For BMRB entry 19947:
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For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.549 0.271
RESID 2 (P): CA 61.900 61.900 62.193 -0.293
RESID 2 (P): CB 30.700 30.700 31.584 -0.884
RESID 3 (P): HA 4.540 4.540 4.405 0.135
RESID 3 (P): CA 62.900 62.900 62.546 0.354
RESID 3 (P): CB 32.100 32.100 32.133 -0.033
RESID 4 (V): N 121.900 121.900 122.453 -0.553
RESID 4 (V): HA 4.200 4.200 4.145 0.055
RESID 4 (V): CA 62.300 62.300 62.233 0.068
RESID 4 (V): CB 32.800 32.800 29.561 3.239
RESID 4 (V): H 8.330 8.330 8.341 -0.011
RESID 5 (C): N 120.900 120.900 125.913 -5.013
RESID 5 (C): HA 4.700 4.700 4.430 0.270
RESID 5 (C): CA 53.600 53.600 58.415 -4.815
RESID 5 (C): H 8.500 8.500 8.698 -0.198
RESID 6 (G): N 110.200 110.200 113.870 -3.670
RESID 6 (G): CA 46.300 46.300 44.738 1.562
RESID 6 (G): H 8.490 8.490 8.386 0.104
RESID 7 (N): N 120.100 120.100 117.144 2.956
RESID 7 (N): HA 4.730 4.730 4.362 0.368
RESID 7 (N): CA 53.200 53.200 53.827 -0.627
RESID 7 (N): CB 38.700 38.700 38.889 -0.189
RESID 7 (N): H 8.320 8.320 8.299 0.021
RESID 8 (K): N 121.300 121.300 122.083 -0.783
RESID 8 (K): HA 4.340 4.340 4.272 0.068
RESID 8 (K): CA 56.600 56.600 56.597 0.003
RESID 8 (K): CB 32.900 32.900 31.756 1.144
RESID 8 (K): H 8.260 8.260 8.302 -0.042
RESID 9 (I): N 136.600 136.600 123.494 13.106
RESID 9 (I): HA 4.140 4.140 3.906 0.234
RESID 9 (I): CA 61.300 61.300 62.428 -1.129
RESID 9 (I): CB 38.200 38.200 37.913 0.287
RESID 9 (I): H 8.150 8.150 8.291 -0.141
RESID 10 (L): N 125.700 125.700 122.747 2.953
RESID 10 (L): HA 4.420 4.420 4.440 -0.020
RESID 10 (L): CA 55.200 55.200 55.904 -0.704
RESID 10 (L): CB 42.300 42.300 40.564 1.736
RESID 10 (L): H 8.230 8.230 8.443 -0.213
RESID 11 (E): N 120.600 120.600 113.798 6.802
RESID 11 (E): HA 4.470 4.470 4.171 0.299
RESID 11 (E): CA 55.500 55.500 56.583 -1.083
RESID 11 (E): CB 28.900 28.900 27.959 0.941
RESID 11 (E): H 8.250 8.250 7.954 0.296
RESID 12 (Q): N 121.600 121.600 118.970 2.630
RESID 12 (Q): HA 4.350 4.350 4.461 -0.111
RESID 12 (Q): CA 56.600 56.600 56.009 0.591
RESID 12 (Q): CB 29.200 29.200 29.634 -0.434
RESID 12 (Q): H 8.460 8.460 7.876 0.584
RESID 13 (G): N 110.700 110.700 107.232 3.468
RESID 13 (G): CA 45.700 45.700 45.605 0.095
RESID 13 (G): H 8.660 8.660 8.700 -0.040
RESID 14 (E): N 118.900 118.900 114.487 4.413
RESID 14 (E): HA 4.530 4.530 4.183 0.347
RESID 14 (E): CA 55.600 55.600 56.856 -1.256
RESID 14 (E): CB 29.700 29.700 29.741 -0.041
RESID 14 (E): H 8.230 8.230 8.233 -0.003
RESID 15 (D): N 118.400 118.400 120.118 -1.718
RESID 15 (D): HA 4.990 4.990 4.486 0.504
RESID 15 (D): CA 53.500 53.500 56.984 -3.484
RESID 15 (D): CB 39.700 39.700 41.418 -1.718
RESID 15 (D): H 8.330 8.330 8.485 -0.155
RESID 16 (C): HA 4.340 4.340 4.452 -0.112
RESID 16 (C): H 8.510 8.510 8.120 0.390
RESID 17 (D): N 116.700 116.700 120.852 -4.152
RESID 17 (D): HA 4.740 4.740 4.212 0.528
RESID 17 (D): CA 53.100 53.100 55.992 -2.892
RESID 17 (D): CB 38.600 38.600 39.270 -0.670
RESID 17 (D): H 8.180 8.180 8.873 -0.693
RESID 18 (C): HA 4.730 4.730 3.993 0.737
RESID 18 (C): CB 41.900 41.900 26.605 15.295
RESID 19 (G): H 8.220 8.220 8.603 -0.383
RESID 20 (S): HA 4.920 4.920 4.407 0.513
RESID 20 (S): CA 55.700 55.700 56.923 -1.223
RESID 20 (S): CB 63.500 63.500 63.181 0.319
RESID 20 (S): H 7.830 7.830 8.423 -0.593
RESID 21 (P): HA 4.240 4.240 4.152 0.088
RESID 21 (P): CA 63.400 63.400 65.037 -1.637
RESID 21 (P): CB 31.800 31.800 31.446 0.354
RESID 22 (A): N 119.900 119.900 117.033 2.867
RESID 22 (A): HA 4.220 4.220 4.047 0.173
RESID 22 (A): CA 54.200 54.200 53.787 0.413
RESID 22 (A): CB 18.500 18.500 18.872 -0.372
RESID 22 (A): H 8.180 8.180 8.325 -0.145
RESID 23 (N): N 116.300 116.300 112.673 3.627
RESID 23 (N): HA 4.670 4.670 4.967 -0.297
RESID 23 (N): CA 53.200 53.200 52.993 0.207
RESID 23 (N): CB 39.300 39.300 39.876 -0.576
RESID 23 (N): H 7.960 7.960 8.283 -0.323
RESID 24 (C): HA 4.720 4.720 4.254 0.466
RESID 24 (C): H 8.510 8.510 7.456 1.054
RESID 25 (Q): HA 4.460 4.460 3.943 0.517
RESID 25 (Q): H 8.320 8.320 8.881 -0.561
RESID 26 (D): HA 4.740 4.740 4.609 0.131
RESID 26 (D): H 8.580 8.580 8.049 0.531
RESID 27 (R): HA 4.680 4.680 4.327 0.353
RESID 27 (R): CA 54.700 54.700 56.052 -1.352
RESID 27 (R): H 8.550 8.550 8.400 0.150
RESID 28 (C): HA 4.120 4.120 4.130 -0.010
RESID 28 (C): CA 54.400 54.400 59.139 -4.739
RESID 28 (C): CB 19.000 19.000 23.784 -4.784
RESID 28 (C): H 8.910 8.910 8.058 0.852
RESID 29 (C): N 113.300 113.300 119.013 -5.713
RESID 29 (C): HA 5.010 5.010 4.593 0.417
RESID 29 (C): CA 54.300 54.300 58.565 -4.265
RESID 29 (C): H 7.730 7.730 7.923 -0.193
RESID 30 (N): HA 4.730 4.730 5.061 -0.331
RESID 30 (N): CB 38.700 38.700 40.050 -1.350
RESID 30 (N): H 8.870 8.870 9.008 -0.138
RESID 31 (A): N 129.400 129.400 126.526 2.874
RESID 31 (A): HA 4.120 4.120 4.322 -0.202
RESID 31 (A): CA 54.400 54.400 54.528 -0.128
RESID 31 (A): CB 19.000 19.000 19.131 -0.131
RESID 31 (A): H 8.890 8.890 8.576 0.314
RESID 32 (A): N 116.400 116.400 118.090 -1.690
RESID 32 (A): HA 4.340 4.340 4.340 -0.000
RESID 32 (A): CA 53.800 53.800 53.739 0.061
RESID 32 (A): CB 19.100 19.100 18.407 0.693
RESID 32 (A): H 8.250 8.250 8.300 -0.050
RESID 33 (T): N 104.300 104.300 109.709 -5.409
RESID 33 (T): HA 4.430 4.430 4.400 0.030
RESID 33 (T): CA 60.500 60.500 60.653 -0.153
RESID 33 (T): CB 70.600 70.600 69.958 0.642
RESID 33 (T): H 7.320 7.320 7.378 -0.058
RESID 34 (C): N 123.400 123.400 121.310 2.090
RESID 34 (C): HA 4.170 4.170 4.255 -0.085
RESID 34 (C): CA 56.500 56.500 60.195 -3.695
RESID 34 (C): H 8.710 8.710 8.270 0.440
RESID 35 (K): N 116.900 116.900 116.950 -0.050
RESID 35 (K): HA 4.960 4.960 4.815 0.145
RESID 35 (K): CA 53.900 53.900 55.511 -1.611
RESID 35 (K): CB 35.900 35.900 35.801 0.099
RESID 35 (K): H 7.450 7.450 7.858 -0.408
RESID 36 (L): N 119.300 119.300 117.356 1.944
RESID 36 (L): HA 4.800 4.800 4.748 0.052
RESID 36 (L): CB 42.400 42.400 43.135 -0.735
RESID 36 (L): H 8.290 8.290 8.425 -0.135
RESID 37 (T): HA 4.340 4.340 4.776 -0.436
RESID 37 (T): CA 60.200 60.200 58.707 1.493
RESID 37 (T): CB 67.700 67.700 68.792 -1.092
RESID 37 (T): H 8.380 8.380 8.121 0.259
RESID 38 (P): HA 4.380 4.380 4.114 0.266
RESID 38 (P): CA 64.800 64.800 64.268 0.532
RESID 38 (P): CB 31.500 31.500 31.706 -0.206
RESID 39 (G): N 113.300 113.300 111.145 2.155
RESID 39 (G): CA 45.100 45.100 45.106 -0.006
RESID 39 (G): H 8.830 8.830 8.414 0.416
RESID 40 (S): N 116.700 116.700 117.462 -0.762
RESID 40 (S): HA 4.610 4.610 4.760 -0.150
RESID 40 (S): CA 58.800 58.800 58.240 0.560
RESID 40 (S): CB 63.800 63.800 63.063 0.737
RESID 40 (S): H 8.280 8.280 7.776 0.504
RESID 41 (Q): N 120.600 120.600 124.758 -4.158
RESID 41 (Q): HA 4.110 4.110 4.048 0.062
RESID 41 (Q): CA 55.200 55.200 57.451 -2.251
RESID 41 (Q): CB 31.100 31.100 29.053 2.047
RESID 41 (Q): H 9.190 9.190 7.920 1.270
RESID 42 (C): N 113.200 113.200 116.479 -3.279
RESID 42 (C): HA 4.630 4.630 4.510 0.120
RESID 42 (C): CA 53.700 53.700 57.238 -3.538
RESID 42 (C): CB 45.500 45.500 29.952 15.548
RESID 42 (C): H 7.710 7.710 7.849 -0.139
RESID 43 (N): N 114.200 114.200 122.745 -8.545
RESID 43 (N): HA 4.940 4.940 4.621 0.319
RESID 43 (N): CA 53.000 53.000 54.848 -1.848
RESID 43 (N): CB 39.300 39.300 38.878 0.422
RESID 43 (N): H 8.870 8.870 8.629 0.241
RESID 44 (Y): N 118.400 118.400 114.661 3.739
RESID 44 (Y): HA 4.850 4.850 4.597 0.253
RESID 44 (Y): CA 55.300 55.300 57.871 -2.571
RESID 44 (Y): CB 40.700 40.700 39.770 0.930
RESID 44 (Y): H 7.840 7.840 7.266 0.574
RESID 45 (G): N 110.600 110.600 108.074 2.526
RESID 45 (G): CA 44.000 44.000 44.924 -0.924
RESID 45 (G): H 7.960 7.960 8.234 -0.274
RESID 46 (E): N 120.700 120.700 120.097 0.603
RESID 46 (E): HA 4.280 4.280 4.118 0.162
RESID 46 (E): CA 58.500 58.500 59.231 -0.731
RESID 46 (E): CB 29.300 29.300 30.057 -0.757
RESID 46 (E): H 9.160 9.160 8.707 0.453
RESID 47 (C): N 112.400 112.400 117.789 -5.389
RESID 47 (C): HA 4.850 4.850 4.664 0.186
RESID 47 (C): CA 57.100 57.100 58.013 -0.913
RESID 47 (C): CB 41.200 41.200 26.010 15.190
RESID 47 (C): H 8.510 8.510 7.541 0.969
RESID 48 (C): N 123.200 123.200 120.522 2.678
RESID 48 (C): HA 5.160 5.160 5.106 0.054
RESID 48 (C): CA 54.700 54.700 58.188 -3.488
RESID 48 (C): CB 45.700 45.700 29.059 16.641
RESID 48 (C): H 7.810 7.810 7.645 0.165
RESID 49 (D): N 127.400 127.400 123.717 3.683
RESID 49 (D): HA 4.890 4.890 4.989 -0.099
RESID 49 (D): CA 53.500 53.500 53.637 -0.137
RESID 49 (D): CB 42.400 42.400 44.247 -1.847
RESID 49 (D): H 9.670 9.670 8.457 1.213
RESID 50 (Q): N 127.000 127.000 122.456 4.544
RESID 50 (Q): HA 3.940 3.940 3.978 -0.038
RESID 50 (Q): CA 56.800 56.800 58.853 -2.053
RESID 50 (Q): CB 26.500 26.500 27.967 -1.467
RESID 50 (Q): H 9.450 9.450 8.916 0.534
RESID 51 (C): N 106.100 106.100 117.742 -11.642
RESID 51 (C): HA 4.760 4.760 4.804 -0.044
RESID 51 (C): CB 43.200 43.200 28.526 14.674
RESID 51 (C): H 8.700 8.700 8.203 0.497
RESID 52 (R): N 121.000 121.000 119.154 1.846
RESID 52 (R): HA 4.690 4.690 4.460 0.230
RESID 52 (R): CA 55.400 55.400 54.925 0.476
RESID 52 (R): CB 33.100 33.100 34.524 -1.424
RESID 52 (R): H 7.960 7.960 7.812 0.148
RESID 53 (F): N 120.300 120.300 120.670 -0.370
RESID 53 (F): HA 5.050 5.050 5.204 -0.154
RESID 53 (F): CA 56.100 56.100 56.751 -0.651
RESID 53 (F): CB 38.200 38.200 39.149 -0.949
RESID 53 (F): H 8.400 8.400 8.376 0.024
RESID 54 (K): N 123.300 123.300 124.943 -1.643
RESID 54 (K): HA 4.250 4.250 4.186 0.064
RESID 54 (K): CA 57.500 57.500 55.637 1.863
RESID 54 (K): CB 34.300 34.300 31.303 2.997
RESID 54 (K): H 8.540 8.540 8.315 0.225
RESID 55 (K): N 119.400 119.400 124.719 -5.319
RESID 55 (K): HA 4.110 4.110 3.939 0.171
RESID 55 (K): CA 56.500 56.500 56.811 -0.311
RESID 55 (K): CB 33.400 33.400 33.255 0.145
RESID 55 (K): H 8.440 8.440 8.008 0.431
RESID 56 (A): N 126.700 126.700 127.471 -0.771
RESID 56 (A): HA 3.920 3.920 4.037 -0.117
RESID 56 (A): CA 52.900 52.900 53.573 -0.673
RESID 56 (A): CB 18.100 18.100 18.516 -0.416
RESID 56 (A): H 8.930 8.930 8.645 0.285
RESID 57 (G): N 109.300 109.300 111.449 -2.149
RESID 57 (G): CA 45.100 45.100 44.853 0.247
RESID 57 (G): H 8.460 8.460 8.444 0.017
RESID 58 (T): N 117.200 117.200 119.941 -2.741
RESID 58 (T): HA 4.260 4.260 4.394 -0.134
RESID 58 (T): CA 63.300 63.300 63.461 -0.161
RESID 58 (T): CB 69.600 69.600 68.938 0.662
RESID 58 (T): H 7.660 7.660 7.812 -0.152
RESID 59 (V): N 130.400 130.400 127.282 3.118
RESID 59 (V): HA 3.900 3.900 3.594 0.306
RESID 59 (V): CA 64.400 64.400 63.114 1.286
RESID 59 (V): CB 31.900 31.900 31.707 0.193
RESID 59 (V): H 9.190 9.190 8.687 0.503
RESID 60 (C): N 121.800 121.800 126.022 -4.222
RESID 60 (C): HA 5.050 5.050 4.566 0.484
RESID 60 (C): CA 54.400 54.400 58.003 -3.603
RESID 60 (C): CB 43.000 43.000 27.497 15.503
RESID 60 (C): H 9.130 9.130 8.147 0.983
RESID 61 (R): N 124.100 124.100 117.186 6.914
RESID 61 (R): HA 4.360 4.360 4.654 -0.294
RESID 61 (R): CA 56.800 56.800 55.053 1.747
RESID 61 (R): CB 32.800 32.800 33.803 -1.004
RESID 61 (R): H 7.580 7.580 7.370 0.210
RESID 62 (I): N 126.200 126.200 116.246 9.954
RESID 62 (I): HA 4.090 4.090 4.499 -0.409
RESID 62 (I): CA 60.300 60.300 60.856 -0.556
RESID 62 (I): CB 38.700 38.700 41.361 -2.661
RESID 62 (I): H 8.490 8.490 8.341 0.149
RESID 63 (A): N 129.400 129.400 131.878 -2.478
RESID 63 (A): HA 4.310 4.310 4.358 -0.048
RESID 63 (A): CA 51.900 51.900 54.350 -2.450
RESID 63 (A): CB 20.600 20.600 19.520 1.080
RESID 63 (A): H 8.100 8.100 8.643 -0.543
RESID 64 (R): N 120.500 120.500 121.149 -0.649
RESID 64 (R): HA 4.290 4.290 4.513 -0.223
RESID 64 (R): CA 56.200 56.200 55.951 0.249
RESID 64 (R): CB 30.500 30.500 30.190 0.310
RESID 64 (R): H 8.140 8.140 8.865 -0.725
RESID 65 (G): N 110.500 110.500 112.700 -2.200
RESID 65 (G): CA 45.100 45.100 44.607 0.493
RESID 65 (G): H 8.040 8.040 8.431 -0.391
RESID 66 (D): N 120.700 120.700 119.614 1.086
RESID 66 (D): HA 4.610 4.610 4.431 0.179
RESID 66 (D): CA 53.300 53.300 53.515 -0.215
RESID 66 (D): CB 37.600 37.600 40.208 -2.608
RESID 66 (D): H 8.380 8.380 7.203 1.177
RESID 67 (W): N 120.100 120.100 123.395 -3.295
RESID 67 (W): HA 4.760 4.760 4.999 -0.239
RESID 67 (W): CA 57.200 57.200 57.939 -0.739
RESID 67 (W): CB 29.100 29.100 29.335 -0.235
RESID 67 (W): H 7.950 7.950 7.811 0.139
RESID 68 (N): N 118.400 118.400 117.916 0.484
RESID 68 (N): HA 4.790 4.790 4.959 -0.169
RESID 68 (N): CA 52.800 52.800 53.654 -0.855
RESID 68 (N): CB 39.300 39.300 40.443 -1.143
RESID 68 (N): H 8.180 8.180 8.717 -0.537
RESID 69 (D): N 118.500 118.500 118.937 -0.437
RESID 69 (D): HA 4.620 4.620 4.422 0.198
RESID 69 (D): CA 53.200 53.200 56.089 -2.889
RESID 69 (D): CB 38.000 38.000 41.211 -3.211
RESID 69 (D): H 8.130 8.130 8.609 -0.479
RESID 70 (D): N 120.500 120.500 121.178 -0.678
RESID 70 (D): HA 5.100 5.100 5.027 0.073
RESID 70 (D): CA 52.500 52.500 53.605 -1.105
RESID 70 (D): CB 42.600 42.600 42.035 0.565
RESID 70 (D): H 8.140 8.140 8.196 -0.056
RESID 71 (Y): N 118.900 118.900 124.140 -5.240
RESID 71 (Y): HA 5.210 5.210 4.878 0.332
RESID 71 (Y): CA 56.300 56.300 57.142 -0.842
RESID 71 (Y): CB 42.200 42.200 42.869 -0.669
RESID 71 (Y): H 8.450 8.450 8.290 0.160
RESID 72 (C): N 119.800 119.800 120.883 -1.083
RESID 72 (C): HA 4.900 4.900 4.541 0.359
RESID 72 (C): CA 53.400 53.400 58.987 -5.587
RESID 72 (C): CB 37.200 37.200 28.877 8.323
RESID 72 (C): H 9.330 9.330 8.482 0.848
RESID 73 (T): N 112.700 112.700 114.105 -1.405
RESID 73 (T): HA 4.430 4.430 4.426 0.004
RESID 73 (T): CA 62.300 62.300 60.934 1.366
RESID 73 (T): CB 71.300 71.300 69.686 1.614
RESID 73 (T): H 9.980 9.980 8.717 1.263
RESID 74 (G): N 111.500 111.500 110.267 1.233
RESID 74 (G): CA 45.300 45.300 46.481 -1.181
RESID 74 (G): H 8.580 8.580 7.734 0.846
RESID 75 (K): N 115.900 115.900 116.834 -0.934
RESID 75 (K): HA 4.140 4.140 4.504 -0.364
RESID 75 (K): CA 54.800 54.800 55.626 -0.826
RESID 75 (K): CB 34.200 34.200 34.219 -0.019
RESID 75 (K): H 7.900 7.900 7.597 0.303
RESID 76 (S): N 111.000 111.000 112.570 -1.570
RESID 76 (S): HA 4.160 4.160 3.870 0.290
RESID 76 (S): CA 61.400 61.400 56.835 4.565
RESID 76 (S): CB 64.300 64.300 65.474 -1.174
RESID 76 (S): H 6.520 6.520 6.837 -0.317
RESID 77 (S): N 117.100 117.100 114.512 2.588
RESID 77 (S): HA 4.220 4.220 4.497 -0.277
RESID 77 (S): CA 59.800 59.800 59.262 0.538
RESID 77 (S): CB 64.400 64.400 63.831 0.569
RESID 77 (S): H 9.030 9.030 8.216 0.814
RESID 78 (D): N 122.100 122.100 122.333 -0.233
RESID 78 (D): HA 4.930 4.930 4.701 0.229
RESID 78 (D): CA 52.400 52.400 53.656 -1.256
RESID 78 (D): CB 40.800 40.800 44.157 -3.357
RESID 78 (D): H 8.340 8.340 7.348 0.992
RESID 79 (C): N 122.200 122.200 121.767 0.433
RESID 79 (C): HA 5.320 5.320 4.883 0.437
RESID 79 (C): CA 52.000 52.000 55.486 -3.486
RESID 79 (C): CB 39.300 39.300 27.852 11.448
RESID 79 (C): H 8.960 8.960 8.226 0.734
RESID 80 (P): HA 4.410 4.410 4.086 0.324
RESID 80 (P): CA 63.500 63.500 62.940 0.560
RESID 80 (P): CB 32.400 32.400 32.755 -0.354
RESID 81 (W): N 120.500 120.500 121.413 -0.913
RESID 81 (W): HA 4.550 4.550 4.251 0.299
RESID 81 (W): CA 56.400 56.400 57.984 -1.584
RESID 81 (W): CB 29.500 29.500 28.608 0.892
RESID 81 (W): H 8.400 8.400 7.546 0.854
RESID 82 (N): N 120.400 120.400 114.658 5.742
RESID 82 (N): HA 4.750 4.750 4.509 0.241
RESID 82 (N): CA 53.100 53.100 53.655 -0.555
RESID 82 (N): CB 39.000 39.000 37.267 1.733
RESID 82 (N): H 8.040 8.040 8.256 -0.216
N HA C CA CB H
RESID 3 (P): ----- 0.135 ----- 0.354 -0.033 -----
RESID 4 (V): -0.553 0.055 ----- 0.068 3.239 -0.011
RESID 5 (C): -5.013 0.270 ----- -4.815 ----- -0.198
RESID 6 (G): -3.670 ----- ----- 1.562 ----- 0.104
RESID 7 (N): 2.956 0.368 ----- -0.627 -0.189 0.021
RESID 8 (K): -0.783 0.068 ----- 0.003 1.144 -0.042
RESID 9 (I): 13.106 0.234 ----- -1.129 0.287 -0.141
RESID 10 (L): 2.953 -0.020 ----- -0.704 1.736 -0.213
RESID 11 (E): 6.802 0.299 ----- -1.083 0.941 0.296
RESID 12 (Q): 2.630 -0.111 ----- 0.591 -0.434 0.584
RESID 13 (G): 3.468 ----- ----- 0.095 ----- -0.040
RESID 14 (E): 4.413 0.347 ----- -1.256 -0.041 -0.003
RESID 15 (D): -1.718 0.504 ----- -3.484 -1.718 -0.155
RESID 16 (C): ----- -0.112 ----- ----- ----- 0.390
RESID 17 (D): -4.152 0.528 ----- -2.892 -0.670 -0.693
RESID 18 (C): ----- 0.737 ----- ----- 15.295 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.383
RESID 20 (S): ----- 0.513 ----- -1.223 0.319 -0.593
RESID 21 (P): ----- 0.088 ----- -1.637 0.354 -----
RESID 22 (A): 2.867 0.173 ----- 0.413 -0.372 -0.145
RESID 23 (N): 3.627 -0.297 ----- 0.207 -0.576 -0.323
RESID 24 (C): ----- 0.466 ----- ----- ----- 1.054
RESID 25 (Q): ----- 0.517 ----- ----- ----- -0.561
RESID 26 (D): ----- 0.131 ----- ----- ----- 0.531
RESID 27 (R): ----- 0.353 ----- -1.352 ----- 0.150
RESID 28 (C): ----- -0.010 ----- -4.739 -4.784 0.852
RESID 29 (C): -5.713 0.417 ----- -4.265 ----- -0.193
RESID 30 (N): ----- -0.331 ----- ----- -1.350 -0.138
RESID 31 (A): 2.874 -0.202 ----- -0.128 -0.131 0.314
RESID 32 (A): -1.690 -0.000 ----- 0.061 0.693 -0.050
RESID 33 (T): -5.409 0.030 ----- -0.153 0.642 -0.058
RESID 34 (C): 2.090 -0.085 ----- -3.695 ----- 0.440
RESID 35 (K): -0.050 0.145 ----- -1.611 0.099 -0.408
RESID 36 (L): 1.944 0.052 ----- ----- -0.735 -0.135
RESID 37 (T): ----- -0.436 ----- 1.493 -1.092 0.259
RESID 38 (P): ----- 0.266 ----- 0.532 -0.206 -----
RESID 39 (G): 2.155 ----- ----- -0.006 ----- 0.416
RESID 40 (S): -0.762 -0.150 ----- 0.560 0.737 0.504
RESID 41 (Q): -4.158 0.062 ----- -2.251 2.047 1.270
RESID 42 (C): -3.279 0.120 ----- -3.538 15.548 -0.139
RESID 43 (N): -8.545 0.319 ----- -1.848 0.422 0.241
RESID 44 (Y): 3.739 0.253 ----- -2.571 0.930 0.574
RESID 45 (G): 2.526 ----- ----- -0.924 ----- -0.274
RESID 46 (E): 0.603 0.162 ----- -0.731 -0.757 0.453
RESID 47 (C): -5.389 0.186 ----- -0.913 15.190 0.969
RESID 48 (C): 2.678 0.054 ----- -3.488 16.641 0.165
RESID 49 (D): 3.683 -0.099 ----- -0.137 -1.847 1.213
RESID 50 (Q): 4.544 -0.038 ----- -2.053 -1.467 0.534
RESID 51 (C): -11.642 -0.044 ----- ----- 14.674 0.497
RESID 52 (R): 1.846 0.230 ----- 0.476 -1.424 0.148
RESID 53 (F): -0.370 -0.154 ----- -0.651 -0.949 0.024
RESID 54 (K): -1.643 0.064 ----- 1.863 2.997 0.225
RESID 55 (K): -5.319 0.171 ----- -0.311 0.145 0.431
RESID 56 (A): -0.771 -0.117 ----- -0.673 -0.416 0.285
RESID 57 (G): -2.149 ----- ----- 0.247 ----- 0.017
RESID 58 (T): -2.741 -0.134 ----- -0.161 0.662 -0.152
RESID 59 (V): 3.118 0.306 ----- 1.286 0.193 0.503
RESID 60 (C): -4.222 0.484 ----- -3.603 15.503 0.983
RESID 61 (R): 6.914 -0.294 ----- 1.747 -1.004 0.210
RESID 62 (I): 9.954 -0.409 ----- -0.556 -2.661 0.149
RESID 63 (A): -2.478 -0.048 ----- -2.450 1.080 -0.543
RESID 64 (R): -0.649 -0.223 ----- 0.249 0.310 -0.725
RESID 65 (G): -2.200 ----- ----- 0.493 ----- -0.391
RESID 66 (D): 1.086 0.179 ----- -0.215 -2.608 1.177
RESID 67 (W): -3.295 -0.239 ----- -0.739 -0.235 0.139
RESID 68 (N): 0.484 -0.169 ----- -0.855 -1.143 -0.537
RESID 69 (D): -0.437 0.198 ----- -2.889 -3.211 -0.479
RESID 70 (D): -0.678 0.073 ----- -1.105 0.565 -0.056
RESID 71 (Y): -5.240 0.332 ----- -0.842 -0.669 0.160
RESID 72 (C): -1.083 0.359 ----- -5.587 8.323 0.848
RESID 73 (T): -1.405 0.004 ----- 1.366 1.614 1.263
RESID 74 (G): 1.233 ----- ----- -1.181 ----- 0.846
RESID 75 (K): -0.934 -0.364 ----- -0.826 -0.019 0.303
RESID 76 (S): -1.570 0.290 ----- 4.565 -1.174 -0.317
RESID 77 (S): 2.588 -0.277 ----- 0.538 0.569 0.814
RESID 78 (D): -0.233 0.229 ----- -1.256 -3.357 0.992
RESID 79 (C): 0.433 0.437 ----- -3.486 11.448 0.734
RESID 80 (P): ----- 0.324 ----- 0.560 -0.354 -----
RESID 81 (W): -0.913 0.299 ----- -1.584 0.892 0.854
RESID 82 (N): 5.742 0.241 ----- -0.555 1.733 -0.216
DATA CS_STAT_INFO N RMS: 4.098 ppm Count: 65 Average Difference: -0.034 +/- 4.129 ppm
DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 89 Average Difference: -0.149 +/- 0.279 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.964 ppm Count: 72 Average Difference: 0.885 +/- 1.765 ppm
DATA CS_STAT_INFO CB RMS: 5.204 ppm Count: 65 Average Difference: -1.546 +/- 5.008 ppm
DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 75 Average Difference: -0.195 +/- 0.500 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.647 0.173
RESID 2 (P): CA 61.900 61.900 62.265 -0.365
RESID 2 (P): CB 30.700 30.700 31.612 -0.912
RESID 3 (P): HA 4.540 4.540 4.446 0.094
RESID 3 (P): CA 62.900 62.900 62.383 0.518
RESID 3 (P): CB 32.100 32.100 32.378 -0.278
RESID 4 (V): N 121.900 121.900 122.942 -1.042
RESID 4 (V): HA 4.200 4.200 4.163 0.037
RESID 4 (V): CA 62.300 62.300 61.847 0.452
RESID 4 (V): CB 32.800 32.800 29.795 3.005
RESID 4 (V): H 8.330 8.330 8.309 0.021
RESID 5 (C): N 120.900 120.900 127.153 -6.253
RESID 5 (C): HA 4.700 4.700 4.342 0.358
RESID 5 (C): CA 53.600 53.600 59.452 -5.852
RESID 5 (C): H 8.500 8.500 8.495 0.005
RESID 6 (G): N 110.200 110.200 114.095 -3.895
RESID 6 (G): CA 46.300 46.300 44.778 1.522
RESID 6 (G): H 8.490 8.490 8.407 0.083
RESID 7 (N): N 120.100 120.100 117.291 2.809
RESID 7 (N): HA 4.730 4.730 4.358 0.372
RESID 7 (N): CA 53.200 53.200 54.686 -1.486
RESID 7 (N): CB 38.700 38.700 39.430 -0.730
RESID 7 (N): H 8.320 8.320 8.162 0.158
RESID 8 (K): N 121.300 121.300 119.767 1.533
RESID 8 (K): HA 4.340 4.340 4.343 -0.003
RESID 8 (K): CA 56.600 56.600 56.886 -0.286
RESID 8 (K): CB 32.900 32.900 31.914 0.986
RESID 8 (K): H 8.260 8.260 8.273 -0.013
RESID 9 (I): N 136.600 136.600 123.146 13.454
RESID 9 (I): HA 4.140 4.140 3.988 0.152
RESID 9 (I): CA 61.300 61.300 62.143 -0.843
RESID 9 (I): CB 38.200 38.200 37.789 0.411
RESID 9 (I): H 8.150 8.150 8.769 -0.619
RESID 10 (L): N 125.700 125.700 124.307 1.393
RESID 10 (L): HA 4.420 4.420 4.413 0.007
RESID 10 (L): CA 55.200 55.200 55.858 -0.658
RESID 10 (L): CB 42.300 42.300 40.547 1.753
RESID 10 (L): H 8.230 8.230 8.327 -0.097
RESID 11 (E): N 120.600 120.600 113.134 7.466
RESID 11 (E): HA 4.470 4.470 4.140 0.330
RESID 11 (E): CA 55.500 55.500 56.813 -1.313
RESID 11 (E): CB 28.900 28.900 28.154 0.746
RESID 11 (E): H 8.250 8.250 7.921 0.329
RESID 12 (Q): N 121.600 121.600 119.232 2.368
RESID 12 (Q): HA 4.350 4.350 4.470 -0.120
RESID 12 (Q): CA 56.600 56.600 56.011 0.589
RESID 12 (Q): CB 29.200 29.200 29.372 -0.171
RESID 12 (Q): H 8.460 8.460 7.776 0.684
RESID 13 (G): N 110.700 110.700 106.906 3.794
RESID 13 (G): CA 45.700 45.700 45.805 -0.105
RESID 13 (G): H 8.660 8.660 8.633 0.027
RESID 14 (E): N 118.900 118.900 114.856 4.044
RESID 14 (E): HA 4.530 4.530 4.141 0.389
RESID 14 (E): CA 55.600 55.600 56.864 -1.264
RESID 14 (E): CB 29.700 29.700 29.654 0.046
RESID 14 (E): H 8.230 8.230 8.250 -0.020
RESID 15 (D): N 118.400 118.400 120.194 -1.794
RESID 15 (D): HA 4.990 4.990 4.470 0.520
RESID 15 (D): CA 53.500 53.500 57.184 -3.684
RESID 15 (D): CB 39.700 39.700 41.345 -1.645
RESID 15 (D): H 8.330 8.330 8.469 -0.139
RESID 16 (C): HA 4.340 4.340 4.491 -0.151
RESID 16 (C): H 8.510 8.510 7.941 0.569
RESID 17 (D): N 116.700 116.700 120.353 -3.653
RESID 17 (D): HA 4.740 4.740 4.226 0.514
RESID 17 (D): CA 53.100 53.100 55.733 -2.633
RESID 17 (D): CB 38.600 38.600 39.117 -0.517
RESID 17 (D): H 8.180 8.180 8.890 -0.710
RESID 18 (C): HA 4.730 4.730 3.964 0.766
RESID 18 (C): CB 41.900 41.900 26.896 15.004
RESID 19 (G): H 8.220 8.220 8.587 -0.367
RESID 20 (S): HA 4.920 4.920 4.430 0.490
RESID 20 (S): CA 55.700 55.700 57.788 -2.088
RESID 20 (S): CB 63.500 63.500 62.982 0.518
RESID 20 (S): H 7.830 7.830 8.389 -0.559
RESID 21 (P): HA 4.240 4.240 4.108 0.132
RESID 21 (P): CA 63.400 63.400 65.582 -2.182
RESID 21 (P): CB 31.800 31.800 31.336 0.464
RESID 22 (A): N 119.900 119.900 119.004 0.896
RESID 22 (A): HA 4.220 4.220 4.122 0.098
RESID 22 (A): CA 54.200 54.200 54.020 0.180
RESID 22 (A): CB 18.500 18.500 18.417 0.083
RESID 22 (A): H 8.180 8.180 8.415 -0.235
RESID 23 (N): N 116.300 116.300 112.424 3.876
RESID 23 (N): HA 4.670 4.670 4.990 -0.320
RESID 23 (N): CA 53.200 53.200 51.926 1.274
RESID 23 (N): CB 39.300 39.300 40.133 -0.833
RESID 23 (N): H 7.960 7.960 8.203 -0.243
RESID 24 (C): HA 4.720 4.720 4.585 0.135
RESID 24 (C): H 8.510 8.510 8.281 0.229
RESID 25 (Q): HA 4.460 4.460 3.891 0.569
RESID 25 (Q): H 8.320 8.320 8.704 -0.384
RESID 26 (D): HA 4.740 4.740 4.602 0.138
RESID 26 (D): H 8.580 8.580 8.657 -0.077
RESID 27 (R): HA 4.680 4.680 4.377 0.303
RESID 27 (R): CA 54.700 54.700 58.023 -3.323
RESID 27 (R): H 8.550 8.550 8.517 0.033
RESID 28 (C): HA 4.120 4.120 4.742 -0.622
RESID 28 (C): CA 54.400 54.400 58.355 -3.955
RESID 28 (C): CB 19.000 19.000 26.863 -7.863
RESID 28 (C): H 8.910 8.910 8.414 0.496
RESID 29 (C): N 113.300 113.300 120.471 -7.171
RESID 29 (C): HA 5.010 5.010 4.636 0.374
RESID 29 (C): CA 54.300 54.300 57.697 -3.397
RESID 29 (C): H 7.730 7.730 7.867 -0.137
RESID 30 (N): HA 4.730 4.730 5.053 -0.323
RESID 30 (N): CB 38.700 38.700 40.223 -1.523
RESID 30 (N): H 8.870 8.870 8.945 -0.075
RESID 31 (A): N 129.400 129.400 126.891 2.509
RESID 31 (A): HA 4.120 4.120 4.344 -0.224
RESID 31 (A): CA 54.400 54.400 54.671 -0.271
RESID 31 (A): CB 19.000 19.000 19.248 -0.248
RESID 31 (A): H 8.890 8.890 8.628 0.262
RESID 32 (A): N 116.400 116.400 118.480 -2.080
RESID 32 (A): HA 4.340 4.340 4.243 0.097
RESID 32 (A): CA 53.800 53.800 53.477 0.323
RESID 32 (A): CB 19.100 19.100 18.880 0.221
RESID 32 (A): H 8.250 8.250 8.325 -0.075
RESID 33 (T): N 104.300 104.300 110.822 -6.522
RESID 33 (T): HA 4.430 4.430 4.364 0.066
RESID 33 (T): CA 60.500 60.500 61.310 -0.810
RESID 33 (T): CB 70.600 70.600 69.167 1.433
RESID 33 (T): H 7.320 7.320 7.591 -0.271
RESID 34 (C): N 123.400 123.400 121.588 1.812
RESID 34 (C): HA 4.170 4.170 4.251 -0.081
RESID 34 (C): CA 56.500 56.500 60.341 -3.841
RESID 34 (C): H 8.710 8.710 8.286 0.424
RESID 35 (K): N 116.900 116.900 116.846 0.054
RESID 35 (K): HA 4.960 4.960 4.862 0.098
RESID 35 (K): CA 53.900 53.900 55.493 -1.593
RESID 35 (K): CB 35.900 35.900 35.715 0.185
RESID 35 (K): H 7.450 7.450 7.844 -0.394
RESID 36 (L): N 119.300 119.300 117.270 2.030
RESID 36 (L): HA 4.800 4.800 4.561 0.239
RESID 36 (L): CB 42.400 42.400 42.779 -0.379
RESID 36 (L): H 8.290 8.290 8.448 -0.158
RESID 37 (T): HA 4.340 4.340 4.792 -0.452
RESID 37 (T): CA 60.200 60.200 58.578 1.622
RESID 37 (T): CB 67.700 67.700 68.925 -1.225
RESID 37 (T): H 8.380 8.380 8.122 0.258
RESID 38 (P): HA 4.380 4.380 4.103 0.277
RESID 38 (P): CA 64.800 64.800 64.162 0.638
RESID 38 (P): CB 31.500 31.500 31.799 -0.299
RESID 39 (G): N 113.300 113.300 110.310 2.990
RESID 39 (G): CA 45.100 45.100 45.169 -0.069
RESID 39 (G): H 8.830 8.830 8.447 0.383
RESID 40 (S): N 116.700 116.700 116.682 0.018
RESID 40 (S): HA 4.610 4.610 4.684 -0.074
RESID 40 (S): CA 58.800 58.800 56.708 2.092
RESID 40 (S): CB 63.800 63.800 63.511 0.289
RESID 40 (S): H 8.280 8.280 7.630 0.650
RESID 41 (Q): N 120.600 120.600 125.696 -5.096
RESID 41 (Q): HA 4.110 4.110 3.976 0.134
RESID 41 (Q): CA 55.200 55.200 57.022 -1.821
RESID 41 (Q): CB 31.100 31.100 28.931 2.169
RESID 41 (Q): H 9.190 9.190 8.132 1.058
RESID 42 (C): N 113.200 113.200 116.238 -3.038
RESID 42 (C): HA 4.630 4.630 4.569 0.061
RESID 42 (C): CA 53.700 53.700 57.693 -3.993
RESID 42 (C): CB 45.500 45.500 29.928 15.572
RESID 42 (C): H 7.710 7.710 7.498 0.212
RESID 43 (N): N 114.200 114.200 123.025 -8.825
RESID 43 (N): HA 4.940 4.940 4.727 0.213
RESID 43 (N): CA 53.000 53.000 54.526 -1.526
RESID 43 (N): CB 39.300 39.300 39.343 -0.043
RESID 43 (N): H 8.870 8.870 8.672 0.198
RESID 44 (Y): N 118.400 118.400 113.737 4.663
RESID 44 (Y): HA 4.850 4.850 4.635 0.215
RESID 44 (Y): CA 55.300 55.300 57.888 -2.588
RESID 44 (Y): CB 40.700 40.700 39.320 1.380
RESID 44 (Y): H 7.840 7.840 7.302 0.538
RESID 45 (G): N 110.600 110.600 108.128 2.472
RESID 45 (G): CA 44.000 44.000 45.018 -1.018
RESID 45 (G): H 7.960 7.960 8.183 -0.223
RESID 46 (E): N 120.700 120.700 120.266 0.434
RESID 46 (E): HA 4.280 4.280 4.115 0.165
RESID 46 (E): CA 58.500 58.500 59.747 -1.247
RESID 46 (E): CB 29.300 29.300 30.147 -0.847
RESID 46 (E): H 9.160 9.160 8.736 0.424
RESID 47 (C): N 112.400 112.400 117.718 -5.318
RESID 47 (C): HA 4.850 4.850 4.767 0.083
RESID 47 (C): CA 57.100 57.100 58.076 -0.976
RESID 47 (C): CB 41.200 41.200 25.808 15.392
RESID 47 (C): H 8.510 8.510 7.592 0.918
RESID 48 (C): N 123.200 123.200 121.058 2.142
RESID 48 (C): HA 5.160 5.160 5.164 -0.004
RESID 48 (C): CA 54.700 54.700 58.424 -3.724
RESID 48 (C): CB 45.700 45.700 29.388 16.312
RESID 48 (C): H 7.810 7.810 7.668 0.142
RESID 49 (D): N 127.400 127.400 122.852 4.548
RESID 49 (D): HA 4.890 4.890 4.991 -0.101
RESID 49 (D): CA 53.500 53.500 54.135 -0.635
RESID 49 (D): CB 42.400 42.400 44.824 -2.424
RESID 49 (D): H 9.670 9.670 8.639 1.031
RESID 50 (Q): N 127.000 127.000 123.256 3.744
RESID 50 (Q): HA 3.940 3.940 3.931 0.009
RESID 50 (Q): CA 56.800 56.800 58.366 -1.566
RESID 50 (Q): CB 26.500 26.500 27.869 -1.369
RESID 50 (Q): H 9.450 9.450 8.869 0.581
RESID 51 (C): N 106.100 106.100 117.413 -11.313
RESID 51 (C): HA 4.760 4.760 4.786 -0.026
RESID 51 (C): CB 43.200 43.200 27.880 15.320
RESID 51 (C): H 8.700 8.700 8.120 0.580
RESID 52 (R): N 121.000 121.000 118.793 2.207
RESID 52 (R): HA 4.690 4.690 4.528 0.162
RESID 52 (R): CA 55.400 55.400 54.827 0.573
RESID 52 (R): CB 33.100 33.100 35.020 -1.920
RESID 52 (R): H 7.960 7.960 8.246 -0.286
RESID 53 (F): N 120.300 120.300 119.936 0.364
RESID 53 (F): HA 5.050 5.050 5.137 -0.087
RESID 53 (F): CA 56.100 56.100 56.292 -0.192
RESID 53 (F): CB 38.200 38.200 39.178 -0.978
RESID 53 (F): H 8.400 8.400 8.179 0.221
RESID 54 (K): N 123.300 123.300 125.847 -2.547
RESID 54 (K): HA 4.250 4.250 4.096 0.154
RESID 54 (K): CA 57.500 57.500 56.831 0.669
RESID 54 (K): CB 34.300 34.300 31.713 2.587
RESID 54 (K): H 8.540 8.540 8.601 -0.061
RESID 55 (K): N 119.400 119.400 124.045 -4.645
RESID 55 (K): HA 4.110 4.110 4.005 0.105
RESID 55 (K): CA 56.500 56.500 57.028 -0.528
RESID 55 (K): CB 33.400 33.400 33.119 0.281
RESID 55 (K): H 8.440 8.440 8.052 0.388
RESID 56 (A): N 126.700 126.700 127.745 -1.045
RESID 56 (A): HA 3.920 3.920 4.012 -0.092
RESID 56 (A): CA 52.900 52.900 53.752 -0.852
RESID 56 (A): CB 18.100 18.100 18.436 -0.336
RESID 56 (A): H 8.930 8.930 8.557 0.373
RESID 57 (G): N 109.300 109.300 110.978 -1.678
RESID 57 (G): CA 45.100 45.100 44.897 0.203
RESID 57 (G): H 8.460 8.460 8.460 0.000
RESID 58 (T): N 117.200 117.200 119.947 -2.747
RESID 58 (T): HA 4.260 4.260 4.475 -0.215
RESID 58 (T): CA 63.300 63.300 62.793 0.507
RESID 58 (T): CB 69.600 69.600 69.049 0.551
RESID 58 (T): H 7.660 7.660 7.778 -0.118
RESID 59 (V): N 130.400 130.400 127.584 2.816
RESID 59 (V): HA 3.900 3.900 4.049 -0.149
RESID 59 (V): CA 64.400 64.400 63.161 1.239
RESID 59 (V): CB 31.900 31.900 32.227 -0.328
RESID 59 (V): H 9.190 9.190 8.660 0.530
RESID 60 (C): N 121.800 121.800 127.297 -5.497
RESID 60 (C): HA 5.050 5.050 4.606 0.444
RESID 60 (C): CA 54.400 54.400 58.336 -3.936
RESID 60 (C): CB 43.000 43.000 27.288 15.712
RESID 60 (C): H 9.130 9.130 8.339 0.791
RESID 61 (R): N 124.100 124.100 118.674 5.426
RESID 61 (R): HA 4.360 4.360 4.640 -0.280
RESID 61 (R): CA 56.800 56.800 55.384 1.416
RESID 61 (R): CB 32.800 32.800 34.448 -1.648
RESID 61 (R): H 7.580 7.580 7.560 0.020
RESID 62 (I): N 126.200 126.200 116.541 9.659
RESID 62 (I): HA 4.090 4.090 4.548 -0.458
RESID 62 (I): CA 60.300 60.300 61.424 -1.124
RESID 62 (I): CB 38.700 38.700 40.767 -2.067
RESID 62 (I): H 8.490 8.490 8.523 -0.033
RESID 63 (A): N 129.400 129.400 131.885 -2.485
RESID 63 (A): HA 4.310 4.310 4.440 -0.130
RESID 63 (A): CA 51.900 51.900 54.182 -2.282
RESID 63 (A): CB 20.600 20.600 19.107 1.494
RESID 63 (A): H 8.100 8.100 8.574 -0.474
RESID 64 (R): N 120.500 120.500 120.936 -0.436
RESID 64 (R): HA 4.290 4.290 4.506 -0.216
RESID 64 (R): CA 56.200 56.200 55.859 0.341
RESID 64 (R): CB 30.500 30.500 30.099 0.401
RESID 64 (R): H 8.140 8.140 8.768 -0.628
RESID 65 (G): N 110.500 110.500 111.510 -1.010
RESID 65 (G): CA 45.100 45.100 44.490 0.610
RESID 65 (G): H 8.040 8.040 8.332 -0.292
RESID 66 (D): N 120.700 120.700 119.390 1.310
RESID 66 (D): HA 4.610 4.610 4.398 0.212
RESID 66 (D): CA 53.300 53.300 54.195 -0.895
RESID 66 (D): CB 37.600 37.600 40.873 -3.273
RESID 66 (D): H 8.380 8.380 7.176 1.204
RESID 67 (W): N 120.100 120.100 123.251 -3.151
RESID 67 (W): HA 4.760 4.760 5.130 -0.370
RESID 67 (W): CA 57.200 57.200 58.045 -0.845
RESID 67 (W): CB 29.100 29.100 29.526 -0.426
RESID 67 (W): H 7.950 7.950 7.784 0.166
RESID 68 (N): N 118.400 118.400 118.112 0.288
RESID 68 (N): HA 4.790 4.790 4.967 -0.177
RESID 68 (N): CA 52.800 52.800 53.855 -1.056
RESID 68 (N): CB 39.300 39.300 40.084 -0.784
RESID 68 (N): H 8.180 8.180 8.705 -0.525
RESID 69 (D): N 118.500 118.500 117.951 0.549
RESID 69 (D): HA 4.620 4.620 4.445 0.175
RESID 69 (D): CA 53.200 53.200 55.946 -2.746
RESID 69 (D): CB 38.000 38.000 40.642 -2.642
RESID 69 (D): H 8.130 8.130 8.327 -0.197
RESID 70 (D): N 120.500 120.500 120.903 -0.403
RESID 70 (D): HA 5.100 5.100 5.304 -0.204
RESID 70 (D): CA 52.500 52.500 52.866 -0.366
RESID 70 (D): CB 42.600 42.600 42.876 -0.276
RESID 70 (D): H 8.140 8.140 8.086 0.054
RESID 71 (Y): N 118.900 118.900 123.495 -4.595
RESID 71 (Y): HA 5.210 5.210 5.108 0.102
RESID 71 (Y): CA 56.300 56.300 56.825 -0.525
RESID 71 (Y): CB 42.200 42.200 42.438 -0.238
RESID 71 (Y): H 8.450 8.450 8.157 0.293
RESID 72 (C): N 119.800 119.800 121.823 -2.023
RESID 72 (C): HA 4.900 4.900 4.445 0.455
RESID 72 (C): CA 53.400 53.400 59.913 -6.513
RESID 72 (C): CB 37.200 37.200 28.957 8.243
RESID 72 (C): H 9.330 9.330 8.650 0.680
RESID 73 (T): N 112.700 112.700 114.002 -1.302
RESID 73 (T): HA 4.430 4.430 4.469 -0.039
RESID 73 (T): CA 62.300 62.300 60.873 1.427
RESID 73 (T): CB 71.300 71.300 69.609 1.691
RESID 73 (T): H 9.980 9.980 8.710 1.270
RESID 74 (G): N 111.500 111.500 110.347 1.153
RESID 74 (G): CA 45.300 45.300 46.580 -1.280
RESID 74 (G): H 8.580 8.580 7.779 0.801
RESID 75 (K): N 115.900 115.900 117.123 -1.223
RESID 75 (K): HA 4.140 4.140 4.612 -0.472
RESID 75 (K): CA 54.800 54.800 55.633 -0.833
RESID 75 (K): CB 34.200 34.200 33.988 0.212
RESID 75 (K): H 7.900 7.900 7.527 0.373
RESID 76 (S): N 111.000 111.000 113.489 -2.489
RESID 76 (S): HA 4.160 4.160 4.037 0.123
RESID 76 (S): CA 61.400 61.400 56.746 4.654
RESID 76 (S): CB 64.300 64.300 65.215 -0.914
RESID 76 (S): H 6.520 6.520 7.171 -0.651
RESID 77 (S): N 117.100 117.100 114.971 2.129
RESID 77 (S): HA 4.220 4.220 4.419 -0.199
RESID 77 (S): CA 59.800 59.800 58.557 1.243
RESID 77 (S): CB 64.400 64.400 63.663 0.737
RESID 77 (S): H 9.030 9.030 8.302 0.728
RESID 78 (D): N 122.100 122.100 118.966 3.134
RESID 78 (D): HA 4.930 4.930 4.960 -0.030
RESID 78 (D): CA 52.400 52.400 52.085 0.315
RESID 78 (D): CB 40.800 40.800 43.856 -3.056
RESID 78 (D): H 8.340 8.340 7.444 0.896
RESID 79 (C): N 122.200 122.200 120.219 1.981
RESID 79 (C): HA 5.320 5.320 4.925 0.395
RESID 79 (C): CA 52.000 52.000 56.221 -4.221
RESID 79 (C): CB 39.300 39.300 27.736 11.563
RESID 79 (C): H 8.960 8.960 8.362 0.598
RESID 80 (P): HA 4.410 4.410 4.552 -0.142
RESID 80 (P): CA 63.500 63.500 63.077 0.423
RESID 80 (P): CB 32.400 32.400 32.176 0.224
RESID 81 (W): N 120.500 120.500 121.846 -1.346
RESID 81 (W): HA 4.550 4.550 4.664 -0.114
RESID 81 (W): CA 56.400 56.400 53.975 2.425
RESID 81 (W): CB 29.500 29.500 28.451 1.049
RESID 81 (W): H 8.400 8.400 8.376 0.024
RESID 82 (N): N 120.400 120.400 116.305 4.095
RESID 82 (N): HA 4.750 4.750 4.431 0.319
RESID 82 (N): CA 53.100 53.100 53.995 -0.895
RESID 82 (N): CB 39.000 39.000 36.705 2.295
RESID 82 (N): H 8.040 8.040 8.475 -0.435
N HA C CA CB H
RESID 3 (P): ----- 0.094 ----- 0.518 -0.278 -----
RESID 4 (V): -1.042 0.037 ----- 0.452 3.005 0.021
RESID 5 (C): -6.253 0.358 ----- -5.852 ----- 0.005
RESID 6 (G): -3.895 ----- ----- 1.522 ----- 0.083
RESID 7 (N): 2.809 0.372 ----- -1.486 -0.730 0.158
RESID 8 (K): 1.533 -0.003 ----- -0.286 0.986 -0.013
RESID 9 (I): 13.454 0.152 ----- -0.843 0.411 -0.619
RESID 10 (L): 1.393 0.007 ----- -0.658 1.753 -0.097
RESID 11 (E): 7.466 0.330 ----- -1.313 0.746 0.329
RESID 12 (Q): 2.368 -0.120 ----- 0.589 -0.171 0.684
RESID 13 (G): 3.794 ----- ----- -0.105 ----- 0.027
RESID 14 (E): 4.044 0.389 ----- -1.264 0.046 -0.020
RESID 15 (D): -1.794 0.520 ----- -3.684 -1.645 -0.139
RESID 16 (C): ----- -0.151 ----- ----- ----- 0.569
RESID 17 (D): -3.653 0.514 ----- -2.633 -0.517 -0.710
RESID 18 (C): ----- 0.766 ----- ----- 15.004 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.367
RESID 20 (S): ----- 0.490 ----- -2.088 0.518 -0.559
RESID 21 (P): ----- 0.132 ----- -2.182 0.464 -----
RESID 22 (A): 0.896 0.098 ----- 0.180 0.083 -0.235
RESID 23 (N): 3.876 -0.320 ----- 1.274 -0.833 -0.243
RESID 24 (C): ----- 0.135 ----- ----- ----- 0.229
RESID 25 (Q): ----- 0.569 ----- ----- ----- -0.384
RESID 26 (D): ----- 0.138 ----- ----- ----- -0.077
RESID 27 (R): ----- 0.303 ----- -3.323 ----- 0.033
RESID 28 (C): ----- -0.622 ----- -3.955 -7.863 0.496
RESID 29 (C): -7.171 0.374 ----- -3.397 ----- -0.137
RESID 30 (N): ----- -0.323 ----- ----- -1.523 -0.075
RESID 31 (A): 2.509 -0.224 ----- -0.271 -0.248 0.262
RESID 32 (A): -2.080 0.097 ----- 0.323 0.221 -0.075
RESID 33 (T): -6.522 0.066 ----- -0.810 1.433 -0.271
RESID 34 (C): 1.812 -0.081 ----- -3.841 ----- 0.424
RESID 35 (K): 0.054 0.098 ----- -1.593 0.185 -0.394
RESID 36 (L): 2.030 0.239 ----- ----- -0.379 -0.158
RESID 37 (T): ----- -0.452 ----- 1.622 -1.225 0.258
RESID 38 (P): ----- 0.277 ----- 0.638 -0.299 -----
RESID 39 (G): 2.990 ----- ----- -0.069 ----- 0.383
RESID 40 (S): 0.018 -0.074 ----- 2.092 0.289 0.650
RESID 41 (Q): -5.096 0.134 ----- -1.821 2.169 1.058
RESID 42 (C): -3.038 0.061 ----- -3.993 15.572 0.212
RESID 43 (N): -8.825 0.213 ----- -1.526 -0.043 0.198
RESID 44 (Y): 4.663 0.215 ----- -2.588 1.380 0.538
RESID 45 (G): 2.472 ----- ----- -1.018 ----- -0.223
RESID 46 (E): 0.434 0.165 ----- -1.247 -0.847 0.424
RESID 47 (C): -5.318 0.083 ----- -0.976 15.392 0.918
RESID 48 (C): 2.142 -0.004 ----- -3.724 16.312 0.142
RESID 49 (D): 4.548 -0.101 ----- -0.635 -2.424 1.031
RESID 50 (Q): 3.744 0.009 ----- -1.566 -1.369 0.581
RESID 51 (C): -11.313 -0.026 ----- ----- 15.320 0.580
RESID 52 (R): 2.207 0.162 ----- 0.573 -1.920 -0.286
RESID 53 (F): 0.364 -0.087 ----- -0.192 -0.978 0.221
RESID 54 (K): -2.547 0.154 ----- 0.669 2.587 -0.061
RESID 55 (K): -4.645 0.105 ----- -0.528 0.281 0.388
RESID 56 (A): -1.045 -0.092 ----- -0.852 -0.336 0.373
RESID 57 (G): -1.678 ----- ----- 0.203 ----- 0.000
RESID 58 (T): -2.747 -0.215 ----- 0.507 0.551 -0.118
RESID 59 (V): 2.816 -0.149 ----- 1.239 -0.328 0.530
RESID 60 (C): -5.497 0.444 ----- -3.936 15.712 0.791
RESID 61 (R): 5.426 -0.280 ----- 1.416 -1.648 0.020
RESID 62 (I): 9.659 -0.458 ----- -1.124 -2.067 -0.033
RESID 63 (A): -2.485 -0.130 ----- -2.282 1.494 -0.474
RESID 64 (R): -0.436 -0.216 ----- 0.341 0.401 -0.628
RESID 65 (G): -1.010 ----- ----- 0.610 ----- -0.292
RESID 66 (D): 1.310 0.212 ----- -0.895 -3.273 1.204
RESID 67 (W): -3.151 -0.370 ----- -0.845 -0.426 0.166
RESID 68 (N): 0.288 -0.177 ----- -1.056 -0.784 -0.525
RESID 69 (D): 0.549 0.175 ----- -2.746 -2.642 -0.197
RESID 70 (D): -0.403 -0.204 ----- -0.366 -0.276 0.054
RESID 71 (Y): -4.595 0.102 ----- -0.525 -0.238 0.293
RESID 72 (C): -2.023 0.455 ----- -6.513 8.243 0.680
RESID 73 (T): -1.302 -0.039 ----- 1.427 1.691 1.270
RESID 74 (G): 1.153 ----- ----- -1.280 ----- 0.801
RESID 75 (K): -1.223 -0.472 ----- -0.833 0.212 0.373
RESID 76 (S): -2.489 0.123 ----- 4.654 -0.914 -0.651
RESID 77 (S): 2.129 -0.199 ----- 1.243 0.737 0.728
RESID 78 (D): 3.134 -0.030 ----- 0.315 -3.056 0.896
RESID 79 (C): 1.981 0.395 ----- -4.221 11.563 0.598
RESID 80 (P): ----- -0.142 ----- 0.423 0.224 -----
RESID 81 (W): -1.346 -0.114 ----- 2.425 1.049 0.024
RESID 82 (N): 4.095 0.319 ----- -0.895 2.295 -0.435
DATA CS_STAT_INFO N RMS: 4.167 ppm Count: 65 Average Difference: 0.007 +/- 4.199 ppm
DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 89 Average Difference: -0.111 +/- 0.299 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 2.113 ppm Count: 72 Average Difference: 0.874 +/- 1.937 ppm
DATA CS_STAT_INFO CB RMS: 5.286 ppm Count: 65 Average Difference: -1.510 +/- 5.106 ppm
DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 75 Average Difference: -0.149 +/- 0.462 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.591 0.229
RESID 2 (P): CA 61.900 61.900 62.468 -0.568
RESID 2 (P): CB 30.700 30.700 31.637 -0.937
RESID 3 (P): HA 4.540 4.540 4.533 0.007
RESID 3 (P): CA 62.900 62.900 62.193 0.707
RESID 3 (P): CB 32.100 32.100 33.067 -0.967
RESID 4 (V): N 121.900 121.900 122.578 -0.678
RESID 4 (V): HA 4.200 4.200 4.096 0.104
RESID 4 (V): CA 62.300 62.300 62.369 -0.069
RESID 4 (V): CB 32.800 32.800 30.399 2.401
RESID 4 (V): H 8.330 8.330 8.393 -0.063
RESID 5 (C): N 120.900 120.900 128.064 -7.164
RESID 5 (C): HA 4.700 4.700 4.363 0.337
RESID 5 (C): CA 53.600 53.600 59.620 -6.019
RESID 5 (C): H 8.500 8.500 8.732 -0.232
RESID 6 (G): N 110.200 110.200 114.206 -4.006
RESID 6 (G): CA 46.300 46.300 44.922 1.378
RESID 6 (G): H 8.490 8.490 8.469 0.021
RESID 7 (N): N 120.100 120.100 116.271 3.829
RESID 7 (N): HA 4.730 4.730 4.373 0.357
RESID 7 (N): CA 53.200 53.200 54.021 -0.821
RESID 7 (N): CB 38.700 38.700 39.127 -0.427
RESID 7 (N): H 8.320 8.320 8.175 0.145
RESID 8 (K): N 121.300 121.300 121.842 -0.542
RESID 8 (K): HA 4.340 4.340 4.270 0.070
RESID 8 (K): CA 56.600 56.600 56.356 0.244
RESID 8 (K): CB 32.900 32.900 31.665 1.235
RESID 8 (K): H 8.260 8.260 8.331 -0.071
RESID 9 (I): N 136.600 136.600 122.895 13.705
RESID 9 (I): HA 4.140 4.140 3.899 0.241
RESID 9 (I): CA 61.300 61.300 62.791 -1.490
RESID 9 (I): CB 38.200 38.200 38.106 0.094
RESID 9 (I): H 8.150 8.150 8.143 0.007
RESID 10 (L): N 125.700 125.700 122.049 3.651
RESID 10 (L): HA 4.420 4.420 4.496 -0.076
RESID 10 (L): CA 55.200 55.200 55.474 -0.273
RESID 10 (L): CB 42.300 42.300 41.097 1.203
RESID 10 (L): H 8.230 8.230 8.298 -0.068
RESID 11 (E): N 120.600 120.600 114.491 6.109
RESID 11 (E): HA 4.470 4.470 4.157 0.313
RESID 11 (E): CA 55.500 55.500 56.451 -0.951
RESID 11 (E): CB 28.900 28.900 29.496 -0.596
RESID 11 (E): H 8.250 8.250 7.775 0.475
RESID 12 (Q): N 121.600 121.600 118.302 3.298
RESID 12 (Q): HA 4.350 4.350 4.496 -0.146
RESID 12 (Q): CA 56.600 56.600 56.070 0.530
RESID 12 (Q): CB 29.200 29.200 29.582 -0.382
RESID 12 (Q): H 8.460 8.460 7.787 0.673
RESID 13 (G): N 110.700 110.700 106.798 3.902
RESID 13 (G): CA 45.700 45.700 45.547 0.152
RESID 13 (G): H 8.660 8.660 8.701 -0.042
RESID 14 (E): N 118.900 118.900 115.711 3.189
RESID 14 (E): HA 4.530 4.530 4.278 0.252
RESID 14 (E): CA 55.600 55.600 57.011 -1.411
RESID 14 (E): CB 29.700 29.700 29.920 -0.220
RESID 14 (E): H 8.230 8.230 8.286 -0.056
RESID 15 (D): N 118.400 118.400 119.968 -1.568
RESID 15 (D): HA 4.990 4.990 4.545 0.445
RESID 15 (D): CA 53.500 53.500 57.252 -3.752
RESID 15 (D): CB 39.700 39.700 42.086 -2.386
RESID 15 (D): H 8.330 8.330 8.543 -0.213
RESID 16 (C): HA 4.340 4.340 4.386 -0.046
RESID 16 (C): H 8.510 8.510 7.795 0.715
RESID 17 (D): N 116.700 116.700 120.709 -4.009
RESID 17 (D): HA 4.740 4.740 4.230 0.510
RESID 17 (D): CA 53.100 53.100 55.719 -2.619
RESID 17 (D): CB 38.600 38.600 39.080 -0.480
RESID 17 (D): H 8.180 8.180 8.901 -0.721
RESID 18 (C): HA 4.730 4.730 3.973 0.757
RESID 18 (C): CB 41.900 41.900 26.863 15.037
RESID 19 (G): H 8.220 8.220 8.856 -0.636
RESID 20 (S): HA 4.920 4.920 4.397 0.523
RESID 20 (S): CA 55.700 55.700 56.612 -0.912
RESID 20 (S): CB 63.500 63.500 63.075 0.425
RESID 20 (S): H 7.830 7.830 8.470 -0.640
RESID 21 (P): HA 4.240 4.240 4.187 0.053
RESID 21 (P): CA 63.400 63.400 64.973 -1.573
RESID 21 (P): CB 31.800 31.800 31.486 0.314
RESID 22 (A): N 119.900 119.900 116.852 3.048
RESID 22 (A): HA 4.220 4.220 4.107 0.113
RESID 22 (A): CA 54.200 54.200 53.776 0.424
RESID 22 (A): CB 18.500 18.500 18.660 -0.160
RESID 22 (A): H 8.180 8.180 8.331 -0.151
RESID 23 (N): N 116.300 116.300 111.930 4.370
RESID 23 (N): HA 4.670 4.670 4.857 -0.187
RESID 23 (N): CA 53.200 53.200 53.079 0.121
RESID 23 (N): CB 39.300 39.300 41.220 -1.920
RESID 23 (N): H 7.960 7.960 8.014 -0.054
RESID 24 (C): HA 4.720 4.720 4.226 0.494
RESID 24 (C): H 8.510 8.510 7.721 0.789
RESID 25 (Q): HA 4.460 4.460 3.824 0.636
RESID 25 (Q): H 8.320 8.320 8.731 -0.411
RESID 26 (D): HA 4.740 4.740 4.663 0.077
RESID 26 (D): H 8.580 8.580 8.231 0.349
RESID 27 (R): HA 4.680 4.680 4.237 0.443
RESID 27 (R): CA 54.700 54.700 58.115 -3.415
RESID 27 (R): H 8.550 8.550 8.331 0.219
RESID 28 (C): HA 4.120 4.120 4.692 -0.572
RESID 28 (C): CA 54.400 54.400 58.081 -3.681
RESID 28 (C): CB 19.000 19.000 26.418 -7.418
RESID 28 (C): H 8.910 8.910 8.367 0.543
RESID 29 (C): N 113.300 113.300 119.628 -6.328
RESID 29 (C): HA 5.010 5.010 4.822 0.188
RESID 29 (C): CA 54.300 54.300 56.588 -2.288
RESID 29 (C): H 7.730 7.730 7.891 -0.161
RESID 30 (N): HA 4.730 4.730 5.032 -0.302
RESID 30 (N): CB 38.700 38.700 39.718 -1.018
RESID 30 (N): H 8.870 8.870 8.927 -0.057
RESID 31 (A): N 129.400 129.400 125.507 3.893
RESID 31 (A): HA 4.120 4.120 4.315 -0.195
RESID 31 (A): CA 54.400 54.400 54.721 -0.321
RESID 31 (A): CB 19.000 19.000 19.285 -0.285
RESID 31 (A): H 8.890 8.890 8.204 0.686
RESID 32 (A): N 116.400 116.400 117.631 -1.231
RESID 32 (A): HA 4.340 4.340 4.278 0.062
RESID 32 (A): CA 53.800 53.800 53.223 0.577
RESID 32 (A): CB 19.100 19.100 18.878 0.222
RESID 32 (A): H 8.250 8.250 8.360 -0.110
RESID 33 (T): N 104.300 104.300 109.858 -5.558
RESID 33 (T): HA 4.430 4.430 4.398 0.032
RESID 33 (T): CA 60.500 60.500 60.714 -0.214
RESID 33 (T): CB 70.600 70.600 70.115 0.485
RESID 33 (T): H 7.320 7.320 7.355 -0.035
RESID 34 (C): N 123.400 123.400 121.151 2.249
RESID 34 (C): HA 4.170 4.170 4.277 -0.107
RESID 34 (C): CA 56.500 56.500 60.199 -3.699
RESID 34 (C): H 8.710 8.710 8.310 0.400
RESID 35 (K): N 116.900 116.900 116.853 0.047
RESID 35 (K): HA 4.960 4.960 4.823 0.137
RESID 35 (K): CA 53.900 53.900 55.425 -1.524
RESID 35 (K): CB 35.900 35.900 35.962 -0.061
RESID 35 (K): H 7.450 7.450 7.922 -0.472
RESID 36 (L): N 119.300 119.300 117.096 2.204
RESID 36 (L): HA 4.800 4.800 4.596 0.204
RESID 36 (L): CB 42.400 42.400 42.755 -0.355
RESID 36 (L): H 8.290 8.290 8.451 -0.161
RESID 37 (T): HA 4.340 4.340 4.796 -0.456
RESID 37 (T): CA 60.200 60.200 59.215 0.985
RESID 37 (T): CB 67.700 67.700 68.500 -0.800
RESID 37 (T): H 8.380 8.380 8.124 0.256
RESID 38 (P): HA 4.380 4.380 4.138 0.242
RESID 38 (P): CA 64.800 64.800 64.178 0.622
RESID 38 (P): CB 31.500 31.500 31.814 -0.315
RESID 39 (G): N 113.300 113.300 113.337 -0.037
RESID 39 (G): CA 45.100 45.100 44.802 0.298
RESID 39 (G): H 8.830 8.830 8.394 0.436
RESID 40 (S): N 116.700 116.700 117.331 -0.631
RESID 40 (S): HA 4.610 4.610 4.473 0.137
RESID 40 (S): CA 58.800 58.800 58.773 0.027
RESID 40 (S): CB 63.800 63.800 63.773 0.027
RESID 40 (S): H 8.280 8.280 7.709 0.571
RESID 41 (Q): N 120.600 120.600 124.058 -3.458
RESID 41 (Q): HA 4.110 4.110 4.248 -0.138
RESID 41 (Q): CA 55.200 55.200 56.698 -1.498
RESID 41 (Q): CB 31.100 31.100 29.706 1.394
RESID 41 (Q): H 9.190 9.190 7.917 1.274
RESID 42 (C): N 113.200 113.200 115.299 -2.099
RESID 42 (C): HA 4.630 4.630 4.793 -0.163
RESID 42 (C): CA 53.700 53.700 56.583 -2.883
RESID 42 (C): CB 45.500 45.500 30.878 14.622
RESID 42 (C): H 7.710 7.710 7.443 0.267
RESID 43 (N): N 114.200 114.200 118.894 -4.694
RESID 43 (N): HA 4.940 4.940 4.464 0.476
RESID 43 (N): CA 53.000 53.000 54.408 -1.408
RESID 43 (N): CB 39.300 39.300 39.285 0.015
RESID 43 (N): H 8.870 8.870 8.837 0.033
RESID 44 (Y): N 118.400 118.400 113.196 5.204
RESID 44 (Y): HA 4.850 4.850 4.606 0.244
RESID 44 (Y): CA 55.300 55.300 57.373 -2.073
RESID 44 (Y): CB 40.700 40.700 39.633 1.067
RESID 44 (Y): H 7.840 7.840 7.128 0.712
RESID 45 (G): N 110.600 110.600 107.565 3.035
RESID 45 (G): CA 44.000 44.000 44.847 -0.847
RESID 45 (G): H 7.960 7.960 7.920 0.040
RESID 46 (E): N 120.700 120.700 119.125 1.575
RESID 46 (E): HA 4.280 4.280 4.042 0.238
RESID 46 (E): CA 58.500 58.500 60.248 -1.748
RESID 46 (E): CB 29.300 29.300 29.999 -0.699
RESID 46 (E): H 9.160 9.160 8.557 0.603
RESID 47 (C): N 112.400 112.400 115.629 -3.229
RESID 47 (C): HA 4.850 4.850 4.573 0.277
RESID 47 (C): CA 57.100 57.100 59.769 -2.669
RESID 47 (C): CB 41.200 41.200 26.559 14.641
RESID 47 (C): H 8.510 8.510 7.557 0.953
RESID 48 (C): N 123.200 123.200 119.914 3.286
RESID 48 (C): HA 5.160 5.160 4.909 0.251
RESID 48 (C): CA 54.700 54.700 60.709 -6.009
RESID 48 (C): CB 45.700 45.700 28.415 17.285
RESID 48 (C): H 7.810 7.810 8.106 -0.296
RESID 49 (D): N 127.400 127.400 125.173 2.227
RESID 49 (D): HA 4.890 4.890 4.972 -0.082
RESID 49 (D): CA 53.500 53.500 54.425 -0.925
RESID 49 (D): CB 42.400 42.400 43.574 -1.174
RESID 49 (D): H 9.670 9.670 8.538 1.132
RESID 50 (Q): N 127.000 127.000 122.810 4.190
RESID 50 (Q): HA 3.940 3.940 3.936 0.004
RESID 50 (Q): CA 56.800 56.800 58.890 -2.090
RESID 50 (Q): CB 26.500 26.500 28.158 -1.658
RESID 50 (Q): H 9.450 9.450 8.929 0.521
RESID 51 (C): N 106.100 106.100 113.396 -7.296
RESID 51 (C): HA 4.760 4.760 4.987 -0.227
RESID 51 (C): CB 43.200 43.200 28.141 15.059
RESID 51 (C): H 8.700 8.700 8.379 0.321
RESID 52 (R): N 121.000 121.000 118.183 2.817
RESID 52 (R): HA 4.690 4.690 4.543 0.147
RESID 52 (R): CA 55.400 55.400 54.628 0.772
RESID 52 (R): CB 33.100 33.100 34.992 -1.891
RESID 52 (R): H 7.960 7.960 7.698 0.262
RESID 53 (F): N 120.300 120.300 119.436 0.864
RESID 53 (F): HA 5.050 5.050 5.029 0.021
RESID 53 (F): CA 56.100 56.100 56.572 -0.472
RESID 53 (F): CB 38.200 38.200 39.504 -1.304
RESID 53 (F): H 8.400 8.400 8.526 -0.126
RESID 54 (K): N 123.300 123.300 124.473 -1.173
RESID 54 (K): HA 4.250 4.250 4.248 0.002
RESID 54 (K): CA 57.500 57.500 56.314 1.186
RESID 54 (K): CB 34.300 34.300 32.520 1.780
RESID 54 (K): H 8.540 8.540 8.938 -0.399
RESID 55 (K): N 119.400 119.400 125.253 -5.853
RESID 55 (K): HA 4.110 4.110 4.027 0.083
RESID 55 (K): CA 56.500 56.500 56.951 -0.451
RESID 55 (K): CB 33.400 33.400 33.160 0.240
RESID 55 (K): H 8.440 8.440 8.424 0.016
RESID 56 (A): N 126.700 126.700 127.003 -0.303
RESID 56 (A): HA 3.920 3.920 4.056 -0.136
RESID 56 (A): CA 52.900 52.900 53.660 -0.760
RESID 56 (A): CB 18.100 18.100 18.247 -0.147
RESID 56 (A): H 8.930 8.930 8.564 0.366
RESID 57 (G): N 109.300 109.300 111.467 -2.167
RESID 57 (G): CA 45.100 45.100 44.813 0.287
RESID 57 (G): H 8.460 8.460 8.439 0.021
RESID 58 (T): N 117.200 117.200 119.924 -2.724
RESID 58 (T): HA 4.260 4.260 4.503 -0.243
RESID 58 (T): CA 63.300 63.300 62.855 0.445
RESID 58 (T): CB 69.600 69.600 68.937 0.663
RESID 58 (T): H 7.660 7.660 7.789 -0.129
RESID 59 (V): N 130.400 130.400 127.872 2.528
RESID 59 (V): HA 3.900 3.900 4.092 -0.192
RESID 59 (V): CA 64.400 64.400 62.337 2.063
RESID 59 (V): CB 31.900 31.900 31.844 0.056
RESID 59 (V): H 9.190 9.190 8.881 0.309
RESID 60 (C): N 121.800 121.800 126.420 -4.620
RESID 60 (C): HA 5.050 5.050 4.607 0.443
RESID 60 (C): CA 54.400 54.400 58.445 -4.045
RESID 60 (C): CB 43.000 43.000 27.824 15.176
RESID 60 (C): H 9.130 9.130 8.522 0.608
RESID 61 (R): N 124.100 124.100 118.911 5.189
RESID 61 (R): HA 4.360 4.360 4.611 -0.251
RESID 61 (R): CA 56.800 56.800 55.550 1.250
RESID 61 (R): CB 32.800 32.800 34.222 -1.422
RESID 61 (R): H 7.580 7.580 7.525 0.055
RESID 62 (I): N 126.200 126.200 116.758 9.442
RESID 62 (I): HA 4.090 4.090 4.542 -0.452
RESID 62 (I): CA 60.300 60.300 61.451 -1.151
RESID 62 (I): CB 38.700 38.700 40.723 -2.023
RESID 62 (I): H 8.490 8.490 8.511 -0.021
RESID 63 (A): N 129.400 129.400 131.646 -2.246
RESID 63 (A): HA 4.310 4.310 4.335 -0.025
RESID 63 (A): CA 51.900 51.900 53.994 -2.094
RESID 63 (A): CB 20.600 20.600 19.125 1.475
RESID 63 (A): H 8.100 8.100 8.637 -0.537
RESID 64 (R): N 120.500 120.500 120.594 -0.094
RESID 64 (R): HA 4.290 4.290 4.435 -0.145
RESID 64 (R): CA 56.200 56.200 55.636 0.564
RESID 64 (R): CB 30.500 30.500 29.942 0.558
RESID 64 (R): H 8.140 8.140 8.798 -0.658
RESID 65 (G): N 110.500 110.500 111.344 -0.844
RESID 65 (G): CA 45.100 45.100 44.451 0.649
RESID 65 (G): H 8.040 8.040 8.269 -0.229
RESID 66 (D): N 120.700 120.700 119.765 0.935
RESID 66 (D): HA 4.610 4.610 4.430 0.180
RESID 66 (D): CA 53.300 53.300 54.111 -0.811
RESID 66 (D): CB 37.600 37.600 40.763 -3.163
RESID 66 (D): H 8.380 8.380 7.206 1.174
RESID 67 (W): N 120.100 120.100 123.355 -3.255
RESID 67 (W): HA 4.760 4.760 5.108 -0.348
RESID 67 (W): CA 57.200 57.200 58.011 -0.811
RESID 67 (W): CB 29.100 29.100 29.517 -0.417
RESID 67 (W): H 7.950 7.950 8.013 -0.063
RESID 68 (N): N 118.400 118.400 118.052 0.348
RESID 68 (N): HA 4.790 4.790 4.940 -0.150
RESID 68 (N): CA 52.800 52.800 53.868 -1.068
RESID 68 (N): CB 39.300 39.300 40.063 -0.763
RESID 68 (N): H 8.180 8.180 8.716 -0.536
RESID 69 (D): N 118.500 118.500 117.866 0.634
RESID 69 (D): HA 4.620 4.620 4.451 0.169
RESID 69 (D): CA 53.200 53.200 55.868 -2.668
RESID 69 (D): CB 38.000 38.000 40.620 -2.620
RESID 69 (D): H 8.130 8.130 8.330 -0.200
RESID 70 (D): N 120.500 120.500 120.948 -0.448
RESID 70 (D): HA 5.100 5.100 5.301 -0.201
RESID 70 (D): CA 52.500 52.500 52.895 -0.395
RESID 70 (D): CB 42.600 42.600 43.080 -0.480
RESID 70 (D): H 8.140 8.140 8.125 0.015
RESID 71 (Y): N 118.900 118.900 123.720 -4.820
RESID 71 (Y): HA 5.210 5.210 5.164 0.046
RESID 71 (Y): CA 56.300 56.300 56.829 -0.529
RESID 71 (Y): CB 42.200 42.200 42.658 -0.458
RESID 71 (Y): H 8.450 8.450 8.326 0.124
RESID 72 (C): N 119.800 119.800 121.832 -2.032
RESID 72 (C): HA 4.900 4.900 4.550 0.350
RESID 72 (C): CA 53.400 53.400 59.193 -5.793
RESID 72 (C): CB 37.200 37.200 28.902 8.298
RESID 72 (C): H 9.330 9.330 8.682 0.648
RESID 73 (T): N 112.700 112.700 114.330 -1.630
RESID 73 (T): HA 4.430 4.430 4.477 -0.047
RESID 73 (T): CA 62.300 62.300 60.815 1.485
RESID 73 (T): CB 71.300 71.300 69.350 1.950
RESID 73 (T): H 9.980 9.980 8.718 1.262
RESID 74 (G): N 111.500 111.500 110.191 1.309
RESID 74 (G): CA 45.300 45.300 46.623 -1.323
RESID 74 (G): H 8.580 8.580 7.759 0.821
RESID 75 (K): N 115.900 115.900 117.444 -1.544
RESID 75 (K): HA 4.140 4.140 4.595 -0.455
RESID 75 (K): CA 54.800 54.800 55.696 -0.896
RESID 75 (K): CB 34.200 34.200 34.122 0.078
RESID 75 (K): H 7.900 7.900 7.524 0.376
RESID 76 (S): N 111.000 111.000 112.639 -1.639
RESID 76 (S): HA 4.160 4.160 3.877 0.283
RESID 76 (S): CA 61.400 61.400 56.518 4.882
RESID 76 (S): CB 64.300 64.300 63.595 0.705
RESID 76 (S): H 6.520 6.520 7.037 -0.517
RESID 77 (S): N 117.100 117.100 116.429 0.671
RESID 77 (S): HA 4.220 4.220 4.463 -0.243
RESID 77 (S): CA 59.800 59.800 59.194 0.606
RESID 77 (S): CB 64.400 64.400 63.733 0.667
RESID 77 (S): H 9.030 9.030 8.352 0.678
RESID 78 (D): N 122.100 122.100 121.699 0.401
RESID 78 (D): HA 4.930 4.930 4.800 0.130
RESID 78 (D): CA 52.400 52.400 54.148 -1.748
RESID 78 (D): CB 40.800 40.800 44.072 -3.272
RESID 78 (D): H 8.340 8.340 7.600 0.740
RESID 79 (C): N 122.200 122.200 122.442 -0.242
RESID 79 (C): HA 5.320 5.320 4.783 0.537
RESID 79 (C): CA 52.000 52.000 55.780 -3.780
RESID 79 (C): CB 39.300 39.300 27.640 11.660
RESID 79 (C): H 8.960 8.960 8.735 0.225
RESID 80 (P): HA 4.410 4.410 4.520 -0.110
RESID 80 (P): CA 63.500 63.500 63.136 0.364
RESID 80 (P): CB 32.400 32.400 32.226 0.174
RESID 81 (W): N 120.500 120.500 120.666 -0.166
RESID 81 (W): HA 4.550 4.550 4.604 -0.054
RESID 81 (W): CA 56.400 56.400 53.628 2.772
RESID 81 (W): CB 29.500 29.500 28.371 1.129
RESID 81 (W): H 8.400 8.400 8.278 0.122
RESID 82 (N): N 120.400 120.400 118.040 2.360
RESID 82 (N): HA 4.750 4.750 4.309 0.441
RESID 82 (N): CA 53.100 53.100 54.093 -0.994
RESID 82 (N): CB 39.000 39.000 36.836 2.164
RESID 82 (N): H 8.040 8.040 8.308 -0.268
N HA C CA CB H
RESID 3 (P): ----- 0.007 ----- 0.707 -0.967 -----
RESID 4 (V): -0.678 0.104 ----- -0.069 2.401 -0.063
RESID 5 (C): -7.164 0.337 ----- -6.019 ----- -0.232
RESID 6 (G): -4.006 ----- ----- 1.378 ----- 0.021
RESID 7 (N): 3.829 0.357 ----- -0.821 -0.427 0.145
RESID 8 (K): -0.542 0.070 ----- 0.244 1.235 -0.071
RESID 9 (I): 13.705 0.241 ----- -1.490 0.094 0.007
RESID 10 (L): 3.651 -0.076 ----- -0.273 1.203 -0.068
RESID 11 (E): 6.109 0.313 ----- -0.951 -0.596 0.475
RESID 12 (Q): 3.298 -0.146 ----- 0.530 -0.382 0.673
RESID 13 (G): 3.902 ----- ----- 0.152 ----- -0.042
RESID 14 (E): 3.189 0.252 ----- -1.411 -0.220 -0.056
RESID 15 (D): -1.568 0.445 ----- -3.752 -2.386 -0.213
RESID 16 (C): ----- -0.046 ----- ----- ----- 0.715
RESID 17 (D): -4.009 0.510 ----- -2.619 -0.480 -0.721
RESID 18 (C): ----- 0.757 ----- ----- 15.037 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.636
RESID 20 (S): ----- 0.523 ----- -0.912 0.425 -0.640
RESID 21 (P): ----- 0.053 ----- -1.573 0.314 -----
RESID 22 (A): 3.048 0.113 ----- 0.424 -0.160 -0.151
RESID 23 (N): 4.370 -0.187 ----- 0.121 -1.920 -0.054
RESID 24 (C): ----- 0.494 ----- ----- ----- 0.789
RESID 25 (Q): ----- 0.636 ----- ----- ----- -0.411
RESID 26 (D): ----- 0.077 ----- ----- ----- 0.349
RESID 27 (R): ----- 0.443 ----- -3.415 ----- 0.219
RESID 28 (C): ----- -0.572 ----- -3.681 -7.418 0.543
RESID 29 (C): -6.328 0.188 ----- -2.288 ----- -0.161
RESID 30 (N): ----- -0.302 ----- ----- -1.018 -0.057
RESID 31 (A): 3.893 -0.195 ----- -0.321 -0.285 0.686
RESID 32 (A): -1.231 0.062 ----- 0.577 0.222 -0.110
RESID 33 (T): -5.558 0.032 ----- -0.214 0.485 -0.035
RESID 34 (C): 2.249 -0.107 ----- -3.699 ----- 0.400
RESID 35 (K): 0.047 0.137 ----- -1.524 -0.061 -0.472
RESID 36 (L): 2.204 0.204 ----- ----- -0.355 -0.161
RESID 37 (T): ----- -0.456 ----- 0.985 -0.800 0.256
RESID 38 (P): ----- 0.242 ----- 0.622 -0.315 -----
RESID 39 (G): -0.037 ----- ----- 0.298 ----- 0.436
RESID 40 (S): -0.631 0.137 ----- 0.027 0.027 0.571
RESID 41 (Q): -3.458 -0.138 ----- -1.498 1.394 1.274
RESID 42 (C): -2.099 -0.163 ----- -2.883 14.622 0.267
RESID 43 (N): -4.694 0.476 ----- -1.408 0.015 0.033
RESID 44 (Y): 5.204 0.244 ----- -2.073 1.067 0.712
RESID 45 (G): 3.035 ----- ----- -0.847 ----- 0.040
RESID 46 (E): 1.575 0.238 ----- -1.748 -0.699 0.603
RESID 47 (C): -3.229 0.277 ----- -2.669 14.641 0.953
RESID 48 (C): 3.286 0.251 ----- -6.009 17.285 -0.296
RESID 49 (D): 2.227 -0.082 ----- -0.925 -1.174 1.132
RESID 50 (Q): 4.190 0.004 ----- -2.090 -1.658 0.521
RESID 51 (C): -7.296 -0.227 ----- ----- 15.059 0.321
RESID 52 (R): 2.817 0.147 ----- 0.772 -1.891 0.262
RESID 53 (F): 0.864 0.021 ----- -0.472 -1.304 -0.126
RESID 54 (K): -1.173 0.002 ----- 1.186 1.780 -0.399
RESID 55 (K): -5.853 0.083 ----- -0.451 0.240 0.016
RESID 56 (A): -0.303 -0.136 ----- -0.760 -0.147 0.366
RESID 57 (G): -2.167 ----- ----- 0.287 ----- 0.021
RESID 58 (T): -2.724 -0.243 ----- 0.445 0.663 -0.129
RESID 59 (V): 2.528 -0.192 ----- 2.063 0.056 0.309
RESID 60 (C): -4.620 0.443 ----- -4.045 15.176 0.608
RESID 61 (R): 5.189 -0.251 ----- 1.250 -1.422 0.055
RESID 62 (I): 9.442 -0.452 ----- -1.151 -2.023 -0.021
RESID 63 (A): -2.246 -0.025 ----- -2.094 1.475 -0.537
RESID 64 (R): -0.094 -0.145 ----- 0.564 0.558 -0.658
RESID 65 (G): -0.844 ----- ----- 0.649 ----- -0.229
RESID 66 (D): 0.935 0.180 ----- -0.811 -3.163 1.174
RESID 67 (W): -3.255 -0.348 ----- -0.811 -0.417 -0.063
RESID 68 (N): 0.348 -0.150 ----- -1.068 -0.763 -0.536
RESID 69 (D): 0.634 0.169 ----- -2.668 -2.620 -0.200
RESID 70 (D): -0.448 -0.201 ----- -0.395 -0.480 0.015
RESID 71 (Y): -4.820 0.046 ----- -0.529 -0.458 0.124
RESID 72 (C): -2.032 0.350 ----- -5.793 8.298 0.648
RESID 73 (T): -1.630 -0.047 ----- 1.485 1.950 1.262
RESID 74 (G): 1.309 ----- ----- -1.323 ----- 0.821
RESID 75 (K): -1.544 -0.455 ----- -0.896 0.078 0.376
RESID 76 (S): -1.639 0.283 ----- 4.882 0.705 -0.517
RESID 77 (S): 0.671 -0.243 ----- 0.606 0.667 0.678
RESID 78 (D): 0.401 0.130 ----- -1.748 -3.272 0.740
RESID 79 (C): -0.242 0.537 ----- -3.780 11.660 0.225
RESID 80 (P): ----- -0.110 ----- 0.364 0.174 -----
RESID 81 (W): -0.166 -0.054 ----- 2.772 1.129 0.122
RESID 82 (N): 2.360 0.441 ----- -0.994 2.164 -0.268
DATA CS_STAT_INFO N RMS: 3.799 ppm Count: 65 Average Difference: -0.187 +/- 3.823 ppm
DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 89 Average Difference: -0.122 +/- 0.302 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 2.100 ppm Count: 72 Average Difference: 0.891 +/- 1.915 ppm
DATA CS_STAT_INFO CB RMS: 5.201 ppm Count: 65 Average Difference: -1.417 +/- 5.043 ppm
DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 75 Average Difference: -0.155 +/- 0.472 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.801 0.019
RESID 2 (P): CA 61.900 61.900 62.278 -0.378
RESID 2 (P): CB 30.700 30.700 31.706 -1.006
RESID 3 (P): HA 4.540 4.540 4.604 -0.064
RESID 3 (P): CA 62.900 62.900 62.517 0.383
RESID 3 (P): CB 32.100 32.100 32.757 -0.657
RESID 4 (V): N 121.900 121.900 122.633 -0.733
RESID 4 (V): HA 4.200 4.200 4.521 -0.321
RESID 4 (V): CA 62.300 62.300 61.369 0.931
RESID 4 (V): CB 32.800 32.800 30.734 2.066
RESID 4 (V): H 8.330 8.330 8.348 -0.018
RESID 5 (C): N 120.900 120.900 127.486 -6.586
RESID 5 (C): HA 4.700 4.700 4.411 0.289
RESID 5 (C): CA 53.600 53.600 58.961 -5.361
RESID 5 (C): H 8.500 8.500 8.710 -0.210
RESID 6 (G): N 110.200 110.200 113.781 -3.581
RESID 6 (G): CA 46.300 46.300 44.758 1.542
RESID 6 (G): H 8.490 8.490 8.394 0.096
RESID 7 (N): N 120.100 120.100 116.720 3.380
RESID 7 (N): HA 4.730 4.730 4.332 0.398
RESID 7 (N): CA 53.200 53.200 54.093 -0.893
RESID 7 (N): CB 38.700 38.700 39.193 -0.493
RESID 7 (N): H 8.320 8.320 8.180 0.140
RESID 8 (K): N 121.300 121.300 122.702 -1.402
RESID 8 (K): HA 4.340 4.340 4.331 0.009
RESID 8 (K): CA 56.600 56.600 56.699 -0.099
RESID 8 (K): CB 32.900 32.900 31.695 1.206
RESID 8 (K): H 8.260 8.260 8.429 -0.169
RESID 9 (I): N 136.600 136.600 122.040 14.560
RESID 9 (I): HA 4.140 4.140 3.955 0.185
RESID 9 (I): CA 61.300 61.300 61.966 -0.666
RESID 9 (I): CB 38.200 38.200 37.700 0.500
RESID 9 (I): H 8.150 8.150 7.887 0.263
RESID 10 (L): N 125.700 125.700 123.077 2.623
RESID 10 (L): HA 4.420 4.420 4.409 0.011
RESID 10 (L): CA 55.200 55.200 55.844 -0.644
RESID 10 (L): CB 42.300 42.300 40.129 2.171
RESID 10 (L): H 8.230 8.230 8.491 -0.261
RESID 11 (E): N 120.600 120.600 114.503 6.097
RESID 11 (E): HA 4.470 4.470 4.175 0.295
RESID 11 (E): CA 55.500 55.500 56.126 -0.626
RESID 11 (E): CB 28.900 28.900 28.678 0.222
RESID 11 (E): H 8.250 8.250 7.955 0.295
RESID 12 (Q): N 121.600 121.600 117.788 3.812
RESID 12 (Q): HA 4.350 4.350 4.254 0.096
RESID 12 (Q): CA 56.600 56.600 55.549 1.051
RESID 12 (Q): CB 29.200 29.200 29.866 -0.666
RESID 12 (Q): H 8.460 8.460 7.283 1.177
RESID 13 (G): N 110.700 110.700 111.612 -0.912
RESID 13 (G): CA 45.700 45.700 45.015 0.685
RESID 13 (G): H 8.660 8.660 8.777 -0.117
RESID 14 (E): N 118.900 118.900 117.739 1.161
RESID 14 (E): HA 4.530 4.530 4.283 0.247
RESID 14 (E): CA 55.600 55.600 57.089 -1.489
RESID 14 (E): CB 29.700 29.700 30.196 -0.496
RESID 14 (E): H 8.230 8.230 7.919 0.311
RESID 15 (D): N 118.400 118.400 120.050 -1.650
RESID 15 (D): HA 4.990 4.990 4.517 0.473
RESID 15 (D): CA 53.500 53.500 56.505 -3.005
RESID 15 (D): CB 39.700 39.700 41.719 -2.019
RESID 15 (D): H 8.330 8.330 8.444 -0.114
RESID 16 (C): HA 4.340 4.340 4.471 -0.131
RESID 16 (C): H 8.510 8.510 7.700 0.810
RESID 17 (D): N 116.700 116.700 124.204 -7.504
RESID 17 (D): HA 4.740 4.740 4.305 0.435
RESID 17 (D): CA 53.100 53.100 55.275 -2.175
RESID 17 (D): CB 38.600 38.600 39.416 -0.816
RESID 17 (D): H 8.180 8.180 8.749 -0.569
RESID 18 (C): HA 4.730 4.730 3.987 0.743
RESID 18 (C): CB 41.900 41.900 26.957 14.943
RESID 19 (G): H 8.220 8.220 8.254 -0.034
RESID 20 (S): HA 4.920 4.920 4.443 0.477
RESID 20 (S): CA 55.700 55.700 56.822 -1.122
RESID 20 (S): CB 63.500 63.500 62.737 0.763
RESID 20 (S): H 7.830 7.830 8.404 -0.574
RESID 21 (P): HA 4.240 4.240 4.202 0.038
RESID 21 (P): CA 63.400 63.400 64.816 -1.416
RESID 21 (P): CB 31.800 31.800 31.600 0.200
RESID 22 (A): N 119.900 119.900 116.412 3.488
RESID 22 (A): HA 4.220 4.220 4.038 0.182
RESID 22 (A): CA 54.200 54.200 54.394 -0.194
RESID 22 (A): CB 18.500 18.500 18.909 -0.409
RESID 22 (A): H 8.180 8.180 8.015 0.165
RESID 23 (N): N 116.300 116.300 112.242 4.058
RESID 23 (N): HA 4.670 4.670 4.931 -0.261
RESID 23 (N): CA 53.200 53.200 51.935 1.265
RESID 23 (N): CB 39.300 39.300 40.295 -0.995
RESID 23 (N): H 7.960 7.960 8.058 -0.098
RESID 24 (C): HA 4.720 4.720 4.220 0.500
RESID 24 (C): H 8.510 8.510 7.621 0.889
RESID 25 (Q): HA 4.460 4.460 3.947 0.513
RESID 25 (Q): H 8.320 8.320 8.778 -0.458
RESID 26 (D): HA 4.740 4.740 4.785 -0.045
RESID 26 (D): H 8.580 8.580 7.826 0.754
RESID 27 (R): HA 4.680 4.680 3.999 0.681
RESID 27 (R): CA 54.700 54.700 58.504 -3.804
RESID 27 (R): H 8.550 8.550 8.572 -0.022
RESID 28 (C): HA 4.120 4.120 4.742 -0.622
RESID 28 (C): CA 54.400 54.400 58.385 -3.985
RESID 28 (C): CB 19.000 19.000 27.098 -8.098
RESID 28 (C): H 8.910 8.910 8.197 0.713
RESID 29 (C): N 113.300 113.300 119.405 -6.105
RESID 29 (C): HA 5.010 5.010 4.810 0.200
RESID 29 (C): CA 54.300 54.300 56.653 -2.353
RESID 29 (C): H 7.730 7.730 7.854 -0.124
RESID 30 (N): HA 4.730 4.730 4.964 -0.234
RESID 30 (N): CB 38.700 38.700 39.900 -1.200
RESID 30 (N): H 8.870 8.870 8.906 -0.036
RESID 31 (A): N 129.400 129.400 126.057 3.343
RESID 31 (A): HA 4.120 4.120 4.314 -0.194
RESID 31 (A): CA 54.400 54.400 54.788 -0.388
RESID 31 (A): CB 19.000 19.000 19.235 -0.235
RESID 31 (A): H 8.890 8.890 8.395 0.495
RESID 32 (A): N 116.400 116.400 117.964 -1.564
RESID 32 (A): HA 4.340 4.340 4.333 0.007
RESID 32 (A): CA 53.800 53.800 53.381 0.419
RESID 32 (A): CB 19.100 19.100 18.819 0.281
RESID 32 (A): H 8.250 8.250 8.421 -0.171
RESID 33 (T): N 104.300 104.300 109.741 -5.441
RESID 33 (T): HA 4.430 4.430 4.380 0.050
RESID 33 (T): CA 60.500 60.500 60.681 -0.181
RESID 33 (T): CB 70.600 70.600 69.829 0.771
RESID 33 (T): H 7.320 7.320 7.298 0.022
RESID 34 (C): N 123.400 123.400 121.287 2.113
RESID 34 (C): HA 4.170 4.170 4.249 -0.079
RESID 34 (C): CA 56.500 56.500 60.123 -3.623
RESID 34 (C): H 8.710 8.710 8.169 0.541
RESID 35 (K): N 116.900 116.900 116.442 0.458
RESID 35 (K): HA 4.960 4.960 4.860 0.100
RESID 35 (K): CA 53.900 53.900 55.375 -1.475
RESID 35 (K): CB 35.900 35.900 35.887 0.013
RESID 35 (K): H 7.450 7.450 7.826 -0.376
RESID 36 (L): N 119.300 119.300 117.032 2.268
RESID 36 (L): HA 4.800 4.800 4.553 0.247
RESID 36 (L): CB 42.400 42.400 42.756 -0.356
RESID 36 (L): H 8.290 8.290 8.493 -0.203
RESID 37 (T): HA 4.340 4.340 4.819 -0.479
RESID 37 (T): CA 60.200 60.200 59.600 0.600
RESID 37 (T): CB 67.700 67.700 68.637 -0.937
RESID 37 (T): H 8.380 8.380 8.089 0.291
RESID 38 (P): HA 4.380 4.380 4.132 0.248
RESID 38 (P): CA 64.800 64.800 64.233 0.567
RESID 38 (P): CB 31.500 31.500 31.621 -0.121
RESID 39 (G): N 113.300 113.300 113.425 -0.125
RESID 39 (G): CA 45.100 45.100 45.179 -0.079
RESID 39 (G): H 8.830 8.830 8.520 0.310
RESID 40 (S): N 116.700 116.700 116.895 -0.195
RESID 40 (S): HA 4.610 4.610 4.524 0.086
RESID 40 (S): CA 58.800 58.800 58.460 0.340
RESID 40 (S): CB 63.800 63.800 64.245 -0.445
RESID 40 (S): H 8.280 8.280 7.638 0.642
RESID 41 (Q): N 120.600 120.600 120.473 0.127
RESID 41 (Q): HA 4.110 4.110 4.162 -0.052
RESID 41 (Q): CA 55.200 55.200 56.378 -1.178
RESID 41 (Q): CB 31.100 31.100 29.670 1.430
RESID 41 (Q): H 9.190 9.190 7.960 1.230
RESID 42 (C): N 113.200 113.200 117.998 -4.798
RESID 42 (C): HA 4.630 4.630 4.479 0.151
RESID 42 (C): CA 53.700 53.700 57.187 -3.487
RESID 42 (C): CB 45.500 45.500 29.471 16.029
RESID 42 (C): H 7.710 7.710 7.575 0.135
RESID 43 (N): N 114.200 114.200 123.813 -9.613
RESID 43 (N): HA 4.940 4.940 4.777 0.163
RESID 43 (N): CA 53.000 53.000 54.490 -1.490
RESID 43 (N): CB 39.300 39.300 39.250 0.050
RESID 43 (N): H 8.870 8.870 8.692 0.178
RESID 44 (Y): N 118.400 118.400 113.486 4.914
RESID 44 (Y): HA 4.850 4.850 4.604 0.246
RESID 44 (Y): CA 55.300 55.300 57.807 -2.507
RESID 44 (Y): CB 40.700 40.700 39.400 1.300
RESID 44 (Y): H 7.840 7.840 7.289 0.551
RESID 45 (G): N 110.600 110.600 108.207 2.393
RESID 45 (G): CA 44.000 44.000 45.047 -1.047
RESID 45 (G): H 7.960 7.960 8.151 -0.191
RESID 46 (E): N 120.700 120.700 120.246 0.454
RESID 46 (E): HA 4.280 4.280 4.067 0.213
RESID 46 (E): CA 58.500 58.500 60.163 -1.663
RESID 46 (E): CB 29.300 29.300 30.149 -0.849
RESID 46 (E): H 9.160 9.160 8.658 0.502
RESID 47 (C): N 112.400 112.400 117.029 -4.629
RESID 47 (C): HA 4.850 4.850 4.658 0.192
RESID 47 (C): CA 57.100 57.100 58.396 -1.296
RESID 47 (C): CB 41.200 41.200 25.556 15.644
RESID 47 (C): H 8.510 8.510 7.503 1.007
RESID 48 (C): N 123.200 123.200 119.920 3.280
RESID 48 (C): HA 5.160 5.160 5.286 -0.126
RESID 48 (C): CA 54.700 54.700 58.005 -3.305
RESID 48 (C): CB 45.700 45.700 29.001 16.699
RESID 48 (C): H 7.810 7.810 7.683 0.127
RESID 49 (D): N 127.400 127.400 123.936 3.464
RESID 49 (D): HA 4.890 4.890 5.016 -0.126
RESID 49 (D): CA 53.500 53.500 53.512 -0.012
RESID 49 (D): CB 42.400 42.400 44.501 -2.101
RESID 49 (D): H 9.670 9.670 8.323 1.347
RESID 50 (Q): N 127.000 127.000 122.466 4.534
RESID 50 (Q): HA 3.940 3.940 4.009 -0.069
RESID 50 (Q): CA 56.800 56.800 58.519 -1.719
RESID 50 (Q): CB 26.500 26.500 28.008 -1.508
RESID 50 (Q): H 9.450 9.450 9.000 0.450
RESID 51 (C): N 106.100 106.100 119.483 -13.383
RESID 51 (C): HA 4.760 4.760 4.577 0.183
RESID 51 (C): CB 43.200 43.200 27.924 15.276
RESID 51 (C): H 8.700 8.700 8.426 0.274
RESID 52 (R): N 121.000 121.000 118.474 2.526
RESID 52 (R): HA 4.690 4.690 4.527 0.163
RESID 52 (R): CA 55.400 55.400 54.698 0.702
RESID 52 (R): CB 33.100 33.100 35.174 -2.074
RESID 52 (R): H 7.960 7.960 7.768 0.192
RESID 53 (F): N 120.300 120.300 120.373 -0.073
RESID 53 (F): HA 5.050 5.050 5.118 -0.068
RESID 53 (F): CA 56.100 56.100 56.091 0.009
RESID 53 (F): CB 38.200 38.200 39.142 -0.941
RESID 53 (F): H 8.400 8.400 8.380 0.020
RESID 54 (K): N 123.300 123.300 125.829 -2.529
RESID 54 (K): HA 4.250 4.250 4.141 0.109
RESID 54 (K): CA 57.500 57.500 55.790 1.710
RESID 54 (K): CB 34.300 34.300 31.078 3.222
RESID 54 (K): H 8.540 8.540 8.228 0.312
RESID 55 (K): N 119.400 119.400 123.827 -4.427
RESID 55 (K): HA 4.110 4.110 3.954 0.156
RESID 55 (K): CA 56.500 56.500 57.075 -0.575
RESID 55 (K): CB 33.400 33.400 33.172 0.228
RESID 55 (K): H 8.440 8.440 8.067 0.373
RESID 56 (A): N 126.700 126.700 127.228 -0.528
RESID 56 (A): HA 3.920 3.920 4.106 -0.186
RESID 56 (A): CA 52.900 52.900 53.664 -0.764
RESID 56 (A): CB 18.100 18.100 18.045 0.055
RESID 56 (A): H 8.930 8.930 8.596 0.334
RESID 57 (G): N 109.300 109.300 112.039 -2.739
RESID 57 (G): CA 45.100 45.100 44.889 0.211
RESID 57 (G): H 8.460 8.460 8.461 -0.001
RESID 58 (T): N 117.200 117.200 119.721 -2.521
RESID 58 (T): HA 4.260 4.260 4.439 -0.179
RESID 58 (T): CA 63.300 63.300 63.089 0.211
RESID 58 (T): CB 69.600 69.600 69.094 0.506
RESID 58 (T): H 7.660 7.660 7.785 -0.125
RESID 59 (V): N 130.400 130.400 126.814 3.586
RESID 59 (V): HA 3.900 3.900 3.614 0.286
RESID 59 (V): CA 64.400 64.400 62.965 1.435
RESID 59 (V): CB 31.900 31.900 31.728 0.172
RESID 59 (V): H 9.190 9.190 8.632 0.558
RESID 60 (C): N 121.800 121.800 125.296 -3.496
RESID 60 (C): HA 5.050 5.050 4.639 0.411
RESID 60 (C): CA 54.400 54.400 57.466 -3.066
RESID 60 (C): CB 43.000 43.000 27.622 15.378
RESID 60 (C): H 9.130 9.130 8.183 0.947
RESID 61 (R): N 124.100 124.100 118.768 5.332
RESID 61 (R): HA 4.360 4.360 4.636 -0.276
RESID 61 (R): CA 56.800 56.800 55.573 1.227
RESID 61 (R): CB 32.800 32.800 34.483 -1.683
RESID 61 (R): H 7.580 7.580 7.368 0.212
RESID 62 (I): N 126.200 126.200 113.616 12.584
RESID 62 (I): HA 4.090 4.090 4.582 -0.492
RESID 62 (I): CA 60.300 60.300 60.223 0.077
RESID 62 (I): CB 38.700 38.700 39.812 -1.112
RESID 62 (I): H 8.490 8.490 8.383 0.107
RESID 63 (A): N 129.400 129.400 129.662 -0.262
RESID 63 (A): HA 4.310 4.310 4.428 -0.118
RESID 63 (A): CA 51.900 51.900 54.604 -2.704
RESID 63 (A): CB 20.600 20.600 19.641 0.959
RESID 63 (A): H 8.100 8.100 8.986 -0.886
RESID 64 (R): N 120.500 120.500 120.431 0.069
RESID 64 (R): HA 4.290 4.290 4.470 -0.180
RESID 64 (R): CA 56.200 56.200 55.683 0.517
RESID 64 (R): CB 30.500 30.500 29.977 0.523
RESID 64 (R): H 8.140 8.140 8.833 -0.693
RESID 65 (G): N 110.500 110.500 112.882 -2.382
RESID 65 (G): CA 45.100 45.100 44.593 0.507
RESID 65 (G): H 8.040 8.040 8.404 -0.364
RESID 66 (D): N 120.700 120.700 119.287 1.413
RESID 66 (D): HA 4.610 4.610 4.489 0.121
RESID 66 (D): CA 53.300 53.300 53.657 -0.357
RESID 66 (D): CB 37.600 37.600 40.212 -2.612
RESID 66 (D): H 8.380 8.380 7.271 1.109
RESID 67 (W): N 120.100 120.100 123.647 -3.547
RESID 67 (W): HA 4.760 4.760 4.983 -0.223
RESID 67 (W): CA 57.200 57.200 57.926 -0.726
RESID 67 (W): CB 29.100 29.100 29.240 -0.140
RESID 67 (W): H 7.950 7.950 7.866 0.084
RESID 68 (N): N 118.400 118.400 118.512 -0.112
RESID 68 (N): HA 4.790 4.790 4.902 -0.112
RESID 68 (N): CA 52.800 52.800 53.894 -1.094
RESID 68 (N): CB 39.300 39.300 39.717 -0.417
RESID 68 (N): H 8.180 8.180 8.640 -0.460
RESID 69 (D): N 118.500 118.500 118.470 0.030
RESID 69 (D): HA 4.620 4.620 4.407 0.213
RESID 69 (D): CA 53.200 53.200 56.291 -3.091
RESID 69 (D): CB 38.000 38.000 41.228 -3.228
RESID 69 (D): H 8.130 8.130 8.450 -0.320
RESID 70 (D): N 120.500 120.500 121.183 -0.683
RESID 70 (D): HA 5.100 5.100 4.920 0.180
RESID 70 (D): CA 52.500 52.500 53.864 -1.364
RESID 70 (D): CB 42.600 42.600 42.007 0.593
RESID 70 (D): H 8.140 8.140 8.128 0.012
RESID 71 (Y): N 118.900 118.900 124.259 -5.359
RESID 71 (Y): HA 5.210 5.210 4.846 0.364
RESID 71 (Y): CA 56.300 56.300 57.232 -0.932
RESID 71 (Y): CB 42.200 42.200 42.630 -0.430
RESID 71 (Y): H 8.450 8.450 8.126 0.324
RESID 72 (C): N 119.800 119.800 122.688 -2.888
RESID 72 (C): HA 4.900 4.900 4.488 0.412
RESID 72 (C): CA 53.400 53.400 59.411 -6.011
RESID 72 (C): CB 37.200 37.200 29.186 8.014
RESID 72 (C): H 9.330 9.330 8.413 0.917
RESID 73 (T): N 112.700 112.700 114.790 -2.090
RESID 73 (T): HA 4.430 4.430 4.412 0.018
RESID 73 (T): CA 62.300 62.300 60.781 1.519
RESID 73 (T): CB 71.300 71.300 69.065 2.235
RESID 73 (T): H 9.980 9.980 8.802 1.178
RESID 74 (G): N 111.500 111.500 110.955 0.545
RESID 74 (G): CA 45.300 45.300 46.600 -1.300
RESID 74 (G): H 8.580 8.580 7.703 0.877
RESID 75 (K): N 115.900 115.900 117.203 -1.303
RESID 75 (K): HA 4.140 4.140 4.473 -0.333
RESID 75 (K): CA 54.800 54.800 55.545 -0.745
RESID 75 (K): CB 34.200 34.200 33.983 0.217
RESID 75 (K): H 7.900 7.900 7.542 0.358
RESID 76 (S): N 111.000 111.000 112.392 -1.392
RESID 76 (S): HA 4.160 4.160 3.806 0.354
RESID 76 (S): CA 61.400 61.400 56.502 4.898
RESID 76 (S): CB 64.300 64.300 65.144 -0.844
RESID 76 (S): H 6.520 6.520 6.822 -0.302
RESID 77 (S): N 117.100 117.100 112.910 4.190
RESID 77 (S): HA 4.220 4.220 4.638 -0.418
RESID 77 (S): CA 59.800 59.800 58.722 1.078
RESID 77 (S): CB 64.400 64.400 63.793 0.607
RESID 77 (S): H 9.030 9.030 8.335 0.695
RESID 78 (D): N 122.100 122.100 122.126 -0.026
RESID 78 (D): HA 4.930 4.930 4.718 0.212
RESID 78 (D): CA 52.400 52.400 54.352 -1.952
RESID 78 (D): CB 40.800 40.800 44.348 -3.548
RESID 78 (D): H 8.340 8.340 7.168 1.172
RESID 79 (C): N 122.200 122.200 122.298 -0.098
RESID 79 (C): HA 5.320 5.320 4.865 0.455
RESID 79 (C): CA 52.000 52.000 55.266 -3.266
RESID 79 (C): CB 39.300 39.300 27.070 12.230
RESID 79 (C): H 8.960 8.960 8.129 0.831
RESID 80 (P): HA 4.410 4.410 4.161 0.249
RESID 80 (P): CA 63.500 63.500 62.895 0.605
RESID 80 (P): CB 32.400 32.400 32.619 -0.219
RESID 81 (W): N 120.500 120.500 122.993 -2.493
RESID 81 (W): HA 4.550 4.550 4.132 0.418
RESID 81 (W): CA 56.400 56.400 58.983 -2.583
RESID 81 (W): CB 29.500 29.500 28.477 1.022
RESID 81 (W): H 8.400 8.400 7.335 1.065
RESID 82 (N): N 120.400 120.400 112.787 7.613
RESID 82 (N): HA 4.750 4.750 4.493 0.257
RESID 82 (N): CA 53.100 53.100 53.283 -0.184
RESID 82 (N): CB 39.000 39.000 37.886 1.114
RESID 82 (N): H 8.040 8.040 8.325 -0.285
N HA C CA CB H
RESID 3 (P): ----- -0.064 ----- 0.383 -0.657 -----
RESID 4 (V): -0.733 -0.321 ----- 0.931 2.066 -0.018
RESID 5 (C): -6.586 0.289 ----- -5.361 ----- -0.210
RESID 6 (G): -3.581 ----- ----- 1.542 ----- 0.096
RESID 7 (N): 3.380 0.398 ----- -0.893 -0.493 0.140
RESID 8 (K): -1.402 0.009 ----- -0.099 1.206 -0.169
RESID 9 (I): 14.560 0.185 ----- -0.666 0.500 0.263
RESID 10 (L): 2.623 0.011 ----- -0.644 2.171 -0.261
RESID 11 (E): 6.097 0.295 ----- -0.626 0.222 0.295
RESID 12 (Q): 3.812 0.096 ----- 1.051 -0.666 1.177
RESID 13 (G): -0.912 ----- ----- 0.685 ----- -0.117
RESID 14 (E): 1.161 0.247 ----- -1.489 -0.496 0.311
RESID 15 (D): -1.650 0.473 ----- -3.005 -2.019 -0.114
RESID 16 (C): ----- -0.131 ----- ----- ----- 0.810
RESID 17 (D): -7.504 0.435 ----- -2.175 -0.816 -0.569
RESID 18 (C): ----- 0.743 ----- ----- 14.943 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.034
RESID 20 (S): ----- 0.477 ----- -1.122 0.763 -0.574
RESID 21 (P): ----- 0.038 ----- -1.416 0.200 -----
RESID 22 (A): 3.488 0.182 ----- -0.194 -0.409 0.165
RESID 23 (N): 4.058 -0.261 ----- 1.265 -0.995 -0.098
RESID 24 (C): ----- 0.500 ----- ----- ----- 0.889
RESID 25 (Q): ----- 0.513 ----- ----- ----- -0.458
RESID 26 (D): ----- -0.045 ----- ----- ----- 0.754
RESID 27 (R): ----- 0.681 ----- -3.804 ----- -0.022
RESID 28 (C): ----- -0.622 ----- -3.985 -8.098 0.713
RESID 29 (C): -6.105 0.200 ----- -2.353 ----- -0.124
RESID 30 (N): ----- -0.234 ----- ----- -1.200 -0.036
RESID 31 (A): 3.343 -0.194 ----- -0.388 -0.235 0.495
RESID 32 (A): -1.564 0.007 ----- 0.419 0.281 -0.171
RESID 33 (T): -5.441 0.050 ----- -0.181 0.771 0.022
RESID 34 (C): 2.113 -0.079 ----- -3.623 ----- 0.541
RESID 35 (K): 0.458 0.100 ----- -1.475 0.013 -0.376
RESID 36 (L): 2.268 0.247 ----- ----- -0.356 -0.203
RESID 37 (T): ----- -0.479 ----- 0.600 -0.937 0.291
RESID 38 (P): ----- 0.248 ----- 0.567 -0.121 -----
RESID 39 (G): -0.125 ----- ----- -0.079 ----- 0.310
RESID 40 (S): -0.195 0.086 ----- 0.340 -0.445 0.642
RESID 41 (Q): 0.127 -0.052 ----- -1.178 1.430 1.230
RESID 42 (C): -4.798 0.151 ----- -3.487 16.029 0.135
RESID 43 (N): -9.613 0.163 ----- -1.490 0.050 0.178
RESID 44 (Y): 4.914 0.246 ----- -2.507 1.300 0.551
RESID 45 (G): 2.393 ----- ----- -1.047 ----- -0.191
RESID 46 (E): 0.454 0.213 ----- -1.663 -0.849 0.502
RESID 47 (C): -4.629 0.192 ----- -1.296 15.644 1.007
RESID 48 (C): 3.280 -0.126 ----- -3.305 16.699 0.127
RESID 49 (D): 3.464 -0.126 ----- -0.012 -2.101 1.347
RESID 50 (Q): 4.534 -0.069 ----- -1.719 -1.508 0.450
RESID 51 (C): -13.383 0.183 ----- ----- 15.276 0.274
RESID 52 (R): 2.526 0.163 ----- 0.702 -2.074 0.192
RESID 53 (F): -0.073 -0.068 ----- 0.009 -0.941 0.020
RESID 54 (K): -2.529 0.109 ----- 1.710 3.222 0.312
RESID 55 (K): -4.427 0.156 ----- -0.575 0.228 0.373
RESID 56 (A): -0.528 -0.186 ----- -0.764 0.055 0.334
RESID 57 (G): -2.739 ----- ----- 0.211 ----- -0.001
RESID 58 (T): -2.521 -0.179 ----- 0.211 0.506 -0.125
RESID 59 (V): 3.586 0.286 ----- 1.435 0.172 0.558
RESID 60 (C): -3.496 0.411 ----- -3.066 15.378 0.947
RESID 61 (R): 5.332 -0.276 ----- 1.227 -1.683 0.212
RESID 62 (I): 12.584 -0.492 ----- 0.077 -1.112 0.107
RESID 63 (A): -0.262 -0.118 ----- -2.704 0.959 -0.886
RESID 64 (R): 0.069 -0.180 ----- 0.517 0.523 -0.693
RESID 65 (G): -2.382 ----- ----- 0.507 ----- -0.364
RESID 66 (D): 1.413 0.121 ----- -0.357 -2.612 1.109
RESID 67 (W): -3.547 -0.223 ----- -0.726 -0.140 0.084
RESID 68 (N): -0.112 -0.112 ----- -1.094 -0.417 -0.460
RESID 69 (D): 0.030 0.213 ----- -3.091 -3.228 -0.320
RESID 70 (D): -0.683 0.180 ----- -1.364 0.593 0.012
RESID 71 (Y): -5.359 0.364 ----- -0.932 -0.430 0.324
RESID 72 (C): -2.888 0.412 ----- -6.011 8.014 0.917
RESID 73 (T): -2.090 0.018 ----- 1.519 2.235 1.178
RESID 74 (G): 0.545 ----- ----- -1.300 ----- 0.877
RESID 75 (K): -1.303 -0.333 ----- -0.745 0.217 0.358
RESID 76 (S): -1.392 0.354 ----- 4.898 -0.844 -0.302
RESID 77 (S): 4.190 -0.418 ----- 1.078 0.607 0.695
RESID 78 (D): -0.026 0.212 ----- -1.952 -3.548 1.172
RESID 79 (C): -0.098 0.455 ----- -3.266 12.230 0.831
RESID 80 (P): ----- 0.249 ----- 0.605 -0.219 -----
RESID 81 (W): -2.493 0.418 ----- -2.583 1.022 1.065
RESID 82 (N): 7.613 0.257 ----- -0.184 1.114 -0.285
DATA CS_STAT_INFO N RMS: 4.501 ppm Count: 65 Average Difference: 0.042 +/- 4.535 ppm
DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 89 Average Difference: -0.130 +/- 0.300 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.963 ppm Count: 72 Average Difference: 0.832 +/- 1.790 ppm
DATA CS_STAT_INFO CB RMS: 5.331 ppm Count: 65 Average Difference: -1.477 +/- 5.162 ppm
DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 75 Average Difference: -0.243 +/- 0.509 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.681 0.139
RESID 2 (P): CA 61.900 61.900 62.230 -0.330
RESID 2 (P): CB 30.700 30.700 31.635 -0.935
RESID 3 (P): HA 4.540 4.540 4.461 0.079
RESID 3 (P): CA 62.900 62.900 62.946 -0.046
RESID 3 (P): CB 32.100 32.100 32.394 -0.294
RESID 4 (V): N 121.900 121.900 119.652 2.248
RESID 4 (V): HA 4.200 4.200 4.541 -0.341
RESID 4 (V): CA 62.300 62.300 60.959 1.341
RESID 4 (V): CB 32.800 32.800 33.096 -0.296
RESID 4 (V): H 8.330 8.330 7.913 0.417
RESID 5 (C): N 120.900 120.900 124.808 -3.908
RESID 5 (C): HA 4.700 4.700 4.650 0.050
RESID 5 (C): CA 53.600 53.600 57.920 -4.320
RESID 5 (C): H 8.500 8.500 8.975 -0.475
RESID 6 (G): N 110.200 110.200 114.069 -3.869
RESID 6 (G): CA 46.300 46.300 44.764 1.536
RESID 6 (G): H 8.490 8.490 8.330 0.160
RESID 7 (N): N 120.100 120.100 117.093 3.007
RESID 7 (N): HA 4.730 4.730 4.329 0.401
RESID 7 (N): CA 53.200 53.200 54.161 -0.961
RESID 7 (N): CB 38.700 38.700 39.196 -0.496
RESID 7 (N): H 8.320 8.320 8.295 0.025
RESID 8 (K): N 121.300 121.300 123.970 -2.670
RESID 8 (K): HA 4.340 4.340 4.113 0.227
RESID 8 (K): CA 56.600 56.600 56.985 -0.385
RESID 8 (K): CB 32.900 32.900 31.640 1.260
RESID 8 (K): H 8.260 8.260 8.478 -0.218
RESID 9 (I): N 136.600 136.600 123.282 13.318
RESID 9 (I): HA 4.140 4.140 3.939 0.201
RESID 9 (I): CA 61.300 61.300 62.345 -1.045
RESID 9 (I): CB 38.200 38.200 37.561 0.639
RESID 9 (I): H 8.150 8.150 8.130 0.020
RESID 10 (L): N 125.700 125.700 124.116 1.584
RESID 10 (L): HA 4.420 4.420 4.373 0.047
RESID 10 (L): CA 55.200 55.200 55.809 -0.609
RESID 10 (L): CB 42.300 42.300 40.258 2.042
RESID 10 (L): H 8.230 8.230 8.291 -0.061
RESID 11 (E): N 120.600 120.600 114.608 5.992
RESID 11 (E): HA 4.470 4.470 4.099 0.371
RESID 11 (E): CA 55.500 55.500 56.386 -0.886
RESID 11 (E): CB 28.900 28.900 28.673 0.227
RESID 11 (E): H 8.250 8.250 7.920 0.330
RESID 12 (Q): N 121.600 121.600 119.377 2.223
RESID 12 (Q): HA 4.350 4.350 4.547 -0.197
RESID 12 (Q): CA 56.600 56.600 55.854 0.746
RESID 12 (Q): CB 29.200 29.200 29.888 -0.688
RESID 12 (Q): H 8.460 8.460 7.763 0.697
RESID 13 (G): N 110.700 110.700 107.349 3.351
RESID 13 (G): CA 45.700 45.700 45.440 0.260
RESID 13 (G): H 8.660 8.660 8.329 0.331
RESID 14 (E): N 118.900 118.900 114.556 4.344
RESID 14 (E): HA 4.530 4.530 4.166 0.364
RESID 14 (E): CA 55.600 55.600 56.843 -1.243
RESID 14 (E): CB 29.700 29.700 29.881 -0.181
RESID 14 (E): H 8.230 8.230 8.284 -0.054
RESID 15 (D): N 118.400 118.400 120.843 -2.443
RESID 15 (D): HA 4.990 4.990 4.474 0.516
RESID 15 (D): CA 53.500 53.500 58.288 -4.788
RESID 15 (D): CB 39.700 39.700 41.597 -1.897
RESID 15 (D): H 8.330 8.330 8.220 0.110
RESID 16 (C): HA 4.340 4.340 4.495 -0.155
RESID 16 (C): H 8.510 8.510 7.892 0.618
RESID 17 (D): N 116.700 116.700 125.700 -9.000
RESID 17 (D): HA 4.740 4.740 4.383 0.357
RESID 17 (D): CA 53.100 53.100 54.942 -1.842
RESID 17 (D): CB 38.600 38.600 39.671 -1.071
RESID 17 (D): H 8.180 8.180 8.590 -0.410
RESID 18 (C): HA 4.730 4.730 4.036 0.694
RESID 18 (C): CB 41.900 41.900 26.921 14.979
RESID 19 (G): H 8.220 8.220 8.288 -0.068
RESID 20 (S): HA 4.920 4.920 4.465 0.455
RESID 20 (S): CA 55.700 55.700 57.091 -1.391
RESID 20 (S): CB 63.500 63.500 62.540 0.960
RESID 20 (S): H 7.830 7.830 8.229 -0.399
RESID 21 (P): HA 4.240 4.240 4.263 -0.023
RESID 21 (P): CA 63.400 63.400 64.853 -1.454
RESID 21 (P): CB 31.800 31.800 31.595 0.205
RESID 22 (A): N 119.900 119.900 118.350 1.550
RESID 22 (A): HA 4.220 4.220 4.067 0.153
RESID 22 (A): CA 54.200 54.200 54.118 0.082
RESID 22 (A): CB 18.500 18.500 18.325 0.175
RESID 22 (A): H 8.180 8.180 8.612 -0.432
RESID 23 (N): N 116.300 116.300 112.048 4.252
RESID 23 (N): HA 4.670 4.670 4.898 -0.228
RESID 23 (N): CA 53.200 53.200 52.458 0.742
RESID 23 (N): CB 39.300 39.300 40.684 -1.383
RESID 23 (N): H 7.960 7.960 7.829 0.131
RESID 24 (C): HA 4.720 4.720 4.293 0.427
RESID 24 (C): H 8.510 8.510 7.964 0.546
RESID 25 (Q): HA 4.460 4.460 3.945 0.515
RESID 25 (Q): H 8.320 8.320 8.553 -0.233
RESID 26 (D): HA 4.740 4.740 4.631 0.109
RESID 26 (D): H 8.580 8.580 8.362 0.218
RESID 27 (R): HA 4.680 4.680 4.262 0.418
RESID 27 (R): CA 54.700 54.700 58.183 -3.483
RESID 27 (R): H 8.550 8.550 8.131 0.419
RESID 28 (C): HA 4.120 4.120 4.785 -0.665
RESID 28 (C): CA 54.400 54.400 58.378 -3.978
RESID 28 (C): CB 19.000 19.000 26.512 -7.511
RESID 28 (C): H 8.910 8.910 8.588 0.322
RESID 29 (C): N 113.300 113.300 118.907 -5.607
RESID 29 (C): HA 5.010 5.010 4.839 0.171
RESID 29 (C): CA 54.300 54.300 56.672 -2.372
RESID 29 (C): H 7.730 7.730 7.781 -0.051
RESID 30 (N): HA 4.730 4.730 4.980 -0.250
RESID 30 (N): CB 38.700 38.700 39.952 -1.252
RESID 30 (N): H 8.870 8.870 8.604 0.266
RESID 31 (A): N 129.400 129.400 126.761 2.639
RESID 31 (A): HA 4.120 4.120 4.260 -0.140
RESID 31 (A): CA 54.400 54.400 54.625 -0.225
RESID 31 (A): CB 19.000 19.000 19.204 -0.204
RESID 31 (A): H 8.890 8.890 8.610 0.280
RESID 32 (A): N 116.400 116.400 117.706 -1.306
RESID 32 (A): HA 4.340 4.340 4.261 0.079
RESID 32 (A): CA 53.800 53.800 53.734 0.065
RESID 32 (A): CB 19.100 19.100 18.797 0.303
RESID 32 (A): H 8.250 8.250 8.315 -0.065
RESID 33 (T): N 104.300 104.300 110.235 -5.935
RESID 33 (T): HA 4.430 4.430 4.397 0.033
RESID 33 (T): CA 60.500 60.500 60.798 -0.298
RESID 33 (T): CB 70.600 70.600 69.100 1.500
RESID 33 (T): H 7.320 7.320 7.512 -0.192
RESID 34 (C): N 123.400 123.400 119.969 3.431
RESID 34 (C): HA 4.170 4.170 4.306 -0.136
RESID 34 (C): CA 56.500 56.500 60.031 -3.531
RESID 34 (C): H 8.710 8.710 8.447 0.263
RESID 35 (K): N 116.900 116.900 118.741 -1.841
RESID 35 (K): HA 4.960 4.960 4.853 0.107
RESID 35 (K): CA 53.900 53.900 55.255 -1.355
RESID 35 (K): CB 35.900 35.900 36.010 -0.110
RESID 35 (K): H 7.450 7.450 7.746 -0.296
RESID 36 (L): N 119.300 119.300 120.268 -0.968
RESID 36 (L): HA 4.800 4.800 4.356 0.444
RESID 36 (L): CB 42.400 42.400 41.893 0.507
RESID 36 (L): H 8.290 8.290 8.182 0.108
RESID 37 (T): HA 4.340 4.340 4.696 -0.356
RESID 37 (T): CA 60.200 60.200 59.927 0.273
RESID 37 (T): CB 67.700 67.700 68.685 -0.985
RESID 37 (T): H 8.380 8.380 8.021 0.359
RESID 38 (P): HA 4.380 4.380 4.335 0.045
RESID 38 (P): CA 64.800 64.800 64.291 0.509
RESID 38 (P): CB 31.500 31.500 31.728 -0.228
RESID 39 (G): N 113.300 113.300 111.685 1.615
RESID 39 (G): CA 45.100 45.100 44.696 0.404
RESID 39 (G): H 8.830 8.830 8.455 0.375
RESID 40 (S): N 116.700 116.700 117.810 -1.110
RESID 40 (S): HA 4.610 4.610 4.586 0.024
RESID 40 (S): CA 58.800 58.800 58.998 -0.198
RESID 40 (S): CB 63.800 63.800 63.606 0.194
RESID 40 (S): H 8.280 8.280 7.749 0.531
RESID 41 (Q): N 120.600 120.600 125.532 -4.932
RESID 41 (Q): HA 4.110 4.110 4.137 -0.027
RESID 41 (Q): CA 55.200 55.200 57.469 -2.269
RESID 41 (Q): CB 31.100 31.100 29.493 1.607
RESID 41 (Q): H 9.190 9.190 7.997 1.193
RESID 42 (C): N 113.200 113.200 114.216 -1.016
RESID 42 (C): HA 4.630 4.630 4.771 -0.141
RESID 42 (C): CA 53.700 53.700 56.412 -2.712
RESID 42 (C): CB 45.500 45.500 30.762 14.738
RESID 42 (C): H 7.710 7.710 7.322 0.388
RESID 43 (N): N 114.200 114.200 118.363 -4.163
RESID 43 (N): HA 4.940 4.940 4.646 0.294
RESID 43 (N): CA 53.000 53.000 54.542 -1.542
RESID 43 (N): CB 39.300 39.300 39.409 -0.109
RESID 43 (N): H 8.870 8.870 8.804 0.066
RESID 44 (Y): N 118.400 118.400 112.981 5.419
RESID 44 (Y): HA 4.850 4.850 4.601 0.249
RESID 44 (Y): CA 55.300 55.300 57.477 -2.177
RESID 44 (Y): CB 40.700 40.700 39.736 0.964
RESID 44 (Y): H 7.840 7.840 7.133 0.707
RESID 45 (G): N 110.600 110.600 107.833 2.767
RESID 45 (G): CA 44.000 44.000 44.845 -0.845
RESID 45 (G): H 7.960 7.960 8.042 -0.082
RESID 46 (E): N 120.700 120.700 119.265 1.435
RESID 46 (E): HA 4.280 4.280 4.145 0.135
RESID 46 (E): CA 58.500 58.500 59.958 -1.458
RESID 46 (E): CB 29.300 29.300 30.038 -0.738
RESID 46 (E): H 9.160 9.160 8.484 0.676
RESID 47 (C): N 112.400 112.400 115.700 -3.300
RESID 47 (C): HA 4.850 4.850 4.681 0.169
RESID 47 (C): CA 57.100 57.100 59.247 -2.147
RESID 47 (C): CB 41.200 41.200 26.643 14.557
RESID 47 (C): H 8.510 8.510 7.501 1.009
RESID 48 (C): N 123.200 123.200 119.955 3.245
RESID 48 (C): HA 5.160 5.160 4.952 0.208
RESID 48 (C): CA 54.700 54.700 60.174 -5.474
RESID 48 (C): CB 45.700 45.700 27.448 18.252
RESID 48 (C): H 7.810 7.810 8.153 -0.343
RESID 49 (D): N 127.400 127.400 127.321 0.079
RESID 49 (D): HA 4.890 4.890 4.947 -0.057
RESID 49 (D): CA 53.500 53.500 53.868 -0.368
RESID 49 (D): CB 42.400 42.400 43.383 -0.983
RESID 49 (D): H 9.670 9.670 8.868 0.802
RESID 50 (Q): N 127.000 127.000 123.603 3.397
RESID 50 (Q): HA 3.940 3.940 3.988 -0.048
RESID 50 (Q): CA 56.800 56.800 58.756 -1.956
RESID 50 (Q): CB 26.500 26.500 28.118 -1.618
RESID 50 (Q): H 9.450 9.450 8.987 0.463
RESID 51 (C): N 106.100 106.100 118.480 -12.380
RESID 51 (C): HA 4.760 4.760 4.646 0.114
RESID 51 (C): CB 43.200 43.200 27.999 15.201
RESID 51 (C): H 8.700 8.700 8.417 0.283
RESID 52 (R): N 121.000 121.000 118.581 2.419
RESID 52 (R): HA 4.690 4.690 4.522 0.168
RESID 52 (R): CA 55.400 55.400 53.974 1.426
RESID 52 (R): CB 33.100 33.100 34.105 -1.005
RESID 52 (R): H 7.960 7.960 7.746 0.214
RESID 53 (F): N 120.300 120.300 120.134 0.166
RESID 53 (F): HA 5.050 5.050 5.193 -0.143
RESID 53 (F): CA 56.100 56.100 55.969 0.131
RESID 53 (F): CB 38.200 38.200 39.696 -1.496
RESID 53 (F): H 8.400 8.400 8.376 0.024
RESID 54 (K): N 123.300 123.300 124.566 -1.266
RESID 54 (K): HA 4.250 4.250 4.244 0.006
RESID 54 (K): CA 57.500 57.500 55.759 1.741
RESID 54 (K): CB 34.300 34.300 31.596 2.704
RESID 54 (K): H 8.540 8.540 8.958 -0.418
RESID 55 (K): N 119.400 119.400 124.790 -5.390
RESID 55 (K): HA 4.110 4.110 3.999 0.111
RESID 55 (K): CA 56.500 56.500 56.901 -0.401
RESID 55 (K): CB 33.400 33.400 33.187 0.213
RESID 55 (K): H 8.440 8.440 8.374 0.066
RESID 56 (A): N 126.700 126.700 126.816 -0.116
RESID 56 (A): HA 3.920 3.920 4.060 -0.140
RESID 56 (A): CA 52.900 52.900 53.724 -0.824
RESID 56 (A): CB 18.100 18.100 18.267 -0.167
RESID 56 (A): H 8.930 8.930 8.567 0.363
RESID 57 (G): N 109.300 109.300 111.974 -2.674
RESID 57 (G): CA 45.100 45.100 44.802 0.298
RESID 57 (G): H 8.460 8.460 8.444 0.016
RESID 58 (T): N 117.200 117.200 119.937 -2.737
RESID 58 (T): HA 4.260 4.260 4.416 -0.156
RESID 58 (T): CA 63.300 63.300 63.475 -0.175
RESID 58 (T): CB 69.600 69.600 69.508 0.092
RESID 58 (T): H 7.660 7.660 7.735 -0.075
RESID 59 (V): N 130.400 130.400 127.491 2.909
RESID 59 (V): HA 3.900 3.900 4.182 -0.282
RESID 59 (V): CA 64.400 64.400 61.550 2.850
RESID 59 (V): CB 31.900 31.900 31.924 -0.024
RESID 59 (V): H 9.190 9.190 8.726 0.464
RESID 60 (C): N 121.800 121.800 126.804 -5.004
RESID 60 (C): HA 5.050 5.050 4.558 0.492
RESID 60 (C): CA 54.400 54.400 58.492 -4.092
RESID 60 (C): CB 43.000 43.000 27.593 15.407
RESID 60 (C): H 9.130 9.130 8.223 0.907
RESID 61 (R): N 124.100 124.100 118.648 5.452
RESID 61 (R): HA 4.360 4.360 4.642 -0.282
RESID 61 (R): CA 56.800 56.800 55.337 1.463
RESID 61 (R): CB 32.800 32.800 34.670 -1.870
RESID 61 (R): H 7.580 7.580 7.415 0.165
RESID 62 (I): N 126.200 126.200 115.947 10.253
RESID 62 (I): HA 4.090 4.090 4.612 -0.522
RESID 62 (I): CA 60.300 60.300 61.273 -0.973
RESID 62 (I): CB 38.700 38.700 40.689 -1.989
RESID 62 (I): H 8.490 8.490 8.445 0.045
RESID 63 (A): N 129.400 129.400 132.594 -3.194
RESID 63 (A): HA 4.310 4.310 4.434 -0.124
RESID 63 (A): CA 51.900 51.900 54.253 -2.353
RESID 63 (A): CB 20.600 20.600 18.983 1.617
RESID 63 (A): H 8.100 8.100 8.579 -0.479
RESID 64 (R): N 120.500 120.500 121.020 -0.520
RESID 64 (R): HA 4.290 4.290 4.465 -0.175
RESID 64 (R): CA 56.200 56.200 55.950 0.250
RESID 64 (R): CB 30.500 30.500 30.451 0.049
RESID 64 (R): H 8.140 8.140 8.713 -0.573
RESID 65 (G): N 110.500 110.500 112.872 -2.372
RESID 65 (G): CA 45.100 45.100 44.560 0.540
RESID 65 (G): H 8.040 8.040 8.333 -0.293
RESID 66 (D): N 120.700 120.700 119.041 1.659
RESID 66 (D): HA 4.610 4.610 4.481 0.129
RESID 66 (D): CA 53.300 53.300 53.730 -0.430
RESID 66 (D): CB 37.600 37.600 40.371 -2.771
RESID 66 (D): H 8.380 8.380 7.190 1.190
RESID 67 (W): N 120.100 120.100 123.110 -3.010
RESID 67 (W): HA 4.760 4.760 5.058 -0.298
RESID 67 (W): CA 57.200 57.200 57.883 -0.683
RESID 67 (W): CB 29.100 29.100 29.502 -0.402
RESID 67 (W): H 7.950 7.950 7.590 0.360
RESID 68 (N): N 118.400 118.400 117.422 0.978
RESID 68 (N): HA 4.790 4.790 4.954 -0.164
RESID 68 (N): CA 52.800 52.800 53.723 -0.923
RESID 68 (N): CB 39.300 39.300 40.366 -1.066
RESID 68 (N): H 8.180 8.180 8.873 -0.693
RESID 69 (D): N 118.500 118.500 118.105 0.395
RESID 69 (D): HA 4.620 4.620 4.519 0.101
RESID 69 (D): CA 53.200 53.200 56.277 -3.077
RESID 69 (D): CB 38.000 38.000 41.188 -3.188
RESID 69 (D): H 8.130 8.130 8.362 -0.232
RESID 70 (D): N 120.500 120.500 120.819 -0.319
RESID 70 (D): HA 5.100 5.100 5.265 -0.165
RESID 70 (D): CA 52.500 52.500 52.853 -0.353
RESID 70 (D): CB 42.600 42.600 42.897 -0.297
RESID 70 (D): H 8.140 8.140 8.084 0.056
RESID 71 (Y): N 118.900 118.900 123.765 -4.865
RESID 71 (Y): HA 5.210 5.210 5.194 0.016
RESID 71 (Y): CA 56.300 56.300 56.806 -0.506
RESID 71 (Y): CB 42.200 42.200 42.667 -0.467
RESID 71 (Y): H 8.450 8.450 8.340 0.110
RESID 72 (C): N 119.800 119.800 122.280 -2.480
RESID 72 (C): HA 4.900 4.900 4.455 0.445
RESID 72 (C): CA 53.400 53.400 59.654 -6.254
RESID 72 (C): CB 37.200 37.200 29.107 8.093
RESID 72 (C): H 9.330 9.330 8.831 0.499
RESID 73 (T): N 112.700 112.700 114.661 -1.961
RESID 73 (T): HA 4.430 4.430 4.450 -0.020
RESID 73 (T): CA 62.300 62.300 61.118 1.182
RESID 73 (T): CB 71.300 71.300 69.716 1.584
RESID 73 (T): H 9.980 9.980 8.770 1.210
RESID 74 (G): N 111.500 111.500 110.699 0.801
RESID 74 (G): CA 45.300 45.300 46.575 -1.275
RESID 74 (G): H 8.580 8.580 7.742 0.838
RESID 75 (K): N 115.900 115.900 116.773 -0.873
RESID 75 (K): HA 4.140 4.140 4.601 -0.461
RESID 75 (K): CA 54.800 54.800 55.586 -0.786
RESID 75 (K): CB 34.200 34.200 34.187 0.013
RESID 75 (K): H 7.900 7.900 7.624 0.276
RESID 76 (S): N 111.000 111.000 112.923 -1.923
RESID 76 (S): HA 4.160 4.160 3.925 0.235
RESID 76 (S): CA 61.400 61.400 57.007 4.393
RESID 76 (S): CB 64.300 64.300 65.226 -0.926
RESID 76 (S): H 6.520 6.520 7.133 -0.613
RESID 77 (S): N 117.100 117.100 115.877 1.223
RESID 77 (S): HA 4.220 4.220 4.341 -0.121
RESID 77 (S): CA 59.800 59.800 59.244 0.556
RESID 77 (S): CB 64.400 64.400 63.702 0.698
RESID 77 (S): H 9.030 9.030 8.339 0.691
RESID 78 (D): N 122.100 122.100 122.244 -0.144
RESID 78 (D): HA 4.930 4.930 4.777 0.153
RESID 78 (D): CA 52.400 52.400 54.297 -1.897
RESID 78 (D): CB 40.800 40.800 43.810 -3.010
RESID 78 (D): H 8.340 8.340 7.442 0.898
RESID 79 (C): N 122.200 122.200 122.051 0.149
RESID 79 (C): HA 5.320 5.320 4.892 0.428
RESID 79 (C): CA 52.000 52.000 55.803 -3.804
RESID 79 (C): CB 39.300 39.300 27.719 11.581
RESID 79 (C): H 8.960 8.960 8.625 0.335
RESID 80 (P): HA 4.410 4.410 4.570 -0.160
RESID 80 (P): CA 63.500 63.500 63.122 0.378
RESID 80 (P): CB 32.400 32.400 32.264 0.137
RESID 81 (W): N 120.500 120.500 121.065 -0.565
RESID 81 (W): HA 4.550 4.550 4.670 -0.120
RESID 81 (W): CA 56.400 56.400 53.897 2.503
RESID 81 (W): CB 29.500 29.500 28.494 1.006
RESID 81 (W): H 8.400 8.400 8.383 0.017
RESID 82 (N): N 120.400 120.400 116.322 4.078
RESID 82 (N): HA 4.750 4.750 4.429 0.321
RESID 82 (N): CA 53.100 53.100 54.024 -0.924
RESID 82 (N): CB 39.000 39.000 36.939 2.061
RESID 82 (N): H 8.040 8.040 8.427 -0.387
N HA C CA CB H
RESID 3 (P): ----- 0.079 ----- -0.046 -0.294 -----
RESID 4 (V): 2.248 -0.341 ----- 1.341 -0.296 0.417
RESID 5 (C): -3.908 0.050 ----- -4.320 ----- -0.475
RESID 6 (G): -3.869 ----- ----- 1.536 ----- 0.160
RESID 7 (N): 3.007 0.401 ----- -0.961 -0.496 0.025
RESID 8 (K): -2.670 0.227 ----- -0.385 1.260 -0.218
RESID 9 (I): 13.318 0.201 ----- -1.045 0.639 0.020
RESID 10 (L): 1.584 0.047 ----- -0.609 2.042 -0.061
RESID 11 (E): 5.992 0.371 ----- -0.886 0.227 0.330
RESID 12 (Q): 2.223 -0.197 ----- 0.746 -0.688 0.697
RESID 13 (G): 3.351 ----- ----- 0.260 ----- 0.331
RESID 14 (E): 4.344 0.364 ----- -1.243 -0.181 -0.054
RESID 15 (D): -2.443 0.516 ----- -4.788 -1.897 0.110
RESID 16 (C): ----- -0.155 ----- ----- ----- 0.618
RESID 17 (D): -9.000 0.357 ----- -1.842 -1.071 -0.410
RESID 18 (C): ----- 0.694 ----- ----- 14.979 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.068
RESID 20 (S): ----- 0.455 ----- -1.391 0.960 -0.399
RESID 21 (P): ----- -0.023 ----- -1.454 0.205 -----
RESID 22 (A): 1.550 0.153 ----- 0.082 0.175 -0.432
RESID 23 (N): 4.252 -0.228 ----- 0.742 -1.383 0.131
RESID 24 (C): ----- 0.427 ----- ----- ----- 0.546
RESID 25 (Q): ----- 0.515 ----- ----- ----- -0.233
RESID 26 (D): ----- 0.109 ----- ----- ----- 0.218
RESID 27 (R): ----- 0.418 ----- -3.483 ----- 0.419
RESID 28 (C): ----- -0.665 ----- -3.978 -7.511 0.322
RESID 29 (C): -5.607 0.171 ----- -2.372 ----- -0.051
RESID 30 (N): ----- -0.250 ----- ----- -1.252 0.266
RESID 31 (A): 2.639 -0.140 ----- -0.225 -0.204 0.280
RESID 32 (A): -1.306 0.079 ----- 0.065 0.303 -0.065
RESID 33 (T): -5.935 0.033 ----- -0.298 1.500 -0.192
RESID 34 (C): 3.431 -0.136 ----- -3.531 ----- 0.263
RESID 35 (K): -1.841 0.107 ----- -1.355 -0.110 -0.296
RESID 36 (L): -0.968 0.444 ----- ----- 0.507 0.108
RESID 37 (T): ----- -0.356 ----- 0.273 -0.985 0.359
RESID 38 (P): ----- 0.045 ----- 0.509 -0.228 -----
RESID 39 (G): 1.615 ----- ----- 0.404 ----- 0.375
RESID 40 (S): -1.110 0.024 ----- -0.198 0.194 0.531
RESID 41 (Q): -4.932 -0.027 ----- -2.269 1.607 1.193
RESID 42 (C): -1.016 -0.141 ----- -2.712 14.738 0.388
RESID 43 (N): -4.163 0.294 ----- -1.542 -0.109 0.066
RESID 44 (Y): 5.419 0.249 ----- -2.177 0.964 0.707
RESID 45 (G): 2.767 ----- ----- -0.845 ----- -0.082
RESID 46 (E): 1.435 0.135 ----- -1.458 -0.738 0.676
RESID 47 (C): -3.300 0.169 ----- -2.147 14.557 1.009
RESID 48 (C): 3.245 0.208 ----- -5.474 18.252 -0.343
RESID 49 (D): 0.079 -0.057 ----- -0.368 -0.983 0.802
RESID 50 (Q): 3.397 -0.048 ----- -1.956 -1.618 0.463
RESID 51 (C): -12.380 0.114 ----- ----- 15.201 0.283
RESID 52 (R): 2.419 0.168 ----- 1.426 -1.005 0.214
RESID 53 (F): 0.166 -0.143 ----- 0.131 -1.496 0.024
RESID 54 (K): -1.266 0.006 ----- 1.741 2.704 -0.418
RESID 55 (K): -5.390 0.111 ----- -0.401 0.213 0.066
RESID 56 (A): -0.116 -0.140 ----- -0.824 -0.167 0.363
RESID 57 (G): -2.674 ----- ----- 0.298 ----- 0.016
RESID 58 (T): -2.737 -0.156 ----- -0.175 0.092 -0.075
RESID 59 (V): 2.909 -0.282 ----- 2.850 -0.024 0.464
RESID 60 (C): -5.004 0.492 ----- -4.092 15.407 0.907
RESID 61 (R): 5.452 -0.282 ----- 1.463 -1.870 0.165
RESID 62 (I): 10.253 -0.522 ----- -0.973 -1.989 0.045
RESID 63 (A): -3.194 -0.124 ----- -2.353 1.617 -0.479
RESID 64 (R): -0.520 -0.175 ----- 0.250 0.049 -0.573
RESID 65 (G): -2.372 ----- ----- 0.540 ----- -0.293
RESID 66 (D): 1.659 0.129 ----- -0.430 -2.771 1.190
RESID 67 (W): -3.010 -0.298 ----- -0.683 -0.402 0.360
RESID 68 (N): 0.978 -0.164 ----- -0.923 -1.066 -0.693
RESID 69 (D): 0.395 0.101 ----- -3.077 -3.188 -0.232
RESID 70 (D): -0.319 -0.165 ----- -0.353 -0.297 0.056
RESID 71 (Y): -4.865 0.016 ----- -0.506 -0.467 0.110
RESID 72 (C): -2.480 0.445 ----- -6.254 8.093 0.499
RESID 73 (T): -1.961 -0.020 ----- 1.182 1.584 1.210
RESID 74 (G): 0.801 ----- ----- -1.275 ----- 0.838
RESID 75 (K): -0.873 -0.461 ----- -0.786 0.013 0.276
RESID 76 (S): -1.923 0.235 ----- 4.393 -0.926 -0.613
RESID 77 (S): 1.223 -0.121 ----- 0.556 0.698 0.691
RESID 78 (D): -0.144 0.153 ----- -1.897 -3.010 0.898
RESID 79 (C): 0.149 0.428 ----- -3.804 11.581 0.335
RESID 80 (P): ----- -0.160 ----- 0.378 0.137 -----
RESID 81 (W): -0.565 -0.120 ----- 2.503 1.006 0.017
RESID 82 (N): 4.078 0.321 ----- -0.924 2.061 -0.387
DATA CS_STAT_INFO N RMS: 4.074 ppm Count: 65 Average Difference: 0.115 +/- 4.104 ppm
DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 89 Average Difference: -0.102 +/- 0.295 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 2.068 ppm Count: 72 Average Difference: 0.858 +/- 1.895 ppm
DATA CS_STAT_INFO CB RMS: 5.259 ppm Count: 65 Average Difference: -1.445 +/- 5.097 ppm
DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 75 Average Difference: -0.183 +/- 0.441 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.496 0.324
RESID 2 (P): CA 61.900 61.900 62.102 -0.202
RESID 2 (P): CB 30.700 30.700 31.710 -1.010
RESID 3 (P): HA 4.540 4.540 4.359 0.181
RESID 3 (P): CA 62.900 62.900 63.275 -0.375
RESID 3 (P): CB 32.100 32.100 31.898 0.202
RESID 4 (V): N 121.900 121.900 120.968 0.932
RESID 4 (V): HA 4.200 4.200 4.492 -0.292
RESID 4 (V): CA 62.300 62.300 60.094 2.206
RESID 4 (V): CB 32.800 32.800 32.152 0.648
RESID 4 (V): H 8.330 8.330 7.966 0.364
RESID 5 (C): N 120.900 120.900 124.194 -3.294
RESID 5 (C): HA 4.700 4.700 4.492 0.208
RESID 5 (C): CA 53.600 53.600 58.934 -5.334
RESID 5 (C): H 8.500 8.500 8.796 -0.296
RESID 6 (G): N 110.200 110.200 115.362 -5.162
RESID 6 (G): CA 46.300 46.300 44.853 1.447
RESID 6 (G): H 8.490 8.490 8.338 0.152
RESID 7 (N): N 120.100 120.100 117.031 3.069
RESID 7 (N): HA 4.730 4.730 4.337 0.393
RESID 7 (N): CA 53.200 53.200 54.259 -1.059
RESID 7 (N): CB 38.700 38.700 39.016 -0.316
RESID 7 (N): H 8.320 8.320 8.205 0.115
RESID 8 (K): N 121.300 121.300 124.089 -2.789
RESID 8 (K): HA 4.340 4.340 4.236 0.104
RESID 8 (K): CA 56.600 56.600 56.862 -0.262
RESID 8 (K): CB 32.900 32.900 32.017 0.883
RESID 8 (K): H 8.260 8.260 8.315 -0.055
RESID 9 (I): N 136.600 136.600 122.984 13.616
RESID 9 (I): HA 4.140 4.140 3.887 0.253
RESID 9 (I): CA 61.300 61.300 62.205 -0.905
RESID 9 (I): CB 38.200 38.200 37.858 0.342
RESID 9 (I): H 8.150 8.150 8.160 -0.010
RESID 10 (L): N 125.700 125.700 121.086 4.614
RESID 10 (L): HA 4.420 4.420 4.473 -0.053
RESID 10 (L): CA 55.200 55.200 55.575 -0.376
RESID 10 (L): CB 42.300 42.300 40.880 1.420
RESID 10 (L): H 8.230 8.230 8.385 -0.155
RESID 11 (E): N 120.600 120.600 113.243 7.357
RESID 11 (E): HA 4.470 4.470 4.117 0.353
RESID 11 (E): CA 55.500 55.500 56.707 -1.207
RESID 11 (E): CB 28.900 28.900 28.187 0.713
RESID 11 (E): H 8.250 8.250 7.919 0.331
RESID 12 (Q): N 121.600 121.600 119.393 2.207
RESID 12 (Q): HA 4.350 4.350 4.551 -0.201
RESID 12 (Q): CA 56.600 56.600 55.306 1.294
RESID 12 (Q): CB 29.200 29.200 30.022 -0.822
RESID 12 (Q): H 8.460 8.460 7.805 0.655
RESID 13 (G): N 110.700 110.700 108.030 2.670
RESID 13 (G): CA 45.700 45.700 46.070 -0.370
RESID 13 (G): H 8.660 8.660 8.591 0.069
RESID 14 (E): N 118.900 118.900 114.436 4.464
RESID 14 (E): HA 4.530 4.530 4.248 0.282
RESID 14 (E): CA 55.600 55.600 56.819 -1.219
RESID 14 (E): CB 29.700 29.700 28.745 0.955
RESID 14 (E): H 8.230 8.230 8.108 0.122
RESID 15 (D): N 118.400 118.400 121.123 -2.723
RESID 15 (D): HA 4.990 4.990 4.394 0.596
RESID 15 (D): CA 53.500 53.500 57.870 -4.370
RESID 15 (D): CB 39.700 39.700 41.516 -1.816
RESID 15 (D): H 8.330 8.330 8.438 -0.108
RESID 16 (C): HA 4.340 4.340 4.467 -0.127
RESID 16 (C): H 8.510 8.510 8.250 0.260
RESID 17 (D): N 116.700 116.700 122.562 -5.862
RESID 17 (D): HA 4.740 4.740 4.443 0.297
RESID 17 (D): CA 53.100 53.100 55.296 -2.196
RESID 17 (D): CB 38.600 38.600 38.419 0.181
RESID 17 (D): H 8.180 8.180 8.663 -0.483
RESID 18 (C): HA 4.730 4.730 3.944 0.786
RESID 18 (C): CB 41.900 41.900 27.179 14.721
RESID 19 (G): H 8.220 8.220 8.288 -0.068
RESID 20 (S): HA 4.920 4.920 4.414 0.506
RESID 20 (S): CA 55.700 55.700 56.803 -1.103
RESID 20 (S): CB 63.500 63.500 63.405 0.095
RESID 20 (S): H 7.830 7.830 8.250 -0.420
RESID 21 (P): HA 4.240 4.240 4.183 0.057
RESID 21 (P): CA 63.400 63.400 65.359 -1.959
RESID 21 (P): CB 31.800 31.800 31.546 0.254
RESID 22 (A): N 119.900 119.900 118.417 1.483
RESID 22 (A): HA 4.220 4.220 4.084 0.136
RESID 22 (A): CA 54.200 54.200 54.131 0.069
RESID 22 (A): CB 18.500 18.500 18.269 0.231
RESID 22 (A): H 8.180 8.180 8.515 -0.335
RESID 23 (N): N 116.300 116.300 113.222 3.078
RESID 23 (N): HA 4.670 4.670 4.899 -0.229
RESID 23 (N): CA 53.200 53.200 52.692 0.508
RESID 23 (N): CB 39.300 39.300 39.525 -0.225
RESID 23 (N): H 7.960 7.960 8.115 -0.155
RESID 24 (C): HA 4.720 4.720 4.187 0.533
RESID 24 (C): H 8.510 8.510 7.945 0.565
RESID 25 (Q): HA 4.460 4.460 4.640 -0.180
RESID 25 (Q): H 8.320 8.320 8.136 0.184
RESID 26 (D): HA 4.740 4.740 4.743 -0.003
RESID 26 (D): H 8.580 8.580 8.467 0.113
RESID 27 (R): HA 4.680 4.680 4.389 0.291
RESID 27 (R): CA 54.700 54.700 56.080 -1.380
RESID 27 (R): H 8.550 8.550 7.910 0.640
RESID 28 (C): HA 4.120 4.120 4.232 -0.112
RESID 28 (C): CA 54.400 54.400 58.490 -4.090
RESID 28 (C): CB 19.000 19.000 24.172 -5.172
RESID 28 (C): H 8.910 8.910 8.339 0.571
RESID 29 (C): N 113.300 113.300 120.625 -7.325
RESID 29 (C): HA 5.010 5.010 4.571 0.439
RESID 29 (C): CA 54.300 54.300 57.671 -3.371
RESID 29 (C): H 7.730 7.730 7.743 -0.013
RESID 30 (N): HA 4.730 4.730 5.108 -0.378
RESID 30 (N): CB 38.700 38.700 40.630 -1.930
RESID 30 (N): H 8.870 8.870 8.974 -0.104
RESID 31 (A): N 129.400 129.400 127.485 1.915
RESID 31 (A): HA 4.120 4.120 4.343 -0.223
RESID 31 (A): CA 54.400 54.400 54.305 0.095
RESID 31 (A): CB 19.000 19.000 19.211 -0.211
RESID 31 (A): H 8.890 8.890 8.744 0.146
RESID 32 (A): N 116.400 116.400 118.704 -2.304
RESID 32 (A): HA 4.340 4.340 4.441 -0.101
RESID 32 (A): CA 53.800 53.800 53.757 0.043
RESID 32 (A): CB 19.100 19.100 18.796 0.304
RESID 32 (A): H 8.250 8.250 7.605 0.645
RESID 33 (T): N 104.300 104.300 109.422 -5.122
RESID 33 (T): HA 4.430 4.430 4.409 0.021
RESID 33 (T): CA 60.500 60.500 60.569 -0.069
RESID 33 (T): CB 70.600 70.600 69.777 0.823
RESID 33 (T): H 7.320 7.320 7.412 -0.092
RESID 34 (C): N 123.400 123.400 120.648 2.752
RESID 34 (C): HA 4.170 4.170 4.240 -0.070
RESID 34 (C): CA 56.500 56.500 60.057 -3.557
RESID 34 (C): H 8.710 8.710 8.234 0.476
RESID 35 (K): N 116.900 116.900 118.212 -1.312
RESID 35 (K): HA 4.960 4.960 4.883 0.077
RESID 35 (K): CA 53.900 53.900 55.373 -1.473
RESID 35 (K): CB 35.900 35.900 36.028 -0.128
RESID 35 (K): H 7.450 7.450 7.719 -0.269
RESID 36 (L): N 119.300 119.300 119.011 0.289
RESID 36 (L): HA 4.800 4.800 5.003 -0.203
RESID 36 (L): CB 42.400 42.400 42.983 -0.583
RESID 36 (L): H 8.290 8.290 8.473 -0.183
RESID 37 (T): HA 4.340 4.340 4.520 -0.180
RESID 37 (T): CA 60.200 60.200 60.801 -0.601
RESID 37 (T): CB 67.700 67.700 68.442 -0.742
RESID 37 (T): H 8.380 8.380 8.429 -0.049
RESID 38 (P): HA 4.380 4.380 4.260 0.120
RESID 38 (P): CA 64.800 64.800 64.469 0.331
RESID 38 (P): CB 31.500 31.500 31.717 -0.217
RESID 39 (G): N 113.300 113.300 109.714 3.586
RESID 39 (G): CA 45.100 45.100 45.112 -0.012
RESID 39 (G): H 8.830 8.830 8.673 0.157
RESID 40 (S): N 116.700 116.700 116.683 0.017
RESID 40 (S): HA 4.610 4.610 5.004 -0.394
RESID 40 (S): CA 58.800 58.800 57.062 1.738
RESID 40 (S): CB 63.800 63.800 64.960 -1.160
RESID 40 (S): H 8.280 8.280 7.531 0.749
RESID 41 (Q): N 120.600 120.600 125.790 -5.190
RESID 41 (Q): HA 4.110 4.110 3.833 0.277
RESID 41 (Q): CA 55.200 55.200 58.033 -2.833
RESID 41 (Q): CB 31.100 31.100 28.988 2.112
RESID 41 (Q): H 9.190 9.190 7.968 1.222
RESID 42 (C): N 113.200 113.200 110.729 2.471
RESID 42 (C): HA 4.630 4.630 4.495 0.135
RESID 42 (C): CA 53.700 53.700 56.993 -3.293
RESID 42 (C): CB 45.500 45.500 30.052 15.448
RESID 42 (C): H 7.710 7.710 7.441 0.269
RESID 43 (N): N 114.200 114.200 117.755 -3.555
RESID 43 (N): HA 4.940 4.940 5.038 -0.098
RESID 43 (N): CA 53.000 53.000 53.354 -0.354
RESID 43 (N): CB 39.300 39.300 41.435 -2.135
RESID 43 (N): H 8.870 8.870 8.536 0.334
RESID 44 (Y): N 118.400 118.400 114.757 3.643
RESID 44 (Y): HA 4.850 4.850 4.769 0.081
RESID 44 (Y): CA 55.300 55.300 56.361 -1.062
RESID 44 (Y): CB 40.700 40.700 40.574 0.126
RESID 44 (Y): H 7.840 7.840 7.318 0.522
RESID 45 (G): N 110.600 110.600 110.714 -0.114
RESID 45 (G): CA 44.000 44.000 45.048 -1.048
RESID 45 (G): H 7.960 7.960 8.154 -0.194
RESID 46 (E): N 120.700 120.700 119.658 1.042
RESID 46 (E): HA 4.280 4.280 4.158 0.122
RESID 46 (E): CA 58.500 58.500 58.614 -0.114
RESID 46 (E): CB 29.300 29.300 29.955 -0.655
RESID 46 (E): H 9.160 9.160 8.616 0.544
RESID 47 (C): N 112.400 112.400 117.745 -5.345
RESID 47 (C): HA 4.850 4.850 4.664 0.186
RESID 47 (C): CA 57.100 57.100 58.163 -1.063
RESID 47 (C): CB 41.200 41.200 25.459 15.741
RESID 47 (C): H 8.510 8.510 7.446 1.064
RESID 48 (C): N 123.200 123.200 120.553 2.647
RESID 48 (C): HA 5.160 5.160 5.237 -0.077
RESID 48 (C): CA 54.700 54.700 58.996 -4.296
RESID 48 (C): CB 45.700 45.700 29.988 15.712
RESID 48 (C): H 7.810 7.810 7.780 0.030
RESID 49 (D): N 127.400 127.400 122.368 5.032
RESID 49 (D): HA 4.890 4.890 4.768 0.122
RESID 49 (D): CA 53.500 53.500 54.747 -1.247
RESID 49 (D): CB 42.400 42.400 43.028 -0.628
RESID 49 (D): H 9.670 9.670 8.570 1.100
RESID 50 (Q): N 127.000 127.000 121.172 5.828
RESID 50 (Q): HA 3.940 3.940 3.831 0.109
RESID 50 (Q): CA 56.800 56.800 59.245 -2.445
RESID 50 (Q): CB 26.500 26.500 28.284 -1.784
RESID 50 (Q): H 9.450 9.450 8.892 0.558
RESID 51 (C): N 106.100 106.100 117.808 -11.708
RESID 51 (C): HA 4.760 4.760 5.201 -0.441
RESID 51 (C): CB 43.200 43.200 28.001 15.199
RESID 51 (C): H 8.700 8.700 8.170 0.530
RESID 52 (R): N 121.000 121.000 117.818 3.182
RESID 52 (R): HA 4.690 4.690 4.744 -0.054
RESID 52 (R): CA 55.400 55.400 54.691 0.709
RESID 52 (R): CB 33.100 33.100 34.725 -1.625
RESID 52 (R): H 7.960 7.960 7.875 0.085
RESID 53 (F): N 120.300 120.300 118.744 1.556
RESID 53 (F): HA 5.050 5.050 5.061 -0.011
RESID 53 (F): CA 56.100 56.100 55.853 0.246
RESID 53 (F): CB 38.200 38.200 39.763 -1.563
RESID 53 (F): H 8.400 8.400 9.016 -0.616
RESID 54 (K): N 123.300 123.300 124.090 -0.790
RESID 54 (K): HA 4.250 4.250 4.190 0.060
RESID 54 (K): CA 57.500 57.500 56.607 0.893
RESID 54 (K): CB 34.300 34.300 32.906 1.394
RESID 54 (K): H 8.540 8.540 8.704 -0.164
RESID 55 (K): N 119.400 119.400 125.179 -5.779
RESID 55 (K): HA 4.110 4.110 4.045 0.065
RESID 55 (K): CA 56.500 56.500 56.677 -0.177
RESID 55 (K): CB 33.400 33.400 33.288 0.112
RESID 55 (K): H 8.440 8.440 8.610 -0.170
RESID 56 (A): N 126.700 126.700 128.132 -1.432
RESID 56 (A): HA 3.920 3.920 4.098 -0.178
RESID 56 (A): CA 52.900 52.900 53.634 -0.734
RESID 56 (A): CB 18.100 18.100 18.500 -0.400
RESID 56 (A): H 8.930 8.930 8.621 0.309
RESID 57 (G): N 109.300 109.300 111.195 -1.895
RESID 57 (G): CA 45.100 45.100 44.843 0.257
RESID 57 (G): H 8.460 8.460 8.421 0.039
RESID 58 (T): N 117.200 117.200 119.943 -2.743
RESID 58 (T): HA 4.260 4.260 4.374 -0.114
RESID 58 (T): CA 63.300 63.300 63.513 -0.213
RESID 58 (T): CB 69.600 69.600 68.909 0.691
RESID 58 (T): H 7.660 7.660 7.781 -0.121
RESID 59 (V): N 130.400 130.400 127.767 2.633
RESID 59 (V): HA 3.900 3.900 3.604 0.296
RESID 59 (V): CA 64.400 64.400 63.228 1.172
RESID 59 (V): CB 31.900 31.900 31.758 0.142
RESID 59 (V): H 9.190 9.190 8.740 0.450
RESID 60 (C): N 121.800 121.800 126.384 -4.584
RESID 60 (C): HA 5.050 5.050 4.586 0.464
RESID 60 (C): CA 54.400 54.400 58.159 -3.759
RESID 60 (C): CB 43.000 43.000 27.500 15.500
RESID 60 (C): H 9.130 9.130 8.135 0.995
RESID 61 (R): N 124.100 124.100 117.172 6.928
RESID 61 (R): HA 4.360 4.360 4.642 -0.282
RESID 61 (R): CA 56.800 56.800 54.981 1.819
RESID 61 (R): CB 32.800 32.800 33.729 -0.929
RESID 61 (R): H 7.580 7.580 7.371 0.209
RESID 62 (I): N 126.200 126.200 116.295 9.905
RESID 62 (I): HA 4.090 4.090 4.504 -0.414
RESID 62 (I): CA 60.300 60.300 60.779 -0.479
RESID 62 (I): CB 38.700 38.700 41.255 -2.555
RESID 62 (I): H 8.490 8.490 8.357 0.133
RESID 63 (A): N 129.400 129.400 132.283 -2.883
RESID 63 (A): HA 4.310 4.310 4.339 -0.029
RESID 63 (A): CA 51.900 51.900 54.465 -2.565
RESID 63 (A): CB 20.600 20.600 19.489 1.111
RESID 63 (A): H 8.100 8.100 8.634 -0.534
RESID 64 (R): N 120.500 120.500 120.573 -0.073
RESID 64 (R): HA 4.290 4.290 4.499 -0.209
RESID 64 (R): CA 56.200 56.200 56.055 0.145
RESID 64 (R): CB 30.500 30.500 30.784 -0.284
RESID 64 (R): H 8.140 8.140 8.804 -0.664
RESID 65 (G): N 110.500 110.500 111.343 -0.843
RESID 65 (G): CA 45.100 45.100 44.509 0.591
RESID 65 (G): H 8.040 8.040 8.257 -0.217
RESID 66 (D): N 120.700 120.700 119.139 1.561
RESID 66 (D): HA 4.610 4.610 4.557 0.053
RESID 66 (D): CA 53.300 53.300 54.222 -0.922
RESID 66 (D): CB 37.600 37.600 40.952 -3.352
RESID 66 (D): H 8.380 8.380 7.132 1.248
RESID 67 (W): N 120.100 120.100 123.055 -2.955
RESID 67 (W): HA 4.760 4.760 5.126 -0.366
RESID 67 (W): CA 57.200 57.200 58.238 -1.038
RESID 67 (W): CB 29.100 29.100 29.571 -0.471
RESID 67 (W): H 7.950 7.950 8.011 -0.061
RESID 68 (N): N 118.400 118.400 118.147 0.253
RESID 68 (N): HA 4.790 4.790 4.937 -0.147
RESID 68 (N): CA 52.800 52.800 53.861 -1.061
RESID 68 (N): CB 39.300 39.300 40.047 -0.747
RESID 68 (N): H 8.180 8.180 8.623 -0.443
RESID 69 (D): N 118.500 118.500 118.443 0.057
RESID 69 (D): HA 4.620 4.620 4.400 0.220
RESID 69 (D): CA 53.200 53.200 56.347 -3.147
RESID 69 (D): CB 38.000 38.000 41.225 -3.225
RESID 69 (D): H 8.130 8.130 8.518 -0.388
RESID 70 (D): N 120.500 120.500 121.031 -0.531
RESID 70 (D): HA 5.100 5.100 5.012 0.088
RESID 70 (D): CA 52.500 52.500 53.494 -0.994
RESID 70 (D): CB 42.600 42.600 42.204 0.396
RESID 70 (D): H 8.140 8.140 8.149 -0.009
RESID 71 (Y): N 118.900 118.900 123.973 -5.073
RESID 71 (Y): HA 5.210 5.210 4.868 0.342
RESID 71 (Y): CA 56.300 56.300 57.126 -0.826
RESID 71 (Y): CB 42.200 42.200 42.914 -0.714
RESID 71 (Y): H 8.450 8.450 8.427 0.023
RESID 72 (C): N 119.800 119.800 121.156 -1.356
RESID 72 (C): HA 4.900 4.900 4.534 0.366
RESID 72 (C): CA 53.400 53.400 59.172 -5.772
RESID 72 (C): CB 37.200 37.200 28.945 8.255
RESID 72 (C): H 9.330 9.330 8.501 0.829
RESID 73 (T): N 112.700 112.700 114.903 -2.203
RESID 73 (T): HA 4.430 4.430 4.403 0.027
RESID 73 (T): CA 62.300 62.300 61.004 1.296
RESID 73 (T): CB 71.300 71.300 69.335 1.965
RESID 73 (T): H 9.980 9.980 8.689 1.291
RESID 74 (G): N 111.500 111.500 111.680 -0.180
RESID 74 (G): CA 45.300 45.300 46.600 -1.300
RESID 74 (G): H 8.580 8.580 7.670 0.910
RESID 75 (K): N 115.900 115.900 117.103 -1.203
RESID 75 (K): HA 4.140 4.140 4.620 -0.480
RESID 75 (K): CA 54.800 54.800 55.794 -0.994
RESID 75 (K): CB 34.200 34.200 33.757 0.443
RESID 75 (K): H 7.900 7.900 7.742 0.158
RESID 76 (S): N 111.000 111.000 112.343 -1.343
RESID 76 (S): HA 4.160 4.160 3.945 0.215
RESID 76 (S): CA 61.400 61.400 56.734 4.666
RESID 76 (S): CB 64.300 64.300 64.955 -0.655
RESID 76 (S): H 6.520 6.520 6.867 -0.347
RESID 77 (S): N 117.100 117.100 112.955 4.145
RESID 77 (S): HA 4.220 4.220 4.090 0.130
RESID 77 (S): CA 59.800 59.800 58.492 1.308
RESID 77 (S): CB 64.400 64.400 63.663 0.738
RESID 77 (S): H 9.030 9.030 8.030 1.000
RESID 78 (D): N 122.100 122.100 121.819 0.281
RESID 78 (D): HA 4.930 4.930 4.738 0.192
RESID 78 (D): CA 52.400 52.400 54.178 -1.778
RESID 78 (D): CB 40.800 40.800 44.199 -3.399
RESID 78 (D): H 8.340 8.340 7.536 0.804
RESID 79 (C): N 122.200 122.200 122.967 -0.767
RESID 79 (C): HA 5.320 5.320 4.813 0.507
RESID 79 (C): CA 52.000 52.000 55.391 -3.391
RESID 79 (C): CB 39.300 39.300 27.669 11.632
RESID 79 (C): H 8.960 8.960 8.585 0.375
RESID 80 (P): HA 4.410 4.410 4.084 0.326
RESID 80 (P): CA 63.500 63.500 62.906 0.594
RESID 80 (P): CB 32.400 32.400 32.776 -0.376
RESID 81 (W): N 120.500 120.500 120.862 -0.362
RESID 81 (W): HA 4.550 4.550 4.247 0.303
RESID 81 (W): CA 56.400 56.400 57.972 -1.572
RESID 81 (W): CB 29.500 29.500 28.355 1.145
RESID 81 (W): H 8.400 8.400 7.591 0.809
RESID 82 (N): N 120.400 120.400 110.602 9.798
RESID 82 (N): HA 4.750 4.750 4.416 0.334
RESID 82 (N): CA 53.100 53.100 54.096 -0.996
RESID 82 (N): CB 39.000 39.000 36.229 2.771
RESID 82 (N): H 8.040 8.040 8.376 -0.336
N HA C CA CB H
RESID 3 (P): ----- 0.181 ----- -0.375 0.202 -----
RESID 4 (V): 0.932 -0.292 ----- 2.206 0.648 0.364
RESID 5 (C): -3.294 0.208 ----- -5.334 ----- -0.296
RESID 6 (G): -5.162 ----- ----- 1.447 ----- 0.152
RESID 7 (N): 3.069 0.393 ----- -1.059 -0.316 0.115
RESID 8 (K): -2.789 0.104 ----- -0.262 0.883 -0.055
RESID 9 (I): 13.616 0.253 ----- -0.905 0.342 -0.010
RESID 10 (L): 4.614 -0.053 ----- -0.376 1.420 -0.155
RESID 11 (E): 7.357 0.353 ----- -1.207 0.713 0.331
RESID 12 (Q): 2.207 -0.201 ----- 1.294 -0.822 0.655
RESID 13 (G): 2.670 ----- ----- -0.370 ----- 0.069
RESID 14 (E): 4.464 0.282 ----- -1.219 0.955 0.122
RESID 15 (D): -2.723 0.596 ----- -4.370 -1.816 -0.108
RESID 16 (C): ----- -0.127 ----- ----- ----- 0.260
RESID 17 (D): -5.862 0.297 ----- -2.196 0.181 -0.483
RESID 18 (C): ----- 0.786 ----- ----- 14.721 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.068
RESID 20 (S): ----- 0.506 ----- -1.103 0.095 -0.420
RESID 21 (P): ----- 0.057 ----- -1.959 0.254 -----
RESID 22 (A): 1.483 0.136 ----- 0.069 0.231 -0.335
RESID 23 (N): 3.078 -0.229 ----- 0.508 -0.225 -0.155
RESID 24 (C): ----- 0.533 ----- ----- ----- 0.565
RESID 25 (Q): ----- -0.180 ----- ----- ----- 0.184
RESID 26 (D): ----- -0.003 ----- ----- ----- 0.113
RESID 27 (R): ----- 0.291 ----- -1.380 ----- 0.640
RESID 28 (C): ----- -0.112 ----- -4.090 -5.172 0.571
RESID 29 (C): -7.325 0.439 ----- -3.371 ----- -0.013
RESID 30 (N): ----- -0.378 ----- ----- -1.930 -0.104
RESID 31 (A): 1.915 -0.223 ----- 0.095 -0.211 0.146
RESID 32 (A): -2.304 -0.101 ----- 0.043 0.304 0.645
RESID 33 (T): -5.122 0.021 ----- -0.069 0.823 -0.092
RESID 34 (C): 2.752 -0.070 ----- -3.557 ----- 0.476
RESID 35 (K): -1.312 0.077 ----- -1.473 -0.128 -0.269
RESID 36 (L): 0.289 -0.203 ----- ----- -0.583 -0.183
RESID 37 (T): ----- -0.180 ----- -0.601 -0.742 -0.049
RESID 38 (P): ----- 0.120 ----- 0.331 -0.217 -----
RESID 39 (G): 3.586 ----- ----- -0.012 ----- 0.157
RESID 40 (S): 0.017 -0.394 ----- 1.738 -1.160 0.749
RESID 41 (Q): -5.190 0.277 ----- -2.833 2.112 1.222
RESID 42 (C): 2.471 0.135 ----- -3.293 15.448 0.269
RESID 43 (N): -3.555 -0.098 ----- -0.354 -2.135 0.334
RESID 44 (Y): 3.643 0.081 ----- -1.062 0.126 0.522
RESID 45 (G): -0.114 ----- ----- -1.048 ----- -0.194
RESID 46 (E): 1.042 0.122 ----- -0.114 -0.655 0.544
RESID 47 (C): -5.345 0.186 ----- -1.063 15.741 1.064
RESID 48 (C): 2.647 -0.077 ----- -4.296 15.712 0.030
RESID 49 (D): 5.032 0.122 ----- -1.247 -0.628 1.100
RESID 50 (Q): 5.828 0.109 ----- -2.445 -1.784 0.558
RESID 51 (C): -11.708 -0.441 ----- ----- 15.199 0.530
RESID 52 (R): 3.182 -0.054 ----- 0.709 -1.625 0.085
RESID 53 (F): 1.556 -0.011 ----- 0.246 -1.563 -0.616
RESID 54 (K): -0.790 0.060 ----- 0.893 1.394 -0.164
RESID 55 (K): -5.779 0.065 ----- -0.177 0.112 -0.170
RESID 56 (A): -1.432 -0.178 ----- -0.734 -0.400 0.309
RESID 57 (G): -1.895 ----- ----- 0.257 ----- 0.039
RESID 58 (T): -2.743 -0.114 ----- -0.213 0.691 -0.121
RESID 59 (V): 2.633 0.296 ----- 1.172 0.142 0.450
RESID 60 (C): -4.584 0.464 ----- -3.759 15.500 0.995
RESID 61 (R): 6.928 -0.282 ----- 1.819 -0.929 0.209
RESID 62 (I): 9.905 -0.414 ----- -0.479 -2.555 0.133
RESID 63 (A): -2.883 -0.029 ----- -2.565 1.111 -0.534
RESID 64 (R): -0.073 -0.209 ----- 0.145 -0.284 -0.664
RESID 65 (G): -0.843 ----- ----- 0.591 ----- -0.217
RESID 66 (D): 1.561 0.053 ----- -0.922 -3.352 1.248
RESID 67 (W): -2.955 -0.366 ----- -1.038 -0.471 -0.061
RESID 68 (N): 0.253 -0.147 ----- -1.061 -0.747 -0.443
RESID 69 (D): 0.057 0.220 ----- -3.147 -3.225 -0.388
RESID 70 (D): -0.531 0.088 ----- -0.994 0.396 -0.009
RESID 71 (Y): -5.073 0.342 ----- -0.826 -0.714 0.023
RESID 72 (C): -1.356 0.366 ----- -5.772 8.255 0.829
RESID 73 (T): -2.203 0.027 ----- 1.296 1.965 1.291
RESID 74 (G): -0.180 ----- ----- -1.300 ----- 0.910
RESID 75 (K): -1.203 -0.480 ----- -0.994 0.443 0.158
RESID 76 (S): -1.343 0.215 ----- 4.666 -0.655 -0.347
RESID 77 (S): 4.145 0.130 ----- 1.308 0.738 1.000
RESID 78 (D): 0.281 0.192 ----- -1.778 -3.399 0.804
RESID 79 (C): -0.767 0.507 ----- -3.391 11.632 0.375
RESID 80 (P): ----- 0.326 ----- 0.594 -0.376 -----
RESID 81 (W): -0.362 0.303 ----- -1.572 1.145 0.809
RESID 82 (N): 9.798 0.334 ----- -0.996 2.771 -0.336
DATA CS_STAT_INFO N RMS: 4.313 ppm Count: 65 Average Difference: -0.219 +/- 4.341 ppm
DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 89 Average Difference: -0.121 +/- 0.293 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 2.009 ppm Count: 72 Average Difference: 0.882 +/- 1.818 ppm
DATA CS_STAT_INFO CB RMS: 5.184 ppm Count: 65 Average Difference: -1.424 +/- 5.023 ppm
DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 75 Average Difference: -0.201 +/- 0.472 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.612 0.208
RESID 2 (P): CA 61.900 61.900 62.334 -0.434
RESID 2 (P): CB 30.700 30.700 31.567 -0.867
RESID 3 (P): HA 4.540 4.540 4.478 0.062
RESID 3 (P): CA 62.900 62.900 62.333 0.567
RESID 3 (P): CB 32.100 32.100 32.489 -0.389
RESID 4 (V): N 121.900 121.900 123.308 -1.408
RESID 4 (V): HA 4.200 4.200 4.155 0.045
RESID 4 (V): CA 62.300 62.300 61.914 0.386
RESID 4 (V): CB 32.800 32.800 29.899 2.901
RESID 4 (V): H 8.330 8.330 8.349 -0.019
RESID 5 (C): N 120.900 120.900 128.419 -7.519
RESID 5 (C): HA 4.700 4.700 4.318 0.382
RESID 5 (C): CA 53.600 53.600 60.121 -6.521
RESID 5 (C): H 8.500 8.500 8.524 -0.024
RESID 6 (G): N 110.200 110.200 113.930 -3.730
RESID 6 (G): CA 46.300 46.300 44.784 1.516
RESID 6 (G): H 8.490 8.490 8.424 0.066
RESID 7 (N): N 120.100 120.100 117.343 2.757
RESID 7 (N): HA 4.730 4.730 4.380 0.350
RESID 7 (N): CA 53.200 53.200 54.450 -1.250
RESID 7 (N): CB 38.700 38.700 39.385 -0.685
RESID 7 (N): H 8.320 8.320 8.156 0.164
RESID 8 (K): N 121.300 121.300 120.309 0.991
RESID 8 (K): HA 4.340 4.340 4.323 0.017
RESID 8 (K): CA 56.600 56.600 56.725 -0.125
RESID 8 (K): CB 32.900 32.900 31.984 0.916
RESID 8 (K): H 8.260 8.260 8.318 -0.058
RESID 9 (I): N 136.600 136.600 123.126 13.474
RESID 9 (I): HA 4.140 4.140 3.969 0.171
RESID 9 (I): CA 61.300 61.300 62.248 -0.948
RESID 9 (I): CB 38.200 38.200 38.004 0.196
RESID 9 (I): H 8.150 8.150 8.346 -0.196
RESID 10 (L): N 125.700 125.700 121.467 4.233
RESID 10 (L): HA 4.420 4.420 4.519 -0.099
RESID 10 (L): CA 55.200 55.200 54.720 0.480
RESID 10 (L): CB 42.300 42.300 41.409 0.891
RESID 10 (L): H 8.230 8.230 8.398 -0.168
RESID 11 (E): N 120.600 120.600 114.718 5.882
RESID 11 (E): HA 4.470 4.470 4.225 0.245
RESID 11 (E): CA 55.500 55.500 56.466 -0.966
RESID 11 (E): CB 28.900 28.900 29.244 -0.344
RESID 11 (E): H 8.250 8.250 7.815 0.435
RESID 12 (Q): N 121.600 121.600 118.448 3.152
RESID 12 (Q): HA 4.350 4.350 4.467 -0.117
RESID 12 (Q): CA 56.600 56.600 56.179 0.421
RESID 12 (Q): CB 29.200 29.200 29.546 -0.346
RESID 12 (Q): H 8.460 8.460 7.801 0.659
RESID 13 (G): N 110.700 110.700 107.153 3.547
RESID 13 (G): CA 45.700 45.700 45.786 -0.086
RESID 13 (G): H 8.660 8.660 8.654 0.006
RESID 14 (E): N 118.900 118.900 114.979 3.921
RESID 14 (E): HA 4.530 4.530 4.174 0.356
RESID 14 (E): CA 55.600 55.600 56.879 -1.278
RESID 14 (E): CB 29.700 29.700 29.611 0.089
RESID 14 (E): H 8.230 8.230 8.377 -0.147
RESID 15 (D): N 118.400 118.400 119.672 -1.272
RESID 15 (D): HA 4.990 4.990 4.519 0.471
RESID 15 (D): CA 53.500 53.500 57.244 -3.744
RESID 15 (D): CB 39.700 39.700 41.659 -1.959
RESID 15 (D): H 8.330 8.330 8.417 -0.087
RESID 16 (C): HA 4.340 4.340 4.517 -0.177
RESID 16 (C): H 8.510 8.510 7.932 0.578
RESID 17 (D): N 116.700 116.700 119.968 -3.268
RESID 17 (D): HA 4.740 4.740 4.238 0.502
RESID 17 (D): CA 53.100 53.100 55.598 -2.498
RESID 17 (D): CB 38.600 38.600 38.870 -0.270
RESID 17 (D): H 8.180 8.180 8.897 -0.717
RESID 18 (C): HA 4.730 4.730 3.931 0.799
RESID 18 (C): CB 41.900 41.900 27.158 14.742
RESID 19 (G): H 8.220 8.220 8.640 -0.420
RESID 20 (S): HA 4.920 4.920 4.392 0.528
RESID 20 (S): CA 55.700 55.700 56.496 -0.796
RESID 20 (S): CB 63.500 63.500 63.076 0.424
RESID 20 (S): H 7.830 7.830 8.465 -0.635
RESID 21 (P): HA 4.240 4.240 4.205 0.035
RESID 21 (P): CA 63.400 63.400 65.028 -1.628
RESID 21 (P): CB 31.800 31.800 31.442 0.357
RESID 22 (A): N 119.900 119.900 115.669 4.231
RESID 22 (A): HA 4.220 4.220 4.045 0.175
RESID 22 (A): CA 54.200 54.200 54.387 -0.187
RESID 22 (A): CB 18.500 18.500 18.764 -0.264
RESID 22 (A): H 8.180 8.180 8.059 0.121
RESID 23 (N): N 116.300 116.300 113.168 3.132
RESID 23 (N): HA 4.670 4.670 4.897 -0.227
RESID 23 (N): CA 53.200 53.200 53.684 -0.484
RESID 23 (N): CB 39.300 39.300 41.158 -1.858
RESID 23 (N): H 7.960 7.960 8.268 -0.308
RESID 24 (C): HA 4.720 4.720 4.280 0.440
RESID 24 (C): H 8.510 8.510 7.470 1.040
RESID 25 (Q): HA 4.460 4.460 4.002 0.458
RESID 25 (Q): H 8.320 8.320 8.478 -0.158
RESID 26 (D): HA 4.740 4.740 4.688 0.052
RESID 26 (D): H 8.580 8.580 8.235 0.345
RESID 27 (R): HA 4.680 4.680 4.258 0.422
RESID 27 (R): CA 54.700 54.700 56.777 -2.077
RESID 27 (R): H 8.550 8.550 8.117 0.433
RESID 28 (C): HA 4.120 4.120 4.616 -0.496
RESID 28 (C): CA 54.400 54.400 58.075 -3.675
RESID 28 (C): CB 19.000 19.000 25.097 -6.097
RESID 28 (C): H 8.910 8.910 8.581 0.329
RESID 29 (C): N 113.300 113.300 120.156 -6.856
RESID 29 (C): HA 5.010 5.010 4.611 0.399
RESID 29 (C): CA 54.300 54.300 57.970 -3.670
RESID 29 (C): H 7.730 7.730 7.928 -0.198
RESID 30 (N): HA 4.730 4.730 4.977 -0.247
RESID 30 (N): CB 38.700 38.700 39.912 -1.212
RESID 30 (N): H 8.870 8.870 8.932 -0.062
RESID 31 (A): N 129.400 129.400 127.037 2.363
RESID 31 (A): HA 4.120 4.120 4.375 -0.255
RESID 31 (A): CA 54.400 54.400 54.475 -0.075
RESID 31 (A): CB 19.000 19.000 19.111 -0.111
RESID 31 (A): H 8.890 8.890 8.554 0.336
RESID 32 (A): N 116.400 116.400 119.239 -2.839
RESID 32 (A): HA 4.340 4.340 4.287 0.053
RESID 32 (A): CA 53.800 53.800 53.331 0.469
RESID 32 (A): CB 19.100 19.100 19.079 0.021
RESID 32 (A): H 8.250 8.250 8.410 -0.160
RESID 33 (T): N 104.300 104.300 110.038 -5.738
RESID 33 (T): HA 4.430 4.430 4.424 0.006
RESID 33 (T): CA 60.500 60.500 60.752 -0.252
RESID 33 (T): CB 70.600 70.600 69.722 0.878
RESID 33 (T): H 7.320 7.320 7.520 -0.200
RESID 34 (C): N 123.400 123.400 120.712 2.688
RESID 34 (C): HA 4.170 4.170 4.261 -0.091
RESID 34 (C): CA 56.500 56.500 60.019 -3.519
RESID 34 (C): H 8.710 8.710 8.122 0.588
RESID 35 (K): N 116.900 116.900 117.910 -1.010
RESID 35 (K): HA 4.960 4.960 4.922 0.038
RESID 35 (K): CA 53.900 53.900 55.284 -1.384
RESID 35 (K): CB 35.900 35.900 36.041 -0.141
RESID 35 (K): H 7.450 7.450 7.746 -0.296
RESID 36 (L): N 119.300 119.300 117.846 1.454
RESID 36 (L): HA 4.800 4.800 4.683 0.117
RESID 36 (L): CB 42.400 42.400 42.473 -0.073
RESID 36 (L): H 8.290 8.290 8.426 -0.136
RESID 37 (T): HA 4.340 4.340 4.673 -0.333
RESID 37 (T): CA 60.200 60.200 59.657 0.543
RESID 37 (T): CB 67.700 67.700 68.503 -0.803
RESID 37 (T): H 8.380 8.380 8.011 0.369
RESID 38 (P): HA 4.380 4.380 4.274 0.106
RESID 38 (P): CA 64.800 64.800 64.549 0.251
RESID 38 (P): CB 31.500 31.500 31.506 -0.006
RESID 39 (G): N 113.300 113.300 112.120 1.180
RESID 39 (G): CA 45.100 45.100 44.985 0.115
RESID 39 (G): H 8.830 8.830 8.578 0.252
RESID 40 (S): N 116.700 116.700 117.283 -0.583
RESID 40 (S): HA 4.610 4.610 4.272 0.338
RESID 40 (S): CA 58.800 58.800 58.759 0.041
RESID 40 (S): CB 63.800 63.800 63.548 0.252
RESID 40 (S): H 8.280 8.280 7.791 0.489
RESID 41 (Q): N 120.600 120.600 125.333 -4.733
RESID 41 (Q): HA 4.110 4.110 4.111 -0.001
RESID 41 (Q): CA 55.200 55.200 56.936 -1.736
RESID 41 (Q): CB 31.100 31.100 29.081 2.019
RESID 41 (Q): H 9.190 9.190 7.876 1.314
RESID 42 (C): N 113.200 113.200 116.409 -3.209
RESID 42 (C): HA 4.630 4.630 4.550 0.080
RESID 42 (C): CA 53.700 53.700 57.149 -3.449
RESID 42 (C): CB 45.500 45.500 30.171 15.329
RESID 42 (C): H 7.710 7.710 7.381 0.329
RESID 43 (N): N 114.200 114.200 121.973 -7.773
RESID 43 (N): HA 4.940 4.940 4.648 0.292
RESID 43 (N): CA 53.000 53.000 54.236 -1.236
RESID 43 (N): CB 39.300 39.300 39.378 -0.078
RESID 43 (N): H 8.870 8.870 8.651 0.219
RESID 44 (Y): N 118.400 118.400 113.667 4.733
RESID 44 (Y): HA 4.850 4.850 4.707 0.143
RESID 44 (Y): CA 55.300 55.300 57.382 -2.082
RESID 44 (Y): CB 40.700 40.700 38.956 1.744
RESID 44 (Y): H 7.840 7.840 7.259 0.581
RESID 45 (G): N 110.600 110.600 107.671 2.929
RESID 45 (G): CA 44.000 44.000 45.094 -1.094
RESID 45 (G): H 7.960 7.960 7.794 0.166
RESID 46 (E): N 120.700 120.700 119.752 0.948
RESID 46 (E): HA 4.280 4.280 4.139 0.141
RESID 46 (E): CA 58.500 58.500 59.739 -1.239
RESID 46 (E): CB 29.300 29.300 30.114 -0.814
RESID 46 (E): H 9.160 9.160 8.626 0.534
RESID 47 (C): N 112.400 112.400 117.264 -4.864
RESID 47 (C): HA 4.850 4.850 4.708 0.142
RESID 47 (C): CA 57.100 57.100 58.500 -1.400
RESID 47 (C): CB 41.200 41.200 25.684 15.515
RESID 47 (C): H 8.510 8.510 7.544 0.966
RESID 48 (C): N 123.200 123.200 120.632 2.568
RESID 48 (C): HA 5.160 5.160 4.803 0.357
RESID 48 (C): CA 54.700 54.700 59.407 -4.707
RESID 48 (C): CB 45.700 45.700 28.674 17.026
RESID 48 (C): H 7.810 7.810 7.717 0.093
RESID 49 (D): N 127.400 127.400 126.989 0.411
RESID 49 (D): HA 4.890 4.890 4.890 -0.000
RESID 49 (D): CA 53.500 53.500 54.279 -0.779
RESID 49 (D): CB 42.400 42.400 42.841 -0.441
RESID 49 (D): H 9.670 9.670 8.479 1.191
RESID 50 (Q): N 127.000 127.000 123.281 3.719
RESID 50 (Q): HA 3.940 3.940 3.960 -0.020
RESID 50 (Q): CA 56.800 56.800 58.930 -2.130
RESID 50 (Q): CB 26.500 26.500 28.078 -1.578
RESID 50 (Q): H 9.450 9.450 8.845 0.605
RESID 51 (C): N 106.100 106.100 118.429 -12.329
RESID 51 (C): HA 4.760 4.760 4.875 -0.115
RESID 51 (C): CB 43.200 43.200 27.813 15.387
RESID 51 (C): H 8.700 8.700 8.172 0.528
RESID 52 (R): N 121.000 121.000 118.988 2.012
RESID 52 (R): HA 4.690 4.690 4.433 0.257
RESID 52 (R): CA 55.400 55.400 55.285 0.115
RESID 52 (R): CB 33.100 33.100 34.305 -1.205
RESID 52 (R): H 7.960 7.960 7.781 0.179
RESID 53 (F): N 120.300 120.300 120.368 -0.068
RESID 53 (F): HA 5.050 5.050 5.250 -0.200
RESID 53 (F): CA 56.100 56.100 56.771 -0.671
RESID 53 (F): CB 38.200 38.200 39.246 -1.046
RESID 53 (F): H 8.400 8.400 8.405 -0.005
RESID 54 (K): N 123.300 123.300 125.581 -2.281
RESID 54 (K): HA 4.250 4.250 4.122 0.128
RESID 54 (K): CA 57.500 57.500 56.691 0.809
RESID 54 (K): CB 34.300 34.300 32.100 2.200
RESID 54 (K): H 8.540 8.540 8.553 -0.013
RESID 55 (K): N 119.400 119.400 124.881 -5.481
RESID 55 (K): HA 4.110 4.110 4.010 0.100
RESID 55 (K): CA 56.500 56.500 56.941 -0.441
RESID 55 (K): CB 33.400 33.400 33.072 0.328
RESID 55 (K): H 8.440 8.440 8.168 0.272
RESID 56 (A): N 126.700 126.700 127.228 -0.528
RESID 56 (A): HA 3.920 3.920 4.069 -0.149
RESID 56 (A): CA 52.900 52.900 53.706 -0.806
RESID 56 (A): CB 18.100 18.100 18.288 -0.188
RESID 56 (A): H 8.930 8.930 8.525 0.405
RESID 57 (G): N 109.300 109.300 111.281 -1.981
RESID 57 (G): CA 45.100 45.100 44.798 0.302
RESID 57 (G): H 8.460 8.460 8.460 0.000
RESID 58 (T): N 117.200 117.200 119.880 -2.680
RESID 58 (T): HA 4.260 4.260 4.420 -0.160
RESID 58 (T): CA 63.300 63.300 63.716 -0.416
RESID 58 (T): CB 69.600 69.600 69.272 0.328
RESID 58 (T): H 7.660 7.660 7.804 -0.144
RESID 59 (V): N 130.400 130.400 127.652 2.748
RESID 59 (V): HA 3.900 3.900 4.103 -0.203
RESID 59 (V): CA 64.400 64.400 62.411 1.989
RESID 59 (V): CB 31.900 31.900 32.189 -0.289
RESID 59 (V): H 9.190 9.190 8.876 0.314
RESID 60 (C): N 121.800 121.800 125.941 -4.141
RESID 60 (C): HA 5.050 5.050 4.568 0.482
RESID 60 (C): CA 54.400 54.400 58.242 -3.842
RESID 60 (C): CB 43.000 43.000 26.982 16.018
RESID 60 (C): H 9.130 9.130 8.367 0.763
RESID 61 (R): N 124.100 124.100 119.008 5.092
RESID 61 (R): HA 4.360 4.360 4.604 -0.244
RESID 61 (R): CA 56.800 56.800 55.726 1.074
RESID 61 (R): CB 32.800 32.800 34.287 -1.487
RESID 61 (R): H 7.580 7.580 7.470 0.110
RESID 62 (I): N 126.200 126.200 117.403 8.797
RESID 62 (I): HA 4.090 4.090 4.652 -0.562
RESID 62 (I): CA 60.300 60.300 60.749 -0.450
RESID 62 (I): CB 38.700 38.700 40.752 -2.052
RESID 62 (I): H 8.490 8.490 8.514 -0.024
RESID 63 (A): N 129.400 129.400 131.733 -2.333
RESID 63 (A): HA 4.310 4.310 4.339 -0.029
RESID 63 (A): CA 51.900 51.900 53.727 -1.827
RESID 63 (A): CB 20.600 20.600 19.233 1.367
RESID 63 (A): H 8.100 8.100 8.645 -0.545
RESID 64 (R): N 120.500 120.500 121.884 -1.384
RESID 64 (R): HA 4.290 4.290 4.419 -0.129
RESID 64 (R): CA 56.200 56.200 55.667 0.533
RESID 64 (R): CB 30.500 30.500 29.337 1.163
RESID 64 (R): H 8.140 8.140 8.846 -0.706
RESID 65 (G): N 110.500 110.500 114.156 -3.656
RESID 65 (G): CA 45.100 45.100 44.579 0.521
RESID 65 (G): H 8.040 8.040 8.421 -0.381
RESID 66 (D): N 120.700 120.700 120.409 0.291
RESID 66 (D): HA 4.610 4.610 4.668 -0.058
RESID 66 (D): CA 53.300 53.300 53.364 -0.063
RESID 66 (D): CB 37.600 37.600 40.338 -2.738
RESID 66 (D): H 8.380 8.380 7.111 1.269
RESID 67 (W): N 120.100 120.100 123.694 -3.594
RESID 67 (W): HA 4.760 4.760 4.978 -0.218
RESID 67 (W): CA 57.200 57.200 57.953 -0.753
RESID 67 (W): CB 29.100 29.100 29.720 -0.620
RESID 67 (W): H 7.950 7.950 7.939 0.011
RESID 68 (N): N 118.400 118.400 117.241 1.159
RESID 68 (N): HA 4.790 4.790 4.955 -0.165
RESID 68 (N): CA 52.800 52.800 53.546 -0.746
RESID 68 (N): CB 39.300 39.300 40.585 -1.285
RESID 68 (N): H 8.180 8.180 8.926 -0.746
RESID 69 (D): N 118.500 118.500 118.928 -0.428
RESID 69 (D): HA 4.620 4.620 4.567 0.053
RESID 69 (D): CA 53.200 53.200 56.153 -2.953
RESID 69 (D): CB 38.000 38.000 41.389 -3.389
RESID 69 (D): H 8.130 8.130 8.455 -0.325
RESID 70 (D): N 120.500 120.500 120.673 -0.173
RESID 70 (D): HA 5.100 5.100 5.250 -0.150
RESID 70 (D): CA 52.500 52.500 52.718 -0.218
RESID 70 (D): CB 42.600 42.600 42.605 -0.005
RESID 70 (D): H 8.140 8.140 8.039 0.101
RESID 71 (Y): N 118.900 118.900 123.794 -4.894
RESID 71 (Y): HA 5.210 5.210 5.128 0.082
RESID 71 (Y): CA 56.300 56.300 56.874 -0.574
RESID 71 (Y): CB 42.200 42.200 42.605 -0.405
RESID 71 (Y): H 8.450 8.450 8.252 0.198
RESID 72 (C): N 119.800 119.800 122.191 -2.391
RESID 72 (C): HA 4.900 4.900 4.445 0.455
RESID 72 (C): CA 53.400 53.400 59.919 -6.519
RESID 72 (C): CB 37.200 37.200 28.993 8.207
RESID 72 (C): H 9.330 9.330 8.747 0.583
RESID 73 (T): N 112.700 112.700 113.906 -1.206
RESID 73 (T): HA 4.430 4.430 4.462 -0.032
RESID 73 (T): CA 62.300 62.300 60.568 1.732
RESID 73 (T): CB 71.300 71.300 69.647 1.653
RESID 73 (T): H 9.980 9.980 8.706 1.274
RESID 74 (G): N 111.500 111.500 110.373 1.127
RESID 74 (G): CA 45.300 45.300 46.533 -1.233
RESID 74 (G): H 8.580 8.580 7.663 0.917
RESID 75 (K): N 115.900 115.900 116.637 -0.737
RESID 75 (K): HA 4.140 4.140 4.555 -0.415
RESID 75 (K): CA 54.800 54.800 55.458 -0.658
RESID 75 (K): CB 34.200 34.200 34.556 -0.356
RESID 75 (K): H 7.900 7.900 7.505 0.395
RESID 76 (S): N 111.000 111.000 113.463 -2.463
RESID 76 (S): HA 4.160 4.160 3.848 0.312
RESID 76 (S): CA 61.400 61.400 57.003 4.397
RESID 76 (S): CB 64.300 64.300 63.804 0.496
RESID 76 (S): H 6.520 6.520 7.006 -0.486
RESID 77 (S): N 117.100 117.100 115.691 1.409
RESID 77 (S): HA 4.220 4.220 4.464 -0.244
RESID 77 (S): CA 59.800 59.800 58.751 1.049
RESID 77 (S): CB 64.400 64.400 63.470 0.930
RESID 77 (S): H 9.030 9.030 8.359 0.671
RESID 78 (D): N 122.100 122.100 120.692 1.408
RESID 78 (D): HA 4.930 4.930 4.706 0.224
RESID 78 (D): CA 52.400 52.400 53.965 -1.565
RESID 78 (D): CB 40.800 40.800 43.896 -3.096
RESID 78 (D): H 8.340 8.340 7.542 0.798
RESID 79 (C): N 122.200 122.200 121.987 0.213
RESID 79 (C): HA 5.320 5.320 4.856 0.464
RESID 79 (C): CA 52.000 52.000 55.831 -3.831
RESID 79 (C): CB 39.300 39.300 27.796 11.504
RESID 79 (C): H 8.960 8.960 8.793 0.168
RESID 80 (P): HA 4.410 4.410 4.562 -0.152
RESID 80 (P): CA 63.500 63.500 62.828 0.672
RESID 80 (P): CB 32.400 32.400 32.599 -0.199
RESID 81 (W): N 120.500 120.500 121.807 -1.307
RESID 81 (W): HA 4.550 4.550 4.647 -0.097
RESID 81 (W): CA 56.400 56.400 54.728 1.672
RESID 81 (W): CB 29.500 29.500 28.772 0.728
RESID 81 (W): H 8.400 8.400 8.491 -0.091
RESID 82 (N): N 120.400 120.400 116.564 3.836
RESID 82 (N): HA 4.750 4.750 4.296 0.454
RESID 82 (N): CA 53.100 53.100 54.094 -0.995
RESID 82 (N): CB 39.000 39.000 37.143 1.857
RESID 82 (N): H 8.040 8.040 8.476 -0.436
N HA C CA CB H
RESID 3 (P): ----- 0.062 ----- 0.567 -0.389 -----
RESID 4 (V): -1.408 0.045 ----- 0.386 2.901 -0.019
RESID 5 (C): -7.519 0.382 ----- -6.521 ----- -0.024
RESID 6 (G): -3.730 ----- ----- 1.516 ----- 0.066
RESID 7 (N): 2.757 0.350 ----- -1.250 -0.685 0.164
RESID 8 (K): 0.991 0.017 ----- -0.125 0.916 -0.058
RESID 9 (I): 13.474 0.171 ----- -0.948 0.196 -0.196
RESID 10 (L): 4.233 -0.099 ----- 0.480 0.891 -0.168
RESID 11 (E): 5.882 0.245 ----- -0.966 -0.344 0.435
RESID 12 (Q): 3.152 -0.117 ----- 0.421 -0.346 0.659
RESID 13 (G): 3.547 ----- ----- -0.086 ----- 0.006
RESID 14 (E): 3.921 0.356 ----- -1.278 0.089 -0.147
RESID 15 (D): -1.272 0.471 ----- -3.744 -1.959 -0.087
RESID 16 (C): ----- -0.177 ----- ----- ----- 0.578
RESID 17 (D): -3.268 0.502 ----- -2.498 -0.270 -0.717
RESID 18 (C): ----- 0.799 ----- ----- 14.742 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.420
RESID 20 (S): ----- 0.528 ----- -0.796 0.424 -0.635
RESID 21 (P): ----- 0.035 ----- -1.628 0.357 -----
RESID 22 (A): 4.231 0.175 ----- -0.187 -0.264 0.121
RESID 23 (N): 3.132 -0.227 ----- -0.484 -1.858 -0.308
RESID 24 (C): ----- 0.440 ----- ----- ----- 1.040
RESID 25 (Q): ----- 0.458 ----- ----- ----- -0.158
RESID 26 (D): ----- 0.052 ----- ----- ----- 0.345
RESID 27 (R): ----- 0.422 ----- -2.077 ----- 0.433
RESID 28 (C): ----- -0.496 ----- -3.675 -6.097 0.329
RESID 29 (C): -6.856 0.399 ----- -3.670 ----- -0.198
RESID 30 (N): ----- -0.247 ----- ----- -1.212 -0.062
RESID 31 (A): 2.363 -0.255 ----- -0.075 -0.111 0.336
RESID 32 (A): -2.839 0.053 ----- 0.469 0.021 -0.160
RESID 33 (T): -5.738 0.006 ----- -0.252 0.878 -0.200
RESID 34 (C): 2.688 -0.091 ----- -3.519 ----- 0.588
RESID 35 (K): -1.010 0.038 ----- -1.384 -0.141 -0.296
RESID 36 (L): 1.454 0.117 ----- ----- -0.073 -0.136
RESID 37 (T): ----- -0.333 ----- 0.543 -0.803 0.369
RESID 38 (P): ----- 0.106 ----- 0.251 -0.006 -----
RESID 39 (G): 1.180 ----- ----- 0.115 ----- 0.252
RESID 40 (S): -0.583 0.338 ----- 0.041 0.252 0.489
RESID 41 (Q): -4.733 -0.001 ----- -1.736 2.019 1.314
RESID 42 (C): -3.209 0.080 ----- -3.449 15.329 0.329
RESID 43 (N): -7.773 0.292 ----- -1.236 -0.078 0.219
RESID 44 (Y): 4.733 0.143 ----- -2.082 1.744 0.581
RESID 45 (G): 2.929 ----- ----- -1.094 ----- 0.166
RESID 46 (E): 0.948 0.141 ----- -1.239 -0.814 0.534
RESID 47 (C): -4.864 0.142 ----- -1.400 15.515 0.966
RESID 48 (C): 2.568 0.357 ----- -4.707 17.026 0.093
RESID 49 (D): 0.411 -0.000 ----- -0.779 -0.441 1.191
RESID 50 (Q): 3.719 -0.020 ----- -2.130 -1.578 0.605
RESID 51 (C): -12.329 -0.115 ----- ----- 15.387 0.528
RESID 52 (R): 2.012 0.257 ----- 0.115 -1.205 0.179
RESID 53 (F): -0.068 -0.200 ----- -0.671 -1.046 -0.005
RESID 54 (K): -2.281 0.128 ----- 0.809 2.200 -0.013
RESID 55 (K): -5.481 0.100 ----- -0.441 0.328 0.272
RESID 56 (A): -0.528 -0.149 ----- -0.806 -0.188 0.405
RESID 57 (G): -1.981 ----- ----- 0.302 ----- 0.000
RESID 58 (T): -2.680 -0.160 ----- -0.416 0.328 -0.144
RESID 59 (V): 2.748 -0.203 ----- 1.989 -0.289 0.314
RESID 60 (C): -4.141 0.482 ----- -3.842 16.018 0.763
RESID 61 (R): 5.092 -0.244 ----- 1.074 -1.487 0.110
RESID 62 (I): 8.797 -0.562 ----- -0.450 -2.052 -0.024
RESID 63 (A): -2.333 -0.029 ----- -1.827 1.367 -0.545
RESID 64 (R): -1.384 -0.129 ----- 0.533 1.163 -0.706
RESID 65 (G): -3.656 ----- ----- 0.521 ----- -0.381
RESID 66 (D): 0.291 -0.058 ----- -0.063 -2.738 1.269
RESID 67 (W): -3.594 -0.218 ----- -0.753 -0.620 0.011
RESID 68 (N): 1.159 -0.165 ----- -0.746 -1.285 -0.746
RESID 69 (D): -0.428 0.053 ----- -2.953 -3.389 -0.325
RESID 70 (D): -0.173 -0.150 ----- -0.218 -0.005 0.101
RESID 71 (Y): -4.894 0.082 ----- -0.574 -0.405 0.198
RESID 72 (C): -2.391 0.455 ----- -6.519 8.207 0.583
RESID 73 (T): -1.206 -0.032 ----- 1.732 1.653 1.274
RESID 74 (G): 1.127 ----- ----- -1.233 ----- 0.917
RESID 75 (K): -0.737 -0.415 ----- -0.658 -0.356 0.395
RESID 76 (S): -2.463 0.312 ----- 4.397 0.496 -0.486
RESID 77 (S): 1.409 -0.244 ----- 1.049 0.930 0.671
RESID 78 (D): 1.408 0.224 ----- -1.565 -3.096 0.798
RESID 79 (C): 0.213 0.464 ----- -3.831 11.504 0.168
RESID 80 (P): ----- -0.152 ----- 0.672 -0.199 -----
RESID 81 (W): -1.307 -0.097 ----- 1.672 0.728 -0.091
RESID 82 (N): 3.836 0.454 ----- -0.995 1.857 -0.436
DATA CS_STAT_INFO N RMS: 4.101 ppm Count: 65 Average Difference: 0.192 +/- 4.129 ppm
DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 89 Average Difference: -0.129 +/- 0.298 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 2.039 ppm Count: 72 Average Difference: 0.894 +/- 1.846 ppm
DATA CS_STAT_INFO CB RMS: 5.265 ppm Count: 65 Average Difference: -1.519 +/- 5.081 ppm
DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 75 Average Difference: -0.177 +/- 0.477 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.770 0.050
RESID 2 (P): CA 61.900 61.900 62.012 -0.112
RESID 2 (P): CB 30.700 30.700 31.662 -0.962
RESID 3 (P): HA 4.540 4.540 4.480 0.060
RESID 3 (P): CA 62.900 62.900 62.427 0.473
RESID 3 (P): CB 32.100 32.100 32.886 -0.786
RESID 4 (V): N 121.900 121.900 124.126 -2.226
RESID 4 (V): HA 4.200 4.200 4.067 0.133
RESID 4 (V): CA 62.300 62.300 62.380 -0.081
RESID 4 (V): CB 32.800 32.800 31.926 0.874
RESID 4 (V): H 8.330 8.330 8.417 -0.087
RESID 5 (C): N 120.900 120.900 127.887 -6.987
RESID 5 (C): HA 4.700 4.700 4.359 0.341
RESID 5 (C): CA 53.600 53.600 59.749 -6.149
RESID 5 (C): H 8.500 8.500 8.640 -0.140
RESID 6 (G): N 110.200 110.200 114.284 -4.084
RESID 6 (G): CA 46.300 46.300 44.847 1.453
RESID 6 (G): H 8.490 8.490 8.430 0.060
RESID 7 (N): N 120.100 120.100 116.164 3.936
RESID 7 (N): HA 4.730 4.730 4.343 0.387
RESID 7 (N): CA 53.200 53.200 54.311 -1.111
RESID 7 (N): CB 38.700 38.700 39.527 -0.827
RESID 7 (N): H 8.320 8.320 8.027 0.293
RESID 8 (K): N 121.300 121.300 124.488 -3.188
RESID 8 (K): HA 4.340 4.340 4.224 0.116
RESID 8 (K): CA 56.600 56.600 56.717 -0.117
RESID 8 (K): CB 32.900 32.900 31.686 1.214
RESID 8 (K): H 8.260 8.260 8.490 -0.230
RESID 9 (I): N 136.600 136.600 124.080 12.520
RESID 9 (I): HA 4.140 4.140 3.971 0.169
RESID 9 (I): CA 61.300 61.300 62.458 -1.158
RESID 9 (I): CB 38.200 38.200 37.767 0.433
RESID 9 (I): H 8.150 8.150 7.996 0.154
RESID 10 (L): N 125.700 125.700 120.810 4.890
RESID 10 (L): HA 4.420 4.420 4.459 -0.039
RESID 10 (L): CA 55.200 55.200 55.788 -0.588
RESID 10 (L): CB 42.300 42.300 41.201 1.099
RESID 10 (L): H 8.230 8.230 8.433 -0.203
RESID 11 (E): N 120.600 120.600 114.085 6.515
RESID 11 (E): HA 4.470 4.470 4.169 0.301
RESID 11 (E): CA 55.500 55.500 56.544 -1.044
RESID 11 (E): CB 28.900 28.900 28.381 0.519
RESID 11 (E): H 8.250 8.250 7.847 0.403
RESID 12 (Q): N 121.600 121.600 118.713 2.887
RESID 12 (Q): HA 4.350 4.350 4.507 -0.157
RESID 12 (Q): CA 56.600 56.600 55.794 0.806
RESID 12 (Q): CB 29.200 29.200 29.921 -0.721
RESID 12 (Q): H 8.460 8.460 7.701 0.759
RESID 13 (G): N 110.700 110.700 107.171 3.529
RESID 13 (G): CA 45.700 45.700 45.607 0.093
RESID 13 (G): H 8.660 8.660 8.590 0.070
RESID 14 (E): N 118.900 118.900 114.822 4.078
RESID 14 (E): HA 4.530 4.530 4.175 0.355
RESID 14 (E): CA 55.600 55.600 56.519 -0.919
RESID 14 (E): CB 29.700 29.700 29.413 0.287
RESID 14 (E): H 8.230 8.230 8.267 -0.037
RESID 15 (D): N 118.400 118.400 120.318 -1.918
RESID 15 (D): HA 4.990 4.990 4.530 0.460
RESID 15 (D): CA 53.500 53.500 56.944 -3.444
RESID 15 (D): CB 39.700 39.700 41.858 -2.158
RESID 15 (D): H 8.330 8.330 8.379 -0.049
RESID 16 (C): HA 4.340 4.340 4.354 -0.014
RESID 16 (C): H 8.510 8.510 7.838 0.672
RESID 17 (D): N 116.700 116.700 123.482 -6.782
RESID 17 (D): HA 4.740 4.740 4.343 0.397
RESID 17 (D): CA 53.100 53.100 55.315 -2.215
RESID 17 (D): CB 38.600 38.600 39.740 -1.140
RESID 17 (D): H 8.180 8.180 8.798 -0.618
RESID 18 (C): HA 4.730 4.730 3.997 0.733
RESID 18 (C): CB 41.900 41.900 26.951 14.949
RESID 19 (G): H 8.220 8.220 8.847 -0.627
RESID 20 (S): HA 4.920 4.920 4.406 0.514
RESID 20 (S): CA 55.700 55.700 57.381 -1.681
RESID 20 (S): CB 63.500 63.500 63.121 0.379
RESID 20 (S): H 7.830 7.830 8.451 -0.621
RESID 21 (P): HA 4.240 4.240 4.173 0.067
RESID 21 (P): CA 63.400 63.400 64.969 -1.569
RESID 21 (P): CB 31.800 31.800 31.393 0.406
RESID 22 (A): N 119.900 119.900 117.458 2.442
RESID 22 (A): HA 4.220 4.220 4.099 0.121
RESID 22 (A): CA 54.200 54.200 53.613 0.587
RESID 22 (A): CB 18.500 18.500 18.583 -0.083
RESID 22 (A): H 8.180 8.180 8.310 -0.130
RESID 23 (N): N 116.300 116.300 112.191 4.109
RESID 23 (N): HA 4.670 4.670 4.971 -0.301
RESID 23 (N): CA 53.200 53.200 53.151 0.049
RESID 23 (N): CB 39.300 39.300 41.070 -1.770
RESID 23 (N): H 7.960 7.960 8.025 -0.065
RESID 24 (C): HA 4.720 4.720 4.383 0.337
RESID 24 (C): H 8.510 8.510 7.730 0.780
RESID 25 (Q): HA 4.460 4.460 3.944 0.516
RESID 25 (Q): H 8.320 8.320 8.777 -0.457
RESID 26 (D): HA 4.740 4.740 4.603 0.138
RESID 26 (D): H 8.580 8.580 8.515 0.065
RESID 27 (R): HA 4.680 4.680 4.414 0.266
RESID 27 (R): CA 54.700 54.700 57.359 -2.659
RESID 27 (R): H 8.550 8.550 8.045 0.505
RESID 28 (C): HA 4.120 4.120 4.699 -0.580
RESID 28 (C): CA 54.400 54.400 58.398 -3.998
RESID 28 (C): CB 19.000 19.000 26.650 -7.650
RESID 28 (C): H 8.910 8.910 8.411 0.499
RESID 29 (C): N 113.300 113.300 120.482 -7.182
RESID 29 (C): HA 5.010 5.010 4.744 0.266
RESID 29 (C): CA 54.300 54.300 58.030 -3.730
RESID 29 (C): H 7.730 7.730 7.956 -0.226
RESID 30 (N): HA 4.730 4.730 5.010 -0.280
RESID 30 (N): CB 38.700 38.700 39.646 -0.946
RESID 30 (N): H 8.870 8.870 8.756 0.114
RESID 31 (A): N 129.400 129.400 127.212 2.188
RESID 31 (A): HA 4.120 4.120 4.373 -0.253
RESID 31 (A): CA 54.400 54.400 54.422 -0.022
RESID 31 (A): CB 19.000 19.000 19.093 -0.094
RESID 31 (A): H 8.890 8.890 8.416 0.474
RESID 32 (A): N 116.400 116.400 119.255 -2.855
RESID 32 (A): HA 4.340 4.340 4.318 0.022
RESID 32 (A): CA 53.800 53.800 53.554 0.246
RESID 32 (A): CB 19.100 19.100 19.106 -0.006
RESID 32 (A): H 8.250 8.250 8.412 -0.162
RESID 33 (T): N 104.300 104.300 109.702 -5.402
RESID 33 (T): HA 4.430 4.430 4.411 0.019
RESID 33 (T): CA 60.500 60.500 60.655 -0.155
RESID 33 (T): CB 70.600 70.600 69.290 1.310
RESID 33 (T): H 7.320 7.320 7.362 -0.042
RESID 34 (C): N 123.400 123.400 120.719 2.681
RESID 34 (C): HA 4.170 4.170 4.294 -0.124
RESID 34 (C): CA 56.500 56.500 60.002 -3.502
RESID 34 (C): H 8.710 8.710 8.077 0.633
RESID 35 (K): N 116.900 116.900 118.125 -1.225
RESID 35 (K): HA 4.960 4.960 4.893 0.067
RESID 35 (K): CA 53.900 53.900 55.235 -1.335
RESID 35 (K): CB 35.900 35.900 36.128 -0.228
RESID 35 (K): H 7.450 7.450 7.713 -0.263
RESID 36 (L): N 119.300 119.300 118.261 1.039
RESID 36 (L): HA 4.800 4.800 4.383 0.417
RESID 36 (L): CB 42.400 42.400 42.178 0.222
RESID 36 (L): H 8.290 8.290 8.077 0.213
RESID 37 (T): HA 4.340 4.340 4.689 -0.349
RESID 37 (T): CA 60.200 60.200 58.917 1.283
RESID 37 (T): CB 67.700 67.700 68.802 -1.102
RESID 37 (T): H 8.380 8.380 8.115 0.265
RESID 38 (P): HA 4.380 4.380 4.123 0.257
RESID 38 (P): CA 64.800 64.800 64.409 0.391
RESID 38 (P): CB 31.500 31.500 31.745 -0.245
RESID 39 (G): N 113.300 113.300 112.058 1.242
RESID 39 (G): CA 45.100 45.100 44.797 0.303
RESID 39 (G): H 8.830 8.830 8.438 0.392
RESID 40 (S): N 116.700 116.700 117.800 -1.100
RESID 40 (S): HA 4.610 4.610 4.350 0.260
RESID 40 (S): CA 58.800 58.800 58.401 0.399
RESID 40 (S): CB 63.800 63.800 63.589 0.211
RESID 40 (S): H 8.280 8.280 7.857 0.423
RESID 41 (Q): N 120.600 120.600 125.831 -5.231
RESID 41 (Q): HA 4.110 4.110 4.054 0.056
RESID 41 (Q): CA 55.200 55.200 56.010 -0.809
RESID 41 (Q): CB 31.100 31.100 28.617 2.483
RESID 41 (Q): H 9.190 9.190 7.835 1.355
RESID 42 (C): N 113.200 113.200 115.592 -2.392
RESID 42 (C): HA 4.630 4.630 4.495 0.135
RESID 42 (C): CA 53.700 53.700 57.814 -4.114
RESID 42 (C): CB 45.500 45.500 29.918 15.582
RESID 42 (C): H 7.710 7.710 7.275 0.435
RESID 43 (N): N 114.200 114.200 121.286 -7.086
RESID 43 (N): HA 4.940 4.940 4.677 0.263
RESID 43 (N): CA 53.000 53.000 54.384 -1.384
RESID 43 (N): CB 39.300 39.300 39.214 0.086
RESID 43 (N): H 8.870 8.870 8.505 0.365
RESID 44 (Y): N 118.400 118.400 113.032 5.368
RESID 44 (Y): HA 4.850 4.850 4.597 0.253
RESID 44 (Y): CA 55.300 55.300 57.803 -2.503
RESID 44 (Y): CB 40.700 40.700 39.580 1.120
RESID 44 (Y): H 7.840 7.840 7.271 0.569
RESID 45 (G): N 110.600 110.600 108.021 2.579
RESID 45 (G): CA 44.000 44.000 45.218 -1.218
RESID 45 (G): H 7.960 7.960 8.134 -0.174
RESID 46 (E): N 120.700 120.700 119.433 1.267
RESID 46 (E): HA 4.280 4.280 4.173 0.107
RESID 46 (E): CA 58.500 58.500 58.899 -0.399
RESID 46 (E): CB 29.300 29.300 30.066 -0.766
RESID 46 (E): H 9.160 9.160 8.587 0.573
RESID 47 (C): N 112.400 112.400 118.035 -5.635
RESID 47 (C): HA 4.850 4.850 4.833 0.017
RESID 47 (C): CA 57.100 57.100 57.478 -0.378
RESID 47 (C): CB 41.200 41.200 26.242 14.958
RESID 47 (C): H 8.510 8.510 7.601 0.909
RESID 48 (C): N 123.200 123.200 120.660 2.540
RESID 48 (C): HA 5.160 5.160 5.081 0.079
RESID 48 (C): CA 54.700 54.700 58.116 -3.416
RESID 48 (C): CB 45.700 45.700 29.657 16.043
RESID 48 (C): H 7.810 7.810 7.887 -0.077
RESID 49 (D): N 127.400 127.400 123.335 4.065
RESID 49 (D): HA 4.890 4.890 4.984 -0.094
RESID 49 (D): CA 53.500 53.500 53.659 -0.159
RESID 49 (D): CB 42.400 42.400 44.578 -2.178
RESID 49 (D): H 9.670 9.670 8.341 1.329
RESID 50 (Q): N 127.000 127.000 120.628 6.372
RESID 50 (Q): HA 3.940 3.940 3.920 0.020
RESID 50 (Q): CA 56.800 56.800 58.698 -1.898
RESID 50 (Q): CB 26.500 26.500 27.793 -1.293
RESID 50 (Q): H 9.450 9.450 8.932 0.518
RESID 51 (C): N 106.100 106.100 118.873 -12.773
RESID 51 (C): HA 4.760 4.760 4.771 -0.011
RESID 51 (C): CB 43.200 43.200 28.126 15.074
RESID 51 (C): H 8.700 8.700 8.283 0.417
RESID 52 (R): N 121.000 121.000 118.887 2.113
RESID 52 (R): HA 4.690 4.690 4.469 0.221
RESID 52 (R): CA 55.400 55.400 55.024 0.376
RESID 52 (R): CB 33.100 33.100 34.501 -1.401
RESID 52 (R): H 7.960 7.960 7.768 0.192
RESID 53 (F): N 120.300 120.300 121.727 -1.427
RESID 53 (F): HA 5.050 5.050 5.106 -0.056
RESID 53 (F): CA 56.100 56.100 57.626 -1.526
RESID 53 (F): CB 38.200 38.200 39.204 -1.004
RESID 53 (F): H 8.400 8.400 8.484 -0.084
RESID 54 (K): N 123.300 123.300 125.258 -1.958
RESID 54 (K): HA 4.250 4.250 4.149 0.101
RESID 54 (K): CA 57.500 57.500 55.688 1.812
RESID 54 (K): CB 34.300 34.300 31.373 2.926
RESID 54 (K): H 8.540 8.540 8.506 0.034
RESID 55 (K): N 119.400 119.400 124.568 -5.168
RESID 55 (K): HA 4.110 4.110 3.939 0.171
RESID 55 (K): CA 56.500 56.500 56.998 -0.499
RESID 55 (K): CB 33.400 33.400 33.187 0.213
RESID 55 (K): H 8.440 8.440 8.071 0.369
RESID 56 (A): N 126.700 126.700 127.773 -1.073
RESID 56 (A): HA 3.920 3.920 4.056 -0.136
RESID 56 (A): CA 52.900 52.900 53.594 -0.694
RESID 56 (A): CB 18.100 18.100 18.562 -0.462
RESID 56 (A): H 8.930 8.930 8.741 0.189
RESID 57 (G): N 109.300 109.300 111.629 -2.329
RESID 57 (G): CA 45.100 45.100 44.851 0.249
RESID 57 (G): H 8.460 8.460 8.446 0.014
RESID 58 (T): N 117.200 117.200 120.190 -2.990
RESID 58 (T): HA 4.260 4.260 4.450 -0.190
RESID 58 (T): CA 63.300 63.300 62.832 0.468
RESID 58 (T): CB 69.600 69.600 68.691 0.909
RESID 58 (T): H 7.660 7.660 7.814 -0.154
RESID 59 (V): N 130.400 130.400 128.346 2.054
RESID 59 (V): HA 3.900 3.900 3.650 0.250
RESID 59 (V): CA 64.400 64.400 63.682 0.718
RESID 59 (V): CB 31.900 31.900 32.200 -0.300
RESID 59 (V): H 9.190 9.190 8.651 0.539
RESID 60 (C): N 121.800 121.800 127.957 -6.157
RESID 60 (C): HA 5.050 5.050 4.603 0.447
RESID 60 (C): CA 54.400 54.400 57.846 -3.446
RESID 60 (C): CB 43.000 43.000 28.265 14.735
RESID 60 (C): H 9.130 9.130 8.153 0.977
RESID 61 (R): N 124.100 124.100 118.139 5.961
RESID 61 (R): HA 4.360 4.360 4.645 -0.285
RESID 61 (R): CA 56.800 56.800 54.825 1.976
RESID 61 (R): CB 32.800 32.800 32.822 -0.022
RESID 61 (R): H 7.580 7.580 7.480 0.100
RESID 62 (I): N 126.200 126.200 118.379 7.821
RESID 62 (I): HA 4.090 4.090 4.384 -0.294
RESID 62 (I): CA 60.300 60.300 60.710 -0.410
RESID 62 (I): CB 38.700 38.700 41.029 -2.329
RESID 62 (I): H 8.490 8.490 8.260 0.230
RESID 63 (A): N 129.400 129.400 132.223 -2.823
RESID 63 (A): HA 4.310 4.310 4.354 -0.044
RESID 63 (A): CA 51.900 51.900 54.569 -2.670
RESID 63 (A): CB 20.600 20.600 19.446 1.154
RESID 63 (A): H 8.100 8.100 8.642 -0.542
RESID 64 (R): N 120.500 120.500 121.119 -0.619
RESID 64 (R): HA 4.290 4.290 4.487 -0.197
RESID 64 (R): CA 56.200 56.200 56.056 0.144
RESID 64 (R): CB 30.500 30.500 30.560 -0.060
RESID 64 (R): H 8.140 8.140 8.816 -0.676
RESID 65 (G): N 110.500 110.500 111.345 -0.845
RESID 65 (G): CA 45.100 45.100 44.477 0.623
RESID 65 (G): H 8.040 8.040 8.296 -0.256
RESID 66 (D): N 120.700 120.700 120.611 0.089
RESID 66 (D): HA 4.610 4.610 4.611 -0.001
RESID 66 (D): CA 53.300 53.300 54.067 -0.767
RESID 66 (D): CB 37.600 37.600 40.997 -3.397
RESID 66 (D): H 8.380 8.380 7.140 1.240
RESID 67 (W): N 120.100 120.100 124.246 -4.146
RESID 67 (W): HA 4.760 4.760 5.044 -0.284
RESID 67 (W): CA 57.200 57.200 58.127 -0.927
RESID 67 (W): CB 29.100 29.100 29.413 -0.313
RESID 67 (W): H 7.950 7.950 8.045 -0.095
RESID 68 (N): N 118.400 118.400 118.400 0.000
RESID 68 (N): HA 4.790 4.790 4.961 -0.171
RESID 68 (N): CA 52.800 52.800 53.656 -0.856
RESID 68 (N): CB 39.300 39.300 40.103 -0.803
RESID 68 (N): H 8.180 8.180 8.729 -0.549
RESID 69 (D): N 118.500 118.500 118.555 -0.055
RESID 69 (D): HA 4.620 4.620 4.437 0.183
RESID 69 (D): CA 53.200 53.200 56.233 -3.033
RESID 69 (D): CB 38.000 38.000 41.196 -3.196
RESID 69 (D): H 8.130 8.130 8.543 -0.413
RESID 70 (D): N 120.500 120.500 121.158 -0.658
RESID 70 (D): HA 5.100 5.100 4.866 0.234
RESID 70 (D): CA 52.500 52.500 54.095 -1.595
RESID 70 (D): CB 42.600 42.600 42.056 0.544
RESID 70 (D): H 8.140 8.140 8.199 -0.059
RESID 71 (Y): N 118.900 118.900 124.013 -5.113
RESID 71 (Y): HA 5.210 5.210 4.873 0.337
RESID 71 (Y): CA 56.300 56.300 57.362 -1.062
RESID 71 (Y): CB 42.200 42.200 43.081 -0.881
RESID 71 (Y): H 8.450 8.450 8.588 -0.138
RESID 72 (C): N 119.800 119.800 120.491 -0.691
RESID 72 (C): HA 4.900 4.900 4.574 0.326
RESID 72 (C): CA 53.400 53.400 59.706 -6.306
RESID 72 (C): CB 37.200 37.200 29.161 8.039
RESID 72 (C): H 9.330 9.330 8.525 0.805
RESID 73 (T): N 112.700 112.700 112.460 0.240
RESID 73 (T): HA 4.430 4.430 4.387 0.043
RESID 73 (T): CA 62.300 62.300 61.309 0.991
RESID 73 (T): CB 71.300 71.300 69.500 1.800
RESID 73 (T): H 9.980 9.980 8.905 1.075
RESID 74 (G): N 111.500 111.500 111.934 -0.434
RESID 74 (G): CA 45.300 45.300 46.704 -1.404
RESID 74 (G): H 8.580 8.580 8.001 0.579
RESID 75 (K): N 115.900 115.900 117.088 -1.188
RESID 75 (K): HA 4.140 4.140 4.340 -0.200
RESID 75 (K): CA 54.800 54.800 55.779 -0.979
RESID 75 (K): CB 34.200 34.200 34.848 -0.648
RESID 75 (K): H 7.900 7.900 7.377 0.523
RESID 76 (S): N 111.000 111.000 113.844 -2.844
RESID 76 (S): HA 4.160 4.160 3.883 0.277
RESID 76 (S): CA 61.400 61.400 55.301 6.099
RESID 76 (S): CB 64.300 64.300 64.171 0.129
RESID 76 (S): H 6.520 6.520 7.052 -0.532
RESID 77 (S): N 117.100 117.100 114.385 2.715
RESID 77 (S): HA 4.220 4.220 4.740 -0.520
RESID 77 (S): CA 59.800 59.800 58.868 0.931
RESID 77 (S): CB 64.400 64.400 63.778 0.623
RESID 77 (S): H 9.030 9.030 8.553 0.477
RESID 78 (D): N 122.100 122.100 122.678 -0.578
RESID 78 (D): HA 4.930 4.930 4.903 0.027
RESID 78 (D): CA 52.400 52.400 53.447 -1.047
RESID 78 (D): CB 40.800 40.800 44.694 -3.894
RESID 78 (D): H 8.340 8.340 7.385 0.955
RESID 79 (C): N 122.200 122.200 120.550 1.650
RESID 79 (C): HA 5.320 5.320 5.141 0.179
RESID 79 (C): CA 52.000 52.000 54.242 -2.241
RESID 79 (C): CB 39.300 39.300 26.515 12.785
RESID 79 (C): H 8.960 8.960 8.165 0.795
RESID 80 (P): HA 4.410 4.410 4.079 0.331
RESID 80 (P): CA 63.500 63.500 62.872 0.628
RESID 80 (P): CB 32.400 32.400 32.875 -0.475
RESID 81 (W): N 120.500 120.500 121.081 -0.581
RESID 81 (W): HA 4.550 4.550 4.307 0.243
RESID 81 (W): CA 56.400 56.400 57.990 -1.590
RESID 81 (W): CB 29.500 29.500 28.771 0.729
RESID 81 (W): H 8.400 8.400 7.670 0.730
RESID 82 (N): N 120.400 120.400 113.412 6.988
RESID 82 (N): HA 4.750 4.750 4.436 0.314
RESID 82 (N): CA 53.100 53.100 54.035 -0.935
RESID 82 (N): CB 39.000 39.000 36.853 2.147
RESID 82 (N): H 8.040 8.040 8.343 -0.303
N HA C CA CB H
RESID 3 (P): ----- 0.060 ----- 0.473 -0.786 -----
RESID 4 (V): -2.226 0.133 ----- -0.081 0.874 -0.087
RESID 5 (C): -6.987 0.341 ----- -6.149 ----- -0.140
RESID 6 (G): -4.084 ----- ----- 1.453 ----- 0.060
RESID 7 (N): 3.936 0.387 ----- -1.111 -0.827 0.293
RESID 8 (K): -3.188 0.116 ----- -0.117 1.214 -0.230
RESID 9 (I): 12.520 0.169 ----- -1.158 0.433 0.154
RESID 10 (L): 4.890 -0.039 ----- -0.588 1.099 -0.203
RESID 11 (E): 6.515 0.301 ----- -1.044 0.519 0.403
RESID 12 (Q): 2.887 -0.157 ----- 0.806 -0.721 0.759
RESID 13 (G): 3.529 ----- ----- 0.093 ----- 0.070
RESID 14 (E): 4.078 0.355 ----- -0.919 0.287 -0.037
RESID 15 (D): -1.918 0.460 ----- -3.444 -2.158 -0.049
RESID 16 (C): ----- -0.014 ----- ----- ----- 0.672
RESID 17 (D): -6.782 0.397 ----- -2.215 -1.140 -0.618
RESID 18 (C): ----- 0.733 ----- ----- 14.949 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.627
RESID 20 (S): ----- 0.514 ----- -1.681 0.379 -0.621
RESID 21 (P): ----- 0.067 ----- -1.569 0.406 -----
RESID 22 (A): 2.442 0.121 ----- 0.587 -0.083 -0.130
RESID 23 (N): 4.109 -0.301 ----- 0.049 -1.770 -0.065
RESID 24 (C): ----- 0.337 ----- ----- ----- 0.780
RESID 25 (Q): ----- 0.516 ----- ----- ----- -0.457
RESID 26 (D): ----- 0.138 ----- ----- ----- 0.065
RESID 27 (R): ----- 0.266 ----- -2.659 ----- 0.505
RESID 28 (C): ----- -0.580 ----- -3.998 -7.650 0.499
RESID 29 (C): -7.182 0.266 ----- -3.730 ----- -0.226
RESID 30 (N): ----- -0.280 ----- ----- -0.946 0.114
RESID 31 (A): 2.188 -0.253 ----- -0.022 -0.094 0.474
RESID 32 (A): -2.855 0.022 ----- 0.246 -0.006 -0.162
RESID 33 (T): -5.402 0.019 ----- -0.155 1.310 -0.042
RESID 34 (C): 2.681 -0.124 ----- -3.502 ----- 0.633
RESID 35 (K): -1.225 0.067 ----- -1.335 -0.228 -0.263
RESID 36 (L): 1.039 0.417 ----- ----- 0.222 0.213
RESID 37 (T): ----- -0.349 ----- 1.283 -1.102 0.265
RESID 38 (P): ----- 0.257 ----- 0.391 -0.245 -----
RESID 39 (G): 1.242 ----- ----- 0.303 ----- 0.392
RESID 40 (S): -1.100 0.260 ----- 0.399 0.211 0.423
RESID 41 (Q): -5.231 0.056 ----- -0.809 2.483 1.355
RESID 42 (C): -2.392 0.135 ----- -4.114 15.582 0.435
RESID 43 (N): -7.086 0.263 ----- -1.384 0.086 0.365
RESID 44 (Y): 5.368 0.253 ----- -2.503 1.120 0.569
RESID 45 (G): 2.579 ----- ----- -1.218 ----- -0.174
RESID 46 (E): 1.267 0.107 ----- -0.399 -0.766 0.573
RESID 47 (C): -5.635 0.017 ----- -0.378 14.958 0.909
RESID 48 (C): 2.540 0.079 ----- -3.416 16.043 -0.077
RESID 49 (D): 4.065 -0.094 ----- -0.159 -2.178 1.329
RESID 50 (Q): 6.372 0.020 ----- -1.898 -1.293 0.518
RESID 51 (C): -12.773 -0.011 ----- ----- 15.074 0.417
RESID 52 (R): 2.113 0.221 ----- 0.376 -1.401 0.192
RESID 53 (F): -1.427 -0.056 ----- -1.526 -1.004 -0.084
RESID 54 (K): -1.958 0.101 ----- 1.812 2.926 0.034
RESID 55 (K): -5.168 0.171 ----- -0.499 0.213 0.369
RESID 56 (A): -1.073 -0.136 ----- -0.694 -0.462 0.189
RESID 57 (G): -2.329 ----- ----- 0.249 ----- 0.014
RESID 58 (T): -2.990 -0.190 ----- 0.468 0.909 -0.154
RESID 59 (V): 2.054 0.250 ----- 0.718 -0.300 0.539
RESID 60 (C): -6.157 0.447 ----- -3.446 14.735 0.977
RESID 61 (R): 5.961 -0.285 ----- 1.976 -0.022 0.100
RESID 62 (I): 7.821 -0.294 ----- -0.410 -2.329 0.230
RESID 63 (A): -2.823 -0.044 ----- -2.670 1.154 -0.542
RESID 64 (R): -0.619 -0.197 ----- 0.144 -0.060 -0.676
RESID 65 (G): -0.845 ----- ----- 0.623 ----- -0.256
RESID 66 (D): 0.089 -0.001 ----- -0.767 -3.397 1.240
RESID 67 (W): -4.146 -0.284 ----- -0.927 -0.313 -0.095
RESID 68 (N): 0.000 -0.171 ----- -0.856 -0.803 -0.549
RESID 69 (D): -0.055 0.183 ----- -3.033 -3.196 -0.413
RESID 70 (D): -0.658 0.234 ----- -1.595 0.544 -0.059
RESID 71 (Y): -5.113 0.337 ----- -1.062 -0.881 -0.138
RESID 72 (C): -0.691 0.326 ----- -6.306 8.039 0.805
RESID 73 (T): 0.240 0.043 ----- 0.991 1.800 1.075
RESID 74 (G): -0.434 ----- ----- -1.404 ----- 0.579
RESID 75 (K): -1.188 -0.200 ----- -0.979 -0.648 0.523
RESID 76 (S): -2.844 0.277 ----- 6.099 0.129 -0.532
RESID 77 (S): 2.715 -0.520 ----- 0.931 0.623 0.477
RESID 78 (D): -0.578 0.027 ----- -1.047 -3.894 0.955
RESID 79 (C): 1.650 0.179 ----- -2.241 12.785 0.795
RESID 80 (P): ----- 0.331 ----- 0.628 -0.475 -----
RESID 81 (W): -0.581 0.243 ----- -1.590 0.729 0.730
RESID 82 (N): 6.988 0.314 ----- -0.935 2.147 -0.303
DATA CS_STAT_INFO N RMS: 4.347 ppm Count: 65 Average Difference: 0.213 +/- 4.376 ppm
DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 89 Average Difference: -0.134 +/- 0.276 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 2.047 ppm Count: 72 Average Difference: 0.872 +/- 1.865 ppm
DATA CS_STAT_INFO CB RMS: 5.234 ppm Count: 65 Average Difference: -1.413 +/- 5.079 ppm
DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 75 Average Difference: -0.201 +/- 0.487 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.728 0.092
RESID 2 (P): CA 61.900 61.900 62.196 -0.295
RESID 2 (P): CB 30.700 30.700 31.869 -1.169
RESID 3 (P): HA 4.540 4.540 4.450 0.090
RESID 3 (P): CA 62.900 62.900 62.844 0.056
RESID 3 (P): CB 32.100 32.100 32.282 -0.183
RESID 4 (V): N 121.900 121.900 120.107 1.793
RESID 4 (V): HA 4.200 4.200 4.499 -0.299
RESID 4 (V): CA 62.300 62.300 60.734 1.566
RESID 4 (V): CB 32.800 32.800 32.360 0.440
RESID 4 (V): H 8.330 8.330 8.048 0.282
RESID 5 (C): N 120.900 120.900 125.847 -4.947
RESID 5 (C): HA 4.700 4.700 4.530 0.170
RESID 5 (C): CA 53.600 53.600 58.326 -4.726
RESID 5 (C): H 8.500 8.500 8.999 -0.499
RESID 6 (G): N 110.200 110.200 113.772 -3.572
RESID 6 (G): CA 46.300 46.300 44.725 1.575
RESID 6 (G): H 8.490 8.490 8.395 0.095
RESID 7 (N): N 120.100 120.100 117.805 2.295
RESID 7 (N): HA 4.730 4.730 4.329 0.401
RESID 7 (N): CA 53.200 53.200 53.989 -0.789
RESID 7 (N): CB 38.700 38.700 39.165 -0.465
RESID 7 (N): H 8.320 8.320 8.239 0.081
RESID 8 (K): N 121.300 121.300 124.817 -3.517
RESID 8 (K): HA 4.340 4.340 4.186 0.154
RESID 8 (K): CA 56.600 56.600 56.882 -0.282
RESID 8 (K): CB 32.900 32.900 31.890 1.010
RESID 8 (K): H 8.260 8.260 8.435 -0.175
RESID 9 (I): N 136.600 136.600 123.437 13.163
RESID 9 (I): HA 4.140 4.140 3.907 0.233
RESID 9 (I): CA 61.300 61.300 62.194 -0.894
RESID 9 (I): CB 38.200 38.200 37.789 0.411
RESID 9 (I): H 8.150 8.150 8.024 0.126
RESID 10 (L): N 125.700 125.700 121.751 3.949
RESID 10 (L): HA 4.420 4.420 4.450 -0.030
RESID 10 (L): CA 55.200 55.200 55.664 -0.464
RESID 10 (L): CB 42.300 42.300 40.523 1.777
RESID 10 (L): H 8.230 8.230 8.353 -0.123
RESID 11 (E): N 120.600 120.600 114.280 6.320
RESID 11 (E): HA 4.470 4.470 4.125 0.345
RESID 11 (E): CA 55.500 55.500 56.438 -0.938
RESID 11 (E): CB 28.900 28.900 28.416 0.484
RESID 11 (E): H 8.250 8.250 7.930 0.320
RESID 12 (Q): N 121.600 121.600 119.840 1.760
RESID 12 (Q): HA 4.350 4.350 4.463 -0.113
RESID 12 (Q): CA 56.600 56.600 56.136 0.464
RESID 12 (Q): CB 29.200 29.200 29.371 -0.171
RESID 12 (Q): H 8.460 8.460 7.776 0.684
RESID 13 (G): N 110.700 110.700 106.974 3.726
RESID 13 (G): CA 45.700 45.700 45.485 0.215
RESID 13 (G): H 8.660 8.660 8.383 0.277
RESID 14 (E): N 118.900 118.900 113.646 5.254
RESID 14 (E): HA 4.530 4.530 4.146 0.384
RESID 14 (E): CA 55.600 55.600 56.723 -1.123
RESID 14 (E): CB 29.700 29.700 29.726 -0.026
RESID 14 (E): H 8.230 8.230 8.225 0.005
RESID 15 (D): N 118.400 118.400 119.503 -1.103
RESID 15 (D): HA 4.990 4.990 4.456 0.534
RESID 15 (D): CA 53.500 53.500 57.595 -4.095
RESID 15 (D): CB 39.700 39.700 41.354 -1.654
RESID 15 (D): H 8.330 8.330 8.597 -0.267
RESID 16 (C): HA 4.340 4.340 4.561 -0.221
RESID 16 (C): H 8.510 8.510 7.953 0.557
RESID 17 (D): N 116.700 116.700 124.217 -7.517
RESID 17 (D): HA 4.740 4.740 4.444 0.296
RESID 17 (D): CA 53.100 53.100 55.412 -2.312
RESID 17 (D): CB 38.600 38.600 39.064 -0.464
RESID 17 (D): H 8.180 8.180 8.810 -0.630
RESID 18 (C): HA 4.730 4.730 4.022 0.708
RESID 18 (C): CB 41.900 41.900 26.647 15.253
RESID 19 (G): H 8.220 8.220 8.482 -0.262
RESID 20 (S): HA 4.920 4.920 4.422 0.498
RESID 20 (S): CA 55.700 55.700 57.514 -1.814
RESID 20 (S): CB 63.500 63.500 63.215 0.285
RESID 20 (S): H 7.830 7.830 8.156 -0.326
RESID 21 (P): HA 4.240 4.240 4.124 0.116
RESID 21 (P): CA 63.400 63.400 65.333 -1.933
RESID 21 (P): CB 31.800 31.800 31.325 0.475
RESID 22 (A): N 119.900 119.900 118.107 1.793
RESID 22 (A): HA 4.220 4.220 4.004 0.216
RESID 22 (A): CA 54.200 54.200 54.196 0.004
RESID 22 (A): CB 18.500 18.500 18.551 -0.051
RESID 22 (A): H 8.180 8.180 8.594 -0.414
RESID 23 (N): N 116.300 116.300 111.046 5.254
RESID 23 (N): HA 4.670 4.670 4.946 -0.276
RESID 23 (N): CA 53.200 53.200 51.718 1.482
RESID 23 (N): CB 39.300 39.300 39.583 -0.283
RESID 23 (N): H 7.960 7.960 8.259 -0.299
RESID 24 (C): HA 4.720 4.720 4.546 0.174
RESID 24 (C): H 8.510 8.510 7.979 0.531
RESID 25 (Q): HA 4.460 4.460 4.074 0.386
RESID 25 (Q): H 8.320 8.320 8.813 -0.493
RESID 26 (D): HA 4.740 4.740 4.688 0.052
RESID 26 (D): H 8.580 8.580 7.588 0.992
RESID 27 (R): HA 4.680 4.680 3.942 0.738
RESID 27 (R): CA 54.700 54.700 57.396 -2.696
RESID 27 (R): H 8.550 8.550 8.860 -0.310
RESID 28 (C): HA 4.120 4.120 4.146 -0.026
RESID 28 (C): CA 54.400 54.400 59.661 -5.261
RESID 28 (C): CB 19.000 19.000 24.226 -5.226
RESID 28 (C): H 8.910 8.910 8.591 0.319
RESID 29 (C): N 113.300 113.300 116.663 -3.363
RESID 29 (C): HA 5.010 5.010 4.510 0.500
RESID 29 (C): CA 54.300 54.300 58.184 -3.884
RESID 29 (C): H 7.730 7.730 7.676 0.054
RESID 30 (N): HA 4.730 4.730 5.163 -0.433
RESID 30 (N): CB 38.700 38.700 41.212 -2.512
RESID 30 (N): H 8.870 8.870 8.445 0.425
RESID 31 (A): N 129.400 129.400 127.319 2.081
RESID 31 (A): HA 4.120 4.120 4.243 -0.123
RESID 31 (A): CA 54.400 54.400 53.865 0.535
RESID 31 (A): CB 19.000 19.000 18.758 0.242
RESID 31 (A): H 8.890 8.890 9.107 -0.217
RESID 32 (A): N 116.400 116.400 120.808 -4.408
RESID 32 (A): HA 4.340 4.340 4.363 -0.023
RESID 32 (A): CA 53.800 53.800 54.007 -0.207
RESID 32 (A): CB 19.100 19.100 19.465 -0.365
RESID 32 (A): H 8.250 8.250 7.678 0.572
RESID 33 (T): N 104.300 104.300 110.294 -5.994
RESID 33 (T): HA 4.430 4.430 4.280 0.150
RESID 33 (T): CA 60.500 60.500 61.614 -1.114
RESID 33 (T): CB 70.600 70.600 69.499 1.101
RESID 33 (T): H 7.320 7.320 7.848 -0.528
RESID 34 (C): N 123.400 123.400 120.272 3.128
RESID 34 (C): HA 4.170 4.170 4.296 -0.126
RESID 34 (C): CA 56.500 56.500 60.116 -3.616
RESID 34 (C): H 8.710 8.710 8.179 0.531
RESID 35 (K): N 116.900 116.900 117.015 -0.115
RESID 35 (K): HA 4.960 4.960 4.769 0.191
RESID 35 (K): CA 53.900 53.900 55.313 -1.413
RESID 35 (K): CB 35.900 35.900 36.374 -0.474
RESID 35 (K): H 7.450 7.450 7.673 -0.223
RESID 36 (L): N 119.300 119.300 119.390 -0.090
RESID 36 (L): HA 4.800 4.800 4.267 0.533
RESID 36 (L): CB 42.400 42.400 41.782 0.618
RESID 36 (L): H 8.290 8.290 8.212 0.078
RESID 37 (T): HA 4.340 4.340 4.672 -0.332
RESID 37 (T): CA 60.200 60.200 58.813 1.387
RESID 37 (T): CB 67.700 67.700 68.756 -1.056
RESID 37 (T): H 8.380 8.380 7.985 0.395
RESID 38 (P): HA 4.380 4.380 4.090 0.290
RESID 38 (P): CA 64.800 64.800 64.243 0.557
RESID 38 (P): CB 31.500 31.500 31.738 -0.238
RESID 39 (G): N 113.300 113.300 110.926 2.374
RESID 39 (G): CA 45.100 45.100 45.145 -0.045
RESID 39 (G): H 8.830 8.830 8.447 0.383
RESID 40 (S): N 116.700 116.700 117.046 -0.346
RESID 40 (S): HA 4.610 4.610 4.803 -0.193
RESID 40 (S): CA 58.800 58.800 57.568 1.232
RESID 40 (S): CB 63.800 63.800 63.419 0.381
RESID 40 (S): H 8.280 8.280 7.698 0.582
RESID 41 (Q): N 120.600 120.600 125.635 -5.035
RESID 41 (Q): HA 4.110 4.110 4.076 0.034
RESID 41 (Q): CA 55.200 55.200 57.408 -2.208
RESID 41 (Q): CB 31.100 31.100 28.926 2.174
RESID 41 (Q): H 9.190 9.190 7.962 1.228
RESID 42 (C): N 113.200 113.200 116.714 -3.514
RESID 42 (C): HA 4.630 4.630 4.493 0.137
RESID 42 (C): CA 53.700 53.700 57.296 -3.596
RESID 42 (C): CB 45.500 45.500 30.074 15.426
RESID 42 (C): H 7.710 7.710 7.879 -0.169
RESID 43 (N): N 114.200 114.200 123.285 -9.085
RESID 43 (N): HA 4.940 4.940 4.659 0.281
RESID 43 (N): CA 53.000 53.000 54.518 -1.518
RESID 43 (N): CB 39.300 39.300 39.209 0.091
RESID 43 (N): H 8.870 8.870 8.711 0.159
RESID 44 (Y): N 118.400 118.400 114.561 3.839
RESID 44 (Y): HA 4.850 4.850 4.613 0.237
RESID 44 (Y): CA 55.300 55.300 57.812 -2.512
RESID 44 (Y): CB 40.700 40.700 39.733 0.966
RESID 44 (Y): H 7.840 7.840 7.292 0.548
RESID 45 (G): N 110.600 110.600 108.279 2.321
RESID 45 (G): CA 44.000 44.000 44.945 -0.945
RESID 45 (G): H 7.960 7.960 8.202 -0.242
RESID 46 (E): N 120.700 120.700 120.280 0.420
RESID 46 (E): HA 4.280 4.280 4.073 0.207
RESID 46 (E): CA 58.500 58.500 60.257 -1.756
RESID 46 (E): CB 29.300 29.300 30.180 -0.880
RESID 46 (E): H 9.160 9.160 8.681 0.479
RESID 47 (C): N 112.400 112.400 117.266 -4.866
RESID 47 (C): HA 4.850 4.850 4.777 0.073
RESID 47 (C): CA 57.100 57.100 58.263 -1.163
RESID 47 (C): CB 41.200 41.200 25.673 15.527
RESID 47 (C): H 8.510 8.510 7.536 0.974
RESID 48 (C): N 123.200 123.200 119.436 3.764
RESID 48 (C): HA 5.160 5.160 5.145 0.015
RESID 48 (C): CA 54.700 54.700 57.891 -3.191
RESID 48 (C): CB 45.700 45.700 30.143 15.557
RESID 48 (C): H 7.810 7.810 7.751 0.059
RESID 49 (D): N 127.400 127.400 123.370 4.030
RESID 49 (D): HA 4.890 4.890 4.965 -0.075
RESID 49 (D): CA 53.500 53.500 54.126 -0.625
RESID 49 (D): CB 42.400 42.400 44.686 -2.286
RESID 49 (D): H 9.670 9.670 8.262 1.408
RESID 50 (Q): N 127.000 127.000 123.957 3.043
RESID 50 (Q): HA 3.940 3.940 3.879 0.061
RESID 50 (Q): CA 56.800 56.800 58.542 -1.742
RESID 50 (Q): CB 26.500 26.500 28.077 -1.577
RESID 50 (Q): H 9.450 9.450 9.023 0.427
RESID 51 (C): N 106.100 106.100 113.194 -7.094
RESID 51 (C): HA 4.760 4.760 5.127 -0.367
RESID 51 (C): CB 43.200 43.200 27.495 15.705
RESID 51 (C): H 8.700 8.700 8.324 0.376
RESID 52 (R): N 121.000 121.000 119.451 1.549
RESID 52 (R): HA 4.690 4.690 4.506 0.184
RESID 52 (R): CA 55.400 55.400 55.333 0.067
RESID 52 (R): CB 33.100 33.100 34.568 -1.468
RESID 52 (R): H 7.960 7.960 7.629 0.331
RESID 53 (F): N 120.300 120.300 122.086 -1.786
RESID 53 (F): HA 5.050 5.050 5.039 0.011
RESID 53 (F): CA 56.100 56.100 57.063 -0.963
RESID 53 (F): CB 38.200 38.200 38.999 -0.799
RESID 53 (F): H 8.400 8.400 8.342 0.058
RESID 54 (K): N 123.300 123.300 126.076 -2.776
RESID 54 (K): HA 4.250 4.250 4.117 0.133
RESID 54 (K): CA 57.500 57.500 56.640 0.860
RESID 54 (K): CB 34.300 34.300 32.247 2.053
RESID 54 (K): H 8.540 8.540 8.178 0.362
RESID 55 (K): N 119.400 119.400 124.911 -5.511
RESID 55 (K): HA 4.110 4.110 4.002 0.108
RESID 55 (K): CA 56.500 56.500 56.946 -0.446
RESID 55 (K): CB 33.400 33.400 33.227 0.173
RESID 55 (K): H 8.440 8.440 8.177 0.263
RESID 56 (A): N 126.700 126.700 127.100 -0.400
RESID 56 (A): HA 3.920 3.920 4.079 -0.159
RESID 56 (A): CA 52.900 52.900 53.723 -0.823
RESID 56 (A): CB 18.100 18.100 18.074 0.026
RESID 56 (A): H 8.930 8.930 8.599 0.331
RESID 57 (G): N 109.300 109.300 111.367 -2.067
RESID 57 (G): CA 45.100 45.100 44.849 0.251
RESID 57 (G): H 8.460 8.460 8.440 0.020
RESID 58 (T): N 117.200 117.200 119.910 -2.710
RESID 58 (T): HA 4.260 4.260 4.400 -0.140
RESID 58 (T): CA 63.300 63.300 63.429 -0.129
RESID 58 (T): CB 69.600 69.600 68.941 0.659
RESID 58 (T): H 7.660 7.660 7.805 -0.145
RESID 59 (V): N 130.400 130.400 128.072 2.328
RESID 59 (V): HA 3.900 3.900 3.678 0.222
RESID 59 (V): CA 64.400 64.400 63.014 1.386
RESID 59 (V): CB 31.900 31.900 31.865 0.035
RESID 59 (V): H 9.190 9.190 8.786 0.404
RESID 60 (C): N 121.800 121.800 126.643 -4.843
RESID 60 (C): HA 5.050 5.050 4.603 0.447
RESID 60 (C): CA 54.400 54.400 58.063 -3.663
RESID 60 (C): CB 43.000 43.000 27.374 15.626
RESID 60 (C): H 9.130 9.130 8.282 0.848
RESID 61 (R): N 124.100 124.100 117.179 6.921
RESID 61 (R): HA 4.360 4.360 4.685 -0.325
RESID 61 (R): CA 56.800 56.800 55.038 1.762
RESID 61 (R): CB 32.800 32.800 33.823 -1.023
RESID 61 (R): H 7.580 7.580 7.426 0.154
RESID 62 (I): N 126.200 126.200 116.968 9.232
RESID 62 (I): HA 4.090 4.090 4.531 -0.441
RESID 62 (I): CA 60.300 60.300 60.786 -0.486
RESID 62 (I): CB 38.700 38.700 41.091 -2.391
RESID 62 (I): H 8.490 8.490 8.438 0.052
RESID 63 (A): N 129.400 129.400 132.351 -2.951
RESID 63 (A): HA 4.310 4.310 4.339 -0.029
RESID 63 (A): CA 51.900 51.900 54.174 -2.274
RESID 63 (A): CB 20.600 20.600 19.631 0.969
RESID 63 (A): H 8.100 8.100 8.678 -0.578
RESID 64 (R): N 120.500 120.500 121.231 -0.731
RESID 64 (R): HA 4.290 4.290 4.527 -0.237
RESID 64 (R): CA 56.200 56.200 55.972 0.228
RESID 64 (R): CB 30.500 30.500 30.280 0.220
RESID 64 (R): H 8.140 8.140 8.923 -0.783
RESID 65 (G): N 110.500 110.500 112.591 -2.091
RESID 65 (G): CA 45.100 45.100 44.627 0.473
RESID 65 (G): H 8.040 8.040 8.420 -0.380
RESID 66 (D): N 120.700 120.700 119.875 0.825
RESID 66 (D): HA 4.610 4.610 4.565 0.045
RESID 66 (D): CA 53.300 53.300 53.388 -0.088
RESID 66 (D): CB 37.600 37.600 40.378 -2.778
RESID 66 (D): H 8.380 8.380 7.137 1.243
RESID 67 (W): N 120.100 120.100 123.603 -3.503
RESID 67 (W): HA 4.760 4.760 4.965 -0.205
RESID 67 (W): CA 57.200 57.200 57.969 -0.769
RESID 67 (W): CB 29.100 29.100 29.527 -0.427
RESID 67 (W): H 7.950 7.950 7.935 0.015
RESID 68 (N): N 118.400 118.400 118.085 0.315
RESID 68 (N): HA 4.790 4.790 4.938 -0.148
RESID 68 (N): CA 52.800 52.800 53.844 -1.044
RESID 68 (N): CB 39.300 39.300 40.105 -0.805
RESID 68 (N): H 8.180 8.180 8.634 -0.454
RESID 69 (D): N 118.500 118.500 118.625 -0.125
RESID 69 (D): HA 4.620 4.620 4.422 0.198
RESID 69 (D): CA 53.200 53.200 56.177 -2.977
RESID 69 (D): CB 38.000 38.000 41.163 -3.163
RESID 69 (D): H 8.130 8.130 8.525 -0.395
RESID 70 (D): N 120.500 120.500 121.347 -0.847
RESID 70 (D): HA 5.100 5.100 5.065 0.035
RESID 70 (D): CA 52.500 52.500 53.561 -1.061
RESID 70 (D): CB 42.600 42.600 42.041 0.559
RESID 70 (D): H 8.140 8.140 8.162 -0.022
RESID 71 (Y): N 118.900 118.900 124.305 -5.405
RESID 71 (Y): HA 5.210 5.210 4.866 0.344
RESID 71 (Y): CA 56.300 56.300 57.151 -0.851
RESID 71 (Y): CB 42.200 42.200 42.758 -0.558
RESID 71 (Y): H 8.450 8.450 8.578 -0.128
RESID 72 (C): N 119.800 119.800 121.103 -1.303
RESID 72 (C): HA 4.900 4.900 4.516 0.384
RESID 72 (C): CA 53.400 53.400 59.150 -5.750
RESID 72 (C): CB 37.200 37.200 28.840 8.360
RESID 72 (C): H 9.330 9.330 8.468 0.862
RESID 73 (T): N 112.700 112.700 114.058 -1.358
RESID 73 (T): HA 4.430 4.430 4.426 0.004
RESID 73 (T): CA 62.300 62.300 60.897 1.403
RESID 73 (T): CB 71.300 71.300 69.599 1.701
RESID 73 (T): H 9.980 9.980 8.728 1.252
RESID 74 (G): N 111.500 111.500 110.171 1.329
RESID 74 (G): CA 45.300 45.300 46.509 -1.209
RESID 74 (G): H 8.580 8.580 7.735 0.845
RESID 75 (K): N 115.900 115.900 116.629 -0.729
RESID 75 (K): HA 4.140 4.140 4.468 -0.328
RESID 75 (K): CA 54.800 54.800 55.470 -0.670
RESID 75 (K): CB 34.200 34.200 34.277 -0.077
RESID 75 (K): H 7.900 7.900 7.515 0.385
RESID 76 (S): N 111.000 111.000 112.851 -1.851
RESID 76 (S): HA 4.160 4.160 3.910 0.250
RESID 76 (S): CA 61.400 61.400 56.754 4.646
RESID 76 (S): CB 64.300 64.300 65.700 -1.399
RESID 76 (S): H 6.520 6.520 6.923 -0.403
RESID 77 (S): N 117.100 117.100 114.280 2.820
RESID 77 (S): HA 4.220 4.220 4.520 -0.300
RESID 77 (S): CA 59.800 59.800 59.409 0.391
RESID 77 (S): CB 64.400 64.400 63.877 0.523
RESID 77 (S): H 9.030 9.030 8.240 0.790
RESID 78 (D): N 122.100 122.100 121.274 0.826
RESID 78 (D): HA 4.930 4.930 4.804 0.126
RESID 78 (D): CA 52.400 52.400 53.883 -1.483
RESID 78 (D): CB 40.800 40.800 44.367 -3.567
RESID 78 (D): H 8.340 8.340 7.586 0.754
RESID 79 (C): N 122.200 122.200 122.405 -0.205
RESID 79 (C): HA 5.320 5.320 4.800 0.520
RESID 79 (C): CA 52.000 52.000 55.268 -3.268
RESID 79 (C): CB 39.300 39.300 27.470 11.830
RESID 79 (C): H 8.960 8.960 8.395 0.565
RESID 80 (P): HA 4.410 4.410 4.100 0.310
RESID 80 (P): CA 63.500 63.500 62.873 0.627
RESID 80 (P): CB 32.400 32.400 32.877 -0.477
RESID 81 (W): N 120.500 120.500 121.356 -0.856
RESID 81 (W): HA 4.550 4.550 4.195 0.355
RESID 81 (W): CA 56.400 56.400 57.894 -1.494
RESID 81 (W): CB 29.500 29.500 28.188 1.312
RESID 81 (W): H 8.400 8.400 7.546 0.854
RESID 82 (N): N 120.400 120.400 112.926 7.474
RESID 82 (N): HA 4.750 4.750 4.494 0.256
RESID 82 (N): CA 53.100 53.100 54.102 -1.002
RESID 82 (N): CB 39.000 39.000 37.018 1.982
RESID 82 (N): H 8.040 8.040 8.242 -0.202
N HA C CA CB H
RESID 3 (P): ----- 0.090 ----- 0.056 -0.183 -----
RESID 4 (V): 1.793 -0.299 ----- 1.566 0.440 0.282
RESID 5 (C): -4.947 0.170 ----- -4.726 ----- -0.499
RESID 6 (G): -3.572 ----- ----- 1.575 ----- 0.095
RESID 7 (N): 2.295 0.401 ----- -0.789 -0.465 0.081
RESID 8 (K): -3.517 0.154 ----- -0.282 1.010 -0.175
RESID 9 (I): 13.163 0.233 ----- -0.894 0.411 0.126
RESID 10 (L): 3.949 -0.030 ----- -0.464 1.777 -0.123
RESID 11 (E): 6.320 0.345 ----- -0.938 0.484 0.320
RESID 12 (Q): 1.760 -0.113 ----- 0.464 -0.171 0.684
RESID 13 (G): 3.726 ----- ----- 0.215 ----- 0.277
RESID 14 (E): 5.254 0.384 ----- -1.123 -0.026 0.005
RESID 15 (D): -1.103 0.534 ----- -4.095 -1.654 -0.267
RESID 16 (C): ----- -0.221 ----- ----- ----- 0.557
RESID 17 (D): -7.517 0.296 ----- -2.312 -0.464 -0.630
RESID 18 (C): ----- 0.708 ----- ----- 15.253 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.262
RESID 20 (S): ----- 0.498 ----- -1.814 0.285 -0.326
RESID 21 (P): ----- 0.116 ----- -1.933 0.475 -----
RESID 22 (A): 1.793 0.216 ----- 0.004 -0.051 -0.414
RESID 23 (N): 5.254 -0.276 ----- 1.482 -0.283 -0.299
RESID 24 (C): ----- 0.174 ----- ----- ----- 0.531
RESID 25 (Q): ----- 0.386 ----- ----- ----- -0.493
RESID 26 (D): ----- 0.052 ----- ----- ----- 0.992
RESID 27 (R): ----- 0.738 ----- -2.696 ----- -0.310
RESID 28 (C): ----- -0.026 ----- -5.261 -5.226 0.319
RESID 29 (C): -3.363 0.500 ----- -3.884 ----- 0.054
RESID 30 (N): ----- -0.433 ----- ----- -2.512 0.425
RESID 31 (A): 2.081 -0.123 ----- 0.535 0.242 -0.217
RESID 32 (A): -4.408 -0.023 ----- -0.207 -0.365 0.572
RESID 33 (T): -5.994 0.150 ----- -1.114 1.101 -0.528
RESID 34 (C): 3.128 -0.126 ----- -3.616 ----- 0.531
RESID 35 (K): -0.115 0.191 ----- -1.413 -0.474 -0.223
RESID 36 (L): -0.090 0.533 ----- ----- 0.618 0.078
RESID 37 (T): ----- -0.332 ----- 1.387 -1.056 0.395
RESID 38 (P): ----- 0.290 ----- 0.557 -0.238 -----
RESID 39 (G): 2.374 ----- ----- -0.045 ----- 0.383
RESID 40 (S): -0.346 -0.193 ----- 1.232 0.381 0.582
RESID 41 (Q): -5.035 0.034 ----- -2.208 2.174 1.228
RESID 42 (C): -3.514 0.137 ----- -3.596 15.426 -0.169
RESID 43 (N): -9.085 0.281 ----- -1.518 0.091 0.159
RESID 44 (Y): 3.839 0.237 ----- -2.512 0.966 0.548
RESID 45 (G): 2.321 ----- ----- -0.945 ----- -0.242
RESID 46 (E): 0.420 0.207 ----- -1.756 -0.880 0.479
RESID 47 (C): -4.866 0.073 ----- -1.163 15.527 0.974
RESID 48 (C): 3.764 0.015 ----- -3.191 15.557 0.059
RESID 49 (D): 4.030 -0.075 ----- -0.625 -2.286 1.408
RESID 50 (Q): 3.043 0.061 ----- -1.742 -1.577 0.427
RESID 51 (C): -7.094 -0.367 ----- ----- 15.705 0.376
RESID 52 (R): 1.549 0.184 ----- 0.067 -1.468 0.331
RESID 53 (F): -1.786 0.011 ----- -0.963 -0.799 0.058
RESID 54 (K): -2.776 0.133 ----- 0.860 2.053 0.362
RESID 55 (K): -5.511 0.108 ----- -0.446 0.173 0.263
RESID 56 (A): -0.400 -0.159 ----- -0.823 0.026 0.331
RESID 57 (G): -2.067 ----- ----- 0.251 ----- 0.020
RESID 58 (T): -2.710 -0.140 ----- -0.129 0.659 -0.145
RESID 59 (V): 2.328 0.222 ----- 1.386 0.035 0.404
RESID 60 (C): -4.843 0.447 ----- -3.663 15.626 0.848
RESID 61 (R): 6.921 -0.325 ----- 1.762 -1.023 0.154
RESID 62 (I): 9.232 -0.441 ----- -0.486 -2.391 0.052
RESID 63 (A): -2.951 -0.029 ----- -2.274 0.969 -0.578
RESID 64 (R): -0.731 -0.237 ----- 0.228 0.220 -0.783
RESID 65 (G): -2.091 ----- ----- 0.473 ----- -0.380
RESID 66 (D): 0.825 0.045 ----- -0.088 -2.778 1.243
RESID 67 (W): -3.503 -0.205 ----- -0.769 -0.427 0.015
RESID 68 (N): 0.315 -0.148 ----- -1.044 -0.805 -0.454
RESID 69 (D): -0.125 0.198 ----- -2.977 -3.163 -0.395
RESID 70 (D): -0.847 0.035 ----- -1.061 0.559 -0.022
RESID 71 (Y): -5.405 0.344 ----- -0.851 -0.558 -0.128
RESID 72 (C): -1.303 0.384 ----- -5.750 8.360 0.862
RESID 73 (T): -1.358 0.004 ----- 1.403 1.701 1.252
RESID 74 (G): 1.329 ----- ----- -1.209 ----- 0.845
RESID 75 (K): -0.729 -0.328 ----- -0.670 -0.077 0.385
RESID 76 (S): -1.851 0.250 ----- 4.646 -1.399 -0.403
RESID 77 (S): 2.820 -0.300 ----- 0.391 0.523 0.790
RESID 78 (D): 0.826 0.126 ----- -1.483 -3.567 0.754
RESID 79 (C): -0.205 0.520 ----- -3.268 11.830 0.565
RESID 80 (P): ----- 0.310 ----- 0.627 -0.477 -----
RESID 81 (W): -0.856 0.355 ----- -1.494 1.312 0.854
RESID 82 (N): 7.474 0.256 ----- -1.002 1.982 -0.202
DATA CS_STAT_INFO N RMS: 4.131 ppm Count: 65 Average Difference: 0.041 +/- 4.163 ppm
DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 89 Average Difference: -0.140 +/- 0.292 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 2.017 ppm Count: 72 Average Difference: 0.923 +/- 1.806 ppm
DATA CS_STAT_INFO CB RMS: 5.223 ppm Count: 65 Average Difference: -1.476 +/- 5.049 ppm
DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 75 Average Difference: -0.196 +/- 0.497 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.851 -0.031
RESID 2 (P): CA 61.900 61.900 61.781 0.119
RESID 2 (P): CB 30.700 30.700 31.548 -0.848
RESID 3 (P): HA 4.540 4.540 4.486 0.054
RESID 3 (P): CA 62.900 62.900 62.385 0.515
RESID 3 (P): CB 32.100 32.100 32.786 -0.686
RESID 4 (V): N 121.900 121.900 122.625 -0.725
RESID 4 (V): HA 4.200 4.200 3.876 0.324
RESID 4 (V): CA 62.300 62.300 62.374 -0.074
RESID 4 (V): CB 32.800 32.800 32.408 0.392
RESID 4 (V): H 8.330 8.330 8.290 0.040
RESID 5 (C): N 120.900 120.900 127.985 -7.085
RESID 5 (C): HA 4.700 4.700 4.418 0.282
RESID 5 (C): CA 53.600 53.600 59.453 -5.853
RESID 5 (C): H 8.500 8.500 8.667 -0.167
RESID 6 (G): N 110.200 110.200 112.558 -2.358
RESID 6 (G): CA 46.300 46.300 44.681 1.619
RESID 6 (G): H 8.490 8.490 8.292 0.198
RESID 7 (N): N 120.100 120.100 117.180 2.920
RESID 7 (N): HA 4.730 4.730 4.293 0.437
RESID 7 (N): CA 53.200 53.200 54.159 -0.959
RESID 7 (N): CB 38.700 38.700 39.096 -0.396
RESID 7 (N): H 8.320 8.320 8.437 -0.117
RESID 8 (K): N 121.300 121.300 121.751 -0.451
RESID 8 (K): HA 4.340 4.340 4.109 0.231
RESID 8 (K): CA 56.600 56.600 56.571 0.029
RESID 8 (K): CB 32.900 32.900 31.605 1.295
RESID 8 (K): H 8.260 8.260 8.338 -0.078
RESID 9 (I): N 136.600 136.600 120.294 16.306
RESID 9 (I): HA 4.140 4.140 3.906 0.234
RESID 9 (I): CA 61.300 61.300 61.977 -0.677
RESID 9 (I): CB 38.200 38.200 37.838 0.362
RESID 9 (I): H 8.150 8.150 8.418 -0.268
RESID 10 (L): N 125.700 125.700 123.797 1.903
RESID 10 (L): HA 4.420 4.420 4.539 -0.119
RESID 10 (L): CA 55.200 55.200 54.915 0.285
RESID 10 (L): CB 42.300 42.300 41.399 0.901
RESID 10 (L): H 8.230 8.230 8.715 -0.485
RESID 11 (E): N 120.600 120.600 114.582 6.018
RESID 11 (E): HA 4.470 4.470 4.217 0.253
RESID 11 (E): CA 55.500 55.500 56.864 -1.363
RESID 11 (E): CB 28.900 28.900 28.765 0.135
RESID 11 (E): H 8.250 8.250 7.994 0.256
RESID 12 (Q): N 121.600 121.600 117.106 4.494
RESID 12 (Q): HA 4.350 4.350 4.687 -0.337
RESID 12 (Q): CA 56.600 56.600 54.725 1.875
RESID 12 (Q): CB 29.200 29.200 28.313 0.887
RESID 12 (Q): H 8.460 8.460 7.889 0.571
RESID 13 (G): N 110.700 110.700 110.581 0.119
RESID 13 (G): CA 45.700 45.700 47.101 -1.401
RESID 13 (G): H 8.660 8.660 8.893 -0.233
RESID 14 (E): N 118.900 118.900 117.329 1.571
RESID 14 (E): HA 4.530 4.530 4.430 0.100
RESID 14 (E): CA 55.600 55.600 57.050 -1.450
RESID 14 (E): CB 29.700 29.700 30.712 -1.012
RESID 14 (E): H 8.230 8.230 8.403 -0.173
RESID 15 (D): N 118.400 118.400 119.423 -1.023
RESID 15 (D): HA 4.990 4.990 4.488 0.502
RESID 15 (D): CA 53.500 53.500 56.145 -2.646
RESID 15 (D): CB 39.700 39.700 41.131 -1.431
RESID 15 (D): H 8.330 8.330 8.273 0.057
RESID 16 (C): HA 4.340 4.340 4.496 -0.156
RESID 16 (C): H 8.510 8.510 7.697 0.813
RESID 17 (D): N 116.700 116.700 123.964 -7.264
RESID 17 (D): HA 4.740 4.740 4.470 0.270
RESID 17 (D): CA 53.100 53.100 55.045 -1.945
RESID 17 (D): CB 38.600 38.600 39.192 -0.592
RESID 17 (D): H 8.180 8.180 8.509 -0.329
RESID 18 (C): HA 4.730 4.730 4.287 0.443
RESID 18 (C): CB 41.900 41.900 27.471 14.429
RESID 19 (G): H 8.220 8.220 8.515 -0.295
RESID 20 (S): HA 4.920 4.920 4.802 0.118
RESID 20 (S): CA 55.700 55.700 55.582 0.118
RESID 20 (S): CB 63.500 63.500 62.713 0.787
RESID 20 (S): H 7.830 7.830 7.925 -0.095
RESID 21 (P): HA 4.240 4.240 4.147 0.093
RESID 21 (P): CA 63.400 63.400 65.403 -2.003
RESID 21 (P): CB 31.800 31.800 31.524 0.276
RESID 22 (A): N 119.900 119.900 120.132 -0.232
RESID 22 (A): HA 4.220 4.220 4.117 0.103
RESID 22 (A): CA 54.200 54.200 54.204 -0.004
RESID 22 (A): CB 18.500 18.500 18.439 0.061
RESID 22 (A): H 8.180 8.180 8.408 -0.228
RESID 23 (N): N 116.300 116.300 113.336 2.964
RESID 23 (N): HA 4.670 4.670 4.971 -0.301
RESID 23 (N): CA 53.200 53.200 52.360 0.840
RESID 23 (N): CB 39.300 39.300 38.529 0.771
RESID 23 (N): H 7.960 7.960 8.146 -0.186
RESID 24 (C): HA 4.720 4.720 4.094 0.626
RESID 24 (C): H 8.510 8.510 7.980 0.530
RESID 25 (Q): HA 4.460 4.460 4.450 0.010
RESID 25 (Q): H 8.320 8.320 7.865 0.455
RESID 26 (D): HA 4.740 4.740 4.438 0.302
RESID 26 (D): H 8.580 8.580 7.992 0.588
RESID 27 (R): HA 4.680 4.680 4.469 0.211
RESID 27 (R): CA 54.700 54.700 55.755 -1.055
RESID 27 (R): H 8.550 8.550 7.780 0.770
RESID 28 (C): HA 4.120 4.120 4.026 0.094
RESID 28 (C): CA 54.400 54.400 61.825 -7.425
RESID 28 (C): CB 19.000 19.000 26.037 -7.037
RESID 28 (C): H 8.910 8.910 8.720 0.190
RESID 29 (C): N 113.300 113.300 120.535 -7.235
RESID 29 (C): HA 5.010 5.010 4.722 0.288
RESID 29 (C): CA 54.300 54.300 56.612 -2.312
RESID 29 (C): H 7.730 7.730 8.378 -0.648
RESID 30 (N): HA 4.730 4.730 4.923 -0.193
RESID 30 (N): CB 38.700 38.700 40.028 -1.328
RESID 30 (N): H 8.870 8.870 8.984 -0.114
RESID 31 (A): N 129.400 129.400 126.682 2.718
RESID 31 (A): HA 4.120 4.120 4.462 -0.342
RESID 31 (A): CA 54.400 54.400 54.038 0.362
RESID 31 (A): CB 19.000 19.000 19.336 -0.336
RESID 31 (A): H 8.890 8.890 8.690 0.200
RESID 32 (A): N 116.400 116.400 117.903 -1.503
RESID 32 (A): HA 4.340 4.340 4.397 -0.057
RESID 32 (A): CA 53.800 53.800 53.433 0.367
RESID 32 (A): CB 19.100 19.100 19.385 -0.285
RESID 32 (A): H 8.250 8.250 7.637 0.613
RESID 33 (T): N 104.300 104.300 109.725 -5.425
RESID 33 (T): HA 4.430 4.430 4.392 0.038
RESID 33 (T): CA 60.500 60.500 60.787 -0.287
RESID 33 (T): CB 70.600 70.600 69.326 1.274
RESID 33 (T): H 7.320 7.320 7.311 0.009
RESID 34 (C): N 123.400 123.400 121.305 2.095
RESID 34 (C): HA 4.170 4.170 4.294 -0.124
RESID 34 (C): CA 56.500 56.500 59.965 -3.465
RESID 34 (C): H 8.710 8.710 8.218 0.492
RESID 35 (K): N 116.900 116.900 117.989 -1.089
RESID 35 (K): HA 4.960 4.960 4.733 0.227
RESID 35 (K): CA 53.900 53.900 55.440 -1.540
RESID 35 (K): CB 35.900 35.900 36.510 -0.610
RESID 35 (K): H 7.450 7.450 7.683 -0.233
RESID 36 (L): N 119.300 119.300 120.094 -0.794
RESID 36 (L): HA 4.800 4.800 5.202 -0.402
RESID 36 (L): CB 42.400 42.400 42.380 0.021
RESID 36 (L): H 8.290 8.290 8.546 -0.256
RESID 37 (T): HA 4.340 4.340 4.401 -0.061
RESID 37 (T): CA 60.200 60.200 61.257 -1.057
RESID 37 (T): CB 67.700 67.700 68.153 -0.454
RESID 37 (T): H 8.380 8.380 8.496 -0.116
RESID 38 (P): HA 4.380 4.380 4.242 0.138
RESID 38 (P): CA 64.800 64.800 64.627 0.173
RESID 38 (P): CB 31.500 31.500 31.617 -0.117
RESID 39 (G): N 113.300 113.300 110.315 2.985
RESID 39 (G): CA 45.100 45.100 45.021 0.079
RESID 39 (G): H 8.830 8.830 8.627 0.203
RESID 40 (S): N 116.700 116.700 117.391 -0.691
RESID 40 (S): HA 4.610 4.610 4.519 0.091
RESID 40 (S): CA 58.800 58.800 58.096 0.704
RESID 40 (S): CB 63.800 63.800 62.800 1.000
RESID 40 (S): H 8.280 8.280 7.627 0.653
RESID 41 (Q): N 120.600 120.600 125.417 -4.817
RESID 41 (Q): HA 4.110 4.110 4.053 0.057
RESID 41 (Q): CA 55.200 55.200 57.251 -2.051
RESID 41 (Q): CB 31.100 31.100 28.942 2.158
RESID 41 (Q): H 9.190 9.190 7.672 1.518
RESID 42 (C): N 113.200 113.200 116.091 -2.891
RESID 42 (C): HA 4.630 4.630 4.553 0.077
RESID 42 (C): CA 53.700 53.700 57.240 -3.540
RESID 42 (C): CB 45.500 45.500 30.847 14.653
RESID 42 (C): H 7.710 7.710 7.731 -0.021
RESID 43 (N): N 114.200 114.200 121.308 -7.108
RESID 43 (N): HA 4.940 4.940 4.801 0.139
RESID 43 (N): CA 53.000 53.000 54.447 -1.447
RESID 43 (N): CB 39.300 39.300 39.190 0.110
RESID 43 (N): H 8.870 8.870 8.551 0.319
RESID 44 (Y): N 118.400 118.400 115.282 3.118
RESID 44 (Y): HA 4.850 4.850 4.621 0.229
RESID 44 (Y): CA 55.300 55.300 57.864 -2.564
RESID 44 (Y): CB 40.700 40.700 39.936 0.764
RESID 44 (Y): H 7.840 7.840 7.317 0.523
RESID 45 (G): N 110.600 110.600 108.685 1.915
RESID 45 (G): CA 44.000 44.000 44.945 -0.945
RESID 45 (G): H 7.960 7.960 8.162 -0.202
RESID 46 (E): N 120.700 120.700 120.243 0.457
RESID 46 (E): HA 4.280 4.280 4.144 0.136
RESID 46 (E): CA 58.500 58.500 58.911 -0.411
RESID 46 (E): CB 29.300 29.300 29.978 -0.678
RESID 46 (E): H 9.160 9.160 8.666 0.494
RESID 47 (C): N 112.400 112.400 117.903 -5.503
RESID 47 (C): HA 4.850 4.850 4.654 0.196
RESID 47 (C): CA 57.100 57.100 58.185 -1.085
RESID 47 (C): CB 41.200 41.200 25.722 15.478
RESID 47 (C): H 8.510 8.510 7.482 1.028
RESID 48 (C): N 123.200 123.200 119.725 3.475
RESID 48 (C): HA 5.160 5.160 4.989 0.171
RESID 48 (C): CA 54.700 54.700 58.186 -3.486
RESID 48 (C): CB 45.700 45.700 29.034 16.666
RESID 48 (C): H 7.810 7.810 7.658 0.152
RESID 49 (D): N 127.400 127.400 124.128 3.272
RESID 49 (D): HA 4.890 4.890 5.006 -0.116
RESID 49 (D): CA 53.500 53.500 53.887 -0.387
RESID 49 (D): CB 42.400 42.400 44.680 -2.280
RESID 49 (D): H 9.670 9.670 8.278 1.392
RESID 50 (Q): N 127.000 127.000 122.851 4.149
RESID 50 (Q): HA 3.940 3.940 3.946 -0.006
RESID 50 (Q): CA 56.800 56.800 58.516 -1.716
RESID 50 (Q): CB 26.500 26.500 28.284 -1.784
RESID 50 (Q): H 9.450 9.450 8.897 0.553
RESID 51 (C): N 106.100 106.100 118.595 -12.495
RESID 51 (C): HA 4.760 4.760 4.683 0.077
RESID 51 (C): CB 43.200 43.200 27.823 15.377
RESID 51 (C): H 8.700 8.700 8.217 0.483
RESID 52 (R): N 121.000 121.000 119.337 1.663
RESID 52 (R): HA 4.690 4.690 4.383 0.307
RESID 52 (R): CA 55.400 55.400 55.344 0.056
RESID 52 (R): CB 33.100 33.100 34.625 -1.525
RESID 52 (R): H 7.960 7.960 7.823 0.137
RESID 53 (F): N 120.300 120.300 121.852 -1.552
RESID 53 (F): HA 5.050 5.050 5.123 -0.073
RESID 53 (F): CA 56.100 56.100 56.352 -0.252
RESID 53 (F): CB 38.200 38.200 39.091 -0.891
RESID 53 (F): H 8.400 8.400 8.454 -0.054
RESID 54 (K): N 123.300 123.300 125.398 -2.098
RESID 54 (K): HA 4.250 4.250 4.093 0.157
RESID 54 (K): CA 57.500 57.500 55.980 1.520
RESID 54 (K): CB 34.300 34.300 30.952 3.348
RESID 54 (K): H 8.540 8.540 8.151 0.389
RESID 55 (K): N 119.400 119.400 123.664 -4.264
RESID 55 (K): HA 4.110 4.110 3.925 0.185
RESID 55 (K): CA 56.500 56.500 57.135 -0.634
RESID 55 (K): CB 33.400 33.400 33.095 0.305
RESID 55 (K): H 8.440 8.440 8.063 0.377
RESID 56 (A): N 126.700 126.700 128.299 -1.599
RESID 56 (A): HA 3.920 3.920 4.027 -0.107
RESID 56 (A): CA 52.900 52.900 53.654 -0.754
RESID 56 (A): CB 18.100 18.100 18.561 -0.461
RESID 56 (A): H 8.930 8.930 8.760 0.170
RESID 57 (G): N 109.300 109.300 111.961 -2.661
RESID 57 (G): CA 45.100 45.100 44.879 0.221
RESID 57 (G): H 8.460 8.460 8.451 0.009
RESID 58 (T): N 117.200 117.200 119.763 -2.563
RESID 58 (T): HA 4.260 4.260 4.420 -0.160
RESID 58 (T): CA 63.300 63.300 63.152 0.148
RESID 58 (T): CB 69.600 69.600 69.072 0.528
RESID 58 (T): H 7.660 7.660 7.774 -0.114
RESID 59 (V): N 130.400 130.400 127.083 3.317
RESID 59 (V): HA 3.900 3.900 3.583 0.317
RESID 59 (V): CA 64.400 64.400 63.027 1.373
RESID 59 (V): CB 31.900 31.900 31.676 0.224
RESID 59 (V): H 9.190 9.190 8.637 0.553
RESID 60 (C): N 121.800 121.800 126.126 -4.326
RESID 60 (C): HA 5.050 5.050 4.595 0.455
RESID 60 (C): CA 54.400 54.400 58.087 -3.687
RESID 60 (C): CB 43.000 43.000 27.508 15.492
RESID 60 (C): H 9.130 9.130 8.179 0.951
RESID 61 (R): N 124.100 124.100 117.275 6.825
RESID 61 (R): HA 4.360 4.360 4.653 -0.293
RESID 61 (R): CA 56.800 56.800 55.056 1.744
RESID 61 (R): CB 32.800 32.800 33.787 -0.987
RESID 61 (R): H 7.580 7.580 7.378 0.202
RESID 62 (I): N 126.200 126.200 116.766 9.434
RESID 62 (I): HA 4.090 4.090 4.550 -0.460
RESID 62 (I): CA 60.300 60.300 60.854 -0.554
RESID 62 (I): CB 38.700 38.700 40.946 -2.246
RESID 62 (I): H 8.490 8.490 8.408 0.082
RESID 63 (A): N 129.400 129.400 131.730 -2.330
RESID 63 (A): HA 4.310 4.310 4.351 -0.041
RESID 63 (A): CA 51.900 51.900 54.362 -2.462
RESID 63 (A): CB 20.600 20.600 19.540 1.060
RESID 63 (A): H 8.100 8.100 8.808 -0.708
RESID 64 (R): N 120.500 120.500 121.157 -0.657
RESID 64 (R): HA 4.290 4.290 4.514 -0.224
RESID 64 (R): CA 56.200 56.200 55.952 0.248
RESID 64 (R): CB 30.500 30.500 30.194 0.306
RESID 64 (R): H 8.140 8.140 8.867 -0.727
RESID 65 (G): N 110.500 110.500 112.656 -2.156
RESID 65 (G): CA 45.100 45.100 44.606 0.494
RESID 65 (G): H 8.040 8.040 8.427 -0.387
RESID 66 (D): N 120.700 120.700 119.231 1.469
RESID 66 (D): HA 4.610 4.610 4.508 0.102
RESID 66 (D): CA 53.300 53.300 53.523 -0.223
RESID 66 (D): CB 37.600 37.600 40.279 -2.679
RESID 66 (D): H 8.380 8.380 7.234 1.146
RESID 67 (W): N 120.100 120.100 123.255 -3.155
RESID 67 (W): HA 4.760 4.760 5.017 -0.257
RESID 67 (W): CA 57.200 57.200 57.940 -0.740
RESID 67 (W): CB 29.100 29.100 29.399 -0.299
RESID 67 (W): H 7.950 7.950 7.821 0.129
RESID 68 (N): N 118.400 118.400 118.130 0.270
RESID 68 (N): HA 4.790 4.790 4.946 -0.156
RESID 68 (N): CA 52.800 52.800 53.856 -1.056
RESID 68 (N): CB 39.300 39.300 40.087 -0.787
RESID 68 (N): H 8.180 8.180 8.641 -0.461
RESID 69 (D): N 118.500 118.500 118.681 -0.181
RESID 69 (D): HA 4.620 4.620 4.402 0.218
RESID 69 (D): CA 53.200 53.200 56.277 -3.077
RESID 69 (D): CB 38.000 38.000 41.266 -3.266
RESID 69 (D): H 8.130 8.130 8.563 -0.433
RESID 70 (D): N 120.500 120.500 121.126 -0.626
RESID 70 (D): HA 5.100 5.100 4.860 0.240
RESID 70 (D): CA 52.500 52.500 53.710 -1.210
RESID 70 (D): CB 42.600 42.600 42.111 0.489
RESID 70 (D): H 8.140 8.140 8.218 -0.078
RESID 71 (Y): N 118.900 118.900 124.184 -5.284
RESID 71 (Y): HA 5.210 5.210 4.868 0.342
RESID 71 (Y): CA 56.300 56.300 57.157 -0.857
RESID 71 (Y): CB 42.200 42.200 42.848 -0.648
RESID 71 (Y): H 8.450 8.450 8.284 0.166
RESID 72 (C): N 119.800 119.800 121.426 -1.626
RESID 72 (C): HA 4.900 4.900 4.516 0.384
RESID 72 (C): CA 53.400 53.400 58.903 -5.503
RESID 72 (C): CB 37.200 37.200 29.099 8.101
RESID 72 (C): H 9.330 9.330 8.443 0.887
RESID 73 (T): N 112.700 112.700 114.401 -1.701
RESID 73 (T): HA 4.430 4.430 4.402 0.028
RESID 73 (T): CA 62.300 62.300 62.231 0.069
RESID 73 (T): CB 71.300 71.300 70.737 0.563
RESID 73 (T): H 9.980 9.980 8.807 1.173
RESID 74 (G): N 111.500 111.500 111.711 -0.211
RESID 74 (G): CA 45.300 45.300 46.187 -0.887
RESID 74 (G): H 8.580 8.580 7.746 0.834
RESID 75 (K): N 115.900 115.900 118.018 -2.118
RESID 75 (K): HA 4.140 4.140 4.496 -0.356
RESID 75 (K): CA 54.800 54.800 55.824 -1.024
RESID 75 (K): CB 34.200 34.200 33.841 0.359
RESID 75 (K): H 7.900 7.900 7.596 0.304
RESID 76 (S): N 111.000 111.000 112.760 -1.760
RESID 76 (S): HA 4.160 4.160 3.963 0.197
RESID 76 (S): CA 61.400 61.400 56.011 5.389
RESID 76 (S): CB 64.300 64.300 66.072 -1.772
RESID 76 (S): H 6.520 6.520 6.734 -0.214
RESID 77 (S): N 117.100 117.100 114.275 2.825
RESID 77 (S): HA 4.220 4.220 4.561 -0.342
RESID 77 (S): CA 59.800 59.800 58.956 0.844
RESID 77 (S): CB 64.400 64.400 63.568 0.832
RESID 77 (S): H 9.030 9.030 8.275 0.755
RESID 78 (D): N 122.100 122.100 118.989 3.111
RESID 78 (D): HA 4.930 4.930 4.717 0.213
RESID 78 (D): CA 52.400 52.400 52.816 -0.415
RESID 78 (D): CB 40.800 40.800 42.967 -2.167
RESID 78 (D): H 8.340 8.340 7.610 0.730
RESID 79 (C): N 122.200 122.200 120.942 1.258
RESID 79 (C): HA 5.320 5.320 4.695 0.625
RESID 79 (C): CA 52.000 52.000 55.422 -3.422
RESID 79 (C): CB 39.300 39.300 27.353 11.947
RESID 79 (C): H 8.960 8.960 8.521 0.439
RESID 80 (P): HA 4.410 4.410 4.097 0.313
RESID 80 (P): CA 63.500 63.500 62.795 0.705
RESID 80 (P): CB 32.400 32.400 33.053 -0.653
RESID 81 (W): N 120.500 120.500 121.179 -0.679
RESID 81 (W): HA 4.550 4.550 4.297 0.253
RESID 81 (W): CA 56.400 56.400 57.444 -1.044
RESID 81 (W): CB 29.500 29.500 28.474 1.026
RESID 81 (W): H 8.400 8.400 7.644 0.756
RESID 82 (N): N 120.400 120.400 111.820 8.580
RESID 82 (N): HA 4.750 4.750 4.388 0.362
RESID 82 (N): CA 53.100 53.100 54.439 -1.339
RESID 82 (N): CB 39.000 39.000 37.033 1.967
RESID 82 (N): H 8.040 8.040 8.407 -0.367
N HA C CA CB H
RESID 3 (P): ----- 0.054 ----- 0.515 -0.686 -----
RESID 4 (V): -0.725 0.324 ----- -0.074 0.392 0.040
RESID 5 (C): -7.085 0.282 ----- -5.853 ----- -0.167
RESID 6 (G): -2.358 ----- ----- 1.619 ----- 0.198
RESID 7 (N): 2.920 0.437 ----- -0.959 -0.396 -0.117
RESID 8 (K): -0.451 0.231 ----- 0.029 1.295 -0.078
RESID 9 (I): 16.306 0.234 ----- -0.677 0.362 -0.268
RESID 10 (L): 1.903 -0.119 ----- 0.285 0.901 -0.485
RESID 11 (E): 6.018 0.253 ----- -1.363 0.135 0.256
RESID 12 (Q): 4.494 -0.337 ----- 1.875 0.887 0.571
RESID 13 (G): 0.119 ----- ----- -1.401 ----- -0.233
RESID 14 (E): 1.571 0.100 ----- -1.450 -1.012 -0.173
RESID 15 (D): -1.023 0.502 ----- -2.646 -1.431 0.057
RESID 16 (C): ----- -0.156 ----- ----- ----- 0.813
RESID 17 (D): -7.264 0.270 ----- -1.945 -0.592 -0.329
RESID 18 (C): ----- 0.443 ----- ----- 14.429 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.295
RESID 20 (S): ----- 0.118 ----- 0.118 0.787 -0.095
RESID 21 (P): ----- 0.093 ----- -2.003 0.276 -----
RESID 22 (A): -0.232 0.103 ----- -0.004 0.061 -0.228
RESID 23 (N): 2.964 -0.301 ----- 0.840 0.771 -0.186
RESID 24 (C): ----- 0.626 ----- ----- ----- 0.530
RESID 25 (Q): ----- 0.010 ----- ----- ----- 0.455
RESID 26 (D): ----- 0.302 ----- ----- ----- 0.588
RESID 27 (R): ----- 0.211 ----- -1.055 ----- 0.770
RESID 28 (C): ----- 0.094 ----- -7.425 -7.037 0.190
RESID 29 (C): -7.235 0.288 ----- -2.312 ----- -0.648
RESID 30 (N): ----- -0.193 ----- ----- -1.328 -0.114
RESID 31 (A): 2.718 -0.342 ----- 0.362 -0.336 0.200
RESID 32 (A): -1.503 -0.057 ----- 0.367 -0.285 0.613
RESID 33 (T): -5.425 0.038 ----- -0.287 1.274 0.009
RESID 34 (C): 2.095 -0.124 ----- -3.465 ----- 0.492
RESID 35 (K): -1.089 0.227 ----- -1.540 -0.610 -0.233
RESID 36 (L): -0.794 -0.402 ----- ----- 0.021 -0.256
RESID 37 (T): ----- -0.061 ----- -1.057 -0.454 -0.116
RESID 38 (P): ----- 0.138 ----- 0.173 -0.117 -----
RESID 39 (G): 2.985 ----- ----- 0.079 ----- 0.203
RESID 40 (S): -0.691 0.091 ----- 0.704 1.000 0.653
RESID 41 (Q): -4.817 0.057 ----- -2.051 2.158 1.518
RESID 42 (C): -2.891 0.077 ----- -3.540 14.653 -0.021
RESID 43 (N): -7.108 0.139 ----- -1.447 0.110 0.319
RESID 44 (Y): 3.118 0.229 ----- -2.564 0.764 0.523
RESID 45 (G): 1.915 ----- ----- -0.945 ----- -0.202
RESID 46 (E): 0.457 0.136 ----- -0.411 -0.678 0.494
RESID 47 (C): -5.503 0.196 ----- -1.085 15.478 1.028
RESID 48 (C): 3.475 0.171 ----- -3.486 16.666 0.152
RESID 49 (D): 3.272 -0.116 ----- -0.387 -2.280 1.392
RESID 50 (Q): 4.149 -0.006 ----- -1.716 -1.784 0.553
RESID 51 (C): -12.495 0.077 ----- ----- 15.377 0.483
RESID 52 (R): 1.663 0.307 ----- 0.056 -1.525 0.137
RESID 53 (F): -1.552 -0.073 ----- -0.252 -0.891 -0.054
RESID 54 (K): -2.098 0.157 ----- 1.520 3.348 0.389
RESID 55 (K): -4.264 0.185 ----- -0.634 0.305 0.377
RESID 56 (A): -1.599 -0.107 ----- -0.754 -0.461 0.170
RESID 57 (G): -2.661 ----- ----- 0.221 ----- 0.009
RESID 58 (T): -2.563 -0.160 ----- 0.148 0.528 -0.114
RESID 59 (V): 3.317 0.317 ----- 1.373 0.224 0.553
RESID 60 (C): -4.326 0.455 ----- -3.687 15.492 0.951
RESID 61 (R): 6.825 -0.293 ----- 1.744 -0.987 0.202
RESID 62 (I): 9.434 -0.460 ----- -0.554 -2.246 0.082
RESID 63 (A): -2.330 -0.041 ----- -2.462 1.060 -0.708
RESID 64 (R): -0.657 -0.224 ----- 0.248 0.306 -0.727
RESID 65 (G): -2.156 ----- ----- 0.494 ----- -0.387
RESID 66 (D): 1.469 0.102 ----- -0.223 -2.679 1.146
RESID 67 (W): -3.155 -0.257 ----- -0.740 -0.299 0.129
RESID 68 (N): 0.270 -0.156 ----- -1.056 -0.787 -0.461
RESID 69 (D): -0.181 0.218 ----- -3.077 -3.266 -0.433
RESID 70 (D): -0.626 0.240 ----- -1.210 0.489 -0.078
RESID 71 (Y): -5.284 0.342 ----- -0.857 -0.648 0.166
RESID 72 (C): -1.626 0.384 ----- -5.503 8.101 0.887
RESID 73 (T): -1.701 0.028 ----- 0.069 0.563 1.173
RESID 74 (G): -0.211 ----- ----- -0.887 ----- 0.834
RESID 75 (K): -2.118 -0.356 ----- -1.024 0.359 0.304
RESID 76 (S): -1.760 0.197 ----- 5.389 -1.772 -0.214
RESID 77 (S): 2.825 -0.342 ----- 0.844 0.832 0.755
RESID 78 (D): 3.111 0.213 ----- -0.415 -2.167 0.730
RESID 79 (C): 1.258 0.625 ----- -3.422 11.947 0.439
RESID 80 (P): ----- 0.313 ----- 0.705 -0.653 -----
RESID 81 (W): -0.679 0.253 ----- -1.044 1.026 0.756
RESID 82 (N): 8.580 0.362 ----- -1.339 1.967 -0.367
DATA CS_STAT_INFO N RMS: 4.389 ppm Count: 65 Average Difference: 0.169 +/- 4.420 ppm
DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 89 Average Difference: -0.131 +/- 0.273 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 2.053 ppm Count: 72 Average Difference: 0.867 +/- 1.875 ppm
DATA CS_STAT_INFO CB RMS: 5.202 ppm Count: 65 Average Difference: -1.478 +/- 5.027 ppm
DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 75 Average Difference: -0.207 +/- 0.491 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.737 0.083
RESID 2 (P): CA 61.900 61.900 62.117 -0.217
RESID 2 (P): CB 30.700 30.700 31.879 -1.179
RESID 3 (P): HA 4.540 4.540 4.532 0.008
RESID 3 (P): CA 62.900 62.900 62.296 0.604
RESID 3 (P): CB 32.100 32.100 32.817 -0.717
RESID 4 (V): N 121.900 121.900 122.632 -0.732
RESID 4 (V): HA 4.200 4.200 4.143 0.057
RESID 4 (V): CA 62.300 62.300 62.163 0.137
RESID 4 (V): CB 32.800 32.800 30.315 2.485
RESID 4 (V): H 8.330 8.330 8.357 -0.027
RESID 5 (C): N 120.900 120.900 126.722 -5.822
RESID 5 (C): HA 4.700 4.700 4.431 0.269
RESID 5 (C): CA 53.600 53.600 58.688 -5.088
RESID 5 (C): H 8.500 8.500 8.728 -0.228
RESID 6 (G): N 110.200 110.200 113.113 -2.913
RESID 6 (G): CA 46.300 46.300 44.687 1.613
RESID 6 (G): H 8.490 8.490 8.396 0.094
RESID 7 (N): N 120.100 120.100 117.141 2.959
RESID 7 (N): HA 4.730 4.730 4.333 0.397
RESID 7 (N): CA 53.200 53.200 54.241 -1.041
RESID 7 (N): CB 38.700 38.700 38.980 -0.280
RESID 7 (N): H 8.320 8.320 8.394 -0.074
RESID 8 (K): N 121.300 121.300 122.191 -0.891
RESID 8 (K): HA 4.340 4.340 4.260 0.080
RESID 8 (K): CA 56.600 56.600 56.832 -0.232
RESID 8 (K): CB 32.900 32.900 31.434 1.466
RESID 8 (K): H 8.260 8.260 8.451 -0.191
RESID 9 (I): N 136.600 136.600 120.405 16.195
RESID 9 (I): HA 4.140 4.140 3.915 0.225
RESID 9 (I): CA 61.300 61.300 62.650 -1.350
RESID 9 (I): CB 38.200 38.200 38.274 -0.074
RESID 9 (I): H 8.150 8.150 7.811 0.339
RESID 10 (L): N 125.700 125.700 121.230 4.470
RESID 10 (L): HA 4.420 4.420 4.541 -0.121
RESID 10 (L): CA 55.200 55.200 55.212 -0.012
RESID 10 (L): CB 42.300 42.300 41.597 0.702
RESID 10 (L): H 8.230 8.230 8.481 -0.251
RESID 11 (E): N 120.600 120.600 114.121 6.479
RESID 11 (E): HA 4.470 4.470 3.949 0.521
RESID 11 (E): CA 55.500 55.500 56.292 -0.792
RESID 11 (E): CB 28.900 28.900 28.216 0.683
RESID 11 (E): H 8.250 8.250 7.985 0.265
RESID 12 (Q): N 121.600 121.600 120.505 1.095
RESID 12 (Q): HA 4.350 4.350 4.302 0.048
RESID 12 (Q): CA 56.600 56.600 57.393 -0.793
RESID 12 (Q): CB 29.200 29.200 28.674 0.526
RESID 12 (Q): H 8.460 8.460 8.013 0.447
RESID 13 (G): N 110.700 110.700 105.070 5.630
RESID 13 (G): CA 45.700 45.700 45.352 0.347
RESID 13 (G): H 8.660 8.660 8.486 0.174
RESID 14 (E): N 118.900 118.900 115.321 3.579
RESID 14 (E): HA 4.530 4.530 4.282 0.248
RESID 14 (E): CA 55.600 55.600 56.488 -0.888
RESID 14 (E): CB 29.700 29.700 29.995 -0.295
RESID 14 (E): H 8.230 8.230 8.226 0.004
RESID 15 (D): N 118.400 118.400 119.896 -1.496
RESID 15 (D): HA 4.990 4.990 4.545 0.445
RESID 15 (D): CA 53.500 53.500 57.233 -3.732
RESID 15 (D): CB 39.700 39.700 42.403 -2.703
RESID 15 (D): H 8.330 8.330 8.448 -0.118
RESID 16 (C): HA 4.340 4.340 4.385 -0.045
RESID 16 (C): H 8.510 8.510 7.823 0.687
RESID 17 (D): N 116.700 116.700 123.751 -7.051
RESID 17 (D): HA 4.740 4.740 4.295 0.445
RESID 17 (D): CA 53.100 53.100 55.354 -2.254
RESID 17 (D): CB 38.600 38.600 39.319 -0.719
RESID 17 (D): H 8.180 8.180 8.693 -0.513
RESID 18 (C): HA 4.730 4.730 3.994 0.736
RESID 18 (C): CB 41.900 41.900 26.930 14.970
RESID 19 (G): H 8.220 8.220 8.732 -0.512
RESID 20 (S): HA 4.920 4.920 4.435 0.485
RESID 20 (S): CA 55.700 55.700 57.906 -2.206
RESID 20 (S): CB 63.500 63.500 62.886 0.614
RESID 20 (S): H 7.830 7.830 8.451 -0.621
RESID 21 (P): HA 4.240 4.240 4.158 0.082
RESID 21 (P): CA 63.400 63.400 65.329 -1.929
RESID 21 (P): CB 31.800 31.800 31.341 0.459
RESID 22 (A): N 119.900 119.900 118.466 1.434
RESID 22 (A): HA 4.220 4.220 4.072 0.148
RESID 22 (A): CA 54.200 54.200 53.831 0.369
RESID 22 (A): CB 18.500 18.500 18.637 -0.137
RESID 22 (A): H 8.180 8.180 8.373 -0.193
RESID 23 (N): N 116.300 116.300 111.147 5.153
RESID 23 (N): HA 4.670 4.670 4.936 -0.266
RESID 23 (N): CA 53.200 53.200 52.206 0.994
RESID 23 (N): CB 39.300 39.300 40.543 -1.243
RESID 23 (N): H 7.960 7.960 8.027 -0.067
RESID 24 (C): HA 4.720 4.720 4.296 0.424
RESID 24 (C): H 8.510 8.510 7.409 1.101
RESID 25 (Q): HA 4.460 4.460 3.979 0.481
RESID 25 (Q): H 8.320 8.320 8.432 -0.112
RESID 26 (D): HA 4.740 4.740 4.623 0.117
RESID 26 (D): H 8.580 8.580 8.583 -0.003
RESID 27 (R): HA 4.680 4.680 4.399 0.281
RESID 27 (R): CA 54.700 54.700 57.604 -2.904
RESID 27 (R): H 8.550 8.550 8.047 0.503
RESID 28 (C): HA 4.120 4.120 4.757 -0.637
RESID 28 (C): CA 54.400 54.400 57.947 -3.547
RESID 28 (C): CB 19.000 19.000 26.290 -7.290
RESID 28 (C): H 8.910 8.910 8.448 0.462
RESID 29 (C): N 113.300 113.300 119.762 -6.462
RESID 29 (C): HA 5.010 5.010 4.823 0.187
RESID 29 (C): CA 54.300 54.300 56.455 -2.155
RESID 29 (C): H 7.730 7.730 7.688 0.042
RESID 30 (N): HA 4.730 4.730 5.026 -0.296
RESID 30 (N): CB 38.700 38.700 40.092 -1.392
RESID 30 (N): H 8.870 8.870 8.886 -0.016
RESID 31 (A): N 129.400 129.400 126.071 3.329
RESID 31 (A): HA 4.120 4.120 4.247 -0.127
RESID 31 (A): CA 54.400 54.400 54.757 -0.357
RESID 31 (A): CB 19.000 19.000 19.255 -0.255
RESID 31 (A): H 8.890 8.890 8.387 0.503
RESID 32 (A): N 116.400 116.400 118.255 -1.855
RESID 32 (A): HA 4.340 4.340 4.303 0.037
RESID 32 (A): CA 53.800 53.800 53.328 0.472
RESID 32 (A): CB 19.100 19.100 18.828 0.272
RESID 32 (A): H 8.250 8.250 8.398 -0.148
RESID 33 (T): N 104.300 104.300 109.576 -5.276
RESID 33 (T): HA 4.430 4.430 4.410 0.020
RESID 33 (T): CA 60.500 60.500 60.590 -0.090
RESID 33 (T): CB 70.600 70.600 69.801 0.799
RESID 33 (T): H 7.320 7.320 7.375 -0.055
RESID 34 (C): N 123.400 123.400 121.256 2.144
RESID 34 (C): HA 4.170 4.170 4.195 -0.025
RESID 34 (C): CA 56.500 56.500 60.008 -3.507
RESID 34 (C): H 8.710 8.710 8.230 0.480
RESID 35 (K): N 116.900 116.900 118.371 -1.471
RESID 35 (K): HA 4.960 4.960 4.932 0.028
RESID 35 (K): CA 53.900 53.900 54.901 -1.000
RESID 35 (K): CB 35.900 35.900 36.209 -0.309
RESID 35 (K): H 7.450 7.450 7.721 -0.271
RESID 36 (L): N 119.300 119.300 117.765 1.535
RESID 36 (L): HA 4.800 4.800 4.760 0.040
RESID 36 (L): CB 42.400 42.400 42.759 -0.359
RESID 36 (L): H 8.290 8.290 8.399 -0.109
RESID 37 (T): HA 4.340 4.340 4.509 -0.169
RESID 37 (T): CA 60.200 60.200 60.570 -0.370
RESID 37 (T): CB 67.700 67.700 68.621 -0.921
RESID 37 (T): H 8.380 8.380 7.976 0.404
RESID 38 (P): HA 4.380 4.380 4.250 0.130
RESID 38 (P): CA 64.800 64.800 64.615 0.185
RESID 38 (P): CB 31.500 31.500 31.462 0.038
RESID 39 (G): N 113.300 113.300 111.568 1.732
RESID 39 (G): CA 45.100 45.100 45.049 0.051
RESID 39 (G): H 8.830 8.830 8.495 0.335
RESID 40 (S): N 116.700 116.700 117.552 -0.852
RESID 40 (S): HA 4.610 4.610 4.419 0.191
RESID 40 (S): CA 58.800 58.800 59.185 -0.385
RESID 40 (S): CB 63.800 63.800 63.547 0.253
RESID 40 (S): H 8.280 8.280 7.691 0.589
RESID 41 (Q): N 120.600 120.600 125.540 -4.940
RESID 41 (Q): HA 4.110 4.110 4.113 -0.003
RESID 41 (Q): CA 55.200 55.200 57.725 -2.525
RESID 41 (Q): CB 31.100 31.100 29.290 1.810
RESID 41 (Q): H 9.190 9.190 7.973 1.217
RESID 42 (C): N 113.200 113.200 113.896 -0.696
RESID 42 (C): HA 4.630 4.630 4.543 0.087
RESID 42 (C): CA 53.700 53.700 56.474 -2.774
RESID 42 (C): CB 45.500 45.500 30.472 15.028
RESID 42 (C): H 7.710 7.710 7.517 0.193
RESID 43 (N): N 114.200 114.200 118.913 -4.713
RESID 43 (N): HA 4.940 4.940 4.590 0.350
RESID 43 (N): CA 53.000 53.000 54.681 -1.681
RESID 43 (N): CB 39.300 39.300 39.140 0.160
RESID 43 (N): H 8.870 8.870 8.718 0.152
RESID 44 (Y): N 118.400 118.400 112.904 5.496
RESID 44 (Y): HA 4.850 4.850 4.590 0.260
RESID 44 (Y): CA 55.300 55.300 57.452 -2.152
RESID 44 (Y): CB 40.700 40.700 39.660 1.040
RESID 44 (Y): H 7.840 7.840 7.124 0.716
RESID 45 (G): N 110.600 110.600 107.572 3.028
RESID 45 (G): CA 44.000 44.000 44.894 -0.894
RESID 45 (G): H 7.960 7.960 7.943 0.017
RESID 46 (E): N 120.700 120.700 119.483 1.217
RESID 46 (E): HA 4.280 4.280 4.060 0.220
RESID 46 (E): CA 58.500 58.500 60.239 -1.739
RESID 46 (E): CB 29.300 29.300 29.920 -0.620
RESID 46 (E): H 9.160 9.160 8.648 0.512
RESID 47 (C): N 112.400 112.400 115.665 -3.265
RESID 47 (C): HA 4.850 4.850 4.546 0.304
RESID 47 (C): CA 57.100 57.100 59.901 -2.801
RESID 47 (C): CB 41.200 41.200 27.039 14.161
RESID 47 (C): H 8.510 8.510 7.552 0.958
RESID 48 (C): N 123.200 123.200 121.002 2.198
RESID 48 (C): HA 5.160 5.160 4.677 0.483
RESID 48 (C): CA 54.700 54.700 61.031 -6.331
RESID 48 (C): CB 45.700 45.700 27.259 18.441
RESID 48 (C): H 7.810 7.810 8.182 -0.372
RESID 49 (D): N 127.400 127.400 126.899 0.501
RESID 49 (D): HA 4.890 4.890 5.010 -0.120
RESID 49 (D): CA 53.500 53.500 53.857 -0.357
RESID 49 (D): CB 42.400 42.400 43.433 -1.033
RESID 49 (D): H 9.670 9.670 8.713 0.957
RESID 50 (Q): N 127.000 127.000 120.792 6.208
RESID 50 (Q): HA 3.940 3.940 3.871 0.069
RESID 50 (Q): CA 56.800 56.800 58.996 -2.196
RESID 50 (Q): CB 26.500 26.500 27.572 -1.072
RESID 50 (Q): H 9.450 9.450 8.906 0.544
RESID 51 (C): N 106.100 106.100 117.142 -11.042
RESID 51 (C): HA 4.760 4.760 4.788 -0.028
RESID 51 (C): CB 43.200 43.200 28.157 15.043
RESID 51 (C): H 8.700 8.700 8.262 0.438
RESID 52 (R): N 121.000 121.000 119.013 1.987
RESID 52 (R): HA 4.690 4.690 4.422 0.268
RESID 52 (R): CA 55.400 55.400 54.921 0.479
RESID 52 (R): CB 33.100 33.100 33.813 -0.713
RESID 52 (R): H 7.960 7.960 7.675 0.285
RESID 53 (F): N 120.300 120.300 120.542 -0.242
RESID 53 (F): HA 5.050 5.050 4.853 0.197
RESID 53 (F): CA 56.100 56.100 57.250 -1.150
RESID 53 (F): CB 38.200 38.200 39.431 -1.230
RESID 53 (F): H 8.400 8.400 8.417 -0.017
RESID 54 (K): N 123.300 123.300 124.281 -0.981
RESID 54 (K): HA 4.250 4.250 4.227 0.023
RESID 54 (K): CA 57.500 57.500 56.359 1.141
RESID 54 (K): CB 34.300 34.300 32.342 1.958
RESID 54 (K): H 8.540 8.540 8.761 -0.221
RESID 55 (K): N 119.400 119.400 125.691 -6.291
RESID 55 (K): HA 4.110 4.110 4.027 0.083
RESID 55 (K): CA 56.500 56.500 56.975 -0.475
RESID 55 (K): CB 33.400 33.400 33.222 0.178
RESID 55 (K): H 8.440 8.440 8.218 0.222
RESID 56 (A): N 126.700 126.700 127.225 -0.525
RESID 56 (A): HA 3.920 3.920 4.061 -0.141
RESID 56 (A): CA 52.900 52.900 53.676 -0.776
RESID 56 (A): CB 18.100 18.100 18.300 -0.200
RESID 56 (A): H 8.930 8.930 8.528 0.402
RESID 57 (G): N 109.300 109.300 111.917 -2.617
RESID 57 (G): CA 45.100 45.100 44.798 0.302
RESID 57 (G): H 8.460 8.460 8.452 0.008
RESID 58 (T): N 117.200 117.200 119.604 -2.404
RESID 58 (T): HA 4.260 4.260 4.430 -0.170
RESID 58 (T): CA 63.300 63.300 63.404 -0.104
RESID 58 (T): CB 69.600 69.600 69.483 0.117
RESID 58 (T): H 7.660 7.660 7.755 -0.095
RESID 59 (V): N 130.400 130.400 127.907 2.493
RESID 59 (V): HA 3.900 3.900 4.145 -0.245
RESID 59 (V): CA 64.400 64.400 62.290 2.110
RESID 59 (V): CB 31.900 31.900 31.808 0.092
RESID 59 (V): H 9.190 9.190 8.858 0.332
RESID 60 (C): N 121.800 121.800 126.600 -4.800
RESID 60 (C): HA 5.050 5.050 4.621 0.429
RESID 60 (C): CA 54.400 54.400 58.515 -4.115
RESID 60 (C): CB 43.000 43.000 27.743 15.257
RESID 60 (C): H 9.130 9.130 8.562 0.568
RESID 61 (R): N 124.100 124.100 118.596 5.504
RESID 61 (R): HA 4.360 4.360 4.634 -0.274
RESID 61 (R): CA 56.800 56.800 55.269 1.531
RESID 61 (R): CB 32.800 32.800 34.317 -1.517
RESID 61 (R): H 7.580 7.580 7.560 0.020
RESID 62 (I): N 126.200 126.200 116.568 9.632
RESID 62 (I): HA 4.090 4.090 4.541 -0.451
RESID 62 (I): CA 60.300 60.300 61.459 -1.159
RESID 62 (I): CB 38.700 38.700 40.740 -2.041
RESID 62 (I): H 8.490 8.490 8.530 -0.040
RESID 63 (A): N 129.400 129.400 132.313 -2.913
RESID 63 (A): HA 4.310 4.310 4.439 -0.129
RESID 63 (A): CA 51.900 51.900 54.202 -2.301
RESID 63 (A): CB 20.600 20.600 19.057 1.543
RESID 63 (A): H 8.100 8.100 8.607 -0.507
RESID 64 (R): N 120.500 120.500 120.454 0.046
RESID 64 (R): HA 4.290 4.290 4.479 -0.189
RESID 64 (R): CA 56.200 56.200 56.031 0.170
RESID 64 (R): CB 30.500 30.500 30.801 -0.301
RESID 64 (R): H 8.140 8.140 8.730 -0.590
RESID 65 (G): N 110.500 110.500 112.196 -1.696
RESID 65 (G): CA 45.100 45.100 44.575 0.524
RESID 65 (G): H 8.040 8.040 8.332 -0.292
RESID 66 (D): N 120.700 120.700 118.888 1.812
RESID 66 (D): HA 4.610 4.610 4.450 0.160
RESID 66 (D): CA 53.300 53.300 53.722 -0.422
RESID 66 (D): CB 37.600 37.600 40.183 -2.583
RESID 66 (D): H 8.380 8.380 7.139 1.241
RESID 67 (W): N 120.100 120.100 123.074 -2.974
RESID 67 (W): HA 4.760 4.760 5.064 -0.304
RESID 67 (W): CA 57.200 57.200 57.875 -0.675
RESID 67 (W): CB 29.100 29.100 29.530 -0.430
RESID 67 (W): H 7.950 7.950 7.580 0.370
RESID 68 (N): N 118.400 118.400 116.683 1.717
RESID 68 (N): HA 4.790 4.790 4.984 -0.194
RESID 68 (N): CA 52.800 52.800 53.650 -0.850
RESID 68 (N): CB 39.300 39.300 40.529 -1.230
RESID 68 (N): H 8.180 8.180 8.853 -0.673
RESID 69 (D): N 118.500 118.500 118.407 0.093
RESID 69 (D): HA 4.620 4.620 4.497 0.123
RESID 69 (D): CA 53.200 53.200 56.166 -2.966
RESID 69 (D): CB 38.000 38.000 41.187 -3.187
RESID 69 (D): H 8.130 8.130 8.412 -0.282
RESID 70 (D): N 120.500 120.500 120.918 -0.418
RESID 70 (D): HA 5.100 5.100 5.319 -0.219
RESID 70 (D): CA 52.500 52.500 52.897 -0.397
RESID 70 (D): CB 42.600 42.600 42.920 -0.320
RESID 70 (D): H 8.140 8.140 8.096 0.044
RESID 71 (Y): N 118.900 118.900 123.784 -4.884
RESID 71 (Y): HA 5.210 5.210 5.223 -0.013
RESID 71 (Y): CA 56.300 56.300 56.780 -0.480
RESID 71 (Y): CB 42.200 42.200 42.642 -0.442
RESID 71 (Y): H 8.450 8.450 8.349 0.101
RESID 72 (C): N 119.800 119.800 122.033 -2.233
RESID 72 (C): HA 4.900 4.900 4.533 0.367
RESID 72 (C): CA 53.400 53.400 59.105 -5.705
RESID 72 (C): CB 37.200 37.200 29.196 8.004
RESID 72 (C): H 9.330 9.330 8.774 0.556
RESID 73 (T): N 112.700 112.700 114.641 -1.941
RESID 73 (T): HA 4.430 4.430 4.454 -0.024
RESID 73 (T): CA 62.300 62.300 61.136 1.164
RESID 73 (T): CB 71.300 71.300 69.672 1.628
RESID 73 (T): H 9.980 9.980 8.745 1.235
RESID 74 (G): N 111.500 111.500 110.754 0.746
RESID 74 (G): CA 45.300 45.300 46.582 -1.282
RESID 74 (G): H 8.580 8.580 7.757 0.823
RESID 75 (K): N 115.900 115.900 116.927 -1.027
RESID 75 (K): HA 4.140 4.140 4.579 -0.439
RESID 75 (K): CA 54.800 54.800 55.531 -0.731
RESID 75 (K): CB 34.200 34.200 34.364 -0.164
RESID 75 (K): H 7.900 7.900 7.559 0.341
RESID 76 (S): N 111.000 111.000 112.932 -1.932
RESID 76 (S): HA 4.160 4.160 3.937 0.223
RESID 76 (S): CA 61.400 61.400 56.378 5.022
RESID 76 (S): CB 64.300 64.300 63.673 0.627
RESID 76 (S): H 6.520 6.520 7.056 -0.536
RESID 77 (S): N 117.100 117.100 114.852 2.248
RESID 77 (S): HA 4.220 4.220 4.473 -0.253
RESID 77 (S): CA 59.800 59.800 59.280 0.520
RESID 77 (S): CB 64.400 64.400 63.612 0.788
RESID 77 (S): H 9.030 9.030 8.330 0.700
RESID 78 (D): N 122.100 122.100 121.630 0.470
RESID 78 (D): HA 4.930 4.930 4.801 0.129
RESID 78 (D): CA 52.400 52.400 54.082 -1.682
RESID 78 (D): CB 40.800 40.800 44.114 -3.314
RESID 78 (D): H 8.340 8.340 7.615 0.725
RESID 79 (C): N 122.200 122.200 121.623 0.577
RESID 79 (C): HA 5.320 5.320 4.824 0.496
RESID 79 (C): CA 52.000 52.000 55.732 -3.732
RESID 79 (C): CB 39.300 39.300 28.477 10.823
RESID 79 (C): H 8.960 8.960 8.670 0.290
RESID 80 (P): HA 4.410 4.410 4.569 -0.159
RESID 80 (P): CA 63.500 63.500 63.136 0.364
RESID 80 (P): CB 32.400 32.400 32.262 0.138
RESID 81 (W): N 120.500 120.500 121.038 -0.538
RESID 81 (W): HA 4.550 4.550 4.663 -0.113
RESID 81 (W): CA 56.400 56.400 53.990 2.410
RESID 81 (W): CB 29.500 29.500 28.414 1.086
RESID 81 (W): H 8.400 8.400 8.400 0.000
RESID 82 (N): N 120.400 120.400 115.993 4.407
RESID 82 (N): HA 4.750 4.750 4.432 0.318
RESID 82 (N): CA 53.100 53.100 53.860 -0.760
RESID 82 (N): CB 39.000 39.000 36.605 2.395
RESID 82 (N): H 8.040 8.040 8.447 -0.407
N HA C CA CB H
RESID 3 (P): ----- 0.008 ----- 0.604 -0.717 -----
RESID 4 (V): -0.732 0.057 ----- 0.137 2.485 -0.027
RESID 5 (C): -5.822 0.269 ----- -5.088 ----- -0.228
RESID 6 (G): -2.913 ----- ----- 1.613 ----- 0.094
RESID 7 (N): 2.959 0.397 ----- -1.041 -0.280 -0.074
RESID 8 (K): -0.891 0.080 ----- -0.232 1.466 -0.191
RESID 9 (I): 16.195 0.225 ----- -1.350 -0.074 0.339
RESID 10 (L): 4.470 -0.121 ----- -0.012 0.702 -0.251
RESID 11 (E): 6.479 0.521 ----- -0.792 0.683 0.265
RESID 12 (Q): 1.095 0.048 ----- -0.793 0.526 0.447
RESID 13 (G): 5.630 ----- ----- 0.347 ----- 0.174
RESID 14 (E): 3.579 0.248 ----- -0.888 -0.295 0.004
RESID 15 (D): -1.496 0.445 ----- -3.732 -2.703 -0.118
RESID 16 (C): ----- -0.045 ----- ----- ----- 0.687
RESID 17 (D): -7.051 0.445 ----- -2.254 -0.719 -0.513
RESID 18 (C): ----- 0.736 ----- ----- 14.970 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.512
RESID 20 (S): ----- 0.485 ----- -2.206 0.614 -0.621
RESID 21 (P): ----- 0.082 ----- -1.929 0.459 -----
RESID 22 (A): 1.434 0.148 ----- 0.369 -0.137 -0.193
RESID 23 (N): 5.153 -0.266 ----- 0.994 -1.243 -0.067
RESID 24 (C): ----- 0.424 ----- ----- ----- 1.101
RESID 25 (Q): ----- 0.481 ----- ----- ----- -0.112
RESID 26 (D): ----- 0.117 ----- ----- ----- -0.003
RESID 27 (R): ----- 0.281 ----- -2.904 ----- 0.503
RESID 28 (C): ----- -0.637 ----- -3.547 -7.290 0.462
RESID 29 (C): -6.462 0.187 ----- -2.155 ----- 0.042
RESID 30 (N): ----- -0.296 ----- ----- -1.392 -0.016
RESID 31 (A): 3.329 -0.127 ----- -0.357 -0.255 0.503
RESID 32 (A): -1.855 0.037 ----- 0.472 0.272 -0.148
RESID 33 (T): -5.276 0.020 ----- -0.090 0.799 -0.055
RESID 34 (C): 2.144 -0.025 ----- -3.507 ----- 0.480
RESID 35 (K): -1.471 0.028 ----- -1.000 -0.309 -0.271
RESID 36 (L): 1.535 0.040 ----- ----- -0.359 -0.109
RESID 37 (T): ----- -0.169 ----- -0.370 -0.921 0.404
RESID 38 (P): ----- 0.130 ----- 0.185 0.038 -----
RESID 39 (G): 1.732 ----- ----- 0.051 ----- 0.335
RESID 40 (S): -0.852 0.191 ----- -0.385 0.253 0.589
RESID 41 (Q): -4.940 -0.003 ----- -2.525 1.810 1.217
RESID 42 (C): -0.696 0.087 ----- -2.774 15.028 0.193
RESID 43 (N): -4.713 0.350 ----- -1.681 0.160 0.152
RESID 44 (Y): 5.496 0.260 ----- -2.152 1.040 0.716
RESID 45 (G): 3.028 ----- ----- -0.894 ----- 0.017
RESID 46 (E): 1.217 0.220 ----- -1.739 -0.620 0.512
RESID 47 (C): -3.265 0.304 ----- -2.801 14.161 0.958
RESID 48 (C): 2.198 0.483 ----- -6.331 18.441 -0.372
RESID 49 (D): 0.501 -0.120 ----- -0.357 -1.033 0.957
RESID 50 (Q): 6.208 0.069 ----- -2.196 -1.072 0.544
RESID 51 (C): -11.042 -0.028 ----- ----- 15.043 0.438
RESID 52 (R): 1.987 0.268 ----- 0.479 -0.713 0.285
RESID 53 (F): -0.242 0.197 ----- -1.150 -1.230 -0.017
RESID 54 (K): -0.981 0.023 ----- 1.141 1.958 -0.221
RESID 55 (K): -6.291 0.083 ----- -0.475 0.178 0.222
RESID 56 (A): -0.525 -0.141 ----- -0.776 -0.200 0.402
RESID 57 (G): -2.617 ----- ----- 0.302 ----- 0.008
RESID 58 (T): -2.404 -0.170 ----- -0.104 0.117 -0.095
RESID 59 (V): 2.493 -0.245 ----- 2.110 0.092 0.332
RESID 60 (C): -4.800 0.429 ----- -4.115 15.257 0.568
RESID 61 (R): 5.504 -0.274 ----- 1.531 -1.517 0.020
RESID 62 (I): 9.632 -0.451 ----- -1.159 -2.041 -0.040
RESID 63 (A): -2.913 -0.129 ----- -2.301 1.543 -0.507
RESID 64 (R): 0.046 -0.189 ----- 0.170 -0.301 -0.590
RESID 65 (G): -1.696 ----- ----- 0.524 ----- -0.292
RESID 66 (D): 1.812 0.160 ----- -0.422 -2.583 1.241
RESID 67 (W): -2.974 -0.304 ----- -0.675 -0.430 0.370
RESID 68 (N): 1.717 -0.194 ----- -0.850 -1.230 -0.673
RESID 69 (D): 0.093 0.123 ----- -2.966 -3.187 -0.282
RESID 70 (D): -0.418 -0.219 ----- -0.397 -0.320 0.044
RESID 71 (Y): -4.884 -0.013 ----- -0.480 -0.442 0.101
RESID 72 (C): -2.233 0.367 ----- -5.705 8.004 0.556
RESID 73 (T): -1.941 -0.024 ----- 1.164 1.628 1.235
RESID 74 (G): 0.746 ----- ----- -1.282 ----- 0.823
RESID 75 (K): -1.027 -0.439 ----- -0.731 -0.164 0.341
RESID 76 (S): -1.932 0.223 ----- 5.022 0.627 -0.536
RESID 77 (S): 2.248 -0.253 ----- 0.520 0.788 0.700
RESID 78 (D): 0.470 0.129 ----- -1.682 -3.314 0.725
RESID 79 (C): 0.577 0.496 ----- -3.732 10.823 0.290
RESID 80 (P): ----- -0.159 ----- 0.364 0.138 -----
RESID 81 (W): -0.538 -0.113 ----- 2.410 1.086 0.000
RESID 82 (N): 4.407 0.318 ----- -0.760 2.395 -0.407
DATA CS_STAT_INFO N RMS: 4.231 ppm Count: 65 Average Difference: -0.126 +/- 4.262 ppm
DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 89 Average Difference: -0.125 +/- 0.291 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 2.077 ppm Count: 72 Average Difference: 0.938 +/- 1.866 ppm
DATA CS_STAT_INFO CB RMS: 5.221 ppm Count: 65 Average Difference: -1.466 +/- 5.050 ppm
DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 75 Average Difference: -0.171 +/- 0.456 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.893 -0.073
RESID 2 (P): CA 61.900 61.900 61.821 0.079
RESID 2 (P): CB 30.700 30.700 31.647 -0.947
RESID 3 (P): HA 4.540 4.540 4.401 0.139
RESID 3 (P): CA 62.900 62.900 62.461 0.439
RESID 3 (P): CB 32.100 32.100 32.600 -0.500
RESID 4 (V): N 121.900 121.900 125.150 -3.250
RESID 4 (V): HA 4.200 4.200 4.102 0.098
RESID 4 (V): CA 62.300 62.300 62.317 -0.017
RESID 4 (V): CB 32.800 32.800 31.283 1.517
RESID 4 (V): H 8.330 8.330 8.427 -0.097
RESID 5 (C): N 120.900 120.900 127.465 -6.565
RESID 5 (C): HA 4.700 4.700 4.351 0.349
RESID 5 (C): CA 53.600 53.600 59.104 -5.504
RESID 5 (C): H 8.500 8.500 8.602 -0.102
RESID 6 (G): N 110.200 110.200 113.808 -3.608
RESID 6 (G): CA 46.300 46.300 44.691 1.609
RESID 6 (G): H 8.490 8.490 8.422 0.068
RESID 7 (N): N 120.100 120.100 116.847 3.253
RESID 7 (N): HA 4.730 4.730 4.326 0.404
RESID 7 (N): CA 53.200 53.200 54.255 -1.055
RESID 7 (N): CB 38.700 38.700 39.241 -0.541
RESID 7 (N): H 8.320 8.320 8.190 0.130
RESID 8 (K): N 121.300 121.300 124.410 -3.110
RESID 8 (K): HA 4.340 4.340 4.185 0.155
RESID 8 (K): CA 56.600 56.600 56.941 -0.341
RESID 8 (K): CB 32.900 32.900 31.573 1.327
RESID 8 (K): H 8.260 8.260 8.465 -0.205
RESID 9 (I): N 136.600 136.600 122.952 13.648
RESID 9 (I): HA 4.140 4.140 3.991 0.149
RESID 9 (I): CA 61.300 61.300 62.708 -1.408
RESID 9 (I): CB 38.200 38.200 37.910 0.290
RESID 9 (I): H 8.150 8.150 8.172 -0.022
RESID 10 (L): N 125.700 125.700 123.285 2.415
RESID 10 (L): HA 4.420 4.420 4.475 -0.055
RESID 10 (L): CA 55.200 55.200 55.390 -0.190
RESID 10 (L): CB 42.300 42.300 41.168 1.132
RESID 10 (L): H 8.230 8.230 8.660 -0.430
RESID 11 (E): N 120.600 120.600 115.543 5.057
RESID 11 (E): HA 4.470 4.470 4.124 0.346
RESID 11 (E): CA 55.500 55.500 56.477 -0.978
RESID 11 (E): CB 28.900 28.900 29.177 -0.277
RESID 11 (E): H 8.250 8.250 8.132 0.118
RESID 12 (Q): N 121.600 121.600 119.169 2.431
RESID 12 (Q): HA 4.350 4.350 4.582 -0.232
RESID 12 (Q): CA 56.600 56.600 56.039 0.561
RESID 12 (Q): CB 29.200 29.200 29.964 -0.764
RESID 12 (Q): H 8.460 8.460 7.802 0.658
RESID 13 (G): N 110.700 110.700 107.166 3.534
RESID 13 (G): CA 45.700 45.700 45.511 0.188
RESID 13 (G): H 8.660 8.660 8.714 -0.054
RESID 14 (E): N 118.900 118.900 115.554 3.346
RESID 14 (E): HA 4.530 4.530 4.239 0.290
RESID 14 (E): CA 55.600 55.600 56.866 -1.266
RESID 14 (E): CB 29.700 29.700 29.917 -0.217
RESID 14 (E): H 8.230 8.230 8.343 -0.113
RESID 15 (D): N 118.400 118.400 119.942 -1.542
RESID 15 (D): HA 4.990 4.990 4.541 0.449
RESID 15 (D): CA 53.500 53.500 56.841 -3.341
RESID 15 (D): CB 39.700 39.700 41.697 -1.997
RESID 15 (D): H 8.330 8.330 8.508 -0.178
RESID 16 (C): HA 4.340 4.340 4.466 -0.126
RESID 16 (C): H 8.510 8.510 7.665 0.845
RESID 17 (D): N 116.700 116.700 118.507 -1.807
RESID 17 (D): HA 4.740 4.740 4.134 0.606
RESID 17 (D): CA 53.100 53.100 55.228 -2.128
RESID 17 (D): CB 38.600 38.600 38.346 0.254
RESID 17 (D): H 8.180 8.180 8.810 -0.630
RESID 18 (C): HA 4.730 4.730 3.956 0.774
RESID 18 (C): CB 41.900 41.900 26.460 15.440
RESID 19 (G): H 8.220 8.220 8.800 -0.580
RESID 20 (S): HA 4.920 4.920 4.405 0.515
RESID 20 (S): CA 55.700 55.700 57.476 -1.776
RESID 20 (S): CB 63.500 63.500 63.046 0.454
RESID 20 (S): H 7.830 7.830 8.497 -0.667
RESID 21 (P): HA 4.240 4.240 4.203 0.037
RESID 21 (P): CA 63.400 63.400 64.945 -1.545
RESID 21 (P): CB 31.800 31.800 31.428 0.372
RESID 22 (A): N 119.900 119.900 118.219 1.681
RESID 22 (A): HA 4.220 4.220 4.099 0.121
RESID 22 (A): CA 54.200 54.200 54.032 0.168
RESID 22 (A): CB 18.500 18.500 18.675 -0.175
RESID 22 (A): H 8.180 8.180 8.263 -0.083
RESID 23 (N): N 116.300 116.300 112.590 3.710
RESID 23 (N): HA 4.670 4.670 4.877 -0.207
RESID 23 (N): CA 53.200 53.200 52.685 0.515
RESID 23 (N): CB 39.300 39.300 40.015 -0.715
RESID 23 (N): H 7.960 7.960 8.136 -0.176
RESID 24 (C): HA 4.720 4.720 4.164 0.556
RESID 24 (C): H 8.510 8.510 7.611 0.899
RESID 25 (Q): HA 4.460 4.460 3.967 0.493
RESID 25 (Q): H 8.320 8.320 8.382 -0.062
RESID 26 (D): HA 4.740 4.740 4.629 0.111
RESID 26 (D): H 8.580 8.580 8.276 0.304
RESID 27 (R): HA 4.680 4.680 4.383 0.297
RESID 27 (R): CA 54.700 54.700 57.425 -2.725
RESID 27 (R): H 8.550 8.550 7.805 0.745
RESID 28 (C): HA 4.120 4.120 4.719 -0.599
RESID 28 (C): CA 54.400 54.400 57.968 -3.568
RESID 28 (C): CB 19.000 19.000 26.180 -7.180
RESID 28 (C): H 8.910 8.910 8.377 0.533
RESID 29 (C): N 113.300 113.300 119.670 -6.370
RESID 29 (C): HA 5.010 5.010 4.826 0.184
RESID 29 (C): CA 54.300 54.300 56.515 -2.215
RESID 29 (C): H 7.730 7.730 7.701 0.029
RESID 30 (N): HA 4.730 4.730 5.033 -0.303
RESID 30 (N): CB 38.700 38.700 40.074 -1.374
RESID 30 (N): H 8.870 8.870 8.951 -0.081
RESID 31 (A): N 129.400 129.400 126.150 3.250
RESID 31 (A): HA 4.120 4.120 4.327 -0.207
RESID 31 (A): CA 54.400 54.400 54.738 -0.338
RESID 31 (A): CB 19.000 19.000 19.233 -0.233
RESID 31 (A): H 8.890 8.890 8.414 0.476
RESID 32 (A): N 116.400 116.400 118.420 -2.020
RESID 32 (A): HA 4.340 4.340 4.334 0.006
RESID 32 (A): CA 53.800 53.800 53.832 -0.032
RESID 32 (A): CB 19.100 19.100 18.468 0.631
RESID 32 (A): H 8.250 8.250 8.316 -0.066
RESID 33 (T): N 104.300 104.300 110.195 -5.895
RESID 33 (T): HA 4.430 4.430 4.415 0.015
RESID 33 (T): CA 60.500 60.500 60.580 -0.080
RESID 33 (T): CB 70.600 70.600 69.605 0.995
RESID 33 (T): H 7.320 7.320 7.435 -0.115
RESID 34 (C): N 123.400 123.400 121.171 2.229
RESID 34 (C): HA 4.170 4.170 4.300 -0.130
RESID 34 (C): CA 56.500 56.500 60.022 -3.522
RESID 34 (C): H 8.710 8.710 8.077 0.633
RESID 35 (K): N 116.900 116.900 116.973 -0.073
RESID 35 (K): HA 4.960 4.960 4.794 0.166
RESID 35 (K): CA 53.900 53.900 55.414 -1.514
RESID 35 (K): CB 35.900 35.900 35.961 -0.061
RESID 35 (K): H 7.450 7.450 7.955 -0.505
RESID 36 (L): N 119.300 119.300 117.205 2.095
RESID 36 (L): HA 4.800 4.800 4.576 0.224
RESID 36 (L): CB 42.400 42.400 42.665 -0.265
RESID 36 (L): H 8.290 8.290 8.454 -0.164
RESID 37 (T): HA 4.340 4.340 4.779 -0.439
RESID 37 (T): CA 60.200 60.200 59.093 1.107
RESID 37 (T): CB 67.700 67.700 68.577 -0.877
RESID 37 (T): H 8.380 8.380 8.079 0.301
RESID 38 (P): HA 4.380 4.380 4.158 0.222
RESID 38 (P): CA 64.800 64.800 63.927 0.873
RESID 38 (P): CB 31.500 31.500 31.553 -0.053
RESID 39 (G): N 113.300 113.300 113.479 -0.179
RESID 39 (G): CA 45.100 45.100 44.727 0.373
RESID 39 (G): H 8.830 8.830 8.371 0.459
RESID 40 (S): N 116.700 116.700 117.287 -0.587
RESID 40 (S): HA 4.610 4.610 4.518 0.092
RESID 40 (S): CA 58.800 58.800 59.115 -0.315
RESID 40 (S): CB 63.800 63.800 63.617 0.183
RESID 40 (S): H 8.280 8.280 7.835 0.445
RESID 41 (Q): N 120.600 120.600 124.652 -4.052
RESID 41 (Q): HA 4.110 4.110 4.097 0.013
RESID 41 (Q): CA 55.200 55.200 57.452 -2.252
RESID 41 (Q): CB 31.100 31.100 29.541 1.559
RESID 41 (Q): H 9.190 9.190 8.235 0.955
RESID 42 (C): N 113.200 113.200 113.652 -0.452
RESID 42 (C): HA 4.630 4.630 4.647 -0.017
RESID 42 (C): CA 53.700 53.700 55.930 -2.230
RESID 42 (C): CB 45.500 45.500 30.611 14.889
RESID 42 (C): H 7.710 7.710 7.692 0.017
RESID 43 (N): N 114.200 114.200 118.531 -4.331
RESID 43 (N): HA 4.940 4.940 4.660 0.280
RESID 43 (N): CA 53.000 53.000 54.535 -1.535
RESID 43 (N): CB 39.300 39.300 39.283 0.017
RESID 43 (N): H 8.870 8.870 8.876 -0.006
RESID 44 (Y): N 118.400 118.400 112.166 6.234
RESID 44 (Y): HA 4.850 4.850 4.569 0.281
RESID 44 (Y): CA 55.300 55.300 57.291 -1.991
RESID 44 (Y): CB 40.700 40.700 39.261 1.439
RESID 44 (Y): H 7.840 7.840 7.085 0.755
RESID 45 (G): N 110.600 110.600 107.819 2.781
RESID 45 (G): CA 44.000 44.000 44.998 -0.998
RESID 45 (G): H 7.960 7.960 7.884 0.076
RESID 46 (E): N 120.700 120.700 119.340 1.360
RESID 46 (E): HA 4.280 4.280 4.128 0.152
RESID 46 (E): CA 58.500 58.500 60.185 -1.685
RESID 46 (E): CB 29.300 29.300 30.066 -0.766
RESID 46 (E): H 9.160 9.160 8.671 0.489
RESID 47 (C): N 112.400 112.400 115.858 -3.458
RESID 47 (C): HA 4.850 4.850 4.678 0.172
RESID 47 (C): CA 57.100 57.100 59.294 -2.194
RESID 47 (C): CB 41.200 41.200 26.651 14.549
RESID 47 (C): H 8.510 8.510 7.496 1.014
RESID 48 (C): N 123.200 123.200 120.557 2.643
RESID 48 (C): HA 5.160 5.160 4.847 0.313
RESID 48 (C): CA 54.700 54.700 60.794 -6.094
RESID 48 (C): CB 45.700 45.700 27.357 18.343
RESID 48 (C): H 7.810 7.810 8.084 -0.274
RESID 49 (D): N 127.400 127.400 126.599 0.801
RESID 49 (D): HA 4.890 4.890 4.960 -0.070
RESID 49 (D): CA 53.500 53.500 53.789 -0.289
RESID 49 (D): CB 42.400 42.400 43.508 -1.108
RESID 49 (D): H 9.670 9.670 8.821 0.849
RESID 50 (Q): N 127.000 127.000 121.584 5.416
RESID 50 (Q): HA 3.940 3.940 3.944 -0.004
RESID 50 (Q): CA 56.800 56.800 59.092 -2.292
RESID 50 (Q): CB 26.500 26.500 28.155 -1.655
RESID 50 (Q): H 9.450 9.450 8.836 0.614
RESID 51 (C): N 106.100 106.100 117.699 -11.599
RESID 51 (C): HA 4.760 4.760 4.806 -0.046
RESID 51 (C): CB 43.200 43.200 28.398 14.802
RESID 51 (C): H 8.700 8.700 8.203 0.497
RESID 52 (R): N 121.000 121.000 118.780 2.220
RESID 52 (R): HA 4.690 4.690 4.421 0.269
RESID 52 (R): CA 55.400 55.400 54.997 0.403
RESID 52 (R): CB 33.100 33.100 34.140 -1.040
RESID 52 (R): H 7.960 7.960 7.735 0.225
RESID 53 (F): N 120.300 120.300 119.567 0.733
RESID 53 (F): HA 5.050 5.050 5.295 -0.245
RESID 53 (F): CA 56.100 56.100 56.119 -0.019
RESID 53 (F): CB 38.200 38.200 39.549 -1.349
RESID 53 (F): H 8.400 8.400 8.396 0.004
RESID 54 (K): N 123.300 123.300 123.592 -0.292
RESID 54 (K): HA 4.250 4.250 4.273 -0.023
RESID 54 (K): CA 57.500 57.500 55.766 1.734
RESID 54 (K): CB 34.300 34.300 31.894 2.406
RESID 54 (K): H 8.540 8.540 8.939 -0.399
RESID 55 (K): N 119.400 119.400 124.911 -5.511
RESID 55 (K): HA 4.110 4.110 3.996 0.114
RESID 55 (K): CA 56.500 56.500 56.905 -0.405
RESID 55 (K): CB 33.400 33.400 32.971 0.429
RESID 55 (K): H 8.440 8.440 8.498 -0.058
RESID 56 (A): N 126.700 126.700 127.315 -0.615
RESID 56 (A): HA 3.920 3.920 4.070 -0.150
RESID 56 (A): CA 52.900 52.900 53.683 -0.783
RESID 56 (A): CB 18.100 18.100 18.201 -0.101
RESID 56 (A): H 8.930 8.930 8.546 0.384
RESID 57 (G): N 109.300 109.300 111.441 -2.141
RESID 57 (G): CA 45.100 45.100 44.787 0.313
RESID 57 (G): H 8.460 8.460 8.449 0.011
RESID 58 (T): N 117.200 117.200 120.271 -3.071
RESID 58 (T): HA 4.260 4.260 4.416 -0.156
RESID 58 (T): CA 63.300 63.300 63.673 -0.373
RESID 58 (T): CB 69.600 69.600 69.402 0.198
RESID 58 (T): H 7.660 7.660 7.779 -0.119
RESID 59 (V): N 130.400 130.400 127.857 2.543
RESID 59 (V): HA 3.900 3.900 4.116 -0.216
RESID 59 (V): CA 64.400 64.400 61.930 2.470
RESID 59 (V): CB 31.900 31.900 31.764 0.136
RESID 59 (V): H 9.190 9.190 8.786 0.404
RESID 60 (C): N 121.800 121.800 126.780 -4.980
RESID 60 (C): HA 5.050 5.050 4.557 0.493
RESID 60 (C): CA 54.400 54.400 58.452 -4.052
RESID 60 (C): CB 43.000 43.000 27.590 15.410
RESID 60 (C): H 9.130 9.130 8.233 0.897
RESID 61 (R): N 124.100 124.100 118.574 5.526
RESID 61 (R): HA 4.360 4.360 4.629 -0.269
RESID 61 (R): CA 56.800 56.800 55.297 1.503
RESID 61 (R): CB 32.800 32.800 34.324 -1.524
RESID 61 (R): H 7.580 7.580 7.558 0.022
RESID 62 (I): N 126.200 126.200 116.585 9.615
RESID 62 (I): HA 4.090 4.090 4.545 -0.455
RESID 62 (I): CA 60.300 60.300 61.440 -1.140
RESID 62 (I): CB 38.700 38.700 40.753 -2.053
RESID 62 (I): H 8.490 8.490 8.525 -0.035
RESID 63 (A): N 129.400 129.400 131.890 -2.490
RESID 63 (A): HA 4.310 4.310 4.435 -0.125
RESID 63 (A): CA 51.900 51.900 54.156 -2.256
RESID 63 (A): CB 20.600 20.600 19.116 1.484
RESID 63 (A): H 8.100 8.100 8.571 -0.471
RESID 64 (R): N 120.500 120.500 121.020 -0.520
RESID 64 (R): HA 4.290 4.290 4.497 -0.207
RESID 64 (R): CA 56.200 56.200 55.898 0.302
RESID 64 (R): CB 30.500 30.500 30.153 0.347
RESID 64 (R): H 8.140 8.140 8.775 -0.635
RESID 65 (G): N 110.500 110.500 112.043 -1.543
RESID 65 (G): CA 45.100 45.100 44.512 0.588
RESID 65 (G): H 8.040 8.040 8.308 -0.268
RESID 66 (D): N 120.700 120.700 119.033 1.667
RESID 66 (D): HA 4.610 4.610 4.507 0.103
RESID 66 (D): CA 53.300 53.300 54.254 -0.954
RESID 66 (D): CB 37.600 37.600 41.036 -3.436
RESID 66 (D): H 8.380 8.380 7.150 1.230
RESID 67 (W): N 120.100 120.100 122.600 -2.500
RESID 67 (W): HA 4.760 4.760 5.157 -0.397
RESID 67 (W): CA 57.200 57.200 58.142 -0.941
RESID 67 (W): CB 29.100 29.100 29.732 -0.632
RESID 67 (W): H 7.950 7.950 7.820 0.130
RESID 68 (N): N 118.400 118.400 117.420 0.980
RESID 68 (N): HA 4.790 4.790 4.981 -0.191
RESID 68 (N): CA 52.800 52.800 53.783 -0.983
RESID 68 (N): CB 39.300 39.300 40.476 -1.176
RESID 68 (N): H 8.180 8.180 8.717 -0.537
RESID 69 (D): N 118.500 118.500 118.231 0.269
RESID 69 (D): HA 4.620 4.620 4.442 0.178
RESID 69 (D): CA 53.200 53.200 55.891 -2.691
RESID 69 (D): CB 38.000 38.000 40.542 -2.542
RESID 69 (D): H 8.130 8.130 8.375 -0.245
RESID 70 (D): N 120.500 120.500 121.000 -0.500
RESID 70 (D): HA 5.100 5.100 5.316 -0.216
RESID 70 (D): CA 52.500 52.500 52.920 -0.420
RESID 70 (D): CB 42.600 42.600 43.053 -0.453
RESID 70 (D): H 8.140 8.140 8.096 0.044
RESID 71 (Y): N 118.900 118.900 123.680 -4.780
RESID 71 (Y): HA 5.210 5.210 5.166 0.044
RESID 71 (Y): CA 56.300 56.300 56.817 -0.517
RESID 71 (Y): CB 42.200 42.200 42.657 -0.457
RESID 71 (Y): H 8.450 8.450 8.327 0.123
RESID 72 (C): N 119.800 119.800 121.946 -2.146
RESID 72 (C): HA 4.900 4.900 4.540 0.360
RESID 72 (C): CA 53.400 53.400 59.087 -5.687
RESID 72 (C): CB 37.200 37.200 29.177 8.023
RESID 72 (C): H 9.330 9.330 8.707 0.623
RESID 73 (T): N 112.700 112.700 114.662 -1.962
RESID 73 (T): HA 4.430 4.430 4.456 -0.026
RESID 73 (T): CA 62.300 62.300 61.138 1.162
RESID 73 (T): CB 71.300 71.300 69.732 1.568
RESID 73 (T): H 9.980 9.980 8.713 1.267
RESID 74 (G): N 111.500 111.500 110.726 0.774
RESID 74 (G): CA 45.300 45.300 46.555 -1.255
RESID 74 (G): H 8.580 8.580 7.763 0.817
RESID 75 (K): N 115.900 115.900 116.744 -0.844
RESID 75 (K): HA 4.140 4.140 4.722 -0.582
RESID 75 (K): CA 54.800 54.800 55.541 -0.741
RESID 75 (K): CB 34.200 34.200 34.668 -0.468
RESID 75 (K): H 7.900 7.900 7.524 0.376
RESID 76 (S): N 111.000 111.000 112.953 -1.953
RESID 76 (S): HA 4.160 4.160 4.040 0.120
RESID 76 (S): CA 61.400 61.400 56.909 4.491
RESID 76 (S): CB 64.300 64.300 65.589 -1.289
RESID 76 (S): H 6.520 6.520 6.911 -0.391
RESID 77 (S): N 117.100 117.100 113.926 3.174
RESID 77 (S): HA 4.220 4.220 4.297 -0.077
RESID 77 (S): CA 59.800 59.800 58.882 0.918
RESID 77 (S): CB 64.400 64.400 63.641 0.759
RESID 77 (S): H 9.030 9.030 8.454 0.576
RESID 78 (D): N 122.100 122.100 119.452 2.648
RESID 78 (D): HA 4.930 4.930 4.760 0.170
RESID 78 (D): CA 52.400 52.400 52.503 -0.103
RESID 78 (D): CB 40.800 40.800 42.679 -1.879
RESID 78 (D): H 8.340 8.340 7.584 0.756
RESID 79 (C): N 122.200 122.200 121.971 0.229
RESID 79 (C): HA 5.320 5.320 4.737 0.583
RESID 79 (C): CA 52.000 52.000 56.130 -4.130
RESID 79 (C): CB 39.300 39.300 27.173 12.127
RESID 79 (C): H 8.960 8.960 8.771 0.189
RESID 80 (P): HA 4.410 4.410 4.550 -0.140
RESID 80 (P): CA 63.500 63.500 63.117 0.383
RESID 80 (P): CB 32.400 32.400 32.253 0.147
RESID 81 (W): N 120.500 120.500 120.999 -0.499
RESID 81 (W): HA 4.550 4.550 4.671 -0.121
RESID 81 (W): CA 56.400 56.400 53.951 2.449
RESID 81 (W): CB 29.500 29.500 28.480 1.020
RESID 81 (W): H 8.400 8.400 8.385 0.015
RESID 82 (N): N 120.400 120.400 116.246 4.154
RESID 82 (N): HA 4.750 4.750 4.430 0.320
RESID 82 (N): CA 53.100 53.100 53.970 -0.870
RESID 82 (N): CB 39.000 39.000 36.717 2.283
RESID 82 (N): H 8.040 8.040 8.462 -0.422
N HA C CA CB H
RESID 3 (P): ----- 0.139 ----- 0.439 -0.500 -----
RESID 4 (V): -3.250 0.098 ----- -0.017 1.517 -0.097
RESID 5 (C): -6.565 0.349 ----- -5.504 ----- -0.102
RESID 6 (G): -3.608 ----- ----- 1.609 ----- 0.068
RESID 7 (N): 3.253 0.404 ----- -1.055 -0.541 0.130
RESID 8 (K): -3.110 0.155 ----- -0.341 1.327 -0.205
RESID 9 (I): 13.648 0.149 ----- -1.408 0.290 -0.022
RESID 10 (L): 2.415 -0.055 ----- -0.190 1.132 -0.430
RESID 11 (E): 5.057 0.346 ----- -0.978 -0.277 0.118
RESID 12 (Q): 2.431 -0.232 ----- 0.561 -0.764 0.658
RESID 13 (G): 3.534 ----- ----- 0.188 ----- -0.054
RESID 14 (E): 3.346 0.290 ----- -1.266 -0.217 -0.113
RESID 15 (D): -1.542 0.449 ----- -3.341 -1.997 -0.178
RESID 16 (C): ----- -0.126 ----- ----- ----- 0.845
RESID 17 (D): -1.807 0.606 ----- -2.128 0.254 -0.630
RESID 18 (C): ----- 0.774 ----- ----- 15.440 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.580
RESID 20 (S): ----- 0.515 ----- -1.776 0.454 -0.667
RESID 21 (P): ----- 0.037 ----- -1.545 0.372 -----
RESID 22 (A): 1.681 0.121 ----- 0.168 -0.175 -0.083
RESID 23 (N): 3.710 -0.207 ----- 0.515 -0.715 -0.176
RESID 24 (C): ----- 0.556 ----- ----- ----- 0.899
RESID 25 (Q): ----- 0.493 ----- ----- ----- -0.062
RESID 26 (D): ----- 0.111 ----- ----- ----- 0.304
RESID 27 (R): ----- 0.297 ----- -2.725 ----- 0.745
RESID 28 (C): ----- -0.599 ----- -3.568 -7.180 0.533
RESID 29 (C): -6.370 0.184 ----- -2.215 ----- 0.029
RESID 30 (N): ----- -0.303 ----- ----- -1.374 -0.081
RESID 31 (A): 3.250 -0.207 ----- -0.338 -0.233 0.476
RESID 32 (A): -2.020 0.006 ----- -0.032 0.631 -0.066
RESID 33 (T): -5.895 0.015 ----- -0.080 0.995 -0.115
RESID 34 (C): 2.229 -0.130 ----- -3.522 ----- 0.633
RESID 35 (K): -0.073 0.166 ----- -1.514 -0.061 -0.505
RESID 36 (L): 2.095 0.224 ----- ----- -0.265 -0.164
RESID 37 (T): ----- -0.439 ----- 1.107 -0.877 0.301
RESID 38 (P): ----- 0.222 ----- 0.873 -0.053 -----
RESID 39 (G): -0.179 ----- ----- 0.373 ----- 0.459
RESID 40 (S): -0.587 0.092 ----- -0.315 0.183 0.445
RESID 41 (Q): -4.052 0.013 ----- -2.252 1.559 0.955
RESID 42 (C): -0.452 -0.017 ----- -2.230 14.889 0.017
RESID 43 (N): -4.331 0.280 ----- -1.535 0.017 -0.006
RESID 44 (Y): 6.234 0.281 ----- -1.991 1.439 0.755
RESID 45 (G): 2.781 ----- ----- -0.998 ----- 0.076
RESID 46 (E): 1.360 0.152 ----- -1.685 -0.766 0.489
RESID 47 (C): -3.458 0.172 ----- -2.194 14.549 1.014
RESID 48 (C): 2.643 0.313 ----- -6.094 18.343 -0.274
RESID 49 (D): 0.801 -0.070 ----- -0.289 -1.108 0.849
RESID 50 (Q): 5.416 -0.004 ----- -2.292 -1.655 0.614
RESID 51 (C): -11.599 -0.046 ----- ----- 14.802 0.497
RESID 52 (R): 2.220 0.269 ----- 0.403 -1.040 0.225
RESID 53 (F): 0.733 -0.245 ----- -0.019 -1.349 0.004
RESID 54 (K): -0.292 -0.023 ----- 1.734 2.406 -0.399
RESID 55 (K): -5.511 0.114 ----- -0.405 0.429 -0.058
RESID 56 (A): -0.615 -0.150 ----- -0.783 -0.101 0.384
RESID 57 (G): -2.141 ----- ----- 0.313 ----- 0.011
RESID 58 (T): -3.071 -0.156 ----- -0.373 0.198 -0.119
RESID 59 (V): 2.543 -0.216 ----- 2.470 0.136 0.404
RESID 60 (C): -4.980 0.493 ----- -4.052 15.410 0.897
RESID 61 (R): 5.526 -0.269 ----- 1.503 -1.524 0.022
RESID 62 (I): 9.615 -0.455 ----- -1.140 -2.053 -0.035
RESID 63 (A): -2.490 -0.125 ----- -2.256 1.484 -0.471
RESID 64 (R): -0.520 -0.207 ----- 0.302 0.347 -0.635
RESID 65 (G): -1.543 ----- ----- 0.588 ----- -0.268
RESID 66 (D): 1.667 0.103 ----- -0.954 -3.436 1.230
RESID 67 (W): -2.500 -0.397 ----- -0.941 -0.632 0.130
RESID 68 (N): 0.980 -0.191 ----- -0.983 -1.176 -0.537
RESID 69 (D): 0.269 0.178 ----- -2.691 -2.542 -0.245
RESID 70 (D): -0.500 -0.216 ----- -0.420 -0.453 0.044
RESID 71 (Y): -4.780 0.044 ----- -0.517 -0.457 0.123
RESID 72 (C): -2.146 0.360 ----- -5.687 8.023 0.623
RESID 73 (T): -1.962 -0.026 ----- 1.162 1.568 1.267
RESID 74 (G): 0.774 ----- ----- -1.255 ----- 0.817
RESID 75 (K): -0.844 -0.582 ----- -0.741 -0.468 0.376
RESID 76 (S): -1.953 0.120 ----- 4.491 -1.289 -0.391
RESID 77 (S): 3.174 -0.077 ----- 0.918 0.759 0.576
RESID 78 (D): 2.648 0.170 ----- -0.103 -1.879 0.756
RESID 79 (C): 0.229 0.583 ----- -4.130 12.127 0.189
RESID 80 (P): ----- -0.140 ----- 0.383 0.147 -----
RESID 81 (W): -0.499 -0.121 ----- 2.449 1.020 0.015
RESID 82 (N): 4.154 0.320 ----- -0.870 2.283 -0.422
DATA CS_STAT_INFO N RMS: 3.958 ppm Count: 65 Average Difference: -0.080 +/- 3.988 ppm
DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 89 Average Difference: -0.115 +/- 0.306 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 2.032 ppm Count: 72 Average Difference: 0.849 +/- 1.860 ppm
DATA CS_STAT_INFO CB RMS: 5.272 ppm Count: 65 Average Difference: -1.483 +/- 5.098 ppm
DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 75 Average Difference: -0.157 +/- 0.468 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.672 0.148
RESID 2 (P): CA 61.900 61.900 62.197 -0.297
RESID 2 (P): CB 30.700 30.700 31.563 -0.863
RESID 3 (P): HA 4.540 4.540 4.387 0.153
RESID 3 (P): CA 62.900 62.900 62.505 0.395
RESID 3 (P): CB 32.100 32.100 32.140 -0.040
RESID 4 (V): N 121.900 121.900 126.371 -4.471
RESID 4 (V): HA 4.200 4.200 4.192 0.008
RESID 4 (V): CA 62.300 62.300 61.859 0.441
RESID 4 (V): CB 32.800 32.800 31.448 1.352
RESID 4 (V): H 8.330 8.330 8.367 -0.037
RESID 5 (C): N 120.900 120.900 127.719 -6.819
RESID 5 (C): HA 4.700 4.700 4.459 0.241
RESID 5 (C): CA 53.600 53.600 58.188 -4.588
RESID 5 (C): H 8.500 8.500 8.564 -0.064
RESID 6 (G): N 110.200 110.200 113.710 -3.510
RESID 6 (G): CA 46.300 46.300 44.677 1.623
RESID 6 (G): H 8.490 8.490 8.420 0.070
RESID 7 (N): N 120.100 120.100 116.938 3.162
RESID 7 (N): HA 4.730 4.730 4.311 0.418
RESID 7 (N): CA 53.200 53.200 54.412 -1.212
RESID 7 (N): CB 38.700 38.700 39.389 -0.689
RESID 7 (N): H 8.320 8.320 8.185 0.135
RESID 8 (K): N 121.300 121.300 121.980 -0.680
RESID 8 (K): HA 4.340 4.340 4.096 0.244
RESID 8 (K): CA 56.600 56.600 56.868 -0.268
RESID 8 (K): CB 32.900 32.900 31.101 1.799
RESID 8 (K): H 8.260 8.260 8.525 -0.265
RESID 9 (I): N 136.600 136.600 122.114 14.486
RESID 9 (I): HA 4.140 4.140 3.971 0.169
RESID 9 (I): CA 61.300 61.300 61.967 -0.667
RESID 9 (I): CB 38.200 38.200 37.539 0.661
RESID 9 (I): H 8.150 8.150 7.809 0.341
RESID 10 (L): N 125.700 125.700 121.338 4.362
RESID 10 (L): HA 4.420 4.420 4.502 -0.082
RESID 10 (L): CA 55.200 55.200 55.224 -0.023
RESID 10 (L): CB 42.300 42.300 40.276 2.024
RESID 10 (L): H 8.230 8.230 8.587 -0.357
RESID 11 (E): N 120.600 120.600 112.505 8.095
RESID 11 (E): HA 4.470 4.470 4.278 0.192
RESID 11 (E): CA 55.500 55.500 56.238 -0.738
RESID 11 (E): CB 28.900 28.900 27.732 1.168
RESID 11 (E): H 8.250 8.250 7.964 0.286
RESID 12 (Q): N 121.600 121.600 120.153 1.447
RESID 12 (Q): HA 4.350 4.350 4.558 -0.208
RESID 12 (Q): CA 56.600 56.600 56.054 0.546
RESID 12 (Q): CB 29.200 29.200 29.873 -0.673
RESID 12 (Q): H 8.460 8.460 8.297 0.163
RESID 13 (G): N 110.700 110.700 106.326 4.374
RESID 13 (G): CA 45.700 45.700 46.177 -0.477
RESID 13 (G): H 8.660 8.660 8.580 0.080
RESID 14 (E): N 118.900 118.900 116.333 2.567
RESID 14 (E): HA 4.530 4.530 4.248 0.282
RESID 14 (E): CA 55.600 55.600 56.417 -0.817
RESID 14 (E): CB 29.700 29.700 29.880 -0.180
RESID 14 (E): H 8.230 8.230 8.179 0.051
RESID 15 (D): N 118.400 118.400 119.267 -0.867
RESID 15 (D): HA 4.990 4.990 5.206 -0.216
RESID 15 (D): CA 53.500 53.500 54.745 -1.245
RESID 15 (D): CB 39.700 39.700 43.818 -4.118
RESID 15 (D): H 8.330 8.330 8.474 -0.144
RESID 16 (C): HA 4.340 4.340 4.477 -0.137
RESID 16 (C): H 8.510 8.510 8.379 0.131
RESID 17 (D): N 116.700 116.700 123.662 -6.962
RESID 17 (D): HA 4.740 4.740 4.427 0.313
RESID 17 (D): CA 53.100 53.100 55.488 -2.388
RESID 17 (D): CB 38.600 38.600 39.474 -0.875
RESID 17 (D): H 8.180 8.180 8.719 -0.539
RESID 18 (C): HA 4.730 4.730 3.956 0.774
RESID 18 (C): CB 41.900 41.900 27.115 14.785
RESID 19 (G): H 8.220 8.220 8.790 -0.570
RESID 20 (S): HA 4.920 4.920 4.428 0.492
RESID 20 (S): CA 55.700 55.700 56.982 -1.282
RESID 20 (S): CB 63.500 63.500 62.738 0.762
RESID 20 (S): H 7.830 7.830 8.255 -0.425
RESID 21 (P): HA 4.240 4.240 4.147 0.093
RESID 21 (P): CA 63.400 63.400 64.976 -1.576
RESID 21 (P): CB 31.800 31.800 31.414 0.386
RESID 22 (A): N 119.900 119.900 117.043 2.857
RESID 22 (A): HA 4.220 4.220 4.058 0.162
RESID 22 (A): CA 54.200 54.200 53.830 0.370
RESID 22 (A): CB 18.500 18.500 18.526 -0.026
RESID 22 (A): H 8.180 8.180 8.176 0.004
RESID 23 (N): N 116.300 116.300 113.568 2.732
RESID 23 (N): HA 4.670 4.670 4.849 -0.179
RESID 23 (N): CA 53.200 53.200 53.405 -0.205
RESID 23 (N): CB 39.300 39.300 41.238 -1.938
RESID 23 (N): H 7.960 7.960 8.144 -0.184
RESID 24 (C): HA 4.720 4.720 4.263 0.457
RESID 24 (C): H 8.510 8.510 7.471 1.039
RESID 25 (Q): HA 4.460 4.460 3.984 0.476
RESID 25 (Q): H 8.320 8.320 8.327 -0.007
RESID 26 (D): HA 4.740 4.740 4.731 0.009
RESID 26 (D): H 8.580 8.580 8.188 0.392
RESID 27 (R): HA 4.680 4.680 4.299 0.381
RESID 27 (R): CA 54.700 54.700 57.966 -3.266
RESID 27 (R): H 8.550 8.550 8.423 0.127
RESID 28 (C): HA 4.120 4.120 4.938 -0.818
RESID 28 (C): CA 54.400 54.400 57.344 -2.945
RESID 28 (C): CB 19.000 19.000 26.983 -7.984
RESID 28 (C): H 8.910 8.910 8.203 0.707
RESID 29 (C): N 113.300 113.300 121.135 -7.835
RESID 29 (C): HA 5.010 5.010 4.654 0.356
RESID 29 (C): CA 54.300 54.300 57.757 -3.457
RESID 29 (C): H 7.730 7.730 7.992 -0.262
RESID 30 (N): HA 4.730 4.730 5.048 -0.318
RESID 30 (N): CB 38.700 38.700 39.876 -1.176
RESID 30 (N): H 8.870 8.870 8.934 -0.064
RESID 31 (A): N 129.400 129.400 126.581 2.819
RESID 31 (A): HA 4.120 4.120 4.263 -0.143
RESID 31 (A): CA 54.400 54.400 54.677 -0.277
RESID 31 (A): CB 19.000 19.000 19.206 -0.206
RESID 31 (A): H 8.890 8.890 8.544 0.346
RESID 32 (A): N 116.400 116.400 118.184 -1.784
RESID 32 (A): HA 4.340 4.340 4.309 0.031
RESID 32 (A): CA 53.800 53.800 53.665 0.135
RESID 32 (A): CB 19.100 19.100 18.850 0.250
RESID 32 (A): H 8.250 8.250 8.409 -0.159
RESID 33 (T): N 104.300 104.300 110.509 -6.209
RESID 33 (T): HA 4.430 4.430 4.425 0.005
RESID 33 (T): CA 60.500 60.500 60.993 -0.493
RESID 33 (T): CB 70.600 70.600 69.248 1.352
RESID 33 (T): H 7.320 7.320 7.437 -0.117
RESID 34 (C): N 123.400 123.400 120.600 2.800
RESID 34 (C): HA 4.170 4.170 4.134 0.036
RESID 34 (C): CA 56.500 56.500 59.937 -3.437
RESID 34 (C): H 8.710 8.710 7.997 0.713
RESID 35 (K): N 116.900 116.900 118.933 -2.033
RESID 35 (K): HA 4.960 4.960 4.843 0.117
RESID 35 (K): CA 53.900 53.900 55.014 -1.113
RESID 35 (K): CB 35.900 35.900 35.755 0.145
RESID 35 (K): H 7.450 7.450 7.752 -0.302
RESID 36 (L): N 119.300 119.300 119.067 0.233
RESID 36 (L): HA 4.800 4.800 4.847 -0.047
RESID 36 (L): CB 42.400 42.400 43.023 -0.623
RESID 36 (L): H 8.290 8.290 8.573 -0.283
RESID 37 (T): HA 4.340 4.340 4.626 -0.286
RESID 37 (T): CA 60.200 60.200 59.845 0.355
RESID 37 (T): CB 67.700 67.700 68.332 -0.632
RESID 37 (T): H 8.380 8.380 8.202 0.178
RESID 38 (P): HA 4.380 4.380 4.138 0.242
RESID 38 (P): CA 64.800 64.800 64.789 0.011
RESID 38 (P): CB 31.500 31.500 31.559 -0.059
RESID 39 (G): N 113.300 113.300 110.850 2.450
RESID 39 (G): CA 45.100 45.100 44.758 0.342
RESID 39 (G): H 8.830 8.830 8.654 0.176
RESID 40 (S): N 116.700 116.700 118.144 -1.444
RESID 40 (S): HA 4.610 4.610 4.344 0.266
RESID 40 (S): CA 58.800 58.800 58.270 0.530
RESID 40 (S): CB 63.800 63.800 63.020 0.780
RESID 40 (S): H 8.280 8.280 7.755 0.525
RESID 41 (Q): N 120.600 120.600 125.217 -4.617
RESID 41 (Q): HA 4.110 4.110 4.133 -0.023
RESID 41 (Q): CA 55.200 55.200 56.415 -1.215
RESID 41 (Q): CB 31.100 31.100 28.765 2.335
RESID 41 (Q): H 9.190 9.190 7.856 1.334
RESID 42 (C): N 113.200 113.200 114.573 -1.373
RESID 42 (C): HA 4.630 4.630 4.628 0.002
RESID 42 (C): CA 53.700 53.700 56.779 -3.079
RESID 42 (C): CB 45.500 45.500 30.836 14.664
RESID 42 (C): H 7.710 7.710 7.450 0.260
RESID 43 (N): N 114.200 114.200 119.524 -5.324
RESID 43 (N): HA 4.940 4.940 4.783 0.157
RESID 43 (N): CA 53.000 53.000 54.865 -1.865
RESID 43 (N): CB 39.300 39.300 39.604 -0.304
RESID 43 (N): H 8.870 8.870 8.613 0.257
RESID 44 (Y): N 118.400 118.400 117.285 1.115
RESID 44 (Y): HA 4.850 4.850 4.587 0.263
RESID 44 (Y): CA 55.300 55.300 58.171 -2.871
RESID 44 (Y): CB 40.700 40.700 40.919 -0.219
RESID 44 (Y): H 7.840 7.840 7.578 0.262
RESID 45 (G): N 110.600 110.600 109.680 0.920
RESID 45 (G): CA 44.000 44.000 45.103 -1.103
RESID 45 (G): H 7.960 7.960 7.843 0.117
RESID 46 (E): N 120.700 120.700 120.520 0.180
RESID 46 (E): HA 4.280 4.280 3.939 0.341
RESID 46 (E): CA 58.500 58.500 59.816 -1.316
RESID 46 (E): CB 29.300 29.300 29.936 -0.636
RESID 46 (E): H 9.160 9.160 8.729 0.431
RESID 47 (C): N 112.400 112.400 117.407 -5.007
RESID 47 (C): HA 4.850 4.850 4.566 0.284
RESID 47 (C): CA 57.100 57.100 59.400 -2.300
RESID 47 (C): CB 41.200 41.200 25.363 15.837
RESID 47 (C): H 8.510 8.510 7.496 1.014
RESID 48 (C): N 123.200 123.200 120.583 2.617
RESID 48 (C): HA 5.160 5.160 4.909 0.251
RESID 48 (C): CA 54.700 54.700 58.266 -3.566
RESID 48 (C): CB 45.700 45.700 27.147 18.553
RESID 48 (C): H 7.810 7.810 8.142 -0.332
RESID 49 (D): N 127.400 127.400 126.781 0.619
RESID 49 (D): HA 4.890 4.890 4.854 0.036
RESID 49 (D): CA 53.500 53.500 54.053 -0.554
RESID 49 (D): CB 42.400 42.400 44.361 -1.961
RESID 49 (D): H 9.670 9.670 8.708 0.962
RESID 50 (Q): N 127.000 127.000 122.467 4.533
RESID 50 (Q): HA 3.940 3.940 3.936 0.004
RESID 50 (Q): CA 56.800 56.800 57.068 -0.268
RESID 50 (Q): CB 26.500 26.500 26.932 -0.432
RESID 50 (Q): H 9.450 9.450 8.856 0.594
RESID 51 (C): N 106.100 106.100 111.257 -5.157
RESID 51 (C): HA 4.760 4.760 4.193 0.567
RESID 51 (C): CB 43.200 43.200 24.950 18.250
RESID 51 (C): H 8.700 8.700 8.477 0.223
RESID 52 (R): N 121.000 121.000 116.969 4.031
RESID 52 (R): HA 4.690 4.690 4.470 0.220
RESID 52 (R): CA 55.400 55.400 54.549 0.851
RESID 52 (R): CB 33.100 33.100 34.674 -1.574
RESID 52 (R): H 7.960 7.960 7.391 0.569
RESID 53 (F): N 120.300 120.300 120.872 -0.572
RESID 53 (F): HA 5.050 5.050 4.987 0.063
RESID 53 (F): CA 56.100 56.100 57.538 -1.438
RESID 53 (F): CB 38.200 38.200 38.800 -0.600
RESID 53 (F): H 8.400 8.400 8.365 0.035
RESID 54 (K): N 123.300 123.300 126.396 -3.096
RESID 54 (K): HA 4.250 4.250 4.069 0.181
RESID 54 (K): CA 57.500 57.500 56.746 0.754
RESID 54 (K): CB 34.300 34.300 32.141 2.159
RESID 54 (K): H 8.540 8.540 8.197 0.343
RESID 55 (K): N 119.400 119.400 125.203 -5.803
RESID 55 (K): HA 4.110 4.110 3.999 0.111
RESID 55 (K): CA 56.500 56.500 56.846 -0.346
RESID 55 (K): CB 33.400 33.400 33.363 0.037
RESID 55 (K): H 8.440 8.440 7.926 0.514
RESID 56 (A): N 126.700 126.700 127.338 -0.638
RESID 56 (A): HA 3.920 3.920 4.040 -0.120
RESID 56 (A): CA 52.900 52.900 53.638 -0.738
RESID 56 (A): CB 18.100 18.100 18.502 -0.402
RESID 56 (A): H 8.930 8.930 8.576 0.354
RESID 57 (G): N 109.300 109.300 111.509 -2.209
RESID 57 (G): CA 45.100 45.100 44.866 0.234
RESID 57 (G): H 8.460 8.460 8.462 -0.002
RESID 58 (T): N 117.200 117.200 120.032 -2.832
RESID 58 (T): HA 4.260 4.260 4.423 -0.163
RESID 58 (T): CA 63.300 63.300 62.721 0.578
RESID 58 (T): CB 69.600 69.600 68.645 0.955
RESID 58 (T): H 7.660 7.660 7.811 -0.151
RESID 59 (V): N 130.400 130.400 127.014 3.386
RESID 59 (V): HA 3.900 3.900 3.660 0.240
RESID 59 (V): CA 64.400 64.400 63.436 0.964
RESID 59 (V): CB 31.900 31.900 31.967 -0.067
RESID 59 (V): H 9.190 9.190 8.494 0.696
RESID 60 (C): N 121.800 121.800 125.806 -4.006
RESID 60 (C): HA 5.050 5.050 4.535 0.515
RESID 60 (C): CA 54.400 54.400 57.673 -3.273
RESID 60 (C): CB 43.000 43.000 27.278 15.722
RESID 60 (C): H 9.130 9.130 8.131 0.999
RESID 61 (R): N 124.100 124.100 118.971 5.129
RESID 61 (R): HA 4.360 4.360 4.426 -0.066
RESID 61 (R): CA 56.800 56.800 55.280 1.520
RESID 61 (R): CB 32.800 32.800 34.117 -1.317
RESID 61 (R): H 7.580 7.580 7.282 0.298
RESID 62 (I): N 126.200 126.200 115.815 10.385
RESID 62 (I): HA 4.090 4.090 4.388 -0.298
RESID 62 (I): CA 60.300 60.300 61.359 -1.059
RESID 62 (I): CB 38.700 38.700 41.107 -2.407
RESID 62 (I): H 8.490 8.490 8.074 0.416
RESID 63 (A): N 129.400 129.400 131.585 -2.185
RESID 63 (A): HA 4.310 4.310 4.602 -0.292
RESID 63 (A): CA 51.900 51.900 54.591 -2.691
RESID 63 (A): CB 20.600 20.600 19.571 1.029
RESID 63 (A): H 8.100 8.100 8.667 -0.567
RESID 64 (R): N 120.500 120.500 120.200 0.300
RESID 64 (R): HA 4.290 4.290 4.530 -0.240
RESID 64 (R): CA 56.200 56.200 55.794 0.406
RESID 64 (R): CB 30.500 30.500 30.480 0.020
RESID 64 (R): H 8.140 8.140 8.935 -0.795
RESID 65 (G): N 110.500 110.500 111.987 -1.487
RESID 65 (G): CA 45.100 45.100 44.583 0.517
RESID 65 (G): H 8.040 8.040 8.356 -0.316
RESID 66 (D): N 120.700 120.700 119.462 1.238
RESID 66 (D): HA 4.610 4.610 4.534 0.076
RESID 66 (D): CA 53.300 53.300 53.549 -0.249
RESID 66 (D): CB 37.600 37.600 40.259 -2.659
RESID 66 (D): H 8.380 8.380 7.216 1.164
RESID 67 (W): N 120.100 120.100 123.387 -3.287
RESID 67 (W): HA 4.760 4.760 5.001 -0.241
RESID 67 (W): CA 57.200 57.200 57.974 -0.774
RESID 67 (W): CB 29.100 29.100 29.347 -0.247
RESID 67 (W): H 7.950 7.950 7.866 0.084
RESID 68 (N): N 118.400 118.400 118.107 0.293
RESID 68 (N): HA 4.790 4.790 4.945 -0.155
RESID 68 (N): CA 52.800 52.800 53.907 -1.107
RESID 68 (N): CB 39.300 39.300 40.053 -0.753
RESID 68 (N): H 8.180 8.180 8.581 -0.401
RESID 69 (D): N 118.500 118.500 118.540 -0.040
RESID 69 (D): HA 4.620 4.620 4.397 0.223
RESID 69 (D): CA 53.200 53.200 56.279 -3.079
RESID 69 (D): CB 38.000 38.000 41.196 -3.196
RESID 69 (D): H 8.130 8.130 8.627 -0.497
RESID 70 (D): N 120.500 120.500 121.245 -0.745
RESID 70 (D): HA 5.100 5.100 4.909 0.191
RESID 70 (D): CA 52.500 52.500 53.686 -1.186
RESID 70 (D): CB 42.600 42.600 41.873 0.727
RESID 70 (D): H 8.140 8.140 8.066 0.074
RESID 71 (Y): N 118.900 118.900 124.206 -5.306
RESID 71 (Y): HA 5.210 5.210 4.879 0.331
RESID 71 (Y): CA 56.300 56.300 57.158 -0.858
RESID 71 (Y): CB 42.200 42.200 42.727 -0.527
RESID 71 (Y): H 8.450 8.450 8.491 -0.041
RESID 72 (C): N 119.800 119.800 121.767 -1.967
RESID 72 (C): HA 4.900 4.900 4.559 0.341
RESID 72 (C): CA 53.400 53.400 59.121 -5.721
RESID 72 (C): CB 37.200 37.200 28.970 8.230
RESID 72 (C): H 9.330 9.330 8.497 0.833
RESID 73 (T): N 112.700 112.700 114.146 -1.446
RESID 73 (T): HA 4.430 4.430 4.467 -0.037
RESID 73 (T): CA 62.300 62.300 60.769 1.531
RESID 73 (T): CB 71.300 71.300 69.403 1.897
RESID 73 (T): H 9.980 9.980 8.798 1.182
RESID 74 (G): N 111.500 111.500 110.226 1.274
RESID 74 (G): CA 45.300 45.300 46.635 -1.335
RESID 74 (G): H 8.580 8.580 7.777 0.803
RESID 75 (K): N 115.900 115.900 117.116 -1.216
RESID 75 (K): HA 4.140 4.140 4.427 -0.287
RESID 75 (K): CA 54.800 54.800 55.578 -0.778
RESID 75 (K): CB 34.200 34.200 33.905 0.295
RESID 75 (K): H 7.900 7.900 7.651 0.249
RESID 76 (S): N 111.000 111.000 111.921 -0.921
RESID 76 (S): HA 4.160 4.160 3.617 0.543
RESID 76 (S): CA 61.400 61.400 56.644 4.756
RESID 76 (S): CB 64.300 64.300 64.951 -0.651
RESID 76 (S): H 6.520 6.520 6.816 -0.296
RESID 77 (S): N 117.100 117.100 114.449 2.651
RESID 77 (S): HA 4.220 4.220 4.521 -0.301
RESID 77 (S): CA 59.800 59.800 58.880 0.920
RESID 77 (S): CB 64.400 64.400 63.694 0.706
RESID 77 (S): H 9.030 9.030 8.328 0.702
RESID 78 (D): N 122.100 122.100 121.906 0.194
RESID 78 (D): HA 4.930 4.930 4.823 0.107
RESID 78 (D): CA 52.400 52.400 54.169 -1.769
RESID 78 (D): CB 40.800 40.800 44.094 -3.294
RESID 78 (D): H 8.340 8.340 7.623 0.717
RESID 79 (C): N 122.200 122.200 121.848 0.352
RESID 79 (C): HA 5.320 5.320 4.927 0.393
RESID 79 (C): CA 52.000 52.000 55.339 -3.339
RESID 79 (C): CB 39.300 39.300 27.982 11.318
RESID 79 (C): H 8.960 8.960 8.919 0.041
RESID 80 (P): HA 4.410 4.410 4.608 -0.198
RESID 80 (P): CA 63.500 63.500 63.456 0.044
RESID 80 (P): CB 32.400 32.400 33.071 -0.671
RESID 81 (W): N 120.500 120.500 121.365 -0.865
RESID 81 (W): HA 4.550 4.550 4.363 0.187
RESID 81 (W): CA 56.400 56.400 58.213 -1.813
RESID 81 (W): CB 29.500 29.500 28.788 0.712
RESID 81 (W): H 8.400 8.400 8.806 -0.406
RESID 82 (N): N 120.400 120.400 113.078 7.322
RESID 82 (N): HA 4.750 4.750 4.522 0.228
RESID 82 (N): CA 53.100 53.100 53.786 -0.686
RESID 82 (N): CB 39.000 39.000 36.441 2.559
RESID 82 (N): H 8.040 8.040 8.392 -0.352
N HA C CA CB H
RESID 3 (P): ----- 0.153 ----- 0.395 -0.040 -----
RESID 4 (V): -4.471 0.008 ----- 0.441 1.352 -0.037
RESID 5 (C): -6.819 0.241 ----- -4.588 ----- -0.064
RESID 6 (G): -3.510 ----- ----- 1.623 ----- 0.070
RESID 7 (N): 3.162 0.418 ----- -1.212 -0.689 0.135
RESID 8 (K): -0.680 0.244 ----- -0.268 1.799 -0.265
RESID 9 (I): 14.486 0.169 ----- -0.667 0.661 0.341
RESID 10 (L): 4.362 -0.082 ----- -0.023 2.024 -0.357
RESID 11 (E): 8.095 0.192 ----- -0.738 1.168 0.286
RESID 12 (Q): 1.447 -0.208 ----- 0.546 -0.673 0.163
RESID 13 (G): 4.374 ----- ----- -0.477 ----- 0.080
RESID 14 (E): 2.567 0.282 ----- -0.817 -0.180 0.051
RESID 15 (D): -0.867 -0.216 ----- -1.245 -4.118 -0.144
RESID 16 (C): ----- -0.137 ----- ----- ----- 0.131
RESID 17 (D): -6.962 0.313 ----- -2.388 -0.875 -0.539
RESID 18 (C): ----- 0.774 ----- ----- 14.785 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.570
RESID 20 (S): ----- 0.492 ----- -1.282 0.762 -0.425
RESID 21 (P): ----- 0.093 ----- -1.576 0.386 -----
RESID 22 (A): 2.857 0.162 ----- 0.370 -0.026 0.004
RESID 23 (N): 2.732 -0.179 ----- -0.205 -1.938 -0.184
RESID 24 (C): ----- 0.457 ----- ----- ----- 1.039
RESID 25 (Q): ----- 0.476 ----- ----- ----- -0.007
RESID 26 (D): ----- 0.009 ----- ----- ----- 0.392
RESID 27 (R): ----- 0.381 ----- -3.266 ----- 0.127
RESID 28 (C): ----- -0.818 ----- -2.945 -7.984 0.707
RESID 29 (C): -7.835 0.356 ----- -3.457 ----- -0.262
RESID 30 (N): ----- -0.318 ----- ----- -1.176 -0.064
RESID 31 (A): 2.819 -0.143 ----- -0.277 -0.206 0.346
RESID 32 (A): -1.784 0.031 ----- 0.135 0.250 -0.159
RESID 33 (T): -6.209 0.005 ----- -0.493 1.352 -0.117
RESID 34 (C): 2.800 0.036 ----- -3.437 ----- 0.713
RESID 35 (K): -2.033 0.117 ----- -1.113 0.145 -0.302
RESID 36 (L): 0.233 -0.047 ----- ----- -0.623 -0.283
RESID 37 (T): ----- -0.286 ----- 0.355 -0.632 0.178
RESID 38 (P): ----- 0.242 ----- 0.011 -0.059 -----
RESID 39 (G): 2.450 ----- ----- 0.342 ----- 0.176
RESID 40 (S): -1.444 0.266 ----- 0.530 0.780 0.525
RESID 41 (Q): -4.617 -0.023 ----- -1.215 2.335 1.334
RESID 42 (C): -1.373 0.002 ----- -3.079 14.664 0.260
RESID 43 (N): -5.324 0.157 ----- -1.865 -0.304 0.257
RESID 44 (Y): 1.115 0.263 ----- -2.871 -0.219 0.262
RESID 45 (G): 0.920 ----- ----- -1.103 ----- 0.117
RESID 46 (E): 0.180 0.341 ----- -1.316 -0.636 0.431
RESID 47 (C): -5.007 0.284 ----- -2.300 15.837 1.014
RESID 48 (C): 2.617 0.251 ----- -3.566 18.553 -0.332
RESID 49 (D): 0.619 0.036 ----- -0.554 -1.961 0.962
RESID 50 (Q): 4.533 0.004 ----- -0.268 -0.432 0.594
RESID 51 (C): -5.157 0.567 ----- ----- 18.250 0.223
RESID 52 (R): 4.031 0.220 ----- 0.851 -1.574 0.569
RESID 53 (F): -0.572 0.063 ----- -1.438 -0.600 0.035
RESID 54 (K): -3.096 0.181 ----- 0.754 2.159 0.343
RESID 55 (K): -5.803 0.111 ----- -0.346 0.037 0.514
RESID 56 (A): -0.638 -0.120 ----- -0.738 -0.402 0.354
RESID 57 (G): -2.209 ----- ----- 0.234 ----- -0.002
RESID 58 (T): -2.832 -0.163 ----- 0.578 0.955 -0.151
RESID 59 (V): 3.386 0.240 ----- 0.964 -0.067 0.696
RESID 60 (C): -4.006 0.515 ----- -3.273 15.722 0.999
RESID 61 (R): 5.129 -0.066 ----- 1.520 -1.317 0.298
RESID 62 (I): 10.385 -0.298 ----- -1.059 -2.407 0.416
RESID 63 (A): -2.185 -0.292 ----- -2.691 1.029 -0.567
RESID 64 (R): 0.300 -0.240 ----- 0.406 0.020 -0.795
RESID 65 (G): -1.487 ----- ----- 0.517 ----- -0.316
RESID 66 (D): 1.238 0.076 ----- -0.249 -2.659 1.164
RESID 67 (W): -3.287 -0.241 ----- -0.774 -0.247 0.084
RESID 68 (N): 0.293 -0.155 ----- -1.107 -0.753 -0.401
RESID 69 (D): -0.040 0.223 ----- -3.079 -3.196 -0.497
RESID 70 (D): -0.745 0.191 ----- -1.186 0.727 0.074
RESID 71 (Y): -5.306 0.331 ----- -0.858 -0.527 -0.041
RESID 72 (C): -1.967 0.341 ----- -5.721 8.230 0.833
RESID 73 (T): -1.446 -0.037 ----- 1.531 1.897 1.182
RESID 74 (G): 1.274 ----- ----- -1.335 ----- 0.803
RESID 75 (K): -1.216 -0.287 ----- -0.778 0.295 0.249
RESID 76 (S): -0.921 0.543 ----- 4.756 -0.651 -0.296
RESID 77 (S): 2.651 -0.301 ----- 0.920 0.706 0.702
RESID 78 (D): 0.194 0.107 ----- -1.769 -3.294 0.717
RESID 79 (C): 0.352 0.393 ----- -3.339 11.318 0.041
RESID 80 (P): ----- -0.198 ----- 0.044 -0.671 -----
RESID 81 (W): -0.865 0.187 ----- -1.813 0.712 -0.406
RESID 82 (N): 7.322 0.228 ----- -0.686 2.559 -0.352
DATA CS_STAT_INFO N RMS: 4.105 ppm Count: 65 Average Difference: 0.058 +/- 4.136 ppm
DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 89 Average Difference: -0.140 +/- 0.291 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.857 ppm Count: 72 Average Difference: 0.879 +/- 1.647 ppm
DATA CS_STAT_INFO CB RMS: 5.515 ppm Count: 65 Average Difference: -1.530 +/- 5.340 ppm
DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 75 Average Difference: -0.174 +/- 0.470 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.681 0.139
RESID 2 (P): CA 61.900 61.900 61.893 0.007
RESID 2 (P): CB 30.700 30.700 31.807 -1.107
RESID 3 (P): HA 4.540 4.540 4.447 0.093
RESID 3 (P): CA 62.900 62.900 62.486 0.414
RESID 3 (P): CB 32.100 32.100 32.689 -0.589
RESID 4 (V): N 121.900 121.900 125.260 -3.360
RESID 4 (V): HA 4.200 4.200 4.137 0.063
RESID 4 (V): CA 62.300 62.300 62.775 -0.475
RESID 4 (V): CB 32.800 32.800 31.923 0.877
RESID 4 (V): H 8.330 8.330 8.388 -0.058
RESID 5 (C): N 120.900 120.900 128.432 -7.532
RESID 5 (C): HA 4.700 4.700 4.474 0.226
RESID 5 (C): CA 53.600 53.600 58.458 -4.858
RESID 5 (C): H 8.500 8.500 8.547 -0.047
RESID 6 (G): N 110.200 110.200 113.508 -3.308
RESID 6 (G): CA 46.300 46.300 44.679 1.621
RESID 6 (G): H 8.490 8.490 8.420 0.070
RESID 7 (N): N 120.100 120.100 116.589 3.511
RESID 7 (N): HA 4.730 4.730 4.309 0.421
RESID 7 (N): CA 53.200 53.200 53.794 -0.594
RESID 7 (N): CB 38.700 38.700 39.247 -0.547
RESID 7 (N): H 8.320 8.320 8.225 0.095
RESID 8 (K): N 121.300 121.300 122.906 -1.606
RESID 8 (K): HA 4.340 4.340 4.072 0.268
RESID 8 (K): CA 56.600 56.600 56.872 -0.272
RESID 8 (K): CB 32.900 32.900 31.050 1.850
RESID 8 (K): H 8.260 8.260 8.533 -0.273
RESID 9 (I): N 136.600 136.600 120.987 15.613
RESID 9 (I): HA 4.140 4.140 3.880 0.260
RESID 9 (I): CA 61.300 61.300 62.527 -1.227
RESID 9 (I): CB 38.200 38.200 37.877 0.323
RESID 9 (I): H 8.150 8.150 8.000 0.150
RESID 10 (L): N 125.700 125.700 122.284 3.416
RESID 10 (L): HA 4.420 4.420 4.576 -0.156
RESID 10 (L): CA 55.200 55.200 54.630 0.570
RESID 10 (L): CB 42.300 42.300 41.952 0.348
RESID 10 (L): H 8.230 8.230 8.387 -0.157
RESID 11 (E): N 120.600 120.600 114.230 6.370
RESID 11 (E): HA 4.470 4.470 4.146 0.324
RESID 11 (E): CA 55.500 55.500 56.551 -1.051
RESID 11 (E): CB 28.900 28.900 29.040 -0.140
RESID 11 (E): H 8.250 8.250 7.844 0.406
RESID 12 (Q): N 121.600 121.600 119.077 2.523
RESID 12 (Q): HA 4.350 4.350 4.615 -0.265
RESID 12 (Q): CA 56.600 56.600 56.108 0.492
RESID 12 (Q): CB 29.200 29.200 29.939 -0.738
RESID 12 (Q): H 8.460 8.460 7.991 0.469
RESID 13 (G): N 110.700 110.700 105.884 4.816
RESID 13 (G): CA 45.700 45.700 45.485 0.215
RESID 13 (G): H 8.660 8.660 8.697 -0.037
RESID 14 (E): N 118.900 118.900 115.490 3.410
RESID 14 (E): HA 4.530 4.530 4.231 0.299
RESID 14 (E): CA 55.600 55.600 56.938 -1.339
RESID 14 (E): CB 29.700 29.700 29.641 0.059
RESID 14 (E): H 8.230 8.230 8.339 -0.109
RESID 15 (D): N 118.400 118.400 119.878 -1.478
RESID 15 (D): HA 4.990 4.990 4.531 0.459
RESID 15 (D): CA 53.500 53.500 56.789 -3.289
RESID 15 (D): CB 39.700 39.700 41.916 -2.216
RESID 15 (D): H 8.330 8.330 8.253 0.077
RESID 16 (C): HA 4.340 4.340 4.410 -0.070
RESID 16 (C): H 8.510 8.510 7.737 0.773
RESID 17 (D): N 116.700 116.700 122.679 -5.979
RESID 17 (D): HA 4.740 4.740 4.408 0.332
RESID 17 (D): CA 53.100 53.100 55.511 -2.411
RESID 17 (D): CB 38.600 38.600 39.228 -0.628
RESID 17 (D): H 8.180 8.180 8.812 -0.632
RESID 18 (C): HA 4.730 4.730 3.987 0.743
RESID 18 (C): CB 41.900 41.900 26.914 14.986
RESID 19 (G): H 8.220 8.220 8.733 -0.513
RESID 20 (S): HA 4.920 4.920 4.415 0.505
RESID 20 (S): CA 55.700 55.700 56.509 -0.809
RESID 20 (S): CB 63.500 63.500 63.033 0.467
RESID 20 (S): H 7.830 7.830 8.526 -0.696
RESID 21 (P): HA 4.240 4.240 4.155 0.085
RESID 21 (P): CA 63.400 63.400 65.148 -1.748
RESID 21 (P): CB 31.800 31.800 31.337 0.463
RESID 22 (A): N 119.900 119.900 120.444 -0.544
RESID 22 (A): HA 4.220 4.220 4.120 0.100
RESID 22 (A): CA 54.200 54.200 54.085 0.115
RESID 22 (A): CB 18.500 18.500 18.336 0.164
RESID 22 (A): H 8.180 8.180 8.362 -0.182
RESID 23 (N): N 116.300 116.300 110.781 5.519
RESID 23 (N): HA 4.670 4.670 4.939 -0.269
RESID 23 (N): CA 53.200 53.200 52.061 1.139
RESID 23 (N): CB 39.300 39.300 40.123 -0.823
RESID 23 (N): H 7.960 7.960 8.084 -0.124
RESID 24 (C): HA 4.720 4.720 4.380 0.340
RESID 24 (C): H 8.510 8.510 7.721 0.789
RESID 25 (Q): HA 4.460 4.460 3.915 0.545
RESID 25 (Q): H 8.320 8.320 8.668 -0.348
RESID 26 (D): HA 4.740 4.740 4.589 0.151
RESID 26 (D): H 8.580 8.580 8.532 0.048
RESID 27 (R): HA 4.680 4.680 4.447 0.233
RESID 27 (R): CA 54.700 54.700 57.463 -2.763
RESID 27 (R): H 8.550 8.550 8.098 0.452
RESID 28 (C): HA 4.120 4.120 4.730 -0.610
RESID 28 (C): CA 54.400 54.400 58.079 -3.679
RESID 28 (C): CB 19.000 19.000 26.466 -7.466
RESID 28 (C): H 8.910 8.910 8.429 0.481
RESID 29 (C): N 113.300 113.300 119.320 -6.020
RESID 29 (C): HA 5.010 5.010 4.816 0.194
RESID 29 (C): CA 54.300 54.300 56.389 -2.089
RESID 29 (C): H 7.730 7.730 7.690 0.040
RESID 30 (N): HA 4.730 4.730 5.037 -0.307
RESID 30 (N): CB 38.700 38.700 40.071 -1.371
RESID 30 (N): H 8.870 8.870 8.943 -0.073
RESID 31 (A): N 129.400 129.400 126.162 3.238
RESID 31 (A): HA 4.120 4.120 4.337 -0.217
RESID 31 (A): CA 54.400 54.400 54.767 -0.367
RESID 31 (A): CB 19.000 19.000 19.237 -0.237
RESID 31 (A): H 8.890 8.890 8.411 0.479
RESID 32 (A): N 116.400 116.400 118.104 -1.704
RESID 32 (A): HA 4.340 4.340 4.320 0.020
RESID 32 (A): CA 53.800 53.800 53.550 0.250
RESID 32 (A): CB 19.100 19.100 18.887 0.213
RESID 32 (A): H 8.250 8.250 8.399 -0.149
RESID 33 (T): N 104.300 104.300 109.973 -5.673
RESID 33 (T): HA 4.430 4.430 4.394 0.036
RESID 33 (T): CA 60.500 60.500 60.607 -0.107
RESID 33 (T): CB 70.600 70.600 69.451 1.149
RESID 33 (T): H 7.320 7.320 7.354 -0.034
RESID 34 (C): N 123.400 123.400 121.200 2.200
RESID 34 (C): HA 4.170 4.170 4.291 -0.121
RESID 34 (C): CA 56.500 56.500 60.014 -3.514
RESID 34 (C): H 8.710 8.710 8.022 0.688
RESID 35 (K): N 116.900 116.900 117.623 -0.723
RESID 35 (K): HA 4.960 4.960 4.814 0.146
RESID 35 (K): CA 53.900 53.900 55.459 -1.559
RESID 35 (K): CB 35.900 35.900 35.876 0.024
RESID 35 (K): H 7.450 7.450 7.915 -0.465
RESID 36 (L): N 119.300 119.300 116.685 2.615
RESID 36 (L): HA 4.800 4.800 4.615 0.185
RESID 36 (L): CB 42.400 42.400 42.859 -0.459
RESID 36 (L): H 8.290 8.290 8.464 -0.174
RESID 37 (T): HA 4.340 4.340 4.747 -0.407
RESID 37 (T): CA 60.200 60.200 59.494 0.706
RESID 37 (T): CB 67.700 67.700 68.939 -1.239
RESID 37 (T): H 8.380 8.380 8.050 0.330
RESID 38 (P): HA 4.380 4.380 4.147 0.233
RESID 38 (P): CA 64.800 64.800 64.134 0.666
RESID 38 (P): CB 31.500 31.500 31.703 -0.203
RESID 39 (G): N 113.300 113.300 110.931 2.369
RESID 39 (G): CA 45.100 45.100 45.198 -0.098
RESID 39 (G): H 8.830 8.830 8.500 0.330
RESID 40 (S): N 116.700 116.700 115.946 0.754
RESID 40 (S): HA 4.610 4.610 4.857 -0.247
RESID 40 (S): CA 58.800 58.800 56.865 1.935
RESID 40 (S): CB 63.800 63.800 63.889 -0.089
RESID 40 (S): H 8.280 8.280 7.631 0.649
RESID 41 (Q): N 120.600 120.600 126.736 -6.136
RESID 41 (Q): HA 4.110 4.110 4.088 0.022
RESID 41 (Q): CA 55.200 55.200 57.401 -2.201
RESID 41 (Q): CB 31.100 31.100 29.345 1.756
RESID 41 (Q): H 9.190 9.190 7.964 1.226
RESID 42 (C): N 113.200 113.200 113.382 -0.182
RESID 42 (C): HA 4.630 4.630 4.622 0.008
RESID 42 (C): CA 53.700 53.700 56.725 -3.025
RESID 42 (C): CB 45.500 45.500 30.499 15.001
RESID 42 (C): H 7.710 7.710 7.308 0.402
RESID 43 (N): N 114.200 114.200 118.002 -3.802
RESID 43 (N): HA 4.940 4.940 4.654 0.286
RESID 43 (N): CA 53.000 53.000 54.275 -1.275
RESID 43 (N): CB 39.300 39.300 39.403 -0.103
RESID 43 (N): H 8.870 8.870 8.790 0.080
RESID 44 (Y): N 118.400 118.400 113.076 5.324
RESID 44 (Y): HA 4.850 4.850 4.613 0.237
RESID 44 (Y): CA 55.300 55.300 57.206 -1.906
RESID 44 (Y): CB 40.700 40.700 39.812 0.888
RESID 44 (Y): H 7.840 7.840 7.106 0.734
RESID 45 (G): N 110.600 110.600 107.579 3.021
RESID 45 (G): CA 44.000 44.000 44.830 -0.830
RESID 45 (G): H 7.960 7.960 8.033 -0.073
RESID 46 (E): N 120.700 120.700 119.080 1.620
RESID 46 (E): HA 4.280 4.280 4.056 0.224
RESID 46 (E): CA 58.500 58.500 59.910 -1.410
RESID 46 (E): CB 29.300 29.300 30.006 -0.706
RESID 46 (E): H 9.160 9.160 8.448 0.712
RESID 47 (C): N 112.400 112.400 115.838 -3.438
RESID 47 (C): HA 4.850 4.850 4.729 0.121
RESID 47 (C): CA 57.100 57.100 59.266 -2.166
RESID 47 (C): CB 41.200 41.200 26.600 14.600
RESID 47 (C): H 8.510 8.510 7.475 1.035
RESID 48 (C): N 123.200 123.200 120.857 2.343
RESID 48 (C): HA 5.160 5.160 4.933 0.227
RESID 48 (C): CA 54.700 54.700 60.501 -5.801
RESID 48 (C): CB 45.700 45.700 27.893 17.807
RESID 48 (C): H 7.810 7.810 8.137 -0.327
RESID 49 (D): N 127.400 127.400 126.492 0.908
RESID 49 (D): HA 4.890 4.890 5.030 -0.140
RESID 49 (D): CA 53.500 53.500 54.255 -0.755
RESID 49 (D): CB 42.400 42.400 43.924 -1.524
RESID 49 (D): H 9.670 9.670 8.925 0.745
RESID 50 (Q): N 127.000 127.000 123.147 3.853
RESID 50 (Q): HA 3.940 3.940 4.006 -0.066
RESID 50 (Q): CA 56.800 56.800 58.627 -1.827
RESID 50 (Q): CB 26.500 26.500 28.101 -1.601
RESID 50 (Q): H 9.450 9.450 8.960 0.490
RESID 51 (C): N 106.100 106.100 118.751 -12.651
RESID 51 (C): HA 4.760 4.760 4.670 0.090
RESID 51 (C): CB 43.200 43.200 27.979 15.221
RESID 51 (C): H 8.700 8.700 8.300 0.400
RESID 52 (R): N 121.000 121.000 118.444 2.556
RESID 52 (R): HA 4.690 4.690 4.485 0.205
RESID 52 (R): CA 55.400 55.400 54.676 0.724
RESID 52 (R): CB 33.100 33.100 34.926 -1.826
RESID 52 (R): H 7.960 7.960 7.777 0.183
RESID 53 (F): N 120.300 120.300 119.415 0.885
RESID 53 (F): HA 5.050 5.050 5.305 -0.255
RESID 53 (F): CA 56.100 56.100 55.922 0.178
RESID 53 (F): CB 38.200 38.200 39.734 -1.534
RESID 53 (F): H 8.400 8.400 8.389 0.011
RESID 54 (K): N 123.300 123.300 125.007 -1.707
RESID 54 (K): HA 4.250 4.250 4.219 0.031
RESID 54 (K): CA 57.500 57.500 56.495 1.005
RESID 54 (K): CB 34.300 34.300 32.903 1.397
RESID 54 (K): H 8.540 8.540 9.008 -0.468
RESID 55 (K): N 119.400 119.400 125.298 -5.898
RESID 55 (K): HA 4.110 4.110 4.032 0.078
RESID 55 (K): CA 56.500 56.500 56.853 -0.353
RESID 55 (K): CB 33.400 33.400 33.292 0.108
RESID 55 (K): H 8.440 8.440 8.597 -0.157
RESID 56 (A): N 126.700 126.700 128.317 -1.617
RESID 56 (A): HA 3.920 3.920 3.961 -0.041
RESID 56 (A): CA 52.900 52.900 53.679 -0.779
RESID 56 (A): CB 18.100 18.100 18.617 -0.517
RESID 56 (A): H 8.930 8.930 8.651 0.279
RESID 57 (G): N 109.300 109.300 111.117 -1.817
RESID 57 (G): CA 45.100 45.100 44.795 0.305
RESID 57 (G): H 8.460 8.460 8.435 0.025
RESID 58 (T): N 117.200 117.200 120.235 -3.035
RESID 58 (T): HA 4.260 4.260 4.416 -0.156
RESID 58 (T): CA 63.300 63.300 63.740 -0.440
RESID 58 (T): CB 69.600 69.600 69.409 0.191
RESID 58 (T): H 7.660 7.660 7.768 -0.108
RESID 59 (V): N 130.400 130.400 128.565 1.835
RESID 59 (V): HA 3.900 3.900 4.081 -0.181
RESID 59 (V): CA 64.400 64.400 61.951 2.449
RESID 59 (V): CB 31.900 31.900 31.813 0.087
RESID 59 (V): H 9.190 9.190 8.863 0.327
RESID 60 (C): N 121.800 121.800 126.680 -4.880
RESID 60 (C): HA 5.050 5.050 4.621 0.429
RESID 60 (C): CA 54.400 54.400 58.413 -4.013
RESID 60 (C): CB 43.000 43.000 28.025 14.975
RESID 60 (C): H 9.130 9.130 8.493 0.637
RESID 61 (R): N 124.100 124.100 118.705 5.395
RESID 61 (R): HA 4.360 4.360 4.640 -0.280
RESID 61 (R): CA 56.800 56.800 55.409 1.391
RESID 61 (R): CB 32.800 32.800 34.705 -1.905
RESID 61 (R): H 7.580 7.580 7.421 0.159
RESID 62 (I): N 126.200 126.200 115.920 10.280
RESID 62 (I): HA 4.090 4.090 4.612 -0.522
RESID 62 (I): CA 60.300 60.300 61.273 -0.973
RESID 62 (I): CB 38.700 38.700 40.676 -1.976
RESID 62 (I): H 8.490 8.490 8.456 0.034
RESID 63 (A): N 129.400 129.400 131.810 -2.410
RESID 63 (A): HA 4.310 4.310 4.449 -0.139
RESID 63 (A): CA 51.900 51.900 54.110 -2.210
RESID 63 (A): CB 20.600 20.600 19.165 1.435
RESID 63 (A): H 8.100 8.100 8.572 -0.472
RESID 64 (R): N 120.500 120.500 120.890 -0.390
RESID 64 (R): HA 4.290 4.290 4.496 -0.206
RESID 64 (R): CA 56.200 56.200 55.896 0.304
RESID 64 (R): CB 30.500 30.500 30.183 0.317
RESID 64 (R): H 8.140 8.140 8.764 -0.624
RESID 65 (G): N 110.500 110.500 112.240 -1.740
RESID 65 (G): CA 45.100 45.100 44.542 0.558
RESID 65 (G): H 8.040 8.040 8.311 -0.271
RESID 66 (D): N 120.700 120.700 119.460 1.240
RESID 66 (D): HA 4.610 4.610 4.575 0.035
RESID 66 (D): CA 53.300 53.300 54.142 -0.842
RESID 66 (D): CB 37.600 37.600 41.199 -3.599
RESID 66 (D): H 8.380 8.380 7.068 1.312
RESID 67 (W): N 120.100 120.100 123.530 -3.430
RESID 67 (W): HA 4.760 4.760 5.143 -0.383
RESID 67 (W): CA 57.200 57.200 58.134 -0.934
RESID 67 (W): CB 29.100 29.100 29.827 -0.727
RESID 67 (W): H 7.950 7.950 7.955 -0.005
RESID 68 (N): N 118.400 118.400 117.339 1.061
RESID 68 (N): HA 4.790 4.790 4.958 -0.168
RESID 68 (N): CA 52.800 52.800 53.687 -0.887
RESID 68 (N): CB 39.300 39.300 40.406 -1.106
RESID 68 (N): H 8.180 8.180 8.872 -0.692
RESID 69 (D): N 118.500 118.500 118.121 0.379
RESID 69 (D): HA 4.620 4.620 4.545 0.075
RESID 69 (D): CA 53.200 53.200 56.357 -3.157
RESID 69 (D): CB 38.000 38.000 41.224 -3.224
RESID 69 (D): H 8.130 8.130 8.381 -0.251
RESID 70 (D): N 120.500 120.500 120.763 -0.263
RESID 70 (D): HA 5.100 5.100 5.274 -0.174
RESID 70 (D): CA 52.500 52.500 52.865 -0.365
RESID 70 (D): CB 42.600 42.600 42.954 -0.354
RESID 70 (D): H 8.140 8.140 8.072 0.068
RESID 71 (Y): N 118.900 118.900 123.489 -4.589
RESID 71 (Y): HA 5.210 5.210 5.123 0.087
RESID 71 (Y): CA 56.300 56.300 57.007 -0.707
RESID 71 (Y): CB 42.200 42.200 42.780 -0.580
RESID 71 (Y): H 8.450 8.450 8.275 0.175
RESID 72 (C): N 119.800 119.800 121.059 -1.259
RESID 72 (C): HA 4.900 4.900 4.492 0.408
RESID 72 (C): CA 53.400 53.400 60.501 -7.101
RESID 72 (C): CB 37.200 37.200 28.387 8.813
RESID 72 (C): H 9.330 9.330 8.885 0.445
RESID 73 (T): N 112.700 112.700 112.762 -0.062
RESID 73 (T): HA 4.430 4.430 4.418 0.012
RESID 73 (T): CA 62.300 62.300 61.462 0.838
RESID 73 (T): CB 71.300 71.300 69.990 1.310
RESID 73 (T): H 9.980 9.980 8.652 1.328
RESID 74 (G): N 111.500 111.500 111.670 -0.170
RESID 74 (G): CA 45.300 45.300 46.538 -1.238
RESID 74 (G): H 8.580 8.580 8.387 0.193
RESID 75 (K): N 115.900 115.900 114.814 1.086
RESID 75 (K): HA 4.140 4.140 4.645 -0.505
RESID 75 (K): CA 54.800 54.800 55.883 -1.083
RESID 75 (K): CB 34.200 34.200 34.312 -0.112
RESID 75 (K): H 7.900 7.900 7.420 0.480
RESID 76 (S): N 111.000 111.000 112.868 -1.868
RESID 76 (S): HA 4.160 4.160 4.015 0.145
RESID 76 (S): CA 61.400 61.400 56.574 4.826
RESID 76 (S): CB 64.300 64.300 64.596 -0.296
RESID 76 (S): H 6.520 6.520 6.919 -0.399
RESID 77 (S): N 117.100 117.100 115.785 1.315
RESID 77 (S): HA 4.220 4.220 4.264 -0.044
RESID 77 (S): CA 59.800 59.800 58.705 1.095
RESID 77 (S): CB 64.400 64.400 63.773 0.627
RESID 77 (S): H 9.030 9.030 8.278 0.752
RESID 78 (D): N 122.100 122.100 121.712 0.388
RESID 78 (D): HA 4.930 4.930 4.691 0.239
RESID 78 (D): CA 52.400 52.400 53.469 -1.069
RESID 78 (D): CB 40.800 40.800 44.063 -3.263
RESID 78 (D): H 8.340 8.340 7.514 0.826
RESID 79 (C): N 122.200 122.200 121.425 0.775
RESID 79 (C): HA 5.320 5.320 4.924 0.396
RESID 79 (C): CA 52.000 52.000 55.509 -3.509
RESID 79 (C): CB 39.300 39.300 28.358 10.942
RESID 79 (C): H 8.960 8.960 8.560 0.400
RESID 80 (P): HA 4.410 4.410 4.594 -0.184
RESID 80 (P): CA 63.500 63.500 63.074 0.426
RESID 80 (P): CB 32.400 32.400 32.248 0.152
RESID 81 (W): N 120.500 120.500 121.375 -0.875
RESID 81 (W): HA 4.550 4.550 4.656 -0.106
RESID 81 (W): CA 56.400 56.400 53.979 2.421
RESID 81 (W): CB 29.500 29.500 28.272 1.228
RESID 81 (W): H 8.400 8.400 8.402 -0.002
RESID 82 (N): N 120.400 120.400 115.437 4.963
RESID 82 (N): HA 4.750 4.750 4.432 0.318
RESID 82 (N): CA 53.100 53.100 53.763 -0.663
RESID 82 (N): CB 39.000 39.000 36.447 2.553
RESID 82 (N): H 8.040 8.040 8.420 -0.380
N HA C CA CB H
RESID 3 (P): ----- 0.093 ----- 0.414 -0.589 -----
RESID 4 (V): -3.360 0.063 ----- -0.475 0.877 -0.058
RESID 5 (C): -7.532 0.226 ----- -4.858 ----- -0.047
RESID 6 (G): -3.308 ----- ----- 1.621 ----- 0.070
RESID 7 (N): 3.511 0.421 ----- -0.594 -0.547 0.095
RESID 8 (K): -1.606 0.268 ----- -0.272 1.850 -0.273
RESID 9 (I): 15.613 0.260 ----- -1.227 0.323 0.150
RESID 10 (L): 3.416 -0.156 ----- 0.570 0.348 -0.157
RESID 11 (E): 6.370 0.324 ----- -1.051 -0.140 0.406
RESID 12 (Q): 2.523 -0.265 ----- 0.492 -0.738 0.469
RESID 13 (G): 4.816 ----- ----- 0.215 ----- -0.037
RESID 14 (E): 3.410 0.299 ----- -1.339 0.059 -0.109
RESID 15 (D): -1.478 0.459 ----- -3.289 -2.216 0.077
RESID 16 (C): ----- -0.070 ----- ----- ----- 0.773
RESID 17 (D): -5.979 0.332 ----- -2.411 -0.628 -0.632
RESID 18 (C): ----- 0.743 ----- ----- 14.986 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.513
RESID 20 (S): ----- 0.505 ----- -0.809 0.467 -0.696
RESID 21 (P): ----- 0.085 ----- -1.748 0.463 -----
RESID 22 (A): -0.544 0.100 ----- 0.115 0.164 -0.182
RESID 23 (N): 5.519 -0.269 ----- 1.139 -0.823 -0.124
RESID 24 (C): ----- 0.340 ----- ----- ----- 0.789
RESID 25 (Q): ----- 0.545 ----- ----- ----- -0.348
RESID 26 (D): ----- 0.151 ----- ----- ----- 0.048
RESID 27 (R): ----- 0.233 ----- -2.763 ----- 0.452
RESID 28 (C): ----- -0.610 ----- -3.679 -7.466 0.481
RESID 29 (C): -6.020 0.194 ----- -2.089 ----- 0.040
RESID 30 (N): ----- -0.307 ----- ----- -1.371 -0.073
RESID 31 (A): 3.238 -0.217 ----- -0.367 -0.237 0.479
RESID 32 (A): -1.704 0.020 ----- 0.250 0.213 -0.149
RESID 33 (T): -5.673 0.036 ----- -0.107 1.149 -0.034
RESID 34 (C): 2.200 -0.121 ----- -3.514 ----- 0.688
RESID 35 (K): -0.723 0.146 ----- -1.559 0.024 -0.465
RESID 36 (L): 2.615 0.185 ----- ----- -0.459 -0.174
RESID 37 (T): ----- -0.407 ----- 0.706 -1.239 0.330
RESID 38 (P): ----- 0.233 ----- 0.666 -0.203 -----
RESID 39 (G): 2.369 ----- ----- -0.098 ----- 0.330
RESID 40 (S): 0.754 -0.247 ----- 1.935 -0.089 0.649
RESID 41 (Q): -6.136 0.022 ----- -2.201 1.756 1.226
RESID 42 (C): -0.182 0.008 ----- -3.025 15.001 0.402
RESID 43 (N): -3.802 0.286 ----- -1.275 -0.103 0.080
RESID 44 (Y): 5.324 0.237 ----- -1.906 0.888 0.734
RESID 45 (G): 3.021 ----- ----- -0.830 ----- -0.073
RESID 46 (E): 1.620 0.224 ----- -1.410 -0.706 0.712
RESID 47 (C): -3.438 0.121 ----- -2.166 14.600 1.035
RESID 48 (C): 2.343 0.227 ----- -5.801 17.807 -0.327
RESID 49 (D): 0.908 -0.140 ----- -0.755 -1.524 0.745
RESID 50 (Q): 3.853 -0.066 ----- -1.827 -1.601 0.490
RESID 51 (C): -12.651 0.090 ----- ----- 15.221 0.400
RESID 52 (R): 2.556 0.205 ----- 0.724 -1.826 0.183
RESID 53 (F): 0.885 -0.255 ----- 0.178 -1.534 0.011
RESID 54 (K): -1.707 0.031 ----- 1.005 1.397 -0.468
RESID 55 (K): -5.898 0.078 ----- -0.353 0.108 -0.157
RESID 56 (A): -1.617 -0.041 ----- -0.779 -0.517 0.279
RESID 57 (G): -1.817 ----- ----- 0.305 ----- 0.025
RESID 58 (T): -3.035 -0.156 ----- -0.440 0.191 -0.108
RESID 59 (V): 1.835 -0.181 ----- 2.449 0.087 0.327
RESID 60 (C): -4.880 0.429 ----- -4.013 14.975 0.637
RESID 61 (R): 5.395 -0.280 ----- 1.391 -1.905 0.159
RESID 62 (I): 10.280 -0.522 ----- -0.973 -1.976 0.034
RESID 63 (A): -2.410 -0.139 ----- -2.210 1.435 -0.472
RESID 64 (R): -0.390 -0.206 ----- 0.304 0.317 -0.624
RESID 65 (G): -1.740 ----- ----- 0.558 ----- -0.271
RESID 66 (D): 1.240 0.035 ----- -0.842 -3.599 1.312
RESID 67 (W): -3.430 -0.383 ----- -0.934 -0.727 -0.005
RESID 68 (N): 1.061 -0.168 ----- -0.887 -1.106 -0.692
RESID 69 (D): 0.379 0.075 ----- -3.157 -3.224 -0.251
RESID 70 (D): -0.263 -0.174 ----- -0.365 -0.354 0.068
RESID 71 (Y): -4.589 0.087 ----- -0.707 -0.580 0.175
RESID 72 (C): -1.259 0.408 ----- -7.101 8.813 0.445
RESID 73 (T): -0.062 0.012 ----- 0.838 1.310 1.328
RESID 74 (G): -0.170 ----- ----- -1.238 ----- 0.193
RESID 75 (K): 1.086 -0.505 ----- -1.083 -0.112 0.480
RESID 76 (S): -1.868 0.145 ----- 4.826 -0.296 -0.399
RESID 77 (S): 1.315 -0.044 ----- 1.095 0.627 0.752
RESID 78 (D): 0.388 0.239 ----- -1.069 -3.263 0.826
RESID 79 (C): 0.775 0.396 ----- -3.509 10.942 0.400
RESID 80 (P): ----- -0.184 ----- 0.426 0.152 -----
RESID 81 (W): -0.875 -0.106 ----- 2.421 1.228 -0.002
RESID 82 (N): 4.963 0.318 ----- -0.663 2.553 -0.380
DATA CS_STAT_INFO N RMS: 4.272 ppm Count: 65 Average Difference: -0.084 +/- 4.304 ppm
DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 89 Average Difference: -0.105 +/- 0.296 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 2.066 ppm Count: 72 Average Difference: 0.821 +/- 1.909 ppm
DATA CS_STAT_INFO CB RMS: 5.234 ppm Count: 65 Average Difference: -1.347 +/- 5.097 ppm
DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 75 Average Difference: -0.153 +/- 0.466 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.855 -0.035
RESID 2 (P): CA 61.900 61.900 61.897 0.003
RESID 2 (P): CB 30.700 30.700 32.050 -1.350
RESID 3 (P): HA 4.540 4.540 4.478 0.062
RESID 3 (P): CA 62.900 62.900 62.473 0.427
RESID 3 (P): CB 32.100 32.100 32.797 -0.697
RESID 4 (V): N 121.900 121.900 125.003 -3.103
RESID 4 (V): HA 4.200 4.200 4.189 0.011
RESID 4 (V): CA 62.300 62.300 61.821 0.479
RESID 4 (V): CB 32.800 32.800 31.900 0.900
RESID 4 (V): H 8.330 8.330 8.430 -0.100
RESID 5 (C): N 120.900 120.900 127.347 -6.447
RESID 5 (C): HA 4.700 4.700 4.399 0.301
RESID 5 (C): CA 53.600 53.600 59.002 -5.402
RESID 5 (C): H 8.500 8.500 8.609 -0.109
RESID 6 (G): N 110.200 110.200 113.844 -3.644
RESID 6 (G): CA 46.300 46.300 44.697 1.603
RESID 6 (G): H 8.490 8.490 8.403 0.087
RESID 7 (N): N 120.100 120.100 117.248 2.852
RESID 7 (N): HA 4.730 4.730 4.365 0.365
RESID 7 (N): CA 53.200 53.200 54.692 -1.492
RESID 7 (N): CB 38.700 38.700 39.431 -0.731
RESID 7 (N): H 8.320 8.320 8.190 0.130
RESID 8 (K): N 121.300 121.300 121.630 -0.330
RESID 8 (K): HA 4.340 4.340 4.333 0.007
RESID 8 (K): CA 56.600 56.600 57.080 -0.480
RESID 8 (K): CB 32.900 32.900 31.391 1.509
RESID 8 (K): H 8.260 8.260 8.434 -0.174
RESID 9 (I): N 136.600 136.600 122.597 14.003
RESID 9 (I): HA 4.140 4.140 3.959 0.181
RESID 9 (I): CA 61.300 61.300 62.196 -0.896
RESID 9 (I): CB 38.200 38.200 37.744 0.456
RESID 9 (I): H 8.150 8.150 8.105 0.045
RESID 10 (L): N 125.700 125.700 121.882 3.818
RESID 10 (L): HA 4.420 4.420 4.469 -0.049
RESID 10 (L): CA 55.200 55.200 55.555 -0.355
RESID 10 (L): CB 42.300 42.300 40.568 1.732
RESID 10 (L): H 8.230 8.230 8.490 -0.260
RESID 11 (E): N 120.600 120.600 114.196 6.404
RESID 11 (E): HA 4.470 4.470 4.178 0.292
RESID 11 (E): CA 55.500 55.500 56.670 -1.171
RESID 11 (E): CB 28.900 28.900 27.807 1.093
RESID 11 (E): H 8.250 8.250 7.931 0.319
RESID 12 (Q): N 121.600 121.600 118.266 3.334
RESID 12 (Q): HA 4.350 4.350 4.585 -0.235
RESID 12 (Q): CA 56.600 56.600 56.364 0.236
RESID 12 (Q): CB 29.200 29.200 30.294 -1.094
RESID 12 (Q): H 8.460 8.460 8.007 0.453
RESID 13 (G): N 110.700 110.700 108.813 1.887
RESID 13 (G): CA 45.700 45.700 46.500 -0.800
RESID 13 (G): H 8.660 8.660 8.641 0.019
RESID 14 (E): N 118.900 118.900 112.962 5.938
RESID 14 (E): HA 4.530 4.530 4.187 0.343
RESID 14 (E): CA 55.600 55.600 56.708 -1.108
RESID 14 (E): CB 29.700 29.700 29.947 -0.247
RESID 14 (E): H 8.230 8.230 8.167 0.063
RESID 15 (D): N 118.400 118.400 120.627 -2.227
RESID 15 (D): HA 4.990 4.990 4.485 0.505
RESID 15 (D): CA 53.500 53.500 57.034 -3.534
RESID 15 (D): CB 39.700 39.700 41.923 -2.223
RESID 15 (D): H 8.330 8.330 7.999 0.331
RESID 16 (C): HA 4.340 4.340 4.450 -0.110
RESID 16 (C): H 8.510 8.510 8.143 0.367
RESID 17 (D): N 116.700 116.700 122.720 -6.020
RESID 17 (D): HA 4.740 4.740 4.265 0.475
RESID 17 (D): CA 53.100 53.100 55.558 -2.458
RESID 17 (D): CB 38.600 38.600 39.392 -0.792
RESID 17 (D): H 8.180 8.180 8.787 -0.607
RESID 18 (C): HA 4.730 4.730 4.020 0.710
RESID 18 (C): CB 41.900 41.900 26.683 15.217
RESID 19 (G): H 8.220 8.220 8.770 -0.550
RESID 20 (S): HA 4.920 4.920 4.415 0.505
RESID 20 (S): CA 55.700 55.700 57.437 -1.736
RESID 20 (S): CB 63.500 63.500 63.090 0.410
RESID 20 (S): H 7.830 7.830 8.418 -0.588
RESID 21 (P): HA 4.240 4.240 4.250 -0.010
RESID 21 (P): CA 63.400 63.400 64.773 -1.373
RESID 21 (P): CB 31.800 31.800 31.392 0.408
RESID 22 (A): N 119.900 119.900 115.732 4.168
RESID 22 (A): HA 4.220 4.220 4.105 0.115
RESID 22 (A): CA 54.200 54.200 54.182 0.018
RESID 22 (A): CB 18.500 18.500 19.039 -0.539
RESID 22 (A): H 8.180 8.180 7.957 0.223
RESID 23 (N): N 116.300 116.300 112.861 3.439
RESID 23 (N): HA 4.670 4.670 4.893 -0.223
RESID 23 (N): CA 53.200 53.200 53.043 0.157
RESID 23 (N): CB 39.300 39.300 40.043 -0.743
RESID 23 (N): H 7.960 7.960 8.230 -0.270
RESID 24 (C): HA 4.720 4.720 4.259 0.461
RESID 24 (C): H 8.510 8.510 7.444 1.066
RESID 25 (Q): HA 4.460 4.460 3.934 0.526
RESID 25 (Q): H 8.320 8.320 8.466 -0.146
RESID 26 (D): HA 4.740 4.740 4.693 0.047
RESID 26 (D): H 8.580 8.580 8.528 0.052
RESID 27 (R): HA 4.680 4.680 4.296 0.384
RESID 27 (R): CA 54.700 54.700 57.511 -2.811
RESID 27 (R): H 8.550 8.550 8.561 -0.011
RESID 28 (C): HA 4.120 4.120 4.852 -0.732
RESID 28 (C): CA 54.400 54.400 57.584 -3.184
RESID 28 (C): CB 19.000 19.000 26.352 -7.353
RESID 28 (C): H 8.910 8.910 8.170 0.740
RESID 29 (C): N 113.300 113.300 120.966 -7.666
RESID 29 (C): HA 5.010 5.010 4.661 0.349
RESID 29 (C): CA 54.300 54.300 58.475 -4.175
RESID 29 (C): H 7.730 7.730 8.247 -0.517
RESID 30 (N): HA 4.730 4.730 5.057 -0.327
RESID 30 (N): CB 38.700 38.700 39.959 -1.259
RESID 30 (N): H 8.870 8.870 8.953 -0.083
RESID 31 (A): N 129.400 129.400 126.453 2.947
RESID 31 (A): HA 4.120 4.120 4.325 -0.205
RESID 31 (A): CA 54.400 54.400 54.548 -0.148
RESID 31 (A): CB 19.000 19.000 19.113 -0.113
RESID 31 (A): H 8.890 8.890 8.565 0.325
RESID 32 (A): N 116.400 116.400 117.836 -1.436
RESID 32 (A): HA 4.340 4.340 4.313 0.027
RESID 32 (A): CA 53.800 53.800 53.614 0.186
RESID 32 (A): CB 19.100 19.100 18.951 0.149
RESID 32 (A): H 8.250 8.250 8.346 -0.096
RESID 33 (T): N 104.300 104.300 110.317 -6.017
RESID 33 (T): HA 4.430 4.430 4.393 0.037
RESID 33 (T): CA 60.500 60.500 60.907 -0.407
RESID 33 (T): CB 70.600 70.600 69.472 1.128
RESID 33 (T): H 7.320 7.320 7.393 -0.073
RESID 34 (C): N 123.400 123.400 121.243 2.157
RESID 34 (C): HA 4.170 4.170 4.264 -0.094
RESID 34 (C): CA 56.500 56.500 59.943 -3.443
RESID 34 (C): H 8.710 8.710 8.185 0.525
RESID 35 (K): N 116.900 116.900 117.814 -0.914
RESID 35 (K): HA 4.960 4.960 4.850 0.110
RESID 35 (K): CA 53.900 53.900 55.409 -1.509
RESID 35 (K): CB 35.900 35.900 35.991 -0.091
RESID 35 (K): H 7.450 7.450 7.779 -0.329
RESID 36 (L): N 119.300 119.300 118.270 1.030
RESID 36 (L): HA 4.800 4.800 4.885 -0.085
RESID 36 (L): CB 42.400 42.400 43.168 -0.768
RESID 36 (L): H 8.290 8.290 8.424 -0.134
RESID 37 (T): HA 4.340 4.340 4.703 -0.363
RESID 37 (T): CA 60.200 60.200 59.370 0.830
RESID 37 (T): CB 67.700 67.700 68.577 -0.877
RESID 37 (T): H 8.380 8.380 8.084 0.296
RESID 38 (P): HA 4.380 4.380 4.236 0.144
RESID 38 (P): CA 64.800 64.800 64.715 0.085
RESID 38 (P): CB 31.500 31.500 31.417 0.083
RESID 39 (G): N 113.300 113.300 111.619 1.681
RESID 39 (G): CA 45.100 45.100 45.281 -0.181
RESID 39 (G): H 8.830 8.830 8.516 0.314
RESID 40 (S): N 116.700 116.700 118.399 -1.699
RESID 40 (S): HA 4.610 4.610 4.377 0.233
RESID 40 (S): CA 58.800 58.800 59.078 -0.278
RESID 40 (S): CB 63.800 63.800 63.079 0.721
RESID 40 (S): H 8.280 8.280 7.746 0.534
RESID 41 (Q): N 120.600 120.600 125.047 -4.447
RESID 41 (Q): HA 4.110 4.110 4.096 0.014
RESID 41 (Q): CA 55.200 55.200 57.220 -2.020
RESID 41 (Q): CB 31.100 31.100 29.189 1.911
RESID 41 (Q): H 9.190 9.190 7.832 1.358
RESID 42 (C): N 113.200 113.200 111.961 1.239
RESID 42 (C): HA 4.630 4.630 4.752 -0.122
RESID 42 (C): CA 53.700 53.700 56.308 -2.608
RESID 42 (C): CB 45.500 45.500 31.112 14.388
RESID 42 (C): H 7.710 7.710 7.524 0.186
RESID 43 (N): N 114.200 114.200 119.072 -4.872
RESID 43 (N): HA 4.940 4.940 4.760 0.180
RESID 43 (N): CA 53.000 53.000 54.674 -1.674
RESID 43 (N): CB 39.300 39.300 38.803 0.497
RESID 43 (N): H 8.870 8.870 8.717 0.153
RESID 44 (Y): N 118.400 118.400 113.468 4.932
RESID 44 (Y): HA 4.850 4.850 4.604 0.246
RESID 44 (Y): CA 55.300 55.300 57.458 -2.158
RESID 44 (Y): CB 40.700 40.700 39.415 1.285
RESID 44 (Y): H 7.840 7.840 7.099 0.741
RESID 45 (G): N 110.600 110.600 107.348 3.252
RESID 45 (G): CA 44.000 44.000 44.928 -0.928
RESID 45 (G): H 7.960 7.960 7.868 0.092
RESID 46 (E): N 120.700 120.700 119.764 0.936
RESID 46 (E): HA 4.280 4.280 4.229 0.051
RESID 46 (E): CA 58.500 58.500 58.771 -0.271
RESID 46 (E): CB 29.300 29.300 29.998 -0.698
RESID 46 (E): H 9.160 9.160 8.640 0.520
RESID 47 (C): N 112.400 112.400 117.449 -5.049
RESID 47 (C): HA 4.850 4.850 4.695 0.155
RESID 47 (C): CA 57.100 57.100 58.462 -1.362
RESID 47 (C): CB 41.200 41.200 25.869 15.331
RESID 47 (C): H 8.510 8.510 7.635 0.875
RESID 48 (C): N 123.200 123.200 121.272 1.928
RESID 48 (C): HA 5.160 5.160 5.092 0.068
RESID 48 (C): CA 54.700 54.700 59.820 -5.120
RESID 48 (C): CB 45.700 45.700 29.929 15.771
RESID 48 (C): H 7.810 7.810 7.725 0.085
RESID 49 (D): N 127.400 127.400 124.388 3.012
RESID 49 (D): HA 4.890 4.890 4.992 -0.102
RESID 49 (D): CA 53.500 53.500 54.020 -0.520
RESID 49 (D): CB 42.400 42.400 43.474 -1.074
RESID 49 (D): H 9.670 9.670 8.487 1.183
RESID 50 (Q): N 127.000 127.000 120.750 6.250
RESID 50 (Q): HA 3.940 3.940 3.948 -0.008
RESID 50 (Q): CA 56.800 56.800 59.093 -2.293
RESID 50 (Q): CB 26.500 26.500 27.544 -1.044
RESID 50 (Q): H 9.450 9.450 8.787 0.663
RESID 51 (C): N 106.100 106.100 118.039 -11.939
RESID 51 (C): HA 4.760 4.760 4.851 -0.091
RESID 51 (C): CB 43.200 43.200 28.330 14.870
RESID 51 (C): H 8.700 8.700 8.238 0.462
RESID 52 (R): N 121.000 121.000 119.031 1.969
RESID 52 (R): HA 4.690 4.690 4.444 0.246
RESID 52 (R): CA 55.400 55.400 55.314 0.086
RESID 52 (R): CB 33.100 33.100 34.404 -1.304
RESID 52 (R): H 7.960 7.960 7.836 0.124
RESID 53 (F): N 120.300 120.300 119.858 0.442
RESID 53 (F): HA 5.050 5.050 5.359 -0.309
RESID 53 (F): CA 56.100 56.100 56.446 -0.346
RESID 53 (F): CB 38.200 38.200 39.452 -1.252
RESID 53 (F): H 8.400 8.400 8.439 -0.039
RESID 54 (K): N 123.300 123.300 125.005 -1.705
RESID 54 (K): HA 4.250 4.250 4.164 0.086
RESID 54 (K): CA 57.500 57.500 56.666 0.834
RESID 54 (K): CB 34.300 34.300 32.416 1.884
RESID 54 (K): H 8.540 8.540 8.804 -0.264
RESID 55 (K): N 119.400 119.400 125.074 -5.674
RESID 55 (K): HA 4.110 4.110 4.013 0.097
RESID 55 (K): CA 56.500 56.500 56.848 -0.348
RESID 55 (K): CB 33.400 33.400 33.260 0.140
RESID 55 (K): H 8.440 8.440 8.324 0.116
RESID 56 (A): N 126.700 126.700 128.243 -1.543
RESID 56 (A): HA 3.920 3.920 3.977 -0.057
RESID 56 (A): CA 52.900 52.900 53.696 -0.796
RESID 56 (A): CB 18.100 18.100 18.465 -0.365
RESID 56 (A): H 8.930 8.930 8.712 0.218
RESID 57 (G): N 109.300 109.300 111.502 -2.202
RESID 57 (G): CA 45.100 45.100 44.871 0.229
RESID 57 (G): H 8.460 8.460 8.447 0.013
RESID 58 (T): N 117.200 117.200 120.289 -3.089
RESID 58 (T): HA 4.260 4.260 4.457 -0.197
RESID 58 (T): CA 63.300 63.300 62.662 0.638
RESID 58 (T): CB 69.600 69.600 68.693 0.907
RESID 58 (T): H 7.660 7.660 7.792 -0.132
RESID 59 (V): N 130.400 130.400 128.415 1.985
RESID 59 (V): HA 3.900 3.900 3.687 0.213
RESID 59 (V): CA 64.400 64.400 62.302 2.098
RESID 59 (V): CB 31.900 31.900 31.566 0.334
RESID 59 (V): H 9.190 9.190 8.704 0.486
RESID 60 (C): N 121.800 121.800 126.686 -4.886
RESID 60 (C): HA 5.050 5.050 4.541 0.509
RESID 60 (C): CA 54.400 54.400 58.297 -3.897
RESID 60 (C): CB 43.000 43.000 27.834 15.166
RESID 60 (C): H 9.130 9.130 8.352 0.778
RESID 61 (R): N 124.100 124.100 118.562 5.538
RESID 61 (R): HA 4.360 4.360 4.430 -0.070
RESID 61 (R): CA 56.800 56.800 55.308 1.492
RESID 61 (R): CB 32.800 32.800 34.184 -1.384
RESID 61 (R): H 7.580 7.580 7.277 0.303
RESID 62 (I): N 126.200 126.200 116.667 9.533
RESID 62 (I): HA 4.090 4.090 4.352 -0.262
RESID 62 (I): CA 60.300 60.300 61.257 -0.957
RESID 62 (I): CB 38.700 38.700 40.815 -2.115
RESID 62 (I): H 8.490 8.490 8.146 0.344
RESID 63 (A): N 129.400 129.400 131.115 -1.715
RESID 63 (A): HA 4.310 4.310 4.419 -0.109
RESID 63 (A): CA 51.900 51.900 54.202 -2.302
RESID 63 (A): CB 20.600 20.600 19.660 0.941
RESID 63 (A): H 8.100 8.100 8.827 -0.727
RESID 64 (R): N 120.500 120.500 121.037 -0.537
RESID 64 (R): HA 4.290 4.290 4.550 -0.260
RESID 64 (R): CA 56.200 56.200 55.914 0.286
RESID 64 (R): CB 30.500 30.500 30.133 0.367
RESID 64 (R): H 8.140 8.140 8.988 -0.848
RESID 65 (G): N 110.500 110.500 112.016 -1.516
RESID 65 (G): CA 45.100 45.100 44.568 0.532
RESID 65 (G): H 8.040 8.040 8.338 -0.298
RESID 66 (D): N 120.700 120.700 119.239 1.461
RESID 66 (D): HA 4.610 4.610 4.616 -0.006
RESID 66 (D): CA 53.300 53.300 54.092 -0.792
RESID 66 (D): CB 37.600 37.600 40.957 -3.357
RESID 66 (D): H 8.380 8.380 7.233 1.147
RESID 67 (W): N 120.100 120.100 123.112 -3.012
RESID 67 (W): HA 4.760 4.760 5.084 -0.324
RESID 67 (W): CA 57.200 57.200 57.861 -0.661
RESID 67 (W): CB 29.100 29.100 29.190 -0.090
RESID 67 (W): H 7.950 7.950 7.740 0.210
RESID 68 (N): N 118.400 118.400 119.452 -1.052
RESID 68 (N): HA 4.790 4.790 4.839 -0.049
RESID 68 (N): CA 52.800 52.800 53.700 -0.900
RESID 68 (N): CB 39.300 39.300 39.104 0.196
RESID 68 (N): H 8.180 8.180 8.172 0.008
RESID 69 (D): N 118.500 118.500 118.154 0.346
RESID 69 (D): HA 4.620 4.620 4.407 0.213
RESID 69 (D): CA 53.200 53.200 56.294 -3.094
RESID 69 (D): CB 38.000 38.000 41.253 -3.253
RESID 69 (D): H 8.130 8.130 8.270 -0.140
RESID 70 (D): N 120.500 120.500 121.294 -0.794
RESID 70 (D): HA 5.100 5.100 5.091 0.009
RESID 70 (D): CA 52.500 52.500 53.720 -1.220
RESID 70 (D): CB 42.600 42.600 42.016 0.584
RESID 70 (D): H 8.140 8.140 8.122 0.018
RESID 71 (Y): N 118.900 118.900 124.068 -5.168
RESID 71 (Y): HA 5.210 5.210 4.910 0.300
RESID 71 (Y): CA 56.300 56.300 57.171 -0.871
RESID 71 (Y): CB 42.200 42.200 42.967 -0.767
RESID 71 (Y): H 8.450 8.450 8.544 -0.094
RESID 72 (C): N 119.800 119.800 121.083 -1.283
RESID 72 (C): HA 4.900 4.900 4.597 0.303
RESID 72 (C): CA 53.400 53.400 58.802 -5.402
RESID 72 (C): CB 37.200 37.200 29.165 8.035
RESID 72 (C): H 9.330 9.330 8.587 0.743
RESID 73 (T): N 112.700 112.700 114.759 -2.059
RESID 73 (T): HA 4.430 4.430 4.442 -0.012
RESID 73 (T): CA 62.300 62.300 61.556 0.744
RESID 73 (T): CB 71.300 71.300 70.187 1.113
RESID 73 (T): H 9.980 9.980 8.812 1.168
RESID 74 (G): N 111.500 111.500 111.767 -0.267
RESID 74 (G): CA 45.300 45.300 46.635 -1.335
RESID 74 (G): H 8.580 8.580 7.811 0.769
RESID 75 (K): N 115.900 115.900 117.311 -1.411
RESID 75 (K): HA 4.140 4.140 4.620 -0.480
RESID 75 (K): CA 54.800 54.800 55.664 -0.864
RESID 75 (K): CB 34.200 34.200 34.285 -0.084
RESID 75 (K): H 7.900 7.900 7.563 0.337
RESID 76 (S): N 111.000 111.000 111.917 -0.917
RESID 76 (S): HA 4.160 4.160 3.791 0.369
RESID 76 (S): CA 61.400 61.400 57.077 4.323
RESID 76 (S): CB 64.300 64.300 64.207 0.093
RESID 76 (S): H 6.520 6.520 7.052 -0.532
RESID 77 (S): N 117.100 117.100 116.132 0.968
RESID 77 (S): HA 4.220 4.220 4.417 -0.197
RESID 77 (S): CA 59.800 59.800 58.836 0.964
RESID 77 (S): CB 64.400 64.400 63.459 0.942
RESID 77 (S): H 9.030 9.030 8.340 0.690
RESID 78 (D): N 122.100 122.100 118.254 3.846
RESID 78 (D): HA 4.930 4.930 4.695 0.235
RESID 78 (D): CA 52.400 52.400 52.415 -0.015
RESID 78 (D): CB 40.800 40.800 43.391 -2.591
RESID 78 (D): H 8.340 8.340 7.543 0.796
RESID 79 (C): N 122.200 122.200 121.244 0.956
RESID 79 (C): HA 5.320 5.320 4.836 0.484
RESID 79 (C): CA 52.000 52.000 55.608 -3.608
RESID 79 (C): CB 39.300 39.300 27.707 11.593
RESID 79 (C): H 8.960 8.960 8.747 0.213
RESID 80 (P): HA 4.410 4.410 4.620 -0.210
RESID 80 (P): CA 63.500 63.500 63.532 -0.032
RESID 80 (P): CB 32.400 32.400 32.827 -0.427
RESID 81 (W): N 120.500 120.500 121.407 -0.907
RESID 81 (W): HA 4.550 4.550 4.747 -0.197
RESID 81 (W): CA 56.400 56.400 58.286 -1.887
RESID 81 (W): CB 29.500 29.500 29.570 -0.070
RESID 81 (W): H 8.400 8.400 8.922 -0.522
RESID 82 (N): N 120.400 120.400 115.107 5.293
RESID 82 (N): HA 4.750 4.750 4.584 0.166
RESID 82 (N): CA 53.100 53.100 53.658 -0.558
RESID 82 (N): CB 39.000 39.000 37.389 1.611
RESID 82 (N): H 8.040 8.040 8.482 -0.442
N HA C CA CB H
RESID 3 (P): ----- 0.062 ----- 0.427 -0.697 -----
RESID 4 (V): -3.103 0.011 ----- 0.479 0.900 -0.100
RESID 5 (C): -6.447 0.301 ----- -5.402 ----- -0.109
RESID 6 (G): -3.644 ----- ----- 1.603 ----- 0.087
RESID 7 (N): 2.852 0.365 ----- -1.492 -0.731 0.130
RESID 8 (K): -0.330 0.007 ----- -0.480 1.509 -0.174
RESID 9 (I): 14.003 0.181 ----- -0.896 0.456 0.045
RESID 10 (L): 3.818 -0.049 ----- -0.355 1.732 -0.260
RESID 11 (E): 6.404 0.292 ----- -1.171 1.093 0.319
RESID 12 (Q): 3.334 -0.235 ----- 0.236 -1.094 0.453
RESID 13 (G): 1.887 ----- ----- -0.800 ----- 0.019
RESID 14 (E): 5.938 0.343 ----- -1.108 -0.247 0.063
RESID 15 (D): -2.227 0.505 ----- -3.534 -2.223 0.331
RESID 16 (C): ----- -0.110 ----- ----- ----- 0.367
RESID 17 (D): -6.020 0.475 ----- -2.458 -0.792 -0.607
RESID 18 (C): ----- 0.710 ----- ----- 15.217 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.550
RESID 20 (S): ----- 0.505 ----- -1.736 0.410 -0.588
RESID 21 (P): ----- -0.010 ----- -1.373 0.408 -----
RESID 22 (A): 4.168 0.115 ----- 0.018 -0.539 0.223
RESID 23 (N): 3.439 -0.223 ----- 0.157 -0.743 -0.270
RESID 24 (C): ----- 0.461 ----- ----- ----- 1.066
RESID 25 (Q): ----- 0.526 ----- ----- ----- -0.146
RESID 26 (D): ----- 0.047 ----- ----- ----- 0.052
RESID 27 (R): ----- 0.384 ----- -2.811 ----- -0.011
RESID 28 (C): ----- -0.732 ----- -3.184 -7.353 0.740
RESID 29 (C): -7.666 0.349 ----- -4.175 ----- -0.517
RESID 30 (N): ----- -0.327 ----- ----- -1.259 -0.083
RESID 31 (A): 2.947 -0.205 ----- -0.148 -0.113 0.325
RESID 32 (A): -1.436 0.027 ----- 0.186 0.149 -0.096
RESID 33 (T): -6.017 0.037 ----- -0.407 1.128 -0.073
RESID 34 (C): 2.157 -0.094 ----- -3.443 ----- 0.525
RESID 35 (K): -0.914 0.110 ----- -1.509 -0.091 -0.329
RESID 36 (L): 1.030 -0.085 ----- ----- -0.768 -0.134
RESID 37 (T): ----- -0.363 ----- 0.830 -0.877 0.296
RESID 38 (P): ----- 0.144 ----- 0.085 0.083 -----
RESID 39 (G): 1.681 ----- ----- -0.181 ----- 0.314
RESID 40 (S): -1.699 0.233 ----- -0.278 0.721 0.534
RESID 41 (Q): -4.447 0.014 ----- -2.020 1.911 1.358
RESID 42 (C): 1.239 -0.122 ----- -2.608 14.388 0.186
RESID 43 (N): -4.872 0.180 ----- -1.674 0.497 0.153
RESID 44 (Y): 4.932 0.246 ----- -2.158 1.285 0.741
RESID 45 (G): 3.252 ----- ----- -0.928 ----- 0.092
RESID 46 (E): 0.936 0.051 ----- -0.271 -0.698 0.520
RESID 47 (C): -5.049 0.155 ----- -1.362 15.331 0.875
RESID 48 (C): 1.928 0.068 ----- -5.120 15.771 0.085
RESID 49 (D): 3.012 -0.102 ----- -0.520 -1.074 1.183
RESID 50 (Q): 6.250 -0.008 ----- -2.293 -1.044 0.663
RESID 51 (C): -11.939 -0.091 ----- ----- 14.870 0.462
RESID 52 (R): 1.969 0.246 ----- 0.086 -1.304 0.124
RESID 53 (F): 0.442 -0.309 ----- -0.346 -1.252 -0.039
RESID 54 (K): -1.705 0.086 ----- 0.834 1.884 -0.264
RESID 55 (K): -5.674 0.097 ----- -0.348 0.140 0.116
RESID 56 (A): -1.543 -0.057 ----- -0.796 -0.365 0.218
RESID 57 (G): -2.202 ----- ----- 0.229 ----- 0.013
RESID 58 (T): -3.089 -0.197 ----- 0.638 0.907 -0.132
RESID 59 (V): 1.985 0.213 ----- 2.098 0.334 0.486
RESID 60 (C): -4.886 0.509 ----- -3.897 15.166 0.778
RESID 61 (R): 5.538 -0.070 ----- 1.492 -1.384 0.303
RESID 62 (I): 9.533 -0.262 ----- -0.957 -2.115 0.344
RESID 63 (A): -1.715 -0.109 ----- -2.302 0.941 -0.727
RESID 64 (R): -0.537 -0.260 ----- 0.286 0.367 -0.848
RESID 65 (G): -1.516 ----- ----- 0.532 ----- -0.298
RESID 66 (D): 1.461 -0.006 ----- -0.792 -3.357 1.147
RESID 67 (W): -3.012 -0.324 ----- -0.661 -0.090 0.210
RESID 68 (N): -1.052 -0.049 ----- -0.900 0.196 0.008
RESID 69 (D): 0.346 0.213 ----- -3.094 -3.253 -0.140
RESID 70 (D): -0.794 0.009 ----- -1.220 0.584 0.018
RESID 71 (Y): -5.168 0.300 ----- -0.871 -0.767 -0.094
RESID 72 (C): -1.283 0.303 ----- -5.402 8.035 0.743
RESID 73 (T): -2.059 -0.012 ----- 0.744 1.113 1.168
RESID 74 (G): -0.267 ----- ----- -1.335 ----- 0.769
RESID 75 (K): -1.411 -0.480 ----- -0.864 -0.084 0.337
RESID 76 (S): -0.917 0.369 ----- 4.323 0.093 -0.532
RESID 77 (S): 0.968 -0.197 ----- 0.964 0.942 0.690
RESID 78 (D): 3.846 0.235 ----- -0.015 -2.591 0.796
RESID 79 (C): 0.956 0.484 ----- -3.608 11.593 0.213
RESID 80 (P): ----- -0.210 ----- -0.032 -0.427 -----
RESID 81 (W): -0.907 -0.197 ----- -1.887 -0.070 -0.522
RESID 82 (N): 5.293 0.166 ----- -0.558 1.611 -0.442
DATA CS_STAT_INFO N RMS: 4.240 ppm Count: 65 Average Difference: -0.031 +/- 4.272 ppm
DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 89 Average Difference: -0.111 +/- 0.294 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.967 ppm Count: 72 Average Difference: 0.966 +/- 1.726 ppm
DATA CS_STAT_INFO CB RMS: 5.126 ppm Count: 65 Average Difference: -1.431 +/- 4.960 ppm
DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 75 Average Difference: -0.168 +/- 0.475 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.503 0.317
RESID 2 (P): CA 61.900 61.900 62.193 -0.293
RESID 2 (P): CB 30.700 30.700 31.831 -1.131
RESID 3 (P): HA 4.540 4.540 4.413 0.127
RESID 3 (P): CA 62.900 62.900 62.433 0.467
RESID 3 (P): CB 32.100 32.100 32.745 -0.645
RESID 4 (V): N 121.900 121.900 124.626 -2.726
RESID 4 (V): HA 4.200 4.200 4.254 -0.054
RESID 4 (V): CA 62.300 62.300 62.491 -0.191
RESID 4 (V): CB 32.800 32.800 32.469 0.331
RESID 4 (V): H 8.330 8.330 8.518 -0.188
RESID 5 (C): N 120.900 120.900 125.048 -4.148
RESID 5 (C): HA 4.700 4.700 4.457 0.243
RESID 5 (C): CA 53.600 53.600 58.607 -5.007
RESID 5 (C): H 8.500 8.500 8.251 0.249
RESID 6 (G): N 110.200 110.200 114.475 -4.275
RESID 6 (G): CA 46.300 46.300 46.240 0.060
RESID 6 (G): H 8.490 8.490 8.632 -0.142
RESID 7 (N): N 120.100 120.100 113.687 6.413
RESID 7 (N): HA 4.730 4.730 4.282 0.448
RESID 7 (N): CA 53.200 53.200 53.247 -0.047
RESID 7 (N): CB 38.700 38.700 38.224 0.476
RESID 7 (N): H 8.320 8.320 8.069 0.251
RESID 8 (K): N 121.300 121.300 123.630 -2.330
RESID 8 (K): HA 4.340 4.340 4.093 0.247
RESID 8 (K): CA 56.600 56.600 56.764 -0.165
RESID 8 (K): CB 32.900 32.900 32.038 0.862
RESID 8 (K): H 8.260 8.260 8.307 -0.047
RESID 9 (I): N 136.600 136.600 122.364 14.236
RESID 9 (I): HA 4.140 4.140 3.950 0.190
RESID 9 (I): CA 61.300 61.300 62.512 -1.212
RESID 9 (I): CB 38.200 38.200 38.106 0.094
RESID 9 (I): H 8.150 8.150 8.011 0.139
RESID 10 (L): N 125.700 125.700 119.682 6.018
RESID 10 (L): HA 4.420 4.420 4.592 -0.172
RESID 10 (L): CA 55.200 55.200 55.288 -0.087
RESID 10 (L): CB 42.300 42.300 40.844 1.456
RESID 10 (L): H 8.230 8.230 8.482 -0.252
RESID 11 (E): N 120.600 120.600 116.394 4.206
RESID 11 (E): HA 4.470 4.470 4.068 0.402
RESID 11 (E): CA 55.500 55.500 56.515 -1.015
RESID 11 (E): CB 28.900 28.900 29.373 -0.473
RESID 11 (E): H 8.250 8.250 8.069 0.181
RESID 12 (Q): N 121.600 121.600 120.331 1.269
RESID 12 (Q): HA 4.350 4.350 4.828 -0.478
RESID 12 (Q): CA 56.600 56.600 54.011 2.589
RESID 12 (Q): CB 29.200 29.200 27.282 1.918
RESID 12 (Q): H 8.460 8.460 8.166 0.294
RESID 13 (G): N 110.700 110.700 109.794 0.906
RESID 13 (G): CA 45.700 45.700 45.797 -0.097
RESID 13 (G): H 8.660 8.660 8.269 0.391
RESID 14 (E): N 118.900 118.900 116.672 2.228
RESID 14 (E): HA 4.530 4.530 4.134 0.396
RESID 14 (E): CA 55.600 55.600 57.530 -1.930
RESID 14 (E): CB 29.700 29.700 29.636 0.064
RESID 14 (E): H 8.230 8.230 8.257 -0.027
RESID 15 (D): N 118.400 118.400 119.611 -1.211
RESID 15 (D): HA 4.990 4.990 4.452 0.538
RESID 15 (D): CA 53.500 53.500 56.596 -3.096
RESID 15 (D): CB 39.700 39.700 41.408 -1.708
RESID 15 (D): H 8.330 8.330 8.582 -0.252
RESID 16 (C): HA 4.340 4.340 4.515 -0.175
RESID 16 (C): H 8.510 8.510 7.589 0.921
RESID 17 (D): N 116.700 116.700 126.029 -9.329
RESID 17 (D): HA 4.740 4.740 4.446 0.294
RESID 17 (D): CA 53.100 53.100 55.170 -2.071
RESID 17 (D): CB 38.600 38.600 40.032 -1.432
RESID 17 (D): H 8.180 8.180 8.573 -0.393
RESID 18 (C): HA 4.730 4.730 3.985 0.745
RESID 18 (C): CB 41.900 41.900 27.331 14.569
RESID 19 (G): H 8.220 8.220 8.400 -0.180
RESID 20 (S): HA 4.920 4.920 4.843 0.077
RESID 20 (S): CA 55.700 55.700 55.758 -0.058
RESID 20 (S): CB 63.500 63.500 63.250 0.250
RESID 20 (S): H 7.830 7.830 7.988 -0.158
RESID 21 (P): HA 4.240 4.240 4.264 -0.024
RESID 21 (P): CA 63.400 63.400 65.203 -1.803
RESID 21 (P): CB 31.800 31.800 31.801 -0.001
RESID 22 (A): N 119.900 119.900 119.905 -0.005
RESID 22 (A): HA 4.220 4.220 4.121 0.099
RESID 22 (A): CA 54.200 54.200 54.031 0.169
RESID 22 (A): CB 18.500 18.500 18.576 -0.076
RESID 22 (A): H 8.180 8.180 8.465 -0.285
RESID 23 (N): N 116.300 116.300 113.391 2.909
RESID 23 (N): HA 4.670 4.670 4.951 -0.281
RESID 23 (N): CA 53.200 53.200 52.649 0.551
RESID 23 (N): CB 39.300 39.300 38.467 0.833
RESID 23 (N): H 7.960 7.960 7.731 0.229
RESID 24 (C): HA 4.720 4.720 4.125 0.595
RESID 24 (C): H 8.510 8.510 7.911 0.599
RESID 25 (Q): HA 4.460 4.460 4.521 -0.061
RESID 25 (Q): H 8.320 8.320 8.005 0.315
RESID 26 (D): HA 4.740 4.740 4.760 -0.020
RESID 26 (D): H 8.580 8.580 7.867 0.713
RESID 27 (R): HA 4.680 4.680 3.960 0.720
RESID 27 (R): CA 54.700 54.700 58.735 -4.035
RESID 27 (R): H 8.550 8.550 8.666 -0.116
RESID 28 (C): HA 4.120 4.120 4.794 -0.674
RESID 28 (C): CA 54.400 54.400 58.330 -3.930
RESID 28 (C): CB 19.000 19.000 27.849 -8.849
RESID 28 (C): H 8.910 8.910 8.103 0.807
RESID 29 (C): N 113.300 113.300 118.679 -5.379
RESID 29 (C): HA 5.010 5.010 4.764 0.246
RESID 29 (C): CA 54.300 54.300 56.820 -2.520
RESID 29 (C): H 7.730 7.730 7.934 -0.204
RESID 30 (N): HA 4.730 4.730 4.917 -0.187
RESID 30 (N): CB 38.700 38.700 39.821 -1.121
RESID 30 (N): H 8.870 8.870 8.997 -0.127
RESID 31 (A): N 129.400 129.400 127.181 2.219
RESID 31 (A): HA 4.120 4.120 4.320 -0.200
RESID 31 (A): CA 54.400 54.400 54.151 0.249
RESID 31 (A): CB 19.000 19.000 19.069 -0.069
RESID 31 (A): H 8.890 8.890 8.684 0.206
RESID 32 (A): N 116.400 116.400 116.410 -0.010
RESID 32 (A): HA 4.340 4.340 4.456 -0.116
RESID 32 (A): CA 53.800 53.800 52.862 0.938
RESID 32 (A): CB 19.100 19.100 19.438 -0.338
RESID 32 (A): H 8.250 8.250 7.834 0.416
RESID 33 (T): N 104.300 104.300 110.953 -6.653
RESID 33 (T): HA 4.430 4.430 4.409 0.021
RESID 33 (T): CA 60.500 60.500 61.231 -0.731
RESID 33 (T): CB 70.600 70.600 69.926 0.674
RESID 33 (T): H 7.320 7.320 7.184 0.136
RESID 34 (C): N 123.400 123.400 121.252 2.148
RESID 34 (C): HA 4.170 4.170 4.211 -0.041
RESID 34 (C): CA 56.500 56.500 60.277 -3.777
RESID 34 (C): H 8.710 8.710 8.274 0.436
RESID 35 (K): N 116.900 116.900 117.207 -0.307
RESID 35 (K): HA 4.960 4.960 4.790 0.170
RESID 35 (K): CA 53.900 53.900 55.393 -1.493
RESID 35 (K): CB 35.900 35.900 35.985 -0.085
RESID 35 (K): H 7.450 7.450 7.795 -0.345
RESID 36 (L): N 119.300 119.300 117.456 1.844
RESID 36 (L): HA 4.800 4.800 4.537 0.263
RESID 36 (L): CB 42.400 42.400 42.726 -0.326
RESID 36 (L): H 8.290 8.290 8.484 -0.194
RESID 37 (T): HA 4.340 4.340 4.576 -0.236
RESID 37 (T): CA 60.200 60.200 59.839 0.361
RESID 37 (T): CB 67.700 67.700 68.426 -0.726
RESID 37 (T): H 8.380 8.380 8.051 0.329
RESID 38 (P): HA 4.380 4.380 4.195 0.185
RESID 38 (P): CA 64.800 64.800 64.227 0.573
RESID 38 (P): CB 31.500 31.500 31.493 0.007
RESID 39 (G): N 113.300 113.300 112.593 0.707
RESID 39 (G): CA 45.100 45.100 44.966 0.134
RESID 39 (G): H 8.830 8.830 8.444 0.386
RESID 40 (S): N 116.700 116.700 116.438 0.262
RESID 40 (S): HA 4.610 4.610 4.446 0.164
RESID 40 (S): CA 58.800 58.800 59.548 -0.748
RESID 40 (S): CB 63.800 63.800 63.514 0.286
RESID 40 (S): H 8.280 8.280 7.781 0.499
RESID 41 (Q): N 120.600 120.600 124.137 -3.537
RESID 41 (Q): HA 4.110 4.110 4.170 -0.060
RESID 41 (Q): CA 55.200 55.200 56.599 -1.399
RESID 41 (Q): CB 31.100 31.100 29.566 1.534
RESID 41 (Q): H 9.190 9.190 7.955 1.235
RESID 42 (C): N 113.200 113.200 115.415 -2.215
RESID 42 (C): HA 4.630 4.630 4.479 0.151
RESID 42 (C): CA 53.700 53.700 57.458 -3.758
RESID 42 (C): CB 45.500 45.500 30.130 15.370
RESID 42 (C): H 7.710 7.710 7.637 0.073
RESID 43 (N): N 114.200 114.200 121.360 -7.160
RESID 43 (N): HA 4.940 4.940 4.724 0.216
RESID 43 (N): CA 53.000 53.000 54.306 -1.306
RESID 43 (N): CB 39.300 39.300 39.248 0.052
RESID 43 (N): H 8.870 8.870 8.567 0.303
RESID 44 (Y): N 118.400 118.400 114.021 4.379
RESID 44 (Y): HA 4.850 4.850 4.622 0.228
RESID 44 (Y): CA 55.300 55.300 57.743 -2.443
RESID 44 (Y): CB 40.700 40.700 40.020 0.680
RESID 44 (Y): H 7.840 7.840 7.276 0.564
RESID 45 (G): N 110.600 110.600 108.045 2.555
RESID 45 (G): CA 44.000 44.000 45.033 -1.033
RESID 45 (G): H 7.960 7.960 8.227 -0.268
RESID 46 (E): N 120.700 120.700 119.602 1.098
RESID 46 (E): HA 4.280 4.280 4.096 0.184
RESID 46 (E): CA 58.500 58.500 59.677 -1.177
RESID 46 (E): CB 29.300 29.300 30.250 -0.950
RESID 46 (E): H 9.160 9.160 8.611 0.549
RESID 47 (C): N 112.400 112.400 116.885 -4.485
RESID 47 (C): HA 4.850 4.850 4.920 -0.070
RESID 47 (C): CA 57.100 57.100 57.701 -0.601
RESID 47 (C): CB 41.200 41.200 25.865 15.335
RESID 47 (C): H 8.510 8.510 7.565 0.945
RESID 48 (C): N 123.200 123.200 120.819 2.381
RESID 48 (C): HA 5.160 5.160 5.029 0.131
RESID 48 (C): CA 54.700 54.700 58.250 -3.550
RESID 48 (C): CB 45.700 45.700 29.203 16.497
RESID 48 (C): H 7.810 7.810 7.836 -0.026
RESID 49 (D): N 127.400 127.400 123.613 3.787
RESID 49 (D): HA 4.890 4.890 5.000 -0.110
RESID 49 (D): CA 53.500 53.500 53.474 0.026
RESID 49 (D): CB 42.400 42.400 44.634 -2.234
RESID 49 (D): H 9.670 9.670 8.265 1.405
RESID 50 (Q): N 127.000 127.000 121.346 5.654
RESID 50 (Q): HA 3.940 3.940 3.926 0.014
RESID 50 (Q): CA 56.800 56.800 58.933 -2.133
RESID 50 (Q): CB 26.500 26.500 28.032 -1.532
RESID 50 (Q): H 9.450 9.450 8.887 0.563
RESID 51 (C): N 106.100 106.100 118.911 -12.811
RESID 51 (C): HA 4.760 4.760 4.680 0.080
RESID 51 (C): CB 43.200 43.200 28.439 14.761
RESID 51 (C): H 8.700 8.700 8.246 0.454
RESID 52 (R): N 121.000 121.000 118.726 2.274
RESID 52 (R): HA 4.690 4.690 4.690 -0.000
RESID 52 (R): CA 55.400 55.400 55.031 0.369
RESID 52 (R): CB 33.100 33.100 34.915 -1.815
RESID 52 (R): H 7.960 7.960 7.825 0.135
RESID 53 (F): N 120.300 120.300 120.817 -0.517
RESID 53 (F): HA 5.050 5.050 5.104 -0.054
RESID 53 (F): CA 56.100 56.100 57.383 -1.283
RESID 53 (F): CB 38.200 38.200 39.210 -1.010
RESID 53 (F): H 8.400 8.400 8.510 -0.110
RESID 54 (K): N 123.300 123.300 125.478 -2.178
RESID 54 (K): HA 4.250 4.250 4.100 0.150
RESID 54 (K): CA 57.500 57.500 56.756 0.744
RESID 54 (K): CB 34.300 34.300 32.076 2.224
RESID 54 (K): H 8.540 8.540 8.396 0.144
RESID 55 (K): N 119.400 119.400 124.799 -5.399
RESID 55 (K): HA 4.110 4.110 3.988 0.122
RESID 55 (K): CA 56.500 56.500 56.828 -0.328
RESID 55 (K): CB 33.400 33.400 33.251 0.149
RESID 55 (K): H 8.440 8.440 8.113 0.327
RESID 56 (A): N 126.700 126.700 128.483 -1.783
RESID 56 (A): HA 3.920 3.920 4.061 -0.141
RESID 56 (A): CA 52.900 52.900 53.614 -0.714
RESID 56 (A): CB 18.100 18.100 18.497 -0.397
RESID 56 (A): H 8.930 8.930 8.792 0.138
RESID 57 (G): N 109.300 109.300 111.602 -2.302
RESID 57 (G): CA 45.100 45.100 44.844 0.256
RESID 57 (G): H 8.460 8.460 8.452 0.008
RESID 58 (T): N 117.200 117.200 119.981 -2.781
RESID 58 (T): HA 4.260 4.260 4.508 -0.248
RESID 58 (T): CA 63.300 63.300 62.648 0.652
RESID 58 (T): CB 69.600 69.600 68.544 1.056
RESID 58 (T): H 7.660 7.660 7.806 -0.146
RESID 59 (V): N 130.400 130.400 128.253 2.147
RESID 59 (V): HA 3.900 3.900 3.752 0.148
RESID 59 (V): CA 64.400 64.400 63.130 1.270
RESID 59 (V): CB 31.900 31.900 31.966 -0.066
RESID 59 (V): H 9.190 9.190 8.800 0.390
RESID 60 (C): N 121.800 121.800 127.099 -5.299
RESID 60 (C): HA 5.050 5.050 4.626 0.424
RESID 60 (C): CA 54.400 54.400 57.422 -3.022
RESID 60 (C): CB 43.000 43.000 28.035 14.965
RESID 60 (C): H 9.130 9.130 8.339 0.791
RESID 61 (R): N 124.100 124.100 119.045 5.055
RESID 61 (R): HA 4.360 4.360 4.625 -0.265
RESID 61 (R): CA 56.800 56.800 55.533 1.267
RESID 61 (R): CB 32.800 32.800 34.042 -1.242
RESID 61 (R): H 7.580 7.580 7.488 0.092
RESID 62 (I): N 126.200 126.200 115.582 10.618
RESID 62 (I): HA 4.090 4.090 4.457 -0.367
RESID 62 (I): CA 60.300 60.300 59.571 0.729
RESID 62 (I): CB 38.700 38.700 39.934 -1.234
RESID 62 (I): H 8.490 8.490 8.296 0.194
RESID 63 (A): N 129.400 129.400 129.680 -0.280
RESID 63 (A): HA 4.310 4.310 4.413 -0.103
RESID 63 (A): CA 51.900 51.900 54.544 -2.644
RESID 63 (A): CB 20.600 20.600 19.656 0.944
RESID 63 (A): H 8.100 8.100 8.975 -0.875
RESID 64 (R): N 120.500 120.500 120.455 0.045
RESID 64 (R): HA 4.290 4.290 4.462 -0.172
RESID 64 (R): CA 56.200 56.200 55.720 0.480
RESID 64 (R): CB 30.500 30.500 30.028 0.472
RESID 64 (R): H 8.140 8.140 8.846 -0.706
RESID 65 (G): N 110.500 110.500 111.976 -1.476
RESID 65 (G): CA 45.100 45.100 44.507 0.593
RESID 65 (G): H 8.040 8.040 8.323 -0.283
RESID 66 (D): N 120.700 120.700 120.708 -0.008
RESID 66 (D): HA 4.610 4.610 4.787 -0.177
RESID 66 (D): CA 53.300 53.300 53.975 -0.675
RESID 66 (D): CB 37.600 37.600 41.438 -3.838
RESID 66 (D): H 8.380 8.380 7.132 1.248
RESID 67 (W): N 120.100 120.100 124.616 -4.516
RESID 67 (W): HA 4.760 4.760 5.031 -0.271
RESID 67 (W): CA 57.200 57.200 58.320 -1.120
RESID 67 (W): CB 29.100 29.100 29.441 -0.341
RESID 67 (W): H 7.950 7.950 8.280 -0.330
RESID 68 (N): N 118.400 118.400 118.186 0.214
RESID 68 (N): HA 4.790 4.790 4.910 -0.120
RESID 68 (N): CA 52.800 52.800 53.948 -1.148
RESID 68 (N): CB 39.300 39.300 39.784 -0.484
RESID 68 (N): H 8.180 8.180 8.635 -0.455
RESID 69 (D): N 118.500 118.500 118.266 0.234
RESID 69 (D): HA 4.620 4.620 4.424 0.196
RESID 69 (D): CA 53.200 53.200 55.825 -2.625
RESID 69 (D): CB 38.000 38.000 40.846 -2.846
RESID 69 (D): H 8.130 8.130 8.513 -0.383
RESID 70 (D): N 120.500 120.500 121.733 -1.233
RESID 70 (D): HA 5.100 5.100 4.780 0.320
RESID 70 (D): CA 52.500 52.500 54.683 -2.183
RESID 70 (D): CB 42.600 42.600 41.750 0.850
RESID 70 (D): H 8.140 8.140 8.128 0.012
RESID 71 (Y): N 118.900 118.900 124.187 -5.287
RESID 71 (Y): HA 5.210 5.210 4.843 0.367
RESID 71 (Y): CA 56.300 56.300 57.431 -1.131
RESID 71 (Y): CB 42.200 42.200 42.836 -0.636
RESID 71 (Y): H 8.450 8.450 9.065 -0.615
RESID 72 (C): N 119.800 119.800 121.533 -1.733
RESID 72 (C): HA 4.900 4.900 4.489 0.411
RESID 72 (C): CA 53.400 53.400 59.997 -6.597
RESID 72 (C): CB 37.200 37.200 28.880 8.320
RESID 72 (C): H 9.330 9.330 8.555 0.775
RESID 73 (T): N 112.700 112.700 112.540 0.160
RESID 73 (T): HA 4.430 4.430 4.370 0.060
RESID 73 (T): CA 62.300 62.300 61.351 0.949
RESID 73 (T): CB 71.300 71.300 69.534 1.766
RESID 73 (T): H 9.980 9.980 8.748 1.232
RESID 74 (G): N 111.500 111.500 112.147 -0.647
RESID 74 (G): CA 45.300 45.300 46.803 -1.503
RESID 74 (G): H 8.580 8.580 8.113 0.467
RESID 75 (K): N 115.900 115.900 117.623 -1.723
RESID 75 (K): HA 4.140 4.140 4.398 -0.258
RESID 75 (K): CA 54.800 54.800 55.959 -1.159
RESID 75 (K): CB 34.200 34.200 34.798 -0.598
RESID 75 (K): H 7.900 7.900 7.394 0.506
RESID 76 (S): N 111.000 111.000 114.171 -3.171
RESID 76 (S): HA 4.160 4.160 3.964 0.196
RESID 76 (S): CA 61.400 61.400 55.901 5.499
RESID 76 (S): CB 64.300 64.300 65.647 -1.347
RESID 76 (S): H 6.520 6.520 7.053 -0.533
RESID 77 (S): N 117.100 117.100 113.810 3.290
RESID 77 (S): HA 4.220 4.220 4.664 -0.444
RESID 77 (S): CA 59.800 59.800 58.839 0.961
RESID 77 (S): CB 64.400 64.400 63.721 0.679
RESID 77 (S): H 9.030 9.030 8.448 0.582
RESID 78 (D): N 122.100 122.100 118.847 3.253
RESID 78 (D): HA 4.930 4.930 4.814 0.116
RESID 78 (D): CA 52.400 52.400 52.115 0.285
RESID 78 (D): CB 40.800 40.800 43.694 -2.894
RESID 78 (D): H 8.340 8.340 7.540 0.800
RESID 79 (C): N 122.200 122.200 118.237 3.963
RESID 79 (C): HA 5.320 5.320 5.076 0.244
RESID 79 (C): CA 52.000 52.000 54.773 -2.773
RESID 79 (C): CB 39.300 39.300 26.515 12.785
RESID 79 (C): H 8.960 8.960 8.247 0.713
RESID 80 (P): HA 4.410 4.410 4.157 0.253
RESID 80 (P): CA 63.500 63.500 62.898 0.602
RESID 80 (P): CB 32.400 32.400 32.867 -0.467
RESID 81 (W): N 120.500 120.500 122.160 -1.660
RESID 81 (W): HA 4.550 4.550 4.184 0.366
RESID 81 (W): CA 56.400 56.400 58.594 -2.194
RESID 81 (W): CB 29.500 29.500 28.389 1.111
RESID 81 (W): H 8.400 8.400 7.613 0.787
RESID 82 (N): N 120.400 120.400 110.539 9.861
RESID 82 (N): HA 4.750 4.750 4.409 0.341
RESID 82 (N): CA 53.100 53.100 53.980 -0.880
RESID 82 (N): CB 39.000 39.000 36.917 2.083
RESID 82 (N): H 8.040 8.040 8.457 -0.417
N HA C CA CB H
RESID 3 (P): ----- 0.127 ----- 0.467 -0.645 -----
RESID 4 (V): -2.726 -0.054 ----- -0.191 0.331 -0.188
RESID 5 (C): -4.148 0.243 ----- -5.007 ----- 0.249
RESID 6 (G): -4.275 ----- ----- 0.060 ----- -0.142
RESID 7 (N): 6.413 0.448 ----- -0.047 0.476 0.251
RESID 8 (K): -2.330 0.247 ----- -0.165 0.862 -0.047
RESID 9 (I): 14.236 0.190 ----- -1.212 0.094 0.139
RESID 10 (L): 6.018 -0.172 ----- -0.087 1.456 -0.252
RESID 11 (E): 4.206 0.402 ----- -1.015 -0.473 0.181
RESID 12 (Q): 1.269 -0.478 ----- 2.589 1.918 0.294
RESID 13 (G): 0.906 ----- ----- -0.097 ----- 0.391
RESID 14 (E): 2.228 0.396 ----- -1.930 0.064 -0.027
RESID 15 (D): -1.211 0.538 ----- -3.096 -1.708 -0.252
RESID 16 (C): ----- -0.175 ----- ----- ----- 0.921
RESID 17 (D): -9.329 0.294 ----- -2.071 -1.432 -0.393
RESID 18 (C): ----- 0.745 ----- ----- 14.569 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.180
RESID 20 (S): ----- 0.077 ----- -0.058 0.250 -0.158
RESID 21 (P): ----- -0.024 ----- -1.803 -0.001 -----
RESID 22 (A): -0.005 0.099 ----- 0.169 -0.076 -0.285
RESID 23 (N): 2.909 -0.281 ----- 0.551 0.833 0.229
RESID 24 (C): ----- 0.595 ----- ----- ----- 0.599
RESID 25 (Q): ----- -0.061 ----- ----- ----- 0.315
RESID 26 (D): ----- -0.020 ----- ----- ----- 0.713
RESID 27 (R): ----- 0.720 ----- -4.035 ----- -0.116
RESID 28 (C): ----- -0.674 ----- -3.930 -8.849 0.807
RESID 29 (C): -5.379 0.246 ----- -2.520 ----- -0.204
RESID 30 (N): ----- -0.187 ----- ----- -1.121 -0.127
RESID 31 (A): 2.219 -0.200 ----- 0.249 -0.069 0.206
RESID 32 (A): -0.010 -0.116 ----- 0.938 -0.338 0.416
RESID 33 (T): -6.653 0.021 ----- -0.731 0.674 0.136
RESID 34 (C): 2.148 -0.041 ----- -3.777 ----- 0.436
RESID 35 (K): -0.307 0.170 ----- -1.493 -0.085 -0.345
RESID 36 (L): 1.844 0.263 ----- ----- -0.326 -0.194
RESID 37 (T): ----- -0.236 ----- 0.361 -0.726 0.329
RESID 38 (P): ----- 0.185 ----- 0.573 0.007 -----
RESID 39 (G): 0.707 ----- ----- 0.134 ----- 0.386
RESID 40 (S): 0.262 0.164 ----- -0.748 0.286 0.499
RESID 41 (Q): -3.537 -0.060 ----- -1.399 1.534 1.235
RESID 42 (C): -2.215 0.151 ----- -3.758 15.370 0.073
RESID 43 (N): -7.160 0.216 ----- -1.306 0.052 0.303
RESID 44 (Y): 4.379 0.228 ----- -2.443 0.680 0.564
RESID 45 (G): 2.555 ----- ----- -1.033 ----- -0.268
RESID 46 (E): 1.098 0.184 ----- -1.177 -0.950 0.549
RESID 47 (C): -4.485 -0.070 ----- -0.601 15.335 0.945
RESID 48 (C): 2.381 0.131 ----- -3.550 16.497 -0.026
RESID 49 (D): 3.787 -0.110 ----- 0.026 -2.234 1.405
RESID 50 (Q): 5.654 0.014 ----- -2.133 -1.532 0.563
RESID 51 (C): -12.811 0.080 ----- ----- 14.761 0.454
RESID 52 (R): 2.274 -0.000 ----- 0.369 -1.815 0.135
RESID 53 (F): -0.517 -0.054 ----- -1.283 -1.010 -0.110
RESID 54 (K): -2.178 0.150 ----- 0.744 2.224 0.144
RESID 55 (K): -5.399 0.122 ----- -0.328 0.149 0.327
RESID 56 (A): -1.783 -0.141 ----- -0.714 -0.397 0.138
RESID 57 (G): -2.302 ----- ----- 0.256 ----- 0.008
RESID 58 (T): -2.781 -0.248 ----- 0.652 1.056 -0.146
RESID 59 (V): 2.147 0.148 ----- 1.270 -0.066 0.390
RESID 60 (C): -5.299 0.424 ----- -3.022 14.965 0.791
RESID 61 (R): 5.055 -0.265 ----- 1.267 -1.242 0.092
RESID 62 (I): 10.618 -0.367 ----- 0.729 -1.234 0.194
RESID 63 (A): -0.280 -0.103 ----- -2.644 0.944 -0.875
RESID 64 (R): 0.045 -0.172 ----- 0.480 0.472 -0.706
RESID 65 (G): -1.476 ----- ----- 0.593 ----- -0.283
RESID 66 (D): -0.008 -0.177 ----- -0.675 -3.838 1.248
RESID 67 (W): -4.516 -0.271 ----- -1.120 -0.341 -0.330
RESID 68 (N): 0.214 -0.120 ----- -1.148 -0.484 -0.455
RESID 69 (D): 0.234 0.196 ----- -2.625 -2.846 -0.383
RESID 70 (D): -1.233 0.320 ----- -2.183 0.850 0.012
RESID 71 (Y): -5.287 0.367 ----- -1.131 -0.636 -0.615
RESID 72 (C): -1.733 0.411 ----- -6.597 8.320 0.775
RESID 73 (T): 0.160 0.060 ----- 0.949 1.766 1.232
RESID 74 (G): -0.647 ----- ----- -1.503 ----- 0.467
RESID 75 (K): -1.723 -0.258 ----- -1.159 -0.598 0.506
RESID 76 (S): -3.171 0.196 ----- 5.499 -1.347 -0.533
RESID 77 (S): 3.290 -0.444 ----- 0.961 0.679 0.582
RESID 78 (D): 3.253 0.116 ----- 0.285 -2.894 0.800
RESID 79 (C): 3.963 0.244 ----- -2.773 12.785 0.713
RESID 80 (P): ----- 0.253 ----- 0.602 -0.467 -----
RESID 81 (W): -1.660 0.366 ----- -2.194 1.111 0.787
RESID 82 (N): 9.861 0.341 ----- -0.880 2.083 -0.417
DATA CS_STAT_INFO N RMS: 4.474 ppm Count: 65 Average Difference: 0.034 +/- 4.509 ppm
DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 89 Average Difference: -0.113 +/- 0.292 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 2.005 ppm Count: 72 Average Difference: 0.874 +/- 1.817 ppm
DATA CS_STAT_INFO CB RMS: 5.256 ppm Count: 65 Average Difference: -1.424 +/- 5.099 ppm
DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 75 Average Difference: -0.198 +/- 0.483 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.716 0.104
RESID 2 (P): CA 61.900 61.900 62.237 -0.337
RESID 2 (P): CB 30.700 30.700 31.634 -0.933
RESID 3 (P): HA 4.540 4.540 4.563 -0.023
RESID 3 (P): CA 62.900 62.900 62.502 0.398
RESID 3 (P): CB 32.100 32.100 32.748 -0.648
RESID 4 (V): N 121.900 121.900 122.527 -0.627
RESID 4 (V): HA 4.200 4.200 4.607 -0.407
RESID 4 (V): CA 62.300 62.300 61.060 1.240
RESID 4 (V): CB 32.800 32.800 30.936 1.864
RESID 4 (V): H 8.330 8.330 8.310 0.020
RESID 5 (C): N 120.900 120.900 127.714 -6.814
RESID 5 (C): HA 4.700 4.700 4.408 0.292
RESID 5 (C): CA 53.600 53.600 59.043 -5.443
RESID 5 (C): H 8.500 8.500 8.755 -0.255
RESID 6 (G): N 110.200 110.200 113.840 -3.640
RESID 6 (G): CA 46.300 46.300 44.814 1.486
RESID 6 (G): H 8.490 8.490 8.412 0.078
RESID 7 (N): N 120.100 120.100 116.818 3.282
RESID 7 (N): HA 4.730 4.730 4.365 0.365
RESID 7 (N): CA 53.200 53.200 53.884 -0.684
RESID 7 (N): CB 38.700 38.700 39.164 -0.464
RESID 7 (N): H 8.320 8.320 8.139 0.181
RESID 8 (K): N 121.300 121.300 122.884 -1.584
RESID 8 (K): HA 4.340 4.340 4.277 0.063
RESID 8 (K): CA 56.600 56.600 56.797 -0.198
RESID 8 (K): CB 32.900 32.900 31.251 1.649
RESID 8 (K): H 8.260 8.260 8.479 -0.219
RESID 9 (I): N 136.600 136.600 121.455 15.145
RESID 9 (I): HA 4.140 4.140 3.919 0.221
RESID 9 (I): CA 61.300 61.300 61.947 -0.647
RESID 9 (I): CB 38.200 38.200 38.184 0.016
RESID 9 (I): H 8.150 8.150 7.918 0.232
RESID 10 (L): N 125.700 125.700 120.873 4.827
RESID 10 (L): HA 4.420 4.420 4.552 -0.132
RESID 10 (L): CA 55.200 55.200 54.951 0.249
RESID 10 (L): CB 42.300 42.300 40.541 1.759
RESID 10 (L): H 8.230 8.230 8.449 -0.219
RESID 11 (E): N 120.600 120.600 115.704 4.896
RESID 11 (E): HA 4.470 4.470 4.147 0.323
RESID 11 (E): CA 55.500 55.500 56.437 -0.937
RESID 11 (E): CB 28.900 28.900 28.364 0.535
RESID 11 (E): H 8.250 8.250 7.853 0.397
RESID 12 (Q): N 121.600 121.600 119.380 2.220
RESID 12 (Q): HA 4.350 4.350 4.583 -0.233
RESID 12 (Q): CA 56.600 56.600 56.297 0.303
RESID 12 (Q): CB 29.200 29.200 29.997 -0.797
RESID 12 (Q): H 8.460 8.460 7.876 0.584
RESID 13 (G): N 110.700 110.700 109.503 1.197
RESID 13 (G): CA 45.700 45.700 46.767 -1.067
RESID 13 (G): H 8.660 8.660 8.815 -0.155
RESID 14 (E): N 118.900 118.900 114.656 4.244
RESID 14 (E): HA 4.530 4.530 4.146 0.384
RESID 14 (E): CA 55.600 55.600 57.049 -1.449
RESID 14 (E): CB 29.700 29.700 29.793 -0.093
RESID 14 (E): H 8.230 8.230 7.893 0.337
RESID 15 (D): N 118.400 118.400 121.347 -2.947
RESID 15 (D): HA 4.990 4.990 4.438 0.552
RESID 15 (D): CA 53.500 53.500 57.629 -4.129
RESID 15 (D): CB 39.700 39.700 41.710 -2.010
RESID 15 (D): H 8.330 8.330 7.796 0.534
RESID 16 (C): HA 4.340 4.340 4.543 -0.203
RESID 16 (C): H 8.510 8.510 8.054 0.456
RESID 17 (D): N 116.700 116.700 124.623 -7.923
RESID 17 (D): HA 4.740 4.740 4.678 0.062
RESID 17 (D): CA 53.100 53.100 54.663 -1.563
RESID 17 (D): CB 38.600 38.600 41.229 -2.629
RESID 17 (D): H 8.180 8.180 7.977 0.203
RESID 18 (C): HA 4.730 4.730 4.944 -0.214
RESID 18 (C): CB 41.900 41.900 29.836 12.064
RESID 19 (G): H 8.220 8.220 8.479 -0.259
RESID 20 (S): HA 4.920 4.920 4.507 0.413
RESID 20 (S): CA 55.700 55.700 57.220 -1.520
RESID 20 (S): CB 63.500 63.500 63.114 0.386
RESID 20 (S): H 7.830 7.830 8.448 -0.618
RESID 21 (P): HA 4.240 4.240 4.202 0.038
RESID 21 (P): CA 63.400 63.400 64.846 -1.446
RESID 21 (P): CB 31.800 31.800 31.608 0.192
RESID 22 (A): N 119.900 119.900 118.757 1.143
RESID 22 (A): HA 4.220 4.220 4.054 0.166
RESID 22 (A): CA 54.200 54.200 54.126 0.074
RESID 22 (A): CB 18.500 18.500 18.892 -0.392
RESID 22 (A): H 8.180 8.180 8.219 -0.039
RESID 23 (N): N 116.300 116.300 111.902 4.398
RESID 23 (N): HA 4.670 4.670 4.791 -0.121
RESID 23 (N): CA 53.200 53.200 53.871 -0.671
RESID 23 (N): CB 39.300 39.300 41.340 -2.040
RESID 23 (N): H 7.960 7.960 8.365 -0.405
RESID 24 (C): HA 4.720 4.720 4.118 0.602
RESID 24 (C): H 8.510 8.510 7.580 0.930
RESID 25 (Q): HA 4.460 4.460 4.051 0.409
RESID 25 (Q): H 8.320 8.320 8.596 -0.276
RESID 26 (D): HA 4.740 4.740 4.303 0.437
RESID 26 (D): H 8.580 8.580 8.835 -0.255
RESID 27 (R): HA 4.680 4.680 4.556 0.124
RESID 27 (R): CA 54.700 54.700 55.265 -0.565
RESID 27 (R): H 8.550 8.550 7.849 0.701
RESID 28 (C): HA 4.120 4.120 4.832 -0.712
RESID 28 (C): CA 54.400 54.400 58.359 -3.959
RESID 28 (C): CB 19.000 19.000 26.185 -7.185
RESID 28 (C): H 8.910 8.910 8.612 0.298
RESID 29 (C): N 113.300 113.300 118.385 -5.085
RESID 29 (C): HA 5.010 5.010 4.710 0.300
RESID 29 (C): CA 54.300 54.300 56.472 -2.172
RESID 29 (C): H 7.730 7.730 7.882 -0.152
RESID 30 (N): HA 4.730 4.730 4.886 -0.156
RESID 30 (N): CB 38.700 38.700 39.773 -1.073
RESID 30 (N): H 8.870 8.870 8.409 0.461
RESID 31 (A): N 129.400 129.400 126.494 2.906
RESID 31 (A): HA 4.120 4.120 4.257 -0.137
RESID 31 (A): CA 54.400 54.400 54.332 0.068
RESID 31 (A): CB 19.000 19.000 19.196 -0.196
RESID 31 (A): H 8.890 8.890 8.302 0.588
RESID 32 (A): N 116.400 116.400 118.012 -1.612
RESID 32 (A): HA 4.340 4.340 4.310 0.030
RESID 32 (A): CA 53.800 53.800 53.391 0.409
RESID 32 (A): CB 19.100 19.100 19.163 -0.063
RESID 32 (A): H 8.250 8.250 8.194 0.056
RESID 33 (T): N 104.300 104.300 110.920 -6.620
RESID 33 (T): HA 4.430 4.430 4.387 0.043
RESID 33 (T): CA 60.500 60.500 60.756 -0.256
RESID 33 (T): CB 70.600 70.600 69.107 1.493
RESID 33 (T): H 7.320 7.320 7.395 -0.075
RESID 34 (C): N 123.400 123.400 121.196 2.204
RESID 34 (C): HA 4.170 4.170 4.260 -0.090
RESID 34 (C): CA 56.500 56.500 60.114 -3.614
RESID 34 (C): H 8.710 8.710 8.052 0.658
RESID 35 (K): N 116.900 116.900 119.680 -2.780
RESID 35 (K): HA 4.960 4.960 4.660 0.300
RESID 35 (K): CA 53.900 53.900 55.442 -1.542
RESID 35 (K): CB 35.900 35.900 35.804 0.096
RESID 35 (K): H 7.450 7.450 7.631 -0.181
RESID 36 (L): N 119.300 119.300 122.944 -3.644
RESID 36 (L): HA 4.800 4.800 4.393 0.407
RESID 36 (L): CB 42.400 42.400 41.270 1.131
RESID 36 (L): H 8.290 8.290 8.390 -0.100
RESID 37 (T): HA 4.340 4.340 4.569 -0.229
RESID 37 (T): CA 60.200 60.200 60.841 -0.641
RESID 37 (T): CB 67.700 67.700 68.671 -0.971
RESID 37 (T): H 8.380 8.380 7.980 0.400
RESID 38 (P): HA 4.380 4.380 4.267 0.113
RESID 38 (P): CA 64.800 64.800 64.546 0.254
RESID 38 (P): CB 31.500 31.500 31.718 -0.218
RESID 39 (G): N 113.300 113.300 110.808 2.492
RESID 39 (G): CA 45.100 45.100 44.888 0.212
RESID 39 (G): H 8.830 8.830 8.632 0.198
RESID 40 (S): N 116.700 116.700 118.037 -1.337
RESID 40 (S): HA 4.610 4.610 4.530 0.080
RESID 40 (S): CA 58.800 58.800 58.424 0.376
RESID 40 (S): CB 63.800 63.800 62.967 0.833
RESID 40 (S): H 8.280 8.280 7.679 0.601
RESID 41 (Q): N 120.600 120.600 124.739 -4.139
RESID 41 (Q): HA 4.110 4.110 4.001 0.109
RESID 41 (Q): CA 55.200 55.200 57.575 -2.375
RESID 41 (Q): CB 31.100 31.100 28.811 2.289
RESID 41 (Q): H 9.190 9.190 7.934 1.256
RESID 42 (C): N 113.200 113.200 114.891 -1.691
RESID 42 (C): HA 4.630 4.630 4.573 0.057
RESID 42 (C): CA 53.700 53.700 57.536 -3.837
RESID 42 (C): CB 45.500 45.500 29.901 15.599
RESID 42 (C): H 7.710 7.710 7.793 -0.083
RESID 43 (N): N 114.200 114.200 122.186 -7.986
RESID 43 (N): HA 4.940 4.940 4.759 0.181
RESID 43 (N): CA 53.000 53.000 54.807 -1.807
RESID 43 (N): CB 39.300 39.300 39.013 0.287
RESID 43 (N): H 8.870 8.870 8.613 0.257
RESID 44 (Y): N 118.400 118.400 115.262 3.138
RESID 44 (Y): HA 4.850 4.850 4.549 0.301
RESID 44 (Y): CA 55.300 55.300 57.802 -2.502
RESID 44 (Y): CB 40.700 40.700 39.762 0.938
RESID 44 (Y): H 7.840 7.840 7.275 0.565
RESID 45 (G): N 110.600 110.600 107.916 2.684
RESID 45 (G): CA 44.000 44.000 44.921 -0.921
RESID 45 (G): H 7.960 7.960 8.183 -0.223
RESID 46 (E): N 120.700 120.700 120.129 0.571
RESID 46 (E): HA 4.280 4.280 4.070 0.210
RESID 46 (E): CA 58.500 58.500 59.892 -1.392
RESID 46 (E): CB 29.300 29.300 30.231 -0.931
RESID 46 (E): H 9.160 9.160 8.683 0.477
RESID 47 (C): N 112.400 112.400 117.193 -4.793
RESID 47 (C): HA 4.850 4.850 4.796 0.054
RESID 47 (C): CA 57.100 57.100 58.162 -1.062
RESID 47 (C): CB 41.200 41.200 25.769 15.431
RESID 47 (C): H 8.510 8.510 7.556 0.954
RESID 48 (C): N 123.200 123.200 119.221 3.979
RESID 48 (C): HA 5.160 5.160 5.277 -0.117
RESID 48 (C): CA 54.700 54.700 57.921 -3.221
RESID 48 (C): CB 45.700 45.700 30.941 14.759
RESID 48 (C): H 7.810 7.810 7.664 0.146
RESID 49 (D): N 127.400 127.400 122.472 4.928
RESID 49 (D): HA 4.890 4.890 4.986 -0.096
RESID 49 (D): CA 53.500 53.500 54.217 -0.717
RESID 49 (D): CB 42.400 42.400 44.569 -2.168
RESID 49 (D): H 9.670 9.670 8.362 1.308
RESID 50 (Q): N 127.000 127.000 120.825 6.175
RESID 50 (Q): HA 3.940 3.940 3.953 -0.013
RESID 50 (Q): CA 56.800 56.800 59.481 -2.681
RESID 50 (Q): CB 26.500 26.500 28.349 -1.849
RESID 50 (Q): H 9.450 9.450 8.925 0.525
RESID 51 (C): N 106.100 106.100 112.473 -6.373
RESID 51 (C): HA 4.760 4.760 5.128 -0.368
RESID 51 (C): CB 43.200 43.200 28.129 15.071
RESID 51 (C): H 8.700 8.700 8.456 0.244
RESID 52 (R): N 121.000 121.000 119.094 1.906
RESID 52 (R): HA 4.690 4.690 4.555 0.135
RESID 52 (R): CA 55.400 55.400 54.960 0.440
RESID 52 (R): CB 33.100 33.100 35.121 -2.021
RESID 52 (R): H 7.960 7.960 7.688 0.272
RESID 53 (F): N 120.300 120.300 120.723 -0.423
RESID 53 (F): HA 5.050 5.050 5.034 0.016
RESID 53 (F): CA 56.100 56.100 56.673 -0.573
RESID 53 (F): CB 38.200 38.200 39.060 -0.860
RESID 53 (F): H 8.400 8.400 8.346 0.054
RESID 54 (K): N 123.300 123.300 126.063 -2.763
RESID 54 (K): HA 4.250 4.250 4.128 0.122
RESID 54 (K): CA 57.500 57.500 56.578 0.923
RESID 54 (K): CB 34.300 34.300 32.003 2.297
RESID 54 (K): H 8.540 8.540 8.248 0.292
RESID 55 (K): N 119.400 119.400 124.798 -5.398
RESID 55 (K): HA 4.110 4.110 3.986 0.124
RESID 55 (K): CA 56.500 56.500 56.693 -0.193
RESID 55 (K): CB 33.400 33.400 33.326 0.074
RESID 55 (K): H 8.440 8.440 8.008 0.432
RESID 56 (A): N 126.700 126.700 127.308 -0.608
RESID 56 (A): HA 3.920 3.920 3.983 -0.063
RESID 56 (A): CA 52.900 52.900 53.561 -0.661
RESID 56 (A): CB 18.100 18.100 18.636 -0.536
RESID 56 (A): H 8.930 8.930 8.604 0.326
RESID 57 (G): N 109.300 109.300 111.309 -2.009
RESID 57 (G): CA 45.100 45.100 44.876 0.224
RESID 57 (G): H 8.460 8.460 8.457 0.003
RESID 58 (T): N 117.200 117.200 120.146 -2.946
RESID 58 (T): HA 4.260 4.260 4.508 -0.248
RESID 58 (T): CA 63.300 63.300 62.587 0.713
RESID 58 (T): CB 69.600 69.600 68.911 0.689
RESID 58 (T): H 7.660 7.660 7.785 -0.125
RESID 59 (V): N 130.400 130.400 128.364 2.036
RESID 59 (V): HA 3.900 3.900 4.029 -0.129
RESID 59 (V): CA 64.400 64.400 62.155 2.245
RESID 59 (V): CB 31.900 31.900 31.767 0.133
RESID 59 (V): H 9.190 9.190 8.734 0.456
RESID 60 (C): N 121.800 121.800 127.342 -5.542
RESID 60 (C): HA 5.050 5.050 4.605 0.445
RESID 60 (C): CA 54.400 54.400 58.304 -3.904
RESID 60 (C): CB 43.000 43.000 27.111 15.889
RESID 60 (C): H 9.130 9.130 8.533 0.597
RESID 61 (R): N 124.100 124.100 118.384 5.716
RESID 61 (R): HA 4.360 4.360 4.642 -0.282
RESID 61 (R): CA 56.800 56.800 55.587 1.213
RESID 61 (R): CB 32.800 32.800 34.857 -2.057
RESID 61 (R): H 7.580 7.580 7.419 0.161
RESID 62 (I): N 126.200 126.200 115.915 10.285
RESID 62 (I): HA 4.090 4.090 4.631 -0.541
RESID 62 (I): CA 60.300 60.300 61.261 -0.961
RESID 62 (I): CB 38.700 38.700 40.707 -2.007
RESID 62 (I): H 8.490 8.490 8.452 0.038
RESID 63 (A): N 129.400 129.400 132.580 -3.180
RESID 63 (A): HA 4.310 4.310 4.443 -0.133
RESID 63 (A): CA 51.900 51.900 54.338 -2.438
RESID 63 (A): CB 20.600 20.600 18.960 1.640
RESID 63 (A): H 8.100 8.100 8.553 -0.453
RESID 64 (R): N 120.500 120.500 121.098 -0.598
RESID 64 (R): HA 4.290 4.290 4.470 -0.180
RESID 64 (R): CA 56.200 56.200 55.894 0.306
RESID 64 (R): CB 30.500 30.500 30.340 0.160
RESID 64 (R): H 8.140 8.140 8.695 -0.555
RESID 65 (G): N 110.500 110.500 112.088 -1.588
RESID 65 (G): CA 45.100 45.100 44.495 0.605
RESID 65 (G): H 8.040 8.040 8.233 -0.193
RESID 66 (D): N 120.700 120.700 119.345 1.355
RESID 66 (D): HA 4.610 4.610 4.558 0.052
RESID 66 (D): CA 53.300 53.300 54.147 -0.847
RESID 66 (D): CB 37.600 37.600 41.189 -3.589
RESID 66 (D): H 8.380 8.380 7.062 1.318
RESID 67 (W): N 120.100 120.100 123.383 -3.283
RESID 67 (W): HA 4.760 4.760 5.149 -0.389
RESID 67 (W): CA 57.200 57.200 58.118 -0.918
RESID 67 (W): CB 29.100 29.100 29.819 -0.719
RESID 67 (W): H 7.950 7.950 7.956 -0.006
RESID 68 (N): N 118.400 118.400 117.336 1.064
RESID 68 (N): HA 4.790 4.790 4.962 -0.172
RESID 68 (N): CA 52.800 52.800 53.690 -0.890
RESID 68 (N): CB 39.300 39.300 40.373 -1.073
RESID 68 (N): H 8.180 8.180 8.878 -0.698
RESID 69 (D): N 118.500 118.500 118.049 0.451
RESID 69 (D): HA 4.620 4.620 4.535 0.085
RESID 69 (D): CA 53.200 53.200 56.372 -3.172
RESID 69 (D): CB 38.000 38.000 41.253 -3.253
RESID 69 (D): H 8.130 8.130 8.379 -0.249
RESID 70 (D): N 120.500 120.500 120.897 -0.397
RESID 70 (D): HA 5.100 5.100 5.240 -0.140
RESID 70 (D): CA 52.500 52.500 52.900 -0.400
RESID 70 (D): CB 42.600 42.600 42.691 -0.090
RESID 70 (D): H 8.140 8.140 8.059 0.081
RESID 71 (Y): N 118.900 118.900 123.617 -4.717
RESID 71 (Y): HA 5.210 5.210 5.054 0.156
RESID 71 (Y): CA 56.300 56.300 56.898 -0.598
RESID 71 (Y): CB 42.200 42.200 42.360 -0.160
RESID 71 (Y): H 8.450 8.450 8.161 0.289
RESID 72 (C): N 119.800 119.800 122.140 -2.340
RESID 72 (C): HA 4.900 4.900 4.453 0.447
RESID 72 (C): CA 53.400 53.400 59.735 -6.335
RESID 72 (C): CB 37.200 37.200 29.049 8.150
RESID 72 (C): H 9.330 9.330 8.607 0.723
RESID 73 (T): N 112.700 112.700 114.457 -1.757
RESID 73 (T): HA 4.430 4.430 4.447 -0.017
RESID 73 (T): CA 62.300 62.300 61.313 0.987
RESID 73 (T): CB 71.300 71.300 70.004 1.296
RESID 73 (T): H 9.980 9.980 8.774 1.206
RESID 74 (G): N 111.500 111.500 110.794 0.706
RESID 74 (G): CA 45.300 45.300 46.478 -1.178
RESID 74 (G): H 8.580 8.580 7.800 0.780
RESID 75 (K): N 115.900 115.900 116.923 -1.023
RESID 75 (K): HA 4.140 4.140 4.506 -0.366
RESID 75 (K): CA 54.800 54.800 55.519 -0.719
RESID 75 (K): CB 34.200 34.200 34.020 0.180
RESID 75 (K): H 7.900 7.900 7.597 0.303
RESID 76 (S): N 111.000 111.000 113.013 -2.013
RESID 76 (S): HA 4.160 4.160 3.848 0.312
RESID 76 (S): CA 61.400 61.400 56.771 4.629
RESID 76 (S): CB 64.300 64.300 64.772 -0.472
RESID 76 (S): H 6.520 6.520 6.818 -0.298
RESID 77 (S): N 117.100 117.100 112.694 4.406
RESID 77 (S): HA 4.220 4.220 4.657 -0.437
RESID 77 (S): CA 59.800 59.800 58.996 0.804
RESID 77 (S): CB 64.400 64.400 63.913 0.487
RESID 77 (S): H 9.030 9.030 8.442 0.588
RESID 78 (D): N 122.100 122.100 121.612 0.488
RESID 78 (D): HA 4.930 4.930 4.799 0.131
RESID 78 (D): CA 52.400 52.400 53.802 -1.402
RESID 78 (D): CB 40.800 40.800 44.682 -3.882
RESID 78 (D): H 8.340 8.340 7.337 1.003
RESID 79 (C): N 122.200 122.200 121.555 0.645
RESID 79 (C): HA 5.320 5.320 4.975 0.345
RESID 79 (C): CA 52.000 52.000 55.607 -3.607
RESID 79 (C): CB 39.300 39.300 28.125 11.175
RESID 79 (C): H 8.960 8.960 8.318 0.642
RESID 80 (P): HA 4.410 4.410 4.573 -0.163
RESID 80 (P): CA 63.500 63.500 63.053 0.447
RESID 80 (P): CB 32.400 32.400 32.178 0.222
RESID 81 (W): N 120.500 120.500 121.769 -1.269
RESID 81 (W): HA 4.550 4.550 4.657 -0.107
RESID 81 (W): CA 56.400 56.400 53.822 2.578
RESID 81 (W): CB 29.500 29.500 28.395 1.105
RESID 81 (W): H 8.400 8.400 8.386 0.014
RESID 82 (N): N 120.400 120.400 116.533 3.867
RESID 82 (N): HA 4.750 4.750 4.440 0.310
RESID 82 (N): CA 53.100 53.100 53.998 -0.899
RESID 82 (N): CB 39.000 39.000 37.075 1.925
RESID 82 (N): H 8.040 8.040 8.404 -0.364
N HA C CA CB H
RESID 3 (P): ----- -0.023 ----- 0.398 -0.648 -----
RESID 4 (V): -0.627 -0.407 ----- 1.240 1.864 0.020
RESID 5 (C): -6.814 0.292 ----- -5.443 ----- -0.255
RESID 6 (G): -3.640 ----- ----- 1.486 ----- 0.078
RESID 7 (N): 3.282 0.365 ----- -0.684 -0.464 0.181
RESID 8 (K): -1.584 0.063 ----- -0.198 1.649 -0.219
RESID 9 (I): 15.145 0.221 ----- -0.647 0.016 0.232
RESID 10 (L): 4.827 -0.132 ----- 0.249 1.759 -0.219
RESID 11 (E): 4.896 0.323 ----- -0.937 0.535 0.397
RESID 12 (Q): 2.220 -0.233 ----- 0.303 -0.797 0.584
RESID 13 (G): 1.197 ----- ----- -1.067 ----- -0.155
RESID 14 (E): 4.244 0.384 ----- -1.449 -0.093 0.337
RESID 15 (D): -2.947 0.552 ----- -4.129 -2.010 0.534
RESID 16 (C): ----- -0.203 ----- ----- ----- 0.456
RESID 17 (D): -7.923 0.062 ----- -1.563 -2.629 0.203
RESID 18 (C): ----- -0.214 ----- ----- 12.064 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.259
RESID 20 (S): ----- 0.413 ----- -1.520 0.386 -0.618
RESID 21 (P): ----- 0.038 ----- -1.446 0.192 -----
RESID 22 (A): 1.143 0.166 ----- 0.074 -0.392 -0.039
RESID 23 (N): 4.398 -0.121 ----- -0.671 -2.040 -0.405
RESID 24 (C): ----- 0.602 ----- ----- ----- 0.930
RESID 25 (Q): ----- 0.409 ----- ----- ----- -0.276
RESID 26 (D): ----- 0.437 ----- ----- ----- -0.255
RESID 27 (R): ----- 0.124 ----- -0.565 ----- 0.701
RESID 28 (C): ----- -0.712 ----- -3.959 -7.185 0.298
RESID 29 (C): -5.085 0.300 ----- -2.172 ----- -0.152
RESID 30 (N): ----- -0.156 ----- ----- -1.073 0.461
RESID 31 (A): 2.906 -0.137 ----- 0.068 -0.196 0.588
RESID 32 (A): -1.612 0.030 ----- 0.409 -0.063 0.056
RESID 33 (T): -6.620 0.043 ----- -0.256 1.493 -0.075
RESID 34 (C): 2.204 -0.090 ----- -3.614 ----- 0.658
RESID 35 (K): -2.780 0.300 ----- -1.542 0.096 -0.181
RESID 36 (L): -3.644 0.407 ----- ----- 1.131 -0.100
RESID 37 (T): ----- -0.229 ----- -0.641 -0.971 0.400
RESID 38 (P): ----- 0.113 ----- 0.254 -0.218 -----
RESID 39 (G): 2.492 ----- ----- 0.212 ----- 0.198
RESID 40 (S): -1.337 0.080 ----- 0.376 0.833 0.601
RESID 41 (Q): -4.139 0.109 ----- -2.375 2.289 1.256
RESID 42 (C): -1.691 0.057 ----- -3.837 15.599 -0.083
RESID 43 (N): -7.986 0.181 ----- -1.807 0.287 0.257
RESID 44 (Y): 3.138 0.301 ----- -2.502 0.938 0.565
RESID 45 (G): 2.684 ----- ----- -0.921 ----- -0.223
RESID 46 (E): 0.571 0.210 ----- -1.392 -0.931 0.477
RESID 47 (C): -4.793 0.054 ----- -1.062 15.431 0.954
RESID 48 (C): 3.979 -0.117 ----- -3.221 14.759 0.146
RESID 49 (D): 4.928 -0.096 ----- -0.717 -2.168 1.308
RESID 50 (Q): 6.175 -0.013 ----- -2.681 -1.849 0.525
RESID 51 (C): -6.373 -0.368 ----- ----- 15.071 0.244
RESID 52 (R): 1.906 0.135 ----- 0.440 -2.021 0.272
RESID 53 (F): -0.423 0.016 ----- -0.573 -0.860 0.054
RESID 54 (K): -2.763 0.122 ----- 0.923 2.297 0.292
RESID 55 (K): -5.398 0.124 ----- -0.193 0.074 0.432
RESID 56 (A): -0.608 -0.063 ----- -0.661 -0.536 0.326
RESID 57 (G): -2.009 ----- ----- 0.224 ----- 0.003
RESID 58 (T): -2.946 -0.248 ----- 0.713 0.689 -0.125
RESID 59 (V): 2.036 -0.129 ----- 2.245 0.133 0.456
RESID 60 (C): -5.542 0.445 ----- -3.904 15.889 0.597
RESID 61 (R): 5.716 -0.282 ----- 1.213 -2.057 0.161
RESID 62 (I): 10.285 -0.541 ----- -0.961 -2.007 0.038
RESID 63 (A): -3.180 -0.133 ----- -2.438 1.640 -0.453
RESID 64 (R): -0.598 -0.180 ----- 0.306 0.160 -0.555
RESID 65 (G): -1.588 ----- ----- 0.605 ----- -0.193
RESID 66 (D): 1.355 0.052 ----- -0.847 -3.589 1.318
RESID 67 (W): -3.283 -0.389 ----- -0.918 -0.719 -0.006
RESID 68 (N): 1.064 -0.172 ----- -0.890 -1.073 -0.698
RESID 69 (D): 0.451 0.085 ----- -3.172 -3.253 -0.249
RESID 70 (D): -0.397 -0.140 ----- -0.400 -0.090 0.081
RESID 71 (Y): -4.717 0.156 ----- -0.598 -0.160 0.289
RESID 72 (C): -2.340 0.447 ----- -6.335 8.150 0.723
RESID 73 (T): -1.757 -0.017 ----- 0.987 1.296 1.206
RESID 74 (G): 0.706 ----- ----- -1.178 ----- 0.780
RESID 75 (K): -1.023 -0.366 ----- -0.719 0.180 0.303
RESID 76 (S): -2.013 0.312 ----- 4.629 -0.472 -0.298
RESID 77 (S): 4.406 -0.437 ----- 0.804 0.487 0.588
RESID 78 (D): 0.488 0.131 ----- -1.402 -3.882 1.003
RESID 79 (C): 0.645 0.345 ----- -3.607 11.175 0.642
RESID 80 (P): ----- -0.163 ----- 0.447 0.222 -----
RESID 81 (W): -1.269 -0.107 ----- 2.578 1.105 0.014
RESID 82 (N): 3.867 0.310 ----- -0.899 1.925 -0.364
DATA CS_STAT_INFO N RMS: 4.208 ppm Count: 65 Average Difference: 0.125 +/- 4.239 ppm
DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 89 Average Difference: -0.089 +/- 0.299 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.987 ppm Count: 72 Average Difference: 0.859 +/- 1.804 ppm
DATA CS_STAT_INFO CB RMS: 5.092 ppm Count: 65 Average Difference: -1.330 +/- 4.954 ppm
DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 75 Average Difference: -0.224 +/- 0.456 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.531 0.289
RESID 2 (P): CA 61.900 61.900 62.363 -0.463
RESID 2 (P): CB 30.700 30.700 31.576 -0.876
RESID 3 (P): HA 4.540 4.540 4.438 0.102
RESID 3 (P): CA 62.900 62.900 62.513 0.387
RESID 3 (P): CB 32.100 32.100 32.325 -0.226
RESID 4 (V): N 121.900 121.900 123.240 -1.340
RESID 4 (V): HA 4.200 4.200 4.359 -0.159
RESID 4 (V): CA 62.300 62.300 61.328 0.972
RESID 4 (V): CB 32.800 32.800 29.975 2.825
RESID 4 (V): H 8.330 8.330 8.333 -0.003
RESID 5 (C): N 120.900 120.900 127.411 -6.511
RESID 5 (C): HA 4.700 4.700 4.361 0.339
RESID 5 (C): CA 53.600 53.600 59.517 -5.917
RESID 5 (C): H 8.500 8.500 8.521 -0.021
RESID 6 (G): N 110.200 110.200 113.826 -3.626
RESID 6 (G): CA 46.300 46.300 44.740 1.560
RESID 6 (G): H 8.490 8.490 8.397 0.093
RESID 7 (N): N 120.100 120.100 117.084 3.016
RESID 7 (N): HA 4.730 4.730 4.366 0.364
RESID 7 (N): CA 53.200 53.200 53.886 -0.686
RESID 7 (N): CB 38.700 38.700 38.965 -0.265
RESID 7 (N): H 8.320 8.320 8.243 0.077
RESID 8 (K): N 121.300 121.300 121.354 -0.054
RESID 8 (K): HA 4.340 4.340 4.289 0.051
RESID 8 (K): CA 56.600 56.600 56.468 0.132
RESID 8 (K): CB 32.900 32.900 31.355 1.545
RESID 8 (K): H 8.260 8.260 8.415 -0.155
RESID 9 (I): N 136.600 136.600 120.667 15.933
RESID 9 (I): HA 4.140 4.140 3.853 0.287
RESID 9 (I): CA 61.300 61.300 62.106 -0.806
RESID 9 (I): CB 38.200 38.200 38.015 0.185
RESID 9 (I): H 8.150 8.150 7.837 0.313
RESID 10 (L): N 125.700 125.700 120.680 5.020
RESID 10 (L): HA 4.420 4.420 4.436 -0.016
RESID 10 (L): CA 55.200 55.200 55.507 -0.307
RESID 10 (L): CB 42.300 42.300 40.846 1.454
RESID 10 (L): H 8.230 8.230 8.350 -0.120
RESID 11 (E): N 120.600 120.600 113.809 6.791
RESID 11 (E): HA 4.470 4.470 4.134 0.336
RESID 11 (E): CA 55.500 55.500 56.430 -0.930
RESID 11 (E): CB 28.900 28.900 28.736 0.164
RESID 11 (E): H 8.250 8.250 7.998 0.252
RESID 12 (Q): N 121.600 121.600 117.208 4.392
RESID 12 (Q): HA 4.350 4.350 4.751 -0.401
RESID 12 (Q): CA 56.600 56.600 54.790 1.810
RESID 12 (Q): CB 29.200 29.200 30.159 -0.959
RESID 12 (Q): H 8.460 8.460 7.708 0.752
RESID 13 (G): N 110.700 110.700 109.861 0.839
RESID 13 (G): CA 45.700 45.700 44.980 0.720
RESID 13 (G): H 8.660 8.660 8.979 -0.319
RESID 14 (E): N 118.900 118.900 118.271 0.629
RESID 14 (E): HA 4.530 4.530 4.348 0.182
RESID 14 (E): CA 55.600 55.600 56.823 -1.223
RESID 14 (E): CB 29.700 29.700 30.531 -0.831
RESID 14 (E): H 8.230 8.230 7.894 0.336
RESID 15 (D): N 118.400 118.400 118.986 -0.586
RESID 15 (D): HA 4.990 4.990 4.794 0.196
RESID 15 (D): CA 53.500 53.500 55.191 -1.691
RESID 15 (D): CB 39.700 39.700 44.148 -4.448
RESID 15 (D): H 8.330 8.330 8.405 -0.075
RESID 16 (C): HA 4.340 4.340 4.470 -0.130
RESID 16 (C): H 8.510 8.510 8.092 0.418
RESID 17 (D): N 116.700 116.700 124.622 -7.922
RESID 17 (D): HA 4.740 4.740 4.312 0.428
RESID 17 (D): CA 53.100 53.100 55.313 -2.213
RESID 17 (D): CB 38.600 38.600 39.466 -0.866
RESID 17 (D): H 8.180 8.180 8.742 -0.562
RESID 18 (C): HA 4.730 4.730 3.999 0.731
RESID 18 (C): CB 41.900 41.900 26.929 14.971
RESID 19 (G): H 8.220 8.220 8.562 -0.342
RESID 20 (S): HA 4.920 4.920 4.445 0.475
RESID 20 (S): CA 55.700 55.700 57.768 -2.068
RESID 20 (S): CB 63.500 63.500 62.958 0.542
RESID 20 (S): H 7.830 7.830 8.472 -0.642
RESID 21 (P): HA 4.240 4.240 4.251 -0.011
RESID 21 (P): CA 63.400 63.400 64.741 -1.341
RESID 21 (P): CB 31.800 31.800 31.346 0.454
RESID 22 (A): N 119.900 119.900 117.438 2.462
RESID 22 (A): HA 4.220 4.220 4.101 0.119
RESID 22 (A): CA 54.200 54.200 54.114 0.086
RESID 22 (A): CB 18.500 18.500 18.805 -0.305
RESID 22 (A): H 8.180 8.180 8.209 -0.029
RESID 23 (N): N 116.300 116.300 112.686 3.614
RESID 23 (N): HA 4.670 4.670 4.965 -0.295
RESID 23 (N): CA 53.200 53.200 52.566 0.634
RESID 23 (N): CB 39.300 39.300 40.056 -0.756
RESID 23 (N): H 7.960 7.960 8.286 -0.326
RESID 24 (C): HA 4.720 4.720 4.161 0.559
RESID 24 (C): H 8.510 8.510 7.636 0.874
RESID 25 (Q): HA 4.460 4.460 3.911 0.549
RESID 25 (Q): H 8.320 8.320 8.396 -0.076
RESID 26 (D): HA 4.740 4.740 4.800 -0.060
RESID 26 (D): H 8.580 8.580 8.300 0.280
RESID 27 (R): HA 4.680 4.680 4.318 0.362
RESID 27 (R): CA 54.700 54.700 57.941 -3.241
RESID 27 (R): H 8.550 8.550 7.564 0.986
RESID 28 (C): HA 4.120 4.120 4.866 -0.746
RESID 28 (C): CA 54.400 54.400 56.970 -2.570
RESID 28 (C): CB 19.000 19.000 26.353 -7.353
RESID 28 (C): H 8.910 8.910 8.397 0.513
RESID 29 (C): N 113.300 113.300 119.828 -6.528
RESID 29 (C): HA 5.010 5.010 5.136 -0.126
RESID 29 (C): CA 54.300 54.300 56.001 -1.701
RESID 29 (C): H 7.730 7.730 7.754 -0.024
RESID 30 (N): HA 4.730 4.730 5.029 -0.299
RESID 30 (N): CB 38.700 38.700 40.266 -1.566
RESID 30 (N): H 8.870 8.870 8.929 -0.059
RESID 31 (A): N 129.400 129.400 126.799 2.601
RESID 31 (A): HA 4.120 4.120 4.299 -0.179
RESID 31 (A): CA 54.400 54.400 54.648 -0.248
RESID 31 (A): CB 19.000 19.000 19.213 -0.213
RESID 31 (A): H 8.890 8.890 8.598 0.292
RESID 32 (A): N 116.400 116.400 117.315 -0.915
RESID 32 (A): HA 4.340 4.340 4.344 -0.004
RESID 32 (A): CA 53.800 53.800 53.275 0.525
RESID 32 (A): CB 19.100 19.100 18.922 0.178
RESID 32 (A): H 8.250 8.250 8.334 -0.084
RESID 33 (T): N 104.300 104.300 110.633 -6.333
RESID 33 (T): HA 4.430 4.430 4.391 0.039
RESID 33 (T): CA 60.500 60.500 60.987 -0.487
RESID 33 (T): CB 70.600 70.600 69.437 1.163
RESID 33 (T): H 7.320 7.320 7.389 -0.069
RESID 34 (C): N 123.400 123.400 121.041 2.359
RESID 34 (C): HA 4.170 4.170 4.171 -0.001
RESID 34 (C): CA 56.500 56.500 60.104 -3.604
RESID 34 (C): H 8.710 8.710 8.208 0.502
RESID 35 (K): N 116.900 116.900 115.979 0.921
RESID 35 (K): HA 4.960 4.960 4.745 0.215
RESID 35 (K): CA 53.900 53.900 55.408 -1.508
RESID 35 (K): CB 35.900 35.900 35.583 0.317
RESID 35 (K): H 7.450 7.450 7.815 -0.365
RESID 36 (L): N 119.300 119.300 119.853 -0.553
RESID 36 (L): HA 4.800 4.800 4.371 0.429
RESID 36 (L): CB 42.400 42.400 42.427 -0.027
RESID 36 (L): H 8.290 8.290 8.497 -0.207
RESID 37 (T): HA 4.340 4.340 4.795 -0.455
RESID 37 (T): CA 60.200 60.200 58.903 1.297
RESID 37 (T): CB 67.700 67.700 68.876 -1.176
RESID 37 (T): H 8.380 8.380 8.101 0.279
RESID 38 (P): HA 4.380 4.380 4.213 0.167
RESID 38 (P): CA 64.800 64.800 64.436 0.365
RESID 38 (P): CB 31.500 31.500 31.208 0.292
RESID 39 (G): N 113.300 113.300 113.548 -0.248
RESID 39 (G): CA 45.100 45.100 44.836 0.264
RESID 39 (G): H 8.830 8.830 8.420 0.410
RESID 40 (S): N 116.700 116.700 117.602 -0.902
RESID 40 (S): HA 4.610 4.610 4.471 0.139
RESID 40 (S): CA 58.800 58.800 58.806 -0.006
RESID 40 (S): CB 63.800 63.800 63.634 0.166
RESID 40 (S): H 8.280 8.280 7.829 0.451
RESID 41 (Q): N 120.600 120.600 125.534 -4.934
RESID 41 (Q): HA 4.110 4.110 4.141 -0.031
RESID 41 (Q): CA 55.200 55.200 56.222 -1.022
RESID 41 (Q): CB 31.100 31.100 29.576 1.524
RESID 41 (Q): H 9.190 9.190 7.924 1.266
RESID 42 (C): N 113.200 113.200 109.819 3.381
RESID 42 (C): HA 4.630 4.630 4.675 -0.045
RESID 42 (C): CA 53.700 53.700 56.720 -3.020
RESID 42 (C): CB 45.500 45.500 30.034 15.466
RESID 42 (C): H 7.710 7.710 7.211 0.499
RESID 43 (N): N 114.200 114.200 119.236 -5.036
RESID 43 (N): HA 4.940 4.940 4.618 0.322
RESID 43 (N): CA 53.000 53.000 54.129 -1.129
RESID 43 (N): CB 39.300 39.300 40.633 -1.333
RESID 43 (N): H 8.870 8.870 8.836 0.034
RESID 44 (Y): N 118.400 118.400 115.621 2.779
RESID 44 (Y): HA 4.850 4.850 4.736 0.114
RESID 44 (Y): CA 55.300 55.300 56.742 -1.442
RESID 44 (Y): CB 40.700 40.700 40.075 0.625
RESID 44 (Y): H 7.840 7.840 7.279 0.561
RESID 45 (G): N 110.600 110.600 110.009 0.591
RESID 45 (G): CA 44.000 44.000 45.047 -1.047
RESID 45 (G): H 7.960 7.960 8.136 -0.176
RESID 46 (E): N 120.700 120.700 119.824 0.876
RESID 46 (E): HA 4.280 4.280 4.173 0.107
RESID 46 (E): CA 58.500 58.500 58.720 -0.220
RESID 46 (E): CB 29.300 29.300 30.112 -0.812
RESID 46 (E): H 9.160 9.160 8.564 0.596
RESID 47 (C): N 112.400 112.400 119.091 -6.691
RESID 47 (C): HA 4.850 4.850 4.950 -0.100
RESID 47 (C): CA 57.100 57.100 57.064 0.036
RESID 47 (C): CB 41.200 41.200 25.645 15.555
RESID 47 (C): H 8.510 8.510 7.525 0.985
RESID 48 (C): N 123.200 123.200 121.720 1.480
RESID 48 (C): HA 5.160 5.160 5.262 -0.102
RESID 48 (C): CA 54.700 54.700 59.294 -4.594
RESID 48 (C): CB 45.700 45.700 29.607 16.093
RESID 48 (C): H 7.810 7.810 7.847 -0.037
RESID 49 (D): N 127.400 127.400 122.355 5.045
RESID 49 (D): HA 4.890 4.890 4.739 0.151
RESID 49 (D): CA 53.500 53.500 54.450 -0.951
RESID 49 (D): CB 42.400 42.400 42.601 -0.201
RESID 49 (D): H 9.670 9.670 8.595 1.075
RESID 50 (Q): N 127.000 127.000 121.634 5.366
RESID 50 (Q): HA 3.940 3.940 3.960 -0.020
RESID 50 (Q): CA 56.800 56.800 57.191 -0.391
RESID 50 (Q): CB 26.500 26.500 27.483 -0.983
RESID 50 (Q): H 9.450 9.450 8.622 0.828
RESID 51 (C): N 106.100 106.100 113.386 -7.286
RESID 51 (C): HA 4.760 4.760 4.499 0.261
RESID 51 (C): CB 43.200 43.200 24.889 18.311
RESID 51 (C): H 8.700 8.700 8.531 0.169
RESID 52 (R): N 121.000 121.000 115.968 5.032
RESID 52 (R): HA 4.690 4.690 4.360 0.330
RESID 52 (R): CA 55.400 55.400 54.677 0.723
RESID 52 (R): CB 33.100 33.100 34.569 -1.469
RESID 52 (R): H 7.960 7.960 7.063 0.897
RESID 53 (F): N 120.300 120.300 120.406 -0.106
RESID 53 (F): HA 5.050 5.050 4.803 0.247
RESID 53 (F): CA 56.100 56.100 57.381 -1.281
RESID 53 (F): CB 38.200 38.200 39.344 -1.144
RESID 53 (F): H 8.400 8.400 8.261 0.139
RESID 54 (K): N 123.300 123.300 123.939 -0.639
RESID 54 (K): HA 4.250 4.250 4.163 0.087
RESID 54 (K): CA 57.500 57.500 56.427 1.073
RESID 54 (K): CB 34.300 34.300 32.787 1.513
RESID 54 (K): H 8.540 8.540 8.595 -0.055
RESID 55 (K): N 119.400 119.400 125.305 -5.905
RESID 55 (K): HA 4.110 4.110 4.025 0.085
RESID 55 (K): CA 56.500 56.500 56.662 -0.162
RESID 55 (K): CB 33.400 33.400 33.366 0.034
RESID 55 (K): H 8.440 8.440 8.423 0.017
RESID 56 (A): N 126.700 126.700 127.179 -0.479
RESID 56 (A): HA 3.920 3.920 4.068 -0.148
RESID 56 (A): CA 52.900 52.900 53.814 -0.914
RESID 56 (A): CB 18.100 18.100 18.607 -0.507
RESID 56 (A): H 8.930 8.930 8.596 0.334
RESID 57 (G): N 109.300 109.300 110.868 -1.568
RESID 57 (G): CA 45.100 45.100 44.856 0.244
RESID 57 (G): H 8.460 8.460 8.435 0.025
RESID 58 (T): N 117.200 117.200 120.022 -2.822
RESID 58 (T): HA 4.260 4.260 4.384 -0.124
RESID 58 (T): CA 63.300 63.300 63.741 -0.441
RESID 58 (T): CB 69.600 69.600 69.102 0.498
RESID 58 (T): H 7.660 7.660 7.786 -0.126
RESID 59 (V): N 130.400 130.400 127.866 2.534
RESID 59 (V): HA 3.900 3.900 3.894 0.006
RESID 59 (V): CA 64.400 64.400 62.840 1.560
RESID 59 (V): CB 31.900 31.900 32.129 -0.229
RESID 59 (V): H 9.190 9.190 8.849 0.341
RESID 60 (C): N 121.800 121.800 126.346 -4.546
RESID 60 (C): HA 5.050 5.050 4.646 0.404
RESID 60 (C): CA 54.400 54.400 57.928 -3.528
RESID 60 (C): CB 43.000 43.000 27.337 15.663
RESID 60 (C): H 9.130 9.130 8.253 0.877
RESID 61 (R): N 124.100 124.100 118.377 5.723
RESID 61 (R): HA 4.360 4.360 4.633 -0.273
RESID 61 (R): CA 56.800 56.800 55.505 1.295
RESID 61 (R): CB 32.800 32.800 34.747 -1.947
RESID 61 (R): H 7.580 7.580 7.404 0.176
RESID 62 (I): N 126.200 126.200 115.888 10.312
RESID 62 (I): HA 4.090 4.090 4.615 -0.525
RESID 62 (I): CA 60.300 60.300 61.261 -0.961
RESID 62 (I): CB 38.700 38.700 40.674 -1.974
RESID 62 (I): H 8.490 8.490 8.464 0.026
RESID 63 (A): N 129.400 129.400 131.994 -2.594
RESID 63 (A): HA 4.310 4.310 4.431 -0.121
RESID 63 (A): CA 51.900 51.900 54.115 -2.215
RESID 63 (A): CB 20.600 20.600 19.090 1.510
RESID 63 (A): H 8.100 8.100 8.566 -0.466
RESID 64 (R): N 120.500 120.500 121.601 -1.101
RESID 64 (R): HA 4.290 4.290 4.426 -0.136
RESID 64 (R): CA 56.200 56.200 55.890 0.310
RESID 64 (R): CB 30.500 30.500 29.996 0.504
RESID 64 (R): H 8.140 8.140 8.695 -0.555
RESID 65 (G): N 110.500 110.500 114.250 -3.750
RESID 65 (G): CA 45.100 45.100 44.600 0.500
RESID 65 (G): H 8.040 8.040 8.442 -0.402
RESID 66 (D): N 120.700 120.700 118.947 1.753
RESID 66 (D): HA 4.610 4.610 4.480 0.130
RESID 66 (D): CA 53.300 53.300 53.741 -0.441
RESID 66 (D): CB 37.600 37.600 40.297 -2.697
RESID 66 (D): H 8.380 8.380 7.196 1.184
RESID 67 (W): N 120.100 120.100 123.042 -2.942
RESID 67 (W): HA 4.760 4.760 5.061 -0.301
RESID 67 (W): CA 57.200 57.200 57.891 -0.691
RESID 67 (W): CB 29.100 29.100 29.524 -0.424
RESID 67 (W): H 7.950 7.950 7.578 0.372
RESID 68 (N): N 118.400 118.400 117.410 0.990
RESID 68 (N): HA 4.790 4.790 4.960 -0.170
RESID 68 (N): CA 52.800 52.800 53.697 -0.897
RESID 68 (N): CB 39.300 39.300 40.424 -1.124
RESID 68 (N): H 8.180 8.180 8.875 -0.695
RESID 69 (D): N 118.500 118.500 118.171 0.329
RESID 69 (D): HA 4.620 4.620 4.546 0.074
RESID 69 (D): CA 53.200 53.200 56.340 -3.140
RESID 69 (D): CB 38.000 38.000 41.241 -3.241
RESID 69 (D): H 8.130 8.130 8.382 -0.252
RESID 70 (D): N 120.500 120.500 120.725 -0.225
RESID 70 (D): HA 5.100 5.100 5.264 -0.164
RESID 70 (D): CA 52.500 52.500 52.907 -0.407
RESID 70 (D): CB 42.600 42.600 42.988 -0.388
RESID 70 (D): H 8.140 8.140 8.081 0.059
RESID 71 (Y): N 118.900 118.900 123.398 -4.498
RESID 71 (Y): HA 5.210 5.210 5.006 0.204
RESID 71 (Y): CA 56.300 56.300 57.096 -0.797
RESID 71 (Y): CB 42.200 42.200 42.841 -0.641
RESID 71 (Y): H 8.450 8.450 8.209 0.241
RESID 72 (C): N 119.800 119.800 121.054 -1.254
RESID 72 (C): HA 4.900 4.900 4.382 0.518
RESID 72 (C): CA 53.400 53.400 60.478 -7.078
RESID 72 (C): CB 37.200 37.200 28.274 8.925
RESID 72 (C): H 9.330 9.330 8.694 0.636
RESID 73 (T): N 112.700 112.700 114.177 -1.477
RESID 73 (T): HA 4.430 4.430 4.384 0.046
RESID 73 (T): CA 62.300 62.300 62.068 0.232
RESID 73 (T): CB 71.300 71.300 70.387 0.913
RESID 73 (T): H 9.980 9.980 8.659 1.321
RESID 74 (G): N 111.500 111.500 111.886 -0.386
RESID 74 (G): CA 45.300 45.300 46.469 -1.169
RESID 74 (G): H 8.580 8.580 8.048 0.532
RESID 75 (K): N 115.900 115.900 117.949 -2.049
RESID 75 (K): HA 4.140 4.140 4.580 -0.440
RESID 75 (K): CA 54.800 54.800 55.809 -1.009
RESID 75 (K): CB 34.200 34.200 33.853 0.347
RESID 75 (K): H 7.900 7.900 7.578 0.322
RESID 76 (S): N 111.000 111.000 111.837 -0.837
RESID 76 (S): HA 4.160 4.160 3.910 0.249
RESID 76 (S): CA 61.400 61.400 56.293 5.107
RESID 76 (S): CB 64.300 64.300 64.956 -0.656
RESID 76 (S): H 6.520 6.520 6.877 -0.357
RESID 77 (S): N 117.100 117.100 114.427 2.673
RESID 77 (S): HA 4.220 4.220 4.393 -0.173
RESID 77 (S): CA 59.800 59.800 58.250 1.550
RESID 77 (S): CB 64.400 64.400 63.636 0.764
RESID 77 (S): H 9.030 9.030 8.281 0.749
RESID 78 (D): N 122.100 122.100 123.380 -1.280
RESID 78 (D): HA 4.930 4.930 4.728 0.202
RESID 78 (D): CA 52.400 52.400 54.049 -1.649
RESID 78 (D): CB 40.800 40.800 43.127 -2.327
RESID 78 (D): H 8.340 8.340 7.457 0.883
RESID 79 (C): N 122.200 122.200 121.614 0.586
RESID 79 (C): HA 5.320 5.320 4.809 0.511
RESID 79 (C): CA 52.000 52.000 55.502 -3.502
RESID 79 (C): CB 39.300 39.300 28.540 10.760
RESID 79 (C): H 8.960 8.960 8.514 0.446
RESID 80 (P): HA 4.410 4.410 4.610 -0.200
RESID 80 (P): CA 63.500 63.500 62.982 0.518
RESID 80 (P): CB 32.400 32.400 32.260 0.140
RESID 81 (W): N 120.500 120.500 121.681 -1.181
RESID 81 (W): HA 4.550 4.550 4.602 -0.052
RESID 81 (W): CA 56.400 56.400 54.898 1.502
RESID 81 (W): CB 29.500 29.500 28.793 0.707
RESID 81 (W): H 8.400 8.400 8.509 -0.109
RESID 82 (N): N 120.400 120.400 115.956 4.444
RESID 82 (N): HA 4.750 4.750 4.378 0.372
RESID 82 (N): CA 53.100 53.100 54.028 -0.928
RESID 82 (N): CB 39.000 39.000 36.811 2.189
RESID 82 (N): H 8.040 8.040 8.582 -0.542
N HA C CA CB H
RESID 3 (P): ----- 0.102 ----- 0.387 -0.226 -----
RESID 4 (V): -1.340 -0.159 ----- 0.972 2.825 -0.003
RESID 5 (C): -6.511 0.339 ----- -5.917 ----- -0.021
RESID 6 (G): -3.626 ----- ----- 1.560 ----- 0.093
RESID 7 (N): 3.016 0.364 ----- -0.686 -0.265 0.077
RESID 8 (K): -0.054 0.051 ----- 0.132 1.545 -0.155
RESID 9 (I): 15.933 0.287 ----- -0.806 0.185 0.313
RESID 10 (L): 5.020 -0.016 ----- -0.307 1.454 -0.120
RESID 11 (E): 6.791 0.336 ----- -0.930 0.164 0.252
RESID 12 (Q): 4.392 -0.401 ----- 1.810 -0.959 0.752
RESID 13 (G): 0.839 ----- ----- 0.720 ----- -0.319
RESID 14 (E): 0.629 0.182 ----- -1.223 -0.831 0.336
RESID 15 (D): -0.586 0.196 ----- -1.691 -4.448 -0.075
RESID 16 (C): ----- -0.130 ----- ----- ----- 0.418
RESID 17 (D): -7.922 0.428 ----- -2.213 -0.866 -0.562
RESID 18 (C): ----- 0.731 ----- ----- 14.971 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.342
RESID 20 (S): ----- 0.475 ----- -2.068 0.542 -0.642
RESID 21 (P): ----- -0.011 ----- -1.341 0.454 -----
RESID 22 (A): 2.462 0.119 ----- 0.086 -0.305 -0.029
RESID 23 (N): 3.614 -0.295 ----- 0.634 -0.756 -0.326
RESID 24 (C): ----- 0.559 ----- ----- ----- 0.874
RESID 25 (Q): ----- 0.549 ----- ----- ----- -0.076
RESID 26 (D): ----- -0.060 ----- ----- ----- 0.280
RESID 27 (R): ----- 0.362 ----- -3.241 ----- 0.986
RESID 28 (C): ----- -0.746 ----- -2.570 -7.353 0.513
RESID 29 (C): -6.528 -0.126 ----- -1.701 ----- -0.024
RESID 30 (N): ----- -0.299 ----- ----- -1.566 -0.059
RESID 31 (A): 2.601 -0.179 ----- -0.248 -0.213 0.292
RESID 32 (A): -0.915 -0.004 ----- 0.525 0.178 -0.084
RESID 33 (T): -6.333 0.039 ----- -0.487 1.163 -0.069
RESID 34 (C): 2.359 -0.001 ----- -3.604 ----- 0.502
RESID 35 (K): 0.921 0.215 ----- -1.508 0.317 -0.365
RESID 36 (L): -0.553 0.429 ----- ----- -0.027 -0.207
RESID 37 (T): ----- -0.455 ----- 1.297 -1.176 0.279
RESID 38 (P): ----- 0.167 ----- 0.365 0.292 -----
RESID 39 (G): -0.248 ----- ----- 0.264 ----- 0.410
RESID 40 (S): -0.902 0.139 ----- -0.006 0.166 0.451
RESID 41 (Q): -4.934 -0.031 ----- -1.022 1.524 1.266
RESID 42 (C): 3.381 -0.045 ----- -3.020 15.466 0.499
RESID 43 (N): -5.036 0.322 ----- -1.129 -1.333 0.034
RESID 44 (Y): 2.779 0.114 ----- -1.442 0.625 0.561
RESID 45 (G): 0.591 ----- ----- -1.047 ----- -0.176
RESID 46 (E): 0.876 0.107 ----- -0.220 -0.812 0.596
RESID 47 (C): -6.691 -0.100 ----- 0.036 15.555 0.985
RESID 48 (C): 1.480 -0.102 ----- -4.594 16.093 -0.037
RESID 49 (D): 5.045 0.151 ----- -0.951 -0.201 1.075
RESID 50 (Q): 5.366 -0.020 ----- -0.391 -0.983 0.828
RESID 51 (C): -7.286 0.261 ----- ----- 18.311 0.169
RESID 52 (R): 5.032 0.330 ----- 0.723 -1.469 0.897
RESID 53 (F): -0.106 0.247 ----- -1.281 -1.144 0.139
RESID 54 (K): -0.639 0.087 ----- 1.073 1.513 -0.055
RESID 55 (K): -5.905 0.085 ----- -0.162 0.034 0.017
RESID 56 (A): -0.479 -0.148 ----- -0.914 -0.507 0.334
RESID 57 (G): -1.568 ----- ----- 0.244 ----- 0.025
RESID 58 (T): -2.822 -0.124 ----- -0.441 0.498 -0.126
RESID 59 (V): 2.534 0.006 ----- 1.560 -0.229 0.341
RESID 60 (C): -4.546 0.404 ----- -3.528 15.663 0.877
RESID 61 (R): 5.723 -0.273 ----- 1.295 -1.947 0.176
RESID 62 (I): 10.312 -0.525 ----- -0.961 -1.974 0.026
RESID 63 (A): -2.594 -0.121 ----- -2.215 1.510 -0.466
RESID 64 (R): -1.101 -0.136 ----- 0.310 0.504 -0.555
RESID 65 (G): -3.750 ----- ----- 0.500 ----- -0.402
RESID 66 (D): 1.753 0.130 ----- -0.441 -2.697 1.184
RESID 67 (W): -2.942 -0.301 ----- -0.691 -0.424 0.372
RESID 68 (N): 0.990 -0.170 ----- -0.897 -1.124 -0.695
RESID 69 (D): 0.329 0.074 ----- -3.140 -3.241 -0.252
RESID 70 (D): -0.225 -0.164 ----- -0.407 -0.388 0.059
RESID 71 (Y): -4.498 0.204 ----- -0.797 -0.641 0.241
RESID 72 (C): -1.254 0.518 ----- -7.078 8.925 0.636
RESID 73 (T): -1.477 0.046 ----- 0.232 0.913 1.321
RESID 74 (G): -0.386 ----- ----- -1.169 ----- 0.532
RESID 75 (K): -2.049 -0.440 ----- -1.009 0.347 0.322
RESID 76 (S): -0.837 0.249 ----- 5.107 -0.656 -0.357
RESID 77 (S): 2.673 -0.173 ----- 1.550 0.764 0.749
RESID 78 (D): -1.280 0.202 ----- -1.649 -2.327 0.883
RESID 79 (C): 0.586 0.511 ----- -3.502 10.760 0.446
RESID 80 (P): ----- -0.200 ----- 0.518 0.140 -----
RESID 81 (W): -1.181 -0.052 ----- 1.502 0.707 -0.109
RESID 82 (N): 4.444 0.372 ----- -0.928 2.189 -0.542
DATA CS_STAT_INFO N RMS: 4.203 ppm Count: 65 Average Difference: -0.052 +/- 4.235 ppm
DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 89 Average Difference: -0.112 +/- 0.304 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.949 ppm Count: 72 Average Difference: 0.731 +/- 1.820 ppm
DATA CS_STAT_INFO CB RMS: 5.395 ppm Count: 65 Average Difference: -1.451 +/- 5.236 ppm
DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 75 Average Difference: -0.202 +/- 0.476 ppm
############################################################################
For conformer 19:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.501 0.319
RESID 2 (P): CA 61.900 61.900 62.190 -0.290
RESID 2 (P): CB 30.700 30.700 31.782 -1.082
RESID 3 (P): HA 4.540 4.540 4.433 0.107
RESID 3 (P): CA 62.900 62.900 62.877 0.023
RESID 3 (P): CB 32.100 32.100 32.858 -0.759
RESID 4 (V): N 121.900 121.900 122.870 -0.970
RESID 4 (V): HA 4.200 4.200 4.291 -0.091
RESID 4 (V): CA 62.300 62.300 62.109 0.191
RESID 4 (V): CB 32.800 32.800 32.669 0.131
RESID 4 (V): H 8.330 8.330 8.287 0.043
RESID 5 (C): N 120.900 120.900 124.482 -3.582
RESID 5 (C): HA 4.700 4.700 4.515 0.185
RESID 5 (C): CA 53.600 53.600 58.640 -5.040
RESID 5 (C): H 8.500 8.500 8.471 0.029
RESID 6 (G): N 110.200 110.200 112.865 -2.665
RESID 6 (G): CA 46.300 46.300 46.059 0.241
RESID 6 (G): H 8.490 8.490 8.831 -0.341
RESID 7 (N): N 120.100 120.100 115.113 4.987
RESID 7 (N): HA 4.730 4.730 4.318 0.412
RESID 7 (N): CA 53.200 53.200 53.580 -0.379
RESID 7 (N): CB 38.700 38.700 38.512 0.188
RESID 7 (N): H 8.320 8.320 8.343 -0.023
RESID 8 (K): N 121.300 121.300 121.966 -0.666
RESID 8 (K): HA 4.340 4.340 4.010 0.330
RESID 8 (K): CA 56.600 56.600 56.906 -0.306
RESID 8 (K): CB 32.900 32.900 31.619 1.281
RESID 8 (K): H 8.260 8.260 8.287 -0.027
RESID 9 (I): N 136.600 136.600 120.267 16.333
RESID 9 (I): HA 4.140 4.140 3.861 0.279
RESID 9 (I): CA 61.300 61.300 62.281 -0.981
RESID 9 (I): CB 38.200 38.200 38.236 -0.036
RESID 9 (I): H 8.150 8.150 7.942 0.208
RESID 10 (L): N 125.700 125.700 119.070 6.630
RESID 10 (L): HA 4.420 4.420 4.555 -0.135
RESID 10 (L): CA 55.200 55.200 54.729 0.471
RESID 10 (L): CB 42.300 42.300 40.517 1.783
RESID 10 (L): H 8.230 8.230 8.373 -0.143
RESID 11 (E): N 120.600 120.600 116.569 4.031
RESID 11 (E): HA 4.470 4.470 3.952 0.518
RESID 11 (E): CA 55.500 55.500 56.344 -0.844
RESID 11 (E): CB 28.900 28.900 28.896 0.004
RESID 11 (E): H 8.250 8.250 7.942 0.308
RESID 12 (Q): N 121.600 121.600 116.288 5.312
RESID 12 (Q): HA 4.350 4.350 4.476 -0.126
RESID 12 (Q): CA 56.600 56.600 54.952 1.648
RESID 12 (Q): CB 29.200 29.200 28.472 0.728
RESID 12 (Q): H 8.460 8.460 7.688 0.772
RESID 13 (G): N 110.700 110.700 109.441 1.259
RESID 13 (G): CA 45.700 45.700 47.771 -2.071
RESID 13 (G): H 8.660 8.660 8.711 -0.051
RESID 14 (E): N 118.900 118.900 116.375 2.525
RESID 14 (E): HA 4.530 4.530 4.216 0.314
RESID 14 (E): CA 55.600 55.600 56.815 -1.215
RESID 14 (E): CB 29.700 29.700 29.402 0.298
RESID 14 (E): H 8.230 8.230 8.567 -0.337
RESID 15 (D): N 118.400 118.400 120.416 -2.016
RESID 15 (D): HA 4.990 4.990 4.515 0.475
RESID 15 (D): CA 53.500 53.500 55.895 -2.395
RESID 15 (D): CB 39.700 39.700 40.868 -1.168
RESID 15 (D): H 8.330 8.330 8.373 -0.043
RESID 16 (C): HA 4.340 4.340 4.503 -0.163
RESID 16 (C): H 8.510 8.510 7.798 0.712
RESID 17 (D): N 116.700 116.700 121.504 -4.804
RESID 17 (D): HA 4.740 4.740 4.316 0.424
RESID 17 (D): CA 53.100 53.100 55.401 -2.301
RESID 17 (D): CB 38.600 38.600 40.815 -2.215
RESID 17 (D): H 8.180 8.180 8.596 -0.416
RESID 18 (C): HA 4.730 4.730 4.064 0.666
RESID 18 (C): CB 41.900 41.900 27.124 14.776
RESID 19 (G): H 8.220 8.220 8.756 -0.536
RESID 20 (S): HA 4.920 4.920 4.835 0.085
RESID 20 (S): CA 55.700 55.700 55.080 0.620
RESID 20 (S): CB 63.500 63.500 63.146 0.354
RESID 20 (S): H 7.830 7.830 7.973 -0.143
RESID 21 (P): HA 4.240 4.240 4.212 0.028
RESID 21 (P): CA 63.400 63.400 65.063 -1.663
RESID 21 (P): CB 31.800 31.800 31.516 0.284
RESID 22 (A): N 119.900 119.900 118.573 1.327
RESID 22 (A): HA 4.220 4.220 4.126 0.094
RESID 22 (A): CA 54.200 54.200 53.535 0.665
RESID 22 (A): CB 18.500 18.500 19.026 -0.525
RESID 22 (A): H 8.180 8.180 8.127 0.053
RESID 23 (N): N 116.300 116.300 114.794 1.506
RESID 23 (N): HA 4.670 4.670 4.847 -0.177
RESID 23 (N): CA 53.200 53.200 53.419 -0.218
RESID 23 (N): CB 39.300 39.300 40.772 -1.472
RESID 23 (N): H 7.960 7.960 8.201 -0.241
RESID 24 (C): HA 4.720 4.720 4.231 0.489
RESID 24 (C): H 8.510 8.510 8.514 -0.004
RESID 25 (Q): HA 4.460 4.460 4.657 -0.198
RESID 25 (Q): H 8.320 8.320 8.197 0.123
RESID 26 (D): HA 4.740 4.740 4.830 -0.090
RESID 26 (D): H 8.580 8.580 7.606 0.974
RESID 27 (R): HA 4.680 4.680 3.932 0.748
RESID 27 (R): CA 54.700 54.700 58.480 -3.780
RESID 27 (R): H 8.550 8.550 8.725 -0.175
RESID 28 (C): HA 4.120 4.120 5.058 -0.938
RESID 28 (C): CA 54.400 54.400 56.644 -2.244
RESID 28 (C): CB 19.000 19.000 27.020 -8.020
RESID 28 (C): H 8.910 8.910 8.014 0.896
RESID 29 (C): N 113.300 113.300 117.911 -4.611
RESID 29 (C): HA 5.010 5.010 4.584 0.426
RESID 29 (C): CA 54.300 54.300 58.205 -3.905
RESID 29 (C): H 7.730 7.730 8.021 -0.291
RESID 30 (N): HA 4.730 4.730 5.025 -0.295
RESID 30 (N): CB 38.700 38.700 39.885 -1.185
RESID 30 (N): H 8.870 8.870 8.607 0.263
RESID 31 (A): N 129.400 129.400 126.033 3.367
RESID 31 (A): HA 4.120 4.120 4.190 -0.070
RESID 31 (A): CA 54.400 54.400 54.098 0.302
RESID 31 (A): CB 19.000 19.000 18.805 0.195
RESID 31 (A): H 8.890 8.890 8.552 0.338
RESID 32 (A): N 116.400 116.400 119.493 -3.093
RESID 32 (A): HA 4.340 4.340 4.182 0.158
RESID 32 (A): CA 53.800 53.800 54.253 -0.453
RESID 32 (A): CB 19.100 19.100 18.859 0.241
RESID 32 (A): H 8.250 8.250 7.571 0.679
RESID 33 (T): N 104.300 104.300 113.222 -8.922
RESID 33 (T): HA 4.430 4.430 4.326 0.104
RESID 33 (T): CA 60.500 60.500 61.666 -1.166
RESID 33 (T): CB 70.600 70.600 69.144 1.456
RESID 33 (T): H 7.320 7.320 7.419 -0.099
RESID 34 (C): N 123.400 123.400 119.672 3.728
RESID 34 (C): HA 4.170 4.170 4.139 0.031
RESID 34 (C): CA 56.500 56.500 60.012 -3.512
RESID 34 (C): H 8.710 8.710 8.268 0.442
RESID 35 (K): N 116.900 116.900 118.230 -1.330
RESID 35 (K): HA 4.960 4.960 4.615 0.345
RESID 35 (K): CA 53.900 53.900 54.902 -1.002
RESID 35 (K): CB 35.900 35.900 36.517 -0.617
RESID 35 (K): H 7.450 7.450 7.660 -0.210
RESID 36 (L): N 119.300 119.300 120.523 -1.223
RESID 36 (L): HA 4.800 4.800 4.352 0.448
RESID 36 (L): CB 42.400 42.400 42.392 0.008
RESID 36 (L): H 8.290 8.290 8.455 -0.165
RESID 37 (T): HA 4.340 4.340 4.641 -0.301
RESID 37 (T): CA 60.200 60.200 59.422 0.778
RESID 37 (T): CB 67.700 67.700 68.782 -1.082
RESID 37 (T): H 8.380 8.380 8.087 0.293
RESID 38 (P): HA 4.380 4.380 4.151 0.229
RESID 38 (P): CA 64.800 64.800 64.085 0.715
RESID 38 (P): CB 31.500 31.500 31.699 -0.199
RESID 39 (G): N 113.300 113.300 111.624 1.676
RESID 39 (G): CA 45.100 45.100 45.036 0.064
RESID 39 (G): H 8.830 8.830 8.430 0.400
RESID 40 (S): N 116.700 116.700 118.723 -2.023
RESID 40 (S): HA 4.610 4.610 4.700 -0.090
RESID 40 (S): CA 58.800 58.800 58.237 0.563
RESID 40 (S): CB 63.800 63.800 63.588 0.212
RESID 40 (S): H 8.280 8.280 7.663 0.617
RESID 41 (Q): N 120.600 120.600 125.474 -4.874
RESID 41 (Q): HA 4.110 4.110 3.975 0.135
RESID 41 (Q): CA 55.200 55.200 57.309 -2.110
RESID 41 (Q): CB 31.100 31.100 28.967 2.133
RESID 41 (Q): H 9.190 9.190 8.029 1.161
RESID 42 (C): N 113.200 113.200 114.832 -1.632
RESID 42 (C): HA 4.630 4.630 4.782 -0.152
RESID 42 (C): CA 53.700 53.700 58.151 -4.451
RESID 42 (C): CB 45.500 45.500 29.597 15.903
RESID 42 (C): H 7.710 7.710 7.322 0.388
RESID 43 (N): N 114.200 114.200 120.337 -6.137
RESID 43 (N): HA 4.940 4.940 4.724 0.216
RESID 43 (N): CA 53.000 53.000 53.657 -0.657
RESID 43 (N): CB 39.300 39.300 40.733 -1.433
RESID 43 (N): H 8.870 8.870 8.565 0.305
RESID 44 (Y): N 118.400 118.400 117.450 0.950
RESID 44 (Y): HA 4.850 4.850 4.785 0.065
RESID 44 (Y): CA 55.300 55.300 57.287 -1.987
RESID 44 (Y): CB 40.700 40.700 40.744 -0.044
RESID 44 (Y): H 7.840 7.840 7.324 0.516
RESID 45 (G): N 110.600 110.600 112.684 -2.084
RESID 45 (G): CA 44.000 44.000 44.959 -0.959
RESID 45 (G): H 7.960 7.960 7.958 0.002
RESID 46 (E): N 120.700 120.700 119.342 1.358
RESID 46 (E): HA 4.280 4.280 4.093 0.187
RESID 46 (E): CA 58.500 58.500 59.452 -0.952
RESID 46 (E): CB 29.300 29.300 30.018 -0.718
RESID 46 (E): H 9.160 9.160 8.647 0.513
RESID 47 (C): N 112.400 112.400 117.482 -5.082
RESID 47 (C): HA 4.850 4.850 4.894 -0.044
RESID 47 (C): CA 57.100 57.100 57.626 -0.526
RESID 47 (C): CB 41.200 41.200 26.375 14.825
RESID 47 (C): H 8.510 8.510 7.419 1.091
RESID 48 (C): N 123.200 123.200 120.651 2.549
RESID 48 (C): HA 5.160 5.160 5.343 -0.183
RESID 48 (C): CA 54.700 54.700 58.193 -3.493
RESID 48 (C): CB 45.700 45.700 28.782 16.918
RESID 48 (C): H 7.810 7.810 7.909 -0.099
RESID 49 (D): N 127.400 127.400 124.403 2.997
RESID 49 (D): HA 4.890 4.890 4.980 -0.090
RESID 49 (D): CA 53.500 53.500 53.390 0.110
RESID 49 (D): CB 42.400 42.400 44.075 -1.675
RESID 49 (D): H 9.670 9.670 8.828 0.842
RESID 50 (Q): N 127.000 127.000 121.411 5.589
RESID 50 (Q): HA 3.940 3.940 3.895 0.045
RESID 50 (Q): CA 56.800 56.800 59.308 -2.508
RESID 50 (Q): CB 26.500 26.500 28.182 -1.682
RESID 50 (Q): H 9.450 9.450 8.945 0.505
RESID 51 (C): N 106.100 106.100 117.250 -11.150
RESID 51 (C): HA 4.760 4.760 4.894 -0.134
RESID 51 (C): CB 43.200 43.200 28.377 14.823
RESID 51 (C): H 8.700 8.700 8.271 0.429
RESID 52 (R): N 121.000 121.000 118.568 2.432
RESID 52 (R): HA 4.690 4.690 4.540 0.150
RESID 52 (R): CA 55.400 55.400 54.230 1.170
RESID 52 (R): CB 33.100 33.100 34.608 -1.508
RESID 52 (R): H 7.960 7.960 8.178 -0.218
RESID 53 (F): N 120.300 120.300 119.759 0.541
RESID 53 (F): HA 5.050 5.050 5.371 -0.321
RESID 53 (F): CA 56.100 56.100 55.966 0.134
RESID 53 (F): CB 38.200 38.200 39.291 -1.091
RESID 53 (F): H 8.400 8.400 8.377 0.023
RESID 54 (K): N 123.300 123.300 126.322 -3.022
RESID 54 (K): HA 4.250 4.250 4.200 0.050
RESID 54 (K): CA 57.500 57.500 56.663 0.837
RESID 54 (K): CB 34.300 34.300 31.905 2.395
RESID 54 (K): H 8.540 8.540 9.020 -0.480
RESID 55 (K): N 119.400 119.400 123.103 -3.703
RESID 55 (K): HA 4.110 4.110 4.054 0.056
RESID 55 (K): CA 56.500 56.500 57.049 -0.549
RESID 55 (K): CB 33.400 33.400 32.616 0.784
RESID 55 (K): H 8.440 8.440 7.954 0.486
RESID 56 (A): N 126.700 126.700 125.573 1.127
RESID 56 (A): HA 3.920 3.920 4.088 -0.168
RESID 56 (A): CA 52.900 52.900 53.694 -0.794
RESID 56 (A): CB 18.100 18.100 18.405 -0.305
RESID 56 (A): H 8.930 8.930 8.385 0.545
RESID 57 (G): N 109.300 109.300 110.696 -1.396
RESID 57 (G): CA 45.100 45.100 44.922 0.177
RESID 57 (G): H 8.460 8.460 8.419 0.041
RESID 58 (T): N 117.200 117.200 120.001 -2.801
RESID 58 (T): HA 4.260 4.260 4.467 -0.207
RESID 58 (T): CA 63.300 63.300 62.959 0.341
RESID 58 (T): CB 69.600 69.600 68.824 0.776
RESID 58 (T): H 7.660 7.660 7.805 -0.145
RESID 59 (V): N 130.400 130.400 127.389 3.011
RESID 59 (V): HA 3.900 3.900 4.114 -0.214
RESID 59 (V): CA 64.400 64.400 62.603 1.797
RESID 59 (V): CB 31.900 31.900 32.186 -0.286
RESID 59 (V): H 9.190 9.190 8.804 0.386
RESID 60 (C): N 121.800 121.800 126.451 -4.651
RESID 60 (C): HA 5.050 5.050 4.672 0.378
RESID 60 (C): CA 54.400 54.400 57.992 -3.592
RESID 60 (C): CB 43.000 43.000 27.489 15.511
RESID 60 (C): H 9.130 9.130 8.280 0.850
RESID 61 (R): N 124.100 124.100 118.712 5.388
RESID 61 (R): HA 4.360 4.360 4.614 -0.254
RESID 61 (R): CA 56.800 56.800 55.519 1.281
RESID 61 (R): CB 32.800 32.800 34.681 -1.881
RESID 61 (R): H 7.580 7.580 7.407 0.173
RESID 62 (I): N 126.200 126.200 116.551 9.649
RESID 62 (I): HA 4.090 4.090 4.449 -0.359
RESID 62 (I): CA 60.300 60.300 61.417 -1.117
RESID 62 (I): CB 38.700 38.700 40.745 -2.045
RESID 62 (I): H 8.490 8.490 8.425 0.065
RESID 63 (A): N 129.400 129.400 131.255 -1.855
RESID 63 (A): HA 4.310 4.310 4.473 -0.163
RESID 63 (A): CA 51.900 51.900 54.034 -2.134
RESID 63 (A): CB 20.600 20.600 19.485 1.115
RESID 63 (A): H 8.100 8.100 8.799 -0.699
RESID 64 (R): N 120.500 120.500 120.710 -0.210
RESID 64 (R): HA 4.290 4.290 4.512 -0.222
RESID 64 (R): CA 56.200 56.200 56.150 0.050
RESID 64 (R): CB 30.500 30.500 30.891 -0.391
RESID 64 (R): H 8.140 8.140 8.931 -0.791
RESID 65 (G): N 110.500 110.500 111.203 -0.703
RESID 65 (G): CA 45.100 45.100 44.487 0.613
RESID 65 (G): H 8.040 8.040 8.335 -0.295
RESID 66 (D): N 120.700 120.700 119.396 1.304
RESID 66 (D): HA 4.610 4.610 4.486 0.124
RESID 66 (D): CA 53.300 53.300 54.131 -0.831
RESID 66 (D): CB 37.600 37.600 40.936 -3.336
RESID 66 (D): H 8.380 8.380 7.304 1.076
RESID 67 (W): N 120.100 120.100 123.109 -3.009
RESID 67 (W): HA 4.760 4.760 4.955 -0.195
RESID 67 (W): CA 57.200 57.200 57.762 -0.562
RESID 67 (W): CB 29.100 29.100 29.204 -0.104
RESID 67 (W): H 7.950 7.950 7.783 0.167
RESID 68 (N): N 118.400 118.400 118.874 -0.474
RESID 68 (N): HA 4.790 4.790 4.722 0.068
RESID 68 (N): CA 52.800 52.800 53.500 -0.700
RESID 68 (N): CB 39.300 39.300 39.278 0.022
RESID 68 (N): H 8.180 8.180 8.312 -0.132
RESID 69 (D): N 118.500 118.500 118.778 -0.278
RESID 69 (D): HA 4.620 4.620 4.428 0.192
RESID 69 (D): CA 53.200 53.200 55.936 -2.736
RESID 69 (D): CB 38.000 38.000 41.441 -3.441
RESID 69 (D): H 8.130 8.130 8.226 -0.096
RESID 70 (D): N 120.500 120.500 121.266 -0.766
RESID 70 (D): HA 5.100 5.100 5.348 -0.248
RESID 70 (D): CA 52.500 52.500 52.965 -0.465
RESID 70 (D): CB 42.600 42.600 42.666 -0.066
RESID 70 (D): H 8.140 8.140 8.030 0.110
RESID 71 (Y): N 118.900 118.900 123.759 -4.859
RESID 71 (Y): HA 5.210 5.210 5.092 0.118
RESID 71 (Y): CA 56.300 56.300 57.105 -0.805
RESID 71 (Y): CB 42.200 42.200 42.784 -0.584
RESID 71 (Y): H 8.450 8.450 8.432 0.018
RESID 72 (C): N 119.800 119.800 121.058 -1.258
RESID 72 (C): HA 4.900 4.900 4.529 0.371
RESID 72 (C): CA 53.400 53.400 60.435 -7.035
RESID 72 (C): CB 37.200 37.200 28.498 8.702
RESID 72 (C): H 9.330 9.330 8.818 0.512
RESID 73 (T): N 112.700 112.700 112.494 0.206
RESID 73 (T): HA 4.430 4.430 4.426 0.004
RESID 73 (T): CA 62.300 62.300 61.439 0.861
RESID 73 (T): CB 71.300 71.300 69.892 1.408
RESID 73 (T): H 9.980 9.980 8.712 1.268
RESID 74 (G): N 111.500 111.500 110.627 0.873
RESID 74 (G): CA 45.300 45.300 46.487 -1.187
RESID 74 (G): H 8.580 8.580 8.172 0.408
RESID 75 (K): N 115.900 115.900 116.674 -0.774
RESID 75 (K): HA 4.140 4.140 4.651 -0.511
RESID 75 (K): CA 54.800 54.800 55.715 -0.915
RESID 75 (K): CB 34.200 34.200 34.271 -0.071
RESID 75 (K): H 7.900 7.900 7.558 0.342
RESID 76 (S): N 111.000 111.000 112.442 -1.442
RESID 76 (S): HA 4.160 4.160 3.880 0.280
RESID 76 (S): CA 61.400 61.400 56.728 4.672
RESID 76 (S): CB 64.300 64.300 64.112 0.188
RESID 76 (S): H 6.520 6.520 6.765 -0.245
RESID 77 (S): N 117.100 117.100 114.143 2.957
RESID 77 (S): HA 4.220 4.220 4.380 -0.160
RESID 77 (S): CA 59.800 59.800 58.686 1.114
RESID 77 (S): CB 64.400 64.400 63.731 0.669
RESID 77 (S): H 9.030 9.030 8.316 0.714
RESID 78 (D): N 122.100 122.100 121.387 0.713
RESID 78 (D): HA 4.930 4.930 4.765 0.165
RESID 78 (D): CA 52.400 52.400 53.836 -1.435
RESID 78 (D): CB 40.800 40.800 44.332 -3.532
RESID 78 (D): H 8.340 8.340 7.648 0.692
RESID 79 (C): N 122.200 122.200 121.642 0.558
RESID 79 (C): HA 5.320 5.320 4.855 0.465
RESID 79 (C): CA 52.000 52.000 55.644 -3.644
RESID 79 (C): CB 39.300 39.300 28.362 10.938
RESID 79 (C): H 8.960 8.960 8.634 0.326
RESID 80 (P): HA 4.410 4.410 4.667 -0.257
RESID 80 (P): CA 63.500 63.500 63.109 0.391
RESID 80 (P): CB 32.400 32.400 32.298 0.102
RESID 81 (W): N 120.500 120.500 121.649 -1.149
RESID 81 (W): HA 4.550 4.550 4.816 -0.266
RESID 81 (W): CA 56.400 56.400 54.094 2.306
RESID 81 (W): CB 29.500 29.500 28.994 0.506
RESID 81 (W): H 8.400 8.400 8.612 -0.212
RESID 82 (N): N 120.400 120.400 118.367 2.033
RESID 82 (N): HA 4.750 4.750 4.353 0.397
RESID 82 (N): CA 53.100 53.100 54.343 -1.242
RESID 82 (N): CB 39.000 39.000 37.447 1.553
RESID 82 (N): H 8.040 8.040 8.368 -0.328
N HA C CA CB H
RESID 3 (P): ----- 0.107 ----- 0.023 -0.759 -----
RESID 4 (V): -0.970 -0.091 ----- 0.191 0.131 0.043
RESID 5 (C): -3.582 0.185 ----- -5.040 ----- 0.029
RESID 6 (G): -2.665 ----- ----- 0.241 ----- -0.341
RESID 7 (N): 4.987 0.412 ----- -0.379 0.188 -0.023
RESID 8 (K): -0.666 0.330 ----- -0.306 1.281 -0.027
RESID 9 (I): 16.333 0.279 ----- -0.981 -0.036 0.208
RESID 10 (L): 6.630 -0.135 ----- 0.471 1.783 -0.143
RESID 11 (E): 4.031 0.518 ----- -0.844 0.004 0.308
RESID 12 (Q): 5.312 -0.126 ----- 1.648 0.728 0.772
RESID 13 (G): 1.259 ----- ----- -2.071 ----- -0.051
RESID 14 (E): 2.525 0.314 ----- -1.215 0.298 -0.337
RESID 15 (D): -2.016 0.475 ----- -2.395 -1.168 -0.043
RESID 16 (C): ----- -0.163 ----- ----- ----- 0.712
RESID 17 (D): -4.804 0.424 ----- -2.301 -2.215 -0.416
RESID 18 (C): ----- 0.666 ----- ----- 14.776 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.536
RESID 20 (S): ----- 0.085 ----- 0.620 0.354 -0.143
RESID 21 (P): ----- 0.028 ----- -1.663 0.284 -----
RESID 22 (A): 1.327 0.094 ----- 0.665 -0.525 0.053
RESID 23 (N): 1.506 -0.177 ----- -0.218 -1.472 -0.241
RESID 24 (C): ----- 0.489 ----- ----- ----- -0.004
RESID 25 (Q): ----- -0.198 ----- ----- ----- 0.123
RESID 26 (D): ----- -0.090 ----- ----- ----- 0.974
RESID 27 (R): ----- 0.748 ----- -3.780 ----- -0.175
RESID 28 (C): ----- -0.938 ----- -2.244 -8.020 0.896
RESID 29 (C): -4.611 0.426 ----- -3.905 ----- -0.291
RESID 30 (N): ----- -0.295 ----- ----- -1.185 0.263
RESID 31 (A): 3.367 -0.070 ----- 0.302 0.195 0.338
RESID 32 (A): -3.093 0.158 ----- -0.453 0.241 0.679
RESID 33 (T): -8.922 0.104 ----- -1.166 1.456 -0.099
RESID 34 (C): 3.728 0.031 ----- -3.512 ----- 0.442
RESID 35 (K): -1.330 0.345 ----- -1.002 -0.617 -0.210
RESID 36 (L): -1.223 0.448 ----- ----- 0.008 -0.165
RESID 37 (T): ----- -0.301 ----- 0.778 -1.082 0.293
RESID 38 (P): ----- 0.229 ----- 0.715 -0.199 -----
RESID 39 (G): 1.676 ----- ----- 0.064 ----- 0.400
RESID 40 (S): -2.023 -0.090 ----- 0.563 0.212 0.617
RESID 41 (Q): -4.874 0.135 ----- -2.110 2.133 1.161
RESID 42 (C): -1.632 -0.152 ----- -4.451 15.903 0.388
RESID 43 (N): -6.137 0.216 ----- -0.657 -1.433 0.305
RESID 44 (Y): 0.950 0.065 ----- -1.987 -0.044 0.516
RESID 45 (G): -2.084 ----- ----- -0.959 ----- 0.002
RESID 46 (E): 1.358 0.187 ----- -0.952 -0.718 0.513
RESID 47 (C): -5.082 -0.044 ----- -0.526 14.825 1.091
RESID 48 (C): 2.549 -0.183 ----- -3.493 16.918 -0.099
RESID 49 (D): 2.997 -0.090 ----- 0.110 -1.675 0.842
RESID 50 (Q): 5.589 0.045 ----- -2.508 -1.682 0.505
RESID 51 (C): -11.150 -0.134 ----- ----- 14.823 0.429
RESID 52 (R): 2.432 0.150 ----- 1.170 -1.508 -0.218
RESID 53 (F): 0.541 -0.321 ----- 0.134 -1.091 0.023
RESID 54 (K): -3.022 0.050 ----- 0.837 2.395 -0.480
RESID 55 (K): -3.703 0.056 ----- -0.549 0.784 0.486
RESID 56 (A): 1.127 -0.168 ----- -0.794 -0.305 0.545
RESID 57 (G): -1.396 ----- ----- 0.177 ----- 0.041
RESID 58 (T): -2.801 -0.207 ----- 0.341 0.776 -0.145
RESID 59 (V): 3.011 -0.214 ----- 1.797 -0.286 0.386
RESID 60 (C): -4.651 0.378 ----- -3.592 15.511 0.850
RESID 61 (R): 5.388 -0.254 ----- 1.281 -1.881 0.173
RESID 62 (I): 9.649 -0.359 ----- -1.117 -2.045 0.065
RESID 63 (A): -1.855 -0.163 ----- -2.134 1.115 -0.699
RESID 64 (R): -0.210 -0.222 ----- 0.050 -0.391 -0.791
RESID 65 (G): -0.703 ----- ----- 0.613 ----- -0.295
RESID 66 (D): 1.304 0.124 ----- -0.831 -3.336 1.076
RESID 67 (W): -3.009 -0.195 ----- -0.562 -0.104 0.167
RESID 68 (N): -0.474 0.068 ----- -0.700 0.022 -0.132
RESID 69 (D): -0.278 0.192 ----- -2.736 -3.441 -0.096
RESID 70 (D): -0.766 -0.248 ----- -0.465 -0.066 0.110
RESID 71 (Y): -4.859 0.118 ----- -0.805 -0.584 0.018
RESID 72 (C): -1.258 0.371 ----- -7.035 8.702 0.512
RESID 73 (T): 0.206 0.004 ----- 0.861 1.408 1.268
RESID 74 (G): 0.873 ----- ----- -1.187 ----- 0.408
RESID 75 (K): -0.774 -0.511 ----- -0.915 -0.071 0.342
RESID 76 (S): -1.442 0.280 ----- 4.672 0.188 -0.245
RESID 77 (S): 2.957 -0.160 ----- 1.114 0.669 0.714
RESID 78 (D): 0.713 0.165 ----- -1.435 -3.532 0.692
RESID 79 (C): 0.558 0.465 ----- -3.644 10.938 0.326
RESID 80 (P): ----- -0.257 ----- 0.391 0.102 -----
RESID 81 (W): -1.149 -0.266 ----- 2.306 0.506 -0.212
RESID 82 (N): 2.033 0.397 ----- -1.242 1.553 -0.328
DATA CS_STAT_INFO N RMS: 4.126 ppm Count: 65 Average Difference: 0.035 +/- 4.158 ppm
DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 89 Average Difference: -0.102 +/- 0.316 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.993 ppm Count: 72 Average Difference: 0.820 +/- 1.829 ppm
DATA CS_STAT_INFO CB RMS: 5.251 ppm Count: 65 Average Difference: -1.364 +/- 5.110 ppm
DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 75 Average Difference: -0.188 +/- 0.449 ppm
############################################################################
For conformer 20:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.516 0.304
RESID 2 (P): CA 61.900 61.900 62.211 -0.311
RESID 2 (P): CB 30.700 30.700 31.830 -1.130
RESID 3 (P): HA 4.540 4.540 4.354 0.186
RESID 3 (P): CA 62.900 62.900 62.965 -0.064
RESID 3 (P): CB 32.100 32.100 32.461 -0.361
RESID 4 (V): N 121.900 121.900 123.612 -1.712
RESID 4 (V): HA 4.200 4.200 4.396 -0.196
RESID 4 (V): CA 62.300 62.300 61.166 1.134
RESID 4 (V): CB 32.800 32.800 33.782 -0.982
RESID 4 (V): H 8.330 8.330 8.046 0.284
RESID 5 (C): N 120.900 120.900 126.837 -5.937
RESID 5 (C): HA 4.700 4.700 4.762 -0.062
RESID 5 (C): CA 53.600 53.600 57.188 -3.588
RESID 5 (C): H 8.500 8.500 8.697 -0.197
RESID 6 (G): N 110.200 110.200 115.245 -5.045
RESID 6 (G): CA 46.300 46.300 44.812 1.488
RESID 6 (G): H 8.490 8.490 8.274 0.216
RESID 7 (N): N 120.100 120.100 117.321 2.779
RESID 7 (N): HA 4.730 4.730 4.341 0.389
RESID 7 (N): CA 53.200 53.200 53.984 -0.784
RESID 7 (N): CB 38.700 38.700 38.913 -0.213
RESID 7 (N): H 8.320 8.320 8.245 0.075
RESID 8 (K): N 121.300 121.300 125.500 -4.200
RESID 8 (K): HA 4.340 4.340 4.163 0.177
RESID 8 (K): CA 56.600 56.600 57.173 -0.574
RESID 8 (K): CB 32.900 32.900 31.633 1.267
RESID 8 (K): H 8.260 8.260 8.376 -0.116
RESID 9 (I): N 136.600 136.600 122.583 14.017
RESID 9 (I): HA 4.140 4.140 3.891 0.249
RESID 9 (I): CA 61.300 61.300 62.430 -1.130
RESID 9 (I): CB 38.200 38.200 37.814 0.386
RESID 9 (I): H 8.150 8.150 8.164 -0.014
RESID 10 (L): N 125.700 125.700 122.308 3.392
RESID 10 (L): HA 4.420 4.420 4.425 -0.005
RESID 10 (L): CA 55.200 55.200 55.914 -0.714
RESID 10 (L): CB 42.300 42.300 40.371 1.929
RESID 10 (L): H 8.230 8.230 8.422 -0.192
RESID 11 (E): N 120.600 120.600 113.384 7.216
RESID 11 (E): HA 4.470 4.470 4.119 0.351
RESID 11 (E): CA 55.500 55.500 56.756 -1.256
RESID 11 (E): CB 28.900 28.900 28.172 0.728
RESID 11 (E): H 8.250 8.250 7.906 0.344
RESID 12 (Q): N 121.600 121.600 119.697 1.903
RESID 12 (Q): HA 4.350 4.350 4.427 -0.077
RESID 12 (Q): CA 56.600 56.600 55.755 0.845
RESID 12 (Q): CB 29.200 29.200 29.469 -0.269
RESID 12 (Q): H 8.460 8.460 7.660 0.800
RESID 13 (G): N 110.700 110.700 107.186 3.514
RESID 13 (G): CA 45.700 45.700 45.781 -0.081
RESID 13 (G): H 8.660 8.660 8.549 0.111
RESID 14 (E): N 118.900 118.900 114.160 4.740
RESID 14 (E): HA 4.530 4.530 4.168 0.362
RESID 14 (E): CA 55.600 55.600 56.841 -1.241
RESID 14 (E): CB 29.700 29.700 29.664 0.036
RESID 14 (E): H 8.230 8.230 8.106 0.124
RESID 15 (D): N 118.400 118.400 120.162 -1.762
RESID 15 (D): HA 4.990 4.990 4.508 0.482
RESID 15 (D): CA 53.500 53.500 57.060 -3.560
RESID 15 (D): CB 39.700 39.700 41.483 -1.783
RESID 15 (D): H 8.330 8.330 8.485 -0.155
RESID 16 (C): HA 4.340 4.340 4.481 -0.141
RESID 16 (C): H 8.510 8.510 8.156 0.354
RESID 17 (D): N 116.700 116.700 123.577 -6.877
RESID 17 (D): HA 4.740 4.740 4.272 0.468
RESID 17 (D): CA 53.100 53.100 55.426 -2.326
RESID 17 (D): CB 38.600 38.600 39.433 -0.833
RESID 17 (D): H 8.180 8.180 8.773 -0.593
RESID 18 (C): HA 4.730 4.730 4.030 0.700
RESID 18 (C): CB 41.900 41.900 26.670 15.230
RESID 19 (G): H 8.220 8.220 8.275 -0.055
RESID 20 (S): HA 4.920 4.920 4.428 0.492
RESID 20 (S): CA 55.700 55.700 57.999 -2.299
RESID 20 (S): CB 63.500 63.500 63.138 0.362
RESID 20 (S): H 7.830 7.830 8.215 -0.385
RESID 21 (P): HA 4.240 4.240 4.222 0.018
RESID 21 (P): CA 63.400 63.400 65.286 -1.886
RESID 21 (P): CB 31.800 31.800 31.522 0.278
RESID 22 (A): N 119.900 119.900 119.515 0.385
RESID 22 (A): HA 4.220 4.220 4.074 0.146
RESID 22 (A): CA 54.200 54.200 54.216 -0.016
RESID 22 (A): CB 18.500 18.500 18.295 0.205
RESID 22 (A): H 8.180 8.180 8.477 -0.297
RESID 23 (N): N 116.300 116.300 112.900 3.400
RESID 23 (N): HA 4.670 4.670 4.982 -0.312
RESID 23 (N): CA 53.200 53.200 52.148 1.052
RESID 23 (N): CB 39.300 39.300 40.667 -1.367
RESID 23 (N): H 7.960 7.960 7.946 0.014
RESID 24 (C): HA 4.720 4.720 4.425 0.295
RESID 24 (C): H 8.510 8.510 8.236 0.274
RESID 25 (Q): HA 4.460 4.460 3.911 0.549
RESID 25 (Q): H 8.320 8.320 8.571 -0.251
RESID 26 (D): HA 4.740 4.740 4.684 0.056
RESID 26 (D): H 8.580 8.580 8.548 0.032
RESID 27 (R): HA 4.680 4.680 4.406 0.274
RESID 27 (R): CA 54.700 54.700 57.699 -2.998
RESID 27 (R): H 8.550 8.550 8.689 -0.139
RESID 28 (C): HA 4.120 4.120 4.854 -0.734
RESID 28 (C): CA 54.400 54.400 57.729 -3.329
RESID 28 (C): CB 19.000 19.000 27.166 -8.166
RESID 28 (C): H 8.910 8.910 8.316 0.594
RESID 29 (C): N 113.300 113.300 121.248 -7.948
RESID 29 (C): HA 5.010 5.010 4.629 0.381
RESID 29 (C): CA 54.300 54.300 58.340 -4.040
RESID 29 (C): H 7.730 7.730 8.059 -0.329
RESID 30 (N): HA 4.730 4.730 5.041 -0.311
RESID 30 (N): CB 38.700 38.700 40.155 -1.455
RESID 30 (N): H 8.870 8.870 8.943 -0.073
RESID 31 (A): N 129.400 129.400 126.671 2.729
RESID 31 (A): HA 4.120 4.120 4.329 -0.209
RESID 31 (A): CA 54.400 54.400 54.587 -0.187
RESID 31 (A): CB 19.000 19.000 19.139 -0.139
RESID 31 (A): H 8.890 8.890 8.608 0.282
RESID 32 (A): N 116.400 116.400 118.080 -1.680
RESID 32 (A): HA 4.340 4.340 4.294 0.046
RESID 32 (A): CA 53.800 53.800 53.278 0.522
RESID 32 (A): CB 19.100 19.100 18.864 0.236
RESID 32 (A): H 8.250 8.250 8.359 -0.109
RESID 33 (T): N 104.300 104.300 109.564 -5.264
RESID 33 (T): HA 4.430 4.430 4.422 0.008
RESID 33 (T): CA 60.500 60.500 60.589 -0.089
RESID 33 (T): CB 70.600 70.600 69.962 0.638
RESID 33 (T): H 7.320 7.320 7.390 -0.070
RESID 34 (C): N 123.400 123.400 121.010 2.390
RESID 34 (C): HA 4.170 4.170 4.269 -0.099
RESID 34 (C): CA 56.500 56.500 60.002 -3.502
RESID 34 (C): H 8.710 8.710 8.185 0.525
RESID 35 (K): N 116.900 116.900 117.242 -0.342
RESID 35 (K): HA 4.960 4.960 4.886 0.074
RESID 35 (K): CA 53.900 53.900 55.494 -1.594
RESID 35 (K): CB 35.900 35.900 35.835 0.065
RESID 35 (K): H 7.450 7.450 7.714 -0.264
RESID 36 (L): N 119.300 119.300 118.254 1.046
RESID 36 (L): HA 4.800 4.800 4.891 -0.091
RESID 36 (L): CB 42.400 42.400 43.011 -0.611
RESID 36 (L): H 8.290 8.290 8.454 -0.164
RESID 37 (T): HA 4.340 4.340 4.777 -0.437
RESID 37 (T): CA 60.200 60.200 59.290 0.910
RESID 37 (T): CB 67.700 67.700 68.607 -0.907
RESID 37 (T): H 8.380 8.380 8.040 0.340
RESID 38 (P): HA 4.380 4.380 4.108 0.272
RESID 38 (P): CA 64.800 64.800 64.271 0.529
RESID 38 (P): CB 31.500 31.500 31.702 -0.202
RESID 39 (G): N 113.300 113.300 110.631 2.669
RESID 39 (G): CA 45.100 45.100 45.084 0.016
RESID 39 (G): H 8.830 8.830 8.420 0.410
RESID 40 (S): N 116.700 116.700 117.376 -0.676
RESID 40 (S): HA 4.610 4.610 4.900 -0.290
RESID 40 (S): CA 58.800 58.800 57.127 1.673
RESID 40 (S): CB 63.800 63.800 63.389 0.410
RESID 40 (S): H 8.280 8.280 7.631 0.649
RESID 41 (Q): N 120.600 120.600 125.359 -4.759
RESID 41 (Q): HA 4.110 4.110 4.046 0.064
RESID 41 (Q): CA 55.200 55.200 56.929 -1.729
RESID 41 (Q): CB 31.100 31.100 28.878 2.222
RESID 41 (Q): H 9.190 9.190 7.955 1.235
RESID 42 (C): N 113.200 113.200 117.651 -4.451
RESID 42 (C): HA 4.630 4.630 4.601 0.029
RESID 42 (C): CA 53.700 53.700 57.407 -3.707
RESID 42 (C): CB 45.500 45.500 30.347 15.153
RESID 42 (C): H 7.710 7.710 7.769 -0.059
RESID 43 (N): N 114.200 114.200 122.867 -8.667
RESID 43 (N): HA 4.940 4.940 4.686 0.254
RESID 43 (N): CA 53.000 53.000 54.658 -1.658
RESID 43 (N): CB 39.300 39.300 39.386 -0.086
RESID 43 (N): H 8.870 8.870 8.738 0.132
RESID 44 (Y): N 118.400 118.400 113.868 4.532
RESID 44 (Y): HA 4.850 4.850 4.634 0.216
RESID 44 (Y): CA 55.300 55.300 57.831 -2.531
RESID 44 (Y): CB 40.700 40.700 39.853 0.847
RESID 44 (Y): H 7.840 7.840 7.282 0.558
RESID 45 (G): N 110.600 110.600 108.043 2.557
RESID 45 (G): CA 44.000 44.000 44.934 -0.934
RESID 45 (G): H 7.960 7.960 8.227 -0.267
RESID 46 (E): N 120.700 120.700 119.982 0.718
RESID 46 (E): HA 4.280 4.280 4.060 0.220
RESID 46 (E): CA 58.500 58.500 59.953 -1.453
RESID 46 (E): CB 29.300 29.300 30.221 -0.921
RESID 46 (E): H 9.160 9.160 8.680 0.480
RESID 47 (C): N 112.400 112.400 117.419 -5.019
RESID 47 (C): HA 4.850 4.850 4.736 0.114
RESID 47 (C): CA 57.100 57.100 58.466 -1.366
RESID 47 (C): CB 41.200 41.200 25.680 15.520
RESID 47 (C): H 8.510 8.510 7.558 0.952
RESID 48 (C): N 123.200 123.200 119.483 3.717
RESID 48 (C): HA 5.160 5.160 5.171 -0.011
RESID 48 (C): CA 54.700 54.700 58.075 -3.376
RESID 48 (C): CB 45.700 45.700 29.695 16.005
RESID 48 (C): H 7.810 7.810 7.693 0.117
RESID 49 (D): N 127.400 127.400 123.312 4.088
RESID 49 (D): HA 4.890 4.890 4.995 -0.105
RESID 49 (D): CA 53.500 53.500 53.902 -0.402
RESID 49 (D): CB 42.400 42.400 44.538 -2.138
RESID 49 (D): H 9.670 9.670 8.349 1.321
RESID 50 (Q): N 127.000 127.000 122.887 4.113
RESID 50 (Q): HA 3.940 3.940 3.889 0.051
RESID 50 (Q): CA 56.800 56.800 58.810 -2.010
RESID 50 (Q): CB 26.500 26.500 28.163 -1.663
RESID 50 (Q): H 9.450 9.450 8.980 0.470
RESID 51 (C): N 106.100 106.100 113.217 -7.117
RESID 51 (C): HA 4.760 4.760 5.078 -0.318
RESID 51 (C): CB 43.200 43.200 27.579 15.621
RESID 51 (C): H 8.700 8.700 8.407 0.293
RESID 52 (R): N 121.000 121.000 118.185 2.815
RESID 52 (R): HA 4.690 4.690 4.497 0.193
RESID 52 (R): CA 55.400 55.400 55.063 0.337
RESID 52 (R): CB 33.100 33.100 35.020 -1.921
RESID 52 (R): H 7.960 7.960 7.754 0.206
RESID 53 (F): N 120.300 120.300 121.274 -0.974
RESID 53 (F): HA 5.050 5.050 4.948 0.102
RESID 53 (F): CA 56.100 56.100 56.643 -0.543
RESID 53 (F): CB 38.200 38.200 39.026 -0.826
RESID 53 (F): H 8.400 8.400 8.185 0.215
RESID 54 (K): N 123.300 123.300 125.885 -2.585
RESID 54 (K): HA 4.250 4.250 4.151 0.099
RESID 54 (K): CA 57.500 57.500 56.522 0.978
RESID 54 (K): CB 34.300 34.300 32.408 1.892
RESID 54 (K): H 8.540 8.540 8.157 0.383
RESID 55 (K): N 119.400 119.400 125.241 -5.841
RESID 55 (K): HA 4.110 4.110 4.005 0.105
RESID 55 (K): CA 56.500 56.500 56.637 -0.137
RESID 55 (K): CB 33.400 33.400 33.302 0.098
RESID 55 (K): H 8.440 8.440 8.330 0.110
RESID 56 (A): N 126.700 126.700 127.582 -0.882
RESID 56 (A): HA 3.920 3.920 4.003 -0.083
RESID 56 (A): CA 52.900 52.900 53.645 -0.745
RESID 56 (A): CB 18.100 18.100 18.507 -0.407
RESID 56 (A): H 8.930 8.930 8.654 0.276
RESID 57 (G): N 109.300 109.300 111.531 -2.231
RESID 57 (G): CA 45.100 45.100 44.828 0.272
RESID 57 (G): H 8.460 8.460 8.438 0.022
RESID 58 (T): N 117.200 117.200 120.232 -3.032
RESID 58 (T): HA 4.260 4.260 4.417 -0.157
RESID 58 (T): CA 63.300 63.300 62.981 0.319
RESID 58 (T): CB 69.600 69.600 68.767 0.832
RESID 58 (T): H 7.660 7.660 7.813 -0.153
RESID 59 (V): N 130.400 130.400 127.487 2.913
RESID 59 (V): HA 3.900 3.900 3.895 0.005
RESID 59 (V): CA 64.400 64.400 63.386 1.014
RESID 59 (V): CB 31.900 31.900 32.154 -0.254
RESID 59 (V): H 9.190 9.190 8.614 0.576
RESID 60 (C): N 121.800 121.800 126.205 -4.405
RESID 60 (C): HA 5.050 5.050 4.549 0.501
RESID 60 (C): CA 54.400 54.400 58.066 -3.666
RESID 60 (C): CB 43.000 43.000 27.035 15.965
RESID 60 (C): H 9.130 9.130 8.259 0.871
RESID 61 (R): N 124.100 124.100 118.303 5.797
RESID 61 (R): HA 4.360 4.360 4.563 -0.203
RESID 61 (R): CA 56.800 56.800 55.442 1.358
RESID 61 (R): CB 32.800 32.800 34.497 -1.697
RESID 61 (R): H 7.580 7.580 7.355 0.225
RESID 62 (I): N 126.200 126.200 116.419 9.781
RESID 62 (I): HA 4.090 4.090 4.588 -0.498
RESID 62 (I): CA 60.300 60.300 61.317 -1.017
RESID 62 (I): CB 38.700 38.700 40.523 -1.823
RESID 62 (I): H 8.490 8.490 8.369 0.121
RESID 63 (A): N 129.400 129.400 131.591 -2.191
RESID 63 (A): HA 4.310 4.310 4.357 -0.047
RESID 63 (A): CA 51.900 51.900 53.836 -1.936
RESID 63 (A): CB 20.600 20.600 19.307 1.293
RESID 63 (A): H 8.100 8.100 8.675 -0.575
RESID 64 (R): N 120.500 120.500 120.590 -0.090
RESID 64 (R): HA 4.290 4.290 4.449 -0.159
RESID 64 (R): CA 56.200 56.200 55.668 0.532
RESID 64 (R): CB 30.500 30.500 30.059 0.441
RESID 64 (R): H 8.140 8.140 8.881 -0.741
RESID 65 (G): N 110.500 110.500 111.937 -1.437
RESID 65 (G): CA 45.100 45.100 44.507 0.593
RESID 65 (G): H 8.040 8.040 8.302 -0.262
RESID 66 (D): N 120.700 120.700 120.856 -0.156
RESID 66 (D): HA 4.610 4.610 4.765 -0.155
RESID 66 (D): CA 53.300 53.300 54.007 -0.707
RESID 66 (D): CB 37.600 37.600 41.087 -3.487
RESID 66 (D): H 8.380 8.380 7.114 1.266
RESID 67 (W): N 120.100 120.100 124.073 -3.973
RESID 67 (W): HA 4.760 4.760 5.056 -0.296
RESID 67 (W): CA 57.200 57.200 58.334 -1.134
RESID 67 (W): CB 29.100 29.100 29.689 -0.589
RESID 67 (W): H 7.950 7.950 8.048 -0.098
RESID 68 (N): N 118.400 118.400 117.695 0.705
RESID 68 (N): HA 4.790 4.790 4.946 -0.156
RESID 68 (N): CA 52.800 52.800 53.757 -0.957
RESID 68 (N): CB 39.300 39.300 40.102 -0.802
RESID 68 (N): H 8.180 8.180 8.747 -0.567
RESID 69 (D): N 118.500 118.500 118.534 -0.034
RESID 69 (D): HA 4.620 4.620 4.457 0.163
RESID 69 (D): CA 53.200 53.200 55.973 -2.773
RESID 69 (D): CB 38.000 38.000 41.068 -3.068
RESID 69 (D): H 8.130 8.130 8.440 -0.310
RESID 70 (D): N 120.500 120.500 121.182 -0.682
RESID 70 (D): HA 5.100 5.100 5.011 0.089
RESID 70 (D): CA 52.500 52.500 53.136 -0.636
RESID 70 (D): CB 42.600 42.600 42.453 0.147
RESID 70 (D): H 8.140 8.140 8.062 0.078
RESID 71 (Y): N 118.900 118.900 123.937 -5.037
RESID 71 (Y): HA 5.210 5.210 4.998 0.212
RESID 71 (Y): CA 56.300 56.300 57.046 -0.746
RESID 71 (Y): CB 42.200 42.200 42.883 -0.683
RESID 71 (Y): H 8.450 8.450 8.231 0.219
RESID 72 (C): N 119.800 119.800 121.543 -1.743
RESID 72 (C): HA 4.900 4.900 4.528 0.372
RESID 72 (C): CA 53.400 53.400 59.310 -5.910
RESID 72 (C): CB 37.200 37.200 29.219 7.981
RESID 72 (C): H 9.330 9.330 8.631 0.699
RESID 73 (T): N 112.700 112.700 114.754 -2.054
RESID 73 (T): HA 4.430 4.430 4.449 -0.019
RESID 73 (T): CA 62.300 62.300 61.224 1.076
RESID 73 (T): CB 71.300 71.300 69.801 1.499
RESID 73 (T): H 9.980 9.980 8.759 1.221
RESID 74 (G): N 111.500 111.500 111.526 -0.026
RESID 74 (G): CA 45.300 45.300 46.745 -1.445
RESID 74 (G): H 8.580 8.580 7.828 0.752
RESID 75 (K): N 115.900 115.900 117.460 -1.560
RESID 75 (K): HA 4.140 4.140 4.593 -0.453
RESID 75 (K): CA 54.800 54.800 55.590 -0.790
RESID 75 (K): CB 34.200 34.200 34.226 -0.026
RESID 75 (K): H 7.900 7.900 7.424 0.476
RESID 76 (S): N 111.000 111.000 112.656 -1.656
RESID 76 (S): HA 4.160 4.160 3.887 0.273
RESID 76 (S): CA 61.400 61.400 56.824 4.576
RESID 76 (S): CB 64.300 64.300 65.603 -1.303
RESID 76 (S): H 6.520 6.520 6.849 -0.329
RESID 77 (S): N 117.100 117.100 113.151 3.949
RESID 77 (S): HA 4.220 4.220 4.505 -0.285
RESID 77 (S): CA 59.800 59.800 58.804 0.996
RESID 77 (S): CB 64.400 64.400 63.925 0.475
RESID 77 (S): H 9.030 9.030 8.303 0.727
RESID 78 (D): N 122.100 122.100 121.635 0.465
RESID 78 (D): HA 4.930 4.930 4.828 0.102
RESID 78 (D): CA 52.400 52.400 53.798 -1.398
RESID 78 (D): CB 40.800 40.800 44.557 -3.757
RESID 78 (D): H 8.340 8.340 7.383 0.957
RESID 79 (C): N 122.200 122.200 122.212 -0.012
RESID 79 (C): HA 5.320 5.320 5.044 0.276
RESID 79 (C): CA 52.000 52.000 55.698 -3.698
RESID 79 (C): CB 39.300 39.300 27.752 11.548
RESID 79 (C): H 8.960 8.960 8.361 0.599
RESID 80 (P): HA 4.410 4.410 4.612 -0.202
RESID 80 (P): CA 63.500 63.500 63.379 0.121
RESID 80 (P): CB 32.400 32.400 32.406 -0.006
RESID 81 (W): N 120.500 120.500 119.289 1.211
RESID 81 (W): HA 4.550 4.550 4.748 -0.198
RESID 81 (W): CA 56.400 56.400 53.930 2.470
RESID 81 (W): CB 29.500 29.500 29.091 0.409
RESID 81 (W): H 8.400 8.400 8.385 0.015
RESID 82 (N): N 120.400 120.400 116.458 3.942
RESID 82 (N): HA 4.750 4.750 4.136 0.614
RESID 82 (N): CA 53.100 53.100 54.403 -1.303
RESID 82 (N): CB 39.000 39.000 37.150 1.850
RESID 82 (N): H 8.040 8.040 8.208 -0.168
N HA C CA CB H
RESID 3 (P): ----- 0.186 ----- -0.064 -0.361 -----
RESID 4 (V): -1.712 -0.196 ----- 1.134 -0.982 0.284
RESID 5 (C): -5.937 -0.062 ----- -3.588 ----- -0.197
RESID 6 (G): -5.045 ----- ----- 1.488 ----- 0.216
RESID 7 (N): 2.779 0.389 ----- -0.784 -0.213 0.075
RESID 8 (K): -4.200 0.177 ----- -0.574 1.267 -0.116
RESID 9 (I): 14.017 0.249 ----- -1.130 0.386 -0.014
RESID 10 (L): 3.392 -0.005 ----- -0.714 1.929 -0.192
RESID 11 (E): 7.216 0.351 ----- -1.256 0.728 0.344
RESID 12 (Q): 1.903 -0.077 ----- 0.845 -0.269 0.800
RESID 13 (G): 3.514 ----- ----- -0.081 ----- 0.111
RESID 14 (E): 4.740 0.362 ----- -1.241 0.036 0.124
RESID 15 (D): -1.762 0.482 ----- -3.560 -1.783 -0.155
RESID 16 (C): ----- -0.141 ----- ----- ----- 0.354
RESID 17 (D): -6.877 0.468 ----- -2.326 -0.833 -0.593
RESID 18 (C): ----- 0.700 ----- ----- 15.230 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.055
RESID 20 (S): ----- 0.492 ----- -2.299 0.362 -0.385
RESID 21 (P): ----- 0.018 ----- -1.886 0.278 -----
RESID 22 (A): 0.385 0.146 ----- -0.016 0.205 -0.297
RESID 23 (N): 3.400 -0.312 ----- 1.052 -1.367 0.014
RESID 24 (C): ----- 0.295 ----- ----- ----- 0.274
RESID 25 (Q): ----- 0.549 ----- ----- ----- -0.251
RESID 26 (D): ----- 0.056 ----- ----- ----- 0.032
RESID 27 (R): ----- 0.274 ----- -2.998 ----- -0.139
RESID 28 (C): ----- -0.734 ----- -3.329 -8.166 0.594
RESID 29 (C): -7.948 0.381 ----- -4.040 ----- -0.329
RESID 30 (N): ----- -0.311 ----- ----- -1.455 -0.073
RESID 31 (A): 2.729 -0.209 ----- -0.187 -0.139 0.282
RESID 32 (A): -1.680 0.046 ----- 0.522 0.236 -0.109
RESID 33 (T): -5.264 0.008 ----- -0.089 0.638 -0.070
RESID 34 (C): 2.390 -0.099 ----- -3.502 ----- 0.525
RESID 35 (K): -0.342 0.074 ----- -1.594 0.065 -0.264
RESID 36 (L): 1.046 -0.091 ----- ----- -0.611 -0.164
RESID 37 (T): ----- -0.437 ----- 0.910 -0.907 0.340
RESID 38 (P): ----- 0.272 ----- 0.529 -0.202 -----
RESID 39 (G): 2.669 ----- ----- 0.016 ----- 0.410
RESID 40 (S): -0.676 -0.290 ----- 1.673 0.410 0.649
RESID 41 (Q): -4.759 0.064 ----- -1.729 2.222 1.235
RESID 42 (C): -4.451 0.029 ----- -3.707 15.153 -0.059
RESID 43 (N): -8.667 0.254 ----- -1.658 -0.086 0.132
RESID 44 (Y): 4.532 0.216 ----- -2.531 0.847 0.558
RESID 45 (G): 2.557 ----- ----- -0.934 ----- -0.267
RESID 46 (E): 0.718 0.220 ----- -1.453 -0.921 0.480
RESID 47 (C): -5.019 0.114 ----- -1.366 15.520 0.952
RESID 48 (C): 3.717 -0.011 ----- -3.376 16.005 0.117
RESID 49 (D): 4.088 -0.105 ----- -0.402 -2.138 1.321
RESID 50 (Q): 4.113 0.051 ----- -2.010 -1.663 0.470
RESID 51 (C): -7.117 -0.318 ----- ----- 15.621 0.293
RESID 52 (R): 2.815 0.193 ----- 0.337 -1.921 0.206
RESID 53 (F): -0.974 0.102 ----- -0.543 -0.826 0.215
RESID 54 (K): -2.585 0.099 ----- 0.978 1.892 0.383
RESID 55 (K): -5.841 0.105 ----- -0.137 0.098 0.110
RESID 56 (A): -0.882 -0.083 ----- -0.745 -0.407 0.276
RESID 57 (G): -2.231 ----- ----- 0.272 ----- 0.022
RESID 58 (T): -3.032 -0.157 ----- 0.319 0.832 -0.153
RESID 59 (V): 2.913 0.005 ----- 1.014 -0.254 0.576
RESID 60 (C): -4.405 0.501 ----- -3.666 15.965 0.871
RESID 61 (R): 5.797 -0.203 ----- 1.358 -1.697 0.225
RESID 62 (I): 9.781 -0.498 ----- -1.017 -1.823 0.121
RESID 63 (A): -2.191 -0.047 ----- -1.936 1.293 -0.575
RESID 64 (R): -0.090 -0.159 ----- 0.532 0.441 -0.741
RESID 65 (G): -1.437 ----- ----- 0.593 ----- -0.262
RESID 66 (D): -0.156 -0.155 ----- -0.707 -3.487 1.266
RESID 67 (W): -3.973 -0.296 ----- -1.134 -0.589 -0.098
RESID 68 (N): 0.705 -0.156 ----- -0.957 -0.802 -0.567
RESID 69 (D): -0.034 0.163 ----- -2.773 -3.068 -0.310
RESID 70 (D): -0.682 0.089 ----- -0.636 0.147 0.078
RESID 71 (Y): -5.037 0.212 ----- -0.746 -0.683 0.219
RESID 72 (C): -1.743 0.372 ----- -5.910 7.981 0.699
RESID 73 (T): -2.054 -0.019 ----- 1.076 1.499 1.221
RESID 74 (G): -0.026 ----- ----- -1.445 ----- 0.752
RESID 75 (K): -1.560 -0.453 ----- -0.790 -0.026 0.476
RESID 76 (S): -1.656 0.273 ----- 4.576 -1.303 -0.329
RESID 77 (S): 3.949 -0.285 ----- 0.996 0.475 0.727
RESID 78 (D): 0.465 0.102 ----- -1.398 -3.757 0.957
RESID 79 (C): -0.012 0.276 ----- -3.698 11.548 0.599
RESID 80 (P): ----- -0.202 ----- 0.121 -0.006 -----
RESID 81 (W): 1.211 -0.198 ----- 2.470 0.409 0.015
RESID 82 (N): 3.942 0.614 ----- -1.303 1.850 -0.168
DATA CS_STAT_INFO N RMS: 4.206 ppm Count: 65 Average Difference: 0.163 +/- 4.235 ppm
DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 89 Average Difference: -0.103 +/- 0.302 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.944 ppm Count: 72 Average Difference: 0.854 +/- 1.759 ppm
DATA CS_STAT_INFO CB RMS: 5.285 ppm Count: 65 Average Difference: -1.349 +/- 5.150 ppm
DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 75 Average Difference: -0.188 +/- 0.455 ppm
############################################################################
For conformer 21:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.797 0.023
RESID 2 (P): CA 61.900 61.900 62.396 -0.496
RESID 2 (P): CB 30.700 30.700 31.527 -0.827
RESID 3 (P): HA 4.540 4.540 4.255 0.285
RESID 3 (P): CA 62.900 62.900 63.591 -0.691
RESID 3 (P): CB 32.100 32.100 32.188 -0.088
RESID 4 (V): N 121.900 121.900 124.526 -2.626
RESID 4 (V): HA 4.200 4.200 4.291 -0.091
RESID 4 (V): CA 62.300 62.300 62.342 -0.042
RESID 4 (V): CB 32.800 32.800 33.071 -0.271
RESID 4 (V): H 8.330 8.330 8.355 -0.025
RESID 5 (C): N 120.900 120.900 125.970 -5.070
RESID 5 (C): HA 4.700 4.700 4.483 0.217
RESID 5 (C): CA 53.600 53.600 58.460 -4.860
RESID 5 (C): H 8.500 8.500 8.270 0.230
RESID 6 (G): N 110.200 110.200 115.093 -4.893
RESID 6 (G): CA 46.300 46.300 46.184 0.116
RESID 6 (G): H 8.490 8.490 8.746 -0.256
RESID 7 (N): N 120.100 120.100 113.755 6.345
RESID 7 (N): HA 4.730 4.730 4.291 0.439
RESID 7 (N): CA 53.200 53.200 53.339 -0.139
RESID 7 (N): CB 38.700 38.700 38.582 0.118
RESID 7 (N): H 8.320 8.320 8.178 0.142
RESID 8 (K): N 121.300 121.300 120.900 0.400
RESID 8 (K): HA 4.340 4.340 4.259 0.081
RESID 8 (K): CA 56.600 56.600 56.816 -0.216
RESID 8 (K): CB 32.900 32.900 32.400 0.500
RESID 8 (K): H 8.260 8.260 8.196 0.064
RESID 9 (I): N 136.600 136.600 121.230 15.370
RESID 9 (I): HA 4.140 4.140 3.935 0.205
RESID 9 (I): CA 61.300 61.300 62.260 -0.960
RESID 9 (I): CB 38.200 38.200 38.097 0.103
RESID 9 (I): H 8.150 8.150 8.571 -0.421
RESID 10 (L): N 125.700 125.700 123.878 1.822
RESID 10 (L): HA 4.420 4.420 4.474 -0.054
RESID 10 (L): CA 55.200 55.200 54.794 0.406
RESID 10 (L): CB 42.300 42.300 41.191 1.109
RESID 10 (L): H 8.230 8.230 8.380 -0.150
RESID 11 (E): N 120.600 120.600 114.937 5.663
RESID 11 (E): HA 4.470 4.470 3.922 0.548
RESID 11 (E): CA 55.500 55.500 56.094 -0.594
RESID 11 (E): CB 28.900 28.900 28.721 0.179
RESID 11 (E): H 8.250 8.250 8.011 0.239
RESID 12 (Q): N 121.600 121.600 116.426 5.174
RESID 12 (Q): HA 4.350 4.350 4.842 -0.492
RESID 12 (Q): CA 56.600 56.600 55.373 1.227
RESID 12 (Q): CB 29.200 29.200 28.961 0.239
RESID 12 (Q): H 8.460 8.460 7.700 0.760
RESID 13 (G): N 110.700 110.700 110.130 0.570
RESID 13 (G): CA 45.700 45.700 47.265 -1.565
RESID 13 (G): H 8.660 8.660 8.941 -0.281
RESID 14 (E): N 118.900 118.900 116.625 2.275
RESID 14 (E): HA 4.530 4.530 4.249 0.281
RESID 14 (E): CA 55.600 55.600 56.776 -1.176
RESID 14 (E): CB 29.700 29.700 30.562 -0.862
RESID 14 (E): H 8.230 8.230 8.326 -0.096
RESID 15 (D): N 118.400 118.400 119.193 -0.793
RESID 15 (D): HA 4.990 4.990 4.426 0.564
RESID 15 (D): CA 53.500 53.500 57.390 -3.890
RESID 15 (D): CB 39.700 39.700 41.395 -1.695
RESID 15 (D): H 8.330 8.330 8.396 -0.066
RESID 16 (C): HA 4.340 4.340 4.532 -0.192
RESID 16 (C): H 8.510 8.510 7.676 0.834
RESID 17 (D): N 116.700 116.700 125.829 -9.129
RESID 17 (D): HA 4.740 4.740 4.509 0.231
RESID 17 (D): CA 53.100 53.100 55.265 -2.165
RESID 17 (D): CB 38.600 38.600 41.086 -2.486
RESID 17 (D): H 8.180 8.180 8.347 -0.167
RESID 18 (C): HA 4.730 4.730 4.032 0.698
RESID 18 (C): CB 41.900 41.900 27.426 14.474
RESID 19 (G): H 8.220 8.220 8.339 -0.119
RESID 20 (S): HA 4.920 4.920 4.846 0.074
RESID 20 (S): CA 55.700 55.700 55.602 0.097
RESID 20 (S): CB 63.500 63.500 63.591 -0.091
RESID 20 (S): H 7.830 7.830 8.027 -0.197
RESID 21 (P): HA 4.240 4.240 4.360 -0.120
RESID 21 (P): CA 63.400 63.400 64.429 -1.029
RESID 21 (P): CB 31.800 31.800 31.704 0.095
RESID 22 (A): N 119.900 119.900 119.483 0.417
RESID 22 (A): HA 4.220 4.220 4.105 0.115
RESID 22 (A): CA 54.200 54.200 54.028 0.172
RESID 22 (A): CB 18.500 18.500 18.810 -0.310
RESID 22 (A): H 8.180 8.180 8.457 -0.277
RESID 23 (N): N 116.300 116.300 112.551 3.749
RESID 23 (N): HA 4.670 4.670 4.730 -0.060
RESID 23 (N): CA 53.200 53.200 54.456 -1.256
RESID 23 (N): CB 39.300 39.300 41.062 -1.762
RESID 23 (N): H 7.960 7.960 7.541 0.419
RESID 24 (C): HA 4.720 4.720 3.943 0.777
RESID 24 (C): H 8.510 8.510 9.127 -0.617
RESID 25 (Q): HA 4.460 4.460 4.292 0.168
RESID 25 (Q): H 8.320 8.320 8.360 -0.040
RESID 26 (D): HA 4.740 4.740 4.561 0.179
RESID 26 (D): H 8.580 8.580 7.834 0.746
RESID 27 (R): HA 4.680 4.680 3.966 0.714
RESID 27 (R): CA 54.700 54.700 57.713 -3.013
RESID 27 (R): H 8.550 8.550 8.662 -0.112
RESID 28 (C): HA 4.120 4.120 4.909 -0.789
RESID 28 (C): CA 54.400 54.400 57.052 -2.652
RESID 28 (C): CB 19.000 19.000 26.110 -7.110
RESID 28 (C): H 8.910 8.910 8.561 0.349
RESID 29 (C): N 113.300 113.300 119.349 -6.049
RESID 29 (C): HA 5.010 5.010 4.691 0.319
RESID 29 (C): CA 54.300 54.300 56.392 -2.092
RESID 29 (C): H 7.730 7.730 7.480 0.250
RESID 30 (N): HA 4.730 4.730 4.846 -0.116
RESID 30 (N): CB 38.700 38.700 39.699 -0.999
RESID 30 (N): H 8.870 8.870 8.886 -0.016
RESID 31 (A): N 129.400 129.400 127.413 1.987
RESID 31 (A): HA 4.120 4.120 4.560 -0.440
RESID 31 (A): CA 54.400 54.400 54.107 0.293
RESID 31 (A): CB 19.000 19.000 19.382 -0.382
RESID 31 (A): H 8.890 8.890 8.949 -0.059
RESID 32 (A): N 116.400 116.400 117.563 -1.163
RESID 32 (A): HA 4.340 4.340 4.341 -0.001
RESID 32 (A): CA 53.800 53.800 53.515 0.285
RESID 32 (A): CB 19.100 19.100 19.171 -0.071
RESID 32 (A): H 8.250 8.250 8.285 -0.035
RESID 33 (T): N 104.300 104.300 110.018 -5.718
RESID 33 (T): HA 4.430 4.430 4.401 0.029
RESID 33 (T): CA 60.500 60.500 61.132 -0.632
RESID 33 (T): CB 70.600 70.600 69.552 1.048
RESID 33 (T): H 7.320 7.320 7.387 -0.067
RESID 34 (C): N 123.400 123.400 121.774 1.626
RESID 34 (C): HA 4.170 4.170 4.124 0.046
RESID 34 (C): CA 56.500 56.500 60.422 -3.922
RESID 34 (C): H 8.710 8.710 8.339 0.371
RESID 35 (K): N 116.900 116.900 117.723 -0.823
RESID 35 (K): HA 4.960 4.960 4.613 0.347
RESID 35 (K): CA 53.900 53.900 55.484 -1.584
RESID 35 (K): CB 35.900 35.900 36.349 -0.449
RESID 35 (K): H 7.450 7.450 7.744 -0.294
RESID 36 (L): N 119.300 119.300 121.153 -1.853
RESID 36 (L): HA 4.800 4.800 4.775 0.025
RESID 36 (L): CB 42.400 42.400 42.060 0.340
RESID 36 (L): H 8.290 8.290 8.307 -0.017
RESID 37 (T): HA 4.340 4.340 4.386 -0.046
RESID 37 (T): CA 60.200 60.200 61.221 -1.022
RESID 37 (T): CB 67.700 67.700 68.119 -0.419
RESID 37 (T): H 8.380 8.380 8.123 0.257
RESID 38 (P): HA 4.380 4.380 4.260 0.120
RESID 38 (P): CA 64.800 64.800 64.573 0.228
RESID 38 (P): CB 31.500 31.500 31.694 -0.194
RESID 39 (G): N 113.300 113.300 111.308 1.992
RESID 39 (G): CA 45.100 45.100 44.907 0.193
RESID 39 (G): H 8.830 8.830 8.561 0.269
RESID 40 (S): N 116.700 116.700 116.917 -0.217
RESID 40 (S): HA 4.610 4.610 4.844 -0.234
RESID 40 (S): CA 58.800 58.800 57.897 0.903
RESID 40 (S): CB 63.800 63.800 63.871 -0.071
RESID 40 (S): H 8.280 8.280 7.609 0.671
RESID 41 (Q): N 120.600 120.600 124.456 -3.856
RESID 41 (Q): HA 4.110 4.110 4.171 -0.061
RESID 41 (Q): CA 55.200 55.200 56.724 -1.524
RESID 41 (Q): CB 31.100 31.100 29.579 1.520
RESID 41 (Q): H 9.190 9.190 8.036 1.154
RESID 42 (C): N 113.200 113.200 115.377 -2.177
RESID 42 (C): HA 4.630 4.630 4.504 0.126
RESID 42 (C): CA 53.700 53.700 57.829 -4.129
RESID 42 (C): CB 45.500 45.500 29.075 16.425
RESID 42 (C): H 7.710 7.710 7.824 -0.114
RESID 43 (N): N 114.200 114.200 119.125 -4.925
RESID 43 (N): HA 4.940 4.940 4.708 0.232
RESID 43 (N): CA 53.000 53.000 54.265 -1.265
RESID 43 (N): CB 39.300 39.300 41.067 -1.767
RESID 43 (N): H 8.870 8.870 8.663 0.207
RESID 44 (Y): N 118.400 118.400 117.713 0.687
RESID 44 (Y): HA 4.850 4.850 4.743 0.107
RESID 44 (Y): CA 55.300 55.300 56.812 -1.512
RESID 44 (Y): CB 40.700 40.700 40.705 -0.005
RESID 44 (Y): H 7.840 7.840 7.337 0.503
RESID 45 (G): N 110.600 110.600 113.244 -2.644
RESID 45 (G): CA 44.000 44.000 45.000 -1.000
RESID 45 (G): H 7.960 7.960 8.034 -0.074
RESID 46 (E): N 120.700 120.700 119.376 1.324
RESID 46 (E): HA 4.280 4.280 4.119 0.161
RESID 46 (E): CA 58.500 58.500 58.880 -0.380
RESID 46 (E): CB 29.300 29.300 29.841 -0.541
RESID 46 (E): H 9.160 9.160 8.672 0.488
RESID 47 (C): N 112.400 112.400 116.784 -4.384
RESID 47 (C): HA 4.850 4.850 4.687 0.163
RESID 47 (C): CA 57.100 57.100 57.876 -0.776
RESID 47 (C): CB 41.200 41.200 26.829 14.371
RESID 47 (C): H 8.510 8.510 7.477 1.033
RESID 48 (C): N 123.200 123.200 120.174 3.026
RESID 48 (C): HA 5.160 5.160 5.334 -0.174
RESID 48 (C): CA 54.700 54.700 57.708 -3.008
RESID 48 (C): CB 45.700 45.700 30.701 14.999
RESID 48 (C): H 7.810 7.810 8.012 -0.202
RESID 49 (D): N 127.400 127.400 122.148 5.252
RESID 49 (D): HA 4.890 4.890 4.849 0.041
RESID 49 (D): CA 53.500 53.500 53.756 -0.256
RESID 49 (D): CB 42.400 42.400 43.270 -0.870
RESID 49 (D): H 9.670 9.670 8.454 1.216
RESID 50 (Q): N 127.000 127.000 121.128 5.872
RESID 50 (Q): HA 3.940 3.940 3.827 0.113
RESID 50 (Q): CA 56.800 56.800 58.896 -2.096
RESID 50 (Q): CB 26.500 26.500 28.040 -1.540
RESID 50 (Q): H 9.450 9.450 9.040 0.410
RESID 51 (C): N 106.100 106.100 116.821 -10.721
RESID 51 (C): HA 4.760 4.760 5.096 -0.336
RESID 51 (C): CB 43.200 43.200 28.803 14.396
RESID 51 (C): H 8.700 8.700 8.162 0.538
RESID 52 (R): N 121.000 121.000 118.935 2.065
RESID 52 (R): HA 4.690 4.690 4.553 0.137
RESID 52 (R): CA 55.400 55.400 54.206 1.194
RESID 52 (R): CB 33.100 33.100 34.884 -1.784
RESID 52 (R): H 7.960 7.960 7.844 0.116
RESID 53 (F): N 120.300 120.300 119.544 0.756
RESID 53 (F): HA 5.050 5.050 5.045 0.005
RESID 53 (F): CA 56.100 56.100 56.060 0.040
RESID 53 (F): CB 38.200 38.200 39.348 -1.148
RESID 53 (F): H 8.400 8.400 8.356 0.044
RESID 54 (K): N 123.300 123.300 124.000 -0.700
RESID 54 (K): HA 4.250 4.250 4.267 -0.017
RESID 54 (K): CA 57.500 57.500 55.468 2.032
RESID 54 (K): CB 34.300 34.300 30.841 3.459
RESID 54 (K): H 8.540 8.540 8.080 0.460
RESID 55 (K): N 119.400 119.400 123.704 -4.304
RESID 55 (K): HA 4.110 4.110 3.938 0.172
RESID 55 (K): CA 56.500 56.500 57.045 -0.545
RESID 55 (K): CB 33.400 33.400 33.036 0.364
RESID 55 (K): H 8.440 8.440 8.129 0.311
RESID 56 (A): N 126.700 126.700 127.996 -1.296
RESID 56 (A): HA 3.920 3.920 3.944 -0.024
RESID 56 (A): CA 52.900 52.900 53.659 -0.759
RESID 56 (A): CB 18.100 18.100 18.669 -0.569
RESID 56 (A): H 8.930 8.930 8.715 0.215
RESID 57 (G): N 109.300 109.300 111.230 -1.930
RESID 57 (G): CA 45.100 45.100 44.818 0.282
RESID 57 (G): H 8.460 8.460 8.477 -0.017
RESID 58 (T): N 117.200 117.200 120.185 -2.985
RESID 58 (T): HA 4.260 4.260 4.392 -0.132
RESID 58 (T): CA 63.300 63.300 63.481 -0.181
RESID 58 (T): CB 69.600 69.600 69.273 0.327
RESID 58 (T): H 7.660 7.660 7.761 -0.101
RESID 59 (V): N 130.400 130.400 129.610 0.790
RESID 59 (V): HA 3.900 3.900 3.736 0.164
RESID 59 (V): CA 64.400 64.400 61.969 2.431
RESID 59 (V): CB 31.900 31.900 31.105 0.795
RESID 59 (V): H 9.190 9.190 8.765 0.425
RESID 60 (C): N 121.800 121.800 125.929 -4.129
RESID 60 (C): HA 5.050 5.050 4.524 0.526
RESID 60 (C): CA 54.400 54.400 58.566 -4.166
RESID 60 (C): CB 43.000 43.000 28.535 14.465
RESID 60 (C): H 9.130 9.130 8.502 0.628
RESID 61 (R): N 124.100 124.100 119.077 5.023
RESID 61 (R): HA 4.360 4.360 4.570 -0.210
RESID 61 (R): CA 56.800 56.800 54.866 1.934
RESID 61 (R): CB 32.800 32.800 32.253 0.547
RESID 61 (R): H 7.580 7.580 7.445 0.135
RESID 62 (I): N 126.200 126.200 118.393 7.807
RESID 62 (I): HA 4.090 4.090 4.860 -0.770
RESID 62 (I): CA 60.300 60.300 59.747 0.553
RESID 62 (I): CB 38.700 38.700 42.090 -3.390
RESID 62 (I): H 8.490 8.490 8.086 0.404
RESID 63 (A): N 129.400 129.400 132.613 -3.213
RESID 63 (A): HA 4.310 4.310 4.318 -0.008
RESID 63 (A): CA 51.900 51.900 55.020 -3.120
RESID 63 (A): CB 20.600 20.600 19.464 1.136
RESID 63 (A): H 8.100 8.100 8.553 -0.453
RESID 64 (R): N 120.500 120.500 120.226 0.274
RESID 64 (R): HA 4.290 4.290 4.460 -0.170
RESID 64 (R): CA 56.200 56.200 55.665 0.535
RESID 64 (R): CB 30.500 30.500 30.008 0.492
RESID 64 (R): H 8.140 8.140 8.855 -0.715
RESID 65 (G): N 110.500 110.500 112.854 -2.354
RESID 65 (G): CA 45.100 45.100 44.576 0.524
RESID 65 (G): H 8.040 8.040 8.362 -0.322
RESID 66 (D): N 120.700 120.700 119.513 1.187
RESID 66 (D): HA 4.610 4.610 4.453 0.157
RESID 66 (D): CA 53.300 53.300 53.608 -0.309
RESID 66 (D): CB 37.600 37.600 40.386 -2.786
RESID 66 (D): H 8.380 8.380 7.331 1.049
RESID 67 (W): N 120.100 120.100 123.453 -3.353
RESID 67 (W): HA 4.760 4.760 4.993 -0.233
RESID 67 (W): CA 57.200 57.200 57.936 -0.736
RESID 67 (W): CB 29.100 29.100 29.289 -0.189
RESID 67 (W): H 7.950 7.950 7.836 0.114
RESID 68 (N): N 118.400 118.400 118.435 -0.035
RESID 68 (N): HA 4.790 4.790 4.916 -0.126
RESID 68 (N): CA 52.800 52.800 53.863 -1.063
RESID 68 (N): CB 39.300 39.300 39.952 -0.652
RESID 68 (N): H 8.180 8.180 8.651 -0.471
RESID 69 (D): N 118.500 118.500 119.048 -0.548
RESID 69 (D): HA 4.620 4.620 4.440 0.180
RESID 69 (D): CA 53.200 53.200 56.127 -2.928
RESID 69 (D): CB 38.000 38.000 41.383 -3.383
RESID 69 (D): H 8.130 8.130 8.529 -0.399
RESID 70 (D): N 120.500 120.500 121.689 -1.189
RESID 70 (D): HA 5.100 5.100 4.822 0.278
RESID 70 (D): CA 52.500 52.500 54.038 -1.538
RESID 70 (D): CB 42.600 42.600 41.104 1.496
RESID 70 (D): H 8.140 8.140 8.359 -0.219
RESID 71 (Y): N 118.900 118.900 122.474 -3.574
RESID 71 (Y): HA 5.210 5.210 4.946 0.264
RESID 71 (Y): CA 56.300 56.300 57.210 -0.910
RESID 71 (Y): CB 42.200 42.200 42.780 -0.580
RESID 71 (Y): H 8.450 8.450 8.071 0.379
RESID 72 (C): N 119.800 119.800 119.230 0.570
RESID 72 (C): HA 4.900 4.900 4.613 0.287
RESID 72 (C): CA 53.400 53.400 58.133 -4.733
RESID 72 (C): CB 37.200 37.200 29.046 8.154
RESID 72 (C): H 9.330 9.330 8.593 0.737
RESID 73 (T): N 112.700 112.700 114.283 -1.583
RESID 73 (T): HA 4.430 4.430 4.444 -0.014
RESID 73 (T): CA 62.300 62.300 61.519 0.781
RESID 73 (T): CB 71.300 71.300 70.370 0.930
RESID 73 (T): H 9.980 9.980 8.724 1.256
RESID 74 (G): N 111.500 111.500 110.824 0.676
RESID 74 (G): CA 45.300 45.300 46.176 -0.876
RESID 74 (G): H 8.580 8.580 7.677 0.903
RESID 75 (K): N 115.900 115.900 117.166 -1.266
RESID 75 (K): HA 4.140 4.140 4.552 -0.412
RESID 75 (K): CA 54.800 54.800 55.816 -1.016
RESID 75 (K): CB 34.200 34.200 34.439 -0.239
RESID 75 (K): H 7.900 7.900 7.624 0.276
RESID 76 (S): N 111.000 111.000 112.610 -1.610
RESID 76 (S): HA 4.160 4.160 3.731 0.429
RESID 76 (S): CA 61.400 61.400 56.229 5.171
RESID 76 (S): CB 64.300 64.300 65.194 -0.894
RESID 76 (S): H 6.520 6.520 7.027 -0.507
RESID 77 (S): N 117.100 117.100 115.130 1.970
RESID 77 (S): HA 4.220 4.220 4.576 -0.356
RESID 77 (S): CA 59.800 59.800 58.574 1.226
RESID 77 (S): CB 64.400 64.400 63.770 0.631
RESID 77 (S): H 9.030 9.030 8.252 0.778
RESID 78 (D): N 122.100 122.100 121.096 1.004
RESID 78 (D): HA 4.930 4.930 4.771 0.159
RESID 78 (D): CA 52.400 52.400 53.221 -0.821
RESID 78 (D): CB 40.800 40.800 43.812 -3.012
RESID 78 (D): H 8.340 8.340 7.542 0.798
RESID 79 (C): N 122.200 122.200 123.676 -1.476
RESID 79 (C): HA 5.320 5.320 4.789 0.531
RESID 79 (C): CA 52.000 52.000 54.441 -2.441
RESID 79 (C): CB 39.300 39.300 27.402 11.898
RESID 79 (C): H 8.960 8.960 8.347 0.613
RESID 80 (P): HA 4.410 4.410 4.007 0.403
RESID 80 (P): CA 63.500 63.500 62.616 0.884
RESID 80 (P): CB 32.400 32.400 32.669 -0.269
RESID 81 (W): N 120.500 120.500 118.062 2.438
RESID 81 (W): HA 4.550 4.550 4.488 0.062
RESID 81 (W): CA 56.400 56.400 57.178 -0.778
RESID 81 (W): CB 29.500 29.500 29.063 0.437
RESID 81 (W): H 8.400 8.400 7.735 0.665
RESID 82 (N): N 120.400 120.400 113.202 7.198
RESID 82 (N): HA 4.750 4.750 4.520 0.230
RESID 82 (N): CA 53.100 53.100 53.255 -0.155
RESID 82 (N): CB 39.000 39.000 37.693 1.307
RESID 82 (N): H 8.040 8.040 8.182 -0.142
N HA C CA CB H
RESID 3 (P): ----- 0.285 ----- -0.691 -0.088 -----
RESID 4 (V): -2.626 -0.091 ----- -0.042 -0.271 -0.025
RESID 5 (C): -5.070 0.217 ----- -4.860 ----- 0.230
RESID 6 (G): -4.893 ----- ----- 0.116 ----- -0.256
RESID 7 (N): 6.345 0.439 ----- -0.139 0.118 0.142
RESID 8 (K): 0.400 0.081 ----- -0.216 0.500 0.064
RESID 9 (I): 15.370 0.205 ----- -0.960 0.103 -0.421
RESID 10 (L): 1.822 -0.054 ----- 0.406 1.109 -0.150
RESID 11 (E): 5.663 0.548 ----- -0.594 0.179 0.239
RESID 12 (Q): 5.174 -0.492 ----- 1.227 0.239 0.760
RESID 13 (G): 0.570 ----- ----- -1.565 ----- -0.281
RESID 14 (E): 2.275 0.281 ----- -1.176 -0.862 -0.096
RESID 15 (D): -0.793 0.564 ----- -3.890 -1.695 -0.066
RESID 16 (C): ----- -0.192 ----- ----- ----- 0.834
RESID 17 (D): -9.129 0.231 ----- -2.165 -2.486 -0.167
RESID 18 (C): ----- 0.698 ----- ----- 14.474 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.119
RESID 20 (S): ----- 0.074 ----- 0.097 -0.091 -0.197
RESID 21 (P): ----- -0.120 ----- -1.029 0.095 -----
RESID 22 (A): 0.417 0.115 ----- 0.172 -0.310 -0.277
RESID 23 (N): 3.749 -0.060 ----- -1.256 -1.762 0.419
RESID 24 (C): ----- 0.777 ----- ----- ----- -0.617
RESID 25 (Q): ----- 0.168 ----- ----- ----- -0.040
RESID 26 (D): ----- 0.179 ----- ----- ----- 0.746
RESID 27 (R): ----- 0.714 ----- -3.013 ----- -0.112
RESID 28 (C): ----- -0.789 ----- -2.652 -7.110 0.349
RESID 29 (C): -6.049 0.319 ----- -2.092 ----- 0.250
RESID 30 (N): ----- -0.116 ----- ----- -0.999 -0.016
RESID 31 (A): 1.987 -0.440 ----- 0.293 -0.382 -0.059
RESID 32 (A): -1.163 -0.001 ----- 0.285 -0.071 -0.035
RESID 33 (T): -5.718 0.029 ----- -0.632 1.048 -0.067
RESID 34 (C): 1.626 0.046 ----- -3.922 ----- 0.371
RESID 35 (K): -0.823 0.347 ----- -1.584 -0.449 -0.294
RESID 36 (L): -1.853 0.025 ----- ----- 0.340 -0.017
RESID 37 (T): ----- -0.046 ----- -1.022 -0.419 0.257
RESID 38 (P): ----- 0.120 ----- 0.228 -0.194 -----
RESID 39 (G): 1.992 ----- ----- 0.193 ----- 0.269
RESID 40 (S): -0.217 -0.234 ----- 0.903 -0.071 0.671
RESID 41 (Q): -3.856 -0.061 ----- -1.524 1.520 1.154
RESID 42 (C): -2.177 0.126 ----- -4.129 16.425 -0.114
RESID 43 (N): -4.925 0.232 ----- -1.265 -1.767 0.207
RESID 44 (Y): 0.687 0.107 ----- -1.512 -0.005 0.503
RESID 45 (G): -2.644 ----- ----- -1.000 ----- -0.074
RESID 46 (E): 1.324 0.161 ----- -0.380 -0.541 0.488
RESID 47 (C): -4.384 0.163 ----- -0.776 14.371 1.033
RESID 48 (C): 3.026 -0.174 ----- -3.008 14.999 -0.202
RESID 49 (D): 5.252 0.041 ----- -0.256 -0.870 1.216
RESID 50 (Q): 5.872 0.113 ----- -2.096 -1.540 0.410
RESID 51 (C): -10.721 -0.336 ----- ----- 14.396 0.538
RESID 52 (R): 2.065 0.137 ----- 1.194 -1.784 0.116
RESID 53 (F): 0.756 0.005 ----- 0.040 -1.148 0.044
RESID 54 (K): -0.700 -0.017 ----- 2.032 3.459 0.460
RESID 55 (K): -4.304 0.172 ----- -0.545 0.364 0.311
RESID 56 (A): -1.296 -0.024 ----- -0.759 -0.569 0.215
RESID 57 (G): -1.930 ----- ----- 0.282 ----- -0.017
RESID 58 (T): -2.985 -0.132 ----- -0.181 0.327 -0.101
RESID 59 (V): 0.790 0.164 ----- 2.431 0.795 0.425
RESID 60 (C): -4.129 0.526 ----- -4.166 14.465 0.628
RESID 61 (R): 5.023 -0.210 ----- 1.934 0.547 0.135
RESID 62 (I): 7.807 -0.770 ----- 0.553 -3.390 0.404
RESID 63 (A): -3.213 -0.008 ----- -3.120 1.136 -0.453
RESID 64 (R): 0.274 -0.170 ----- 0.535 0.492 -0.715
RESID 65 (G): -2.354 ----- ----- 0.524 ----- -0.322
RESID 66 (D): 1.187 0.157 ----- -0.309 -2.786 1.049
RESID 67 (W): -3.353 -0.233 ----- -0.736 -0.189 0.114
RESID 68 (N): -0.035 -0.126 ----- -1.063 -0.652 -0.471
RESID 69 (D): -0.548 0.180 ----- -2.928 -3.383 -0.399
RESID 70 (D): -1.189 0.278 ----- -1.538 1.496 -0.219
RESID 71 (Y): -3.574 0.264 ----- -0.910 -0.580 0.379
RESID 72 (C): 0.570 0.287 ----- -4.733 8.154 0.737
RESID 73 (T): -1.583 -0.014 ----- 0.781 0.930 1.256
RESID 74 (G): 0.676 ----- ----- -0.876 ----- 0.903
RESID 75 (K): -1.266 -0.412 ----- -1.016 -0.239 0.276
RESID 76 (S): -1.610 0.429 ----- 5.171 -0.894 -0.507
RESID 77 (S): 1.970 -0.356 ----- 1.226 0.631 0.778
RESID 78 (D): 1.004 0.159 ----- -0.821 -3.012 0.798
RESID 79 (C): -1.476 0.531 ----- -2.441 11.898 0.613
RESID 80 (P): ----- 0.403 ----- 0.884 -0.269 -----
RESID 81 (W): 2.438 0.062 ----- -0.778 0.437 0.665
RESID 82 (N): 7.198 0.230 ----- -0.155 1.307 -0.142
DATA CS_STAT_INFO N RMS: 4.114 ppm Count: 65 Average Difference: 0.112 +/- 4.145 ppm
DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 89 Average Difference: -0.122 +/- 0.317 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.870 ppm Count: 72 Average Difference: 0.771 +/- 1.716 ppm
DATA CS_STAT_INFO CB RMS: 5.083 ppm Count: 65 Average Difference: -1.302 +/- 4.951 ppm
DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 75 Average Difference: -0.192 +/- 0.453 ppm
############################################################################
For conformer 22:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.725 0.095
RESID 2 (P): CA 61.900 61.900 62.305 -0.405
RESID 2 (P): CB 30.700 30.700 31.547 -0.847
RESID 3 (P): HA 4.540 4.540 4.583 -0.043
RESID 3 (P): CA 62.900 62.900 62.121 0.779
RESID 3 (P): CB 32.100 32.100 32.984 -0.884
RESID 4 (V): N 121.900 121.900 120.035 1.865
RESID 4 (V): HA 4.200 4.200 4.228 -0.028
RESID 4 (V): CA 62.300 62.300 62.260 0.040
RESID 4 (V): CB 32.800 32.800 30.605 2.195
RESID 4 (V): H 8.330 8.330 8.260 0.070
RESID 5 (C): N 120.900 120.900 128.377 -7.477
RESID 5 (C): HA 4.700 4.700 4.367 0.333
RESID 5 (C): CA 53.600 53.600 60.143 -6.543
RESID 5 (C): H 8.500 8.500 8.543 -0.043
RESID 6 (G): N 110.200 110.200 114.175 -3.975
RESID 6 (G): CA 46.300 46.300 44.819 1.481
RESID 6 (G): H 8.490 8.490 8.428 0.062
RESID 7 (N): N 120.100 120.100 117.143 2.957
RESID 7 (N): HA 4.730 4.730 4.248 0.482
RESID 7 (N): CA 53.200 53.200 54.195 -0.995
RESID 7 (N): CB 38.700 38.700 38.969 -0.270
RESID 7 (N): H 8.320 8.320 8.283 0.037
RESID 8 (K): N 121.300 121.300 123.546 -2.246
RESID 8 (K): HA 4.340 4.340 4.121 0.219
RESID 8 (K): CA 56.600 56.600 56.521 0.079
RESID 8 (K): CB 32.900 32.900 31.696 1.204
RESID 8 (K): H 8.260 8.260 8.360 -0.100
RESID 9 (I): N 136.600 136.600 121.241 15.359
RESID 9 (I): HA 4.140 4.140 3.807 0.333
RESID 9 (I): CA 61.300 61.300 62.462 -1.162
RESID 9 (I): CB 38.200 38.200 38.486 -0.286
RESID 9 (I): H 8.150 8.150 8.327 -0.177
RESID 10 (L): N 125.700 125.700 121.067 4.633
RESID 10 (L): HA 4.420 4.420 4.538 -0.118
RESID 10 (L): CA 55.200 55.200 54.380 0.820
RESID 10 (L): CB 42.300 42.300 41.396 0.904
RESID 10 (L): H 8.230 8.230 8.078 0.152
RESID 11 (E): N 120.600 120.600 115.517 5.083
RESID 11 (E): HA 4.470 4.470 4.200 0.270
RESID 11 (E): CA 55.500 55.500 56.506 -1.006
RESID 11 (E): CB 28.900 28.900 28.988 -0.089
RESID 11 (E): H 8.250 8.250 8.202 0.048
RESID 12 (Q): N 121.600 121.600 116.092 5.508
RESID 12 (Q): HA 4.350 4.350 4.674 -0.324
RESID 12 (Q): CA 56.600 56.600 55.283 1.317
RESID 12 (Q): CB 29.200 29.200 28.555 0.645
RESID 12 (Q): H 8.460 8.460 7.822 0.638
RESID 13 (G): N 110.700 110.700 109.770 0.930
RESID 13 (G): CA 45.700 45.700 47.816 -2.116
RESID 13 (G): H 8.660 8.660 8.844 -0.184
RESID 14 (E): N 118.900 118.900 116.294 2.606
RESID 14 (E): HA 4.530 4.530 4.310 0.220
RESID 14 (E): CA 55.600 55.600 56.723 -1.123
RESID 14 (E): CB 29.700 29.700 29.521 0.179
RESID 14 (E): H 8.230 8.230 7.963 0.267
RESID 15 (D): N 118.400 118.400 122.266 -3.866
RESID 15 (D): HA 4.990 4.990 4.410 0.580
RESID 15 (D): CA 53.500 53.500 56.835 -3.335
RESID 15 (D): CB 39.700 39.700 40.995 -1.295
RESID 15 (D): H 8.330 8.330 8.583 -0.253
RESID 16 (C): HA 4.340 4.340 4.493 -0.153
RESID 16 (C): H 8.510 8.510 7.788 0.722
RESID 17 (D): N 116.700 116.700 124.782 -8.082
RESID 17 (D): HA 4.740 4.740 4.516 0.224
RESID 17 (D): CA 53.100 53.100 55.314 -2.214
RESID 17 (D): CB 38.600 38.600 40.216 -1.616
RESID 17 (D): H 8.180 8.180 8.330 -0.150
RESID 18 (C): HA 4.730 4.730 4.618 0.112
RESID 18 (C): CB 41.900 41.900 30.706 11.194
RESID 19 (G): H 8.220 8.220 8.114 0.106
RESID 20 (S): HA 4.920 4.920 4.797 0.123
RESID 20 (S): CA 55.700 55.700 54.890 0.810
RESID 20 (S): CB 63.500 63.500 62.823 0.677
RESID 20 (S): H 7.830 7.830 7.881 -0.051
RESID 21 (P): HA 4.240 4.240 4.123 0.117
RESID 21 (P): CA 63.400 63.400 65.114 -1.714
RESID 21 (P): CB 31.800 31.800 31.408 0.392
RESID 22 (A): N 119.900 119.900 118.047 1.853
RESID 22 (A): HA 4.220 4.220 4.118 0.102
RESID 22 (A): CA 54.200 54.200 53.625 0.575
RESID 22 (A): CB 18.500 18.500 18.463 0.037
RESID 22 (A): H 8.180 8.180 8.176 0.004
RESID 23 (N): N 116.300 116.300 112.120 4.180
RESID 23 (N): HA 4.670 4.670 4.906 -0.236
RESID 23 (N): CA 53.200 53.200 51.912 1.288
RESID 23 (N): CB 39.300 39.300 40.526 -1.226
RESID 23 (N): H 7.960 7.960 8.354 -0.394
RESID 24 (C): HA 4.720 4.720 4.218 0.502
RESID 24 (C): H 8.510 8.510 7.598 0.912
RESID 25 (Q): HA 4.460 4.460 3.874 0.586
RESID 25 (Q): H 8.320 8.320 8.683 -0.363
RESID 26 (D): HA 4.740 4.740 4.595 0.145
RESID 26 (D): H 8.580 8.580 8.169 0.411
RESID 27 (R): HA 4.680 4.680 4.224 0.456
RESID 27 (R): CA 54.700 54.700 58.278 -3.578
RESID 27 (R): H 8.550 8.550 8.257 0.293
RESID 28 (C): HA 4.120 4.120 4.877 -0.757
RESID 28 (C): CA 54.400 54.400 58.197 -3.796
RESID 28 (C): CB 19.000 19.000 27.556 -8.556
RESID 28 (C): H 8.910 8.910 8.514 0.396
RESID 29 (C): N 113.300 113.300 118.912 -5.612
RESID 29 (C): HA 5.010 5.010 4.740 0.270
RESID 29 (C): CA 54.300 54.300 56.939 -2.639
RESID 29 (C): H 7.730 7.730 7.844 -0.114
RESID 30 (N): HA 4.730 4.730 4.896 -0.166
RESID 30 (N): CB 38.700 38.700 39.394 -0.694
RESID 30 (N): H 8.870 8.870 8.383 0.487
RESID 31 (A): N 129.400 129.400 126.862 2.538
RESID 31 (A): HA 4.120 4.120 4.153 -0.033
RESID 31 (A): CA 54.400 54.400 54.606 -0.206
RESID 31 (A): CB 19.000 19.000 19.277 -0.277
RESID 31 (A): H 8.890 8.890 8.217 0.673
RESID 32 (A): N 116.400 116.400 117.039 -0.639
RESID 32 (A): HA 4.340 4.340 4.325 0.015
RESID 32 (A): CA 53.800 53.800 53.666 0.133
RESID 32 (A): CB 19.100 19.100 18.291 0.809
RESID 32 (A): H 8.250 8.250 8.262 -0.012
RESID 33 (T): N 104.300 104.300 109.269 -4.969
RESID 33 (T): HA 4.430 4.430 4.378 0.052
RESID 33 (T): CA 60.500 60.500 61.118 -0.618
RESID 33 (T): CB 70.600 70.600 69.642 0.958
RESID 33 (T): H 7.320 7.320 7.397 -0.077
RESID 34 (C): N 123.400 123.400 121.656 1.744
RESID 34 (C): HA 4.170 4.170 4.310 -0.140
RESID 34 (C): CA 56.500 56.500 60.413 -3.913
RESID 34 (C): H 8.710 8.710 8.309 0.401
RESID 35 (K): N 116.900 116.900 117.922 -1.022
RESID 35 (K): HA 4.960 4.960 4.612 0.348
RESID 35 (K): CA 53.900 53.900 55.450 -1.550
RESID 35 (K): CB 35.900 35.900 35.988 -0.088
RESID 35 (K): H 7.450 7.450 7.652 -0.202
RESID 36 (L): N 119.300 119.300 122.750 -3.450
RESID 36 (L): HA 4.800 4.800 4.320 0.480
RESID 36 (L): CB 42.400 42.400 40.906 1.494
RESID 36 (L): H 8.290 8.290 8.436 -0.146
RESID 37 (T): HA 4.340 4.340 4.565 -0.225
RESID 37 (T): CA 60.200 60.200 59.838 0.362
RESID 37 (T): CB 67.700 67.700 68.717 -1.017
RESID 37 (T): H 8.380 8.380 7.852 0.528
RESID 38 (P): HA 4.380 4.380 4.140 0.240
RESID 38 (P): CA 64.800 64.800 64.095 0.705
RESID 38 (P): CB 31.500 31.500 31.668 -0.168
RESID 39 (G): N 113.300 113.300 111.028 2.272
RESID 39 (G): CA 45.100 45.100 45.007 0.093
RESID 39 (G): H 8.830 8.830 8.436 0.394
RESID 40 (S): N 116.700 116.700 116.935 -0.235
RESID 40 (S): HA 4.610 4.610 4.901 -0.291
RESID 40 (S): CA 58.800 58.800 56.725 2.075
RESID 40 (S): CB 63.800 63.800 64.010 -0.210
RESID 40 (S): H 8.280 8.280 7.676 0.604
RESID 41 (Q): N 120.600 120.600 125.827 -5.227
RESID 41 (Q): HA 4.110 4.110 4.010 0.100
RESID 41 (Q): CA 55.200 55.200 57.185 -1.985
RESID 41 (Q): CB 31.100 31.100 28.971 2.129
RESID 41 (Q): H 9.190 9.190 8.089 1.101
RESID 42 (C): N 113.200 113.200 110.824 2.376
RESID 42 (C): HA 4.630 4.630 4.580 0.050
RESID 42 (C): CA 53.700 53.700 57.665 -3.965
RESID 42 (C): CB 45.500 45.500 29.073 16.427
RESID 42 (C): H 7.710 7.710 7.238 0.472
RESID 43 (N): N 114.200 114.200 117.906 -3.706
RESID 43 (N): HA 4.940 4.940 4.698 0.242
RESID 43 (N): CA 53.000 53.000 53.626 -0.626
RESID 43 (N): CB 39.300 39.300 40.870 -1.571
RESID 43 (N): H 8.870 8.870 8.739 0.131
RESID 44 (Y): N 118.400 118.400 117.137 1.263
RESID 44 (Y): HA 4.850 4.850 4.805 0.045
RESID 44 (Y): CA 55.300 55.300 56.766 -1.466
RESID 44 (Y): CB 40.700 40.700 40.801 -0.101
RESID 44 (Y): H 7.840 7.840 7.968 -0.128
RESID 45 (G): N 110.600 110.600 111.047 -0.447
RESID 45 (G): CA 44.000 44.000 44.971 -0.971
RESID 45 (G): H 7.960 7.960 7.829 0.131
RESID 46 (E): N 120.700 120.700 119.652 1.048
RESID 46 (E): HA 4.280 4.280 4.083 0.197
RESID 46 (E): CA 58.500 58.500 60.230 -1.730
RESID 46 (E): CB 29.300 29.300 30.197 -0.897
RESID 46 (E): H 9.160 9.160 8.663 0.497
RESID 47 (C): N 112.400 112.400 118.699 -6.299
RESID 47 (C): HA 4.850 4.850 4.879 -0.029
RESID 47 (C): CA 57.100 57.100 57.789 -0.689
RESID 47 (C): CB 41.200 41.200 25.539 15.661
RESID 47 (C): H 8.510 8.510 7.596 0.914
RESID 48 (C): N 123.200 123.200 122.399 0.801
RESID 48 (C): HA 5.160 5.160 5.134 0.026
RESID 48 (C): CA 54.700 54.700 59.403 -4.703
RESID 48 (C): CB 45.700 45.700 29.306 16.393
RESID 48 (C): H 7.810 7.810 7.918 -0.108
RESID 49 (D): N 127.400 127.400 125.213 2.187
RESID 49 (D): HA 4.890 4.890 4.874 0.016
RESID 49 (D): CA 53.500 53.500 54.383 -0.883
RESID 49 (D): CB 42.400 42.400 43.568 -1.168
RESID 49 (D): H 9.670 9.670 8.907 0.763
RESID 50 (Q): N 127.000 127.000 125.198 1.802
RESID 50 (Q): HA 3.940 3.940 3.977 -0.037
RESID 50 (Q): CA 56.800 56.800 56.591 0.209
RESID 50 (Q): CB 26.500 26.500 27.694 -1.194
RESID 50 (Q): H 9.450 9.450 8.708 0.742
RESID 51 (C): N 106.100 106.100 111.816 -5.716
RESID 51 (C): HA 4.760 4.760 4.353 0.407
RESID 51 (C): CB 43.200 43.200 24.895 18.305
RESID 51 (C): H 8.700 8.700 8.601 0.099
RESID 52 (R): N 121.000 121.000 117.054 3.946
RESID 52 (R): HA 4.690 4.690 4.489 0.201
RESID 52 (R): CA 55.400 55.400 53.604 1.796
RESID 52 (R): CB 33.100 33.100 33.480 -0.380
RESID 52 (R): H 7.960 7.960 7.154 0.806
RESID 53 (F): N 120.300 120.300 121.298 -0.998
RESID 53 (F): HA 5.050 5.050 5.053 -0.003
RESID 53 (F): CA 56.100 56.100 56.670 -0.570
RESID 53 (F): CB 38.200 38.200 39.289 -1.089
RESID 53 (F): H 8.400 8.400 8.430 -0.030
RESID 54 (K): N 123.300 123.300 125.888 -2.588
RESID 54 (K): HA 4.250 4.250 4.135 0.115
RESID 54 (K): CA 57.500 57.500 56.764 0.736
RESID 54 (K): CB 34.300 34.300 32.471 1.829
RESID 54 (K): H 8.540 8.540 8.807 -0.267
RESID 55 (K): N 119.400 119.400 125.290 -5.890
RESID 55 (K): HA 4.110 4.110 4.013 0.097
RESID 55 (K): CA 56.500 56.500 56.757 -0.257
RESID 55 (K): CB 33.400 33.400 33.391 0.009
RESID 55 (K): H 8.440 8.440 8.295 0.145
RESID 56 (A): N 126.700 126.700 128.011 -1.311
RESID 56 (A): HA 3.920 3.920 4.093 -0.173
RESID 56 (A): CA 52.900 52.900 53.814 -0.914
RESID 56 (A): CB 18.100 18.100 18.365 -0.265
RESID 56 (A): H 8.930 8.930 8.673 0.257
RESID 57 (G): N 109.300 109.300 111.461 -2.161
RESID 57 (G): CA 45.100 45.100 44.884 0.216
RESID 57 (G): H 8.460 8.460 8.415 0.045
RESID 58 (T): N 117.200 117.200 119.988 -2.788
RESID 58 (T): HA 4.260 4.260 4.498 -0.238
RESID 58 (T): CA 63.300 63.300 62.694 0.606
RESID 58 (T): CB 69.600 69.600 68.527 1.073
RESID 58 (T): H 7.660 7.660 7.806 -0.146
RESID 59 (V): N 130.400 130.400 127.523 2.877
RESID 59 (V): HA 3.900 3.900 3.620 0.280
RESID 59 (V): CA 64.400 64.400 63.102 1.298
RESID 59 (V): CB 31.900 31.900 31.800 0.100
RESID 59 (V): H 9.190 9.190 8.839 0.351
RESID 60 (C): N 121.800 121.800 126.038 -4.238
RESID 60 (C): HA 5.050 5.050 4.653 0.397
RESID 60 (C): CA 54.400 54.400 58.109 -3.709
RESID 60 (C): CB 43.000 43.000 28.112 14.888
RESID 60 (C): H 9.130 9.130 8.474 0.656
RESID 61 (R): N 124.100 124.100 118.844 5.256
RESID 61 (R): HA 4.360 4.360 4.548 -0.188
RESID 61 (R): CA 56.800 56.800 55.436 1.364
RESID 61 (R): CB 32.800 32.800 34.430 -1.630
RESID 61 (R): H 7.580 7.580 7.406 0.174
RESID 62 (I): N 126.200 126.200 117.904 8.296
RESID 62 (I): HA 4.090 4.090 4.405 -0.315
RESID 62 (I): CA 60.300 60.300 60.732 -0.432
RESID 62 (I): CB 38.700 38.700 40.184 -1.484
RESID 62 (I): H 8.490 8.490 8.099 0.391
RESID 63 (A): N 129.400 129.400 131.234 -1.834
RESID 63 (A): HA 4.310 4.310 4.383 -0.073
RESID 63 (A): CA 51.900 51.900 54.367 -2.467
RESID 63 (A): CB 20.600 20.600 19.122 1.478
RESID 63 (A): H 8.100 8.100 8.133 -0.033
RESID 64 (R): N 120.500 120.500 120.493 0.007
RESID 64 (R): HA 4.290 4.290 4.527 -0.237
RESID 64 (R): CA 56.200 56.200 55.676 0.524
RESID 64 (R): CB 30.500 30.500 29.412 1.088
RESID 64 (R): H 8.140 8.140 8.879 -0.739
RESID 65 (G): N 110.500 110.500 112.714 -2.214
RESID 65 (G): CA 45.100 45.100 44.602 0.497
RESID 65 (G): H 8.040 8.040 8.364 -0.324
RESID 66 (D): N 120.700 120.700 119.193 1.507
RESID 66 (D): HA 4.610 4.610 4.544 0.066
RESID 66 (D): CA 53.300 53.300 53.483 -0.183
RESID 66 (D): CB 37.600 37.600 40.315 -2.715
RESID 66 (D): H 8.380 8.380 7.256 1.124
RESID 67 (W): N 120.100 120.100 122.579 -2.479
RESID 67 (W): HA 4.760 4.760 5.064 -0.304
RESID 67 (W): CA 57.200 57.200 57.921 -0.721
RESID 67 (W): CB 29.100 29.100 29.606 -0.506
RESID 67 (W): H 7.950 7.950 7.748 0.202
RESID 68 (N): N 118.400 118.400 117.283 1.117
RESID 68 (N): HA 4.790 4.790 5.010 -0.220
RESID 68 (N): CA 52.800 52.800 53.760 -0.960
RESID 68 (N): CB 39.300 39.300 40.454 -1.154
RESID 68 (N): H 8.180 8.180 8.743 -0.563
RESID 69 (D): N 118.500 118.500 119.484 -0.984
RESID 69 (D): HA 4.620 4.620 4.464 0.156
RESID 69 (D): CA 53.200 53.200 56.038 -2.838
RESID 69 (D): CB 38.000 38.000 41.063 -3.063
RESID 69 (D): H 8.130 8.130 8.590 -0.460
RESID 70 (D): N 120.500 120.500 122.087 -1.587
RESID 70 (D): HA 5.100 5.100 4.820 0.280
RESID 70 (D): CA 52.500 52.500 54.947 -2.447
RESID 70 (D): CB 42.600 42.600 42.096 0.504
RESID 70 (D): H 8.140 8.140 8.393 -0.253
RESID 71 (Y): N 118.900 118.900 123.534 -4.634
RESID 71 (Y): HA 5.210 5.210 4.881 0.329
RESID 71 (Y): CA 56.300 56.300 57.492 -1.192
RESID 71 (Y): CB 42.200 42.200 43.058 -0.858
RESID 71 (Y): H 8.450 8.450 8.012 0.438
RESID 72 (C): N 119.800 119.800 121.108 -1.308
RESID 72 (C): HA 4.900 4.900 4.419 0.481
RESID 72 (C): CA 53.400 53.400 60.442 -7.042
RESID 72 (C): CB 37.200 37.200 28.595 8.605
RESID 72 (C): H 9.330 9.330 8.572 0.758
RESID 73 (T): N 112.700 112.700 113.946 -1.246
RESID 73 (T): HA 4.430 4.430 4.379 0.051
RESID 73 (T): CA 62.300 62.300 61.052 1.248
RESID 73 (T): CB 71.300 71.300 69.591 1.709
RESID 73 (T): H 9.980 9.980 8.840 1.140
RESID 74 (G): N 111.500 111.500 111.065 0.435
RESID 74 (G): CA 45.300 45.300 46.467 -1.167
RESID 74 (G): H 8.580 8.580 8.008 0.573
RESID 75 (K): N 115.900 115.900 117.123 -1.223
RESID 75 (K): HA 4.140 4.140 4.661 -0.521
RESID 75 (K): CA 54.800 54.800 55.609 -0.809
RESID 75 (K): CB 34.200 34.200 34.196 0.004
RESID 75 (K): H 7.900 7.900 7.632 0.268
RESID 76 (S): N 111.000 111.000 112.801 -1.801
RESID 76 (S): HA 4.160 4.160 3.787 0.373
RESID 76 (S): CA 61.400 61.400 56.880 4.520
RESID 76 (S): CB 64.300 64.300 65.148 -0.848
RESID 76 (S): H 6.520 6.520 7.145 -0.625
RESID 77 (S): N 117.100 117.100 115.394 1.706
RESID 77 (S): HA 4.220 4.220 4.369 -0.149
RESID 77 (S): CA 59.800 59.800 58.889 0.911
RESID 77 (S): CB 64.400 64.400 63.923 0.477
RESID 77 (S): H 9.030 9.030 8.263 0.767
RESID 78 (D): N 122.100 122.100 121.420 0.680
RESID 78 (D): HA 4.930 4.930 4.820 0.110
RESID 78 (D): CA 52.400 52.400 53.449 -1.049
RESID 78 (D): CB 40.800 40.800 43.142 -2.342
RESID 78 (D): H 8.340 8.340 7.657 0.683
RESID 79 (C): N 122.200 122.200 124.674 -2.474
RESID 79 (C): HA 5.320 5.320 4.835 0.485
RESID 79 (C): CA 52.000 52.000 55.768 -3.768
RESID 79 (C): CB 39.300 39.300 27.515 11.785
RESID 79 (C): H 8.960 8.960 8.614 0.346
RESID 80 (P): HA 4.410 4.410 4.654 -0.244
RESID 80 (P): CA 63.500 63.500 63.062 0.438
RESID 80 (P): CB 32.400 32.400 32.930 -0.530
RESID 81 (W): N 120.500 120.500 121.068 -0.568
RESID 81 (W): HA 4.550 4.550 4.893 -0.343
RESID 81 (W): CA 56.400 56.400 53.361 3.039
RESID 81 (W): CB 29.500 29.500 28.776 0.724
RESID 81 (W): H 8.400 8.400 8.402 -0.002
RESID 82 (N): N 120.400 120.400 123.980 -3.580
RESID 82 (N): HA 4.750 4.750 4.187 0.563
RESID 82 (N): CA 53.100 53.100 53.868 -0.768
RESID 82 (N): CB 39.000 39.000 37.225 1.775
RESID 82 (N): H 8.040 8.040 8.587 -0.547
N HA C CA CB H
RESID 3 (P): ----- -0.043 ----- 0.779 -0.884 -----
RESID 4 (V): 1.865 -0.028 ----- 0.040 2.195 0.070
RESID 5 (C): -7.477 0.333 ----- -6.543 ----- -0.043
RESID 6 (G): -3.975 ----- ----- 1.481 ----- 0.062
RESID 7 (N): 2.957 0.482 ----- -0.995 -0.270 0.037
RESID 8 (K): -2.246 0.219 ----- 0.079 1.204 -0.100
RESID 9 (I): 15.359 0.333 ----- -1.162 -0.286 -0.177
RESID 10 (L): 4.633 -0.118 ----- 0.820 0.904 0.152
RESID 11 (E): 5.083 0.270 ----- -1.006 -0.089 0.048
RESID 12 (Q): 5.508 -0.324 ----- 1.317 0.645 0.638
RESID 13 (G): 0.930 ----- ----- -2.116 ----- -0.184
RESID 14 (E): 2.606 0.220 ----- -1.123 0.179 0.267
RESID 15 (D): -3.866 0.580 ----- -3.335 -1.295 -0.253
RESID 16 (C): ----- -0.153 ----- ----- ----- 0.722
RESID 17 (D): -8.082 0.224 ----- -2.214 -1.616 -0.150
RESID 18 (C): ----- 0.112 ----- ----- 11.194 -----
RESID 19 (G): ----- ----- ----- ----- ----- 0.106
RESID 20 (S): ----- 0.123 ----- 0.810 0.677 -0.051
RESID 21 (P): ----- 0.117 ----- -1.714 0.392 -----
RESID 22 (A): 1.853 0.102 ----- 0.575 0.037 0.004
RESID 23 (N): 4.180 -0.236 ----- 1.288 -1.226 -0.394
RESID 24 (C): ----- 0.502 ----- ----- ----- 0.912
RESID 25 (Q): ----- 0.586 ----- ----- ----- -0.363
RESID 26 (D): ----- 0.145 ----- ----- ----- 0.411
RESID 27 (R): ----- 0.456 ----- -3.578 ----- 0.293
RESID 28 (C): ----- -0.757 ----- -3.796 -8.556 0.396
RESID 29 (C): -5.612 0.270 ----- -2.639 ----- -0.114
RESID 30 (N): ----- -0.166 ----- ----- -0.694 0.487
RESID 31 (A): 2.538 -0.033 ----- -0.206 -0.277 0.673
RESID 32 (A): -0.639 0.015 ----- 0.133 0.809 -0.012
RESID 33 (T): -4.969 0.052 ----- -0.618 0.958 -0.077
RESID 34 (C): 1.744 -0.140 ----- -3.913 ----- 0.401
RESID 35 (K): -1.022 0.348 ----- -1.550 -0.088 -0.202
RESID 36 (L): -3.450 0.480 ----- ----- 1.494 -0.146
RESID 37 (T): ----- -0.225 ----- 0.362 -1.017 0.528
RESID 38 (P): ----- 0.240 ----- 0.705 -0.168 -----
RESID 39 (G): 2.272 ----- ----- 0.093 ----- 0.394
RESID 40 (S): -0.235 -0.291 ----- 2.075 -0.210 0.604
RESID 41 (Q): -5.227 0.100 ----- -1.985 2.129 1.101
RESID 42 (C): 2.376 0.050 ----- -3.965 16.427 0.472
RESID 43 (N): -3.706 0.242 ----- -0.626 -1.571 0.131
RESID 44 (Y): 1.263 0.045 ----- -1.466 -0.101 -0.128
RESID 45 (G): -0.447 ----- ----- -0.971 ----- 0.131
RESID 46 (E): 1.048 0.197 ----- -1.730 -0.897 0.497
RESID 47 (C): -6.299 -0.029 ----- -0.689 15.661 0.914
RESID 48 (C): 0.801 0.026 ----- -4.703 16.393 -0.108
RESID 49 (D): 2.187 0.016 ----- -0.883 -1.168 0.763
RESID 50 (Q): 1.802 -0.037 ----- 0.209 -1.194 0.742
RESID 51 (C): -5.716 0.407 ----- ----- 18.305 0.099
RESID 52 (R): 3.946 0.201 ----- 1.796 -0.380 0.806
RESID 53 (F): -0.998 -0.003 ----- -0.570 -1.089 -0.030
RESID 54 (K): -2.588 0.115 ----- 0.736 1.829 -0.267
RESID 55 (K): -5.890 0.097 ----- -0.257 0.009 0.145
RESID 56 (A): -1.311 -0.173 ----- -0.914 -0.265 0.257
RESID 57 (G): -2.161 ----- ----- 0.216 ----- 0.045
RESID 58 (T): -2.788 -0.238 ----- 0.606 1.073 -0.146
RESID 59 (V): 2.877 0.280 ----- 1.298 0.100 0.351
RESID 60 (C): -4.238 0.397 ----- -3.709 14.888 0.656
RESID 61 (R): 5.256 -0.188 ----- 1.364 -1.630 0.174
RESID 62 (I): 8.296 -0.315 ----- -0.432 -1.484 0.391
RESID 63 (A): -1.834 -0.073 ----- -2.467 1.478 -0.033
RESID 64 (R): 0.007 -0.237 ----- 0.524 1.088 -0.739
RESID 65 (G): -2.214 ----- ----- 0.497 ----- -0.324
RESID 66 (D): 1.507 0.066 ----- -0.183 -2.715 1.124
RESID 67 (W): -2.479 -0.304 ----- -0.721 -0.506 0.202
RESID 68 (N): 1.117 -0.220 ----- -0.960 -1.154 -0.563
RESID 69 (D): -0.984 0.156 ----- -2.838 -3.063 -0.460
RESID 70 (D): -1.587 0.280 ----- -2.447 0.504 -0.253
RESID 71 (Y): -4.634 0.329 ----- -1.192 -0.858 0.438
RESID 72 (C): -1.308 0.481 ----- -7.042 8.605 0.758
RESID 73 (T): -1.246 0.051 ----- 1.248 1.709 1.140
RESID 74 (G): 0.435 ----- ----- -1.167 ----- 0.573
RESID 75 (K): -1.223 -0.521 ----- -0.809 0.004 0.268
RESID 76 (S): -1.801 0.373 ----- 4.520 -0.848 -0.625
RESID 77 (S): 1.706 -0.149 ----- 0.911 0.477 0.767
RESID 78 (D): 0.680 0.110 ----- -1.049 -2.342 0.683
RESID 79 (C): -2.474 0.485 ----- -3.768 11.785 0.346
RESID 80 (P): ----- -0.244 ----- 0.438 -0.530 -----
RESID 81 (W): -0.568 -0.343 ----- 3.039 0.724 -0.002
RESID 82 (N): -3.580 0.563 ----- -0.768 1.775 -0.547
DATA CS_STAT_INFO N RMS: 3.912 ppm Count: 65 Average Difference: 0.339 +/- 3.928 ppm
DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 89 Average Difference: -0.122 +/- 0.295 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 2.147 ppm Count: 72 Average Difference: 0.795 +/- 2.008 ppm
DATA CS_STAT_INFO CB RMS: 5.307 ppm Count: 65 Average Difference: -1.482 +/- 5.135 ppm
DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 75 Average Difference: -0.196 +/- 0.431 ppm
############################################################################
For conformer 23:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.834 -0.014
RESID 2 (P): CA 61.900 61.900 61.933 -0.033
RESID 2 (P): CB 30.700 30.700 32.112 -1.412
RESID 3 (P): HA 4.540 4.540 4.472 0.068
RESID 3 (P): CA 62.900 62.900 62.574 0.326
RESID 3 (P): CB 32.100 32.100 32.706 -0.607
RESID 4 (V): N 121.900 121.900 125.463 -3.563
RESID 4 (V): HA 4.200 4.200 4.173 0.027
RESID 4 (V): CA 62.300 62.300 62.330 -0.030
RESID 4 (V): CB 32.800 32.800 31.949 0.851
RESID 4 (V): H 8.330 8.330 8.382 -0.052
RESID 5 (C): N 120.900 120.900 128.274 -7.374
RESID 5 (C): HA 4.700 4.700 4.501 0.199
RESID 5 (C): CA 53.600 53.600 58.315 -4.715
RESID 5 (C): H 8.500 8.500 8.524 -0.024
RESID 6 (G): N 110.200 110.200 113.660 -3.460
RESID 6 (G): CA 46.300 46.300 44.661 1.639
RESID 6 (G): H 8.490 8.490 8.387 0.103
RESID 7 (N): N 120.100 120.100 116.703 3.397
RESID 7 (N): HA 4.730 4.730 4.313 0.417
RESID 7 (N): CA 53.200 53.200 53.999 -0.799
RESID 7 (N): CB 38.700 38.700 39.211 -0.511
RESID 7 (N): H 8.320 8.320 8.250 0.070
RESID 8 (K): N 121.300 121.300 124.539 -3.239
RESID 8 (K): HA 4.340 4.340 4.303 0.037
RESID 8 (K): CA 56.600 56.600 56.624 -0.024
RESID 8 (K): CB 32.900 32.900 31.762 1.137
RESID 8 (K): H 8.260 8.260 8.470 -0.210
RESID 9 (I): N 136.600 136.600 124.092 12.508
RESID 9 (I): HA 4.140 4.140 4.013 0.127
RESID 9 (I): CA 61.300 61.300 62.480 -1.180
RESID 9 (I): CB 38.200 38.200 37.431 0.769
RESID 9 (I): H 8.150 8.150 7.959 0.191
RESID 10 (L): N 125.700 125.700 121.648 4.052
RESID 10 (L): HA 4.420 4.420 4.481 -0.061
RESID 10 (L): CA 55.200 55.200 55.899 -0.699
RESID 10 (L): CB 42.300 42.300 41.153 1.147
RESID 10 (L): H 8.230 8.230 8.617 -0.387
RESID 11 (E): N 120.600 120.600 113.699 6.901
RESID 11 (E): HA 4.470 4.470 4.488 -0.018
RESID 11 (E): CA 55.500 55.500 56.399 -0.899
RESID 11 (E): CB 28.900 28.900 28.769 0.131
RESID 11 (E): H 8.250 8.250 8.106 0.144
RESID 12 (Q): N 121.600 121.600 116.736 4.864
RESID 12 (Q): HA 4.350 4.350 4.842 -0.492
RESID 12 (Q): CA 56.600 56.600 55.342 1.258
RESID 12 (Q): CB 29.200 29.200 29.610 -0.410
RESID 12 (Q): H 8.460 8.460 7.764 0.696
RESID 13 (G): N 110.700 110.700 108.423 2.277
RESID 13 (G): CA 45.700 45.700 45.595 0.105
RESID 13 (G): H 8.660 8.660 8.396 0.264
RESID 14 (E): N 118.900 118.900 116.976 1.924
RESID 14 (E): HA 4.530 4.530 4.293 0.237
RESID 14 (E): CA 55.600 55.600 56.505 -0.905
RESID 14 (E): CB 29.700 29.700 29.653 0.047
RESID 14 (E): H 8.230 8.230 7.312 0.918
RESID 15 (D): N 118.400 118.400 118.600 -0.200
RESID 15 (D): HA 4.990 4.990 4.974 0.016
RESID 15 (D): CA 53.500 53.500 55.411 -1.911
RESID 15 (D): CB 39.700 39.700 44.777 -5.077
RESID 15 (D): H 8.330 8.330 7.804 0.526
RESID 16 (C): HA 4.340 4.340 4.653 -0.313
RESID 16 (C): H 8.510 8.510 7.615 0.895
RESID 17 (D): N 116.700 116.700 120.417 -3.717
RESID 17 (D): HA 4.740 4.740 4.229 0.511
RESID 17 (D): CA 53.100 53.100 55.777 -2.677
RESID 17 (D): CB 38.600 38.600 39.365 -0.765
RESID 17 (D): H 8.180 8.180 8.858 -0.678
RESID 18 (C): HA 4.730 4.730 4.017 0.713
RESID 18 (C): CB 41.900 41.900 26.577 15.323
RESID 19 (G): H 8.220 8.220 8.441 -0.221
RESID 20 (S): HA 4.920 4.920 4.406 0.514
RESID 20 (S): CA 55.700 55.700 57.728 -2.028
RESID 20 (S): CB 63.500 63.500 63.016 0.485
RESID 20 (S): H 7.830 7.830 8.564 -0.734
RESID 21 (P): HA 4.240 4.240 4.170 0.070
RESID 21 (P): CA 63.400 63.400 64.888 -1.488
RESID 21 (P): CB 31.800 31.800 31.422 0.378
RESID 22 (A): N 119.900 119.900 117.045 2.855
RESID 22 (A): HA 4.220 4.220 4.057 0.163
RESID 22 (A): CA 54.200 54.200 53.889 0.311
RESID 22 (A): CB 18.500 18.500 18.710 -0.210
RESID 22 (A): H 8.180 8.180 8.293 -0.113
RESID 23 (N): N 116.300 116.300 113.540 2.760
RESID 23 (N): HA 4.670 4.670 4.949 -0.279
RESID 23 (N): CA 53.200 53.200 52.541 0.659
RESID 23 (N): CB 39.300 39.300 40.354 -1.054
RESID 23 (N): H 7.960 7.960 8.165 -0.205
RESID 24 (C): HA 4.720 4.720 4.281 0.439
RESID 24 (C): H 8.510 8.510 7.371 1.139
RESID 25 (Q): HA 4.460 4.460 4.007 0.453
RESID 25 (Q): H 8.320 8.320 8.511 -0.191
RESID 26 (D): HA 4.740 4.740 4.674 0.066
RESID 26 (D): H 8.580 8.580 8.247 0.333
RESID 27 (R): HA 4.680 4.680 4.276 0.404
RESID 27 (R): CA 54.700 54.700 56.494 -1.794
RESID 27 (R): H 8.550 8.550 8.233 0.317
RESID 28 (C): HA 4.120 4.120 4.721 -0.601
RESID 28 (C): CA 54.400 54.400 58.905 -4.505
RESID 28 (C): CB 19.000 19.000 25.844 -6.844
RESID 28 (C): H 8.910 8.910 8.608 0.302
RESID 29 (C): N 113.300 113.300 119.286 -5.986
RESID 29 (C): HA 5.010 5.010 4.508 0.502
RESID 29 (C): CA 54.300 54.300 58.088 -3.788
RESID 29 (C): H 7.730 7.730 7.880 -0.150
RESID 30 (N): HA 4.730 4.730 4.852 -0.122
RESID 30 (N): CB 38.700 38.700 39.952 -1.252
RESID 30 (N): H 8.870 8.870 8.196 0.674
RESID 31 (A): N 129.400 129.400 126.795 2.605
RESID 31 (A): HA 4.120 4.120 4.237 -0.117
RESID 31 (A): CA 54.400 54.400 54.196 0.204
RESID 31 (A): CB 19.000 19.000 18.765 0.235
RESID 31 (A): H 8.890 8.890 8.447 0.443
RESID 32 (A): N 116.400 116.400 119.159 -2.759
RESID 32 (A): HA 4.340 4.340 4.262 0.078
RESID 32 (A): CA 53.800 53.800 53.276 0.524
RESID 32 (A): CB 19.100 19.100 19.266 -0.166
RESID 32 (A): H 8.250 8.250 8.028 0.222
RESID 33 (T): N 104.300 104.300 110.556 -6.256
RESID 33 (T): HA 4.430 4.430 4.404 0.026
RESID 33 (T): CA 60.500 60.500 61.472 -0.972
RESID 33 (T): CB 70.600 70.600 69.684 0.916
RESID 33 (T): H 7.320 7.320 8.231 -0.911
RESID 34 (C): N 123.400 123.400 120.213 3.187
RESID 34 (C): HA 4.170 4.170 4.269 -0.099
RESID 34 (C): CA 56.500 56.500 59.851 -3.351
RESID 34 (C): H 8.710 8.710 7.967 0.743
RESID 35 (K): N 116.900 116.900 117.035 -0.135
RESID 35 (K): HA 4.960 4.960 4.527 0.433
RESID 35 (K): CA 53.900 53.900 54.883 -0.983
RESID 35 (K): CB 35.900 35.900 34.721 1.179
RESID 35 (K): H 7.450 7.450 7.549 -0.099
RESID 36 (L): N 119.300 119.300 117.989 1.311
RESID 36 (L): HA 4.800 4.800 4.466 0.334
RESID 36 (L): CB 42.400 42.400 41.997 0.403
RESID 36 (L): H 8.290 8.290 8.559 -0.269
RESID 37 (T): HA 4.340 4.340 4.714 -0.374
RESID 37 (T): CA 60.200 60.200 58.792 1.408
RESID 37 (T): CB 67.700 67.700 68.835 -1.135
RESID 37 (T): H 8.380 8.380 7.916 0.464
RESID 38 (P): HA 4.380 4.380 4.128 0.252
RESID 38 (P): CA 64.800 64.800 64.360 0.440
RESID 38 (P): CB 31.500 31.500 31.651 -0.151
RESID 39 (G): N 113.300 113.300 113.646 -0.346
RESID 39 (G): CA 45.100 45.100 44.792 0.308
RESID 39 (G): H 8.830 8.830 8.298 0.532
RESID 40 (S): N 116.700 116.700 118.089 -1.389
RESID 40 (S): HA 4.610 4.610 4.394 0.216
RESID 40 (S): CA 58.800 58.800 58.752 0.048
RESID 40 (S): CB 63.800 63.800 63.025 0.775
RESID 40 (S): H 8.280 8.280 7.805 0.475
RESID 41 (Q): N 120.600 120.600 125.039 -4.439
RESID 41 (Q): HA 4.110 4.110 4.053 0.057
RESID 41 (Q): CA 55.200 55.200 57.212 -2.012
RESID 41 (Q): CB 31.100 31.100 29.388 1.712
RESID 41 (Q): H 9.190 9.190 7.833 1.357
RESID 42 (C): N 113.200 113.200 112.996 0.204
RESID 42 (C): HA 4.630 4.630 4.505 0.125
RESID 42 (C): CA 53.700 53.700 56.329 -2.629
RESID 42 (C): CB 45.500 45.500 29.680 15.820
RESID 42 (C): H 7.710 7.710 7.376 0.334
RESID 43 (N): N 114.200 114.200 119.265 -5.065
RESID 43 (N): HA 4.940 4.940 4.942 -0.002
RESID 43 (N): CA 53.000 53.000 54.090 -1.091
RESID 43 (N): CB 39.300 39.300 41.947 -2.647
RESID 43 (N): H 8.870 8.870 8.789 0.081
RESID 44 (Y): N 118.400 118.400 118.640 -0.240
RESID 44 (Y): HA 4.850 4.850 4.590 0.260
RESID 44 (Y): CA 55.300 55.300 58.482 -3.182
RESID 44 (Y): CB 40.700 40.700 39.473 1.227
RESID 44 (Y): H 7.840 7.840 7.821 0.019
RESID 45 (G): N 110.600 110.600 112.426 -1.826
RESID 45 (G): CA 44.000 44.000 45.136 -1.136
RESID 45 (G): H 7.960 7.960 7.654 0.306
RESID 46 (E): N 120.700 120.700 120.512 0.188
RESID 46 (E): HA 4.280 4.280 3.999 0.281
RESID 46 (E): CA 58.500 58.500 59.831 -1.331
RESID 46 (E): CB 29.300 29.300 29.717 -0.417
RESID 46 (E): H 9.160 9.160 8.807 0.353
RESID 47 (C): N 112.400 112.400 117.066 -4.666
RESID 47 (C): HA 4.850 4.850 4.386 0.464
RESID 47 (C): CA 57.100 57.100 60.561 -3.461
RESID 47 (C): CB 41.200 41.200 26.106 15.094
RESID 47 (C): H 8.510 8.510 7.637 0.873
RESID 48 (C): N 123.200 123.200 121.748 1.452
RESID 48 (C): HA 5.160 5.160 4.325 0.835
RESID 48 (C): CA 54.700 54.700 60.173 -5.473
RESID 48 (C): CB 45.700 45.700 26.399 19.301
RESID 48 (C): H 7.810 7.810 8.093 -0.283
RESID 49 (D): N 127.400 127.400 128.588 -1.188
RESID 49 (D): HA 4.890 4.890 4.955 -0.065
RESID 49 (D): CA 53.500 53.500 53.859 -0.359
RESID 49 (D): CB 42.400 42.400 43.662 -1.262
RESID 49 (D): H 9.670 9.670 8.210 1.460
RESID 50 (Q): N 127.000 127.000 120.850 6.150
RESID 50 (Q): HA 3.940 3.940 3.822 0.118
RESID 50 (Q): CA 56.800 56.800 59.373 -2.573
RESID 50 (Q): CB 26.500 26.500 27.879 -1.379
RESID 50 (Q): H 9.450 9.450 8.892 0.558
RESID 51 (C): N 106.100 106.100 117.739 -11.639
RESID 51 (C): HA 4.760 4.760 4.650 0.110
RESID 51 (C): CB 43.200 43.200 27.913 15.287
RESID 51 (C): H 8.700 8.700 8.139 0.561
RESID 52 (R): N 121.000 121.000 118.860 2.140
RESID 52 (R): HA 4.690 4.690 4.452 0.238
RESID 52 (R): CA 55.400 55.400 55.550 -0.150
RESID 52 (R): CB 33.100 33.100 34.415 -1.315
RESID 52 (R): H 7.960 7.960 7.806 0.154
RESID 53 (F): N 120.300 120.300 121.879 -1.579
RESID 53 (F): HA 5.050 5.050 4.589 0.461
RESID 53 (F): CA 56.100 56.100 57.699 -1.599
RESID 53 (F): CB 38.200 38.200 39.004 -0.804
RESID 53 (F): H 8.400 8.400 8.459 -0.059
RESID 54 (K): N 123.300 123.300 125.848 -2.548
RESID 54 (K): HA 4.250 4.250 4.074 0.176
RESID 54 (K): CA 57.500 57.500 56.855 0.645
RESID 54 (K): CB 34.300 34.300 31.976 2.324
RESID 54 (K): H 8.540 8.540 8.849 -0.309
RESID 55 (K): N 119.400 119.400 124.622 -5.222
RESID 55 (K): HA 4.110 4.110 3.981 0.129
RESID 55 (K): CA 56.500 56.500 57.160 -0.660
RESID 55 (K): CB 33.400 33.400 33.199 0.201
RESID 55 (K): H 8.440 8.440 8.015 0.425
RESID 56 (A): N 126.700 126.700 127.040 -0.340
RESID 56 (A): HA 3.920 3.920 4.074 -0.154
RESID 56 (A): CA 52.900 52.900 53.576 -0.676
RESID 56 (A): CB 18.100 18.100 18.175 -0.075
RESID 56 (A): H 8.930 8.930 8.515 0.415
RESID 57 (G): N 109.300 109.300 111.389 -2.089
RESID 57 (G): CA 45.100 45.100 44.815 0.285
RESID 57 (G): H 8.460 8.460 8.472 -0.012
RESID 58 (T): N 117.200 117.200 120.229 -3.029
RESID 58 (T): HA 4.260 4.260 4.375 -0.115
RESID 58 (T): CA 63.300 63.300 63.585 -0.285
RESID 58 (T): CB 69.600 69.600 69.102 0.498
RESID 58 (T): H 7.660 7.660 7.786 -0.126
RESID 59 (V): N 130.400 130.400 128.030 2.370
RESID 59 (V): HA 3.900 3.900 3.735 0.165
RESID 59 (V): CA 64.400 64.400 63.577 0.823
RESID 59 (V): CB 31.900 31.900 32.162 -0.262
RESID 59 (V): H 9.190 9.190 8.617 0.573
RESID 60 (C): N 121.800 121.800 126.739 -4.939
RESID 60 (C): HA 5.050 5.050 4.611 0.439
RESID 60 (C): CA 54.400 54.400 58.358 -3.958
RESID 60 (C): CB 43.000 43.000 27.070 15.930
RESID 60 (C): H 9.130 9.130 8.321 0.809
RESID 61 (R): N 124.100 124.100 118.040 6.060
RESID 61 (R): HA 4.360 4.360 4.714 -0.354
RESID 61 (R): CA 56.800 56.800 55.119 1.681
RESID 61 (R): CB 32.800 32.800 33.716 -0.916
RESID 61 (R): H 7.580 7.580 7.392 0.188
RESID 62 (I): N 126.200 126.200 116.655 9.545
RESID 62 (I): HA 4.090 4.090 4.522 -0.432
RESID 62 (I): CA 60.300 60.300 61.010 -0.710
RESID 62 (I): CB 38.700 38.700 40.862 -2.162
RESID 62 (I): H 8.490 8.490 8.411 0.079
RESID 63 (A): N 129.400 129.400 132.159 -2.759
RESID 63 (A): HA 4.310 4.310 4.330 -0.020
RESID 63 (A): CA 51.900 51.900 54.507 -2.607
RESID 63 (A): CB 20.600 20.600 19.462 1.138
RESID 63 (A): H 8.100 8.100 8.798 -0.698
RESID 64 (R): N 120.500 120.500 121.223 -0.723
RESID 64 (R): HA 4.290 4.290 4.482 -0.192
RESID 64 (R): CA 56.200 56.200 56.008 0.192
RESID 64 (R): CB 30.500 30.500 30.450 0.050
RESID 64 (R): H 8.140 8.140 8.788 -0.648
RESID 65 (G): N 110.500 110.500 113.155 -2.655
RESID 65 (G): CA 45.100 45.100 44.611 0.488
RESID 65 (G): H 8.040 8.040 8.368 -0.328
RESID 66 (D): N 120.700 120.700 119.144 1.556
RESID 66 (D): HA 4.610 4.610 4.496 0.114
RESID 66 (D): CA 53.300 53.300 53.624 -0.325
RESID 66 (D): CB 37.600 37.600 40.086 -2.486
RESID 66 (D): H 8.380 8.380 7.198 1.182
RESID 67 (W): N 120.100 120.100 123.137 -3.037
RESID 67 (W): HA 4.760 4.760 5.025 -0.265
RESID 67 (W): CA 57.200 57.200 57.950 -0.750
RESID 67 (W): CB 29.100 29.100 29.438 -0.338
RESID 67 (W): H 7.950 7.950 7.806 0.144
RESID 68 (N): N 118.400 118.400 118.181 0.219
RESID 68 (N): HA 4.790 4.790 4.937 -0.147
RESID 68 (N): CA 52.800 52.800 53.865 -1.065
RESID 68 (N): CB 39.300 39.300 40.017 -0.717
RESID 68 (N): H 8.180 8.180 8.656 -0.476
RESID 69 (D): N 118.500 118.500 118.555 -0.055
RESID 69 (D): HA 4.620 4.620 4.382 0.238
RESID 69 (D): CA 53.200 53.200 56.312 -3.111
RESID 69 (D): CB 38.000 38.000 41.177 -3.177
RESID 69 (D): H 8.130 8.130 8.518 -0.388
RESID 70 (D): N 120.500 120.500 121.046 -0.546
RESID 70 (D): HA 5.100 5.100 4.921 0.179
RESID 70 (D): CA 52.500 52.500 53.436 -0.936
RESID 70 (D): CB 42.600 42.600 42.283 0.317
RESID 70 (D): H 8.140 8.140 8.092 0.048
RESID 71 (Y): N 118.900 118.900 124.082 -5.182
RESID 71 (Y): HA 5.210 5.210 4.882 0.328
RESID 71 (Y): CA 56.300 56.300 57.059 -0.759
RESID 71 (Y): CB 42.200 42.200 42.600 -0.400
RESID 71 (Y): H 8.450 8.450 8.186 0.264
RESID 72 (C): N 119.800 119.800 121.984 -2.184
RESID 72 (C): HA 4.900 4.900 4.457 0.443
RESID 72 (C): CA 53.400 53.400 59.013 -5.613
RESID 72 (C): CB 37.200 37.200 29.184 8.016
RESID 72 (C): H 9.330 9.330 8.538 0.792
RESID 73 (T): N 112.700 112.700 115.772 -3.072
RESID 73 (T): HA 4.430 4.430 4.396 0.034
RESID 73 (T): CA 62.300 62.300 61.198 1.102
RESID 73 (T): CB 71.300 71.300 69.118 2.182
RESID 73 (T): H 9.980 9.980 8.720 1.260
RESID 74 (G): N 111.500 111.500 111.351 0.149
RESID 74 (G): CA 45.300 45.300 46.700 -1.401
RESID 74 (G): H 8.580 8.580 7.934 0.646
RESID 75 (K): N 115.900 115.900 117.195 -1.295
RESID 75 (K): HA 4.140 4.140 4.636 -0.496
RESID 75 (K): CA 54.800 54.800 55.878 -1.078
RESID 75 (K): CB 34.200 34.200 34.350 -0.150
RESID 75 (K): H 7.900 7.900 7.576 0.324
RESID 76 (S): N 111.000 111.000 112.458 -1.458
RESID 76 (S): HA 4.160 4.160 3.844 0.316
RESID 76 (S): CA 61.400 61.400 56.533 4.867
RESID 76 (S): CB 64.300 64.300 65.922 -1.622
RESID 76 (S): H 6.520 6.520 7.173 -0.653
RESID 77 (S): N 117.100 117.100 116.059 1.041
RESID 77 (S): HA 4.220 4.220 4.412 -0.192
RESID 77 (S): CA 59.800 59.800 59.303 0.497
RESID 77 (S): CB 64.400 64.400 63.808 0.592
RESID 77 (S): H 9.030 9.030 8.357 0.673
RESID 78 (D): N 122.100 122.100 121.033 1.067
RESID 78 (D): HA 4.930 4.930 4.730 0.200
RESID 78 (D): CA 52.400 52.400 54.107 -1.707
RESID 78 (D): CB 40.800 40.800 44.070 -3.270
RESID 78 (D): H 8.340 8.340 7.635 0.705
RESID 79 (C): N 122.200 122.200 122.926 -0.726
RESID 79 (C): HA 5.320 5.320 4.718 0.602
RESID 79 (C): CA 52.000 52.000 54.887 -2.887
RESID 79 (C): CB 39.300 39.300 27.135 12.165
RESID 79 (C): H 8.960 8.960 8.443 0.517
RESID 80 (P): HA 4.410 4.410 4.081 0.329
RESID 80 (P): CA 63.500 63.500 62.803 0.697
RESID 80 (P): CB 32.400 32.400 33.042 -0.642
RESID 81 (W): N 120.500 120.500 121.732 -1.232
RESID 81 (W): HA 4.550 4.550 4.282 0.268
RESID 81 (W): CA 56.400 56.400 57.572 -1.172
RESID 81 (W): CB 29.500 29.500 28.763 0.737
RESID 81 (W): H 8.400 8.400 7.606 0.794
RESID 82 (N): N 120.400 120.400 112.311 8.089
RESID 82 (N): HA 4.750 4.750 4.440 0.310
RESID 82 (N): CA 53.100 53.100 54.510 -1.410
RESID 82 (N): CB 39.000 39.000 36.910 2.090
RESID 82 (N): H 8.040 8.040 8.601 -0.561
N HA C CA CB H
RESID 3 (P): ----- 0.068 ----- 0.326 -0.607 -----
RESID 4 (V): -3.563 0.027 ----- -0.030 0.851 -0.052
RESID 5 (C): -7.374 0.199 ----- -4.715 ----- -0.024
RESID 6 (G): -3.460 ----- ----- 1.639 ----- 0.103
RESID 7 (N): 3.397 0.417 ----- -0.799 -0.511 0.070
RESID 8 (K): -3.239 0.037 ----- -0.024 1.137 -0.210
RESID 9 (I): 12.508 0.127 ----- -1.180 0.769 0.191
RESID 10 (L): 4.052 -0.061 ----- -0.699 1.147 -0.387
RESID 11 (E): 6.901 -0.018 ----- -0.899 0.131 0.144
RESID 12 (Q): 4.864 -0.492 ----- 1.258 -0.410 0.696
RESID 13 (G): 2.277 ----- ----- 0.105 ----- 0.264
RESID 14 (E): 1.924 0.237 ----- -0.905 0.047 0.918
RESID 15 (D): -0.200 0.016 ----- -1.911 -5.077 0.526
RESID 16 (C): ----- -0.313 ----- ----- ----- 0.895
RESID 17 (D): -3.717 0.511 ----- -2.677 -0.765 -0.678
RESID 18 (C): ----- 0.713 ----- ----- 15.323 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.221
RESID 20 (S): ----- 0.514 ----- -2.028 0.485 -0.734
RESID 21 (P): ----- 0.070 ----- -1.488 0.378 -----
RESID 22 (A): 2.855 0.163 ----- 0.311 -0.210 -0.113
RESID 23 (N): 2.760 -0.279 ----- 0.659 -1.054 -0.205
RESID 24 (C): ----- 0.439 ----- ----- ----- 1.139
RESID 25 (Q): ----- 0.453 ----- ----- ----- -0.191
RESID 26 (D): ----- 0.066 ----- ----- ----- 0.333
RESID 27 (R): ----- 0.404 ----- -1.794 ----- 0.317
RESID 28 (C): ----- -0.601 ----- -4.505 -6.844 0.302
RESID 29 (C): -5.986 0.502 ----- -3.788 ----- -0.150
RESID 30 (N): ----- -0.122 ----- ----- -1.252 0.674
RESID 31 (A): 2.605 -0.117 ----- 0.204 0.235 0.443
RESID 32 (A): -2.759 0.078 ----- 0.524 -0.166 0.222
RESID 33 (T): -6.256 0.026 ----- -0.972 0.916 -0.911
RESID 34 (C): 3.187 -0.099 ----- -3.351 ----- 0.743
RESID 35 (K): -0.135 0.433 ----- -0.983 1.179 -0.099
RESID 36 (L): 1.311 0.334 ----- ----- 0.403 -0.269
RESID 37 (T): ----- -0.374 ----- 1.408 -1.135 0.464
RESID 38 (P): ----- 0.252 ----- 0.440 -0.151 -----
RESID 39 (G): -0.346 ----- ----- 0.308 ----- 0.532
RESID 40 (S): -1.389 0.216 ----- 0.048 0.775 0.475
RESID 41 (Q): -4.439 0.057 ----- -2.012 1.712 1.357
RESID 42 (C): 0.204 0.125 ----- -2.629 15.820 0.334
RESID 43 (N): -5.065 -0.002 ----- -1.091 -2.647 0.081
RESID 44 (Y): -0.240 0.260 ----- -3.182 1.227 0.019
RESID 45 (G): -1.826 ----- ----- -1.136 ----- 0.306
RESID 46 (E): 0.188 0.281 ----- -1.331 -0.417 0.353
RESID 47 (C): -4.666 0.464 ----- -3.461 15.094 0.873
RESID 48 (C): 1.452 0.835 ----- -5.473 19.301 -0.283
RESID 49 (D): -1.188 -0.065 ----- -0.359 -1.262 1.460
RESID 50 (Q): 6.150 0.118 ----- -2.573 -1.379 0.558
RESID 51 (C): -11.639 0.110 ----- ----- 15.287 0.561
RESID 52 (R): 2.140 0.238 ----- -0.150 -1.315 0.154
RESID 53 (F): -1.579 0.461 ----- -1.599 -0.804 -0.059
RESID 54 (K): -2.548 0.176 ----- 0.645 2.324 -0.309
RESID 55 (K): -5.222 0.129 ----- -0.660 0.201 0.425
RESID 56 (A): -0.340 -0.154 ----- -0.676 -0.075 0.415
RESID 57 (G): -2.089 ----- ----- 0.285 ----- -0.012
RESID 58 (T): -3.029 -0.115 ----- -0.285 0.498 -0.126
RESID 59 (V): 2.370 0.165 ----- 0.823 -0.262 0.573
RESID 60 (C): -4.939 0.439 ----- -3.958 15.930 0.809
RESID 61 (R): 6.060 -0.354 ----- 1.681 -0.916 0.188
RESID 62 (I): 9.545 -0.432 ----- -0.710 -2.162 0.079
RESID 63 (A): -2.759 -0.020 ----- -2.607 1.138 -0.698
RESID 64 (R): -0.723 -0.192 ----- 0.192 0.050 -0.648
RESID 65 (G): -2.655 ----- ----- 0.488 ----- -0.328
RESID 66 (D): 1.556 0.114 ----- -0.325 -2.486 1.182
RESID 67 (W): -3.037 -0.265 ----- -0.750 -0.338 0.144
RESID 68 (N): 0.219 -0.147 ----- -1.065 -0.717 -0.476
RESID 69 (D): -0.055 0.238 ----- -3.111 -3.177 -0.388
RESID 70 (D): -0.546 0.179 ----- -0.936 0.317 0.048
RESID 71 (Y): -5.182 0.328 ----- -0.759 -0.400 0.264
RESID 72 (C): -2.184 0.443 ----- -5.613 8.016 0.792
RESID 73 (T): -3.072 0.034 ----- 1.102 2.182 1.260
RESID 74 (G): 0.149 ----- ----- -1.401 ----- 0.646
RESID 75 (K): -1.295 -0.496 ----- -1.078 -0.150 0.324
RESID 76 (S): -1.458 0.316 ----- 4.867 -1.622 -0.653
RESID 77 (S): 1.041 -0.192 ----- 0.497 0.592 0.673
RESID 78 (D): 1.067 0.200 ----- -1.707 -3.270 0.705
RESID 79 (C): -0.726 0.602 ----- -2.887 12.165 0.517
RESID 80 (P): ----- 0.329 ----- 0.697 -0.642 -----
RESID 81 (W): -1.232 0.268 ----- -1.172 0.737 0.794
RESID 82 (N): 8.089 0.310 ----- -1.410 2.090 -0.561
DATA CS_STAT_INFO N RMS: 4.092 ppm Count: 65 Average Difference: 0.358 +/- 4.108 ppm
DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 89 Average Difference: -0.152 +/- 0.303 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 2.023 ppm Count: 72 Average Difference: 0.977 +/- 1.784 ppm
DATA CS_STAT_INFO CB RMS: 5.468 ppm Count: 65 Average Difference: -1.459 +/- 5.311 ppm
DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 75 Average Difference: -0.221 +/- 0.523 ppm
############################################################################
For conformer 24:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.640 0.180
RESID 2 (P): CA 61.900 61.900 62.128 -0.228
RESID 2 (P): CB 30.700 30.700 31.686 -0.986
RESID 3 (P): HA 4.540 4.540 4.442 0.098
RESID 3 (P): CA 62.900 62.900 62.366 0.534
RESID 3 (P): CB 32.100 32.100 32.249 -0.149
RESID 4 (V): N 121.900 121.900 126.107 -4.207
RESID 4 (V): HA 4.200 4.200 4.128 0.072
RESID 4 (V): CA 62.300 62.300 62.220 0.080
RESID 4 (V): CB 32.800 32.800 31.452 1.348
RESID 4 (V): H 8.330 8.330 8.428 -0.098
RESID 5 (C): N 120.900 120.900 127.623 -6.723
RESID 5 (C): HA 4.700 4.700 4.460 0.240
RESID 5 (C): CA 53.600 53.600 58.207 -4.607
RESID 5 (C): H 8.500 8.500 8.583 -0.083
RESID 6 (G): N 110.200 110.200 113.255 -3.055
RESID 6 (G): CA 46.300 46.300 44.695 1.605
RESID 6 (G): H 8.490 8.490 8.394 0.096
RESID 7 (N): N 120.100 120.100 117.111 2.989
RESID 7 (N): HA 4.730 4.730 4.377 0.353
RESID 7 (N): CA 53.200 53.200 54.105 -0.904
RESID 7 (N): CB 38.700 38.700 39.245 -0.545
RESID 7 (N): H 8.320 8.320 8.254 0.066
RESID 8 (K): N 121.300 121.300 124.232 -2.932
RESID 8 (K): HA 4.340 4.340 4.170 0.171
RESID 8 (K): CA 56.600 56.600 56.476 0.124
RESID 8 (K): CB 32.900 32.900 31.385 1.515
RESID 8 (K): H 8.260 8.260 8.499 -0.239
RESID 9 (I): N 136.600 136.600 123.658 12.942
RESID 9 (I): HA 4.140 4.140 3.935 0.205
RESID 9 (I): CA 61.300 61.300 62.405 -1.105
RESID 9 (I): CB 38.200 38.200 37.639 0.561
RESID 9 (I): H 8.150 8.150 7.835 0.315
RESID 10 (L): N 125.700 125.700 120.771 4.929
RESID 10 (L): HA 4.420 4.420 4.466 -0.046
RESID 10 (L): CA 55.200 55.200 55.438 -0.238
RESID 10 (L): CB 42.300 42.300 41.003 1.297
RESID 10 (L): H 8.230 8.230 8.419 -0.189
RESID 11 (E): N 120.600 120.600 114.690 5.910
RESID 11 (E): HA 4.470 4.470 4.130 0.340
RESID 11 (E): CA 55.500 55.500 56.345 -0.845
RESID 11 (E): CB 28.900 28.900 29.125 -0.225
RESID 11 (E): H 8.250 8.250 8.018 0.232
RESID 12 (Q): N 121.600 121.600 116.728 4.872
RESID 12 (Q): HA 4.350 4.350 4.811 -0.461
RESID 12 (Q): CA 56.600 56.600 55.155 1.445
RESID 12 (Q): CB 29.200 29.200 29.264 -0.064
RESID 12 (Q): H 8.460 8.460 7.841 0.619
RESID 13 (G): N 110.700 110.700 111.588 -0.888
RESID 13 (G): CA 45.700 45.700 47.438 -1.738
RESID 13 (G): H 8.660 8.660 8.700 -0.040
RESID 14 (E): N 118.900 118.900 114.981 3.919
RESID 14 (E): HA 4.530 4.530 4.476 0.054
RESID 14 (E): CA 55.600 55.600 56.087 -0.487
RESID 14 (E): CB 29.700 29.700 29.800 -0.100
RESID 14 (E): H 8.230 8.230 8.328 -0.098
RESID 15 (D): N 118.400 118.400 121.188 -2.788
RESID 15 (D): HA 4.990 4.990 4.576 0.414
RESID 15 (D): CA 53.500 53.500 54.786 -1.286
RESID 15 (D): CB 39.700 39.700 42.194 -2.494
RESID 15 (D): H 8.330 8.330 8.194 0.136
RESID 16 (C): HA 4.340 4.340 4.460 -0.120
RESID 16 (C): H 8.510 8.510 7.546 0.964
RESID 17 (D): N 116.700 116.700 120.049 -3.349
RESID 17 (D): HA 4.740 4.740 4.223 0.517
RESID 17 (D): CA 53.100 53.100 55.825 -2.725
RESID 17 (D): CB 38.600 38.600 38.973 -0.373
RESID 17 (D): H 8.180 8.180 8.827 -0.647
RESID 18 (C): HA 4.730 4.730 4.006 0.724
RESID 18 (C): CB 41.900 41.900 26.767 15.133
RESID 19 (G): H 8.220 8.220 8.609 -0.389
RESID 20 (S): HA 4.920 4.920 4.414 0.506
RESID 20 (S): CA 55.700 55.700 56.791 -1.091
RESID 20 (S): CB 63.500 63.500 62.785 0.715
RESID 20 (S): H 7.830 7.830 8.522 -0.692
RESID 21 (P): HA 4.240 4.240 4.108 0.132
RESID 21 (P): CA 63.400 63.400 65.342 -1.942
RESID 21 (P): CB 31.800 31.800 31.006 0.794
RESID 22 (A): N 119.900 119.900 119.129 0.771
RESID 22 (A): HA 4.220 4.220 4.033 0.187
RESID 22 (A): CA 54.200 54.200 54.067 0.133
RESID 22 (A): CB 18.500 18.500 18.604 -0.104
RESID 22 (A): H 8.180 8.180 8.125 0.055
RESID 23 (N): N 116.300 116.300 112.607 3.693
RESID 23 (N): HA 4.670 4.670 4.907 -0.237
RESID 23 (N): CA 53.200 53.200 52.610 0.590
RESID 23 (N): CB 39.300 39.300 40.071 -0.771
RESID 23 (N): H 7.960 7.960 8.372 -0.412
RESID 24 (C): HA 4.720 4.720 4.242 0.478
RESID 24 (C): H 8.510 8.510 7.462 1.048
RESID 25 (Q): HA 4.460 4.460 3.928 0.532
RESID 25 (Q): H 8.320 8.320 8.714 -0.394
RESID 26 (D): HA 4.740 4.740 4.791 -0.051
RESID 26 (D): H 8.580 8.580 7.961 0.619
RESID 27 (R): HA 4.680 4.680 3.969 0.711
RESID 27 (R): CA 54.700 54.700 58.716 -4.016
RESID 27 (R): H 8.550 8.550 8.731 -0.181
RESID 28 (C): HA 4.120 4.120 4.899 -0.779
RESID 28 (C): CA 54.400 54.400 57.053 -2.653
RESID 28 (C): CB 19.000 19.000 26.791 -7.790
RESID 28 (C): H 8.910 8.910 8.188 0.722
RESID 29 (C): N 113.300 113.300 119.797 -6.497
RESID 29 (C): HA 5.010 5.010 4.623 0.387
RESID 29 (C): CA 54.300 54.300 58.337 -4.037
RESID 29 (C): H 7.730 7.730 8.146 -0.416
RESID 30 (N): HA 4.730 4.730 5.089 -0.359
RESID 30 (N): CB 38.700 38.700 41.459 -2.759
RESID 30 (N): H 8.870 8.870 8.497 0.373
RESID 31 (A): N 129.400 129.400 127.041 2.359
RESID 31 (A): HA 4.120 4.120 4.356 -0.236
RESID 31 (A): CA 54.400 54.400 53.792 0.608
RESID 31 (A): CB 19.000 19.000 18.985 0.015
RESID 31 (A): H 8.890 8.890 8.876 0.014
RESID 32 (A): N 116.400 116.400 121.076 -4.676
RESID 32 (A): HA 4.340 4.340 4.226 0.114
RESID 32 (A): CA 53.800 53.800 54.279 -0.479
RESID 32 (A): CB 19.100 19.100 19.327 -0.227
RESID 32 (A): H 8.250 8.250 7.476 0.774
RESID 33 (T): N 104.300 104.300 109.287 -4.987
RESID 33 (T): HA 4.430 4.430 4.297 0.133
RESID 33 (T): CA 60.500 60.500 61.108 -0.608
RESID 33 (T): CB 70.600 70.600 69.016 1.584
RESID 33 (T): H 7.320 7.320 7.930 -0.610
RESID 34 (C): N 123.400 123.400 119.173 4.227
RESID 34 (C): HA 4.170 4.170 4.258 -0.088
RESID 34 (C): CA 56.500 56.500 59.837 -3.337
RESID 34 (C): H 8.710 8.710 7.919 0.791
RESID 35 (K): N 116.900 116.900 117.152 -0.252
RESID 35 (K): HA 4.960 4.960 4.507 0.453
RESID 35 (K): CA 53.900 53.900 55.291 -1.391
RESID 35 (K): CB 35.900 35.900 36.138 -0.238
RESID 35 (K): H 7.450 7.450 7.635 -0.185
RESID 36 (L): N 119.300 119.300 118.865 0.435
RESID 36 (L): HA 4.800 4.800 4.292 0.508
RESID 36 (L): CB 42.400 42.400 41.774 0.626
RESID 36 (L): H 8.290 8.290 8.268 0.022
RESID 37 (T): HA 4.340 4.340 4.743 -0.403
RESID 37 (T): CA 60.200 60.200 58.659 1.541
RESID 37 (T): CB 67.700 67.700 68.811 -1.111
RESID 37 (T): H 8.380 8.380 8.237 0.143
RESID 38 (P): HA 4.380 4.380 4.100 0.280
RESID 38 (P): CA 64.800 64.800 64.301 0.499
RESID 38 (P): CB 31.500 31.500 31.743 -0.243
RESID 39 (G): N 113.300 113.300 111.710 1.590
RESID 39 (G): CA 45.100 45.100 44.786 0.314
RESID 39 (G): H 8.830 8.830 8.419 0.411
RESID 40 (S): N 116.700 116.700 117.624 -0.924
RESID 40 (S): HA 4.610 4.610 4.619 -0.009
RESID 40 (S): CA 58.800 58.800 58.005 0.795
RESID 40 (S): CB 63.800 63.800 63.938 -0.138
RESID 40 (S): H 8.280 8.280 7.845 0.435
RESID 41 (Q): N 120.600 120.600 124.949 -4.349
RESID 41 (Q): HA 4.110 4.110 3.985 0.125
RESID 41 (Q): CA 55.200 55.200 57.384 -2.184
RESID 41 (Q): CB 31.100 31.100 29.100 2.000
RESID 41 (Q): H 9.190 9.190 8.011 1.179
RESID 42 (C): N 113.200 113.200 115.470 -2.270
RESID 42 (C): HA 4.630 4.630 4.605 0.025
RESID 42 (C): CA 53.700 53.700 57.834 -4.134
RESID 42 (C): CB 45.500 45.500 29.993 15.507
RESID 42 (C): H 7.710 7.710 7.561 0.149
RESID 43 (N): N 114.200 114.200 121.252 -7.052
RESID 43 (N): HA 4.940 4.940 4.567 0.373
RESID 43 (N): CA 53.000 53.000 54.484 -1.484
RESID 43 (N): CB 39.300 39.300 39.184 0.116
RESID 43 (N): H 8.870 8.870 8.555 0.315
RESID 44 (Y): N 118.400 118.400 113.036 5.364
RESID 44 (Y): HA 4.850 4.850 4.693 0.157
RESID 44 (Y): CA 55.300 55.300 57.744 -2.444
RESID 44 (Y): CB 40.700 40.700 39.890 0.810
RESID 44 (Y): H 7.840 7.840 7.275 0.565
RESID 45 (G): N 110.600 110.600 108.459 2.141
RESID 45 (G): CA 44.000 44.000 45.081 -1.081
RESID 45 (G): H 7.960 7.960 8.146 -0.186
RESID 46 (E): N 120.700 120.700 120.227 0.473
RESID 46 (E): HA 4.280 4.280 4.169 0.111
RESID 46 (E): CA 58.500 58.500 58.645 -0.145
RESID 46 (E): CB 29.300 29.300 29.915 -0.615
RESID 46 (E): H 9.160 9.160 8.692 0.468
RESID 47 (C): N 112.400 112.400 118.544 -6.144
RESID 47 (C): HA 4.850 4.850 4.624 0.226
RESID 47 (C): CA 57.100 57.100 58.023 -0.923
RESID 47 (C): CB 41.200 41.200 25.990 15.210
RESID 47 (C): H 8.510 8.510 7.497 1.013
RESID 48 (C): N 123.200 123.200 120.321 2.879
RESID 48 (C): HA 5.160 5.160 5.113 0.047
RESID 48 (C): CA 54.700 54.700 58.146 -3.446
RESID 48 (C): CB 45.700 45.700 27.932 17.768
RESID 48 (C): H 7.810 7.810 7.716 0.094
RESID 49 (D): N 127.400 127.400 123.786 3.614
RESID 49 (D): HA 4.890 4.890 4.948 -0.058
RESID 49 (D): CA 53.500 53.500 54.143 -0.643
RESID 49 (D): CB 42.400 42.400 44.761 -2.361
RESID 49 (D): H 9.670 9.670 8.784 0.886
RESID 50 (Q): N 127.000 127.000 123.740 3.260
RESID 50 (Q): HA 3.940 3.940 3.914 0.026
RESID 50 (Q): CA 56.800 56.800 56.890 -0.090
RESID 50 (Q): CB 26.500 26.500 27.572 -1.071
RESID 50 (Q): H 9.450 9.450 8.918 0.532
RESID 51 (C): N 106.100 106.100 111.513 -5.413
RESID 51 (C): HA 4.760 4.760 4.337 0.423
RESID 51 (C): CB 43.200 43.200 24.832 18.368
RESID 51 (C): H 8.700 8.700 8.491 0.209
RESID 52 (R): N 121.000 121.000 117.013 3.987
RESID 52 (R): HA 4.690 4.690 4.538 0.152
RESID 52 (R): CA 55.400 55.400 53.755 1.645
RESID 52 (R): CB 33.100 33.100 34.041 -0.941
RESID 52 (R): H 7.960 7.960 7.458 0.502
RESID 53 (F): N 120.300 120.300 121.320 -1.020
RESID 53 (F): HA 5.050 5.050 5.025 0.025
RESID 53 (F): CA 56.100 56.100 56.336 -0.236
RESID 53 (F): CB 38.200 38.200 38.883 -0.683
RESID 53 (F): H 8.400 8.400 8.370 0.030
RESID 54 (K): N 123.300 123.300 125.904 -2.604
RESID 54 (K): HA 4.250 4.250 4.119 0.131
RESID 54 (K): CA 57.500 57.500 55.966 1.534
RESID 54 (K): CB 34.300 34.300 31.502 2.798
RESID 54 (K): H 8.540 8.540 8.079 0.461
RESID 55 (K): N 119.400 119.400 124.365 -4.965
RESID 55 (K): HA 4.110 4.110 3.960 0.150
RESID 55 (K): CA 56.500 56.500 57.139 -0.639
RESID 55 (K): CB 33.400 33.400 33.027 0.373
RESID 55 (K): H 8.440 8.440 8.142 0.298
RESID 56 (A): N 126.700 126.700 127.938 -1.238
RESID 56 (A): HA 3.920 3.920 4.032 -0.112
RESID 56 (A): CA 52.900 52.900 53.702 -0.802
RESID 56 (A): CB 18.100 18.100 18.019 0.081
RESID 56 (A): H 8.930 8.930 8.601 0.329
RESID 57 (G): N 109.300 109.300 111.548 -2.248
RESID 57 (G): CA 45.100 45.100 44.876 0.224
RESID 57 (G): H 8.460 8.460 8.431 0.029
RESID 58 (T): N 117.200 117.200 119.943 -2.743
RESID 58 (T): HA 4.260 4.260 4.486 -0.226
RESID 58 (T): CA 63.300 63.300 62.606 0.694
RESID 58 (T): CB 69.600 69.600 68.501 1.099
RESID 58 (T): H 7.660 7.660 7.797 -0.137
RESID 59 (V): N 130.400 130.400 127.554 2.846
RESID 59 (V): HA 3.900 3.900 3.612 0.288
RESID 59 (V): CA 64.400 64.400 62.922 1.478
RESID 59 (V): CB 31.900 31.900 31.659 0.241
RESID 59 (V): H 9.190 9.190 8.811 0.379
RESID 60 (C): N 121.800 121.800 126.078 -4.278
RESID 60 (C): HA 5.050 5.050 4.602 0.448
RESID 60 (C): CA 54.400 54.400 58.061 -3.661
RESID 60 (C): CB 43.000 43.000 28.022 14.978
RESID 60 (C): H 9.130 9.130 8.404 0.726
RESID 61 (R): N 124.100 124.100 117.543 6.557
RESID 61 (R): HA 4.360 4.360 4.633 -0.273
RESID 61 (R): CA 56.800 56.800 55.650 1.150
RESID 61 (R): CB 32.800 32.800 34.564 -1.764
RESID 61 (R): H 7.580 7.580 7.355 0.225
RESID 62 (I): N 126.200 126.200 115.987 10.213
RESID 62 (I): HA 4.090 4.090 4.494 -0.404
RESID 62 (I): CA 60.300 60.300 60.970 -0.670
RESID 62 (I): CB 38.700 38.700 41.274 -2.574
RESID 62 (I): H 8.490 8.490 8.373 0.117
RESID 63 (A): N 129.400 129.400 132.298 -2.898
RESID 63 (A): HA 4.310 4.310 4.355 -0.045
RESID 63 (A): CA 51.900 51.900 54.519 -2.619
RESID 63 (A): CB 20.600 20.600 19.446 1.154
RESID 63 (A): H 8.100 8.100 8.604 -0.504
RESID 64 (R): N 120.500 120.500 121.125 -0.625
RESID 64 (R): HA 4.290 4.290 4.486 -0.196
RESID 64 (R): CA 56.200 56.200 56.031 0.169
RESID 64 (R): CB 30.500 30.500 30.518 -0.018
RESID 64 (R): H 8.140 8.140 8.826 -0.686
RESID 65 (G): N 110.500 110.500 112.801 -2.301
RESID 65 (G): CA 45.100 45.100 44.582 0.518
RESID 65 (G): H 8.040 8.040 8.355 -0.315
RESID 66 (D): N 120.700 120.700 119.368 1.332
RESID 66 (D): HA 4.610 4.610 4.528 0.082
RESID 66 (D): CA 53.300 53.300 53.574 -0.274
RESID 66 (D): CB 37.600 37.600 40.251 -2.651
RESID 66 (D): H 8.380 8.380 7.232 1.148
RESID 67 (W): N 120.100 120.100 123.295 -3.195
RESID 67 (W): HA 4.760 4.760 5.016 -0.256
RESID 67 (W): CA 57.200 57.200 57.940 -0.740
RESID 67 (W): CB 29.100 29.100 29.383 -0.283
RESID 67 (W): H 7.950 7.950 7.811 0.139
RESID 68 (N): N 118.400 118.400 117.454 0.946
RESID 68 (N): HA 4.790 4.790 4.957 -0.167
RESID 68 (N): CA 52.800 52.800 53.818 -1.018
RESID 68 (N): CB 39.300 39.300 40.416 -1.116
RESID 68 (N): H 8.180 8.180 8.651 -0.471
RESID 69 (D): N 118.500 118.500 118.963 -0.463
RESID 69 (D): HA 4.620 4.620 4.416 0.204
RESID 69 (D): CA 53.200 53.200 56.099 -2.898
RESID 69 (D): CB 38.000 38.000 41.247 -3.247
RESID 69 (D): H 8.130 8.130 8.656 -0.526
RESID 70 (D): N 120.500 120.500 121.049 -0.549
RESID 70 (D): HA 5.100 5.100 5.008 0.092
RESID 70 (D): CA 52.500 52.500 53.523 -1.023
RESID 70 (D): CB 42.600 42.600 41.993 0.607
RESID 70 (D): H 8.140 8.140 8.184 -0.044
RESID 71 (Y): N 118.900 118.900 124.144 -5.244
RESID 71 (Y): HA 5.210 5.210 4.864 0.346
RESID 71 (Y): CA 56.300 56.300 57.146 -0.846
RESID 71 (Y): CB 42.200 42.200 42.773 -0.573
RESID 71 (Y): H 8.450 8.450 8.186 0.264
RESID 72 (C): N 119.800 119.800 121.596 -1.796
RESID 72 (C): HA 4.900 4.900 4.476 0.424
RESID 72 (C): CA 53.400 53.400 59.088 -5.688
RESID 72 (C): CB 37.200 37.200 29.107 8.093
RESID 72 (C): H 9.330 9.330 8.399 0.931
RESID 73 (T): N 112.700 112.700 115.704 -3.004
RESID 73 (T): HA 4.430 4.430 4.387 0.043
RESID 73 (T): CA 62.300 62.300 61.292 1.008
RESID 73 (T): CB 71.300 71.300 69.279 2.021
RESID 73 (T): H 9.980 9.980 8.729 1.251
RESID 74 (G): N 111.500 111.500 111.313 0.187
RESID 74 (G): CA 45.300 45.300 46.635 -1.335
RESID 74 (G): H 8.580 8.580 7.936 0.644
RESID 75 (K): N 115.900 115.900 117.198 -1.298
RESID 75 (K): HA 4.140 4.140 4.608 -0.468
RESID 75 (K): CA 54.800 54.800 55.740 -0.940
RESID 75 (K): CB 34.200 34.200 34.125 0.075
RESID 75 (K): H 7.900 7.900 7.551 0.349
RESID 76 (S): N 111.000 111.000 111.490 -0.490
RESID 76 (S): HA 4.160 4.160 3.783 0.377
RESID 76 (S): CA 61.400 61.400 56.426 4.973
RESID 76 (S): CB 64.300 64.300 65.235 -0.935
RESID 76 (S): H 6.520 6.520 6.675 -0.155
RESID 77 (S): N 117.100 117.100 112.637 4.463
RESID 77 (S): HA 4.220 4.220 4.666 -0.446
RESID 77 (S): CA 59.800 59.800 58.459 1.341
RESID 77 (S): CB 64.400 64.400 63.659 0.741
RESID 77 (S): H 9.030 9.030 8.144 0.886
RESID 78 (D): N 122.100 122.100 118.530 3.570
RESID 78 (D): HA 4.930 4.930 4.748 0.182
RESID 78 (D): CA 52.400 52.400 52.666 -0.266
RESID 78 (D): CB 40.800 40.800 43.238 -2.438
RESID 78 (D): H 8.340 8.340 7.558 0.782
RESID 79 (C): N 122.200 122.200 121.162 1.038
RESID 79 (C): HA 5.320 5.320 4.739 0.581
RESID 79 (C): CA 52.000 52.000 55.658 -3.658
RESID 79 (C): CB 39.300 39.300 27.326 11.974
RESID 79 (C): H 8.960 8.960 8.484 0.476
RESID 80 (P): HA 4.410 4.410 4.105 0.305
RESID 80 (P): CA 63.500 63.500 62.804 0.696
RESID 80 (P): CB 32.400 32.400 32.769 -0.369
RESID 81 (W): N 120.500 120.500 122.140 -1.640
RESID 81 (W): HA 4.550 4.550 4.192 0.358
RESID 81 (W): CA 56.400 56.400 57.953 -1.553
RESID 81 (W): CB 29.500 29.500 28.762 0.739
RESID 81 (W): H 8.400 8.400 7.563 0.837
RESID 82 (N): N 120.400 120.400 113.624 6.776
RESID 82 (N): HA 4.750 4.750 4.539 0.211
RESID 82 (N): CA 53.100 53.100 53.353 -0.253
RESID 82 (N): CB 39.000 39.000 38.088 0.912
RESID 82 (N): H 8.040 8.040 8.455 -0.415
N HA C CA CB H
RESID 3 (P): ----- 0.098 ----- 0.534 -0.149 -----
RESID 4 (V): -4.207 0.072 ----- 0.080 1.348 -0.098
RESID 5 (C): -6.723 0.240 ----- -4.607 ----- -0.083
RESID 6 (G): -3.055 ----- ----- 1.605 ----- 0.096
RESID 7 (N): 2.989 0.353 ----- -0.904 -0.545 0.066
RESID 8 (K): -2.932 0.171 ----- 0.124 1.515 -0.239
RESID 9 (I): 12.942 0.205 ----- -1.105 0.561 0.315
RESID 10 (L): 4.929 -0.046 ----- -0.238 1.297 -0.189
RESID 11 (E): 5.910 0.340 ----- -0.845 -0.225 0.232
RESID 12 (Q): 4.872 -0.461 ----- 1.445 -0.064 0.619
RESID 13 (G): -0.888 ----- ----- -1.738 ----- -0.040
RESID 14 (E): 3.919 0.054 ----- -0.487 -0.100 -0.098
RESID 15 (D): -2.788 0.414 ----- -1.286 -2.494 0.136
RESID 16 (C): ----- -0.120 ----- ----- ----- 0.964
RESID 17 (D): -3.349 0.517 ----- -2.725 -0.373 -0.647
RESID 18 (C): ----- 0.724 ----- ----- 15.133 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.389
RESID 20 (S): ----- 0.506 ----- -1.091 0.715 -0.692
RESID 21 (P): ----- 0.132 ----- -1.942 0.794 -----
RESID 22 (A): 0.771 0.187 ----- 0.133 -0.104 0.055
RESID 23 (N): 3.693 -0.237 ----- 0.590 -0.771 -0.412
RESID 24 (C): ----- 0.478 ----- ----- ----- 1.048
RESID 25 (Q): ----- 0.532 ----- ----- ----- -0.394
RESID 26 (D): ----- -0.051 ----- ----- ----- 0.619
RESID 27 (R): ----- 0.711 ----- -4.016 ----- -0.181
RESID 28 (C): ----- -0.779 ----- -2.653 -7.790 0.722
RESID 29 (C): -6.497 0.387 ----- -4.037 ----- -0.416
RESID 30 (N): ----- -0.359 ----- ----- -2.759 0.373
RESID 31 (A): 2.359 -0.236 ----- 0.608 0.015 0.014
RESID 32 (A): -4.676 0.114 ----- -0.479 -0.227 0.774
RESID 33 (T): -4.987 0.133 ----- -0.608 1.584 -0.610
RESID 34 (C): 4.227 -0.088 ----- -3.337 ----- 0.791
RESID 35 (K): -0.252 0.453 ----- -1.391 -0.238 -0.185
RESID 36 (L): 0.435 0.508 ----- ----- 0.626 0.022
RESID 37 (T): ----- -0.403 ----- 1.541 -1.111 0.143
RESID 38 (P): ----- 0.280 ----- 0.499 -0.243 -----
RESID 39 (G): 1.590 ----- ----- 0.314 ----- 0.411
RESID 40 (S): -0.924 -0.009 ----- 0.795 -0.138 0.435
RESID 41 (Q): -4.349 0.125 ----- -2.184 2.000 1.179
RESID 42 (C): -2.270 0.025 ----- -4.134 15.507 0.149
RESID 43 (N): -7.052 0.373 ----- -1.484 0.116 0.315
RESID 44 (Y): 5.364 0.157 ----- -2.444 0.810 0.565
RESID 45 (G): 2.141 ----- ----- -1.081 ----- -0.186
RESID 46 (E): 0.473 0.111 ----- -0.145 -0.615 0.468
RESID 47 (C): -6.144 0.226 ----- -0.923 15.210 1.013
RESID 48 (C): 2.879 0.047 ----- -3.446 17.768 0.094
RESID 49 (D): 3.614 -0.058 ----- -0.643 -2.361 0.886
RESID 50 (Q): 3.260 0.026 ----- -0.090 -1.071 0.532
RESID 51 (C): -5.413 0.423 ----- ----- 18.368 0.209
RESID 52 (R): 3.987 0.152 ----- 1.645 -0.941 0.502
RESID 53 (F): -1.020 0.025 ----- -0.236 -0.683 0.030
RESID 54 (K): -2.604 0.131 ----- 1.534 2.798 0.461
RESID 55 (K): -4.965 0.150 ----- -0.639 0.373 0.298
RESID 56 (A): -1.238 -0.112 ----- -0.802 0.081 0.329
RESID 57 (G): -2.248 ----- ----- 0.224 ----- 0.029
RESID 58 (T): -2.743 -0.226 ----- 0.694 1.099 -0.137
RESID 59 (V): 2.846 0.288 ----- 1.478 0.241 0.379
RESID 60 (C): -4.278 0.448 ----- -3.661 14.978 0.726
RESID 61 (R): 6.557 -0.273 ----- 1.150 -1.764 0.225
RESID 62 (I): 10.213 -0.404 ----- -0.670 -2.574 0.117
RESID 63 (A): -2.898 -0.045 ----- -2.619 1.154 -0.504
RESID 64 (R): -0.625 -0.196 ----- 0.169 -0.018 -0.686
RESID 65 (G): -2.301 ----- ----- 0.518 ----- -0.315
RESID 66 (D): 1.332 0.082 ----- -0.274 -2.651 1.148
RESID 67 (W): -3.195 -0.256 ----- -0.740 -0.283 0.139
RESID 68 (N): 0.946 -0.167 ----- -1.018 -1.116 -0.471
RESID 69 (D): -0.463 0.204 ----- -2.898 -3.247 -0.526
RESID 70 (D): -0.549 0.092 ----- -1.023 0.607 -0.044
RESID 71 (Y): -5.244 0.346 ----- -0.846 -0.573 0.264
RESID 72 (C): -1.796 0.424 ----- -5.688 8.093 0.931
RESID 73 (T): -3.004 0.043 ----- 1.008 2.021 1.251
RESID 74 (G): 0.187 ----- ----- -1.335 ----- 0.644
RESID 75 (K): -1.298 -0.468 ----- -0.940 0.075 0.349
RESID 76 (S): -0.490 0.377 ----- 4.973 -0.935 -0.155
RESID 77 (S): 4.463 -0.446 ----- 1.341 0.741 0.886
RESID 78 (D): 3.570 0.182 ----- -0.266 -2.438 0.782
RESID 79 (C): 1.038 0.581 ----- -3.658 11.974 0.476
RESID 80 (P): ----- 0.305 ----- 0.696 -0.369 -----
RESID 81 (W): -1.640 0.358 ----- -1.553 0.739 0.837
RESID 82 (N): 6.776 0.211 ----- -0.253 0.912 -0.415
DATA CS_STAT_INFO N RMS: 4.113 ppm Count: 65 Average Difference: 0.013 +/- 4.145 ppm
DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 89 Average Difference: -0.152 +/- 0.313 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.936 ppm Count: 72 Average Difference: 0.774 +/- 1.788 ppm
DATA CS_STAT_INFO CB RMS: 5.465 ppm Count: 65 Average Difference: -1.528 +/- 5.288 ppm
DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 75 Average Difference: -0.212 +/- 0.491 ppm
############################################################################
For conformer 25:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.589 0.231
RESID 2 (P): CA 61.900 61.900 62.112 -0.212
RESID 2 (P): CB 30.700 30.700 31.404 -0.704
RESID 3 (P): HA 4.540 4.540 4.383 0.157
RESID 3 (P): CA 62.900 62.900 63.332 -0.432
RESID 3 (P): CB 32.100 32.100 32.135 -0.035
RESID 4 (V): N 121.900 121.900 122.736 -0.836
RESID 4 (V): HA 4.200 4.200 4.529 -0.329
RESID 4 (V): CA 62.300 62.300 60.695 1.605
RESID 4 (V): CB 32.800 32.800 33.584 -0.784
RESID 4 (V): H 8.330 8.330 7.943 0.387
RESID 5 (C): N 120.900 120.900 126.888 -5.988
RESID 5 (C): HA 4.700 4.700 4.503 0.197
RESID 5 (C): CA 53.600 53.600 58.785 -5.185
RESID 5 (C): H 8.500 8.500 8.432 0.068
RESID 6 (G): N 110.200 110.200 114.432 -4.232
RESID 6 (G): CA 46.300 46.300 44.632 1.668
RESID 6 (G): H 8.490 8.490 8.388 0.102
RESID 7 (N): N 120.100 120.100 117.422 2.678
RESID 7 (N): HA 4.730 4.730 4.312 0.418
RESID 7 (N): CA 53.200 53.200 54.216 -1.016
RESID 7 (N): CB 38.700 38.700 39.013 -0.313
RESID 7 (N): H 8.320 8.320 8.247 0.073
RESID 8 (K): N 121.300 121.300 123.943 -2.643
RESID 8 (K): HA 4.340 4.340 4.201 0.139
RESID 8 (K): CA 56.600 56.600 56.395 0.205
RESID 8 (K): CB 32.900 32.900 31.417 1.483
RESID 8 (K): H 8.260 8.260 8.444 -0.184
RESID 9 (I): N 136.600 136.600 122.937 13.663
RESID 9 (I): HA 4.140 4.140 4.009 0.131
RESID 9 (I): CA 61.300 61.300 61.656 -0.356
RESID 9 (I): CB 38.200 38.200 37.346 0.854
RESID 9 (I): H 8.150 8.150 7.727 0.423
RESID 10 (L): N 125.700 125.700 122.838 2.862
RESID 10 (L): HA 4.420 4.420 4.404 0.016
RESID 10 (L): CA 55.200 55.200 55.721 -0.521
RESID 10 (L): CB 42.300 42.300 40.152 2.148
RESID 10 (L): H 8.230 8.230 8.530 -0.300
RESID 11 (E): N 120.600 120.600 115.034 5.566
RESID 11 (E): HA 4.470 4.470 4.153 0.317
RESID 11 (E): CA 55.500 55.500 55.972 -0.472
RESID 11 (E): CB 28.900 28.900 28.176 0.724
RESID 11 (E): H 8.250 8.250 7.993 0.257
RESID 12 (Q): N 121.600 121.600 116.888 4.712
RESID 12 (Q): HA 4.350 4.350 4.611 -0.261
RESID 12 (Q): CA 56.600 56.600 55.643 0.957
RESID 12 (Q): CB 29.200 29.200 29.424 -0.224
RESID 12 (Q): H 8.460 8.460 7.610 0.850
RESID 13 (G): N 110.700 110.700 109.866 0.834
RESID 13 (G): CA 45.700 45.700 45.104 0.596
RESID 13 (G): H 8.660 8.660 8.707 -0.047
RESID 14 (E): N 118.900 118.900 116.884 2.016
RESID 14 (E): HA 4.530 4.530 4.257 0.273
RESID 14 (E): CA 55.600 55.600 56.451 -0.851
RESID 14 (E): CB 29.700 29.700 29.818 -0.118
RESID 14 (E): H 8.230 8.230 7.942 0.288
RESID 15 (D): N 118.400 118.400 120.034 -1.634
RESID 15 (D): HA 4.990 4.990 4.820 0.170
RESID 15 (D): CA 53.500 53.500 55.371 -1.871
RESID 15 (D): CB 39.700 39.700 43.661 -3.961
RESID 15 (D): H 8.330 8.330 7.885 0.445
RESID 16 (C): HA 4.340 4.340 4.665 -0.325
RESID 16 (C): H 8.510 8.510 8.249 0.261
RESID 17 (D): N 116.700 116.700 122.779 -6.079
RESID 17 (D): HA 4.740 4.740 4.546 0.194
RESID 17 (D): CA 53.100 53.100 55.332 -2.232
RESID 17 (D): CB 38.600 38.600 41.757 -3.157
RESID 17 (D): H 8.180 8.180 8.640 -0.460
RESID 18 (C): HA 4.730 4.730 3.988 0.742
RESID 18 (C): CB 41.900 41.900 26.189 15.711
RESID 19 (G): H 8.220 8.220 8.882 -0.662
RESID 20 (S): HA 4.920 4.920 4.472 0.448
RESID 20 (S): CA 55.700 55.700 56.380 -0.680
RESID 20 (S): CB 63.500 63.500 63.423 0.077
RESID 20 (S): H 7.830 7.830 8.369 -0.539
RESID 21 (P): HA 4.240 4.240 4.219 0.021
RESID 21 (P): CA 63.400 63.400 64.596 -1.196
RESID 21 (P): CB 31.800 31.800 31.533 0.267
RESID 22 (A): N 119.900 119.900 118.088 1.812
RESID 22 (A): HA 4.220 4.220 4.135 0.085
RESID 22 (A): CA 54.200 54.200 54.012 0.188
RESID 22 (A): CB 18.500 18.500 18.488 0.012
RESID 22 (A): H 8.180 8.180 8.277 -0.097
RESID 23 (N): N 116.300 116.300 112.040 4.260
RESID 23 (N): HA 4.670 4.670 4.844 -0.174
RESID 23 (N): CA 53.200 53.200 53.433 -0.233
RESID 23 (N): CB 39.300 39.300 41.068 -1.768
RESID 23 (N): H 7.960 7.960 8.160 -0.200
RESID 24 (C): HA 4.720 4.720 4.286 0.434
RESID 24 (C): H 8.510 8.510 7.738 0.772
RESID 25 (Q): HA 4.460 4.460 3.829 0.631
RESID 25 (Q): H 8.320 8.320 8.834 -0.514
RESID 26 (D): HA 4.740 4.740 4.624 0.116
RESID 26 (D): H 8.580 8.580 8.428 0.152
RESID 27 (R): HA 4.680 4.680 4.436 0.244
RESID 27 (R): CA 54.700 54.700 57.551 -2.852
RESID 27 (R): H 8.550 8.550 7.775 0.775
RESID 28 (C): HA 4.120 4.120 4.782 -0.662
RESID 28 (C): CA 54.400 54.400 58.217 -3.817
RESID 28 (C): CB 19.000 19.000 26.566 -7.566
RESID 28 (C): H 8.910 8.910 8.254 0.656
RESID 29 (C): N 113.300 113.300 120.663 -7.363
RESID 29 (C): HA 5.010 5.010 4.636 0.374
RESID 29 (C): CA 54.300 54.300 58.786 -4.487
RESID 29 (C): H 7.730 7.730 7.886 -0.156
RESID 30 (N): HA 4.730 4.730 4.967 -0.237
RESID 30 (N): CB 38.700 38.700 39.338 -0.638
RESID 30 (N): H 8.870 8.870 8.416 0.454
RESID 31 (A): N 129.400 129.400 126.593 2.807
RESID 31 (A): HA 4.120 4.120 4.536 -0.416
RESID 31 (A): CA 54.400 54.400 54.325 0.075
RESID 31 (A): CB 19.000 19.000 19.393 -0.393
RESID 31 (A): H 8.890 8.890 8.166 0.724
RESID 32 (A): N 116.400 116.400 117.567 -1.167
RESID 32 (A): HA 4.340 4.340 4.325 0.015
RESID 32 (A): CA 53.800 53.800 53.867 -0.067
RESID 32 (A): CB 19.100 19.100 18.396 0.704
RESID 32 (A): H 8.250 8.250 8.347 -0.097
RESID 33 (T): N 104.300 104.300 109.038 -4.738
RESID 33 (T): HA 4.430 4.430 4.395 0.035
RESID 33 (T): CA 60.500 60.500 60.892 -0.392
RESID 33 (T): CB 70.600 70.600 69.255 1.345
RESID 33 (T): H 7.320 7.320 7.264 0.056
RESID 34 (C): N 123.400 123.400 122.100 1.300
RESID 34 (C): HA 4.170 4.170 4.172 -0.002
RESID 34 (C): CA 56.500 56.500 60.484 -3.984
RESID 34 (C): H 8.710 8.710 8.277 0.432
RESID 35 (K): N 116.900 116.900 118.686 -1.786
RESID 35 (K): HA 4.960 4.960 4.633 0.327
RESID 35 (K): CA 53.900 53.900 55.487 -1.587
RESID 35 (K): CB 35.900 35.900 36.044 -0.143
RESID 35 (K): H 7.450 7.450 7.719 -0.269
RESID 36 (L): N 119.300 119.300 122.159 -2.859
RESID 36 (L): HA 4.800 4.800 4.209 0.591
RESID 36 (L): CB 42.400 42.400 41.795 0.605
RESID 36 (L): H 8.290 8.290 8.505 -0.215
RESID 37 (T): HA 4.340 4.340 4.713 -0.373
RESID 37 (T): CA 60.200 60.200 60.076 0.124
RESID 37 (T): CB 67.700 67.700 68.519 -0.819
RESID 37 (T): H 8.380 8.380 7.909 0.471
RESID 38 (P): HA 4.380 4.380 4.289 0.091
RESID 38 (P): CA 64.800 64.800 64.541 0.259
RESID 38 (P): CB 31.500 31.500 31.654 -0.154
RESID 39 (G): N 113.300 113.300 110.038 3.262
RESID 39 (G): CA 45.100 45.100 44.880 0.220
RESID 39 (G): H 8.830 8.830 8.555 0.275
RESID 40 (S): N 116.700 116.700 117.115 -0.415
RESID 40 (S): HA 4.610 4.610 4.768 -0.158
RESID 40 (S): CA 58.800 58.800 57.957 0.843
RESID 40 (S): CB 63.800 63.800 63.642 0.158
RESID 40 (S): H 8.280 8.280 7.632 0.648
RESID 41 (Q): N 120.600 120.600 123.389 -2.789
RESID 41 (Q): HA 4.110 4.110 4.031 0.079
RESID 41 (Q): CA 55.200 55.200 57.386 -2.186
RESID 41 (Q): CB 31.100 31.100 29.085 2.015
RESID 41 (Q): H 9.190 9.190 7.935 1.255
RESID 42 (C): N 113.200 113.200 114.777 -1.577
RESID 42 (C): HA 4.630 4.630 4.422 0.208
RESID 42 (C): CA 53.700 53.700 57.456 -3.756
RESID 42 (C): CB 45.500 45.500 30.365 15.135
RESID 42 (C): H 7.710 7.710 7.456 0.254
RESID 43 (N): N 114.200 114.200 120.302 -6.102
RESID 43 (N): HA 4.940 4.940 5.045 -0.105
RESID 43 (N): CA 53.000 53.000 53.383 -0.383
RESID 43 (N): CB 39.300 39.300 40.075 -0.775
RESID 43 (N): H 8.870 8.870 8.543 0.327
RESID 44 (Y): N 118.400 118.400 115.229 3.171
RESID 44 (Y): HA 4.850 4.850 4.769 0.081
RESID 44 (Y): CA 55.300 55.300 57.595 -2.295
RESID 44 (Y): CB 40.700 40.700 39.114 1.586
RESID 44 (Y): H 7.840 7.840 7.246 0.594
RESID 45 (G): N 110.600 110.600 108.181 2.419
RESID 45 (G): CA 44.000 44.000 44.872 -0.872
RESID 45 (G): H 7.960 7.960 7.823 0.137
RESID 46 (E): N 120.700 120.700 120.036 0.664
RESID 46 (E): HA 4.280 4.280 4.077 0.203
RESID 46 (E): CA 58.500 58.500 59.569 -1.069
RESID 46 (E): CB 29.300 29.300 29.960 -0.660
RESID 46 (E): H 9.160 9.160 8.625 0.535
RESID 47 (C): N 112.400 112.400 118.250 -5.850
RESID 47 (C): HA 4.850 4.850 4.577 0.273
RESID 47 (C): CA 57.100 57.100 58.531 -1.431
RESID 47 (C): CB 41.200 41.200 25.515 15.685
RESID 47 (C): H 8.510 8.510 7.455 1.055
RESID 48 (C): N 123.200 123.200 120.507 2.693
RESID 48 (C): HA 5.160 5.160 4.909 0.251
RESID 48 (C): CA 54.700 54.700 58.581 -3.881
RESID 48 (C): CB 45.700 45.700 28.901 16.799
RESID 48 (C): H 7.810 7.810 7.994 -0.184
RESID 49 (D): N 127.400 127.400 127.260 0.140
RESID 49 (D): HA 4.890 4.890 4.924 -0.034
RESID 49 (D): CA 53.500 53.500 54.324 -0.824
RESID 49 (D): CB 42.400 42.400 43.536 -1.137
RESID 49 (D): H 9.670 9.670 8.275 1.395
RESID 50 (Q): N 127.000 127.000 123.110 3.890
RESID 50 (Q): HA 3.940 3.940 3.928 0.012
RESID 50 (Q): CA 56.800 56.800 58.555 -1.755
RESID 50 (Q): CB 26.500 26.500 28.285 -1.784
RESID 50 (Q): H 9.450 9.450 8.941 0.509
RESID 51 (C): N 106.100 106.100 120.462 -14.362
RESID 51 (C): HA 4.760 4.760 4.670 0.090
RESID 51 (C): CB 43.200 43.200 27.550 15.650
RESID 51 (C): H 8.700 8.700 8.240 0.460
RESID 52 (R): N 121.000 121.000 118.780 2.220
RESID 52 (R): HA 4.690 4.690 4.505 0.185
RESID 52 (R): CA 55.400 55.400 54.705 0.696
RESID 52 (R): CB 33.100 33.100 35.003 -1.903
RESID 52 (R): H 7.960 7.960 7.733 0.227
RESID 53 (F): N 120.300 120.300 120.409 -0.109
RESID 53 (F): HA 5.050 5.050 5.059 -0.009
RESID 53 (F): CA 56.100 56.100 56.374 -0.274
RESID 53 (F): CB 38.200 38.200 39.048 -0.848
RESID 53 (F): H 8.400 8.400 8.381 0.019
RESID 54 (K): N 123.300 123.300 125.641 -2.341
RESID 54 (K): HA 4.250 4.250 4.130 0.120
RESID 54 (K): CA 57.500 57.500 56.154 1.346
RESID 54 (K): CB 34.300 34.300 31.894 2.406
RESID 54 (K): H 8.540 8.540 8.090 0.450
RESID 55 (K): N 119.400 119.400 124.824 -5.424
RESID 55 (K): HA 4.110 4.110 3.949 0.161
RESID 55 (K): CA 56.500 56.500 56.888 -0.388
RESID 55 (K): CB 33.400 33.400 33.145 0.255
RESID 55 (K): H 8.440 8.440 8.150 0.290
RESID 56 (A): N 126.700 126.700 127.904 -1.204
RESID 56 (A): HA 3.920 3.920 4.006 -0.086
RESID 56 (A): CA 52.900 52.900 53.631 -0.731
RESID 56 (A): CB 18.100 18.100 18.469 -0.369
RESID 56 (A): H 8.930 8.930 8.625 0.305
RESID 57 (G): N 109.300 109.300 111.922 -2.622
RESID 57 (G): CA 45.100 45.100 44.838 0.262
RESID 57 (G): H 8.460 8.460 8.432 0.028
RESID 58 (T): N 117.200 117.200 120.053 -2.853
RESID 58 (T): HA 4.260 4.260 4.399 -0.139
RESID 58 (T): CA 63.300 63.300 63.413 -0.113
RESID 58 (T): CB 69.600 69.600 69.186 0.414
RESID 58 (T): H 7.660 7.660 7.739 -0.079
RESID 59 (V): N 130.400 130.400 128.301 2.099
RESID 59 (V): HA 3.900 3.900 3.725 0.175
RESID 59 (V): CA 64.400 64.400 63.437 0.963
RESID 59 (V): CB 31.900 31.900 32.079 -0.179
RESID 59 (V): H 9.190 9.190 8.728 0.462
RESID 60 (C): N 121.800 121.800 126.311 -4.511
RESID 60 (C): HA 5.050 5.050 4.648 0.402
RESID 60 (C): CA 54.400 54.400 57.920 -3.520
RESID 60 (C): CB 43.000 43.000 28.115 14.885
RESID 60 (C): H 9.130 9.130 8.338 0.792
RESID 61 (R): N 124.100 124.100 117.554 6.546
RESID 61 (R): HA 4.360 4.360 4.674 -0.314
RESID 61 (R): CA 56.800 56.800 55.055 1.745
RESID 61 (R): CB 32.800 32.800 33.853 -1.053
RESID 61 (R): H 7.580 7.580 7.443 0.137
RESID 62 (I): N 126.200 126.200 116.951 9.249
RESID 62 (I): HA 4.090 4.090 4.515 -0.425
RESID 62 (I): CA 60.300 60.300 60.911 -0.611
RESID 62 (I): CB 38.700 38.700 41.203 -2.503
RESID 62 (I): H 8.490 8.490 8.449 0.041
RESID 63 (A): N 129.400 129.400 132.261 -2.861
RESID 63 (A): HA 4.310 4.310 4.314 -0.004
RESID 63 (A): CA 51.900 51.900 54.342 -2.442
RESID 63 (A): CB 20.600 20.600 19.595 1.005
RESID 63 (A): H 8.100 8.100 8.689 -0.589
RESID 64 (R): N 120.500 120.500 120.749 -0.249
RESID 64 (R): HA 4.290 4.290 4.510 -0.220
RESID 64 (R): CA 56.200 56.200 56.087 0.113
RESID 64 (R): CB 30.500 30.500 30.840 -0.341
RESID 64 (R): H 8.140 8.140 8.868 -0.728
RESID 65 (G): N 110.500 110.500 111.363 -0.863
RESID 65 (G): CA 45.100 45.100 44.512 0.588
RESID 65 (G): H 8.040 8.040 8.228 -0.188
RESID 66 (D): N 120.700 120.700 119.200 1.500
RESID 66 (D): HA 4.610 4.610 4.573 0.037
RESID 66 (D): CA 53.300 53.300 54.182 -0.882
RESID 66 (D): CB 37.600 37.600 40.818 -3.218
RESID 66 (D): H 8.380 8.380 7.066 1.314
RESID 67 (W): N 120.100 120.100 123.034 -2.934
RESID 67 (W): HA 4.760 4.760 5.112 -0.352
RESID 67 (W): CA 57.200 57.200 58.178 -0.978
RESID 67 (W): CB 29.100 29.100 29.540 -0.440
RESID 67 (W): H 7.950 7.950 7.943 0.007
RESID 68 (N): N 118.400 118.400 118.594 -0.194
RESID 68 (N): HA 4.790 4.790 4.945 -0.155
RESID 68 (N): CA 52.800 52.800 53.673 -0.873
RESID 68 (N): CB 39.300 39.300 40.188 -0.888
RESID 68 (N): H 8.180 8.180 8.710 -0.530
RESID 69 (D): N 118.500 118.500 118.626 -0.126
RESID 69 (D): HA 4.620 4.620 4.415 0.205
RESID 69 (D): CA 53.200 53.200 56.276 -3.076
RESID 69 (D): CB 38.000 38.000 41.175 -3.175
RESID 69 (D): H 8.130 8.130 8.504 -0.374
RESID 70 (D): N 120.500 120.500 121.161 -0.661
RESID 70 (D): HA 5.100 5.100 5.050 0.050
RESID 70 (D): CA 52.500 52.500 53.522 -1.022
RESID 70 (D): CB 42.600 42.600 42.154 0.446
RESID 70 (D): H 8.140 8.140 8.125 0.015
RESID 71 (Y): N 118.900 118.900 124.131 -5.231
RESID 71 (Y): HA 5.210 5.210 4.871 0.339
RESID 71 (Y): CA 56.300 56.300 57.107 -0.807
RESID 71 (Y): CB 42.200 42.200 42.562 -0.362
RESID 71 (Y): H 8.450 8.450 8.113 0.337
RESID 72 (C): N 119.800 119.800 122.439 -2.639
RESID 72 (C): HA 4.900 4.900 4.432 0.468
RESID 72 (C): CA 53.400 53.400 59.484 -6.084
RESID 72 (C): CB 37.200 37.200 29.011 8.189
RESID 72 (C): H 9.330 9.330 8.404 0.926
RESID 73 (T): N 112.700 112.700 114.619 -1.919
RESID 73 (T): HA 4.430 4.430 4.407 0.023
RESID 73 (T): CA 62.300 62.300 60.810 1.490
RESID 73 (T): CB 71.300 71.300 69.012 2.288
RESID 73 (T): H 9.980 9.980 8.739 1.241
RESID 74 (G): N 111.500 111.500 111.955 -0.455
RESID 74 (G): CA 45.300 45.300 46.726 -1.426
RESID 74 (G): H 8.580 8.580 7.746 0.834
RESID 75 (K): N 115.900 115.900 115.187 0.713
RESID 75 (K): HA 4.140 4.140 4.636 -0.496
RESID 75 (K): CA 54.800 54.800 55.956 -1.156
RESID 75 (K): CB 34.200 34.200 34.540 -0.340
RESID 75 (K): H 7.900 7.900 7.480 0.420
RESID 76 (S): N 111.000 111.000 113.766 -2.766
RESID 76 (S): HA 4.160 4.160 3.934 0.226
RESID 76 (S): CA 61.400 61.400 56.587 4.813
RESID 76 (S): CB 64.300 64.300 65.844 -1.544
RESID 76 (S): H 6.520 6.520 6.818 -0.298
RESID 77 (S): N 117.100 117.100 114.016 3.084
RESID 77 (S): HA 4.220 4.220 4.254 -0.034
RESID 77 (S): CA 59.800 59.800 58.738 1.062
RESID 77 (S): CB 64.400 64.400 63.678 0.722
RESID 77 (S): H 9.030 9.030 8.275 0.755
RESID 78 (D): N 122.100 122.100 118.360 3.740
RESID 78 (D): HA 4.930 4.930 4.685 0.245
RESID 78 (D): CA 52.400 52.400 52.397 0.003
RESID 78 (D): CB 40.800 40.800 43.470 -2.670
RESID 78 (D): H 8.340 8.340 7.525 0.815
RESID 79 (C): N 122.200 122.200 120.605 1.595
RESID 79 (C): HA 5.320 5.320 4.680 0.640
RESID 79 (C): CA 52.000 52.000 55.202 -3.202
RESID 79 (C): CB 39.300 39.300 27.609 11.691
RESID 79 (C): H 8.960 8.960 8.514 0.446
RESID 80 (P): HA 4.410 4.410 4.118 0.292
RESID 80 (P): CA 63.500 63.500 62.886 0.613
RESID 80 (P): CB 32.400 32.400 32.636 -0.236
RESID 81 (W): N 120.500 120.500 122.206 -1.706
RESID 81 (W): HA 4.550 4.550 4.178 0.372
RESID 81 (W): CA 56.400 56.400 58.453 -2.053
RESID 81 (W): CB 29.500 29.500 28.474 1.026
RESID 81 (W): H 8.400 8.400 7.288 1.112
RESID 82 (N): N 120.400 120.400 113.425 6.975
RESID 82 (N): HA 4.750 4.750 4.416 0.334
RESID 82 (N): CA 53.100 53.100 53.895 -0.795
RESID 82 (N): CB 39.000 39.000 36.769 2.231
RESID 82 (N): H 8.040 8.040 8.334 -0.294
N HA C CA CB H
RESID 3 (P): ----- 0.157 ----- -0.432 -0.035 -----
RESID 4 (V): -0.836 -0.329 ----- 1.605 -0.784 0.387
RESID 5 (C): -5.988 0.197 ----- -5.185 ----- 0.068
RESID 6 (G): -4.232 ----- ----- 1.668 ----- 0.102
RESID 7 (N): 2.678 0.418 ----- -1.016 -0.313 0.073
RESID 8 (K): -2.643 0.139 ----- 0.205 1.483 -0.184
RESID 9 (I): 13.663 0.131 ----- -0.356 0.854 0.423
RESID 10 (L): 2.862 0.016 ----- -0.521 2.148 -0.300
RESID 11 (E): 5.566 0.317 ----- -0.472 0.724 0.257
RESID 12 (Q): 4.712 -0.261 ----- 0.957 -0.224 0.850
RESID 13 (G): 0.834 ----- ----- 0.596 ----- -0.047
RESID 14 (E): 2.016 0.273 ----- -0.851 -0.118 0.288
RESID 15 (D): -1.634 0.170 ----- -1.871 -3.961 0.445
RESID 16 (C): ----- -0.325 ----- ----- ----- 0.261
RESID 17 (D): -6.079 0.194 ----- -2.232 -3.157 -0.460
RESID 18 (C): ----- 0.742 ----- ----- 15.711 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.662
RESID 20 (S): ----- 0.448 ----- -0.680 0.077 -0.539
RESID 21 (P): ----- 0.021 ----- -1.196 0.267 -----
RESID 22 (A): 1.812 0.085 ----- 0.188 0.012 -0.097
RESID 23 (N): 4.260 -0.174 ----- -0.233 -1.768 -0.200
RESID 24 (C): ----- 0.434 ----- ----- ----- 0.772
RESID 25 (Q): ----- 0.631 ----- ----- ----- -0.514
RESID 26 (D): ----- 0.116 ----- ----- ----- 0.152
RESID 27 (R): ----- 0.244 ----- -2.852 ----- 0.775
RESID 28 (C): ----- -0.662 ----- -3.817 -7.566 0.656
RESID 29 (C): -7.363 0.374 ----- -4.487 ----- -0.156
RESID 30 (N): ----- -0.237 ----- ----- -0.638 0.454
RESID 31 (A): 2.807 -0.416 ----- 0.075 -0.393 0.724
RESID 32 (A): -1.167 0.015 ----- -0.067 0.704 -0.097
RESID 33 (T): -4.738 0.035 ----- -0.392 1.345 0.056
RESID 34 (C): 1.300 -0.002 ----- -3.984 ----- 0.432
RESID 35 (K): -1.786 0.327 ----- -1.587 -0.143 -0.269
RESID 36 (L): -2.859 0.591 ----- ----- 0.605 -0.215
RESID 37 (T): ----- -0.373 ----- 0.124 -0.819 0.471
RESID 38 (P): ----- 0.091 ----- 0.259 -0.154 -----
RESID 39 (G): 3.262 ----- ----- 0.220 ----- 0.275
RESID 40 (S): -0.415 -0.158 ----- 0.843 0.158 0.648
RESID 41 (Q): -2.789 0.079 ----- -2.186 2.015 1.255
RESID 42 (C): -1.577 0.208 ----- -3.756 15.135 0.254
RESID 43 (N): -6.102 -0.105 ----- -0.383 -0.775 0.327
RESID 44 (Y): 3.171 0.081 ----- -2.295 1.586 0.594
RESID 45 (G): 2.419 ----- ----- -0.872 ----- 0.137
RESID 46 (E): 0.664 0.203 ----- -1.069 -0.660 0.535
RESID 47 (C): -5.850 0.273 ----- -1.431 15.685 1.055
RESID 48 (C): 2.693 0.251 ----- -3.881 16.799 -0.184
RESID 49 (D): 0.140 -0.034 ----- -0.824 -1.137 1.395
RESID 50 (Q): 3.890 0.012 ----- -1.755 -1.784 0.509
RESID 51 (C): -14.362 0.090 ----- ----- 15.650 0.460
RESID 52 (R): 2.220 0.185 ----- 0.696 -1.903 0.227
RESID 53 (F): -0.109 -0.009 ----- -0.274 -0.848 0.019
RESID 54 (K): -2.341 0.120 ----- 1.346 2.406 0.450
RESID 55 (K): -5.424 0.161 ----- -0.388 0.255 0.290
RESID 56 (A): -1.204 -0.086 ----- -0.731 -0.369 0.305
RESID 57 (G): -2.622 ----- ----- 0.262 ----- 0.028
RESID 58 (T): -2.853 -0.139 ----- -0.113 0.414 -0.079
RESID 59 (V): 2.099 0.175 ----- 0.963 -0.179 0.462
RESID 60 (C): -4.511 0.402 ----- -3.520 14.885 0.792
RESID 61 (R): 6.546 -0.314 ----- 1.745 -1.053 0.137
RESID 62 (I): 9.249 -0.425 ----- -0.611 -2.503 0.041
RESID 63 (A): -2.861 -0.004 ----- -2.442 1.005 -0.589
RESID 64 (R): -0.249 -0.220 ----- 0.113 -0.341 -0.728
RESID 65 (G): -0.863 ----- ----- 0.588 ----- -0.188
RESID 66 (D): 1.500 0.037 ----- -0.882 -3.218 1.314
RESID 67 (W): -2.934 -0.352 ----- -0.978 -0.440 0.007
RESID 68 (N): -0.194 -0.155 ----- -0.873 -0.888 -0.530
RESID 69 (D): -0.126 0.205 ----- -3.076 -3.175 -0.374
RESID 70 (D): -0.661 0.050 ----- -1.022 0.446 0.015
RESID 71 (Y): -5.231 0.339 ----- -0.807 -0.362 0.337
RESID 72 (C): -2.639 0.468 ----- -6.084 8.189 0.926
RESID 73 (T): -1.919 0.023 ----- 1.490 2.288 1.241
RESID 74 (G): -0.455 ----- ----- -1.426 ----- 0.834
RESID 75 (K): 0.713 -0.496 ----- -1.156 -0.340 0.420
RESID 76 (S): -2.766 0.226 ----- 4.813 -1.544 -0.298
RESID 77 (S): 3.084 -0.034 ----- 1.062 0.722 0.755
RESID 78 (D): 3.740 0.245 ----- 0.003 -2.670 0.815
RESID 79 (C): 1.595 0.640 ----- -3.202 11.691 0.446
RESID 80 (P): ----- 0.292 ----- 0.613 -0.236 -----
RESID 81 (W): -1.706 0.372 ----- -2.053 1.026 1.112
RESID 82 (N): 6.975 0.334 ----- -0.795 2.231 -0.294
DATA CS_STAT_INFO N RMS: 4.248 ppm Count: 65 Average Difference: 0.240 +/- 4.274 ppm
DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 89 Average Difference: -0.126 +/- 0.295 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.966 ppm Count: 72 Average Difference: 0.846 +/- 1.787 ppm
DATA CS_STAT_INFO CB RMS: 5.332 ppm Count: 65 Average Difference: -1.405 +/- 5.184 ppm
DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 75 Average Difference: -0.254 +/- 0.493 ppm
############################################################################
For conformer 26:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.832 -0.012
RESID 2 (P): CA 61.900 61.900 62.192 -0.292
RESID 2 (P): CB 30.700 30.700 31.780 -1.080
RESID 3 (P): HA 4.540 4.540 4.537 0.003
RESID 3 (P): CA 62.900 62.900 62.555 0.345
RESID 3 (P): CB 32.100 32.100 32.586 -0.486
RESID 4 (V): N 121.900 121.900 123.492 -1.592
RESID 4 (V): HA 4.200 4.200 4.389 -0.189
RESID 4 (V): CA 62.300 62.300 61.287 1.013
RESID 4 (V): CB 32.800 32.800 30.048 2.752
RESID 4 (V): H 8.330 8.330 8.381 -0.051
RESID 5 (C): N 120.900 120.900 127.388 -6.488
RESID 5 (C): HA 4.700 4.700 4.457 0.243
RESID 5 (C): CA 53.600 53.600 58.706 -5.106
RESID 5 (C): H 8.500 8.500 8.648 -0.148
RESID 6 (G): N 110.200 110.200 112.956 -2.756
RESID 6 (G): CA 46.300 46.300 44.687 1.613
RESID 6 (G): H 8.490 8.490 8.399 0.091
RESID 7 (N): N 120.100 120.100 117.085 3.015
RESID 7 (N): HA 4.730 4.730 4.355 0.375
RESID 7 (N): CA 53.200 53.200 54.383 -1.183
RESID 7 (N): CB 38.700 38.700 39.236 -0.536
RESID 7 (N): H 8.320 8.320 8.260 0.060
RESID 8 (K): N 121.300 121.300 122.169 -0.869
RESID 8 (K): HA 4.340 4.340 4.225 0.115
RESID 8 (K): CA 56.600 56.600 57.058 -0.458
RESID 8 (K): CB 32.900 32.900 31.145 1.755
RESID 8 (K): H 8.260 8.260 8.520 -0.260
RESID 9 (I): N 136.600 136.600 121.978 14.622
RESID 9 (I): HA 4.140 4.140 3.905 0.235
RESID 9 (I): CA 61.300 61.300 61.940 -0.640
RESID 9 (I): CB 38.200 38.200 37.898 0.302
RESID 9 (I): H 8.150 8.150 8.007 0.143
RESID 10 (L): N 125.700 125.700 121.076 4.624
RESID 10 (L): HA 4.420 4.420 4.484 -0.064
RESID 10 (L): CA 55.200 55.200 55.286 -0.086
RESID 10 (L): CB 42.300 42.300 40.817 1.483
RESID 10 (L): H 8.230 8.230 8.365 -0.135
RESID 11 (E): N 120.600 120.600 113.266 7.334
RESID 11 (E): HA 4.470 4.470 4.106 0.364
RESID 11 (E): CA 55.500 55.500 56.730 -1.230
RESID 11 (E): CB 28.900 28.900 28.218 0.682
RESID 11 (E): H 8.250 8.250 7.923 0.327
RESID 12 (Q): N 121.600 121.600 119.221 2.379
RESID 12 (Q): HA 4.350 4.350 4.576 -0.226
RESID 12 (Q): CA 56.600 56.600 55.291 1.309
RESID 12 (Q): CB 29.200 29.200 30.058 -0.858
RESID 12 (Q): H 8.460 8.460 7.969 0.491
RESID 13 (G): N 110.700 110.700 106.576 4.124
RESID 13 (G): CA 45.700 45.700 45.676 0.024
RESID 13 (G): H 8.660 8.660 8.462 0.198
RESID 14 (E): N 118.900 118.900 111.093 7.807
RESID 14 (E): HA 4.530 4.530 4.192 0.338
RESID 14 (E): CA 55.600 55.600 56.691 -1.091
RESID 14 (E): CB 29.700 29.700 29.187 0.513
RESID 14 (E): H 8.230 8.230 8.020 0.210
RESID 15 (D): N 118.400 118.400 122.151 -3.751
RESID 15 (D): HA 4.990 4.990 4.492 0.498
RESID 15 (D): CA 53.500 53.500 57.140 -3.640
RESID 15 (D): CB 39.700 39.700 41.628 -1.928
RESID 15 (D): H 8.330 8.330 8.512 -0.182
RESID 16 (C): HA 4.340 4.340 4.324 0.016
RESID 16 (C): H 8.510 8.510 7.817 0.693
RESID 17 (D): N 116.700 116.700 123.817 -7.117
RESID 17 (D): HA 4.740 4.740 4.423 0.317
RESID 17 (D): CA 53.100 53.100 55.402 -2.302
RESID 17 (D): CB 38.600 38.600 39.467 -0.867
RESID 17 (D): H 8.180 8.180 8.799 -0.619
RESID 18 (C): HA 4.730 4.730 3.969 0.761
RESID 18 (C): CB 41.900 41.900 26.944 14.956
RESID 19 (G): H 8.220 8.220 8.705 -0.485
RESID 20 (S): HA 4.920 4.920 4.424 0.496
RESID 20 (S): CA 55.700 55.700 56.517 -0.817
RESID 20 (S): CB 63.500 63.500 63.106 0.394
RESID 20 (S): H 7.830 7.830 8.401 -0.571
RESID 21 (P): HA 4.240 4.240 4.264 -0.024
RESID 21 (P): CA 63.400 63.400 64.728 -1.328
RESID 21 (P): CB 31.800 31.800 31.325 0.475
RESID 22 (A): N 119.900 119.900 117.022 2.878
RESID 22 (A): HA 4.220 4.220 4.108 0.112
RESID 22 (A): CA 54.200 54.200 54.240 -0.040
RESID 22 (A): CB 18.500 18.500 19.002 -0.502
RESID 22 (A): H 8.180 8.180 8.008 0.172
RESID 23 (N): N 116.300 116.300 112.968 3.332
RESID 23 (N): HA 4.670 4.670 4.981 -0.311
RESID 23 (N): CA 53.200 53.200 53.026 0.173
RESID 23 (N): CB 39.300 39.300 40.351 -1.051
RESID 23 (N): H 7.960 7.960 8.118 -0.158
RESID 24 (C): HA 4.720 4.720 4.185 0.535
RESID 24 (C): H 8.510 8.510 7.546 0.964
RESID 25 (Q): HA 4.460 4.460 3.963 0.497
RESID 25 (Q): H 8.320 8.320 8.316 0.004
RESID 26 (D): HA 4.740 4.740 4.757 -0.017
RESID 26 (D): H 8.580 8.580 8.434 0.146
RESID 27 (R): HA 4.680 4.680 4.189 0.491
RESID 27 (R): CA 54.700 54.700 58.289 -3.589
RESID 27 (R): H 8.550 8.550 8.527 0.023
RESID 28 (C): HA 4.120 4.120 4.833 -0.713
RESID 28 (C): CA 54.400 54.400 56.084 -1.684
RESID 28 (C): CB 19.000 19.000 26.367 -7.367
RESID 28 (C): H 8.910 8.910 8.228 0.682
RESID 29 (C): N 113.300 113.300 120.234 -6.934
RESID 29 (C): HA 5.010 5.010 4.839 0.171
RESID 29 (C): CA 54.300 54.300 56.998 -2.698
RESID 29 (C): H 7.730 7.730 7.763 -0.032
RESID 30 (N): HA 4.730 4.730 4.882 -0.152
RESID 30 (N): CB 38.700 38.700 40.031 -1.331
RESID 30 (N): H 8.870 8.870 8.017 0.853
RESID 31 (A): N 129.400 129.400 126.380 3.020
RESID 31 (A): HA 4.120 4.120 4.324 -0.204
RESID 31 (A): CA 54.400 54.400 54.788 -0.388
RESID 31 (A): CB 19.000 19.000 19.235 -0.235
RESID 31 (A): H 8.890 8.890 8.496 0.394
RESID 32 (A): N 116.400 116.400 118.060 -1.660
RESID 32 (A): HA 4.340 4.340 4.307 0.033
RESID 32 (A): CA 53.800 53.800 53.654 0.146
RESID 32 (A): CB 19.100 19.100 18.738 0.362
RESID 32 (A): H 8.250 8.250 8.419 -0.169
RESID 33 (T): N 104.300 104.300 109.544 -5.244
RESID 33 (T): HA 4.430 4.430 4.384 0.046
RESID 33 (T): CA 60.500 60.500 60.661 -0.161
RESID 33 (T): CB 70.600 70.600 69.885 0.715
RESID 33 (T): H 7.320 7.320 7.279 0.041
RESID 34 (C): N 123.400 123.400 120.646 2.754
RESID 34 (C): HA 4.170 4.170 4.276 -0.106
RESID 34 (C): CA 56.500 56.500 59.775 -3.275
RESID 34 (C): H 8.710 8.710 8.074 0.636
RESID 35 (K): N 116.900 116.900 118.983 -2.083
RESID 35 (K): HA 4.960 4.960 4.757 0.203
RESID 35 (K): CA 53.900 53.900 55.277 -1.377
RESID 35 (K): CB 35.900 35.900 35.349 0.551
RESID 35 (K): H 7.450 7.450 7.591 -0.141
RESID 36 (L): N 119.300 119.300 123.148 -3.848
RESID 36 (L): HA 4.800 4.800 4.491 0.309
RESID 36 (L): CB 42.400 42.400 41.487 0.913
RESID 36 (L): H 8.290 8.290 8.418 -0.128
RESID 37 (T): HA 4.340 4.340 4.469 -0.129
RESID 37 (T): CA 60.200 60.200 61.228 -1.028
RESID 37 (T): CB 67.700 67.700 68.611 -0.911
RESID 37 (T): H 8.380 8.380 7.828 0.552
RESID 38 (P): HA 4.380 4.380 4.182 0.198
RESID 38 (P): CA 64.800 64.800 64.398 0.402
RESID 38 (P): CB 31.500 31.500 31.618 -0.118
RESID 39 (G): N 113.300 113.300 112.350 0.950
RESID 39 (G): CA 45.100 45.100 44.884 0.216
RESID 39 (G): H 8.830 8.830 8.653 0.177
RESID 40 (S): N 116.700 116.700 118.475 -1.775
RESID 40 (S): HA 4.610 4.610 5.068 -0.458
RESID 40 (S): CA 58.800 58.800 56.976 1.824
RESID 40 (S): CB 63.800 63.800 63.837 -0.037
RESID 40 (S): H 8.280 8.280 7.668 0.612
RESID 41 (Q): N 120.600 120.600 125.702 -5.102
RESID 41 (Q): HA 4.110 4.110 3.958 0.152
RESID 41 (Q): CA 55.200 55.200 56.561 -1.361
RESID 41 (Q): CB 31.100 31.100 28.292 2.808
RESID 41 (Q): H 9.190 9.190 8.100 1.090
RESID 42 (C): N 113.200 113.200 109.961 3.239
RESID 42 (C): HA 4.630 4.630 4.590 0.040
RESID 42 (C): CA 53.700 53.700 57.208 -3.508
RESID 42 (C): CB 45.500 45.500 29.921 15.579
RESID 42 (C): H 7.710 7.710 7.198 0.512
RESID 43 (N): N 114.200 114.200 120.084 -5.884
RESID 43 (N): HA 4.940 4.940 4.760 0.180
RESID 43 (N): CA 53.000 53.000 53.967 -0.967
RESID 43 (N): CB 39.300 39.300 41.426 -2.126
RESID 43 (N): H 8.870 8.870 8.906 -0.036
RESID 44 (Y): N 118.400 118.400 118.558 -0.158
RESID 44 (Y): HA 4.850 4.850 4.766 0.084
RESID 44 (Y): CA 55.300 55.300 56.911 -1.611
RESID 44 (Y): CB 40.700 40.700 40.836 -0.136
RESID 44 (Y): H 7.840 7.840 7.378 0.462
RESID 45 (G): N 110.600 110.600 110.819 -0.219
RESID 45 (G): CA 44.000 44.000 44.884 -0.884
RESID 45 (G): H 7.960 7.960 7.795 0.165
RESID 46 (E): N 120.700 120.700 119.914 0.786
RESID 46 (E): HA 4.280 4.280 4.021 0.259
RESID 46 (E): CA 58.500 58.500 60.001 -1.500
RESID 46 (E): CB 29.300 29.300 30.213 -0.913
RESID 46 (E): H 9.160 9.160 8.609 0.551
RESID 47 (C): N 112.400 112.400 119.255 -6.855
RESID 47 (C): HA 4.850 4.850 4.858 -0.008
RESID 47 (C): CA 57.100 57.100 57.461 -0.361
RESID 47 (C): CB 41.200 41.200 25.283 15.917
RESID 47 (C): H 8.510 8.510 7.593 0.917
RESID 48 (C): N 123.200 123.200 123.091 0.109
RESID 48 (C): HA 5.160 5.160 5.450 -0.290
RESID 48 (C): CA 54.700 54.700 58.264 -3.564
RESID 48 (C): CB 45.700 45.700 30.655 15.045
RESID 48 (C): H 7.810 7.810 7.842 -0.032
RESID 49 (D): N 127.400 127.400 123.516 3.884
RESID 49 (D): HA 4.890 4.890 4.827 0.063
RESID 49 (D): CA 53.500 53.500 53.856 -0.356
RESID 49 (D): CB 42.400 42.400 42.529 -0.128
RESID 49 (D): H 9.670 9.670 9.106 0.564
RESID 50 (Q): N 127.000 127.000 120.354 6.646
RESID 50 (Q): HA 3.940 3.940 3.916 0.024
RESID 50 (Q): CA 56.800 56.800 56.889 -0.090
RESID 50 (Q): CB 26.500 26.500 26.047 0.453
RESID 50 (Q): H 9.450 9.450 8.555 0.895
RESID 51 (C): N 106.100 106.100 114.031 -7.931
RESID 51 (C): HA 4.760 4.760 4.232 0.528
RESID 51 (C): CB 43.200 43.200 24.898 18.302
RESID 51 (C): H 8.700 8.700 8.750 -0.050
RESID 52 (R): N 121.000 121.000 115.360 5.640
RESID 52 (R): HA 4.690 4.690 4.306 0.384
RESID 52 (R): CA 55.400 55.400 54.538 0.862
RESID 52 (R): CB 33.100 33.100 34.625 -1.525
RESID 52 (R): H 7.960 7.960 7.125 0.835
RESID 53 (F): N 120.300 120.300 119.283 1.017
RESID 53 (F): HA 5.050 5.050 5.382 -0.332
RESID 53 (F): CA 56.100 56.100 55.293 0.807
RESID 53 (F): CB 38.200 38.200 39.946 -1.746
RESID 53 (F): H 8.400 8.400 8.374 0.026
RESID 54 (K): N 123.300 123.300 124.266 -0.966
RESID 54 (K): HA 4.250 4.250 4.292 -0.042
RESID 54 (K): CA 57.500 57.500 56.683 0.817
RESID 54 (K): CB 34.300 34.300 32.650 1.650
RESID 54 (K): H 8.540 8.540 8.236 0.304
RESID 55 (K): N 119.400 119.400 125.206 -5.806
RESID 55 (K): HA 4.110 4.110 4.024 0.086
RESID 55 (K): CA 56.500 56.500 57.039 -0.539
RESID 55 (K): CB 33.400 33.400 33.143 0.257
RESID 55 (K): H 8.440 8.440 8.321 0.119
RESID 56 (A): N 126.700 126.700 127.194 -0.494
RESID 56 (A): HA 3.920 3.920 4.100 -0.180
RESID 56 (A): CA 52.900 52.900 54.056 -1.156
RESID 56 (A): CB 18.100 18.100 18.463 -0.363
RESID 56 (A): H 8.930 8.930 8.491 0.439
RESID 57 (G): N 109.300 109.300 110.691 -1.391
RESID 57 (G): CA 45.100 45.100 44.873 0.227
RESID 57 (G): H 8.460 8.460 8.439 0.021
RESID 58 (T): N 117.200 117.200 120.420 -3.220
RESID 58 (T): HA 4.260 4.260 4.345 -0.085
RESID 58 (T): CA 63.300 63.300 63.808 -0.508
RESID 58 (T): CB 69.600 69.600 69.272 0.327
RESID 58 (T): H 7.660 7.660 7.760 -0.100
RESID 59 (V): N 130.400 130.400 127.491 2.909
RESID 59 (V): HA 3.900 3.900 3.859 0.041
RESID 59 (V): CA 64.400 64.400 63.535 0.865
RESID 59 (V): CB 31.900 31.900 32.212 -0.313
RESID 59 (V): H 9.190 9.190 8.726 0.464
RESID 60 (C): N 121.800 121.800 126.172 -4.372
RESID 60 (C): HA 5.050 5.050 4.598 0.452
RESID 60 (C): CA 54.400 54.400 57.967 -3.567
RESID 60 (C): CB 43.000 43.000 27.373 15.627
RESID 60 (C): H 9.130 9.130 8.222 0.908
RESID 61 (R): N 124.100 124.100 118.360 5.740
RESID 61 (R): HA 4.360 4.360 4.634 -0.274
RESID 61 (R): CA 56.800 56.800 55.521 1.279
RESID 61 (R): CB 32.800 32.800 34.763 -1.963
RESID 61 (R): H 7.580 7.580 7.398 0.182
RESID 62 (I): N 126.200 126.200 115.898 10.302
RESID 62 (I): HA 4.090 4.090 4.616 -0.526
RESID 62 (I): CA 60.300 60.300 61.255 -0.956
RESID 62 (I): CB 38.700 38.700 40.683 -1.983
RESID 62 (I): H 8.490 8.490 8.462 0.028
RESID 63 (A): N 129.400 129.400 132.519 -3.119
RESID 63 (A): HA 4.310 4.310 4.426 -0.116
RESID 63 (A): CA 51.900 51.900 54.252 -2.352
RESID 63 (A): CB 20.600 20.600 18.954 1.646
RESID 63 (A): H 8.100 8.100 8.559 -0.459
RESID 64 (R): N 120.500 120.500 120.952 -0.452
RESID 64 (R): HA 4.290 4.290 4.460 -0.170
RESID 64 (R): CA 56.200 56.200 55.955 0.245
RESID 64 (R): CB 30.500 30.500 30.479 0.021
RESID 64 (R): H 8.140 8.140 8.693 -0.553
RESID 65 (G): N 110.500 110.500 112.849 -2.349
RESID 65 (G): CA 45.100 45.100 44.562 0.538
RESID 65 (G): H 8.040 8.040 8.327 -0.287
RESID 66 (D): N 120.700 120.700 119.034 1.666
RESID 66 (D): HA 4.610 4.610 4.489 0.121
RESID 66 (D): CA 53.300 53.300 53.735 -0.435
RESID 66 (D): CB 37.600 37.600 40.336 -2.736
RESID 66 (D): H 8.380 8.380 7.192 1.188
RESID 67 (W): N 120.100 120.100 123.110 -3.010
RESID 67 (W): HA 4.760 4.760 5.057 -0.297
RESID 67 (W): CA 57.200 57.200 57.881 -0.681
RESID 67 (W): CB 29.100 29.100 29.501 -0.401
RESID 67 (W): H 7.950 7.950 7.584 0.366
RESID 68 (N): N 118.400 118.400 117.454 0.946
RESID 68 (N): HA 4.790 4.790 4.962 -0.172
RESID 68 (N): CA 52.800 52.800 53.698 -0.898
RESID 68 (N): CB 39.300 39.300 40.433 -1.133
RESID 68 (N): H 8.180 8.180 8.874 -0.694
RESID 69 (D): N 118.500 118.500 118.205 0.295
RESID 69 (D): HA 4.620 4.620 4.543 0.077
RESID 69 (D): CA 53.200 53.200 56.350 -3.150
RESID 69 (D): CB 38.000 38.000 41.290 -3.290
RESID 69 (D): H 8.130 8.130 8.397 -0.267
RESID 70 (D): N 120.500 120.500 120.708 -0.208
RESID 70 (D): HA 5.100 5.100 5.279 -0.179
RESID 70 (D): CA 52.500 52.500 52.896 -0.396
RESID 70 (D): CB 42.600 42.600 42.971 -0.371
RESID 70 (D): H 8.140 8.140 8.081 0.059
RESID 71 (Y): N 118.900 118.900 123.391 -4.491
RESID 71 (Y): HA 5.210 5.210 5.019 0.191
RESID 71 (Y): CA 56.300 56.300 57.089 -0.789
RESID 71 (Y): CB 42.200 42.200 42.831 -0.631
RESID 71 (Y): H 8.450 8.450 8.213 0.237
RESID 72 (C): N 119.800 119.800 121.059 -1.259
RESID 72 (C): HA 4.900 4.900 4.378 0.522
RESID 72 (C): CA 53.400 53.400 60.468 -7.068
RESID 72 (C): CB 37.200 37.200 28.299 8.901
RESID 72 (C): H 9.330 9.330 8.701 0.629
RESID 73 (T): N 112.700 112.700 113.381 -0.681
RESID 73 (T): HA 4.430 4.430 4.395 0.035
RESID 73 (T): CA 62.300 62.300 61.933 0.367
RESID 73 (T): CB 71.300 71.300 70.008 1.292
RESID 73 (T): H 9.980 9.980 8.652 1.328
RESID 74 (G): N 111.500 111.500 111.077 0.423
RESID 74 (G): CA 45.300 45.300 46.449 -1.149
RESID 74 (G): H 8.580 8.580 8.164 0.416
RESID 75 (K): N 115.900 115.900 117.211 -1.311
RESID 75 (K): HA 4.140 4.140 4.577 -0.437
RESID 75 (K): CA 54.800 54.800 55.637 -0.837
RESID 75 (K): CB 34.200 34.200 33.928 0.272
RESID 75 (K): H 7.900 7.900 7.694 0.206
RESID 76 (S): N 111.000 111.000 112.639 -1.639
RESID 76 (S): HA 4.160 4.160 3.830 0.330
RESID 76 (S): CA 61.400 61.400 56.959 4.441
RESID 76 (S): CB 64.300 64.300 63.864 0.436
RESID 76 (S): H 6.520 6.520 6.953 -0.433
RESID 77 (S): N 117.100 117.100 115.708 1.392
RESID 77 (S): HA 4.220 4.220 4.654 -0.434
RESID 77 (S): CA 59.800 59.800 57.914 1.885
RESID 77 (S): CB 64.400 64.400 63.687 0.713
RESID 77 (S): H 9.030 9.030 8.364 0.666
RESID 78 (D): N 122.100 122.100 123.130 -1.030
RESID 78 (D): HA 4.930 4.930 4.761 0.169
RESID 78 (D): CA 52.400 52.400 54.371 -1.971
RESID 78 (D): CB 40.800 40.800 44.075 -3.275
RESID 78 (D): H 8.340 8.340 7.280 1.060
RESID 79 (C): N 122.200 122.200 121.930 0.270
RESID 79 (C): HA 5.320 5.320 4.923 0.397
RESID 79 (C): CA 52.000 52.000 55.668 -3.668
RESID 79 (C): CB 39.300 39.300 28.114 11.185
RESID 79 (C): H 8.960 8.960 8.352 0.608
RESID 80 (P): HA 4.410 4.410 4.585 -0.175
RESID 80 (P): CA 63.500 63.500 62.736 0.764
RESID 80 (P): CB 32.400 32.400 32.843 -0.443
RESID 81 (W): N 120.500 120.500 121.172 -0.672
RESID 81 (W): HA 4.550 4.550 4.594 -0.044
RESID 81 (W): CA 56.400 56.400 54.507 1.893
RESID 81 (W): CB 29.500 29.500 28.914 0.586
RESID 81 (W): H 8.400 8.400 8.445 -0.045
RESID 82 (N): N 120.400 120.400 116.727 3.673
RESID 82 (N): HA 4.750 4.750 4.394 0.356
RESID 82 (N): CA 53.100 53.100 54.124 -1.024
RESID 82 (N): CB 39.000 39.000 37.499 1.501
RESID 82 (N): H 8.040 8.040 8.597 -0.557
N HA C CA CB H
RESID 3 (P): ----- 0.003 ----- 0.345 -0.486 -----
RESID 4 (V): -1.592 -0.189 ----- 1.013 2.752 -0.051
RESID 5 (C): -6.488 0.243 ----- -5.106 ----- -0.148
RESID 6 (G): -2.756 ----- ----- 1.613 ----- 0.091
RESID 7 (N): 3.015 0.375 ----- -1.183 -0.536 0.060
RESID 8 (K): -0.869 0.115 ----- -0.458 1.755 -0.260
RESID 9 (I): 14.622 0.235 ----- -0.640 0.302 0.143
RESID 10 (L): 4.624 -0.064 ----- -0.086 1.483 -0.135
RESID 11 (E): 7.334 0.364 ----- -1.230 0.682 0.327
RESID 12 (Q): 2.379 -0.226 ----- 1.309 -0.858 0.491
RESID 13 (G): 4.124 ----- ----- 0.024 ----- 0.198
RESID 14 (E): 7.807 0.338 ----- -1.091 0.513 0.210
RESID 15 (D): -3.751 0.498 ----- -3.640 -1.928 -0.182
RESID 16 (C): ----- 0.016 ----- ----- ----- 0.693
RESID 17 (D): -7.117 0.317 ----- -2.302 -0.867 -0.619
RESID 18 (C): ----- 0.761 ----- ----- 14.956 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.485
RESID 20 (S): ----- 0.496 ----- -0.817 0.394 -0.571
RESID 21 (P): ----- -0.024 ----- -1.328 0.475 -----
RESID 22 (A): 2.878 0.112 ----- -0.040 -0.502 0.172
RESID 23 (N): 3.332 -0.311 ----- 0.173 -1.051 -0.158
RESID 24 (C): ----- 0.535 ----- ----- ----- 0.964
RESID 25 (Q): ----- 0.497 ----- ----- ----- 0.004
RESID 26 (D): ----- -0.017 ----- ----- ----- 0.146
RESID 27 (R): ----- 0.491 ----- -3.589 ----- 0.023
RESID 28 (C): ----- -0.713 ----- -1.684 -7.367 0.682
RESID 29 (C): -6.934 0.171 ----- -2.698 ----- -0.032
RESID 30 (N): ----- -0.152 ----- ----- -1.331 0.853
RESID 31 (A): 3.020 -0.204 ----- -0.388 -0.235 0.394
RESID 32 (A): -1.660 0.033 ----- 0.146 0.362 -0.169
RESID 33 (T): -5.244 0.046 ----- -0.161 0.715 0.041
RESID 34 (C): 2.754 -0.106 ----- -3.275 ----- 0.636
RESID 35 (K): -2.083 0.203 ----- -1.377 0.551 -0.141
RESID 36 (L): -3.848 0.309 ----- ----- 0.913 -0.128
RESID 37 (T): ----- -0.129 ----- -1.028 -0.911 0.552
RESID 38 (P): ----- 0.198 ----- 0.402 -0.118 -----
RESID 39 (G): 0.950 ----- ----- 0.216 ----- 0.177
RESID 40 (S): -1.775 -0.458 ----- 1.824 -0.037 0.612
RESID 41 (Q): -5.102 0.152 ----- -1.361 2.808 1.090
RESID 42 (C): 3.239 0.040 ----- -3.508 15.579 0.512
RESID 43 (N): -5.884 0.180 ----- -0.967 -2.126 -0.036
RESID 44 (Y): -0.158 0.084 ----- -1.611 -0.136 0.462
RESID 45 (G): -0.219 ----- ----- -0.884 ----- 0.165
RESID 46 (E): 0.786 0.259 ----- -1.500 -0.913 0.551
RESID 47 (C): -6.855 -0.008 ----- -0.361 15.917 0.917
RESID 48 (C): 0.109 -0.290 ----- -3.564 15.045 -0.032
RESID 49 (D): 3.884 0.063 ----- -0.356 -0.128 0.564
RESID 50 (Q): 6.646 0.024 ----- -0.090 0.453 0.895
RESID 51 (C): -7.931 0.528 ----- ----- 18.302 -0.050
RESID 52 (R): 5.640 0.384 ----- 0.862 -1.525 0.835
RESID 53 (F): 1.017 -0.332 ----- 0.807 -1.746 0.026
RESID 54 (K): -0.966 -0.042 ----- 0.817 1.650 0.304
RESID 55 (K): -5.806 0.086 ----- -0.539 0.257 0.119
RESID 56 (A): -0.494 -0.180 ----- -1.156 -0.363 0.439
RESID 57 (G): -1.391 ----- ----- 0.227 ----- 0.021
RESID 58 (T): -3.220 -0.085 ----- -0.508 0.327 -0.100
RESID 59 (V): 2.909 0.041 ----- 0.865 -0.313 0.464
RESID 60 (C): -4.372 0.452 ----- -3.567 15.627 0.908
RESID 61 (R): 5.740 -0.274 ----- 1.279 -1.963 0.182
RESID 62 (I): 10.302 -0.526 ----- -0.956 -1.983 0.028
RESID 63 (A): -3.119 -0.116 ----- -2.352 1.646 -0.459
RESID 64 (R): -0.452 -0.170 ----- 0.245 0.021 -0.553
RESID 65 (G): -2.349 ----- ----- 0.538 ----- -0.287
RESID 66 (D): 1.666 0.121 ----- -0.435 -2.736 1.188
RESID 67 (W): -3.010 -0.297 ----- -0.681 -0.401 0.366
RESID 68 (N): 0.946 -0.172 ----- -0.898 -1.133 -0.694
RESID 69 (D): 0.295 0.077 ----- -3.150 -3.290 -0.267
RESID 70 (D): -0.208 -0.179 ----- -0.396 -0.371 0.059
RESID 71 (Y): -4.491 0.191 ----- -0.789 -0.631 0.237
RESID 72 (C): -1.259 0.522 ----- -7.068 8.901 0.629
RESID 73 (T): -0.681 0.035 ----- 0.367 1.292 1.328
RESID 74 (G): 0.423 ----- ----- -1.149 ----- 0.416
RESID 75 (K): -1.311 -0.437 ----- -0.837 0.272 0.206
RESID 76 (S): -1.639 0.330 ----- 4.441 0.436 -0.433
RESID 77 (S): 1.392 -0.434 ----- 1.885 0.713 0.666
RESID 78 (D): -1.030 0.169 ----- -1.971 -3.275 1.060
RESID 79 (C): 0.270 0.397 ----- -3.668 11.185 0.608
RESID 80 (P): ----- -0.175 ----- 0.764 -0.443 -----
RESID 81 (W): -0.672 -0.044 ----- 1.893 0.586 -0.045
RESID 82 (N): 3.673 0.356 ----- -1.024 1.501 -0.557
DATA CS_STAT_INFO N RMS: 4.291 ppm Count: 65 Average Difference: 0.015 +/- 4.324 ppm
DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 89 Average Difference: -0.111 +/- 0.313 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.927 ppm Count: 72 Average Difference: 0.774 +/- 1.778 ppm
DATA CS_STAT_INFO CB RMS: 5.377 ppm Count: 65 Average Difference: -1.501 +/- 5.203 ppm
DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 75 Average Difference: -0.215 +/- 0.461 ppm
############################################################################
For conformer 27:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.737 0.083
RESID 2 (P): CA 61.900 61.900 61.887 0.013
RESID 2 (P): CB 30.700 30.700 31.767 -1.067
RESID 3 (P): HA 4.540 4.540 4.467 0.073
RESID 3 (P): CA 62.900 62.900 62.508 0.392
RESID 3 (P): CB 32.100 32.100 32.758 -0.658
RESID 4 (V): N 121.900 121.900 124.816 -2.916
RESID 4 (V): HA 4.200 4.200 4.104 0.096
RESID 4 (V): CA 62.300 62.300 62.160 0.140
RESID 4 (V): CB 32.800 32.800 31.873 0.926
RESID 4 (V): H 8.330 8.330 8.418 -0.088
RESID 5 (C): N 120.900 120.900 127.296 -6.396
RESID 5 (C): HA 4.700 4.700 4.400 0.300
RESID 5 (C): CA 53.600 53.600 59.120 -5.521
RESID 5 (C): H 8.500 8.500 8.612 -0.112
RESID 6 (G): N 110.200 110.200 113.459 -3.259
RESID 6 (G): CA 46.300 46.300 44.652 1.648
RESID 6 (G): H 8.490 8.490 8.358 0.132
RESID 7 (N): N 120.100 120.100 116.942 3.158
RESID 7 (N): HA 4.730 4.730 4.343 0.388
RESID 7 (N): CA 53.200 53.200 53.884 -0.684
RESID 7 (N): CB 38.700 38.700 39.055 -0.355
RESID 7 (N): H 8.320 8.320 8.345 -0.025
RESID 8 (K): N 121.300 121.300 122.570 -1.270
RESID 8 (K): HA 4.340 4.340 4.097 0.243
RESID 8 (K): CA 56.600 56.600 56.554 0.046
RESID 8 (K): CB 32.900 32.900 31.061 1.839
RESID 8 (K): H 8.260 8.260 8.487 -0.227
RESID 9 (I): N 136.600 136.600 121.449 15.151
RESID 9 (I): HA 4.140 4.140 3.924 0.216
RESID 9 (I): CA 61.300 61.300 61.860 -0.560
RESID 9 (I): CB 38.200 38.200 37.958 0.242
RESID 9 (I): H 8.150 8.150 7.761 0.389
RESID 10 (L): N 125.700 125.700 121.349 4.351
RESID 10 (L): HA 4.420 4.420 4.478 -0.058
RESID 10 (L): CA 55.200 55.200 55.186 0.014
RESID 10 (L): CB 42.300 42.300 40.662 1.638
RESID 10 (L): H 8.230 8.230 8.459 -0.229
RESID 11 (E): N 120.600 120.600 115.582 5.018
RESID 11 (E): HA 4.470 4.470 4.160 0.310
RESID 11 (E): CA 55.500 55.500 56.495 -0.995
RESID 11 (E): CB 28.900 28.900 28.689 0.211
RESID 11 (E): H 8.250 8.250 8.051 0.199
RESID 12 (Q): N 121.600 121.600 116.988 4.612
RESID 12 (Q): HA 4.350 4.350 4.720 -0.370
RESID 12 (Q): CA 56.600 56.600 54.911 1.689
RESID 12 (Q): CB 29.200 29.200 28.850 0.350
RESID 12 (Q): H 8.460 8.460 7.856 0.604
RESID 13 (G): N 110.700 110.700 109.448 1.252
RESID 13 (G): CA 45.700 45.700 47.756 -2.056
RESID 13 (G): H 8.660 8.660 8.694 -0.034
RESID 14 (E): N 118.900 118.900 115.820 3.080
RESID 14 (E): HA 4.530 4.530 4.380 0.150
RESID 14 (E): CA 55.600 55.600 55.185 0.415
RESID 14 (E): CB 29.700 29.700 28.172 1.528
RESID 14 (E): H 8.230 8.230 8.079 0.151
RESID 15 (D): N 118.400 118.400 121.343 -2.943
RESID 15 (D): HA 4.990 4.990 4.629 0.361
RESID 15 (D): CA 53.500 53.500 53.715 -0.215
RESID 15 (D): CB 39.700 39.700 40.510 -0.810
RESID 15 (D): H 8.330 8.330 7.552 0.778
RESID 16 (C): HA 4.340 4.340 4.297 0.043
RESID 16 (C): H 8.510 8.510 8.349 0.161
RESID 17 (D): N 116.700 116.700 123.047 -6.347
RESID 17 (D): HA 4.740 4.740 4.349 0.391
RESID 17 (D): CA 53.100 53.100 55.193 -2.093
RESID 17 (D): CB 38.600 38.600 40.180 -1.580
RESID 17 (D): H 8.180 8.180 8.723 -0.543
RESID 18 (C): HA 4.730 4.730 4.028 0.702
RESID 18 (C): CB 41.900 41.900 26.963 14.937
RESID 19 (G): H 8.220 8.220 8.493 -0.273
RESID 20 (S): HA 4.920 4.920 4.411 0.509
RESID 20 (S): CA 55.700 55.700 57.645 -1.945
RESID 20 (S): CB 63.500 63.500 63.006 0.494
RESID 20 (S): H 7.830 7.830 8.418 -0.588
RESID 21 (P): HA 4.240 4.240 4.144 0.096
RESID 21 (P): CA 63.400 63.400 65.136 -1.736
RESID 21 (P): CB 31.800 31.800 31.525 0.275
RESID 22 (A): N 119.900 119.900 116.416 3.484
RESID 22 (A): HA 4.220 4.220 4.047 0.173
RESID 22 (A): CA 54.200 54.200 54.215 -0.015
RESID 22 (A): CB 18.500 18.500 18.511 -0.011
RESID 22 (A): H 8.180 8.180 8.389 -0.209
RESID 23 (N): N 116.300 116.300 112.807 3.493
RESID 23 (N): HA 4.670 4.670 4.866 -0.196
RESID 23 (N): CA 53.200 53.200 53.378 -0.178
RESID 23 (N): CB 39.300 39.300 40.765 -1.465
RESID 23 (N): H 7.960 7.960 8.225 -0.265
RESID 24 (C): HA 4.720 4.720 4.243 0.477
RESID 24 (C): H 8.510 8.510 7.778 0.732
RESID 25 (Q): HA 4.460 4.460 3.888 0.573
RESID 25 (Q): H 8.320 8.320 8.789 -0.469
RESID 26 (D): HA 4.740 4.740 4.465 0.275
RESID 26 (D): H 8.580 8.580 8.185 0.395
RESID 27 (R): HA 4.680 4.680 4.280 0.400
RESID 27 (R): CA 54.700 54.700 56.847 -2.147
RESID 27 (R): H 8.550 8.550 7.776 0.774
RESID 28 (C): HA 4.120 4.120 4.800 -0.680
RESID 28 (C): CA 54.400 54.400 56.329 -1.929
RESID 28 (C): CB 19.000 19.000 24.999 -5.999
RESID 28 (C): H 8.910 8.910 8.684 0.226
RESID 29 (C): N 113.300 113.300 121.462 -8.162
RESID 29 (C): HA 5.010 5.010 4.592 0.418
RESID 29 (C): CA 54.300 54.300 58.854 -4.554
RESID 29 (C): H 7.730 7.730 7.410 0.320
RESID 30 (N): HA 4.730 4.730 4.987 -0.257
RESID 30 (N): CB 38.700 38.700 39.420 -0.720
RESID 30 (N): H 8.870 8.870 8.345 0.525
RESID 31 (A): N 129.400 129.400 126.767 2.633
RESID 31 (A): HA 4.120 4.120 4.317 -0.197
RESID 31 (A): CA 54.400 54.400 54.334 0.066
RESID 31 (A): CB 19.000 19.000 19.043 -0.043
RESID 31 (A): H 8.890 8.890 8.406 0.484
RESID 32 (A): N 116.400 116.400 119.202 -2.802
RESID 32 (A): HA 4.340 4.340 4.215 0.125
RESID 32 (A): CA 53.800 53.800 53.560 0.240
RESID 32 (A): CB 19.100 19.100 19.016 0.084
RESID 32 (A): H 8.250 8.250 8.338 -0.088
RESID 33 (T): N 104.300 104.300 110.034 -5.734
RESID 33 (T): HA 4.430 4.430 4.384 0.046
RESID 33 (T): CA 60.500 60.500 60.767 -0.267
RESID 33 (T): CB 70.600 70.600 69.336 1.264
RESID 33 (T): H 7.320 7.320 7.482 -0.162
RESID 34 (C): N 123.400 123.400 120.699 2.701
RESID 34 (C): HA 4.170 4.170 4.282 -0.112
RESID 34 (C): CA 56.500 56.500 59.865 -3.365
RESID 34 (C): H 8.710 8.710 7.953 0.757
RESID 35 (K): N 116.900 116.900 119.467 -2.567
RESID 35 (K): HA 4.960 4.960 4.433 0.527
RESID 35 (K): CA 53.900 53.900 55.413 -1.513
RESID 35 (K): CB 35.900 35.900 35.448 0.452
RESID 35 (K): H 7.450 7.450 7.739 -0.289
RESID 36 (L): N 119.300 119.300 123.852 -4.552
RESID 36 (L): HA 4.800 4.800 4.439 0.361
RESID 36 (L): CB 42.400 42.400 41.135 1.265
RESID 36 (L): H 8.290 8.290 8.240 0.050
RESID 37 (T): HA 4.340 4.340 4.549 -0.209
RESID 37 (T): CA 60.200 60.200 60.851 -0.651
RESID 37 (T): CB 67.700 67.700 68.611 -0.911
RESID 37 (T): H 8.380 8.380 7.816 0.564
RESID 38 (P): HA 4.380 4.380 4.256 0.124
RESID 38 (P): CA 64.800 64.800 64.564 0.236
RESID 38 (P): CB 31.500 31.500 31.732 -0.232
RESID 39 (G): N 113.300 113.300 110.800 2.500
RESID 39 (G): CA 45.100 45.100 44.864 0.236
RESID 39 (G): H 8.830 8.830 8.561 0.269
RESID 40 (S): N 116.700 116.700 117.602 -0.902
RESID 40 (S): HA 4.610 4.610 4.810 -0.200
RESID 40 (S): CA 58.800 58.800 56.905 1.895
RESID 40 (S): CB 63.800 63.800 63.726 0.074
RESID 40 (S): H 8.280 8.280 7.642 0.638
RESID 41 (Q): N 120.600 120.600 126.570 -5.970
RESID 41 (Q): HA 4.110 4.110 3.981 0.129
RESID 41 (Q): CA 55.200 55.200 57.041 -1.841
RESID 41 (Q): CB 31.100 31.100 28.688 2.412
RESID 41 (Q): H 9.190 9.190 8.007 1.183
RESID 42 (C): N 113.200 113.200 110.490 2.710
RESID 42 (C): HA 4.630 4.630 4.560 0.070
RESID 42 (C): CA 53.700 53.700 57.576 -3.876
RESID 42 (C): CB 45.500 45.500 29.626 15.874
RESID 42 (C): H 7.710 7.710 7.302 0.408
RESID 43 (N): N 114.200 114.200 119.298 -5.098
RESID 43 (N): HA 4.940 4.940 4.776 0.164
RESID 43 (N): CA 53.000 53.000 53.682 -0.682
RESID 43 (N): CB 39.300 39.300 42.081 -2.781
RESID 43 (N): H 8.870 8.870 9.061 -0.191
RESID 44 (Y): N 118.400 118.400 118.001 0.399
RESID 44 (Y): HA 4.850 4.850 4.808 0.042
RESID 44 (Y): CA 55.300 55.300 56.728 -1.428
RESID 44 (Y): CB 40.700 40.700 40.623 0.076
RESID 44 (Y): H 7.840 7.840 8.301 -0.461
RESID 45 (G): N 110.600 110.600 112.254 -1.654
RESID 45 (G): CA 44.000 44.000 45.136 -1.137
RESID 45 (G): H 7.960 7.960 7.768 0.192
RESID 46 (E): N 120.700 120.700 119.766 0.934
RESID 46 (E): HA 4.280 4.280 4.194 0.086
RESID 46 (E): CA 58.500 58.500 58.377 0.123
RESID 46 (E): CB 29.300 29.300 29.895 -0.595
RESID 46 (E): H 9.160 9.160 8.634 0.526
RESID 47 (C): N 112.400 112.400 118.748 -6.348
RESID 47 (C): HA 4.850 4.850 4.544 0.306
RESID 47 (C): CA 57.100 57.100 58.272 -1.172
RESID 47 (C): CB 41.200 41.200 25.687 15.513
RESID 47 (C): H 8.510 8.510 7.455 1.055
RESID 48 (C): N 123.200 123.200 120.391 2.809
RESID 48 (C): HA 5.160 5.160 5.037 0.123
RESID 48 (C): CA 54.700 54.700 59.269 -4.569
RESID 48 (C): CB 45.700 45.700 28.010 17.690
RESID 48 (C): H 7.810 7.810 7.529 0.281
RESID 49 (D): N 127.400 127.400 125.444 1.956
RESID 49 (D): HA 4.890 4.890 4.778 0.112
RESID 49 (D): CA 53.500 53.500 54.374 -0.874
RESID 49 (D): CB 42.400 42.400 43.246 -0.846
RESID 49 (D): H 9.670 9.670 9.007 0.663
RESID 50 (Q): N 127.000 127.000 123.340 3.660
RESID 50 (Q): HA 3.940 3.940 4.004 -0.064
RESID 50 (Q): CA 56.800 56.800 56.596 0.204
RESID 50 (Q): CB 26.500 26.500 26.966 -0.466
RESID 50 (Q): H 9.450 9.450 8.654 0.796
RESID 51 (C): N 106.100 106.100 112.491 -6.391
RESID 51 (C): HA 4.760 4.760 4.344 0.416
RESID 51 (C): CB 43.200 43.200 25.266 17.934
RESID 51 (C): H 8.700 8.700 8.583 0.117
RESID 52 (R): N 121.000 121.000 115.722 5.278
RESID 52 (R): HA 4.690 4.690 4.463 0.227
RESID 52 (R): CA 55.400 55.400 53.756 1.644
RESID 52 (R): CB 33.100 33.100 33.760 -0.660
RESID 52 (R): H 7.960 7.960 7.130 0.830
RESID 53 (F): N 120.300 120.300 121.020 -0.720
RESID 53 (F): HA 5.050 5.050 5.195 -0.145
RESID 53 (F): CA 56.100 56.100 55.980 0.120
RESID 53 (F): CB 38.200 38.200 39.244 -1.044
RESID 53 (F): H 8.400 8.400 8.334 0.066
RESID 54 (K): N 123.300 123.300 125.384 -2.084
RESID 54 (K): HA 4.250 4.250 4.161 0.089
RESID 54 (K): CA 57.500 57.500 56.264 1.236
RESID 54 (K): CB 34.300 34.300 32.044 2.256
RESID 54 (K): H 8.540 8.540 8.284 0.256
RESID 55 (K): N 119.400 119.400 125.137 -5.737
RESID 55 (K): HA 4.110 4.110 3.978 0.132
RESID 55 (K): CA 56.500 56.500 56.566 -0.066
RESID 55 (K): CB 33.400 33.400 33.225 0.175
RESID 55 (K): H 8.440 8.440 8.416 0.024
RESID 56 (A): N 126.700 126.700 128.362 -1.662
RESID 56 (A): HA 3.920 3.920 3.972 -0.052
RESID 56 (A): CA 52.900 52.900 53.719 -0.819
RESID 56 (A): CB 18.100 18.100 18.343 -0.243
RESID 56 (A): H 8.930 8.930 8.693 0.237
RESID 57 (G): N 109.300 109.300 111.313 -2.013
RESID 57 (G): CA 45.100 45.100 44.845 0.255
RESID 57 (G): H 8.460 8.460 8.421 0.039
RESID 58 (T): N 117.200 117.200 119.806 -2.606
RESID 58 (T): HA 4.260 4.260 4.448 -0.188
RESID 58 (T): CA 63.300 63.300 63.188 0.112
RESID 58 (T): CB 69.600 69.600 68.714 0.886
RESID 58 (T): H 7.660 7.660 7.797 -0.137
RESID 59 (V): N 130.400 130.400 127.729 2.671
RESID 59 (V): HA 3.900 3.900 3.575 0.325
RESID 59 (V): CA 64.400 64.400 63.047 1.353
RESID 59 (V): CB 31.900 31.900 31.610 0.290
RESID 59 (V): H 9.190 9.190 8.875 0.315
RESID 60 (C): N 121.800 121.800 126.208 -4.408
RESID 60 (C): HA 5.050 5.050 4.608 0.442
RESID 60 (C): CA 54.400 54.400 58.256 -3.856
RESID 60 (C): CB 43.000 43.000 28.084 14.916
RESID 60 (C): H 9.130 9.130 8.375 0.755
RESID 61 (R): N 124.100 124.100 117.210 6.890
RESID 61 (R): HA 4.360 4.360 4.643 -0.283
RESID 61 (R): CA 56.800 56.800 54.972 1.828
RESID 61 (R): CB 32.800 32.800 33.707 -0.907
RESID 61 (R): H 7.580 7.580 7.373 0.207
RESID 62 (I): N 126.200 126.200 116.302 9.898
RESID 62 (I): HA 4.090 4.090 4.496 -0.406
RESID 62 (I): CA 60.300 60.300 60.845 -0.545
RESID 62 (I): CB 38.700 38.700 41.380 -2.680
RESID 62 (I): H 8.490 8.490 8.341 0.149
RESID 63 (A): N 129.400 129.400 132.080 -2.680
RESID 63 (A): HA 4.310 4.310 4.340 -0.030
RESID 63 (A): CA 51.900 51.900 54.466 -2.566
RESID 63 (A): CB 20.600 20.600 19.518 1.082
RESID 63 (A): H 8.100 8.100 8.701 -0.601
RESID 64 (R): N 120.500 120.500 120.357 0.143
RESID 64 (R): HA 4.290 4.290 4.528 -0.238
RESID 64 (R): CA 56.200 56.200 55.898 0.302
RESID 64 (R): CB 30.500 30.500 30.499 0.001
RESID 64 (R): H 8.140 8.140 8.771 -0.631
RESID 65 (G): N 110.500 110.500 111.863 -1.363
RESID 65 (G): CA 45.100 45.100 44.622 0.478
RESID 65 (G): H 8.040 8.040 8.341 -0.301
RESID 66 (D): N 120.700 120.700 119.604 1.096
RESID 66 (D): HA 4.610 4.610 4.429 0.181
RESID 66 (D): CA 53.300 53.300 53.542 -0.242
RESID 66 (D): CB 37.600 37.600 40.136 -2.536
RESID 66 (D): H 8.380 8.380 7.191 1.189
RESID 67 (W): N 120.100 120.100 123.365 -3.265
RESID 67 (W): HA 4.760 4.760 4.999 -0.239
RESID 67 (W): CA 57.200 57.200 57.940 -0.740
RESID 67 (W): CB 29.100 29.100 29.338 -0.238
RESID 67 (W): H 7.950 7.950 7.798 0.152
RESID 68 (N): N 118.400 118.400 117.577 0.823
RESID 68 (N): HA 4.790 4.790 4.940 -0.150
RESID 68 (N): CA 52.800 52.800 53.865 -1.065
RESID 68 (N): CB 39.300 39.300 40.306 -1.006
RESID 68 (N): H 8.180 8.180 8.623 -0.443
RESID 69 (D): N 118.500 118.500 118.923 -0.423
RESID 69 (D): HA 4.620 4.620 4.417 0.203
RESID 69 (D): CA 53.200 53.200 56.080 -2.880
RESID 69 (D): CB 38.000 38.000 41.192 -3.192
RESID 69 (D): H 8.130 8.130 8.603 -0.473
RESID 70 (D): N 120.500 120.500 121.185 -0.685
RESID 70 (D): HA 5.100 5.100 5.029 0.071
RESID 70 (D): CA 52.500 52.500 53.609 -1.109
RESID 70 (D): CB 42.600 42.600 42.052 0.548
RESID 70 (D): H 8.140 8.140 8.181 -0.041
RESID 71 (Y): N 118.900 118.900 124.087 -5.187
RESID 71 (Y): HA 5.210 5.210 4.872 0.338
RESID 71 (Y): CA 56.300 56.300 57.141 -0.841
RESID 71 (Y): CB 42.200 42.200 42.873 -0.673
RESID 71 (Y): H 8.450 8.450 8.290 0.160
RESID 72 (C): N 119.800 119.800 121.309 -1.509
RESID 72 (C): HA 4.900 4.900 4.406 0.494
RESID 72 (C): CA 53.400 53.400 59.425 -6.025
RESID 72 (C): CB 37.200 37.200 28.934 8.266
RESID 72 (C): H 9.330 9.330 8.516 0.814
RESID 73 (T): N 112.700 112.700 114.595 -1.895
RESID 73 (T): HA 4.430 4.430 4.405 0.025
RESID 73 (T): CA 62.300 62.300 61.433 0.867
RESID 73 (T): CB 71.300 71.300 69.840 1.460
RESID 73 (T): H 9.980 9.980 8.750 1.230
RESID 74 (G): N 111.500 111.500 111.889 -0.389
RESID 74 (G): CA 45.300 45.300 46.638 -1.337
RESID 74 (G): H 8.580 8.580 7.784 0.796
RESID 75 (K): N 115.900 115.900 116.328 -0.428
RESID 75 (K): HA 4.140 4.140 4.618 -0.478
RESID 75 (K): CA 54.800 54.800 55.844 -1.044
RESID 75 (K): CB 34.200 34.200 33.699 0.501
RESID 75 (K): H 7.900 7.900 7.558 0.342
RESID 76 (S): N 111.000 111.000 113.278 -2.278
RESID 76 (S): HA 4.160 4.160 3.953 0.207
RESID 76 (S): CA 61.400 61.400 56.502 4.898
RESID 76 (S): CB 64.300 64.300 64.988 -0.688
RESID 76 (S): H 6.520 6.520 6.855 -0.335
RESID 77 (S): N 117.100 117.100 114.460 2.640
RESID 77 (S): HA 4.220 4.220 4.274 -0.054
RESID 77 (S): CA 59.800 59.800 58.699 1.101
RESID 77 (S): CB 64.400 64.400 63.733 0.667
RESID 77 (S): H 9.030 9.030 8.270 0.760
RESID 78 (D): N 122.100 122.100 121.810 0.290
RESID 78 (D): HA 4.930 4.930 4.734 0.196
RESID 78 (D): CA 52.400 52.400 53.955 -1.555
RESID 78 (D): CB 40.800 40.800 43.935 -3.135
RESID 78 (D): H 8.340 8.340 7.592 0.748
RESID 79 (C): N 122.200 122.200 123.711 -1.511
RESID 79 (C): HA 5.320 5.320 4.750 0.570
RESID 79 (C): CA 52.000 52.000 55.593 -3.593
RESID 79 (C): CB 39.300 39.300 27.254 12.046
RESID 79 (C): H 8.960 8.960 8.523 0.437
RESID 80 (P): HA 4.410 4.410 4.065 0.345
RESID 80 (P): CA 63.500 63.500 62.904 0.596
RESID 80 (P): CB 32.400 32.400 32.719 -0.319
RESID 81 (W): N 120.500 120.500 121.315 -0.815
RESID 81 (W): HA 4.550 4.550 4.244 0.306
RESID 81 (W): CA 56.400 56.400 58.059 -1.659
RESID 81 (W): CB 29.500 29.500 28.568 0.932
RESID 81 (W): H 8.400 8.400 7.544 0.856
RESID 82 (N): N 120.400 120.400 113.316 7.084
RESID 82 (N): HA 4.750 4.750 4.409 0.341
RESID 82 (N): CA 53.100 53.100 53.978 -0.878
RESID 82 (N): CB 39.000 39.000 36.697 2.303
RESID 82 (N): H 8.040 8.040 8.328 -0.287
N HA C CA CB H
RESID 3 (P): ----- 0.073 ----- 0.392 -0.658 -----
RESID 4 (V): -2.916 0.096 ----- 0.140 0.926 -0.088
RESID 5 (C): -6.396 0.300 ----- -5.521 ----- -0.112
RESID 6 (G): -3.259 ----- ----- 1.648 ----- 0.132
RESID 7 (N): 3.158 0.388 ----- -0.684 -0.355 -0.025
RESID 8 (K): -1.270 0.243 ----- 0.046 1.839 -0.227
RESID 9 (I): 15.151 0.216 ----- -0.560 0.242 0.389
RESID 10 (L): 4.351 -0.058 ----- 0.014 1.638 -0.229
RESID 11 (E): 5.018 0.310 ----- -0.995 0.211 0.199
RESID 12 (Q): 4.612 -0.370 ----- 1.689 0.350 0.604
RESID 13 (G): 1.252 ----- ----- -2.056 ----- -0.034
RESID 14 (E): 3.080 0.150 ----- 0.415 1.528 0.151
RESID 15 (D): -2.943 0.361 ----- -0.215 -0.810 0.778
RESID 16 (C): ----- 0.043 ----- ----- ----- 0.161
RESID 17 (D): -6.347 0.391 ----- -2.093 -1.580 -0.543
RESID 18 (C): ----- 0.702 ----- ----- 14.937 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.273
RESID 20 (S): ----- 0.509 ----- -1.945 0.494 -0.588
RESID 21 (P): ----- 0.096 ----- -1.736 0.275 -----
RESID 22 (A): 3.484 0.173 ----- -0.015 -0.011 -0.209
RESID 23 (N): 3.493 -0.196 ----- -0.178 -1.465 -0.265
RESID 24 (C): ----- 0.477 ----- ----- ----- 0.732
RESID 25 (Q): ----- 0.573 ----- ----- ----- -0.469
RESID 26 (D): ----- 0.275 ----- ----- ----- 0.395
RESID 27 (R): ----- 0.400 ----- -2.147 ----- 0.774
RESID 28 (C): ----- -0.680 ----- -1.929 -5.999 0.226
RESID 29 (C): -8.162 0.418 ----- -4.554 ----- 0.320
RESID 30 (N): ----- -0.257 ----- ----- -0.720 0.525
RESID 31 (A): 2.633 -0.197 ----- 0.066 -0.043 0.484
RESID 32 (A): -2.802 0.125 ----- 0.240 0.084 -0.088
RESID 33 (T): -5.734 0.046 ----- -0.267 1.264 -0.162
RESID 34 (C): 2.701 -0.112 ----- -3.365 ----- 0.757
RESID 35 (K): -2.567 0.527 ----- -1.513 0.452 -0.289
RESID 36 (L): -4.552 0.361 ----- ----- 1.265 0.050
RESID 37 (T): ----- -0.209 ----- -0.651 -0.911 0.564
RESID 38 (P): ----- 0.124 ----- 0.236 -0.232 -----
RESID 39 (G): 2.500 ----- ----- 0.236 ----- 0.269
RESID 40 (S): -0.902 -0.200 ----- 1.895 0.074 0.638
RESID 41 (Q): -5.970 0.129 ----- -1.841 2.412 1.183
RESID 42 (C): 2.710 0.070 ----- -3.876 15.874 0.408
RESID 43 (N): -5.098 0.164 ----- -0.682 -2.781 -0.191
RESID 44 (Y): 0.399 0.042 ----- -1.428 0.076 -0.461
RESID 45 (G): -1.654 ----- ----- -1.137 ----- 0.192
RESID 46 (E): 0.934 0.086 ----- 0.123 -0.595 0.526
RESID 47 (C): -6.348 0.306 ----- -1.172 15.513 1.055
RESID 48 (C): 2.809 0.123 ----- -4.569 17.690 0.281
RESID 49 (D): 1.956 0.112 ----- -0.874 -0.846 0.663
RESID 50 (Q): 3.660 -0.064 ----- 0.204 -0.466 0.796
RESID 51 (C): -6.391 0.416 ----- ----- 17.934 0.117
RESID 52 (R): 5.278 0.227 ----- 1.644 -0.660 0.830
RESID 53 (F): -0.720 -0.145 ----- 0.120 -1.044 0.066
RESID 54 (K): -2.084 0.089 ----- 1.236 2.256 0.256
RESID 55 (K): -5.737 0.132 ----- -0.066 0.175 0.024
RESID 56 (A): -1.662 -0.052 ----- -0.819 -0.243 0.237
RESID 57 (G): -2.013 ----- ----- 0.255 ----- 0.039
RESID 58 (T): -2.606 -0.188 ----- 0.112 0.886 -0.137
RESID 59 (V): 2.671 0.325 ----- 1.353 0.290 0.315
RESID 60 (C): -4.408 0.442 ----- -3.856 14.916 0.755
RESID 61 (R): 6.890 -0.283 ----- 1.828 -0.907 0.207
RESID 62 (I): 9.898 -0.406 ----- -0.545 -2.680 0.149
RESID 63 (A): -2.680 -0.030 ----- -2.566 1.082 -0.601
RESID 64 (R): 0.143 -0.238 ----- 0.302 0.001 -0.631
RESID 65 (G): -1.363 ----- ----- 0.478 ----- -0.301
RESID 66 (D): 1.096 0.181 ----- -0.242 -2.536 1.189
RESID 67 (W): -3.265 -0.239 ----- -0.740 -0.238 0.152
RESID 68 (N): 0.823 -0.150 ----- -1.065 -1.006 -0.443
RESID 69 (D): -0.423 0.203 ----- -2.880 -3.192 -0.473
RESID 70 (D): -0.685 0.071 ----- -1.109 0.548 -0.041
RESID 71 (Y): -5.187 0.338 ----- -0.841 -0.673 0.160
RESID 72 (C): -1.509 0.494 ----- -6.025 8.266 0.814
RESID 73 (T): -1.895 0.025 ----- 0.867 1.460 1.230
RESID 74 (G): -0.389 ----- ----- -1.337 ----- 0.796
RESID 75 (K): -0.428 -0.478 ----- -1.044 0.501 0.342
RESID 76 (S): -2.278 0.207 ----- 4.898 -0.688 -0.335
RESID 77 (S): 2.640 -0.054 ----- 1.101 0.667 0.760
RESID 78 (D): 0.290 0.196 ----- -1.555 -3.135 0.748
RESID 79 (C): -1.511 0.570 ----- -3.593 12.046 0.437
RESID 80 (P): ----- 0.345 ----- 0.596 -0.319 -----
RESID 81 (W): -0.815 0.306 ----- -1.659 0.932 0.856
RESID 82 (N): 7.084 0.341 ----- -0.878 2.303 -0.287
DATA CS_STAT_INFO N RMS: 4.220 ppm Count: 65 Average Difference: 0.219 +/- 4.248 ppm
DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 89 Average Difference: -0.156 +/- 0.287 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.952 ppm Count: 72 Average Difference: 0.759 +/- 1.811 ppm
DATA CS_STAT_INFO CB RMS: 5.425 ppm Count: 65 Average Difference: -1.624 +/- 5.217 ppm
DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 75 Average Difference: -0.216 +/- 0.468 ppm
############################################################################
For conformer 28:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.729 0.091
RESID 2 (P): CA 61.900 61.900 62.022 -0.121
RESID 2 (P): CB 30.700 30.700 31.589 -0.889
RESID 3 (P): HA 4.540 4.540 4.419 0.121
RESID 3 (P): CA 62.900 62.900 62.553 0.347
RESID 3 (P): CB 32.100 32.100 32.627 -0.527
RESID 4 (V): N 121.900 121.900 125.223 -3.323
RESID 4 (V): HA 4.200 4.200 4.109 0.091
RESID 4 (V): CA 62.300 62.300 62.759 -0.459
RESID 4 (V): CB 32.800 32.800 31.928 0.872
RESID 4 (V): H 8.330 8.330 8.362 -0.032
RESID 5 (C): N 120.900 120.900 128.443 -7.543
RESID 5 (C): HA 4.700 4.700 4.474 0.226
RESID 5 (C): CA 53.600 53.600 58.425 -4.825
RESID 5 (C): H 8.500 8.500 8.546 -0.046
RESID 6 (G): N 110.200 110.200 113.675 -3.475
RESID 6 (G): CA 46.300 46.300 44.691 1.609
RESID 6 (G): H 8.490 8.490 8.418 0.072
RESID 7 (N): N 120.100 120.100 116.675 3.425
RESID 7 (N): HA 4.730 4.730 4.315 0.415
RESID 7 (N): CA 53.200 53.200 54.117 -0.917
RESID 7 (N): CB 38.700 38.700 39.257 -0.557
RESID 7 (N): H 8.320 8.320 8.175 0.145
RESID 8 (K): N 121.300 121.300 124.521 -3.221
RESID 8 (K): HA 4.340 4.340 4.309 0.031
RESID 8 (K): CA 56.600 56.600 56.754 -0.154
RESID 8 (K): CB 32.900 32.900 31.709 1.191
RESID 8 (K): H 8.260 8.260 8.473 -0.213
RESID 9 (I): N 136.600 136.600 122.447 14.153
RESID 9 (I): HA 4.140 4.140 3.920 0.220
RESID 9 (I): CA 61.300 61.300 62.353 -1.053
RESID 9 (I): CB 38.200 38.200 38.008 0.192
RESID 9 (I): H 8.150 8.150 8.001 0.149
RESID 10 (L): N 125.700 125.700 119.530 6.170
RESID 10 (L): HA 4.420 4.420 4.453 -0.033
RESID 10 (L): CA 55.200 55.200 55.387 -0.187
RESID 10 (L): CB 42.300 42.300 41.355 0.945
RESID 10 (L): H 8.230 8.230 8.315 -0.085
RESID 11 (E): N 120.600 120.600 114.364 6.236
RESID 11 (E): HA 4.470 4.470 4.109 0.361
RESID 11 (E): CA 55.500 55.500 56.440 -0.940
RESID 11 (E): CB 28.900 28.900 28.463 0.437
RESID 11 (E): H 8.250 8.250 7.999 0.251
RESID 12 (Q): N 121.600 121.600 117.115 4.485
RESID 12 (Q): HA 4.350 4.350 4.648 -0.298
RESID 12 (Q): CA 56.600 56.600 55.302 1.298
RESID 12 (Q): CB 29.200 29.200 29.482 -0.282
RESID 12 (Q): H 8.460 8.460 7.558 0.902
RESID 13 (G): N 110.700 110.700 111.483 -0.783
RESID 13 (G): CA 45.700 45.700 46.095 -0.395
RESID 13 (G): H 8.660 8.660 8.685 -0.025
RESID 14 (E): N 118.900 118.900 118.078 0.822
RESID 14 (E): HA 4.530 4.530 4.265 0.265
RESID 14 (E): CA 55.600 55.600 58.260 -2.660
RESID 14 (E): CB 29.700 29.700 29.206 0.494
RESID 14 (E): H 8.230 8.230 8.262 -0.032
RESID 15 (D): N 118.400 118.400 122.455 -4.055
RESID 15 (D): HA 4.990 4.990 4.535 0.455
RESID 15 (D): CA 53.500 53.500 57.888 -4.388
RESID 15 (D): CB 39.700 39.700 41.559 -1.859
RESID 15 (D): H 8.330 8.330 8.283 0.047
RESID 16 (C): HA 4.340 4.340 4.526 -0.186
RESID 16 (C): H 8.510 8.510 7.517 0.993
RESID 17 (D): N 116.700 116.700 120.200 -3.500
RESID 17 (D): HA 4.740 4.740 4.263 0.477
RESID 17 (D): CA 53.100 53.100 55.551 -2.451
RESID 17 (D): CB 38.600 38.600 39.195 -0.595
RESID 17 (D): H 8.180 8.180 8.833 -0.653
RESID 18 (C): HA 4.730 4.730 3.951 0.779
RESID 18 (C): CB 41.900 41.900 27.052 14.848
RESID 19 (G): H 8.220 8.220 8.646 -0.425
RESID 20 (S): HA 4.920 4.920 4.434 0.486
RESID 20 (S): CA 55.700 55.700 57.865 -2.165
RESID 20 (S): CB 63.500 63.500 62.770 0.730
RESID 20 (S): H 7.830 7.830 8.497 -0.667
RESID 21 (P): HA 4.240 4.240 4.147 0.093
RESID 21 (P): CA 63.400 63.400 65.046 -1.645
RESID 21 (P): CB 31.800 31.800 31.402 0.397
RESID 22 (A): N 119.900 119.900 116.871 3.029
RESID 22 (A): HA 4.220 4.220 4.078 0.142
RESID 22 (A): CA 54.200 54.200 53.898 0.302
RESID 22 (A): CB 18.500 18.500 18.654 -0.154
RESID 22 (A): H 8.180 8.180 8.308 -0.128
RESID 23 (N): N 116.300 116.300 113.297 3.003
RESID 23 (N): HA 4.670 4.670 4.980 -0.310
RESID 23 (N): CA 53.200 53.200 52.646 0.554
RESID 23 (N): CB 39.300 39.300 40.512 -1.212
RESID 23 (N): H 7.960 7.960 8.221 -0.261
RESID 24 (C): HA 4.720 4.720 4.274 0.446
RESID 24 (C): H 8.510 8.510 7.389 1.121
RESID 25 (Q): HA 4.460 4.460 3.971 0.489
RESID 25 (Q): H 8.320 8.320 8.514 -0.194
RESID 26 (D): HA 4.740 4.740 4.668 0.072
RESID 26 (D): H 8.580 8.580 8.172 0.408
RESID 27 (R): HA 4.680 4.680 4.386 0.294
RESID 27 (R): CA 54.700 54.700 56.275 -1.575
RESID 27 (R): H 8.550 8.550 8.123 0.427
RESID 28 (C): HA 4.120 4.120 4.562 -0.442
RESID 28 (C): CA 54.400 54.400 59.557 -5.157
RESID 28 (C): CB 19.000 19.000 26.241 -7.240
RESID 28 (C): H 8.910 8.910 8.614 0.296
RESID 29 (C): N 113.300 113.300 118.488 -5.188
RESID 29 (C): HA 5.010 5.010 4.567 0.443
RESID 29 (C): CA 54.300 54.300 57.597 -3.297
RESID 29 (C): H 7.730 7.730 7.706 0.024
RESID 30 (N): HA 4.730 4.730 4.919 -0.189
RESID 30 (N): CB 38.700 38.700 40.644 -1.944
RESID 30 (N): H 8.870 8.870 8.150 0.720
RESID 31 (A): N 129.400 129.400 127.189 2.211
RESID 31 (A): HA 4.120 4.120 4.359 -0.239
RESID 31 (A): CA 54.400 54.400 53.479 0.921
RESID 31 (A): CB 19.000 19.000 18.893 0.107
RESID 31 (A): H 8.890 8.890 8.919 -0.029
RESID 32 (A): N 116.400 116.400 119.936 -3.536
RESID 32 (A): HA 4.340 4.340 4.331 0.009
RESID 32 (A): CA 53.800 53.800 53.741 0.059
RESID 32 (A): CB 19.100 19.100 19.673 -0.573
RESID 32 (A): H 8.250 8.250 7.655 0.595
RESID 33 (T): N 104.300 104.300 111.053 -6.753
RESID 33 (T): HA 4.430 4.430 4.300 0.130
RESID 33 (T): CA 60.500 60.500 61.595 -1.095
RESID 33 (T): CB 70.600 70.600 69.802 0.798
RESID 33 (T): H 7.320 7.320 7.945 -0.625
RESID 34 (C): N 123.400 123.400 120.889 2.511
RESID 34 (C): HA 4.170 4.170 4.227 -0.057
RESID 34 (C): CA 56.500 56.500 60.123 -3.623
RESID 34 (C): H 8.710 8.710 8.187 0.523
RESID 35 (K): N 116.900 116.900 117.830 -0.930
RESID 35 (K): HA 4.960 4.960 4.778 0.182
RESID 35 (K): CA 53.900 53.900 55.513 -1.613
RESID 35 (K): CB 35.900 35.900 36.061 -0.161
RESID 35 (K): H 7.450 7.450 7.691 -0.241
RESID 36 (L): N 119.300 119.300 122.264 -2.964
RESID 36 (L): HA 4.800 4.800 4.332 0.468
RESID 36 (L): CB 42.400 42.400 41.184 1.216
RESID 36 (L): H 8.290 8.290 8.722 -0.432
RESID 37 (T): HA 4.340 4.340 4.338 0.002
RESID 37 (T): CA 60.200 60.200 61.024 -0.824
RESID 37 (T): CB 67.700 67.700 68.536 -0.836
RESID 37 (T): H 8.380 8.380 8.318 0.062
RESID 38 (P): HA 4.380 4.380 4.223 0.158
RESID 38 (P): CA 64.800 64.800 64.610 0.190
RESID 38 (P): CB 31.500 31.500 31.431 0.069
RESID 39 (G): N 113.300 113.300 111.107 2.193
RESID 39 (G): CA 45.100 45.100 45.165 -0.065
RESID 39 (G): H 8.830 8.830 8.568 0.262
RESID 40 (S): N 116.700 116.700 119.496 -2.796
RESID 40 (S): HA 4.610 4.610 4.360 0.250
RESID 40 (S): CA 58.800 58.800 58.827 -0.027
RESID 40 (S): CB 63.800 63.800 63.587 0.213
RESID 40 (S): H 8.280 8.280 7.757 0.523
RESID 41 (Q): N 120.600 120.600 123.390 -2.790
RESID 41 (Q): HA 4.110 4.110 4.044 0.066
RESID 41 (Q): CA 55.200 55.200 57.253 -2.053
RESID 41 (Q): CB 31.100 31.100 28.748 2.352
RESID 41 (Q): H 9.190 9.190 8.107 1.083
RESID 42 (C): N 113.200 113.200 113.999 -0.799
RESID 42 (C): HA 4.630 4.630 4.413 0.217
RESID 42 (C): CA 53.700 53.700 58.425 -4.725
RESID 42 (C): CB 45.500 45.500 29.413 16.087
RESID 42 (C): H 7.710 7.710 7.552 0.158
RESID 43 (N): N 114.200 114.200 120.099 -5.899
RESID 43 (N): HA 4.940 4.940 4.838 0.102
RESID 43 (N): CA 53.000 53.000 53.841 -0.841
RESID 43 (N): CB 39.300 39.300 40.997 -1.697
RESID 43 (N): H 8.870 8.870 8.640 0.230
RESID 44 (Y): N 118.400 118.400 118.234 0.166
RESID 44 (Y): HA 4.850 4.850 4.719 0.131
RESID 44 (Y): CA 55.300 55.300 57.118 -1.818
RESID 44 (Y): CB 40.700 40.700 40.339 0.361
RESID 44 (Y): H 7.840 7.840 7.332 0.508
RESID 45 (G): N 110.600 110.600 112.444 -1.844
RESID 45 (G): CA 44.000 44.000 45.036 -1.036
RESID 45 (G): H 7.960 7.960 7.838 0.122
RESID 46 (E): N 120.700 120.700 119.172 1.528
RESID 46 (E): HA 4.280 4.280 4.184 0.096
RESID 46 (E): CA 58.500 58.500 59.041 -0.541
RESID 46 (E): CB 29.300 29.300 29.910 -0.611
RESID 46 (E): H 9.160 9.160 8.676 0.484
RESID 47 (C): N 112.400 112.400 116.544 -4.144
RESID 47 (C): HA 4.850 4.850 4.749 0.101
RESID 47 (C): CA 57.100 57.100 57.795 -0.695
RESID 47 (C): CB 41.200 41.200 27.012 14.188
RESID 47 (C): H 8.510 8.510 7.517 0.993
RESID 48 (C): N 123.200 123.200 120.491 2.709
RESID 48 (C): HA 5.160 5.160 4.649 0.511
RESID 48 (C): CA 54.700 54.700 59.133 -4.433
RESID 48 (C): CB 45.700 45.700 27.558 18.142
RESID 48 (C): H 7.810 7.810 7.513 0.297
RESID 49 (D): N 127.400 127.400 124.187 3.213
RESID 49 (D): HA 4.890 4.890 4.755 0.135
RESID 49 (D): CA 53.500 53.500 54.618 -1.118
RESID 49 (D): CB 42.400 42.400 43.368 -0.968
RESID 49 (D): H 9.670 9.670 8.485 1.185
RESID 50 (Q): N 127.000 127.000 124.020 2.980
RESID 50 (Q): HA 3.940 3.940 3.990 -0.050
RESID 50 (Q): CA 56.800 56.800 56.885 -0.085
RESID 50 (Q): CB 26.500 26.500 27.116 -0.616
RESID 50 (Q): H 9.450 9.450 8.864 0.586
RESID 51 (C): N 106.100 106.100 112.296 -6.196
RESID 51 (C): HA 4.760 4.760 4.240 0.520
RESID 51 (C): CB 43.200 43.200 24.534 18.666
RESID 51 (C): H 8.700 8.700 8.383 0.317
RESID 52 (R): N 121.000 121.000 117.634 3.366
RESID 52 (R): HA 4.690 4.690 4.467 0.223
RESID 52 (R): CA 55.400 55.400 53.752 1.648
RESID 52 (R): CB 33.100 33.100 33.256 -0.156
RESID 52 (R): H 7.960 7.960 7.166 0.794
RESID 53 (F): N 120.300 120.300 123.499 -3.199
RESID 53 (F): HA 5.050 5.050 4.842 0.208
RESID 53 (F): CA 56.100 56.100 57.507 -1.407
RESID 53 (F): CB 38.200 38.200 39.304 -1.104
RESID 53 (F): H 8.400 8.400 8.128 0.272
RESID 54 (K): N 123.300 123.300 125.345 -2.045
RESID 54 (K): HA 4.250 4.250 4.154 0.096
RESID 54 (K): CA 57.500 57.500 55.826 1.674
RESID 54 (K): CB 34.300 34.300 31.330 2.970
RESID 54 (K): H 8.540 8.540 8.868 -0.328
RESID 55 (K): N 119.400 119.400 124.811 -5.411
RESID 55 (K): HA 4.110 4.110 3.951 0.159
RESID 55 (K): CA 56.500 56.500 56.796 -0.296
RESID 55 (K): CB 33.400 33.400 33.227 0.173
RESID 55 (K): H 8.440 8.440 8.059 0.381
RESID 56 (A): N 126.700 126.700 127.454 -0.754
RESID 56 (A): HA 3.920 3.920 4.004 -0.084
RESID 56 (A): CA 52.900 52.900 53.654 -0.754
RESID 56 (A): CB 18.100 18.100 18.557 -0.457
RESID 56 (A): H 8.930 8.930 8.670 0.260
RESID 57 (G): N 109.300 109.300 111.423 -2.123
RESID 57 (G): CA 45.100 45.100 44.817 0.283
RESID 57 (G): H 8.460 8.460 8.456 0.004
RESID 58 (T): N 117.200 117.200 120.354 -3.154
RESID 58 (T): HA 4.260 4.260 4.395 -0.135
RESID 58 (T): CA 63.300 63.300 63.611 -0.311
RESID 58 (T): CB 69.600 69.600 69.262 0.338
RESID 58 (T): H 7.660 7.660 7.788 -0.128
RESID 59 (V): N 130.400 130.400 127.759 2.641
RESID 59 (V): HA 3.900 3.900 3.958 -0.058
RESID 59 (V): CA 64.400 64.400 62.209 2.191
RESID 59 (V): CB 31.900 31.900 31.673 0.227
RESID 59 (V): H 9.190 9.190 8.725 0.465
RESID 60 (C): N 121.800 121.800 126.871 -5.071
RESID 60 (C): HA 5.050 5.050 4.559 0.491
RESID 60 (C): CA 54.400 54.400 58.343 -3.942
RESID 60 (C): CB 43.000 43.000 27.608 15.392
RESID 60 (C): H 9.130 9.130 8.153 0.977
RESID 61 (R): N 124.100 124.100 118.585 5.515
RESID 61 (R): HA 4.360 4.360 4.605 -0.245
RESID 61 (R): CA 56.800 56.800 55.448 1.352
RESID 61 (R): CB 32.800 32.800 34.595 -1.795
RESID 61 (R): H 7.580 7.580 7.383 0.197
RESID 62 (I): N 126.200 126.200 116.359 9.841
RESID 62 (I): HA 4.090 4.090 4.619 -0.529
RESID 62 (I): CA 60.300 60.300 61.275 -0.975
RESID 62 (I): CB 38.700 38.700 40.732 -2.032
RESID 62 (I): H 8.490 8.490 8.418 0.072
RESID 63 (A): N 129.400 129.400 131.838 -2.438
RESID 63 (A): HA 4.310 4.310 4.503 -0.193
RESID 63 (A): CA 51.900 51.900 54.197 -2.296
RESID 63 (A): CB 20.600 20.600 19.259 1.341
RESID 63 (A): H 8.100 8.100 8.659 -0.559
RESID 64 (R): N 120.500 120.500 121.016 -0.516
RESID 64 (R): HA 4.290 4.290 4.505 -0.215
RESID 64 (R): CA 56.200 56.200 55.898 0.302
RESID 64 (R): CB 30.500 30.500 30.164 0.336
RESID 64 (R): H 8.140 8.140 8.801 -0.661
RESID 65 (G): N 110.500 110.500 112.722 -2.222
RESID 65 (G): CA 45.100 45.100 44.593 0.507
RESID 65 (G): H 8.040 8.040 8.391 -0.351
RESID 66 (D): N 120.700 120.700 119.726 0.974
RESID 66 (D): HA 4.610 4.610 4.540 0.070
RESID 66 (D): CA 53.300 53.300 53.496 -0.196
RESID 66 (D): CB 37.600 37.600 40.369 -2.769
RESID 66 (D): H 8.380 8.380 7.220 1.160
RESID 67 (W): N 120.100 120.100 123.088 -2.988
RESID 67 (W): HA 4.760 4.760 5.031 -0.271
RESID 67 (W): CA 57.200 57.200 57.971 -0.771
RESID 67 (W): CB 29.100 29.100 29.767 -0.667
RESID 67 (W): H 7.950 7.950 7.923 0.027
RESID 68 (N): N 118.400 118.400 117.332 1.068
RESID 68 (N): HA 4.790 4.790 4.957 -0.167
RESID 68 (N): CA 52.800 52.800 53.679 -0.879
RESID 68 (N): CB 39.300 39.300 40.384 -1.084
RESID 68 (N): H 8.180 8.180 8.876 -0.696
RESID 69 (D): N 118.500 118.500 118.262 0.238
RESID 69 (D): HA 4.620 4.620 4.561 0.059
RESID 69 (D): CA 53.200 53.200 56.227 -3.027
RESID 69 (D): CB 38.000 38.000 41.220 -3.220
RESID 69 (D): H 8.130 8.130 8.368 -0.238
RESID 70 (D): N 120.500 120.500 120.978 -0.478
RESID 70 (D): HA 5.100 5.100 5.297 -0.197
RESID 70 (D): CA 52.500 52.500 52.879 -0.379
RESID 70 (D): CB 42.600 42.600 42.796 -0.196
RESID 70 (D): H 8.140 8.140 8.100 0.040
RESID 71 (Y): N 118.900 118.900 123.947 -5.047
RESID 71 (Y): HA 5.210 5.210 5.063 0.147
RESID 71 (Y): CA 56.300 56.300 56.940 -0.640
RESID 71 (Y): CB 42.200 42.200 42.792 -0.592
RESID 71 (Y): H 8.450 8.450 8.436 0.014
RESID 72 (C): N 119.800 119.800 121.544 -1.744
RESID 72 (C): HA 4.900 4.900 4.572 0.329
RESID 72 (C): CA 53.400 53.400 59.124 -5.724
RESID 72 (C): CB 37.200 37.200 28.873 8.327
RESID 72 (C): H 9.330 9.330 8.546 0.784
RESID 73 (T): N 112.700 112.700 114.014 -1.314
RESID 73 (T): HA 4.430 4.430 4.456 -0.026
RESID 73 (T): CA 62.300 62.300 60.988 1.312
RESID 73 (T): CB 71.300 71.300 69.802 1.498
RESID 73 (T): H 9.980 9.980 8.753 1.227
RESID 74 (G): N 111.500 111.500 111.041 0.459
RESID 74 (G): CA 45.300 45.300 46.594 -1.294
RESID 74 (G): H 8.580 8.580 7.807 0.773
RESID 75 (K): N 115.900 115.900 117.363 -1.463
RESID 75 (K): HA 4.140 4.140 4.590 -0.450
RESID 75 (K): CA 54.800 54.800 55.655 -0.855
RESID 75 (K): CB 34.200 34.200 34.268 -0.068
RESID 75 (K): H 7.900 7.900 7.547 0.353
RESID 76 (S): N 111.000 111.000 111.971 -0.971
RESID 76 (S): HA 4.160 4.160 3.802 0.358
RESID 76 (S): CA 61.400 61.400 56.543 4.857
RESID 76 (S): CB 64.300 64.300 64.123 0.177
RESID 76 (S): H 6.520 6.520 6.709 -0.189
RESID 77 (S): N 117.100 117.100 113.717 3.383
RESID 77 (S): HA 4.220 4.220 4.447 -0.227
RESID 77 (S): CA 59.800 59.800 58.324 1.476
RESID 77 (S): CB 64.400 64.400 63.654 0.747
RESID 77 (S): H 9.030 9.030 8.227 0.803
RESID 78 (D): N 122.100 122.100 122.096 0.004
RESID 78 (D): HA 4.930 4.930 4.785 0.145
RESID 78 (D): CA 52.400 52.400 53.820 -1.420
RESID 78 (D): CB 40.800 40.800 44.496 -3.696
RESID 78 (D): H 8.340 8.340 7.246 1.094
RESID 79 (C): N 122.200 122.200 121.971 0.229
RESID 79 (C): HA 5.320 5.320 4.892 0.428
RESID 79 (C): CA 52.000 52.000 55.716 -3.716
RESID 79 (C): CB 39.300 39.300 27.902 11.398
RESID 79 (C): H 8.960 8.960 8.719 0.241
RESID 80 (P): HA 4.410 4.410 4.608 -0.198
RESID 80 (P): CA 63.500 63.500 63.227 0.273
RESID 80 (P): CB 32.400 32.400 32.292 0.108
RESID 81 (W): N 120.500 120.500 121.045 -0.545
RESID 81 (W): HA 4.550 4.550 4.703 -0.153
RESID 81 (W): CA 56.400 56.400 54.366 2.034
RESID 81 (W): CB 29.500 29.500 28.555 0.945
RESID 81 (W): H 8.400 8.400 8.686 -0.286
RESID 82 (N): N 120.400 120.400 116.286 4.114
RESID 82 (N): HA 4.750 4.750 4.213 0.537
RESID 82 (N): CA 53.100 53.100 54.033 -0.933
RESID 82 (N): CB 39.000 39.000 36.919 2.081
RESID 82 (N): H 8.040 8.040 8.292 -0.252
N HA C CA CB H
RESID 3 (P): ----- 0.121 ----- 0.347 -0.527 -----
RESID 4 (V): -3.323 0.091 ----- -0.459 0.872 -0.032
RESID 5 (C): -7.543 0.226 ----- -4.825 ----- -0.046
RESID 6 (G): -3.475 ----- ----- 1.609 ----- 0.072
RESID 7 (N): 3.425 0.415 ----- -0.917 -0.557 0.145
RESID 8 (K): -3.221 0.031 ----- -0.154 1.191 -0.213
RESID 9 (I): 14.153 0.220 ----- -1.053 0.192 0.149
RESID 10 (L): 6.170 -0.033 ----- -0.187 0.945 -0.085
RESID 11 (E): 6.236 0.361 ----- -0.940 0.437 0.251
RESID 12 (Q): 4.485 -0.298 ----- 1.298 -0.282 0.902
RESID 13 (G): -0.783 ----- ----- -0.395 ----- -0.025
RESID 14 (E): 0.822 0.265 ----- -2.660 0.494 -0.032
RESID 15 (D): -4.055 0.455 ----- -4.388 -1.859 0.047
RESID 16 (C): ----- -0.186 ----- ----- ----- 0.993
RESID 17 (D): -3.500 0.477 ----- -2.451 -0.595 -0.653
RESID 18 (C): ----- 0.779 ----- ----- 14.848 -----
RESID 19 (G): ----- ----- ----- ----- ----- -0.425
RESID 20 (S): ----- 0.486 ----- -2.165 0.730 -0.667
RESID 21 (P): ----- 0.093 ----- -1.645 0.397 -----
RESID 22 (A): 3.029 0.142 ----- 0.302 -0.154 -0.128
RESID 23 (N): 3.003 -0.310 ----- 0.554 -1.212 -0.261
RESID 24 (C): ----- 0.446 ----- ----- ----- 1.121
RESID 25 (Q): ----- 0.489 ----- ----- ----- -0.194
RESID 26 (D): ----- 0.072 ----- ----- ----- 0.408
RESID 27 (R): ----- 0.294 ----- -1.575 ----- 0.427
RESID 28 (C): ----- -0.442 ----- -5.157 -7.240 0.296
RESID 29 (C): -5.188 0.443 ----- -3.297 ----- 0.024
RESID 30 (N): ----- -0.189 ----- ----- -1.944 0.720
RESID 31 (A): 2.211 -0.239 ----- 0.921 0.107 -0.029
RESID 32 (A): -3.536 0.009 ----- 0.059 -0.573 0.595
RESID 33 (T): -6.753 0.130 ----- -1.095 0.798 -0.625
RESID 34 (C): 2.511 -0.057 ----- -3.623 ----- 0.523
RESID 35 (K): -0.930 0.182 ----- -1.613 -0.161 -0.241
RESID 36 (L): -2.964 0.468 ----- ----- 1.216 -0.432
RESID 37 (T): ----- 0.002 ----- -0.824 -0.836 0.062
RESID 38 (P): ----- 0.158 ----- 0.190 0.069 -----
RESID 39 (G): 2.193 ----- ----- -0.065 ----- 0.262
RESID 40 (S): -2.796 0.250 ----- -0.027 0.213 0.523
RESID 41 (Q): -2.790 0.066 ----- -2.053 2.352 1.083
RESID 42 (C): -0.799 0.217 ----- -4.725 16.087 0.158
RESID 43 (N): -5.899 0.102 ----- -0.841 -1.697 0.230
RESID 44 (Y): 0.166 0.131 ----- -1.818 0.361 0.508
RESID 45 (G): -1.844 ----- ----- -1.036 ----- 0.122
RESID 46 (E): 1.528 0.096 ----- -0.541 -0.611 0.484
RESID 47 (C): -4.144 0.101 ----- -0.695 14.188 0.993
RESID 48 (C): 2.709 0.511 ----- -4.433 18.142 0.297
RESID 49 (D): 3.213 0.135 ----- -1.118 -0.968 1.185
RESID 50 (Q): 2.980 -0.050 ----- -0.085 -0.616 0.586
RESID 51 (C): -6.196 0.520 ----- ----- 18.666 0.317
RESID 52 (R): 3.366 0.223 ----- 1.648 -0.156 0.794
RESID 53 (F): -3.199 0.208 ----- -1.407 -1.104 0.272
RESID 54 (K): -2.045 0.096 ----- 1.674 2.970 -0.328
RESID 55 (K): -5.411 0.159 ----- -0.296 0.173 0.381
RESID 56 (A): -0.754 -0.084 ----- -0.754 -0.457 0.260
RESID 57 (G): -2.123 ----- ----- 0.283 ----- 0.004
RESID 58 (T): -3.154 -0.135 ----- -0.311 0.338 -0.128
RESID 59 (V): 2.641 -0.058 ----- 2.191 0.227 0.465
RESID 60 (C): -5.071 0.491 ----- -3.942 15.392 0.977
RESID 61 (R): 5.515 -0.245 ----- 1.352 -1.795 0.197
RESID 62 (I): 9.841 -0.529 ----- -0.975 -2.032 0.072
RESID 63 (A): -2.438 -0.193 ----- -2.296 1.341 -0.559
RESID 64 (R): -0.516 -0.215 ----- 0.302 0.336 -0.661
RESID 65 (G): -2.222 ----- ----- 0.507 ----- -0.351
RESID 66 (D): 0.974 0.070 ----- -0.196 -2.769 1.160
RESID 67 (W): -2.988 -0.271 ----- -0.771 -0.667 0.027
RESID 68 (N): 1.068 -0.167 ----- -0.879 -1.084 -0.696
RESID 69 (D): 0.238 0.059 ----- -3.027 -3.220 -0.238
RESID 70 (D): -0.478 -0.197 ----- -0.379 -0.196 0.040
RESID 71 (Y): -5.047 0.147 ----- -0.640 -0.592 0.014
RESID 72 (C): -1.744 0.329 ----- -5.724 8.327 0.784
RESID 73 (T): -1.314 -0.026 ----- 1.312 1.498 1.227
RESID 74 (G): 0.459 ----- ----- -1.294 ----- 0.773
RESID 75 (K): -1.463 -0.450 ----- -0.855 -0.068 0.353
RESID 76 (S): -0.971 0.358 ----- 4.857 0.177 -0.189
RESID 77 (S): 3.383 -0.227 ----- 1.476 0.747 0.803
RESID 78 (D): 0.004 0.145 ----- -1.420 -3.696 1.094
RESID 79 (C): 0.229 0.428 ----- -3.716 11.398 0.241
RESID 80 (P): ----- -0.198 ----- 0.273 0.108 -----
RESID 81 (W): -0.545 -0.153 ----- 2.034 0.945 -0.286
RESID 82 (N): 4.114 0.537 ----- -0.933 2.081 -0.252
DATA CS_STAT_INFO N RMS: 3.946 ppm Count: 65 Average Difference: 0.316 +/- 3.964 ppm
DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 89 Average Difference: -0.143 +/- 0.293 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 2.090 ppm Count: 72 Average Difference: 0.883 +/- 1.908 ppm
DATA CS_STAT_INFO CB RMS: 5.458 ppm Count: 65 Average Difference: -1.535 +/- 5.278 ppm
DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 75 Average Difference: -0.209 +/- 0.498 ppm
############################################################################
For conformer 29:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.820 4.820 4.695 0.125
RESID 2 (P): CA 61.900 61.900 62.149 -0.249
RESID 2 (P): CB 30.700 30.700 31.921 -1.221
RESID 3 (P): HA 4.540 4.540 4.448 0.092
RESID 3 (P): CA 62.900 62.900 62.441 0.459
RESID 3 (P): CB 32.100 32.100 32.291 -0.191
RESID 4 (V): N 121.900 121.900 122.677 -0.777
RESID 4 (V): HA 4.200 4.200 4.109 0.091
RESID 4 (V): CA 62.300 62.300 61.350 0.950
RESID 4 (V): CB 32.800 32.800 29.438 3.362
RESID 4 (V): H 8.330 8.330 8.288 0.042
RESID 5 (C): N 120.900 120.900 125.853 -4.953
RESID 5 (C): HA 4.700 4.700 4.575 0.125
RESID 5 (C): CA 53.600 53.600 58.667 -5.067
RESID 5 (C): H 8.500 8.500 8.503 -0.003
RESID 6 (G): N 110.200 110.200 117.049 -6.849
RESID 6 (G): CA 46.300 46.300 44.779 1.521
RESID 6 (G): H 8.490 8.490 8.279 0.211
RESID 7 (N): N 120.100 120.100 116.501 3.599
RESID 7 (N): HA 4.730 4.730 4.309 0.421
RESID 7 (N): CA 53.200 53.200 53.710 -0.510
RESID 7 (N): CB 38.700 38.700 39.201 -0.501
RESID 7 (N): H 8.320 8.320 8.391 -0.071
RESID 8 (K): N 121.300 121.300 122.942 -1.642
RESID 8 (K): HA 4.340 4.340 4.166 0.174
RESID 8 (K): CA 56.600 56.600 56.287 0.313
RESID 8 (K): CB 32.900 32.900 31.611 1.289
RESID 8 (K): H 8.260 8.260 8.412 -0.152
RESID 9 (I): N 136.600 136.600 123.236 13.364
RESID 9 (I): HA 4.140 4.140 3.943 0.197
RESID 9 (I): CA 61.300 61.300 62.591 -1.291
RESID 9 (I): CB 38.200 38.200 37.564 0.636
RESID 9 (I): H 8.150 8.150 7.999 0.151
RESID 10 (L): N 125.700 125.700 121.446 4.254
RESID 10 (L): HA 4.420 4.420 4.474 -0.054
RESID 10 (L): CA 55.200 55.200 55.191 0.009
RESID 10 (L): CB 42.300 42.300 41.752 0.548
RESID 10 (L): H 8.230 8.230 7.973 0.257
RESID 11 (E): N 120.600 120.600 113.367 7.233
RESID 11 (E): HA 4.470 4.470 4.119 0.351
RESID 11 (E): CA 55.500 55.500 56.338 -0.838
RESID 11 (E): CB 28.900 28.900 27.747 1.153
RESID 11 (E): H 8.250 8.250 8.079 0.171
RESID 12 (Q): N 121.600 121.600 118.935 2.665
RESID 12 (Q): HA 4.350 4.350 4.744 -0.394
RESID 12 (Q): CA 56.600 56.600 56.561 0.039
RESID 12 (Q): CB 29.200 29.200 31.017 -1.817
RESID 12 (Q): H 8.460 8.460 7.960 0.500
RESID 13 (G): N 110.700 110.700 105.753 4.947
RESID 13 (G): CA 45.700 45.700 46.058 -0.358
RESID 13 (G): H 8.660 8.660 8.538 0.122
RESID 14 (E): N 118.900 118.900 110.363 8.537
RESID 14 (E): HA 4.530 4.530 4.181 0.349
RESID 14 (E): CA 55.600 55.600 56.501 -0.901
RESID 14 (E): CB 29.700 29.700 28.230 1.470
RESID 14 (E): H 8.230 8.230 8.114 0.116
RESID 15 (D): N 118.400 118.400 120.670 -2.270
RESID 15 (D): HA 4.990 4.990 4.476 0.514
RESID 15 (D): CA 53.500 53.500 56.468 -2.968
RESID 15 (D): CB 39.700 39.700 41.301 -1.601
RESID 15 (D): H 8.330 8.330 8.137 0.193
RESID 16 (C): HA 4.340 4.340 4.425 -0.085
RESID 16 (C): H 8.510 8.510 7.777 0.733
RESID 17 (D): N 116.700 116.700 124.945 -8.245
RESID 17 (D): HA 4.740 4.740 4.492 0.248
RESID 17 (D): CA 53.100 53.100 55.154 -2.054
RESID 17 (D): CB 38.600 38.600 39.400 -0.800
RESID 17 (D): H 8.180 8.180 8.654 -0.474
RESID 18 (C): HA 4.730 4.730 4.016 0.714
RESID 18 (C): CB 41.900 41.900 27.045 14.855
RESID 19 (G): H 8.220 8.220 8.140 0.080
RESID 20 (S): HA 4.920 4.920 4.450 0.470
RESID 20 (S): CA 55.700 55.700 57.882 -2.182
RESID 20 (S): CB 63.500 63.500 62.900 0.600
RESID 20 (S): H 7.830 7.830 8.441 -0.611
RESID 21 (P): HA 4.240 4.240 4.252 -0.012
RESID 21 (P): CA 63.400 63.400 65.079 -1.679
RESID 21 (P): CB 31.800 31.800 31.230 0.570
RESID 22 (A): N 119.900 119.900 119.626 0.274
RESID 22 (A): HA 4.220 4.220 4.154 0.066
RESID 22 (A): CA 54.200 54.200 53.945 0.255
RESID 22 (A): CB 18.500 18.500 18.385 0.115
RESID 22 (A): H 8.180 8.180 8.485 -0.305
RESID 23 (N): N 116.300 116.300 111.711 4.589
RESID 23 (N): HA 4.670 4.670 4.974 -0.304
RESID 23 (N): CA 53.200 53.200 52.124 1.076
RESID 23 (N): CB 39.300 39.300 40.489 -1.189
RESID 23 (N): H 7.960 7.960 8.080 -0.120
RESID 24 (C): HA 4.720 4.720 4.333 0.387
RESID 24 (C): H 8.510 8.510 7.893 0.617
RESID 25 (Q): HA 4.460 4.460 4.067 0.393
RESID 25 (Q): H 8.320 8.320 8.689 -0.369
RESID 26 (D): HA 4.740 4.740 4.746 -0.006
RESID 26 (D): H 8.580 8.580 7.867 0.713
RESID 27 (R): HA 4.680 4.680 4.189 0.491
RESID 27 (R): CA 54.700 54.700 58.359 -3.659
RESID 27 (R): H 8.550 8.550 8.388 0.162
RESID 28 (C): HA 4.120 4.120 4.804 -0.684
RESID 28 (C): CA 54.400 54.400 56.313 -1.913
RESID 28 (C): CB 19.000 19.000 26.181 -7.181
RESID 28 (C): H 8.910 8.910 8.208 0.702
RESID 29 (C): N 113.300 113.300 119.528 -6.228
RESID 29 (C): HA 5.010 5.010 4.695 0.315
RESID 29 (C): CA 54.300 54.300 56.732 -2.432
RESID 29 (C): H 7.730 7.730 7.724 0.006
RESID 30 (N): HA 4.730 4.730 5.033 -0.303
RESID 30 (N): CB 38.700 38.700 39.503 -0.803
RESID 30 (N): H 8.870 8.870 8.959 -0.089
RESID 31 (A): N 129.400 129.400 125.817 3.583
RESID 31 (A): HA 4.120 4.120 4.115 0.004
RESID 31 (A): CA 54.400 54.400 54.983 -0.584
RESID 31 (A): CB 19.000 19.000 19.192 -0.192
RESID 31 (A): H 8.890 8.890 8.244 0.646
RESID 32 (A): N 116.400 116.400 115.778 0.622
RESID 32 (A): HA 4.340 4.340 4.396 -0.056
RESID 32 (A): CA 53.800 53.800 52.258 1.542
RESID 32 (A): CB 19.100 19.100 18.582 0.518
RESID 32 (A): H 8.250 8.250 8.385 -0.135
RESID 33 (T): N 104.300 104.300 112.012 -7.712
RESID 33 (T): HA 4.430 4.430 4.445 -0.015
RESID 33 (T): CA 60.500 60.500 61.337 -0.836
RESID 33 (T): CB 70.600 70.600 69.969 0.631
RESID 33 (T): H 7.320 7.320 7.465 -0.145
RESID 34 (C): N 123.400 123.400 121.104 2.296
RESID 34 (C): HA 4.170 4.170 4.183 -0.013
RESID 34 (C): CA 56.500 56.500 60.228 -3.728
RESID 34 (C): H 8.710 8.710 8.239 0.471
RESID 35 (K): N 116.900 116.900 116.433 0.467
RESID 35 (K): HA 4.960 4.960 4.801 0.159
RESID 35 (K): CA 53.900 53.900 55.319 -1.419
RESID 35 (K): CB 35.900 35.900 35.840 0.060
RESID 35 (K): H 7.450 7.450 7.741 -0.291
RESID 36 (L): N 119.300 119.300 118.616 0.684
RESID 36 (L): HA 4.800 4.800 4.606 0.194
RESID 36 (L): CB 42.400 42.400 42.883 -0.483
RESID 36 (L): H 8.290 8.290 8.472 -0.182
RESID 37 (T): HA 4.340 4.340 4.823 -0.483
RESID 37 (T): CA 60.200 60.200 58.804 1.396
RESID 37 (T): CB 67.700 67.700 69.212 -1.512
RESID 37 (T): H 8.380 8.380 8.012 0.368
RESID 38 (P): HA 4.380 4.380 4.155 0.225
RESID 38 (P): CA 64.800 64.800 64.216 0.584
RESID 38 (P): CB 31.500 31.500 31.739 -0.239
RESID 39 (G): N 113.300 113.300 110.313 2.987
RESID 39 (G): CA 45.100 45.100 45.342 -0.242
RESID 39 (G): H 8.830 8.830 8.486 0.344
RESID 40 (S): N 116.700 116.700 114.824 1.876
RESID 40 (S): HA 4.610 4.610 4.864 -0.254
RESID 40 (S): CA 58.800 58.800 57.497 1.303
RESID 40 (S): CB 63.800 63.800 65.283 -1.483
RESID 40 (S): H 8.280 8.280 7.638 0.642
RESID 41 (Q): N 120.600 120.600 122.065 -1.465
RESID 41 (Q): HA 4.110 4.110 4.225 -0.115
RESID 41 (Q): CA 55.200 55.200 56.554 -1.355
RESID 41 (Q): CB 31.100 31.100 30.570 0.530
RESID 41 (Q): H 9.190 9.190 8.087 1.103
RESID 42 (C): N 113.200 113.200 115.768 -2.568
RESID 42 (C): HA 4.630 4.630 4.577 0.053
RESID 42 (C): CA 53.700 53.700 58.231 -4.531
RESID 42 (C): CB 45.500 45.500 29.717 15.783
RESID 42 (C): H 7.710 7.710 7.273 0.437
RESID 43 (N): N 114.200 114.200 121.870 -7.670
RESID 43 (N): HA 4.940 4.940 4.800 0.140
RESID 43 (N): CA 53.000 53.000 53.851 -0.851
RESID 43 (N): CB 39.300 39.300 41.077 -1.777
RESID 43 (N): H 8.870 8.870 8.792 0.078
RESID 44 (Y): N 118.400 118.400 116.921 1.479
RESID 44 (Y): HA 4.850 4.850 4.858 -0.008
RESID 44 (Y): CA 55.300 55.300 56.833 -1.533
RESID 44 (Y): CB 40.700 40.700 40.920 -0.220
RESID 44 (Y): H 7.840 7.840 7.203 0.637
RESID 45 (G): N 110.600 110.600 111.599 -0.999
RESID 45 (G): CA 44.000 44.000 44.950 -0.950
RESID 45 (G): H 7.960 7.960 8.048 -0.088
RESID 46 (E): N 120.700 120.700 119.249 1.451
RESID 46 (E): HA 4.280 4.280 4.065 0.215
RESID 46 (E): CA 58.500 58.500 59.492 -0.992
RESID 46 (E): CB 29.300 29.300 30.146 -0.846
RESID 46 (E): H 9.160 9.160 8.638 0.522
RESID 47 (C): N 112.400 112.400 116.957 -4.557
RESID 47 (C): HA 4.850 4.850 4.780 0.070
RESID 47 (C): CA 57.100 57.100 57.864 -0.764
RESID 47 (C): CB 41.200 41.200 26.163 15.037
RESID 47 (C): H 8.510 8.510 7.516 0.994
RESID 48 (C): N 123.200 123.200 119.822 3.378
RESID 48 (C): HA 5.160 5.160 5.304 -0.144
RESID 48 (C): CA 54.700 54.700 57.876 -3.176
RESID 48 (C): CB 45.700 45.700 30.040 15.660
RESID 48 (C): H 7.810 7.810 7.789 0.021
RESID 49 (D): N 127.400 127.400 123.140 4.260
RESID 49 (D): HA 4.890 4.890 4.851 0.039
RESID 49 (D): CA 53.500 53.500 54.297 -0.797
RESID 49 (D): CB 42.400 42.400 44.351 -1.951
RESID 49 (D): H 9.670 9.670 8.932 0.738
RESID 50 (Q): N 127.000 127.000 124.150 2.850
RESID 50 (Q): HA 3.940 3.940 3.859 0.081
RESID 50 (Q): CA 56.800 56.800 56.927 -0.127
RESID 50 (Q): CB 26.500 26.500 27.218 -0.718
RESID 50 (Q): H 9.450 9.450 9.076 0.374
RESID 51 (C): N 106.100 106.100 110.892 -4.792
RESID 51 (C): HA 4.760 4.760 4.229 0.531
RESID 51 (C): CB 43.200 43.200 24.852 18.348
RESID 51 (C): H 8.700 8.700 8.566 0.134
RESID 52 (R): N 121.000 121.000 117.118 3.882
RESID 52 (R): HA 4.690 4.690 4.509 0.181
RESID 52 (R): CA 55.400 55.400 53.636 1.764
RESID 52 (R): CB 33.100 33.100 33.484 -0.384
RESID 52 (R): H 7.960 7.960 7.382 0.578
RESID 53 (F): N 120.300 120.300 120.814 -0.514
RESID 53 (F): HA 5.050 5.050 5.142 -0.092
RESID 53 (F): CA 56.100 56.100 56.256 -0.156
RESID 53 (F): CB 38.200 38.200 38.977 -0.777
RESID 53 (F): H 8.400 8.400 8.364 0.036
RESID 54 (K): N 123.300 123.300 125.700 -2.400
RESID 54 (K): HA 4.250 4.250 4.111 0.139
RESID 54 (K): CA 57.500 57.500 56.696 0.804
RESID 54 (K): CB 34.300 34.300 32.746 1.554
RESID 54 (K): H 8.540 8.540 8.119 0.421
RESID 55 (K): N 119.400 119.400 124.756 -5.356
RESID 55 (K): HA 4.110 4.110 4.028 0.082
RESID 55 (K): CA 56.500 56.500 56.764 -0.264
RESID 55 (K): CB 33.400 33.400 33.084 0.316
RESID 55 (K): H 8.440 8.440 8.518 -0.078
RESID 56 (A): N 126.700 126.700 128.723 -2.023
RESID 56 (A): HA 3.920 3.920 4.033 -0.113
RESID 56 (A): CA 52.900 52.900 53.580 -0.680
RESID 56 (A): CB 18.100 18.100 18.452 -0.352
RESID 56 (A): H 8.930 8.930 8.632 0.298
RESID 57 (G): N 109.300 109.300 111.790 -2.490
RESID 57 (G): CA 45.100 45.100 44.859 0.241
RESID 57 (G): H 8.460 8.460 8.414 0.046
RESID 58 (T): N 117.200 117.200 119.737 -2.537
RESID 58 (T): HA 4.260 4.260 4.404 -0.144
RESID 58 (T): CA 63.300 63.300 63.192 0.108
RESID 58 (T): CB 69.600 69.600 69.061 0.539
RESID 58 (T): H 7.660 7.660 7.753 -0.093
RESID 59 (V): N 130.400 130.400 127.137 3.263
RESID 59 (V): HA 3.900 3.900 3.602 0.298
RESID 59 (V): CA 64.400 64.400 62.974 1.426
RESID 59 (V): CB 31.900 31.900 31.834 0.066
RESID 59 (V): H 9.190 9.190 8.668 0.522
RESID 60 (C): N 121.800 121.800 126.093 -4.293
RESID 60 (C): HA 5.050 5.050 4.567 0.483
RESID 60 (C): CA 54.400 54.400 57.920 -3.520
RESID 60 (C): CB 43.000 43.000 27.450 15.550
RESID 60 (C): H 9.130 9.130 8.194 0.936
RESID 61 (R): N 124.100 124.100 117.200 6.900
RESID 61 (R): HA 4.360 4.360 4.650 -0.290
RESID 61 (R): CA 56.800 56.800 55.058 1.742
RESID 61 (R): CB 32.800 32.800 33.816 -1.016
RESID 61 (R): H 7.580 7.580 7.366 0.214
RESID 62 (I): N 126.200 126.200 116.260 9.940
RESID 62 (I): HA 4.090 4.090 4.490 -0.400
RESID 62 (I): CA 60.300 60.300 60.876 -0.576
RESID 62 (I): CB 38.700 38.700 41.361 -2.661
RESID 62 (I): H 8.490 8.490 8.343 0.147
RESID 63 (A): N 129.400 129.400 131.850 -2.450
RESID 63 (A): HA 4.310 4.310 4.363 -0.053
RESID 63 (A): CA 51.900 51.900 54.286 -2.386
RESID 63 (A): CB 20.600 20.600 19.570 1.030
RESID 63 (A): H 8.100 8.100 8.674 -0.574
RESID 64 (R): N 120.500 120.500 120.925 -0.425
RESID 64 (R): HA 4.290 4.290 4.520 -0.230
RESID 64 (R): CA 56.200 56.200 55.902 0.298
RESID 64 (R): CB 30.500 30.500 30.184 0.316
RESID 64 (R): H 8.140 8.140 8.854 -0.714
RESID 65 (G): N 110.500 110.500 111.566 -1.066
RESID 65 (G): CA 45.100 45.100 44.516 0.584
RESID 65 (G): H 8.040 8.040 8.379 -0.339
RESID 66 (D): N 120.700 120.700 120.192 0.508
RESID 66 (D): HA 4.610 4.610 4.555 0.055
RESID 66 (D): CA 53.300 53.300 54.093 -0.792
RESID 66 (D): CB 37.600 37.600 40.997 -3.397
RESID 66 (D): H 8.380 8.380 7.144 1.236
RESID 67 (W): N 120.100 120.100 124.057 -3.957
RESID 67 (W): HA 4.760 4.760 5.063 -0.303
RESID 67 (W): CA 57.200 57.200 58.111 -0.911
RESID 67 (W): CB 29.100 29.100 29.426 -0.326
RESID 67 (W): H 7.950 7.950 8.005 -0.055
RESID 68 (N): N 118.400 118.400 118.163 0.237
RESID 68 (N): HA 4.790 4.790 4.927 -0.137
RESID 68 (N): CA 52.800 52.800 53.875 -1.075
RESID 68 (N): CB 39.300 39.300 39.994 -0.694
RESID 68 (N): H 8.180 8.180 8.632 -0.452
RESID 69 (D): N 118.500 118.500 118.502 -0.002
RESID 69 (D): HA 4.620 4.620 4.408 0.212
RESID 69 (D): CA 53.200 53.200 56.275 -3.075
RESID 69 (D): CB 38.000 38.000 41.171 -3.171
RESID 69 (D): H 8.130 8.130 8.497 -0.367
RESID 70 (D): N 120.500 120.500 121.155 -0.655
RESID 70 (D): HA 5.100 5.100 4.990 0.110
RESID 70 (D): CA 52.500 52.500 53.526 -1.026
RESID 70 (D): CB 42.600 42.600 42.159 0.441
RESID 70 (D): H 8.140 8.140 8.143 -0.003
RESID 71 (Y): N 118.900 118.900 124.086 -5.186
RESID 71 (Y): HA 5.210 5.210 4.866 0.344
RESID 71 (Y): CA 56.300 56.300 57.133 -0.833
RESID 71 (Y): CB 42.200 42.200 42.828 -0.628
RESID 71 (Y): H 8.450 8.450 8.200 0.250
RESID 72 (C): N 119.800 119.800 121.626 -1.826
RESID 72 (C): HA 4.900 4.900 4.393 0.507
RESID 72 (C): CA 53.400 53.400 59.757 -6.357
RESID 72 (C): CB 37.200 37.200 28.891 8.309
RESID 72 (C): H 9.330 9.330 8.584 0.746
RESID 73 (T): N 112.700 112.700 114.723 -2.023
RESID 73 (T): HA 4.430 4.430 4.400 0.030
RESID 73 (T): CA 62.300 62.300 61.005 1.295
RESID 73 (T): CB 71.300 71.300 69.337 1.963
RESID 73 (T): H 9.980 9.980 8.742 1.238
RESID 74 (G): N 111.500 111.500 111.555 -0.055
RESID 74 (G): CA 45.300 45.300 46.672 -1.372
RESID 74 (G): H 8.580 8.580 7.707 0.873
RESID 75 (K): N 115.900 115.900 117.806 -1.906
RESID 75 (K): HA 4.140 4.140 4.594 -0.454
RESID 75 (K): CA 54.800 54.800 55.679 -0.880
RESID 75 (K): CB 34.200 34.200 34.030 0.170
RESID 75 (K): H 7.900 7.900 7.503 0.397
RESID 76 (S): N 111.000 111.000 111.210 -0.210
RESID 76 (S): HA 4.160 4.160 3.812 0.348
RESID 76 (S): CA 61.400 61.400 56.226 5.174
RESID 76 (S): CB 64.300 64.300 65.247 -0.947
RESID 76 (S): H 6.520 6.520 6.871 -0.351
RESID 77 (S): N 117.100 117.100 114.081 3.019
RESID 77 (S): HA 4.220 4.220 4.431 -0.211
RESID 77 (S): CA 59.800 59.800 58.627 1.173
RESID 77 (S): CB 64.400 64.400 63.807 0.593
RESID 77 (S): H 9.030 9.030 8.243 0.787
RESID 78 (D): N 122.100 122.100 122.148 -0.048
RESID 78 (D): HA 4.930 4.930 4.699 0.231
RESID 78 (D): CA 52.400 52.400 53.748 -1.347
RESID 78 (D): CB 40.800 40.800 43.836 -3.036
RESID 78 (D): H 8.340 8.340 7.272 1.068
RESID 79 (C): N 122.200 122.200 121.640 0.560
RESID 79 (C): HA 5.320 5.320 4.847 0.473
RESID 79 (C): CA 52.000 52.000 55.629 -3.629
RESID 79 (C): CB 39.300 39.300 27.767 11.533
RESID 79 (C): H 8.960 8.960 8.138 0.822
RESID 80 (P): HA 4.410 4.410 4.090 0.320
RESID 80 (P): CA 63.500 63.500 62.910 0.590
RESID 80 (P): CB 32.400 32.400 32.782 -0.382
RESID 81 (W): N 120.500 120.500 121.370 -0.870
RESID 81 (W): HA 4.550 4.550 4.239 0.311
RESID 81 (W): CA 56.400 56.400 58.048 -1.648
RESID 81 (W): CB 29.500 29.500 28.554 0.946
RESID 81 (W): H 8.400 8.400 7.557 0.843
RESID 82 (N): N 120.400 120.400 114.589 5.811
RESID 82 (N): HA 4.750 4.750 4.501 0.249
RESID 82 (N): CA 53.100 53.100 53.594 -0.494
RESID 82 (N): CB 39.000 39.000 37.090 1.910
RESID 82 (N): H 8.040 8.040 8.241 -0.201
N HA C CA CB H
RESID 3 (P): ----- 0.092 ----- 0.459 -0.191 -----
RESID 4 (V): -0.777 0.091 ----- 0.950 3.362 0.042
RESID 5 (C): -4.953 0.125 ----- -5.067 ----- -0.003
RESID 6 (G): -6.849 ----- ----- 1.521 ----- 0.211
RESID 7 (N): 3.599 0.421 ----- -0.510 -0.501 -0.071
RESID 8 (K): -1.642 0.174 ----- 0.313 1.289 -0.152
RESID 9 (I): 13.364 0.197 ----- -1.291 0.636 0.151
RESID 10 (L): 4.254 -0.054 ----- 0.009 0.548 0.257
RESID 11 (E): 7.233 0.351 ----- -0.838 1.153 0.171
RESID 12 (Q): 2.665 -0.394 ----- 0.039 -1.817 0.500
RESID 13 (G): 4.947 ----- ----- -0.358 ----- 0.122
RESID 14 (E): 8.537 0.349 ----- -0.901 1.470 0.116
RESID 15 (D): -2.270 0.514 ----- -2.968 -1.601 0.193
RESID 16 (C): ----- -0.085 ----- ----- ----- 0.733
RESID 17 (D): -8.245 0.248 ----- -2.054 -0.800 -0.474
RESID 18 (C): ----- 0.714 ----- ----- 14.855 -----
RESID 19 (G): ----- ----- ----- ----- ----- 0.080
RESID 20 (S): ----- 0.470 ----- -2.182 0.600 -0.611
RESID 21 (P): ----- -0.012 ----- -1.679 0.570 -----
RESID 22 (A): 0.274 0.066 ----- 0.255 0.115 -0.305
RESID 23 (N): 4.589 -0.304 ----- 1.076 -1.189 -0.120
RESID 24 (C): ----- 0.387 ----- ----- ----- 0.617
RESID 25 (Q): ----- 0.393 ----- ----- ----- -0.369
RESID 26 (D): ----- -0.006 ----- ----- ----- 0.713
RESID 27 (R): ----- 0.491 ----- -3.659 ----- 0.162
RESID 28 (C): ----- -0.684 ----- -1.913 -7.181 0.702
RESID 29 (C): -6.228 0.315 ----- -2.432 ----- 0.006
RESID 30 (N): ----- -0.303 ----- ----- -0.803 -0.089
RESID 31 (A): 3.583 0.004 ----- -0.584 -0.192 0.646
RESID 32 (A): 0.622 -0.056 ----- 1.542 0.518 -0.135
RESID 33 (T): -7.712 -0.015 ----- -0.836 0.631 -0.145
RESID 34 (C): 2.296 -0.013 ----- -3.728 ----- 0.471
RESID 35 (K): 0.467 0.159 ----- -1.419 0.060 -0.291
RESID 36 (L): 0.684 0.194 ----- ----- -0.483 -0.182
RESID 37 (T): ----- -0.483 ----- 1.396 -1.512 0.368
RESID 38 (P): ----- 0.225 ----- 0.584 -0.239 -----
RESID 39 (G): 2.987 ----- ----- -0.242 ----- 0.344
RESID 40 (S): 1.876 -0.254 ----- 1.303 -1.483 0.642
RESID 41 (Q): -1.465 -0.115 ----- -1.355 0.530 1.103
RESID 42 (C): -2.568 0.053 ----- -4.531 15.783 0.437
RESID 43 (N): -7.670 0.140 ----- -0.851 -1.777 0.078
RESID 44 (Y): 1.479 -0.008 ----- -1.533 -0.220 0.637
RESID 45 (G): -0.999 ----- ----- -0.950 ----- -0.088
RESID 46 (E): 1.451 0.215 ----- -0.992 -0.846 0.522
RESID 47 (C): -4.557 0.070 ----- -0.764 15.037 0.994
RESID 48 (C): 3.378 -0.144 ----- -3.176 15.660 0.021
RESID 49 (D): 4.260 0.039 ----- -0.797 -1.951 0.738
RESID 50 (Q): 2.850 0.081 ----- -0.127 -0.718 0.374
RESID 51 (C): -4.792 0.531 ----- ----- 18.348 0.134
RESID 52 (R): 3.882 0.181 ----- 1.764 -0.384 0.578
RESID 53 (F): -0.514 -0.092 ----- -0.156 -0.777 0.036
RESID 54 (K): -2.400 0.139 ----- 0.804 1.554 0.421
RESID 55 (K): -5.356 0.082 ----- -0.264 0.316 -0.078
RESID 56 (A): -2.023 -0.113 ----- -0.680 -0.352 0.298
RESID 57 (G): -2.490 ----- ----- 0.241 ----- 0.046
RESID 58 (T): -2.537 -0.144 ----- 0.108 0.539 -0.093
RESID 59 (V): 3.263 0.298 ----- 1.426 0.066 0.522
RESID 60 (C): -4.293 0.483 ----- -3.520 15.550 0.936
RESID 61 (R): 6.900 -0.290 ----- 1.742 -1.016 0.214
RESID 62 (I): 9.940 -0.400 ----- -0.576 -2.661 0.147
RESID 63 (A): -2.450 -0.053 ----- -2.386 1.030 -0.574
RESID 64 (R): -0.425 -0.230 ----- 0.298 0.316 -0.714
RESID 65 (G): -1.066 ----- ----- 0.584 ----- -0.339
RESID 66 (D): 0.508 0.055 ----- -0.792 -3.397 1.236
RESID 67 (W): -3.957 -0.303 ----- -0.911 -0.326 -0.055
RESID 68 (N): 0.237 -0.137 ----- -1.075 -0.694 -0.452
RESID 69 (D): -0.002 0.212 ----- -3.075 -3.171 -0.367
RESID 70 (D): -0.655 0.110 ----- -1.026 0.441 -0.003
RESID 71 (Y): -5.186 0.344 ----- -0.833 -0.628 0.250
RESID 72 (C): -1.826 0.507 ----- -6.357 8.309 0.746
RESID 73 (T): -2.023 0.030 ----- 1.295 1.963 1.238
RESID 74 (G): -0.055 ----- ----- -1.372 ----- 0.873
RESID 75 (K): -1.906 -0.454 ----- -0.880 0.170 0.397
RESID 76 (S): -0.210 0.348 ----- 5.174 -0.947 -0.351
RESID 77 (S): 3.019 -0.211 ----- 1.173 0.593 0.787
RESID 78 (D): -0.048 0.231 ----- -1.347 -3.036 1.068
RESID 79 (C): 0.560 0.473 ----- -3.629 11.533 0.822
RESID 80 (P): ----- 0.320 ----- 0.590 -0.382 -----
RESID 81 (W): -0.870 0.311 ----- -1.648 0.946 0.843
RESID 82 (N): 5.811 0.249 ----- -0.494 1.910 -0.201
DATA CS_STAT_INFO N RMS: 4.238 ppm Count: 65 Average Difference: -0.131 +/- 4.269 ppm
DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 89 Average Difference: -0.126 +/- 0.296 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.947 ppm Count: 72 Average Difference: 0.755 +/- 1.807 ppm
DATA CS_STAT_INFO CB RMS: 5.364 ppm Count: 65 Average Difference: -1.445 +/- 5.206 ppm
DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 75 Average Difference: -0.233 +/- 0.458 ppm