15 (A): CA 49.700 49.700 51.693 -1.993
RESID 15 (A): CB 23.500 23.500 21.614 1.886
RESID 15 (A): H 9.050 9.050 8.494 0.556
RESID 16 (L): N 121.300 121.300 121.715 -0.415
RESID 16 (L): HA 4.710 4.710 4.300 0.410
RESID 16 (L): C 176.600 176.600 176.338 0.262
RESID 16 (L): CA 53.300 53.300 54.106 -0.806
RESID 16 (L): CB 44.000 44.000 43.326 0.674
RESID 16 (L): H 8.530 8.530 8.546 -0.016
RESID 17 (E): N 121.300 121.300 120.602 0.698
RESID 17 (E): HA 4.260 4.260 3.892 0.368
RESID 17 (E): C 176.700 176.700 177.369 -0.669
RESID 17 (E): CA 57.900 57.900 58.249 -0.349
RESID 17 (E): CB 29.800 29.800 29.840 -0.040
RESID 17 (E): H 8.040 8.040 8.233 -0.193
RESID 18 (G): N 116.500 116.500 114.442 2.058
RESID 18 (G): C 174.900 174.900 174.244 0.656
RESID 18 (G): CA 44.900 44.900 45.034 -0.134
RESID 18 (G): H 9.925 9.925 8.402 1.523
RESID 19 (G): N 116.500 116.500 107.796 8.704
RESID 19 (G): C 171.000 171.000 172.395 -1.395
RESID 19 (G): CA 43.600 43.600 43.346 0.254
RESID 19 (G): H 8.669 8.669 7.812 0.857
RESID 20 (E): N 113.700 113.700 118.746 -5.046
RESID 20 (E): HA 5.336 5.336 4.741 0.595
RESID 20 (E): C 175.600 175.600 174.359 1.241
RESID 20 (E): CA 53.500 53.500 55.202 -1.702
RESID 20 (E): CB 33.600 33.600 32.698 0.902
RESID 20 (E): H 7.760 7.760 8.318 -0.558
RESID 21 (A): N 120.400 120.400 126.643 -6.243
RESID 21 (A): HA 4.491 4.491 4.703 -0.212
RESID 21 (A): C 173.400 173.400 174.980 -1.580
RESID 21 (A): CA 51.100 51.100 51.357 -0.257
RESID 21 (A): CB 25.000 25.000 21.903 3.097
RESID 21 (A): H 8.846 8.846 8.349 0.497
RESID 22 (L): N 123.800 123.800 121.543 2.257
RESID 22 (L): HA 5.236 5.236 5.081 0.155
RESID 22 (L): C 175.000 175.000 176.084 -1.084
RESID 22 (L): CA 53.800 53.800 54.434 -0.635
RESID 22 (L): CB 45.000 45.000 44.665 0.335
RESID 22 (L): H 7.974 7.974 8.203 -0.229
RESID 23 (F): N 124.700 124.700 123.887 0.813
RESID 23 (F): HA 5.430 5.430 4.814 0.616
RESID 23 (F): C 173.200 173.200 175.034 -1.834
RESID 23 (F): CA 57.400 57.400 57.271 0.129
RESID 23 (F): CB 42.600 42.600 40.456 2.144
RESID 23 (F): H 9.272 9.272 8.482 0.790
RESID 24 (E): N 121.500 121.500 125.981 -4.481
RESID 24 (E): HA 5.780 5.780 4.769 1.011
RESID 24 (E): C 175.400 175.400 175.098 0.302
RESID 24 (E): CA 54.800 54.800 55.779 -0.979
RESID 24 (E): CB 34.300 34.300 31.297 3.003
RESID 24 (E): H 8.612 8.612 8.808 -0.196
RESID 25 (C): N 119.800 119.800 123.428 -3.628
RESID 25 (C): HA 5.035 5.035 4.778 0.257
RESID 25 (C): C 172.400 172.400 172.836 -0.436
RESID 25 (C): CA 55.700 55.700 56.638 -0.938
RESID 25 (C): CB 30.900 30.900 30.575 0.325
RESID 25 (C): H 9.201 9.201 8.272 0.929
RESID 26 (Q): N 121.800 121.800 121.981 -0.181
RESID 26 (Q): HA 5.418 5.418 5.021 0.397
RESID 26 (Q): C 174.700 174.700 174.721 -0.021
RESID 26 (Q): CA 54.000 54.000 54.548 -0.548
RESID 26 (Q): CB 32.300 32.300 32.907 -0.607
RESID 26 (Q): H 8.705 8.705 8.136 0.569
RESID 27 (L): N 127.800 127.800 119.141 8.659
RESID 27 (L): HA 5.200 5.200 5.266 -0.066
RESID 27 (L): C 176.300 176.300 174.968 1.332
RESID 27 (L): CA 53.100 53.100 52.871 0.229
RESID 27 (L): CB 43.900 43.900 46.029 -2.129
RESID 27 (L): H 9.326 9.326 8.166 1.160
RESID 28 (S): N 113.100 113.100 117.088 -3.988
RESID 28 (S): HA 4.276 4.276 4.794 -0.518
RESID 28 (S): C 176.300 176.300 172.853 3.447
RESID 28 (S): CA 60.100 60.100 57.357 2.743
RESID 28 (S): CB 63.500 63.500 63.151 0.348
RESID 28 (S): H 8.834 8.834 8.171 0.663
RESID 29 (Q): N 121.400 121.400 124.092 -2.692
RESID 29 (Q): HA 5.403 5.403 4.676 0.727
RESID 29 (Q): C 172.800 172.800 173.298 -0.498
RESID 29 (Q): CA 52.300 52.300 54.877 -2.577
RESID 29 (Q): CB 29.100 29.100 28.337 0.763
RESID 29 (Q): H 8.671 8.671 8.343 0.328
RESID 30 (P): HA 3.870 3.870 4.414 -0.544
RESID 30 (P): CA 63.600 63.600 63.846 -0.246
RESID 30 (P): CB 32.400 32.400 32.183 0.217
RESID 31 (E): N 121.500 121.500 117.060 4.440
RESID 31 (E): HA 4.456 4.456 4.480 -0.024
RESID 31 (E): C 174.000 174.000 174.472 -0.472
RESID 31 (E): CA 55.600 55.600 55.515 0.085
RESID 31 (E): CB 32.400 32.400 31.929 0.471
RESID 31 (E): H 7.745 7.745 7.621 0.124
RESID 32 (V): N 114.400 114.400 123.608 -9.208
RESID 32 (V): HA 4.092 4.092 3.954 0.138
RESID 32 (V): C 175.700 175.700 175.004 0.696
RESID 32 (V): CA 60.100 60.100 63.001 -2.901
RESID 32 (V): CB 32.400 32.400 32.810 -0.410
RESID 32 (V): H 8.135 8.135 8.534 -0.399
RESID 33 (A): N 125.700 125.700 129.510 -3.810
RESID 33 (A): HA 4.850 4.850 4.844 0.006
RESID 33 (A): C 177.800 177.800 176.589 1.211
RESID 33 (A): CA 53.700 53.700 53.251 0.449
RESID 33 (A): CB 22.300 22.300 19.438 2.862
RESID 33 (A): H 8.727 8.727 8.666 0.061
RESID 34 (A): N 123.100 123.100 122.051 1.049
RESID 34 (A): HA 4.260 4.260 4.524 -0.264
RESID 34 (A): C 176.500 176.500 174.996 1.504
RESID 34 (A): CA 51.900 51.900 52.194 -0.294
RESID 34 (A): CB 19.300 19.300 20.123 -0.823
RESID 34 (A): H 8.244 8.244 7.822 0.422
RESID 35 (H): HA 4.560 4.560 4.835 -0.275
RESID 35 (H): CA 55.700 55.700 55.234 0.466
RESID 35 (H): CB 32.000 32.000 32.604 -0.604
RESID 36 (T): N 117.700 117.700 121.740 -4.040
RESID 36 (T): HA 4.221 4.221 4.636 -0.415
RESID 36 (T): C 170.500 170.500 172.665 -2.165
RESID 36 (T): CA 62.000 62.000 61.779 0.221
RESID 36 (T): CB 72.600 72.600 69.845 2.755
RESID 36 (T): H 8.244 8.244 8.204 0.040
RESID 37 (W): N 124.900 124.900 129.766 -4.866
RESID 37 (W): HA 5.465 5.465 5.009 0.456
RESID 37 (W): C 176.000 176.000 173.969 2.031
RESID 37 (W): CA 55.700 55.700 56.217 -0.517
RESID 37 (W): CB 31.500 31.500 31.466 0.034
RESID 37 (W): H 8.729 8.729 8.923 -0.194
RESID 38 (L): N 120.900 120.900 128.663 -7.763
RESID 38 (L): HA 4.420 4.420 4.757 -0.337
RESID 38 (L): C 176.000 176.000 175.842 0.158
RESID 38 (L): CA 54.000 54.000 54.429 -0.429
RESID 38 (L): CB 45.800 45.800 43.467 2.333
RESID 38 (L): H 9.631 9.631 8.004 1.627
RESID 39 (L): N 120.200 120.200 123.122 -2.922
RESID 39 (L): HA 4.960 4.960 4.737 0.223
RESID 39 (L): C 178.000 178.000 176.594 1.406
RESID 39 (L): CA 53.400 53.400 54.220 -0.820
RESID 39 (L): CB 39.600 39.600 41.943 -2.343
RESID 39 (L): H 8.465 8.465 8.471 -0.006
RESID 40 (D): N 126.400 126.400 117.810 8.590
RESID 40 (D): HA 4.190 4.190 4.453 -0.263
RESID 40 (D): C 175.200 175.200 177.596 -2.396
RESID 40 (D): CA 57.100 57.100 55.221 1.879
RESID 40 (D): CB 39.400 39.400 41.564 -2.164
RESID 40 (D): H 9.825 9.825 8.090 1.735
RESID 41 (D): N 125.700 125.700 122.142 3.558
RESID 41 (D): HA 4.480 4.480 4.596 -0.116
RESID 41 (D): H 7.359 7.359 8.715 -1.356
RESID 42 (E): N 122.700 122.700 119.032 3.668
RESID 42 (E): HA 4.939 4.939 4.727 0.212
RESID 42 (E): C 173.900 173.900 174.195 -0.295
RESID 42 (E): CA 52.900 52.900 53.023 -0.123
RESID 42 (E): CB 31.300 31.300 31.741 -0.441
RESID 42 (E): H 8.107 8.107 8.027 0.080
RESID 43 (P): HA 5.000 5.000 4.327 0.673
RESID 43 (P): CA 62.700 62.700 62.914 -0.214
RESID 43 (P): CB 32.000 32.000 32.179 -0.180
RESID 44 (V): N 122.800 122.800 125.462 -2.662
RESID 44 (V): HA 4.161 4.161 4.019 0.142
RESID 44 (V): C 173.700 173.700 174.507 -0.807
RESID 44 (V): CA 61.300 61.300 62.049 -0.749
RESID 44 (V): CB 33.600 33.600 31.326 2.274
RESID 44 (V): H 8.416 8.416 8.370 0.046
RESID 45 (R): N 124.800 124.800 126.200 -1.400
RESID 45 (R): HA 4.884 4.884 4.395 0.489
RESID 45 (R): C 174.200 174.200 175.973 -1.773
RESID 45 (R): CA 54.000 54.000 56.318 -2.318
RESID 45 (R): CB 31.500 31.500 31.308 0.192
RESID 45 (R): H 8.141 8.141 7.861 0.280
RESID 46 (T): N 118.400 118.400 113.594 4.806
RESID 46 (T): HA 4.230 4.230 3.958 0.272
RESID 46 (T): C 174.400 174.400 174.170 0.230
RESID 46 (T): CA 64.200 64.200 64.062 0.138
RESID 46 (T): CB 69.200 69.200 67.919 1.281
RESID 46 (T): H 8.621 8.621 7.980 0.641
RESID 47 (S): N 121.800 121.800 115.621 6.179
RESID 47 (S): HA 4.753 4.753 4.716 0.037
RESID 47 (S): C 174.800 174.800 175.532 -0.732
RESID 47 (S): CA 58.300 58.300 57.396 0.904
RESID 47 (S): CB 64.600 64.600 63.595 1.005
RESID 47 (S): H 9.390 9.390 7.863 1.527
RESID 48 (E): N 119.900 119.900 121.047 -1.147
RESID 48 (E): HA 4.090 4.090 4.107 -0.017
RESID 48 (E): C 176.800 176.800 177.185 -0.385
RESID 48 (E): CA 59.700 59.700 59.051 0.649
RESID 48 (E): CB 29.100 29.100 29.715 -0.615
RESID 48 (E): H 9.136 9.136 8.713 0.423
RESID 49 (N): N 113.000 113.000 116.167 -3.167
RESID 49 (N): HA 4.890 4.890 4.522 0.368
RESID 49 (N): C 173.800 173.800 174.002 -0.202
RESID 49 (N): CA 52.700 52.700 53.879 -1.179
RESID 49 (N): CB 39.600 39.600 38.290 1.310
RESID 49 (N): H 8.223 8.223 8.234 -0.011
RESID 50 (A): N 123.500 123.500 117.766 5.734
RESID 50 (A): HA 5.385 5.385 4.635 0.750
RESID 50 (A): C 175.000 175.000 174.579 0.421
RESID 50 (A): CA 52.000 52.000 51.989 0.011
RESID 50 (A): CB 21.700 21.700 20.692 1.008
RESID 50 (A): H 7.446 7.446 7.312 0.134
RESID 51 (E): N 122.200 122.200 122.273 -0.073
RESID 51 (E): HA 4.630 4.630 4.537 0.093
RESID 51 (E): C 174.000 174.000 174.048 -0.048
RESID 51 (E): CA 55.300 55.300 56.181 -0.881
RESID 51 (E): CB 33.100 33.100 33.657 -0.557
RESID 51 (E): H 9.148 9.148 8.004 1.144
RESID 52 (V): N 124.100 124.100 123.768 0.332
RESID 52 (V): HA 4.560 4.560 3.870 0.690
RESID 52 (V): C 176.000 176.000 175.717 0.283
RESID 52 (V): CA 61.400 61.400 62.816 -1.416
RESID 52 (V): CB 33.300 33.300 31.974 1.325
RESID 52 (V): H 7.990 7.990 8.395 -0.405
RESID 53 (V): N 123.600 123.600 123.638 -0.038
RESID 53 (V): HA 4.560 4.560 4.419 0.141
RESID 53 (V): C 174.700 174.700 173.638 1.062
RESID 53 (V): CA 60.300 60.300 60.362 -0.062
RESID 53 (V): CB 36.800 36.800 33.861 2.938
RESID 53 (V): H 8.972 8.972 8.233 0.739
RESID 54 (F): N 119.000 119.000 120.009 -1.009
RESID 54 (F): HA 5.238 5.238 4.537 0.701
RESID 54 (F): C 173.200 173.200 172.941 0.259
RESID 54 (F): CA 55.900 55.900 56.312 -0.412
RESID 54 (F): CB 40.900 40.900 42.162 -1.262
RESID 54 (F): H 7.507 7.507 7.179 0.328
RESID 55 (F): N 117.400 117.400 119.114 -1.714
RESID 55 (F): HA 5.008 5.008 4.771 0.237
RESID 55 (F): C 176.600 176.600 175.283 1.317
RESID 55 (F): CA 56.800 56.800 56.986 -0.187
RESID 55 (F): CB 43.800 43.800 42.417 1.383
RESID 55 (F): H 9.279 9.279 8.026 1.253
RESID 56 (E): N 120.300 120.300 119.994 0.306
RESID 56 (E): HA 3.959 3.959 3.962 -0.003
RESID 56 (E): C 177.300 177.300 176.011 1.289
RESID 56 (E): CA 56.000 56.000 57.056 -1.056
RESID 56 (E): CB 27.400 27.400 28.852 -1.452
RESID 56 (E): H 9.731 9.731 9.141 0.590
RESID 57 (N): N 111.600 111.600 114.842 -3.242
RESID 57 (N): HA 4.296 4.296 4.552 -0.256
RESID 57 (N): C 173.300 173.300 174.989 -1.689
RESID 57 (N): CA 54.300 54.300 53.644 0.656
RESID 57 (N): CB 37.600 37.600 38.059 -0.459
RESID 57 (N): H 9.146 9.146 8.837 0.309
RESID 58 (G): N 103.500 103.500 101.991 1.509
RESID 58 (G): CA 45.000 45.000 44.768 0.232
RESID 58 (G): H 7.356 7.356 8.428 -1.072
RESID 59 (L): N 119.800 119.800 121.098 -1.298
RESID 59 (L): HA 4.299 4.299 4.067 0.232
RESID 59 (L): C 175.600 175.600 175.979 -0.379
RESID 59 (L): CA 56.600 56.600 57.136 -0.536
RESID 59 (L): CB 43.500 43.500 42.744 0.756
RESID 59 (L): H 7.341 7.341 7.292 0.049
RESID 60 (R): N 116.700 116.700 116.496 0.204
RESID 60 (R): HA 5.211 5.211 4.699 0.512
RESID 60 (R): C 173.700 173.700 174.409 -0.709
RESID 60 (R): CA 54.800 54.800 54.186 0.614
RESID 60 (R): CB 33.900 33.900 30.578 3.322
RESID 60 (R): H 7.188 7.188 7.231 -0.043
RESID 61 (H): N 126.500 126.500 123.418 3.082
RESID 61 (H): HA 4.840 4.840 4.711 0.129
RESID 61 (H): C 173.600 173.600 173.889 -0.289
RESID 61 (H): CA 56.800 56.800 57.006 -0.206
RESID 61 (H): CB 35.900 35.900 30.667 5.233
RESID 61 (H): H 8.824 8.824 8.271 0.553
RESID 62 (L): N 124.100 124.100 124.220 -0.120
RESID 62 (L): HA 5.630 5.630 5.145 0.485
RESID 62 (L): C 173.200 173.200 175.346 -2.146
RESID 62 (L): CA 55.000 55.000 53.721 1.279
RESID 62 (L): CB 47.000 47.000 45.696 1.304
RESID 62 (L): H 9.040 9.040 8.440 0.600
RESID 63 (L): N 124.200 124.200 122.212 1.988
RESID 63 (L): HA 4.521 4.521 4.614 -0.093
RESID 63 (L): C 173.600 173.600 174.365 -0.765
RESID 63 (L): CA 52.800 52.800 54.165 -1.365
RESID 63 (L): CB 42.700 42.700 45.141 -2.441
RESID 63 (L): H 8.350 8.350 8.160 0.190
RESID 64 (L): N 128.100 128.100 127.554 0.546
RESID 64 (L): HA 5.200 5.200 4.918 0.282
RESID 64 (L): C 175.400 175.400 174.617 0.783
RESID 64 (L): CA 53.500 53.500 53.789 -0.289
RESID 64 (L): CB 44.700 44.700 45.234 -0.534
RESID 64 (L): H 8.765 8.765 7.987 0.778
RESID 65 (L): N 125.700 125.700 127.434 -1.734
RESID 65 (L): HA 5.110 5.110 4.783 0.327
RESID 65 (L): C 175.900 175.900 175.490 0.410
RESID 65 (L): CA 53.100 53.100 54.080 -0.980
RESID 65 (L): CB 45.100 45.100 42.825 2.275
RESID 65 (L): H 9.023 9.023 8.136 0.887
RESID 66 (K): N 118.000 118.000 123.424 -5.424
RESID 66 (K): HA 4.777 4.777 4.557 0.220
RESID 66 (K): C 174.700 174.700 176.633 -1.933
RESID 66 (K): CA 54.700 54.700 55.156 -0.456
RESID 66 (K): CB 36.700 36.700 33.749 2.951
RESID 66 (K): H 8.175 8.175 8.263 -0.088
RESID 67 (N): N 115.900 115.900 117.225 -1.325
RESID 67 (N): HA 4.006 4.006 4.378 -0.372
RESID 67 (N): C 176.200 176.200 174.844 1.356
RESID 67 (N): CA 53.900 53.900 53.499 0.401
RESID 67 (N): CB 36.700 36.700 37.138 -0.438
RESID 67 (N): H 8.667 8.667 8.589 0.078
RESID 68 (L): N 115.500 115.500 118.184 -2.684
RESID 68 (L): HA 4.020 4.020 4.192 -0.172
RESID 68 (L): C 177.700 177.700 176.581 1.119
RESID 68 (L): CA 56.400 56.400 56.465 -0.065
RESID 68 (L): CB 43.700 43.700 41.905 1.795
RESID 68 (L): H 7.794 7.794 7.214 0.580
RESID 69 (R): N 122.400 122.400 120.493 1.907
RESID 69 (R): HA 4.790 4.790 4.710 0.080
RESID 69 (R): C 175.100 175.100 174.560 0.540
RESID 69 (R): CA 53.100 53.100 53.933 -0.833
RESID 69 (R): CB 30.500 30.500 33.034 -2.534
RESID 69 (R): H 9.456 9.456 8.238 1.218
RESID 70 (P): HA 4.173 4.173 4.456 -0.283
RESID 70 (P): C 178.300 178.300 178.568 -0.268
RESID 70 (P): CA 66.000 66.000 65.142 0.858
RESID 70 (P): CB 31.600 31.600 31.973 -0.373
RESID 71 (Q): N 114.200 114.200 117.648 -3.448
RESID 71 (Q): HA 4.263 4.263 3.899 0.364
RESID 71 (Q): C 175.400 175.400 177.415 -2.015
RESID 71 (Q): CA 57.400 57.400 59.384 -1.984
RESID 71 (Q): CB 28.000 28.000 28.123 -0.123
RESID 71 (Q): H 8.810 8.810 8.302 0.508
RESID 72 (D): N 120.500 120.500 118.130 2.370
RESID 72 (D): HA 5.012 5.012 4.410 0.602
RESID 72 (D): C 175.300 175.300 176.869 -1.569
RESID 72 (D): CA 55.500 55.500 55.828 -0.328
RESID 72 (D): CB 41.500 41.500 40.461 1.039
RESID 72 (D): H 8.354 8.354 7.985 0.369
RESID 73 (S): N 114.500 114.500 116.788 -2.288
RESID 73 (S): HA 4.842 4.842 4.197 0.645
RESID 73 (S): C 175.400 175.400 173.100 2.300
RESID 73 (S): CA 60.900 60.900 60.237 0.663
RESID 73 (S): CB 64.000 64.000 63.344 0.656
RESID 73 (S): H 7.385 7.385 7.922 -0.537
RESID 74 (C): N 119.400 119.400 120.529 -1.129
RESID 74 (C): HA 4.984 4.984 4.633 0.351
RESID 74 (C): C 172.000 172.000 173.249 -1.249
RESID 74 (C): CA 57.100 57.100 56.995 0.105
RESID 74 (C): CB 29.600 29.600 30.032 -0.432
RESID 74 (C): H 8.633 8.633 8.196 0.437
RESID 75 (R): N 122.700 122.700 122.117 0.583
RESID 75 (R): HA 4.264 4.264 4.405 -0.141
RESID 75 (R): C 175.700 175.700 175.552 0.148
RESID 75 (R): CA 56.100 56.100 55.925 0.175
RESID 75 (R): CB 30.300 30.300 30.231 0.069
RESID 75 (R): H 7.987 7.987 8.649 -0.662
RESID 76 (V): N 132.600 132.600 129.455 3.145
RESID 76 (V): HA 4.650 4.650 4.290 0.360
RESID 76 (V): C 175.000 175.000 174.407 0.593
RESID 76 (V): CA 61.900 61.900 61.343 0.557
RESID 76 (V): CB 33.600 33.600 32.364 1.236
RESID 76 (V): H 9.191 9.191 8.084 1.107
RESID 77 (T): N 122.300 122.300 123.629 -1.329
RESID 77 (T): HA 4.980 4.980 4.441 0.539
RESID 77 (T): C 171.700 171.700 172.053 -0.353
RESID 77 (T): CA 61.600 61.600 61.398 0.202
RESID 77 (T): CB 72.300 72.300 71.478 0.822
RESID 77 (T): H 8.962 8.962 8.598 0.364
RESID 78 (F): N 127.400 127.400 127.686 -0.286
RESID 78 (F): HA 4.490 4.490 3.980 0.510
RESID 78 (F): C 172.200 172.200 171.966 0.234
RESID 78 (F): CA 56.800 56.800 55.484 1.316
RESID 78 (F): CB 40.400 40.400 41.258 -0.858
RESID 78 (F): H 8.905 8.905 8.389 0.516
RESID 79 (L): N 126.800 126.800 130.108 -3.308
RESID 79 (L): HA 4.814 4.814 4.366 0.448
RESID 79 (L): C 174.800 174.800 173.468 1.332
RESID 79 (L): CA 53.000 53.000 52.935 0.065
RESID 79 (L): CB 46.100 46.100 43.883 2.217
RESID 79 (L): H 7.906 7.906 7.847 0.059
RESID 80 (A): N 122.500 122.500 128.138 -5.638
RESID 80 (A): HA 4.108 4.108 4.144 -0.036
RESID 80 (A): C 176.900 176.900 176.603 0.297
RESID 80 (A): CA 51.600 51.600 49.845 1.755
RESID 80 (A): CB 19.800 19.800 18.543 1.257
RESID 80 (A): H 7.921 7.921 7.119 0.802
RESID 81 (G): N 115.800 115.800 112.312 3.488
RESID 81 (G): C 174.500 174.500 173.732 0.768
RESID 81 (G): CA 47.300 47.300 44.965 2.334
RESID 81 (G): H 8.849 8.849 7.992 0.857
RESID 82 (D): N 126.400 126.400 120.857 5.543
RESID 82 (D): HA 4.450 4.450 4.357 0.093
RESID 82 (D): C 175.700 175.700 175.846 -0.146
RESID 82 (D): CA 54.200 54.200 55.692 -1.492
RESID 82 (D): CB 40.800 40.800 40.514 0.286
RESID 82 (D): H 8.657 8.657 8.322 0.335
RESID 83 (M): N 121.900 121.900 119.237 2.663
RESID 83 (M): HA 4.405 4.405 4.565 -0.160
RESID 83 (M): C 174.400 174.400 174.105 0.295
RESID 83 (M): CA 55.700 55.700 54.748 0.952
RESID 83 (M): CB 34.100 34.100 34.482 -0.382
RESID 83 (M): H 8.087 8.087 7.329 0.758
RESID 84 (V): N 121.700 121.700 124.377 -2.677
RESID 84 (V): HA 5.010 5.010 4.689 0.321
RESID 84 (V): C 174.500 174.500 175.112 -0.612
RESID 84 (V): CA 60.400 60.400 59.467 0.934
RESID 84 (V): CB 35.300 35.300 33.924 1.376
RESID 84 (V): H 8.113 8.113 8.444 -0.331
RESID 85 (T): N 122.800 122.800 120.866 1.934
RESID 85 (T): HA 4.361 4.361 4.666 -0.305
RESID 85 (T): C 170.800 170.800 173.281 -2.481
RESID 85 (T): CA 60.600 60.600 60.890 -0.290
RESID 85 (T): CB 69.300 69.300 70.216 -0.916
RESID 85 (T): H 8.728 8.728 8.474 0.254
RESID 86 (S): N 121.300 121.300 123.133 -1.833
RESID 86 (S): HA 5.853 5.853 4.997 0.856
RESID 86 (S): C 172.400 172.400 172.752 -0.352
RESID 86 (S): CA 56.900 56.900 57.329 -0.429
RESID 86 (S): CB 67.200 67.200 66.491 0.709
RESID 86 (S): H 8.229 8.229 8.496 -0.267
RESID 87 (A): N 124.800 124.800 126.672 -1.872
RESID 87 (A): HA 4.530 4.530 4.520 0.010
RESID 87 (A): C 174.100 174.100 175.136 -1.036
RESID 87 (A): CA 51.700 51.700 51.322 0.378
RESID 87 (A): CB 22.500 22.500 21.858 0.642
RESID 87 (A): H 9.240 9.240 8.148 1.092
RESID 88 (F): N 116.500 116.500 117.815 -1.315
RESID 88 (F): HA 5.170 5.170 4.585 0.585
RESID 88 (F): C 174.700 174.700 175.572 -0.872
RESID 88 (F): CA 58.500 58.500 58.586 -0.086
RESID 88 (F): CB 41.800 41.800 40.288 1.512
RESID 88 (F): H 8.878 8.878 8.374 0.504
RESID 89 (L): N 124.700 124.700 121.302 3.398
RESID 89 (L): HA 5.449 5.449 4.970 0.479
RESID 89 (L): C 176.100 176.100 175.907 0.193
RESID 89 (L): CA 53.700 53.700 53.938 -0.238
RESID 89 (L): CB 44.600 44.600 46.023 -1.423
RESID 89 (L): H 9.306 9.306 8.439 0.867
RESID 90 (T): N 124.000 124.000 118.498 5.502
RESID 90 (T): HA 4.053 4.053 4.660 -0.607
RESID 90 (T): C 172.300 172.300 172.740 -0.440
RESID 90 (T): CA 61.900 61.900 61.195 0.705
RESID 90 (T): CB 70.700 70.700 71.155 -0.455
RESID 90 (T): H 8.993 8.993 8.376 0.617
RESID 91 (V): N 126.500 126.500 124.772 1.728
RESID 91 (V): HA 4.500 4.500 5.060 -0.560
RESID 91 (V): C 175.300 175.300 175.685 -0.385
RESID 91 (V): CA 60.200 60.200 61.006 -0.806
RESID 91 (V): CB 42.500 42.500 34.709 7.791
RESID 91 (V): H 8.553 8.553 8.709 -0.156
RESID 92 (R): N 127.000 127.000 127.894 -0.894
RESID 92 (R): HA 4.440 4.440 4.491 -0.051
RESID 92 (R): C 175.800 175.800 175.963 -0.163
RESID 92 (R): CA 54.900 54.900 55.796 -0.896
RESID 92 (R): CB 31.900 31.900 31.211 0.689
RESID 92 (R): H 8.712 8.712 7.967 0.745
RESID 93 (G): N 110.400 110.400 104.928 5.472
RESID 93 (G): C 173.600 173.600 173.475 0.125
RESID 93 (G): CA 44.900 44.900 44.235 0.665
RESID 93 (G): H 8.665 8.665 8.154 0.511
RESID 95 (L): HA 3.998 3.998 4.551 -0.553
RESID 95 (L): C 176.600 176.600 175.795 0.805
RESID 95 (L): CA 53.500 53.500 54.215 -0.715
RESID 95 (L): CB 44.000 44.000 43.096 0.904
RESID 96 (E): N 121.300 121.300 123.758 -2.458
RESID 96 (E): HA 4.263 4.263 4.460 -0.197
RESID 96 (E): C 176.700 176.700 175.359 1.341
RESID 96 (E): CA 57.900 57.900 56.290 1.610
RESID 96 (E): CB 29.800 29.800 30.155 -0.355
RESID 96 (E): H 8.040 8.040 8.184 -0.144
RESID 97 (H): N 119.900 119.900 120.131 -0.231
RESID 97 (H): HA 4.033 4.033 4.526 -0.493
RESID 97 (H): C 175.300 175.300 173.780 1.520
RESID 97 (H): CA 56.700 56.700 55.797 0.903
RESID 97 (H): CB 31.100 31.100 30.635 0.465
RESID 97 (H): H 8.127 8.127 8.773 -0.646
N HA C CA CB H
RESID 3 (K): 1.546 -0.248 2.420 -0.213 -2.630 0.442
RESID 4 (N): 1.289 -1.185 0.102 0.001 -2.795 0.166
RESID 5 (T): -3.177 0.033 -1.105 -1.480 1.535 0.547
RESID 6 (V): -7.644 0.098 -3.180 0.007 -0.871 -0.253
RESID 7 (V): 0.923 -0.275 0.817 0.071 -0.361 0.033
RESID 8 (R): 0.206 0.029 -0.097 1.198 -0.569 0.050
RESID 9 (G): 1.781 ----- -0.225 0.260 ----- 0.375
RESID 10 (L): -4.141 -0.011 0.580 -0.229 0.940 -0.544
RESID 11 (E): 1.835 0.183 0.283 -0.814 0.013 0.070
RESID 12 (N): -0.562 0.242 0.424 -0.246 -0.650 0.247
RESID 13 (V): -3.564 -0.065 0.364 0.854 1.418 0.395
RESID 14 (E): 0.643 0.200 -0.230 -0.073 -1.461 -0.064
RESID 15 (A): 0.543 0.139 0.018 -1.993 1.886 0.556
RESID 16 (L): -0.415 0.410 0.262 -0.806 0.674 -0.016
RESID 17 (E): 0.698 0.368 -0.669 -0.349 -0.040 -0.193
RESID 18 (G): 2.058 ----- 0.656 -0.134 ----- 1.523
RESID 19 (G): 8.704 ----- -1.395 0.254 ----- 0.857
RESID 20 (E): -5.046 0.595 1.241 -1.702 0.902 -0.558
RESID 21 (A): -6.243 -0.212 -1.580 -0.257 3.097 0.497
RESID 22 (L): 2.257 0.155 -1.084 -0.635 0.335 -0.229
RESID 23 (F): 0.813 0.616 -1.834 0.129 2.144 0.790
RESID 24 (E): -4.481 1.011 0.302 -0.979 3.003 -0.196
RESID 25 (C): -3.628 0.257 -0.436 -0.938 0.325 0.929
RESID 26 (Q): -0.181 0.397 -0.021 -0.548 -0.607 0.569
RESID 27 (L): 8.659 -0.066 1.332 0.229 -2.129 1.160
RESID 28 (S): -3.988 -0.518 3.447 2.743 0.348 0.663
RESID 29 (Q): -2.692 0.727 -0.498 -2.577 0.763 0.328
RESID 30 (P): ----- -0.544 ----- -0.246 0.217 -----
RESID 31 (E): 4.440 -0.024 -0.472 0.085 0.471 0.124
RESID 32 (V): -9.208 0.138 0.696 -2.901 -0.410 -0.399
RESID 33 (A): -3.810 0.006 1.211 0.449 2.862 0.061
RESID 34 (A): 1.049 -0.264 1.504 -0.294 -0.823 0.422
RESID 35 (H): ----- -0.275 ----- 0.466 -0.604 -----
RESID 36 (T): -4.040 -0.415 -2.165 0.221 2.755 0.040
RESID 37 (W): -4.866 0.456 2.031 -0.517 0.034 -0.194
RESID 38 (L): -7.763 -0.337 0.158 -0.429 2.333 1.627
RESID 39 (L): -2.922 0.223 1.406 -0.820 -2.343 -0.006
RESID 40 (D): 8.590 -0.263 -2.396 1.879 -2.164 1.735
RESID 41 (D): 3.558 -0.116 ----- ----- ----- -1.356
RESID 42 (E): 3.668 0.212 -0.295 -0.123 -0.441 0.080
RESID 43 (P): ----- 0.673 ----- -0.214 -0.180 -----
RESID 44 (V): -2.662 0.142 -0.807 -0.749 2.274 0.046
RESID 45 (R): -1.400 0.489 -1.773 -2.318 0.192 0.280
RESID 46 (T): 4.806 0.272 0.230 0.138 1.281 0.641
RESID 47 (S): 6.179 0.037 -0.732 0.904 1.005 1.527
RESID 48 (E): -1.147 -0.017 -0.385 0.649 -0.615 0.423
RESID 49 (N): -3.167 0.368 -0.202 -1.179 1.310 -0.011
RESID 50 (A): 5.734 0.750 0.421 0.011 1.008 0.134
RESID 51 (E): -0.073 0.093 -0.048 -0.881 -0.557 1.144
RESID 52 (V): 0.332 0.690 0.283 -1.416 1.325 -0.405
RESID 53 (V): -0.038 0.141 1.062 -0.062 2.938 0.739
RESID 54 (F): -1.009 0.701 0.259 -0.412 -1.262 0.328
RESID 55 (F): -1.714 0.237 1.317 -0.187 1.383 1.253
RESID 56 (E): 0.306 -0.003 1.289 -1.056 -1.452 0.590
RESID 57 (N): -3.242 -0.256 -1.689 0.656 -0.459 0.309
RESID 58 (G): 1.509 ----- ----- 0.232 ----- -1.072
RESID 59 (L): -1.298 0.232 -0.379 -0.536 0.756 0.049
RESID 60 (R): 0.204 0.512 -0.709 0.614 3.322 -0.043
RESID 61 (H): 3.082 0.129 -0.289 -0.206 5.233 0.553
RESID 62 (L): -0.120 0.485 -2.146 1.279 1.304 0.600
RESID 63 (L): 1.988 -0.093 -0.765 -1.365 -2.441 0.190
RESID 64 (L): 0.546 0.282 0.783 -0.289 -0.534 0.778
RESID 65 (L): -1.734 0.327 0.410 -0.980 2.275 0.887
RESID 66 (K): -5.424 0.220 -1.933 -0.456 2.951 -0.088
RESID 67 (N): -1.325 -0.372 1.356 0.401 -0.438 0.078
RESID 68 (L): -2.684 -0.172 1.119 -0.065 1.795 0.580
RESID 69 (R): 1.907 0.080 0.540 -0.833 -2.534 1.218
RESID 70 (P): ----- -0.283 -0.268 0.858 -0.373 -----
RESID 71 (Q): -3.448 0.364 -2.015 -1.984 -0.123 0.508
RESID 72 (D): 2.370 0.602 -1.569 -0.328 1.039 0.369
RESID 73 (S): -2.288 0.645 2.300 0.663 0.656 -0.537
RESID 74 (C): -1.129 0.351 -1.249 0.105 -0.432 0.437
RESID 75 (R): 0.583 -0.141 0.148 0.175 0.069 -0.662
RESID 76 (V): 3.145 0.360 0.593 0.557 1.236 1.107
RESID 77 (T): -1.329 0.539 -0.353 0.202 0.822 0.364
RESID 78 (F): -0.286 0.510 0.234 1.316 -0.858 0.516
RESID 79 (L): -3.308 0.448 1.332 0.065 2.217 0.059
RESID 80 (A): -5.638 -0.036 0.297 1.755 1.257 0.802
RESID 81 (G): 3.488 ----- 0.768 2.334 ----- 0.857
RESID 82 (D): 5.543 0.093 -0.146 -1.492 0.286 0.335
RESID 83 (M): 2.663 -0.160 0.295 0.952 -0.382 0.758
RESID 84 (V): -2.677 0.321 -0.612 0.934 1.376 -0.331
RESID 85 (T): 1.934 -0.305 -2.481 -0.290 -0.916 0.254
RESID 86 (S): -1.833 0.856 -0.352 -0.429 0.709 -0.267
RESID 87 (A): -1.872 0.010 -1.036 0.378 0.642 1.092
RESID 88 (F): -1.315 0.585 -0.872 -0.086 1.512 0.504
RESID 89 (L): 3.398 0.479 0.193 -0.238 -1.423 0.867
RESID 90 (T): 5.502 -0.607 -0.440 0.705 -0.455 0.617
RESID 91 (V): 1.728 -0.560 -0.385 -0.806 7.791 -0.156
RESID 92 (R): -0.894 -0.051 -0.163 -0.896 0.689 0.745
RESID 93 (G): 5.472 ----- 0.125 0.665 ----- 0.511
RESID 95 (L): ----- -0.553 0.805 -0.715 0.904 -----
RESID 96 (E): -2.458 -0.197 1.341 1.610 -0.355 -0.144
RESID 97 (H): -0.231 -0.493 1.520 0.903 0.465 -0.646
DATA CS_STAT_INFO N RMS: 3.566 ppm Count: 90 Average Difference: 0.215 +/- 3.580 ppm
DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 101 Average Difference: -0.128 +/- 0.410 ppm
DATA CS_STAT_INFO C RMS: 1.174 ppm Count: 90 Average Difference: 0.019 +/- 1.181 ppm
DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 94 Average Difference: 0.134 +/- 0.976 ppm
DATA CS_STAT_INFO CB RMS: 1.755 ppm Count: 88 Average Difference: -0.488 +/- 1.696 ppm
DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 90 Average Difference: -0.315 +/- 0.577 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 127.764 -1.664
RESID 2 (A): HA 4.374 4.374 4.464 -0.090
RESID 2 (A): C 177.500 177.500 175.602 1.898
RESID 2 (A): CA 52.400 52.400 53.445 -1.045
RESID 2 (A): CB 19.200 19.200 20.544 -1.344
RESID 2 (A): H 8.204 8.204 8.861 -0.657
RESID 3 (K): N 121.500 121.500 116.795 4.705
RESID 3 (K): HA 4.250 4.250 4.489 -0.239
RESID 3 (K): C 176.100 176.100 173.548 2.552
RESID 3 (K): CA 56.200 56.200 55.734 0.466
RESID 3 (K): CB 32.800 32.800 35.225 -2.425
RESID 3 (K): H 8.364 8.364 7.807 0.557
RESID 4 (N): N 122.700 122.700 120.314 2.386
RESID 4 (N): HA 4.554 4.554 5.481 -0.927
RESID 4 (N): C 174.600 174.600 174.325 0.275
RESID 4 (N): CA 51.900 51.900 52.431 -0.531
RESID 4 (N): CB 38.300 38.300 40.406 -2.106
RESID 4 (N): H 8.534 8.534 8.454 0.080
RESID 5 (T): N 113.900 113.900 119.784 -5.884
RESID 5 (T): HA 4.463 4.463 4.379 0.084
RESID 5 (T): C 172.200 172.200 173.726 -1.526
RESID 5 (T): CA 60.400 60.400 62.157 -1.757
RESID 5 (T): CB 72.700 72.700 71.459 1.241
RESID 5 (T): H 8.886 8.886 8.082 0.804
RESID 6 (V): N 121.100 121.100 128.788 -7.688
RESID 6 (V): HA 3.980 3.980 3.814 0.166
RESID 6 (V): C 172.200 172.200 175.229 -3.029
RESID 6 (V): CA 62.500 62.500 63.734 -1.234
RESID 6 (V): CB 31.400 31.400 32.066 -0.666
RESID 6 (V): H 8.428 8.428 8.784 -0.356
RESID 7 (V): N 129.400 129.400 128.786 0.614
RESID 7 (V): HA 3.980 3.980 4.104 -0.124
RESID 7 (V): C 176.500 176.500 175.727 0.773
RESID 7 (V): CA 64.400 64.400 63.787 0.613
RESID 7 (V): CB 32.300 32.300 32.422 -0.123
RESID 7 (V): H 8.860 8.860 8.548 0.312
RESID 8 (R): N 120.500 120.500 120.336 0.164
RESID 8 (R): HA 4.558 4.558 4.546 0.012
RESID 8 (R): C 174.800 174.800 174.800 0.000
RESID 8 (R): CA 56.300 56.300 55.526 0.774
RESID 8 (R): CB 32.500 32.500 32.749 -0.249
RESID 8 (R): H 7.724 7.724 7.825 -0.101
RESID 9 (G): N 112.800 112.800 111.301 1.499
RESID 9 (G): C 173.300 173.300 173.576 -0.276
RESID 9 (G): CA 43.800 43.800 43.579 0.221
RESID 9 (G): H 8.727 8.727 8.379 0.348
RESID 10 (L): N 115.400 115.400 119.376 -3.976
RESID 10 (L): HA 4.460 4.460 4.405 0.055
RESID 10 (L): C 177.000 177.000 176.698 0.302
RESID 10 (L): CA 55.100 55.100 55.305 -0.205
RESID 10 (L): CB 43.500 43.500 42.559 0.941
RESID 10 (L): H 7.851 7.851 8.369 -0.518
RESID 11 (E): N 120.400 120.400 118.323 2.077
RESID 11 (E): HA 4.726 4.726 4.581 0.145
RESID 11 (E): C 175.100 175.100 175.124 -0.024
RESID 11 (E): CA 54.200 54.200 54.812 -0.612
RESID 11 (E): CB 32.700 32.700 33.061 -0.361
RESID 11 (E): H 8.507 8.507 8.503 0.004
RESID 12 (N): N 118.600 118.600 119.198 -0.598
RESID 12 (N): HA 5.113 5.113 4.954 0.159
RESID 12 (N): C 176.100 176.100 175.302 0.798
RESID 12 (N): CA 53.800 53.800 53.675 0.124
RESID 12 (N): CB 38.700 38.700 38.922 -0.222
RESID 12 (N): H 8.770 8.770 8.563 0.207
RESID 13 (V): N 120.300 120.300 122.988 -2.688
RESID 13 (V): HA 4.253 4.253 4.315 -0.062
RESID 13 (V): C 174.200 174.200 174.165 0.035
RESID 13 (V): CA 62.200 62.200 60.763 1.437
RESID 13 (V): CB 36.200 36.200 34.513 1.688
RESID 13 (V): H 8.583 8.583 8.186 0.397
RESID 14 (E): N 128.100 128.100 126.011 2.089
RESID 14 (E): HA 5.250 5.250 5.437 -0.187
RESID 14 (E): C 174.700 174.700 174.605 0.095
RESID 14 (E): CA 54.900 54.900 53.940 0.960
RESID 14 (E): CB 30.700 30.700 32.352 -1.652
RESID 14 (E): H 8.545 8.545 8.411 0.134
RESID 15 (A): N 128.800 128.800 126.182 2.618
RESID 15 (A): HA 4.760 4.760 4.796 -0.036
RESID 15 (A): C 175.100 175.100 175.794 -0.694
RESID 15 (A): CA 49.700 49.700 51.081 -1.381
RESID 15 (A): CB 23.500 23.500 21.679 1.821
RESID 15 (A): H 9.050 9.050 8.441 0.610
RESID 16 (L): N 121.300 121.300 120.299 1.001
RESID 16 (L): HA 4.710 4.710 4.373 0.337
RESID 16 (L): C 176.600 176.600 176.275 0.325
RESID 16 (L): CA 53.300 53.300 54.385 -1.085
RESID 16 (L): CB 44.000 44.000 42.806 1.194
RESID 16 (L): H 8.530 8.530 8.288 0.242
RESID 17 (E): N 121.300 121.300 122.504 -1.204
RESID 17 (E): HA 4.260 4.260 3.852 0.408
RESID 17 (E): C 176.700 176.700 177.562 -0.862
RESID 17 (E): CA 57.900 57.900 58.157 -0.257
RESID 17 (E): CB 29.800 29.800 29.393 0.407
RESID 17 (E): H 8.040 8.040 8.456 -0.416
RESID 18 (G): N 116.500 116.500 115.083 1.417
RESID 18 (G): C 174.900 174.900 173.560 1.340
RESID 18 (G): CA 44.900 44.900 45.107 -0.207
RESID 18 (G): H 9.925 9.925 8.623 1.302
RESID 19 (G): N 116.500 116.500 107.388 9.112
RESID 19 (G): C 171.000 171.000 172.362 -1.362
RESID 19 (G): CA 43.600 43.600 43.377 0.223
RESID 19 (G): H 8.669 8.669 7.646 1.023
RESID 20 (E): N 113.700 113.700 117.528 -3.828
RESID 20 (E): HA 5.336 5.336 4.807 0.529
RESID 20 (E): C 175.600 175.600 174.419 1.181
RESID 20 (E): CA 53.500 53.500 54.179 -0.679
RESID 20 (E): CB 33.600 33.600 32.426 1.174
RESID 20 (E): H 7.760 7.760 8.184 -0.424
RESID 21 (A): N 120.400 120.400 121.785 -1.385
RESID 21 (A): HA 4.491 4.491 4.577 -0.086
RESID 21 (A): C 173.400 173.400 175.442 -2.042
RESID 21 (A): CA 51.100 51.100 51.074 0.026
RESID 21 (A): CB 25.000 25.000 21.511 3.489
RESID 21 (A): H 8.846 8.846 8.166 0.680
RESID 22 (L): N 123.800 123.800 122.819 0.981
RESID 22 (L): HA 5.236 5.236 4.645 0.591
RESID 22 (L): C 175.000 175.000 175.725 -0.725
RESID 22 (L): CA 53.800 53.800 53.211 0.589
RESID 22 (L): CB 45.000 45.000 40.860 4.140
RESID 22 (L): H 7.974 7.974 8.388 -0.414
RESID 23 (F): N 124.700 124.700 124.744 -0.044
RESID 23 (F): HA 5.430 5.430 4.765 0.665
RESID 23 (F): C 173.200 173.200 174.769 -1.569
RESID 23 (F): CA 57.400 57.400 56.976 0.424
RESID 23 (F): CB 42.600 42.600 39.658 2.942
RESID 23 (F): H 9.272 9.272 8.208 1.064
RESID 24 (E): N 121.500 121.500 125.100 -3.600
RESID 24 (E): HA 5.780 5.780 4.782 0.998
RESID 24 (E): C 175.400 175.400 175.654 -0.254
RESID 24 (E): CA 54.800 54.800 55.621 -0.821
RESID 24 (E): CB 34.300 34.300 30.883 3.417
RESID 24 (E): H 8.612 8.612 8.700 -0.088
RESID 25 (C): N 119.800 119.800 122.644 -2.844
RESID 25 (C): HA 5.035 5.035 4.858 0.177
RESID 25 (C): C 172.400 172.400 173.822 -1.422
RESID 25 (C): CA 55.700 55.700 56.644 -0.944
RESID 25 (C): CB 30.900 30.900 30.760 0.140
RESID 25 (C): H 9.201 9.201 8.276 0.925
RESID 26 (Q): N 121.800 121.800 124.057 -2.257
RESID 26 (Q): HA 5.418 5.418 4.811 0.607
RESID 26 (Q): C 174.700 174.700 174.681 0.019
RESID 26 (Q): CA 54.000 54.000 54.706 -0.706
RESID 26 (Q): CB 32.300 32.300 30.944 1.356
RESID 26 (Q): H 8.705 8.705 8.684 0.021
RESID 27 (L): N 127.800 127.800 122.963 4.837
RESID 27 (L): HA 5.200 5.200 4.970 0.230
RESID 27 (L): C 176.300 176.300 175.053 1.247
RESID 27 (L): CA 53.100 53.100 53.067 0.033
RESID 27 (L): CB 43.900 43.900 45.790 -1.890
RESID 27 (L): H 9.326 9.326 7.982 1.344
RESID 28 (S): N 113.100 113.100 120.158 -7.058
RESID 28 (S): HA 4.276 4.276 4.615 -0.339
RESID 28 (S): C 176.300 176.300 172.823 3.477
RESID 28 (S): CA 60.100 60.100 58.265 1.835
RESID 28 (S): CB 63.500 63.500 62.917 0.583
RESID 28 (S): H 8.834 8.834 8.435 0.399
RESID 29 (Q): N 121.400 121.400 123.663 -2.263
RESID 29 (Q): HA 5.403 5.403 4.905 0.498
RESID 29 (Q): C 172.800 172.800 173.804 -1.004
RESID 29 (Q): CA 52.300 52.300 54.520 -2.220
RESID 29 (Q): CB 29.100 29.100 30.306 -1.206
RESID 29 (Q): H 8.671 8.671 7.857 0.814
RESID 30 (P): HA 3.870 3.870 4.447 -0.577
RESID 30 (P): CA 63.600 63.600 63.969 -0.369
RESID 30 (P): CB 32.400 32.400 32.407 -0.007
RESID 31 (E): N 121.500 121.500 116.858 4.642
RESID 31 (E): HA 4.456 4.456 4.544 -0.088
RESID 31 (E): C 174.000 174.000 174.323 -0.323
RESID 31 (E): CA 55.600 55.600 55.544 0.056
RESID 31 (E): CB 32.400 32.400 32.139 0.261
RESID 31 (E): H 7.745 7.745 8.024 -0.279
RESID 32 (V): N 114.400 114.400 124.123 -9.723
RESID 32 (V): HA 4.092 4.092 4.403 -0.311
RESID 32 (V): C 175.700 175.700 175.739 -0.039
RESID 32 (V): CA 60.100 60.100 60.697 -0.597
RESID 32 (V): CB 32.400 32.400 33.721 -1.321
RESID 32 (V): H 8.135 8.135 8.543 -0.408
RESID 33 (A): N 125.700 125.700 131.741 -6.041
RESID 33 (A): HA 4.850 4.850 4.395 0.455
RESID 33 (A): C 177.800 177.800 176.749 1.051
RESID 33 (A): CA 53.700 53.700 53.036 0.664
RESID 33 (A): CB 22.300 22.300 18.212 4.088
RESID 33 (A): H 8.727 8.727 8.826 -0.099
RESID 34 (A): N 123.100 123.100 122.459 0.641
RESID 34 (A): HA 4.260 4.260 4.482 -0.222
RESID 34 (A): C 176.500 176.500 174.982 1.518
RESID 34 (A): CA 51.900 51.900 52.516 -0.616
RESID 34 (A): CB 19.300 19.300 20.075 -0.775
RESID 34 (A): H 8.244 8.244 7.759 0.485
RESID 35 (H): HA 4.560 4.560 5.222 -0.662
RESID 35 (H): CA 55.700 55.700 54.239 1.461
RESID 35 (H): CB 32.000 32.000 32.303 -0.303
RESID 36 (T): N 117.700 117.700 115.105 2.595
RESID 36 (T): HA 4.221 4.221 4.692 -0.471
RESID 36 (T): C 170.500 170.500 173.144 -2.644
RESID 36 (T): CA 62.000 62.000 61.322 0.678
RESID 36 (T): CB 72.600 72.600 71.149 1.451
RESID 36 (T): H 8.244 8.244 8.285 -0.041
RESID 37 (W): N 124.900 124.900 128.620 -3.720
RESID 37 (W): HA 5.465 5.465 5.096 0.369
RESID 37 (W): C 176.000 176.000 173.945 2.055
RESID 37 (W): CA 55.700 55.700 56.012 -0.312
RESID 37 (W): CB 31.500 31.500 31.328 0.172
RESID 37 (W): H 8.729 8.729 8.883 -0.154
RESID 38 (L): N 120.900 120.900 128.777 -7.877
RESID 38 (L): HA 4.420 4.420 4.776 -0.356
RESID 38 (L): C 176.000 176.000 175.922 0.078
RESID 38 (L): CA 54.000 54.000 54.268 -0.268
RESID 38 (L): CB 45.800 45.800 43.471 2.329
RESID 38 (L): H 9.631 9.631 8.063 1.568
RESID 39 (L): N 120.200 120.200 122.391 -2.191
RESID 39 (L): HA 4.960 4.960 4.707 0.253
RESID 39 (L): C 178.000 178.000 176.940 1.060
RESID 39 (L): CA 53.400 53.400 54.194 -0.794
RESID 39 (L): CB 39.600 39.600 41.329 -1.729
RESID 39 (L): H 8.465 8.465 8.539 -0.074
RESID 40 (D): N 126.400 126.400 121.340 5.060
RESID 40 (D): HA 4.190 4.190 4.485 -0.295
RESID 40 (D): C 175.200 175.200 177.330 -2.130
RESID 40 (D): CA 57.100 57.100 54.722 2.378
RESID 40 (D): CB 39.400 39.400 41.596 -2.196
RESID 40 (D): H 9.825 9.825 8.192 1.633
RESID 41 (D): N 125.700 125.700 122.817 2.883
RESID 41 (D): HA 4.480 4.480 4.588 -0.108
RESID 41 (D): H 7.359 7.359 8.702 -1.343
RESID 42 (E): N 122.700 122.700 119.476 3.224
RESID 42 (E): HA 4.939 4.939 4.677 0.262
RESID 42 (E): C 173.900 173.900 174.044 -0.144
RESID 42 (E): CA 52.900 52.900 53.170 -0.270
RESID 42 (E): CB 31.300 31.300 32.216 -0.916
RESID 42 (E): H 8.107 8.107 8.120 -0.013
RESID 43 (P): HA 5.000 5.000 4.326 0.674
RESID 43 (P): CA 62.700 62.700 62.885 -0.184
RESID 43 (P): CB 32.000 32.000 32.317 -0.317
RESID 44 (V): N 122.800 122.800 124.998 -2.198
RESID 44 (V): HA 4.161 4.161 4.015 0.146
RESID 44 (V): C 173.700 173.700 174.484 -0.784
RESID 44 (V): CA 61.300 61.300 61.872 -0.572
RESID 44 (V): CB 33.600 33.600 30.971 2.629
RESID 44 (V): H 8.416 8.416 8.273 0.143
RESID 45 (R): N 124.800 124.800 125.100 -0.300
RESID 45 (R): HA 4.884 4.884 4.381 0.503
RESID 45 (R): C 174.200 174.200 175.355 -1.155
RESID 45 (R): CA 54.000 54.000 56.272 -2.272
RESID 45 (R): CB 31.500 31.500 31.635 -0.135
RESID 45 (R): H 8.141 8.141 8.004 0.137
RESID 46 (T): N 118.400 118.400 112.488 5.912
RESID 46 (T): HA 4.230 4.230 3.925 0.305
RESID 46 (T): C 174.400 174.400 173.871 0.529
RESID 46 (T): CA 64.200 64.200 63.909 0.291
RESID 46 (T): CB 69.200 69.200 68.035 1.165
RESID 46 (T): H 8.621 8.621 7.945 0.676
RESID 47 (S): N 121.800 121.800 115.523 6.277
RESID 47 (S): HA 4.753 4.753 4.742 0.011
RESID 47 (S): C 174.800 174.800 175.491 -0.691
RESID 47 (S): CA 58.300 58.300 56.834 1.466
RESID 47 (S): CB 64.600 64.600 63.598 1.002
RESID 47 (S): H 9.390 9.390 8.134 1.256
RESID 48 (E): N 119.900 119.900 120.975 -1.075
RESID 48 (E): HA 4.090 4.090 4.035 0.055
RESID 48 (E): C 176.800 176.800 177.108 -0.308
RESID 48 (E): CA 59.700 59.700 59.564 0.136
RESID 48 (E): CB 29.100 29.100 29.305 -0.204
RESID 48 (E): H 9.136 9.136 8.703 0.433
RESID 49 (N): N 113.000 113.000 114.677 -1.677
RESID 49 (N): HA 4.890 4.890 4.525 0.365
RESID 49 (N): C 173.800 173.800 174.056 -0.256
RESID 49 (N): CA 52.700 52.700 53.322 -0.622
RESID 49 (N): CB 39.600 39.600 37.619 1.981
RESID 49 (N): H 8.223 8.223 8.112 0.111
RESID 50 (A): N 123.500 123.500 118.336 5.164
RESID 50 (A): HA 5.385 5.385 4.528 0.857
RESID 50 (A): C 175.000 175.000 175.140 -0.140
RESID 50 (A): CA 52.000 52.000 52.176 -0.176
RESID 50 (A): CB 21.700 21.700 20.615 1.085
RESID 50 (A): H 7.446 7.446 7.623 -0.177
RESID 51 (E): N 122.200 122.200 123.340 -1.140
RESID 51 (E): HA 4.630 4.630 4.606 0.024
RESID 51 (E): C 174.000 174.000 174.142 -0.142
RESID 51 (E): CA 55.300 55.300 56.266 -0.966
RESID 51 (E): CB 33.100 33.100 32.963 0.137
RESID 51 (E): H 9.148 9.148 8.299 0.849
RESID 52 (V): N 124.100 124.100 122.414 1.686
RESID 52 (V): HA 4.560 4.560 4.531 0.029
RESID 52 (V): C 176.000 176.000 175.776 0.224
RESID 52 (V): CA 61.400 61.400 60.894 0.506
RESID 52 (V): CB 33.300 33.300 33.080 0.220
RESID 52 (V): H 7.990 7.990 8.378 -0.388
RESID 53 (V): N 123.600 123.600 115.127 8.473
RESID 53 (V): HA 4.560 4.560 4.548 0.012
RESID 53 (V): C 174.700 174.700 174.251 0.449
RESID 53 (V): CA 60.300 60.300 60.488 -0.188
RESID 53 (V): CB 36.800 36.800 35.051 1.749
RESID 53 (V): H 8.972 8.972 8.088 0.884
RESID 54 (F): N 119.000 119.000 121.262 -2.262
RESID 54 (F): HA 5.238 5.238 4.865 0.373
RESID 54 (F): C 173.200 173.200 175.163 -1.963
RESID 54 (F): CA 55.900 55.900 56.454 -0.554
RESID 54 (F): CB 40.900 40.900 41.916 -1.016
RESID 54 (F): H 7.507 7.507 8.172 -0.665
RESID 55 (F): N 117.400 117.400 120.077 -2.677
RESID 55 (F): HA 5.008 5.008 4.762 0.246
RESID 55 (F): C 176.600 176.600 174.972 1.628
RESID 55 (F): CA 56.800 56.800 57.365 -0.565
RESID 55 (F): CB 43.800 43.800 42.219 1.581
RESID 55 (F): H 9.279 9.279 8.105 1.174
RESID 56 (E): N 120.300 120.300 119.678 0.622
RESID 56 (E): HA 3.959 3.959 3.880 0.079
RESID 56 (E): C 177.300 177.300 175.804 1.496
RESID 56 (E): CA 56.000 56.000 57.766 -1.766
RESID 56 (E): CB 27.400 27.400 28.266 -0.866
RESID 56 (E): H 9.731 9.731 9.146 0.585
RESID 57 (N): N 111.600 111.600 112.457 -0.857
RESID 57 (N): HA 4.296 4.296 4.437 -0.141
RESID 57 (N): C 173.300 173.300 174.764 -1.464
RESID 57 (N): CA 54.300 54.300 53.444 0.856
RESID 57 (N): CB 37.600 37.600 36.689 0.911
RESID 57 (N): H 9.146 9.146 8.710 0.436
RESID 58 (G): N 103.500 103.500 102.284 1.216
RESID 58 (G): CA 45.000 45.000 45.289 -0.289
RESID 58 (G): H 7.356 7.356 8.109 -0.753
RESID 59 (L): N 119.800 119.800 119.911 -0.111
RESID 59 (L): HA 4.299 4.299 4.169 0.130
RESID 59 (L): C 175.600 175.600 175.834 -0.234
RESID 59 (L): CA 56.600 56.600 56.767 -0.167
RESID 59 (L): CB 43.500 43.500 42.907 0.593
RESID 59 (L): H 7.341 7.341 7.214 0.127
RESID 60 (R): N 116.700 116.700 114.152 2.548
RESID 60 (R): HA 5.211 5.211 4.900 0.311
RESID 60 (R): C 173.700 173.700 173.930 -0.230
RESID 60 (R): CA 54.800 54.800 54.210 0.590
RESID 60 (R): CB 33.900 33.900 34.457 -0.557
RESID 60 (R): H 7.188 7.188 7.101 0.087
RESID 61 (H): N 126.500 126.500 119.135 7.365
RESID 61 (H): HA 4.840 4.840 4.972 -0.132
RESID 61 (H): C 173.600 173.600 173.993 -0.393
RESID 61 (H): CA 56.800 56.800 55.206 1.594
RESID 61 (H): CB 35.900 35.900 32.394 3.506
RESID 61 (H): H 8.824 8.824 8.080 0.744
RESID 62 (L): N 124.100 124.100 124.434 -0.334
RESID 62 (L): HA 5.630 5.630 5.216 0.414
RESID 62 (L): C 173.200 173.200 175.008 -1.808
RESID 62 (L): CA 55.000 55.000 53.808 1.192
RESID 62 (L): CB 47.000 47.000 44.927 2.073
RESID 62 (L): H 9.040 9.040 8.214 0.826
RESID 63 (L): N 124.200 124.200 125.908 -1.708
RESID 63 (L): HA 4.521 4.521 4.642 -0.121
RESID 63 (L): C 173.600 173.600 174.679 -1.079
RESID 63 (L): CA 52.800 52.800 53.700 -0.900
RESID 63 (L): CB 42.700 42.700 44.041 -1.341
RESID 63 (L): H 8.350 8.350 8.064 0.286
RESID 64 (L): N 128.100 128.100 128.297 -0.197
RESID 64 (L): HA 5.200 5.200 5.494 -0.294
RESID 64 (L): C 175.400 175.400 174.793 0.607
RESID 64 (L): CA 53.500 53.500 53.076 0.424
RESID 64 (L): CB 44.700 44.700 44.979 -0.279
RESID 64 (L): H 8.765 8.765 7.791 0.974
RESID 65 (L): N 125.700 125.700 124.692 1.008
RESID 65 (L): HA 5.110 5.110 4.742 0.368
RESID 65 (L): C 175.900 175.900 176.393 -0.493
RESID 65 (L): CA 53.100 53.100 53.893 -0.793
RESID 65 (L): CB 45.100 45.100 44.096 1.004
RESID 65 (L): H 9.023 9.023 7.920 1.103
RESID 66 (K): N 118.000 118.000 118.549 -0.549
RESID 66 (K): HA 4.777 4.777 4.518 0.259
RESID 66 (K): C 174.700 174.700 175.391 -0.691
RESID 66 (K): CA 54.700 54.700 55.280 -0.580
RESID 66 (K): CB 36.700 36.700 36.062 0.638
RESID 66 (K): H 8.175 8.175 8.517 -0.342
RESID 67 (N): N 115.900 115.900 117.298 -1.398
RESID 67 (N): HA 4.006 4.006 4.342 -0.336
RESID 67 (N): C 176.200 176.200 175.016 1.184
RESID 67 (N): CA 53.900 53.900 53.947 -0.047
RESID 67 (N): CB 36.700 36.700 36.832 -0.132
RESID 67 (N): H 8.667 8.667 8.739 -0.073
RESID 68 (L): N 115.500 115.500 120.341 -4.841
RESID 68 (L): HA 4.020 4.020 4.299 -0.279
RESID 68 (L): C 177.700 177.700 177.119 0.581
RESID 68 (L): CA 56.400 56.400 55.372 1.028
RESID 68 (L): CB 43.700 43.700 41.010 2.690
RESID 68 (L): H 7.794 7.794 7.818 -0.024
RESID 69 (R): N 122.400 122.400 125.280 -2.880
RESID 69 (R): HA 4.790 4.790 4.665 0.125
RESID 69 (R): C 175.100 175.100 175.516 -0.416
RESID 69 (R): CA 53.100 53.100 54.177 -1.077
RESID 69 (R): CB 30.500 30.500 30.521 -0.021
RESID 69 (R): H 9.456 9.456 7.846 1.610
RESID 70 (P): HA 4.173 4.173 4.207 -0.034
RESID 70 (P): C 178.300 178.300 177.550 0.750
RESID 70 (P): CA 66.000 66.000 65.575 0.425
RESID 70 (P): CB 31.600 31.600 32.080 -0.480
RESID 71 (Q): N 114.200 114.200 117.837 -3.637
RESID 71 (Q): HA 4.263 4.263 4.068 0.195
RESID 71 (Q): C 175.400 175.400 177.326 -1.926
RESID 71 (Q): CA 57.400 57.400 58.319 -0.919
RESID 71 (Q): CB 28.000 28.000 28.383 -0.383
RESID 71 (Q): H 8.810 8.810 8.242 0.568
RESID 72 (D): N 120.500 120.500 119.427 1.073
RESID 72 (D): HA 5.012 5.012 4.433 0.579
RESID 72 (D): C 175.300 175.300 177.345 -2.045
RESID 72 (D): CA 55.500 55.500 55.914 -0.415
RESID 72 (D): CB 41.500 41.500 40.572 0.928
RESID 72 (D): H 8.354 8.354 8.010 0.344
RESID 73 (S): N 114.500 114.500 115.316 -0.816
RESID 73 (S): HA 4.842 4.842 4.326 0.516
RESID 73 (S): C 175.400 175.400 173.699 1.701
RESID 73 (S): CA 60.900 60.900 60.001 0.899
RESID 73 (S): CB 64.000 64.000 63.545 0.455
RESID 73 (S): H 7.385 7.385 7.823 -0.438
RESID 74 (C): N 119.400 119.400 123.159 -3.759
RESID 74 (C): HA 4.984 4.984 4.584 0.400
RESID 74 (C): C 172.000 172.000 172.931 -0.931
RESID 74 (C): CA 57.100 57.100 58.200 -1.100
RESID 74 (C): CB 29.600 29.600 29.618 -0.018
RESID 74 (C): H 8.633 8.633 8.331 0.302
RESID 75 (R): N 122.700 122.700 121.944 0.756
RESID 75 (R): HA 4.264 4.264 4.404 -0.140
RESID 75 (R): C 175.700 175.700 175.213 0.487
RESID 75 (R): CA 56.100 56.100 55.750 0.350
RESID 75 (R): CB 30.300 30.300 31.240 -0.940
RESID 75 (R): H 7.987 7.987 8.303 -0.316
RESID 76 (V): N 132.600 132.600 127.100 5.500
RESID 76 (V): HA 4.650 4.650 4.358 0.292
RESID 76 (V): C 175.000 175.000 174.125 0.875
RESID 76 (V): CA 61.900 61.900 60.980 0.920
RESID 76 (V): CB 33.600 33.600 34.054 -0.454
RESID 76 (V): H 9.191 9.191 8.060 1.131
RESID 77 (T): N 122.300 122.300 122.867 -0.567
RESID 77 (T): HA 4.980 4.980 4.460 0.520
RESID 77 (T): C 171.700 171.700 172.216 -0.516
RESID 77 (T): CA 61.600 61.600 61.434 0.166
RESID 77 (T): CB 72.300 72.300 71.144 1.156
RESID 77 (T): H 8.962 8.962 8.508 0.454
RESID 78 (F): N 127.400 127.400 128.134 -0.734
RESID 78 (F): HA 4.490 4.490 4.243 0.247
RESID 78 (F): C 172.200 172.200 172.048 0.152
RESID 78 (F): CA 56.800 56.800 55.807 0.993
RESID 78 (F): CB 40.400 40.400 41.820 -1.420
RESID 78 (F): H 8.905 8.905 8.285 0.620
RESID 79 (L): N 126.800 126.800 130.420 -3.620
RESID 79 (L): HA 4.814 4.814 4.474 0.340
RESID 79 (L): C 174.800 174.800 173.554 1.246
RESID 79 (L): CA 53.000 53.000 53.213 -0.213
RESID 79 (L): CB 46.100 46.100 44.551 1.549
RESID 79 (L): H 7.906 7.906 7.867 0.039
RESID 80 (A): N 122.500 122.500 128.268 -5.768
RESID 80 (A): HA 4.108 4.108 4.776 -0.668
RESID 80 (A): C 176.900 176.900 176.912 -0.012
RESID 80 (A): CA 51.600 51.600 49.794 1.806
RESID 80 (A): CB 19.800 19.800 21.057 -1.257
RESID 80 (A): H 7.921 7.921 7.295 0.626
RESID 81 (G): N 115.800 115.800 111.896 3.904
RESID 81 (G): C 174.500 174.500 174.431 0.069
RESID 81 (G): CA 47.300 47.300 45.175 2.125
RESID 81 (G): H 8.849 8.849 8.101 0.748
RESID 82 (D): N 126.400 126.400 120.533 5.867
RESID 82 (D): HA 4.450 4.450 4.397 0.053
RESID 82 (D): C 175.700 175.700 175.455 0.245
RESID 82 (D): CA 54.200 54.200 55.528 -1.328
RESID 82 (D): CB 40.800 40.800 39.860 0.940
RESID 82 (D): H 8.657 8.657 8.503 0.154
RESID 83 (M): N 121.900 121.900 114.455 7.445
RESID 83 (M): HA 4.405 4.405 4.780 -0.375
RESID 83 (M): C 174.400 174.400 174.045 0.355
RESID 83 (M): CA 55.700 55.700 54.404 1.296
RESID 83 (M): CB 34.100 34.100 35.855 -1.755
RESID 83 (M): H 8.087 8.087 7.651 0.436
RESID 84 (V): N 121.700 121.700 124.741 -3.041
RESID 84 (V): HA 5.010 5.010 4.715 0.295
RESID 84 (V): C 174.500 174.500 175.136 -0.636
RESID 84 (V): CA 60.400 60.400 60.169 0.231
RESID 84 (V): CB 35.300 35.300 33.517 1.783
RESID 84 (V): H 8.113 8.113 8.471 -0.358
RESID 85 (T): N 122.800 122.800 121.172 1.628
RESID 85 (T): HA 4.361 4.361 4.714 -0.353
RESID 85 (T): C 170.800 170.800 173.140 -2.340
RESID 85 (T): CA 60.600 60.600 60.989 -0.389
RESID 85 (T): CB 69.300 69.300 70.574 -1.274
RESID 85 (T): H 8.728 8.728 8.440 0.288
RESID 86 (S): N 121.300 121.300 122.122 -0.822
RESID 86 (S): HA 5.853 5.853 4.835 1.018
RESID 86 (S): C 172.400 172.400 172.573 -0.173
RESID 86 (S): CA 56.900 56.900 57.078 -0.178
RESID 86 (S): CB 67.200 67.200 65.207 1.993
RESID 86 (S): H 8.229 8.229 8.411 -0.182
RESID 87 (A): N 124.800 124.800 128.057 -3.257
RESID 87 (A): HA 4.530 4.530 4.328 0.202
RESID 87 (A): C 174.100 174.100 175.306 -1.206
RESID 87 (A): CA 51.700 51.700 50.983 0.717
RESID 87 (A): CB 22.500 22.500 21.379 1.121
RESID 87 (A): H 9.240 9.240 7.724 1.516
RESID 88 (F): N 116.500 116.500 118.782 -2.282
RESID 88 (F): HA 5.170 5.170 4.774 0.396
RESID 88 (F): C 174.700 174.700 175.555 -0.855
RESID 88 (F): CA 58.500 58.500 58.022 0.478
RESID 88 (F): CB 41.800 41.800 40.542 1.258
RESID 88 (F): H 8.878 8.878 7.861 1.017
RESID 89 (L): N 124.700 124.700 119.868 4.832
RESID 89 (L): HA 5.449 5.449 5.508 -0.059
RESID 89 (L): C 176.100 176.100 176.165 -0.065
RESID 89 (L): CA 53.700 53.700 53.808 -0.108
RESID 89 (L): CB 44.600 44.600 46.121 -1.521
RESID 89 (L): H 9.306 9.306 8.385 0.921
RESID 90 (T): N 124.000 124.000 122.641 1.359
RESID 90 (T): HA 4.053 4.053 4.758 -0.705
RESID 90 (T): C 172.300 172.300 172.767 -0.467
RESID 90 (T): CA 61.900 61.900 61.936 -0.036
RESID 90 (T): CB 70.700 70.700 70.876 -0.176
RESID 90 (T): H 8.993 8.993 8.464 0.529
RESID 91 (V): N 126.500 126.500 125.729 0.771
RESID 91 (V): HA 4.500 4.500 4.755 -0.255
RESID 91 (V): C 175.300 175.300 175.691 -0.391
RESID 91 (V): CA 60.200 60.200 60.993 -0.793
RESID 91 (V): CB 42.500 42.500 34.701 7.799
RESID 91 (V): H 8.553 8.553 8.659 -0.106
RESID 92 (R): N 127.000 127.000 126.893 0.107
RESID 92 (R): HA 4.440 4.440 4.393 0.047
RESID 92 (R): C 175.800 175.800 175.836 -0.036
RESID 92 (R): CA 54.900 54.900 56.418 -1.518
RESID 92 (R): CB 31.900 31.900 31.605 0.295
RESID 92 (R): H 8.712 8.712 8.372 0.340
RESID 93 (G): N 110.400 110.400 107.741 2.659
RESID 93 (G): C 173.600 173.600 173.866 -0.266
RESID 93 (G): CA 44.900 44.900 44.178 0.722
RESID 93 (G): H 8.665 8.665 8.170 0.495
RESID 95 (L): HA 3.998 3.998 4.277 -0.279
RESID 95 (L): C 176.600 176.600 177.157 -0.557
RESID 95 (L): CA 53.500 53.500 54.920 -1.420
RESID 95 (L): CB 44.000 44.000 42.571 1.429
RESID 96 (E): N 121.300 121.300 119.173 2.127
RESID 96 (E): HA 4.263 4.263 4.205 0.058
RESID 96 (E): C 176.700 176.700 175.634 1.066
RESID 96 (E): CA 57.900 57.900 55.630 2.270
RESID 96 (E): CB 29.800 29.800 29.566 0.234
RESID 96 (E): H 8.040 8.040 8.031 0.009
RESID 97 (H): N 119.900 119.900 121.501 -1.601
RESID 97 (H): HA 4.033 4.033 4.691 -0.658
RESID 97 (H): C 175.300 175.300 175.206 0.094
RESID 97 (H): CA 56.700 56.700 56.139 0.561
RESID 97 (H): CB 31.100 31.100 30.811 0.289
RESID 97 (H): H 8.127 8.127 8.425 -0.298
N HA C CA CB H
RESID 3 (K): 4.705 -0.239 2.552 0.466 -2.425 0.557
RESID 4 (N): 2.386 -0.927 0.275 -0.531 -2.106 0.080
RESID 5 (T): -5.884 0.084 -1.526 -1.757 1.241 0.804
RESID 6 (V): -7.688 0.166 -3.029 -1.234 -0.666 -0.356
RESID 7 (V): 0.614 -0.124 0.773 0.613 -0.123 0.312
RESID 8 (R): 0.164 0.012 0.000 0.774 -0.249 -0.101
RESID 9 (G): 1.499 ----- -0.276 0.221 ----- 0.348
RESID 10 (L): -3.976 0.055 0.302 -0.205 0.941 -0.518
RESID 11 (E): 2.077 0.145 -0.024 -0.612 -0.361 0.004
RESID 12 (N): -0.598 0.159 0.798 0.124 -0.222 0.207
RESID 13 (V): -2.688 -0.062 0.035 1.437 1.688 0.397
RESID 14 (E): 2.089 -0.187 0.095 0.960 -1.652 0.134
RESID 15 (A): 2.618 -0.036 -0.694 -1.381 1.821 0.610
RESID 16 (L): 1.001 0.337 0.325 -1.085 1.194 0.242
RESID 17 (E): -1.204 0.408 -0.862 -0.257 0.407 -0.416
RESID 18 (G): 1.417 ----- 1.340 -0.207 ----- 1.302
RESID 19 (G): 9.112 ----- -1.362 0.223 ----- 1.023
RESID 20 (E): -3.828 0.529 1.181 -0.679 1.174 -0.424
RESID 21 (A): -1.385 -0.086 -2.042 0.026 3.489 0.680
RESID 22 (L): 0.981 0.591 -0.725 0.589 4.140 -0.414
RESID 23 (F): -0.044 0.665 -1.569 0.424 2.942 1.064
RESID 24 (E): -3.600 0.998 -0.254 -0.821 3.417 -0.088
RESID 25 (C): -2.844 0.177 -1.422 -0.944 0.140 0.925
RESID 26 (Q): -2.257 0.607 0.019 -0.706 1.356 0.021
RESID 27 (L): 4.837 0.230 1.247 0.033 -1.890 1.344
RESID 28 (S): -7.058 -0.339 3.477 1.835 0.583 0.399
RESID 29 (Q): -2.263 0.498 -1.004 -2.220 -1.206 0.814
RESID 30 (P): ----- -0.577 ----- -0.369 -0.007 -----
RESID 31 (E): 4.642 -0.088 -0.323 0.056 0.261 -0.279
RESID 32 (V): -9.723 -0.311 -0.039 -0.597 -1.321 -0.408
RESID 33 (A): -6.041 0.455 1.051 0.664 4.088 -0.099
RESID 34 (A): 0.641 -0.222 1.518 -0.616 -0.775 0.485
RESID 35 (H): ----- -0.662 ----- 1.461 -0.303 -----
RESID 36 (T): 2.595 -0.471 -2.644 0.678 1.451 -0.041
RESID 37 (W): -3.720 0.369 2.055 -0.312 0.172 -0.154
RESID 38 (L): -7.877 -0.356 0.078 -0.268 2.329 1.568
RESID 39 (L): -2.191 0.253 1.060 -0.794 -1.729 -0.074
RESID 40 (D): 5.060 -0.295 -2.130 2.378 -2.196 1.633
RESID 41 (D): 2.883 -0.108 ----- ----- ----- -1.343
RESID 42 (E): 3.224 0.262 -0.144 -0.270 -0.916 -0.013
RESID 43 (P): ----- 0.674 ----- -0.184 -0.317 -----
RESID 44 (V): -2.198 0.146 -0.784 -0.572 2.629 0.143
RESID 45 (R): -0.300 0.503 -1.155 -2.272 -0.135 0.137
RESID 46 (T): 5.912 0.305 0.529 0.291 1.165 0.676
RESID 47 (S): 6.277 0.011 -0.691 1.466 1.002 1.256
RESID 48 (E): -1.075 0.055 -0.308 0.136 -0.204 0.433
RESID 49 (N): -1.677 0.365 -0.256 -0.622 1.981 0.111
RESID 50 (A): 5.164 0.857 -0.140 -0.176 1.085 -0.177
RESID 51 (E): -1.140 0.024 -0.142 -0.966 0.137 0.849
RESID 52 (V): 1.686 0.029 0.224 0.506 0.220 -0.388
RESID 53 (V): 8.473 0.012 0.449 -0.188 1.749 0.884
RESID 54 (F): -2.262 0.373 -1.963 -0.554 -1.016 -0.665
RESID 55 (F): -2.677 0.246 1.628 -0.565 1.581 1.174
RESID 56 (E): 0.622 0.079 1.496 -1.766 -0.866 0.585
RESID 57 (N): -0.857 -0.141 -1.464 0.856 0.911 0.436
RESID 58 (G): 1.216 ----- ----- -0.289 ----- -0.753
RESID 59 (L): -0.111 0.130 -0.234 -0.167 0.593 0.127
RESID 60 (R): 2.548 0.311 -0.230 0.590 -0.557 0.087
RESID 61 (H): 7.365 -0.132 -0.393 1.594 3.506 0.744
RESID 62 (L): -0.334 0.414 -1.808 1.192 2.073 0.826
RESID 63 (L): -1.708 -0.121 -1.079 -0.900 -1.341 0.286
RESID 64 (L): -0.197 -0.294 0.607 0.424 -0.279 0.974
RESID 65 (L): 1.008 0.368 -0.493 -0.793 1.004 1.103
RESID 66 (K): -0.549 0.259 -0.691 -0.580 0.638 -0.342
RESID 67 (N): -1.398 -0.336 1.184 -0.047 -0.132 -0.073
RESID 68 (L): -4.841 -0.279 0.581 1.028 2.690 -0.024
RESID 69 (R): -2.880 0.125 -0.416 -1.077 -0.021 1.610
RESID 70 (P): ----- -0.034 0.750 0.425 -0.480 -----
RESID 71 (Q): -3.637 0.195 -1.926 -0.919 -0.383 0.568
RESID 72 (D): 1.073 0.579 -2.045 -0.415 0.928 0.344
RESID 73 (S): -0.816 0.516 1.701 0.899 0.455 -0.438
RESID 74 (C): -3.759 0.400 -0.931 -1.100 -0.018 0.302
RESID 75 (R): 0.756 -0.140 0.487 0.350 -0.940 -0.316
RESID 76 (V): 5.500 0.292 0.875 0.920 -0.454 1.131
RESID 77 (T): -0.567 0.520 -0.516 0.166 1.156 0.454
RESID 78 (F): -0.734 0.247 0.152 0.993 -1.420 0.620
RESID 79 (L): -3.620 0.340 1.246 -0.213 1.549 0.039
RESID 80 (A): -5.768 -0.668 -0.012 1.806 -1.257 0.626
RESID 81 (G): 3.904 ----- 0.069 2.125 ----- 0.748
RESID 82 (D): 5.867 0.053 0.245 -1.328 0.940 0.154
RESID 83 (M): 7.445 -0.375 0.355 1.296 -1.755 0.436
RESID 84 (V): -3.041 0.295 -0.636 0.231 1.783 -0.358
RESID 85 (T): 1.628 -0.353 -2.340 -0.389 -1.274 0.288
RESID 86 (S): -0.822 1.018 -0.173 -0.178 1.993 -0.182
RESID 87 (A): -3.257 0.202 -1.206 0.717 1.121 1.516
RESID 88 (F): -2.282 0.396 -0.855 0.478 1.258 1.017
RESID 89 (L): 4.832 -0.059 -0.065 -0.108 -1.521 0.921
RESID 90 (T): 1.359 -0.705 -0.467 -0.036 -0.176 0.529
RESID 91 (V): 0.771 -0.255 -0.391 -0.793 7.799 -0.106
RESID 92 (R): 0.107 0.047 -0.036 -1.518 0.295 0.340
RESID 93 (G): 2.659 ----- -0.266 0.722 ----- 0.495
RESID 95 (L): ----- -0.279 -0.557 -1.420 1.429 -----
RESID 96 (E): 2.127 0.058 1.066 2.270 0.234 0.009
RESID 97 (H): -1.601 -0.658 0.094 0.561 0.289 -0.298
DATA CS_STAT_INFO N RMS: 3.712 ppm Count: 90 Average Difference: -0.002 +/- 3.733 ppm
DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 101 Average Difference: -0.092 +/- 0.375 ppm
DATA CS_STAT_INFO C RMS: 1.158 ppm Count: 90 Average Difference: 0.121 +/- 1.159 ppm
DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 94 Average Difference: 0.022 +/- 0.964 ppm
DATA CS_STAT_INFO CB RMS: 1.722 ppm Count: 88 Average Difference: -0.489 +/- 1.660 ppm
DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 90 Average Difference: -0.316 +/- 0.596 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 128.427 -2.327
RESID 2 (A): HA 4.374 4.374 4.438 -0.064
RESID 2 (A): C 177.500 177.500 176.458 1.042
RESID 2 (A): CA 52.400 52.400 52.666 -0.266
RESID 2 (A): CB 19.200 19.200 20.031 -0.831
RESID 2 (A): H 8.204 8.204 8.462 -0.258
RESID 3 (K): N 121.500 121.500 120.423 1.077
RESID 3 (K): HA 4.250 4.250 4.483 -0.233
RESID 3 (K): C 176.100 176.100 173.791 2.309
RESID 3 (K): CA 56.200 56.200 56.535 -0.335
RESID 3 (K): CB 32.800 32.800 33.933 -1.133
RESID 3 (K): H 8.364 8.364 7.985 0.379
RESID 4 (N): N 122.700 122.700 121.877 0.823
RESID 4 (N): HA 4.554 4.554 5.709 -1.155
RESID 4 (N): C 174.600 174.600 174.373 0.227
RESID 4 (N): CA 51.900 51.900 52.039 -0.139
RESID 4 (N): CB 38.300 38.300 40.554 -2.255
RESID 4 (N): H 8.534 8.534 8.398 0.136
RESID 5 (T): N 113.900 113.900 117.526 -3.626
RESID 5 (T): HA 4.463 4.463 4.368 0.095
RESID 5 (T): C 172.200 172.200 174.188 -1.988
RESID 5 (T): CA 60.400 60.400 62.120 -1.720
RESID 5 (T): CB 72.700 72.700 71.506 1.194
RESID 5 (T): H 8.886 8.886 8.152 0.734
RESID 6 (V): N 121.100 121.100 127.886 -6.786
RESID 6 (V): HA 3.980 3.980 3.719 0.261
RESID 6 (V): C 172.200 172.200 175.685 -3.485
RESID 6 (V): CA 62.500 62.500 64.067 -1.567
RESID 6 (V): CB 31.400 31.400 32.290 -0.890
RESID 6 (V): H 8.428 8.428 8.521 -0.093
RESID 7 (V): N 129.400 129.400 129.252 0.148
RESID 7 (V): HA 3.980 3.980 4.067 -0.087
RESID 7 (V): C 176.500 176.500 175.544 0.956
RESID 7 (V): CA 64.400 64.400 64.087 0.313
RESID 7 (V): CB 32.300 32.300 32.538 -0.238
RESID 7 (V): H 8.860 8.860 8.433 0.427
RESID 8 (R): N 120.500 120.500 118.855 1.645
RESID 8 (R): HA 4.558 4.558 4.551 0.007
RESID 8 (R): C 174.800 174.800 174.700 0.100
RESID 8 (R): CA 56.300 56.300 54.995 1.305
RESID 8 (R): CB 32.500 32.500 33.110 -0.610
RESID 8 (R): H 7.724 7.724 7.760 -0.036
RESID 9 (G): N 112.800 112.800 112.014 0.786
RESID 9 (G): C 173.300 173.300 173.450 -0.150
RESID 9 (G): CA 43.800 43.800 43.264 0.536
RESID 9 (G): H 8.727 8.727 8.137 0.590
RESID 10 (L): N 115.400 115.400 119.556 -4.156
RESID 10 (L): HA 4.460 4.460 4.451 0.009
RESID 10 (L): C 177.000 177.000 176.473 0.527
RESID 10 (L): CA 55.100 55.100 55.570 -0.470
RESID 10 (L): CB 43.500 43.500 42.574 0.926
RESID 10 (L): H 7.851 7.851 8.401 -0.550
RESID 11 (E): N 120.400 120.400 119.125 1.275
RESID 11 (E): HA 4.726 4.726 4.529 0.198
RESID 11 (E): C 175.100 175.100 174.844 0.256
RESID 11 (E): CA 54.200 54.200 54.413 -0.212
RESID 11 (E): CB 32.700 32.700 32.036 0.664
RESID 11 (E): H 8.507 8.507 8.424 0.083
RESID 12 (N): N 118.600 118.600 117.771 0.829
RESID 12 (N): HA 5.113 5.113 4.934 0.179
RESID 12 (N): C 176.100 176.100 175.465 0.635
RESID 12 (N): CA 53.800 53.800 53.216 0.584
RESID 12 (N): CB 38.700 38.700 38.737 -0.037
RESID 12 (N): H 8.770 8.770 8.451 0.319
RESID 13 (V): N 120.300 120.300 122.162 -1.862
RESID 13 (V): HA 4.253 4.253 4.218 0.035
RESID 13 (V): C 174.200 174.200 174.564 -0.364
RESID 13 (V): CA 62.200 62.200 61.549 0.651
RESID 13 (V): CB 36.200 36.200 35.001 1.199
RESID 13 (V): H 8.583 8.583 8.025 0.558
RESID 14 (E): N 128.100 128.100 127.289 0.811
RESID 14 (E): HA 5.250 5.250 5.152 0.098
RESID 14 (E): C 174.700 174.700 175.085 -0.385
RESID 14 (E): CA 54.900 54.900 55.163 -0.263
RESID 14 (E): CB 30.700 30.700 32.136 -1.436
RESID 14 (E): H 8.545 8.545 8.623 -0.078
RESID 15 (A): N 128.800 128.800 129.043 -0.243
RESID 15 (A): HA 4.760 4.760 4.721 0.039
RESID 15 (A): C 175.100 175.100 175.178 -0.078
RESID 15 (A): CA 49.700 49.700 51.645 -1.944
RESID 15 (A): CB 23.500 23.500 21.916 1.585
RESID 15 (A): H 9.050 9.050 8.495 0.555
RESID 16 (L): N 121.300 121.300 123.020 -1.720
RESID 16 (L): HA 4.710 4.710 4.338 0.372
RESID 16 (L): C 176.600 176.600 176.521 0.079
RESID 16 (L): CA 53.300 53.300 54.416 -1.116
RESID 16 (L): CB 44.000 44.000 43.732 0.268
RESID 16 (L): H 8.530 8.530 8.515 0.015
RESID 17 (E): N 121.300 121.300 121.303 -0.003
RESID 17 (E): HA 4.260 4.260 4.097 0.163
RESID 17 (E): C 176.700 176.700 177.361 -0.661
RESID 17 (E): CA 57.900 57.900 57.913 -0.013
RESID 17 (E): CB 29.800 29.800 30.166 -0.366
RESID 17 (E): H 8.040 8.040 8.120 -0.080
RESID 18 (G): N 116.500 116.500 113.142 3.358
RESID 18 (G): C 174.900 174.900 174.356 0.544
RESID 18 (G): CA 44.900 44.900 45.370 -0.469
RESID 18 (G): H 9.925 9.925 8.411 1.514
RESID 19 (G): N 116.500 116.500 107.432 9.068
RESID 19 (G): C 171.000 171.000 172.470 -1.470
RESID 19 (G): CA 43.600 43.600 43.520 0.080
RESID 19 (G): H 8.669 8.669 7.651 1.018
RESID 20 (E): N 113.700 113.700 119.118 -5.418
RESID 20 (E): HA 5.336 5.336 4.480 0.856
RESID 20 (E): C 175.600 175.600 174.683 0.917
RESID 20 (E): CA 53.500 53.500 54.788 -1.288
RESID 20 (E): CB 33.600 33.600 31.911 1.689
RESID 20 (E): H 7.760 7.760 8.387 -0.627
RESID 21 (A): N 120.400 120.400 125.947 -5.547
RESID 21 (A): HA 4.491 4.491 4.617 -0.126
RESID 21 (A): C 173.400 173.400 174.992 -1.592
RESID 21 (A): CA 51.100 51.100 51.394 -0.294
RESID 21 (A): CB 25.000 25.000 21.652 3.348
RESID 21 (A): H 8.846 8.846 8.210 0.636
RESID 22 (L): N 123.800 123.800 120.111 3.689
RESID 22 (L): HA 5.236 5.236 5.014 0.222
RESID 22 (L): C 175.000 175.000 176.088 -1.088
RESID 22 (L): CA 53.800 53.800 54.443 -0.643
RESID 22 (L): CB 45.000 45.000 44.758 0.242
RESID 22 (L): H 7.974 7.974 8.131 -0.157
RESID 23 (F): N 124.700 124.700 124.068 0.632
RESID 23 (F): HA 5.430 5.430 4.823 0.607
RESID 23 (F): C 173.200 173.200 175.403 -2.203
RESID 23 (F): CA 57.400 57.400 57.196 0.204
RESID 23 (F): CB 42.600 42.600 40.656 1.944
RESID 23 (F): H 9.272 9.272 8.329 0.943
RESID 24 (E): N 121.500 121.500 125.860 -4.360
RESID 24 (E): HA 5.780 5.780 4.983 0.797
RESID 24 (E): C 175.400 175.400 175.497 -0.097
RESID 24 (E): CA 54.800 54.800 55.464 -0.664
RESID 24 (E): CB 34.300 34.300 31.063 3.237
RESID 24 (E): H 8.612 8.612 8.728 -0.116
RESID 25 (C): N 119.800 119.800 125.624 -5.824
RESID 25 (C): HA 5.035 5.035 4.721 0.314
RESID 25 (C): C 172.400 172.400 173.020 -0.620
RESID 25 (C): CA 55.700 55.700 57.056 -1.356
RESID 25 (C): CB 30.900 30.900 30.247 0.653
RESID 25 (C): H 9.201 9.201 8.203 0.998
RESID 26 (Q): N 121.800 121.800 125.203 -3.403
RESID 26 (Q): HA 5.418 5.418 5.181 0.237
RESID 26 (Q): C 174.700 174.700 174.940 -0.240
RESID 26 (Q): CA 54.000 54.000 54.339 -0.339
RESID 26 (Q): CB 32.300 32.300 32.296 0.004
RESID 26 (Q): H 8.705 8.705 8.164 0.541
RESID 27 (L): N 127.800 127.800 116.819 10.981
RESID 27 (L): HA 5.200 5.200 4.977 0.223
RESID 27 (L): C 176.300 176.300 175.099 1.201
RESID 27 (L): CA 53.100 53.100 53.781 -0.681
RESID 27 (L): CB 43.900 43.900 44.482 -0.582
RESID 27 (L): H 9.326 9.326 8.032 1.294
RESID 28 (S): N 113.100 113.100 115.515 -2.415
RESID 28 (S): HA 4.276 4.276 4.720 -0.444
RESID 28 (S): C 176.300 176.300 173.258 3.042
RESID 28 (S): CA 60.100 60.100 56.969 3.131
RESID 28 (S): CB 63.500 63.500 63.129 0.371
RESID 28 (S): H 8.834 8.834 8.216 0.618
RESID 29 (Q): N 121.400 121.400 125.945 -4.545
RESID 29 (Q): HA 5.403 5.403 5.019 0.384
RESID 29 (Q): C 172.800 172.800 173.915 -1.115
RESID 29 (Q): CA 52.300 52.300 54.296 -1.996
RESID 29 (Q): CB 29.100 29.100 30.977 -1.877
RESID 29 (Q): H 8.671 8.671 8.513 0.158
RESID 30 (P): HA 3.870 3.870 4.743 -0.873
RESID 30 (P): CA 63.600 63.600 62.962 0.638
RESID 30 (P): CB 32.400 32.400 30.785 1.615
RESID 31 (E): N 121.500 121.500 120.198 1.302
RESID 31 (E): HA 4.456 4.456 4.577 -0.121
RESID 31 (E): C 174.000 174.000 174.642 -0.642
RESID 31 (E): CA 55.600 55.600 55.526 0.073
RESID 31 (E): CB 32.400 32.400 33.668 -1.268
RESID 31 (E): H 7.745 7.745 8.341 -0.596
RESID 32 (V): N 114.400 114.400 118.766 -4.366
RESID 32 (V): HA 4.092 4.092 5.017 -0.925
RESID 32 (V): C 175.700 175.700 174.211 1.489
RESID 32 (V): CA 60.100 60.100 61.392 -1.292
RESID 32 (V): CB 32.400 32.400 33.678 -1.278
RESID 32 (V): H 8.135 8.135 8.424 -0.289
RESID 33 (A): N 125.700 125.700 130.345 -4.645
RESID 33 (A): HA 4.850 4.850 4.399 0.451
RESID 33 (A): C 177.800 177.800 176.355 1.445
RESID 33 (A): CA 53.700 53.700 52.423 1.277
RESID 33 (A): CB 22.300 22.300 20.307 1.993
RESID 33 (A): H 8.727 8.727 8.628 0.099
RESID 34 (A): N 123.100 123.100 121.717 1.383
RESID 34 (A): HA 4.260 4.260 4.235 0.025
RESID 34 (A): C 176.500 176.500 174.628 1.872
RESID 34 (A): CA 51.900 51.900 51.800 0.100
RESID 34 (A): CB 19.300 19.300 19.909 -0.609
RESID 34 (A): H 8.244 8.244 7.343 0.901
RESID 35 (H): HA 4.560 4.560 5.088 -0.528
RESID 35 (H): CA 55.700 55.700 55.026 0.673
RESID 35 (H): CB 32.000 32.000 32.447 -0.446
RESID 36 (T): N 117.700 117.700 121.163 -3.463
RESID 36 (T): HA 4.221 4.221 4.736 -0.515
RESID 36 (T): C 170.500 170.500 173.053 -2.553
RESID 36 (T): CA 62.000 62.000 61.772 0.229
RESID 36 (T): CB 72.600 72.600 70.194 2.406
RESID 36 (T): H 8.244 8.244 8.351 -0.107
RESID 37 (W): N 124.900 124.900 129.077 -4.177
RESID 37 (W): HA 5.465 5.465 5.169 0.296
RESID 37 (W): C 176.000 176.000 174.122 1.878
RESID 37 (W): CA 55.700 55.700 55.474 0.226
RESID 37 (W): CB 31.500 31.500 32.106 -0.606
RESID 37 (W): H 8.729 8.729 8.950 -0.221
RESID 38 (L): N 120.900 120.900 125.256 -4.356
RESID 38 (L): HA 4.420 4.420 4.882 -0.462
RESID 38 (L): C 176.000 176.000 175.236 0.764
RESID 38 (L): CA 54.000 54.000 55.342 -1.342
RESID 38 (L): CB 45.800 45.800 43.057 2.743
RESID 38 (L): H 9.631 9.631 8.416 1.215
RESID 39 (L): N 120.200 120.200 120.595 -0.395
RESID 39 (L): HA 4.960 4.960 4.735 0.225
RESID 39 (L): C 178.000 178.000 177.462 0.538
RESID 39 (L): CA 53.400 53.400 54.621 -1.221
RESID 39 (L): CB 39.600 39.600 41.712 -2.112
RESID 39 (L): H 8.465 8.465 8.208 0.257
RESID 40 (D): N 126.400 126.400 119.167 7.233
RESID 40 (D): HA 4.190 4.190 4.439 -0.249
RESID 40 (D): C 175.200 175.200 177.294 -2.094
RESID 40 (D): CA 57.100 57.100 54.644 2.456
RESID 40 (D): CB 39.400 39.400 41.494 -2.094
RESID 40 (D): H 9.825 9.825 8.120 1.705
RESID 41 (D): N 125.700 125.700 122.468 3.232
RESID 41 (D): HA 4.480 4.480 4.616 -0.136
RESID 41 (D): H 7.359 7.359 8.681 -1.322
RESID 42 (E): N 122.700 122.700 118.728 3.972
RESID 42 (E): HA 4.939 4.939 4.711 0.228
RESID 42 (E): C 173.900 173.900 174.037 -0.137
RESID 42 (E): CA 52.900 52.900 53.224 -0.323
RESID 42 (E): CB 31.300 31.300 32.486 -1.186
RESID 42 (E): H 8.107 8.107 8.289 -0.182
RESID 43 (P): HA 5.000 5.000 4.488 0.512
RESID 43 (P): CA 62.700 62.700 62.692 0.008
RESID 43 (P): CB 32.000 32.000 32.273 -0.273
RESID 44 (V): N 122.800 122.800 124.236 -1.436
RESID 44 (V): HA 4.161 4.161 3.990 0.171
RESID 44 (V): C 173.700 173.700 174.288 -0.588
RESID 44 (V): CA 61.300 61.300 61.179 0.120
RESID 44 (V): CB 33.600 33.600 30.392 3.208
RESID 44 (V): H 8.416 8.416 7.827 0.589
RESID 45 (R): N 124.800 124.800 127.057 -2.257
RESID 45 (R): HA 4.884 4.884 4.415 0.469
RESID 45 (R): C 174.200 174.200 175.579 -1.379
RESID 45 (R): CA 54.000 54.000 56.896 -2.896
RESID 45 (R): CB 31.500 31.500 31.685 -0.185
RESID 45 (R): H 8.141 8.141 7.928 0.213
RESID 46 (T): N 118.400 118.400 113.035 5.365
RESID 46 (T): HA 4.230 4.230 4.049 0.181
RESID 46 (T): C 174.400 174.400 173.732 0.668
RESID 46 (T): CA 64.200 64.200 64.351 -0.151
RESID 46 (T): CB 69.200 69.200 67.775 1.425
RESID 46 (T): H 8.621 8.621 8.009 0.612
RESID 47 (S): N 121.800 121.800 115.729 6.071
RESID 47 (S): HA 4.753 4.753 4.700 0.053
RESID 47 (S): C 174.800 174.800 174.863 -0.063
RESID 47 (S): CA 58.300 58.300 57.698 0.602
RESID 47 (S): CB 64.600 64.600 63.540 1.060
RESID 47 (S): H 9.390 9.390 7.945 1.445
RESID 48 (E): N 119.900 119.900 120.788 -0.888
RESID 48 (E): HA 4.090 4.090 4.061 0.029
RESID 48 (E): C 176.800 176.800 177.383 -0.583
RESID 48 (E): CA 59.700 59.700 59.651 0.049
RESID 48 (E): CB 29.100 29.100 29.545 -0.445
RESID 48 (E): H 9.136 9.136 8.723 0.413
RESID 49 (N): N 113.000 113.000 116.080 -3.080
RESID 49 (N): HA 4.890 4.890 4.524 0.366
RESID 49 (N): C 173.800 173.800 173.830 -0.030
RESID 49 (N): CA 52.700 52.700 53.876 -1.176
RESID 49 (N): CB 39.600 39.600 38.043 1.557
RESID 49 (N): H 8.223 8.223 8.203 0.020
RESID 50 (A): N 123.500 123.500 117.205 6.295
RESID 50 (A): HA 5.385 5.385 4.562 0.823
RESID 50 (A): C 175.000 175.000 175.298 -0.298
RESID 50 (A): CA 52.000 52.000 52.156 -0.156
RESID 50 (A): CB 21.700 21.700 21.010 0.690
RESID 50 (A): H 7.446 7.446 7.560 -0.114
RESID 51 (E): N 122.200 122.200 123.136 -0.936
RESID 51 (E): HA 4.630 4.630 4.561 0.069
RESID 51 (E): C 174.000 174.000 174.288 -0.288
RESID 51 (E): CA 55.300 55.300 56.041 -0.741
RESID 51 (E): CB 33.100 33.100 33.532 -0.432
RESID 51 (E): H 9.148 9.148 8.198 0.950
RESID 52 (V): N 124.100 124.100 124.813 -0.713
RESID 52 (V): HA 4.560 4.560 4.257 0.303
RESID 52 (V): C 176.000 176.000 175.041 0.959
RESID 52 (V): CA 61.400 61.400 61.657 -0.257
RESID 52 (V): CB 33.300 33.300 32.905 0.395
RESID 52 (V): H 7.990 7.990 8.397 -0.407
RESID 53 (V): N 123.600 123.600 122.407 1.193
RESID 53 (V): HA 4.560 4.560 4.587 -0.027
RESID 53 (V): C 174.700 174.700 173.639 1.061
RESID 53 (V): CA 60.300 60.300 60.525 -0.225
RESID 53 (V): CB 36.800 36.800 35.702 1.099
RESID 53 (V): H 8.972 8.972 8.228 0.744
RESID 54 (F): N 119.000 119.000 126.403 -7.403
RESID 54 (F): HA 5.238 5.238 4.838 0.400
RESID 54 (F): C 173.200 173.200 175.105 -1.905
RESID 54 (F): CA 55.900 55.900 57.011 -1.111
RESID 54 (F): CB 40.900 40.900 40.639 0.261
RESID 54 (F): H 7.507 7.507 8.473 -0.966
RESID 55 (F): N 117.400 117.400 120.996 -3.596
RESID 55 (F): HA 5.008 5.008 4.757 0.251
RESID 55 (F): C 176.600 176.600 175.043 1.557
RESID 55 (F): CA 56.800 56.800 57.227 -0.427
RESID 55 (F): CB 43.800 43.800 42.892 0.908
RESID 55 (F): H 9.279 9.279 7.837 1.442
RESID 56 (E): N 120.300 120.300 121.932 -1.632
RESID 56 (E): HA 3.959 3.959 3.960 -0.001
RESID 56 (E): C 177.300 177.300 175.912 1.388
RESID 56 (E): CA 56.000 56.000 57.578 -1.578
RESID 56 (E): CB 27.400 27.400 28.497 -1.097
RESID 56 (E): H 9.731 9.731 9.098 0.633
RESID 57 (N): N 111.600 111.600 113.557 -1.957
RESID 57 (N): HA 4.296 4.296 4.511 -0.215
RESID 57 (N): C 173.300 173.300 175.796 -2.496
RESID 57 (N): CA 54.300 54.300 53.557 0.743
RESID 57 (N): CB 37.600 37.600 37.159 0.441
RESID 57 (N): H 9.146 9.146 8.578 0.568
RESID 58 (G): N 103.500 103.500 102.710 0.790
RESID 58 (G): CA 45.000 45.000 45.493 -0.493
RESID 58 (G): H 7.356 7.356 8.182 -0.826
RESID 59 (L): N 119.800 119.800 121.369 -1.569
RESID 59 (L): HA 4.299 4.299 4.067 0.232
RESID 59 (L): C 175.600 175.600 175.740 -0.140
RESID 59 (L): CA 56.600 56.600 56.345 0.255
RESID 59 (L): CB 43.500 43.500 42.872 0.628
RESID 59 (L): H 7.341 7.341 7.227 0.114
RESID 60 (R): N 116.700 116.700 117.107 -0.407
RESID 60 (R): HA 5.211 5.211 4.489 0.722
RESID 60 (R): C 173.700 173.700 174.412 -0.712
RESID 60 (R): CA 54.800 54.800 54.973 -0.173
RESID 60 (R): CB 33.900 33.900 30.753 3.147
RESID 60 (R): H 7.188 7.188 7.154 0.034
RESID 61 (H): N 126.500 126.500 123.346 3.154
RESID 61 (H): HA 4.840 4.840 4.534 0.306
RESID 61 (H): C 173.600 173.600 174.489 -0.889
RESID 61 (H): CA 56.800 56.800 56.668 0.132
RESID 61 (H): CB 35.900 35.900 30.893 5.006
RESID 61 (H): H 8.824 8.824 7.843 0.981
RESID 62 (L): N 124.100 124.100 124.733 -0.633
RESID 62 (L): HA 5.630 5.630 4.641 0.989
RESID 62 (L): C 173.200 173.200 174.965 -1.765
RESID 62 (L): CA 55.000 55.000 54.078 0.922
RESID 62 (L): CB 47.000 47.000 44.163 2.837
RESID 62 (L): H 9.040 9.040 8.480 0.560
RESID 63 (L): N 124.200 124.200 126.288 -2.088
RESID 63 (L): HA 4.521 4.521 4.733 -0.212
RESID 63 (L): C 173.600 173.600 174.985 -1.385
RESID 63 (L): CA 52.800 52.800 53.634 -0.834
RESID 63 (L): CB 42.700 42.700 43.570 -0.870
RESID 63 (L): H 8.350 8.350 7.994 0.356
RESID 64 (L): N 128.100 128.100 127.488 0.612
RESID 64 (L): HA 5.200 5.200 4.766 0.434
RESID 64 (L): C 175.400 175.400 176.224 -0.824
RESID 64 (L): CA 53.500 53.500 54.207 -0.707
RESID 64 (L): CB 44.700 44.700 42.753 1.947
RESID 64 (L): H 8.765 8.765 7.854 0.911
RESID 65 (L): N 125.700 125.700 119.389 6.311
RESID 65 (L): HA 5.110 5.110 4.772 0.338
RESID 65 (L): C 175.900 175.900 175.964 -0.064
RESID 65 (L): CA 53.100 53.100 54.180 -1.080
RESID 65 (L): CB 45.100 45.100 45.989 -0.889
RESID 65 (L): H 9.023 9.023 8.013 1.010
RESID 66 (K): N 118.000 118.000 119.090 -1.090
RESID 66 (K): HA 4.777 4.777 4.568 0.209
RESID 66 (K): C 174.700 174.700 175.275 -0.575
RESID 66 (K): CA 54.700 54.700 55.295 -0.595
RESID 66 (K): CB 36.700 36.700 35.904 0.796
RESID 66 (K): H 8.175 8.175 8.642 -0.467
RESID 67 (N): N 115.900 115.900 117.028 -1.128
RESID 67 (N): HA 4.006 4.006 4.341 -0.335
RESID 67 (N): C 176.200 176.200 175.013 1.187
RESID 67 (N): CA 53.900 53.900 54.023 -0.123
RESID 67 (N): CB 36.700 36.700 37.020 -0.320
RESID 67 (N): H 8.667 8.667 8.701 -0.034
RESID 68 (L): N 115.500 115.500 120.455 -4.955
RESID 68 (L): HA 4.020 4.020 4.160 -0.140
RESID 68 (L): C 177.700 177.700 176.638 1.062
RESID 68 (L): CA 56.400 56.400 55.619 0.781
RESID 68 (L): CB 43.700 43.700 40.674 3.026
RESID 68 (L): H 7.794 7.794 7.521 0.273
RESID 69 (R): N 122.400 122.400 124.199 -1.799
RESID 69 (R): HA 4.790 4.790 4.747 0.043
RESID 69 (R): C 175.100 175.100 175.224 -0.124
RESID 69 (R): CA 53.100 53.100 53.647 -0.547
RESID 69 (R): CB 30.500 30.500 29.456 1.044
RESID 69 (R): H 9.456 9.456 7.896 1.560
RESID 70 (P): HA 4.173 4.173 4.340 -0.167
RESID 70 (P): C 178.300 178.300 179.062 -0.762
RESID 70 (P): CA 66.000 66.000 65.481 0.519
RESID 70 (P): CB 31.600 31.600 32.051 -0.451
RESID 71 (Q): N 114.200 114.200 118.134 -3.934
RESID 71 (Q): HA 4.263 4.263 4.028 0.235
RESID 71 (Q): C 175.400 175.400 177.461 -2.061
RESID 71 (Q): CA 57.400 57.400 58.609 -1.209
RESID 71 (Q): CB 28.000 28.000 28.051 -0.051
RESID 71 (Q): H 8.810 8.810 8.346 0.464
RESID 72 (D): N 120.500 120.500 118.775 1.725
RESID 72 (D): HA 5.012 5.012 4.452 0.560
RESID 72 (D): C 175.300 175.300 176.772 -1.472
RESID 72 (D): CA 55.500 55.500 55.415 0.085
RESID 72 (D): CB 41.500 41.500 40.556 0.944
RESID 72 (D): H 8.354 8.354 8.149 0.205
RESID 73 (S): N 114.500 114.500 117.338 -2.838
RESID 73 (S): HA 4.842 4.842 4.238 0.604
RESID 73 (S): C 175.400 175.400 173.814 1.586
RESID 73 (S): CA 60.900 60.900 60.242 0.658
RESID 73 (S): CB 64.000 64.000 62.938 1.062
RESID 73 (S): H 7.385 7.385 7.918 -0.533
RESID 74 (C): N 119.400 119.400 119.319 0.081
RESID 74 (C): HA 4.984 4.984 4.752 0.232
RESID 74 (C): C 172.000 172.000 173.088 -1.088
RESID 74 (C): CA 57.100 57.100 55.797 1.303
RESID 74 (C): CB 29.600 29.600 29.893 -0.293
RESID 74 (C): H 8.633 8.633 7.985 0.648
RESID 75 (R): N 122.700 122.700 121.746 0.954
RESID 75 (R): HA 4.264 4.264 4.274 -0.011
RESID 75 (R): C 175.700 175.700 175.170 0.530
RESID 75 (R): CA 56.100 56.100 56.461 -0.361
RESID 75 (R): CB 30.300 30.300 30.900 -0.600
RESID 75 (R): H 7.987 7.987 8.482 -0.495
RESID 76 (V): N 132.600 132.600 127.566 5.034
RESID 76 (V): HA 4.650 4.650 4.258 0.392
RESID 76 (V): C 175.000 175.000 174.286 0.714
RESID 76 (V): CA 61.900 61.900 60.980 0.920
RESID 76 (V): CB 33.600 33.600 32.184 1.416
RESID 76 (V): H 9.191 9.191 8.027 1.164
RESID 77 (T): N 122.300 122.300 123.788 -1.488
RESID 77 (T): HA 4.980 4.980 4.597 0.383
RESID 77 (T): C 171.700 171.700 172.487 -0.787
RESID 77 (T): CA 61.600 61.600 61.631 -0.031
RESID 77 (T): CB 72.300 72.300 71.072 1.228
RESID 77 (T): H 8.962 8.962 8.701 0.261
RESID 78 (F): N 127.400 127.400 128.085 -0.685
RESID 78 (F): HA 4.490 4.490 4.567 -0.077
RESID 78 (F): C 172.200 172.200 172.166 0.034
RESID 78 (F): CA 56.800 56.800 56.020 0.780
RESID 78 (F): CB 40.400 40.400 41.953 -1.553
RESID 78 (F): H 8.905 8.905 8.442 0.463
RESID 79 (L): N 126.800 126.800 129.093 -2.293
RESID 79 (L): HA 4.814 4.814 4.407 0.407
RESID 79 (L): C 174.800 174.800 173.590 1.210
RESID 79 (L): CA 53.000 53.000 53.336 -0.336
RESID 79 (L): CB 46.100 46.100 44.204 1.896
RESID 79 (L): H 7.906 7.906 7.949 -0.043
RESID 80 (A): N 122.500 122.500 128.150 -5.650
RESID 80 (A): HA 4.108 4.108 4.646 -0.538
RESID 80 (A): C 176.900 176.900 177.218 -0.318
RESID 80 (A): CA 51.600 51.600 49.805 1.795
RESID 80 (A): CB 19.800 19.800 18.834 0.966
RESID 80 (A): H 7.921 7.921 7.354 0.567
RESID 81 (G): N 115.800 115.800 113.283 2.517
RESID 81 (G): C 174.500 174.500 174.610 -0.110
RESID 81 (G): CA 47.300 47.300 45.443 1.857
RESID 81 (G): H 8.849 8.849 7.899 0.950
RESID 82 (D): N 126.400 126.400 120.852 5.548
RESID 82 (D): HA 4.450 4.450 4.355 0.095
RESID 82 (D): C 175.700 175.700 176.494 -0.794
RESID 82 (D): CA 54.200 54.200 56.180 -1.980
RESID 82 (D): CB 40.800 40.800 40.734 0.066
RESID 82 (D): H 8.657 8.657 8.559 0.098
RESID 83 (M): N 121.900 121.900 118.833 3.067
RESID 83 (M): HA 4.405 4.405 4.574 -0.169
RESID 83 (M): C 174.400 174.400 174.256 0.144
RESID 83 (M): CA 55.700 55.700 55.097 0.603
RESID 83 (M): CB 34.100 34.100 33.726 0.374
RESID 83 (M): H 8.087 8.087 7.508 0.579
RESID 84 (V): N 121.700 121.700 119.479 2.221
RESID 84 (V): HA 5.010 5.010 4.673 0.337
RESID 84 (V): C 174.500 174.500 175.240 -0.740
RESID 84 (V): CA 60.400 60.400 59.922 0.478
RESID 84 (V): CB 35.300 35.300 34.338 0.962
RESID 84 (V): H 8.113 8.113 8.326 -0.213
RESID 85 (T): N 122.800 122.800 118.124 4.676
RESID 85 (T): HA 4.361 4.361 4.687 -0.326
RESID 85 (T): C 170.800 170.800 173.325 -2.525
RESID 85 (T): CA 60.600 60.600 60.721 -0.121
RESID 85 (T): CB 69.300 69.300 71.086 -1.786
RESID 85 (T): H 8.728 8.728 8.422 0.306
RESID 86 (S): N 121.300 121.300 121.581 -0.281
RESID 86 (S): HA 5.853 5.853 5.025 0.828
RESID 86 (S): C 172.400 172.400 172.915 -0.515
RESID 86 (S): CA 56.900 56.900 57.749 -0.849
RESID 86 (S): CB 67.200 67.200 66.655 0.545
RESID 86 (S): H 8.229 8.229 8.452 -0.223
RESID 87 (A): N 124.800 124.800 126.181 -1.381
RESID 87 (A): HA 4.530 4.530 4.526 0.004
RESID 87 (A): C 174.100 174.100 174.851 -0.751
RESID 87 (A): CA 51.700 51.700 51.309 0.391
RESID 87 (A): CB 22.500 22.500 21.678 0.822
RESID 87 (A): H 9.240 9.240 8.131 1.109
RESID 88 (F): N 116.500 116.500 117.509 -1.009
RESID 88 (F): HA 5.170 5.170 4.544 0.626
RESID 88 (F): C 174.700 174.700 175.381 -0.681
RESID 88 (F): CA 58.500 58.500 58.342 0.158
RESID 88 (F): CB 41.800 41.800 40.203 1.597
RESID 88 (F): H 8.878 8.878 8.322 0.556
RESID 89 (L): N 124.700 124.700 120.602 4.098
RESID 89 (L): HA 5.449 5.449 4.994 0.455
RESID 89 (L): C 176.100 176.100 175.881 0.219
RESID 89 (L): CA 53.700 53.700 54.118 -0.418
RESID 89 (L): CB 44.600 44.600 46.005 -1.405
RESID 89 (L): H 9.306 9.306 8.442 0.864
RESID 90 (T): N 124.000 124.000 118.033 5.967
RESID 90 (T): HA 4.053 4.053 4.714 -0.661
RESID 90 (T): C 172.300 172.300 173.017 -0.717
RESID 90 (T): CA 61.900 61.900 61.294 0.606
RESID 90 (T): CB 70.700 70.700 71.033 -0.333
RESID 90 (T): H 8.993 8.993 8.575 0.418
RESID 91 (V): N 126.500 126.500 125.096 1.404
RESID 91 (V): HA 4.500 4.500 5.015 -0.515
RESID 91 (V): C 175.300 175.300 175.293 0.007
RESID 91 (V): CA 60.200 60.200 60.801 -0.601
RESID 91 (V): CB 42.500 42.500 35.341 7.159
RESID 91 (V): H 8.553 8.553 8.168 0.385
RESID 92 (R): N 127.000 127.000 128.134 -1.134
RESID 92 (R): HA 4.440 4.440 4.676 -0.236
RESID 92 (R): C 175.800 175.800 174.824 0.976
RESID 92 (R): CA 54.900 54.900 55.355 -0.455
RESID 92 (R): CB 31.900 31.900 31.711 0.189
RESID 92 (R): H 8.712 8.712 8.194 0.518
RESID 93 (G): N 110.400 110.400 109.735 0.665
RESID 93 (G): C 173.600 173.600 173.795 -0.195
RESID 93 (G): CA 44.900 44.900 45.282 -0.382
RESID 93 (G): H 8.665 8.665 8.314 0.351
RESID 95 (L): HA 3.998 3.998 4.580 -0.582
RESID 95 (L): C 176.600 176.600 176.627 -0.027
RESID 95 (L): CA 53.500 53.500 53.571 -0.071
RESID 95 (L): CB 44.000 44.000 42.520 1.480
RESID 96 (E): N 121.300 121.300 125.149 -3.849
RESID 96 (E): HA 4.263 4.263 4.355 -0.092
RESID 96 (E): C 176.700 176.700 175.930 0.770
RESID 96 (E): CA 57.900 57.900 56.837 1.063
RESID 96 (E): CB 29.800 29.800 30.070 -0.270
RESID 96 (E): H 8.040 8.040 8.719 -0.679
RESID 97 (H): N 119.900 119.900 123.394 -3.494
RESID 97 (H): HA 4.033 4.033 5.036 -1.003
RESID 97 (H): C 175.300 175.300 174.101 1.199
RESID 97 (H): CA 56.700 56.700 57.288 -0.588
RESID 97 (H): CB 31.100 31.100 30.922 0.178
RESID 97 (H): H 8.127 8.127 8.860 -0.733
N HA C CA CB H
RESID 3 (K): 1.077 -0.233 2.309 -0.335 -1.133 0.379
RESID 4 (N): 0.823 -1.155 0.227 -0.139 -2.255 0.136
RESID 5 (T): -3.626 0.095 -1.988 -1.720 1.194 0.734
RESID 6 (V): -6.786 0.261 -3.485 -1.567 -0.890 -0.093
RESID 7 (V): 0.148 -0.087 0.956 0.313 -0.238 0.427
RESID 8 (R): 1.645 0.007 0.100 1.305 -0.610 -0.036
RESID 9 (G): 0.786 ----- -0.150 0.536 ----- 0.590
RESID 10 (L): -4.156 0.009 0.527 -0.470 0.926 -0.550
RESID 11 (E): 1.275 0.198 0.256 -0.212 0.664 0.083
RESID 12 (N): 0.829 0.179 0.635 0.584 -0.037 0.319
RESID 13 (V): -1.862 0.035 -0.364 0.651 1.199 0.558
RESID 14 (E): 0.811 0.098 -0.385 -0.263 -1.436 -0.078
RESID 15 (A): -0.243 0.039 -0.078 -1.944 1.585 0.555
RESID 16 (L): -1.720 0.372 0.079 -1.116 0.268 0.015
RESID 17 (E): -0.003 0.163 -0.661 -0.013 -0.366 -0.080
RESID 18 (G): 3.358 ----- 0.544 -0.469 ----- 1.514
RESID 19 (G): 9.068 ----- -1.470 0.080 ----- 1.018
RESID 20 (E): -5.418 0.856 0.917 -1.288 1.689 -0.627
RESID 21 (A): -5.547 -0.126 -1.592 -0.294 3.348 0.636
RESID 22 (L): 3.689 0.222 -1.088 -0.643 0.242 -0.157
RESID 23 (F): 0.632 0.607 -2.203 0.204 1.944 0.943
RESID 24 (E): -4.360 0.797 -0.097 -0.664 3.237 -0.116
RESID 25 (C): -5.824 0.314 -0.620 -1.356 0.653 0.998
RESID 26 (Q): -3.403 0.237 -0.240 -0.339 0.004 0.541
RESID 27 (L): 10.981 0.223 1.201 -0.681 -0.582 1.294
RESID 28 (S): -2.415 -0.444 3.042 3.131 0.371 0.618
RESID 29 (Q): -4.545 0.384 -1.115 -1.996 -1.877 0.158
RESID 30 (P): ----- -0.873 ----- 0.638 1.615 -----
RESID 31 (E): 1.302 -0.121 -0.642 0.073 -1.268 -0.596
RESID 32 (V): -4.366 -0.925 1.489 -1.292 -1.278 -0.289
RESID 33 (A): -4.645 0.451 1.445 1.277 1.993 0.099
RESID 34 (A): 1.383 0.025 1.872 0.100 -0.609 0.901
RESID 35 (H): ----- -0.528 ----- 0.673 -0.446 -----
RESID 36 (T): -3.463 -0.515 -2.553 0.229 2.406 -0.107
RESID 37 (W): -4.177 0.296 1.878 0.226 -0.606 -0.221
RESID 38 (L): -4.356 -0.462 0.764 -1.342 2.743 1.215
RESID 39 (L): -0.395 0.225 0.538 -1.221 -2.112 0.257
RESID 40 (D): 7.233 -0.249 -2.094 2.456 -2.094 1.705
RESID 41 (D): 3.232 -0.136 ----- ----- ----- -1.322
RESID 42 (E): 3.972 0.228 -0.137 -0.323 -1.186 -0.182
RESID 43 (P): ----- 0.512 ----- 0.008 -0.273 -----
RESID 44 (V): -1.436 0.171 -0.588 0.120 3.208 0.589
RESID 45 (R): -2.257 0.469 -1.379 -2.896 -0.185 0.213
RESID 46 (T): 5.365 0.181 0.668 -0.151 1.425 0.612
RESID 47 (S): 6.071 0.053 -0.063 0.602 1.060 1.445
RESID 48 (E): -0.888 0.029 -0.583 0.049 -0.445 0.413
RESID 49 (N): -3.080 0.366 -0.030 -1.176 1.557 0.020
RESID 50 (A): 6.295 0.823 -0.298 -0.156 0.690 -0.114
RESID 51 (E): -0.936 0.069 -0.288 -0.741 -0.432 0.950
RESID 52 (V): -0.713 0.303 0.959 -0.257 0.395 -0.407
RESID 53 (V): 1.193 -0.027 1.061 -0.225 1.099 0.744
RESID 54 (F): -7.403 0.400 -1.905 -1.111 0.261 -0.966
RESID 55 (F): -3.596 0.251 1.557 -0.427 0.908 1.442
RESID 56 (E): -1.632 -0.001 1.388 -1.578 -1.097 0.633
RESID 57 (N): -1.957 -0.215 -2.496 0.743 0.441 0.568
RESID 58 (G): 0.790 ----- ----- -0.493 ----- -0.826
RESID 59 (L): -1.569 0.232 -0.140 0.255 0.628 0.114
RESID 60 (R): -0.407 0.722 -0.712 -0.173 3.147 0.034
RESID 61 (H): 3.154 0.306 -0.889 0.132 5.006 0.981
RESID 62 (L): -0.633 0.989 -1.765 0.922 2.837 0.560
RESID 63 (L): -2.088 -0.212 -1.385 -0.834 -0.870 0.356
RESID 64 (L): 0.612 0.434 -0.824 -0.707 1.947 0.911
RESID 65 (L): 6.311 0.338 -0.064 -1.080 -0.889 1.010
RESID 66 (K): -1.090 0.209 -0.575 -0.595 0.796 -0.467
RESID 67 (N): -1.128 -0.335 1.187 -0.123 -0.320 -0.034
RESID 68 (L): -4.955 -0.140 1.062 0.781 3.026 0.273
RESID 69 (R): -1.799 0.043 -0.124 -0.547 1.044 1.560
RESID 70 (P): ----- -0.167 -0.762 0.519 -0.451 -----
RESID 71 (Q): -3.934 0.235 -2.061 -1.209 -0.051 0.464
RESID 72 (D): 1.725 0.560 -1.472 0.085 0.944 0.205
RESID 73 (S): -2.838 0.604 1.586 0.658 1.062 -0.533
RESID 74 (C): 0.081 0.232 -1.088 1.303 -0.293 0.648
RESID 75 (R): 0.954 -0.011 0.530 -0.361 -0.600 -0.495
RESID 76 (V): 5.034 0.392 0.714 0.920 1.416 1.164
RESID 77 (T): -1.488 0.383 -0.787 -0.031 1.228 0.261
RESID 78 (F): -0.685 -0.077 0.034 0.780 -1.553 0.463
RESID 79 (L): -2.293 0.407 1.210 -0.336 1.896 -0.043
RESID 80 (A): -5.650 -0.538 -0.318 1.795 0.966 0.567
RESID 81 (G): 2.517 ----- -0.110 1.857 ----- 0.950
RESID 82 (D): 5.548 0.095 -0.794 -1.980 0.066 0.098
RESID 83 (M): 3.067 -0.169 0.144 0.603 0.374 0.579
RESID 84 (V): 2.221 0.337 -0.740 0.478 0.962 -0.213
RESID 85 (T): 4.676 -0.326 -2.525 -0.121 -1.786 0.306
RESID 86 (S): -0.281 0.828 -0.515 -0.849 0.545 -0.223
RESID 87 (A): -1.381 0.004 -0.751 0.391 0.822 1.109
RESID 88 (F): -1.009 0.626 -0.681 0.158 1.597 0.556
RESID 89 (L): 4.098 0.455 0.219 -0.418 -1.405 0.864
RESID 90 (T): 5.967 -0.661 -0.717 0.606 -0.333 0.418
RESID 91 (V): 1.404 -0.515 0.007 -0.601 7.159 0.385
RESID 92 (R): -1.134 -0.236 0.976 -0.455 0.189 0.518
RESID 93 (G): 0.665 ----- -0.195 -0.382 ----- 0.351
RESID 95 (L): ----- -0.582 -0.027 -0.071 1.480 -----
RESID 96 (E): -3.849 -0.092 0.770 1.063 -0.270 -0.679
RESID 97 (H): -3.494 -1.003 1.199 -0.588 0.178 -0.733
DATA CS_STAT_INFO N RMS: 3.632 ppm Count: 90 Average Difference: 0.214 +/- 3.646 ppm
DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 101 Average Difference: -0.096 +/- 0.426 ppm
DATA CS_STAT_INFO C RMS: 1.194 ppm Count: 90 Average Difference: 0.150 +/- 1.191 ppm
DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 94 Average Difference: 0.142 +/- 0.958 ppm
DATA CS_STAT_INFO CB RMS: 1.655 ppm Count: 88 Average Difference: -0.515 +/- 1.582 ppm
DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 90 Average Difference: -0.318 +/- 0.608 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 123.761 2.339
RESID 2 (A): HA 4.374 4.374 4.346 0.028
RESID 2 (A): C 177.500 177.500 175.709 1.791
RESID 2 (A): CA 52.400 52.400 53.524 -1.124
RESID 2 (A): CB 19.200 19.200 20.649 -1.449
RESID 2 (A): H 8.204 8.204 8.125 0.079
RESID 3 (K): N 121.500 121.500 119.646 1.854
RESID 3 (K): HA 4.250 4.250 4.440 -0.190
RESID 3 (K): C 176.100 176.100 173.776 2.324
RESID 3 (K): CA 56.200 56.200 56.350 -0.150
RESID 3 (K): CB 32.800 32.800 34.723 -1.923
RESID 3 (K): H 8.364 8.364 8.005 0.359
RESID 4 (N): N 122.700 122.700 124.305 -1.605
RESID 4 (N): HA 4.554 4.554 5.656 -1.102
RESID 4 (N): C 174.600 174.600 174.420 0.180
RESID 4 (N): CA 51.900 51.900 52.353 -0.453
RESID 4 (N): CB 38.300 38.300 41.316 -3.017
RESID 4 (N): H 8.534 8.534 8.415 0.119
RESID 5 (T): N 113.900 113.900 119.316 -5.416
RESID 5 (T): HA 4.463 4.463 4.447 0.016
RESID 5 (T): C 172.200 172.200 173.387 -1.187
RESID 5 (T): CA 60.400 60.400 61.593 -1.193
RESID 5 (T): CB 72.700 72.700 70.924 1.776
RESID 5 (T): H 8.886 8.886 8.323 0.563
RESID 6 (V): N 121.100 121.100 128.811 -7.711
RESID 6 (V): HA 3.980 3.980 3.833 0.147
RESID 6 (V): C 172.200 172.200 175.381 -3.181
RESID 6 (V): CA 62.500 62.500 63.351 -0.851
RESID 6 (V): CB 31.400 31.400 31.765 -0.365
RESID 6 (V): H 8.428 8.428 8.834 -0.406
RESID 7 (V): N 129.400 129.400 127.903 1.497
RESID 7 (V): HA 3.980 3.980 4.205 -0.225
RESID 7 (V): C 176.500 176.500 175.565 0.935
RESID 7 (V): CA 64.400 64.400 63.932 0.468
RESID 7 (V): CB 32.300 32.300 32.666 -0.366
RESID 7 (V): H 8.860 8.860 8.333 0.527
RESID 8 (R): N 120.500 120.500 120.472 0.028
RESID 8 (R): HA 4.558 4.558 4.573 -0.015
RESID 8 (R): C 174.800 174.800 174.795 0.005
RESID 8 (R): CA 56.300 56.300 55.719 0.581
RESID 8 (R): CB 32.500 32.500 33.374 -0.874
RESID 8 (R): H 7.724 7.724 7.682 0.042
RESID 9 (G): N 112.800 112.800 110.654 2.146
RESID 9 (G): C 173.300 173.300 173.324 -0.024
RESID 9 (G): CA 43.800 43.800 43.374 0.426
RESID 9 (G): H 8.727 8.727 8.305 0.422
RESID 10 (L): N 115.400 115.400 119.614 -4.214
RESID 10 (L): HA 4.460 4.460 4.463 -0.003
RESID 10 (L): C 177.000 177.000 176.674 0.326
RESID 10 (L): CA 55.100 55.100 55.454 -0.354
RESID 10 (L): CB 43.500 43.500 42.832 0.668
RESID 10 (L): H 7.851 7.851 8.383 -0.532
RESID 11 (E): N 120.400 120.400 118.717 1.683
RESID 11 (E): HA 4.726 4.726 4.531 0.195
RESID 11 (E): C 175.100 175.100 175.367 -0.267
RESID 11 (E): CA 54.200 54.200 54.559 -0.359
RESID 11 (E): CB 32.700 32.700 31.374 1.326
RESID 11 (E): H 8.507 8.507 8.469 0.038
RESID 12 (N): N 118.600 118.600 118.335 0.265
RESID 12 (N): HA 5.113 5.113 4.738 0.375
RESID 12 (N): C 176.100 176.100 175.285 0.815
RESID 12 (N): CA 53.800 53.800 53.277 0.523
RESID 12 (N): CB 38.700 38.700 38.895 -0.195
RESID 12 (N): H 8.770 8.770 8.478 0.292
RESID 13 (V): N 120.300 120.300 121.327 -1.027
RESID 13 (V): HA 4.253 4.253 4.291 -0.038
RESID 13 (V): C 174.200 174.200 174.167 0.033
RESID 13 (V): CA 62.200 62.200 61.558 0.642
RESID 13 (V): CB 36.200 36.200 34.895 1.306
RESID 13 (V): H 8.583 8.583 8.070 0.513
RESID 14 (E): N 128.100 128.100 127.557 0.543
RESID 14 (E): HA 5.250 5.250 5.298 -0.048
RESID 14 (E): C 174.700 174.700 174.754 -0.054
RESID 14 (E): CA 54.900 54.900 54.937 -0.037
RESID 14 (E): CB 30.700 30.700 32.660 -1.960
RESID 14 (E): H 8.545 8.545 8.575 -0.030
RESID 15 (A): N 128.800 128.800 128.398 0.402
RESID 15 (A): HA 4.760 4.760 4.761 -0.001
RESID 15 (A): C 175.100 175.100 174.937 0.163
RESID 15 (A): CA 49.700 49.700 51.630 -1.930
RESID 15 (A): CB 23.500 23.500 21.882 1.618
RESID 15 (A): H 9.050 9.050 8.633 0.417
RESID 16 (L): N 121.300 121.300 118.926 2.374
RESID 16 (L): HA 4.710 4.710 5.083 -0.373
RESID 16 (L): C 176.600 176.600 177.134 -0.534
RESID 16 (L): CA 53.300 53.300 53.866 -0.566
RESID 16 (L): CB 44.000 44.000 42.892 1.109
RESID 16 (L): H 8.530 8.530 8.333 0.197
RESID 17 (E): N 121.300 121.300 118.976 2.324
RESID 17 (E): HA 4.260 4.260 4.166 0.094
RESID 17 (E): C 176.700 176.700 177.876 -1.176
RESID 17 (E): CA 57.900 57.900 57.160 0.740
RESID 17 (E): CB 29.800 29.800 29.411 0.389
RESID 17 (E): H 8.040 8.040 8.393 -0.353
RESID 18 (G): N 116.500 116.500 108.806 7.694
RESID 18 (G): C 174.900 174.900 174.806 0.094
RESID 18 (G): CA 44.900 44.900 45.700 -0.799
RESID 18 (G): H 9.925 9.925 8.352 1.573
RESID 19 (G): N 116.500 116.500 107.738 8.762
RESID 19 (G): C 171.000 171.000 172.321 -1.321
RESID 19 (G): CA 43.600 43.600 43.782 -0.182
RESID 19 (G): H 8.669 8.669 7.381 1.288
RESID 20 (E): N 113.700 113.700 118.984 -5.284
RESID 20 (E): HA 5.336 5.336 4.870 0.466
RESID 20 (E): C 175.600 175.600 174.520 1.080
RESID 20 (E): CA 53.500 53.500 54.762 -1.262
RESID 20 (E): CB 33.600 33.600 32.763 0.837
RESID 20 (E): H 7.760 7.760 8.309 -0.549
RESID 21 (A): N 120.400 120.400 126.861 -6.461
RESID 21 (A): HA 4.491 4.491 4.728 -0.237
RESID 21 (A): C 173.400 173.400 175.006 -1.606
RESID 21 (A): CA 51.100 51.100 51.340 -0.240
RESID 21 (A): CB 25.000 25.000 21.952 3.048
RESID 21 (A): H 8.846 8.846 8.358 0.488
RESID 22 (L): N 123.800 123.800 121.972 1.828
RESID 22 (L): HA 5.236 5.236 5.299 -0.063
RESID 22 (L): C 175.000 175.000 176.178 -1.178
RESID 22 (L): CA 53.800 53.800 54.330 -0.530
RESID 22 (L): CB 45.000 45.000 44.756 0.244
RESID 22 (L): H 7.974 7.974 8.280 -0.306
RESID 23 (F): N 124.700 124.700 124.337 0.363
RESID 23 (F): HA 5.430 5.430 4.785 0.645
RESID 23 (F): C 173.200 173.200 175.173 -1.973
RESID 23 (F): CA 57.400 57.400 57.501 -0.101
RESID 23 (F): CB 42.600 42.600 40.192 2.408
RESID 23 (F): H 9.272 9.272 8.535 0.737
RESID 24 (E): N 121.500 121.500 126.198 -4.698
RESID 24 (E): HA 5.780 5.780 5.136 0.644
RESID 24 (E): C 175.400 175.400 175.827 -0.427
RESID 24 (E): CA 54.800 54.800 55.937 -1.137
RESID 24 (E): CB 34.300 34.300 30.861 3.439
RESID 24 (E): H 8.612 8.612 8.858 -0.246
RESID 25 (C): N 119.800 119.800 122.901 -3.101
RESID 25 (C): HA 5.035 5.035 4.842 0.193
RESID 25 (C): C 172.400 172.400 173.381 -0.981
RESID 25 (C): CA 55.700 55.700 57.858 -2.158
RESID 25 (C): CB 30.900 30.900 31.736 -0.836
RESID 25 (C): H 9.201 9.201 8.632 0.569
RESID 26 (Q): N 121.800 121.800 121.641 0.159
RESID 26 (Q): HA 5.418 5.418 5.258 0.160
RESID 26 (Q): C 174.700 174.700 174.745 -0.045
RESID 26 (Q): CA 54.000 54.000 54.573 -0.573
RESID 26 (Q): CB 32.300 32.300 31.679 0.621
RESID 26 (Q): H 8.705 8.705 8.637 0.068
RESID 27 (L): N 127.800 127.800 124.420 3.380
RESID 27 (L): HA 5.200 5.200 4.737 0.463
RESID 27 (L): C 176.300 176.300 175.535 0.765
RESID 27 (L): CA 53.100 53.100 53.852 -0.752
RESID 27 (L): CB 43.900 43.900 45.811 -1.911
RESID 27 (L): H 9.326 9.326 8.255 1.071
RESID 28 (S): N 113.100 113.100 117.971 -4.871
RESID 28 (S): HA 4.276 4.276 4.607 -0.331
RESID 28 (S): C 176.300 176.300 172.997 3.303
RESID 28 (S): CA 60.100 60.100 57.451 2.649
RESID 28 (S): CB 63.500 63.500 62.592 0.908
RESID 28 (S): H 8.834 8.834 8.342 0.492
RESID 29 (Q): N 121.400 121.400 125.919 -4.519
RESID 29 (Q): HA 5.403 5.403 4.785 0.618
RESID 29 (Q): C 172.800 172.800 173.210 -0.410
RESID 29 (Q): CA 52.300 52.300 54.594 -2.294
RESID 29 (Q): CB 29.100 29.100 30.774 -1.674
RESID 29 (Q): H 8.671 8.671 7.815 0.856
RESID 30 (P): HA 3.870 3.870 4.493 -0.623
RESID 30 (P): CA 63.600 63.600 63.652 -0.052
RESID 30 (P): CB 32.400 32.400 31.745 0.655
RESID 31 (E): N 121.500 121.500 118.835 2.665
RESID 31 (E): HA 4.456 4.456 4.698 -0.242
RESID 31 (E): C 174.000 174.000 174.420 -0.420
RESID 31 (E): CA 55.600 55.600 54.999 0.601
RESID 31 (E): CB 32.400 32.400 32.921 -0.521
RESID 31 (E): H 7.745 7.745 7.689 0.056
RESID 32 (V): N 114.400 114.400 121.240 -6.840
RESID 32 (V): HA 4.092 4.092 4.199 -0.107
RESID 32 (V): C 175.700 175.700 174.358 1.342
RESID 32 (V): CA 60.100 60.100 62.713 -2.613
RESID 32 (V): CB 32.400 32.400 31.759 0.641
RESID 32 (V): H 8.135 8.135 8.495 -0.360
RESID 33 (A): N 125.700 125.700 129.967 -4.267
RESID 33 (A): HA 4.850 4.850 4.502 0.348
RESID 33 (A): C 177.800 177.800 176.507 1.293
RESID 33 (A): CA 53.700 53.700 52.682 1.018
RESID 33 (A): CB 22.300 22.300 19.562 2.738
RESID 33 (A): H 8.727 8.727 8.724 0.003
RESID 34 (A): N 123.100 123.100 122.193 0.907
RESID 34 (A): HA 4.260 4.260 4.379 -0.119
RESID 34 (A): C 176.500 176.500 176.441 0.059
RESID 34 (A): CA 51.900 51.900 51.446 0.454
RESID 34 (A): CB 19.300 19.300 20.202 -0.902
RESID 34 (A): H 8.244 8.244 7.911 0.333
RESID 35 (H): HA 4.560 4.560 4.913 -0.353
RESID 35 (H): CA 55.700 55.700 54.958 0.742
RESID 35 (H): CB 32.000 32.000 31.140 0.860
RESID 36 (T): N 117.700 117.700 118.506 -0.806
RESID 36 (T): HA 4.221 4.221 4.666 -0.445
RESID 36 (T): C 170.500 170.500 173.189 -2.689
RESID 36 (T): CA 62.000 62.000 62.142 -0.141
RESID 36 (T): CB 72.600 72.600 69.180 3.420
RESID 36 (T): H 8.244 8.244 8.461 -0.217
RESID 37 (W): N 124.900 124.900 129.894 -4.994
RESID 37 (W): HA 5.465 5.465 4.996 0.469
RESID 37 (W): C 176.000 176.000 174.666 1.334
RESID 37 (W): CA 55.700 55.700 56.575 -0.875
RESID 37 (W): CB 31.500 31.500 29.613 1.887
RESID 37 (W): H 8.729 8.729 9.095 -0.366
RESID 38 (L): N 120.900 120.900 123.658 -2.758
RESID 38 (L): HA 4.420 4.420 4.764 -0.344
RESID 38 (L): C 176.000 176.000 176.030 -0.030
RESID 38 (L): CA 54.000 54.000 53.890 0.110
RESID 38 (L): CB 45.800 45.800 43.321 2.479
RESID 38 (L): H 9.631 9.631 7.856 1.775
RESID 39 (L): N 120.200 120.200 122.275 -2.075
RESID 39 (L): HA 4.960 4.960 4.795 0.165
RESID 39 (L): C 178.000 178.000 176.894 1.106
RESID 39 (L): CA 53.400 53.400 54.414 -1.014
RESID 39 (L): CB 39.600 39.600 41.686 -2.086
RESID 39 (L): H 8.465 8.465 8.557 -0.092
RESID 40 (D): N 126.400 126.400 117.842 8.558
RESID 40 (D): HA 4.190 4.190 4.485 -0.295
RESID 40 (D): C 175.200 175.200 177.096 -1.896
RESID 40 (D): CA 57.100 57.100 53.211 3.889
RESID 40 (D): CB 39.400 39.400 41.272 -1.872
RESID 40 (D): H 9.825 9.825 7.945 1.880
RESID 41 (D): N 125.700 125.700 119.743 5.957
RESID 41 (D): HA 4.480 4.480 4.547 -0.067
RESID 41 (D): H 7.359 7.359 8.697 -1.338
RESID 42 (E): N 122.700 122.700 118.900 3.800
RESID 42 (E): HA 4.939 4.939 4.722 0.217
RESID 42 (E): C 173.900 173.900 174.210 -0.310
RESID 42 (E): CA 52.900 52.900 53.026 -0.126
RESID 42 (E): CB 31.300 31.300 31.970 -0.670
RESID 42 (E): H 8.107 8.107 8.274 -0.167
RESID 43 (P): HA 5.000 5.000 4.318 0.682
RESID 43 (P): CA 62.700 62.700 62.768 -0.068
RESID 43 (P): CB 32.000 32.000 32.244 -0.244
RESID 44 (V): N 122.800 122.800 125.946 -3.146
RESID 44 (V): HA 4.161 4.161 4.140 0.021
RESID 44 (V): C 173.700 173.700 174.523 -0.823
RESID 44 (V): CA 61.300 61.300 61.080 0.220
RESID 44 (V): CB 33.600 33.600 30.583 3.017
RESID 44 (V): H 8.416 8.416 8.166 0.250
RESID 45 (R): N 124.800 124.800 127.607 -2.807
RESID 45 (R): HA 4.884 4.884 4.433 0.451
RESID 45 (R): C 174.200 174.200 175.440 -1.240
RESID 45 (R): CA 54.000 54.000 56.684 -2.684
RESID 45 (R): CB 31.500 31.500 31.636 -0.136
RESID 45 (R): H 8.141 8.141 7.976 0.165
RESID 46 (T): N 118.400 118.400 111.694 6.706
RESID 46 (T): HA 4.230 4.230 3.912 0.318
RESID 46 (T): C 174.400 174.400 174.565 -0.165
RESID 46 (T): CA 64.200 64.200 63.743 0.457
RESID 46 (T): CB 69.200 69.200 67.914 1.286
RESID 46 (T): H 8.621 8.621 8.120 0.501
RESID 47 (S): N 121.800 121.800 115.687 6.113
RESID 47 (S): HA 4.753 4.753 4.738 0.015
RESID 47 (S): C 174.800 174.800 175.067 -0.267
RESID 47 (S): CA 58.300 58.300 57.322 0.978
RESID 47 (S): CB 64.600 64.600 64.210 0.390
RESID 47 (S): H 9.390 9.390 7.961 1.429
RESID 48 (E): N 119.900 119.900 121.535 -1.635
RESID 48 (E): HA 4.090 4.090 3.974 0.116
RESID 48 (E): C 176.800 176.800 176.826 -0.026
RESID 48 (E): CA 59.700 59.700 59.437 0.263
RESID 48 (E): CB 29.100 29.100 29.513 -0.413
RESID 48 (E): H 9.136 9.136 8.791 0.345
RESID 49 (N): N 113.000 113.000 114.343 -1.343
RESID 49 (N): HA 4.890 4.890 4.543 0.347
RESID 49 (N): C 173.800 173.800 174.077 -0.277
RESID 49 (N): CA 52.700 52.700 53.460 -0.760
RESID 49 (N): CB 39.600 39.600 37.675 1.925
RESID 49 (N): H 8.223 8.223 8.165 0.058
RESID 50 (A): N 123.500 123.500 120.335 3.165
RESID 50 (A): HA 5.385 5.385 4.543 0.842
RESID 50 (A): C 175.000 175.000 174.622 0.378
RESID 50 (A): CA 52.000 52.000 52.349 -0.349
RESID 50 (A): CB 21.700 21.700 20.665 1.035
RESID 50 (A): H 7.446 7.446 7.613 -0.167
RESID 51 (E): N 122.200 122.200 122.930 -0.730
RESID 51 (E): HA 4.630 4.630 4.658 -0.028
RESID 51 (E): C 174.000 174.000 174.150 -0.150
RESID 51 (E): CA 55.300 55.300 56.090 -0.790
RESID 51 (E): CB 33.100 33.100 33.497 -0.397
RESID 51 (E): H 9.148 9.148 8.232 0.916
RESID 52 (V): N 124.100 124.100 123.180 0.920
RESID 52 (V): HA 4.560 4.560 4.380 0.180
RESID 52 (V): C 176.000 176.000 175.299 0.701
RESID 52 (V): CA 61.400 61.400 60.638 0.762
RESID 52 (V): CB 33.300 33.300 33.126 0.174
RESID 52 (V): H 7.990 7.990 8.460 -0.470
RESID 53 (V): N 123.600 123.600 116.914 6.686
RESID 53 (V): HA 4.560 4.560 4.567 -0.007
RESID 53 (V): C 174.700 174.700 173.158 1.542
RESID 53 (V): CA 60.300 60.300 60.447 -0.147
RESID 53 (V): CB 36.800 36.800 35.129 1.671
RESID 53 (V): H 8.972 8.972 8.212 0.760
RESID 54 (F): N 119.000 119.000 118.117 0.883
RESID 54 (F): HA 5.238 5.238 4.335 0.903
RESID 54 (F): C 173.200 173.200 172.540 0.660
RESID 54 (F): CA 55.900 55.900 56.746 -0.846
RESID 54 (F): CB 40.900 40.900 41.188 -0.288
RESID 54 (F): H 7.507 7.507 7.283 0.224
RESID 55 (F): N 117.400 117.400 118.888 -1.488
RESID 55 (F): HA 5.008 5.008 4.662 0.346
RESID 55 (F): C 176.600 176.600 175.305 1.295
RESID 55 (F): CA 56.800 56.800 56.538 0.262
RESID 55 (F): CB 43.800 43.800 41.168 2.632
RESID 55 (F): H 9.279 9.279 7.771 1.508
RESID 56 (E): N 120.300 120.300 118.019 2.281
RESID 56 (E): HA 3.959 3.959 3.953 0.006
RESID 56 (E): C 177.300 177.300 176.433 0.867
RESID 56 (E): CA 56.000 56.000 57.820 -1.820
RESID 56 (E): CB 27.400 27.400 27.755 -0.354
RESID 56 (E): H 9.731 9.731 9.019 0.712
RESID 57 (N): N 111.600 111.600 115.659 -4.059
RESID 57 (N): HA 4.296 4.296 4.468 -0.172
RESID 57 (N): C 173.300 173.300 175.234 -1.934
RESID 57 (N): CA 54.300 54.300 53.408 0.892
RESID 57 (N): CB 37.600 37.600 38.144 -0.544
RESID 57 (N): H 9.146 9.146 8.713 0.433
RESID 58 (G): N 103.500 103.500 102.754 0.746
RESID 58 (G): CA 45.000 45.000 45.910 -0.910
RESID 58 (G): H 7.356 7.356 8.246 -0.890
RESID 59 (L): N 119.800 119.800 120.539 -0.739
RESID 59 (L): HA 4.299 4.299 4.450 -0.151
RESID 59 (L): C 175.600 175.600 177.077 -1.477
RESID 59 (L): CA 56.600 56.600 57.071 -0.471
RESID 59 (L): CB 43.500 43.500 42.249 1.250
RESID 59 (L): H 7.341 7.341 7.272 0.069
RESID 60 (R): N 116.700 116.700 116.076 0.624
RESID 60 (R): HA 5.211 5.211 5.012 0.199
RESID 60 (R): C 173.700 173.700 174.682 -0.982
RESID 60 (R): CA 54.800 54.800 54.765 0.035
RESID 60 (R): CB 33.900 33.900 34.194 -0.294
RESID 60 (R): H 7.188 7.188 7.352 -0.164
RESID 61 (H): N 126.500 126.500 120.720 5.780
RESID 61 (H): HA 4.840 4.840 4.849 -0.010
RESID 61 (H): C 173.600 173.600 173.732 -0.132
RESID 61 (H): CA 56.800 56.800 55.881 0.919
RESID 61 (H): CB 35.900 35.900 32.973 2.927
RESID 61 (H): H 8.824 8.824 8.513 0.311
RESID 62 (L): N 124.100 124.100 124.839 -0.739
RESID 62 (L): HA 5.630 5.630 4.949 0.681
RESID 62 (L): C 173.200 173.200 174.846 -1.646
RESID 62 (L): CA 55.000 55.000 54.175 0.825
RESID 62 (L): CB 47.000 47.000 44.542 2.458
RESID 62 (L): H 9.040 9.040 8.535 0.505
RESID 63 (L): N 124.200 124.200 125.181 -0.981
RESID 63 (L): HA 4.521 4.521 4.659 -0.138
RESID 63 (L): C 173.600 173.600 174.498 -0.898
RESID 63 (L): CA 52.800 52.800 54.230 -1.430
RESID 63 (L): CB 42.700 42.700 44.543 -1.843
RESID 63 (L): H 8.350 8.350 8.331 0.019
RESID 64 (L): N 128.100 128.100 129.425 -1.325
RESID 64 (L): HA 5.200 5.200 5.216 -0.016
RESID 64 (L): C 175.400 175.400 174.502 0.898
RESID 64 (L): CA 53.500 53.500 53.397 0.103
RESID 64 (L): CB 44.700 44.700 44.047 0.653
RESID 64 (L): H 8.765 8.765 7.926 0.839
RESID 65 (L): N 125.700 125.700 128.240 -2.540
RESID 65 (L): HA 5.110 5.110 4.745 0.365
RESID 65 (L): C 175.900 175.900 175.807 0.093
RESID 65 (L): CA 53.100 53.100 54.082 -0.982
RESID 65 (L): CB 45.100 45.100 43.450 1.650
RESID 65 (L): H 9.023 9.023 8.021 1.002
RESID 66 (K): N 118.000 118.000 122.482 -4.482
RESID 66 (K): HA 4.777 4.777 4.616 0.161
RESID 66 (K): C 174.700 174.700 176.717 -2.017
RESID 66 (K): CA 54.700 54.700 54.783 -0.083
RESID 66 (K): CB 36.700 36.700 34.125 2.575
RESID 66 (K): H 8.175 8.175 7.713 0.462
RESID 67 (N): N 115.900 115.900 117.302 -1.402
RESID 67 (N): HA 4.006 4.006 4.417 -0.411
RESID 67 (N): C 176.200 176.200 174.718 1.482
RESID 67 (N): CA 53.900 53.900 53.474 0.426
RESID 67 (N): CB 36.700 36.700 37.841 -1.141
RESID 67 (N): H 8.667 8.667 8.618 0.049
RESID 68 (L): N 115.500 115.500 120.172 -4.672
RESID 68 (L): HA 4.020 4.020 4.322 -0.302
RESID 68 (L): C 177.700 177.700 176.391 1.309
RESID 68 (L): CA 56.400 56.400 55.250 1.150
RESID 68 (L): CB 43.700 43.700 40.833 2.867
RESID 68 (L): H 7.794 7.794 7.371 0.423
RESID 69 (R): N 122.400 122.400 124.243 -1.843
RESID 69 (R): HA 4.790 4.790 4.706 0.084
RESID 69 (R): C 175.100 175.100 175.122 -0.022
RESID 69 (R): CA 53.100 53.100 53.995 -0.895
RESID 69 (R): CB 30.500 30.500 29.266 1.234
RESID 69 (R): H 9.456 9.456 7.918 1.538
RESID 70 (P): HA 4.173 4.173 4.572 -0.399
RESID 70 (P): C 178.300 178.300 178.845 -0.545
RESID 70 (P): CA 66.000 66.000 65.144 0.856
RESID 70 (P): CB 31.600 31.600 32.010 -0.410
RESID 71 (Q): N 114.200 114.200 119.885 -5.685
RESID 71 (Q): HA 4.263 4.263 4.021 0.242
RESID 71 (Q): C 175.400 175.400 177.585 -2.185
RESID 71 (Q): CA 57.400 57.400 58.792 -1.392
RESID 71 (Q): CB 28.000 28.000 27.632 0.368
RESID 71 (Q): H 8.810 8.810 8.379 0.431
RESID 72 (D): N 120.500 120.500 117.753 2.747
RESID 72 (D): HA 5.012 5.012 4.460 0.552
RESID 72 (D): C 175.300 175.300 176.570 -1.270
RESID 72 (D): CA 55.500 55.500 55.705 -0.205
RESID 72 (D): CB 41.500 41.500 40.785 0.715
RESID 72 (D): H 8.354 8.354 8.493 -0.139
RESID 73 (S): N 114.500 114.500 115.857 -1.357
RESID 73 (S): HA 4.842 4.842 4.305 0.537
RESID 73 (S): C 175.400 175.400 173.329 2.071
RESID 73 (S): CA 60.900 60.900 60.525 0.375
RESID 73 (S): CB 64.000 64.000 63.215 0.785
RESID 73 (S): H 7.385 7.385 7.814 -0.429
RESID 74 (C): N 119.400 119.400 122.011 -2.611
RESID 74 (C): HA 4.984 4.984 4.656 0.328
RESID 74 (C): C 172.000 172.000 172.828 -0.828
RESID 74 (C): CA 57.100 57.100 57.407 -0.307
RESID 74 (C): CB 29.600 29.600 30.608 -1.008
RESID 74 (C): H 8.633 8.633 8.294 0.339
RESID 75 (R): N 122.700 122.700 121.517 1.183
RESID 75 (R): HA 4.264 4.264 4.446 -0.182
RESID 75 (R): C 175.700 175.700 174.597 1.103
RESID 75 (R): CA 56.100 56.100 55.665 0.435
RESID 75 (R): CB 30.300 30.300 31.814 -1.514
RESID 75 (R): H 7.987 7.987 8.265 -0.278
RESID 76 (V): N 132.600 132.600 126.551 6.049
RESID 76 (V): HA 4.650 4.650 4.421 0.229
RESID 76 (V): C 175.000 175.000 173.817 1.183
RESID 76 (V): CA 61.900 61.900 61.128 0.772
RESID 76 (V): CB 33.600 33.600 33.500 0.100
RESID 76 (V): H 9.191 9.191 7.965 1.226
RESID 77 (T): N 122.300 122.300 120.925 1.375
RESID 77 (T): HA 4.980 4.980 4.776 0.204
RESID 77 (T): C 171.700 171.700 172.082 -0.382
RESID 77 (T): CA 61.600 61.600 60.031 1.569
RESID 77 (T): CB 72.300 72.300 71.016 1.284
RESID 77 (T): H 8.962 8.962 7.939 1.023
RESID 78 (F): N 127.400 127.400 126.792 0.608
RESID 78 (F): HA 4.490 4.490 4.432 0.058
RESID 78 (F): C 172.200 172.200 171.922 0.278
RESID 78 (F): CA 56.800 56.800 54.532 2.268
RESID 78 (F): CB 40.400 40.400 41.548 -1.148
RESID 78 (F): H 8.905 8.905 8.079 0.826
RESID 79 (L): N 126.800 126.800 129.996 -3.196
RESID 79 (L): HA 4.814 4.814 4.713 0.101
RESID 79 (L): C 174.800 174.800 173.935 0.865
RESID 79 (L): CA 53.000 53.000 53.061 -0.061
RESID 79 (L): CB 46.100 46.100 44.965 1.135
RESID 79 (L): H 7.906 7.906 8.126 -0.220
RESID 80 (A): N 122.500 122.500 128.561 -6.061
RESID 80 (A): HA 4.108 4.108 4.768 -0.660
RESID 80 (A): C 176.900 176.900 177.130 -0.230
RESID 80 (A): CA 51.600 51.600 50.408 1.192
RESID 80 (A): CB 19.800 19.800 19.968 -0.168
RESID 80 (A): H 7.921 7.921 7.184 0.737
RESID 81 (G): N 115.800 115.800 112.260 3.540
RESID 81 (G): C 174.500 174.500 174.555 -0.055
RESID 81 (G): CA 47.300 47.300 44.951 2.349
RESID 81 (G): H 8.849 8.849 8.348 0.501
RESID 82 (D): N 126.400 126.400 122.339 4.061
RESID 82 (D): HA 4.450 4.450 4.410 0.040
RESID 82 (D): C 175.700 175.700 175.028 0.672
RESID 82 (D): CA 54.200 54.200 54.788 -0.588
RESID 82 (D): CB 40.800 40.800 40.036 0.763
RESID 82 (D): H 8.657 8.657 8.454 0.203
RESID 83 (M): N 121.900 121.900 118.558 3.342
RESID 83 (M): HA 4.405 4.405 4.535 -0.130
RESID 83 (M): C 174.400 174.400 173.998 0.402
RESID 83 (M): CA 55.700 55.700 54.677 1.023
RESID 83 (M): CB 34.100 34.100 35.736 -1.637
RESID 83 (M): H 8.087 8.087 7.798 0.289
RESID 84 (V): N 121.700 121.700 124.336 -2.636
RESID 84 (V): HA 5.010 5.010 4.253 0.757
RESID 84 (V): C 174.500 174.500 174.719 -0.219
RESID 84 (V): CA 60.400 60.400 59.995 0.405
RESID 84 (V): CB 35.300 35.300 33.333 1.968
RESID 84 (V): H 8.113 8.113 8.388 -0.275
RESID 85 (T): N 122.800 122.800 121.274 1.526
RESID 85 (T): HA 4.361 4.361 4.626 -0.265
RESID 85 (T): C 170.800 170.800 172.930 -2.130
RESID 85 (T): CA 60.600 60.600 60.764 -0.164
RESID 85 (T): CB 69.300 69.300 71.098 -1.798
RESID 85 (T): H 8.728 8.728 8.109 0.619
RESID 86 (S): N 121.300 121.300 121.344 -0.044
RESID 86 (S): HA 5.853 5.853 5.063 0.790
RESID 86 (S): C 172.400 172.400 172.755 -0.355
RESID 86 (S): CA 56.900 56.900 57.699 -0.799
RESID 86 (S): CB 67.200 67.200 66.488 0.712
RESID 86 (S): H 8.229 8.229 8.444 -0.215
RESID 87 (A): N 124.800 124.800 125.429 -0.629
RESID 87 (A): HA 4.530 4.530 4.529 0.001
RESID 87 (A): C 174.100 174.100 174.907 -0.807
RESID 87 (A): CA 51.700 51.700 51.331 0.369
RESID 87 (A): CB 22.500 22.500 21.882 0.618
RESID 87 (A): H 9.240 9.240 8.321 0.919
RESID 88 (F): N 116.500 116.500 117.884 -1.384
RESID 88 (F): HA 5.170 5.170 4.582 0.588
RESID 88 (F): C 174.700 174.700 175.536 -0.836
RESID 88 (F): CA 58.500 58.500 58.501 -0.001
RESID 88 (F): CB 41.800 41.800 40.086 1.714
RESID 88 (F): H 8.878 8.878 8.252 0.626
RESID 89 (L): N 124.700 124.700 121.119 3.581
RESID 89 (L): HA 5.449 5.449 5.049 0.400
RESID 89 (L): C 176.100 176.100 175.995 0.105
RESID 89 (L): CA 53.700 53.700 54.183 -0.483
RESID 89 (L): CB 44.600 44.600 45.808 -1.208
RESID 89 (L): H 9.306 9.306 8.392 0.914
RESID 90 (T): N 124.000 124.000 122.155 1.845
RESID 90 (T): HA 4.053 4.053 4.677 -0.624
RESID 90 (T): C 172.300 172.300 172.405 -0.105
RESID 90 (T): CA 61.900 61.900 61.712 0.189
RESID 90 (T): CB 70.700 70.700 71.228 -0.529
RESID 90 (T): H 8.993 8.993 8.527 0.466
RESID 91 (V): N 126.500 126.500 126.475 0.025
RESID 91 (V): HA 4.500 4.500 5.193 -0.693
RESID 91 (V): C 175.300 175.300 174.770 0.530
RESID 91 (V): CA 60.200 60.200 61.240 -1.040
RESID 91 (V): CB 42.500 42.500 34.895 7.606
RESID 91 (V): H 8.553 8.553 8.349 0.204
RESID 92 (R): N 127.000 127.000 128.619 -1.619
RESID 92 (R): HA 4.440 4.440 4.820 -0.380
RESID 92 (R): C 175.800 175.800 174.758 1.042
RESID 92 (R): CA 54.900 54.900 53.414 1.486
RESID 92 (R): CB 31.900 31.900 34.637 -2.737
RESID 92 (R): H 8.712 8.712 8.235 0.477
RESID 93 (G): N 110.400 110.400 109.408 0.992
RESID 93 (G): C 173.600 173.600 174.229 -0.629
RESID 93 (G): CA 44.900 44.900 44.383 0.517
RESID 93 (G): H 8.665 8.665 8.341 0.324
RESID 95 (L): HA 3.998 3.998 4.719 -0.721
RESID 95 (L): C 176.600 176.600 177.659 -1.059
RESID 95 (L): CA 53.500 53.500 55.939 -2.439
RESID 95 (L): CB 44.000 44.000 43.697 0.303
RESID 96 (E): N 121.300 121.300 116.733 4.567
RESID 96 (E): HA 4.263 4.263 4.483 -0.220
RESID 96 (E): C 176.700 176.700 175.517 1.183
RESID 96 (E): CA 57.900 57.900 56.147 1.753
RESID 96 (E): CB 29.800 29.800 32.054 -2.254
RESID 96 (E): H 8.040 8.040 8.434 -0.394
RESID 97 (H): N 119.900 119.900 119.160 0.740
RESID 97 (H): HA 4.033 4.033 4.738 -0.705
RESID 97 (H): C 175.300 175.300 173.479 1.821
RESID 97 (H): CA 56.700 56.700 55.455 1.245
RESID 97 (H): CB 31.100 31.100 31.011 0.089
RESID 97 (H): H 8.127 8.127 7.947 0.180
N HA C CA CB H
RESID 3 (K): 1.854 -0.190 2.324 -0.150 -1.923 0.359
RESID 4 (N): -1.605 -1.102 0.180 -0.453 -3.017 0.119
RESID 5 (T): -5.416 0.016 -1.187 -1.193 1.776 0.563
RESID 6 (V): -7.711 0.147 -3.181 -0.851 -0.365 -0.406
RESID 7 (V): 1.497 -0.225 0.935 0.468 -0.366 0.527
RESID 8 (R): 0.028 -0.015 0.005 0.581 -0.874 0.042
RESID 9 (G): 2.146 ----- -0.024 0.426 ----- 0.422
RESID 10 (L): -4.214 -0.003 0.326 -0.354 0.668 -0.532
RESID 11 (E): 1.683 0.195 -0.267 -0.359 1.326 0.038
RESID 12 (N): 0.265 0.375 0.815 0.523 -0.195 0.292
RESID 13 (V): -1.027 -0.038 0.033 0.642 1.306 0.513
RESID 14 (E): 0.543 -0.048 -0.054 -0.037 -1.960 -0.030
RESID 15 (A): 0.402 -0.001 0.163 -1.930 1.618 0.417
RESID 16 (L): 2.374 -0.373 -0.534 -0.566 1.109 0.197
RESID 17 (E): 2.324 0.094 -1.176 0.740 0.389 -0.353
RESID 18 (G): 7.694 ----- 0.094 -0.799 ----- 1.573
RESID 19 (G): 8.762 ----- -1.321 -0.182 ----- 1.288
RESID 20 (E): -5.284 0.466 1.080 -1.262 0.837 -0.549
RESID 21 (A): -6.461 -0.237 -1.606 -0.240 3.048 0.488
RESID 22 (L): 1.828 -0.063 -1.178 -0.530 0.244 -0.306
RESID 23 (F): 0.363 0.645 -1.973 -0.101 2.408 0.737
RESID 24 (E): -4.698 0.644 -0.427 -1.137 3.439 -0.246
RESID 25 (C): -3.101 0.193 -0.981 -2.158 -0.836 0.569
RESID 26 (Q): 0.159 0.160 -0.045 -0.573 0.621 0.068
RESID 27 (L): 3.380 0.463 0.765 -0.752 -1.911 1.071
RESID 28 (S): -4.871 -0.331 3.303 2.649 0.908 0.492
RESID 29 (Q): -4.519 0.618 -0.410 -2.294 -1.674 0.856
RESID 30 (P): ----- -0.623 ----- -0.052 0.655 -----
RESID 31 (E): 2.665 -0.242 -0.420 0.601 -0.521 0.056
RESID 32 (V): -6.840 -0.107 1.342 -2.613 0.641 -0.360
RESID 33 (A): -4.267 0.348 1.293 1.018 2.738 0.003
RESID 34 (A): 0.907 -0.119 0.059 0.454 -0.902 0.333
RESID 35 (H): ----- -0.353 ----- 0.742 0.860 -----
RESID 36 (T): -0.806 -0.445 -2.689 -0.141 3.420 -0.217
RESID 37 (W): -4.994 0.469 1.334 -0.875 1.887 -0.366
RESID 38 (L): -2.758 -0.344 -0.030 0.110 2.479 1.775
RESID 39 (L): -2.075 0.165 1.106 -1.014 -2.086 -0.092
RESID 40 (D): 8.558 -0.295 -1.896 3.889 -1.872 1.880
RESID 41 (D): 5.957 -0.067 ----- ----- ----- -1.338
RESID 42 (E): 3.800 0.217 -0.310 -0.126 -0.670 -0.167
RESID 43 (P): ----- 0.682 ----- -0.068 -0.244 -----
RESID 44 (V): -3.146 0.021 -0.823 0.220 3.017 0.250
RESID 45 (R): -2.807 0.451 -1.240 -2.684 -0.136 0.165
RESID 46 (T): 6.706 0.318 -0.165 0.457 1.286 0.501
RESID 47 (S): 6.113 0.015 -0.267 0.978 0.390 1.429
RESID 48 (E): -1.635 0.116 -0.026 0.263 -0.413 0.345
RESID 49 (N): -1.343 0.347 -0.277 -0.760 1.925 0.058
RESID 50 (A): 3.165 0.842 0.378 -0.349 1.035 -0.167
RESID 51 (E): -0.730 -0.028 -0.150 -0.790 -0.397 0.916
RESID 52 (V): 0.920 0.180 0.701 0.762 0.174 -0.470
RESID 53 (V): 6.686 -0.007 1.542 -0.147 1.671 0.760
RESID 54 (F): 0.883 0.903 0.660 -0.846 -0.288 0.224
RESID 55 (F): -1.488 0.346 1.295 0.262 2.632 1.508
RESID 56 (E): 2.281 0.006 0.867 -1.820 -0.354 0.712
RESID 57 (N): -4.059 -0.172 -1.934 0.892 -0.544 0.433
RESID 58 (G): 0.746 ----- ----- -0.910 ----- -0.890
RESID 59 (L): -0.739 -0.151 -1.477 -0.471 1.250 0.069
RESID 60 (R): 0.624 0.199 -0.982 0.035 -0.294 -0.164
RESID 61 (H): 5.780 -0.010 -0.132 0.919 2.927 0.311
RESID 62 (L): -0.739 0.681 -1.646 0.825 2.458 0.505
RESID 63 (L): -0.981 -0.138 -0.898 -1.430 -1.843 0.019
RESID 64 (L): -1.325 -0.016 0.898 0.103 0.653 0.839
RESID 65 (L): -2.540 0.365 0.093 -0.982 1.650 1.002
RESID 66 (K): -4.482 0.161 -2.017 -0.083 2.575 0.462
RESID 67 (N): -1.402 -0.411 1.482 0.426 -1.141 0.049
RESID 68 (L): -4.672 -0.302 1.309 1.150 2.867 0.423
RESID 69 (R): -1.843 0.084 -0.022 -0.895 1.234 1.538
RESID 70 (P): ----- -0.399 -0.545 0.856 -0.410 -----
RESID 71 (Q): -5.685 0.242 -2.185 -1.392 0.368 0.431
RESID 72 (D): 2.747 0.552 -1.270 -0.205 0.715 -0.139
RESID 73 (S): -1.357 0.537 2.071 0.375 0.785 -0.429
RESID 74 (C): -2.611 0.328 -0.828 -0.307 -1.008 0.339
RESID 75 (R): 1.183 -0.182 1.103 0.435 -1.514 -0.278
RESID 76 (V): 6.049 0.229 1.183 0.772 0.100 1.226
RESID 77 (T): 1.375 0.204 -0.382 1.569 1.284 1.023
RESID 78 (F): 0.608 0.058 0.278 2.268 -1.148 0.826
RESID 79 (L): -3.196 0.101 0.865 -0.061 1.135 -0.220
RESID 80 (A): -6.061 -0.660 -0.230 1.192 -0.168 0.737
RESID 81 (G): 3.540 ----- -0.055 2.349 ----- 0.501
RESID 82 (D): 4.061 0.040 0.672 -0.588 0.763 0.203
RESID 83 (M): 3.342 -0.130 0.402 1.023 -1.637 0.289
RESID 84 (V): -2.636 0.757 -0.219 0.405 1.968 -0.275
RESID 85 (T): 1.526 -0.265 -2.130 -0.164 -1.798 0.619
RESID 86 (S): -0.044 0.790 -0.355 -0.799 0.712 -0.215
RESID 87 (A): -0.629 0.001 -0.807 0.369 0.618 0.919
RESID 88 (F): -1.384 0.588 -0.836 -0.001 1.714 0.626
RESID 89 (L): 3.581 0.400 0.105 -0.483 -1.208 0.914
RESID 90 (T): 1.845 -0.624 -0.105 0.189 -0.529 0.466
RESID 91 (V): 0.025 -0.693 0.530 -1.040 7.606 0.204
RESID 92 (R): -1.619 -0.380 1.042 1.486 -2.737 0.477
RESID 93 (G): 0.992 ----- -0.629 0.517 ----- 0.324
RESID 95 (L): ----- -0.721 -1.059 -2.439 0.303 -----
RESID 96 (E): 4.567 -0.220 1.183 1.753 -2.254 -0.394
RESID 97 (H): 0.740 -0.705 1.821 1.245 0.089 0.180
DATA CS_STAT_INFO N RMS: 3.615 ppm Count: 90 Average Difference: 0.002 +/- 3.636 ppm
DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 101 Average Difference: -0.064 +/- 0.396 ppm
DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 90 Average Difference: 0.066 +/- 1.168 ppm
DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 94 Average Difference: 0.049 +/- 1.115 ppm
DATA CS_STAT_INFO CB RMS: 1.749 ppm Count: 88 Average Difference: -0.427 +/- 1.705 ppm
DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 90 Average Difference: -0.322 +/- 0.585 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 126.624 -0.524
RESID 2 (A): HA 4.374 4.374 4.788 -0.414
RESID 2 (A): C 177.500 177.500 176.364 1.136
RESID 2 (A): CA 52.400 52.400 52.565 -0.165
RESID 2 (A): CB 19.200 19.200 19.948 -0.747
RESID 2 (A): H 8.204 8.204 8.725 -0.520
RESID 3 (K): N 121.500 121.500 118.067 3.433
RESID 3 (K): HA 4.250 4.250 4.436 -0.186
RESID 3 (K): C 176.100 176.100 173.357 2.743
RESID 3 (K): CA 56.200 56.200 56.002 0.198
RESID 3 (K): CB 32.800 32.800 33.868 -1.068
RESID 3 (K): H 8.364 8.364 7.717 0.647
RESID 4 (N): N 122.700 122.700 120.313 2.387
RESID 4 (N): HA 4.554 4.554 5.524 -0.970
RESID 4 (N): C 174.600 174.600 174.496 0.104
RESID 4 (N): CA 51.900 51.900 52.214 -0.314
RESID 4 (N): CB 38.300 38.300 40.266 -1.966
RESID 4 (N): H 8.534 8.534 8.462 0.072
RESID 5 (T): N 113.900 113.900 119.661 -5.761
RESID 5 (T): HA 4.463 4.463 4.353 0.110
RESID 5 (T): C 172.200 172.200 173.446 -1.246
RESID 5 (T): CA 60.400 60.400 62.023 -1.623
RESID 5 (T): CB 72.700 72.700 71.212 1.488
RESID 5 (T): H 8.886 8.886 8.201 0.685
RESID 6 (V): N 121.100 121.100 128.682 -7.582
RESID 6 (V): HA 3.980 3.980 3.887 0.093
RESID 6 (V): C 172.200 172.200 175.293 -3.093
RESID 6 (V): CA 62.500 62.500 63.368 -0.869
RESID 6 (V): CB 31.400 31.400 32.157 -0.757
RESID 6 (V): H 8.428 8.428 8.731 -0.303
RESID 7 (V): N 129.400 129.400 128.008 1.392
RESID 7 (V): HA 3.980 3.980 4.251 -0.271
RESID 7 (V): C 176.500 176.500 175.280 1.220
RESID 7 (V): CA 64.400 64.400 63.815 0.585
RESID 7 (V): CB 32.300 32.300 32.929 -0.629
RESID 7 (V): H 8.860 8.860 8.688 0.172
RESID 8 (R): N 120.500 120.500 120.698 -0.198
RESID 8 (R): HA 4.558 4.558 4.528 0.030
RESID 8 (R): C 174.800 174.800 174.875 -0.075
RESID 8 (R): CA 56.300 56.300 55.146 1.154
RESID 8 (R): CB 32.500 32.500 32.885 -0.385
RESID 8 (R): H 7.724 7.724 7.510 0.214
RESID 9 (G): N 112.800 112.800 111.264 1.536
RESID 9 (G): C 173.300 173.300 173.595 -0.295
RESID 9 (G): CA 43.800 43.800 43.575 0.225
RESID 9 (G): H 8.727 8.727 8.332 0.395
RESID 10 (L): N 115.400 115.400 119.582 -4.182
RESID 10 (L): HA 4.460 4.460 4.446 0.014
RESID 10 (L): C 177.000 177.000 176.477 0.523
RESID 10 (L): CA 55.100 55.100 55.587 -0.487
RESID 10 (L): CB 43.500 43.500 42.519 0.981
RESID 10 (L): H 7.851 7.851 8.419 -0.568
RESID 11 (E): N 120.400 120.400 118.213 2.187
RESID 11 (E): HA 4.726 4.726 4.431 0.295
RESID 11 (E): C 175.100 175.100 174.178 0.922
RESID 11 (E): CA 54.200 54.200 54.544 -0.343
RESID 11 (E): CB 32.700 32.700 31.452 1.248
RESID 11 (E): H 8.507 8.507 8.408 0.099
RESID 12 (N): N 118.600 118.600 118.487 0.113
RESID 12 (N): HA 5.113 5.113 4.927 0.186
RESID 12 (N): C 176.100 176.100 175.449 0.651
RESID 12 (N): CA 53.800 53.800 53.509 0.291
RESID 12 (N): CB 38.700 38.700 39.082 -0.382
RESID 12 (N): H 8.770 8.770 8.474 0.296
RESID 13 (V): N 120.300 120.300 123.690 -3.390
RESID 13 (V): HA 4.253 4.253 4.256 -0.003
RESID 13 (V): C 174.200 174.200 174.386 -0.186
RESID 13 (V): CA 62.200 62.200 61.048 1.152
RESID 13 (V): CB 36.200 36.200 34.818 1.382
RESID 13 (V): H 8.583 8.583 8.050 0.533
RESID 14 (E): N 128.100 128.100 126.133 1.967
RESID 14 (E): HA 5.250 5.250 4.814 0.436
RESID 14 (E): C 174.700 174.700 175.187 -0.487
RESID 14 (E): CA 54.900 54.900 55.348 -0.448
RESID 14 (E): CB 30.700 30.700 32.201 -1.501
RESID 14 (E): H 8.545 8.545 8.549 -0.004
RESID 15 (A): N 128.800 128.800 121.719 7.081
RESID 15 (A): HA 4.760 4.760 4.729 0.031
RESID 15 (A): C 175.100 175.100 175.255 -0.155
RESID 15 (A): CA 49.700 49.700 51.572 -1.872
RESID 15 (A): CB 23.500 23.500 21.517 1.983
RESID 15 (A): H 9.050 9.050 8.064 0.986
RESID 16 (L): N 121.300 121.300 119.884 1.416
RESID 16 (L): HA 4.710 4.710 4.667 0.043
RESID 16 (L): C 176.600 176.600 175.703 0.897
RESID 16 (L): CA 53.300 53.300 53.552 -0.252
RESID 16 (L): CB 44.000 44.000 46.310 -2.310
RESID 16 (L): H 8.530 8.530 8.615 -0.085
RESID 17 (E): N 121.300 121.300 123.622 -2.322
RESID 17 (E): HA 4.260 4.260 3.903 0.357
RESID 17 (E): C 176.700 176.700 177.534 -0.834
RESID 17 (E): CA 57.900 57.900 57.979 -0.079
RESID 17 (E): CB 29.800 29.800 29.733 0.067
RESID 17 (E): H 8.040 8.040 8.367 -0.327
RESID 18 (G): N 116.500 116.500 114.263 2.237
RESID 18 (G): C 174.900 174.900 173.610 1.290
RESID 18 (G): CA 44.900 44.900 44.977 -0.077
RESID 18 (G): H 9.925 9.925 8.591 1.334
RESID 19 (G): N 116.500 116.500 106.851 9.649
RESID 19 (G): C 171.000 171.000 172.525 -1.525
RESID 19 (G): CA 43.600 43.600 44.304 -0.704
RESID 19 (G): H 8.669 8.669 7.851 0.818
RESID 20 (E): N 113.700 113.700 116.496 -2.796
RESID 20 (E): HA 5.336 5.336 4.995 0.341
RESID 20 (E): C 175.600 175.600 174.291 1.309
RESID 20 (E): CA 53.500 53.500 54.650 -1.150
RESID 20 (E): CB 33.600 33.600 32.987 0.613
RESID 20 (E): H 7.760 7.760 8.409 -0.649
RESID 21 (A): N 120.400 120.400 120.452 -0.052
RESID 21 (A): HA 4.491 4.491 4.703 -0.212
RESID 21 (A): C 173.400 173.400 175.233 -1.833
RESID 21 (A): CA 51.100 51.100 52.002 -0.902
RESID 21 (A): CB 25.000 25.000 21.635 3.365
RESID 21 (A): H 8.846 8.846 7.890 0.956
RESID 22 (L): N 123.800 123.800 120.788 3.012
RESID 22 (L): HA 5.236 5.236 5.017 0.219
RESID 22 (L): C 175.000 175.000 175.953 -0.953
RESID 22 (L): CA 53.800 53.800 54.758 -0.958
RESID 22 (L): CB 45.000 45.000 44.422 0.578
RESID 22 (L): H 7.974 7.974 8.284 -0.310
RESID 23 (F): N 124.700 124.700 124.354 0.346
RESID 23 (F): HA 5.430 5.430 4.837 0.593
RESID 23 (F): C 173.200 173.200 175.064 -1.864
RESID 23 (F): CA 57.400 57.400 57.155 0.245
RESID 23 (F): CB 42.600 42.600 41.089 1.511
RESID 23 (F): H 9.272 9.272 8.334 0.938
RESID 24 (E): N 121.500 121.500 125.621 -4.121
RESID 24 (E): HA 5.780 5.780 5.014 0.766
RESID 24 (E): C 175.400 175.400 175.390 0.010
RESID 24 (E): CA 54.800 54.800 55.522 -0.722
RESID 24 (E): CB 34.300 34.300 30.831 3.469
RESID 24 (E): H 8.612 8.612 8.732 -0.120
RESID 25 (C): N 119.800 119.800 121.275 -1.475
RESID 25 (C): HA 5.035 5.035 4.861 0.174
RESID 25 (C): C 172.400 172.400 173.613 -1.213
RESID 25 (C): CA 55.700 55.700 56.988 -1.288
RESID 25 (C): CB 30.900 30.900 31.393 -0.493
RESID 25 (C): H 9.201 9.201 8.263 0.938
RESID 26 (Q): N 121.800 121.800 121.809 -0.009
RESID 26 (Q): HA 5.418 5.418 5.166 0.252
RESID 26 (Q): C 174.700 174.700 174.650 0.050
RESID 26 (Q): CA 54.000 54.000 54.409 -0.409
RESID 26 (Q): CB 32.300 32.300 31.008 1.292
RESID 26 (Q): H 8.705 8.705 8.707 -0.002
RESID 27 (L): N 127.800 127.800 126.364 1.436
RESID 27 (L): HA 5.200 5.200 4.769 0.431
RESID 27 (L): C 176.300 176.300 175.175 1.125
RESID 27 (L): CA 53.100 53.100 53.594 -0.494
RESID 27 (L): CB 43.900 43.900 45.357 -1.457
RESID 27 (L): H 9.326 9.326 8.103 1.223
RESID 28 (S): N 113.100 113.100 121.459 -8.359
RESID 28 (S): HA 4.276 4.276 4.533 -0.257
RESID 28 (S): C 176.300 176.300 172.645 3.655
RESID 28 (S): CA 60.100 60.100 58.093 2.007
RESID 28 (S): CB 63.500 63.500 62.699 0.801
RESID 28 (S): H 8.834 8.834 8.460 0.374
RESID 29 (Q): N 121.400 121.400 124.614 -3.214
RESID 29 (Q): HA 5.403 5.403 4.822 0.581
RESID 29 (Q): C 172.800 172.800 173.953 -1.153
RESID 29 (Q): CA 52.300 52.300 54.751 -2.451
RESID 29 (Q): CB 29.100 29.100 31.167 -2.067
RESID 29 (Q): H 8.671 8.671 7.940 0.731
RESID 30 (P): HA 3.870 3.870 4.667 -0.797
RESID 30 (P): CA 63.600 63.600 63.103 0.497
RESID 30 (P): CB 32.400 32.400 30.685 1.715
RESID 31 (E): N 121.500 121.500 118.901 2.599
RESID 31 (E): HA 4.456 4.456 4.528 -0.072
RESID 31 (E): C 174.000 174.000 174.442 -0.442
RESID 31 (E): CA 55.600 55.600 55.186 0.414
RESID 31 (E): CB 32.400 32.400 33.178 -0.778
RESID 31 (E): H 7.745 7.745 8.096 -0.351
RESID 32 (V): N 114.400 114.400 117.552 -3.152
RESID 32 (V): HA 4.092 4.092 4.491 -0.399
RESID 32 (V): C 175.700 175.700 174.497 1.203
RESID 32 (V): CA 60.100 60.100 61.603 -1.503
RESID 32 (V): CB 32.400 32.400 33.386 -0.986
RESID 32 (V): H 8.135 8.135 8.425 -0.290
RESID 33 (A): N 125.700 125.700 131.168 -5.468
RESID 33 (A): HA 4.850 4.850 4.323 0.527
RESID 33 (A): C 177.800 177.800 176.793 1.007
RESID 33 (A): CA 53.700 53.700 52.280 1.420
RESID 33 (A): CB 22.300 22.300 19.621 2.679
RESID 33 (A): H 8.727 8.727 8.591 0.136
RESID 34 (A): N 123.100 123.100 121.925 1.175
RESID 34 (A): HA 4.260 4.260 4.367 -0.107
RESID 34 (A): C 176.500 176.500 174.936 1.564
RESID 34 (A): CA 51.900 51.900 51.721 0.179
RESID 34 (A): CB 19.300 19.300 19.800 -0.500
RESID 34 (A): H 8.244 8.244 7.623 0.621
RESID 35 (H): HA 4.560 4.560 5.039 -0.479
RESID 35 (H): CA 55.700 55.700 54.907 0.793
RESID 35 (H): CB 32.000 32.000 31.823 0.177
RESID 36 (T): N 117.700 117.700 119.831 -2.131
RESID 36 (T): HA 4.221 4.221 4.688 -0.467
RESID 36 (T): C 170.500 170.500 173.049 -2.549
RESID 36 (T): CA 62.000 62.000 61.690 0.310
RESID 36 (T): CB 72.600 72.600 70.546 2.054
RESID 36 (T): H 8.244 8.244 8.290 -0.046
RESID 37 (W): N 124.900 124.900 129.223 -4.323
RESID 37 (W): HA 5.465 5.465 5.102 0.363
RESID 37 (W): C 176.000 176.000 174.116 1.884
RESID 37 (W): CA 55.700 55.700 56.165 -0.465
RESID 37 (W): CB 31.500 31.500 31.291 0.209
RESID 37 (W): H 8.729 8.729 8.915 -0.186
RESID 38 (L): N 120.900 120.900 128.514 -7.614
RESID 38 (L): HA 4.420 4.420 4.749 -0.329
RESID 38 (L): C 176.000 176.000 175.744 0.256
RESID 38 (L): CA 54.000 54.000 54.505 -0.505
RESID 38 (L): CB 45.800 45.800 43.615 2.185
RESID 38 (L): H 9.631 9.631 8.214 1.417
RESID 39 (L): N 120.200 120.200 122.791 -2.591
RESID 39 (L): HA 4.960 4.960 4.773 0.187
RESID 39 (L): C 178.000 178.000 176.769 1.231
RESID 39 (L): CA 53.400 53.400 54.278 -0.878
RESID 39 (L): CB 39.600 39.600 41.610 -2.010
RESID 39 (L): H 8.465 8.465 8.618 -0.153
RESID 40 (D): N 126.400 126.400 117.975 8.425
RESID 40 (D): HA 4.190 4.190 4.470 -0.280
RESID 40 (D): C 175.200 175.200 177.109 -1.909
RESID 40 (D): CA 57.100 57.100 53.192 3.908
RESID 40 (D): CB 39.400 39.400 41.249 -1.849
RESID 40 (D): H 9.825 9.825 8.072 1.753
RESID 41 (D): N 125.700 125.700 116.447 9.253
RESID 41 (D): HA 4.480 4.480 4.421 0.059
RESID 41 (D): H 7.359 7.359 8.738 -1.379
RESID 42 (E): N 122.700 122.700 119.050 3.650
RESID 42 (E): HA 4.939 4.939 4.711 0.228
RESID 42 (E): C 173.900 173.900 174.020 -0.120
RESID 42 (E): CA 52.900 52.900 53.033 -0.133
RESID 42 (E): CB 31.300 31.300 31.915 -0.615
RESID 42 (E): H 8.107 8.107 8.401 -0.294
RESID 43 (P): HA 5.000 5.000 4.386 0.614
RESID 43 (P): CA 62.700 62.700 62.730 -0.030
RESID 43 (P): CB 32.000 32.000 32.250 -0.250
RESID 44 (V): N 122.800 122.800 123.936 -1.136
RESID 44 (V): HA 4.161 4.161 4.029 0.132
RESID 44 (V): C 173.700 173.700 175.043 -1.343
RESID 44 (V): CA 61.300 61.300 62.692 -1.392
RESID 44 (V): CB 33.600 33.600 29.856 3.744
RESID 44 (V): H 8.416 8.416 8.479 -0.063
RESID 45 (R): N 124.800 124.800 127.150 -2.350
RESID 45 (R): HA 4.884 4.884 4.405 0.479
RESID 45 (R): C 174.200 174.200 175.445 -1.245
RESID 45 (R): CA 54.000 54.000 56.850 -2.850
RESID 45 (R): CB 31.500 31.500 31.269 0.231
RESID 45 (R): H 8.141 8.141 7.822 0.319
RESID 46 (T): N 118.400 118.400 112.063 6.337
RESID 46 (T): HA 4.230 4.230 3.976 0.254
RESID 46 (T): C 174.400 174.400 174.042 0.358
RESID 46 (T): CA 64.200 64.200 63.925 0.275
RESID 46 (T): CB 69.200 69.200 67.545 1.655
RESID 46 (T): H 8.621 8.621 8.028 0.593
RESID 47 (S): N 121.800 121.800 116.697 5.103
RESID 47 (S): HA 4.753 4.753 4.752 0.001
RESID 47 (S): C 174.800 174.800 175.569 -0.769
RESID 47 (S): CA 58.300 58.300 57.247 1.053
RESID 47 (S): CB 64.600 64.600 65.202 -0.602
RESID 47 (S): H 9.390 9.390 8.021 1.369
RESID 48 (E): N 119.900 119.900 119.965 -0.065
RESID 48 (E): HA 4.090 4.090 4.090 0.000
RESID 48 (E): C 176.800 176.800 177.718 -0.918
RESID 48 (E): CA 59.700 59.700 59.074 0.626
RESID 48 (E): CB 29.100 29.100 29.524 -0.424
RESID 48 (E): H 9.136 9.136 8.679 0.457
RESID 49 (N): N 113.000 113.000 116.102 -3.102
RESID 49 (N): HA 4.890 4.890 4.573 0.317
RESID 49 (N): C 173.800 173.800 173.947 -0.147
RESID 49 (N): CA 52.700 52.700 53.956 -1.256
RESID 49 (N): CB 39.600 39.600 38.517 1.083
RESID 49 (N): H 8.223 8.223 7.783 0.440
RESID 50 (A): N 123.500 123.500 118.207 5.293
RESID 50 (A): HA 5.385 5.385 4.641 0.744
RESID 50 (A): C 175.000 175.000 174.610 0.390
RESID 50 (A): CA 52.000 52.000 52.072 -0.072
RESID 50 (A): CB 21.700 21.700 20.777 0.923
RESID 50 (A): H 7.446 7.446 7.307 0.139
RESID 51 (E): N 122.200 122.200 122.749 -0.549
RESID 51 (E): HA 4.630 4.630 4.569 0.061
RESID 51 (E): C 174.000 174.000 174.172 -0.172
RESID 51 (E): CA 55.300 55.300 56.260 -0.960
RESID 51 (E): CB 33.100 33.100 33.282 -0.182
RESID 51 (E): H 9.148 9.148 7.962 1.186
RESID 52 (V): N 124.100 124.100 123.388 0.712
RESID 52 (V): HA 4.560 4.560 4.280 0.280
RESID 52 (V): C 176.000 176.000 175.165 0.835
RESID 52 (V): CA 61.400 61.400 61.382 0.018
RESID 52 (V): CB 33.300 33.300 32.717 0.584
RESID 52 (V): H 7.990 7.990 8.365 -0.375
RESID 53 (V): N 123.600 123.600 121.881 1.719
RESID 53 (V): HA 4.560 4.560 4.532 0.028
RESID 53 (V): C 174.700 174.700 173.841 0.859
RESID 53 (V): CA 60.300 60.300 60.211 0.089
RESID 53 (V): CB 36.800 36.800 35.984 0.816
RESID 53 (V): H 8.972 8.972 8.317 0.655
RESID 54 (F): N 119.000 119.000 124.760 -5.760
RESID 54 (F): HA 5.238 5.238 4.759 0.479
RESID 54 (F): C 173.200 173.200 175.075 -1.875
RESID 54 (F): CA 55.900 55.900 56.833 -0.933
RESID 54 (F): CB 40.900 40.900 40.942 -0.042
RESID 54 (F): H 7.507 7.507 8.514 -1.007
RESID 55 (F): N 117.400 117.400 120.234 -2.834
RESID 55 (F): HA 5.008 5.008 4.693 0.315
RESID 55 (F): C 176.600 176.600 175.131 1.469
RESID 55 (F): CA 56.800 56.800 57.431 -0.631
RESID 55 (F): CB 43.800 43.800 42.434 1.366
RESID 55 (F): H 9.279 9.279 8.037 1.242
RESID 56 (E): N 120.300 120.300 121.896 -1.596
RESID 56 (E): HA 3.959 3.959 3.835 0.124
RESID 56 (E): C 177.300 177.300 176.019 1.281
RESID 56 (E): CA 56.000 56.000 57.524 -1.524
RESID 56 (E): CB 27.400 27.400 29.191 -1.791
RESID 56 (E): H 9.731 9.731 9.113 0.618
RESID 57 (N): N 111.600 111.600 114.110 -2.510
RESID 57 (N): HA 4.296 4.296 4.517 -0.221
RESID 57 (N): C 173.300 173.300 174.999 -1.699
RESID 57 (N): CA 54.300 54.300 53.478 0.821
RESID 57 (N): CB 37.600 37.600 37.668 -0.068
RESID 57 (N): H 9.146 9.146 8.740 0.406
RESID 58 (G): N 103.500 103.500 103.123 0.377
RESID 58 (G): CA 45.000 45.000 45.577 -0.577
RESID 58 (G): H 7.356 7.356 8.100 -0.744
RESID 59 (L): N 119.800 119.800 121.384 -1.584
RESID 59 (L): HA 4.299 4.299 4.042 0.257
RESID 59 (L): C 175.600 175.600 175.603 -0.003
RESID 59 (L): CA 56.600 56.600 56.533 0.067
RESID 59 (L): CB 43.500 43.500 42.790 0.710
RESID 59 (L): H 7.341 7.341 7.274 0.067
RESID 60 (R): N 116.700 116.700 116.143 0.557
RESID 60 (R): HA 5.211 5.211 4.881 0.330
RESID 60 (R): C 173.700 173.700 174.562 -0.862
RESID 60 (R): CA 54.800 54.800 54.001 0.799
RESID 60 (R): CB 33.900 33.900 30.733 3.167
RESID 60 (R): H 7.188 7.188 7.142 0.046
RESID 61 (H): N 126.500 126.500 121.974 4.526
RESID 61 (H): HA 4.840 4.840 4.353 0.487
RESID 61 (H): C 173.600 173.600 174.456 -0.856
RESID 61 (H): CA 56.800 56.800 56.701 0.099
RESID 61 (H): CB 35.900 35.900 30.508 5.392
RESID 61 (H): H 8.824 8.824 7.796 1.028
RESID 62 (L): N 124.100 124.100 125.364 -1.264
RESID 62 (L): HA 5.630 5.630 5.073 0.557
RESID 62 (L): C 173.200 173.200 175.129 -1.929
RESID 62 (L): CA 55.000 55.000 53.698 1.302
RESID 62 (L): CB 47.000 47.000 44.354 2.646
RESID 62 (L): H 9.040 9.040 8.418 0.622
RESID 63 (L): N 124.200 124.200 126.289 -2.089
RESID 63 (L): HA 4.521 4.521 4.605 -0.084
RESID 63 (L): C 173.600 173.600 174.728 -1.128
RESID 63 (L): CA 52.800 52.800 53.646 -0.846
RESID 63 (L): CB 42.700 42.700 43.885 -1.185
RESID 63 (L): H 8.350 8.350 8.056 0.294
RESID 64 (L): N 128.100 128.100 128.430 -0.330
RESID 64 (L): HA 5.200 5.200 5.513 -0.313
RESID 64 (L): C 175.400 175.400 174.804 0.596
RESID 64 (L): CA 53.500 53.500 53.040 0.460
RESID 64 (L): CB 44.700 44.700 44.781 -0.081
RESID 64 (L): H 8.765 8.765 7.784 0.981
RESID 65 (L): N 125.700 125.700 125.189 0.511
RESID 65 (L): HA 5.110 5.110 4.767 0.343
RESID 65 (L): C 175.900 175.900 176.529 -0.629
RESID 65 (L): CA 53.100 53.100 53.844 -0.744
RESID 65 (L): CB 45.100 45.100 44.091 1.009
RESID 65 (L): H 9.023 9.023 8.173 0.850
RESID 66 (K): N 118.000 118.000 118.078 -0.078
RESID 66 (K): HA 4.777 4.777 4.659 0.118
RESID 66 (K): C 174.700 174.700 175.187 -0.487
RESID 66 (K): CA 54.700 54.700 55.352 -0.652
RESID 66 (K): CB 36.700 36.700 35.963 0.737
RESID 66 (K): H 8.175 8.175 8.192 -0.017
RESID 67 (N): N 115.900 115.900 117.071 -1.171
RESID 67 (N): HA 4.006 4.006 4.309 -0.303
RESID 67 (N): C 176.200 176.200 175.061 1.139
RESID 67 (N): CA 53.900 53.900 53.736 0.164
RESID 67 (N): CB 36.700 36.700 37.259 -0.559
RESID 67 (N): H 8.667 8.667 8.664 0.003
RESID 68 (L): N 115.500 115.500 117.815 -2.315
RESID 68 (L): HA 4.020 4.020 4.151 -0.131
RESID 68 (L): C 177.700 177.700 176.518 1.182
RESID 68 (L): CA 56.400 56.400 56.566 -0.166
RESID 68 (L): CB 43.700 43.700 42.374 1.326
RESID 68 (L): H 7.794 7.794 7.275 0.519
RESID 69 (R): N 122.400 122.400 119.680 2.720
RESID 69 (R): HA 4.790 4.790 5.022 -0.232
RESID 69 (R): C 175.100 175.100 174.521 0.579
RESID 69 (R): CA 53.100 53.100 53.365 -0.265
RESID 69 (R): CB 30.500 30.500 30.300 0.200
RESID 69 (R): H 9.456 9.456 8.155 1.301
RESID 70 (P): HA 4.173 4.173 4.425 -0.252
RESID 70 (P): C 178.300 178.300 178.671 -0.371
RESID 70 (P): CA 66.000 66.000 65.062 0.938
RESID 70 (P): CB 31.600 31.600 32.087 -0.487
RESID 71 (Q): N 114.200 114.200 119.278 -5.078
RESID 71 (Q): HA 4.263 4.263 3.977 0.286
RESID 71 (Q): C 175.400 175.400 176.808 -1.408
RESID 71 (Q): CA 57.400 57.400 58.968 -1.568
RESID 71 (Q): CB 28.000 28.000 27.724 0.276
RESID 71 (Q): H 8.810 8.810 8.512 0.298
RESID 72 (D): N 120.500 120.500 117.947 2.553
RESID 72 (D): HA 5.012 5.012 4.407 0.605
RESID 72 (D): C 175.300 175.300 176.182 -0.882
RESID 72 (D): CA 55.500 55.500 56.290 -0.790
RESID 72 (D): CB 41.500 41.500 40.352 1.148
RESID 72 (D): H 8.354 8.354 8.535 -0.181
RESID 73 (S): N 114.500 114.500 114.629 -0.129
RESID 73 (S): HA 4.842 4.842 4.287 0.555
RESID 73 (S): C 175.400 175.400 173.737 1.663
RESID 73 (S): CA 60.900 60.900 60.199 0.701
RESID 73 (S): CB 64.000 64.000 63.714 0.286
RESID 73 (S): H 7.385 7.385 7.739 -0.354
RESID 74 (C): N 119.400 119.400 120.833 -1.433
RESID 74 (C): HA 4.984 4.984 4.659 0.325
RESID 74 (C): C 172.000 172.000 172.561 -0.561
RESID 74 (C): CA 57.100 57.100 57.907 -0.807
RESID 74 (C): CB 29.600 29.600 29.025 0.575
RESID 74 (C): H 8.633 8.633 8.152 0.481
RESID 75 (R): N 122.700 122.700 121.933 0.767
RESID 75 (R): HA 4.264 4.264 4.488 -0.224
RESID 75 (R): C 175.700 175.700 175.604 0.096
RESID 75 (R): CA 56.100 56.100 55.663 0.436
RESID 75 (R): CB 30.300 30.300 31.431 -1.131
RESID 75 (R): H 7.987 7.987 8.212 -0.225
RESID 76 (V): N 132.600 132.600 126.671 5.929
RESID 76 (V): HA 4.650 4.650 4.322 0.328
RESID 76 (V): C 175.000 175.000 174.108 0.892
RESID 76 (V): CA 61.900 61.900 61.632 0.268
RESID 76 (V): CB 33.600 33.600 34.202 -0.602
RESID 76 (V): H 9.191 9.191 8.150 1.041
RESID 77 (T): N 122.300 122.300 122.787 -0.487
RESID 77 (T): HA 4.980 4.980 4.869 0.111
RESID 77 (T): C 171.700 171.700 172.347 -0.647
RESID 77 (T): CA 61.600 61.600 61.485 0.115
RESID 77 (T): CB 72.300 72.300 71.665 0.635
RESID 77 (T): H 8.962 8.962 8.544 0.418
RESID 78 (F): N 127.400 127.400 127.698 -0.298
RESID 78 (F): HA 4.490 4.490 4.249 0.241
RESID 78 (F): C 172.200 172.200 172.226 -0.026
RESID 78 (F): CA 56.800 56.800 55.799 1.001
RESID 78 (F): CB 40.400 40.400 41.476 -1.076
RESID 78 (F): H 8.905 8.905 8.576 0.329
RESID 79 (L): N 126.800 126.800 129.881 -3.081
RESID 79 (L): HA 4.814 4.814 4.575 0.239
RESID 79 (L): C 174.800 174.800 173.746 1.054
RESID 79 (L): CA 53.000 53.000 53.140 -0.140
RESID 79 (L): CB 46.100 46.100 44.192 1.908
RESID 79 (L): H 7.906 7.906 7.925 -0.019
RESID 80 (A): N 122.500 122.500 128.287 -5.787
RESID 80 (A): HA 4.108 4.108 4.643 -0.535
RESID 80 (A): C 176.900 176.900 177.465 -0.565
RESID 80 (A): CA 51.600 51.600 49.908 1.692
RESID 80 (A): CB 19.800 19.800 19.015 0.785
RESID 80 (A): H 7.921 7.921 7.476 0.445
RESID 81 (G): N 115.800 115.800 112.480 3.320
RESID 81 (G): C 174.500 174.500 174.064 0.436
RESID 81 (G): CA 47.300 47.300 45.673 1.627
RESID 81 (G): H 8.849 8.849 8.078 0.771
RESID 82 (D): N 126.400 126.400 120.180 6.220
RESID 82 (D): HA 4.450 4.450 4.380 0.070
RESID 82 (D): C 175.700 175.700 175.478 0.222
RESID 82 (D): CA 54.200 54.200 55.541 -1.341
RESID 82 (D): CB 40.800 40.800 40.698 0.102
RESID 82 (D): H 8.657 8.657 8.520 0.137
RESID 83 (M): N 121.900 121.900 117.677 4.223
RESID 83 (M): HA 4.405 4.405 4.613 -0.208
RESID 83 (M): C 174.400 174.400 174.262 0.138
RESID 83 (M): CA 55.700 55.700 54.640 1.060
RESID 83 (M): CB 34.100 34.100 36.315 -2.215
RESID 83 (M): H 8.087 8.087 7.116 0.971
RESID 84 (V): N 121.700 121.700 124.153 -2.453
RESID 84 (V): HA 5.010 5.010 4.456 0.554
RESID 84 (V): C 174.500 174.500 174.808 -0.308
RESID 84 (V): CA 60.400 60.400 60.142 0.258
RESID 84 (V): CB 35.300 35.300 33.497 1.803
RESID 84 (V): H 8.113 8.113 8.472 -0.359
RESID 85 (T): N 122.800 122.800 121.370 1.430
RESID 85 (T): HA 4.361 4.361 4.745 -0.384
RESID 85 (T): C 170.800 170.800 173.061 -2.261
RESID 85 (T): CA 60.600 60.600 60.653 -0.053
RESID 85 (T): CB 69.300 69.300 71.065 -1.765
RESID 85 (T): H 8.728 8.728 8.388 0.340
RESID 86 (S): N 121.300 121.300 118.742 2.558
RESID 86 (S): HA 5.853 5.853 5.088 0.765
RESID 86 (S): C 172.400 172.400 172.416 -0.016
RESID 86 (S): CA 56.900 56.900 57.578 -0.678
RESID 86 (S): CB 67.200 67.200 65.944 1.256
RESID 86 (S): H 8.229 8.229 8.372 -0.143
RESID 87 (A): N 124.800 124.800 124.991 -0.191
RESID 87 (A): HA 4.530 4.530 4.368 0.162
RESID 87 (A): C 174.100 174.100 174.948 -0.848
RESID 87 (A): CA 51.700 51.700 51.447 0.253
RESID 87 (A): CB 22.500 22.500 21.798 0.702
RESID 87 (A): H 9.240 9.240 8.124 1.116
RESID 88 (F): N 116.500 116.500 117.842 -1.342
RESID 88 (F): HA 5.170 5.170 4.744 0.426
RESID 88 (F): C 174.700 174.700 175.620 -0.920
RESID 88 (F): CA 58.500 58.500 58.512 -0.012
RESID 88 (F): CB 41.800 41.800 40.123 1.677
RESID 88 (F): H 8.878 8.878 7.888 0.990
RESID 89 (L): N 124.700 124.700 121.572 3.128
RESID 89 (L): HA 5.449 5.449 5.038 0.411
RESID 89 (L): C 176.100 176.100 175.380 0.720
RESID 89 (L): CA 53.700 53.700 54.196 -0.496
RESID 89 (L): CB 44.600 44.600 46.228 -1.628
RESID 89 (L): H 9.306 9.306 8.252 1.054
RESID 90 (T): N 124.000 124.000 119.223 4.777
RESID 90 (T): HA 4.053 4.053 4.658 -0.605
RESID 90 (T): C 172.300 172.300 173.449 -1.149
RESID 90 (T): CA 61.900 61.900 61.537 0.363
RESID 90 (T): CB 70.700 70.700 71.846 -1.146
RESID 90 (T): H 8.993 8.993 8.171 0.822
RESID 91 (V): N 126.500 126.500 123.061 3.439
RESID 91 (V): HA 4.500 4.500 4.282 0.218
RESID 91 (V): C 175.300 175.300 174.660 0.640
RESID 91 (V): CA 60.200 60.200 61.586 -1.386
RESID 91 (V): CB 42.500 42.500 33.699 8.801
RESID 91 (V): H 8.553 8.553 8.596 -0.043
RESID 92 (R): N 127.000 127.000 128.337 -1.337
RESID 92 (R): HA 4.440 4.440 4.532 -0.092
RESID 92 (R): C 175.800 175.800 175.515 0.285
RESID 92 (R): CA 54.900 54.900 55.703 -0.803
RESID 92 (R): CB 31.900 31.900 30.932 0.968
RESID 92 (R): H 8.712 8.712 8.073 0.639
RESID 93 (G): N 110.400 110.400 111.104 -0.704
RESID 93 (G): C 173.600 173.600 173.285 0.315
RESID 93 (G): CA 44.900 44.900 45.688 -0.788
RESID 93 (G): H 8.665 8.665 8.481 0.184
RESID 95 (L): HA 3.998 3.998 4.516 -0.518
RESID 95 (L): C 176.600 176.600 177.939 -1.339
RESID 95 (L): CA 53.500 53.500 54.486 -0.986
RESID 95 (L): CB 44.000 44.000 42.908 1.092
RESID 96 (E): N 121.300 121.300 122.173 -0.873
RESID 96 (E): HA 4.263 4.263 4.075 0.188
RESID 96 (E): C 176.700 176.700 176.645 0.055
RESID 96 (E): CA 57.900 57.900 57.943 -0.043
RESID 96 (E): CB 29.800 29.800 29.942 -0.142
RESID 96 (E): H 8.040 8.040 8.817 -0.777
RESID 97 (H): N 119.900 119.900 118.737 1.163
RESID 97 (H): HA 4.033 4.033 4.868 -0.835
RESID 97 (H): C 175.300 175.300 175.105 0.195
RESID 97 (H): CA 56.700 56.700 55.684 1.016
RESID 97 (H): CB 31.100 31.100 28.914 2.186
RESID 97 (H): H 8.127 8.127 8.270 -0.143
N HA C CA CB H
RESID 3 (K): 3.433 -0.186 2.743 0.198 -1.068 0.647
RESID 4 (N): 2.387 -0.970 0.104 -0.314 -1.966 0.072
RESID 5 (T): -5.761 0.110 -1.246 -1.623 1.488 0.685
RESID 6 (V): -7.582 0.093 -3.093 -0.869 -0.757 -0.303
RESID 7 (V): 1.392 -0.271 1.220 0.585 -0.629 0.172
RESID 8 (R): -0.198 0.030 -0.075 1.154 -0.385 0.214
RESID 9 (G): 1.536 ----- -0.295 0.225 ----- 0.395
RESID 10 (L): -4.182 0.014 0.523 -0.487 0.981 -0.568
RESID 11 (E): 2.187 0.295 0.922 -0.343 1.248 0.099
RESID 12 (N): 0.113 0.186 0.651 0.291 -0.382 0.296
RESID 13 (V): -3.390 -0.003 -0.186 1.152 1.382 0.533
RESID 14 (E): 1.967 0.436 -0.487 -0.448 -1.501 -0.004
RESID 15 (A): 7.081 0.031 -0.155 -1.872 1.983 0.986
RESID 16 (L): 1.416 0.043 0.897 -0.252 -2.310 -0.085
RESID 17 (E): -2.322 0.357 -0.834 -0.079 0.067 -0.327
RESID 18 (G): 2.237 ----- 1.290 -0.077 ----- 1.334
RESID 19 (G): 9.649 ----- -1.525 -0.704 ----- 0.818
RESID 20 (E): -2.796 0.341 1.309 -1.150 0.613 -0.649
RESID 21 (A): -0.052 -0.212 -1.833 -0.902 3.365 0.956
RESID 22 (L): 3.012 0.219 -0.953 -0.958 0.578 -0.310
RESID 23 (F): 0.346 0.593 -1.864 0.245 1.511 0.938
RESID 24 (E): -4.121 0.766 0.010 -0.722 3.469 -0.120
RESID 25 (C): -1.475 0.174 -1.213 -1.288 -0.493 0.938
RESID 26 (Q): -0.009 0.252 0.050 -0.409 1.292 -0.002
RESID 27 (L): 1.436 0.431 1.125 -0.494 -1.457 1.223
RESID 28 (S): -8.359 -0.257 3.655 2.007 0.801 0.374
RESID 29 (Q): -3.214 0.581 -1.153 -2.451 -2.067 0.731
RESID 30 (P): ----- -0.797 ----- 0.497 1.715 -----
RESID 31 (E): 2.599 -0.072 -0.442 0.414 -0.778 -0.351
RESID 32 (V): -3.152 -0.399 1.203 -1.503 -0.986 -0.290
RESID 33 (A): -5.468 0.527 1.007 1.420 2.679 0.136
RESID 34 (A): 1.175 -0.107 1.564 0.179 -0.500 0.621
RESID 35 (H): ----- -0.479 ----- 0.793 0.177 -----
RESID 36 (T): -2.131 -0.467 -2.549 0.310 2.054 -0.046
RESID 37 (W): -4.323 0.363 1.884 -0.465 0.209 -0.186
RESID 38 (L): -7.614 -0.329 0.256 -0.505 2.185 1.417
RESID 39 (L): -2.591 0.187 1.231 -0.878 -2.010 -0.153
RESID 40 (D): 8.425 -0.280 -1.909 3.908 -1.849 1.753
RESID 41 (D): 9.253 0.059 ----- ----- ----- -1.379
RESID 42 (E): 3.650 0.228 -0.120 -0.133 -0.615 -0.294
RESID 43 (P): ----- 0.614 ----- -0.030 -0.250 -----
RESID 44 (V): -1.136 0.132 -1.343 -1.392 3.744 -0.063
RESID 45 (R): -2.350 0.479 -1.245 -2.850 0.231 0.319
RESID 46 (T): 6.337 0.254 0.358 0.275 1.655 0.593
RESID 47 (S): 5.103 0.001 -0.769 1.053 -0.602 1.369
RESID 48 (E): -0.065 0.000 -0.918 0.626 -0.424 0.457
RESID 49 (N): -3.102 0.317 -0.147 -1.256 1.083 0.440
RESID 50 (A): 5.293 0.744 0.390 -0.072 0.923 0.139
RESID 51 (E): -0.549 0.061 -0.172 -0.960 -0.182 1.186
RESID 52 (V): 0.712 0.280 0.835 0.018 0.584 -0.375
RESID 53 (V): 1.719 0.028 0.859 0.089 0.816 0.655
RESID 54 (F): -5.760 0.479 -1.875 -0.933 -0.042 -1.007
RESID 55 (F): -2.834 0.315 1.469 -0.631 1.366 1.242
RESID 56 (E): -1.596 0.124 1.281 -1.524 -1.791 0.618
RESID 57 (N): -2.510 -0.221 -1.699 0.821 -0.068 0.406
RESID 58 (G): 0.377 ----- ----- -0.577 ----- -0.744
RESID 59 (L): -1.584 0.257 -0.003 0.067 0.710 0.067
RESID 60 (R): 0.557 0.330 -0.862 0.799 3.167 0.046
RESID 61 (H): 4.526 0.487 -0.856 0.099 5.392 1.028
RESID 62 (L): -1.264 0.557 -1.929 1.302 2.646 0.622
RESID 63 (L): -2.089 -0.084 -1.128 -0.846 -1.185 0.294
RESID 64 (L): -0.330 -0.313 0.596 0.460 -0.081 0.981
RESID 65 (L): 0.511 0.343 -0.629 -0.744 1.009 0.850
RESID 66 (K): -0.078 0.118 -0.487 -0.652 0.737 -0.017
RESID 67 (N): -1.171 -0.303 1.139 0.164 -0.559 0.003
RESID 68 (L): -2.315 -0.131 1.182 -0.166 1.326 0.519
RESID 69 (R): 2.720 -0.232 0.579 -0.265 0.200 1.301
RESID 70 (P): ----- -0.252 -0.371 0.938 -0.487 -----
RESID 71 (Q): -5.078 0.286 -1.408 -1.568 0.276 0.298
RESID 72 (D): 2.553 0.605 -0.882 -0.790 1.148 -0.181
RESID 73 (S): -0.129 0.555 1.663 0.701 0.286 -0.354
RESID 74 (C): -1.433 0.325 -0.561 -0.807 0.575 0.481
RESID 75 (R): 0.767 -0.224 0.096 0.436 -1.131 -0.225
RESID 76 (V): 5.929 0.328 0.892 0.268 -0.602 1.041
RESID 77 (T): -0.487 0.111 -0.647 0.115 0.635 0.418
RESID 78 (F): -0.298 0.241 -0.026 1.001 -1.076 0.329
RESID 79 (L): -3.081 0.239 1.054 -0.140 1.908 -0.019
RESID 80 (A): -5.787 -0.535 -0.565 1.692 0.785 0.445
RESID 81 (G): 3.320 ----- 0.436 1.627 ----- 0.771
RESID 82 (D): 6.220 0.070 0.222 -1.341 0.102 0.137
RESID 83 (M): 4.223 -0.208 0.138 1.060 -2.215 0.971
RESID 84 (V): -2.453 0.554 -0.308 0.258 1.803 -0.359
RESID 85 (T): 1.430 -0.384 -2.261 -0.053 -1.765 0.340
RESID 86 (S): 2.558 0.765 -0.016 -0.678 1.256 -0.143
RESID 87 (A): -0.191 0.162 -0.848 0.253 0.702 1.116
RESID 88 (F): -1.342 0.426 -0.920 -0.012 1.677 0.990
RESID 89 (L): 3.128 0.411 0.720 -0.496 -1.628 1.054
RESID 90 (T): 4.777 -0.605 -1.149 0.363 -1.146 0.822
RESID 91 (V): 3.439 0.218 0.640 -1.386 8.801 -0.043
RESID 92 (R): -1.337 -0.092 0.285 -0.803 0.968 0.639
RESID 93 (G): -0.704 ----- 0.315 -0.788 ----- 0.184
RESID 95 (L): ----- -0.518 -1.339 -0.986 1.092 -----
RESID 96 (E): -0.873 0.188 0.055 -0.043 -0.142 -0.777
RESID 97 (H): 1.163 -0.835 0.195 1.016 2.186 -0.143
DATA CS_STAT_INFO N RMS: 3.628 ppm Count: 90 Average Difference: -0.105 +/- 3.647 ppm
DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 101 Average Difference: -0.091 +/- 0.381 ppm
DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 90 Average Difference: 0.079 +/- 1.174 ppm
DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 94 Average Difference: 0.138 +/- 0.991 ppm
DATA CS_STAT_INFO CB RMS: 1.785 ppm Count: 88 Average Difference: -0.474 +/- 1.731 ppm
DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 90 Average Difference: -0.316 +/- 0.603 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 125.534 0.566
RESID 2 (A): HA 4.374 4.374 4.431 -0.057
RESID 2 (A): C 177.500 177.500 175.966 1.534
RESID 2 (A): CA 52.400 52.400 53.285 -0.885
RESID 2 (A): CB 19.200 19.200 20.200 -1.000
RESID 2 (A): H 8.204 8.204 8.671 -0.467
RESID 3 (K): N 121.500 121.500 119.273 2.227
RESID 3 (K): HA 4.250 4.250 4.477 -0.227
RESID 3 (K): C 176.100 176.100 173.798 2.302
RESID 3 (K): CA 56.200 56.200 56.488 -0.288
RESID 3 (K): CB 32.800 32.800 35.127 -2.327
RESID 3 (K): H 8.364 8.364 7.924 0.440
RESID 4 (N): N 122.700 122.700 122.327 0.373
RESID 4 (N): HA 4.554 4.554 5.741 -1.187
RESID 4 (N): C 174.600 174.600 174.175 0.425
RESID 4 (N): CA 51.900 51.900 52.384 -0.484
RESID 4 (N): CB 38.300 38.300 40.838 -2.538
RESID 4 (N): H 8.534 8.534 8.434 0.100
RESID 5 (T): N 113.900 113.900 118.464 -4.564
RESID 5 (T): HA 4.463 4.463 4.401 0.062
RESID 5 (T): C 172.200 172.200 173.493 -1.293
RESID 5 (T): CA 60.400 60.400 61.803 -1.403
RESID 5 (T): CB 72.700 72.700 71.520 1.180
RESID 5 (T): H 8.886 8.886 8.726 0.160
RESID 6 (V): N 121.100 121.100 128.224 -7.124
RESID 6 (V): HA 3.980 3.980 3.893 0.087
RESID 6 (V): C 172.200 172.200 175.256 -3.056
RESID 6 (V): CA 62.500 62.500 63.596 -1.097
RESID 6 (V): CB 31.400 31.400 31.919 -0.519
RESID 6 (V): H 8.428 8.428 8.783 -0.355
RESID 7 (V): N 129.400 129.400 129.790 -0.390
RESID 7 (V): HA 3.980 3.980 4.146 -0.166
RESID 7 (V): C 176.500 176.500 175.351 1.149
RESID 7 (V): CA 64.400 64.400 64.472 -0.072
RESID 7 (V): CB 32.300 32.300 32.623 -0.323
RESID 7 (V): H 8.860 8.860 8.437 0.423
RESID 8 (R): N 120.500 120.500 119.260 1.240
RESID 8 (R): HA 4.558 4.558 4.679 -0.121
RESID 8 (R): C 174.800 174.800 175.236 -0.436
RESID 8 (R): CA 56.300 56.300 55.167 1.133
RESID 8 (R): CB 32.500 32.500 33.724 -1.224
RESID 8 (R): H 7.724 7.724 7.902 -0.178
RESID 9 (G): N 112.800 112.800 110.592 2.208
RESID 9 (G): C 173.300 173.300 173.889 -0.589
RESID 9 (G): CA 43.800 43.800 43.257 0.543
RESID 9 (G): H 8.727 8.727 8.454 0.273
RESID 10 (L): N 115.400 115.400 119.124 -3.724
RESID 10 (L): HA 4.460 4.460 4.407 0.053
RESID 10 (L): C 177.000 177.000 176.681 0.319
RESID 10 (L): CA 55.100 55.100 55.630 -0.530
RESID 10 (L): CB 43.500 43.500 42.812 0.688
RESID 10 (L): H 7.851 7.851 8.227 -0.376
RESID 11 (E): N 120.400 120.400 118.398 2.002
RESID 11 (E): HA 4.726 4.726 4.586 0.140
RESID 11 (E): C 175.100 175.100 175.406 -0.306
RESID 11 (E): CA 54.200 54.200 54.944 -0.744
RESID 11 (E): CB 32.700 32.700 32.142 0.558
RESID 11 (E): H 8.507 8.507 8.518 -0.012
RESID 12 (N): N 118.600 118.600 118.929 -0.329
RESID 12 (N): HA 5.113 5.113 4.947 0.166
RESID 12 (N): C 176.100 176.100 175.246 0.854
RESID 12 (N): CA 53.800 53.800 53.448 0.352
RESID 12 (N): CB 38.700 38.700 38.796 -0.096
RESID 12 (N): H 8.770 8.770 8.486 0.284
RESID 13 (V): N 120.300 120.300 122.312 -2.012
RESID 13 (V): HA 4.253 4.253 4.239 0.014
RESID 13 (V): C 174.200 174.200 174.195 0.005
RESID 13 (V): CA 62.200 62.200 61.740 0.460
RESID 13 (V): CB 36.200 36.200 34.712 1.488
RESID 13 (V): H 8.583 8.583 7.975 0.608
RESID 14 (E): N 128.100 128.100 127.146 0.954
RESID 14 (E): HA 5.250 5.250 5.197 0.053
RESID 14 (E): C 174.700 174.700 174.997 -0.297
RESID 14 (E): CA 54.900 54.900 54.879 0.021
RESID 14 (E): CB 30.700 30.700 32.954 -2.254
RESID 14 (E): H 8.545 8.545 8.608 -0.063
RESID 15 (A): N 128.800 128.800 127.171 1.629
RESID 15 (A): HA 4.760 4.760 4.594 0.166
RESID 15 (A): C 175.100 175.100 174.698 0.402
RESID 15 (A): CA 49.700 49.700 51.893 -2.193
RESID 15 (A): CB 23.500 23.500 21.722 1.778
RESID 15 (A): H 9.050 9.050 8.521 0.529
RESID 16 (L): N 121.300 121.300 122.022 -0.722
RESID 16 (L): HA 4.710 4.710 4.673 0.037
RESID 16 (L): C 176.600 176.600 176.602 -0.002
RESID 16 (L): CA 53.300 53.300 54.129 -0.829
RESID 16 (L): CB 44.000 44.000 43.989 0.011
RESID 16 (L): H 8.530 8.530 8.344 0.186
RESID 17 (E): N 121.300 121.300 121.970 -0.670
RESID 17 (E): HA 4.260 4.260 4.125 0.135
RESID 17 (E): C 176.700 176.700 177.721 -1.021
RESID 17 (E): CA 57.900 57.900 57.962 -0.062
RESID 17 (E): CB 29.800 29.800 29.973 -0.173
RESID 17 (E): H 8.040 8.040 8.421 -0.381
RESID 18 (G): N 116.500 116.500 115.216 1.284
RESID 18 (G): C 174.900 174.900 174.063 0.837
RESID 18 (G): CA 44.900 44.900 45.068 -0.168
RESID 18 (G): H 9.925 9.925 8.653 1.272
RESID 19 (G): N 116.500 116.500 107.836 8.664
RESID 19 (G): C 171.000 171.000 172.453 -1.453
RESID 19 (G): CA 43.600 43.600 43.531 0.069
RESID 19 (G): H 8.669 8.669 7.735 0.934
RESID 20 (E): N 113.700 113.700 119.031 -5.331
RESID 20 (E): HA 5.336 5.336 4.758 0.578
RESID 20 (E): C 175.600 175.600 174.469 1.131
RESID 20 (E): CA 53.500 53.500 55.120 -1.620
RESID 20 (E): CB 33.600 33.600 32.352 1.248
RESID 20 (E): H 7.760 7.760 8.364 -0.604
RESID 21 (A): N 120.400 120.400 127.674 -7.274
RESID 21 (A): HA 4.491 4.491 4.715 -0.224
RESID 21 (A): C 173.400 173.400 174.963 -1.563
RESID 21 (A): CA 51.100 51.100 51.247 -0.147
RESID 21 (A): CB 25.000 25.000 21.853 3.147
RESID 21 (A): H 8.846 8.846 8.275 0.571
RESID 22 (L): N 123.800 123.800 119.178 4.622
RESID 22 (L): HA 5.236 5.236 5.473 -0.237
RESID 22 (L): C 175.000 175.000 175.921 -0.921
RESID 22 (L): CA 53.800 53.800 53.779 0.021
RESID 22 (L): CB 45.000 45.000 44.482 0.518
RESID 22 (L): H 7.974 7.974 8.040 -0.066
RESID 23 (F): N 124.700 124.700 122.224 2.476
RESID 23 (F): HA 5.430 5.430 4.806 0.624
RESID 23 (F): C 173.200 173.200 175.094 -1.894
RESID 23 (F): CA 57.400 57.400 57.324 0.076
RESID 23 (F): CB 42.600 42.600 40.940 1.660
RESID 23 (F): H 9.272 9.272 8.325 0.947
RESID 24 (E): N 121.500 121.500 125.747 -4.247
RESID 24 (E): HA 5.780 5.780 4.750 1.030
RESID 24 (E): C 175.400 175.400 175.692 -0.292
RESID 24 (E): CA 54.800 54.800 55.778 -0.978
RESID 24 (E): CB 34.300 34.300 30.213 4.087
RESID 24 (E): H 8.612 8.612 8.778 -0.166
RESID 25 (C): N 119.800 119.800 121.706 -1.906
RESID 25 (C): HA 5.035 5.035 4.876 0.159
RESID 25 (C): C 172.400 172.400 173.570 -1.170
RESID 25 (C): CA 55.700 55.700 56.618 -0.918
RESID 25 (C): CB 30.900 30.900 31.177 -0.277
RESID 25 (C): H 9.201 9.201 8.298 0.903
RESID 26 (Q): N 121.800 121.800 124.893 -3.093
RESID 26 (Q): HA 5.418 5.418 4.610 0.808
RESID 26 (Q): C 174.700 174.700 174.271 0.429
RESID 26 (Q): CA 54.000 54.000 54.661 -0.661
RESID 26 (Q): CB 32.300 32.300 30.685 1.615
RESID 26 (Q): H 8.705 8.705 8.586 0.119
RESID 27 (L): N 127.800 127.800 128.039 -0.239
RESID 27 (L): HA 5.200 5.200 4.874 0.326
RESID 27 (L): C 176.300 176.300 175.024 1.276
RESID 27 (L): CA 53.100 53.100 53.603 -0.503
RESID 27 (L): CB 43.900 43.900 45.351 -1.451
RESID 27 (L): H 9.326 9.326 7.918 1.408
RESID 28 (S): N 113.100 113.100 121.575 -8.475
RESID 28 (S): HA 4.276 4.276 4.708 -0.432
RESID 28 (S): C 176.300 176.300 173.692 2.608
RESID 28 (S): CA 60.100 60.100 57.846 2.254
RESID 28 (S): CB 63.500 63.500 63.036 0.464
RESID 28 (S): H 8.834 8.834 8.534 0.300
RESID 29 (Q): N 121.400 121.400 125.147 -3.747
RESID 29 (Q): HA 5.403 5.403 4.717 0.686
RESID 29 (Q): C 172.800 172.800 173.728 -0.928
RESID 29 (Q): CA 52.300 52.300 54.681 -2.381
RESID 29 (Q): CB 29.100 29.100 31.090 -1.990
RESID 29 (Q): H 8.671 8.671 7.840 0.831
RESID 30 (P): HA 3.870 3.870 4.436 -0.566
RESID 30 (P): CA 63.600 63.600 63.919 -0.319
RESID 30 (P): CB 32.400 32.400 32.358 0.042
RESID 31 (E): N 121.500 121.500 116.492 5.008
RESID 31 (E): HA 4.456 4.456 4.532 -0.076
RESID 31 (E): C 174.000 174.000 174.273 -0.273
RESID 31 (E): CA 55.600 55.600 55.470 0.130
RESID 31 (E): CB 32.400 32.400 32.246 0.154
RESID 31 (E): H 7.745 7.745 7.968 -0.223
RESID 32 (V): N 114.400 114.400 125.373 -10.973
RESID 32 (V): HA 4.092 4.092 4.613 -0.521
RESID 32 (V): C 175.700 175.700 175.637 0.063
RESID 32 (V): CA 60.100 60.100 60.768 -0.668
RESID 32 (V): CB 32.400 32.400 33.052 -0.652
RESID 32 (V): H 8.135 8.135 8.538 -0.403
RESID 33 (A): N 125.700 125.700 130.978 -5.278
RESID 33 (A): HA 4.850 4.850 4.344 0.506
RESID 33 (A): C 177.800 177.800 176.603 1.197
RESID 33 (A): CA 53.700 53.700 53.245 0.456
RESID 33 (A): CB 22.300 22.300 19.127 3.173
RESID 33 (A): H 8.727 8.727 8.954 -0.227
RESID 34 (A): N 123.100 123.100 122.721 0.379
RESID 34 (A): HA 4.260 4.260 4.507 -0.247
RESID 34 (A): C 176.500 176.500 174.995 1.505
RESID 34 (A): CA 51.900 51.900 52.115 -0.215
RESID 34 (A): CB 19.300 19.300 20.166 -0.866
RESID 34 (A): H 8.244 8.244 7.788 0.456
RESID 35 (H): HA 4.560 4.560 5.387 -0.827
RESID 35 (H): CA 55.700 55.700 54.239 1.461
RESID 35 (H): CB 32.000 32.000 31.430 0.570
RESID 36 (T): N 117.700 117.700 119.309 -1.609
RESID 36 (T): HA 4.221 4.221 4.628 -0.407
RESID 36 (T): C 170.500 170.500 172.910 -2.410
RESID 36 (T): CA 62.000 62.000 61.808 0.192
RESID 36 (T): CB 72.600 72.600 70.787 1.813
RESID 36 (T): H 8.244 8.244 8.284 -0.040
RESID 37 (W): N 124.900 124.900 129.193 -4.293
RESID 37 (W): HA 5.465 5.465 5.161 0.304
RESID 37 (W): C 176.000 176.000 173.887 2.113
RESID 37 (W): CA 55.700 55.700 55.995 -0.295
RESID 37 (W): CB 31.500 31.500 30.500 1.000
RESID 37 (W): H 8.729 8.729 8.921 -0.192
RESID 38 (L): N 120.900 120.900 128.502 -7.602
RESID 38 (L): HA 4.420 4.420 4.742 -0.322
RESID 38 (L): C 176.000 176.000 175.968 0.032
RESID 38 (L): CA 54.000 54.000 54.139 -0.139
RESID 38 (L): CB 45.800 45.800 42.916 2.884
RESID 38 (L): H 9.631 9.631 8.058 1.573
RESID 39 (L): N 120.200 120.200 123.033 -2.833
RESID 39 (L): HA 4.960 4.960 4.745 0.215
RESID 39 (L): C 178.000 178.000 176.930 1.070
RESID 39 (L): CA 53.400 53.400 54.311 -0.911
RESID 39 (L): CB 39.600 39.600 41.128 -1.528
RESID 39 (L): H 8.465 8.465 8.543 -0.078
RESID 40 (D): N 126.400 126.400 119.204 7.196
RESID 40 (D): HA 4.190 4.190 4.546 -0.356
RESID 40 (D): C 175.200 175.200 177.607 -2.407
RESID 40 (D): CA 57.100 57.100 54.046 3.054
RESID 40 (D): CB 39.400 39.400 40.851 -1.451
RESID 40 (D): H 9.825 9.825 8.263 1.562
RESID 41 (D): N 125.700 125.700 120.269 5.431
RESID 41 (D): HA 4.480 4.480 4.529 -0.049
RESID 41 (D): H 7.359 7.359 8.758 -1.399
RESID 42 (E): N 122.700 122.700 118.737 3.963
RESID 42 (E): HA 4.939 4.939 4.720 0.219
RESID 42 (E): C 173.900 173.900 174.163 -0.263
RESID 42 (E): CA 52.900 52.900 53.054 -0.154
RESID 42 (E): CB 31.300 31.300 31.745 -0.445
RESID 42 (E): H 8.107 8.107 8.003 0.104
RESID 43 (P): HA 5.000 5.000 4.325 0.675
RESID 43 (P): CA 62.700 62.700 62.738 -0.038
RESID 43 (P): CB 32.000 32.000 32.201 -0.201
RESID 44 (V): N 122.800 122.800 126.193 -3.393
RESID 44 (V): HA 4.161 4.161 4.017 0.144
RESID 44 (V): C 173.700 173.700 174.464 -0.764
RESID 44 (V): CA 61.300 61.300 61.273 0.027
RESID 44 (V): CB 33.600 33.600 30.231 3.369
RESID 44 (V): H 8.416 8.416 8.175 0.241
RESID 45 (R): N 124.800 124.800 127.586 -2.786
RESID 45 (R): HA 4.884 4.884 4.437 0.447
RESID 45 (R): C 174.200 174.200 175.403 -1.203
RESID 45 (R): CA 54.000 54.000 57.132 -3.132
RESID 45 (R): CB 31.500 31.500 31.459 0.042
RESID 45 (R): H 8.141 8.141 8.040 0.101
RESID 46 (T): N 118.400 118.400 112.645 5.755
RESID 46 (T): HA 4.230 4.230 4.022 0.208
RESID 46 (T): C 174.400 174.400 174.161 0.239
RESID 46 (T): CA 64.200 64.200 64.124 0.076
RESID 46 (T): CB 69.200 69.200 67.297 1.903
RESID 46 (T): H 8.621 8.621 8.037 0.584
RESID 47 (S): N 121.800 121.800 118.233 3.567
RESID 47 (S): HA 4.753 4.753 4.742 0.011
RESID 47 (S): C 174.800 174.800 175.634 -0.834
RESID 47 (S): CA 58.300 58.300 57.239 1.060
RESID 47 (S): CB 64.600 64.600 64.715 -0.115
RESID 47 (S): H 9.390 9.390 8.060 1.330
RESID 48 (E): N 119.900 119.900 120.910 -1.010
RESID 48 (E): HA 4.090 4.090 3.990 0.100
RESID 48 (E): C 176.800 176.800 176.982 -0.182
RESID 48 (E): CA 59.700 59.700 58.743 0.957
RESID 48 (E): CB 29.100 29.100 29.422 -0.323
RESID 48 (E): H 9.136 9.136 8.796 0.340
RESID 49 (N): N 113.000 113.000 118.507 -5.507
RESID 49 (N): HA 4.890 4.890 4.582 0.308
RESID 49 (N): C 173.800 173.800 173.972 -0.172
RESID 49 (N): CA 52.700 52.700 53.230 -0.529
RESID 49 (N): CB 39.600 39.600 37.837 1.763
RESID 49 (N): H 8.223 8.223 8.234 -0.011
RESID 50 (A): N 123.500 123.500 118.404 5.096
RESID 50 (A): HA 5.385 5.385 4.622 0.763
RESID 50 (A): C 175.000 175.000 174.968 0.032
RESID 50 (A): CA 52.000 52.000 52.092 -0.092
RESID 50 (A): CB 21.700 21.700 20.873 0.827
RESID 50 (A): H 7.446 7.446 7.391 0.055
RESID 51 (E): N 122.200 122.200 123.078 -0.878
RESID 51 (E): HA 4.630 4.630 4.633 -0.003
RESID 51 (E): C 174.000 174.000 174.022 -0.022
RESID 51 (E): CA 55.300 55.300 56.400 -1.099
RESID 51 (E): CB 33.100 33.100 33.552 -0.452
RESID 51 (E): H 9.148 9.148 8.064 1.084
RESID 52 (V): N 124.100 124.100 122.745 1.355
RESID 52 (V): HA 4.560 4.560 4.586 -0.026
RESID 52 (V): C 176.000 176.000 175.025 0.975
RESID 52 (V): CA 61.400 61.400 60.988 0.412
RESID 52 (V): CB 33.300 33.300 32.985 0.315
RESID 52 (V): H 7.990 7.990 8.527 -0.537
RESID 53 (V): N 123.600 123.600 116.113 7.487
RESID 53 (V): HA 4.560 4.560 4.626 -0.066
RESID 53 (V): C 174.700 174.700 174.446 0.254
RESID 53 (V): CA 60.300 60.300 60.149 0.151
RESID 53 (V): CB 36.800 36.800 34.848 1.952
RESID 53 (V): H 8.972 8.972 8.089 0.883
RESID 54 (F): N 119.000 119.000 122.988 -3.988
RESID 54 (F): HA 5.238 5.238 4.834 0.404
RESID 54 (F): C 173.200 173.200 175.528 -2.328
RESID 54 (F): CA 55.900 55.900 57.265 -1.365
RESID 54 (F): CB 40.900 40.900 41.054 -0.154
RESID 54 (F): H 7.507 7.507 8.423 -0.916
RESID 55 (F): N 117.400 117.400 122.027 -4.627
RESID 55 (F): HA 5.008 5.008 4.696 0.312
RESID 55 (F): C 176.600 176.600 174.784 1.816
RESID 55 (F): CA 56.800 56.800 57.594 -0.794
RESID 55 (F): CB 43.800 43.800 42.702 1.098
RESID 55 (F): H 9.279 9.279 8.007 1.272
RESID 56 (E): N 120.300 120.300 122.991 -2.691
RESID 56 (E): HA 3.959 3.959 3.905 0.054
RESID 56 (E): C 177.300 177.300 175.760 1.540
RESID 56 (E): CA 56.000 56.000 57.169 -1.169
RESID 56 (E): CB 27.400 27.400 28.791 -1.391
RESID 56 (E): H 9.731 9.731 9.027 0.704
RESID 57 (N): N 111.600 111.600 115.883 -4.283
RESID 57 (N): HA 4.296 4.296 4.515 -0.219
RESID 57 (N): C 173.300 173.300 175.465 -2.165
RESID 57 (N): CA 54.300 54.300 53.592 0.708
RESID 57 (N): CB 37.600 37.600 37.655 -0.055
RESID 57 (N): H 9.146 9.146 8.766 0.380
RESID 58 (G): N 103.500 103.500 104.463 -0.963
RESID 58 (G): CA 45.000 45.000 45.813 -0.813
RESID 58 (G): H 7.356 7.356 8.660 -1.304
RESID 59 (L): N 119.800 119.800 119.302 0.498
RESID 59 (L): HA 4.299 4.299 4.336 -0.037
RESID 59 (L): C 175.600 175.600 176.203 -0.603
RESID 59 (L): CA 56.600 56.600 56.029 0.571
RESID 59 (L): CB 43.500 43.500 41.995 1.504
RESID 59 (L): H 7.341 7.341 7.318 0.023
RESID 60 (R): N 116.700 116.700 114.968 1.732
RESID 60 (R): HA 5.211 5.211 4.700 0.511
RESID 60 (R): C 173.700 173.700 173.738 -0.038
RESID 60 (R): CA 54.800 54.800 54.781 0.019
RESID 60 (R): CB 33.900 33.900 34.985 -1.085
RESID 60 (R): H 7.188 7.188 7.083 0.105
RESID 61 (H): N 126.500 126.500 117.883 8.617
RESID 61 (H): HA 4.840 4.840 5.166 -0.326
RESID 61 (H): C 173.600 173.600 173.856 -0.256
RESID 61 (H): CA 56.800 56.800 55.417 1.383
RESID 61 (H): CB 35.900 35.900 32.821 3.079
RESID 61 (H): H 8.824 8.824 8.069 0.755
RESID 62 (L): N 124.100 124.100 123.915 0.185
RESID 62 (L): HA 5.630 5.630 5.380 0.250
RESID 62 (L): C 173.200 173.200 174.870 -1.670
RESID 62 (L): CA 55.000 55.000 54.004 0.996
RESID 62 (L): CB 47.000 47.000 45.609 1.391
RESID 62 (L): H 9.040 9.040 8.380 0.660
RESID 63 (L): N 124.200 124.200 126.136 -1.936
RESID 63 (L): HA 4.521 4.521 4.757 -0.236
RESID 63 (L): C 173.600 173.600 174.521 -0.921
RESID 63 (L): CA 52.800 52.800 53.710 -0.910
RESID 63 (L): CB 42.700 42.700 44.189 -1.489
RESID 63 (L): H 8.350 8.350 8.224 0.126
RESID 64 (L): N 128.100 128.100 129.771 -1.671
RESID 64 (L): HA 5.200 5.200 5.518 -0.318
RESID 64 (L): C 175.400 175.400 174.896 0.504
RESID 64 (L): CA 53.500 53.500 52.986 0.514
RESID 64 (L): CB 44.700 44.700 45.059 -0.359
RESID 64 (L): H 8.765 8.765 7.860 0.905
RESID 65 (L): N 125.700 125.700 122.737 2.963
RESID 65 (L): HA 5.110 5.110 5.077 0.033
RESID 65 (L): C 175.900 175.900 175.331 0.569
RESID 65 (L): CA 53.100 53.100 53.905 -0.805
RESID 65 (L): CB 45.100 45.100 44.853 0.247
RESID 65 (L): H 9.023 9.023 7.855 1.168
RESID 66 (K): N 118.000 118.000 121.185 -3.185
RESID 66 (K): HA 4.777 4.777 4.530 0.247
RESID 66 (K): C 174.700 174.700 176.647 -1.947
RESID 66 (K): CA 54.700 54.700 54.735 -0.035
RESID 66 (K): CB 36.700 36.700 34.007 2.693
RESID 66 (K): H 8.175 8.175 8.338 -0.163
RESID 67 (N): N 115.900 115.900 116.127 -0.227
RESID 67 (N): HA 4.006 4.006 4.370 -0.364
RESID 67 (N): C 176.200 176.200 174.481 1.719
RESID 67 (N): CA 53.900 53.900 53.941 -0.040
RESID 67 (N): CB 36.700 36.700 36.957 -0.257
RESID 67 (N): H 8.667 8.667 8.621 0.046
RESID 68 (L): N 115.500 115.500 120.215 -4.715
RESID 68 (L): HA 4.020 4.020 4.249 -0.229
RESID 68 (L): C 177.700 177.700 177.157 0.543
RESID 68 (L): CA 56.400 56.400 55.668 0.732
RESID 68 (L): CB 43.700 43.700 40.840 2.861
RESID 68 (L): H 7.794 7.794 7.514 0.280
RESID 69 (R): N 122.400 122.400 125.807 -3.407
RESID 69 (R): HA 4.790 4.790 4.695 0.095
RESID 69 (R): C 175.100 175.100 175.043 0.057
RESID 69 (R): CA 53.100 53.100 53.099 0.001
RESID 69 (R): CB 30.500 30.500 30.029 0.471
RESID 69 (R): H 9.456 9.456 9.154 0.302
RESID 70 (P): HA 4.173 4.173 4.460 -0.287
RESID 70 (P): C 178.300 178.300 177.489 0.811
RESID 70 (P): CA 66.000 66.000 65.337 0.663
RESID 70 (P): CB 31.600 31.600 32.182 -0.582
RESID 71 (Q): N 114.200 114.200 118.218 -4.018
RESID 71 (Q): HA 4.263 4.263 4.050 0.213
RESID 71 (Q): C 175.400 175.400 177.522 -2.122
RESID 71 (Q): CA 57.400 57.400 58.378 -0.978
RESID 71 (Q): CB 28.000 28.000 28.611 -0.611
RESID 71 (Q): H 8.810 8.810 8.239 0.571
RESID 72 (D): N 120.500 120.500 116.965 3.535
RESID 72 (D): HA 5.012 5.012 4.421 0.591
RESID 72 (D): C 175.300 175.300 176.941 -1.641
RESID 72 (D): CA 55.500 55.500 54.774 0.726
RESID 72 (D): CB 41.500 41.500 40.169 1.331
RESID 72 (D): H 8.354 8.354 8.305 0.049
RESID 73 (S): N 114.500 114.500 115.479 -0.979
RESID 73 (S): HA 4.842 4.842 4.356 0.486
RESID 73 (S): C 175.400 175.400 174.112 1.288
RESID 73 (S): CA 60.900 60.900 60.184 0.716
RESID 73 (S): CB 64.000 64.000 63.990 0.010
RESID 73 (S): H 7.385 7.385 7.682 -0.297
RESID 74 (C): N 119.400 119.400 120.503 -1.103
RESID 74 (C): HA 4.984 4.984 4.614 0.370
RESID 74 (C): C 172.000 172.000 172.651 -0.651
RESID 74 (C): CA 57.100 57.100 57.379 -0.279
RESID 74 (C): CB 29.600 29.600 29.094 0.506
RESID 74 (C): H 8.633 8.633 8.120 0.513
RESID 75 (R): N 122.700 122.700 121.971 0.729
RESID 75 (R): HA 4.264 4.264 4.413 -0.149
RESID 75 (R): C 175.700 175.700 175.196 0.504
RESID 75 (R): CA 56.100 56.100 55.658 0.441
RESID 75 (R): CB 30.300 30.300 31.491 -1.191
RESID 75 (R): H 7.987 7.987 8.206 -0.219
RESID 76 (V): N 132.600 132.600 125.923 6.677
RESID 76 (V): HA 4.650 4.650 4.367 0.283
RESID 76 (V): C 175.000 175.000 174.295 0.705
RESID 76 (V): CA 61.900 61.900 61.009 0.891
RESID 76 (V): CB 33.600 33.600 34.483 -0.883
RESID 76 (V): H 9.191 9.191 7.919 1.272
RESID 77 (T): N 122.300 122.300 122.618 -0.318
RESID 77 (T): HA 4.980 4.980 4.605 0.375
RESID 77 (T): C 171.700 171.700 172.399 -0.699
RESID 77 (T): CA 61.600 61.600 61.217 0.383
RESID 77 (T): CB 72.300 72.300 71.225 1.075
RESID 77 (T): H 8.962 8.962 8.488 0.474
RESID 78 (F): N 127.400 127.400 127.495 -0.095
RESID 78 (F): HA 4.490 4.490 4.193 0.297
RESID 78 (F): C 172.200 172.200 172.145 0.055
RESID 78 (F): CA 56.800 56.800 55.564 1.236
RESID 78 (F): CB 40.400 40.400 41.886 -1.486
RESID 78 (F): H 8.905 8.905 8.392 0.513
RESID 79 (L): N 126.800 126.800 129.606 -2.806
RESID 79 (L): HA 4.814 4.814 4.438 0.376
RESID 79 (L): C 174.800 174.800 173.600 1.200
RESID 79 (L): CA 53.000 53.000 53.141 -0.141
RESID 79 (L): CB 46.100 46.100 43.984 2.115
RESID 79 (L): H 7.906 7.906 8.020 -0.114
RESID 80 (A): N 122.500 122.500 128.802 -6.302
RESID 80 (A): HA 4.108 4.108 4.473 -0.365
RESID 80 (A): C 176.900 176.900 177.101 -0.201
RESID 80 (A): CA 51.600 51.600 49.843 1.757
RESID 80 (A): CB 19.800 19.800 18.553 1.247
RESID 80 (A): H 7.921 7.921 7.439 0.482
RESID 81 (G): N 115.800 115.800 113.313 2.487
RESID 81 (G): C 174.500 174.500 173.728 0.772
RESID 81 (G): CA 47.300 47.300 45.138 2.162
RESID 81 (G): H 8.849 8.849 7.801 1.048
RESID 82 (D): N 126.400 126.400 121.136 5.264
RESID 82 (D): HA 4.450 4.450 4.339 0.111
RESID 82 (D): C 175.700 175.700 176.045 -0.345
RESID 82 (D): CA 54.200 54.200 55.885 -1.685
RESID 82 (D): CB 40.800 40.800 40.899 -0.099
RESID 82 (D): H 8.657 8.657 8.378 0.279
RESID 83 (M): N 121.900 121.900 118.540 3.360
RESID 83 (M): HA 4.405 4.405 4.562 -0.158
RESID 83 (M): C 174.400 174.400 174.335 0.065
RESID 83 (M): CA 55.700 55.700 55.063 0.637
RESID 83 (M): CB 34.100 34.100 34.160 -0.060
RESID 83 (M): H 8.087 8.087 7.451 0.636
RESID 84 (V): N 121.700 121.700 123.478 -1.778
RESID 84 (V): HA 5.010 5.010 4.656 0.354
RESID 84 (V): C 174.500 174.500 174.730 -0.230
RESID 84 (V): CA 60.400 60.400 59.666 0.734
RESID 84 (V): CB 35.300 35.300 34.267 1.033
RESID 84 (V): H 8.113 8.113 8.411 -0.298
RESID 85 (T): N 122.800 122.800 120.155 2.645
RESID 85 (T): HA 4.361 4.361 4.717 -0.356
RESID 85 (T): C 170.800 170.800 173.268 -2.468
RESID 85 (T): CA 60.600 60.600 60.977 -0.377
RESID 85 (T): CB 69.300 69.300 71.298 -1.998
RESID 85 (T): H 8.728 8.728 8.474 0.254
RESID 86 (S): N 121.300 121.300 122.228 -0.928
RESID 86 (S): HA 5.853 5.853 4.840 1.013
RESID 86 (S): C 172.400 172.400 172.698 -0.298
RESID 86 (S): CA 56.900 56.900 57.754 -0.854
RESID 86 (S): CB 67.200 67.200 66.109 1.091
RESID 86 (S): H 8.229 8.229 8.494 -0.265
RESID 87 (A): N 124.800 124.800 126.343 -1.543
RESID 87 (A): HA 4.530 4.530 4.616 -0.086
RESID 87 (A): C 174.100 174.100 175.023 -0.923
RESID 87 (A): CA 51.700 51.700 51.375 0.325
RESID 87 (A): CB 22.500 22.500 21.743 0.757
RESID 87 (A): H 9.240 9.240 8.138 1.102
RESID 88 (F): N 116.500 116.500 117.697 -1.197
RESID 88 (F): HA 5.170 5.170 4.524 0.646
RESID 88 (F): C 174.700 174.700 175.363 -0.663
RESID 88 (F): CA 58.500 58.500 58.861 -0.360
RESID 88 (F): CB 41.800 41.800 40.191 1.609
RESID 88 (F): H 8.878 8.878 8.418 0.460
RESID 89 (L): N 124.700 124.700 121.460 3.240
RESID 89 (L): HA 5.449 5.449 5.027 0.422
RESID 89 (L): C 176.100 176.100 175.513 0.587
RESID 89 (L): CA 53.700 53.700 54.129 -0.429
RESID 89 (L): CB 44.600 44.600 46.277 -1.677
RESID 89 (L): H 9.306 9.306 8.318 0.988
RESID 90 (T): N 124.000 124.000 117.025 6.975
RESID 90 (T): HA 4.053 4.053 4.696 -0.643
RESID 90 (T): C 172.300 172.300 172.425 -0.125
RESID 90 (T): CA 61.900 61.900 61.271 0.629
RESID 90 (T): CB 70.700 70.700 71.075 -0.375
RESID 90 (T): H 8.993 8.993 8.421 0.572
RESID 91 (V): N 126.500 126.500 124.036 2.464
RESID 91 (V): HA 4.500 4.500 5.068 -0.568
RESID 91 (V): C 175.300 175.300 175.063 0.237
RESID 91 (V): CA 60.200 60.200 60.994 -0.794
RESID 91 (V): CB 42.500 42.500 35.118 7.382
RESID 91 (V): H 8.553 8.553 8.689 -0.136
RESID 92 (R): N 127.000 127.000 125.996 1.004
RESID 92 (R): HA 4.440 4.440 4.677 -0.237
RESID 92 (R): C 175.800 175.800 174.231 1.569
RESID 92 (R): CA 54.900 54.900 54.442 0.458
RESID 92 (R): CB 31.900 31.900 33.995 -2.095
RESID 92 (R): H 8.712 8.712 8.069 0.643
RESID 93 (G): N 110.400 110.400 108.415 1.985
RESID 93 (G): C 173.600 173.600 173.503 0.097
RESID 93 (G): CA 44.900 44.900 44.352 0.548
RESID 93 (G): H 8.665 8.665 8.399 0.266
RESID 95 (L): HA 3.998 3.998 4.396 -0.398
RESID 95 (L): C 176.600 176.600 177.300 -0.700
RESID 95 (L): CA 53.500 53.500 55.206 -1.706
RESID 95 (L): CB 44.000 44.000 42.660 1.340
RESID 96 (E): N 121.300 121.300 119.812 1.488
RESID 96 (E): HA 4.263 4.263 4.112 0.151
RESID 96 (E): C 176.700 176.700 176.459 0.241
RESID 96 (E): CA 57.900 57.900 55.855 2.045
RESID 96 (E): CB 29.800 29.800 29.229 0.571
RESID 96 (E): H 8.040 8.040 8.139 -0.099
RESID 97 (H): N 119.900 119.900 121.883 -1.983
RESID 97 (H): HA 4.033 4.033 4.462 -0.429
RESID 97 (H): C 175.300 175.300 175.440 -0.140
RESID 97 (H): CA 56.700 56.700 57.294 -0.594
RESID 97 (H): CB 31.100 31.100 30.313 0.787
RESID 97 (H): H 8.127 8.127 8.636 -0.509
N HA C CA CB H
RESID 3 (K): 2.227 -0.227 2.302 -0.288 -2.327 0.440
RESID 4 (N): 0.373 -1.187 0.425 -0.484 -2.538 0.100
RESID 5 (T): -4.564 0.062 -1.293 -1.403 1.180 0.160
RESID 6 (V): -7.124 0.087 -3.056 -1.097 -0.519 -0.355
RESID 7 (V): -0.390 -0.166 1.149 -0.072 -0.323 0.423
RESID 8 (R): 1.240 -0.121 -0.436 1.133 -1.224 -0.178
RESID 9 (G): 2.208 ----- -0.589 0.543 ----- 0.273
RESID 10 (L): -3.724 0.053 0.319 -0.530 0.688 -0.376
RESID 11 (E): 2.002 0.140 -0.306 -0.744 0.558 -0.012
RESID 12 (N): -0.329 0.166 0.854 0.352 -0.096 0.284
RESID 13 (V): -2.012 0.014 0.005 0.460 1.488 0.608
RESID 14 (E): 0.954 0.053 -0.297 0.021 -2.254 -0.063
RESID 15 (A): 1.629 0.166 0.402 -2.193 1.778 0.529
RESID 16 (L): -0.722 0.037 -0.002 -0.829 0.011 0.186
RESID 17 (E): -0.670 0.135 -1.021 -0.062 -0.173 -0.381
RESID 18 (G): 1.284 ----- 0.837 -0.168 ----- 1.272
RESID 19 (G): 8.664 ----- -1.453 0.069 ----- 0.934
RESID 20 (E): -5.331 0.578 1.131 -1.620 1.248 -0.604
RESID 21 (A): -7.274 -0.224 -1.563 -0.147 3.147 0.571
RESID 22 (L): 4.622 -0.237 -0.921 0.021 0.518 -0.066
RESID 23 (F): 2.476 0.624 -1.894 0.076 1.660 0.947
RESID 24 (E): -4.247 1.030 -0.292 -0.978 4.087 -0.166
RESID 25 (C): -1.906 0.159 -1.170 -0.918 -0.277 0.903
RESID 26 (Q): -3.093 0.808 0.429 -0.661 1.615 0.119
RESID 27 (L): -0.239 0.326 1.276 -0.503 -1.451 1.408
RESID 28 (S): -8.475 -0.432 2.608 2.254 0.464 0.300
RESID 29 (Q): -3.747 0.686 -0.928 -2.381 -1.990 0.831
RESID 30 (P): ----- -0.566 ----- -0.319 0.042 -----
RESID 31 (E): 5.008 -0.076 -0.273 0.130 0.154 -0.223
RESID 32 (V): -10.973 -0.521 0.063 -0.668 -0.652 -0.403
RESID 33 (A): -5.278 0.506 1.197 0.456 3.173 -0.227
RESID 34 (A): 0.379 -0.247 1.505 -0.215 -0.866 0.456
RESID 35 (H): ----- -0.827 ----- 1.461 0.570 -----
RESID 36 (T): -1.609 -0.407 -2.410 0.192 1.813 -0.040
RESID 37 (W): -4.293 0.304 2.113 -0.295 1.000 -0.192
RESID 38 (L): -7.602 -0.322 0.032 -0.139 2.884 1.573
RESID 39 (L): -2.833 0.215 1.070 -0.911 -1.528 -0.078
RESID 40 (D): 7.196 -0.356 -2.407 3.054 -1.451 1.562
RESID 41 (D): 5.431 -0.049 ----- ----- ----- -1.399
RESID 42 (E): 3.963 0.219 -0.263 -0.154 -0.445 0.104
RESID 43 (P): ----- 0.675 ----- -0.038 -0.201 -----
RESID 44 (V): -3.393 0.144 -0.764 0.027 3.369 0.241
RESID 45 (R): -2.786 0.447 -1.203 -3.132 0.042 0.101
RESID 46 (T): 5.755 0.208 0.239 0.076 1.903 0.584
RESID 47 (S): 3.567 0.011 -0.834 1.060 -0.115 1.330
RESID 48 (E): -1.010 0.100 -0.182 0.957 -0.323 0.340
RESID 49 (N): -5.507 0.308 -0.172 -0.529 1.763 -0.011
RESID 50 (A): 5.096 0.763 0.032 -0.092 0.827 0.055
RESID 51 (E): -0.878 -0.003 -0.022 -1.099 -0.452 1.084
RESID 52 (V): 1.355 -0.026 0.975 0.412 0.315 -0.537
RESID 53 (V): 7.487 -0.066 0.254 0.151 1.952 0.883
RESID 54 (F): -3.988 0.404 -2.328 -1.365 -0.154 -0.916
RESID 55 (F): -4.627 0.312 1.816 -0.794 1.098 1.272
RESID 56 (E): -2.691 0.054 1.540 -1.169 -1.391 0.704
RESID 57 (N): -4.283 -0.219 -2.165 0.708 -0.055 0.380
RESID 58 (G): -0.963 ----- ----- -0.813 ----- -1.304
RESID 59 (L): 0.498 -0.037 -0.603 0.571 1.504 0.023
RESID 60 (R): 1.732 0.511 -0.038 0.019 -1.085 0.105
RESID 61 (H): 8.617 -0.326 -0.256 1.383 3.079 0.755
RESID 62 (L): 0.185 0.250 -1.670 0.996 1.391 0.660
RESID 63 (L): -1.936 -0.236 -0.921 -0.910 -1.489 0.126
RESID 64 (L): -1.671 -0.318 0.504 0.514 -0.359 0.905
RESID 65 (L): 2.963 0.033 0.569 -0.805 0.247 1.168
RESID 66 (K): -3.185 0.247 -1.947 -0.035 2.693 -0.163
RESID 67 (N): -0.227 -0.364 1.719 -0.040 -0.257 0.046
RESID 68 (L): -4.715 -0.229 0.543 0.732 2.861 0.280
RESID 69 (R): -3.407 0.095 0.057 0.001 0.471 0.302
RESID 70 (P): ----- -0.287 0.811 0.663 -0.582 -----
RESID 71 (Q): -4.018 0.213 -2.122 -0.978 -0.611 0.571
RESID 72 (D): 3.535 0.591 -1.641 0.726 1.331 0.049
RESID 73 (S): -0.979 0.486 1.288 0.716 0.010 -0.297
RESID 74 (C): -1.103 0.370 -0.651 -0.279 0.506 0.513
RESID 75 (R): 0.729 -0.149 0.504 0.441 -1.191 -0.219
RESID 76 (V): 6.677 0.283 0.705 0.891 -0.883 1.272
RESID 77 (T): -0.318 0.375 -0.699 0.383 1.075 0.474
RESID 78 (F): -0.095 0.297 0.055 1.236 -1.486 0.513
RESID 79 (L): -2.806 0.376 1.200 -0.141 2.115 -0.114
RESID 80 (A): -6.302 -0.365 -0.201 1.757 1.247 0.482
RESID 81 (G): 2.487 ----- 0.772 2.162 ----- 1.048
RESID 82 (D): 5.264 0.111 -0.345 -1.685 -0.099 0.279
RESID 83 (M): 3.360 -0.158 0.065 0.637 -0.060 0.636
RESID 84 (V): -1.778 0.354 -0.230 0.734 1.033 -0.298
RESID 85 (T): 2.645 -0.356 -2.468 -0.377 -1.998 0.254
RESID 86 (S): -0.928 1.013 -0.298 -0.854 1.091 -0.265
RESID 87 (A): -1.543 -0.086 -0.923 0.325 0.757 1.102
RESID 88 (F): -1.197 0.646 -0.663 -0.360 1.609 0.460
RESID 89 (L): 3.240 0.422 0.587 -0.429 -1.677 0.988
RESID 90 (T): 6.975 -0.643 -0.125 0.629 -0.375 0.572
RESID 91 (V): 2.464 -0.568 0.237 -0.794 7.382 -0.136
RESID 92 (R): 1.004 -0.237 1.569 0.458 -2.095 0.643
RESID 93 (G): 1.985 ----- 0.097 0.548 ----- 0.266
RESID 95 (L): ----- -0.398 -0.700 -1.706 1.340 -----
RESID 96 (E): 1.488 0.151 0.241 2.045 0.571 -0.099
RESID 97 (H): -1.983 -0.429 -0.140 -0.594 0.787 -0.509
DATA CS_STAT_INFO N RMS: 3.961 ppm Count: 90 Average Difference: 0.282 +/- 3.973 ppm
DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 101 Average Difference: -0.068 +/- 0.393 ppm
DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 90 Average Difference: 0.103 +/- 1.164 ppm
DATA CS_STAT_INFO CA RMS: 0.994 ppm Count: 94 Average Difference: 0.058 +/- 0.997 ppm
DATA CS_STAT_INFO CB RMS: 1.665 ppm Count: 88 Average Difference: -0.414 +/- 1.622 ppm
DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 90 Average Difference: -0.282 +/- 0.590 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 122.416 3.684
RESID 2 (A): HA 4.374 4.374 4.318 0.056
RESID 2 (A): C 177.500 177.500 176.251 1.249
RESID 2 (A): CA 52.400 52.400 52.025 0.375
RESID 2 (A): CB 19.200 19.200 20.413 -1.213
RESID 2 (A): H 8.204 8.204 7.882 0.322
RESID 3 (K): N 121.500 121.500 120.898 0.602
RESID 3 (K): HA 4.250 4.250 4.523 -0.273
RESID 3 (K): C 176.100 176.100 174.758 1.342
RESID 3 (K): CA 56.200 56.200 55.431 0.769
RESID 3 (K): CB 32.800 32.800 34.898 -2.098
RESID 3 (K): H 8.364 8.364 7.968 0.396
RESID 4 (N): N 122.700 122.700 120.727 1.973
RESID 4 (N): HA 4.554 4.554 5.556 -1.002
RESID 4 (N): C 174.600 174.600 174.380 0.220
RESID 4 (N): CA 51.900 51.900 52.066 -0.166
RESID 4 (N): CB 38.300 38.300 40.091 -1.791
RESID 4 (N): H 8.534 8.534 8.516 0.018
RESID 5 (T): N 113.900 113.900 119.569 -5.669
RESID 5 (T): HA 4.463 4.463 4.469 -0.006
RESID 5 (T): C 172.200 172.200 173.715 -1.515
RESID 5 (T): CA 60.400 60.400 61.960 -1.560
RESID 5 (T): CB 72.700 72.700 71.698 1.002
RESID 5 (T): H 8.886 8.886 8.314 0.572
RESID 6 (V): N 121.100 121.100 127.540 -6.440
RESID 6 (V): HA 3.980 3.980 3.816 0.164
RESID 6 (V): C 172.200 172.200 175.182 -2.982
RESID 6 (V): CA 62.500 62.500 63.361 -0.861
RESID 6 (V): CB 31.400 31.400 32.464 -1.064
RESID 6 (V): H 8.428 8.428 8.695 -0.267
RESID 7 (V): N 129.400 129.400 129.321 0.079
RESID 7 (V): HA 3.980 3.980 4.215 -0.235
RESID 7 (V): C 176.500 176.500 175.402 1.098
RESID 7 (V): CA 64.400 64.400 63.906 0.494
RESID 7 (V): CB 32.300 32.300 33.011 -0.711
RESID 7 (V): H 8.860 8.860 8.502 0.358
RESID 8 (R): N 120.500 120.500 118.300 2.200
RESID 8 (R): HA 4.558 4.558 4.544 0.014
RESID 8 (R): C 174.800 174.800 174.692 0.108
RESID 8 (R): CA 56.300 56.300 54.977 1.323
RESID 8 (R): CB 32.500 32.500 33.394 -0.894
RESID 8 (R): H 7.724 7.724 7.893 -0.169
RESID 9 (G): N 112.800 112.800 110.431 2.369
RESID 9 (G): C 173.300 173.300 173.285 0.015
RESID 9 (G): CA 43.800 43.800 43.302 0.498
RESID 9 (G): H 8.727 8.727 8.487 0.240
RESID 10 (L): N 115.400 115.400 119.681 -4.281
RESID 10 (L): HA 4.460 4.460 4.499 -0.039
RESID 10 (L): C 177.000 177.000 176.528 0.472
RESID 10 (L): CA 55.100 55.100 55.288 -0.189
RESID 10 (L): CB 43.500 43.500 42.906 0.595
RESID 10 (L): H 7.851 7.851 7.778 0.073
RESID 11 (E): N 120.400 120.400 120.847 -0.447
RESID 11 (E): HA 4.726 4.726 4.560 0.166
RESID 11 (E): C 175.100 175.100 175.896 -0.796
RESID 11 (E): CA 54.200 54.200 54.753 -0.553
RESID 11 (E): CB 32.700 32.700 32.554 0.145
RESID 11 (E): H 8.507 8.507 8.799 -0.292
RESID 12 (N): N 118.600 118.600 122.574 -3.974
RESID 12 (N): HA 5.113 5.113 4.979 0.134
RESID 12 (N): C 176.100 176.100 174.731 1.369
RESID 12 (N): CA 53.800 53.800 53.751 0.049
RESID 12 (N): CB 38.700 38.700 39.061 -0.361
RESID 12 (N): H 8.770 8.770 8.603 0.167
RESID 13 (V): N 120.300 120.300 119.716 0.584
RESID 13 (V): HA 4.253 4.253 4.283 -0.030
RESID 13 (V): C 174.200 174.200 174.453 -0.253
RESID 13 (V): CA 62.200 62.200 60.970 1.230
RESID 13 (V): CB 36.200 36.200 34.714 1.486
RESID 13 (V): H 8.583 8.583 8.057 0.526
RESID 14 (E): N 128.100 128.100 124.916 3.184
RESID 14 (E): HA 5.250 5.250 5.249 0.001
RESID 14 (E): C 174.700 174.700 174.757 -0.057
RESID 14 (E): CA 54.900 54.900 54.254 0.646
RESID 14 (E): CB 30.700 30.700 32.068 -1.368
RESID 14 (E): H 8.545 8.545 8.450 0.095
RESID 15 (A): N 128.800 128.800 126.148 2.652
RESID 15 (A): HA 4.760 4.760 4.608 0.152
RESID 15 (A): C 175.100 175.100 175.056 0.044
RESID 15 (A): CA 49.700 49.700 51.858 -2.158
RESID 15 (A): CB 23.500 23.500 21.807 1.693
RESID 15 (A): H 9.050 9.050 8.521 0.529
RESID 16 (L): N 121.300 121.300 121.323 -0.023
RESID 16 (L): HA 4.710 4.710 4.378 0.332
RESID 16 (L): C 176.600 176.600 176.185 0.415
RESID 16 (L): CA 53.300 53.300 53.347 -0.047
RESID 16 (L): CB 44.000 44.000 43.208 0.792
RESID 16 (L): H 8.530 8.530 8.493 0.037
RESID 17 (E): N 121.300 121.300 119.052 2.248
RESID 17 (E): HA 4.260 4.260 4.097 0.163
RESID 17 (E): C 176.700 176.700 177.334 -0.634
RESID 17 (E): CA 57.900 57.900 57.685 0.215
RESID 17 (E): CB 29.800 29.800 29.746 0.054
RESID 17 (E): H 8.040 8.040 8.505 -0.465
RESID 18 (G): N 116.500 116.500 109.886 6.614
RESID 18 (G): C 174.900 174.900 174.587 0.313
RESID 18 (G): CA 44.900 44.900 45.334 -0.433
RESID 18 (G): H 9.925 9.925 8.306 1.619
RESID 19 (G): N 116.500 116.500 107.617 8.883
RESID 19 (G): C 171.000 171.000 172.301 -1.301
RESID 19 (G): CA 43.600 43.600 43.737 -0.138
RESID 19 (G): H 8.669 8.669 7.418 1.251
RESID 20 (E): N 113.700 113.700 119.203 -5.503
RESID 20 (E): HA 5.336 5.336 5.256 0.080
RESID 20 (E): C 175.600 175.600 174.791 0.809
RESID 20 (E): CA 53.500 53.500 54.451 -0.951
RESID 20 (E): CB 33.600 33.600 33.015 0.585
RESID 20 (E): H 7.760 7.760 8.296 -0.536
RESID 21 (A): N 120.400 120.400 125.391 -4.991
RESID 21 (A): HA 4.491 4.491 4.754 -0.263
RESID 21 (A): C 173.400 173.400 175.151 -1.751
RESID 21 (A): CA 51.100 51.100 51.328 -0.228
RESID 21 (A): CB 25.000 25.000 22.218 2.782
RESID 21 (A): H 8.846 8.846 8.347 0.499
RESID 22 (L): N 123.800 123.800 121.894 1.906
RESID 22 (L): HA 5.236 5.236 5.144 0.092
RESID 22 (L): C 175.000 175.000 176.158 -1.158
RESID 22 (L): CA 53.800 53.800 53.753 0.047
RESID 22 (L): CB 45.000 45.000 44.319 0.681
RESID 22 (L): H 7.974 7.974 8.353 -0.379
RESID 23 (F): N 124.700 124.700 124.410 0.290
RESID 23 (F): HA 5.430 5.430 4.840 0.590
RESID 23 (F): C 173.200 173.200 175.001 -1.801
RESID 23 (F): CA 57.400 57.400 57.069 0.331
RESID 23 (F): CB 42.600 42.600 40.408 2.192
RESID 23 (F): H 9.272 9.272 8.486 0.786
RESID 24 (E): N 121.500 121.500 125.559 -4.059
RESID 24 (E): HA 5.780 5.780 5.007 0.773
RESID 24 (E): C 175.400 175.400 175.840 -0.440
RESID 24 (E): CA 54.800 54.800 55.589 -0.789
RESID 24 (E): CB 34.300 34.300 30.641 3.659
RESID 24 (E): H 8.612 8.612 8.712 -0.100
RESID 25 (C): N 119.800 119.800 122.841 -3.041
RESID 25 (C): HA 5.035 5.035 5.074 -0.039
RESID 25 (C): C 172.400 172.400 174.139 -1.739
RESID 25 (C): CA 55.700 55.700 56.413 -0.714
RESID 25 (C): CB 30.900 30.900 31.453 -0.553
RESID 25 (C): H 9.201 9.201 8.412 0.789
RESID 26 (Q): N 121.800 121.800 121.805 -0.005
RESID 26 (Q): HA 5.418 5.418 4.696 0.722
RESID 26 (Q): C 174.700 174.700 174.701 -0.001
RESID 26 (Q): CA 54.000 54.000 55.062 -1.062
RESID 26 (Q): CB 32.300 32.300 31.066 1.234
RESID 26 (Q): H 8.705 8.705 8.579 0.126
RESID 27 (L): N 127.800 127.800 126.378 1.422
RESID 27 (L): HA 5.200 5.200 4.858 0.342
RESID 27 (L): C 176.300 176.300 175.514 0.786
RESID 27 (L): CA 53.100 53.100 54.154 -1.054
RESID 27 (L): CB 43.900 43.900 46.111 -2.211
RESID 27 (L): H 9.326 9.326 8.076 1.250
RESID 28 (S): N 113.100 113.100 123.081 -9.981
RESID 28 (S): HA 4.276 4.276 4.679 -0.403
RESID 28 (S): C 176.300 176.300 172.840 3.460
RESID 28 (S): CA 60.100 60.100 58.006 2.094
RESID 28 (S): CB 63.500 63.500 62.723 0.777
RESID 28 (S): H 8.834 8.834 9.065 -0.231
RESID 29 (Q): N 121.400 121.400 123.045 -1.645
RESID 29 (Q): HA 5.403 5.403 4.982 0.421
RESID 29 (Q): C 172.800 172.800 173.669 -0.869
RESID 29 (Q): CA 52.300 52.300 54.546 -2.246
RESID 29 (Q): CB 29.100 29.100 31.822 -2.722
RESID 29 (Q): H 8.671 8.671 8.176 0.495
RESID 30 (P): HA 3.870 3.870 4.615 -0.745
RESID 30 (P): CA 63.600 63.600 63.148 0.452
RESID 30 (P): CB 32.400 32.400 30.357 2.043
RESID 31 (E): N 121.500 121.500 119.800 1.700
RESID 31 (E): HA 4.456 4.456 4.435 0.021
RESID 31 (E): C 174.000 174.000 174.531 -0.531
RESID 31 (E): CA 55.600 55.600 55.323 0.277
RESID 31 (E): CB 32.400 32.400 33.378 -0.978
RESID 31 (E): H 7.745 7.745 8.330 -0.585
RESID 32 (V): N 114.400 114.400 119.480 -5.080
RESID 32 (V): HA 4.092 4.092 4.531 -0.439
RESID 32 (V): C 175.700 175.700 174.780 0.920
RESID 32 (V): CA 60.100 60.100 61.946 -1.846
RESID 32 (V): CB 32.400 32.400 32.813 -0.413
RESID 32 (V): H 8.135 8.135 8.482 -0.347
RESID 33 (A): N 125.700 125.700 132.324 -6.624
RESID 33 (A): HA 4.850 4.850 4.417 0.433
RESID 33 (A): C 177.800 177.800 176.901 0.899
RESID 33 (A): CA 53.700 53.700 52.553 1.147
RESID 33 (A): CB 22.300 22.300 19.887 2.413
RESID 33 (A): H 8.727 8.727 8.805 -0.078
RESID 34 (A): N 123.100 123.100 122.513 0.587
RESID 34 (A): HA 4.260 4.260 4.406 -0.146
RESID 34 (A): C 176.500 176.500 175.027 1.473
RESID 34 (A): CA 51.900 51.900 52.052 -0.152
RESID 34 (A): CB 19.300 19.300 20.093 -0.793
RESID 34 (A): H 8.244 8.244 7.956 0.288
RESID 35 (H): HA 4.560 4.560 5.087 -0.527
RESID 35 (H): CA 55.700 55.700 55.189 0.511
RESID 35 (H): CB 32.000 32.000 31.994 0.006
RESID 36 (T): N 117.700 117.700 118.989 -1.289
RESID 36 (T): HA 4.221 4.221 4.681 -0.460
RESID 36 (T): C 170.500 170.500 172.931 -2.431
RESID 36 (T): CA 62.000 62.000 61.990 0.010
RESID 36 (T): CB 72.600 72.600 71.147 1.453
RESID 36 (T): H 8.244 8.244 8.292 -0.048
RESID 37 (W): N 124.900 124.900 127.255 -2.355
RESID 37 (W): HA 5.465 5.465 4.974 0.491
RESID 37 (W): C 176.000 176.000 174.972 1.028
RESID 37 (W): CA 55.700 55.700 56.699 -0.999
RESID 37 (W): CB 31.500 31.500 30.989 0.511
RESID 37 (W): H 8.729 8.729 8.885 -0.156
RESID 38 (L): N 120.900 120.900 124.875 -3.975
RESID 38 (L): HA 4.420 4.420 4.738 -0.318
RESID 38 (L): C 176.000 176.000 175.558 0.442
RESID 38 (L): CA 54.000 54.000 54.411 -0.411
RESID 38 (L): CB 45.800 45.800 43.655 2.145
RESID 38 (L): H 9.631 9.631 8.199 1.432
RESID 39 (L): N 120.200 120.200 122.504 -2.304
RESID 39 (L): HA 4.960 4.960 4.812 0.148
RESID 39 (L): C 178.000 178.000 176.876 1.124
RESID 39 (L): CA 53.400 53.400 54.492 -1.091
RESID 39 (L): CB 39.600 39.600 41.832 -2.232
RESID 39 (L): H 8.465 8.465 8.516 -0.051
RESID 40 (D): N 126.400 126.400 119.005 7.395
RESID 40 (D): HA 4.190 4.190 4.443 -0.253
RESID 40 (D): C 175.200 175.200 177.220 -2.020
RESID 40 (D): CA 57.100 57.100 54.024 3.076
RESID 40 (D): CB 39.400 39.400 41.194 -1.794
RESID 40 (D): H 9.825 9.825 7.941 1.884
RESID 41 (D): N 125.700 125.700 119.998 5.702
RESID 41 (D): HA 4.480 4.480 4.464 0.016
RESID 41 (D): H 7.359 7.359 8.641 -1.282
RESID 42 (E): N 122.700 122.700 118.606 4.094
RESID 42 (E): HA 4.939 4.939 4.705 0.234
RESID 42 (E): C 173.900 173.900 174.084 -0.184
RESID 42 (E): CA 52.900 52.900 53.233 -0.333
RESID 42 (E): CB 31.300 31.300 32.070 -0.770
RESID 42 (E): H 8.107 8.107 8.341 -0.234
RESID 43 (P): HA 5.000 5.000 4.399 0.601
RESID 43 (P): CA 62.700 62.700 62.857 -0.157
RESID 43 (P): CB 32.000 32.000 32.236 -0.236
RESID 44 (V): N 122.800 122.800 123.949 -1.149
RESID 44 (V): HA 4.161 4.161 4.060 0.101
RESID 44 (V): C 173.700 173.700 174.860 -1.160
RESID 44 (V): CA 61.300 61.300 62.791 -1.491
RESID 44 (V): CB 33.600 33.600 30.119 3.481
RESID 44 (V): H 8.416 8.416 8.327 0.089
RESID 45 (R): N 124.800 124.800 125.430 -0.630
RESID 45 (R): HA 4.884 4.884 4.317 0.567
RESID 45 (R): C 174.200 174.200 175.869 -1.669
RESID 45 (R): CA 54.000 54.000 57.000 -3.000
RESID 45 (R): CB 31.500 31.500 31.897 -0.397
RESID 45 (R): H 8.141 8.141 7.944 0.197
RESID 46 (T): N 118.400 118.400 112.800 5.600
RESID 46 (T): HA 4.230 4.230 3.984 0.246
RESID 46 (T): C 174.400 174.400 174.225 0.175
RESID 46 (T): CA 64.200 64.200 64.050 0.150
RESID 46 (T): CB 69.200 69.200 67.742 1.458
RESID 46 (T): H 8.621 8.621 8.018 0.603
RESID 47 (S): N 121.800 121.800 115.854 5.946
RESID 47 (S): HA 4.753 4.753 4.640 0.113
RESID 47 (S): C 174.800 174.800 175.576 -0.776
RESID 47 (S): CA 58.300 58.300 57.313 0.987
RESID 47 (S): CB 64.600 64.600 63.803 0.796
RESID 47 (S): H 9.390 9.390 8.148 1.242
RESID 48 (E): N 119.900 119.900 121.742 -1.842
RESID 48 (E): HA 4.090 4.090 4.079 0.011
RESID 48 (E): C 176.800 176.800 176.801 -0.001
RESID 48 (E): CA 59.700 59.700 59.118 0.582
RESID 48 (E): CB 29.100 29.100 29.516 -0.416
RESID 48 (E): H 9.136 9.136 8.707 0.429
RESID 49 (N): N 113.000 113.000 116.055 -3.055
RESID 49 (N): HA 4.890 4.890 4.586 0.304
RESID 49 (N): C 173.800 173.800 173.832 -0.032
RESID 49 (N): CA 52.700 52.700 53.776 -1.076
RESID 49 (N): CB 39.600 39.600 38.290 1.310
RESID 49 (N): H 8.223 8.223 8.286 -0.063
RESID 50 (A): N 123.500 123.500 118.530 4.970
RESID 50 (A): HA 5.385 5.385 4.963 0.422
RESID 50 (A): C 175.000 175.000 174.691 0.309
RESID 50 (A): CA 52.000 52.000 52.030 -0.030
RESID 50 (A): CB 21.700 21.700 21.424 0.276
RESID 50 (A): H 7.446 7.446 7.289 0.157
RESID 51 (E): N 122.200 122.200 122.273 -0.073
RESID 51 (E): HA 4.630 4.630 4.649 -0.019
RESID 51 (E): C 174.000 174.000 174.066 -0.066
RESID 51 (E): CA 55.300 55.300 56.237 -0.937
RESID 51 (E): CB 33.100 33.100 33.706 -0.606
RESID 51 (E): H 9.148 9.148 8.023 1.125
RESID 52 (V): N 124.100 124.100 122.911 1.189
RESID 52 (V): HA 4.560 4.560 4.326 0.234
RESID 52 (V): C 176.000 176.000 175.606 0.394
RESID 52 (V): CA 61.400 61.400 60.873 0.527
RESID 52 (V): CB 33.300 33.300 32.641 0.659
RESID 52 (V): H 7.990 7.990 8.330 -0.340
RESID 53 (V): N 123.600 123.600 119.385 4.215
RESID 53 (V): HA 4.560 4.560 4.352 0.208
RESID 53 (V): C 174.700 174.700 173.012 1.688
RESID 53 (V): CA 60.300 60.300 60.610 -0.310
RESID 53 (V): CB 36.800 36.800 35.188 1.613
RESID 53 (V): H 8.972 8.972 8.184 0.788
RESID 54 (F): N 119.000 119.000 120.091 -1.091
RESID 54 (F): HA 5.238 5.238 4.630 0.608
RESID 54 (F): C 173.200 173.200 173.012 0.188
RESID 54 (F): CA 55.900 55.900 55.612 0.288
RESID 54 (F): CB 40.900 40.900 41.305 -0.405
RESID 54 (F): H 7.507 7.507 7.383 0.124
RESID 55 (F): N 117.400 117.400 121.489 -4.089
RESID 55 (F): HA 5.008 5.008 4.680 0.328
RESID 55 (F): C 176.600 176.600 175.483 1.117
RESID 55 (F): CA 56.800 56.800 56.091 0.709
RESID 55 (F): CB 43.800 43.800 41.333 2.467
RESID 55 (F): H 9.279 9.279 7.730 1.549
RESID 56 (E): N 120.300 120.300 117.431 2.869
RESID 56 (E): HA 3.959 3.959 3.968 -0.009
RESID 56 (E): C 177.300 177.300 175.537 1.763
RESID 56 (E): CA 56.000 56.000 57.310 -1.310
RESID 56 (E): CB 27.400 27.400 27.875 -0.475
RESID 56 (E): H 9.731 9.731 9.060 0.671
RESID 57 (N): N 111.600 111.600 115.547 -3.947
RESID 57 (N): HA 4.296 4.296 4.602 -0.306
RESID 57 (N): C 173.300 173.300 175.638 -2.338
RESID 57 (N): CA 54.300 54.300 53.673 0.627
RESID 57 (N): CB 37.600 37.600 38.181 -0.581
RESID 57 (N): H 9.146 9.146 8.620 0.526
RESID 58 (G): N 103.500 103.500 102.605 0.895
RESID 58 (G): CA 45.000 45.000 45.850 -0.850
RESID 58 (G): H 7.356 7.356 8.219 -0.863
RESID 59 (L): N 119.800 119.800 119.340 0.460
RESID 59 (L): HA 4.299 4.299 4.384 -0.085
RESID 59 (L): C 175.600 175.600 175.633 -0.033
RESID 59 (L): CA 56.600 56.600 55.659 0.941
RESID 59 (L): CB 43.500 43.500 43.236 0.264
RESID 59 (L): H 7.341 7.341 7.390 -0.049
RESID 60 (R): N 116.700 116.700 116.757 -0.057
RESID 60 (R): HA 5.211 5.211 4.817 0.394
RESID 60 (R): C 173.700 173.700 173.901 -0.201
RESID 60 (R): CA 54.800 54.800 54.744 0.056
RESID 60 (R): CB 33.900 33.900 33.936 -0.036
RESID 60 (R): H 7.188 7.188 7.228 -0.040
RESID 61 (H): N 126.500 126.500 119.854 6.646
RESID 61 (H): HA 4.840 4.840 5.030 -0.190
RESID 61 (H): C 173.600 173.600 173.818 -0.218
RESID 61 (H): CA 56.800 56.800 55.791 1.009
RESID 61 (H): CB 35.900 35.900 33.067 2.833
RESID 61 (H): H 8.824 8.824 8.157 0.667
RESID 62 (L): N 124.100 124.100 124.083 0.017
RESID 62 (L): HA 5.630 5.630 5.261 0.369
RESID 62 (L): C 173.200 173.200 174.699 -1.499
RESID 62 (L): CA 55.000 55.000 54.030 0.970
RESID 62 (L): CB 47.000 47.000 45.184 1.816
RESID 62 (L): H 9.040 9.040 8.632 0.408
RESID 63 (L): N 124.200 124.200 124.983 -0.783
RESID 63 (L): HA 4.521 4.521 4.710 -0.189
RESID 63 (L): C 173.600 173.600 174.717 -1.117
RESID 63 (L): CA 52.800 52.800 53.688 -0.888
RESID 63 (L): CB 42.700 42.700 44.516 -1.815
RESID 63 (L): H 8.350 8.350 8.122 0.228
RESID 64 (L): N 128.100 128.100 129.379 -1.279
RESID 64 (L): HA 5.200 5.200 5.204 -0.003
RESID 64 (L): C 175.400 175.400 174.845 0.555
RESID 64 (L): CA 53.500 53.500 53.483 0.017
RESID 64 (L): CB 44.700 44.700 44.331 0.369
RESID 64 (L): H 8.765 8.765 7.843 0.922
RESID 65 (L): N 125.700 125.700 127.358 -1.658
RESID 65 (L): HA 5.110 5.110 4.834 0.276
RESID 65 (L): C 175.900 175.900 175.885 0.015
RESID 65 (L): CA 53.100 53.100 53.872 -0.772
RESID 65 (L): CB 45.100 45.100 44.019 1.081
RESID 65 (L): H 9.023 9.023 8.057 0.966
RESID 66 (K): N 118.000 118.000 122.281 -4.281
RESID 66 (K): HA 4.777 4.777 4.617 0.160
RESID 66 (K): C 174.700 174.700 176.583 -1.883
RESID 66 (K): CA 54.700 54.700 54.888 -0.188
RESID 66 (K): CB 36.700 36.700 33.922 2.778
RESID 66 (K): H 8.175 8.175 7.616 0.559
RESID 67 (N): N 115.900 115.900 116.087 -0.187
RESID 67 (N): HA 4.006 4.006 4.338 -0.332
RESID 67 (N): C 176.200 176.200 174.829 1.371
RESID 67 (N): CA 53.900 53.900 53.627 0.273
RESID 67 (N): CB 36.700 36.700 37.340 -0.640
RESID 67 (N): H 8.667 8.667 8.560 0.107
RESID 68 (L): N 115.500 115.500 119.482 -3.982
RESID 68 (L): HA 4.020 4.020 4.381 -0.361
RESID 68 (L): C 177.700 177.700 176.984 0.716
RESID 68 (L): CA 56.400 56.400 55.305 1.095
RESID 68 (L): CB 43.700 43.700 41.051 2.649
RESID 68 (L): H 7.794 7.794 8.093 -0.299
RESID 69 (R): N 122.400 122.400 123.972 -1.572
RESID 69 (R): HA 4.790 4.790 4.822 -0.032
RESID 69 (R): C 175.100 175.100 175.392 -0.292
RESID 69 (R): CA 53.100 53.100 53.916 -0.816
RESID 69 (R): CB 30.500 30.500 29.259 1.241
RESID 69 (R): H 9.456 9.456 7.669 1.787
RESID 70 (P): HA 4.173 4.173 4.571 -0.398
RESID 70 (P): C 178.300 178.300 178.300 0.000
RESID 70 (P): CA 66.000 66.000 65.014 0.986
RESID 70 (P): CB 31.600 31.600 32.128 -0.528
RESID 71 (Q): N 114.200 114.200 118.645 -4.445
RESID 71 (Q): HA 4.263 4.263 4.016 0.247
RESID 71 (Q): C 175.400 175.400 177.025 -1.625
RESID 71 (Q): CA 57.400 57.400 58.293 -0.893
RESID 71 (Q): CB 28.000 28.000 28.517 -0.517
RESID 71 (Q): H 8.810 8.810 8.066 0.744
RESID 72 (D): N 120.500 120.500 117.704 2.796
RESID 72 (D): HA 5.012 5.012 4.455 0.557
RESID 72 (D): C 175.300 175.300 176.727 -1.427
RESID 72 (D): CA 55.500 55.500 56.008 -0.508
RESID 72 (D): CB 41.500 41.500 40.457 1.043
RESID 72 (D): H 8.354 8.354 8.383 -0.029
RESID 73 (S): N 114.500 114.500 116.202 -1.702
RESID 73 (S): HA 4.842 4.842 4.297 0.545
RESID 73 (S): C 175.400 175.400 173.702 1.698
RESID 73 (S): CA 60.900 60.900 59.706 1.194
RESID 73 (S): CB 64.000 64.000 63.438 0.562
RESID 73 (S): H 7.385 7.385 8.206 -0.821
RESID 74 (C): N 119.400 119.400 123.273 -3.873
RESID 74 (C): HA 4.984 4.984 4.650 0.334
RESID 74 (C): C 172.000 172.000 173.118 -1.118
RESID 74 (C): CA 57.100 57.100 57.903 -0.803
RESID 74 (C): CB 29.600 29.600 30.165 -0.565
RESID 74 (C): H 8.633 8.633 8.340 0.293
RESID 75 (R): N 122.700 122.700 122.164 0.536
RESID 75 (R): HA 4.264 4.264 4.388 -0.124
RESID 75 (R): C 175.700 175.700 174.898 0.802
RESID 75 (R): CA 56.100 56.100 55.817 0.283
RESID 75 (R): CB 30.300 30.300 30.963 -0.663
RESID 75 (R): H 7.987 7.987 8.288 -0.301
RESID 76 (V): N 132.600 132.600 128.311 4.289
RESID 76 (V): HA 4.650 4.650 4.318 0.332
RESID 76 (V): C 175.000 175.000 174.312 0.688
RESID 76 (V): CA 61.900 61.900 60.416 1.484
RESID 76 (V): CB 33.600 33.600 32.350 1.250
RESID 76 (V): H 9.191 9.191 7.954 1.237
RESID 77 (T): N 122.300 122.300 123.997 -1.697
RESID 77 (T): HA 4.980 4.980 4.756 0.224
RESID 77 (T): C 171.700 171.700 172.402 -0.702
RESID 77 (T): CA 61.600 61.600 61.229 0.371
RESID 77 (T): CB 72.300 72.300 71.290 1.010
RESID 77 (T): H 8.962 8.962 8.533 0.429
RESID 78 (F): N 127.400 127.400 128.170 -0.770
RESID 78 (F): HA 4.490 4.490 4.184 0.306
RESID 78 (F): C 172.200 172.200 172.131 0.069
RESID 78 (F): CA 56.800 56.800 55.311 1.489
RESID 78 (F): CB 40.400 40.400 41.078 -0.678
RESID 78 (F): H 8.905 8.905 8.213 0.692
RESID 79 (L): N 126.800 126.800 129.985 -3.185
RESID 79 (L): HA 4.814 4.814 4.578 0.236
RESID 79 (L): C 174.800 174.800 173.949 0.851
RESID 79 (L): CA 53.000 53.000 53.025 -0.025
RESID 79 (L): CB 46.100 46.100 44.121 1.979
RESID 79 (L): H 7.906 7.906 7.892 0.014
RESID 80 (A): N 122.500 122.500 128.143 -5.643
RESID 80 (A): HA 4.108 4.108 4.688 -0.580
RESID 80 (A): C 176.900 176.900 177.327 -0.427
RESID 80 (A): CA 51.600 51.600 49.952 1.648
RESID 80 (A): CB 19.800 19.800 18.695 1.105
RESID 80 (A): H 7.921 7.921 7.297 0.624
RESID 81 (G): N 115.800 115.800 112.720 3.080
RESID 81 (G): C 174.500 174.500 173.953 0.547
RESID 81 (G): CA 47.300 47.300 45.290 2.010
RESID 81 (G): H 8.849 8.849 7.833 1.016
RESID 82 (D): N 126.400 126.400 121.255 5.145
RESID 82 (D): HA 4.450 4.450 4.316 0.134
RESID 82 (D): C 175.700 175.700 176.256 -0.556
RESID 82 (D): CA 54.200 54.200 56.044 -1.845
RESID 82 (D): CB 40.800 40.800 40.744 0.056
RESID 82 (D): H 8.657 8.657 8.346 0.311
RESID 83 (M): N 121.900 121.900 118.959 2.941
RESID 83 (M): HA 4.405 4.405 4.500 -0.095
RESID 83 (M): C 174.400 174.400 174.277 0.123
RESID 83 (M): CA 55.700 55.700 55.092 0.608
RESID 83 (M): CB 34.100 34.100 33.452 0.648
RESID 83 (M): H 8.087 8.087 7.407 0.680
RESID 84 (V): N 121.700 121.700 124.749 -3.049
RESID 84 (V): HA 5.010 5.010 4.403 0.607
RESID 84 (V): C 174.500 174.500 174.780 -0.280
RESID 84 (V): CA 60.400 60.400 60.121 0.279
RESID 84 (V): CB 35.300 35.300 33.694 1.606
RESID 84 (V): H 8.113 8.113 8.354 -0.241
RESID 85 (T): N 122.800 122.800 119.783 3.017
RESID 85 (T): HA 4.361 4.361 4.685 -0.324
RESID 85 (T): C 170.800 170.800 172.679 -1.879
RESID 85 (T): CA 60.600 60.600 60.612 -0.012
RESID 85 (T): CB 69.300 69.300 70.521 -1.221
RESID 85 (T): H 8.728 8.728 8.239 0.489
RESID 86 (S): N 121.300 121.300 118.668 2.632
RESID 86 (S): HA 5.853 5.853 5.064 0.789
RESID 86 (S): C 172.400 172.400 172.416 -0.016
RESID 86 (S): CA 56.900 56.900 57.996 -1.096
RESID 86 (S): CB 67.200 67.200 64.802 2.397
RESID 86 (S): H 8.229 8.229 8.374 -0.145
RESID 87 (A): N 124.800 124.800 128.621 -3.821
RESID 87 (A): HA 4.530 4.530 4.597 -0.067
RESID 87 (A): C 174.100 174.100 175.357 -1.257
RESID 87 (A): CA 51.700 51.700 51.097 0.603
RESID 87 (A): CB 22.500 22.500 22.270 0.230
RESID 87 (A): H 9.240 9.240 8.268 0.972
RESID 88 (F): N 116.500 116.500 118.802 -2.302
RESID 88 (F): HA 5.170 5.170 4.641 0.529
RESID 88 (F): C 174.700 174.700 175.696 -0.996
RESID 88 (F): CA 58.500 58.500 58.449 0.051
RESID 88 (F): CB 41.800 41.800 40.323 1.477
RESID 88 (F): H 8.878 8.878 8.456 0.422
RESID 89 (L): N 124.700 124.700 120.570 4.130
RESID 89 (L): HA 5.449 5.449 5.051 0.398
RESID 89 (L): C 176.100 176.100 175.867 0.233
RESID 89 (L): CA 53.700 53.700 54.221 -0.521
RESID 89 (L): CB 44.600 44.600 46.208 -1.608
RESID 89 (L): H 9.306 9.306 8.467 0.839
RESID 90 (T): N 124.000 124.000 122.210 1.790
RESID 90 (T): HA 4.053 4.053 4.679 -0.626
RESID 90 (T): C 172.300 172.300 172.675 -0.375
RESID 90 (T): CA 61.900 61.900 61.633 0.268
RESID 90 (T): CB 70.700 70.700 70.919 -0.219
RESID 90 (T): H 8.993 8.993 8.451 0.542
RESID 91 (V): N 126.500 126.500 125.319 1.181
RESID 91 (V): HA 4.500 4.500 5.031 -0.531
RESID 91 (V): C 175.300 175.300 175.829 -0.529
RESID 91 (V): CA 60.200 60.200 60.782 -0.582
RESID 91 (V): CB 42.500 42.500 34.646 7.854
RESID 91 (V): H 8.553 8.553 8.580 -0.027
RESID 92 (R): N 127.000 127.000 127.036 -0.036
RESID 92 (R): HA 4.440 4.440 4.374 0.066
RESID 92 (R): C 175.800 175.800 175.809 -0.009
RESID 92 (R): CA 54.900 54.900 56.312 -1.412
RESID 92 (R): CB 31.900 31.900 31.770 0.130
RESID 92 (R): H 8.712 8.712 8.039 0.673
RESID 93 (G): N 110.400 110.400 107.454 2.946
RESID 93 (G): C 173.600 173.600 173.591 0.009
RESID 93 (G): CA 44.900 44.900 44.848 0.052
RESID 93 (G): H 8.665 8.665 8.182 0.483
RESID 95 (L): HA 3.998 3.998 4.446 -0.448
RESID 95 (L): C 176.600 176.600 177.130 -0.530
RESID 95 (L): CA 53.500 53.500 55.861 -2.361
RESID 95 (L): CB 44.000 44.000 42.631 1.369
RESID 96 (E): N 121.300 121.300 115.892 5.408
RESID 96 (E): HA 4.263 4.263 4.424 -0.161
RESID 96 (E): C 176.700 176.700 175.113 1.587
RESID 96 (E): CA 57.900 57.900 55.785 2.115
RESID 96 (E): CB 29.800 29.800 31.178 -1.378
RESID 96 (E): H 8.040 8.040 8.125 -0.085
RESID 97 (H): N 119.900 119.900 119.489 0.411
RESID 97 (H): HA 4.033 4.033 4.868 -0.835
RESID 97 (H): C 175.300 175.300 174.452 0.848
RESID 97 (H): CA 56.700 56.700 56.167 0.533
RESID 97 (H): CB 31.100 31.100 30.364 0.736
RESID 97 (H): H 8.127 8.127 8.276 -0.149
N HA C CA CB H
RESID 3 (K): 0.602 -0.273 1.342 0.769 -2.098 0.396
RESID 4 (N): 1.973 -1.002 0.220 -0.166 -1.791 0.018
RESID 5 (T): -5.669 -0.006 -1.515 -1.560 1.002 0.572
RESID 6 (V): -6.440 0.164 -2.982 -0.861 -1.064 -0.267
RESID 7 (V): 0.079 -0.235 1.098 0.494 -0.711 0.358
RESID 8 (R): 2.200 0.014 0.108 1.323 -0.894 -0.169
RESID 9 (G): 2.369 ----- 0.015 0.498 ----- 0.240
RESID 10 (L): -4.281 -0.039 0.472 -0.189 0.595 0.073
RESID 11 (E): -0.447 0.166 -0.796 -0.553 0.145 -0.292
RESID 12 (N): -3.974 0.134 1.369 0.049 -0.361 0.167
RESID 13 (V): 0.584 -0.030 -0.253 1.230 1.486 0.526
RESID 14 (E): 3.184 0.001 -0.057 0.646 -1.368 0.095
RESID 15 (A): 2.652 0.152 0.044 -2.158 1.693 0.529
RESID 16 (L): -0.023 0.332 0.415 -0.047 0.792 0.037
RESID 17 (E): 2.248 0.163 -0.634 0.215 0.054 -0.465
RESID 18 (G): 6.614 ----- 0.313 -0.433 ----- 1.619
RESID 19 (G): 8.883 ----- -1.301 -0.138 ----- 1.251
RESID 20 (E): -5.503 0.080 0.809 -0.951 0.585 -0.536
RESID 21 (A): -4.991 -0.263 -1.751 -0.228 2.782 0.499
RESID 22 (L): 1.906 0.092 -1.158 0.047 0.681 -0.379
RESID 23 (F): 0.290 0.590 -1.801 0.331 2.192 0.786
RESID 24 (E): -4.059 0.773 -0.440 -0.789 3.659 -0.100
RESID 25 (C): -3.041 -0.039 -1.739 -0.714 -0.553 0.789
RESID 26 (Q): -0.005 0.722 -0.001 -1.062 1.234 0.126
RESID 27 (L): 1.422 0.342 0.786 -1.054 -2.211 1.250
RESID 28 (S): -9.981 -0.403 3.460 2.094 0.777 -0.231
RESID 29 (Q): -1.645 0.421 -0.869 -2.246 -2.722 0.495
RESID 30 (P): ----- -0.745 ----- 0.452 2.043 -----
RESID 31 (E): 1.700 0.021 -0.531 0.277 -0.978 -0.585
RESID 32 (V): -5.080 -0.439 0.920 -1.846 -0.413 -0.347
RESID 33 (A): -6.624 0.433 0.899 1.147 2.413 -0.078
RESID 34 (A): 0.587 -0.146 1.473 -0.152 -0.793 0.288
RESID 35 (H): ----- -0.527 ----- 0.511 0.006 -----
RESID 36 (T): -1.289 -0.460 -2.431 0.010 1.453 -0.048
RESID 37 (W): -2.355 0.491 1.028 -0.999 0.511 -0.156
RESID 38 (L): -3.975 -0.318 0.442 -0.411 2.145 1.432
RESID 39 (L): -2.304 0.148 1.124 -1.091 -2.232 -0.051
RESID 40 (D): 7.395 -0.253 -2.020 3.076 -1.794 1.884
RESID 41 (D): 5.702 0.016 ----- ----- ----- -1.282
RESID 42 (E): 4.094 0.234 -0.184 -0.333 -0.770 -0.234
RESID 43 (P): ----- 0.601 ----- -0.157 -0.236 -----
RESID 44 (V): -1.149 0.101 -1.160 -1.491 3.481 0.089
RESID 45 (R): -0.630 0.567 -1.669 -3.000 -0.397 0.197
RESID 46 (T): 5.600 0.246 0.175 0.150 1.458 0.603
RESID 47 (S): 5.946 0.113 -0.776 0.987 0.796 1.242
RESID 48 (E): -1.842 0.011 -0.001 0.582 -0.416 0.429
RESID 49 (N): -3.055 0.304 -0.032 -1.076 1.310 -0.063
RESID 50 (A): 4.970 0.422 0.309 -0.030 0.276 0.157
RESID 51 (E): -0.073 -0.019 -0.066 -0.937 -0.606 1.125
RESID 52 (V): 1.189 0.234 0.394 0.527 0.659 -0.340
RESID 53 (V): 4.215 0.208 1.688 -0.310 1.613 0.788
RESID 54 (F): -1.091 0.608 0.188 0.288 -0.405 0.124
RESID 55 (F): -4.089 0.328 1.117 0.709 2.467 1.549
RESID 56 (E): 2.869 -0.009 1.763 -1.310 -0.475 0.671
RESID 57 (N): -3.947 -0.306 -2.338 0.627 -0.581 0.526
RESID 58 (G): 0.895 ----- ----- -0.850 ----- -0.863
RESID 59 (L): 0.460 -0.085 -0.033 0.941 0.264 -0.049
RESID 60 (R): -0.057 0.394 -0.201 0.056 -0.036 -0.040
RESID 61 (H): 6.646 -0.190 -0.218 1.009 2.833 0.667
RESID 62 (L): 0.017 0.369 -1.499 0.970 1.816 0.408
RESID 63 (L): -0.783 -0.189 -1.117 -0.888 -1.815 0.228
RESID 64 (L): -1.279 -0.003 0.555 0.017 0.369 0.922
RESID 65 (L): -1.658 0.276 0.015 -0.772 1.081 0.966
RESID 66 (K): -4.281 0.160 -1.883 -0.188 2.778 0.559
RESID 67 (N): -0.187 -0.332 1.371 0.273 -0.640 0.107
RESID 68 (L): -3.982 -0.361 0.716 1.095 2.649 -0.299
RESID 69 (R): -1.572 -0.032 -0.292 -0.816 1.241 1.787
RESID 70 (P): ----- -0.398 0.000 0.986 -0.528 -----
RESID 71 (Q): -4.445 0.247 -1.625 -0.893 -0.517 0.744
RESID 72 (D): 2.796 0.557 -1.427 -0.508 1.043 -0.029
RESID 73 (S): -1.702 0.545 1.698 1.194 0.562 -0.821
RESID 74 (C): -3.873 0.334 -1.118 -0.803 -0.565 0.293
RESID 75 (R): 0.536 -0.124 0.802 0.283 -0.663 -0.301
RESID 76 (V): 4.289 0.332 0.688 1.484 1.250 1.237
RESID 77 (T): -1.697 0.224 -0.702 0.371 1.010 0.429
RESID 78 (F): -0.770 0.306 0.069 1.489 -0.678 0.692
RESID 79 (L): -3.185 0.236 0.851 -0.025 1.979 0.014
RESID 80 (A): -5.643 -0.580 -0.427 1.648 1.105 0.624
RESID 81 (G): 3.080 ----- 0.547 2.010 ----- 1.016
RESID 82 (D): 5.145 0.134 -0.556 -1.845 0.056 0.311
RESID 83 (M): 2.941 -0.095 0.123 0.608 0.648 0.680
RESID 84 (V): -3.049 0.607 -0.280 0.279 1.606 -0.241
RESID 85 (T): 3.017 -0.324 -1.879 -0.012 -1.221 0.489
RESID 86 (S): 2.632 0.789 -0.016 -1.096 2.397 -0.145
RESID 87 (A): -3.821 -0.067 -1.257 0.603 0.230 0.972
RESID 88 (F): -2.302 0.529 -0.996 0.051 1.477 0.422
RESID 89 (L): 4.130 0.398 0.233 -0.521 -1.608 0.839
RESID 90 (T): 1.790 -0.626 -0.375 0.268 -0.219 0.542
RESID 91 (V): 1.181 -0.531 -0.529 -0.582 7.854 -0.027
RESID 92 (R): -0.036 0.066 -0.009 -1.412 0.130 0.673
RESID 93 (G): 2.946 ----- 0.009 0.052 ----- 0.483
RESID 95 (L): ----- -0.448 -0.530 -2.361 1.369 -----
RESID 96 (E): 5.408 -0.161 1.587 2.115 -1.378 -0.085
RESID 97 (H): 0.411 -0.835 0.848 0.533 0.736 -0.149
DATA CS_STAT_INFO N RMS: 3.634 ppm Count: 90 Average Difference: 0.007 +/- 3.654 ppm
DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 101 Average Difference: -0.070 +/- 0.379 ppm
DATA CS_STAT_INFO C RMS: 1.117 ppm Count: 90 Average Difference: 0.113 +/- 1.117 ppm
DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 94 Average Difference: 0.044 +/- 1.051 ppm
DATA CS_STAT_INFO CB RMS: 1.657 ppm Count: 88 Average Difference: -0.453 +/- 1.603 ppm
DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 90 Average Difference: -0.319 +/- 0.594 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 126.468 -0.368
RESID 2 (A): HA 4.374 4.374 4.696 -0.322
RESID 2 (A): C 177.500 177.500 176.985 0.515
RESID 2 (A): CA 52.400 52.400 52.580 -0.180
RESID 2 (A): CB 19.200 19.200 20.238 -1.038
RESID 2 (A): H 8.204 8.204 8.387 -0.183
RESID 3 (K): N 121.500 121.500 120.301 1.199
RESID 3 (K): HA 4.250 4.250 4.464 -0.214
RESID 3 (K): C 176.100 176.100 173.667 2.433
RESID 3 (K): CA 56.200 56.200 56.704 -0.504
RESID 3 (K): CB 32.800 32.800 33.689 -0.889
RESID 3 (K): H 8.364 8.364 7.890 0.474
RESID 4 (N): N 122.700 122.700 122.624 0.076
RESID 4 (N): HA 4.554 4.554 5.874 -1.320
RESID 4 (N): C 174.600 174.600 174.394 0.206
RESID 4 (N): CA 51.900 51.900 52.148 -0.248
RESID 4 (N): CB 38.300 38.300 40.696 -2.396
RESID 4 (N): H 8.534 8.534 8.302 0.232
RESID 5 (T): N 113.900 113.900 118.277 -4.377
RESID 5 (T): HA 4.463 4.463 4.661 -0.198
RESID 5 (T): C 172.200 172.200 173.431 -1.231
RESID 5 (T): CA 60.400 60.400 61.563 -1.163
RESID 5 (T): CB 72.700 72.700 72.088 0.612
RESID 5 (T): H 8.886 8.886 8.380 0.506
RESID 6 (V): N 121.100 121.100 127.819 -6.719
RESID 6 (V): HA 3.980 3.980 3.877 0.103
RESID 6 (V): C 172.200 172.200 175.501 -3.301
RESID 6 (V): CA 62.500 62.500 63.402 -0.902
RESID 6 (V): CB 31.400 31.400 32.709 -1.309
RESID 6 (V): H 8.428 8.428 8.682 -0.254
RESID 7 (V): N 129.400 129.400 128.903 0.497
RESID 7 (V): HA 3.980 3.980 4.187 -0.207
RESID 7 (V): C 176.500 176.500 175.377 1.123
RESID 7 (V): CA 64.400 64.400 64.423 -0.023
RESID 7 (V): CB 32.300 32.300 32.725 -0.425
RESID 7 (V): H 8.860 8.860 8.741 0.119
RESID 8 (R): N 120.500 120.500 117.963 2.537
RESID 8 (R): HA 4.558 4.558 4.540 0.018
RESID 8 (R): C 174.800 174.800 174.765 0.035
RESID 8 (R): CA 56.300 56.300 54.977 1.323
RESID 8 (R): CB 32.500 32.500 33.296 -0.796
RESID 8 (R): H 7.724 7.724 7.687 0.037
RESID 9 (G): N 112.800 112.800 109.286 3.514
RESID 9 (G): C 173.300 173.300 173.362 -0.062
RESID 9 (G): CA 43.800 43.800 43.346 0.453
RESID 9 (G): H 8.727 8.727 8.363 0.364
RESID 10 (L): N 115.400 115.400 121.543 -6.143
RESID 10 (L): HA 4.460 4.460 4.504 -0.044
RESID 10 (L): C 177.000 177.000 176.477 0.523
RESID 10 (L): CA 55.100 55.100 55.567 -0.467
RESID 10 (L): CB 43.500 43.500 42.833 0.667
RESID 10 (L): H 7.851 7.851 7.832 0.019
RESID 11 (E): N 120.400 120.400 119.068 1.332
RESID 11 (E): HA 4.726 4.726 4.620 0.106
RESID 11 (E): C 175.100 175.100 175.004 0.096
RESID 11 (E): CA 54.200 54.200 54.319 -0.119
RESID 11 (E): CB 32.700 32.700 32.658 0.042
RESID 11 (E): H 8.507 8.507 8.550 -0.043
RESID 12 (N): N 118.600 118.600 119.278 -0.678
RESID 12 (N): HA 5.113 5.113 4.976 0.137
RESID 12 (N): C 176.100 176.100 175.327 0.773
RESID 12 (N): CA 53.800 53.800 53.478 0.322
RESID 12 (N): CB 38.700 38.700 38.710 -0.010
RESID 12 (N): H 8.770 8.770 8.513 0.257
RESID 13 (V): N 120.300 120.300 122.493 -2.193
RESID 13 (V): HA 4.253 4.253 4.237 0.016
RESID 13 (V): C 174.200 174.200 174.193 0.007
RESID 13 (V): CA 62.200 62.200 61.781 0.419
RESID 13 (V): CB 36.200 36.200 34.935 1.265
RESID 13 (V): H 8.583 8.583 7.920 0.663
RESID 14 (E): N 128.100 128.100 126.911 1.189
RESID 14 (E): HA 5.250 5.250 5.370 -0.120
RESID 14 (E): C 174.700 174.700 175.186 -0.486
RESID 14 (E): CA 54.900 54.900 54.845 0.055
RESID 14 (E): CB 30.700 30.700 33.099 -2.399
RESID 14 (E): H 8.545 8.545 8.625 -0.080
RESID 15 (A): N 128.800 128.800 127.242 1.558
RESID 15 (A): HA 4.760 4.760 4.754 0.006
RESID 15 (A): C 175.100 175.100 175.000 0.100
RESID 15 (A): CA 49.700 49.700 51.727 -2.027
RESID 15 (A): CB 23.500 23.500 21.917 1.583
RESID 15 (A): H 9.050 9.050 8.565 0.485
RESID 16 (L): N 121.300 121.300 119.327 1.973
RESID 16 (L): HA 4.710 4.710 4.559 0.151
RESID 16 (L): C 176.600 176.600 176.394 0.206
RESID 16 (L): CA 53.300 53.300 54.094 -0.794
RESID 16 (L): CB 44.000 44.000 43.015 0.985
RESID 16 (L): H 8.530 8.530 8.272 0.258
RESID 17 (E): N 121.300 121.300 121.943 -0.643
RESID 17 (E): HA 4.260 4.260 3.901 0.359
RESID 17 (E): C 176.700 176.700 177.409 -0.709
RESID 17 (E): CA 57.900 57.900 58.276 -0.376
RESID 17 (E): CB 29.800 29.800 30.010 -0.210
RESID 17 (E): H 8.040 8.040 7.956 0.084
RESID 18 (G): N 116.500 116.500 115.005 1.495
RESID 18 (G): C 174.900 174.900 173.823 1.077
RESID 18 (G): CA 44.900 44.900 45.049 -0.149
RESID 18 (G): H 9.925 9.925 8.577 1.348
RESID 19 (G): N 116.500 116.500 107.816 8.684
RESID 19 (G): C 171.000 171.000 172.387 -1.387
RESID 19 (G): CA 43.600 43.600 44.052 -0.452
RESID 19 (G): H 8.669 8.669 7.774 0.895
RESID 20 (E): N 113.700 113.700 116.508 -2.808
RESID 20 (E): HA 5.336 5.336 5.040 0.296
RESID 20 (E): C 175.600 175.600 174.742 0.858
RESID 20 (E): CA 53.500 53.500 54.739 -1.239
RESID 20 (E): CB 33.600 33.600 33.234 0.366
RESID 20 (E): H 7.760 7.760 8.333 -0.573
RESID 21 (A): N 120.400 120.400 122.879 -2.479
RESID 21 (A): HA 4.491 4.491 4.771 -0.280
RESID 21 (A): C 173.400 173.400 175.191 -1.791
RESID 21 (A): CA 51.100 51.100 51.463 -0.363
RESID 21 (A): CB 25.000 25.000 22.257 2.743
RESID 21 (A): H 8.846 8.846 8.254 0.592
RESID 22 (L): N 123.800 123.800 122.160 1.640
RESID 22 (L): HA 5.236 5.236 5.050 0.186
RESID 22 (L): C 175.000 175.000 176.037 -1.037
RESID 22 (L): CA 53.800 53.800 53.792 0.008
RESID 22 (L): CB 45.000 45.000 43.496 1.504
RESID 22 (L): H 7.974 7.974 8.385 -0.411
RESID 23 (F): N 124.700 124.700 124.821 -0.121
RESID 23 (F): HA 5.430 5.430 4.790 0.640
RESID 23 (F): C 173.200 173.200 174.887 -1.687
RESID 23 (F): CA 57.400 57.400 57.282 0.118
RESID 23 (F): CB 42.600 42.600 39.827 2.773
RESID 23 (F): H 9.272 9.272 8.309 0.963
RESID 24 (E): N 121.500 121.500 123.317 -1.817
RESID 24 (E): HA 5.780 5.780 5.585 0.195
RESID 24 (E): C 175.400 175.400 175.349 0.051
RESID 24 (E): CA 54.800 54.800 54.226 0.574
RESID 24 (E): CB 34.300 34.300 33.399 0.901
RESID 24 (E): H 8.612 8.612 8.352 0.260
RESID 25 (C): N 119.800 119.800 118.802 0.998
RESID 25 (C): HA 5.035 5.035 4.772 0.263
RESID 25 (C): C 172.400 172.400 173.264 -0.864
RESID 25 (C): CA 55.700 55.700 57.697 -1.997
RESID 25 (C): CB 30.900 30.900 32.585 -1.685
RESID 25 (C): H 9.201 9.201 8.223 0.978
RESID 26 (Q): N 121.800 121.800 120.074 1.726
RESID 26 (Q): HA 5.418 5.418 5.207 0.211
RESID 26 (Q): C 174.700 174.700 174.510 0.190
RESID 26 (Q): CA 54.000 54.000 54.752 -0.752
RESID 26 (Q): CB 32.300 32.300 30.386 1.914
RESID 26 (Q): H 8.705 8.705 8.654 0.051
RESID 27 (L): N 127.800 127.800 126.207 1.593
RESID 27 (L): HA 5.200 5.200 4.793 0.407
RESID 27 (L): C 176.300 176.300 174.708 1.592
RESID 27 (L): CA 53.100 53.100 54.005 -0.905
RESID 27 (L): CB 43.900 43.900 45.845 -1.945
RESID 27 (L): H 9.326 9.326 8.174 1.152
RESID 28 (S): N 113.100 113.100 121.065 -7.965
RESID 28 (S): HA 4.276 4.276 4.632 -0.356
RESID 28 (S): C 176.300 176.300 173.003 3.297
RESID 28 (S): CA 60.100 60.100 58.417 1.683
RESID 28 (S): CB 63.500 63.500 62.755 0.745
RESID 28 (S): H 8.834 8.834 8.339 0.495
RESID 29 (Q): N 121.400 121.400 125.710 -4.310
RESID 29 (Q): HA 5.403 5.403 4.857 0.546
RESID 29 (Q): C 172.800 172.800 173.178 -0.378
RESID 29 (Q): CA 52.300 52.300 54.603 -2.303
RESID 29 (Q): CB 29.100 29.100 30.703 -1.603
RESID 29 (Q): H 8.671 8.671 7.913 0.758
RESID 30 (P): HA 3.870 3.870 4.556 -0.686
RESID 30 (P): CA 63.600 63.600 63.357 0.243
RESID 30 (P): CB 32.400 32.400 31.431 0.969
RESID 31 (E): N 121.500 121.500 118.034 3.466
RESID 31 (E): HA 4.456 4.456 4.559 -0.103
RESID 31 (E): C 174.000 174.000 174.471 -0.471
RESID 31 (E): CA 55.600 55.600 54.917 0.683
RESID 31 (E): CB 32.400 32.400 32.845 -0.445
RESID 31 (E): H 7.745 7.745 7.498 0.247
RESID 32 (V): N 114.400 114.400 121.459 -7.059
RESID 32 (V): HA 4.092 4.092 4.516 -0.424
RESID 32 (V): C 175.700 175.700 175.291 0.409
RESID 32 (V): CA 60.100 60.100 62.251 -2.151
RESID 32 (V): CB 32.400 32.400 33.007 -0.607
RESID 32 (V): H 8.135 8.135 8.637 -0.502
RESID 33 (A): N 125.700 125.700 131.848 -6.148
RESID 33 (A): HA 4.850 4.850 4.396 0.454
RESID 33 (A): C 177.800 177.800 176.438 1.362
RESID 33 (A): CA 53.700 53.700 52.481 1.219
RESID 33 (A): CB 22.300 22.300 20.067 2.233
RESID 33 (A): H 8.727 8.727 8.736 -0.009
RESID 34 (A): N 123.100 123.100 121.845 1.255
RESID 34 (A): HA 4.260 4.260 4.374 -0.114
RESID 34 (A): C 176.500 176.500 174.651 1.849
RESID 34 (A): CA 51.900 51.900 51.963 -0.063
RESID 34 (A): CB 19.300 19.300 19.893 -0.593
RESID 34 (A): H 8.244 8.244 7.510 0.734
RESID 35 (H): HA 4.560 4.560 4.753 -0.193
RESID 35 (H): CA 55.700 55.700 56.203 -0.502
RESID 35 (H): CB 32.000 32.000 32.937 -0.937
RESID 36 (T): N 117.700 117.700 121.067 -3.367
RESID 36 (T): HA 4.221 4.221 4.692 -0.471
RESID 36 (T): C 170.500 170.500 173.048 -2.548
RESID 36 (T): CA 62.000 62.000 61.812 0.188
RESID 36 (T): CB 72.600 72.600 69.890 2.710
RESID 36 (T): H 8.244 8.244 8.139 0.105
RESID 37 (W): N 124.900 124.900 129.315 -4.415
RESID 37 (W): HA 5.465 5.465 4.995 0.470
RESID 37 (W): C 176.000 176.000 174.870 1.130
RESID 37 (W): CA 55.700 55.700 56.645 -0.945
RESID 37 (W): CB 31.500 31.500 30.375 1.125
RESID 37 (W): H 8.729 8.729 9.041 -0.312
RESID 38 (L): N 120.900 120.900 125.089 -4.189
RESID 38 (L): HA 4.420 4.420 4.768 -0.348
RESID 38 (L): C 176.000 176.000 175.877 0.123
RESID 38 (L): CA 54.000 54.000 54.114 -0.114
RESID 38 (L): CB 45.800 45.800 43.015 2.785
RESID 38 (L): H 9.631 9.631 8.096 1.535
RESID 39 (L): N 120.200 120.200 122.432 -2.232
RESID 39 (L): HA 4.960 4.960 4.679 0.281
RESID 39 (L): C 178.000 178.000 176.895 1.105
RESID 39 (L): CA 53.400 53.400 54.290 -0.890
RESID 39 (L): CB 39.600 39.600 42.021 -2.421
RESID 39 (L): H 8.465 8.465 8.290 0.175
RESID 40 (D): N 126.400 126.400 118.531 7.869
RESID 40 (D): HA 4.190 4.190 4.498 -0.308
RESID 40 (D): C 175.200 175.200 177.244 -2.044
RESID 40 (D): CA 57.100 57.100 54.704 2.396
RESID 40 (D): CB 39.400 39.400 41.214 -1.814
RESID 40 (D): H 9.825 9.825 8.115 1.710
RESID 41 (D): N 125.700 125.700 120.639 5.061
RESID 41 (D): HA 4.480 4.480 4.515 -0.035
RESID 41 (D): H 7.359 7.359 8.711 -1.352
RESID 42 (E): N 122.700 122.700 118.902 3.798
RESID 42 (E): HA 4.939 4.939 4.722 0.217
RESID 42 (E): C 173.900 173.900 174.259 -0.359
RESID 42 (E): CA 52.900 52.900 53.126 -0.226
RESID 42 (E): CB 31.300 31.300 31.887 -0.587
RESID 42 (E): H 8.107 8.107 8.147 -0.040
RESID 43 (P): HA 5.000 5.000 4.390 0.610
RESID 43 (P): CA 62.700 62.700 62.593 0.107
RESID 43 (P): CB 32.000 32.000 32.307 -0.307
RESID 44 (V): N 122.800 122.800 123.869 -1.069
RESID 44 (V): HA 4.161 4.161 4.144 0.017
RESID 44 (V): C 173.700 173.700 175.041 -1.341
RESID 44 (V): CA 61.300 61.300 62.144 -0.844
RESID 44 (V): CB 33.600 33.600 29.196 4.404
RESID 44 (V): H 8.416 8.416 8.258 0.158
RESID 45 (R): N 124.800 124.800 126.154 -1.354
RESID 45 (R): HA 4.884 4.884 4.402 0.482
RESID 45 (R): C 174.200 174.200 175.966 -1.766
RESID 45 (R): CA 54.000 54.000 56.344 -2.344
RESID 45 (R): CB 31.500 31.500 31.941 -0.441
RESID 45 (R): H 8.141 8.141 7.914 0.227
RESID 46 (T): N 118.400 118.400 114.151 4.249
RESID 46 (T): HA 4.230 4.230 4.016 0.214
RESID 46 (T): C 174.400 174.400 174.111 0.289
RESID 46 (T): CA 64.200 64.200 64.161 0.039
RESID 46 (T): CB 69.200 69.200 67.864 1.336
RESID 46 (T): H 8.621 8.621 7.984 0.637
RESID 47 (S): N 121.800 121.800 117.512 4.288
RESID 47 (S): HA 4.753 4.753 4.798 -0.045
RESID 47 (S): C 174.800 174.800 175.872 -1.072
RESID 47 (S): CA 58.300 58.300 57.187 1.113
RESID 47 (S): CB 64.600 64.600 64.231 0.369
RESID 47 (S): H 9.390 9.390 8.133 1.257
RESID 48 (E): N 119.900 119.900 120.813 -0.913
RESID 48 (E): HA 4.090 4.090 3.990 0.100
RESID 48 (E): C 176.800 176.800 177.047 -0.247
RESID 48 (E): CA 59.700 59.700 58.865 0.835
RESID 48 (E): CB 29.100 29.100 29.356 -0.256
RESID 48 (E): H 9.136 9.136 8.785 0.351
RESID 49 (N): N 113.000 113.000 118.470 -5.470
RESID 49 (N): HA 4.890 4.890 4.577 0.313
RESID 49 (N): C 173.800 173.800 174.026 -0.226
RESID 49 (N): CA 52.700 52.700 53.293 -0.593
RESID 49 (N): CB 39.600 39.600 37.901 1.699
RESID 49 (N): H 8.223 8.223 8.281 -0.058
RESID 50 (A): N 123.500 123.500 118.719 4.781
RESID 50 (A): HA 5.385 5.385 4.630 0.755
RESID 50 (A): C 175.000 175.000 174.511 0.489
RESID 50 (A): CA 52.000 52.000 52.082 -0.082
RESID 50 (A): CB 21.700 21.700 20.781 0.919
RESID 50 (A): H 7.446 7.446 7.287 0.159
RESID 51 (E): N 122.200 122.200 121.603 0.597
RESID 51 (E): HA 4.630 4.630 4.537 0.093
RESID 51 (E): C 174.000 174.000 173.953 0.047
RESID 51 (E): CA 55.300 55.300 56.080 -0.780
RESID 51 (E): CB 33.100 33.100 33.492 -0.392
RESID 51 (E): H 9.148 9.148 8.024 1.124
RESID 52 (V): N 124.100 124.100 123.006 1.094
RESID 52 (V): HA 4.560 4.560 3.960 0.600
RESID 52 (V): C 176.000 176.000 175.751 0.249
RESID 52 (V): CA 61.400 61.400 61.525 -0.125
RESID 52 (V): CB 33.300 33.300 31.773 1.527
RESID 52 (V): H 7.990 7.990 8.099 -0.109
RESID 53 (V): N 123.600 123.600 122.903 0.697
RESID 53 (V): HA 4.560 4.560 4.374 0.186
RESID 53 (V): C 174.700 174.700 173.483 1.217
RESID 53 (V): CA 60.300 60.300 60.846 -0.546
RESID 53 (V): CB 36.800 36.800 34.744 2.056
RESID 53 (V): H 8.972 8.972 8.079 0.893
RESID 54 (F): N 119.000 119.000 119.046 -0.046
RESID 54 (F): HA 5.238 5.238 4.555 0.683
RESID 54 (F): C 173.200 173.200 172.873 0.327
RESID 54 (F): CA 55.900 55.900 56.093 -0.193
RESID 54 (F): CB 40.900 40.900 42.125 -1.225
RESID 54 (F): H 7.507 7.507 7.327 0.180
RESID 55 (F): N 117.400 117.400 119.010 -1.610
RESID 55 (F): HA 5.008 5.008 4.745 0.263
RESID 55 (F): C 176.600 176.600 175.763 0.837
RESID 55 (F): CA 56.800 56.800 55.816 0.984
RESID 55 (F): CB 43.800 43.800 41.045 2.755
RESID 55 (F): H 9.279 9.279 7.789 1.490
RESID 56 (E): N 120.300 120.300 117.608 2.692
RESID 56 (E): HA 3.959 3.959 3.921 0.038
RESID 56 (E): C 177.300 177.300 176.136 1.164
RESID 56 (E): CA 56.000 56.000 57.625 -1.625
RESID 56 (E): CB 27.400 27.400 27.943 -0.543
RESID 56 (E): H 9.731 9.731 9.093 0.638
RESID 57 (N): N 111.600 111.600 113.215 -1.615
RESID 57 (N): HA 4.296 4.296 4.568 -0.272
RESID 57 (N): C 173.300 173.300 175.136 -1.836
RESID 57 (N): CA 54.300 54.300 53.698 0.602
RESID 57 (N): CB 37.600 37.600 37.599 0.001
RESID 57 (N): H 9.146 9.146 8.801 0.345
RESID 58 (G): N 103.500 103.500 101.478 2.022
RESID 58 (G): CA 45.000 45.000 44.890 0.110
RESID 58 (G): H 7.356 7.356 8.397 -1.041
RESID 59 (L): N 119.800 119.800 121.749 -1.949
RESID 59 (L): HA 4.299 4.299 4.374 -0.075
RESID 59 (L): C 175.600 175.600 176.283 -0.683
RESID 59 (L): CA 56.600 56.600 56.868 -0.268
RESID 59 (L): CB 43.500 43.500 42.832 0.668
RESID 59 (L): H 7.341 7.341 7.265 0.076
RESID 60 (R): N 116.700 116.700 117.351 -0.651
RESID 60 (R): HA 5.211 5.211 5.029 0.182
RESID 60 (R): C 173.700 173.700 174.364 -0.664
RESID 60 (R): CA 54.800 54.800 53.988 0.812
RESID 60 (R): CB 33.900 33.900 30.754 3.146
RESID 60 (R): H 7.188 7.188 7.241 -0.053
RESID 61 (H): N 126.500 126.500 124.960 1.540
RESID 61 (H): HA 4.840 4.840 4.561 0.279
RESID 61 (H): C 173.600 173.600 174.109 -0.509
RESID 61 (H): CA 56.800 56.800 56.728 0.072
RESID 61 (H): CB 35.900 35.900 30.016 5.884
RESID 61 (H): H 8.824 8.824 8.172 0.652
RESID 62 (L): N 124.100 124.100 123.902 0.198
RESID 62 (L): HA 5.630 5.630 4.542 1.088
RESID 62 (L): C 173.200 173.200 175.651 -2.451
RESID 62 (L): CA 55.000 55.000 54.011 0.989
RESID 62 (L): CB 47.000 47.000 44.124 2.876
RESID 62 (L): H 9.040 9.040 8.119 0.921
RESID 63 (L): N 124.200 124.200 123.384 0.816
RESID 63 (L): HA 4.521 4.521 4.469 0.052
RESID 63 (L): C 173.600 173.600 174.553 -0.953
RESID 63 (L): CA 52.800 52.800 54.149 -1.349
RESID 63 (L): CB 42.700 42.700 44.334 -1.633
RESID 63 (L): H 8.350 8.350 8.359 -0.009
RESID 64 (L): N 128.100 128.100 127.870 0.230
RESID 64 (L): HA 5.200 5.200 5.471 -0.271
RESID 64 (L): C 175.400 175.400 174.814 0.586
RESID 64 (L): CA 53.500 53.500 52.926 0.574
RESID 64 (L): CB 44.700 44.700 45.376 -0.676
RESID 64 (L): H 8.765 8.765 7.962 0.803
RESID 65 (L): N 125.700 125.700 122.195 3.505
RESID 65 (L): HA 5.110 5.110 5.079 0.031
RESID 65 (L): C 175.900 175.900 175.307 0.593
RESID 65 (L): CA 53.100 53.100 53.979 -0.879
RESID 65 (L): CB 45.100 45.100 44.331 0.769
RESID 65 (L): H 9.023 9.023 7.879 1.144
RESID 66 (K): N 118.000 118.000 122.170 -4.170
RESID 66 (K): HA 4.777 4.777 4.598 0.179
RESID 66 (K): C 174.700 174.700 176.717 -2.017
RESID 66 (K): CA 54.700 54.700 55.040 -0.340
RESID 66 (K): CB 36.700 36.700 33.820 2.880
RESID 66 (K): H 8.175 8.175 8.205 -0.030
RESID 67 (N): N 115.900 115.900 115.526 0.374
RESID 67 (N): HA 4.006 4.006 4.418 -0.412
RESID 67 (N): C 176.200 176.200 175.097 1.103
RESID 67 (N): CA 53.900 53.900 53.636 0.264
RESID 67 (N): CB 36.700 36.700 36.580 0.120
RESID 67 (N): H 8.667 8.667 8.588 0.079
RESID 68 (L): N 115.500 115.500 119.050 -3.550
RESID 68 (L): HA 4.020 4.020 4.246 -0.226
RESID 68 (L): C 177.700 177.700 176.602 1.098
RESID 68 (L): CA 56.400 56.400 56.162 0.238
RESID 68 (L): CB 43.700 43.700 42.318 1.382
RESID 68 (L): H 7.794 7.794 7.296 0.498
RESID 69 (R): N 122.400 122.400 120.553 1.847
RESID 69 (R): HA 4.790 4.790 4.776 0.014
RESID 69 (R): C 175.100 175.100 174.607 0.493
RESID 69 (R): CA 53.100 53.100 53.454 -0.354
RESID 69 (R): CB 30.500 30.500 31.147 -0.647
RESID 69 (R): H 9.456 9.456 8.208 1.248
RESID 70 (P): HA 4.173 4.173 4.464 -0.291
RESID 70 (P): C 178.300 178.300 178.346 -0.046
RESID 70 (P): CA 66.000 66.000 65.573 0.427
RESID 70 (P): CB 31.600 31.600 32.012 -0.412
RESID 71 (Q): N 114.200 114.200 118.275 -4.075
RESID 71 (Q): HA 4.263 4.263 3.921 0.342
RESID 71 (Q): C 175.400 175.400 177.045 -1.645
RESID 71 (Q): CA 57.400 57.400 58.698 -1.298
RESID 71 (Q): CB 28.000 28.000 27.732 0.268
RESID 71 (Q): H 8.810 8.810 8.296 0.514
RESID 72 (D): N 120.500 120.500 118.571 1.929
RESID 72 (D): HA 5.012 5.012 4.396 0.616
RESID 72 (D): C 175.300 175.300 176.938 -1.638
RESID 72 (D): CA 55.500 55.500 55.190 0.310
RESID 72 (D): CB 41.500 41.500 40.594 0.906
RESID 72 (D): H 8.354 8.354 8.203 0.151
RESID 73 (S): N 114.500 114.500 114.864 -0.364
RESID 73 (S): HA 4.842 4.842 4.310 0.532
RESID 73 (S): C 175.400 175.400 173.694 1.706
RESID 73 (S): CA 60.900 60.900 59.579 1.321
RESID 73 (S): CB 64.000 64.000 63.790 0.210
RESID 73 (S): H 7.385 7.385 7.831 -0.446
RESID 74 (C): N 119.400 119.400 123.356 -3.956
RESID 74 (C): HA 4.984 4.984 4.524 0.460
RESID 74 (C): C 172.000 172.000 172.805 -0.805
RESID 74 (C): CA 57.100 57.100 57.881 -0.781
RESID 74 (C): CB 29.600 29.600 28.688 0.912
RESID 74 (C): H 8.633 8.633 8.159 0.474
RESID 75 (R): N 122.700 122.700 121.795 0.905
RESID 75 (R): HA 4.264 4.264 4.484 -0.220
RESID 75 (R): C 175.700 175.700 174.820 0.880
RESID 75 (R): CA 56.100 56.100 55.748 0.352
RESID 75 (R): CB 30.300 30.300 31.885 -1.585
RESID 75 (R): H 7.987 7.987 8.451 -0.464
RESID 76 (V): N 132.600 132.600 127.458 5.142
RESID 76 (V): HA 4.650 4.650 4.252 0.398
RESID 76 (V): C 175.000 175.000 174.273 0.727
RESID 76 (V): CA 61.900 61.900 61.503 0.397
RESID 76 (V): CB 33.600 33.600 33.145 0.455
RESID 76 (V): H 9.191 9.191 8.199 0.992
RESID 77 (T): N 122.300 122.300 124.035 -1.735
RESID 77 (T): HA 4.980 4.980 4.924 0.056
RESID 77 (T): C 171.700 171.700 172.450 -0.750
RESID 77 (T): CA 61.600 61.600 61.418 0.182
RESID 77 (T): CB 72.300 72.300 71.243 1.057
RESID 77 (T): H 8.962 8.962 8.062 0.900
RESID 78 (F): N 127.400 127.400 128.774 -1.374
RESID 78 (F): HA 4.490 4.490 4.311 0.179
RESID 78 (F): C 172.200 172.200 172.364 -0.164
RESID 78 (F): CA 56.800 56.800 55.397 1.403
RESID 78 (F): CB 40.400 40.400 41.321 -0.921
RESID 78 (F): H 8.905 8.905 8.310 0.595
RESID 79 (L): N 126.800 126.800 129.945 -3.145
RESID 79 (L): HA 4.814 4.814 4.600 0.214
RESID 79 (L): C 174.800 174.800 173.958 0.842
RESID 79 (L): CA 53.000 53.000 52.794 0.206
RESID 79 (L): CB 46.100 46.100 43.815 2.285
RESID 79 (L): H 7.906 7.906 7.756 0.150
RESID 80 (A): N 122.500 122.500 129.066 -6.566
RESID 80 (A): HA 4.108 4.108 4.450 -0.342
RESID 80 (A): C 176.900 176.900 177.455 -0.555
RESID 80 (A): CA 51.600 51.600 49.797 1.804
RESID 80 (A): CB 19.800 19.800 18.205 1.595
RESID 80 (A): H 7.921 7.921 7.304 0.617
RESID 81 (G): N 115.800 115.800 112.069 3.731
RESID 81 (G): C 174.500 174.500 174.521 -0.021
RESID 81 (G): CA 47.300 47.300 45.624 1.676
RESID 81 (G): H 8.849 8.849 7.657 1.192
RESID 82 (D): N 126.400 126.400 121.244 5.156
RESID 82 (D): HA 4.450 4.450 4.320 0.130
RESID 82 (D): C 175.700 175.700 175.303 0.397
RESID 82 (D): CA 54.200 54.200 55.770 -1.570
RESID 82 (D): CB 40.800 40.800 40.348 0.452
RESID 82 (D): H 8.657 8.657 8.480 0.177
RESID 83 (M): N 121.900 121.900 117.700 4.200
RESID 83 (M): HA 4.405 4.405 4.579 -0.174
RESID 83 (M): C 174.400 174.400 174.143 0.257
RESID 83 (M): CA 55.700 55.700 54.523 1.177
RESID 83 (M): CB 34.100 34.100 36.131 -2.031
RESID 83 (M): H 8.087 8.087 7.462 0.625
RESID 84 (V): N 121.700 121.700 123.564 -1.864
RESID 84 (V): HA 5.010 5.010 4.446 0.564
RESID 84 (V): C 174.500 174.500 174.562 -0.062
RESID 84 (V): CA 60.400 60.400 60.089 0.311
RESID 84 (V): CB 35.300 35.300 33.718 1.582
RESID 84 (V): H 8.113 8.113 8.400 -0.287
RESID 85 (T): N 122.800 122.800 119.399 3.401
RESID 85 (T): HA 4.361 4.361 4.733 -0.372
RESID 85 (T): C 170.800 170.800 172.636 -1.836
RESID 85 (T): CA 60.600 60.600 60.700 -0.100
RESID 85 (T): CB 69.300 69.300 70.477 -1.177
RESID 85 (T): H 8.728 8.728 8.271 0.457
RESID 86 (S): N 121.300 121.300 118.720 2.580
RESID 86 (S): HA 5.853 5.853 5.271 0.582
RESID 86 (S): C 172.400 172.400 172.731 -0.331
RESID 86 (S): CA 56.900 56.900 57.601 -0.701
RESID 86 (S): CB 67.200 67.200 65.251 1.949
RESID 86 (S): H 8.229 8.229 8.363 -0.134
RESID 87 (A): N 124.800 124.800 128.848 -4.048
RESID 87 (A): HA 4.530 4.530 4.705 -0.175
RESID 87 (A): C 174.100 174.100 175.453 -1.353
RESID 87 (A): CA 51.700 51.700 51.126 0.574
RESID 87 (A): CB 22.500 22.500 22.309 0.191
RESID 87 (A): H 9.240 9.240 8.235 1.005
RESID 88 (F): N 116.500 116.500 118.913 -2.413
RESID 88 (F): HA 5.170 5.170 4.718 0.452
RESID 88 (F): C 174.700 174.700 175.711 -1.011
RESID 88 (F): CA 58.500 58.500 58.653 -0.153
RESID 88 (F): CB 41.800 41.800 40.330 1.470
RESID 88 (F): H 8.878 8.878 8.641 0.237
RESID 89 (L): N 124.700 124.700 121.099 3.601
RESID 89 (L): HA 5.449 5.449 5.340 0.109
RESID 89 (L): C 176.100 176.100 175.431 0.669
RESID 89 (L): CA 53.700 53.700 54.250 -0.550
RESID 89 (L): CB 44.600 44.600 46.216 -1.616
RESID 89 (L): H 9.306 9.306 8.254 1.052
RESID 90 (T): N 124.000 124.000 121.624 2.376
RESID 90 (T): HA 4.053 4.053 4.769 -0.716
RESID 90 (T): C 172.300 172.300 172.573 -0.273
RESID 90 (T): CA 61.900 61.900 61.886 0.014
RESID 90 (T): CB 70.700 70.700 71.100 -0.400
RESID 90 (T): H 8.993 8.993 8.296 0.698
RESID 91 (V): N 126.500 126.500 125.639 0.861
RESID 91 (V): HA 4.500 4.500 4.984 -0.484
RESID 91 (V): C 175.300 175.300 175.462 -0.162
RESID 91 (V): CA 60.200 60.200 60.699 -0.499
RESID 91 (V): CB 42.500 42.500 34.566 7.934
RESID 91 (V): H 8.553 8.553 8.660 -0.107
RESID 92 (R): N 127.000 127.000 127.876 -0.876
RESID 92 (R): HA 4.440 4.440 4.671 -0.231
RESID 92 (R): C 175.800 175.800 176.221 -0.421
RESID 92 (R): CA 54.900 54.900 55.383 -0.483
RESID 92 (R): CB 31.900 31.900 31.263 0.637
RESID 92 (R): H 8.712 8.712 8.309 0.403
RESID 93 (G): N 110.400 110.400 111.760 -1.360
RESID 93 (G): C 173.600 173.600 174.690 -1.090
RESID 93 (G): CA 44.900 44.900 44.401 0.499
RESID 93 (G): H 8.665 8.665 8.530 0.135
RESID 95 (L): HA 3.998 3.998 4.543 -0.545
RESID 95 (L): C 176.600 176.600 177.625 -1.025
RESID 95 (L): CA 53.500 53.500 54.149 -0.649
RESID 95 (L): CB 44.000 44.000 42.772 1.228
RESID 96 (E): N 121.300 121.300 118.919 2.381
RESID 96 (E): HA 4.263 4.263 4.068 0.195
RESID 96 (E): C 176.700 176.700 176.454 0.246
RESID 96 (E): CA 57.900 57.900 56.962 0.938
RESID 96 (E): CB 29.800 29.800 30.084 -0.284
RESID 96 (E): H 8.040 8.040 8.412 -0.372
RESID 97 (H): N 119.900 119.900 119.283 0.617
RESID 97 (H): HA 4.033 4.033 4.584 -0.551
RESID 97 (H): C 175.300 175.300 174.345 0.955
RESID 97 (H): CA 56.700 56.700 55.339 1.361
RESID 97 (H): CB 31.100 31.100 30.015 1.085
RESID 97 (H): H 8.127 8.127 7.662 0.465
N HA C CA CB H
RESID 3 (K): 1.199 -0.214 2.433 -0.504 -0.889 0.474
RESID 4 (N): 0.076 -1.320 0.206 -0.248 -2.396 0.232
RESID 5 (T): -4.377 -0.198 -1.231 -1.163 0.612 0.506
RESID 6 (V): -6.719 0.103 -3.301 -0.902 -1.309 -0.254
RESID 7 (V): 0.497 -0.207 1.123 -0.023 -0.425 0.119
RESID 8 (R): 2.537 0.018 0.035 1.323 -0.796 0.037
RESID 9 (G): 3.514 ----- -0.062 0.453 ----- 0.364
RESID 10 (L): -6.143 -0.044 0.523 -0.467 0.667 0.019
RESID 11 (E): 1.332 0.106 0.096 -0.119 0.042 -0.043
RESID 12 (N): -0.678 0.137 0.773 0.322 -0.010 0.257
RESID 13 (V): -2.193 0.016 0.007 0.419 1.265 0.663
RESID 14 (E): 1.189 -0.120 -0.486 0.055 -2.399 -0.080
RESID 15 (A): 1.558 0.006 0.100 -2.027 1.583 0.485
RESID 16 (L): 1.973 0.151 0.206 -0.794 0.985 0.258
RESID 17 (E): -0.643 0.359 -0.709 -0.376 -0.210 0.084
RESID 18 (G): 1.495 ----- 1.077 -0.149 ----- 1.348
RESID 19 (G): 8.684 ----- -1.387 -0.452 ----- 0.895
RESID 20 (E): -2.808 0.296 0.858 -1.239 0.366 -0.573
RESID 21 (A): -2.479 -0.280 -1.791 -0.363 2.743 0.592
RESID 22 (L): 1.640 0.186 -1.037 0.008 1.504 -0.411
RESID 23 (F): -0.121 0.640 -1.687 0.118 2.773 0.963
RESID 24 (E): -1.817 0.195 0.051 0.574 0.901 0.260
RESID 25 (C): 0.998 0.263 -0.864 -1.997 -1.685 0.978
RESID 26 (Q): 1.726 0.211 0.190 -0.752 1.914 0.051
RESID 27 (L): 1.593 0.407 1.592 -0.905 -1.945 1.152
RESID 28 (S): -7.965 -0.356 3.297 1.683 0.745 0.495
RESID 29 (Q): -4.310 0.546 -0.378 -2.303 -1.603 0.758
RESID 30 (P): ----- -0.686 ----- 0.243 0.969 -----
RESID 31 (E): 3.466 -0.103 -0.471 0.683 -0.445 0.247
RESID 32 (V): -7.059 -0.424 0.409 -2.151 -0.607 -0.502
RESID 33 (A): -6.148 0.454 1.362 1.219 2.233 -0.009
RESID 34 (A): 1.255 -0.114 1.849 -0.063 -0.593 0.734
RESID 35 (H): ----- -0.193 ----- -0.502 -0.937 -----
RESID 36 (T): -3.367 -0.471 -2.548 0.188 2.710 0.105
RESID 37 (W): -4.415 0.470 1.130 -0.945 1.125 -0.312
RESID 38 (L): -4.189 -0.348 0.123 -0.114 2.785 1.535
RESID 39 (L): -2.232 0.281 1.105 -0.890 -2.421 0.175
RESID 40 (D): 7.869 -0.308 -2.044 2.396 -1.814 1.710
RESID 41 (D): 5.061 -0.035 ----- ----- ----- -1.352
RESID 42 (E): 3.798 0.217 -0.359 -0.226 -0.587 -0.040
RESID 43 (P): ----- 0.610 ----- 0.107 -0.307 -----
RESID 44 (V): -1.069 0.017 -1.341 -0.844 4.404 0.158
RESID 45 (R): -1.354 0.482 -1.766 -2.344 -0.441 0.227
RESID 46 (T): 4.249 0.214 0.289 0.039 1.336 0.637
RESID 47 (S): 4.288 -0.045 -1.072 1.113 0.369 1.257
RESID 48 (E): -0.913 0.100 -0.247 0.835 -0.256 0.351
RESID 49 (N): -5.470 0.313 -0.226 -0.593 1.699 -0.058
RESID 50 (A): 4.781 0.755 0.489 -0.082 0.919 0.159
RESID 51 (E): 0.597 0.093 0.047 -0.780 -0.392 1.124
RESID 52 (V): 1.094 0.600 0.249 -0.125 1.527 -0.109
RESID 53 (V): 0.697 0.186 1.217 -0.546 2.056 0.893
RESID 54 (F): -0.046 0.683 0.327 -0.193 -1.225 0.180
RESID 55 (F): -1.610 0.263 0.837 0.984 2.755 1.490
RESID 56 (E): 2.692 0.038 1.164 -1.625 -0.543 0.638
RESID 57 (N): -1.615 -0.272 -1.836 0.602 0.001 0.345
RESID 58 (G): 2.022 ----- ----- 0.110 ----- -1.041
RESID 59 (L): -1.949 -0.075 -0.683 -0.268 0.668 0.076
RESID 60 (R): -0.651 0.182 -0.664 0.812 3.146 -0.053
RESID 61 (H): 1.540 0.279 -0.509 0.072 5.884 0.652
RESID 62 (L): 0.198 1.088 -2.451 0.989 2.876 0.921
RESID 63 (L): 0.816 0.052 -0.953 -1.349 -1.633 -0.009
RESID 64 (L): 0.230 -0.271 0.586 0.574 -0.676 0.803
RESID 65 (L): 3.505 0.031 0.593 -0.879 0.769 1.144
RESID 66 (K): -4.170 0.179 -2.017 -0.340 2.880 -0.030
RESID 67 (N): 0.374 -0.412 1.103 0.264 0.120 0.079
RESID 68 (L): -3.550 -0.226 1.098 0.238 1.382 0.498
RESID 69 (R): 1.847 0.014 0.493 -0.354 -0.647 1.248
RESID 70 (P): ----- -0.291 -0.046 0.427 -0.412 -----
RESID 71 (Q): -4.075 0.342 -1.645 -1.298 0.268 0.514
RESID 72 (D): 1.929 0.616 -1.638 0.310 0.906 0.151
RESID 73 (S): -0.364 0.532 1.706 1.321 0.210 -0.446
RESID 74 (C): -3.956 0.460 -0.805 -0.781 0.912 0.474
RESID 75 (R): 0.905 -0.220 0.880 0.352 -1.585 -0.464
RESID 76 (V): 5.142 0.398 0.727 0.397 0.455 0.992
RESID 77 (T): -1.735 0.056 -0.750 0.182 1.057 0.900
RESID 78 (F): -1.374 0.179 -0.164 1.403 -0.921 0.595
RESID 79 (L): -3.145 0.214 0.842 0.206 2.285 0.150
RESID 80 (A): -6.566 -0.342 -0.555 1.804 1.595 0.617
RESID 81 (G): 3.731 ----- -0.021 1.676 ----- 1.192
RESID 82 (D): 5.156 0.130 0.397 -1.570 0.452 0.177
RESID 83 (M): 4.200 -0.174 0.257 1.177 -2.031 0.625
RESID 84 (V): -1.864 0.564 -0.062 0.311 1.582 -0.287
RESID 85 (T): 3.401 -0.372 -1.836 -0.100 -1.177 0.457
RESID 86 (S): 2.580 0.582 -0.331 -0.701 1.949 -0.134
RESID 87 (A): -4.048 -0.175 -1.353 0.574 0.191 1.005
RESID 88 (F): -2.413 0.452 -1.011 -0.153 1.470 0.237
RESID 89 (L): 3.601 0.109 0.669 -0.550 -1.616 1.052
RESID 90 (T): 2.376 -0.716 -0.273 0.014 -0.400 0.698
RESID 91 (V): 0.861 -0.484 -0.162 -0.499 7.934 -0.107
RESID 92 (R): -0.876 -0.231 -0.421 -0.483 0.637 0.403
RESID 93 (G): -1.360 ----- -1.090 0.499 ----- 0.135
RESID 95 (L): ----- -0.545 -1.025 -0.649 1.228 -----
RESID 96 (E): 2.381 0.195 0.246 0.938 -0.284 -0.372
RESID 97 (H): 0.617 -0.551 0.955 1.361 1.085 0.465
DATA CS_STAT_INFO N RMS: 3.328 ppm Count: 90 Average Difference: 0.055 +/- 3.346 ppm
DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 101 Average Difference: -0.073 +/- 0.410 ppm
DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 90 Average Difference: 0.123 +/- 1.141 ppm
DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 94 Average Difference: 0.081 +/- 0.925 ppm
DATA CS_STAT_INFO CB RMS: 1.827 ppm Count: 88 Average Difference: -0.526 +/- 1.760 ppm
DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 90 Average Difference: -0.359 +/- 0.558 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 126.196 -0.096
RESID 2 (A): HA 4.374 4.374 4.520 -0.146
RESID 2 (A): C 177.500 177.500 176.164 1.336
RESID 2 (A): CA 52.400 52.400 53.112 -0.712
RESID 2 (A): CB 19.200 19.200 20.976 -1.776
RESID 2 (A): H 8.204 8.204 9.087 -0.883
RESID 3 (K): N 121.500 121.500 119.801 1.699
RESID 3 (K): HA 4.250 4.250 4.518 -0.268
RESID 3 (K): C 176.100 176.100 173.781 2.319
RESID 3 (K): CA 56.200 56.200 56.661 -0.461
RESID 3 (K): CB 32.800 32.800 34.719 -1.919
RESID 3 (K): H 8.364 8.364 7.930 0.434
RESID 4 (N): N 122.700 122.700 122.228 0.472
RESID 4 (N): HA 4.554 4.554 5.496 -0.942
RESID 4 (N): C 174.600 174.600 174.336 0.264
RESID 4 (N): CA 51.900 51.900 52.236 -0.336
RESID 4 (N): CB 38.300 38.300 40.641 -2.341
RESID 4 (N): H 8.534 8.534 8.310 0.224
RESID 5 (T): N 113.900 113.900 119.108 -5.208
RESID 5 (T): HA 4.463 4.463 4.398 0.065
RESID 5 (T): C 172.200 172.200 173.933 -1.733
RESID 5 (T): CA 60.400 60.400 61.731 -1.331
RESID 5 (T): CB 72.700 72.700 71.266 1.434
RESID 5 (T): H 8.886 8.886 8.015 0.871
RESID 6 (V): N 121.100 121.100 127.480 -6.380
RESID 6 (V): HA 3.980 3.980 3.845 0.135
RESID 6 (V): C 172.200 172.200 175.542 -3.342
RESID 6 (V): CA 62.500 62.500 64.136 -1.636
RESID 6 (V): CB 31.400 31.400 31.308 0.092
RESID 6 (V): H 8.428 8.428 8.821 -0.393
RESID 7 (V): N 129.400 129.400 129.067 0.333
RESID 7 (V): HA 3.980 3.980 4.088 -0.107
RESID 7 (V): C 176.500 176.500 175.667 0.833
RESID 7 (V): CA 64.400 64.400 63.766 0.634
RESID 7 (V): CB 32.300 32.300 32.741 -0.441
RESID 7 (V): H 8.860 8.860 8.666 0.194
RESID 8 (R): N 120.500 120.500 119.289 1.211
RESID 8 (R): HA 4.558 4.558 4.570 -0.012
RESID 8 (R): C 174.800 174.800 174.294 0.506
RESID 8 (R): CA 56.300 56.300 55.634 0.666
RESID 8 (R): CB 32.500 32.500 33.182 -0.682
RESID 8 (R): H 7.724 7.724 7.919 -0.195
RESID 9 (G): N 112.800 112.800 111.309 1.491
RESID 9 (G): C 173.300 173.300 174.087 -0.787
RESID 9 (G): CA 43.800 43.800 43.793 0.007
RESID 9 (G): H 8.727 8.727 8.593 0.134
RESID 10 (L): N 115.400 115.400 119.898 -4.498
RESID 10 (L): HA 4.460 4.460 4.485 -0.025
RESID 10 (L): C 177.000 177.000 176.666 0.334
RESID 10 (L): CA 55.100 55.100 55.638 -0.538
RESID 10 (L): CB 43.500 43.500 42.715 0.785
RESID 10 (L): H 7.851 7.851 8.262 -0.411
RESID 11 (E): N 120.400 120.400 118.011 2.389
RESID 11 (E): HA 4.726 4.726 4.629 0.097
RESID 11 (E): C 175.100 175.100 175.157 -0.057
RESID 11 (E): CA 54.200 54.200 54.700 -0.500
RESID 11 (E): CB 32.700 32.700 33.471 -0.770
RESID 11 (E): H 8.507 8.507 8.529 -0.022
RESID 12 (N): N 118.600 118.600 118.599 0.001
RESID 12 (N): HA 5.113 5.113 4.904 0.209
RESID 12 (N): C 176.100 176.100 175.368 0.732
RESID 12 (N): CA 53.800 53.800 53.286 0.514
RESID 12 (N): CB 38.700 38.700 38.900 -0.200
RESID 12 (N): H 8.770 8.770 8.519 0.251
RESID 13 (V): N 120.300 120.300 120.858 -0.558
RESID 13 (V): HA 4.253 4.253 4.222 0.031
RESID 13 (V): C 174.200 174.200 174.282 -0.082
RESID 13 (V): CA 62.200 62.200 61.318 0.882
RESID 13 (V): CB 36.200 36.200 34.610 1.590
RESID 13 (V): H 8.583 8.583 8.124 0.459
RESID 14 (E): N 128.100 128.100 127.688 0.412
RESID 14 (E): HA 5.250 5.250 5.134 0.116
RESID 14 (E): C 174.700 174.700 174.588 0.112
RESID 14 (E): CA 54.900 54.900 54.690 0.210
RESID 14 (E): CB 30.700 30.700 32.242 -1.542
RESID 14 (E): H 8.545 8.545 8.526 0.019
RESID 15 (A): N 128.800 128.800 128.297 0.503
RESID 15 (A): HA 4.760 4.760 4.614 0.146
RESID 15 (A): C 175.100 175.100 175.080 0.020
RESID 15 (A): CA 49.700 49.700 51.729 -2.029
RESID 15 (A): CB 23.500 23.500 21.642 1.858
RESID 15 (A): H 9.050 9.050 8.585 0.465
RESID 16 (L): N 121.300 121.300 121.884 -0.584
RESID 16 (L): HA 4.710 4.710 4.384 0.326
RESID 16 (L): C 176.600 176.600 177.011 -0.411
RESID 16 (L): CA 53.300 53.300 54.399 -1.099
RESID 16 (L): CB 44.000 44.000 43.060 0.940
RESID 16 (L): H 8.530 8.530 8.431 0.099
RESID 17 (E): N 121.300 121.300 120.386 0.914
RESID 17 (E): HA 4.260 4.260 4.142 0.118
RESID 17 (E): C 176.700 176.700 177.759 -1.059
RESID 17 (E): CA 57.900 57.900 58.235 -0.335
RESID 17 (E): CB 29.800 29.800 30.318 -0.518
RESID 17 (E): H 8.040 8.040 8.174 -0.134
RESID 18 (G): N 116.500 116.500 112.475 4.025
RESID 18 (G): C 174.900 174.900 174.215 0.685
RESID 18 (G): CA 44.900 44.900 45.646 -0.746
RESID 18 (G): H 9.925 9.925 8.389 1.536
RESID 19 (G): N 116.500 116.500 107.941 8.559
RESID 19 (G): C 171.000 171.000 172.229 -1.229
RESID 19 (G): CA 43.600 43.600 43.595 0.005
RESID 19 (G): H 8.669 8.669 7.617 1.052
RESID 20 (E): N 113.700 113.700 117.751 -4.051
RESID 20 (E): HA 5.336 5.336 5.333 0.003
RESID 20 (E): C 175.600 175.600 174.489 1.111
RESID 20 (E): CA 53.500 53.500 54.133 -0.633
RESID 20 (E): CB 33.600 33.600 33.083 0.517
RESID 20 (E): H 7.760 7.760 8.114 -0.354
RESID 21 (A): N 120.400 120.400 122.926 -2.526
RESID 21 (A): HA 4.491 4.491 4.775 -0.284
RESID 21 (A): C 173.400 173.400 175.088 -1.688
RESID 21 (A): CA 51.100 51.100 51.316 -0.216
RESID 21 (A): CB 25.000 25.000 22.137 2.863
RESID 21 (A): H 8.846 8.846 8.256 0.590
RESID 22 (L): N 123.800 123.800 121.624 2.176
RESID 22 (L): HA 5.236 5.236 5.336 -0.100
RESID 22 (L): C 175.000 175.000 176.198 -1.198
RESID 22 (L): CA 53.800 53.800 54.268 -0.468
RESID 22 (L): CB 45.000 45.000 44.111 0.889
RESID 22 (L): H 7.974 7.974 8.284 -0.310
RESID 23 (F): N 124.700 124.700 124.437 0.263
RESID 23 (F): HA 5.430 5.430 4.821 0.609
RESID 23 (F): C 173.200 173.200 175.185 -1.985
RESID 23 (F): CA 57.400 57.400 57.284 0.116
RESID 23 (F): CB 42.600 42.600 40.648 1.952
RESID 23 (F): H 9.272 9.272 8.426 0.846
RESID 24 (E): N 121.500 121.500 126.186 -4.686
RESID 24 (E): HA 5.780 5.780 4.983 0.797
RESID 24 (E): C 175.400 175.400 175.627 -0.227
RESID 24 (E): CA 54.800 54.800 55.700 -0.900
RESID 24 (E): CB 34.300 34.300 30.995 3.305
RESID 24 (E): H 8.612 8.612 8.802 -0.190
RESID 25 (C): N 119.800 119.800 124.910 -5.110
RESID 25 (C): HA 5.035 5.035 4.894 0.141
RESID 25 (C): C 172.400 172.400 173.313 -0.913
RESID 25 (C): CA 55.700 55.700 57.409 -1.709
RESID 25 (C): CB 30.900 30.900 30.277 0.623
RESID 25 (C): H 9.201 9.201 8.590 0.611
RESID 26 (Q): N 121.800 121.800 127.392 -5.592
RESID 26 (Q): HA 5.418 5.418 5.265 0.153
RESID 26 (Q): C 174.700 174.700 174.923 -0.223
RESID 26 (Q): CA 54.000 54.000 54.640 -0.640
RESID 26 (Q): CB 32.300 32.300 31.246 1.054
RESID 26 (Q): H 8.705 8.705 8.803 -0.098
RESID 27 (L): N 127.800 127.800 120.215 7.585
RESID 27 (L): HA 5.200 5.200 5.122 0.078
RESID 27 (L): C 176.300 176.300 175.584 0.716
RESID 27 (L): CA 53.100 53.100 52.526 0.574
RESID 27 (L): CB 43.900 43.900 44.569 -0.669
RESID 27 (L): H 9.326 9.326 8.162 1.164
RESID 28 (S): N 113.100 113.100 117.345 -4.245
RESID 28 (S): HA 4.276 4.276 4.778 -0.502
RESID 28 (S): C 176.300 176.300 172.915 3.385
RESID 28 (S): CA 60.100 60.100 56.952 3.148
RESID 28 (S): CB 63.500 63.500 62.909 0.591
RESID 28 (S): H 8.834 8.834 8.176 0.658
RESID 29 (Q): N 121.400 121.400 123.377 -1.977
RESID 29 (Q): HA 5.403 5.403 4.792 0.611
RESID 29 (Q): C 172.800 172.800 173.979 -1.179
RESID 29 (Q): CA 52.300 52.300 54.683 -2.383
RESID 29 (Q): CB 29.100 29.100 28.191 0.909
RESID 29 (Q): H 8.671 8.671 8.131 0.540
RESID 30 (P): HA 3.870 3.870 4.555 -0.685
RESID 30 (P): CA 63.600 63.600 63.318 0.282
RESID 30 (P): CB 32.400 32.400 30.816 1.585
RESID 31 (E): N 121.500 121.500 118.491 3.009
RESID 31 (E): HA 4.456 4.456 4.536 -0.080
RESID 31 (E): C 174.000 174.000 174.856 -0.856
RESID 31 (E): CA 55.600 55.600 55.181 0.419
RESID 31 (E): CB 32.400 32.400 32.907 -0.507
RESID 31 (E): H 7.745 7.745 7.812 -0.067
RESID 32 (V): N 114.400 114.400 118.149 -3.749
RESID 32 (V): HA 4.092 4.092 4.144 -0.052
RESID 32 (V): C 175.700 175.700 174.659 1.041
RESID 32 (V): CA 60.100 60.100 63.470 -3.370
RESID 32 (V): CB 32.400 32.400 32.552 -0.152
RESID 32 (V): H 8.135 8.135 8.424 -0.289
RESID 33 (A): N 125.700 125.700 131.136 -5.436
RESID 33 (A): HA 4.850 4.850 4.376 0.474
RESID 33 (A): C 177.800 177.800 176.872 0.928
RESID 33 (A): CA 53.700 53.700 52.935 0.765
RESID 33 (A): CB 22.300 22.300 18.999 3.301
RESID 33 (A): H 8.727 8.727 8.495 0.232
RESID 34 (A): N 123.100 123.100 121.762 1.338
RESID 34 (A): HA 4.260 4.260 4.366 -0.106
RESID 34 (A): C 176.500 176.500 175.523 0.977
RESID 34 (A): CA 51.900 51.900 51.477 0.423
RESID 34 (A): CB 19.300 19.300 20.314 -1.014
RESID 34 (A): H 8.244 8.244 7.563 0.681
RESID 35 (H): HA 4.560 4.560 4.893 -0.333
RESID 35 (H): CA 55.700 55.700 54.656 1.044
RESID 35 (H): CB 32.000 32.000 31.510 0.490
RESID 36 (T): N 117.700 117.700 118.929 -1.229
RESID 36 (T): HA 4.221 4.221 4.733 -0.512
RESID 36 (T): C 170.500 170.500 173.179 -2.679
RESID 36 (T): CA 62.000 62.000 62.160 -0.160
RESID 36 (T): CB 72.600 72.600 69.314 3.286
RESID 36 (T): H 8.244 8.244 8.469 -0.225
RESID 37 (W): N 124.900 124.900 129.630 -4.730
RESID 37 (W): HA 5.465 5.465 5.013 0.452
RESID 37 (W): C 176.000 176.000 174.816 1.184
RESID 37 (W): CA 55.700 55.700 56.520 -0.820
RESID 37 (W): CB 31.500 31.500 30.090 1.410
RESID 37 (W): H 8.729 8.729 9.115 -0.386
RESID 38 (L): N 120.900 120.900 125.215 -4.315
RESID 38 (L): HA 4.420 4.420 4.792 -0.372
RESID 38 (L): C 176.000 176.000 175.474 0.526
RESID 38 (L): CA 54.000 54.000 53.942 0.058
RESID 38 (L): CB 45.800 45.800 43.193 2.607
RESID 38 (L): H 9.631 9.631 7.924 1.707
RESID 39 (L): N 120.200 120.200 122.691 -2.491
RESID 39 (L): HA 4.960 4.960 4.674 0.286
RESID 39 (L): C 178.000 178.000 177.397 0.603
RESID 39 (L): CA 53.400 53.400 54.519 -1.119
RESID 39 (L): CB 39.600 39.600 41.676 -2.076
RESID 39 (L): H 8.465 8.465 8.383 0.082
RESID 40 (D): N 126.400 126.400 119.811 6.589
RESID 40 (D): HA 4.190 4.190 4.406 -0.216
RESID 40 (D): C 175.200 175.200 177.541 -2.341
RESID 40 (D): CA 57.100 57.100 54.928 2.172
RESID 40 (D): CB 39.400 39.400 41.680 -2.280
RESID 40 (D): H 9.825 9.825 7.958 1.867
RESID 41 (D): N 125.700 125.700 122.281 3.419
RESID 41 (D): HA 4.480 4.480 4.530 -0.050
RESID 41 (D): H 7.359 7.359 8.698 -1.339
RESID 42 (E): N 122.700 122.700 118.878 3.822
RESID 42 (E): HA 4.939 4.939 4.713 0.226
RESID 42 (E): C 173.900 173.900 174.119 -0.219
RESID 42 (E): CA 52.900 52.900 53.117 -0.217
RESID 42 (E): CB 31.300 31.300 31.816 -0.516
RESID 42 (E): H 8.107 8.107 8.145 -0.038
RESID 43 (P): HA 5.000 5.000 4.352 0.648
RESID 43 (P): CA 62.700 62.700 62.881 -0.181
RESID 43 (P): CB 32.000 32.000 32.255 -0.255
RESID 44 (V): N 122.800 122.800 125.562 -2.762
RESID 44 (V): HA 4.161 4.161 4.145 0.016
RESID 44 (V): C 173.700 173.700 174.439 -0.739
RESID 44 (V): CA 61.300 61.300 61.380 -0.080
RESID 44 (V): CB 33.600 33.600 31.788 1.812
RESID 44 (V): H 8.416 8.416 8.173 0.243
RESID 45 (R): N 124.800 124.800 127.778 -2.978
RESID 45 (R): HA 4.884 4.884 4.485 0.399
RESID 45 (R): C 174.200 174.200 175.652 -1.452
RESID 45 (R): CA 54.000 54.000 57.219 -3.219
RESID 45 (R): CB 31.500 31.500 31.587 -0.087
RESID 45 (R): H 8.141 8.141 7.949 0.192
RESID 46 (T): N 118.400 118.400 111.177 7.223
RESID 46 (T): HA 4.230 4.230 3.991 0.239
RESID 46 (T): C 174.400 174.400 174.047 0.353
RESID 46 (T): CA 64.200 64.200 63.937 0.263
RESID 46 (T): CB 69.200 69.200 67.921 1.280
RESID 46 (T): H 8.621 8.621 8.028 0.593
RESID 47 (S): N 121.800 121.800 116.425 5.375
RESID 47 (S): HA 4.753 4.753 4.628 0.125
RESID 47 (S): C 174.800 174.800 175.792 -0.992
RESID 47 (S): CA 58.300 58.300 57.379 0.921
RESID 47 (S): CB 64.600 64.600 63.787 0.813
RESID 47 (S): H 9.390 9.390 8.261 1.129
RESID 48 (E): N 119.900 119.900 121.261 -1.361
RESID 48 (E): HA 4.090 4.090 4.045 0.045
RESID 48 (E): C 176.800 176.800 177.343 -0.543
RESID 48 (E): CA 59.700 59.700 59.446 0.254
RESID 48 (E): CB 29.100 29.100 29.530 -0.430
RESID 48 (E): H 9.136 9.136 8.706 0.430
RESID 49 (N): N 113.000 113.000 115.601 -2.601
RESID 49 (N): HA 4.890 4.890 4.576 0.314
RESID 49 (N): C 173.800 173.800 174.239 -0.439
RESID 49 (N): CA 52.700 52.700 53.654 -0.954
RESID 49 (N): CB 39.600 39.600 38.062 1.538
RESID 49 (N): H 8.223 8.223 8.321 -0.098
RESID 50 (A): N 123.500 123.500 118.298 5.202
RESID 50 (A): HA 5.385 5.385 4.619 0.766
RESID 50 (A): C 175.000 175.000 174.737 0.263
RESID 50 (A): CA 52.000 52.000 52.123 -0.123
RESID 50 (A): CB 21.700 21.700 21.358 0.343
RESID 50 (A): H 7.446 7.446 7.536 -0.090
RESID 51 (E): N 122.200 122.200 122.916 -0.716
RESID 51 (E): HA 4.630 4.630 4.702 -0.072
RESID 51 (E): C 174.000 174.000 174.096 -0.096
RESID 51 (E): CA 55.300 55.300 56.363 -1.063
RESID 51 (E): CB 33.100 33.100 33.764 -0.664
RESID 51 (E): H 9.148 9.148 8.065 1.083
RESID 52 (V): N 124.100 124.100 124.451 -0.351
RESID 52 (V): HA 4.560 4.560 3.930 0.630
RESID 52 (V): C 176.000 176.000 174.781 1.219
RESID 52 (V): CA 61.400 61.400 62.062 -0.662
RESID 52 (V): CB 33.300 33.300 32.242 1.058
RESID 52 (V): H 7.990 7.990 8.519 -0.529
RESID 53 (V): N 123.600 123.600 118.008 5.592
RESID 53 (V): HA 4.560 4.560 4.298 0.262
RESID 53 (V): C 174.700 174.700 172.981 1.719
RESID 53 (V): CA 60.300 60.300 60.319 -0.019
RESID 53 (V): CB 36.800 36.800 34.683 2.117
RESID 53 (V): H 8.972 8.972 7.975 0.997
RESID 54 (F): N 119.000 119.000 120.019 -1.019
RESID 54 (F): HA 5.238 5.238 4.503 0.735
RESID 54 (F): C 173.200 173.200 172.774 0.426
RESID 54 (F): CA 55.900 55.900 56.187 -0.287
RESID 54 (F): CB 40.900 40.900 41.702 -0.802
RESID 54 (F): H 7.507 7.507 7.218 0.289
RESID 55 (F): N 117.400 117.400 120.474 -3.074
RESID 55 (F): HA 5.008 5.008 4.659 0.349
RESID 55 (F): C 176.600 176.600 175.182 1.418
RESID 55 (F): CA 56.800 56.800 56.584 0.216
RESID 55 (F): CB 43.800 43.800 41.631 2.169
RESID 55 (F): H 9.279 9.279 7.648 1.631
RESID 56 (E): N 120.300 120.300 119.464 0.836
RESID 56 (E): HA 3.959 3.959 3.945 0.014
RESID 56 (E): C 177.300 177.300 175.674 1.626
RESID 56 (E): CA 56.000 56.000 57.568 -1.568
RESID 56 (E): CB 27.400 27.400 28.947 -1.547
RESID 56 (E): H 9.731 9.731 9.045 0.686
RESID 57 (N): N 111.600 111.600 114.322 -2.722
RESID 57 (N): HA 4.296 4.296 4.576 -0.280
RESID 57 (N): C 173.300 173.300 175.647 -2.347
RESID 57 (N): CA 54.300 54.300 53.722 0.578
RESID 57 (N): CB 37.600 37.600 37.367 0.233
RESID 57 (N): H 9.146 9.146 8.685 0.461
RESID 58 (G): N 103.500 103.500 101.704 1.796
RESID 58 (G): CA 45.000 45.000 45.861 -0.861
RESID 58 (G): H 7.356 7.356 8.223 -0.867
RESID 59 (L): N 119.800 119.800 118.647 1.153
RESID 59 (L): HA 4.299 4.299 4.386 -0.087
RESID 59 (L): C 175.600 175.600 176.068 -0.468
RESID 59 (L): CA 56.600 56.600 55.297 1.303
RESID 59 (L): CB 43.500 43.500 42.602 0.898
RESID 59 (L): H 7.341 7.341 7.213 0.128
RESID 60 (R): N 116.700 116.700 118.542 -1.842
RESID 60 (R): HA 5.211 5.211 4.762 0.449
RESID 60 (R): C 173.700 173.700 174.063 -0.363
RESID 60 (R): CA 54.800 54.800 54.698 0.102
RESID 60 (R): CB 33.900 33.900 34.040 -0.140
RESID 60 (R): H 7.188 7.188 7.427 -0.239
RESID 61 (H): N 126.500 126.500 123.160 3.340
RESID 61 (H): HA 4.840 4.840 4.780 0.060
RESID 61 (H): C 173.600 173.600 173.507 0.093
RESID 61 (H): CA 56.800 56.800 55.720 1.080
RESID 61 (H): CB 35.900 35.900 31.802 4.098
RESID 61 (H): H 8.824 8.824 8.447 0.377
RESID 62 (L): N 124.100 124.100 127.293 -3.193
RESID 62 (L): HA 5.630 5.630 5.269 0.361
RESID 62 (L): C 173.200 173.200 173.964 -0.764
RESID 62 (L): CA 55.000 55.000 53.129 1.871
RESID 62 (L): CB 47.000 47.000 45.378 1.622
RESID 62 (L): H 9.040 9.040 8.368 0.672
RESID 63 (L): N 124.200 124.200 128.513 -4.313
RESID 63 (L): HA 4.521 4.521 4.743 -0.222
RESID 63 (L): C 173.600 173.600 174.195 -0.595
RESID 63 (L): CA 52.800 52.800 53.600 -0.800
RESID 63 (L): CB 42.700 42.700 44.702 -2.002
RESID 63 (L): H 8.350 8.350 8.148 0.202
RESID 64 (L): N 128.100 128.100 129.316 -1.216
RESID 64 (L): HA 5.200 5.200 5.657 -0.457
RESID 64 (L): C 175.400 175.400 174.759 0.641
RESID 64 (L): CA 53.500 53.500 52.886 0.614
RESID 64 (L): CB 44.700 44.700 45.463 -0.763
RESID 64 (L): H 8.765 8.765 7.857 0.908
RESID 65 (L): N 125.700 125.700 121.492 4.208
RESID 65 (L): HA 5.110 5.110 4.994 0.116
RESID 65 (L): C 175.900 175.900 175.190 0.710
RESID 65 (L): CA 53.100 53.100 53.726 -0.626
RESID 65 (L): CB 45.100 45.100 44.911 0.189
RESID 65 (L): H 9.023 9.023 7.824 1.199
RESID 66 (K): N 118.000 118.000 120.694 -2.694
RESID 66 (K): HA 4.777 4.777 4.547 0.230
RESID 66 (K): C 174.700 174.700 177.169 -2.469
RESID 66 (K): CA 54.700 54.700 54.941 -0.241
RESID 66 (K): CB 36.700 36.700 33.925 2.776
RESID 66 (K): H 8.175 8.175 7.714 0.461
RESID 67 (N): N 115.900 115.900 117.044 -1.144
RESID 67 (N): HA 4.006 4.006 4.368 -0.362
RESID 67 (N): C 176.200 176.200 174.798 1.402
RESID 67 (N): CA 53.900 53.900 53.623 0.277
RESID 67 (N): CB 36.700 36.700 37.678 -0.978
RESID 67 (N): H 8.667 8.667 8.617 0.050
RESID 68 (L): N 115.500 115.500 120.113 -4.613
RESID 68 (L): HA 4.020 4.020 4.353 -0.333
RESID 68 (L): C 177.700 177.700 177.110 0.590
RESID 68 (L): CA 56.400 56.400 55.432 0.968
RESID 68 (L): CB 43.700 43.700 41.101 2.599
RESID 68 (L): H 7.794 7.794 7.703 0.091
RESID 69 (R): N 122.400 122.400 124.868 -2.468
RESID 69 (R): HA 4.790 4.790 4.715 0.075
RESID 69 (R): C 175.100 175.100 175.196 -0.096
RESID 69 (R): CA 53.100 53.100 54.033 -0.933
RESID 69 (R): CB 30.500 30.500 29.203 1.298
RESID 69 (R): H 9.456 9.456 7.901 1.555
RESID 70 (P): HA 4.173 4.173 4.644 -0.471
RESID 70 (P): C 178.300 178.300 177.696 0.604
RESID 70 (P): CA 66.000 66.000 64.877 1.123
RESID 70 (P): CB 31.600 31.600 32.068 -0.468
RESID 71 (Q): N 114.200 114.200 118.076 -3.876
RESID 71 (Q): HA 4.263 4.263 4.073 0.190
RESID 71 (Q): C 175.400 175.400 177.393 -1.993
RESID 71 (Q): CA 57.400 57.400 57.968 -0.568
RESID 71 (Q): CB 28.000 28.000 28.119 -0.119
RESID 71 (Q): H 8.810 8.810 8.190 0.620
RESID 72 (D): N 120.500 120.500 118.702 1.798
RESID 72 (D): HA 5.012 5.012 4.366 0.646
RESID 72 (D): C 175.300 175.300 176.782 -1.482
RESID 72 (D): CA 55.500 55.500 55.851 -0.351
RESID 72 (D): CB 41.500 41.500 40.324 1.176
RESID 72 (D): H 8.354 8.354 8.602 -0.248
RESID 73 (S): N 114.500 114.500 114.864 -0.364
RESID 73 (S): HA 4.842 4.842 4.314 0.528
RESID 73 (S): C 175.400 175.400 173.608 1.792
RESID 73 (S): CA 60.900 60.900 59.213 1.687
RESID 73 (S): CB 64.000 64.000 63.604 0.396
RESID 73 (S): H 7.385 7.385 7.915 -0.530
RESID 74 (C): N 119.400 119.400 122.708 -3.308
RESID 74 (C): HA 4.984 4.984 4.585 0.399
RESID 74 (C): C 172.000 172.000 172.646 -0.646
RESID 74 (C): CA 57.100 57.100 57.511 -0.411
RESID 74 (C): CB 29.600 29.600 29.147 0.453
RESID 74 (C): H 8.633 8.633 8.178 0.455
RESID 75 (R): N 122.700 122.700 121.070 1.630
RESID 75 (R): HA 4.264 4.264 4.489 -0.225
RESID 75 (R): C 175.700 175.700 175.143 0.557
RESID 75 (R): CA 56.100 56.100 55.328 0.772
RESID 75 (R): CB 30.300 30.300 31.069 -0.769
RESID 75 (R): H 7.987 7.987 8.430 -0.443
RESID 76 (V): N 132.600 132.600 125.065 7.535
RESID 76 (V): HA 4.650 4.650 4.288 0.362
RESID 76 (V): C 175.000 175.000 174.136 0.864
RESID 76 (V): CA 61.900 61.900 61.311 0.589
RESID 76 (V): CB 33.600 33.600 32.930 0.670
RESID 76 (V): H 9.191 9.191 7.844 1.347
RESID 77 (T): N 122.300 122.300 117.326 4.974
RESID 77 (T): HA 4.980 4.980 4.871 0.109
RESID 77 (T): C 171.700 171.700 172.633 -0.933
RESID 77 (T): CA 61.600 61.600 59.909 1.691
RESID 77 (T): CB 72.300 72.300 71.535 0.765
RESID 77 (T): H 8.962 8.962 8.293 0.669
RESID 78 (F): N 127.400 127.400 126.476 0.924
RESID 78 (F): HA 4.490 4.490 4.048 0.442
RESID 78 (F): C 172.200 172.200 172.132 0.068
RESID 78 (F): CA 56.800 56.800 54.732 2.068
RESID 78 (F): CB 40.400 40.400 41.097 -0.697
RESID 78 (F): H 8.905 8.905 8.139 0.766
RESID 79 (L): N 126.800 126.800 130.339 -3.539
RESID 79 (L): HA 4.814 4.814 4.677 0.137
RESID 79 (L): C 174.800 174.800 173.954 0.846
RESID 79 (L): CA 53.000 53.000 53.121 -0.121
RESID 79 (L): CB 46.100 46.100 44.228 1.872
RESID 79 (L): H 7.906 7.906 7.995 -0.089
RESID 80 (A): N 122.500 122.500 127.502 -5.002
RESID 80 (A): HA 4.108 4.108 4.745 -0.637
RESID 80 (A): C 176.900 176.900 177.363 -0.463
RESID 80 (A): CA 51.600 51.600 50.225 1.375
RESID 80 (A): CB 19.800 19.800 19.208 0.592
RESID 80 (A): H 7.921 7.921 7.311 0.610
RESID 81 (G): N 115.800 115.800 113.000 2.800
RESID 81 (G): C 174.500 174.500 173.767 0.733
RESID 81 (G): CA 47.300 47.300 45.213 2.087
RESID 81 (G): H 8.849 8.849 8.013 0.836
RESID 82 (D): N 126.400 126.400 121.778 4.622
RESID 82 (D): HA 4.450 4.450 4.352 0.098
RESID 82 (D): C 175.700 175.700 175.775 -0.075
RESID 82 (D): CA 54.200 54.200 55.513 -1.313
RESID 82 (D): CB 40.800 40.800 40.785 0.014
RESID 82 (D): H 8.657 8.657 8.339 0.317
RESID 83 (M): N 121.900 121.900 118.812 3.088
RESID 83 (M): HA 4.405 4.405 4.509 -0.104
RESID 83 (M): C 174.400 174.400 173.983 0.417
RESID 83 (M): CA 55.700 55.700 55.110 0.590
RESID 83 (M): CB 34.100 34.100 33.931 0.169
RESID 83 (M): H 8.087 8.087 7.288 0.799
RESID 84 (V): N 121.700 121.700 123.971 -2.271
RESID 84 (V): HA 5.010 5.010 4.836 0.174
RESID 84 (V): C 174.500 174.500 174.899 -0.399
RESID 84 (V): CA 60.400 60.400 59.708 0.692
RESID 84 (V): CB 35.300 35.300 34.917 0.383
RESID 84 (V): H 8.113 8.113 8.400 -0.287
RESID 85 (T): N 122.800 122.800 119.499 3.301
RESID 85 (T): HA 4.361 4.361 4.662 -0.301
RESID 85 (T): C 170.800 170.800 173.006 -2.206
RESID 85 (T): CA 60.600 60.600 60.347 0.253
RESID 85 (T): CB 69.300 69.300 71.598 -2.298
RESID 85 (T): H 8.728 8.728 8.391 0.337
RESID 86 (S): N 121.300 121.300 119.942 1.358
RESID 86 (S): HA 5.853 5.853 5.263 0.590
RESID 86 (S): C 172.400 172.400 172.878 -0.478
RESID 86 (S): CA 56.900 56.900 57.813 -0.913
RESID 86 (S): CB 67.200 67.200 66.314 0.886
RESID 86 (S): H 8.229 8.229 8.487 -0.258
RESID 87 (A): N 124.800 124.800 126.772 -1.972
RESID 87 (A): HA 4.530 4.530 4.607 -0.077
RESID 87 (A): C 174.100 174.100 174.981 -0.881
RESID 87 (A): CA 51.700 51.700 51.286 0.414
RESID 87 (A): CB 22.500 22.500 21.865 0.635
RESID 87 (A): H 9.240 9.240 8.237 1.003
RESID 88 (F): N 116.500 116.500 118.002 -1.502
RESID 88 (F): HA 5.170 5.170 4.605 0.565
RESID 88 (F): C 174.700 174.700 175.664 -0.964
RESID 88 (F): CA 58.500 58.500 58.660 -0.160
RESID 88 (F): CB 41.800 41.800 40.088 1.712
RESID 88 (F): H 8.878 8.878 8.394 0.484
RESID 89 (L): N 124.700 124.700 120.915 3.785
RESID 89 (L): HA 5.449 5.449 5.046 0.403
RESID 89 (L): C 176.100 176.100 175.838 0.262
RESID 89 (L): CA 53.700 53.700 54.098 -0.398
RESID 89 (L): CB 44.600 44.600 46.120 -1.520
RESID 89 (L): H 9.306 9.306 8.362 0.944
RESID 90 (T): N 124.000 124.000 117.301 6.699
RESID 90 (T): HA 4.053 4.053 4.733 -0.680
RESID 90 (T): C 172.300 172.300 172.811 -0.511
RESID 90 (T): CA 61.900 61.900 61.014 0.886
RESID 90 (T): CB 70.700 70.700 71.001 -0.301
RESID 90 (T): H 8.993 8.993 8.554 0.439
RESID 91 (V): N 126.500 126.500 124.572 1.928
RESID 91 (V): HA 4.500 4.500 5.015 -0.515
RESID 91 (V): C 175.300 175.300 175.107 0.193
RESID 91 (V): CA 60.200 60.200 61.125 -0.925
RESID 91 (V): CB 42.500 42.500 34.949 7.551
RESID 91 (V): H 8.553 8.553 8.714 -0.161
RESID 92 (R): N 127.000 127.000 128.375 -1.375
RESID 92 (R): HA 4.440 4.440 4.738 -0.298
RESID 92 (R): C 175.800 175.800 174.812 0.988
RESID 92 (R): CA 54.900 54.900 54.943 -0.043
RESID 92 (R): CB 31.900 31.900 32.910 -1.010
RESID 92 (R): H 8.712 8.712 8.116 0.596
RESID 93 (G): N 110.400 110.400 111.429 -1.029
RESID 93 (G): C 173.600 173.600 174.238 -0.638
RESID 93 (G): CA 44.900 44.900 44.783 0.117
RESID 93 (G): H 8.665 8.665 8.569 0.096
RESID 95 (L): HA 3.998 3.998 4.587 -0.589
RESID 95 (L): C 176.600 176.600 176.796 -0.196
RESID 95 (L): CA 53.500 53.500 54.108 -0.608
RESID 95 (L): CB 44.000 44.000 43.269 0.731
RESID 96 (E): N 121.300 121.300 124.876 -3.576
RESID 96 (E): HA 4.263 4.263 4.294 -0.031
RESID 96 (E): C 176.700 176.700 175.422 1.278
RESID 96 (E): CA 57.900 57.900 56.344 1.556
RESID 96 (E): CB 29.800 29.800 30.105 -0.305
RESID 96 (E): H 8.040 8.040 8.620 -0.580
RESID 97 (H): N 119.900 119.900 117.853 2.047
RESID 97 (H): HA 4.033 4.033 4.393 -0.360
RESID 97 (H): C 175.300 175.300 174.478 0.822
RESID 97 (H): CA 56.700 56.700 56.281 0.419
RESID 97 (H): CB 31.100 31.100 29.703 1.397
RESID 97 (H): H 8.127 8.127 7.979 0.148
N HA C CA CB H
RESID 3 (K): 1.699 -0.268 2.319 -0.461 -1.919 0.434
RESID 4 (N): 0.472 -0.942 0.264 -0.336 -2.341 0.224
RESID 5 (T): -5.208 0.065 -1.733 -1.331 1.434 0.871
RESID 6 (V): -6.380 0.135 -3.342 -1.636 0.092 -0.393
RESID 7 (V): 0.333 -0.107 0.833 0.634 -0.441 0.194
RESID 8 (R): 1.211 -0.012 0.506 0.666 -0.682 -0.195
RESID 9 (G): 1.491 ----- -0.787 0.007 ----- 0.134
RESID 10 (L): -4.498 -0.025 0.334 -0.538 0.785 -0.411
RESID 11 (E): 2.389 0.097 -0.057 -0.500 -0.770 -0.022
RESID 12 (N): 0.001 0.209 0.732 0.514 -0.200 0.251
RESID 13 (V): -0.558 0.031 -0.082 0.882 1.590 0.459
RESID 14 (E): 0.412 0.116 0.112 0.210 -1.542 0.019
RESID 15 (A): 0.503 0.146 0.020 -2.029 1.858 0.465
RESID 16 (L): -0.584 0.326 -0.411 -1.099 0.940 0.099
RESID 17 (E): 0.914 0.118 -1.059 -0.335 -0.518 -0.134
RESID 18 (G): 4.025 ----- 0.685 -0.746 ----- 1.536
RESID 19 (G): 8.559 ----- -1.229 0.005 ----- 1.052
RESID 20 (E): -4.051 0.003 1.111 -0.633 0.517 -0.354
RESID 21 (A): -2.526 -0.284 -1.688 -0.216 2.863 0.590
RESID 22 (L): 2.176 -0.100 -1.198 -0.468 0.889 -0.310
RESID 23 (F): 0.263 0.609 -1.985 0.116 1.952 0.846
RESID 24 (E): -4.686 0.797 -0.227 -0.900 3.305 -0.190
RESID 25 (C): -5.110 0.141 -0.913 -1.709 0.623 0.611
RESID 26 (Q): -5.592 0.153 -0.223 -0.640 1.054 -0.098
RESID 27 (L): 7.585 0.078 0.716 0.574 -0.669 1.164
RESID 28 (S): -4.245 -0.502 3.385 3.148 0.591 0.658
RESID 29 (Q): -1.977 0.611 -1.179 -2.383 0.909 0.540
RESID 30 (P): ----- -0.685 ----- 0.282 1.585 -----
RESID 31 (E): 3.009 -0.080 -0.856 0.419 -0.507 -0.067
RESID 32 (V): -3.749 -0.052 1.041 -3.370 -0.152 -0.289
RESID 33 (A): -5.436 0.474 0.928 0.765 3.301 0.232
RESID 34 (A): 1.338 -0.106 0.977 0.423 -1.014 0.681
RESID 35 (H): ----- -0.333 ----- 1.044 0.490 -----
RESID 36 (T): -1.229 -0.512 -2.679 -0.160 3.286 -0.225
RESID 37 (W): -4.730 0.452 1.184 -0.820 1.410 -0.386
RESID 38 (L): -4.315 -0.372 0.526 0.058 2.607 1.707
RESID 39 (L): -2.491 0.286 0.603 -1.119 -2.076 0.082
RESID 40 (D): 6.589 -0.216 -2.341 2.172 -2.280 1.867
RESID 41 (D): 3.419 -0.050 ----- ----- ----- -1.339
RESID 42 (E): 3.822 0.226 -0.219 -0.217 -0.516 -0.038
RESID 43 (P): ----- 0.648 ----- -0.181 -0.255 -----
RESID 44 (V): -2.762 0.016 -0.739 -0.080 1.812 0.243
RESID 45 (R): -2.978 0.399 -1.452 -3.219 -0.087 0.192
RESID 46 (T): 7.223 0.239 0.353 0.263 1.280 0.593
RESID 47 (S): 5.375 0.125 -0.992 0.921 0.813 1.129
RESID 48 (E): -1.361 0.045 -0.543 0.254 -0.430 0.430
RESID 49 (N): -2.601 0.314 -0.439 -0.954 1.538 -0.098
RESID 50 (A): 5.202 0.766 0.263 -0.123 0.343 -0.090
RESID 51 (E): -0.716 -0.072 -0.096 -1.063 -0.664 1.083
RESID 52 (V): -0.351 0.630 1.219 -0.662 1.058 -0.529
RESID 53 (V): 5.592 0.262 1.719 -0.019 2.117 0.997
RESID 54 (F): -1.019 0.735 0.426 -0.287 -0.802 0.289
RESID 55 (F): -3.074 0.349 1.418 0.216 2.169 1.631
RESID 56 (E): 0.836 0.014 1.626 -1.568 -1.547 0.686
RESID 57 (N): -2.722 -0.280 -2.347 0.578 0.233 0.461
RESID 58 (G): 1.796 ----- ----- -0.861 ----- -0.867
RESID 59 (L): 1.153 -0.087 -0.468 1.303 0.898 0.128
RESID 60 (R): -1.842 0.449 -0.363 0.102 -0.140 -0.239
RESID 61 (H): 3.340 0.060 0.093 1.080 4.098 0.377
RESID 62 (L): -3.193 0.361 -0.764 1.871 1.622 0.672
RESID 63 (L): -4.313 -0.222 -0.595 -0.800 -2.002 0.202
RESID 64 (L): -1.216 -0.457 0.641 0.614 -0.763 0.908
RESID 65 (L): 4.208 0.116 0.710 -0.626 0.189 1.199
RESID 66 (K): -2.694 0.230 -2.469 -0.241 2.776 0.461
RESID 67 (N): -1.144 -0.362 1.402 0.277 -0.978 0.050
RESID 68 (L): -4.613 -0.333 0.590 0.968 2.599 0.091
RESID 69 (R): -2.468 0.075 -0.096 -0.933 1.298 1.555
RESID 70 (P): ----- -0.471 0.604 1.123 -0.468 -----
RESID 71 (Q): -3.876 0.190 -1.993 -0.568 -0.119 0.620
RESID 72 (D): 1.798 0.646 -1.482 -0.351 1.176 -0.248
RESID 73 (S): -0.364 0.528 1.792 1.687 0.396 -0.530
RESID 74 (C): -3.308 0.399 -0.646 -0.411 0.453 0.455
RESID 75 (R): 1.630 -0.225 0.557 0.772 -0.769 -0.443
RESID 76 (V): 7.535 0.362 0.864 0.589 0.670 1.347
RESID 77 (T): 4.974 0.109 -0.933 1.691 0.765 0.669
RESID 78 (F): 0.924 0.442 0.068 2.068 -0.697 0.766
RESID 79 (L): -3.539 0.137 0.846 -0.121 1.872 -0.089
RESID 80 (A): -5.002 -0.637 -0.463 1.375 0.592 0.610
RESID 81 (G): 2.800 ----- 0.733 2.087 ----- 0.836
RESID 82 (D): 4.622 0.098 -0.075 -1.313 0.014 0.317
RESID 83 (M): 3.088 -0.104 0.417 0.590 0.169 0.799
RESID 84 (V): -2.271 0.174 -0.399 0.692 0.383 -0.287
RESID 85 (T): 3.301 -0.301 -2.206 0.253 -2.298 0.337
RESID 86 (S): 1.358 0.590 -0.478 -0.913 0.886 -0.258
RESID 87 (A): -1.972 -0.077 -0.881 0.414 0.635 1.003
RESID 88 (F): -1.502 0.565 -0.964 -0.160 1.712 0.484
RESID 89 (L): 3.785 0.403 0.262 -0.398 -1.520 0.944
RESID 90 (T): 6.699 -0.680 -0.511 0.886 -0.301 0.439
RESID 91 (V): 1.928 -0.515 0.193 -0.925 7.551 -0.161
RESID 92 (R): -1.375 -0.298 0.988 -0.043 -1.010 0.596
RESID 93 (G): -1.029 ----- -0.638 0.117 ----- 0.096
RESID 95 (L): ----- -0.589 -0.196 -0.608 0.731 -----
RESID 96 (E): -3.576 -0.031 1.278 1.556 -0.305 -0.580
RESID 97 (H): 2.047 -0.360 0.822 0.419 1.397 0.148
DATA CS_STAT_INFO N RMS: 3.552 ppm Count: 90 Average Difference: 0.032 +/- 3.572 ppm
DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 101 Average Difference: -0.063 +/- 0.372 ppm
DATA CS_STAT_INFO C RMS: 1.172 ppm Count: 90 Average Difference: 0.088 +/- 1.175 ppm
DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 94 Average Difference: 0.033 +/- 1.084 ppm
DATA CS_STAT_INFO CB RMS: 1.658 ppm Count: 88 Average Difference: -0.497 +/- 1.591 ppm
DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 90 Average Difference: -0.320 +/- 0.609 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 122.858 3.242
RESID 2 (A): HA 4.374 4.374 4.444 -0.070
RESID 2 (A): C 177.500 177.500 175.939 1.561
RESID 2 (A): CA 52.400 52.400 51.963 0.437
RESID 2 (A): CB 19.200 19.200 20.244 -1.044
RESID 2 (A): H 8.204 8.204 7.736 0.468
RESID 3 (K): N 121.500 121.500 121.169 0.331
RESID 3 (K): HA 4.250 4.250 4.452 -0.202
RESID 3 (K): C 176.100 176.100 174.557 1.543
RESID 3 (K): CA 56.200 56.200 55.700 0.500
RESID 3 (K): CB 32.800 32.800 34.419 -1.619
RESID 3 (K): H 8.364 8.364 7.889 0.475
RESID 4 (N): N 122.700 122.700 121.191 1.509
RESID 4 (N): HA 4.554 4.554 5.599 -1.045
RESID 4 (N): C 174.600 174.600 174.179 0.421
RESID 4 (N): CA 51.900 51.900 52.170 -0.270
RESID 4 (N): CB 38.300 38.300 39.891 -1.591
RESID 4 (N): H 8.534 8.534 8.535 -0.001
RESID 5 (T): N 113.900 113.900 119.361 -5.461
RESID 5 (T): HA 4.463 4.463 4.572 -0.110
RESID 5 (T): C 172.200 172.200 173.358 -1.158
RESID 5 (T): CA 60.400 60.400 61.587 -1.187
RESID 5 (T): CB 72.700 72.700 72.168 0.532
RESID 5 (T): H 8.886 8.886 8.251 0.635
RESID 6 (V): N 121.100 121.100 127.709 -6.609
RESID 6 (V): HA 3.980 3.980 3.726 0.254
RESID 6 (V): C 172.200 172.200 175.512 -3.312
RESID 6 (V): CA 62.500 62.500 64.371 -1.871
RESID 6 (V): CB 31.400 31.400 32.176 -0.776
RESID 6 (V): H 8.428 8.428 8.729 -0.301
RESID 7 (V): N 129.400 129.400 127.030 2.370
RESID 7 (V): HA 3.980 3.980 4.259 -0.279
RESID 7 (V): C 176.500 176.500 175.161 1.339
RESID 7 (V): CA 64.400 64.400 63.454 0.946
RESID 7 (V): CB 32.300 32.300 33.144 -0.844
RESID 7 (V): H 8.860 8.860 8.399 0.461
RESID 8 (R): N 120.500 120.500 121.277 -0.777
RESID 8 (R): HA 4.558 4.558 4.584 -0.026
RESID 8 (R): C 174.800 174.800 174.981 -0.181
RESID 8 (R): CA 56.300 56.300 55.400 0.900
RESID 8 (R): CB 32.500 32.500 32.919 -0.419
RESID 8 (R): H 7.724 7.724 7.568 0.156
RESID 9 (G): N 112.800 112.800 112.129 0.671
RESID 9 (G): C 173.300 173.300 174.222 -0.922
RESID 9 (G): CA 43.800 43.800 43.792 0.008
RESID 9 (G): H 8.727 8.727 8.460 0.267
RESID 10 (L): N 115.400 115.400 119.386 -3.986
RESID 10 (L): HA 4.460 4.460 4.480 -0.020
RESID 10 (L): C 177.000 177.000 176.895 0.105
RESID 10 (L): CA 55.100 55.100 55.026 0.073
RESID 10 (L): CB 43.500 43.500 42.985 0.515
RESID 10 (L): H 7.851 7.851 8.224 -0.373
RESID 11 (E): N 120.400 120.400 117.781 2.619
RESID 11 (E): HA 4.726 4.726 4.570 0.156
RESID 11 (E): C 175.100 175.100 175.104 -0.004
RESID 11 (E): CA 54.200 54.200 54.893 -0.693
RESID 11 (E): CB 32.700 32.700 32.520 0.180
RESID 11 (E): H 8.507 8.507 8.418 0.089
RESID 12 (N): N 118.600 118.600 119.607 -1.007
RESID 12 (N): HA 5.113 5.113 4.914 0.199
RESID 12 (N): C 176.100 176.100 175.325 0.775
RESID 12 (N): CA 53.800 53.800 54.066 -0.266
RESID 12 (N): CB 38.700 38.700 39.286 -0.586
RESID 12 (N): H 8.770 8.770 8.469 0.301
RESID 13 (V): N 120.300 120.300 124.050 -3.750
RESID 13 (V): HA 4.253 4.253 4.253 0.000
RESID 13 (V): C 174.200 174.200 173.833 0.367
RESID 13 (V): CA 62.200 62.200 61.723 0.477
RESID 13 (V): CB 36.200 36.200 35.349 0.851
RESID 13 (V): H 8.583 8.583 8.097 0.486
RESID 14 (E): N 128.100 128.100 127.047 1.053
RESID 14 (E): HA 5.250 5.250 5.119 0.131
RESID 14 (E): C 174.700 174.700 175.021 -0.321
RESID 14 (E): CA 54.900 54.900 54.999 -0.099
RESID 14 (E): CB 30.700 30.700 32.530 -1.830
RESID 14 (E): H 8.545 8.545 8.619 -0.074
RESID 15 (A): N 128.800 128.800 127.992 0.808
RESID 15 (A): HA 4.760 4.760 4.648 0.112
RESID 15 (A): C 175.100 175.100 175.018 0.082
RESID 15 (A): CA 49.700 49.700 51.734 -2.034
RESID 15 (A): CB 23.500 23.500 21.575 1.925
RESID 15 (A): H 9.050 9.050 8.634 0.416
RESID 16 (L): N 121.300 121.300 122.181 -0.881
RESID 16 (L): HA 4.710 4.710 4.325 0.385
RESID 16 (L): C 176.600 176.600 177.070 -0.470
RESID 16 (L): CA 53.300 53.300 54.540 -1.240
RESID 16 (L): CB 44.000 44.000 43.033 0.967
RESID 16 (L): H 8.530 8.530 8.428 0.102
RESID 17 (E): N 121.300 121.300 120.242 1.058
RESID 17 (E): HA 4.260 4.260 4.101 0.159
RESID 17 (E): C 176.700 176.700 177.676 -0.976
RESID 17 (E): CA 57.900 57.900 58.203 -0.303
RESID 17 (E): CB 29.800 29.800 30.283 -0.483
RESID 17 (E): H 8.040 8.040 8.230 -0.190
RESID 18 (G): N 116.500 116.500 112.984 3.516
RESID 18 (G): C 174.900 174.900 174.265 0.635
RESID 18 (G): CA 44.900 44.900 45.607 -0.707
RESID 18 (G): H 9.925 9.925 8.284 1.641
RESID 19 (G): N 116.500 116.500 107.293 9.207
RESID 19 (G): C 171.000 171.000 172.443 -1.443
RESID 19 (G): CA 43.600 43.600 43.550 0.050
RESID 19 (G): H 8.669 8.669 7.568 1.101
RESID 20 (E): N 113.700 113.700 118.815 -5.115
RESID 20 (E): HA 5.336 5.336 4.422 0.914
RESID 20 (E): C 175.600 175.600 174.856 0.744
RESID 20 (E): CA 53.500 53.500 54.627 -1.127
RESID 20 (E): CB 33.600 33.600 31.942 1.658
RESID 20 (E): H 7.760 7.760 8.261 -0.501
RESID 21 (A): N 120.400 120.400 125.203 -4.803
RESID 21 (A): HA 4.491 4.491 4.494 -0.003
RESID 21 (A): C 173.400 173.400 174.383 -0.983
RESID 21 (A): CA 51.100 51.100 51.617 -0.517
RESID 21 (A): CB 25.000 25.000 21.514 3.486
RESID 21 (A): H 8.846 8.846 8.116 0.730
RESID 22 (L): N 123.800 123.800 116.702 7.098
RESID 22 (L): HA 5.236 5.236 5.489 -0.253
RESID 22 (L): C 175.000 175.000 175.476 -0.476
RESID 22 (L): CA 53.800 53.800 54.273 -0.473
RESID 22 (L): CB 45.000 45.000 44.697 0.303
RESID 22 (L): H 7.974 7.974 8.109 -0.135
RESID 23 (F): N 124.700 124.700 121.105 3.595
RESID 23 (F): HA 5.430 5.430 4.852 0.578
RESID 23 (F): C 173.200 173.200 175.140 -1.940
RESID 23 (F): CA 57.400 57.400 57.465 -0.065
RESID 23 (F): CB 42.600 42.600 41.519 1.081
RESID 23 (F): H 9.272 9.272 8.319 0.953
RESID 24 (E): N 121.500 121.500 125.340 -3.840
RESID 24 (E): HA 5.780 5.780 5.403 0.377
RESID 24 (E): C 175.400 175.400 175.864 -0.464
RESID 24 (E): CA 54.800 54.800 55.143 -0.343
RESID 24 (E): CB 34.300 34.300 32.128 2.172
RESID 24 (E): H 8.612 8.612 8.796 -0.184
RESID 25 (C): N 119.800 119.800 123.365 -3.565
RESID 25 (C): HA 5.035 5.035 4.912 0.123
RESID 25 (C): C 172.400 172.400 173.053 -0.653
RESID 25 (C): CA 55.700 55.700 56.005 -0.305
RESID 25 (C): CB 30.900 30.900 28.935 1.965
RESID 25 (C): H 9.201 9.201 8.396 0.805
RESID 26 (Q): N 121.800 121.800 123.692 -1.892
RESID 26 (Q): HA 5.418 5.418 5.297 0.121
RESID 26 (Q): C 174.700 174.700 174.681 0.019
RESID 26 (Q): CA 54.000 54.000 54.669 -0.669
RESID 26 (Q): CB 32.300 32.300 31.942 0.358
RESID 26 (Q): H 8.705 8.705 8.182 0.523
RESID 27 (L): N 127.800 127.800 119.052 8.748
RESID 27 (L): HA 5.200 5.200 4.985 0.215
RESID 27 (L): C 176.300 176.300 175.583 0.717
RESID 27 (L): CA 53.100 53.100 53.574 -0.474
RESID 27 (L): CB 43.900 43.900 43.983 -0.083
RESID 27 (L): H 9.326 9.326 8.002 1.324
RESID 28 (S): N 113.100 113.100 117.375 -4.275
RESID 28 (S): HA 4.276 4.276 4.751 -0.475
RESID 28 (S): C 176.300 176.300 172.732 3.568
RESID 28 (S): CA 60.100 60.100 58.165 1.935
RESID 28 (S): CB 63.500 63.500 63.679 -0.179
RESID 28 (S): H 8.834 8.834 8.260 0.574
RESID 29 (Q): N 121.400 121.400 123.879 -2.479
RESID 29 (Q): HA 5.403 5.403 4.871 0.532
RESID 29 (Q): C 172.800 172.800 173.691 -0.891
RESID 29 (Q): CA 52.300 52.300 54.198 -1.898
RESID 29 (Q): CB 29.100 29.100 31.146 -2.046
RESID 29 (Q): H 8.671 8.671 8.537 0.134
RESID 30 (P): HA 3.870 3.870 4.399 -0.529
RESID 30 (P): CA 63.600 63.600 63.708 -0.108
RESID 30 (P): CB 32.400 32.400 32.220 0.180
RESID 31 (E): N 121.500 121.500 116.797 4.703
RESID 31 (E): HA 4.456 4.456 4.398 0.058
RESID 31 (E): C 174.000 174.000 174.553 -0.553
RESID 31 (E): CA 55.600 55.600 54.701 0.899
RESID 31 (E): CB 32.400 32.400 30.786 1.614
RESID 31 (E): H 7.745 7.745 7.721 0.024
RESID 32 (V): N 114.400 114.400 121.936 -7.536
RESID 32 (V): HA 4.092 4.092 3.810 0.282
RESID 32 (V): C 175.700 175.700 175.688 0.012
RESID 32 (V): CA 60.100 60.100 62.219 -2.119
RESID 32 (V): CB 32.400 32.400 32.443 -0.043
RESID 32 (V): H 8.135 8.135 8.312 -0.177
RESID 33 (A): N 125.700 125.700 130.820 -5.120
RESID 33 (A): HA 4.850 4.850 4.297 0.553
RESID 33 (A): C 177.800 177.800 176.672 1.128
RESID 33 (A): CA 53.700 53.700 52.538 1.162
RESID 33 (A): CB 22.300 22.300 19.505 2.795
RESID 33 (A): H 8.727 8.727 8.265 0.462
RESID 34 (A): N 123.100 123.100 121.829 1.271
RESID 34 (A): HA 4.260 4.260 4.500 -0.239
RESID 34 (A): C 176.500 176.500 174.834 1.666
RESID 34 (A): CA 51.900 51.900 52.183 -0.283
RESID 34 (A): CB 19.300 19.300 20.086 -0.786
RESID 34 (A): H 8.244 8.244 7.778 0.466
RESID 35 (H): HA 4.560 4.560 5.331 -0.771
RESID 35 (H): CA 55.700 55.700 54.501 1.199
RESID 35 (H): CB 32.000 32.000 33.132 -1.131
RESID 36 (T): N 117.700 117.700 116.318 1.382
RESID 36 (T): HA 4.221 4.221 4.744 -0.523
RESID 36 (T): C 170.500 170.500 173.543 -3.043
RESID 36 (T): CA 62.000 62.000 61.066 0.934
RESID 36 (T): CB 72.600 72.600 70.843 1.757
RESID 36 (T): H 8.244 8.244 8.122 0.122
RESID 37 (W): N 124.900 124.900 129.592 -4.692
RESID 37 (W): HA 5.465 5.465 5.340 0.125
RESID 37 (W): C 176.000 176.000 174.075 1.925
RESID 37 (W): CA 55.700 55.700 55.222 0.478
RESID 37 (W): CB 31.500 31.500 30.490 1.010
RESID 37 (W): H 8.729 8.729 8.968 -0.239
RESID 38 (L): N 120.900 120.900 128.378 -7.478
RESID 38 (L): HA 4.420 4.420 4.681 -0.261
RESID 38 (L): C 176.000 176.000 176.037 -0.037
RESID 38 (L): CA 54.000 54.000 54.091 -0.091
RESID 38 (L): CB 45.800 45.800 42.668 3.132
RESID 38 (L): H 9.631 9.631 8.063 1.568
RESID 39 (L): N 120.200 120.200 123.021 -2.821
RESID 39 (L): HA 4.960 4.960 4.812 0.148
RESID 39 (L): C 178.000 178.000 176.781 1.219
RESID 39 (L): CA 53.400 53.400 53.878 -0.478
RESID 39 (L): CB 39.600 39.600 41.007 -1.407
RESID 39 (L): H 8.465 8.465 8.321 0.144
RESID 40 (D): N 126.400 126.400 120.248 6.152
RESID 40 (D): HA 4.190 4.190 4.477 -0.287
RESID 40 (D): C 175.200 175.200 177.599 -2.399
RESID 40 (D): CA 57.100 57.100 54.608 2.492
RESID 40 (D): CB 39.400 39.400 40.771 -1.371
RESID 40 (D): H 9.825 9.825 8.254 1.571
RESID 41 (D): N 125.700 125.700 120.790 4.910
RESID 41 (D): HA 4.480 4.480 4.518 -0.038
RESID 41 (D): H 7.359 7.359 8.631 -1.272
RESID 42 (E): N 122.700 122.700 118.894 3.806
RESID 42 (E): HA 4.939 4.939 4.705 0.234
RESID 42 (E): C 173.900 173.900 174.159 -0.259
RESID 42 (E): CA 52.900 52.900 53.068 -0.168
RESID 42 (E): CB 31.300 31.300 31.983 -0.683
RESID 42 (E): H 8.107 8.107 8.081 0.026
RESID 43 (P): HA 5.000 5.000 4.298 0.702
RESID 43 (P): CA 62.700 62.700 62.880 -0.180
RESID 43 (P): CB 32.000 32.000 32.242 -0.242
RESID 44 (V): N 122.800 122.800 124.481 -1.681
RESID 44 (V): HA 4.161 4.161 3.932 0.229
RESID 44 (V): C 173.700 173.700 174.221 -0.521
RESID 44 (V): CA 61.300 61.300 62.053 -0.753
RESID 44 (V): CB 33.600 33.600 31.107 2.493
RESID 44 (V): H 8.416 8.416 8.084 0.332
RESID 45 (R): N 124.800 124.800 126.957 -2.157
RESID 45 (R): HA 4.884 4.884 4.446 0.438
RESID 45 (R): C 174.200 174.200 175.302 -1.102
RESID 45 (R): CA 54.000 54.000 57.064 -3.064
RESID 45 (R): CB 31.500 31.500 31.253 0.247
RESID 45 (R): H 8.141 8.141 7.876 0.265
RESID 46 (T): N 118.400 118.400 111.751 6.649
RESID 46 (T): HA 4.230 4.230 3.940 0.290
RESID 46 (T): C 174.400 174.400 173.901 0.499
RESID 46 (T): CA 64.200 64.200 64.114 0.086
RESID 46 (T): CB 69.200 69.200 67.833 1.367
RESID 46 (T): H 8.621 8.621 7.894 0.727
RESID 47 (S): N 121.800 121.800 116.353 5.447
RESID 47 (S): HA 4.753 4.753 4.791 -0.038
RESID 47 (S): C 174.800 174.800 175.242 -0.442
RESID 47 (S): CA 58.300 58.300 57.216 1.084
RESID 47 (S): CB 64.600 64.600 63.763 0.837
RESID 47 (S): H 9.390 9.390 8.114 1.276
RESID 48 (E): N 119.900 119.900 120.844 -0.944
RESID 48 (E): HA 4.090 4.090 3.944 0.146
RESID 48 (E): C 176.800 176.800 176.951 -0.151
RESID 48 (E): CA 59.700 59.700 59.171 0.529
RESID 48 (E): CB 29.100 29.100 29.154 -0.054
RESID 48 (E): H 9.136 9.136 8.742 0.394
RESID 49 (N): N 113.000 113.000 115.836 -2.836
RESID 49 (N): HA 4.890 4.890 4.513 0.377
RESID 49 (N): C 173.800 173.800 173.909 -0.109
RESID 49 (N): CA 52.700 52.700 53.235 -0.535
RESID 49 (N): CB 39.600 39.600 37.466 2.134
RESID 49 (N): H 8.223 8.223 8.104 0.119
RESID 50 (A): N 123.500 123.500 118.354 5.146
RESID 50 (A): HA 5.385 5.385 4.578 0.807
RESID 50 (A): C 175.000 175.000 175.135 -0.135
RESID 50 (A): CA 52.000 52.000 52.118 -0.118
RESID 50 (A): CB 21.700 21.700 20.642 1.058
RESID 50 (A): H 7.446 7.446 7.559 -0.113
RESID 51 (E): N 122.200 122.200 123.546 -1.346
RESID 51 (E): HA 4.630 4.630 4.530 0.100
RESID 51 (E): C 174.000 174.000 174.086 -0.086
RESID 51 (E): CA 55.300 55.300 56.017 -0.717
RESID 51 (E): CB 33.100 33.100 33.382 -0.282
RESID 51 (E): H 9.148 9.148 8.237 0.911
RESID 52 (V): N 124.100 124.100 123.800 0.300
RESID 52 (V): HA 4.560 4.560 3.994 0.566
RESID 52 (V): C 176.000 176.000 175.863 0.137
RESID 52 (V): CA 61.400 61.400 61.796 -0.396
RESID 52 (V): CB 33.300 33.300 32.201 1.099
RESID 52 (V): H 7.990 7.990 8.384 -0.394
RESID 53 (V): N 123.600 123.600 118.669 4.931
RESID 53 (V): HA 4.560 4.560 4.437 0.123
RESID 53 (V): C 174.700 174.700 174.104 0.596
RESID 53 (V): CA 60.300 60.300 60.467 -0.167
RESID 53 (V): CB 36.800 36.800 34.785 2.015
RESID 53 (V): H 8.972 8.972 8.175 0.797
RESID 54 (F): N 119.000 119.000 122.433 -3.433
RESID 54 (F): HA 5.238 5.238 4.801 0.437
RESID 54 (F): C 173.200 173.200 175.356 -2.156
RESID 54 (F): CA 55.900 55.900 56.672 -0.772
RESID 54 (F): CB 40.900 40.900 41.612 -0.712
RESID 54 (F): H 7.507 7.507 8.140 -0.633
RESID 55 (F): N 117.400 117.400 119.676 -2.276
RESID 55 (F): HA 5.008 5.008 4.746 0.262
RESID 55 (F): C 176.600 176.600 174.695 1.905
RESID 55 (F): CA 56.800 56.800 57.681 -0.881
RESID 55 (F): CB 43.800 43.800 42.196 1.605
RESID 55 (F): H 9.279 9.279 8.274 1.005
RESID 56 (E): N 120.300 120.300 118.456 1.844
RESID 56 (E): HA 3.959 3.959 3.946 0.013
RESID 56 (E): C 177.300 177.300 175.725 1.575
RESID 56 (E): CA 56.000 56.000 57.835 -1.835
RESID 56 (E): CB 27.400 27.400 27.988 -0.588
RESID 56 (E): H 9.731 9.731 9.200 0.531
RESID 57 (N): N 111.600 111.600 115.459 -3.859
RESID 57 (N): HA 4.296 4.296 4.347 -0.051
RESID 57 (N): C 173.300 173.300 174.855 -1.555
RESID 57 (N): CA 54.300 54.300 53.379 0.921
RESID 57 (N): CB 37.600 37.600 36.741 0.859
RESID 57 (N): H 9.146 9.146 8.684 0.462
RESID 58 (G): N 103.500 103.500 103.117 0.383
RESID 58 (G): CA 45.000 45.000 45.552 -0.552
RESID 58 (G): H 7.356 7.356 8.632 -1.276
RESID 59 (L): N 119.800 119.800 120.703 -0.903
RESID 59 (L): HA 4.299 4.299 4.318 -0.019
RESID 59 (L): C 175.600 175.600 175.779 -0.179
RESID 59 (L): CA 56.600 56.600 56.205 0.395
RESID 59 (L): CB 43.500 43.500 42.958 0.542
RESID 59 (L): H 7.341 7.341 7.406 -0.065
RESID 60 (R): N 116.700 116.700 116.061 0.639
RESID 60 (R): HA 5.211 5.211 4.934 0.277
RESID 60 (R): C 173.700 173.700 174.171 -0.471
RESID 60 (R): CA 54.800 54.800 54.613 0.187
RESID 60 (R): CB 33.900 33.900 33.538 0.363
RESID 60 (R): H 7.188 7.188 7.490 -0.302
RESID 61 (H): N 126.500 126.500 123.070 3.430
RESID 61 (H): HA 4.840 4.840 4.784 0.056
RESID 61 (H): C 173.600 173.600 173.570 0.030
RESID 61 (H): CA 56.800 56.800 54.812 1.988
RESID 61 (H): CB 35.900 35.900 30.399 5.501
RESID 61 (H): H 8.824 8.824 8.525 0.299
RESID 62 (L): N 124.100 124.100 127.050 -2.950
RESID 62 (L): HA 5.630 5.630 5.044 0.586
RESID 62 (L): C 173.200 173.200 173.973 -0.773
RESID 62 (L): CA 55.000 55.000 53.441 1.559
RESID 62 (L): CB 47.000 47.000 44.959 2.041
RESID 62 (L): H 9.040 9.040 8.144 0.896
RESID 63 (L): N 124.200 124.200 128.401 -4.201
RESID 63 (L): HA 4.521 4.521 4.718 -0.197
RESID 63 (L): C 173.600 173.600 174.123 -0.523
RESID 63 (L): CA 52.800 52.800 53.379 -0.579
RESID 63 (L): CB 42.700 42.700 44.929 -2.229
RESID 63 (L): H 8.350 8.350 8.153 0.197
RESID 64 (L): N 128.100 128.100 127.944 0.156
RESID 64 (L): HA 5.200 5.200 4.851 0.349
RESID 64 (L): C 175.400 175.400 174.872 0.528
RESID 64 (L): CA 53.500 53.500 53.665 -0.165
RESID 64 (L): CB 44.700 44.700 44.295 0.405
RESID 64 (L): H 8.765 8.765 7.741 1.024
RESID 65 (L): N 125.700 125.700 124.992 0.708
RESID 65 (L): HA 5.110 5.110 4.785 0.325
RESID 65 (L): C 175.900 175.900 176.168 -0.268
RESID 65 (L): CA 53.100 53.100 53.633 -0.533
RESID 65 (L): CB 45.100 45.100 44.585 0.515
RESID 65 (L): H 9.023 9.023 8.589 0.434
RESID 66 (K): N 118.000 118.000 119.055 -1.055
RESID 66 (K): HA 4.777 4.777 4.444 0.333
RESID 66 (K): C 174.700 174.700 175.235 -0.535
RESID 66 (K): CA 54.700 54.700 55.460 -0.760
RESID 66 (K): CB 36.700 36.700 35.668 1.032
RESID 66 (K): H 8.175 8.175 8.584 -0.409
RESID 67 (N): N 115.900 115.900 118.595 -2.695
RESID 67 (N): HA 4.006 4.006 4.358 -0.352
RESID 67 (N): C 176.200 176.200 175.117 1.083
RESID 67 (N): CA 53.900 53.900 53.789 0.111
RESID 67 (N): CB 36.700 36.700 37.721 -1.021
RESID 67 (N): H 8.667 8.667 8.837 -0.170
RESID 68 (L): N 115.500 115.500 120.445 -4.945
RESID 68 (L): HA 4.020 4.020 4.422 -0.402
RESID 68 (L): C 177.700 177.700 177.025 0.675
RESID 68 (L): CA 56.400 56.400 55.914 0.486
RESID 68 (L): CB 43.700 43.700 41.184 2.516
RESID 68 (L): H 7.794 7.794 7.638 0.156
RESID 69 (R): N 122.400 122.400 124.745 -2.345
RESID 69 (R): HA 4.790 4.790 4.683 0.107
RESID 69 (R): C 175.100 175.100 175.115 -0.015
RESID 69 (R): CA 53.100 53.100 53.920 -0.820
RESID 69 (R): CB 30.500 30.500 29.105 1.395
RESID 69 (R): H 9.456 9.456 7.894 1.562
RESID 70 (P): HA 4.173 4.173 4.622 -0.449
RESID 70 (P): C 178.300 178.300 178.949 -0.649
RESID 70 (P): CA 66.000 66.000 65.084 0.916
RESID 70 (P): CB 31.600 31.600 32.061 -0.461
RESID 71 (Q): N 114.200 114.200 118.802 -4.602
RESID 71 (Q): HA 4.263 4.263 3.949 0.314
RESID 71 (Q): C 175.400 175.400 177.246 -1.846
RESID 71 (Q): CA 57.400 57.400 58.898 -1.498
RESID 71 (Q): CB 28.000 28.000 28.087 -0.087
RESID 71 (Q): H 8.810 8.810 8.354 0.456
RESID 72 (D): N 120.500 120.500 115.810 4.690
RESID 72 (D): HA 5.012 5.012 4.299 0.713
RESID 72 (D): C 175.300 175.300 176.799 -1.499
RESID 72 (D): CA 55.500 55.500 55.371 0.129
RESID 72 (D): CB 41.500 41.500 39.799 1.701
RESID 72 (D): H 8.354 8.354 8.433 -0.079
RESID 73 (S): N 114.500 114.500 116.555 -2.055
RESID 73 (S): HA 4.842 4.842 4.143 0.699
RESID 73 (S): C 175.400 175.400 173.384 2.016
RESID 73 (S): CA 60.900 60.900 59.910 0.990
RESID 73 (S): CB 64.000 64.000 63.172 0.828
RESID 73 (S): H 7.385 7.385 7.804 -0.419
RESID 74 (C): N 119.400 119.400 121.472 -2.072
RESID 74 (C): HA 4.984 4.984 4.612 0.372
RESID 74 (C): C 172.000 172.000 173.852 -1.852
RESID 74 (C): CA 57.100 57.100 57.508 -0.408
RESID 74 (C): CB 29.600 29.600 31.829 -2.229
RESID 74 (C): H 8.633 8.633 8.269 0.364
RESID 75 (R): N 122.700 122.700 120.294 2.406
RESID 75 (R): HA 4.264 4.264 4.402 -0.138
RESID 75 (R): C 175.700 175.700 175.588 0.112
RESID 75 (R): CA 56.100 56.100 54.130 1.970
RESID 75 (R): CB 30.300 30.300 31.128 -0.828
RESID 75 (R): H 7.987 7.987 8.388 -0.401
RESID 76 (V): N 132.600 132.600 122.711 9.889
RESID 76 (V): HA 4.650 4.650 4.168 0.482
RESID 76 (V): C 175.000 175.000 174.237 0.763
RESID 76 (V): CA 61.900 61.900 61.576 0.324
RESID 76 (V): CB 33.600 33.600 32.921 0.679
RESID 76 (V): H 9.191 9.191 8.137 1.054
RESID 77 (T): N 122.300 122.300 123.552 -1.252
RESID 77 (T): HA 4.980 4.980 4.679 0.301
RESID 77 (T): C 171.700 171.700 172.560 -0.860
RESID 77 (T): CA 61.600 61.600 61.542 0.058
RESID 77 (T): CB 72.300 72.300 70.738 1.562
RESID 77 (T): H 8.962 8.962 8.151 0.811
RESID 78 (F): N 127.400 127.400 128.861 -1.461
RESID 78 (F): HA 4.490 4.490 4.540 -0.050
RESID 78 (F): C 172.200 172.200 172.489 -0.289
RESID 78 (F): CA 56.800 56.800 55.957 0.843
RESID 78 (F): CB 40.400 40.400 41.802 -1.402
RESID 78 (F): H 8.905 8.905 8.433 0.472
RESID 79 (L): N 126.800 126.800 130.297 -3.497
RESID 79 (L): HA 4.814 4.814 4.741 0.073
RESID 79 (L): C 174.800 174.800 173.749 1.051
RESID 79 (L): CA 53.000 53.000 52.891 0.109
RESID 79 (L): CB 46.100 46.100 43.785 2.315
RESID 79 (L): H 7.906 7.906 7.955 -0.049
RESID 80 (A): N 122.500 122.500 128.597 -6.097
RESID 80 (A): HA 4.108 4.108 4.202 -0.094
RESID 80 (A): C 176.900 176.900 176.910 -0.010
RESID 80 (A): CA 51.600 51.600 49.741 1.859
RESID 80 (A): CB 19.800 19.800 18.587 1.213
RESID 80 (A): H 7.921 7.921 7.458 0.463
RESID 81 (G): N 115.800 115.800 113.105 2.695
RESID 81 (G): C 174.500 174.500 174.215 0.285
RESID 81 (G): CA 47.300 47.300 45.090 2.210
RESID 81 (G): H 8.849 8.849 7.937 0.912
RESID 82 (D): N 126.400 126.400 121.400 5.000
RESID 82 (D): HA 4.450 4.450 4.404 0.046
RESID 82 (D): C 175.700 175.700 175.121 0.579
RESID 82 (D): CA 54.200 54.200 55.460 -1.260
RESID 82 (D): CB 40.800 40.800 39.868 0.932
RESID 82 (D): H 8.657 8.657 8.538 0.119
RESID 83 (M): N 121.900 121.900 118.047 3.853
RESID 83 (M): HA 4.405 4.405 4.600 -0.195
RESID 83 (M): C 174.400 174.400 174.106 0.294
RESID 83 (M): CA 55.700 55.700 54.789 0.911
RESID 83 (M): CB 34.100 34.100 36.358 -2.258
RESID 83 (M): H 8.087 8.087 7.765 0.322
RESID 84 (V): N 121.700 121.700 122.880 -1.180
RESID 84 (V): HA 5.010 5.010 4.985 0.025
RESID 84 (V): C 174.500 174.500 174.963 -0.463
RESID 84 (V): CA 60.400 60.400 59.967 0.433
RESID 84 (V): CB 35.300 35.300 34.972 0.328
RESID 84 (V): H 8.113 8.113 8.369 -0.256
RESID 85 (T): N 122.800 122.800 121.094 1.706
RESID 85 (T): HA 4.361 4.361 4.744 -0.383
RESID 85 (T): C 170.800 170.800 173.106 -2.306
RESID 85 (T): CA 60.600 60.600 61.148 -0.548
RESID 85 (T): CB 69.300 69.300 70.560 -1.260
RESID 85 (T): H 8.728 8.728 8.479 0.249
RESID 86 (S): N 121.300 121.300 122.419 -1.119
RESID 86 (S): HA 5.853 5.853 5.132 0.721
RESID 86 (S): C 172.400 172.400 172.575 -0.175
RESID 86 (S): CA 56.900 56.900 57.234 -0.334
RESID 86 (S): CB 67.200 67.200 64.576 2.624
RESID 86 (S): H 8.229 8.229 8.501 -0.272
RESID 87 (A): N 124.800 124.800 126.333 -1.533
RESID 87 (A): HA 4.530 4.530 4.643 -0.113
RESID 87 (A): C 174.100 174.100 175.051 -0.951
RESID 87 (A): CA 51.700 51.700 51.476 0.224
RESID 87 (A): CB 22.500 22.500 21.613 0.886
RESID 87 (A): H 9.240 9.240 8.118 1.122
RESID 88 (F): N 116.500 116.500 117.802 -1.302
RESID 88 (F): HA 5.170 5.170 4.507 0.663
RESID 88 (F): C 174.700 174.700 174.896 -0.196
RESID 88 (F): CA 58.500 58.500 58.371 0.129
RESID 88 (F): CB 41.800 41.800 40.468 1.331
RESID 88 (F): H 8.878 8.878 8.435 0.443
RESID 89 (L): N 124.700 124.700 120.526 4.174
RESID 89 (L): HA 5.449 5.449 4.941 0.508
RESID 89 (L): C 176.100 176.100 176.087 0.013
RESID 89 (L): CA 53.700 53.700 53.975 -0.275
RESID 89 (L): CB 44.600 44.600 46.146 -1.546
RESID 89 (L): H 9.306 9.306 8.489 0.818
RESID 90 (T): N 124.000 124.000 118.520 5.480
RESID 90 (T): HA 4.053 4.053 4.744 -0.691
RESID 90 (T): C 172.300 172.300 173.128 -0.828
RESID 90 (T): CA 61.900 61.900 61.082 0.818
RESID 90 (T): CB 70.700 70.700 70.422 0.277
RESID 90 (T): H 8.993 8.993 8.570 0.423
RESID 91 (V): N 126.500 126.500 125.358 1.142
RESID 91 (V): HA 4.500 4.500 5.054 -0.554
RESID 91 (V): C 175.300 175.300 175.599 -0.299
RESID 91 (V): CA 60.200 60.200 60.533 -0.333
RESID 91 (V): CB 42.500 42.500 34.956 7.543
RESID 91 (V): H 8.553 8.553 8.653 -0.100
RESID 92 (R): N 127.000 127.000 127.578 -0.578
RESID 92 (R): HA 4.440 4.440 4.828 -0.388
RESID 92 (R): C 175.800 175.800 174.719 1.081
RESID 92 (R): CA 54.900 54.900 53.910 0.990
RESID 92 (R): CB 31.900 31.900 32.475 -0.575
RESID 92 (R): H 8.712 8.712 8.227 0.485
RESID 93 (G): N 110.400 110.400 108.842 1.558
RESID 93 (G): C 173.600 173.600 173.539 0.061
RESID 93 (G): CA 44.900 44.900 45.108 -0.208
RESID 93 (G): H 8.665 8.665 8.371 0.294
RESID 95 (L): HA 3.998 3.998 4.334 -0.336
RESID 95 (L): C 176.600 176.600 177.133 -0.533
RESID 95 (L): CA 53.500 53.500 54.550 -1.050
RESID 95 (L): CB 44.000 44.000 42.777 1.223
RESID 96 (E): N 121.300 121.300 119.159 2.141
RESID 96 (E): HA 4.263 4.263 4.256 0.007
RESID 96 (E): C 176.700 176.700 176.227 0.473
RESID 96 (E): CA 57.900 57.900 56.155 1.745
RESID 96 (E): CB 29.800 29.800 30.096 -0.296
RESID 96 (E): H 8.040 8.040 8.002 0.038
RESID 97 (H): N 119.900 119.900 121.937 -2.037
RESID 97 (H): HA 4.033 4.033 4.552 -0.519
RESID 97 (H): C 175.300 175.300 175.229 0.071
RESID 97 (H): CA 56.700 56.700 57.660 -0.960
RESID 97 (H): CB 31.100 31.100 30.693 0.407
RESID 97 (H): H 8.127 8.127 8.643 -0.516
N HA C CA CB H
RESID 3 (K): 0.331 -0.202 1.543 0.500 -1.619 0.475
RESID 4 (N): 1.509 -1.045 0.421 -0.270 -1.591 -0.001
RESID 5 (T): -5.461 -0.110 -1.158 -1.187 0.532 0.635
RESID 6 (V): -6.609 0.254 -3.312 -1.871 -0.776 -0.301
RESID 7 (V): 2.370 -0.279 1.339 0.946 -0.844 0.461
RESID 8 (R): -0.777 -0.026 -0.181 0.900 -0.419 0.156
RESID 9 (G): 0.671 ----- -0.922 0.008 ----- 0.267
RESID 10 (L): -3.986 -0.020 0.105 0.073 0.515 -0.373
RESID 11 (E): 2.619 0.156 -0.004 -0.693 0.180 0.089
RESID 12 (N): -1.007 0.199 0.775 -0.266 -0.586 0.301
RESID 13 (V): -3.750 0.000 0.367 0.477 0.851 0.486
RESID 14 (E): 1.053 0.131 -0.321 -0.099 -1.830 -0.074
RESID 15 (A): 0.808 0.112 0.082 -2.034 1.925 0.416
RESID 16 (L): -0.881 0.385 -0.470 -1.240 0.967 0.102
RESID 17 (E): 1.058 0.159 -0.976 -0.303 -0.483 -0.190
RESID 18 (G): 3.516 ----- 0.635 -0.707 ----- 1.641
RESID 19 (G): 9.207 ----- -1.443 0.050 ----- 1.101
RESID 20 (E): -5.115 0.914 0.744 -1.127 1.658 -0.501
RESID 21 (A): -4.803 -0.003 -0.983 -0.517 3.486 0.730
RESID 22 (L): 7.098 -0.253 -0.476 -0.473 0.303 -0.135
RESID 23 (F): 3.595 0.578 -1.940 -0.065 1.081 0.953
RESID 24 (E): -3.840 0.377 -0.464 -0.343 2.172 -0.184
RESID 25 (C): -3.565 0.123 -0.653 -0.305 1.965 0.805
RESID 26 (Q): -1.892 0.121 0.019 -0.669 0.358 0.523
RESID 27 (L): 8.748 0.215 0.717 -0.474 -0.083 1.324
RESID 28 (S): -4.275 -0.475 3.568 1.935 -0.179 0.574
RESID 29 (Q): -2.479 0.532 -0.891 -1.898 -2.046 0.134
RESID 30 (P): ----- -0.529 ----- -0.108 0.180 -----
RESID 31 (E): 4.703 0.058 -0.553 0.899 1.614 0.024
RESID 32 (V): -7.536 0.282 0.012 -2.119 -0.043 -0.177
RESID 33 (A): -5.120 0.553 1.128 1.162 2.795 0.462
RESID 34 (A): 1.271 -0.239 1.666 -0.283 -0.786 0.466
RESID 35 (H): ----- -0.771 ----- 1.199 -1.131 -----
RESID 36 (T): 1.382 -0.523 -3.043 0.934 1.757 0.122
RESID 37 (W): -4.692 0.125 1.925 0.478 1.010 -0.239
RESID 38 (L): -7.478 -0.261 -0.037 -0.091 3.132 1.568
RESID 39 (L): -2.821 0.148 1.219 -0.478 -1.407 0.144
RESID 40 (D): 6.152 -0.287 -2.399 2.492 -1.371 1.571
RESID 41 (D): 4.910 -0.038 ----- ----- ----- -1.272
RESID 42 (E): 3.806 0.234 -0.259 -0.168 -0.683 0.026
RESID 43 (P): ----- 0.702 ----- -0.180 -0.242 -----
RESID 44 (V): -1.681 0.229 -0.521 -0.753 2.493 0.332
RESID 45 (R): -2.157 0.438 -1.102 -3.064 0.247 0.265
RESID 46 (T): 6.649 0.290 0.499 0.086 1.367 0.727
RESID 47 (S): 5.447 -0.038 -0.442 1.084 0.837 1.276
RESID 48 (E): -0.944 0.146 -0.151 0.529 -0.054 0.394
RESID 49 (N): -2.836 0.377 -0.109 -0.535 2.134 0.119
RESID 50 (A): 5.146 0.807 -0.135 -0.118 1.058 -0.113
RESID 51 (E): -1.346 0.100 -0.086 -0.717 -0.282 0.911
RESID 52 (V): 0.300 0.566 0.137 -0.396 1.099 -0.394
RESID 53 (V): 4.931 0.123 0.596 -0.167 2.015 0.797
RESID 54 (F): -3.433 0.437 -2.156 -0.772 -0.712 -0.633
RESID 55 (F): -2.276 0.262 1.905 -0.881 1.605 1.005
RESID 56 (E): 1.844 0.013 1.575 -1.835 -0.588 0.531
RESID 57 (N): -3.859 -0.051 -1.555 0.921 0.859 0.462
RESID 58 (G): 0.383 ----- ----- -0.552 ----- -1.276
RESID 59 (L): -0.903 -0.019 -0.179 0.395 0.542 -0.065
RESID 60 (R): 0.639 0.277 -0.471 0.187 0.363 -0.302
RESID 61 (H): 3.430 0.056 0.030 1.988 5.501 0.299
RESID 62 (L): -2.950 0.586 -0.773 1.559 2.041 0.896
RESID 63 (L): -4.201 -0.197 -0.523 -0.579 -2.229 0.197
RESID 64 (L): 0.156 0.349 0.528 -0.165 0.405 1.024
RESID 65 (L): 0.708 0.325 -0.268 -0.533 0.515 0.434
RESID 66 (K): -1.055 0.333 -0.535 -0.760 1.032 -0.409
RESID 67 (N): -2.695 -0.352 1.083 0.111 -1.021 -0.170
RESID 68 (L): -4.945 -0.402 0.675 0.486 2.516 0.156
RESID 69 (R): -2.345 0.107 -0.015 -0.820 1.395 1.562
RESID 70 (P): ----- -0.449 -0.649 0.916 -0.461 -----
RESID 71 (Q): -4.602 0.314 -1.846 -1.498 -0.087 0.456
RESID 72 (D): 4.690 0.713 -1.499 0.129 1.701 -0.079
RESID 73 (S): -2.055 0.699 2.016 0.990 0.828 -0.419
RESID 74 (C): -2.072 0.372 -1.852 -0.408 -2.229 0.364
RESID 75 (R): 2.406 -0.138 0.112 1.970 -0.828 -0.401
RESID 76 (V): 9.889 0.482 0.763 0.324 0.679 1.054
RESID 77 (T): -1.252 0.301 -0.860 0.058 1.562 0.811
RESID 78 (F): -1.461 -0.050 -0.289 0.843 -1.402 0.472
RESID 79 (L): -3.497 0.073 1.051 0.109 2.315 -0.049
RESID 80 (A): -6.097 -0.094 -0.010 1.859 1.213 0.463
RESID 81 (G): 2.695 ----- 0.285 2.210 ----- 0.912
RESID 82 (D): 5.000 0.046 0.579 -1.260 0.932 0.119
RESID 83 (M): 3.853 -0.195 0.294 0.911 -2.258 0.322
RESID 84 (V): -1.180 0.025 -0.463 0.433 0.328 -0.256
RESID 85 (T): 1.706 -0.383 -2.306 -0.548 -1.260 0.249
RESID 86 (S): -1.119 0.721 -0.175 -0.334 2.624 -0.272
RESID 87 (A): -1.533 -0.113 -0.951 0.224 0.886 1.122
RESID 88 (F): -1.302 0.663 -0.196 0.129 1.331 0.443
RESID 89 (L): 4.174 0.508 0.013 -0.275 -1.546 0.818
RESID 90 (T): 5.480 -0.691 -0.828 0.818 0.277 0.423
RESID 91 (V): 1.142 -0.554 -0.299 -0.333 7.543 -0.100
RESID 92 (R): -0.578 -0.388 1.081 0.990 -0.575 0.485
RESID 93 (G): 1.558 ----- 0.061 -0.208 ----- 0.294
RESID 95 (L): ----- -0.336 -0.533 -1.050 1.223 -----
RESID 96 (E): 2.141 0.007 0.473 1.745 -0.296 0.038
RESID 97 (H): -2.037 -0.519 0.071 -0.960 0.407 -0.516
DATA CS_STAT_INFO N RMS: 3.843 ppm Count: 90 Average Difference: 0.001 +/- 3.864 ppm
DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 101 Average Difference: -0.093 +/- 0.377 ppm
DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 90 Average Difference: 0.118 +/- 1.125 ppm
DATA CS_STAT_INFO CA RMS: 1.002 ppm Count: 94 Average Difference: 0.032 +/- 1.007 ppm
DATA CS_STAT_INFO CB RMS: 1.691 ppm Count: 88 Average Difference: -0.515 +/- 1.620 ppm
DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 90 Average Difference: -0.304 +/- 0.570 ppm
############################################################################
For conformer 19:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 126.272 -0.172
RESID 2 (A): HA 4.374 4.374 4.443 -0.069
RESID 2 (A): C 177.500 177.500 176.373 1.127
RESID 2 (A): CA 52.400 52.400 52.608 -0.207
RESID 2 (A): CB 19.200 19.200 20.326 -1.126
RESID 2 (A): H 8.204 8.204 8.448 -0.244
RESID 3 (K): N 121.500 121.500 120.323 1.177
RESID 3 (K): HA 4.250 4.250 4.465 -0.215
RESID 3 (K): C 176.100 176.100 173.679 2.421
RESID 3 (K): CA 56.200 56.200 56.385 -0.185
RESID 3 (K): CB 32.800 32.800 34.107 -1.307
RESID 3 (K): H 8.364 8.364 7.938 0.426
RESID 4 (N): N 122.700 122.700 122.508 0.192
RESID 4 (N): HA 4.554 4.554 5.577 -1.023
RESID 4 (N): C 174.600 174.600 174.571 0.029
RESID 4 (N): CA 51.900 51.900 52.317 -0.417
RESID 4 (N): CB 38.300 38.300 41.322 -3.022
RESID 4 (N): H 8.534 8.534 8.350 0.184
RESID 5 (T): N 113.900 113.900 119.226 -5.326
RESID 5 (T): HA 4.463 4.463 4.475 -0.012
RESID 5 (T): C 172.200 172.200 173.517 -1.317
RESID 5 (T): CA 60.400 60.400 61.792 -1.392
RESID 5 (T): CB 72.700 72.700 71.019 1.681
RESID 5 (T): H 8.886 8.886 8.219 0.667
RESID 6 (V): N 121.100 121.100 129.046 -7.946
RESID 6 (V): HA 3.980 3.980 3.884 0.096
RESID 6 (V): C 172.200 172.200 175.139 -2.939
RESID 6 (V): CA 62.500 62.500 62.842 -0.342
RESID 6 (V): CB 31.400 31.400 32.190 -0.790
RESID 6 (V): H 8.428 8.428 8.685 -0.258
RESID 7 (V): N 129.400 129.400 128.518 0.882
RESID 7 (V): HA 3.980 3.980 4.270 -0.290
RESID 7 (V): C 176.500 176.500 175.619 0.881
RESID 7 (V): CA 64.400 64.400 64.087 0.313
RESID 7 (V): CB 32.300 32.300 32.587 -0.287
RESID 7 (V): H 8.860 8.860 9.070 -0.210
RESID 8 (R): N 120.500 120.500 120.087 0.413
RESID 8 (R): HA 4.558 4.558 4.500 0.058
RESID 8 (R): C 174.800 174.800 174.882 -0.082
RESID 8 (R): CA 56.300 56.300 55.149 1.151
RESID 8 (R): CB 32.500 32.500 32.965 -0.465
RESID 8 (R): H 7.724 7.724 7.755 -0.031
RESID 9 (G): N 112.800 112.800 110.843 1.957
RESID 9 (G): C 173.300 173.300 173.350 -0.050
RESID 9 (G): CA 43.800 43.800 43.530 0.270
RESID 9 (G): H 8.727 8.727 8.374 0.353
RESID 10 (L): N 115.400 115.400 119.655 -4.255
RESID 10 (L): HA 4.460 4.460 4.552 -0.092
RESID 10 (L): C 177.000 177.000 176.710 0.290
RESID 10 (L): CA 55.100 55.100 55.452 -0.352
RESID 10 (L): CB 43.500 43.500 42.770 0.730
RESID 10 (L): H 7.851 7.851 8.374 -0.523
RESID 11 (E): N 120.400 120.400 119.924 0.476
RESID 11 (E): HA 4.726 4.726 4.558 0.168
RESID 11 (E): C 175.100 175.100 174.865 0.235
RESID 11 (E): CA 54.200 54.200 54.385 -0.184
RESID 11 (E): CB 32.700 32.700 32.040 0.660
RESID 11 (E): H 8.507 8.507 8.447 0.060
RESID 12 (N): N 118.600 118.600 117.887 0.713
RESID 12 (N): HA 5.113 5.113 4.919 0.194
RESID 12 (N): C 176.100 176.100 175.490 0.610
RESID 12 (N): CA 53.800 53.800 53.441 0.359
RESID 12 (N): CB 38.700 38.700 38.787 -0.087
RESID 12 (N): H 8.770 8.770 8.449 0.321
RESID 13 (V): N 120.300 120.300 121.245 -0.945
RESID 13 (V): HA 4.253 4.253 4.264 -0.011
RESID 13 (V): C 174.200 174.200 174.323 -0.123
RESID 13 (V): CA 62.200 62.200 61.837 0.363
RESID 13 (V): CB 36.200 36.200 35.646 0.554
RESID 13 (V): H 8.583 8.583 8.068 0.515
RESID 14 (E): N 128.100 128.100 127.564 0.536
RESID 14 (E): HA 5.250 5.250 5.033 0.217
RESID 14 (E): C 174.700 174.700 174.881 -0.181
RESID 14 (E): CA 54.900 54.900 55.180 -0.280
RESID 14 (E): CB 30.700 30.700 32.104 -1.404
RESID 14 (E): H 8.545 8.545 8.577 -0.032
RESID 15 (A): N 128.800 128.800 129.935 -1.135
RESID 15 (A): HA 4.760 4.760 4.789 -0.029
RESID 15 (A): C 175.100 175.100 175.562 -0.462
RESID 15 (A): CA 49.700 49.700 51.622 -1.922
RESID 15 (A): CB 23.500 23.500 21.885 1.615
RESID 15 (A): H 9.050 9.050 8.442 0.608
RESID 16 (L): N 121.300 121.300 122.412 -1.112
RESID 16 (L): HA 4.710 4.710 4.647 0.063
RESID 16 (L): C 176.600 176.600 177.626 -1.026
RESID 16 (L): CA 53.300 53.300 54.786 -1.486
RESID 16 (L): CB 44.000 44.000 42.854 1.146
RESID 16 (L): H 8.530 8.530 8.573 -0.043
RESID 17 (E): N 121.300 121.300 121.254 0.046
RESID 17 (E): HA 4.260 4.260 4.070 0.190
RESID 17 (E): C 176.700 176.700 177.901 -1.201
RESID 17 (E): CA 57.900 57.900 57.694 0.206
RESID 17 (E): CB 29.800 29.800 30.099 -0.300
RESID 17 (E): H 8.040 8.040 8.674 -0.634
RESID 18 (G): N 116.500 116.500 114.141 2.359
RESID 18 (G): C 174.900 174.900 173.793 1.107
RESID 18 (G): CA 44.900 44.900 45.109 -0.209
RESID 18 (G): H 9.925 9.925 8.616 1.309
RESID 19 (G): N 116.500 116.500 106.760 9.740
RESID 19 (G): C 171.000 171.000 172.501 -1.501
RESID 19 (G): CA 43.600 43.600 43.908 -0.308
RESID 19 (G): H 8.669 8.669 7.601 1.068
RESID 20 (E): N 113.700 113.700 116.475 -2.775
RESID 20 (E): HA 5.336 5.336 5.031 0.305
RESID 20 (E): C 175.600 175.600 174.629 0.971
RESID 20 (E): CA 53.500 53.500 54.500 -1.000
RESID 20 (E): CB 33.600 33.600 33.072 0.528
RESID 20 (E): H 7.760 7.760 8.445 -0.685
RESID 21 (A): N 120.400 120.400 121.619 -1.219
RESID 21 (A): HA 4.491 4.491 4.744 -0.253
RESID 21 (A): C 173.400 173.400 175.314 -1.914
RESID 21 (A): CA 51.100 51.100 51.568 -0.468
RESID 21 (A): CB 25.000 25.000 21.950 3.050
RESID 21 (A): H 8.846 8.846 8.171 0.675
RESID 22 (L): N 123.800 123.800 121.351 2.449
RESID 22 (L): HA 5.236 5.236 5.122 0.114
RESID 22 (L): C 175.000 175.000 175.951 -0.951
RESID 22 (L): CA 53.800 53.800 53.730 0.070
RESID 22 (L): CB 45.000 45.000 44.111 0.889
RESID 22 (L): H 7.974 7.974 8.274 -0.300
RESID 23 (F): N 124.700 124.700 124.043 0.657
RESID 23 (F): HA 5.430 5.430 4.919 0.511
RESID 23 (F): C 173.200 173.200 175.346 -2.146
RESID 23 (F): CA 57.400 57.400 57.099 0.301
RESID 23 (F): CB 42.600 42.600 40.910 1.690
RESID 23 (F): H 9.272 9.272 8.350 0.922
RESID 24 (E): N 121.500 121.500 125.218 -3.718
RESID 24 (E): HA 5.780 5.780 5.265 0.515
RESID 24 (E): C 175.400 175.400 176.274 -0.874
RESID 24 (E): CA 54.800 54.800 55.924 -1.124
RESID 24 (E): CB 34.300 34.300 31.265 3.035
RESID 24 (E): H 8.612 8.612 8.829 -0.217
RESID 25 (C): N 119.800 119.800 123.668 -3.868
RESID 25 (C): HA 5.035 5.035 4.820 0.215
RESID 25 (C): C 172.400 172.400 173.297 -0.897
RESID 25 (C): CA 55.700 55.700 57.772 -2.072
RESID 25 (C): CB 30.900 30.900 31.717 -0.817
RESID 25 (C): H 9.201 9.201 8.713 0.488
RESID 26 (Q): N 121.800 121.800 122.339 -0.539
RESID 26 (Q): HA 5.418 5.418 5.182 0.236
RESID 26 (Q): C 174.700 174.700 174.585 0.115
RESID 26 (Q): CA 54.000 54.000 54.626 -0.626
RESID 26 (Q): CB 32.300 32.300 31.539 0.761
RESID 26 (Q): H 8.705 8.705 8.449 0.256
RESID 27 (L): N 127.800 127.800 121.429 6.371
RESID 27 (L): HA 5.200 5.200 5.223 -0.023
RESID 27 (L): C 176.300 176.300 175.251 1.049
RESID 27 (L): CA 53.100 53.100 52.555 0.545
RESID 27 (L): CB 43.900 43.900 44.882 -0.982
RESID 27 (L): H 9.326 9.326 8.155 1.171
RESID 28 (S): N 113.100 113.100 117.050 -3.950
RESID 28 (S): HA 4.276 4.276 4.704 -0.428
RESID 28 (S): C 176.300 176.300 173.088 3.212
RESID 28 (S): CA 60.100 60.100 57.461 2.639
RESID 28 (S): CB 63.500 63.500 62.728 0.772
RESID 28 (S): H 8.834 8.834 8.117 0.717
RESID 29 (Q): N 121.400 121.400 123.870 -2.470
RESID 29 (Q): HA 5.403 5.403 4.817 0.586
RESID 29 (Q): C 172.800 172.800 173.521 -0.721
RESID 29 (Q): CA 52.300 52.300 54.627 -2.327
RESID 29 (Q): CB 29.100 29.100 28.123 0.977
RESID 29 (Q): H 8.671 8.671 8.035 0.636
RESID 30 (P): HA 3.870 3.870 4.404 -0.534
RESID 30 (P): CA 63.600 63.600 63.851 -0.251
RESID 30 (P): CB 32.400 32.400 32.350 0.050
RESID 31 (E): N 121.500 121.500 118.754 2.746
RESID 31 (E): HA 4.456 4.456 4.592 -0.136
RESID 31 (E): C 174.000 174.000 174.987 -0.987
RESID 31 (E): CA 55.600 55.600 55.464 0.136
RESID 31 (E): CB 32.400 32.400 31.905 0.495
RESID 31 (E): H 7.745 7.745 7.880 -0.135
RESID 32 (V): N 114.400 114.400 120.438 -6.038
RESID 32 (V): HA 4.092 4.092 4.248 -0.156
RESID 32 (V): C 175.700 175.700 174.431 1.269
RESID 32 (V): CA 60.100 60.100 62.777 -2.677
RESID 32 (V): CB 32.400 32.400 32.392 0.007
RESID 32 (V): H 8.135 8.135 8.288 -0.153
RESID 33 (A): N 125.700 125.700 131.707 -6.007
RESID 33 (A): HA 4.850 4.850 4.661 0.189
RESID 33 (A): C 177.800 177.800 176.650 1.150
RESID 33 (A): CA 53.700 53.700 52.815 0.885
RESID 33 (A): CB 22.300 22.300 19.478 2.822
RESID 33 (A): H 8.727 8.727 8.748 -0.021
RESID 34 (A): N 123.100 123.100 122.607 0.493
RESID 34 (A): HA 4.260 4.260 4.430 -0.170
RESID 34 (A): C 176.500 176.500 175.929 0.571
RESID 34 (A): CA 51.900 51.900 51.783 0.117
RESID 34 (A): CB 19.300 19.300 20.267 -0.967
RESID 34 (A): H 8.244 8.244 7.776 0.468
RESID 35 (H): HA 4.560 4.560 4.896 -0.336
RESID 35 (H): CA 55.700 55.700 55.269 0.431
RESID 35 (H): CB 32.000 32.000 31.078 0.922
RESID 36 (T): N 117.700 117.700 118.993 -1.293
RESID 36 (T): HA 4.221 4.221 4.609 -0.388
RESID 36 (T): C 170.500 170.500 173.744 -3.244
RESID 36 (T): CA 62.000 62.000 61.914 0.086
RESID 36 (T): CB 72.600 72.600 68.932 3.668
RESID 36 (T): H 8.244 8.244 8.388 -0.144
RESID 37 (W): N 124.900 124.900 129.708 -4.808
RESID 37 (W): HA 5.465 5.465 5.124 0.341
RESID 37 (W): C 176.000 176.000 174.754 1.246
RESID 37 (W): CA 55.700 55.700 56.698 -0.998
RESID 37 (W): CB 31.500 31.500 29.652 1.848
RESID 37 (W): H 8.729 8.729 9.059 -0.330
RESID 38 (L): N 120.900 120.900 123.945 -3.045
RESID 38 (L): HA 4.420 4.420 4.769 -0.349
RESID 38 (L): C 176.000 176.000 176.155 -0.155
RESID 38 (L): CA 54.000 54.000 53.862 0.138
RESID 38 (L): CB 45.800 45.800 43.126 2.674
RESID 38 (L): H 9.631 9.631 7.950 1.681
RESID 39 (L): N 120.200 120.200 122.438 -2.238
RESID 39 (L): HA 4.960 4.960 4.731 0.229
RESID 39 (L): C 178.000 178.000 177.193 0.807
RESID 39 (L): CA 53.400 53.400 54.437 -1.037
RESID 39 (L): CB 39.600 39.600 42.084 -2.484
RESID 39 (L): H 8.465 8.465 8.459 0.006
RESID 40 (D): N 126.400 126.400 119.857 6.543
RESID 40 (D): HA 4.190 4.190 4.490 -0.300
RESID 40 (D): C 175.200 175.200 177.493 -2.293
RESID 40 (D): CA 57.100 57.100 55.493 1.607
RESID 40 (D): CB 39.400 39.400 41.560 -2.160
RESID 40 (D): H 9.825 9.825 8.217 1.608
RESID 41 (D): N 125.700 125.700 118.155 7.545
RESID 41 (D): HA 4.480 4.480 4.479 0.001
RESID 41 (D): H 7.359 7.359 8.685 -1.326
RESID 42 (E): N 122.700 122.700 119.222 3.478
RESID 42 (E): HA 4.939 4.939 4.695 0.244
RESID 42 (E): C 173.900 173.900 174.069 -0.169
RESID 42 (E): CA 52.900 52.900 52.982 -0.082
RESID 42 (E): CB 31.300 31.300 31.599 -0.299
RESID 42 (E): H 8.107 8.107 8.129 -0.022
RESID 43 (P): HA 5.000 5.000 4.341 0.659
RESID 43 (P): CA 62.700 62.700 62.694 0.006
RESID 43 (P): CB 32.000 32.000 32.264 -0.264
RESID 44 (V): N 122.800 122.800 125.612 -2.812
RESID 44 (V): HA 4.161 4.161 4.147 0.014
RESID 44 (V): C 173.700 173.700 174.509 -0.809
RESID 44 (V): CA 61.300 61.300 61.020 0.280
RESID 44 (V): CB 33.600 33.600 30.495 3.105
RESID 44 (V): H 8.416 8.416 8.238 0.178
RESID 45 (R): N 124.800 124.800 126.791 -1.991
RESID 45 (R): HA 4.884 4.884 4.399 0.485
RESID 45 (R): C 174.200 174.200 175.490 -1.290
RESID 45 (R): CA 54.000 54.000 56.840 -2.840
RESID 45 (R): CB 31.500 31.500 31.943 -0.443
RESID 45 (R): H 8.141 8.141 7.912 0.229
RESID 46 (T): N 118.400 118.400 112.666 5.734
RESID 46 (T): HA 4.230 4.230 4.040 0.190
RESID 46 (T): C 174.400 174.400 173.733 0.667
RESID 46 (T): CA 64.200 64.200 63.843 0.357
RESID 46 (T): CB 69.200 69.200 67.848 1.352
RESID 46 (T): H 8.621 8.621 7.997 0.624
RESID 47 (S): N 121.800 121.800 114.519 7.281
RESID 47 (S): HA 4.753 4.753 4.628 0.125
RESID 47 (S): C 174.800 174.800 175.180 -0.380
RESID 47 (S): CA 58.300 58.300 57.352 0.948
RESID 47 (S): CB 64.600 64.600 63.977 0.623
RESID 47 (S): H 9.390 9.390 8.109 1.281
RESID 48 (E): N 119.900 119.900 120.354 -0.454
RESID 48 (E): HA 4.090 4.090 4.071 0.019
RESID 48 (E): C 176.800 176.800 177.274 -0.474
RESID 48 (E): CA 59.700 59.700 59.404 0.296
RESID 48 (E): CB 29.100 29.100 29.579 -0.479
RESID 48 (E): H 9.136 9.136 8.791 0.345
RESID 49 (N): N 113.000 113.000 116.181 -3.181
RESID 49 (N): HA 4.890 4.890 4.552 0.338
RESID 49 (N): C 173.800 173.800 173.735 0.065
RESID 49 (N): CA 52.700 52.700 53.686 -0.986
RESID 49 (N): CB 39.600 39.600 37.880 1.720
RESID 49 (N): H 8.223 8.223 8.208 0.015
RESID 50 (A): N 123.500 123.500 117.361 6.139
RESID 50 (A): HA 5.385 5.385 4.643 0.742
RESID 50 (A): C 175.000 175.000 175.035 -0.035
RESID 50 (A): CA 52.000 52.000 52.040 -0.040
RESID 50 (A): CB 21.700 21.700 21.009 0.691
RESID 50 (A): H 7.446 7.446 7.509 -0.063
RESID 51 (E): N 122.200 122.200 122.830 -0.630
RESID 51 (E): HA 4.630 4.630 4.665 -0.035
RESID 51 (E): C 174.000 174.000 174.113 -0.113
RESID 51 (E): CA 55.300 55.300 56.209 -0.909
RESID 51 (E): CB 33.100 33.100 33.700 -0.600
RESID 51 (E): H 9.148 9.148 8.120 1.028
RESID 52 (V): N 124.100 124.100 123.525 0.575
RESID 52 (V): HA 4.560 4.560 4.254 0.306
RESID 52 (V): C 176.000 176.000 175.569 0.431
RESID 52 (V): CA 61.400 61.400 60.734 0.666
RESID 52 (V): CB 33.300 33.300 32.016 1.284
RESID 52 (V): H 7.990 7.990 8.422 -0.432
RESID 53 (V): N 123.600 123.600 121.153 2.447
RESID 53 (V): HA 4.560 4.560 4.303 0.257
RESID 53 (V): C 174.700 174.700 173.197 1.503
RESID 53 (V): CA 60.300 60.300 60.591 -0.291
RESID 53 (V): CB 36.800 36.800 34.843 1.957
RESID 53 (V): H 8.972 8.972 8.174 0.798
RESID 54 (F): N 119.000 119.000 119.352 -0.352
RESID 54 (F): HA 5.238 5.238 4.758 0.480
RESID 54 (F): C 173.200 173.200 172.916 0.284
RESID 54 (F): CA 55.900 55.900 56.051 -0.151
RESID 54 (F): CB 40.900 40.900 41.870 -0.970
RESID 54 (F): H 7.507 7.507 7.348 0.159
RESID 55 (F): N 117.400 117.400 119.490 -2.090
RESID 55 (F): HA 5.008 5.008 4.791 0.217
RESID 55 (F): C 176.600 176.600 175.546 1.054
RESID 55 (F): CA 56.800 56.800 56.054 0.746
RESID 55 (F): CB 43.800 43.800 41.398 2.402
RESID 55 (F): H 9.279 9.279 7.885 1.394
RESID 56 (E): N 120.300 120.300 117.320 2.980
RESID 56 (E): HA 3.959 3.959 3.933 0.026
RESID 56 (E): C 177.300 177.300 176.048 1.252
RESID 56 (E): CA 56.000 56.000 57.403 -1.403
RESID 56 (E): CB 27.400 27.400 27.937 -0.537
RESID 56 (E): H 9.731 9.731 9.107 0.624
RESID 57 (N): N 111.600 111.600 113.290 -1.690
RESID 57 (N): HA 4.296 4.296 4.552 -0.256
RESID 57 (N): C 173.300 173.300 175.161 -1.861
RESID 57 (N): CA 54.300 54.300 53.741 0.559
RESID 57 (N): CB 37.600 37.600 37.631 -0.031
RESID 57 (N): H 9.146 9.146 8.860 0.286
RESID 58 (G): N 103.500 103.500 102.160 1.340
RESID 58 (G): CA 45.000 45.000 44.975 0.025
RESID 58 (G): H 7.356 7.356 8.141 -0.785
RESID 59 (L): N 119.800 119.800 120.668 -0.868
RESID 59 (L): HA 4.299 4.299 4.117 0.182
RESID 59 (L): C 175.600 175.600 175.595 0.005
RESID 59 (L): CA 56.600 56.600 56.220 0.380
RESID 59 (L): CB 43.500 43.500 42.980 0.520
RESID 59 (L): H 7.341 7.341 7.247 0.094
RESID 60 (R): N 116.700 116.700 117.698 -0.998
RESID 60 (R): HA 5.211 5.211 4.886 0.325
RESID 60 (R): C 173.700 173.700 174.076 -0.376
RESID 60 (R): CA 54.800 54.800 54.719 0.081
RESID 60 (R): CB 33.900 33.900 31.191 2.709
RESID 60 (R): H 7.188 7.188 7.083 0.105
RESID 61 (H): N 126.500 126.500 124.743 1.757
RESID 61 (H): HA 4.840 4.840 4.647 0.193
RESID 61 (H): C 173.600 173.600 173.960 -0.360
RESID 61 (H): CA 56.800 56.800 56.836 -0.035
RESID 61 (H): CB 35.900 35.900 31.316 4.584
RESID 61 (H): H 8.824 8.824 8.102 0.722
RESID 62 (L): N 124.100 124.100 123.075 1.025
RESID 62 (L): HA 5.630 5.630 5.211 0.419
RESID 62 (L): C 173.200 173.200 175.114 -1.914
RESID 62 (L): CA 55.000 55.000 53.907 1.093
RESID 62 (L): CB 47.000 47.000 45.749 1.251
RESID 62 (L): H 9.040 9.040 8.417 0.623
RESID 63 (L): N 124.200 124.200 123.130 1.070
RESID 63 (L): HA 4.521 4.521 4.712 -0.191
RESID 63 (L): C 173.600 173.600 174.420 -0.820
RESID 63 (L): CA 52.800 52.800 54.069 -1.269
RESID 63 (L): CB 42.700 42.700 44.760 -2.060
RESID 63 (L): H 8.350 8.350 8.289 0.061
RESID 64 (L): N 128.100 128.100 128.091 0.009
RESID 64 (L): HA 5.200 5.200 5.173 0.027
RESID 64 (L): C 175.400 175.400 175.995 -0.595
RESID 64 (L): CA 53.500 53.500 53.935 -0.436
RESID 64 (L): CB 44.700 44.700 43.017 1.683
RESID 64 (L): H 8.765 8.765 7.845 0.920
RESID 65 (L): N 125.700 125.700 123.065 2.635
RESID 65 (L): HA 5.110 5.110 4.809 0.301
RESID 65 (L): C 175.900 175.900 176.700 -0.800
RESID 65 (L): CA 53.100 53.100 53.993 -0.893
RESID 65 (L): CB 45.100 45.100 44.035 1.065
RESID 65 (L): H 9.023 9.023 8.001 1.022
RESID 66 (K): N 118.000 118.000 118.598 -0.598
RESID 66 (K): HA 4.777 4.777 4.536 0.241
RESID 66 (K): C 174.700 174.700 175.301 -0.601
RESID 66 (K): CA 54.700 54.700 55.340 -0.640
RESID 66 (K): CB 36.700 36.700 36.079 0.621
RESID 66 (K): H 8.175 8.175 8.637 -0.462
RESID 67 (N): N 115.900 115.900 117.007 -1.107
RESID 67 (N): HA 4.006 4.006 4.393 -0.387
RESID 67 (N): C 176.200 176.200 174.498 1.702
RESID 67 (N): CA 53.900 53.900 54.040 -0.140
RESID 67 (N): CB 36.700 36.700 36.885 -0.185
RESID 67 (N): H 8.667 8.667 8.747 -0.080
RESID 68 (L): N 115.500 115.500 120.148 -4.648
RESID 68 (L): HA 4.020 4.020 4.171 -0.151
RESID 68 (L): C 177.700 177.700 176.798 0.902
RESID 68 (L): CA 56.400 56.400 55.791 0.609
RESID 68 (L): CB 43.700 43.700 41.233 2.467
RESID 68 (L): H 7.794 7.794 8.040 -0.246
RESID 69 (R): N 122.400 122.400 124.513 -2.113
RESID 69 (R): HA 4.790 4.790 5.257 -0.467
RESID 69 (R): C 175.100 175.100 175.272 -0.172
RESID 69 (R): CA 53.100 53.100 52.968 0.132
RESID 69 (R): CB 30.500 30.500 29.185 1.315
RESID 69 (R): H 9.456 9.456 8.075 1.381
RESID 70 (P): HA 4.173 4.173 4.302 -0.129
RESID 70 (P): C 178.300 178.300 177.731 0.569
RESID 70 (P): CA 66.000 66.000 65.314 0.686
RESID 70 (P): CB 31.600 31.600 31.986 -0.386
RESID 71 (Q): N 114.200 114.200 118.050 -3.850
RESID 71 (Q): HA 4.263 4.263 4.029 0.234
RESID 71 (Q): C 175.400 175.400 176.840 -1.440
RESID 71 (Q): CA 57.400 57.400 58.166 -0.766
RESID 71 (Q): CB 28.000 28.000 28.639 -0.639
RESID 71 (Q): H 8.810 8.810 7.985 0.825
RESID 72 (D): N 120.500 120.500 116.644 3.856
RESID 72 (D): HA 5.012 5.012 4.412 0.600
RESID 72 (D): C 175.300 175.300 176.404 -1.104
RESID 72 (D): CA 55.500 55.500 55.814 -0.314
RESID 72 (D): CB 41.500 41.500 40.758 0.742
RESID 72 (D): H 8.354 8.354 8.308 0.046
RESID 73 (S): N 114.500 114.500 113.450 1.050
RESID 73 (S): HA 4.842 4.842 4.337 0.505
RESID 73 (S): C 175.400 175.400 173.369 2.031
RESID 73 (S): CA 60.900 60.900 59.743 1.157
RESID 73 (S): CB 64.000 64.000 64.266 -0.266
RESID 73 (S): H 7.385 7.385 7.924 -0.539
RESID 74 (C): N 119.400 119.400 122.410 -3.010
RESID 74 (C): HA 4.984 4.984 4.477 0.507
RESID 74 (C): C 172.000 172.000 172.831 -0.831
RESID 74 (C): CA 57.100 57.100 58.322 -1.222
RESID 74 (C): CB 29.600 29.600 29.515 0.085
RESID 74 (C): H 8.633 8.633 8.242 0.391
RESID 75 (R): N 122.700 122.700 120.124 2.576
RESID 75 (R): HA 4.264 4.264 4.557 -0.293
RESID 75 (R): C 175.700 175.700 174.882 0.818
RESID 75 (R): CA 56.100 56.100 55.109 0.991
RESID 75 (R): CB 30.300 30.300 31.981 -1.681
RESID 75 (R): H 7.987 7.987 8.441 -0.454
RESID 76 (V): N 132.600 132.600 124.906 7.694
RESID 76 (V): HA 4.650 4.650 4.225 0.425
RESID 76 (V): C 175.000 175.000 174.395 0.605
RESID 76 (V): CA 61.900 61.900 61.255 0.645
RESID 76 (V): CB 33.600 33.600 32.481 1.119
RESID 76 (V): H 9.191 9.191 8.013 1.178
RESID 77 (T): N 122.300 122.300 124.030 -1.730
RESID 77 (T): HA 4.980 4.980 4.687 0.293
RESID 77 (T): C 171.700 171.700 172.344 -0.644
RESID 77 (T): CA 61.600 61.600 61.650 -0.050
RESID 77 (T): CB 72.300 72.300 70.652 1.648
RESID 77 (T): H 8.962 8.962 8.547 0.415
RESID 78 (F): N 127.400 127.400 128.817 -1.417
RESID 78 (F): HA 4.490 4.490 4.384 0.106
RESID 78 (F): C 172.200 172.200 172.114 0.086
RESID 78 (F): CA 56.800 56.800 54.942 1.858
RESID 78 (F): CB 40.400 40.400 41.367 -0.967
RESID 78 (F): H 8.905 8.905 8.298 0.607
RESID 79 (L): N 126.800 126.800 130.518 -3.718
RESID 79 (L): HA 4.814 4.814 4.624 0.190
RESID 79 (L): C 174.800 174.800 173.824 0.976
RESID 79 (L): CA 53.000 53.000 53.207 -0.207
RESID 79 (L): CB 46.100 46.100 45.011 1.089
RESID 79 (L): H 7.906 7.906 7.821 0.085
RESID 80 (A): N 122.500 122.500 128.171 -5.671
RESID 80 (A): HA 4.108 4.108 4.781 -0.673
RESID 80 (A): C 176.900 176.900 176.950 -0.050
RESID 80 (A): CA 51.600 51.600 50.409 1.191
RESID 80 (A): CB 19.800 19.800 21.052 -1.252
RESID 80 (A): H 7.921 7.921 7.087 0.834
RESID 81 (G): N 115.800 115.800 111.170 4.630
RESID 81 (G): C 174.500 174.500 174.348 0.152
RESID 81 (G): CA 47.300 47.300 44.867 2.433
RESID 81 (G): H 8.849 8.849 8.402 0.447
RESID 82 (D): N 126.400 126.400 121.602 4.798
RESID 82 (D): HA 4.450 4.450 4.429 0.021
RESID 82 (D): C 175.700 175.700 175.062 0.638
RESID 82 (D): CA 54.200 54.200 55.236 -1.036
RESID 82 (D): CB 40.800 40.800 39.647 1.153
RESID 82 (D): H 8.657 8.657 8.499 0.158
RESID 83 (M): N 121.900 121.900 118.821 3.079
RESID 83 (M): HA 4.405 4.405 4.591 -0.186
RESID 83 (M): C 174.400 174.400 174.033 0.367
RESID 83 (M): CA 55.700 55.700 54.618 1.082
RESID 83 (M): CB 34.100 34.100 35.965 -1.865
RESID 83 (M): H 8.087 8.087 7.846 0.241
RESID 84 (V): N 121.700 121.700 124.287 -2.587
RESID 84 (V): HA 5.010 5.010 4.371 0.639
RESID 84 (V): C 174.500 174.500 174.978 -0.478
RESID 84 (V): CA 60.400 60.400 59.679 0.721
RESID 84 (V): CB 35.300 35.300 33.512 1.788
RESID 84 (V): H 8.113 8.113 8.344 -0.231
RESID 85 (T): N 122.800 122.800 121.062 1.738
RESID 85 (T): HA 4.361 4.361 4.641 -0.280
RESID 85 (T): C 170.800 170.800 173.040 -2.240
RESID 85 (T): CA 60.600 60.600 60.853 -0.253
RESID 85 (T): CB 69.300 69.300 71.200 -1.900
RESID 85 (T): H 8.728 8.728 8.244 0.484
RESID 86 (S): N 121.300 121.300 121.092 0.208
RESID 86 (S): HA 5.853 5.853 5.227 0.626
RESID 86 (S): C 172.400 172.400 172.784 -0.384
RESID 86 (S): CA 56.900 56.900 57.947 -1.047
RESID 86 (S): CB 67.200 67.200 66.357 0.843
RESID 86 (S): H 8.229 8.229 8.482 -0.253
RESID 87 (A): N 124.800 124.800 125.921 -1.121
RESID 87 (A): HA 4.530 4.530 4.735 -0.205
RESID 87 (A): C 174.100 174.100 174.951 -0.851
RESID 87 (A): CA 51.700 51.700 51.339 0.361
RESID 87 (A): CB 22.500 22.500 22.093 0.407
RESID 87 (A): H 9.240 9.240 8.325 0.915
RESID 88 (F): N 116.500 116.500 118.209 -1.709
RESID 88 (F): HA 5.170 5.170 4.650 0.520
RESID 88 (F): C 174.700 174.700 175.544 -0.844
RESID 88 (F): CA 58.500 58.500 58.978 -0.478
RESID 88 (F): CB 41.800 41.800 40.297 1.502
RESID 88 (F): H 8.878 8.878 8.567 0.311
RESID 89 (L): N 124.700 124.700 121.353 3.347
RESID 89 (L): HA 5.449 5.449 5.057 0.392
RESID 89 (L): C 176.100 176.100 175.964 0.136
RESID 89 (L): CA 53.700 53.700 54.250 -0.550
RESID 89 (L): CB 44.600 44.600 45.814 -1.214
RESID 89 (L): H 9.306 9.306 8.258 1.048
RESID 90 (T): N 124.000 124.000 122.093 1.907
RESID 90 (T): HA 4.053 4.053 4.706 -0.653
RESID 90 (T): C 172.300 172.300 172.851 -0.551
RESID 90 (T): CA 61.900 61.900 61.684 0.216
RESID 90 (T): CB 70.700 70.700 71.643 -0.943
RESID 90 (T): H 8.993 8.993 8.458 0.535
RESID 91 (V): N 126.500 126.500 126.397 0.103
RESID 91 (V): HA 4.500 4.500 4.863 -0.363
RESID 91 (V): C 175.300 175.300 175.316 -0.016
RESID 91 (V): CA 60.200 60.200 61.549 -1.349
RESID 91 (V): CB 42.500 42.500 33.326 9.174
RESID 91 (V): H 8.553 8.553 8.680 -0.127
RESID 92 (R): N 127.000 127.000 128.153 -1.153
RESID 92 (R): HA 4.440 4.440 4.814 -0.374
RESID 92 (R): C 175.800 175.800 176.095 -0.295
RESID 92 (R): CA 54.900 54.900 55.247 -0.347
RESID 92 (R): CB 31.900 31.900 32.793 -0.893
RESID 92 (R): H 8.712 8.712 7.961 0.751
RESID 93 (G): N 110.400 110.400 109.529 0.871
RESID 93 (G): C 173.600 173.600 174.242 -0.642
RESID 93 (G): CA 44.900 44.900 44.685 0.215
RESID 93 (G): H 8.665 8.665 8.751 -0.086
RESID 95 (L): HA 3.998 3.998 4.445 -0.447
RESID 95 (L): C 176.600 176.600 177.019 -0.419
RESID 95 (L): CA 53.500 53.500 55.624 -2.124
RESID 95 (L): CB 44.000 44.000 42.263 1.737
RESID 96 (E): N 121.300 121.300 118.804 2.496
RESID 96 (E): HA 4.263 4.263 4.241 0.022
RESID 96 (E): C 176.700 176.700 175.709 0.991
RESID 96 (E): CA 57.900 57.900 56.205 1.695
RESID 96 (E): CB 29.800 29.800 30.043 -0.243
RESID 96 (E): H 8.040 8.040 8.098 -0.058
RESID 97 (H): N 119.900 119.900 120.703 -0.803
RESID 97 (H): HA 4.033 4.033 4.523 -0.490
RESID 97 (H): C 175.300 175.300 174.461 0.839
RESID 97 (H): CA 56.700 56.700 55.776 0.924
RESID 97 (H): CB 31.100 31.100 30.456 0.644
RESID 97 (H): H 8.127 8.127 8.297 -0.170
N HA C CA CB H
RESID 3 (K): 1.177 -0.215 2.421 -0.185 -1.307 0.426
RESID 4 (N): 0.192 -1.023 0.029 -0.417 -3.022 0.184
RESID 5 (T): -5.326 -0.012 -1.317 -1.392 1.681 0.667
RESID 6 (V): -7.946 0.096 -2.939 -0.342 -0.790 -0.258
RESID 7 (V): 0.882 -0.290 0.881 0.313 -0.287 -0.210
RESID 8 (R): 0.413 0.058 -0.082 1.151 -0.465 -0.031
RESID 9 (G): 1.957 ----- -0.050 0.270 ----- 0.353
RESID 10 (L): -4.255 -0.092 0.290 -0.352 0.730 -0.523
RESID 11 (E): 0.476 0.168 0.235 -0.184 0.660 0.060
RESID 12 (N): 0.713 0.194 0.610 0.359 -0.087 0.321
RESID 13 (V): -0.945 -0.011 -0.123 0.363 0.554 0.515
RESID 14 (E): 0.536 0.217 -0.181 -0.280 -1.404 -0.032
RESID 15 (A): -1.135 -0.029 -0.462 -1.922 1.615 0.608
RESID 16 (L): -1.112 0.063 -1.026 -1.486 1.146 -0.043
RESID 17 (E): 0.046 0.190 -1.201 0.206 -0.300 -0.634
RESID 18 (G): 2.359 ----- 1.107 -0.209 ----- 1.309
RESID 19 (G): 9.740 ----- -1.501 -0.308 ----- 1.068
RESID 20 (E): -2.775 0.305 0.971 -1.000 0.528 -0.685
RESID 21 (A): -1.219 -0.253 -1.914 -0.468 3.050 0.675
RESID 22 (L): 2.449 0.114 -0.951 0.070 0.889 -0.300
RESID 23 (F): 0.657 0.511 -2.146 0.301 1.690 0.922
RESID 24 (E): -3.718 0.515 -0.874 -1.124 3.035 -0.217
RESID 25 (C): -3.868 0.215 -0.897 -2.072 -0.817 0.488
RESID 26 (Q): -0.539 0.236 0.115 -0.626 0.761 0.256
RESID 27 (L): 6.371 -0.023 1.049 0.545 -0.982 1.171
RESID 28 (S): -3.950 -0.428 3.212 2.639 0.772 0.717
RESID 29 (Q): -2.470 0.586 -0.721 -2.327 0.977 0.636
RESID 30 (P): ----- -0.534 ----- -0.251 0.050 -----
RESID 31 (E): 2.746 -0.136 -0.987 0.136 0.495 -0.135
RESID 32 (V): -6.038 -0.156 1.269 -2.677 0.007 -0.153
RESID 33 (A): -6.007 0.189 1.150 0.885 2.822 -0.021
RESID 34 (A): 0.493 -0.170 0.571 0.117 -0.967 0.468
RESID 35 (H): ----- -0.336 ----- 0.431 0.922 -----
RESID 36 (T): -1.293 -0.388 -3.244 0.086 3.668 -0.144
RESID 37 (W): -4.808 0.341 1.246 -0.998 1.848 -0.330
RESID 38 (L): -3.045 -0.349 -0.155 0.138 2.674 1.681
RESID 39 (L): -2.238 0.229 0.807 -1.037 -2.484 0.006
RESID 40 (D): 6.543 -0.300 -2.293 1.607 -2.160 1.608
RESID 41 (D): 7.545 0.001 ----- ----- ----- -1.326
RESID 42 (E): 3.478 0.244 -0.169 -0.082 -0.299 -0.022
RESID 43 (P): ----- 0.659 ----- 0.006 -0.264 -----
RESID 44 (V): -2.812 0.014 -0.809 0.280 3.105 0.178
RESID 45 (R): -1.991 0.485 -1.290 -2.840 -0.443 0.229
RESID 46 (T): 5.734 0.190 0.667 0.357 1.352 0.624
RESID 47 (S): 7.281 0.125 -0.380 0.948 0.623 1.281
RESID 48 (E): -0.454 0.019 -0.474 0.296 -0.479 0.345
RESID 49 (N): -3.181 0.338 0.065 -0.986 1.720 0.015
RESID 50 (A): 6.139 0.742 -0.035 -0.040 0.691 -0.063
RESID 51 (E): -0.630 -0.035 -0.113 -0.909 -0.600 1.028
RESID 52 (V): 0.575 0.306 0.431 0.666 1.284 -0.432
RESID 53 (V): 2.447 0.257 1.503 -0.291 1.957 0.798
RESID 54 (F): -0.352 0.480 0.284 -0.151 -0.970 0.159
RESID 55 (F): -2.090 0.217 1.054 0.746 2.402 1.394
RESID 56 (E): 2.980 0.026 1.252 -1.403 -0.537 0.624
RESID 57 (N): -1.690 -0.256 -1.861 0.559 -0.031 0.286
RESID 58 (G): 1.340 ----- ----- 0.025 ----- -0.785
RESID 59 (L): -0.868 0.182 0.005 0.380 0.520 0.094
RESID 60 (R): -0.998 0.325 -0.376 0.081 2.709 0.105
RESID 61 (H): 1.757 0.193 -0.360 -0.035 4.584 0.722
RESID 62 (L): 1.025 0.419 -1.914 1.093 1.251 0.623
RESID 63 (L): 1.070 -0.191 -0.820 -1.269 -2.060 0.061
RESID 64 (L): 0.009 0.027 -0.595 -0.436 1.683 0.920
RESID 65 (L): 2.635 0.301 -0.800 -0.893 1.065 1.022
RESID 66 (K): -0.598 0.241 -0.601 -0.640 0.621 -0.462
RESID 67 (N): -1.107 -0.387 1.702 -0.140 -0.185 -0.080
RESID 68 (L): -4.648 -0.151 0.902 0.609 2.467 -0.246
RESID 69 (R): -2.113 -0.467 -0.172 0.132 1.315 1.381
RESID 70 (P): ----- -0.129 0.569 0.686 -0.386 -----
RESID 71 (Q): -3.850 0.234 -1.440 -0.766 -0.639 0.825
RESID 72 (D): 3.856 0.600 -1.104 -0.314 0.742 0.046
RESID 73 (S): 1.050 0.505 2.031 1.157 -0.266 -0.539
RESID 74 (C): -3.010 0.507 -0.831 -1.222 0.085 0.391
RESID 75 (R): 2.576 -0.293 0.818 0.991 -1.681 -0.454
RESID 76 (V): 7.694 0.425 0.605 0.645 1.119 1.178
RESID 77 (T): -1.730 0.293 -0.644 -0.050 1.648 0.415
RESID 78 (F): -1.417 0.106 0.086 1.858 -0.967 0.607
RESID 79 (L): -3.718 0.190 0.976 -0.207 1.089 0.085
RESID 80 (A): -5.671 -0.673 -0.050 1.191 -1.252 0.834
RESID 81 (G): 4.630 ----- 0.152 2.433 ----- 0.447
RESID 82 (D): 4.798 0.021 0.638 -1.036 1.153 0.158
RESID 83 (M): 3.079 -0.186 0.367 1.082 -1.865 0.241
RESID 84 (V): -2.587 0.639 -0.478 0.721 1.788 -0.231
RESID 85 (T): 1.738 -0.280 -2.240 -0.253 -1.900 0.484
RESID 86 (S): 0.208 0.626 -0.384 -1.047 0.843 -0.253
RESID 87 (A): -1.121 -0.205 -0.851 0.361 0.407 0.915
RESID 88 (F): -1.709 0.520 -0.844 -0.478 1.502 0.311
RESID 89 (L): 3.347 0.392 0.136 -0.550 -1.214 1.048
RESID 90 (T): 1.907 -0.653 -0.551 0.216 -0.943 0.535
RESID 91 (V): 0.103 -0.363 -0.016 -1.349 9.174 -0.127
RESID 92 (R): -1.153 -0.374 -0.295 -0.347 -0.893 0.751
RESID 93 (G): 0.871 ----- -0.642 0.215 ----- -0.086
RESID 95 (L): ----- -0.447 -0.419 -2.124 1.737 -----
RESID 96 (E): 2.496 0.022 0.991 1.695 -0.243 -0.058
RESID 97 (H): -0.803 -0.490 0.839 0.924 0.644 -0.170
DATA CS_STAT_INFO N RMS: 3.366 ppm Count: 90 Average Difference: -0.077 +/- 3.384 ppm
DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 101 Average Difference: -0.073 +/- 0.379 ppm
DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 90 Average Difference: 0.127 +/- 1.121 ppm
DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 94 Average Difference: 0.104 +/- 0.997 ppm
DATA CS_STAT_INFO CB RMS: 1.805 ppm Count: 88 Average Difference: -0.540 +/- 1.732 ppm
DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 90 Average Difference: -0.289 +/- 0.576 ppm
############################################################################
For conformer 20:
Atom Original Corrected SPARTA Difference
RESID 2 (A): N 126.100 126.100 125.027 1.073
RESID 2 (A): HA 4.374 4.374 4.530 -0.156
RESID 2 (A): C 177.500 177.500 176.548 0.952
RESID 2 (A): CA 52.400 52.400 52.903 -0.503
RESID 2 (A): CB 19.200 19.200 20.633 -1.433
RESID 2 (A): H 8.204 8.204 8.336 -0.132
RESID 3 (K): N 121.500 121.500 119.731 1.769
RESID 3 (K): HA 4.250 4.250 4.415 -0.165
RESID 3 (K): C 176.100 176.100 173.607 2.493
RESID 3 (K): CA 56.200 56.200 56.565 -0.365
RESID 3 (K): CB 32.800 32.800 33.900 -1.100
RESID 3 (K): H 8.364 8.364 7.897 0.467
RESID 4 (N): N 122.700 122.700 122.565 0.135
RESID 4 (N): HA 4.554 4.554 5.606 -1.052
RESID 4 (N): C 174.600 174.600 174.378 0.222
RESID 4 (N): CA 51.900 51.900 52.620 -0.720
RESID 4 (N): CB 38.300 38.300 41.323 -3.023
RESID 4 (N): H 8.534 8.534 8.397 0.137
RESID 5 (T): N 113.900 113.900 119.682 -5.782
RESID 5 (T): HA 4.463 4.463 4.475 -0.012
RESID 5 (T): C 172.200 172.200 173.654 -1.454
RESID 5 (T): CA 60.400 60.400 61.672 -1.272
RESID 5 (T): CB 72.700 72.700 71.137 1.563
RESID 5 (T): H 8.886 8.886 8.176 0.710
RESID 6 (V): N 121.100 121.100 128.416 -7.316
RESID 6 (V): HA 3.980 3.980 3.815 0.165
RESID 6 (V): C 172.200 172.200 175.335 -3.135
RESID 6 (V): CA 62.500 62.500 63.222 -0.722
RESID 6 (V): CB 31.400 31.400 32.300 -0.900
RESID 6 (V): H 8.428 8.428 8.801 -0.373
RESID 7 (V): N 129.400 129.400 128.040 1.360
RESID 7 (V): HA 3.980 3.980 4.192 -0.212
RESID 7 (V): C 176.500 176.500 175.742 0.758
RESID 7 (V): CA 64.400 64.400 64.186 0.214
RESID 7 (V): CB 32.300 32.300 32.442 -0.142
RESID 7 (V): H 8.860 8.860 8.658 0.202
RESID 8 (R): N 120.500 120.500 120.324 0.176
RESID 8 (R): HA 4.558 4.558 4.600 -0.042
RESID 8 (R): C 174.800 174.800 175.045 -0.245
RESID 8 (R): CA 56.300 56.300 55.501 0.799
RESID 8 (R): CB 32.500 32.500 33.306 -0.806
RESID 8 (R): H 7.724 7.724 7.658 0.066
RESID 9 (G): N 112.800 112.800 111.472 1.328
RESID 9 (G): C 173.300 173.300 174.198 -0.898
RESID 9 (G): CA 43.800 43.800 43.894 -0.094
RESID 9 (G): H 8.727 8.727 8.477 0.250
RESID 10 (L): N 115.400 115.400 119.890 -4.490
RESID 10 (L): HA 4.460 4.460 4.598 -0.138
RESID 10 (L): C 177.000 177.000 176.934 0.066
RESID 10 (L): CA 55.100 55.100 55.052 0.048
RESID 10 (L): CB 43.500 43.500 43.029 0.471
RESID 10 (L): H 7.851 7.851 8.257 -0.406
RESID 11 (E): N 120.400 120.400 118.623 1.777
RESID 11 (E): HA 4.726 4.726 4.551 0.175
RESID 11 (E): C 175.100 175.100 174.852 0.248
RESID 11 (E): CA 54.200 54.200 54.546 -0.346
RESID 11 (E): CB 32.700 32.700 32.050 0.650
RESID 11 (E): H 8.507 8.507 8.380 0.127
RESID 12 (N): N 118.600 118.600 117.800 0.800
RESID 12 (N): HA 5.113 5.113 5.100 0.013
RESID 12 (N): C 176.100 176.100 175.350 0.750
RESID 12 (N): CA 53.800 53.800 52.991 0.809
RESID 12 (N): CB 38.700 38.700 39.144 -0.444
RESID 12 (N): H 8.770 8.770 8.458 0.312
RESID 13 (V): N 120.300 120.300 120.107 0.193
RESID 13 (V): HA 4.253 4.253 4.241 0.012
RESID 13 (V): C 174.200 174.200 174.190 0.010
RESID 13 (V): CA 62.200 62.200 61.374 0.826
RESID 13 (V): CB 36.200 36.200 34.753 1.447
RESID 13 (V): H 8.583 8.583 8.049 0.534
RESID 14 (E): N 128.100 128.100 128.329 -0.229
RESID 14 (E): HA 5.250 5.250 5.060 0.190
RESID 14 (E): C 174.700 174.700 174.879 -0.179
RESID 14 (E): CA 54.900 54.900 54.864 0.036
RESID 14 (E): CB 30.700 30.700 31.773 -1.073
RESID 14 (E): H 8.545 8.545 8.619 -0.074
RESID 15 (A): N 128.800 128.800 129.597 -0.797
RESID 15 (A): HA 4.760 4.760 4.735 0.025
RESID 15 (A): C 175.100 175.100 175.402 -0.302
RESID 15 (A): CA 49.700 49.700 51.486 -1.786
RESID 15 (A): CB 23.500 23.500 22.054 1.446
RESID 15 (A): H 9.050 9.050 8.568 0.482
RESID 16 (L): N 121.300 121.300 124.360 -3.060
RESID 16 (L): HA 4.710 4.710 4.646 0.064
RESID 16 (L): C 176.600 176.600 177.214 -0.614
RESID 16 (L): CA 53.300 53.300 54.050 -0.750
RESID 16 (L): CB 44.000 44.000 43.163 0.838
RESID 16 (L): H 8.530 8.530 8.586 -0.056
RESID 17 (E): N 121.300 121.300 120.860 0.440
RESID 17 (E): HA 4.260 4.260 4.003 0.257
RESID 17 (E): C 176.700 176.700 177.927 -1.227
RESID 17 (E): CA 57.900 57.900 57.870 0.030
RESID 17 (E): CB 29.800 29.800 30.087 -0.287
RESID 17 (E): H 8.040 8.040 8.093 -0.053
RESID 18 (G): N 116.500 116.500 114.175 2.325
RESID 18 (G): C 174.900 174.900 173.822 1.078
RESID 18 (G): CA 44.900 44.900 44.965 -0.065
RESID 18 (G): H 9.925 9.925 8.595 1.330
RESID 19 (G): N 116.500 116.500 106.615 9.885
RESID 19 (G): C 171.000 171.000 172.622 -1.622
RESID 19 (G): CA 43.600 43.600 43.736 -0.136
RESID 19 (G): H 8.669 8.669 7.625 1.044
RESID 20 (E): N 113.700 113.700 116.438 -2.738
RESID 20 (E): HA 5.336 5.336 4.917 0.419
RESID 20 (E): C 175.600 175.600 174.577 1.023
RESID 20 (E): CA 53.500 53.500 54.183 -0.683
RESID 20 (E): CB 33.600 33.600 32.786 0.814
RESID 20 (E): H 7.760 7.760 8.371 -0.611
RESID 21 (A): N 120.400 120.400 121.531 -1.131
RESID 21 (A): HA 4.491 4.491 4.574 -0.083
RESID 21 (A): C 173.400 173.400 175.337 -1.937
RESID 21 (A): CA 51.100 51.100 50.985 0.115
RESID 21 (A): CB 25.000 25.000 21.537 3.463
RESID 21 (A): H 8.846 8.846 8.033 0.813
RESID 22 (L): N 123.800 123.800 123.223 0.577
RESID 22 (L): HA 5.236 5.236 4.640 0.596
RESID 22 (L): C 175.000 175.000 175.495 -0.495
RESID 22 (L): CA 53.800 53.800 53.905 -0.105
RESID 22 (L): CB 45.000 45.000 41.453 3.547
RESID 22 (L): H 7.974 7.974 8.485 -0.511
RESID 23 (F): N 124.700 124.700 124.111 0.589
RESID 23 (F): HA 5.430 5.430 4.738 0.692
RESID 23 (F): C 173.200 173.200 174.688 -1.488
RESID 23 (F): CA 57.400 57.400 57.153 0.247
RESID 23 (F): CB 42.600 42.600 39.907 2.693
RESID 23 (F): H 9.272 9.272 8.265 1.007
RESID 24 (E): N 121.500 121.500 124.897 -3.397
RESID 24 (E): HA 5.780 5.780 5.076 0.704
RESID 24 (E): C 175.400 175.400 175.914 -0.514
RESID 24 (E): CA 54.800 54.800 55.620 -0.820
RESID 24 (E): CB 34.300 34.300 31.504 2.796
RESID 24 (E): H 8.612 8.612 8.695 -0.083
RESID 25 (C): N 119.800 119.800 122.919 -3.119
RESID 25 (C): HA 5.035 5.035 4.949 0.086
RESID 25 (C): C 172.400 172.400 173.711 -1.311
RESID 25 (C): CA 55.700 55.700 57.226 -1.526
RESID 25 (C): CB 30.900 30.900 31.099 -0.199
RESID 25 (C): H 9.201 9.201 8.488 0.713
RESID 26 (Q): N 121.800 121.800 123.739 -1.939
RESID 26 (Q): HA 5.418 5.418 4.967 0.451
RESID 26 (Q): C 174.700 174.700 174.895 -0.195
RESID 26 (Q): CA 54.000 54.000 54.892 -0.892
RESID 26 (Q): CB 32.300 32.300 31.313 0.987
RESID 26 (Q): H 8.705 8.705 8.631 0.074
RESID 27 (L): N 127.800 127.800 121.052 6.748
RESID 27 (L): HA 5.200 5.200 5.024 0.176
RESID 27 (L): C 176.300 176.300 175.532 0.768
RESID 27 (L): CA 53.100 53.100 52.501 0.599
RESID 27 (L): CB 43.900 43.900 44.432 -0.532
RESID 27 (L): H 9.326 9.326 8.106 1.220
RESID 28 (S): N 113.100 113.100 116.966 -3.866
RESID 28 (S): HA 4.276 4.276 4.692 -0.416
RESID 28 (S): C 176.300 176.300 173.462 2.838
RESID 28 (S): CA 60.100 60.100 57.319 2.781
RESID 28 (S): CB 63.500 63.500 62.720 0.780
RESID 28 (S): H 8.834 8.834 8.334 0.500
RESID 29 (Q): N 121.400 121.400 123.300 -1.900
RESID 29 (Q): HA 5.403 5.403 4.890 0.513
RESID 29 (Q): C 172.800 172.800 173.966 -1.166
RESID 29 (Q): CA 52.300 52.300 54.152 -1.852
RESID 29 (Q): CB 29.100 29.100 28.777 0.323
RESID 29 (Q): H 8.671 8.671 8.145 0.526
RESID 30 (P): HA 3.870 3.870 4.534 -0.664
RESID 30 (P): CA 63.600 63.600 63.203 0.397
RESID 30 (P): CB 32.400 32.400 30.351 2.049
RESID 31 (E): N 121.500 121.500 118.849 2.651
RESID 31 (E): HA 4.456 4.456 4.441 0.015
RESID 31 (E): C 174.000 174.000 174.390 -0.390
RESID 31 (E): CA 55.600 55.600 55.081 0.519
RESID 31 (E): CB 32.400 32.400 32.884 -0.484
RESID 31 (E): H 7.745 7.745 8.151 -0.406
RESID 32 (V): N 114.400 114.400 121.099 -6.699
RESID 32 (V): HA 4.092 4.092 4.503 -0.411
RESID 32 (V): C 175.700 175.700 174.684 1.016
RESID 32 (V): CA 60.100 60.100 61.275 -1.175
RESID 32 (V): CB 32.400 32.400 33.192 -0.792
RESID 32 (V): H 8.135 8.135 8.438 -0.303
RESID 33 (A): N 125.700 125.700 132.564 -6.864
RESID 33 (A): HA 4.850 4.850 4.430 0.420
RESID 33 (A): C 177.800 177.800 176.434 1.366
RESID 33 (A): CA 53.700 53.700 52.634 1.066
RESID 33 (A): CB 22.300 22.300 19.886 2.414
RESID 33 (A): H 8.727 8.727 8.877 -0.150
RESID 34 (A): N 123.100 123.100 122.104 0.996
RESID 34 (A): HA 4.260 4.260 4.491 -0.231
RESID 34 (A): C 176.500 176.500 174.761 1.739
RESID 34 (A): CA 51.900 51.900 52.102 -0.202
RESID 34 (A): CB 19.300 19.300 19.905 -0.605
RESID 34 (A): H 8.244 8.244 7.842 0.402
RESID 35 (H): HA 4.560 4.560 5.342 -0.782
RESID 35 (H): CA 55.700 55.700 55.796 -0.096
RESID 35 (H): CB 32.000 32.000 32.832 -0.832
RESID 36 (T): N 117.700 117.700 120.918 -3.218
RESID 36 (T): HA 4.221 4.221 4.692 -0.471
RESID 36 (T): C 170.500 170.500 172.997 -2.497
RESID 36 (T): CA 62.000 62.000 61.819 0.181
RESID 36 (T): CB 72.600 72.600 70.522 2.078
RESID 36 (T): H 8.244 8.244 8.217 0.027
RESID 37 (W): N 124.900 124.900 129.662 -4.762
RESID 37 (W): HA 5.465 5.465 5.268 0.197
RESID 37 (W): C 176.000 176.000 174.081 1.919
RESID 37 (W): CA 55.700 55.700 55.922 -0.222
RESID 37 (W): CB 31.500 31.500 31.850 -0.350
RESID 37 (W): H 8.729 8.729 8.951 -0.222
RESID 38 (L): N 120.900 120.900 128.640 -7.740
RESID 38 (L): HA 4.420 4.420 4.766 -0.346
RESID 38 (L): C 176.000 176.000 175.894 0.106
RESID 38 (L): CA 54.000 54.000 54.382 -0.382
RESID 38 (L): CB 45.800 45.800 43.077 2.723
RESID 38 (L): H 9.631 9.631 8.229 1.402
RESID 39 (L): N 120.200 120.200 122.098 -1.898
RESID 39 (L): HA 4.960 4.960 5.009 -0.049
RESID 39 (L): C 178.000 178.000 177.009 0.991
RESID 39 (L): CA 53.400 53.400 54.499 -1.099
RESID 39 (L): CB 39.600 39.600 41.487 -1.887
RESID 39 (L): H 8.465 8.465 8.458 0.007
RESID 40 (D): N 126.400 126.400 120.537 5.863
RESID 40 (D): HA 4.190 4.190 4.504 -0.314
RESID 40 (D): C 175.200 175.200 176.923 -1.723
RESID 40 (D): CA 57.100 57.100 54.479 2.621
RESID 40 (D): CB 39.400 39.400 41.729 -2.329
RESID 40 (D): H 9.825 9.825 8.111 1.714
RESID 41 (D): N 125.700 125.700 122.599 3.101
RESID 41 (D): HA 4.480 4.480 4.530 -0.050
RESID 41 (D): H 7.359 7.359 8.748 -1.389
RESID 42 (E): N 122.700 122.700 119.120 3.580
RESID 42 (E): HA 4.939 4.939 4.737 0.202
RESID 42 (E): C 173.900 173.900 174.044 -0.144
RESID 42 (E): CA 52.900 52.900 53.196 -0.296
RESID 42 (E): CB 31.300 31.300 32.329 -1.029
RESID 42 (E): H 8.107 8.107 8.356 -0.249
RESID 43 (P): HA 5.000 5.000 4.403 0.597
RESID 43 (P): CA 62.700 62.700 62.544 0.156
RESID 43 (P): CB 32.000 32.000 32.293 -0.293
RESID 44 (V): N 122.800 122.800 124.016 -1.216
RESID 44 (V): HA 4.161 4.161 4.008 0.153
RESID 44 (V): C 173.700 173.700 175.075 -1.375
RESID 44 (V): CA 61.300 61.300 62.222 -0.922
RESID 44 (V): CB 33.600 33.600 28.891 4.709
RESID 44 (V): H 8.416 8.416 8.314 0.102
RESID 45 (R): N 124.800 124.800 124.719 0.081
RESID 45 (R): HA 4.884 4.884 4.329 0.555
RESID 45 (R): C 174.200 174.200 176.040 -1.840
RESID 45 (R): CA 54.000 54.000 56.515 -2.515
RESID 45 (R): CB 31.500 31.500 32.531 -1.031
RESID 45 (R): H 8.141 8.141 7.893 0.248
RESID 46 (T): N 118.400 118.400 112.636 5.764
RESID 46 (T): HA 4.230 4.230 3.884 0.346
RESID 46 (T): C 174.400 174.400 173.880 0.520
RESID 46 (T): CA 64.200 64.200 63.869 0.331
RESID 46 (T): CB 69.200 69.200 68.053 1.147
RESID 46 (T): H 8.621 8.621 7.999 0.622
RESID 47 (S): N 121.800 121.800 115.986 5.814
RESID 47 (S): HA 4.753 4.753 4.691 0.062
RESID 47 (S): C 174.800 174.800 175.255 -0.455
RESID 47 (S): CA 58.300 58.300 57.020 1.280
RESID 47 (S): CB 64.600 64.600 63.831 0.769
RESID 47 (S): H 9.390 9.390 8.113 1.277
RESID 48 (E): N 119.900 119.900 120.986 -1.086
RESID 48 (E): HA 4.090 4.090 4.021 0.069
RESID 48 (E): C 176.800 176.800 176.915 -0.115
RESID 48 (E): CA 59.700 59.700 59.577 0.124
RESID 48 (E): CB 29.100 29.100 29.457 -0.357
RESID 48 (E): H 9.136 9.136 8.712 0.424
RESID 49 (N): N 113.000 113.000 114.417 -1.417
RESID 49 (N): HA 4.890 4.890 4.503 0.387
RESID 49 (N): C 173.800 173.800 174.139 -0.339
RESID 49 (N): CA 52.700 52.700 53.302 -0.602
RESID 49 (N): CB 39.600 39.600 37.467 2.133
RESID 49 (N): H 8.223 8.223 8.140 0.083
RESID 50 (A): N 123.500 123.500 118.797 4.703
RESID 50 (A): HA 5.385 5.385 4.602 0.783
RESID 50 (A): C 175.000 175.000 175.089 -0.089
RESID 50 (A): CA 52.000 52.000 52.085 -0.085
RESID 50 (A): CB 21.700 21.700 20.680 1.020
RESID 50 (A): H 7.446 7.446 7.502 -0.056
RESID 51 (E): N 122.200 122.200 119.943 2.257
RESID 51 (E): HA 4.630 4.630 4.626 0.004
RESID 51 (E): C 174.000 174.000 174.173 -0.173
RESID 51 (E): CA 55.300 55.300 55.489 -0.189
RESID 51 (E): CB 33.100 33.100 31.864 1.236
RESID 51 (E): H 9.148 9.148 8.366 0.782
RESID 52 (V): N 124.100 124.100 122.255 1.845
RESID 52 (V): HA 4.560 4.560 4.033 0.527
RESID 52 (V): C 176.000 176.000 176.064 -0.064
RESID 52 (V): CA 61.400 61.400 61.426 -0.026
RESID 52 (V): CB 33.300 33.300 32.716 0.584
RESID 52 (V): H 7.990 7.990 8.188 -0.198
RESID 53 (V): N 123.600 123.600 118.964 4.636
RESID 53 (V): HA 4.560 4.560 4.452 0.108
RESID 53 (V): C 174.700 174.700 172.967 1.733
RESID 53 (V): CA 60.300 60.300 60.421 -0.121
RESID 53 (V): CB 36.800 36.800 34.867 1.933
RESID 53 (V): H 8.972 8.972 8.206 0.766
RESID 54 (F): N 119.000 119.000 117.757 1.243
RESID 54 (F): HA 5.238 5.238 5.219 0.019
RESID 54 (F): C 173.200 173.200 172.951 0.249
RESID 54 (F): CA 55.900 55.900 54.929 0.971
RESID 54 (F): CB 40.900 40.900 41.592 -0.692
RESID 54 (F): H 7.507 7.507 7.373 0.134
RESID 55 (F): N 117.400 117.400 117.467 -0.067
RESID 55 (F): HA 5.008 5.008 4.747 0.261
RESID 55 (F): C 176.600 176.600 174.820 1.780
RESID 55 (F): CA 56.800 56.800 57.754 -0.954
RESID 55 (F): CB 43.800 43.800 42.365 1.435
RESID 55 (F): H 9.279 9.279 8.016 1.263
RESID 56 (E): N 120.300 120.300 118.806 1.494
RESID 56 (E): HA 3.959 3.959 3.979 -0.020
RESID 56 (E): C 177.300 177.300 175.449 1.851
RESID 56 (E): CA 56.000 56.000 57.675 -1.675
RESID 56 (E): CB 27.400 27.400 28.386 -0.986
RESID 56 (E): H 9.731 9.731 9.017 0.714
RESID 57 (N): N 111.600 111.600 112.631 -1.031
RESID 57 (N): HA 4.296 4.296 4.584 -0.288
RESID 57 (N): C 173.300 173.300 175.348 -2.048
RESID 57 (N): CA 54.300 54.300 53.690 0.610
RESID 57 (N): CB 37.600 37.600 36.647 0.953
RESID 57 (N): H 9.146 9.146 8.858 0.288
RESID 58 (G): N 103.500 103.500 101.817 1.683
RESID 58 (G): CA 45.000 45.000 45.657 -0.657
RESID 58 (G): H 7.356 7.356 8.038 -0.682
RESID 59 (L): N 119.800 119.800 117.446 2.354
RESID 59 (L): HA 4.299 4.299 4.339 -0.040
RESID 59 (L): C 175.600 175.600 176.005 -0.405
RESID 59 (L): CA 56.600 56.600 55.428 1.172
RESID 59 (L): CB 43.500 43.500 42.586 0.915
RESID 59 (L): H 7.341 7.341 7.316 0.025
RESID 60 (R): N 116.700 116.700 118.606 -1.906
RESID 60 (R): HA 5.211 5.211 4.794 0.417
RESID 60 (R): C 173.700 173.700 174.146 -0.446
RESID 60 (R): CA 54.800 54.800 54.752 0.048
RESID 60 (R): CB 33.900 33.900 33.800 0.100
RESID 60 (R): H 7.188 7.188 7.283 -0.095
RESID 61 (H): N 126.500 126.500 124.911 1.589
RESID 61 (H): HA 4.840 4.840 4.933 -0.093
RESID 61 (H): C 173.600 173.600 173.675 -0.075
RESID 61 (H): CA 56.800 56.800 55.891 0.909
RESID 61 (H): CB 35.900 35.900 31.182 4.718
RESID 61 (H): H 8.824 8.824 8.514 0.310
RESID 62 (L): N 124.100 124.100 127.148 -3.048
RESID 62 (L): HA 5.630 5.630 5.339 0.291
RESID 62 (L): C 173.200 173.200 174.013 -0.813
RESID 62 (L): CA 55.000 55.000 53.207 1.793
RESID 62 (L): CB 47.000 47.000 45.573 1.427
RESID 62 (L): H 9.040 9.040 8.450 0.590
RESID 63 (L): N 124.200 124.200 128.293 -4.093
RESID 63 (L): HA 4.521 4.521 4.726 -0.205
RESID 63 (L): C 173.600 173.600 174.215 -0.615
RESID 63 (L): CA 52.800 52.800 53.458 -0.658
RESID 63 (L): CB 42.700 42.700 44.559 -1.859
RESID 63 (L): H 8.350 8.350 8.161 0.189
RESID 64 (L): N 128.100 128.100 128.588 -0.488
RESID 64 (L): HA 5.200 5.200 5.465 -0.265
RESID 64 (L): C 175.400 175.400 174.940 0.460
RESID 64 (L): CA 53.500 53.500 52.913 0.587
RESID 64 (L): CB 44.700 44.700 44.785 -0.085
RESID 64 (L): H 8.765 8.765 7.736 1.029
RESID 65 (L): N 125.700 125.700 124.753 0.947
RESID 65 (L): HA 5.110 5.110 4.744 0.366
RESID 65 (L): C 175.900 175.900 176.495 -0.595
RESID 65 (L): CA 53.100 53.100 53.715 -0.615
RESID 65 (L): CB 45.100 45.100 44.238 0.862
RESID 65 (L): H 9.023 9.023 7.920 1.103
RESID 66 (K): N 118.000 118.000 118.163 -0.163
RESID 66 (K): HA 4.777 4.777 4.546 0.231
RESID 66 (K): C 174.700 174.700 175.167 -0.467
RESID 66 (K): CA 54.700 54.700 55.437 -0.737
RESID 66 (K): CB 36.700 36.700 36.081 0.619
RESID 66 (K): H 8.175 8.175 8.158 0.017
RESID 67 (N): N 115.900 115.900 117.106 -1.206
RESID 67 (N): HA 4.006 4.006 4.328 -0.322
RESID 67 (N): C 176.200 176.200 175.115 1.085
RESID 67 (N): CA 53.900 53.900 54.094 -0.194
RESID 67 (N): CB 36.700 36.700 36.806 -0.106
RESID 67 (N): H 8.667 8.667 8.720 -0.053
RESID 68 (L): N 115.500 115.500 120.057 -4.557
RESID 68 (L): HA 4.020 4.020 4.283 -0.263
RESID 68 (L): C 177.700 177.700 177.147 0.553
RESID 68 (L): CA 56.400 56.400 55.519 0.881
RESID 68 (L): CB 43.700 43.700 41.074 2.626
RESID 68 (L): H 7.794 7.794 7.907 -0.113
RESID 69 (R): N 122.400 122.400 126.623 -4.223
RESID 69 (R): HA 4.790 4.790 4.558 0.232
RESID 69 (R): C 175.100 175.100 175.245 -0.145
RESID 69 (R): CA 53.100 53.100 54.191 -1.091
RESID 69 (R): CB 30.500 30.500 29.985 0.515
RESID 69 (R): H 9.456 9.456 8.520 0.936
RESID 70 (P): HA 4.173 4.173 4.335 -0.162
RESID 70 (P): C 178.300 178.300 178.788 -0.488
RESID 70 (P): CA 66.000 66.000 65.616 0.384
RESID 70 (P): CB 31.600 31.600 32.126 -0.526
RESID 71 (Q): N 114.200 114.200 117.003 -2.803
RESID 71 (Q): HA 4.263 4.263 3.953 0.310
RESID 71 (Q): C 175.400 175.400 177.430 -2.030
RESID 71 (Q): CA 57.400 57.400 59.010 -1.610
RESID 71 (Q): CB 28.000 28.000 28.198 -0.198
RESID 71 (Q): H 8.810 8.810 8.398 0.412
RESID 72 (D): N 120.500 120.500 118.644 1.856
RESID 72 (D): HA 5.012 5.012 4.444 0.568
RESID 72 (D): C 175.300 175.300 176.906 -1.606
RESID 72 (D): CA 55.500 55.500 55.816 -0.316
RESID 72 (D): CB 41.500 41.500 40.710 0.790
RESID 72 (D): H 8.354 8.354 7.849 0.505
RESID 73 (S): N 114.500 114.500 116.575 -2.075
RESID 73 (S): HA 4.842 4.842 4.050 0.792
RESID 73 (S): C 175.400 175.400 173.334 2.066
RESID 73 (S): CA 60.900 60.900 60.016 0.884
RESID 73 (S): CB 64.000 64.000 62.810 1.190
RESID 73 (S): H 7.385 7.385 7.913 -0.528
RESID 74 (C): N 119.400 119.400 120.947 -1.547
RESID 74 (C): HA 4.984 4.984 4.572 0.412
RESID 74 (C): C 172.000 172.000 173.527 -1.527
RESID 74 (C): CA 57.100 57.100 57.702 -0.602
RESID 74 (C): CB 29.600 29.600 30.800 -1.200
RESID 74 (C): H 8.633 8.633 8.058 0.575
RESID 75 (R): N 122.700 122.700 121.904 0.796
RESID 75 (R): HA 4.264 4.264 4.401 -0.137
RESID 75 (R): C 175.700 175.700 174.929 0.771
RESID 75 (R): CA 56.100 56.100 56.674 -0.574
RESID 75 (R): CB 30.300 30.300 30.855 -0.555
RESID 75 (R): H 7.987 7.987 8.463 -0.476
RESID 76 (V): N 132.600 132.600 126.009 6.591
RESID 76 (V): HA 4.650 4.650 4.458 0.192
RESID 76 (V): C 175.000 175.000 174.260 0.740
RESID 76 (V): CA 61.900 61.900 61.215 0.685
RESID 76 (V): CB 33.600 33.600 33.726 -0.126
RESID 76 (V): H 9.191 9.191 8.017 1.174
RESID 77 (T): N 122.300 122.300 116.270 6.030
RESID 77 (T): HA 4.980 4.980 4.721 0.259
RESID 77 (T): C 171.700 171.700 172.646 -0.946
RESID 77 (T): CA 61.600 61.600 60.092 1.508
RESID 77 (T): CB 72.300 72.300 71.657 0.643
RESID 77 (T): H 8.962 8.962 8.412 0.550
RESID 78 (F): N 127.400 127.400 124.996 2.404
RESID 78 (F): HA 4.490 4.490 4.178 0.312
RESID 78 (F): C 172.200 172.200 172.223 -0.023
RESID 78 (F): CA 56.800 56.800 55.805 0.995
RESID 78 (F): CB 40.400 40.400 42.289 -1.889
RESID 78 (F): H 8.905 8.905 8.386 0.519
RESID 79 (L): N 126.800 126.800 128.997 -2.197
RESID 79 (L): HA 4.814 4.814 4.379 0.435
RESID 79 (L): C 174.800 174.800 173.975 0.825
RESID 79 (L): CA 53.000 53.000 53.406 -0.406
RESID 79 (L): CB 46.100 46.100 43.485 2.615
RESID 79 (L): H 7.906 7.906 8.035 -0.129
RESID 80 (A): N 122.500 122.500 128.534 -6.034
RESID 80 (A): HA 4.108 4.108 4.241 -0.133
RESID 80 (A): C 176.900 176.900 176.952 -0.052
RESID 80 (A): CA 51.600 51.600 49.707 1.893
RESID 80 (A): CB 19.800 19.800 17.980 1.819
RESID 80 (A): H 7.921 7.921 7.300 0.621
RESID 81 (G): N 115.800 115.800 111.616 4.184
RESID 81 (G): C 174.500 174.500 173.760 0.740
RESID 81 (G): CA 47.300 47.300 45.393 1.907
RESID 81 (G): H 8.849 8.849 7.340 1.509
RESID 82 (D): N 126.400 126.400 121.047 5.353
RESID 82 (D): HA 4.450 4.450 4.306 0.144
RESID 82 (D): C 175.700 175.700 176.324 -0.624
RESID 82 (D): CA 54.200 54.200 56.159 -1.959
RESID 82 (D): CB 40.800 40.800 40.960 -0.160
RESID 82 (D): H 8.657 8.657 8.332 0.325
RESID 83 (M): N 121.900 121.900 118.351 3.549
RESID 83 (M): HA 4.405 4.405 4.492 -0.087
RESID 83 (M): C 174.400 174.400 174.493 -0.093
RESID 83 (M): CA 55.700 55.700 55.355 0.345
RESID 83 (M): CB 34.100 34.100 33.335 0.765
RESID 83 (M): H 8.087 8.087 7.467 0.620
RESID 84 (V): N 121.700 121.700 123.396 -1.696
RESID 84 (V): HA 5.010 5.010 4.631 0.379
RESID 84 (V): C 174.500 174.500 175.081 -0.581
RESID 84 (V): CA 60.400 60.400 60.248 0.152
RESID 84 (V): CB 35.300 35.300 34.455 0.846
RESID 84 (V): H 8.113 8.113 8.406 -0.293
RESID 85 (T): N 122.800 122.800 121.741 1.059
RESID 85 (T): HA 4.361 4.361 4.728 -0.367
RESID 85 (T): C 170.800 170.800 173.375 -2.575
RESID 85 (T): CA 60.600 60.600 60.983 -0.383
RESID 85 (T): CB 69.300 69.300 70.394 -1.094
RESID 85 (T): H 8.728 8.728 8.390 0.338
RESID 86 (S): N 121.300 121.300 122.018 -0.718
RESID 86 (S): HA 5.853 5.853 5.085 0.768
RESID 86 (S): C 172.400 172.400 172.963 -0.563
RESID 86 (S): CA 56.900 56.900 57.794 -0.894
RESID 86 (S): CB 67.200 67.200 66.928 0.272
RESID 86 (S): H 8.229 8.229 8.562 -0.333
RESID 87 (A): N 124.800 124.800 126.096 -1.296
RESID 87 (A): HA 4.530 4.530 4.807 -0.277
RESID 87 (A): C 174.100 174.100 174.873 -0.773
RESID 87 (A): CA 51.700 51.700 51.546 0.154
RESID 87 (A): CB 22.500 22.500 21.839 0.661
RESID 87 (A): H 9.240 9.240 8.418 0.822
RESID 88 (F): N 116.500 116.500 120.029 -3.529
RESID 88 (F): HA 5.170 5.170 4.741 0.429
RESID 88 (F): C 174.700 174.700 174.197 0.503
RESID 88 (F): CA 58.500 58.500 57.882 0.618
RESID 88 (F): CB 41.800 41.800 41.582 0.218
RESID 88 (F): H 8.878 8.878 8.520 0.358
RESID 89 (L): N 124.700 124.700 120.356 4.344
RESID 89 (L): HA 5.449 5.449 4.758 0.691
RESID 89 (L): C 176.100 176.100 174.956 1.144
RESID 89 (L): CA 53.700 53.700 53.504 0.196
RESID 89 (L): CB 44.600 44.600 46.078 -1.478
RESID 89 (L): H 9.306 9.306 6.534 2.772
RESID 90 (T): N 124.000 124.000 115.809 8.191
RESID 90 (T): HA 4.053 4.053 4.676 -0.623
RESID 90 (T): C 172.300 172.300 173.069 -0.769
RESID 90 (T): CA 61.900 61.900 61.042 0.858
RESID 90 (T): CB 70.700 70.700 70.988 -0.288
RESID 90 (T): H 8.993 8.993 8.588 0.405
RESID 91 (V): N 126.500 126.500 125.503 0.997
RESID 91 (V): HA 4.500 4.500 5.097 -0.597
RESID 91 (V): C 175.300 175.300 175.317 -0.017
RESID 91 (V): CA 60.200 60.200 60.998 -0.798
RESID 91 (V): CB 42.500 42.500 34.246 8.254
RESID 91 (V): H 8.553 8.553 8.087 0.466
RESID 92 (R): N 127.000 127.000 127.570 -0.570
RESID 92 (R): HA 4.440 4.440 4.812 -0.372
RESID 92 (R): C 175.800 175.800 175.987 -0.187
RESID 92 (R): CA 54.900 54.900 55.046 -0.146
RESID 92 (R): CB 31.900 31.900 32.720 -0.820
RESID 92 (R): H 8.712 8.712 8.065 0.647
RESID 93 (G): N 110.400 110.400 108.101 2.299
RESID 93 (G): C 173.600 173.600 174.237 -0.637
RESID 93 (G): CA 44.900 44.900 44.954 -0.054
RESID 93 (G): H 8.665 8.665 8.751 -0.086
RESID 95 (L): HA 3.998 3.998 4.423 -0.425
RESID 95 (L): C 176.600 176.600 176.480 0.120
RESID 95 (L): CA 53.500 53.500 53.957 -0.457
RESID 95 (L): CB 44.000 44.000 42.724 1.276
RESID 96 (E): N 121.300 121.300 119.415 1.885
RESID 96 (E): HA 4.263 4.263 4.223 0.040
RESID 96 (E): C 176.700 176.700 175.938 0.762
RESID 96 (E): CA 57.900 57.900 56.968 0.932
RESID 96 (E): CB 29.800 29.800 29.373 0.427
RESID 96 (E): H 8.040 8.040 8.286 -0.246
RESID 97 (H): N 119.900 119.900 122.892 -2.992
RESID 97 (H): HA 4.033 4.033 4.544 -0.511
RESID 97 (H): C 175.300 175.300 175.938 -0.638
RESID 97 (H): CA 56.700 56.700 58.081 -1.381
RESID 97 (H): CB 31.100 31.100 30.395 0.705
RESID 97 (H): H 8.127 8.127 8.842 -0.715
N HA C CA CB H
RESID 3 (K): 1.769 -0.165 2.493 -0.365 -1.100 0.467
RESID 4 (N): 0.135 -1.052 0.222 -0.720 -3.023 0.137
RESID 5 (T): -5.782 -0.012 -1.454 -1.272 1.563 0.710
RESID 6 (V): -7.316 0.165 -3.135 -0.722 -0.900 -0.373
RESID 7 (V): 1.360 -0.212 0.758 0.214 -0.142 0.202
RESID 8 (R): 0.176 -0.042 -0.245 0.799 -0.806 0.066
RESID 9 (G): 1.328 ----- -0.898 -0.094 ----- 0.250
RESID 10 (L): -4.490 -0.138 0.066 0.048 0.471 -0.406
RESID 11 (E): 1.777 0.175 0.248 -0.346 0.650 0.127
RESID 12 (N): 0.800 0.013 0.750 0.809 -0.444 0.312
RESID 13 (V): 0.193 0.012 0.010 0.826 1.447 0.534
RESID 14 (E): -0.229 0.190 -0.179 0.036 -1.073 -0.074
RESID 15 (A): -0.797 0.025 -0.302 -1.786 1.446 0.482
RESID 16 (L): -3.060 0.064 -0.614 -0.750 0.838 -0.056
RESID 17 (E): 0.440 0.257 -1.227 0.030 -0.287 -0.053
RESID 18 (G): 2.325 ----- 1.078 -0.065 ----- 1.330
RESID 19 (G): 9.885 ----- -1.622 -0.136 ----- 1.044
RESID 20 (E): -2.738 0.419 1.023 -0.683 0.814 -0.611
RESID 21 (A): -1.131 -0.083 -1.937 0.115 3.463 0.813
RESID 22 (L): 0.577 0.596 -0.495 -0.105 3.547 -0.511
RESID 23 (F): 0.589 0.692 -1.488 0.247 2.693 1.007
RESID 24 (E): -3.397 0.704 -0.514 -0.820 2.796 -0.083
RESID 25 (C): -3.119 0.086 -1.311 -1.526 -0.199 0.713
RESID 26 (Q): -1.939 0.451 -0.195 -0.892 0.987 0.074
RESID 27 (L): 6.748 0.176 0.768 0.599 -0.532 1.220
RESID 28 (S): -3.866 -0.416 2.838 2.781 0.780 0.500
RESID 29 (Q): -1.900 0.513 -1.166 -1.852 0.323 0.526
RESID 30 (P): ----- -0.664 ----- 0.397 2.049 -----
RESID 31 (E): 2.651 0.015 -0.390 0.519 -0.484 -0.406
RESID 32 (V): -6.699 -0.411 1.016 -1.175 -0.792 -0.303
RESID 33 (A): -6.864 0.420 1.366 1.066 2.414 -0.150
RESID 34 (A): 0.996 -0.231 1.739 -0.202 -0.605 0.402
RESID 35 (H): ----- -0.782 ----- -0.096 -0.832 -----
RESID 36 (T): -3.218 -0.471 -2.497 0.181 2.078 0.027
RESID 37 (W): -4.762 0.197 1.919 -0.222 -0.350 -0.222
RESID 38 (L): -7.740 -0.346 0.106 -0.382 2.723 1.402
RESID 39 (L): -1.898 -0.049 0.991 -1.099 -1.887 0.007
RESID 40 (D): 5.863 -0.314 -1.723 2.621 -2.329 1.714
RESID 41 (D): 3.101 -0.050 ----- ----- ----- -1.389
RESID 42 (E): 3.580 0.202 -0.144 -0.296 -1.029 -0.249
RESID 43 (P): ----- 0.597 ----- 0.156 -0.293 -----
RESID 44 (V): -1.216 0.153 -1.375 -0.922 4.709 0.102
RESID 45 (R): 0.081 0.555 -1.840 -2.515 -1.031 0.248
RESID 46 (T): 5.764 0.346 0.520 0.331 1.147 0.622
RESID 47 (S): 5.814 0.062 -0.455 1.280 0.769 1.277
RESID 48 (E): -1.086 0.069 -0.115 0.124 -0.357 0.424
RESID 49 (N): -1.417 0.387 -0.339 -0.602 2.133 0.083
RESID 50 (A): 4.703 0.783 -0.089 -0.085 1.020 -0.056
RESID 51 (E): 2.257 0.004 -0.173 -0.189 1.236 0.782
RESID 52 (V): 1.845 0.527 -0.064 -0.026 0.584 -0.198
RESID 53 (V): 4.636 0.108 1.733 -0.121 1.933 0.766
RESID 54 (F): 1.243 0.019 0.249 0.971 -0.692 0.134
RESID 55 (F): -0.067 0.261 1.780 -0.954 1.435 1.263
RESID 56 (E): 1.494 -0.020 1.851 -1.675 -0.986 0.714
RESID 57 (N): -1.031 -0.288 -2.048 0.610 0.953 0.288
RESID 58 (G): 1.683 ----- ----- -0.657 ----- -0.682
RESID 59 (L): 2.354 -0.040 -0.405 1.172 0.915 0.025
RESID 60 (R): -1.906 0.417 -0.446 0.048 0.100 -0.095
RESID 61 (H): 1.589 -0.093 -0.075 0.909 4.718 0.310
RESID 62 (L): -3.048 0.291 -0.813 1.793 1.427 0.590
RESID 63 (L): -4.093 -0.205 -0.615 -0.658 -1.859 0.189
RESID 64 (L): -0.488 -0.265 0.460 0.587 -0.085 1.029
RESID 65 (L): 0.947 0.366 -0.595 -0.615 0.862 1.103
RESID 66 (K): -0.163 0.231 -0.467 -0.737 0.619 0.017
RESID 67 (N): -1.206 -0.322 1.085 -0.194 -0.106 -0.053
RESID 68 (L): -4.557 -0.263 0.553 0.881 2.626 -0.113
RESID 69 (R): -4.223 0.232 -0.145 -1.091 0.515 0.936
RESID 70 (P): ----- -0.162 -0.488 0.384 -0.526 -----
RESID 71 (Q): -2.803 0.310 -2.030 -1.610 -0.198 0.412
RESID 72 (D): 1.856 0.568 -1.606 -0.316 0.790 0.505
RESID 73 (S): -2.075 0.792 2.066 0.884 1.190 -0.528
RESID 74 (C): -1.547 0.412 -1.527 -0.602 -1.200 0.575
RESID 75 (R): 0.796 -0.137 0.771 -0.574 -0.555 -0.476
RESID 76 (V): 6.591 0.192 0.740 0.685 -0.126 1.174
RESID 77 (T): 6.030 0.259 -0.946 1.508 0.643 0.550
RESID 78 (F): 2.404 0.312 -0.023 0.995 -1.889 0.519
RESID 79 (L): -2.197 0.435 0.825 -0.406 2.615 -0.129
RESID 80 (A): -6.034 -0.133 -0.052 1.893 1.819 0.621
RESID 81 (G): 4.184 ----- 0.740 1.907 ----- 1.509
RESID 82 (D): 5.353 0.144 -0.624 -1.959 -0.160 0.325
RESID 83 (M): 3.549 -0.087 -0.093 0.345 0.765 0.620
RESID 84 (V): -1.696 0.379 -0.581 0.152 0.846 -0.293
RESID 85 (T): 1.059 -0.367 -2.575 -0.383 -1.094 0.338
RESID 86 (S): -0.718 0.768 -0.563 -0.894 0.272 -0.333
RESID 87 (A): -1.296 -0.277 -0.773 0.154 0.661 0.822
RESID 88 (F): -3.529 0.429 0.503 0.618 0.218 0.358
RESID 89 (L): 4.344 0.691 1.144 0.196 -1.478 2.772
RESID 90 (T): 8.191 -0.623 -0.769 0.858 -0.288 0.405
RESID 91 (V): 0.997 -0.597 -0.017 -0.798 8.254 0.466
RESID 92 (R): -0.570 -0.372 -0.187 -0.146 -0.820 0.647
RESID 93 (G): 2.299 ----- -0.637 -0.054 ----- -0.086
RESID 95 (L): ----- -0.425 0.120 -0.457 1.276 -----
RESID 96 (E): 1.885 0.040 0.762 0.932 0.427 -0.246
RESID 97 (H): -2.992 -0.511 -0.638 -1.381 0.705 -0.715
DATA CS_STAT_INFO N RMS: 3.532 ppm Count: 90 Average Difference: -0.093 +/- 3.550 ppm
DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 101 Average Difference: -0.084 +/- 0.390 ppm
DATA CS_STAT_INFO C RMS: 1.147 ppm Count: 90 Average Difference: 0.128 +/- 1.146 ppm
DATA CS_STAT_INFO CA RMS: 0.953 ppm Count: 94 Average Difference: 0.054 +/- 0.957 ppm
DATA CS_STAT_INFO CB RMS: 1.758 ppm Count: 88 Average Difference: -0.537 +/- 1.684 ppm
DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 90 Average Difference: -0.317 +/- 0.620 ppm