For BMRB entry 25753:
############################################################################
For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.160 0.110
RESID 3 (K): CA 57.211 57.211 56.126 1.085
RESID 3 (K): CB 32.322 32.322 32.072 0.250
RESID 3 (K): H 8.214 8.214 8.024 0.190
RESID 4 (C): N 116.570 116.570 121.643 -5.073
RESID 4 (C): HA 4.694 4.694 4.277 0.417
RESID 4 (C): CA 56.772 56.772 59.581 -2.809
RESID 4 (C): CB 41.600 41.600 27.354 14.246
RESID 4 (C): H 8.430 8.430 8.524 -0.094
RESID 5 (K): N 118.500 118.500 118.517 -0.017
RESID 5 (K): HA 5.502 5.502 4.478 1.024
RESID 5 (K): CA 54.566 54.566 56.038 -1.472
RESID 5 (K): CB 34.300 34.300 33.497 0.803
RESID 5 (K): H 7.965 7.965 7.697 0.268
RESID 6 (K): N 121.002 121.002 122.646 -1.644
RESID 6 (K): HA 4.713 4.713 4.484 0.229
RESID 6 (K): CA 55.000 55.000 55.113 -0.113
RESID 6 (K): CB 36.573 36.573 35.605 0.968
RESID 6 (K): H 8.980 8.980 8.066 0.914
RESID 7 (V): N 127.157 127.157 124.286 2.871
RESID 7 (V): HA 3.913 3.913 3.855 0.058
RESID 7 (V): CA 63.400 63.400 62.351 1.049
RESID 7 (V): CB 32.664 32.664 32.608 0.056
RESID 7 (V): H 8.756 8.756 8.474 0.282
RESID 8 (Y): N 129.707 129.707 128.899 0.808
RESID 8 (Y): HA 4.383 4.383 4.359 0.024
RESID 8 (Y): CA 55.150 55.150 58.523 -3.373
RESID 8 (Y): CB 35.621 35.621 39.472 -3.851
RESID 8 (Y): H 9.160 9.160 8.243 0.917
RESID 9 (E): N 130.601 130.601 122.978 7.623
RESID 9 (E): HA 4.120 4.120 4.070 0.050
RESID 9 (E): CA 57.898 57.898 58.617 -0.719
RESID 9 (E): CB 29.013 29.013 30.023 -1.010
RESID 9 (E): H 8.964 8.964 8.981 -0.017
RESID 10 (N): N 115.766 115.766 114.330 1.436
RESID 10 (N): HA 4.365 4.365 4.826 -0.461
RESID 10 (N): CA 54.200 54.200 53.274 0.926
RESID 10 (N): CB 36.960 36.960 39.158 -2.198
RESID 10 (N): H 9.232 9.232 8.146 1.086
RESID 11 (Y): N 122.267 122.267 121.930 0.337
RESID 11 (Y): HA 4.135 4.135 4.741 -0.606
RESID 11 (Y): CA 56.947 56.947 54.831 2.116
RESID 11 (Y): CB 39.105 39.105 39.964 -0.859
RESID 11 (Y): H 7.473 7.473 8.327 -0.854
RESID 12 (P): HA 4.432 4.432 4.537 -0.105
RESID 12 (P): CA 61.847 61.847 62.824 -0.977
RESID 12 (P): CB 30.250 30.250 32.497 -2.247
RESID 13 (V): N 123.595 123.595 125.555 -1.960
RESID 13 (V): HA 3.754 3.754 3.679 0.075
RESID 13 (V): CA 65.500 65.500 64.776 0.724
RESID 13 (V): CB 31.111 31.111 31.638 -0.527
RESID 13 (V): H 8.102 8.102 8.491 -0.389
RESID 14 (S): N 116.945 116.945 115.401 1.544
RESID 14 (S): HA 4.119 4.119 4.188 -0.069
RESID 14 (S): CA 61.050 61.050 61.126 -0.076
RESID 14 (S): CB 61.239 61.239 62.550 -1.310
RESID 14 (S): H 8.387 8.387 8.200 0.187
RESID 15 (K): N 121.073 121.073 121.689 -0.616
RESID 15 (K): HA 4.069 4.069 4.167 -0.098
RESID 15 (K): CA 59.300 59.300 58.514 0.786
RESID 15 (K): CB 31.235 31.235 31.945 -0.709
RESID 15 (K): H 7.821 7.821 8.315 -0.494
RESID 16 (C): N 115.469 115.469 119.084 -3.615
RESID 16 (C): HA 4.736 4.736 4.316 0.420
RESID 16 (C): CA 57.800 57.800 60.844 -3.044
RESID 16 (C): CB 40.254 40.254 25.993 14.261
RESID 16 (C): H 7.844 7.844 7.674 0.170
RESID 17 (Q): N 115.128 115.128 117.240 -2.112
RESID 17 (Q): HA 4.213 4.213 4.014 0.199
RESID 17 (Q): CA 56.100 56.100 57.667 -1.567
RESID 17 (Q): CB 28.600 28.600 28.901 -0.301
RESID 17 (Q): H 7.381 7.381 7.516 -0.135
RESID 18 (L): N 120.972 120.972 119.907 1.065
RESID 18 (L): HA 4.506 4.506 4.530 -0.024
RESID 18 (L): CA 53.300 53.300 53.343 -0.042
RESID 18 (L): CB 42.094 42.094 42.157 -0.063
RESID 18 (L): H 7.286 7.286 7.420 -0.134
RESID 19 (A): N 127.694 127.694 129.044 -1.350
RESID 19 (A): HA 4.115 4.115 4.014 0.101
RESID 19 (A): CA 53.600 53.600 55.460 -1.860
RESID 19 (A): CB 17.900 17.900 18.505 -0.605
RESID 19 (A): H 8.556 8.556 8.951 -0.395
RESID 20 (N): N 116.006 116.006 114.806 1.200
RESID 20 (N): HA 4.628 4.628 4.509 0.119
RESID 20 (N): CA 54.700 54.700 55.946 -1.246
RESID 20 (N): CB 38.993 38.993 37.728 1.265
RESID 20 (N): H 9.044 9.044 8.796 0.248
RESID 21 (Q): N 122.731 122.731 121.107 1.624
RESID 21 (Q): HA 3.831 3.831 4.361 -0.530
RESID 21 (Q): CA 59.200 59.200 59.048 0.152
RESID 21 (Q): CB 29.090 29.090 28.948 0.142
RESID 21 (Q): H 7.662 7.662 7.782 -0.120
RESID 22 (C): N 118.925 118.925 119.940 -1.015
RESID 22 (C): HA 4.263 4.263 4.263 -0.000
RESID 22 (C): CA 58.100 58.100 63.834 -5.734
RESID 22 (C): CB 38.500 38.500 26.468 12.033
RESID 22 (C): H 8.475 8.475 7.919 0.556
RESID 23 (N): N 118.714 118.714 118.020 0.694
RESID 23 (N): HA 3.806 3.806 4.471 -0.665
RESID 23 (N): CA 57.400 57.400 57.117 0.284
RESID 23 (N): CB 39.031 39.031 38.562 0.469
RESID 23 (N): H 7.972 7.972 8.277 -0.305
RESID 24 (Y): N 117.828 117.828 120.134 -2.306
RESID 24 (Y): HA 3.914 3.914 4.149 -0.235
RESID 24 (Y): CA 61.200 61.200 61.422 -0.222
RESID 24 (Y): CB 38.083 38.083 38.405 -0.322
RESID 24 (Y): H 8.107 8.107 7.817 0.290
RESID 25 (D): N 119.620 119.620 117.146 2.474
RESID 25 (D): HA 4.629 4.629 4.312 0.317
RESID 25 (D): CA 57.400 57.400 56.958 0.442
RESID 25 (D): CB 40.300 40.300 41.896 -1.596
RESID 25 (D): H 9.064 9.064 8.403 0.661
RESID 26 (C): N 120.031 120.031 120.487 -0.456
RESID 26 (C): HA 4.105 4.105 4.318 -0.213
RESID 26 (C): CA 60.200 60.200 61.718 -1.518
RESID 26 (C): CB 36.600 36.600 26.576 10.024
RESID 26 (C): H 9.280 9.280 8.421 0.859
RESID 27 (K): N 119.838 119.838 119.020 0.818
RESID 27 (K): HA 4.104 4.104 4.345 -0.241
RESID 27 (K): CA 59.300 59.300 58.062 1.238
RESID 27 (K): CB 32.200 32.200 32.149 0.051
RESID 27 (K): H 7.646 7.646 8.511 -0.865
RESID 28 (L): N 119.791 119.791 121.293 -1.502
RESID 28 (L): HA 4.035 4.035 4.174 -0.139
RESID 28 (L): CA 57.200 57.200 57.717 -0.517
RESID 28 (L): CB 41.992 41.992 42.660 -0.667
RESID 28 (L): H 8.257 8.257 7.891 0.366
RESID 29 (D): N 116.737 116.737 118.156 -1.419
RESID 29 (D): HA 4.476 4.476 4.645 -0.169
RESID 29 (D): CA 55.597 55.597 56.903 -1.306
RESID 29 (D): CB 40.300 40.300 41.705 -1.405
RESID 29 (D): H 8.977 8.977 8.529 0.448
RESID 30 (K): N 111.907 111.907 116.392 -4.485
RESID 30 (K): HA 4.481 4.481 4.349 0.132
RESID 30 (K): CA 52.979 52.979 55.975 -2.996
RESID 30 (K): CB 31.484 31.484 32.974 -1.490
RESID 30 (K): H 6.618 6.618 7.898 -1.280
RESID 31 (H): N 112.966 112.966 116.191 -3.225
RESID 31 (H): HA 4.542 4.542 4.275 0.267
RESID 31 (H): CA 55.900 55.900 55.942 -0.042
RESID 31 (H): CB 25.467 25.467 28.488 -3.021
RESID 31 (H): H 7.013 7.013 7.922 -0.909
RESID 32 (A): N 120.001 120.001 119.793 0.208
RESID 32 (A): HA 4.055 4.055 3.979 0.076
RESID 32 (A): CA 50.400 50.400 51.580 -1.180
RESID 32 (A): CB 18.900 18.900 19.970 -1.070
RESID 32 (A): H 7.644 7.644 7.398 0.246
RESID 33 (R): N 116.588 116.588 120.124 -3.536
RESID 33 (R): HA 4.137 4.137 4.033 0.104
RESID 33 (R): CA 57.898 57.898 58.584 -0.686
RESID 33 (R): CB 30.387 30.387 30.767 -0.380
RESID 33 (R): H 8.254 8.254 8.300 -0.046
RESID 34 (S): N 109.178 109.178 109.359 -0.181
RESID 34 (S): HA 4.593 4.593 4.995 -0.402
RESID 34 (S): CA 57.500 57.500 57.327 0.173
RESID 34 (S): CB 64.825 64.825 67.228 -2.403
RESID 34 (S): H 7.989 7.989 7.646 0.343
RESID 35 (G): N 107.345 107.345 106.780 0.565
RESID 35 (G): CA 46.700 46.700 45.881 0.819
RESID 35 (G): H 8.633 8.633 8.670 -0.037
RESID 36 (E): N 118.288 118.288 122.033 -3.745
RESID 36 (E): HA 4.292 4.292 4.854 -0.562
RESID 36 (E): CA 55.200 55.200 54.604 0.596
RESID 36 (E): CB 32.664 32.664 34.810 -2.146
RESID 36 (E): H 8.236 8.236 9.000 -0.764
RESID 37 (C): N 120.776 120.776 118.935 1.841
RESID 37 (C): HA 6.003 6.003 5.155 0.848
RESID 37 (C): CA 56.200 56.200 58.550 -2.350
RESID 37 (C): CB 45.700 45.700 28.523 17.177
RESID 37 (C): H 8.856 8.856 8.682 0.174
RESID 38 (F): N 121.520 121.520 121.875 -0.355
RESID 38 (F): HA 4.687 4.687 4.857 -0.170
RESID 38 (F): CA 56.500 56.500 55.716 0.784
RESID 38 (F): CB 43.013 43.013 42.477 0.536
RESID 38 (F): H 9.082 9.082 9.212 -0.130
RESID 39 (Y): N 122.581 122.581 122.180 0.401
RESID 39 (Y): HA 4.612 4.612 4.710 -0.098
RESID 39 (Y): CA 57.800 57.800 57.271 0.529
RESID 39 (Y): CB 38.100 38.100 37.950 0.149
RESID 39 (Y): H 8.683 8.683 8.617 0.066
RESID 40 (K): N 126.022 126.022 125.093 0.929
RESID 40 (K): HA 4.319 4.319 4.612 -0.293
RESID 40 (K): CA 55.700 55.700 54.758 0.942
RESID 40 (K): CB 32.800 32.800 34.310 -1.510
RESID 40 (K): H 8.319 8.319 8.436 -0.117
RESID 41 (E): N 120.017 120.017 118.842 1.175
RESID 41 (E): HA 4.127 4.127 4.103 0.024
RESID 41 (E): CA 56.800 56.800 58.142 -1.341
RESID 41 (E): CB 29.063 29.063 29.960 -0.897
RESID 41 (E): H 8.657 8.657 8.628 0.029
RESID 42 (K): N 116.887 116.887 119.901 -3.014
RESID 42 (K): HA 3.792 3.792 4.157 -0.365
RESID 42 (K): CA 57.700 57.700 58.307 -0.607
RESID 42 (K): CB 30.800 30.800 32.492 -1.692
RESID 42 (K): H 8.468 8.468 8.512 -0.044
RESID 43 (R): N 115.559 115.559 114.942 0.617
RESID 43 (R): HA 4.226 4.226 4.532 -0.306
RESID 43 (R): CA 56.000 56.000 55.685 0.315
RESID 43 (R): CB 29.800 29.800 31.665 -1.865
RESID 43 (R): H 8.165 8.165 8.253 -0.088
RESID 44 (N): N 117.868 117.868 119.361 -1.493
RESID 44 (N): HA 4.881 4.881 4.613 0.268
RESID 44 (N): CA 52.400 52.400 53.943 -1.543
RESID 44 (N): CB 39.200 39.200 39.214 -0.014
RESID 44 (N): H 7.983 7.983 8.161 -0.178
RESID 45 (L): N 125.712 125.712 121.270 4.442
RESID 45 (L): HA 4.306 4.306 4.579 -0.273
RESID 45 (L): CA 55.100 55.100 53.745 1.355
RESID 45 (L): CB 43.067 43.067 45.500 -2.433
RESID 45 (L): H 8.193 8.193 8.330 -0.137
RESID 46 (Q): N 120.613 120.613 119.365 1.248
RESID 46 (Q): HA 4.665 4.665 4.694 -0.029
RESID 46 (Q): CA 54.000 54.000 54.240 -0.240
RESID 46 (Q): CB 32.961 32.961 34.120 -1.159
RESID 46 (Q): H 8.425 8.425 8.671 -0.246
RESID 47 (C): N 122.193 122.193 120.979 1.214
RESID 47 (C): HA 4.803 4.803 4.994 -0.191
RESID 47 (C): CA 54.700 54.700 58.640 -3.940
RESID 47 (C): CB 38.000 38.000 27.933 10.067
RESID 47 (C): H 9.198 9.198 8.963 0.235
RESID 48 (I): N 129.093 129.093 125.574 3.519
RESID 48 (I): HA 4.300 4.300 4.647 -0.347
RESID 48 (I): CA 60.200 60.200 59.724 0.476
RESID 48 (I): CB 38.100 38.100 40.583 -2.483
RESID 48 (I): H 8.696 8.696 9.000 -0.304
RESID 49 (C): N 126.279 126.279 124.169 2.110
RESID 49 (C): HA 5.267 5.267 4.477 0.790
RESID 49 (C): CA 51.387 51.387 59.104 -7.717
RESID 49 (C): CB 35.547 35.547 29.461 6.086
RESID 49 (C): H 8.555 8.555 8.895 -0.340
RESID 50 (D): N 122.491 122.491 119.510 2.981
RESID 50 (D): HA 5.463 5.463 4.864 0.599
RESID 50 (D): CA 52.100 52.100 53.564 -1.464
RESID 50 (D): CB 43.046 43.046 44.439 -1.393
RESID 50 (D): H 8.813 8.813 8.427 0.386
RESID 51 (Y): N 124.921 124.921 121.559 3.362
RESID 51 (Y): HA 4.200 4.200 4.776 -0.576
RESID 51 (Y): CA 59.100 59.100 57.188 1.912
RESID 51 (Y): CB 38.500 38.500 38.633 -0.133
RESID 51 (Y): H 9.633 9.633 8.537 1.096
RESID 52 (C): N 120.435 120.435 116.429 4.006
RESID 52 (C): HA 4.414 4.414 4.750 -0.336
RESID 52 (C): CA 54.800 54.800 57.943 -3.143
RESID 52 (C): CB 44.000 44.000 31.593 12.407
RESID 52 (C): H 9.550 9.550 7.567 1.983
RESID 53 (E): N 120.972 120.972 120.748 0.224
RESID 53 (E): HA 4.247 4.247 4.405 -0.158
RESID 53 (E): CA 55.300 55.300 56.380 -1.079
RESID 53 (E): CB 31.073 31.073 31.187 -0.114
RESID 53 (E): H 8.335 8.335 8.410 -0.075
N HA C CA CB H
RESID 4 (C): -5.073 0.417 ----- -2.809 14.246 -0.094
RESID 5 (K): -0.017 1.024 ----- -1.472 0.803 0.268
RESID 6 (K): -1.644 0.229 ----- -0.113 0.968 0.914
RESID 7 (V): 2.871 0.058 ----- 1.049 0.056 0.282
RESID 8 (Y): 0.808 0.024 ----- -3.373 -3.851 0.917
RESID 9 (E): 7.623 0.050 ----- -0.719 -1.010 -0.017
RESID 10 (N): 1.436 -0.461 ----- 0.926 -2.198 1.086
RESID 11 (Y): 0.337 -0.606 ----- 2.116 -0.859 -0.854
RESID 12 (P): ----- -0.105 ----- -0.977 -2.247 -----
RESID 13 (V): -1.960 0.075 ----- 0.724 -0.527 -0.389
RESID 14 (S): 1.544 -0.069 ----- -0.076 -1.310 0.187
RESID 15 (K): -0.616 -0.098 ----- 0.786 -0.709 -0.494
RESID 16 (C): -3.615 0.420 ----- -3.044 14.261 0.170
RESID 17 (Q): -2.112 0.199 ----- -1.567 -0.301 -0.135
RESID 18 (L): 1.065 -0.024 ----- -0.042 -0.063 -0.134
RESID 19 (A): -1.350 0.101 ----- -1.860 -0.605 -0.395
RESID 20 (N): 1.200 0.119 ----- -1.246 1.265 0.248
RESID 21 (Q): 1.624 -0.530 ----- 0.152 0.142 -0.120
RESID 22 (C): -1.015 -0.000 ----- -5.734 12.033 0.556
RESID 23 (N): 0.694 -0.665 ----- 0.284 0.469 -0.305
RESID 24 (Y): -2.306 -0.235 ----- -0.222 -0.322 0.290
RESID 25 (D): 2.474 0.317 ----- 0.442 -1.596 0.661
RESID 26 (C): -0.456 -0.213 ----- -1.518 10.024 0.859
RESID 27 (K): 0.818 -0.241 ----- 1.238 0.051 -0.865
RESID 28 (L): -1.502 -0.139 ----- -0.517 -0.667 0.366
RESID 29 (D): -1.419 -0.169 ----- -1.306 -1.405 0.448
RESID 30 (K): -4.485 0.132 ----- -2.996 -1.490 -1.280
RESID 31 (H): -3.225 0.267 ----- -0.042 -3.021 -0.909
RESID 32 (A): 0.208 0.076 ----- -1.180 -1.070 0.246
RESID 33 (R): -3.536 0.104 ----- -0.686 -0.380 -0.046
RESID 34 (S): -0.181 -0.402 ----- 0.173 -2.403 0.343
RESID 35 (G): 0.565 ----- ----- 0.819 ----- -0.037
RESID 36 (E): -3.745 -0.562 ----- 0.596 -2.146 -0.764
RESID 37 (C): 1.841 0.848 ----- -2.350 17.177 0.174
RESID 38 (F): -0.355 -0.170 ----- 0.784 0.536 -0.130
RESID 39 (Y): 0.401 -0.098 ----- 0.529 0.149 0.066
RESID 40 (K): 0.929 -0.293 ----- 0.942 -1.510 -0.117
RESID 41 (E): 1.175 0.024 ----- -1.341 -0.897 0.029
RESID 42 (K): -3.014 -0.365 ----- -0.607 -1.692 -0.044
RESID 43 (R): 0.617 -0.306 ----- 0.315 -1.865 -0.088
RESID 44 (N): -1.493 0.268 ----- -1.543 -0.014 -0.178
RESID 45 (L): 4.442 -0.273 ----- 1.355 -2.433 -0.137
RESID 46 (Q): 1.248 -0.029 ----- -0.240 -1.159 -0.246
RESID 47 (C): 1.214 -0.191 ----- -3.940 10.067 0.235
RESID 48 (I): 3.519 -0.347 ----- 0.476 -2.483 -0.304
RESID 49 (C): 2.110 0.790 ----- -7.717 6.086 -0.340
RESID 50 (D): 2.981 0.599 ----- -1.464 -1.393 0.386
RESID 51 (Y): 3.362 -0.576 ----- 1.912 -0.133 1.096
RESID 52 (C): 4.006 -0.336 ----- -3.143 12.407 1.983
RESID 53 (E): 0.224 -0.158 ----- -1.079 -0.114 -0.075
DATA CS_STAT_INFO N RMS: 2.465 ppm Count: 49 Average Difference: -0.168 +/- 2.485 ppm
DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 52 Average Difference: 0.021 +/- 0.368 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: 2.007 ppm Count: 51 Average Difference: 0.749 +/- 1.880 ppm
DATA CS_STAT_INFO CB RMS: 5.148 ppm Count: 50 Average Difference: -1.182 +/- 5.061 ppm
DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 50 Average Difference: -0.070 +/- 0.571 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.381 -0.111
RESID 3 (K): CA 57.211 57.211 56.625 0.586
RESID 3 (K): CB 32.322 32.322 33.108 -0.786
RESID 3 (K): H 8.214 8.214 8.149 0.065
RESID 4 (C): N 116.570 116.570 118.085 -1.515
RESID 4 (C): HA 4.694 4.694 4.340 0.354
RESID 4 (C): CA 56.772 56.772 59.730 -2.958
RESID 4 (C): CB 41.600 41.600 26.425 15.175
RESID 4 (C): H 8.430 8.430 8.199 0.231
RESID 5 (K): N 118.500 118.500 118.577 -0.077
RESID 5 (K): HA 5.502 5.502 4.474 1.028
RESID 5 (K): CA 54.566 54.566 56.035 -1.469
RESID 5 (K): CB 34.300 34.300 33.534 0.766
RESID 5 (K): H 7.965 7.965 7.740 0.225
RESID 6 (K): N 121.002 121.002 121.902 -0.900
RESID 6 (K): HA 4.713 4.713 4.503 0.210
RESID 6 (K): CA 55.000 55.000 55.254 -0.254
RESID 6 (K): CB 36.573 36.573 35.419 1.155
RESID 6 (K): H 8.980 8.980 7.938 1.042
RESID 7 (V): N 127.157 127.157 124.597 2.560
RESID 7 (V): HA 3.913 3.913 3.895 0.018
RESID 7 (V): CA 63.400 63.400 61.622 1.778
RESID 7 (V): CB 32.664 32.664 32.430 0.234
RESID 7 (V): H 8.756 8.756 8.368 0.388
RESID 8 (Y): N 129.707 129.707 129.186 0.521
RESID 8 (Y): HA 4.383 4.383 4.385 -0.002
RESID 8 (Y): CA 55.150 55.150 58.529 -3.379
RESID 8 (Y): CB 35.621 35.621 39.619 -3.998
RESID 8 (Y): H 9.160 9.160 8.321 0.839
RESID 9 (E): N 130.601 130.601 123.154 7.447
RESID 9 (E): HA 4.120 4.120 4.087 0.033
RESID 9 (E): CA 57.898 57.898 58.820 -0.922
RESID 9 (E): CB 29.013 29.013 30.123 -1.110
RESID 9 (E): H 8.964 8.964 8.855 0.109
RESID 10 (N): N 115.766 115.766 115.192 0.574
RESID 10 (N): HA 4.365 4.365 4.878 -0.513
RESID 10 (N): CA 54.200 54.200 53.443 0.757
RESID 10 (N): CB 36.960 36.960 39.574 -2.614
RESID 10 (N): H 9.232 9.232 8.366 0.866
RESID 11 (Y): N 122.267 122.267 123.410 -1.143
RESID 11 (Y): HA 4.135 4.135 4.785 -0.650
RESID 11 (Y): CA 56.947 56.947 54.957 1.990
RESID 11 (Y): CB 39.105 39.105 40.232 -1.127
RESID 11 (Y): H 7.473 7.473 8.385 -0.912
RESID 12 (P): HA 4.432 4.432 4.531 -0.099
RESID 12 (P): CA 61.847 61.847 62.880 -1.033
RESID 12 (P): CB 30.250 30.250 32.445 -2.195
RESID 13 (V): N 123.595 123.595 125.368 -1.773
RESID 13 (V): HA 3.754 3.754 3.688 0.066
RESID 13 (V): CA 65.500 65.500 64.846 0.654
RESID 13 (V): CB 31.111 31.111 31.694 -0.583
RESID 13 (V): H 8.102 8.102 8.585 -0.483
RESID 14 (S): N 116.945 116.945 115.662 1.283
RESID 14 (S): HA 4.119 4.119 4.307 -0.188
RESID 14 (S): CA 61.050 61.050 61.485 -0.435
RESID 14 (S): CB 61.239 61.239 62.646 -1.407
RESID 14 (S): H 8.387 8.387 8.274 0.113
RESID 15 (K): N 121.073 121.073 122.275 -1.202
RESID 15 (K): HA 4.069 4.069 4.135 -0.066
RESID 15 (K): CA 59.300 59.300 58.567 0.733
RESID 15 (K): CB 31.235 31.235 31.911 -0.676
RESID 15 (K): H 7.821 7.821 8.391 -0.570
RESID 16 (C): N 115.469 115.469 119.256 -3.787
RESID 16 (C): HA 4.736 4.736 4.295 0.441
RESID 16 (C): CA 57.800 57.800 61.081 -3.281
RESID 16 (C): CB 40.254 40.254 25.990 14.264
RESID 16 (C): H 7.844 7.844 7.733 0.111
RESID 17 (Q): N 115.128 115.128 117.612 -2.484
RESID 17 (Q): HA 4.213 4.213 4.013 0.200
RESID 17 (Q): CA 56.100 56.100 57.639 -1.539
RESID 17 (Q): CB 28.600 28.600 28.896 -0.296
RESID 17 (Q): H 7.381 7.381 7.481 -0.100
RESID 18 (L): N 120.972 120.972 119.611 1.361
RESID 18 (L): HA 4.506 4.506 4.550 -0.044
RESID 18 (L): CA 53.300 53.300 53.451 -0.151
RESID 18 (L): CB 42.094 42.094 42.133 -0.039
RESID 18 (L): H 7.286 7.286 7.470 -0.184
RESID 19 (A): N 127.694 127.694 128.910 -1.216
RESID 19 (A): HA 4.115 4.115 4.025 0.090
RESID 19 (A): CA 53.600 53.600 55.418 -1.818
RESID 19 (A): CB 17.900 17.900 18.578 -0.678
RESID 19 (A): H 8.556 8.556 8.978 -0.422
RESID 20 (N): N 116.006 116.006 115.131 0.875
RESID 20 (N): HA 4.628 4.628 4.478 0.150
RESID 20 (N): CA 54.700 54.700 55.971 -1.270
RESID 20 (N): CB 38.993 38.993 37.978 1.015
RESID 20 (N): H 9.044 9.044 8.801 0.243
RESID 21 (Q): N 122.731 122.731 120.846 1.885
RESID 21 (Q): HA 3.831 3.831 4.307 -0.476
RESID 21 (Q): CA 59.200 59.200 59.163 0.037
RESID 21 (Q): CB 29.090 29.090 28.927 0.163
RESID 21 (Q): H 7.662 7.662 7.659 0.003
RESID 22 (C): N 118.925 118.925 119.933 -1.008
RESID 22 (C): HA 4.263 4.263 4.261 0.002
RESID 22 (C): CA 58.100 58.100 63.830 -5.730
RESID 22 (C): CB 38.500 38.500 26.465 12.036
RESID 22 (C): H 8.475 8.475 7.915 0.560
RESID 23 (N): N 118.714 118.714 117.994 0.720
RESID 23 (N): HA 3.806 3.806 4.464 -0.658
RESID 23 (N): CA 57.400 57.400 57.082 0.318
RESID 23 (N): CB 39.031 39.031 38.574 0.457
RESID 23 (N): H 7.972 7.972 8.251 -0.279
RESID 24 (Y): N 117.828 117.828 120.151 -2.323
RESID 24 (Y): HA 3.914 3.914 4.155 -0.241
RESID 24 (Y): CA 61.200 61.200 61.438 -0.238
RESID 24 (Y): CB 38.083 38.083 38.430 -0.347
RESID 24 (Y): H 8.107 8.107 7.840 0.267
RESID 25 (D): N 119.620 119.620 117.167 2.453
RESID 25 (D): HA 4.629 4.629 4.336 0.293
RESID 25 (D): CA 57.400 57.400 56.921 0.479
RESID 25 (D): CB 40.300 40.300 41.926 -1.626
RESID 25 (D): H 9.064 9.064 8.415 0.649
RESID 26 (C): N 120.031 120.031 120.470 -0.439
RESID 26 (C): HA 4.105 4.105 4.317 -0.212
RESID 26 (C): CA 60.200 60.200 61.733 -1.533
RESID 26 (C): CB 36.600 36.600 26.579 10.021
RESID 26 (C): H 9.280 9.280 8.421 0.859
RESID 27 (K): N 119.838 119.838 119.032 0.806
RESID 27 (K): HA 4.104 4.104 4.265 -0.161
RESID 27 (K): CA 59.300 59.300 58.086 1.214
RESID 27 (K): CB 32.200 32.200 32.092 0.108
RESID 27 (K): H 7.646 7.646 8.483 -0.837
RESID 28 (L): N 119.791 119.791 121.215 -1.424
RESID 28 (L): HA 4.035 4.035 4.408 -0.373
RESID 28 (L): CA 57.200 57.200 57.741 -0.541
RESID 28 (L): CB 41.992 41.992 42.805 -0.813
RESID 28 (L): H 8.257 8.257 7.949 0.308
RESID 29 (D): N 116.737 116.737 119.514 -2.777
RESID 29 (D): HA 4.476 4.476 4.634 -0.158
RESID 29 (D): CA 55.597 55.597 56.504 -0.907
RESID 29 (D): CB 40.300 40.300 41.610 -1.310
RESID 29 (D): H 8.977 8.977 8.591 0.386
RESID 30 (K): N 111.907 111.907 116.773 -4.866
RESID 30 (K): HA 4.481 4.481 4.288 0.193
RESID 30 (K): CA 52.979 52.979 56.382 -3.403
RESID 30 (K): CB 31.484 31.484 33.004 -1.520
RESID 30 (K): H 6.618 6.618 7.795 -1.177
RESID 31 (H): N 112.966 112.966 116.070 -3.104
RESID 31 (H): HA 4.542 4.542 4.291 0.251
RESID 31 (H): CA 55.900 55.900 56.438 -0.537
RESID 31 (H): CB 25.467 25.467 28.573 -3.106
RESID 31 (H): H 7.013 7.013 7.998 -0.985
RESID 32 (A): N 120.001 120.001 120.197 -0.196
RESID 32 (A): HA 4.055 4.055 3.938 0.117
RESID 32 (A): CA 50.400 50.400 51.808 -1.408
RESID 32 (A): CB 18.900 18.900 19.732 -0.832
RESID 32 (A): H 7.644 7.644 7.296 0.348
RESID 33 (R): N 116.588 116.588 120.263 -3.675
RESID 33 (R): HA 4.137 4.137 3.965 0.172
RESID 33 (R): CA 57.898 57.898 58.731 -0.833
RESID 33 (R): CB 30.387 30.387 30.752 -0.365
RESID 33 (R): H 8.254 8.254 8.381 -0.127
RESID 34 (S): N 109.178 109.178 109.161 0.017
RESID 34 (S): HA 4.593 4.593 4.737 -0.144
RESID 34 (S): CA 57.500 57.500 57.520 -0.020
RESID 34 (S): CB 64.825 64.825 66.499 -1.674
RESID 34 (S): H 7.989 7.989 7.645 0.344
RESID 35 (G): N 107.345 107.345 106.754 0.591
RESID 35 (G): CA 46.700 46.700 45.839 0.861
RESID 35 (G): H 8.633 8.633 8.662 -0.029
RESID 36 (E): N 118.288 118.288 121.942 -3.654
RESID 36 (E): HA 4.292 4.292 4.857 -0.565
RESID 36 (E): CA 55.200 55.200 54.616 0.584
RESID 36 (E): CB 32.664 32.664 34.849 -2.186
RESID 36 (E): H 8.236 8.236 9.022 -0.786
RESID 37 (C): N 120.776 120.776 118.945 1.831
RESID 37 (C): HA 6.003 6.003 5.166 0.837
RESID 37 (C): CA 56.200 56.200 58.556 -2.356
RESID 37 (C): CB 45.700 45.700 28.534 17.166
RESID 37 (C): H 8.856 8.856 8.686 0.170
RESID 38 (F): N 121.520 121.520 121.865 -0.345
RESID 38 (F): HA 4.687 4.687 4.856 -0.169
RESID 38 (F): CA 56.500 56.500 55.709 0.791
RESID 38 (F): CB 43.013 43.013 42.468 0.545
RESID 38 (F): H 9.082 9.082 9.223 -0.141
RESID 39 (Y): N 122.581 122.581 122.187 0.394
RESID 39 (Y): HA 4.612 4.612 4.709 -0.097
RESID 39 (Y): CA 57.800 57.800 57.267 0.533
RESID 39 (Y): CB 38.100 38.100 37.949 0.151
RESID 39 (Y): H 8.683 8.683 8.619 0.064
RESID 40 (K): N 126.022 126.022 125.431 0.591
RESID 40 (K): HA 4.319 4.319 4.574 -0.255
RESID 40 (K): CA 55.700 55.700 55.221 0.479
RESID 40 (K): CB 32.800 32.800 34.066 -1.266
RESID 40 (K): H 8.319 8.319 8.449 -0.130
RESID 41 (E): N 120.017 120.017 117.802 2.215
RESID 41 (E): HA 4.127 4.127 4.103 0.024
RESID 41 (E): CA 56.800 56.800 57.970 -1.170
RESID 41 (E): CB 29.063 29.063 28.916 0.147
RESID 41 (E): H 8.657 8.657 8.535 0.122
RESID 42 (K): N 116.887 116.887 121.074 -4.187
RESID 42 (K): HA 3.792 3.792 4.211 -0.419
RESID 42 (K): CA 57.700 57.700 57.978 -0.278
RESID 42 (K): CB 30.800 30.800 32.587 -1.787
RESID 42 (K): H 8.468 8.468 8.307 0.161
RESID 43 (R): N 115.559 115.559 116.828 -1.269
RESID 43 (R): HA 4.226 4.226 4.460 -0.234
RESID 43 (R): CA 56.000 56.000 55.873 0.127
RESID 43 (R): CB 29.800 29.800 30.581 -0.781
RESID 43 (R): H 8.165 8.165 8.024 0.141
RESID 44 (N): N 117.868 117.868 119.080 -1.212
RESID 44 (N): HA 4.881 4.881 4.621 0.260
RESID 44 (N): CA 52.400 52.400 54.086 -1.686
RESID 44 (N): CB 39.200 39.200 39.000 0.200
RESID 44 (N): H 7.983 7.983 7.861 0.122
RESID 45 (L): N 125.712 125.712 121.352 4.360
RESID 45 (L): HA 4.306 4.306 4.616 -0.310
RESID 45 (L): CA 55.100 55.100 53.744 1.356
RESID 45 (L): CB 43.067 43.067 45.754 -2.687
RESID 45 (L): H 8.193 8.193 8.349 -0.156
RESID 46 (Q): N 120.613 120.613 119.358 1.255
RESID 46 (Q): HA 4.665 4.665 4.693 -0.028
RESID 46 (Q): CA 54.000 54.000 54.276 -0.276
RESID 46 (Q): CB 32.961 32.961 34.137 -1.176
RESID 46 (Q): H 8.425 8.425 8.627 -0.202
RESID 47 (C): N 122.193 122.193 121.039 1.154
RESID 47 (C): HA 4.803 4.803 4.996 -0.193
RESID 47 (C): CA 54.700 54.700 58.635 -3.935
RESID 47 (C): CB 38.000 38.000 27.909 10.091
RESID 47 (C): H 9.198 9.198 8.967 0.231
RESID 48 (I): N 129.093 129.093 125.607 3.486
RESID 48 (I): HA 4.300 4.300 4.645 -0.345
RESID 48 (I): CA 60.200 60.200 59.723 0.477
RESID 48 (I): CB 38.100 38.100 40.571 -2.471
RESID 48 (I): H 8.696 8.696 9.013 -0.317
RESID 49 (C): N 126.279 126.279 124.146 2.133
RESID 49 (C): HA 5.267 5.267 4.478 0.789
RESID 49 (C): CA 51.387 51.387 59.037 -7.650
RESID 49 (C): CB 35.547 35.547 29.514 6.034
RESID 49 (C): H 8.555 8.555 8.906 -0.351
RESID 50 (D): N 122.491 122.491 119.640 2.851
RESID 50 (D): HA 5.463 5.463 4.838 0.625
RESID 50 (D): CA 52.100 52.100 53.627 -1.527
RESID 50 (D): CB 43.046 43.046 44.546 -1.500
RESID 50 (D): H 8.813 8.813 8.413 0.400
RESID 51 (Y): N 124.921 124.921 121.397 3.524
RESID 51 (Y): HA 4.200 4.200 4.800 -0.600
RESID 51 (Y): CA 59.100 59.100 57.011 2.089
RESID 51 (Y): CB 38.500 38.500 38.456 0.044
RESID 51 (Y): H 9.633 9.633 8.581 1.052
RESID 52 (C): N 120.435 120.435 116.818 3.617
RESID 52 (C): HA 4.414 4.414 4.757 -0.343
RESID 52 (C): CA 54.800 54.800 57.936 -3.136
RESID 52 (C): CB 44.000 44.000 30.949 13.051
RESID 52 (C): H 9.550 9.550 7.866 1.684
RESID 53 (E): N 120.972 120.972 118.363 2.609
RESID 53 (E): HA 4.247 4.247 4.647 -0.400
RESID 53 (E): CA 55.300 55.300 55.531 -0.231
RESID 53 (E): CB 31.073 31.073 31.189 -0.116
RESID 53 (E): H 8.335 8.335 8.303 0.032
N HA C CA CB H
RESID 4 (C): -1.515 0.354 ----- -2.958 15.175 0.231
RESID 5 (K): -0.077 1.028 ----- -1.469 0.766 0.225
RESID 6 (K): -0.900 0.210 ----- -0.254 1.155 1.042
RESID 7 (V): 2.560 0.018 ----- 1.778 0.234 0.388
RESID 8 (Y): 0.521 -0.002 ----- -3.379 -3.998 0.839
RESID 9 (E): 7.447 0.033 ----- -0.922 -1.110 0.109
RESID 10 (N): 0.574 -0.513 ----- 0.757 -2.614 0.866
RESID 11 (Y): -1.143 -0.650 ----- 1.990 -1.127 -0.912
RESID 12 (P): ----- -0.099 ----- -1.033 -2.195 -----
RESID 13 (V): -1.773 0.066 ----- 0.654 -0.583 -0.483
RESID 14 (S): 1.283 -0.188 ----- -0.435 -1.407 0.113
RESID 15 (K): -1.202 -0.066 ----- 0.733 -0.676 -0.570
RESID 16 (C): -3.787 0.441 ----- -3.281 14.264 0.111
RESID 17 (Q): -2.484 0.200 ----- -1.539 -0.296 -0.100
RESID 18 (L): 1.361 -0.044 ----- -0.151 -0.039 -0.184
RESID 19 (A): -1.216 0.090 ----- -1.818 -0.678 -0.422
RESID 20 (N): 0.875 0.150 ----- -1.270 1.015 0.243
RESID 21 (Q): 1.885 -0.476 ----- 0.037 0.163 0.003
RESID 22 (C): -1.008 0.002 ----- -5.730 12.036 0.560
RESID 23 (N): 0.720 -0.658 ----- 0.318 0.457 -0.279
RESID 24 (Y): -2.323 -0.241 ----- -0.238 -0.347 0.267
RESID 25 (D): 2.453 0.293 ----- 0.479 -1.626 0.649
RESID 26 (C): -0.439 -0.212 ----- -1.533 10.021 0.859
RESID 27 (K): 0.806 -0.161 ----- 1.214 0.108 -0.837
RESID 28 (L): -1.424 -0.373 ----- -0.541 -0.813 0.308
RESID 29 (D): -2.777 -0.158 ----- -0.907 -1.310 0.386
RESID 30 (K): -4.866 0.193 ----- -3.403 -1.520 -1.177
RESID 31 (H): -3.104 0.251 ----- -0.537 -3.106 -0.985
RESID 32 (A): -0.196 0.117 ----- -1.408 -0.832 0.348
RESID 33 (R): -3.675 0.172 ----- -0.833 -0.365 -0.127
RESID 34 (S): 0.017 -0.144 ----- -0.020 -1.674 0.344
RESID 35 (G): 0.591 ----- ----- 0.861 ----- -0.029
RESID 36 (E): -3.654 -0.565 ----- 0.584 -2.186 -0.786
RESID 37 (C): 1.831 0.837 ----- -2.356 17.166 0.170
RESID 38 (F): -0.345 -0.169 ----- 0.791 0.545 -0.141
RESID 39 (Y): 0.394 -0.097 ----- 0.533 0.151 0.064
RESID 40 (K): 0.591 -0.255 ----- 0.479 -1.266 -0.130
RESID 41 (E): 2.215 0.024 ----- -1.170 0.147 0.122
RESID 42 (K): -4.187 -0.419 ----- -0.278 -1.787 0.161
RESID 43 (R): -1.269 -0.234 ----- 0.127 -0.781 0.141
RESID 44 (N): -1.212 0.260 ----- -1.686 0.200 0.122
RESID 45 (L): 4.360 -0.310 ----- 1.356 -2.687 -0.156
RESID 46 (Q): 1.255 -0.028 ----- -0.276 -1.176 -0.202
RESID 47 (C): 1.154 -0.193 ----- -3.935 10.091 0.231
RESID 48 (I): 3.486 -0.345 ----- 0.477 -2.471 -0.317
RESID 49 (C): 2.133 0.789 ----- -7.650 6.034 -0.351
RESID 50 (D): 2.851 0.625 ----- -1.527 -1.500 0.400
RESID 51 (Y): 3.524 -0.600 ----- 2.089 0.044 1.052
RESID 52 (C): 3.617 -0.343 ----- -3.136 13.051 1.684
RESID 53 (E): 2.609 -0.400 ----- -0.231 -0.116 0.032
DATA CS_STAT_INFO N RMS: 2.450 ppm Count: 49 Average Difference: -0.133 +/- 2.471 ppm
DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 52 Average Difference: 0.032 +/- 0.372 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: 2.025 ppm Count: 51 Average Difference: 0.785 +/- 1.885 ppm
DATA CS_STAT_INFO CB RMS: 5.230 ppm Count: 50 Average Difference: -1.235 +/- 5.134 ppm
DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 50 Average Difference: -0.079 +/- 0.546 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.339 -0.069
RESID 3 (K): CA 57.211 57.211 56.462 0.749
RESID 3 (K): CB 32.322 32.322 32.800 -0.478
RESID 3 (K): H 8.214 8.214 8.104 0.110
RESID 4 (C): N 116.570 116.570 118.529 -1.959
RESID 4 (C): HA 4.694 4.694 4.355 0.339
RESID 4 (C): CA 56.772 56.772 59.756 -2.984
RESID 4 (C): CB 41.600 41.600 26.264 15.336
RESID 4 (C): H 8.430 8.430 8.211 0.219
RESID 5 (K): N 118.500 118.500 118.461 0.039
RESID 5 (K): HA 5.502 5.502 4.470 1.032
RESID 5 (K): CA 54.566 54.566 55.985 -1.419
RESID 5 (K): CB 34.300 34.300 33.488 0.812
RESID 5 (K): H 7.965 7.965 7.710 0.255
RESID 6 (K): N 121.002 121.002 121.825 -0.823
RESID 6 (K): HA 4.713 4.713 4.521 0.192
RESID 6 (K): CA 55.000 55.000 55.180 -0.180
RESID 6 (K): CB 36.573 36.573 35.454 1.119
RESID 6 (K): H 8.980 8.980 8.010 0.970
RESID 7 (V): N 127.157 127.157 124.362 2.795
RESID 7 (V): HA 3.913 3.913 3.892 0.021
RESID 7 (V): CA 63.400 63.400 62.355 1.045
RESID 7 (V): CB 32.664 32.664 32.685 -0.021
RESID 7 (V): H 8.756 8.756 8.515 0.241
RESID 8 (Y): N 129.707 129.707 129.371 0.336
RESID 8 (Y): HA 4.383 4.383 4.358 0.025
RESID 8 (Y): CA 55.150 55.150 58.629 -3.479
RESID 8 (Y): CB 35.621 35.621 39.636 -4.016
RESID 8 (Y): H 9.160 9.160 8.299 0.861
RESID 9 (E): N 130.601 130.601 123.019 7.582
RESID 9 (E): HA 4.120 4.120 4.101 0.019
RESID 9 (E): CA 57.898 57.898 58.706 -0.808
RESID 9 (E): CB 29.013 29.013 29.960 -0.947
RESID 9 (E): H 8.964 8.964 8.856 0.108
RESID 10 (N): N 115.766 115.766 114.846 0.920
RESID 10 (N): HA 4.365 4.365 4.840 -0.475
RESID 10 (N): CA 54.200 54.200 53.161 1.039
RESID 10 (N): CB 36.960 36.960 38.911 -1.952
RESID 10 (N): H 9.232 9.232 8.336 0.896
RESID 11 (Y): N 122.267 122.267 122.749 -0.482
RESID 11 (Y): HA 4.135 4.135 4.774 -0.639
RESID 11 (Y): CA 56.947 56.947 54.960 1.987
RESID 11 (Y): CB 39.105 39.105 39.588 -0.483
RESID 11 (Y): H 7.473 7.473 8.335 -0.862
RESID 12 (P): HA 4.432 4.432 4.545 -0.113
RESID 12 (P): CA 61.847 61.847 62.839 -0.992
RESID 12 (P): CB 30.250 30.250 32.522 -2.272
RESID 13 (V): N 123.595 123.595 125.545 -1.950
RESID 13 (V): HA 3.754 3.754 3.700 0.054
RESID 13 (V): CA 65.500 65.500 64.791 0.709
RESID 13 (V): CB 31.111 31.111 31.686 -0.574
RESID 13 (V): H 8.102 8.102 8.600 -0.498
RESID 14 (S): N 116.945 116.945 115.677 1.268
RESID 14 (S): HA 4.119 4.119 4.204 -0.085
RESID 14 (S): CA 61.050 61.050 61.754 -0.704
RESID 14 (S): CB 61.239 61.239 62.612 -1.373
RESID 14 (S): H 8.387 8.387 8.298 0.089
RESID 15 (K): N 121.073 121.073 122.486 -1.413
RESID 15 (K): HA 4.069 4.069 4.113 -0.044
RESID 15 (K): CA 59.300 59.300 58.848 0.452
RESID 15 (K): CB 31.235 31.235 32.048 -0.813
RESID 15 (K): H 7.821 7.821 8.322 -0.501
RESID 16 (C): N 115.469 115.469 118.732 -3.263
RESID 16 (C): HA 4.736 4.736 4.297 0.439
RESID 16 (C): CA 57.800 57.800 60.980 -3.179
RESID 16 (C): CB 40.254 40.254 25.921 14.333
RESID 16 (C): H 7.844 7.844 7.650 0.194
RESID 17 (Q): N 115.128 115.128 117.149 -2.021
RESID 17 (Q): HA 4.213 4.213 4.026 0.187
RESID 17 (Q): CA 56.100 56.100 57.576 -1.476
RESID 17 (Q): CB 28.600 28.600 28.959 -0.359
RESID 17 (Q): H 7.381 7.381 7.505 -0.124
RESID 18 (L): N 120.972 120.972 119.777 1.195
RESID 18 (L): HA 4.506 4.506 4.598 -0.092
RESID 18 (L): CA 53.300 53.300 53.316 -0.016
RESID 18 (L): CB 42.094 42.094 42.387 -0.293
RESID 18 (L): H 7.286 7.286 7.774 -0.488
RESID 19 (A): N 127.694 127.694 128.836 -1.142
RESID 19 (A): HA 4.115 4.115 4.034 0.081
RESID 19 (A): CA 53.600 53.600 55.566 -1.966
RESID 19 (A): CB 17.900 17.900 18.468 -0.568
RESID 19 (A): H 8.556 8.556 8.976 -0.420
RESID 20 (N): N 116.006 116.006 115.042 0.964
RESID 20 (N): HA 4.628 4.628 4.406 0.222
RESID 20 (N): CA 54.700 54.700 56.345 -1.645
RESID 20 (N): CB 38.993 38.993 37.775 1.218
RESID 20 (N): H 9.044 9.044 8.788 0.256
RESID 21 (Q): N 122.731 122.731 120.714 2.017
RESID 21 (Q): HA 3.831 3.831 4.286 -0.455
RESID 21 (Q): CA 59.200 59.200 59.219 -0.019
RESID 21 (Q): CB 29.090 29.090 28.782 0.308
RESID 21 (Q): H 7.662 7.662 7.425 0.237
RESID 22 (C): N 118.925 118.925 119.950 -1.025
RESID 22 (C): HA 4.263 4.263 4.153 0.110
RESID 22 (C): CA 58.100 58.100 63.720 -5.620
RESID 22 (C): CB 38.500 38.500 26.402 12.098
RESID 22 (C): H 8.475 8.475 7.875 0.600
RESID 23 (N): N 118.714 118.714 118.127 0.587
RESID 23 (N): HA 3.806 3.806 4.431 -0.625
RESID 23 (N): CA 57.400 57.400 57.066 0.334
RESID 23 (N): CB 39.031 39.031 38.551 0.480
RESID 23 (N): H 7.972 7.972 8.300 -0.328
RESID 24 (Y): N 117.828 117.828 120.143 -2.315
RESID 24 (Y): HA 3.914 3.914 4.129 -0.215
RESID 24 (Y): CA 61.200 61.200 61.444 -0.244
RESID 24 (Y): CB 38.083 38.083 38.419 -0.336
RESID 24 (Y): H 8.107 8.107 7.897 0.210
RESID 25 (D): N 119.620 119.620 117.199 2.421
RESID 25 (D): HA 4.629 4.629 4.347 0.282
RESID 25 (D): CA 57.400 57.400 56.834 0.566
RESID 25 (D): CB 40.300 40.300 41.959 -1.659
RESID 25 (D): H 9.064 9.064 8.410 0.654
RESID 26 (C): N 120.031 120.031 120.407 -0.376
RESID 26 (C): HA 4.105 4.105 4.239 -0.134
RESID 26 (C): CA 60.200 60.200 61.651 -1.451
RESID 26 (C): CB 36.600 36.600 26.533 10.067
RESID 26 (C): H 9.280 9.280 8.375 0.905
RESID 27 (K): N 119.838 119.838 119.026 0.812
RESID 27 (K): HA 4.104 4.104 4.211 -0.107
RESID 27 (K): CA 59.300 59.300 58.030 1.270
RESID 27 (K): CB 32.200 32.200 32.030 0.170
RESID 27 (K): H 7.646 7.646 8.453 -0.807
RESID 28 (L): N 119.791 119.791 121.293 -1.502
RESID 28 (L): HA 4.035 4.035 4.326 -0.291
RESID 28 (L): CA 57.200 57.200 57.742 -0.542
RESID 28 (L): CB 41.992 41.992 43.014 -1.022
RESID 28 (L): H 8.257 8.257 7.902 0.355
RESID 29 (D): N 116.737 116.737 118.445 -1.708
RESID 29 (D): HA 4.476 4.476 4.708 -0.232
RESID 29 (D): CA 55.597 55.597 56.256 -0.659
RESID 29 (D): CB 40.300 40.300 41.848 -1.548
RESID 29 (D): H 8.977 8.977 8.654 0.323
RESID 30 (K): N 111.907 111.907 116.850 -4.943
RESID 30 (K): HA 4.481 4.481 4.386 0.095
RESID 30 (K): CA 52.979 52.979 55.817 -2.838
RESID 30 (K): CB 31.484 31.484 33.226 -1.742
RESID 30 (K): H 6.618 6.618 7.903 -1.285
RESID 31 (H): N 112.966 112.966 116.305 -3.339
RESID 31 (H): HA 4.542 4.542 4.294 0.248
RESID 31 (H): CA 55.900 55.900 56.601 -0.701
RESID 31 (H): CB 25.467 25.467 28.380 -2.913
RESID 31 (H): H 7.013 7.013 7.988 -0.975
RESID 32 (A): N 120.001 120.001 120.215 -0.214
RESID 32 (A): HA 4.055 4.055 3.972 0.083
RESID 32 (A): CA 50.400 50.400 51.786 -1.386
RESID 32 (A): CB 18.900 18.900 19.657 -0.757
RESID 32 (A): H 7.644 7.644 7.325 0.319
RESID 33 (R): N 116.588 116.588 120.512 -3.924
RESID 33 (R): HA 4.137 4.137 3.961 0.176
RESID 33 (R): CA 57.898 57.898 58.907 -1.009
RESID 33 (R): CB 30.387 30.387 30.651 -0.264
RESID 33 (R): H 8.254 8.254 8.386 -0.132
RESID 34 (S): N 109.178 109.178 109.217 -0.039
RESID 34 (S): HA 4.593 4.593 4.695 -0.102
RESID 34 (S): CA 57.500 57.500 57.585 -0.085
RESID 34 (S): CB 64.825 64.825 67.107 -2.282
RESID 34 (S): H 7.989 7.989 7.559 0.430
RESID 35 (G): N 107.345 107.345 106.768 0.577
RESID 35 (G): CA 46.700 46.700 45.806 0.895
RESID 35 (G): H 8.633 8.633 8.687 -0.054
RESID 36 (E): N 118.288 118.288 121.607 -3.319
RESID 36 (E): HA 4.292 4.292 4.838 -0.546
RESID 36 (E): CA 55.200 55.200 54.692 0.508
RESID 36 (E): CB 32.664 32.664 34.889 -2.224
RESID 36 (E): H 8.236 8.236 9.125 -0.889
RESID 37 (C): N 120.776 120.776 118.966 1.810
RESID 37 (C): HA 6.003 6.003 5.178 0.825
RESID 37 (C): CA 56.200 56.200 58.543 -2.343
RESID 37 (C): CB 45.700 45.700 28.544 17.156
RESID 37 (C): H 8.856 8.856 8.676 0.180
RESID 38 (F): N 121.520 121.520 121.871 -0.351
RESID 38 (F): HA 4.687 4.687 4.851 -0.164
RESID 38 (F): CA 56.500 56.500 55.702 0.798
RESID 38 (F): CB 43.013 43.013 42.502 0.511
RESID 38 (F): H 9.082 9.082 9.224 -0.142
RESID 39 (Y): N 122.581 122.581 121.832 0.749
RESID 39 (Y): HA 4.612 4.612 4.672 -0.060
RESID 39 (Y): CA 57.800 57.800 57.270 0.530
RESID 39 (Y): CB 38.100 38.100 37.762 0.338
RESID 39 (Y): H 8.683 8.683 8.698 -0.015
RESID 40 (K): N 126.022 126.022 125.668 0.354
RESID 40 (K): HA 4.319 4.319 4.619 -0.300
RESID 40 (K): CA 55.700 55.700 55.394 0.306
RESID 40 (K): CB 32.800 32.800 34.093 -1.293
RESID 40 (K): H 8.319 8.319 8.412 -0.093
RESID 41 (E): N 120.017 120.017 117.845 2.172
RESID 41 (E): HA 4.127 4.127 4.083 0.044
RESID 41 (E): CA 56.800 56.800 58.028 -1.228
RESID 41 (E): CB 29.063 29.063 29.052 0.011
RESID 41 (E): H 8.657 8.657 8.503 0.154
RESID 42 (K): N 116.887 116.887 121.258 -4.371
RESID 42 (K): HA 3.792 3.792 4.265 -0.473
RESID 42 (K): CA 57.700 57.700 58.024 -0.324
RESID 42 (K): CB 30.800 30.800 32.517 -1.717
RESID 42 (K): H 8.468 8.468 8.310 0.158
RESID 43 (R): N 115.559 115.559 116.730 -1.171
RESID 43 (R): HA 4.226 4.226 4.473 -0.247
RESID 43 (R): CA 56.000 56.000 55.886 0.114
RESID 43 (R): CB 29.800 29.800 30.630 -0.830
RESID 43 (R): H 8.165 8.165 8.106 0.059
RESID 44 (N): N 117.868 117.868 119.641 -1.773
RESID 44 (N): HA 4.881 4.881 4.637 0.244
RESID 44 (N): CA 52.400 52.400 53.967 -1.567
RESID 44 (N): CB 39.200 39.200 39.159 0.041
RESID 44 (N): H 7.983 7.983 7.890 0.093
RESID 45 (L): N 125.712 125.712 121.261 4.451
RESID 45 (L): HA 4.306 4.306 4.641 -0.335
RESID 45 (L): CA 55.100 55.100 53.715 1.385
RESID 45 (L): CB 43.067 43.067 45.797 -2.731
RESID 45 (L): H 8.193 8.193 8.401 -0.208
RESID 46 (Q): N 120.613 120.613 119.456 1.157
RESID 46 (Q): HA 4.665 4.665 4.678 -0.013
RESID 46 (Q): CA 54.000 54.000 54.408 -0.408
RESID 46 (Q): CB 32.961 32.961 33.979 -1.018
RESID 46 (Q): H 8.425 8.425 8.702 -0.277
RESID 47 (C): N 122.193 122.193 121.045 1.148
RESID 47 (C): HA 4.803 4.803 5.008 -0.205
RESID 47 (C): CA 54.700 54.700 58.610 -3.910
RESID 47 (C): CB 38.000 38.000 27.919 10.081
RESID 47 (C): H 9.198 9.198 8.955 0.243
RESID 48 (I): N 129.093 129.093 125.549 3.544
RESID 48 (I): HA 4.300 4.300 4.701 -0.401
RESID 48 (I): CA 60.200 60.200 59.707 0.493
RESID 48 (I): CB 38.100 38.100 40.701 -2.601
RESID 48 (I): H 8.696 8.696 9.052 -0.356
RESID 49 (C): N 126.279 126.279 124.293 1.986
RESID 49 (C): HA 5.267 5.267 4.487 0.780
RESID 49 (C): CA 51.387 51.387 58.959 -7.572
RESID 49 (C): CB 35.547 35.547 29.396 6.151
RESID 49 (C): H 8.555 8.555 8.920 -0.365
RESID 50 (D): N 122.491 122.491 119.632 2.859
RESID 50 (D): HA 5.463 5.463 4.851 0.612
RESID 50 (D): CA 52.100 52.100 53.657 -1.557
RESID 50 (D): CB 43.046 43.046 44.632 -1.586
RESID 50 (D): H 8.813 8.813 8.397 0.416
RESID 51 (Y): N 124.921 124.921 121.008 3.913
RESID 51 (Y): HA 4.200 4.200 4.834 -0.634
RESID 51 (Y): CA 59.100 59.100 57.211 1.889
RESID 51 (Y): CB 38.500 38.500 38.928 -0.428
RESID 51 (Y): H 9.633 9.633 8.545 1.088
RESID 52 (C): N 120.435 120.435 117.402 3.033
RESID 52 (C): HA 4.414 4.414 4.737 -0.323
RESID 52 (C): CA 54.800 54.800 58.181 -3.381
RESID 52 (C): CB 44.000 44.000 31.380 12.620
RESID 52 (C): H 9.550 9.550 8.913 0.637
RESID 53 (E): N 120.972 120.972 119.899 1.073
RESID 53 (E): HA 4.247 4.247 4.456 -0.209
RESID 53 (E): CA 55.300 55.300 55.825 -0.525
RESID 53 (E): CB 31.073 31.073 30.053 1.020
RESID 53 (E): H 8.335 8.335 8.187 0.148
N HA C CA CB H
RESID 4 (C): -1.959 0.339 ----- -2.984 15.336 0.219
RESID 5 (K): 0.039 1.032 ----- -1.419 0.812 0.255
RESID 6 (K): -0.823 0.192 ----- -0.180 1.119 0.970
RESID 7 (V): 2.795 0.021 ----- 1.045 -0.021 0.241
RESID 8 (Y): 0.336 0.025 ----- -3.479 -4.016 0.861
RESID 9 (E): 7.582 0.019 ----- -0.808 -0.947 0.108
RESID 10 (N): 0.920 -0.475 ----- 1.039 -1.952 0.896
RESID 11 (Y): -0.482 -0.639 ----- 1.987 -0.483 -0.862
RESID 12 (P): ----- -0.113 ----- -0.992 -2.272 -----
RESID 13 (V): -1.950 0.054 ----- 0.709 -0.574 -0.498
RESID 14 (S): 1.268 -0.085 ----- -0.704 -1.373 0.089
RESID 15 (K): -1.413 -0.044 ----- 0.452 -0.813 -0.501
RESID 16 (C): -3.263 0.439 ----- -3.179 14.333 0.194
RESID 17 (Q): -2.021 0.187 ----- -1.476 -0.359 -0.124
RESID 18 (L): 1.195 -0.092 ----- -0.016 -0.293 -0.488
RESID 19 (A): -1.142 0.081 ----- -1.966 -0.568 -0.420
RESID 20 (N): 0.964 0.222 ----- -1.645 1.218 0.256
RESID 21 (Q): 2.017 -0.455 ----- -0.019 0.308 0.237
RESID 22 (C): -1.025 0.110 ----- -5.620 12.098 0.600
RESID 23 (N): 0.587 -0.625 ----- 0.334 0.480 -0.328
RESID 24 (Y): -2.315 -0.215 ----- -0.244 -0.336 0.210
RESID 25 (D): 2.421 0.282 ----- 0.566 -1.659 0.654
RESID 26 (C): -0.376 -0.134 ----- -1.451 10.067 0.905
RESID 27 (K): 0.812 -0.107 ----- 1.270 0.170 -0.807
RESID 28 (L): -1.502 -0.291 ----- -0.542 -1.022 0.355
RESID 29 (D): -1.708 -0.232 ----- -0.659 -1.548 0.323
RESID 30 (K): -4.943 0.095 ----- -2.838 -1.742 -1.285
RESID 31 (H): -3.339 0.248 ----- -0.701 -2.913 -0.975
RESID 32 (A): -0.214 0.083 ----- -1.386 -0.757 0.319
RESID 33 (R): -3.924 0.176 ----- -1.009 -0.264 -0.132
RESID 34 (S): -0.039 -0.102 ----- -0.085 -2.282 0.430
RESID 35 (G): 0.577 ----- ----- 0.895 ----- -0.054
RESID 36 (E): -3.319 -0.546 ----- 0.508 -2.224 -0.889
RESID 37 (C): 1.810 0.825 ----- -2.343 17.156 0.180
RESID 38 (F): -0.351 -0.164 ----- 0.798 0.511 -0.142
RESID 39 (Y): 0.749 -0.060 ----- 0.530 0.338 -0.015
RESID 40 (K): 0.354 -0.300 ----- 0.306 -1.293 -0.093
RESID 41 (E): 2.172 0.044 ----- -1.228 0.011 0.154
RESID 42 (K): -4.371 -0.473 ----- -0.324 -1.717 0.158
RESID 43 (R): -1.171 -0.247 ----- 0.114 -0.830 0.059
RESID 44 (N): -1.773 0.244 ----- -1.567 0.041 0.093
RESID 45 (L): 4.451 -0.335 ----- 1.385 -2.731 -0.208
RESID 46 (Q): 1.157 -0.013 ----- -0.408 -1.018 -0.277
RESID 47 (C): 1.148 -0.205 ----- -3.910 10.081 0.243
RESID 48 (I): 3.544 -0.401 ----- 0.493 -2.601 -0.356
RESID 49 (C): 1.986 0.780 ----- -7.572 6.151 -0.365
RESID 50 (D): 2.859 0.612 ----- -1.557 -1.586 0.416
RESID 51 (Y): 3.913 -0.634 ----- 1.889 -0.428 1.088
RESID 52 (C): 3.033 -0.323 ----- -3.381 12.620 0.637
RESID 53 (E): 1.073 -0.209 ----- -0.525 1.020 0.148
DATA CS_STAT_INFO N RMS: 2.420 ppm Count: 49 Average Difference: -0.129 +/- 2.442 ppm
DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 52 Average Difference: 0.024 +/- 0.365 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: 1.999 ppm Count: 51 Average Difference: 0.807 +/- 1.847 ppm
DATA CS_STAT_INFO CB RMS: 5.231 ppm Count: 50 Average Difference: -1.255 +/- 5.130 ppm
DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 50 Average Difference: -0.052 +/- 0.516 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.310 -0.040
RESID 3 (K): CA 57.211 57.211 57.597 -0.386
RESID 3 (K): CB 32.322 32.322 32.827 -0.505
RESID 3 (K): H 8.214 8.214 8.541 -0.327
RESID 4 (C): N 116.570 116.570 116.454 0.116
RESID 4 (C): HA 4.694 4.694 4.322 0.372
RESID 4 (C): CA 56.772 56.772 59.750 -2.978
RESID 4 (C): CB 41.600 41.600 26.756 14.844
RESID 4 (C): H 8.430 8.430 8.352 0.078
RESID 5 (K): N 118.500 118.500 119.202 -0.702
RESID 5 (K): HA 5.502 5.502 4.450 1.052
RESID 5 (K): CA 54.566 54.566 56.157 -1.591
RESID 5 (K): CB 34.300 34.300 33.712 0.588
RESID 5 (K): H 7.965 7.965 7.749 0.216
RESID 6 (K): N 121.002 121.002 121.636 -0.634
RESID 6 (K): HA 4.713 4.713 4.548 0.165
RESID 6 (K): CA 55.000 55.000 55.247 -0.247
RESID 6 (K): CB 36.573 36.573 35.596 0.977
RESID 6 (K): H 8.980 8.980 7.963 1.017
RESID 7 (V): N 127.157 127.157 124.002 3.155
RESID 7 (V): HA 3.913 3.913 3.919 -0.006
RESID 7 (V): CA 63.400 63.400 62.604 0.796
RESID 7 (V): CB 32.664 32.664 32.870 -0.206
RESID 7 (V): H 8.756 8.756 8.460 0.296
RESID 8 (Y): N 129.707 129.707 129.317 0.390
RESID 8 (Y): HA 4.383 4.383 4.360 0.023
RESID 8 (Y): CA 55.150 55.150 58.773 -3.623
RESID 8 (Y): CB 35.621 35.621 39.689 -4.068
RESID 8 (Y): H 9.160 9.160 8.210 0.950
RESID 9 (E): N 130.601 130.601 122.995 7.606
RESID 9 (E): HA 4.120 4.120 4.071 0.049
RESID 9 (E): CA 57.898 57.898 58.828 -0.930
RESID 9 (E): CB 29.013 29.013 30.068 -1.055
RESID 9 (E): H 8.964 8.964 8.938 0.026
RESID 10 (N): N 115.766 115.766 113.752 2.014
RESID 10 (N): HA 4.365 4.365 4.817 -0.452
RESID 10 (N): CA 54.200 54.200 53.392 0.808
RESID 10 (N): CB 36.960 36.960 38.598 -1.638
RESID 10 (N): H 9.232 9.232 8.246 0.986
RESID 11 (Y): N 122.267 122.267 121.920 0.347
RESID 11 (Y): HA 4.135 4.135 4.765 -0.630
RESID 11 (Y): CA 56.947 56.947 54.837 2.110
RESID 11 (Y): CB 39.105 39.105 39.752 -0.646
RESID 11 (Y): H 7.473 7.473 8.267 -0.794
RESID 12 (P): HA 4.432 4.432 4.547 -0.115
RESID 12 (P): CA 61.847 61.847 62.853 -1.006
RESID 12 (P): CB 30.250 30.250 32.504 -2.254
RESID 13 (V): N 123.595 123.595 125.372 -1.777
RESID 13 (V): HA 3.754 3.754 3.683 0.071
RESID 13 (V): CA 65.500 65.500 64.630 0.870
RESID 13 (V): CB 31.111 31.111 31.864 -0.753
RESID 13 (V): H 8.102 8.102 8.559 -0.457
RESID 14 (S): N 116.945 116.945 114.784 2.161
RESID 14 (S): HA 4.119 4.119 4.253 -0.134
RESID 14 (S): CA 61.050 61.050 61.376 -0.326
RESID 14 (S): CB 61.239 61.239 62.708 -1.469
RESID 14 (S): H 8.387 8.387 8.283 0.104
RESID 15 (K): N 121.073 121.073 122.082 -1.009
RESID 15 (K): HA 4.069 4.069 4.156 -0.087
RESID 15 (K): CA 59.300 59.300 58.717 0.583
RESID 15 (K): CB 31.235 31.235 32.097 -0.862
RESID 15 (K): H 7.821 7.821 7.921 -0.100
RESID 16 (C): N 115.469 115.469 118.694 -3.225
RESID 16 (C): HA 4.736 4.736 4.281 0.455
RESID 16 (C): CA 57.800 57.800 61.144 -3.344
RESID 16 (C): CB 40.254 40.254 25.897 14.357
RESID 16 (C): H 7.844 7.844 7.690 0.154
RESID 17 (Q): N 115.128 115.128 117.259 -2.131
RESID 17 (Q): HA 4.213 4.213 4.039 0.174
RESID 17 (Q): CA 56.100 56.100 57.586 -1.486
RESID 17 (Q): CB 28.600 28.600 28.968 -0.368
RESID 17 (Q): H 7.381 7.381 7.539 -0.158
RESID 18 (L): N 120.972 120.972 119.942 1.030
RESID 18 (L): HA 4.506 4.506 4.620 -0.114
RESID 18 (L): CA 53.300 53.300 53.208 0.092
RESID 18 (L): CB 42.094 42.094 42.205 -0.111
RESID 18 (L): H 7.286 7.286 7.913 -0.627
RESID 19 (A): N 127.694 127.694 128.891 -1.197
RESID 19 (A): HA 4.115 4.115 3.995 0.120
RESID 19 (A): CA 53.600 53.600 55.428 -1.828
RESID 19 (A): CB 17.900 17.900 18.526 -0.627
RESID 19 (A): H 8.556 8.556 8.985 -0.429
RESID 20 (N): N 116.006 116.006 115.026 0.980
RESID 20 (N): HA 4.628 4.628 4.492 0.136
RESID 20 (N): CA 54.700 54.700 55.937 -1.237
RESID 20 (N): CB 38.993 38.993 37.993 1.000
RESID 20 (N): H 9.044 9.044 8.764 0.280
RESID 21 (Q): N 122.731 122.731 120.873 1.858
RESID 21 (Q): HA 3.831 3.831 4.326 -0.495
RESID 21 (Q): CA 59.200 59.200 59.176 0.024
RESID 21 (Q): CB 29.090 29.090 28.986 0.104
RESID 21 (Q): H 7.662 7.662 7.800 -0.138
RESID 22 (C): N 118.925 118.925 119.955 -1.030
RESID 22 (C): HA 4.263 4.263 4.173 0.090
RESID 22 (C): CA 58.100 58.100 63.795 -5.695
RESID 22 (C): CB 38.500 38.500 26.447 12.053
RESID 22 (C): H 8.475 8.475 7.943 0.532
RESID 23 (N): N 118.714 118.714 118.064 0.650
RESID 23 (N): HA 3.806 3.806 4.446 -0.640
RESID 23 (N): CA 57.400 57.400 57.157 0.242
RESID 23 (N): CB 39.031 39.031 38.504 0.527
RESID 23 (N): H 7.972 7.972 8.231 -0.259
RESID 24 (Y): N 117.828 117.828 120.058 -2.230
RESID 24 (Y): HA 3.914 3.914 4.158 -0.244
RESID 24 (Y): CA 61.200 61.200 61.456 -0.256
RESID 24 (Y): CB 38.083 38.083 38.433 -0.350
RESID 24 (Y): H 8.107 8.107 7.809 0.298
RESID 25 (D): N 119.620 119.620 117.223 2.397
RESID 25 (D): HA 4.629 4.629 4.406 0.223
RESID 25 (D): CA 57.400 57.400 56.711 0.689
RESID 25 (D): CB 40.300 40.300 41.960 -1.660
RESID 25 (D): H 9.064 9.064 8.417 0.647
RESID 26 (C): N 120.031 120.031 120.453 -0.422
RESID 26 (C): HA 4.105 4.105 4.250 -0.145
RESID 26 (C): CA 60.200 60.200 61.672 -1.472
RESID 26 (C): CB 36.600 36.600 26.529 10.071
RESID 26 (C): H 9.280 9.280 8.392 0.888
RESID 27 (K): N 119.838 119.838 119.062 0.776
RESID 27 (K): HA 4.104 4.104 4.286 -0.182
RESID 27 (K): CA 59.300 59.300 58.131 1.169
RESID 27 (K): CB 32.200 32.200 32.078 0.122
RESID 27 (K): H 7.646 7.646 8.427 -0.781
RESID 28 (L): N 119.791 119.791 120.310 -0.519
RESID 28 (L): HA 4.035 4.035 4.340 -0.305
RESID 28 (L): CA 57.200 57.200 57.790 -0.590
RESID 28 (L): CB 41.992 41.992 42.670 -0.678
RESID 28 (L): H 8.257 8.257 7.836 0.421
RESID 29 (D): N 116.737 116.737 119.574 -2.837
RESID 29 (D): HA 4.476 4.476 4.619 -0.143
RESID 29 (D): CA 55.597 55.597 56.380 -0.783
RESID 29 (D): CB 40.300 40.300 41.634 -1.334
RESID 29 (D): H 8.977 8.977 8.588 0.389
RESID 30 (K): N 111.907 111.907 116.817 -4.910
RESID 30 (K): HA 4.481 4.481 4.311 0.170
RESID 30 (K): CA 52.979 52.979 56.163 -3.184
RESID 30 (K): CB 31.484 31.484 33.069 -1.585
RESID 30 (K): H 6.618 6.618 7.841 -1.223
RESID 31 (H): N 112.966 112.966 116.410 -3.444
RESID 31 (H): HA 4.542 4.542 4.281 0.261
RESID 31 (H): CA 55.900 55.900 56.582 -0.682
RESID 31 (H): CB 25.467 25.467 27.954 -2.487
RESID 31 (H): H 7.013 7.013 7.866 -0.853
RESID 32 (A): N 120.001 120.001 118.946 1.055
RESID 32 (A): HA 4.055 4.055 3.983 0.072
RESID 32 (A): CA 50.400 50.400 51.446 -1.046
RESID 32 (A): CB 18.900 18.900 19.656 -0.756
RESID 32 (A): H 7.644 7.644 7.260 0.384
RESID 33 (R): N 116.588 116.588 120.660 -4.072
RESID 33 (R): HA 4.137 4.137 3.929 0.208
RESID 33 (R): CA 57.898 57.898 58.964 -1.066
RESID 33 (R): CB 30.387 30.387 30.617 -0.230
RESID 33 (R): H 8.254 8.254 8.332 -0.078
RESID 34 (S): N 109.178 109.178 109.096 0.082
RESID 34 (S): HA 4.593 4.593 4.931 -0.338
RESID 34 (S): CA 57.500 57.500 57.314 0.186
RESID 34 (S): CB 64.825 64.825 67.511 -2.686
RESID 34 (S): H 7.989 7.989 7.510 0.479
RESID 35 (G): N 107.345 107.345 106.922 0.423
RESID 35 (G): CA 46.700 46.700 45.940 0.760
RESID 35 (G): H 8.633 8.633 8.448 0.185
RESID 36 (E): N 118.288 118.288 122.189 -3.901
RESID 36 (E): HA 4.292 4.292 4.782 -0.490
RESID 36 (E): CA 55.200 55.200 53.578 1.622
RESID 36 (E): CB 32.664 32.664 33.231 -0.567
RESID 36 (E): H 8.236 8.236 8.664 -0.428
RESID 37 (C): N 120.776 120.776 118.946 1.830
RESID 37 (C): HA 6.003 6.003 5.141 0.862
RESID 37 (C): CA 56.200 56.200 58.315 -2.115
RESID 37 (C): CB 45.700 45.700 28.281 17.419
RESID 37 (C): H 8.856 8.856 8.644 0.212
RESID 38 (F): N 121.520 121.520 121.869 -0.349
RESID 38 (F): HA 4.687 4.687 4.771 -0.084
RESID 38 (F): CA 56.500 56.500 56.079 0.421
RESID 38 (F): CB 43.013 43.013 42.919 0.094
RESID 38 (F): H 9.082 9.082 9.164 -0.082
RESID 39 (Y): N 122.581 122.581 122.269 0.312
RESID 39 (Y): HA 4.612 4.612 4.717 -0.105
RESID 39 (Y): CA 57.800 57.800 57.255 0.545
RESID 39 (Y): CB 38.100 38.100 37.956 0.144
RESID 39 (Y): H 8.683 8.683 8.629 0.054
RESID 40 (K): N 126.022 126.022 125.055 0.967
RESID 40 (K): HA 4.319 4.319 4.609 -0.290
RESID 40 (K): CA 55.700 55.700 54.832 0.868
RESID 40 (K): CB 32.800 32.800 34.296 -1.496
RESID 40 (K): H 8.319 8.319 8.447 -0.128
RESID 41 (E): N 120.017 120.017 118.798 1.219
RESID 41 (E): HA 4.127 4.127 4.105 0.022
RESID 41 (E): CA 56.800 56.800 58.210 -1.410
RESID 41 (E): CB 29.063 29.063 29.920 -0.857
RESID 41 (E): H 8.657 8.657 8.587 0.070
RESID 42 (K): N 116.887 116.887 120.040 -3.153
RESID 42 (K): HA 3.792 3.792 4.157 -0.365
RESID 42 (K): CA 57.700 57.700 58.383 -0.683
RESID 42 (K): CB 30.800 30.800 32.502 -1.702
RESID 42 (K): H 8.468 8.468 8.487 -0.019
RESID 43 (R): N 115.559 115.559 115.912 -0.353
RESID 43 (R): HA 4.226 4.226 4.445 -0.219
RESID 43 (R): CA 56.000 56.000 55.873 0.127
RESID 43 (R): CB 29.800 29.800 31.133 -1.333
RESID 43 (R): H 8.165 8.165 8.241 -0.076
RESID 44 (N): N 117.868 117.868 119.442 -1.574
RESID 44 (N): HA 4.881 4.881 4.632 0.249
RESID 44 (N): CA 52.400 52.400 53.869 -1.469
RESID 44 (N): CB 39.200 39.200 39.074 0.126
RESID 44 (N): H 7.983 7.983 7.957 0.026
RESID 45 (L): N 125.712 125.712 120.984 4.728
RESID 45 (L): HA 4.306 4.306 4.588 -0.282
RESID 45 (L): CA 55.100 55.100 53.832 1.268
RESID 45 (L): CB 43.067 43.067 45.671 -2.604
RESID 45 (L): H 8.193 8.193 8.317 -0.124
RESID 46 (Q): N 120.613 120.613 119.376 1.237
RESID 46 (Q): HA 4.665 4.665 4.688 -0.023
RESID 46 (Q): CA 54.000 54.000 54.196 -0.196
RESID 46 (Q): CB 32.961 32.961 34.089 -1.128
RESID 46 (Q): H 8.425 8.425 8.706 -0.281
RESID 47 (C): N 122.193 122.193 121.086 1.107
RESID 47 (C): HA 4.803 4.803 4.904 -0.101
RESID 47 (C): CA 54.700 54.700 58.652 -3.952
RESID 47 (C): CB 38.000 38.000 27.874 10.126
RESID 47 (C): H 9.198 9.198 8.963 0.235
RESID 48 (I): N 129.093 129.093 125.743 3.350
RESID 48 (I): HA 4.300 4.300 4.707 -0.407
RESID 48 (I): CA 60.200 60.200 59.806 0.394
RESID 48 (I): CB 38.100 38.100 40.702 -2.602
RESID 48 (I): H 8.696 8.696 8.950 -0.254
RESID 49 (C): N 126.279 126.279 124.326 1.953
RESID 49 (C): HA 5.267 5.267 4.471 0.796
RESID 49 (C): CA 51.387 51.387 58.890 -7.503
RESID 49 (C): CB 35.547 35.547 29.338 6.209
RESID 49 (C): H 8.555 8.555 8.930 -0.375
RESID 50 (D): N 122.491 122.491 119.606 2.885
RESID 50 (D): HA 5.463 5.463 4.844 0.619
RESID 50 (D): CA 52.100 52.100 53.695 -1.595
RESID 50 (D): CB 43.046 43.046 44.643 -1.597
RESID 50 (D): H 8.813 8.813 8.377 0.436
RESID 51 (Y): N 124.921 124.921 121.240 3.681
RESID 51 (Y): HA 4.200 4.200 4.663 -0.463
RESID 51 (Y): CA 59.100 59.100 57.984 1.116
RESID 51 (Y): CB 38.500 38.500 38.864 -0.364
RESID 51 (Y): H 9.633 9.633 8.563 1.070
RESID 52 (C): N 120.435 120.435 117.378 3.057
RESID 52 (C): HA 4.414 4.414 4.725 -0.311
RESID 52 (C): CA 54.800 54.800 58.217 -3.417
RESID 52 (C): CB 44.000 44.000 31.543 12.457
RESID 52 (C): H 9.550 9.550 9.109 0.441
RESID 53 (E): N 120.972 120.972 119.451 1.521
RESID 53 (E): HA 4.247 4.247 4.443 -0.196
RESID 53 (E): CA 55.300 55.300 56.165 -0.865
RESID 53 (E): CB 31.073 31.073 30.742 0.331
RESID 53 (E): H 8.335 8.335 8.298 0.037
N HA C CA CB H
RESID 4 (C): 0.116 0.372 ----- -2.978 14.844 0.078
RESID 5 (K): -0.702 1.052 ----- -1.591 0.588 0.216
RESID 6 (K): -0.634 0.165 ----- -0.247 0.977 1.017
RESID 7 (V): 3.155 -0.006 ----- 0.796 -0.206 0.296
RESID 8 (Y): 0.390 0.023 ----- -3.623 -4.068 0.950
RESID 9 (E): 7.606 0.049 ----- -0.930 -1.055 0.026
RESID 10 (N): 2.014 -0.452 ----- 0.808 -1.638 0.986
RESID 11 (Y): 0.347 -0.630 ----- 2.110 -0.646 -0.794
RESID 12 (P): ----- -0.115 ----- -1.006 -2.254 -----
RESID 13 (V): -1.777 0.071 ----- 0.870 -0.753 -0.457
RESID 14 (S): 2.161 -0.134 ----- -0.326 -1.469 0.104
RESID 15 (K): -1.009 -0.087 ----- 0.583 -0.862 -0.100
RESID 16 (C): -3.225 0.455 ----- -3.344 14.357 0.154
RESID 17 (Q): -2.131 0.174 ----- -1.486 -0.368 -0.158
RESID 18 (L): 1.030 -0.114 ----- 0.092 -0.111 -0.627
RESID 19 (A): -1.197 0.120 ----- -1.828 -0.627 -0.429
RESID 20 (N): 0.980 0.136 ----- -1.237 1.000 0.280
RESID 21 (Q): 1.858 -0.495 ----- 0.024 0.104 -0.138
RESID 22 (C): -1.030 0.090 ----- -5.695 12.053 0.532
RESID 23 (N): 0.650 -0.640 ----- 0.242 0.527 -0.259
RESID 24 (Y): -2.230 -0.244 ----- -0.256 -0.350 0.298
RESID 25 (D): 2.397 0.223 ----- 0.689 -1.660 0.647
RESID 26 (C): -0.422 -0.145 ----- -1.472 10.071 0.888
RESID 27 (K): 0.776 -0.182 ----- 1.169 0.122 -0.781
RESID 28 (L): -0.519 -0.305 ----- -0.590 -0.678 0.421
RESID 29 (D): -2.837 -0.143 ----- -0.783 -1.334 0.389
RESID 30 (K): -4.910 0.170 ----- -3.184 -1.585 -1.223
RESID 31 (H): -3.444 0.261 ----- -0.682 -2.487 -0.853
RESID 32 (A): 1.055 0.072 ----- -1.046 -0.756 0.384
RESID 33 (R): -4.072 0.208 ----- -1.066 -0.230 -0.078
RESID 34 (S): 0.082 -0.338 ----- 0.186 -2.686 0.479
RESID 35 (G): 0.423 ----- ----- 0.760 ----- 0.185
RESID 36 (E): -3.901 -0.490 ----- 1.622 -0.567 -0.428
RESID 37 (C): 1.830 0.862 ----- -2.115 17.419 0.212
RESID 38 (F): -0.349 -0.084 ----- 0.421 0.094 -0.082
RESID 39 (Y): 0.312 -0.105 ----- 0.545 0.144 0.054
RESID 40 (K): 0.967 -0.290 ----- 0.868 -1.496 -0.128
RESID 41 (E): 1.219 0.022 ----- -1.410 -0.857 0.070
RESID 42 (K): -3.153 -0.365 ----- -0.683 -1.702 -0.019
RESID 43 (R): -0.353 -0.219 ----- 0.127 -1.333 -0.076
RESID 44 (N): -1.574 0.249 ----- -1.469 0.126 0.026
RESID 45 (L): 4.728 -0.282 ----- 1.268 -2.604 -0.124
RESID 46 (Q): 1.237 -0.023 ----- -0.196 -1.128 -0.281
RESID 47 (C): 1.107 -0.101 ----- -3.952 10.126 0.235
RESID 48 (I): 3.350 -0.407 ----- 0.394 -2.602 -0.254
RESID 49 (C): 1.953 0.796 ----- -7.503 6.209 -0.375
RESID 50 (D): 2.885 0.619 ----- -1.595 -1.597 0.436
RESID 51 (Y): 3.681 -0.463 ----- 1.116 -0.364 1.070
RESID 52 (C): 3.057 -0.311 ----- -3.417 12.457 0.441
RESID 53 (E): 1.521 -0.196 ----- -0.865 0.331 0.037
DATA CS_STAT_INFO N RMS: 2.417 ppm Count: 49 Average Difference: -0.274 +/- 2.427 ppm
DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 52 Average Difference: 0.017 +/- 0.362 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: 2.008 ppm Count: 51 Average Difference: 0.829 +/- 1.847 ppm
DATA CS_STAT_INFO CB RMS: 5.202 ppm Count: 50 Average Difference: -1.219 +/- 5.108 ppm
DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 50 Average Difference: -0.058 +/- 0.494 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.268 0.002
RESID 3 (K): CA 57.211 57.211 56.797 0.414
RESID 3 (K): CB 32.322 32.322 32.188 0.134
RESID 3 (K): H 8.214 8.214 7.802 0.412
RESID 4 (C): N 116.570 116.570 118.903 -2.333
RESID 4 (C): HA 4.694 4.694 4.374 0.320
RESID 4 (C): CA 56.772 56.772 59.804 -3.033
RESID 4 (C): CB 41.600 41.600 26.560 15.040
RESID 4 (C): H 8.430 8.430 8.305 0.125
RESID 5 (K): N 118.500 118.500 118.539 -0.039
RESID 5 (K): HA 5.502 5.502 4.481 1.021
RESID 5 (K): CA 54.566 54.566 55.982 -1.416
RESID 5 (K): CB 34.300 34.300 33.524 0.776
RESID 5 (K): H 7.965 7.965 7.718 0.247
RESID 6 (K): N 121.002 121.002 121.733 -0.731
RESID 6 (K): HA 4.713 4.713 4.524 0.189
RESID 6 (K): CA 55.000 55.000 55.151 -0.151
RESID 6 (K): CB 36.573 36.573 35.547 1.026
RESID 6 (K): H 8.980 8.980 8.002 0.978
RESID 7 (V): N 127.157 127.157 124.129 3.028
RESID 7 (V): HA 3.913 3.913 3.905 0.008
RESID 7 (V): CA 63.400 63.400 62.372 1.028
RESID 7 (V): CB 32.664 32.664 32.791 -0.127
RESID 7 (V): H 8.756 8.756 8.564 0.192
RESID 8 (Y): N 129.707 129.707 129.804 -0.097
RESID 8 (Y): HA 4.383 4.383 4.307 0.076
RESID 8 (Y): CA 55.150 55.150 58.736 -3.586
RESID 8 (Y): CB 35.621 35.621 39.559 -3.938
RESID 8 (Y): H 9.160 9.160 8.256 0.904
RESID 9 (E): N 130.601 130.601 123.012 7.589
RESID 9 (E): HA 4.120 4.120 4.099 0.021
RESID 9 (E): CA 57.898 57.898 58.697 -0.799
RESID 9 (E): CB 29.013 29.013 29.955 -0.942
RESID 9 (E): H 8.964 8.964 8.839 0.125
RESID 10 (N): N 115.766 115.766 114.640 1.126
RESID 10 (N): HA 4.365 4.365 4.828 -0.463
RESID 10 (N): CA 54.200 54.200 53.174 1.026
RESID 10 (N): CB 36.960 36.960 38.789 -1.829
RESID 10 (N): H 9.232 9.232 8.341 0.891
RESID 11 (Y): N 122.267 122.267 122.774 -0.507
RESID 11 (Y): HA 4.135 4.135 4.772 -0.637
RESID 11 (Y): CA 56.947 56.947 54.968 1.980
RESID 11 (Y): CB 39.105 39.105 39.601 -0.496
RESID 11 (Y): H 7.473 7.473 8.330 -0.857
RESID 12 (P): HA 4.432 4.432 4.591 -0.159
RESID 12 (P): CA 61.847 61.847 62.824 -0.977
RESID 12 (P): CB 30.250 30.250 32.714 -2.464
RESID 13 (V): N 123.595 123.595 125.997 -2.402
RESID 13 (V): HA 3.754 3.754 3.646 0.108
RESID 13 (V): CA 65.500 65.500 65.164 0.336
RESID 13 (V): CB 31.111 31.111 31.872 -0.761
RESID 13 (V): H 8.102 8.102 8.532 -0.430
RESID 14 (S): N 116.945 116.945 115.084 1.861
RESID 14 (S): HA 4.119 4.119 4.254 -0.135
RESID 14 (S): CA 61.050 61.050 61.152 -0.102
RESID 14 (S): CB 61.239 61.239 62.816 -1.577
RESID 14 (S): H 8.387 8.387 8.291 0.096
RESID 15 (K): N 121.073 121.073 122.017 -0.944
RESID 15 (K): HA 4.069 4.069 4.186 -0.117
RESID 15 (K): CA 59.300 59.300 58.780 0.520
RESID 15 (K): CB 31.235 31.235 32.240 -1.005
RESID 15 (K): H 7.821 7.821 7.711 0.110
RESID 16 (C): N 115.469 115.469 118.776 -3.307
RESID 16 (C): HA 4.736 4.736 4.273 0.463
RESID 16 (C): CA 57.800 57.800 61.167 -3.367
RESID 16 (C): CB 40.254 40.254 25.983 14.271
RESID 16 (C): H 7.844 7.844 7.662 0.182
RESID 17 (Q): N 115.128 115.128 117.260 -2.132
RESID 17 (Q): HA 4.213 4.213 4.045 0.168
RESID 17 (Q): CA 56.100 56.100 57.623 -1.523
RESID 17 (Q): CB 28.600 28.600 28.945 -0.345
RESID 17 (Q): H 7.381 7.381 7.723 -0.342
RESID 18 (L): N 120.972 120.972 119.996 0.976
RESID 18 (L): HA 4.506 4.506 4.628 -0.122
RESID 18 (L): CA 53.300 53.300 53.179 0.121
RESID 18 (L): CB 42.094 42.094 42.160 -0.066
RESID 18 (L): H 7.286 7.286 7.933 -0.647
RESID 19 (A): N 127.694 127.694 128.905 -1.211
RESID 19 (A): HA 4.115 4.115 3.982 0.133
RESID 19 (A): CA 53.600 53.600 55.438 -1.839
RESID 19 (A): CB 17.900 17.900 18.518 -0.618
RESID 19 (A): H 8.556 8.556 8.980 -0.424
RESID 20 (N): N 116.006 116.006 114.911 1.095
RESID 20 (N): HA 4.628 4.628 4.489 0.139
RESID 20 (N): CA 54.700 54.700 55.931 -1.231
RESID 20 (N): CB 38.993 38.993 37.983 1.010
RESID 20 (N): H 9.044 9.044 8.748 0.296
RESID 21 (Q): N 122.731 122.731 120.876 1.855
RESID 21 (Q): HA 3.831 3.831 4.321 -0.490
RESID 21 (Q): CA 59.200 59.200 59.148 0.052
RESID 21 (Q): CB 29.090 29.090 29.002 0.088
RESID 21 (Q): H 7.662 7.662 7.844 -0.182
RESID 22 (C): N 118.925 118.925 120.026 -1.101
RESID 22 (C): HA 4.263 4.263 4.139 0.124
RESID 22 (C): CA 58.100 58.100 63.830 -5.730
RESID 22 (C): CB 38.500 38.500 26.459 12.041
RESID 22 (C): H 8.475 8.475 7.961 0.514
RESID 23 (N): N 118.714 118.714 117.953 0.761
RESID 23 (N): HA 3.806 3.806 4.422 -0.616
RESID 23 (N): CA 57.400 57.400 57.184 0.216
RESID 23 (N): CB 39.031 39.031 38.486 0.545
RESID 23 (N): H 7.972 7.972 8.150 -0.178
RESID 24 (Y): N 117.828 117.828 120.034 -2.206
RESID 24 (Y): HA 3.914 3.914 4.107 -0.193
RESID 24 (Y): CA 61.200 61.200 61.437 -0.237
RESID 24 (Y): CB 38.083 38.083 38.387 -0.304
RESID 24 (Y): H 8.107 8.107 7.766 0.341
RESID 25 (D): N 119.620 119.620 117.141 2.479
RESID 25 (D): HA 4.629 4.629 4.390 0.239
RESID 25 (D): CA 57.400 57.400 56.708 0.692
RESID 25 (D): CB 40.300 40.300 41.946 -1.645
RESID 25 (D): H 9.064 9.064 8.402 0.662
RESID 26 (C): N 120.031 120.031 120.498 -0.467
RESID 26 (C): HA 4.105 4.105 4.224 -0.119
RESID 26 (C): CA 60.200 60.200 61.633 -1.433
RESID 26 (C): CB 36.600 36.600 26.524 10.076
RESID 26 (C): H 9.280 9.280 8.371 0.909
RESID 27 (K): N 119.838 119.838 119.009 0.829
RESID 27 (K): HA 4.104 4.104 4.202 -0.098
RESID 27 (K): CA 59.300 59.300 57.987 1.313
RESID 27 (K): CB 32.200 32.200 31.998 0.202
RESID 27 (K): H 7.646 7.646 8.458 -0.812
RESID 28 (L): N 119.791 119.791 121.155 -1.364
RESID 28 (L): HA 4.035 4.035 4.187 -0.152
RESID 28 (L): CA 57.200 57.200 57.658 -0.458
RESID 28 (L): CB 41.992 41.992 43.003 -1.011
RESID 28 (L): H 8.257 8.257 7.834 0.423
RESID 29 (D): N 116.737 116.737 119.475 -2.738
RESID 29 (D): HA 4.476 4.476 4.645 -0.169
RESID 29 (D): CA 55.597 55.597 56.384 -0.787
RESID 29 (D): CB 40.300 40.300 41.584 -1.284
RESID 29 (D): H 8.977 8.977 8.562 0.415
RESID 30 (K): N 111.907 111.907 116.477 -4.570
RESID 30 (K): HA 4.481 4.481 4.317 0.164
RESID 30 (K): CA 52.979 52.979 56.323 -3.344
RESID 30 (K): CB 31.484 31.484 33.129 -1.645
RESID 30 (K): H 6.618 6.618 7.792 -1.174
RESID 31 (H): N 112.966 112.966 115.955 -2.989
RESID 31 (H): HA 4.542 4.542 4.292 0.250
RESID 31 (H): CA 55.900 55.900 56.923 -1.023
RESID 31 (H): CB 25.467 25.467 28.296 -2.829
RESID 31 (H): H 7.013 7.013 7.855 -0.842
RESID 32 (A): N 120.001 120.001 119.886 0.115
RESID 32 (A): HA 4.055 4.055 3.999 0.056
RESID 32 (A): CA 50.400 50.400 51.731 -1.331
RESID 32 (A): CB 18.900 18.900 19.648 -0.748
RESID 32 (A): H 7.644 7.644 7.289 0.355
RESID 33 (R): N 116.588 116.588 121.130 -4.542
RESID 33 (R): HA 4.137 4.137 3.997 0.140
RESID 33 (R): CA 57.898 57.898 58.896 -0.998
RESID 33 (R): CB 30.387 30.387 30.663 -0.276
RESID 33 (R): H 8.254 8.254 8.283 -0.029
RESID 34 (S): N 109.178 109.178 108.816 0.362
RESID 34 (S): HA 4.593 4.593 4.630 -0.037
RESID 34 (S): CA 57.500 57.500 57.429 0.071
RESID 34 (S): CB 64.825 64.825 66.493 -1.668
RESID 34 (S): H 7.989 7.989 7.623 0.366
RESID 35 (G): N 107.345 107.345 106.758 0.587
RESID 35 (G): CA 46.700 46.700 45.800 0.900
RESID 35 (G): H 8.633 8.633 8.722 -0.089
RESID 36 (E): N 118.288 118.288 121.926 -3.638
RESID 36 (E): HA 4.292 4.292 4.834 -0.542
RESID 36 (E): CA 55.200 55.200 54.644 0.556
RESID 36 (E): CB 32.664 32.664 34.788 -2.124
RESID 36 (E): H 8.236 8.236 9.143 -0.907
RESID 37 (C): N 120.776 120.776 118.957 1.819
RESID 37 (C): HA 6.003 6.003 5.160 0.843
RESID 37 (C): CA 56.200 56.200 58.484 -2.284
RESID 37 (C): CB 45.700 45.700 28.557 17.143
RESID 37 (C): H 8.856 8.856 8.655 0.201
RESID 38 (F): N 121.520 121.520 121.779 -0.259
RESID 38 (F): HA 4.687 4.687 4.853 -0.166
RESID 38 (F): CA 56.500 56.500 55.743 0.757
RESID 38 (F): CB 43.013 43.013 42.538 0.475
RESID 38 (F): H 9.082 9.082 9.218 -0.136
RESID 39 (Y): N 122.581 122.581 122.179 0.402
RESID 39 (Y): HA 4.612 4.612 4.710 -0.098
RESID 39 (Y): CA 57.800 57.800 57.258 0.542
RESID 39 (Y): CB 38.100 38.100 37.939 0.161
RESID 39 (Y): H 8.683 8.683 8.622 0.061
RESID 40 (K): N 126.022 126.022 125.351 0.671
RESID 40 (K): HA 4.319 4.319 4.573 -0.254
RESID 40 (K): CA 55.700 55.700 55.118 0.582
RESID 40 (K): CB 32.800 32.800 34.145 -1.345
RESID 40 (K): H 8.319 8.319 8.452 -0.133
RESID 41 (E): N 120.017 120.017 117.721 2.296
RESID 41 (E): HA 4.127 4.127 4.099 0.028
RESID 41 (E): CA 56.800 56.800 58.025 -1.225
RESID 41 (E): CB 29.063 29.063 28.962 0.101
RESID 41 (E): H 8.657 8.657 8.519 0.138
RESID 42 (K): N 116.887 116.887 121.228 -4.341
RESID 42 (K): HA 3.792 3.792 4.186 -0.394
RESID 42 (K): CA 57.700 57.700 58.182 -0.482
RESID 42 (K): CB 30.800 30.800 32.579 -1.779
RESID 42 (K): H 8.468 8.468 8.294 0.174
RESID 43 (R): N 115.559 115.559 116.516 -0.957
RESID 43 (R): HA 4.226 4.226 4.409 -0.183
RESID 43 (R): CA 56.000 56.000 56.008 -0.008
RESID 43 (R): CB 29.800 29.800 31.014 -1.214
RESID 43 (R): H 8.165 8.165 8.125 0.040
RESID 44 (N): N 117.868 117.868 119.544 -1.676
RESID 44 (N): HA 4.881 4.881 4.649 0.232
RESID 44 (N): CA 52.400 52.400 53.790 -1.390
RESID 44 (N): CB 39.200 39.200 39.188 0.012
RESID 44 (N): H 7.983 7.983 7.853 0.130
RESID 45 (L): N 125.712 125.712 121.113 4.599
RESID 45 (L): HA 4.306 4.306 4.642 -0.336
RESID 45 (L): CA 55.100 55.100 53.724 1.376
RESID 45 (L): CB 43.067 43.067 45.836 -2.769
RESID 45 (L): H 8.193 8.193 8.394 -0.201
RESID 46 (Q): N 120.613 120.613 119.458 1.155
RESID 46 (Q): HA 4.665 4.665 4.680 -0.015
RESID 46 (Q): CA 54.000 54.000 54.160 -0.160
RESID 46 (Q): CB 32.961 32.961 34.060 -1.099
RESID 46 (Q): H 8.425 8.425 8.720 -0.295
RESID 47 (C): N 122.193 122.193 121.006 1.187
RESID 47 (C): HA 4.803 4.803 5.006 -0.203
RESID 47 (C): CA 54.700 54.700 58.627 -3.927
RESID 47 (C): CB 38.000 38.000 27.927 10.073
RESID 47 (C): H 9.198 9.198 8.949 0.249
RESID 48 (I): N 129.093 129.093 125.476 3.617
RESID 48 (I): HA 4.300 4.300 4.685 -0.385
RESID 48 (I): CA 60.200 60.200 59.694 0.506
RESID 48 (I): CB 38.100 38.100 40.684 -2.584
RESID 48 (I): H 8.696 8.696 9.039 -0.343
RESID 49 (C): N 126.279 126.279 124.728 1.551
RESID 49 (C): HA 5.267 5.267 4.442 0.825
RESID 49 (C): CA 51.387 51.387 58.996 -7.609
RESID 49 (C): CB 35.547 35.547 29.288 6.259
RESID 49 (C): H 8.555 8.555 8.950 -0.395
RESID 50 (D): N 122.491 122.491 119.511 2.980
RESID 50 (D): HA 5.463 5.463 4.907 0.556
RESID 50 (D): CA 52.100 52.100 53.888 -1.788
RESID 50 (D): CB 43.046 43.046 44.441 -1.395
RESID 50 (D): H 8.813 8.813 8.500 0.313
RESID 51 (Y): N 124.921 124.921 119.946 4.975
RESID 51 (Y): HA 4.200 4.200 4.794 -0.594
RESID 51 (Y): CA 59.100 59.100 57.572 1.528
RESID 51 (Y): CB 38.500 38.500 39.189 -0.689
RESID 51 (Y): H 9.633 9.633 8.585 1.048
RESID 52 (C): N 120.435 120.435 115.687 4.748
RESID 52 (C): HA 4.414 4.414 4.739 -0.325
RESID 52 (C): CA 54.800 54.800 58.457 -3.657
RESID 52 (C): CB 44.000 44.000 31.113 12.887
RESID 52 (C): H 9.550 9.550 8.297 1.253
RESID 53 (E): N 120.972 120.972 119.980 0.992
RESID 53 (E): HA 4.247 4.247 4.516 -0.269
RESID 53 (E): CA 55.300 55.300 55.991 -0.691
RESID 53 (E): CB 31.073 31.073 30.723 0.350
RESID 53 (E): H 8.335 8.335 8.500 -0.165
N HA C CA CB H
RESID 4 (C): -2.333 0.320 ----- -3.033 15.040 0.125
RESID 5 (K): -0.039 1.021 ----- -1.416 0.776 0.247
RESID 6 (K): -0.731 0.189 ----- -0.151 1.026 0.978
RESID 7 (V): 3.028 0.008 ----- 1.028 -0.127 0.192
RESID 8 (Y): -0.097 0.076 ----- -3.586 -3.938 0.904
RESID 9 (E): 7.589 0.021 ----- -0.799 -0.942 0.125
RESID 10 (N): 1.126 -0.463 ----- 1.026 -1.829 0.891
RESID 11 (Y): -0.507 -0.637 ----- 1.980 -0.496 -0.857
RESID 12 (P): ----- -0.159 ----- -0.977 -2.464 -----
RESID 13 (V): -2.402 0.108 ----- 0.336 -0.761 -0.430
RESID 14 (S): 1.861 -0.135 ----- -0.102 -1.577 0.096
RESID 15 (K): -0.944 -0.117 ----- 0.520 -1.005 0.110
RESID 16 (C): -3.307 0.463 ----- -3.367 14.271 0.182
RESID 17 (Q): -2.132 0.168 ----- -1.523 -0.345 -0.342
RESID 18 (L): 0.976 -0.122 ----- 0.121 -0.066 -0.647
RESID 19 (A): -1.211 0.133 ----- -1.839 -0.618 -0.424
RESID 20 (N): 1.095 0.139 ----- -1.231 1.010 0.296
RESID 21 (Q): 1.855 -0.490 ----- 0.052 0.088 -0.182
RESID 22 (C): -1.101 0.124 ----- -5.730 12.041 0.514
RESID 23 (N): 0.761 -0.616 ----- 0.216 0.545 -0.178
RESID 24 (Y): -2.206 -0.193 ----- -0.237 -0.304 0.341
RESID 25 (D): 2.479 0.239 ----- 0.692 -1.645 0.662
RESID 26 (C): -0.467 -0.119 ----- -1.433 10.076 0.909
RESID 27 (K): 0.829 -0.098 ----- 1.313 0.202 -0.812
RESID 28 (L): -1.364 -0.152 ----- -0.458 -1.011 0.423
RESID 29 (D): -2.738 -0.169 ----- -0.787 -1.284 0.415
RESID 30 (K): -4.570 0.164 ----- -3.344 -1.645 -1.174
RESID 31 (H): -2.989 0.250 ----- -1.023 -2.829 -0.842
RESID 32 (A): 0.115 0.056 ----- -1.331 -0.748 0.355
RESID 33 (R): -4.542 0.140 ----- -0.998 -0.276 -0.029
RESID 34 (S): 0.362 -0.037 ----- 0.071 -1.668 0.366
RESID 35 (G): 0.587 ----- ----- 0.900 ----- -0.089
RESID 36 (E): -3.638 -0.542 ----- 0.556 -2.124 -0.907
RESID 37 (C): 1.819 0.843 ----- -2.284 17.143 0.201
RESID 38 (F): -0.259 -0.166 ----- 0.757 0.475 -0.136
RESID 39 (Y): 0.402 -0.098 ----- 0.542 0.161 0.061
RESID 40 (K): 0.671 -0.254 ----- 0.582 -1.345 -0.133
RESID 41 (E): 2.296 0.028 ----- -1.225 0.101 0.138
RESID 42 (K): -4.341 -0.394 ----- -0.482 -1.779 0.174
RESID 43 (R): -0.957 -0.183 ----- -0.008 -1.214 0.040
RESID 44 (N): -1.676 0.232 ----- -1.390 0.012 0.130
RESID 45 (L): 4.599 -0.336 ----- 1.376 -2.769 -0.201
RESID 46 (Q): 1.155 -0.015 ----- -0.160 -1.099 -0.295
RESID 47 (C): 1.187 -0.203 ----- -3.927 10.073 0.249
RESID 48 (I): 3.617 -0.385 ----- 0.506 -2.584 -0.343
RESID 49 (C): 1.551 0.825 ----- -7.609 6.259 -0.395
RESID 50 (D): 2.980 0.556 ----- -1.788 -1.395 0.313
RESID 51 (Y): 4.975 -0.594 ----- 1.528 -0.689 1.048
RESID 52 (C): 4.748 -0.325 ----- -3.657 12.887 1.253
RESID 53 (E): 0.992 -0.269 ----- -0.691 0.350 -0.165
DATA CS_STAT_INFO N RMS: 2.566 ppm Count: 49 Average Difference: -0.186 +/- 2.585 ppm
DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 52 Average Difference: 0.024 +/- 0.358 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: 2.029 ppm Count: 51 Average Difference: 0.825 +/- 1.872 ppm
DATA CS_STAT_INFO CB RMS: 5.215 ppm Count: 50 Average Difference: -1.242 +/- 5.116 ppm
DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 50 Average Difference: -0.071 +/- 0.529 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.252 0.018
RESID 3 (K): CA 57.211 57.211 57.515 -0.304
RESID 3 (K): CB 32.322 32.322 33.393 -1.071
RESID 3 (K): H 8.214 8.214 8.380 -0.166
RESID 4 (C): N 116.570 116.570 117.215 -0.645
RESID 4 (C): HA 4.694 4.694 4.314 0.380
RESID 4 (C): CA 56.772 56.772 60.348 -3.576
RESID 4 (C): CB 41.600 41.600 26.511 15.089
RESID 4 (C): H 8.430 8.430 8.525 -0.095
RESID 5 (K): N 118.500 118.500 117.918 0.582
RESID 5 (K): HA 5.502 5.502 4.525 0.977
RESID 5 (K): CA 54.566 54.566 56.135 -1.569
RESID 5 (K): CB 34.300 34.300 33.723 0.577
RESID 5 (K): H 7.965 7.965 7.834 0.131
RESID 6 (K): N 121.002 121.002 122.958 -1.956
RESID 6 (K): HA 4.713 4.713 4.500 0.213
RESID 6 (K): CA 55.000 55.000 55.147 -0.146
RESID 6 (K): CB 36.573 36.573 35.553 1.020
RESID 6 (K): H 8.980 8.980 7.983 0.997
RESID 7 (V): N 127.157 127.157 124.037 3.120
RESID 7 (V): HA 3.913 3.913 3.940 -0.027
RESID 7 (V): CA 63.400 63.400 61.543 1.857
RESID 7 (V): CB 32.664 32.664 32.716 -0.052
RESID 7 (V): H 8.756 8.756 8.454 0.302
RESID 8 (Y): N 129.707 129.707 129.966 -0.259
RESID 8 (Y): HA 4.383 4.383 4.354 0.029
RESID 8 (Y): CA 55.150 55.150 58.843 -3.693
RESID 8 (Y): CB 35.621 35.621 39.877 -4.256
RESID 8 (Y): H 9.160 9.160 8.264 0.896
RESID 9 (E): N 130.601 130.601 123.066 7.535
RESID 9 (E): HA 4.120 4.120 4.077 0.043
RESID 9 (E): CA 57.898 57.898 58.999 -1.101
RESID 9 (E): CB 29.013 29.013 30.096 -1.083
RESID 9 (E): H 8.964 8.964 8.915 0.049
RESID 10 (N): N 115.766 115.766 113.333 2.433
RESID 10 (N): HA 4.365 4.365 4.806 -0.441
RESID 10 (N): CA 54.200 54.200 53.405 0.795
RESID 10 (N): CB 36.960 36.960 38.715 -1.755
RESID 10 (N): H 9.232 9.232 8.263 0.969
RESID 11 (Y): N 122.267 122.267 121.958 0.309
RESID 11 (Y): HA 4.135 4.135 4.769 -0.634
RESID 11 (Y): CA 56.947 56.947 54.809 2.138
RESID 11 (Y): CB 39.105 39.105 39.723 -0.618
RESID 11 (Y): H 7.473 7.473 8.288 -0.815
RESID 12 (P): HA 4.432 4.432 4.578 -0.146
RESID 12 (P): CA 61.847 61.847 62.781 -0.934
RESID 12 (P): CB 30.250 30.250 32.680 -2.430
RESID 13 (V): N 123.595 123.595 125.468 -1.873
RESID 13 (V): HA 3.754 3.754 3.695 0.059
RESID 13 (V): CA 65.500 65.500 65.251 0.249
RESID 13 (V): CB 31.111 31.111 31.810 -0.699
RESID 13 (V): H 8.102 8.102 8.592 -0.490
RESID 14 (S): N 116.945 116.945 115.501 1.444
RESID 14 (S): HA 4.119 4.119 4.284 -0.165
RESID 14 (S): CA 61.050 61.050 61.297 -0.247
RESID 14 (S): CB 61.239 61.239 63.014 -1.775
RESID 14 (S): H 8.387 8.387 8.194 0.193
RESID 15 (K): N 121.073 121.073 121.965 -0.892
RESID 15 (K): HA 4.069 4.069 4.133 -0.064
RESID 15 (K): CA 59.300 59.300 58.757 0.543
RESID 15 (K): CB 31.235 31.235 32.139 -0.904
RESID 15 (K): H 7.821 7.821 8.338 -0.517
RESID 16 (C): N 115.469 115.469 118.756 -3.287
RESID 16 (C): HA 4.736 4.736 4.310 0.426
RESID 16 (C): CA 57.800 57.800 60.898 -3.098
RESID 16 (C): CB 40.254 40.254 25.948 14.306
RESID 16 (C): H 7.844 7.844 7.642 0.202
RESID 17 (Q): N 115.128 115.128 117.184 -2.056
RESID 17 (Q): HA 4.213 4.213 4.028 0.185
RESID 17 (Q): CA 56.100 56.100 57.501 -1.401
RESID 17 (Q): CB 28.600 28.600 28.949 -0.349
RESID 17 (Q): H 7.381 7.381 7.500 -0.119
RESID 18 (L): N 120.972 120.972 119.409 1.563
RESID 18 (L): HA 4.506 4.506 4.544 -0.038
RESID 18 (L): CA 53.300 53.300 53.394 -0.094
RESID 18 (L): CB 42.094 42.094 42.587 -0.492
RESID 18 (L): H 7.286 7.286 7.610 -0.324
RESID 19 (A): N 127.694 127.694 128.428 -0.734
RESID 19 (A): HA 4.115 4.115 4.055 0.060
RESID 19 (A): CA 53.600 53.600 55.691 -2.091
RESID 19 (A): CB 17.900 17.900 18.542 -0.642
RESID 19 (A): H 8.556 8.556 8.958 -0.402
RESID 20 (N): N 116.006 116.006 116.266 -0.260
RESID 20 (N): HA 4.628 4.628 4.366 0.262
RESID 20 (N): CA 54.700 54.700 55.755 -1.055
RESID 20 (N): CB 38.993 38.993 37.528 1.465
RESID 20 (N): H 9.044 9.044 8.655 0.389
RESID 21 (Q): N 122.731 122.731 120.793 1.938
RESID 21 (Q): HA 3.831 3.831 4.261 -0.430
RESID 21 (Q): CA 59.200 59.200 59.284 -0.084
RESID 21 (Q): CB 29.090 29.090 28.512 0.578
RESID 21 (Q): H 7.662 7.662 7.571 0.091
RESID 22 (C): N 118.925 118.925 119.813 -0.888
RESID 22 (C): HA 4.263 4.263 4.158 0.105
RESID 22 (C): CA 58.100 58.100 63.671 -5.571
RESID 22 (C): CB 38.500 38.500 26.381 12.119
RESID 22 (C): H 8.475 8.475 7.854 0.621
RESID 23 (N): N 118.714 118.714 118.181 0.533
RESID 23 (N): HA 3.806 3.806 4.441 -0.635
RESID 23 (N): CA 57.400 57.400 57.086 0.314
RESID 23 (N): CB 39.031 39.031 38.559 0.472
RESID 23 (N): H 7.972 7.972 8.288 -0.316
RESID 24 (Y): N 117.828 117.828 120.238 -2.410
RESID 24 (Y): HA 3.914 3.914 4.156 -0.242
RESID 24 (Y): CA 61.200 61.200 61.398 -0.198
RESID 24 (Y): CB 38.083 38.083 38.453 -0.370
RESID 24 (Y): H 8.107 8.107 7.945 0.162
RESID 25 (D): N 119.620 119.620 117.448 2.172
RESID 25 (D): HA 4.629 4.629 4.306 0.323
RESID 25 (D): CA 57.400 57.400 56.953 0.447
RESID 25 (D): CB 40.300 40.300 41.810 -1.510
RESID 25 (D): H 9.064 9.064 8.451 0.613
RESID 26 (C): N 120.031 120.031 120.378 -0.347
RESID 26 (C): HA 4.105 4.105 4.247 -0.142
RESID 26 (C): CA 60.200 60.200 61.667 -1.467
RESID 26 (C): CB 36.600 36.600 26.542 10.058
RESID 26 (C): H 9.280 9.280 8.377 0.903
RESID 27 (K): N 119.838 119.838 119.070 0.768
RESID 27 (K): HA 4.104 4.104 4.240 -0.136
RESID 27 (K): CA 59.300 59.300 58.038 1.262
RESID 27 (K): CB 32.200 32.200 32.040 0.160
RESID 27 (K): H 7.646 7.646 8.409 -0.763
RESID 28 (L): N 119.791 119.791 120.094 -0.303
RESID 28 (L): HA 4.035 4.035 4.373 -0.338
RESID 28 (L): CA 57.200 57.200 57.851 -0.651
RESID 28 (L): CB 41.992 41.992 42.596 -0.604
RESID 28 (L): H 8.257 8.257 7.822 0.435
RESID 29 (D): N 116.737 116.737 118.135 -1.398
RESID 29 (D): HA 4.476 4.476 4.700 -0.224
RESID 29 (D): CA 55.597 55.597 56.378 -0.781
RESID 29 (D): CB 40.300 40.300 41.664 -1.364
RESID 29 (D): H 8.977 8.977 8.560 0.417
RESID 30 (K): N 111.907 111.907 117.363 -5.456
RESID 30 (K): HA 4.481 4.481 4.304 0.177
RESID 30 (K): CA 52.979 52.979 56.022 -3.043
RESID 30 (K): CB 31.484 31.484 32.946 -1.462
RESID 30 (K): H 6.618 6.618 7.959 -1.341
RESID 31 (H): N 112.966 112.966 115.511 -2.545
RESID 31 (H): HA 4.542 4.542 4.281 0.261
RESID 31 (H): CA 55.900 55.900 56.784 -0.884
RESID 31 (H): CB 25.467 25.467 27.925 -2.458
RESID 31 (H): H 7.013 7.013 7.902 -0.889
RESID 32 (A): N 120.001 120.001 118.920 1.081
RESID 32 (A): HA 4.055 4.055 4.009 0.046
RESID 32 (A): CA 50.400 50.400 51.614 -1.214
RESID 32 (A): CB 18.900 18.900 19.590 -0.690
RESID 32 (A): H 7.644 7.644 7.234 0.410
RESID 33 (R): N 116.588 116.588 121.151 -4.563
RESID 33 (R): HA 4.137 4.137 3.952 0.185
RESID 33 (R): CA 57.898 57.898 58.858 -0.960
RESID 33 (R): CB 30.387 30.387 30.628 -0.241
RESID 33 (R): H 8.254 8.254 8.222 0.032
RESID 34 (S): N 109.178 109.178 108.859 0.319
RESID 34 (S): HA 4.593 4.593 4.635 -0.042
RESID 34 (S): CA 57.500 57.500 57.424 0.076
RESID 34 (S): CB 64.825 64.825 66.466 -1.641
RESID 34 (S): H 7.989 7.989 7.602 0.387
RESID 35 (G): N 107.345 107.345 106.663 0.682
RESID 35 (G): CA 46.700 46.700 45.847 0.853
RESID 35 (G): H 8.633 8.633 8.697 -0.064
RESID 36 (E): N 118.288 118.288 121.581 -3.293
RESID 36 (E): HA 4.292 4.292 4.908 -0.616
RESID 36 (E): CA 55.200 55.200 54.249 0.951
RESID 36 (E): CB 32.664 32.664 34.857 -2.193
RESID 36 (E): H 8.236 8.236 9.047 -0.811
RESID 37 (C): N 120.776 120.776 118.987 1.789
RESID 37 (C): HA 6.003 6.003 5.176 0.827
RESID 37 (C): CA 56.200 56.200 58.585 -2.385
RESID 37 (C): CB 45.700 45.700 28.516 17.184
RESID 37 (C): H 8.856 8.856 8.682 0.174
RESID 38 (F): N 121.520 121.520 121.942 -0.422
RESID 38 (F): HA 4.687 4.687 4.854 -0.167
RESID 38 (F): CA 56.500 56.500 55.704 0.796
RESID 38 (F): CB 43.013 43.013 42.447 0.566
RESID 38 (F): H 9.082 9.082 9.205 -0.123
RESID 39 (Y): N 122.581 122.581 122.185 0.396
RESID 39 (Y): HA 4.612 4.612 4.706 -0.094
RESID 39 (Y): CA 57.800 57.800 57.284 0.516
RESID 39 (Y): CB 38.100 38.100 37.925 0.175
RESID 39 (Y): H 8.683 8.683 8.629 0.054
RESID 40 (K): N 126.022 126.022 125.418 0.604
RESID 40 (K): HA 4.319 4.319 4.593 -0.274
RESID 40 (K): CA 55.700 55.700 55.229 0.471
RESID 40 (K): CB 32.800 32.800 34.113 -1.313
RESID 40 (K): H 8.319 8.319 8.438 -0.119
RESID 41 (E): N 120.017 120.017 117.731 2.286
RESID 41 (E): HA 4.127 4.127 4.100 0.027
RESID 41 (E): CA 56.800 56.800 57.965 -1.165
RESID 41 (E): CB 29.063 29.063 28.971 0.092
RESID 41 (E): H 8.657 8.657 8.523 0.134
RESID 42 (K): N 116.887 116.887 121.379 -4.492
RESID 42 (K): HA 3.792 3.792 4.228 -0.436
RESID 42 (K): CA 57.700 57.700 58.129 -0.429
RESID 42 (K): CB 30.800 30.800 32.580 -1.780
RESID 42 (K): H 8.468 8.468 8.312 0.156
RESID 43 (R): N 115.559 115.559 116.550 -0.991
RESID 43 (R): HA 4.226 4.226 4.437 -0.211
RESID 43 (R): CA 56.000 56.000 55.976 0.024
RESID 43 (R): CB 29.800 29.800 30.936 -1.136
RESID 43 (R): H 8.165 8.165 7.997 0.168
RESID 44 (N): N 117.868 117.868 118.919 -1.051
RESID 44 (N): HA 4.881 4.881 4.625 0.256
RESID 44 (N): CA 52.400 52.400 53.989 -1.589
RESID 44 (N): CB 39.200 39.200 39.056 0.144
RESID 44 (N): H 7.983 7.983 7.816 0.167
RESID 45 (L): N 125.712 125.712 121.351 4.361
RESID 45 (L): HA 4.306 4.306 4.616 -0.310
RESID 45 (L): CA 55.100 55.100 53.746 1.354
RESID 45 (L): CB 43.067 43.067 45.748 -2.681
RESID 45 (L): H 8.193 8.193 8.344 -0.151
RESID 46 (Q): N 120.613 120.613 119.450 1.163
RESID 46 (Q): HA 4.665 4.665 4.684 -0.019
RESID 46 (Q): CA 54.000 54.000 54.221 -0.221
RESID 46 (Q): CB 32.961 32.961 34.105 -1.145
RESID 46 (Q): H 8.425 8.425 8.606 -0.181
RESID 47 (C): N 122.193 122.193 120.990 1.203
RESID 47 (C): HA 4.803 4.803 5.007 -0.204
RESID 47 (C): CA 54.700 54.700 58.602 -3.902
RESID 47 (C): CB 38.000 38.000 27.954 10.046
RESID 47 (C): H 9.198 9.198 8.955 0.243
RESID 48 (I): N 129.093 129.093 125.563 3.530
RESID 48 (I): HA 4.300 4.300 4.709 -0.409
RESID 48 (I): CA 60.200 60.200 59.699 0.501
RESID 48 (I): CB 38.100 38.100 40.721 -2.620
RESID 48 (I): H 8.696 8.696 9.061 -0.365
RESID 49 (C): N 126.279 126.279 124.266 2.013
RESID 49 (C): HA 5.267 5.267 4.482 0.785
RESID 49 (C): CA 51.387 51.387 59.056 -7.669
RESID 49 (C): CB 35.547 35.547 29.374 6.173
RESID 49 (C): H 8.555 8.555 8.926 -0.371
RESID 50 (D): N 122.491 122.491 118.817 3.674
RESID 50 (D): HA 5.463 5.463 4.878 0.585
RESID 50 (D): CA 52.100 52.100 53.213 -1.113
RESID 50 (D): CB 43.046 43.046 44.574 -1.528
RESID 50 (D): H 8.813 8.813 8.449 0.364
RESID 51 (Y): N 124.921 124.921 121.387 3.534
RESID 51 (Y): HA 4.200 4.200 4.687 -0.487
RESID 51 (Y): CA 59.100 59.100 57.840 1.260
RESID 51 (Y): CB 38.500 38.500 38.780 -0.280
RESID 51 (Y): H 9.633 9.633 8.548 1.085
RESID 52 (C): N 120.435 120.435 117.054 3.381
RESID 52 (C): HA 4.414 4.414 4.744 -0.330
RESID 52 (C): CA 54.800 54.800 58.153 -3.353
RESID 52 (C): CB 44.000 44.000 31.444 12.556
RESID 52 (C): H 9.550 9.550 8.056 1.494
RESID 53 (E): N 120.972 120.972 120.110 0.862
RESID 53 (E): HA 4.247 4.247 4.464 -0.217
RESID 53 (E): CA 55.300 55.300 56.489 -1.189
RESID 53 (E): CB 31.073 31.073 30.634 0.439
RESID 53 (E): H 8.335 8.335 8.463 -0.128
N HA C CA CB H
RESID 4 (C): -0.645 0.380 ----- -3.576 15.089 -0.095
RESID 5 (K): 0.582 0.977 ----- -1.569 0.577 0.131
RESID 6 (K): -1.956 0.213 ----- -0.146 1.020 0.997
RESID 7 (V): 3.120 -0.027 ----- 1.857 -0.052 0.302
RESID 8 (Y): -0.259 0.029 ----- -3.693 -4.256 0.896
RESID 9 (E): 7.535 0.043 ----- -1.101 -1.083 0.049
RESID 10 (N): 2.433 -0.441 ----- 0.795 -1.755 0.969
RESID 11 (Y): 0.309 -0.634 ----- 2.138 -0.618 -0.815
RESID 12 (P): ----- -0.146 ----- -0.934 -2.430 -----
RESID 13 (V): -1.873 0.059 ----- 0.249 -0.699 -0.490
RESID 14 (S): 1.444 -0.165 ----- -0.247 -1.775 0.193
RESID 15 (K): -0.892 -0.064 ----- 0.543 -0.904 -0.517
RESID 16 (C): -3.287 0.426 ----- -3.098 14.306 0.202
RESID 17 (Q): -2.056 0.185 ----- -1.401 -0.349 -0.119
RESID 18 (L): 1.563 -0.038 ----- -0.094 -0.492 -0.324
RESID 19 (A): -0.734 0.060 ----- -2.091 -0.642 -0.402
RESID 20 (N): -0.260 0.262 ----- -1.055 1.465 0.389
RESID 21 (Q): 1.938 -0.430 ----- -0.084 0.578 0.091
RESID 22 (C): -0.888 0.105 ----- -5.571 12.119 0.621
RESID 23 (N): 0.533 -0.635 ----- 0.314 0.472 -0.316
RESID 24 (Y): -2.410 -0.242 ----- -0.198 -0.370 0.162
RESID 25 (D): 2.172 0.323 ----- 0.447 -1.510 0.613
RESID 26 (C): -0.347 -0.142 ----- -1.467 10.058 0.903
RESID 27 (K): 0.768 -0.136 ----- 1.262 0.160 -0.763
RESID 28 (L): -0.303 -0.338 ----- -0.651 -0.604 0.435
RESID 29 (D): -1.398 -0.224 ----- -0.781 -1.364 0.417
RESID 30 (K): -5.456 0.177 ----- -3.043 -1.462 -1.341
RESID 31 (H): -2.545 0.261 ----- -0.884 -2.458 -0.889
RESID 32 (A): 1.081 0.046 ----- -1.214 -0.690 0.410
RESID 33 (R): -4.563 0.185 ----- -0.960 -0.241 0.032
RESID 34 (S): 0.319 -0.042 ----- 0.076 -1.641 0.387
RESID 35 (G): 0.682 ----- ----- 0.853 ----- -0.064
RESID 36 (E): -3.293 -0.616 ----- 0.951 -2.193 -0.811
RESID 37 (C): 1.789 0.827 ----- -2.385 17.184 0.174
RESID 38 (F): -0.422 -0.167 ----- 0.796 0.566 -0.123
RESID 39 (Y): 0.396 -0.094 ----- 0.516 0.175 0.054
RESID 40 (K): 0.604 -0.274 ----- 0.471 -1.313 -0.119
RESID 41 (E): 2.286 0.027 ----- -1.165 0.092 0.134
RESID 42 (K): -4.492 -0.436 ----- -0.429 -1.780 0.156
RESID 43 (R): -0.991 -0.211 ----- 0.024 -1.136 0.168
RESID 44 (N): -1.051 0.256 ----- -1.589 0.144 0.167
RESID 45 (L): 4.361 -0.310 ----- 1.354 -2.681 -0.151
RESID 46 (Q): 1.163 -0.019 ----- -0.221 -1.145 -0.181
RESID 47 (C): 1.203 -0.204 ----- -3.902 10.046 0.243
RESID 48 (I): 3.530 -0.409 ----- 0.501 -2.620 -0.365
RESID 49 (C): 2.013 0.785 ----- -7.669 6.173 -0.371
RESID 50 (D): 3.674 0.585 ----- -1.113 -1.528 0.364
RESID 51 (Y): 3.534 -0.487 ----- 1.260 -0.280 1.085
RESID 52 (C): 3.381 -0.330 ----- -3.353 12.556 1.494
RESID 53 (E): 0.862 -0.217 ----- -1.189 0.439 -0.128
DATA CS_STAT_INFO N RMS: 2.463 ppm Count: 49 Average Difference: -0.268 +/- 2.474 ppm
DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 52 Average Difference: 0.019 +/- 0.361 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: 2.029 ppm Count: 51 Average Difference: 0.839 +/- 1.866 ppm
DATA CS_STAT_INFO CB RMS: 5.209 ppm Count: 50 Average Difference: -1.242 +/- 5.111 ppm
DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 50 Average Difference: -0.074 +/- 0.546 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.391 -0.121
RESID 3 (K): CA 57.211 57.211 56.377 0.834
RESID 3 (K): CB 32.322 32.322 32.940 -0.618
RESID 3 (K): H 8.214 8.214 8.350 -0.136
RESID 4 (C): N 116.570 116.570 118.120 -1.550
RESID 4 (C): HA 4.694 4.694 4.263 0.431
RESID 4 (C): CA 56.772 56.772 60.106 -3.334
RESID 4 (C): CB 41.600 41.600 27.136 14.464
RESID 4 (C): H 8.430 8.430 7.794 0.636
RESID 5 (K): N 118.500 118.500 118.158 0.342
RESID 5 (K): HA 5.502 5.502 4.514 0.988
RESID 5 (K): CA 54.566 54.566 56.188 -1.622
RESID 5 (K): CB 34.300 34.300 33.615 0.685
RESID 5 (K): H 7.965 7.965 7.733 0.232
RESID 6 (K): N 121.002 121.002 121.962 -0.960
RESID 6 (K): HA 4.713 4.713 4.538 0.175
RESID 6 (K): CA 55.000 55.000 54.088 0.912
RESID 6 (K): CB 36.573 36.573 35.703 0.870
RESID 6 (K): H 8.980 8.980 7.998 0.982
RESID 7 (V): N 127.157 127.157 123.373 3.784
RESID 7 (V): HA 3.913 3.913 3.993 -0.080
RESID 7 (V): CA 63.400 63.400 61.731 1.669
RESID 7 (V): CB 32.664 32.664 32.908 -0.244
RESID 7 (V): H 8.756 8.756 8.509 0.247
RESID 8 (Y): N 129.707 129.707 129.603 0.104
RESID 8 (Y): HA 4.383 4.383 4.322 0.061
RESID 8 (Y): CA 55.150 55.150 58.716 -3.566
RESID 8 (Y): CB 35.621 35.621 39.607 -3.986
RESID 8 (Y): H 9.160 9.160 8.207 0.953
RESID 9 (E): N 130.601 130.601 122.936 7.665
RESID 9 (E): HA 4.120 4.120 4.098 0.022
RESID 9 (E): CA 57.898 57.898 58.696 -0.798
RESID 9 (E): CB 29.013 29.013 29.950 -0.937
RESID 9 (E): H 8.964 8.964 8.857 0.107
RESID 10 (N): N 115.766 115.766 114.391 1.375
RESID 10 (N): HA 4.365 4.365 4.813 -0.448
RESID 10 (N): CA 54.200 54.200 53.178 1.022
RESID 10 (N): CB 36.960 36.960 38.714 -1.754
RESID 10 (N): H 9.232 9.232 8.324 0.908
RESID 11 (Y): N 122.267 122.267 122.651 -0.384
RESID 11 (Y): HA 4.135 4.135 4.774 -0.639
RESID 11 (Y): CA 56.947 56.947 54.969 1.978
RESID 11 (Y): CB 39.105 39.105 39.578 -0.473
RESID 11 (Y): H 7.473 7.473 8.331 -0.858
RESID 12 (P): HA 4.432 4.432 4.543 -0.111
RESID 12 (P): CA 61.847 61.847 62.828 -0.981
RESID 12 (P): CB 30.250 30.250 32.540 -2.290
RESID 13 (V): N 123.595 123.595 125.107 -1.512
RESID 13 (V): HA 3.754 3.754 3.700 0.054
RESID 13 (V): CA 65.500 65.500 64.649 0.851
RESID 13 (V): CB 31.111 31.111 31.642 -0.531
RESID 13 (V): H 8.102 8.102 8.550 -0.448
RESID 14 (S): N 116.945 116.945 116.121 0.824
RESID 14 (S): HA 4.119 4.119 4.231 -0.112
RESID 14 (S): CA 61.050 61.050 61.161 -0.111
RESID 14 (S): CB 61.239 61.239 62.711 -1.472
RESID 14 (S): H 8.387 8.387 8.075 0.312
RESID 15 (K): N 121.073 121.073 122.131 -1.058
RESID 15 (K): HA 4.069 4.069 4.174 -0.105
RESID 15 (K): CA 59.300 59.300 58.638 0.662
RESID 15 (K): CB 31.235 31.235 32.072 -0.837
RESID 15 (K): H 7.821 7.821 8.204 -0.383
RESID 16 (C): N 115.469 115.469 118.763 -3.294
RESID 16 (C): HA 4.736 4.736 4.306 0.430
RESID 16 (C): CA 57.800 57.800 60.920 -3.120
RESID 16 (C): CB 40.254 40.254 25.950 14.305
RESID 16 (C): H 7.844 7.844 7.647 0.197
RESID 17 (Q): N 115.128 115.128 117.188 -2.060
RESID 17 (Q): HA 4.213 4.213 4.027 0.186
RESID 17 (Q): CA 56.100 56.100 57.511 -1.411
RESID 17 (Q): CB 28.600 28.600 28.946 -0.346
RESID 17 (Q): H 7.381 7.381 7.498 -0.117
RESID 18 (L): N 120.972 120.972 119.405 1.567
RESID 18 (L): HA 4.506 4.506 4.545 -0.039
RESID 18 (L): CA 53.300 53.300 53.388 -0.088
RESID 18 (L): CB 42.094 42.094 42.581 -0.487
RESID 18 (L): H 7.286 7.286 7.635 -0.349
RESID 19 (A): N 127.694 127.694 128.450 -0.756
RESID 19 (A): HA 4.115 4.115 4.054 0.061
RESID 19 (A): CA 53.600 53.600 55.697 -2.097
RESID 19 (A): CB 17.900 17.900 18.543 -0.643
RESID 19 (A): H 8.556 8.556 8.960 -0.404
RESID 20 (N): N 116.006 116.006 116.243 -0.237
RESID 20 (N): HA 4.628 4.628 4.365 0.263
RESID 20 (N): CA 54.700 54.700 55.755 -1.055
RESID 20 (N): CB 38.993 38.993 37.528 1.465
RESID 20 (N): H 9.044 9.044 8.654 0.390
RESID 21 (Q): N 122.731 122.731 120.781 1.950
RESID 21 (Q): HA 3.831 3.831 4.255 -0.424
RESID 21 (Q): CA 59.200 59.200 59.272 -0.072
RESID 21 (Q): CB 29.090 29.090 28.510 0.580
RESID 21 (Q): H 7.662 7.662 7.567 0.095
RESID 22 (C): N 118.925 118.925 119.828 -0.903
RESID 22 (C): HA 4.263 4.263 4.149 0.114
RESID 22 (C): CA 58.100 58.100 63.624 -5.524
RESID 22 (C): CB 38.500 38.500 26.362 12.138
RESID 22 (C): H 8.475 8.475 7.849 0.626
RESID 23 (N): N 118.714 118.714 118.179 0.535
RESID 23 (N): HA 3.806 3.806 4.437 -0.631
RESID 23 (N): CA 57.400 57.400 57.087 0.313
RESID 23 (N): CB 39.031 39.031 38.564 0.467
RESID 23 (N): H 7.972 7.972 8.280 -0.308
RESID 24 (Y): N 117.828 117.828 120.215 -2.387
RESID 24 (Y): HA 3.914 3.914 4.120 -0.206
RESID 24 (Y): CA 61.200 61.200 61.425 -0.225
RESID 24 (Y): CB 38.083 38.083 38.402 -0.319
RESID 24 (Y): H 8.107 8.107 7.912 0.195
RESID 25 (D): N 119.620 119.620 117.198 2.422
RESID 25 (D): HA 4.629 4.629 4.335 0.294
RESID 25 (D): CA 57.400 57.400 56.769 0.631
RESID 25 (D): CB 40.300 40.300 41.914 -1.614
RESID 25 (D): H 9.064 9.064 8.421 0.643
RESID 26 (C): N 120.031 120.031 120.373 -0.342
RESID 26 (C): HA 4.105 4.105 4.223 -0.118
RESID 26 (C): CA 60.200 60.200 61.648 -1.448
RESID 26 (C): CB 36.600 36.600 26.532 10.068
RESID 26 (C): H 9.280 9.280 8.360 0.920
RESID 27 (K): N 119.838 119.838 119.023 0.815
RESID 27 (K): HA 4.104 4.104 4.260 -0.156
RESID 27 (K): CA 59.300 59.300 58.041 1.259
RESID 27 (K): CB 32.200 32.200 32.068 0.132
RESID 27 (K): H 7.646 7.646 8.442 -0.796
RESID 28 (L): N 119.791 119.791 120.803 -1.012
RESID 28 (L): HA 4.035 4.035 4.080 -0.045
RESID 28 (L): CA 57.200 57.200 57.373 -0.173
RESID 28 (L): CB 41.992 41.992 42.754 -0.762
RESID 28 (L): H 8.257 8.257 7.805 0.452
RESID 29 (D): N 116.737 116.737 118.258 -1.521
RESID 29 (D): HA 4.476 4.476 4.683 -0.207
RESID 29 (D): CA 55.597 55.597 55.990 -0.393
RESID 29 (D): CB 40.300 40.300 41.795 -1.495
RESID 29 (D): H 8.977 8.977 8.563 0.414
RESID 30 (K): N 111.907 111.907 117.414 -5.507
RESID 30 (K): HA 4.481 4.481 4.277 0.204
RESID 30 (K): CA 52.979 52.979 55.867 -2.888
RESID 30 (K): CB 31.484 31.484 33.026 -1.542
RESID 30 (K): H 6.618 6.618 7.928 -1.310
RESID 31 (H): N 112.966 112.966 115.364 -2.398
RESID 31 (H): HA 4.542 4.542 4.316 0.226
RESID 31 (H): CA 55.900 55.900 57.016 -1.116
RESID 31 (H): CB 25.467 25.467 27.782 -2.315
RESID 31 (H): H 7.013 7.013 7.834 -0.821
RESID 32 (A): N 120.001 120.001 119.945 0.056
RESID 32 (A): HA 4.055 4.055 3.991 0.064
RESID 32 (A): CA 50.400 50.400 51.826 -1.426
RESID 32 (A): CB 18.900 18.900 19.610 -0.710
RESID 32 (A): H 7.644 7.644 7.333 0.311
RESID 33 (R): N 116.588 116.588 120.506 -3.918
RESID 33 (R): HA 4.137 4.137 4.038 0.099
RESID 33 (R): CA 57.898 57.898 59.123 -1.226
RESID 33 (R): CB 30.387 30.387 30.722 -0.335
RESID 33 (R): H 8.254 8.254 8.491 -0.237
RESID 34 (S): N 109.178 109.178 108.550 0.628
RESID 34 (S): HA 4.593 4.593 4.730 -0.137
RESID 34 (S): CA 57.500 57.500 57.591 -0.091
RESID 34 (S): CB 64.825 64.825 66.565 -1.740
RESID 34 (S): H 7.989 7.989 7.563 0.426
RESID 35 (G): N 107.345 107.345 106.662 0.683
RESID 35 (G): CA 46.700 46.700 45.782 0.918
RESID 35 (G): H 8.633 8.633 8.634 -0.001
RESID 36 (E): N 118.288 118.288 121.451 -3.163
RESID 36 (E): HA 4.292 4.292 4.908 -0.616
RESID 36 (E): CA 55.200 55.200 54.329 0.871
RESID 36 (E): CB 32.664 32.664 34.896 -2.232
RESID 36 (E): H 8.236 8.236 9.133 -0.897
RESID 37 (C): N 120.776 120.776 119.002 1.774
RESID 37 (C): HA 6.003 6.003 5.168 0.835
RESID 37 (C): CA 56.200 56.200 58.560 -2.360
RESID 37 (C): CB 45.700 45.700 28.465 17.235
RESID 37 (C): H 8.856 8.856 8.685 0.171
RESID 38 (F): N 121.520 121.520 122.010 -0.490
RESID 38 (F): HA 4.687 4.687 4.854 -0.167
RESID 38 (F): CA 56.500 56.500 55.687 0.813
RESID 38 (F): CB 43.013 43.013 42.409 0.604
RESID 38 (F): H 9.082 9.082 9.195 -0.113
RESID 39 (Y): N 122.581 122.581 122.243 0.338
RESID 39 (Y): HA 4.612 4.612 4.706 -0.094
RESID 39 (Y): CA 57.800 57.800 57.288 0.511
RESID 39 (Y): CB 38.100 38.100 37.924 0.176
RESID 39 (Y): H 8.683 8.683 8.628 0.055
RESID 40 (K): N 126.022 126.022 124.996 1.026
RESID 40 (K): HA 4.319 4.319 4.637 -0.318
RESID 40 (K): CA 55.700 55.700 54.886 0.814
RESID 40 (K): CB 32.800 32.800 34.298 -1.498
RESID 40 (K): H 8.319 8.319 8.438 -0.119
RESID 41 (E): N 120.017 120.017 118.957 1.060
RESID 41 (E): HA 4.127 4.127 4.096 0.031
RESID 41 (E): CA 56.800 56.800 58.235 -1.435
RESID 41 (E): CB 29.063 29.063 29.934 -0.872
RESID 41 (E): H 8.657 8.657 8.660 -0.003
RESID 42 (K): N 116.887 116.887 120.145 -3.258
RESID 42 (K): HA 3.792 3.792 4.203 -0.411
RESID 42 (K): CA 57.700 57.700 57.941 -0.242
RESID 42 (K): CB 30.800 30.800 32.428 -1.628
RESID 42 (K): H 8.468 8.468 8.464 0.004
RESID 43 (R): N 115.559 115.559 115.537 0.022
RESID 43 (R): HA 4.226 4.226 4.573 -0.347
RESID 43 (R): CA 56.000 56.000 55.665 0.335
RESID 43 (R): CB 29.800 29.800 31.657 -1.857
RESID 43 (R): H 8.165 8.165 7.951 0.214
RESID 44 (N): N 117.868 117.868 118.952 -1.084
RESID 44 (N): HA 4.881 4.881 4.610 0.271
RESID 44 (N): CA 52.400 52.400 54.014 -1.614
RESID 44 (N): CB 39.200 39.200 39.127 0.073
RESID 44 (N): H 7.983 7.983 7.951 0.032
RESID 45 (L): N 125.712 125.712 121.413 4.299
RESID 45 (L): HA 4.306 4.306 4.616 -0.310
RESID 45 (L): CA 55.100 55.100 53.726 1.374
RESID 45 (L): CB 43.067 43.067 45.716 -2.649
RESID 45 (L): H 8.193 8.193 8.365 -0.172
RESID 46 (Q): N 120.613 120.613 119.413 1.200
RESID 46 (Q): HA 4.665 4.665 4.684 -0.019
RESID 46 (Q): CA 54.000 54.000 54.196 -0.195
RESID 46 (Q): CB 32.961 32.961 34.098 -1.137
RESID 46 (Q): H 8.425 8.425 8.632 -0.207
RESID 47 (C): N 122.193 122.193 121.043 1.150
RESID 47 (C): HA 4.803 4.803 5.009 -0.206
RESID 47 (C): CA 54.700 54.700 58.584 -3.884
RESID 47 (C): CB 38.000 38.000 27.849 10.151
RESID 47 (C): H 9.198 9.198 8.946 0.252
RESID 48 (I): N 129.093 129.093 125.672 3.421
RESID 48 (I): HA 4.300 4.300 4.748 -0.448
RESID 48 (I): CA 60.200 60.200 59.735 0.465
RESID 48 (I): CB 38.100 38.100 40.535 -2.435
RESID 48 (I): H 8.696 8.696 9.008 -0.312
RESID 49 (C): N 126.279 126.279 124.586 1.693
RESID 49 (C): HA 5.267 5.267 4.487 0.780
RESID 49 (C): CA 51.387 51.387 58.902 -7.515
RESID 49 (C): CB 35.547 35.547 29.387 6.160
RESID 49 (C): H 8.555 8.555 8.949 -0.394
RESID 50 (D): N 122.491 122.491 119.662 2.829
RESID 50 (D): HA 5.463 5.463 4.847 0.616
RESID 50 (D): CA 52.100 52.100 53.723 -1.623
RESID 50 (D): CB 43.046 43.046 44.658 -1.612
RESID 50 (D): H 8.813 8.813 8.397 0.416
RESID 51 (Y): N 124.921 124.921 121.068 3.853
RESID 51 (Y): HA 4.200 4.200 4.843 -0.643
RESID 51 (Y): CA 59.100 59.100 57.231 1.869
RESID 51 (Y): CB 38.500 38.500 38.918 -0.418
RESID 51 (Y): H 9.633 9.633 8.548 1.085
RESID 52 (C): N 120.435 120.435 117.699 2.736
RESID 52 (C): HA 4.414 4.414 4.777 -0.363
RESID 52 (C): CA 54.800 54.800 57.919 -3.119
RESID 52 (C): CB 44.000 44.000 30.733 13.267
RESID 52 (C): H 9.550 9.550 8.982 0.568
RESID 53 (E): N 120.972 120.972 118.467 2.505
RESID 53 (E): HA 4.247 4.247 4.638 -0.391
RESID 53 (E): CA 55.300 55.300 55.583 -0.283
RESID 53 (E): CB 31.073 31.073 31.009 0.064
RESID 53 (E): H 8.335 8.335 8.329 0.006
N HA C CA CB H
RESID 4 (C): -1.550 0.431 ----- -3.334 14.464 0.636
RESID 5 (K): 0.342 0.988 ----- -1.622 0.685 0.232
RESID 6 (K): -0.960 0.175 ----- 0.912 0.870 0.982
RESID 7 (V): 3.784 -0.080 ----- 1.669 -0.244 0.247
RESID 8 (Y): 0.104 0.061 ----- -3.566 -3.986 0.953
RESID 9 (E): 7.665 0.022 ----- -0.798 -0.937 0.107
RESID 10 (N): 1.375 -0.448 ----- 1.022 -1.754 0.908
RESID 11 (Y): -0.384 -0.639 ----- 1.978 -0.473 -0.858
RESID 12 (P): ----- -0.111 ----- -0.981 -2.290 -----
RESID 13 (V): -1.512 0.054 ----- 0.851 -0.531 -0.448
RESID 14 (S): 0.824 -0.112 ----- -0.111 -1.472 0.312
RESID 15 (K): -1.058 -0.105 ----- 0.662 -0.837 -0.383
RESID 16 (C): -3.294 0.430 ----- -3.120 14.305 0.197
RESID 17 (Q): -2.060 0.186 ----- -1.411 -0.346 -0.117
RESID 18 (L): 1.567 -0.039 ----- -0.088 -0.487 -0.349
RESID 19 (A): -0.756 0.061 ----- -2.097 -0.643 -0.404
RESID 20 (N): -0.237 0.263 ----- -1.055 1.465 0.390
RESID 21 (Q): 1.950 -0.424 ----- -0.072 0.580 0.095
RESID 22 (C): -0.903 0.114 ----- -5.524 12.138 0.626
RESID 23 (N): 0.535 -0.631 ----- 0.313 0.467 -0.308
RESID 24 (Y): -2.387 -0.206 ----- -0.225 -0.319 0.195
RESID 25 (D): 2.422 0.294 ----- 0.631 -1.614 0.643
RESID 26 (C): -0.342 -0.118 ----- -1.448 10.068 0.920
RESID 27 (K): 0.815 -0.156 ----- 1.259 0.132 -0.796
RESID 28 (L): -1.012 -0.045 ----- -0.173 -0.762 0.452
RESID 29 (D): -1.521 -0.207 ----- -0.393 -1.495 0.414
RESID 30 (K): -5.507 0.204 ----- -2.888 -1.542 -1.310
RESID 31 (H): -2.398 0.226 ----- -1.116 -2.315 -0.821
RESID 32 (A): 0.056 0.064 ----- -1.426 -0.710 0.311
RESID 33 (R): -3.918 0.099 ----- -1.226 -0.335 -0.237
RESID 34 (S): 0.628 -0.137 ----- -0.091 -1.740 0.426
RESID 35 (G): 0.683 ----- ----- 0.918 ----- -0.001
RESID 36 (E): -3.163 -0.616 ----- 0.871 -2.232 -0.897
RESID 37 (C): 1.774 0.835 ----- -2.360 17.235 0.171
RESID 38 (F): -0.490 -0.167 ----- 0.813 0.604 -0.113
RESID 39 (Y): 0.338 -0.094 ----- 0.511 0.176 0.055
RESID 40 (K): 1.026 -0.318 ----- 0.814 -1.498 -0.119
RESID 41 (E): 1.060 0.031 ----- -1.435 -0.872 -0.003
RESID 42 (K): -3.258 -0.411 ----- -0.242 -1.628 0.004
RESID 43 (R): 0.022 -0.347 ----- 0.335 -1.857 0.214
RESID 44 (N): -1.084 0.271 ----- -1.614 0.073 0.032
RESID 45 (L): 4.299 -0.310 ----- 1.374 -2.649 -0.172
RESID 46 (Q): 1.200 -0.019 ----- -0.195 -1.137 -0.207
RESID 47 (C): 1.150 -0.206 ----- -3.884 10.151 0.252
RESID 48 (I): 3.421 -0.448 ----- 0.465 -2.435 -0.312
RESID 49 (C): 1.693 0.780 ----- -7.515 6.160 -0.394
RESID 50 (D): 2.829 0.616 ----- -1.623 -1.612 0.416
RESID 51 (Y): 3.853 -0.643 ----- 1.869 -0.418 1.085
RESID 52 (C): 2.736 -0.363 ----- -3.119 13.267 0.568
RESID 53 (E): 2.505 -0.391 ----- -0.283 0.064 0.006
DATA CS_STAT_INFO N RMS: 2.363 ppm Count: 49 Average Difference: -0.262 +/- 2.373 ppm
DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 52 Average Difference: 0.030 +/- 0.369 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: 2.015 ppm Count: 51 Average Difference: 0.724 +/- 1.899 ppm
DATA CS_STAT_INFO CB RMS: 5.213 ppm Count: 50 Average Difference: -1.222 +/- 5.119 ppm
DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 50 Average Difference: -0.069 +/- 0.519 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.436 -0.166
RESID 3 (K): CA 57.211 57.211 56.575 0.636
RESID 3 (K): CB 32.322 32.322 32.920 -0.598
RESID 3 (K): H 8.214 8.214 7.881 0.333
RESID 4 (C): N 116.570 116.570 118.712 -2.142
RESID 4 (C): HA 4.694 4.694 4.312 0.382
RESID 4 (C): CA 56.772 56.772 60.490 -3.718
RESID 4 (C): CB 41.600 41.600 26.592 15.008
RESID 4 (C): H 8.430 8.430 8.418 0.012
RESID 5 (K): N 118.500 118.500 118.982 -0.482
RESID 5 (K): HA 5.502 5.502 4.454 1.048
RESID 5 (K): CA 54.566 54.566 56.024 -1.458
RESID 5 (K): CB 34.300 34.300 33.403 0.897
RESID 5 (K): H 7.965 7.965 7.840 0.125
RESID 6 (K): N 121.002 121.002 121.888 -0.886
RESID 6 (K): HA 4.713 4.713 4.588 0.125
RESID 6 (K): CA 55.000 55.000 53.893 1.107
RESID 6 (K): CB 36.573 36.573 35.820 0.753
RESID 6 (K): H 8.980 8.980 7.907 1.073
RESID 7 (V): N 127.157 127.157 124.107 3.050
RESID 7 (V): HA 3.913 3.913 3.931 -0.018
RESID 7 (V): CA 63.400 63.400 62.445 0.955
RESID 7 (V): CB 32.664 32.664 32.913 -0.249
RESID 7 (V): H 8.756 8.756 8.505 0.251
RESID 8 (Y): N 129.707 129.707 129.143 0.564
RESID 8 (Y): HA 4.383 4.383 4.357 0.026
RESID 8 (Y): CA 55.150 55.150 58.802 -3.652
RESID 8 (Y): CB 35.621 35.621 39.839 -4.218
RESID 8 (Y): H 9.160 9.160 8.065 1.095
RESID 9 (E): N 130.601 130.601 122.995 7.606
RESID 9 (E): HA 4.120 4.120 4.065 0.055
RESID 9 (E): CA 57.898 57.898 58.809 -0.911
RESID 9 (E): CB 29.013 29.013 30.058 -1.044
RESID 9 (E): H 8.964 8.964 8.904 0.060
RESID 10 (N): N 115.766 115.766 114.313 1.453
RESID 10 (N): HA 4.365 4.365 4.831 -0.466
RESID 10 (N): CA 54.200 54.200 53.306 0.895
RESID 10 (N): CB 36.960 36.960 38.977 -2.017
RESID 10 (N): H 9.232 9.232 8.095 1.137
RESID 11 (Y): N 122.267 122.267 122.506 -0.239
RESID 11 (Y): HA 4.135 4.135 4.710 -0.575
RESID 11 (Y): CA 56.947 56.947 55.307 1.640
RESID 11 (Y): CB 39.105 39.105 40.504 -1.399
RESID 11 (Y): H 7.473 7.473 8.665 -1.192
RESID 12 (P): HA 4.432 4.432 4.590 -0.158
RESID 12 (P): CA 61.847 61.847 62.795 -0.949
RESID 12 (P): CB 30.250 30.250 32.765 -2.515
RESID 13 (V): N 123.595 123.595 125.179 -1.584
RESID 13 (V): HA 3.754 3.754 3.657 0.097
RESID 13 (V): CA 65.500 65.500 65.298 0.202
RESID 13 (V): CB 31.111 31.111 31.908 -0.797
RESID 13 (V): H 8.102 8.102 8.468 -0.366
RESID 14 (S): N 116.945 116.945 115.306 1.639
RESID 14 (S): HA 4.119 4.119 4.190 -0.071
RESID 14 (S): CA 61.050 61.050 61.118 -0.068
RESID 14 (S): CB 61.239 61.239 62.750 -1.511
RESID 14 (S): H 8.387 8.387 8.106 0.281
RESID 15 (K): N 121.073 121.073 122.164 -1.091
RESID 15 (K): HA 4.069 4.069 4.191 -0.122
RESID 15 (K): CA 59.300 59.300 58.590 0.710
RESID 15 (K): CB 31.235 31.235 32.078 -0.843
RESID 15 (K): H 7.821 7.821 7.867 -0.046
RESID 16 (C): N 115.469 115.469 118.737 -3.268
RESID 16 (C): HA 4.736 4.736 4.294 0.442
RESID 16 (C): CA 57.800 57.800 61.041 -3.241
RESID 16 (C): CB 40.254 40.254 25.927 14.327
RESID 16 (C): H 7.844 7.844 7.621 0.223
RESID 17 (Q): N 115.128 115.128 117.249 -2.121
RESID 17 (Q): HA 4.213 4.213 4.032 0.181
RESID 17 (Q): CA 56.100 56.100 57.652 -1.552
RESID 17 (Q): CB 28.600 28.600 28.958 -0.358
RESID 17 (Q): H 7.381 7.381 7.512 -0.131
RESID 18 (L): N 120.972 120.972 119.971 1.001
RESID 18 (L): HA 4.506 4.506 4.613 -0.107
RESID 18 (L): CA 53.300 53.300 53.189 0.111
RESID 18 (L): CB 42.094 42.094 42.085 0.009
RESID 18 (L): H 7.286 7.286 7.752 -0.466
RESID 19 (A): N 127.694 127.694 128.730 -1.036
RESID 19 (A): HA 4.115 4.115 3.978 0.137
RESID 19 (A): CA 53.600 53.600 55.348 -1.748
RESID 19 (A): CB 17.900 17.900 18.555 -0.655
RESID 19 (A): H 8.556 8.556 8.969 -0.413
RESID 20 (N): N 116.006 116.006 114.910 1.096
RESID 20 (N): HA 4.628 4.628 4.506 0.121
RESID 20 (N): CA 54.700 54.700 55.813 -1.113
RESID 20 (N): CB 38.993 38.993 38.026 0.967
RESID 20 (N): H 9.044 9.044 8.714 0.330
RESID 21 (Q): N 122.731 122.731 121.040 1.691
RESID 21 (Q): HA 3.831 3.831 4.327 -0.496
RESID 21 (Q): CA 59.200 59.200 59.195 0.005
RESID 21 (Q): CB 29.090 29.090 28.970 0.120
RESID 21 (Q): H 7.662 7.662 7.940 -0.278
RESID 22 (C): N 118.925 118.925 119.682 -0.757
RESID 22 (C): HA 4.263 4.263 4.140 0.123
RESID 22 (C): CA 58.100 58.100 63.747 -5.647
RESID 22 (C): CB 38.500 38.500 26.437 12.063
RESID 22 (C): H 8.475 8.475 7.929 0.546
RESID 23 (N): N 118.714 118.714 118.027 0.687
RESID 23 (N): HA 3.806 3.806 4.474 -0.668
RESID 23 (N): CA 57.400 57.400 57.187 0.213
RESID 23 (N): CB 39.031 39.031 38.475 0.556
RESID 23 (N): H 7.972 7.972 8.093 -0.121
RESID 24 (Y): N 117.828 117.828 120.342 -2.514
RESID 24 (Y): HA 3.914 3.914 4.131 -0.217
RESID 24 (Y): CA 61.200 61.200 61.310 -0.110
RESID 24 (Y): CB 38.083 38.083 38.390 -0.307
RESID 24 (Y): H 8.107 8.107 7.822 0.285
RESID 25 (D): N 119.620 119.620 117.414 2.206
RESID 25 (D): HA 4.629 4.629 4.261 0.368
RESID 25 (D): CA 57.400 57.400 57.041 0.359
RESID 25 (D): CB 40.300 40.300 41.571 -1.271
RESID 25 (D): H 9.064 9.064 8.519 0.545
RESID 26 (C): N 120.031 120.031 120.435 -0.404
RESID 26 (C): HA 4.105 4.105 4.257 -0.152
RESID 26 (C): CA 60.200 60.200 61.537 -1.337
RESID 26 (C): CB 36.600 36.600 26.578 10.022
RESID 26 (C): H 9.280 9.280 8.328 0.952
RESID 27 (K): N 119.838 119.838 119.043 0.795
RESID 27 (K): HA 4.104 4.104 4.244 -0.140
RESID 27 (K): CA 59.300 59.300 58.030 1.270
RESID 27 (K): CB 32.200 32.200 32.028 0.172
RESID 27 (K): H 7.646 7.646 8.500 -0.854
RESID 28 (L): N 119.791 119.791 121.085 -1.294
RESID 28 (L): HA 4.035 4.035 4.388 -0.353
RESID 28 (L): CA 57.200 57.200 57.672 -0.472
RESID 28 (L): CB 41.992 41.992 42.926 -0.934
RESID 28 (L): H 8.257 8.257 7.714 0.543
RESID 29 (D): N 116.737 116.737 119.323 -2.586
RESID 29 (D): HA 4.476 4.476 4.631 -0.155
RESID 29 (D): CA 55.597 55.597 56.486 -0.889
RESID 29 (D): CB 40.300 40.300 41.620 -1.320
RESID 29 (D): H 8.977 8.977 8.551 0.426
RESID 30 (K): N 111.907 111.907 117.009 -5.102
RESID 30 (K): HA 4.481 4.481 4.267 0.214
RESID 30 (K): CA 52.979 52.979 56.638 -3.659
RESID 30 (K): CB 31.484 31.484 33.032 -1.548
RESID 30 (K): H 6.618 6.618 7.745 -1.127
RESID 31 (H): N 112.966 112.966 115.872 -2.906
RESID 31 (H): HA 4.542 4.542 4.301 0.241
RESID 31 (H): CA 55.900 55.900 56.251 -0.351
RESID 31 (H): CB 25.467 25.467 28.431 -2.964
RESID 31 (H): H 7.013 7.013 8.063 -1.050
RESID 32 (A): N 120.001 120.001 120.500 -0.499
RESID 32 (A): HA 4.055 4.055 4.001 0.054
RESID 32 (A): CA 50.400 50.400 51.603 -1.203
RESID 32 (A): CB 18.900 18.900 19.878 -0.978
RESID 32 (A): H 7.644 7.644 7.302 0.342
RESID 33 (R): N 116.588 116.588 120.138 -3.550
RESID 33 (R): HA 4.137 4.137 3.984 0.153
RESID 33 (R): CA 57.898 57.898 58.674 -0.776
RESID 33 (R): CB 30.387 30.387 30.700 -0.313
RESID 33 (R): H 8.254 8.254 8.437 -0.182
RESID 34 (S): N 109.178 109.178 109.503 -0.325
RESID 34 (S): HA 4.593 4.593 4.756 -0.163
RESID 34 (S): CA 57.500 57.500 57.382 0.118
RESID 34 (S): CB 64.825 64.825 66.604 -1.779
RESID 34 (S): H 7.989 7.989 7.771 0.218
RESID 35 (G): N 107.345 107.345 106.979 0.366
RESID 35 (G): CA 46.700 46.700 45.910 0.790
RESID 35 (G): H 8.633 8.633 8.594 0.039
RESID 36 (E): N 118.288 118.288 122.019 -3.731
RESID 36 (E): HA 4.292 4.292 4.883 -0.591
RESID 36 (E): CA 55.200 55.200 53.117 2.083
RESID 36 (E): CB 32.664 32.664 33.027 -0.363
RESID 36 (E): H 8.236 8.236 8.329 -0.093
RESID 37 (C): N 120.776 120.776 118.823 1.953
RESID 37 (C): HA 6.003 6.003 4.953 1.050
RESID 37 (C): CA 56.200 56.200 58.934 -2.734
RESID 37 (C): CB 45.700 45.700 28.337 17.363
RESID 37 (C): H 8.856 8.856 8.494 0.362
RESID 38 (F): N 121.520 121.520 121.897 -0.377
RESID 38 (F): HA 4.687 4.687 4.820 -0.133
RESID 38 (F): CA 56.500 56.500 56.164 0.336
RESID 38 (F): CB 43.013 43.013 43.457 -0.444
RESID 38 (F): H 9.082 9.082 8.876 0.206
RESID 39 (Y): N 122.581 122.581 123.152 -0.571
RESID 39 (Y): HA 4.612 4.612 4.733 -0.121
RESID 39 (Y): CA 57.800 57.800 57.288 0.512
RESID 39 (Y): CB 38.100 38.100 38.064 0.036
RESID 39 (Y): H 8.683 8.683 8.595 0.088
RESID 40 (K): N 126.022 126.022 124.524 1.498
RESID 40 (K): HA 4.319 4.319 4.501 -0.182
RESID 40 (K): CA 55.700 55.700 55.827 -0.127
RESID 40 (K): CB 32.800 32.800 34.276 -1.476
RESID 40 (K): H 8.319 8.319 8.551 -0.232
RESID 41 (E): N 120.017 120.017 118.769 1.248
RESID 41 (E): HA 4.127 4.127 4.126 0.001
RESID 41 (E): CA 56.800 56.800 57.782 -0.982
RESID 41 (E): CB 29.063 29.063 29.155 -0.092
RESID 41 (E): H 8.657 8.657 8.578 0.079
RESID 42 (K): N 116.887 116.887 120.959 -4.072
RESID 42 (K): HA 3.792 3.792 4.164 -0.372
RESID 42 (K): CA 57.700 57.700 57.947 -0.247
RESID 42 (K): CB 30.800 30.800 32.597 -1.797
RESID 42 (K): H 8.468 8.468 8.300 0.168
RESID 43 (R): N 115.559 115.559 116.656 -1.097
RESID 43 (R): HA 4.226 4.226 4.421 -0.195
RESID 43 (R): CA 56.000 56.000 55.982 0.018
RESID 43 (R): CB 29.800 29.800 30.680 -0.880
RESID 43 (R): H 8.165 8.165 8.143 0.022
RESID 44 (N): N 117.868 117.868 119.544 -1.676
RESID 44 (N): HA 4.881 4.881 4.645 0.236
RESID 44 (N): CA 52.400 52.400 53.869 -1.469
RESID 44 (N): CB 39.200 39.200 39.248 -0.048
RESID 44 (N): H 7.983 7.983 7.888 0.095
RESID 45 (L): N 125.712 125.712 120.783 4.929
RESID 45 (L): HA 4.306 4.306 4.592 -0.286
RESID 45 (L): CA 55.100 55.100 53.855 1.245
RESID 45 (L): CB 43.067 43.067 46.018 -2.951
RESID 45 (L): H 8.193 8.193 8.412 -0.219
RESID 46 (Q): N 120.613 120.613 119.239 1.374
RESID 46 (Q): HA 4.665 4.665 4.690 -0.025
RESID 46 (Q): CA 54.000 54.000 53.566 0.434
RESID 46 (Q): CB 32.961 32.961 33.778 -0.817
RESID 46 (Q): H 8.425 8.425 8.967 -0.542
RESID 47 (C): N 122.193 122.193 120.813 1.380
RESID 47 (C): HA 4.803 4.803 4.901 -0.098
RESID 47 (C): CA 54.700 54.700 58.701 -4.001
RESID 47 (C): CB 38.000 38.000 28.100 9.900
RESID 47 (C): H 9.198 9.198 8.909 0.289
RESID 48 (I): N 129.093 129.093 125.271 3.822
RESID 48 (I): HA 4.300 4.300 4.721 -0.421
RESID 48 (I): CA 60.200 60.200 59.765 0.435
RESID 48 (I): CB 38.100 38.100 40.899 -2.799
RESID 48 (I): H 8.696 8.696 8.482 0.214
RESID 49 (C): N 126.279 126.279 124.199 2.080
RESID 49 (C): HA 5.267 5.267 4.446 0.821
RESID 49 (C): CA 51.387 51.387 59.046 -7.659
RESID 49 (C): CB 35.547 35.547 29.336 6.211
RESID 49 (C): H 8.555 8.555 8.944 -0.389
RESID 50 (D): N 122.491 122.491 118.760 3.731
RESID 50 (D): HA 5.463 5.463 4.895 0.568
RESID 50 (D): CA 52.100 52.100 53.651 -1.551
RESID 50 (D): CB 43.046 43.046 44.459 -1.413
RESID 50 (D): H 8.813 8.813 8.483 0.330
RESID 51 (Y): N 124.921 124.921 122.577 2.344
RESID 51 (Y): HA 4.200 4.200 4.816 -0.616
RESID 51 (Y): CA 59.100 59.100 57.117 1.983
RESID 51 (Y): CB 38.500 38.500 38.566 -0.066
RESID 51 (Y): H 9.633 9.633 7.959 1.674
RESID 52 (C): N 120.435 120.435 116.611 3.824
RESID 52 (C): HA 4.414 4.414 4.786 -0.372
RESID 52 (C): CA 54.800 54.800 57.575 -2.775
RESID 52 (C): CB 44.000 44.000 31.172 12.828
RESID 52 (C): H 9.550 9.550 7.713 1.837
RESID 53 (E): N 120.972 120.972 118.851 2.121
RESID 53 (E): HA 4.247 4.247 4.491 -0.244
RESID 53 (E): CA 55.300 55.300 55.751 -0.451
RESID 53 (E): CB 31.073 31.073 30.442 0.631
RESID 53 (E): H 8.335 8.335 8.126 0.209
N HA C CA CB H
RESID 4 (C): -2.142 0.382 ----- -3.718 15.008 0.012
RESID 5 (K): -0.482 1.048 ----- -1.458 0.897 0.125
RESID 6 (K): -0.886 0.125 ----- 1.107 0.753 1.073
RESID 7 (V): 3.050 -0.018 ----- 0.955 -0.249 0.251
RESID 8 (Y): 0.564 0.026 ----- -3.652 -4.218 1.095
RESID 9 (E): 7.606 0.055 ----- -0.911 -1.044 0.060
RESID 10 (N): 1.453 -0.466 ----- 0.895 -2.017 1.137
RESID 11 (Y): -0.239 -0.575 ----- 1.640 -1.399 -1.192
RESID 12 (P): ----- -0.158 ----- -0.949 -2.515 -----
RESID 13 (V): -1.584 0.097 ----- 0.202 -0.797 -0.366
RESID 14 (S): 1.639 -0.071 ----- -0.068 -1.511 0.281
RESID 15 (K): -1.091 -0.122 ----- 0.710 -0.843 -0.046
RESID 16 (C): -3.268 0.442 ----- -3.241 14.327 0.223
RESID 17 (Q): -2.121 0.181 ----- -1.552 -0.358 -0.131
RESID 18 (L): 1.001 -0.107 ----- 0.111 0.009 -0.466
RESID 19 (A): -1.036 0.137 ----- -1.748 -0.655 -0.413
RESID 20 (N): 1.096 0.121 ----- -1.113 0.967 0.330
RESID 21 (Q): 1.691 -0.496 ----- 0.005 0.120 -0.278
RESID 22 (C): -0.757 0.123 ----- -5.647 12.063 0.546
RESID 23 (N): 0.687 -0.668 ----- 0.213 0.556 -0.121
RESID 24 (Y): -2.514 -0.217 ----- -0.110 -0.307 0.285
RESID 25 (D): 2.206 0.368 ----- 0.359 -1.271 0.545
RESID 26 (C): -0.404 -0.152 ----- -1.337 10.022 0.952
RESID 27 (K): 0.795 -0.140 ----- 1.270 0.172 -0.854
RESID 28 (L): -1.294 -0.353 ----- -0.472 -0.934 0.543
RESID 29 (D): -2.586 -0.155 ----- -0.889 -1.320 0.426
RESID 30 (K): -5.102 0.214 ----- -3.659 -1.548 -1.127
RESID 31 (H): -2.906 0.241 ----- -0.351 -2.964 -1.050
RESID 32 (A): -0.499 0.054 ----- -1.203 -0.978 0.342
RESID 33 (R): -3.550 0.153 ----- -0.776 -0.313 -0.182
RESID 34 (S): -0.325 -0.163 ----- 0.118 -1.779 0.218
RESID 35 (G): 0.366 ----- ----- 0.790 ----- 0.039
RESID 36 (E): -3.731 -0.591 ----- 2.083 -0.363 -0.093
RESID 37 (C): 1.953 1.050 ----- -2.734 17.363 0.362
RESID 38 (F): -0.377 -0.133 ----- 0.336 -0.444 0.206
RESID 39 (Y): -0.571 -0.121 ----- 0.512 0.036 0.088
RESID 40 (K): 1.498 -0.182 ----- -0.127 -1.476 -0.232
RESID 41 (E): 1.248 0.001 ----- -0.982 -0.092 0.079
RESID 42 (K): -4.072 -0.372 ----- -0.247 -1.797 0.168
RESID 43 (R): -1.097 -0.195 ----- 0.018 -0.880 0.022
RESID 44 (N): -1.676 0.236 ----- -1.469 -0.048 0.095
RESID 45 (L): 4.929 -0.286 ----- 1.245 -2.951 -0.219
RESID 46 (Q): 1.374 -0.025 ----- 0.434 -0.817 -0.542
RESID 47 (C): 1.380 -0.098 ----- -4.001 9.900 0.289
RESID 48 (I): 3.822 -0.421 ----- 0.435 -2.799 0.214
RESID 49 (C): 2.080 0.821 ----- -7.659 6.211 -0.389
RESID 50 (D): 3.731 0.568 ----- -1.551 -1.413 0.330
RESID 51 (Y): 2.344 -0.616 ----- 1.983 -0.066 1.674
RESID 52 (C): 3.824 -0.372 ----- -2.775 12.828 1.837
RESID 53 (E): 2.121 -0.244 ----- -0.451 0.631 0.209
DATA CS_STAT_INFO N RMS: 2.475 ppm Count: 49 Average Difference: -0.166 +/- 2.495 ppm
DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 52 Average Difference: 0.017 +/- 0.380 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: 51 Average Difference: 0.761 +/- 1.919 ppm
DATA CS_STAT_INFO CB RMS: 5.222 ppm Count: 50 Average Difference: -1.222 +/- 5.128 ppm
DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 50 Average Difference: -0.134 +/- 0.603 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.432 -0.162
RESID 3 (K): CA 57.211 57.211 57.211 -0.000
RESID 3 (K): CB 32.322 32.322 33.657 -1.335
RESID 3 (K): H 8.214 8.214 8.750 -0.536
RESID 4 (C): N 116.570 116.570 115.052 1.518
RESID 4 (C): HA 4.694 4.694 4.567 0.127
RESID 4 (C): CA 56.772 56.772 59.768 -2.996
RESID 4 (C): CB 41.600 41.600 27.763 13.837
RESID 4 (C): H 8.430 8.430 7.850 0.580
RESID 5 (K): N 118.500 118.500 122.863 -4.363
RESID 5 (K): HA 5.502 5.502 4.487 1.015
RESID 5 (K): CA 54.566 54.566 56.427 -1.861
RESID 5 (K): CB 34.300 34.300 33.497 0.803
RESID 5 (K): H 7.965 7.965 8.091 -0.126
RESID 6 (K): N 121.002 121.002 122.759 -1.757
RESID 6 (K): HA 4.713 4.713 4.561 0.152
RESID 6 (K): CA 55.000 55.000 54.034 0.966
RESID 6 (K): CB 36.573 36.573 36.043 0.530
RESID 6 (K): H 8.980 8.980 7.756 1.224
RESID 7 (V): N 127.157 127.157 124.709 2.448
RESID 7 (V): HA 3.913 3.913 3.874 0.039
RESID 7 (V): CA 63.400 63.400 62.349 1.051
RESID 7 (V): CB 32.664 32.664 32.633 0.031
RESID 7 (V): H 8.756 8.756 8.571 0.185
RESID 8 (Y): N 129.707 129.707 129.499 0.208
RESID 8 (Y): HA 4.383 4.383 4.326 0.057
RESID 8 (Y): CA 55.150 55.150 58.608 -3.458
RESID 8 (Y): CB 35.621 35.621 39.656 -4.035
RESID 8 (Y): H 9.160 9.160 8.145 1.015
RESID 9 (E): N 130.601 130.601 123.039 7.562
RESID 9 (E): HA 4.120 4.120 4.066 0.054
RESID 9 (E): CA 57.898 57.898 58.838 -0.940
RESID 9 (E): CB 29.013 29.013 30.036 -1.023
RESID 9 (E): H 8.964 8.964 8.894 0.070
RESID 10 (N): N 115.766 115.766 113.480 2.286
RESID 10 (N): HA 4.365 4.365 4.792 -0.426
RESID 10 (N): CA 54.200 54.200 53.403 0.797
RESID 10 (N): CB 36.960 36.960 38.328 -1.368
RESID 10 (N): H 9.232 9.232 8.277 0.955
RESID 11 (Y): N 122.267 122.267 122.427 -0.160
RESID 11 (Y): HA 4.135 4.135 4.683 -0.548
RESID 11 (Y): CA 56.947 56.947 54.407 2.540
RESID 11 (Y): CB 39.105 39.105 39.690 -0.585
RESID 11 (Y): H 7.473 7.473 8.307 -0.834
RESID 12 (P): HA 4.432 4.432 4.558 -0.126
RESID 12 (P): CA 61.847 61.847 62.777 -0.930
RESID 12 (P): CB 30.250 30.250 32.372 -2.122
RESID 13 (V): N 123.595 123.595 125.336 -1.741
RESID 13 (V): HA 3.754 3.754 3.676 0.078
RESID 13 (V): CA 65.500 65.500 64.529 0.971
RESID 13 (V): CB 31.111 31.111 31.768 -0.657
RESID 13 (V): H 8.102 8.102 8.548 -0.446
RESID 14 (S): N 116.945 116.945 114.661 2.284
RESID 14 (S): HA 4.119 4.119 4.276 -0.157
RESID 14 (S): CA 61.050 61.050 61.416 -0.366
RESID 14 (S): CB 61.239 61.239 62.796 -1.557
RESID 14 (S): H 8.387 8.387 8.352 0.035
RESID 15 (K): N 121.073 121.073 121.423 -0.350
RESID 15 (K): HA 4.069 4.069 4.258 -0.189
RESID 15 (K): CA 59.300 59.300 57.767 1.533
RESID 15 (K): CB 31.235 31.235 31.770 -0.535
RESID 15 (K): H 7.821 7.821 7.703 0.118
RESID 16 (C): N 115.469 115.469 119.293 -3.824
RESID 16 (C): HA 4.736 4.736 4.267 0.469
RESID 16 (C): CA 57.800 57.800 61.154 -3.353
RESID 16 (C): CB 40.254 40.254 26.076 14.178
RESID 16 (C): H 7.844 7.844 7.608 0.236
RESID 17 (Q): N 115.128 115.128 117.225 -2.097
RESID 17 (Q): HA 4.213 4.213 4.049 0.164
RESID 17 (Q): CA 56.100 56.100 57.652 -1.552
RESID 17 (Q): CB 28.600 28.600 28.921 -0.321
RESID 17 (Q): H 7.381 7.381 7.801 -0.420
RESID 18 (L): N 120.972 120.972 119.885 1.087
RESID 18 (L): HA 4.506 4.506 4.624 -0.118
RESID 18 (L): CA 53.300 53.300 53.183 0.117
RESID 18 (L): CB 42.094 42.094 42.139 -0.045
RESID 18 (L): H 7.286 7.286 7.903 -0.617
RESID 19 (A): N 127.694 127.694 128.912 -1.218
RESID 19 (A): HA 4.115 4.115 3.981 0.134
RESID 19 (A): CA 53.600 53.600 55.437 -1.837
RESID 19 (A): CB 17.900 17.900 18.525 -0.625
RESID 19 (A): H 8.556 8.556 8.980 -0.424
RESID 20 (N): N 116.006 116.006 114.895 1.111
RESID 20 (N): HA 4.628 4.628 4.494 0.134
RESID 20 (N): CA 54.700 54.700 55.870 -1.171
RESID 20 (N): CB 38.993 38.993 38.001 0.992
RESID 20 (N): H 9.044 9.044 8.746 0.298
RESID 21 (Q): N 122.731 122.731 120.915 1.816
RESID 21 (Q): HA 3.831 3.831 4.318 -0.487
RESID 21 (Q): CA 59.200 59.200 59.134 0.066
RESID 21 (Q): CB 29.090 29.090 28.988 0.102
RESID 21 (Q): H 7.662 7.662 7.837 -0.175
RESID 22 (C): N 118.925 118.925 119.916 -0.991
RESID 22 (C): HA 4.263 4.263 4.129 0.134
RESID 22 (C): CA 58.100 58.100 63.793 -5.693
RESID 22 (C): CB 38.500 38.500 26.438 12.062
RESID 22 (C): H 8.475 8.475 7.965 0.510
RESID 23 (N): N 118.714 118.714 117.992 0.722
RESID 23 (N): HA 3.806 3.806 4.424 -0.618
RESID 23 (N): CA 57.400 57.400 57.132 0.269
RESID 23 (N): CB 39.031 39.031 38.496 0.534
RESID 23 (N): H 7.972 7.972 8.132 -0.160
RESID 24 (Y): N 117.828 117.828 120.067 -2.239
RESID 24 (Y): HA 3.914 3.914 4.118 -0.204
RESID 24 (Y): CA 61.200 61.200 61.434 -0.234
RESID 24 (Y): CB 38.083 38.083 38.379 -0.296
RESID 24 (Y): H 8.107 8.107 7.774 0.333
RESID 25 (D): N 119.620 119.620 117.051 2.569
RESID 25 (D): HA 4.629 4.629 4.318 0.311
RESID 25 (D): CA 57.400 57.400 56.779 0.621
RESID 25 (D): CB 40.300 40.300 41.850 -1.550
RESID 25 (D): H 9.064 9.064 8.363 0.701
RESID 26 (C): N 120.031 120.031 120.455 -0.424
RESID 26 (C): HA 4.105 4.105 4.185 -0.080
RESID 26 (C): CA 60.200 60.200 61.599 -1.399
RESID 26 (C): CB 36.600 36.600 26.510 10.090
RESID 26 (C): H 9.280 9.280 8.334 0.946
RESID 27 (K): N 119.838 119.838 118.967 0.871
RESID 27 (K): HA 4.104 4.104 4.229 -0.125
RESID 27 (K): CA 59.300 59.300 58.025 1.275
RESID 27 (K): CB 32.200 32.200 32.079 0.121
RESID 27 (K): H 7.646 7.646 8.464 -0.818
RESID 28 (L): N 119.791 119.791 121.198 -1.407
RESID 28 (L): HA 4.035 4.035 4.107 -0.072
RESID 28 (L): CA 57.200 57.200 57.465 -0.265
RESID 28 (L): CB 41.992 41.992 42.602 -0.610
RESID 28 (L): H 8.257 8.257 7.737 0.520
RESID 29 (D): N 116.737 116.737 117.312 -0.575
RESID 29 (D): HA 4.476 4.476 4.412 0.064
RESID 29 (D): CA 55.597 55.597 56.731 -1.134
RESID 29 (D): CB 40.300 40.300 41.700 -1.400
RESID 29 (D): H 8.977 8.977 8.395 0.582
RESID 30 (K): N 111.907 111.907 116.489 -4.582
RESID 30 (K): HA 4.481 4.481 4.301 0.180
RESID 30 (K): CA 52.979 52.979 56.040 -3.061
RESID 30 (K): CB 31.484 31.484 32.677 -1.193
RESID 30 (K): H 6.618 6.618 7.687 -1.069
RESID 31 (H): N 112.966 112.966 113.188 -0.222
RESID 31 (H): HA 4.542 4.542 4.304 0.238
RESID 31 (H): CA 55.900 55.900 56.877 -0.977
RESID 31 (H): CB 25.467 25.467 26.695 -1.228
RESID 31 (H): H 7.013 7.013 7.617 -0.604
RESID 32 (A): N 120.001 120.001 120.593 -0.592
RESID 32 (A): HA 4.055 4.055 3.805 0.250
RESID 32 (A): CA 50.400 50.400 51.276 -0.876
RESID 32 (A): CB 18.900 18.900 19.998 -1.098
RESID 32 (A): H 7.644 7.644 7.275 0.369
RESID 33 (R): N 116.588 116.588 120.462 -3.874
RESID 33 (R): HA 4.137 4.137 4.023 0.114
RESID 33 (R): CA 57.898 57.898 58.761 -0.863
RESID 33 (R): CB 30.387 30.387 30.728 -0.341
RESID 33 (R): H 8.254 8.254 8.339 -0.085
RESID 34 (S): N 109.178 109.178 109.432 -0.254
RESID 34 (S): HA 4.593 4.593 5.083 -0.490
RESID 34 (S): CA 57.500 57.500 57.171 0.329
RESID 34 (S): CB 64.825 64.825 67.103 -2.278
RESID 34 (S): H 7.989 7.989 7.665 0.324
RESID 35 (G): N 107.345 107.345 107.032 0.313
RESID 35 (G): CA 46.700 46.700 45.890 0.810
RESID 35 (G): H 8.633 8.633 8.457 0.176
RESID 36 (E): N 118.288 118.288 122.374 -4.086
RESID 36 (E): HA 4.292 4.292 4.810 -0.518
RESID 36 (E): CA 55.200 55.200 54.528 0.672
RESID 36 (E): CB 32.664 32.664 34.468 -1.804
RESID 36 (E): H 8.236 8.236 8.552 -0.316
RESID 37 (C): N 120.776 120.776 118.784 1.992
RESID 37 (C): HA 6.003 6.003 5.066 0.937
RESID 37 (C): CA 56.200 56.200 58.948 -2.748
RESID 37 (C): CB 45.700 45.700 28.514 17.186
RESID 37 (C): H 8.856 8.856 8.596 0.260
RESID 38 (F): N 121.520 121.520 121.848 -0.328
RESID 38 (F): HA 4.687 4.687 4.832 -0.145
RESID 38 (F): CA 56.500 56.500 55.640 0.860
RESID 38 (F): CB 43.013 43.013 43.373 -0.360
RESID 38 (F): H 9.082 9.082 9.197 -0.115
RESID 39 (Y): N 122.581 122.581 123.410 -0.829
RESID 39 (Y): HA 4.612 4.612 4.714 -0.102
RESID 39 (Y): CA 57.800 57.800 57.243 0.557
RESID 39 (Y): CB 38.100 38.100 38.130 -0.030
RESID 39 (Y): H 8.683 8.683 8.529 0.154
RESID 40 (K): N 126.022 126.022 125.087 0.935
RESID 40 (K): HA 4.319 4.319 4.618 -0.299
RESID 40 (K): CA 55.700 55.700 54.766 0.934
RESID 40 (K): CB 32.800 32.800 34.353 -1.553
RESID 40 (K): H 8.319 8.319 8.431 -0.112
RESID 41 (E): N 120.017 120.017 118.785 1.232
RESID 41 (E): HA 4.127 4.127 4.103 0.024
RESID 41 (E): CA 56.800 56.800 58.186 -1.386
RESID 41 (E): CB 29.063 29.063 29.931 -0.868
RESID 41 (E): H 8.657 8.657 8.624 0.033
RESID 42 (K): N 116.887 116.887 120.108 -3.221
RESID 42 (K): HA 3.792 3.792 4.176 -0.384
RESID 42 (K): CA 57.700 57.700 58.157 -0.458
RESID 42 (K): CB 30.800 30.800 32.601 -1.801
RESID 42 (K): H 8.468 8.468 8.419 0.049
RESID 43 (R): N 115.559 115.559 114.944 0.615
RESID 43 (R): HA 4.226 4.226 4.557 -0.331
RESID 43 (R): CA 56.000 56.000 55.879 0.121
RESID 43 (R): CB 29.800 29.800 31.887 -2.087
RESID 43 (R): H 8.165 8.165 7.881 0.284
RESID 44 (N): N 117.868 117.868 119.409 -1.541
RESID 44 (N): HA 4.881 4.881 4.620 0.261
RESID 44 (N): CA 52.400 52.400 54.058 -1.658
RESID 44 (N): CB 39.200 39.200 39.266 -0.066
RESID 44 (N): H 7.983 7.983 7.898 0.085
RESID 45 (L): N 125.712 125.712 121.561 4.151
RESID 45 (L): HA 4.306 4.306 4.613 -0.307
RESID 45 (L): CA 55.100 55.100 53.696 1.404
RESID 45 (L): CB 43.067 43.067 45.745 -2.678
RESID 45 (L): H 8.193 8.193 8.357 -0.164
RESID 46 (Q): N 120.613 120.613 119.488 1.125
RESID 46 (Q): HA 4.665 4.665 4.675 -0.010
RESID 46 (Q): CA 54.000 54.000 54.156 -0.156
RESID 46 (Q): CB 32.961 32.961 34.047 -1.086
RESID 46 (Q): H 8.425 8.425 8.721 -0.296
RESID 47 (C): N 122.193 122.193 121.136 1.057
RESID 47 (C): HA 4.803 4.803 4.857 -0.054
RESID 47 (C): CA 54.700 54.700 58.629 -3.929
RESID 47 (C): CB 38.000 38.000 27.856 10.144
RESID 47 (C): H 9.198 9.198 8.936 0.262
RESID 48 (I): N 129.093 129.093 125.647 3.446
RESID 48 (I): HA 4.300 4.300 4.672 -0.372
RESID 48 (I): CA 60.200 60.200 59.711 0.489
RESID 48 (I): CB 38.100 38.100 40.496 -2.396
RESID 48 (I): H 8.696 8.696 8.956 -0.260
RESID 49 (C): N 126.279 126.279 123.980 2.299
RESID 49 (C): HA 5.267 5.267 4.497 0.770
RESID 49 (C): CA 51.387 51.387 58.727 -7.340
RESID 49 (C): CB 35.547 35.547 29.668 5.879
RESID 49 (C): H 8.555 8.555 8.966 -0.411
RESID 50 (D): N 122.491 122.491 118.895 3.596
RESID 50 (D): HA 5.463 5.463 4.917 0.546
RESID 50 (D): CA 52.100 52.100 53.948 -1.848
RESID 50 (D): CB 43.046 43.046 44.585 -1.539
RESID 50 (D): H 8.813 8.813 8.526 0.287
RESID 51 (Y): N 124.921 124.921 123.769 1.152
RESID 51 (Y): HA 4.200 4.200 4.774 -0.574
RESID 51 (Y): CA 59.100 59.100 57.038 2.062
RESID 51 (Y): CB 38.500 38.500 38.140 0.360
RESID 51 (Y): H 9.633 9.633 7.927 1.706
RESID 52 (C): N 120.435 120.435 116.355 4.080
RESID 52 (C): HA 4.414 4.414 4.833 -0.419
RESID 52 (C): CA 54.800 54.800 57.723 -2.923
RESID 52 (C): CB 44.000 44.000 30.466 13.534
RESID 52 (C): H 9.550 9.550 8.455 1.095
RESID 53 (E): N 120.972 120.972 118.681 2.291
RESID 53 (E): HA 4.247 4.247 4.508 -0.261
RESID 53 (E): CA 55.300 55.300 55.841 -0.541
RESID 53 (E): CB 31.073 31.073 30.603 0.470
RESID 53 (E): H 8.335 8.335 8.300 0.035
N HA C CA CB H
RESID 4 (C): 1.518 0.127 ----- -2.996 13.837 0.580
RESID 5 (K): -4.363 1.015 ----- -1.861 0.803 -0.126
RESID 6 (K): -1.757 0.152 ----- 0.966 0.530 1.224
RESID 7 (V): 2.448 0.039 ----- 1.051 0.031 0.185
RESID 8 (Y): 0.208 0.057 ----- -3.458 -4.035 1.015
RESID 9 (E): 7.562 0.054 ----- -0.940 -1.023 0.070
RESID 10 (N): 2.286 -0.426 ----- 0.797 -1.368 0.955
RESID 11 (Y): -0.160 -0.548 ----- 2.540 -0.585 -0.834
RESID 12 (P): ----- -0.126 ----- -0.930 -2.122 -----
RESID 13 (V): -1.741 0.078 ----- 0.971 -0.657 -0.446
RESID 14 (S): 2.284 -0.157 ----- -0.366 -1.557 0.035
RESID 15 (K): -0.350 -0.189 ----- 1.533 -0.535 0.118
RESID 16 (C): -3.824 0.469 ----- -3.353 14.178 0.236
RESID 17 (Q): -2.097 0.164 ----- -1.552 -0.321 -0.420
RESID 18 (L): 1.087 -0.118 ----- 0.117 -0.045 -0.617
RESID 19 (A): -1.218 0.134 ----- -1.837 -0.625 -0.424
RESID 20 (N): 1.111 0.134 ----- -1.171 0.992 0.298
RESID 21 (Q): 1.816 -0.487 ----- 0.066 0.102 -0.175
RESID 22 (C): -0.991 0.134 ----- -5.693 12.062 0.510
RESID 23 (N): 0.722 -0.618 ----- 0.269 0.534 -0.160
RESID 24 (Y): -2.239 -0.204 ----- -0.234 -0.296 0.333
RESID 25 (D): 2.569 0.311 ----- 0.621 -1.550 0.701
RESID 26 (C): -0.424 -0.080 ----- -1.399 10.090 0.946
RESID 27 (K): 0.871 -0.125 ----- 1.275 0.121 -0.818
RESID 28 (L): -1.407 -0.072 ----- -0.265 -0.610 0.520
RESID 29 (D): -0.575 0.064 ----- -1.134 -1.400 0.582
RESID 30 (K): -4.582 0.180 ----- -3.061 -1.193 -1.069
RESID 31 (H): -0.222 0.238 ----- -0.977 -1.228 -0.604
RESID 32 (A): -0.592 0.250 ----- -0.876 -1.098 0.369
RESID 33 (R): -3.874 0.114 ----- -0.863 -0.341 -0.085
RESID 34 (S): -0.254 -0.490 ----- 0.329 -2.278 0.324
RESID 35 (G): 0.313 ----- ----- 0.810 ----- 0.176
RESID 36 (E): -4.086 -0.518 ----- 0.672 -1.804 -0.316
RESID 37 (C): 1.992 0.937 ----- -2.748 17.186 0.260
RESID 38 (F): -0.328 -0.145 ----- 0.860 -0.360 -0.115
RESID 39 (Y): -0.829 -0.102 ----- 0.557 -0.030 0.154
RESID 40 (K): 0.935 -0.299 ----- 0.934 -1.553 -0.112
RESID 41 (E): 1.232 0.024 ----- -1.386 -0.868 0.033
RESID 42 (K): -3.221 -0.384 ----- -0.458 -1.801 0.049
RESID 43 (R): 0.615 -0.331 ----- 0.121 -2.087 0.284
RESID 44 (N): -1.541 0.261 ----- -1.658 -0.066 0.085
RESID 45 (L): 4.151 -0.307 ----- 1.404 -2.678 -0.164
RESID 46 (Q): 1.125 -0.010 ----- -0.156 -1.086 -0.296
RESID 47 (C): 1.057 -0.054 ----- -3.929 10.144 0.262
RESID 48 (I): 3.446 -0.372 ----- 0.489 -2.396 -0.260
RESID 49 (C): 2.299 0.770 ----- -7.340 5.879 -0.411
RESID 50 (D): 3.596 0.546 ----- -1.848 -1.539 0.287
RESID 51 (Y): 1.152 -0.574 ----- 2.062 0.360 1.706
RESID 52 (C): 4.080 -0.419 ----- -2.923 13.534 1.095
RESID 53 (E): 2.291 -0.261 ----- -0.541 0.470 0.035
DATA CS_STAT_INFO N RMS: 2.434 ppm Count: 49 Average Difference: -0.247 +/- 2.447 ppm
DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 52 Average Difference: 0.018 +/- 0.366 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: 2.031 ppm Count: 51 Average Difference: 0.736 +/- 1.912 ppm
DATA CS_STAT_INFO CB RMS: 5.163 ppm Count: 50 Average Difference: -1.208 +/- 5.070 ppm
DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 50 Average Difference: -0.109 +/- 0.555 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.084 0.186
RESID 3 (K): CA 57.211 57.211 56.478 0.733
RESID 3 (K): CB 32.322 32.322 32.114 0.208
RESID 3 (K): H 8.214 8.214 8.219 -0.005
RESID 4 (C): N 116.570 116.570 121.734 -5.164
RESID 4 (C): HA 4.694 4.694 4.295 0.399
RESID 4 (C): CA 56.772 56.772 59.585 -2.813
RESID 4 (C): CB 41.600 41.600 27.290 14.310
RESID 4 (C): H 8.430 8.430 8.591 -0.161
RESID 5 (K): N 118.500 118.500 119.267 -0.767
RESID 5 (K): HA 5.502 5.502 4.475 1.027
RESID 5 (K): CA 54.566 54.566 56.154 -1.588
RESID 5 (K): CB 34.300 34.300 33.463 0.837
RESID 5 (K): H 7.965 7.965 7.760 0.205
RESID 6 (K): N 121.002 121.002 122.505 -1.503
RESID 6 (K): HA 4.713 4.713 4.646 0.067
RESID 6 (K): CA 55.000 55.000 55.298 -0.298
RESID 6 (K): CB 36.573 36.573 35.852 0.721
RESID 6 (K): H 8.980 8.980 8.065 0.915
RESID 7 (V): N 127.157 127.157 123.975 3.182
RESID 7 (V): HA 3.913 3.913 3.994 -0.081
RESID 7 (V): CA 63.400 63.400 62.628 0.772
RESID 7 (V): CB 32.664 32.664 32.863 -0.199
RESID 7 (V): H 8.756 8.756 8.482 0.274
RESID 8 (Y): N 129.707 129.707 129.061 0.646
RESID 8 (Y): HA 4.383 4.383 4.385 -0.002
RESID 8 (Y): CA 55.150 55.150 58.800 -3.650
RESID 8 (Y): CB 35.621 35.621 39.624 -4.003
RESID 8 (Y): H 9.160 9.160 8.218 0.942
RESID 9 (E): N 130.601 130.601 122.972 7.629
RESID 9 (E): HA 4.120 4.120 4.083 0.037
RESID 9 (E): CA 57.898 57.898 58.911 -1.013
RESID 9 (E): CB 29.013 29.013 30.052 -1.038
RESID 9 (E): H 8.964 8.964 8.917 0.047
RESID 10 (N): N 115.766 115.766 113.678 2.088
RESID 10 (N): HA 4.365 4.365 4.810 -0.445
RESID 10 (N): CA 54.200 54.200 53.398 0.802
RESID 10 (N): CB 36.960 36.960 38.793 -1.833
RESID 10 (N): H 9.232 9.232 8.253 0.979
RESID 11 (Y): N 122.267 122.267 121.948 0.319
RESID 11 (Y): HA 4.135 4.135 4.770 -0.635
RESID 11 (Y): CA 56.947 56.947 54.766 2.181
RESID 11 (Y): CB 39.105 39.105 39.646 -0.541
RESID 11 (Y): H 7.473 7.473 8.289 -0.816
RESID 12 (P): HA 4.432 4.432 4.576 -0.144
RESID 12 (P): CA 61.847 61.847 62.781 -0.934
RESID 12 (P): CB 30.250 30.250 32.676 -2.426
RESID 13 (V): N 123.595 123.595 125.449 -1.854
RESID 13 (V): HA 3.754 3.754 3.687 0.067
RESID 13 (V): CA 65.500 65.500 65.350 0.150
RESID 13 (V): CB 31.111 31.111 31.812 -0.701
RESID 13 (V): H 8.102 8.102 8.596 -0.494
RESID 14 (S): N 116.945 116.945 115.651 1.294
RESID 14 (S): HA 4.119 4.119 4.242 -0.123
RESID 14 (S): CA 61.050 61.050 61.703 -0.653
RESID 14 (S): CB 61.239 61.239 62.839 -1.600
RESID 14 (S): H 8.387 8.387 8.323 0.064
RESID 15 (K): N 121.073 121.073 121.799 -0.726
RESID 15 (K): HA 4.069 4.069 4.147 -0.078
RESID 15 (K): CA 59.300 59.300 58.628 0.672
RESID 15 (K): CB 31.235 31.235 32.141 -0.906
RESID 15 (K): H 7.821 7.821 8.330 -0.509
RESID 16 (C): N 115.469 115.469 118.842 -3.373
RESID 16 (C): HA 4.736 4.736 4.258 0.478
RESID 16 (C): CA 57.800 57.800 60.853 -3.053
RESID 16 (C): CB 40.254 40.254 25.925 14.329
RESID 16 (C): H 7.844 7.844 7.725 0.119
RESID 17 (Q): N 115.128 115.128 117.244 -2.116
RESID 17 (Q): HA 4.213 4.213 3.991 0.222
RESID 17 (Q): CA 56.100 56.100 57.470 -1.370
RESID 17 (Q): CB 28.600 28.600 28.897 -0.297
RESID 17 (Q): H 7.381 7.381 7.493 -0.112
RESID 18 (L): N 120.972 120.972 119.735 1.237
RESID 18 (L): HA 4.506 4.506 4.536 -0.030
RESID 18 (L): CA 53.300 53.300 53.445 -0.145
RESID 18 (L): CB 42.094 42.094 42.231 -0.137
RESID 18 (L): H 7.286 7.286 7.554 -0.268
RESID 19 (A): N 127.694 127.694 128.860 -1.166
RESID 19 (A): HA 4.115 4.115 3.989 0.126
RESID 19 (A): CA 53.600 53.600 55.528 -1.928
RESID 19 (A): CB 17.900 17.900 18.458 -0.558
RESID 19 (A): H 8.556 8.556 8.954 -0.398
RESID 20 (N): N 116.006 116.006 115.215 0.791
RESID 20 (N): HA 4.628 4.628 4.380 0.247
RESID 20 (N): CA 54.700 54.700 56.426 -1.726
RESID 20 (N): CB 38.993 38.993 37.749 1.244
RESID 20 (N): H 9.044 9.044 8.758 0.286
RESID 21 (Q): N 122.731 122.731 120.523 2.208
RESID 21 (Q): HA 3.831 3.831 4.260 -0.429
RESID 21 (Q): CA 59.200 59.200 59.241 -0.041
RESID 21 (Q): CB 29.090 29.090 28.704 0.386
RESID 21 (Q): H 7.662 7.662 7.408 0.254
RESID 22 (C): N 118.925 118.925 120.018 -1.093
RESID 22 (C): HA 4.263 4.263 4.103 0.160
RESID 22 (C): CA 58.100 58.100 63.682 -5.582
RESID 22 (C): CB 38.500 38.500 26.356 12.144
RESID 22 (C): H 8.475 8.475 7.829 0.646
RESID 23 (N): N 118.714 118.714 118.120 0.594
RESID 23 (N): HA 3.806 3.806 4.501 -0.695
RESID 23 (N): CA 57.400 57.400 57.038 0.362
RESID 23 (N): CB 39.031 39.031 38.564 0.467
RESID 23 (N): H 7.972 7.972 8.222 -0.250
RESID 24 (Y): N 117.828 117.828 120.030 -2.202
RESID 24 (Y): HA 3.914 3.914 4.125 -0.211
RESID 24 (Y): CA 61.200 61.200 61.465 -0.265
RESID 24 (Y): CB 38.083 38.083 38.444 -0.361
RESID 24 (Y): H 8.107 8.107 7.883 0.224
RESID 25 (D): N 119.620 119.620 117.242 2.378
RESID 25 (D): HA 4.629 4.629 4.403 0.226
RESID 25 (D): CA 57.400 57.400 56.772 0.629
RESID 25 (D): CB 40.300 40.300 41.972 -1.672
RESID 25 (D): H 9.064 9.064 8.387 0.677
RESID 26 (C): N 120.031 120.031 120.395 -0.364
RESID 26 (C): HA 4.105 4.105 4.224 -0.119
RESID 26 (C): CA 60.200 60.200 61.660 -1.460
RESID 26 (C): CB 36.600 36.600 26.521 10.079
RESID 26 (C): H 9.280 9.280 8.407 0.873
RESID 27 (K): N 119.838 119.838 118.980 0.858
RESID 27 (K): HA 4.104 4.104 4.215 -0.111
RESID 27 (K): CA 59.300 59.300 58.030 1.270
RESID 27 (K): CB 32.200 32.200 32.047 0.153
RESID 27 (K): H 7.646 7.646 8.399 -0.753
RESID 28 (L): N 119.791 119.791 121.245 -1.454
RESID 28 (L): HA 4.035 4.035 4.375 -0.340
RESID 28 (L): CA 57.200 57.200 57.608 -0.408
RESID 28 (L): CB 41.992 41.992 42.780 -0.788
RESID 28 (L): H 8.257 8.257 7.895 0.362
RESID 29 (D): N 116.737 116.737 119.619 -2.882
RESID 29 (D): HA 4.476 4.476 4.665 -0.189
RESID 29 (D): CA 55.597 55.597 56.252 -0.655
RESID 29 (D): CB 40.300 40.300 41.434 -1.134
RESID 29 (D): H 8.977 8.977 8.562 0.415
RESID 30 (K): N 111.907 111.907 116.520 -4.613
RESID 30 (K): HA 4.481 4.481 4.329 0.152
RESID 30 (K): CA 52.979 52.979 56.321 -3.342
RESID 30 (K): CB 31.484 31.484 33.132 -1.648
RESID 30 (K): H 6.618 6.618 7.803 -1.185
RESID 31 (H): N 112.966 112.966 116.021 -3.055
RESID 31 (H): HA 4.542 4.542 4.287 0.255
RESID 31 (H): CA 55.900 55.900 56.670 -0.770
RESID 31 (H): CB 25.467 25.467 28.402 -2.935
RESID 31 (H): H 7.013 7.013 7.951 -0.938
RESID 32 (A): N 120.001 120.001 120.111 -0.110
RESID 32 (A): HA 4.055 4.055 3.954 0.101
RESID 32 (A): CA 50.400 50.400 51.973 -1.573
RESID 32 (A): CB 18.900 18.900 19.555 -0.655
RESID 32 (A): H 7.644 7.644 7.321 0.323
RESID 33 (R): N 116.588 116.588 120.355 -3.767
RESID 33 (R): HA 4.137 4.137 3.970 0.167
RESID 33 (R): CA 57.898 57.898 59.001 -1.103
RESID 33 (R): CB 30.387 30.387 30.702 -0.315
RESID 33 (R): H 8.254 8.254 8.393 -0.139
RESID 34 (S): N 109.178 109.178 108.806 0.372
RESID 34 (S): HA 4.593 4.593 4.664 -0.071
RESID 34 (S): CA 57.500 57.500 57.429 0.071
RESID 34 (S): CB 64.825 64.825 66.592 -1.767
RESID 34 (S): H 7.989 7.989 7.506 0.483
RESID 35 (G): N 107.345 107.345 106.678 0.667
RESID 35 (G): CA 46.700 46.700 45.838 0.862
RESID 35 (G): H 8.633 8.633 8.835 -0.202
RESID 36 (E): N 118.288 118.288 121.431 -3.143
RESID 36 (E): HA 4.292 4.292 4.722 -0.430
RESID 36 (E): CA 55.200 55.200 54.075 1.125
RESID 36 (E): CB 32.664 32.664 34.677 -2.013
RESID 36 (E): H 8.236 8.236 8.363 -0.127
RESID 37 (C): N 120.776 120.776 118.499 2.277
RESID 37 (C): HA 6.003 6.003 4.885 1.118
RESID 37 (C): CA 56.200 56.200 58.242 -2.042
RESID 37 (C): CB 45.700 45.700 28.541 17.159
RESID 37 (C): H 8.856 8.856 8.440 0.416
RESID 38 (F): N 121.520 121.520 121.206 0.314
RESID 38 (F): HA 4.687 4.687 4.854 -0.167
RESID 38 (F): CA 56.500 56.500 55.012 1.488
RESID 38 (F): CB 43.013 43.013 41.971 1.042
RESID 38 (F): H 9.082 9.082 8.982 0.100
RESID 39 (Y): N 122.581 122.581 121.366 1.215
RESID 39 (Y): HA 4.612 4.612 4.661 -0.049
RESID 39 (Y): CA 57.800 57.800 57.403 0.397
RESID 39 (Y): CB 38.100 38.100 37.599 0.501
RESID 39 (Y): H 8.683 8.683 8.775 -0.092
RESID 40 (K): N 126.022 126.022 125.375 0.647
RESID 40 (K): HA 4.319 4.319 4.631 -0.312
RESID 40 (K): CA 55.700 55.700 55.011 0.689
RESID 40 (K): CB 32.800 32.800 34.045 -1.246
RESID 40 (K): H 8.319 8.319 8.355 -0.036
RESID 41 (E): N 120.017 120.017 118.107 1.910
RESID 41 (E): HA 4.127 4.127 4.058 0.069
RESID 41 (E): CA 56.800 56.800 57.883 -1.083
RESID 41 (E): CB 29.063 29.063 29.345 -0.282
RESID 41 (E): H 8.657 8.657 8.520 0.137
RESID 42 (K): N 116.887 116.887 121.347 -4.460
RESID 42 (K): HA 3.792 3.792 4.153 -0.361
RESID 42 (K): CA 57.700 57.700 58.328 -0.628
RESID 42 (K): CB 30.800 30.800 32.438 -1.638
RESID 42 (K): H 8.468 8.468 8.474 -0.006
RESID 43 (R): N 115.559 115.559 115.387 0.172
RESID 43 (R): HA 4.226 4.226 4.456 -0.230
RESID 43 (R): CA 56.000 56.000 55.693 0.307
RESID 43 (R): CB 29.800 29.800 31.332 -1.532
RESID 43 (R): H 8.165 8.165 8.313 -0.148
RESID 44 (N): N 117.868 117.868 118.684 -0.816
RESID 44 (N): HA 4.881 4.881 4.649 0.232
RESID 44 (N): CA 52.400 52.400 53.890 -1.490
RESID 44 (N): CB 39.200 39.200 39.182 0.018
RESID 44 (N): H 7.983 7.983 8.176 -0.193
RESID 45 (L): N 125.712 125.712 121.623 4.089
RESID 45 (L): HA 4.306 4.306 4.631 -0.325
RESID 45 (L): CA 55.100 55.100 53.679 1.421
RESID 45 (L): CB 43.067 43.067 45.607 -2.540
RESID 45 (L): H 8.193 8.193 8.368 -0.175
RESID 46 (Q): N 120.613 120.613 119.582 1.031
RESID 46 (Q): HA 4.665 4.665 4.661 0.004
RESID 46 (Q): CA 54.000 54.000 54.430 -0.430
RESID 46 (Q): CB 32.961 32.961 34.115 -1.155
RESID 46 (Q): H 8.425 8.425 8.217 0.208
RESID 47 (C): N 122.193 122.193 121.455 0.738
RESID 47 (C): HA 4.803 4.803 4.874 -0.071
RESID 47 (C): CA 54.700 54.700 58.514 -3.814
RESID 47 (C): CB 38.000 38.000 27.592 10.408
RESID 47 (C): H 9.198 9.198 8.947 0.251
RESID 48 (I): N 129.093 129.093 125.502 3.591
RESID 48 (I): HA 4.300 4.300 4.710 -0.410
RESID 48 (I): CA 60.200 60.200 59.924 0.276
RESID 48 (I): CB 38.100 38.100 40.707 -2.607
RESID 48 (I): H 8.696 8.696 8.317 0.379
RESID 49 (C): N 126.279 126.279 124.449 1.830
RESID 49 (C): HA 5.267 5.267 4.432 0.835
RESID 49 (C): CA 51.387 51.387 58.997 -7.610
RESID 49 (C): CB 35.547 35.547 29.277 6.270
RESID 49 (C): H 8.555 8.555 8.932 -0.377
RESID 50 (D): N 122.491 122.491 119.504 2.987
RESID 50 (D): HA 5.463 5.463 4.872 0.591
RESID 50 (D): CA 52.100 52.100 53.515 -1.415
RESID 50 (D): CB 43.046 43.046 44.498 -1.452
RESID 50 (D): H 8.813 8.813 8.349 0.464
RESID 51 (Y): N 124.921 124.921 120.746 4.175
RESID 51 (Y): HA 4.200 4.200 4.806 -0.606
RESID 51 (Y): CA 59.100 59.100 57.121 1.979
RESID 51 (Y): CB 38.500 38.500 39.083 -0.583
RESID 51 (Y): H 9.633 9.633 8.484 1.149
RESID 52 (C): N 120.435 120.435 118.157 2.278
RESID 52 (C): HA 4.414 4.414 4.787 -0.373
RESID 52 (C): CA 54.800 54.800 58.326 -3.526
RESID 52 (C): CB 44.000 44.000 30.234 13.766
RESID 52 (C): H 9.550 9.550 8.188 1.362
RESID 53 (E): N 120.972 120.972 120.549 0.423
RESID 53 (E): HA 4.247 4.247 4.560 -0.313
RESID 53 (E): CA 55.300 55.300 55.740 -0.440
RESID 53 (E): CB 31.073 31.073 31.460 -0.387
RESID 53 (E): H 8.335 8.335 8.371 -0.036
N HA C CA CB H
RESID 4 (C): -5.164 0.399 ----- -2.813 14.310 -0.161
RESID 5 (K): -0.767 1.027 ----- -1.588 0.837 0.205
RESID 6 (K): -1.503 0.067 ----- -0.298 0.721 0.915
RESID 7 (V): 3.182 -0.081 ----- 0.772 -0.199 0.274
RESID 8 (Y): 0.646 -0.002 ----- -3.650 -4.003 0.942
RESID 9 (E): 7.629 0.037 ----- -1.013 -1.038 0.047
RESID 10 (N): 2.088 -0.445 ----- 0.802 -1.833 0.979
RESID 11 (Y): 0.319 -0.635 ----- 2.181 -0.541 -0.816
RESID 12 (P): ----- -0.144 ----- -0.934 -2.426 -----
RESID 13 (V): -1.854 0.067 ----- 0.150 -0.701 -0.494
RESID 14 (S): 1.294 -0.123 ----- -0.653 -1.600 0.064
RESID 15 (K): -0.726 -0.078 ----- 0.672 -0.906 -0.509
RESID 16 (C): -3.373 0.478 ----- -3.053 14.329 0.119
RESID 17 (Q): -2.116 0.222 ----- -1.370 -0.297 -0.112
RESID 18 (L): 1.237 -0.030 ----- -0.145 -0.137 -0.268
RESID 19 (A): -1.166 0.126 ----- -1.928 -0.558 -0.398
RESID 20 (N): 0.791 0.247 ----- -1.726 1.244 0.286
RESID 21 (Q): 2.208 -0.429 ----- -0.041 0.386 0.254
RESID 22 (C): -1.093 0.160 ----- -5.582 12.144 0.646
RESID 23 (N): 0.594 -0.695 ----- 0.362 0.467 -0.250
RESID 24 (Y): -2.202 -0.211 ----- -0.265 -0.361 0.224
RESID 25 (D): 2.378 0.226 ----- 0.629 -1.672 0.677
RESID 26 (C): -0.364 -0.119 ----- -1.460 10.079 0.873
RESID 27 (K): 0.858 -0.111 ----- 1.270 0.153 -0.753
RESID 28 (L): -1.454 -0.340 ----- -0.408 -0.788 0.362
RESID 29 (D): -2.882 -0.189 ----- -0.655 -1.134 0.415
RESID 30 (K): -4.613 0.152 ----- -3.342 -1.648 -1.185
RESID 31 (H): -3.055 0.255 ----- -0.770 -2.935 -0.938
RESID 32 (A): -0.110 0.101 ----- -1.573 -0.655 0.323
RESID 33 (R): -3.767 0.167 ----- -1.103 -0.315 -0.139
RESID 34 (S): 0.372 -0.071 ----- 0.071 -1.767 0.483
RESID 35 (G): 0.667 ----- ----- 0.862 ----- -0.202
RESID 36 (E): -3.143 -0.430 ----- 1.125 -2.013 -0.127
RESID 37 (C): 2.277 1.118 ----- -2.042 17.159 0.416
RESID 38 (F): 0.314 -0.167 ----- 1.488 1.042 0.100
RESID 39 (Y): 1.215 -0.049 ----- 0.397 0.501 -0.092
RESID 40 (K): 0.647 -0.312 ----- 0.689 -1.246 -0.036
RESID 41 (E): 1.910 0.069 ----- -1.083 -0.282 0.137
RESID 42 (K): -4.460 -0.361 ----- -0.628 -1.638 -0.006
RESID 43 (R): 0.172 -0.230 ----- 0.307 -1.532 -0.148
RESID 44 (N): -0.816 0.232 ----- -1.490 0.018 -0.193
RESID 45 (L): 4.089 -0.325 ----- 1.421 -2.540 -0.175
RESID 46 (Q): 1.031 0.004 ----- -0.430 -1.155 0.208
RESID 47 (C): 0.738 -0.071 ----- -3.814 10.408 0.251
RESID 48 (I): 3.591 -0.410 ----- 0.276 -2.607 0.379
RESID 49 (C): 1.830 0.835 ----- -7.610 6.270 -0.377
RESID 50 (D): 2.987 0.591 ----- -1.415 -1.452 0.464
RESID 51 (Y): 4.175 -0.606 ----- 1.979 -0.583 1.149
RESID 52 (C): 2.278 -0.373 ----- -3.526 13.766 1.362
RESID 53 (E): 0.423 -0.313 ----- -0.440 -0.387 -0.036
DATA CS_STAT_INFO N RMS: 2.511 ppm Count: 49 Average Difference: -0.149 +/- 2.532 ppm
DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 52 Average Difference: 0.003 +/- 0.383 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: 2.024 ppm Count: 51 Average Difference: 0.797 +/- 1.878 ppm
DATA CS_STAT_INFO CB RMS: 5.242 ppm Count: 50 Average Difference: -1.262 +/- 5.140 ppm
DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 50 Average Difference: -0.103 +/- 0.521 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.159 0.111
RESID 3 (K): CA 57.211 57.211 57.420 -0.209
RESID 3 (K): CB 32.322 32.322 32.479 -0.157
RESID 3 (K): H 8.214 8.214 8.136 0.078
RESID 4 (C): N 116.570 116.570 118.948 -2.378
RESID 4 (C): HA 4.694 4.694 4.319 0.375
RESID 4 (C): CA 56.772 56.772 60.510 -3.738
RESID 4 (C): CB 41.600 41.600 27.348 14.252
RESID 4 (C): H 8.430 8.430 8.442 -0.012
RESID 5 (K): N 118.500 118.500 120.192 -1.692
RESID 5 (K): HA 5.502 5.502 4.490 1.012
RESID 5 (K): CA 54.566 54.566 56.333 -1.767
RESID 5 (K): CB 34.300 34.300 33.507 0.793
RESID 5 (K): H 7.965 7.965 7.926 0.039
RESID 6 (K): N 121.002 121.002 123.036 -2.034
RESID 6 (K): HA 4.713 4.713 4.527 0.186
RESID 6 (K): CA 55.000 55.000 53.782 1.218
RESID 6 (K): CB 36.573 36.573 35.558 1.015
RESID 6 (K): H 8.980 8.980 7.793 1.187
RESID 7 (V): N 127.157 127.157 124.667 2.490
RESID 7 (V): HA 3.913 3.913 3.924 -0.011
RESID 7 (V): CA 63.400 63.400 61.654 1.746
RESID 7 (V): CB 32.664 32.664 32.466 0.198
RESID 7 (V): H 8.756 8.756 8.502 0.254
RESID 8 (Y): N 129.707 129.707 130.082 -0.375
RESID 8 (Y): HA 4.383 4.383 4.344 0.039
RESID 8 (Y): CA 55.150 55.150 58.759 -3.609
RESID 8 (Y): CB 35.621 35.621 39.898 -4.277
RESID 8 (Y): H 9.160 9.160 8.138 1.022
RESID 9 (E): N 130.601 130.601 123.039 7.562
RESID 9 (E): HA 4.120 4.120 4.070 0.050
RESID 9 (E): CA 57.898 57.898 58.911 -1.013
RESID 9 (E): CB 29.013 29.013 30.044 -1.031
RESID 9 (E): H 8.964 8.964 8.893 0.071
RESID 10 (N): N 115.766 115.766 113.335 2.431
RESID 10 (N): HA 4.365 4.365 4.791 -0.426
RESID 10 (N): CA 54.200 54.200 53.408 0.792
RESID 10 (N): CB 36.960 36.960 38.431 -1.471
RESID 10 (N): H 9.232 9.232 8.282 0.950
RESID 11 (Y): N 122.267 122.267 121.953 0.314
RESID 11 (Y): HA 4.135 4.135 4.763 -0.628
RESID 11 (Y): CA 56.947 56.947 54.835 2.112
RESID 11 (Y): CB 39.105 39.105 39.713 -0.608
RESID 11 (Y): H 7.473 7.473 8.261 -0.788
RESID 12 (P): HA 4.432 4.432 4.576 -0.144
RESID 12 (P): CA 61.847 61.847 62.745 -0.898
RESID 12 (P): CB 30.250 30.250 32.710 -2.460
RESID 13 (V): N 123.595 123.595 124.783 -1.188
RESID 13 (V): HA 3.754 3.754 3.700 0.054
RESID 13 (V): CA 65.500 65.500 65.361 0.139
RESID 13 (V): CB 31.111 31.111 31.890 -0.778
RESID 13 (V): H 8.102 8.102 8.568 -0.466
RESID 14 (S): N 116.945 116.945 115.592 1.353
RESID 14 (S): HA 4.119 4.119 4.296 -0.177
RESID 14 (S): CA 61.050 61.050 61.352 -0.302
RESID 14 (S): CB 61.239 61.239 62.791 -1.552
RESID 14 (S): H 8.387 8.387 8.222 0.165
RESID 15 (K): N 121.073 121.073 121.968 -0.895
RESID 15 (K): HA 4.069 4.069 4.121 -0.052
RESID 15 (K): CA 59.300 59.300 58.776 0.524
RESID 15 (K): CB 31.235 31.235 32.061 -0.826
RESID 15 (K): H 7.821 7.821 8.380 -0.559
RESID 16 (C): N 115.469 115.469 118.652 -3.183
RESID 16 (C): HA 4.736 4.736 4.309 0.427
RESID 16 (C): CA 57.800 57.800 60.877 -3.077
RESID 16 (C): CB 40.254 40.254 25.942 14.312
RESID 16 (C): H 7.844 7.844 7.624 0.220
RESID 17 (Q): N 115.128 115.128 117.176 -2.048
RESID 17 (Q): HA 4.213 4.213 4.030 0.183
RESID 17 (Q): CA 56.100 56.100 57.461 -1.361
RESID 17 (Q): CB 28.600 28.600 28.953 -0.353
RESID 17 (Q): H 7.381 7.381 7.499 -0.118
RESID 18 (L): N 120.972 120.972 119.416 1.556
RESID 18 (L): HA 4.506 4.506 4.557 -0.051
RESID 18 (L): CA 53.300 53.300 53.336 -0.036
RESID 18 (L): CB 42.094 42.094 42.652 -0.558
RESID 18 (L): H 7.286 7.286 7.587 -0.301
RESID 19 (A): N 127.694 127.694 128.460 -0.766
RESID 19 (A): HA 4.115 4.115 4.055 0.060
RESID 19 (A): CA 53.600 53.600 55.705 -2.105
RESID 19 (A): CB 17.900 17.900 18.537 -0.637
RESID 19 (A): H 8.556 8.556 8.963 -0.407
RESID 20 (N): N 116.006 116.006 114.786 1.220
RESID 20 (N): HA 4.628 4.628 4.458 0.170
RESID 20 (N): CA 54.700 54.700 55.816 -1.115
RESID 20 (N): CB 38.993 38.993 37.482 1.511
RESID 20 (N): H 9.044 9.044 8.767 0.277
RESID 21 (Q): N 122.731 122.731 120.483 2.248
RESID 21 (Q): HA 3.831 3.831 4.236 -0.405
RESID 21 (Q): CA 59.200 59.200 59.223 -0.023
RESID 21 (Q): CB 29.090 29.090 28.597 0.493
RESID 21 (Q): H 7.662 7.662 7.407 0.255
RESID 22 (C): N 118.925 118.925 119.831 -0.906
RESID 22 (C): HA 4.263 4.263 4.139 0.124
RESID 22 (C): CA 58.100 58.100 63.662 -5.562
RESID 22 (C): CB 38.500 38.500 26.376 12.124
RESID 22 (C): H 8.475 8.475 7.853 0.622
RESID 23 (N): N 118.714 118.714 118.193 0.521
RESID 23 (N): HA 3.806 3.806 4.480 -0.674
RESID 23 (N): CA 57.400 57.400 57.005 0.395
RESID 23 (N): CB 39.031 39.031 38.568 0.463
RESID 23 (N): H 7.972 7.972 8.245 -0.273
RESID 24 (Y): N 117.828 117.828 120.228 -2.400
RESID 24 (Y): HA 3.914 3.914 4.131 -0.217
RESID 24 (Y): CA 61.200 61.200 61.429 -0.229
RESID 24 (Y): CB 38.083 38.083 38.396 -0.313
RESID 24 (Y): H 8.107 8.107 7.906 0.201
RESID 25 (D): N 119.620 119.620 117.181 2.439
RESID 25 (D): HA 4.629 4.629 4.327 0.302
RESID 25 (D): CA 57.400 57.400 56.745 0.655
RESID 25 (D): CB 40.300 40.300 41.885 -1.585
RESID 25 (D): H 9.064 9.064 8.419 0.645
RESID 26 (C): N 120.031 120.031 120.386 -0.355
RESID 26 (C): HA 4.105 4.105 4.223 -0.118
RESID 26 (C): CA 60.200 60.200 61.643 -1.443
RESID 26 (C): CB 36.600 36.600 26.540 10.060
RESID 26 (C): H 9.280 9.280 8.356 0.924
RESID 27 (K): N 119.838 119.838 119.043 0.795
RESID 27 (K): HA 4.104 4.104 4.298 -0.194
RESID 27 (K): CA 59.300 59.300 58.105 1.195
RESID 27 (K): CB 32.200 32.200 32.118 0.082
RESID 27 (K): H 7.646 7.646 8.473 -0.827
RESID 28 (L): N 119.791 119.791 121.201 -1.410
RESID 28 (L): HA 4.035 4.035 4.112 -0.077
RESID 28 (L): CA 57.200 57.200 57.550 -0.350
RESID 28 (L): CB 41.992 41.992 42.816 -0.823
RESID 28 (L): H 8.257 8.257 7.824 0.433
RESID 29 (D): N 116.737 116.737 118.387 -1.650
RESID 29 (D): HA 4.476 4.476 4.638 -0.162
RESID 29 (D): CA 55.597 55.597 56.254 -0.657
RESID 29 (D): CB 40.300 40.300 41.662 -1.362
RESID 29 (D): H 8.977 8.977 8.564 0.413
RESID 30 (K): N 111.907 111.907 116.508 -4.601
RESID 30 (K): HA 4.481 4.481 4.312 0.169
RESID 30 (K): CA 52.979 52.979 55.844 -2.865
RESID 30 (K): CB 31.484 31.484 32.933 -1.449
RESID 30 (K): H 6.618 6.618 7.816 -1.198
RESID 31 (H): N 112.966 112.966 115.818 -2.852
RESID 31 (H): HA 4.542 4.542 4.279 0.263
RESID 31 (H): CA 55.900 55.900 56.073 -0.173
RESID 31 (H): CB 25.467 25.467 28.403 -2.936
RESID 31 (H): H 7.013 7.013 7.878 -0.865
RESID 32 (A): N 120.001 120.001 119.809 0.192
RESID 32 (A): HA 4.055 4.055 3.879 0.176
RESID 32 (A): CA 50.400 50.400 51.540 -1.140
RESID 32 (A): CB 18.900 18.900 19.889 -0.989
RESID 32 (A): H 7.644 7.644 7.302 0.342
RESID 33 (R): N 116.588 116.588 120.441 -3.853
RESID 33 (R): HA 4.137 4.137 4.028 0.109
RESID 33 (R): CA 57.898 57.898 58.782 -0.884
RESID 33 (R): CB 30.387 30.387 30.767 -0.380
RESID 33 (R): H 8.254 8.254 8.375 -0.121
RESID 34 (S): N 109.178 109.178 109.298 -0.120
RESID 34 (S): HA 4.593 4.593 5.060 -0.467
RESID 34 (S): CA 57.500 57.500 57.255 0.245
RESID 34 (S): CB 64.825 64.825 67.028 -2.203
RESID 34 (S): H 7.989 7.989 7.628 0.361
RESID 35 (G): N 107.345 107.345 106.955 0.390
RESID 35 (G): CA 46.700 46.700 45.933 0.767
RESID 35 (G): H 8.633 8.633 8.450 0.183
RESID 36 (E): N 118.288 118.288 122.119 -3.831
RESID 36 (E): HA 4.292 4.292 4.845 -0.553
RESID 36 (E): CA 55.200 55.200 54.405 0.795
RESID 36 (E): CB 32.664 32.664 34.679 -2.015
RESID 36 (E): H 8.236 8.236 8.669 -0.433
RESID 37 (C): N 120.776 120.776 118.982 1.794
RESID 37 (C): HA 6.003 6.003 5.143 0.860
RESID 37 (C): CA 56.200 56.200 58.648 -2.448
RESID 37 (C): CB 45.700 45.700 28.527 17.173
RESID 37 (C): H 8.856 8.856 8.675 0.181
RESID 38 (F): N 121.520 121.520 122.165 -0.645
RESID 38 (F): HA 4.687 4.687 4.856 -0.169
RESID 38 (F): CA 56.500 56.500 55.655 0.845
RESID 38 (F): CB 43.013 43.013 42.388 0.625
RESID 38 (F): H 9.082 9.082 9.182 -0.100
RESID 39 (Y): N 122.581 122.581 122.149 0.432
RESID 39 (Y): HA 4.612 4.612 4.707 -0.095
RESID 39 (Y): CA 57.800 57.800 57.267 0.532
RESID 39 (Y): CB 38.100 38.100 37.915 0.185
RESID 39 (Y): H 8.683 8.683 8.600 0.083
RESID 40 (K): N 126.022 126.022 125.101 0.921
RESID 40 (K): HA 4.319 4.319 4.619 -0.300
RESID 40 (K): CA 55.700 55.700 54.818 0.882
RESID 40 (K): CB 32.800 32.800 34.321 -1.521
RESID 40 (K): H 8.319 8.319 8.441 -0.122
RESID 41 (E): N 120.017 120.017 118.871 1.146
RESID 41 (E): HA 4.127 4.127 4.102 0.025
RESID 41 (E): CA 56.800 56.800 58.224 -1.424
RESID 41 (E): CB 29.063 29.063 29.910 -0.847
RESID 41 (E): H 8.657 8.657 8.629 0.028
RESID 42 (K): N 116.887 116.887 120.224 -3.337
RESID 42 (K): HA 3.792 3.792 4.209 -0.417
RESID 42 (K): CA 57.700 57.700 58.133 -0.433
RESID 42 (K): CB 30.800 30.800 32.589 -1.789
RESID 42 (K): H 8.468 8.468 8.413 0.055
RESID 43 (R): N 115.559 115.559 115.024 0.535
RESID 43 (R): HA 4.226 4.226 4.557 -0.331
RESID 43 (R): CA 56.000 56.000 55.946 0.055
RESID 43 (R): CB 29.800 29.800 31.880 -2.080
RESID 43 (R): H 8.165 8.165 7.810 0.355
RESID 44 (N): N 117.868 117.868 119.352 -1.484
RESID 44 (N): HA 4.881 4.881 4.612 0.269
RESID 44 (N): CA 52.400 52.400 54.076 -1.676
RESID 44 (N): CB 39.200 39.200 39.313 -0.113
RESID 44 (N): H 7.983 7.983 7.897 0.086
RESID 45 (L): N 125.712 125.712 121.469 4.243
RESID 45 (L): HA 4.306 4.306 4.617 -0.311
RESID 45 (L): CA 55.100 55.100 53.706 1.395
RESID 45 (L): CB 43.067 43.067 45.766 -2.699
RESID 45 (L): H 8.193 8.193 8.348 -0.155
RESID 46 (Q): N 120.613 120.613 119.508 1.105
RESID 46 (Q): HA 4.665 4.665 4.676 -0.011
RESID 46 (Q): CA 54.000 54.000 54.187 -0.187
RESID 46 (Q): CB 32.961 32.961 34.076 -1.115
RESID 46 (Q): H 8.425 8.425 8.596 -0.171
RESID 47 (C): N 122.193 122.193 121.051 1.142
RESID 47 (C): HA 4.803 4.803 4.868 -0.065
RESID 47 (C): CA 54.700 54.700 58.603 -3.903
RESID 47 (C): CB 38.000 38.000 27.916 10.084
RESID 47 (C): H 9.198 9.198 8.939 0.259
RESID 48 (I): N 129.093 129.093 125.671 3.422
RESID 48 (I): HA 4.300 4.300 4.695 -0.395
RESID 48 (I): CA 60.200 60.200 59.714 0.486
RESID 48 (I): CB 38.100 38.100 40.566 -2.466
RESID 48 (I): H 8.696 8.696 9.023 -0.327
RESID 49 (C): N 126.279 126.279 123.980 2.299
RESID 49 (C): HA 5.267 5.267 4.519 0.748
RESID 49 (C): CA 51.387 51.387 58.728 -7.341
RESID 49 (C): CB 35.547 35.547 29.683 5.864
RESID 49 (C): H 8.555 8.555 8.977 -0.422
RESID 50 (D): N 122.491 122.491 118.890 3.601
RESID 50 (D): HA 5.463 5.463 4.918 0.545
RESID 50 (D): CA 52.100 52.100 53.948 -1.848
RESID 50 (D): CB 43.046 43.046 44.602 -1.556
RESID 50 (D): H 8.813 8.813 8.509 0.304
RESID 51 (Y): N 124.921 124.921 123.688 1.233
RESID 51 (Y): HA 4.200 4.200 4.776 -0.576
RESID 51 (Y): CA 59.100 59.100 57.015 2.085
RESID 51 (Y): CB 38.500 38.500 38.159 0.341
RESID 51 (Y): H 9.633 9.633 7.924 1.709
RESID 52 (C): N 120.435 120.435 116.229 4.206
RESID 52 (C): HA 4.414 4.414 4.923 -0.509
RESID 52 (C): CA 54.800 54.800 57.800 -3.000
RESID 52 (C): CB 44.000 44.000 30.183 13.817
RESID 52 (C): H 9.550 9.550 8.580 0.970
RESID 53 (E): N 120.972 120.972 118.821 2.151
RESID 53 (E): HA 4.247 4.247 4.543 -0.296
RESID 53 (E): CA 55.300 55.300 56.193 -0.893
RESID 53 (E): CB 31.073 31.073 30.871 0.202
RESID 53 (E): H 8.335 8.335 8.349 -0.014
N HA C CA CB H
RESID 4 (C): -2.378 0.375 ----- -3.738 14.252 -0.012
RESID 5 (K): -1.692 1.012 ----- -1.767 0.793 0.039
RESID 6 (K): -2.034 0.186 ----- 1.218 1.015 1.187
RESID 7 (V): 2.490 -0.011 ----- 1.746 0.198 0.254
RESID 8 (Y): -0.375 0.039 ----- -3.609 -4.277 1.022
RESID 9 (E): 7.562 0.050 ----- -1.013 -1.031 0.071
RESID 10 (N): 2.431 -0.426 ----- 0.792 -1.471 0.950
RESID 11 (Y): 0.314 -0.628 ----- 2.112 -0.608 -0.788
RESID 12 (P): ----- -0.144 ----- -0.898 -2.460 -----
RESID 13 (V): -1.188 0.054 ----- 0.139 -0.778 -0.466
RESID 14 (S): 1.353 -0.177 ----- -0.302 -1.552 0.165
RESID 15 (K): -0.895 -0.052 ----- 0.524 -0.826 -0.559
RESID 16 (C): -3.183 0.427 ----- -3.077 14.312 0.220
RESID 17 (Q): -2.048 0.183 ----- -1.361 -0.353 -0.118
RESID 18 (L): 1.556 -0.051 ----- -0.036 -0.558 -0.301
RESID 19 (A): -0.766 0.060 ----- -2.105 -0.637 -0.407
RESID 20 (N): 1.220 0.170 ----- -1.115 1.511 0.277
RESID 21 (Q): 2.248 -0.405 ----- -0.023 0.493 0.255
RESID 22 (C): -0.906 0.124 ----- -5.562 12.124 0.622
RESID 23 (N): 0.521 -0.674 ----- 0.395 0.463 -0.273
RESID 24 (Y): -2.400 -0.217 ----- -0.229 -0.313 0.201
RESID 25 (D): 2.439 0.302 ----- 0.655 -1.585 0.645
RESID 26 (C): -0.355 -0.118 ----- -1.443 10.060 0.924
RESID 27 (K): 0.795 -0.194 ----- 1.195 0.082 -0.827
RESID 28 (L): -1.410 -0.077 ----- -0.350 -0.823 0.433
RESID 29 (D): -1.650 -0.162 ----- -0.657 -1.362 0.413
RESID 30 (K): -4.601 0.169 ----- -2.865 -1.449 -1.198
RESID 31 (H): -2.852 0.263 ----- -0.173 -2.936 -0.865
RESID 32 (A): 0.192 0.176 ----- -1.140 -0.989 0.342
RESID 33 (R): -3.853 0.109 ----- -0.884 -0.380 -0.121
RESID 34 (S): -0.120 -0.467 ----- 0.245 -2.203 0.361
RESID 35 (G): 0.390 ----- ----- 0.767 ----- 0.183
RESID 36 (E): -3.831 -0.553 ----- 0.795 -2.015 -0.433
RESID 37 (C): 1.794 0.860 ----- -2.448 17.173 0.181
RESID 38 (F): -0.645 -0.169 ----- 0.845 0.625 -0.100
RESID 39 (Y): 0.432 -0.095 ----- 0.532 0.185 0.083
RESID 40 (K): 0.921 -0.300 ----- 0.882 -1.521 -0.122
RESID 41 (E): 1.146 0.025 ----- -1.424 -0.847 0.028
RESID 42 (K): -3.337 -0.417 ----- -0.433 -1.789 0.055
RESID 43 (R): 0.535 -0.331 ----- 0.055 -2.080 0.355
RESID 44 (N): -1.484 0.269 ----- -1.676 -0.113 0.086
RESID 45 (L): 4.243 -0.311 ----- 1.395 -2.699 -0.155
RESID 46 (Q): 1.105 -0.011 ----- -0.187 -1.115 -0.171
RESID 47 (C): 1.142 -0.065 ----- -3.903 10.084 0.259
RESID 48 (I): 3.422 -0.395 ----- 0.486 -2.466 -0.327
RESID 49 (C): 2.299 0.748 ----- -7.341 5.864 -0.422
RESID 50 (D): 3.601 0.545 ----- -1.848 -1.556 0.304
RESID 51 (Y): 1.233 -0.576 ----- 2.085 0.341 1.709
RESID 52 (C): 4.206 -0.509 ----- -3.000 13.817 0.970
RESID 53 (E): 2.151 -0.296 ----- -0.893 0.202 -0.014
DATA CS_STAT_INFO N RMS: 2.396 ppm Count: 49 Average Difference: -0.199 +/- 2.413 ppm
DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 52 Average Difference: 0.023 +/- 0.370 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: 2.019 ppm Count: 51 Average Difference: 0.762 +/- 1.889 ppm
DATA CS_STAT_INFO CB RMS: 5.233 ppm Count: 50 Average Difference: -1.213 +/- 5.142 ppm
DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 50 Average Difference: -0.100 +/- 0.546 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.307 -0.037
RESID 3 (K): CA 57.211 57.211 57.130 0.081
RESID 3 (K): CB 32.322 32.322 32.979 -0.657
RESID 3 (K): H 8.214 8.214 8.500 -0.286
RESID 4 (C): N 116.570 116.570 117.645 -1.075
RESID 4 (C): HA 4.694 4.694 4.311 0.383
RESID 4 (C): CA 56.772 56.772 60.312 -3.540
RESID 4 (C): CB 41.600 41.600 26.786 14.814
RESID 4 (C): H 8.430 8.430 8.568 -0.138
RESID 5 (K): N 118.500 118.500 117.817 0.683
RESID 5 (K): HA 5.502 5.502 4.575 0.927
RESID 5 (K): CA 54.566 54.566 56.221 -1.655
RESID 5 (K): CB 34.300 34.300 33.790 0.510
RESID 5 (K): H 7.965 7.965 7.847 0.118
RESID 6 (K): N 121.002 121.002 122.041 -1.039
RESID 6 (K): HA 4.713 4.713 4.508 0.205
RESID 6 (K): CA 55.000 55.000 55.249 -0.249
RESID 6 (K): CB 36.573 36.573 35.235 1.338
RESID 6 (K): H 8.980 8.980 7.878 1.102
RESID 7 (V): N 127.157 127.157 124.990 2.167
RESID 7 (V): HA 3.913 3.913 3.891 0.022
RESID 7 (V): CA 63.400 63.400 61.954 1.446
RESID 7 (V): CB 32.664 32.664 32.553 0.111
RESID 7 (V): H 8.756 8.756 8.476 0.280
RESID 8 (Y): N 129.707 129.707 129.619 0.088
RESID 8 (Y): HA 4.383 4.383 4.372 0.011
RESID 8 (Y): CA 55.150 55.150 58.774 -3.624
RESID 8 (Y): CB 35.621 35.621 40.021 -4.400
RESID 8 (Y): H 9.160 9.160 8.154 1.006
RESID 9 (E): N 130.601 130.601 123.030 7.571
RESID 9 (E): HA 4.120 4.120 4.092 0.028
RESID 9 (E): CA 57.898 57.898 58.723 -0.825
RESID 9 (E): CB 29.013 29.013 29.945 -0.931
RESID 9 (E): H 8.964 8.964 8.804 0.160
RESID 10 (N): N 115.766 115.766 114.421 1.345
RESID 10 (N): HA 4.365 4.365 4.822 -0.457
RESID 10 (N): CA 54.200 54.200 53.235 0.965
RESID 10 (N): CB 36.960 36.960 38.744 -1.784
RESID 10 (N): H 9.232 9.232 8.308 0.924
RESID 11 (Y): N 122.267 122.267 123.654 -1.387
RESID 11 (Y): HA 4.135 4.135 4.786 -0.651
RESID 11 (Y): CA 56.947 56.947 55.219 1.728
RESID 11 (Y): CB 39.105 39.105 39.658 -0.553
RESID 11 (Y): H 7.473 7.473 8.532 -1.059
RESID 12 (P): HA 4.432 4.432 4.542 -0.110
RESID 12 (P): CA 61.847 61.847 62.707 -0.860
RESID 12 (P): CB 30.250 30.250 32.840 -2.590
RESID 13 (V): N 123.595 123.595 124.913 -1.318
RESID 13 (V): HA 3.754 3.754 3.703 0.051
RESID 13 (V): CA 65.500 65.500 65.247 0.253
RESID 13 (V): CB 31.111 31.111 31.754 -0.643
RESID 13 (V): H 8.102 8.102 8.602 -0.500
RESID 14 (S): N 116.945 116.945 115.766 1.179
RESID 14 (S): HA 4.119 4.119 4.241 -0.122
RESID 14 (S): CA 61.050 61.050 61.275 -0.225
RESID 14 (S): CB 61.239 61.239 62.796 -1.557
RESID 14 (S): H 8.387 8.387 8.332 0.056
RESID 15 (K): N 121.073 121.073 122.628 -1.555
RESID 15 (K): HA 4.069 4.069 4.210 -0.141
RESID 15 (K): CA 59.300 59.300 58.694 0.606
RESID 15 (K): CB 31.235 31.235 32.092 -0.857
RESID 15 (K): H 7.821 7.821 7.829 -0.008
RESID 16 (C): N 115.469 115.469 118.675 -3.206
RESID 16 (C): HA 4.736 4.736 4.287 0.449
RESID 16 (C): CA 57.800 57.800 61.115 -3.315
RESID 16 (C): CB 40.254 40.254 25.929 14.325
RESID 16 (C): H 7.844 7.844 7.625 0.219
RESID 17 (Q): N 115.128 115.128 117.282 -2.154
RESID 17 (Q): HA 4.213 4.213 4.036 0.177
RESID 17 (Q): CA 56.100 56.100 57.648 -1.548
RESID 17 (Q): CB 28.600 28.600 28.967 -0.367
RESID 17 (Q): H 7.381 7.381 7.536 -0.155
RESID 18 (L): N 120.972 120.972 119.990 0.982
RESID 18 (L): HA 4.506 4.506 4.579 -0.073
RESID 18 (L): CA 53.300 53.300 53.186 0.114
RESID 18 (L): CB 42.094 42.094 42.252 -0.158
RESID 18 (L): H 7.286 7.286 7.819 -0.533
RESID 19 (A): N 127.694 127.694 128.873 -1.179
RESID 19 (A): HA 4.115 4.115 3.978 0.137
RESID 19 (A): CA 53.600 53.600 55.406 -1.806
RESID 19 (A): CB 17.900 17.900 18.465 -0.565
RESID 19 (A): H 8.556 8.556 8.947 -0.391
RESID 20 (N): N 116.006 116.006 113.888 2.118
RESID 20 (N): HA 4.628 4.628 4.464 0.164
RESID 20 (N): CA 54.700 54.700 55.734 -1.034
RESID 20 (N): CB 38.993 38.993 37.866 1.127
RESID 20 (N): H 9.044 9.044 8.676 0.368
RESID 21 (Q): N 122.731 122.731 121.310 1.421
RESID 21 (Q): HA 3.831 3.831 4.379 -0.548
RESID 21 (Q): CA 59.200 59.200 59.072 0.128
RESID 21 (Q): CB 29.090 29.090 28.978 0.112
RESID 21 (Q): H 7.662 7.662 8.016 -0.354
RESID 22 (C): N 118.925 118.925 119.786 -0.861
RESID 22 (C): HA 4.263 4.263 4.135 0.128
RESID 22 (C): CA 58.100 58.100 63.627 -5.527
RESID 22 (C): CB 38.500 38.500 26.492 12.008
RESID 22 (C): H 8.475 8.475 7.958 0.517
RESID 23 (N): N 118.714 118.714 117.933 0.781
RESID 23 (N): HA 3.806 3.806 4.418 -0.612
RESID 23 (N): CA 57.400 57.400 57.259 0.141
RESID 23 (N): CB 39.031 39.031 38.529 0.502
RESID 23 (N): H 7.972 7.972 8.089 -0.117
RESID 24 (Y): N 117.828 117.828 120.390 -2.562
RESID 24 (Y): HA 3.914 3.914 4.128 -0.214
RESID 24 (Y): CA 61.200 61.200 61.264 -0.064
RESID 24 (Y): CB 38.083 38.083 38.389 -0.305
RESID 24 (Y): H 8.107 8.107 7.810 0.297
RESID 25 (D): N 119.620 119.620 117.487 2.133
RESID 25 (D): HA 4.629 4.629 4.296 0.333
RESID 25 (D): CA 57.400 57.400 56.913 0.487
RESID 25 (D): CB 40.300 40.300 41.447 -1.147
RESID 25 (D): H 9.064 9.064 8.589 0.475
RESID 26 (C): N 120.031 120.031 120.437 -0.406
RESID 26 (C): HA 4.105 4.105 4.260 -0.155
RESID 26 (C): CA 60.200 60.200 61.430 -1.230
RESID 26 (C): CB 36.600 36.600 26.635 9.965
RESID 26 (C): H 9.280 9.280 8.177 1.103
RESID 27 (K): N 119.838 119.838 119.099 0.739
RESID 27 (K): HA 4.104 4.104 4.222 -0.118
RESID 27 (K): CA 59.300 59.300 58.068 1.232
RESID 27 (K): CB 32.200 32.200 32.016 0.184
RESID 27 (K): H 7.646 7.646 8.506 -0.860
RESID 28 (L): N 119.791 119.791 120.960 -1.169
RESID 28 (L): HA 4.035 4.035 4.339 -0.304
RESID 28 (L): CA 57.200 57.200 57.599 -0.399
RESID 28 (L): CB 41.992 41.992 42.740 -0.748
RESID 28 (L): H 8.257 8.257 7.462 0.795
RESID 29 (D): N 116.737 116.737 119.247 -2.510
RESID 29 (D): HA 4.476 4.476 4.662 -0.186
RESID 29 (D): CA 55.597 55.597 56.516 -0.918
RESID 29 (D): CB 40.300 40.300 41.639 -1.339
RESID 29 (D): H 8.977 8.977 8.516 0.461
RESID 30 (K): N 111.907 111.907 117.046 -5.139
RESID 30 (K): HA 4.481 4.481 4.230 0.251
RESID 30 (K): CA 52.979 52.979 56.545 -3.566
RESID 30 (K): CB 31.484 31.484 32.999 -1.515
RESID 30 (K): H 6.618 6.618 7.743 -1.125
RESID 31 (H): N 112.966 112.966 115.784 -2.818
RESID 31 (H): HA 4.542 4.542 4.277 0.265
RESID 31 (H): CA 55.900 55.900 56.705 -0.805
RESID 31 (H): CB 25.467 25.467 28.045 -2.578
RESID 31 (H): H 7.013 7.013 7.983 -0.970
RESID 32 (A): N 120.001 120.001 119.381 0.620
RESID 32 (A): HA 4.055 4.055 3.722 0.333
RESID 32 (A): CA 50.400 50.400 51.410 -1.010
RESID 32 (A): CB 18.900 18.900 19.779 -0.879
RESID 32 (A): H 7.644 7.644 7.204 0.440
RESID 33 (R): N 116.588 116.588 119.852 -3.264
RESID 33 (R): HA 4.137 4.137 3.935 0.202
RESID 33 (R): CA 57.898 57.898 58.651 -0.753
RESID 33 (R): CB 30.387 30.387 30.635 -0.248
RESID 33 (R): H 8.254 8.254 8.273 -0.019
RESID 34 (S): N 109.178 109.178 109.485 -0.307
RESID 34 (S): HA 4.593 4.593 4.713 -0.120
RESID 34 (S): CA 57.500 57.500 57.337 0.163
RESID 34 (S): CB 64.825 64.825 66.898 -2.074
RESID 34 (S): H 7.989 7.989 7.781 0.208
RESID 35 (G): N 107.345 107.345 106.918 0.427
RESID 35 (G): CA 46.700 46.700 45.768 0.932
RESID 35 (G): H 8.633 8.633 8.805 -0.172
RESID 36 (E): N 118.288 118.288 122.210 -3.922
RESID 36 (E): HA 4.292 4.292 4.901 -0.609
RESID 36 (E): CA 55.200 55.200 54.296 0.904
RESID 36 (E): CB 32.664 32.664 34.728 -2.064
RESID 36 (E): H 8.236 8.236 8.825 -0.589
RESID 37 (C): N 120.776 120.776 118.895 1.881
RESID 37 (C): HA 6.003 6.003 5.051 0.952
RESID 37 (C): CA 56.200 56.200 58.513 -2.313
RESID 37 (C): CB 45.700 45.700 28.581 17.119
RESID 37 (C): H 8.856 8.856 8.646 0.210
RESID 38 (F): N 121.520 121.520 121.729 -0.209
RESID 38 (F): HA 4.687 4.687 4.851 -0.164
RESID 38 (F): CA 56.500 56.500 55.729 0.771
RESID 38 (F): CB 43.013 43.013 42.467 0.546
RESID 38 (F): H 9.082 9.082 8.978 0.104
RESID 39 (Y): N 122.581 122.581 122.063 0.518
RESID 39 (Y): HA 4.612 4.612 4.714 -0.102
RESID 39 (Y): CA 57.800 57.800 57.256 0.544
RESID 39 (Y): CB 38.100 38.100 37.940 0.160
RESID 39 (Y): H 8.683 8.683 8.644 0.039
RESID 40 (K): N 126.022 126.022 124.427 1.595
RESID 40 (K): HA 4.319 4.319 4.482 -0.163
RESID 40 (K): CA 55.700 55.700 55.847 -0.147
RESID 40 (K): CB 32.800 32.800 34.212 -1.412
RESID 40 (K): H 8.319 8.319 8.546 -0.227
RESID 41 (E): N 120.017 120.017 118.788 1.229
RESID 41 (E): HA 4.127 4.127 4.106 0.021
RESID 41 (E): CA 56.800 56.800 57.624 -0.824
RESID 41 (E): CB 29.063 29.063 29.053 0.010
RESID 41 (E): H 8.657 8.657 8.527 0.130
RESID 42 (K): N 116.887 116.887 121.463 -4.576
RESID 42 (K): HA 3.792 3.792 4.260 -0.468
RESID 42 (K): CA 57.700 57.700 58.106 -0.406
RESID 42 (K): CB 30.800 30.800 32.556 -1.756
RESID 42 (K): H 8.468 8.468 8.315 0.153
RESID 43 (R): N 115.559 115.559 116.639 -1.080
RESID 43 (R): HA 4.226 4.226 4.438 -0.212
RESID 43 (R): CA 56.000 56.000 55.937 0.063
RESID 43 (R): CB 29.800 29.800 30.866 -1.065
RESID 43 (R): H 8.165 8.165 7.983 0.182
RESID 44 (N): N 117.868 117.868 119.377 -1.509
RESID 44 (N): HA 4.881 4.881 4.664 0.217
RESID 44 (N): CA 52.400 52.400 53.771 -1.371
RESID 44 (N): CB 39.200 39.200 39.073 0.127
RESID 44 (N): H 7.983 7.983 7.832 0.151
RESID 45 (L): N 125.712 125.712 120.905 4.807
RESID 45 (L): HA 4.306 4.306 4.586 -0.280
RESID 45 (L): CA 55.100 55.100 53.868 1.232
RESID 45 (L): CB 43.067 43.067 45.978 -2.911
RESID 45 (L): H 8.193 8.193 8.359 -0.166
RESID 46 (Q): N 120.613 120.613 119.267 1.346
RESID 46 (Q): HA 4.665 4.665 4.688 -0.023
RESID 46 (Q): CA 54.000 54.000 53.486 0.513
RESID 46 (Q): CB 32.961 32.961 33.802 -0.841
RESID 46 (Q): H 8.425 8.425 8.918 -0.493
RESID 47 (C): N 122.193 122.193 120.866 1.327
RESID 47 (C): HA 4.803 4.803 4.903 -0.100
RESID 47 (C): CA 54.700 54.700 58.675 -3.975
RESID 47 (C): CB 38.000 38.000 28.154 9.846
RESID 47 (C): H 9.198 9.198 8.906 0.292
RESID 48 (I): N 129.093 129.093 124.942 4.151
RESID 48 (I): HA 4.300 4.300 4.708 -0.408
RESID 48 (I): CA 60.200 60.200 59.558 0.642
RESID 48 (I): CB 38.100 38.100 40.856 -2.756
RESID 48 (I): H 8.696 8.696 8.581 0.115
RESID 49 (C): N 126.279 126.279 124.280 1.999
RESID 49 (C): HA 5.267 5.267 4.458 0.809
RESID 49 (C): CA 51.387 51.387 59.219 -7.832
RESID 49 (C): CB 35.547 35.547 29.370 6.177
RESID 49 (C): H 8.555 8.555 8.946 -0.391
RESID 50 (D): N 122.491 122.491 118.819 3.672
RESID 50 (D): HA 5.463 5.463 4.910 0.553
RESID 50 (D): CA 52.100 52.100 54.192 -2.092
RESID 50 (D): CB 43.046 43.046 44.706 -1.660
RESID 50 (D): H 8.813 8.813 8.662 0.151
RESID 51 (Y): N 124.921 124.921 120.771 4.150
RESID 51 (Y): HA 4.200 4.200 4.679 -0.479
RESID 51 (Y): CA 59.100 59.100 57.737 1.363
RESID 51 (Y): CB 38.500 38.500 39.333 -0.833
RESID 51 (Y): H 9.633 9.633 8.656 0.977
RESID 52 (C): N 120.435 120.435 113.220 7.215
RESID 52 (C): HA 4.414 4.414 4.665 -0.251
RESID 52 (C): CA 54.800 54.800 58.040 -3.240
RESID 52 (C): CB 44.000 44.000 30.531 13.469
RESID 52 (C): H 9.550 9.550 7.714 1.836
RESID 53 (E): N 120.972 120.972 120.376 0.596
RESID 53 (E): HA 4.247 4.247 4.465 -0.218
RESID 53 (E): CA 55.300 55.300 56.252 -0.952
RESID 53 (E): CB 31.073 31.073 30.148 0.925
RESID 53 (E): H 8.335 8.335 8.122 0.213
N HA C CA CB H
RESID 4 (C): -1.075 0.383 ----- -3.540 14.814 -0.138
RESID 5 (K): 0.683 0.927 ----- -1.655 0.510 0.118
RESID 6 (K): -1.039 0.205 ----- -0.249 1.338 1.102
RESID 7 (V): 2.167 0.022 ----- 1.446 0.111 0.280
RESID 8 (Y): 0.088 0.011 ----- -3.624 -4.400 1.006
RESID 9 (E): 7.571 0.028 ----- -0.825 -0.931 0.160
RESID 10 (N): 1.345 -0.457 ----- 0.965 -1.784 0.924
RESID 11 (Y): -1.387 -0.651 ----- 1.728 -0.553 -1.059
RESID 12 (P): ----- -0.110 ----- -0.860 -2.590 -----
RESID 13 (V): -1.318 0.051 ----- 0.253 -0.643 -0.500
RESID 14 (S): 1.179 -0.122 ----- -0.225 -1.557 0.056
RESID 15 (K): -1.555 -0.141 ----- 0.606 -0.857 -0.008
RESID 16 (C): -3.206 0.449 ----- -3.315 14.325 0.219
RESID 17 (Q): -2.154 0.177 ----- -1.548 -0.367 -0.155
RESID 18 (L): 0.982 -0.073 ----- 0.114 -0.158 -0.533
RESID 19 (A): -1.179 0.137 ----- -1.806 -0.565 -0.391
RESID 20 (N): 2.118 0.164 ----- -1.034 1.127 0.368
RESID 21 (Q): 1.421 -0.548 ----- 0.128 0.112 -0.354
RESID 22 (C): -0.861 0.128 ----- -5.527 12.008 0.517
RESID 23 (N): 0.781 -0.612 ----- 0.141 0.502 -0.117
RESID 24 (Y): -2.562 -0.214 ----- -0.064 -0.305 0.297
RESID 25 (D): 2.133 0.333 ----- 0.487 -1.147 0.475
RESID 26 (C): -0.406 -0.155 ----- -1.230 9.965 1.103
RESID 27 (K): 0.739 -0.118 ----- 1.232 0.184 -0.860
RESID 28 (L): -1.169 -0.304 ----- -0.399 -0.748 0.795
RESID 29 (D): -2.510 -0.186 ----- -0.918 -1.339 0.461
RESID 30 (K): -5.139 0.251 ----- -3.566 -1.515 -1.125
RESID 31 (H): -2.818 0.265 ----- -0.805 -2.578 -0.970
RESID 32 (A): 0.620 0.333 ----- -1.010 -0.879 0.440
RESID 33 (R): -3.264 0.202 ----- -0.753 -0.248 -0.019
RESID 34 (S): -0.307 -0.120 ----- 0.163 -2.074 0.208
RESID 35 (G): 0.427 ----- ----- 0.932 ----- -0.172
RESID 36 (E): -3.922 -0.609 ----- 0.904 -2.064 -0.589
RESID 37 (C): 1.881 0.952 ----- -2.313 17.119 0.210
RESID 38 (F): -0.209 -0.164 ----- 0.771 0.546 0.104
RESID 39 (Y): 0.518 -0.102 ----- 0.544 0.160 0.039
RESID 40 (K): 1.595 -0.163 ----- -0.147 -1.412 -0.227
RESID 41 (E): 1.229 0.021 ----- -0.824 0.010 0.130
RESID 42 (K): -4.576 -0.468 ----- -0.406 -1.756 0.153
RESID 43 (R): -1.080 -0.212 ----- 0.063 -1.065 0.182
RESID 44 (N): -1.509 0.217 ----- -1.371 0.127 0.151
RESID 45 (L): 4.807 -0.280 ----- 1.232 -2.911 -0.166
RESID 46 (Q): 1.346 -0.023 ----- 0.513 -0.841 -0.493
RESID 47 (C): 1.327 -0.100 ----- -3.975 9.846 0.292
RESID 48 (I): 4.151 -0.408 ----- 0.642 -2.756 0.115
RESID 49 (C): 1.999 0.809 ----- -7.832 6.177 -0.391
RESID 50 (D): 3.672 0.553 ----- -2.092 -1.660 0.151
RESID 51 (Y): 4.150 -0.479 ----- 1.363 -0.833 0.977
RESID 52 (C): 7.215 -0.251 ----- -3.240 13.469 1.836
RESID 53 (E): 0.596 -0.218 ----- -0.952 0.925 0.213
DATA CS_STAT_INFO N RMS: 2.646 ppm Count: 49 Average Difference: -0.275 +/- 2.659 ppm
DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 52 Average Difference: 0.012 +/- 0.366 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: 2.037 ppm Count: 51 Average Difference: 0.820 +/- 1.883 ppm
DATA CS_STAT_INFO CB RMS: 5.227 ppm Count: 50 Average Difference: -1.244 +/- 5.128 ppm
DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 50 Average Difference: -0.091 +/- 0.578 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.366 -0.096
RESID 3 (K): CA 57.211 57.211 56.504 0.707
RESID 3 (K): CB 32.322 32.322 33.460 -1.138
RESID 3 (K): H 8.214 8.214 7.769 0.445
RESID 4 (C): N 116.570 116.570 121.426 -4.856
RESID 4 (C): HA 4.694 4.694 4.361 0.333
RESID 4 (C): CA 56.772 56.772 59.976 -3.204
RESID 4 (C): CB 41.600 41.600 27.830 13.770
RESID 4 (C): H 8.430 8.430 8.733 -0.303
RESID 5 (K): N 118.500 118.500 118.175 0.325
RESID 5 (K): HA 5.502 5.502 4.568 0.934
RESID 5 (K): CA 54.566 54.566 56.465 -1.899
RESID 5 (K): CB 34.300 34.300 33.882 0.418
RESID 5 (K): H 7.965 7.965 7.886 0.079
RESID 6 (K): N 121.002 121.002 123.495 -2.493
RESID 6 (K): HA 4.713 4.713 4.464 0.249
RESID 6 (K): CA 55.000 55.000 55.205 -0.205
RESID 6 (K): CB 36.573 36.573 35.235 1.338
RESID 6 (K): H 8.980 8.980 8.017 0.963
RESID 7 (V): N 127.157 127.157 124.358 2.799
RESID 7 (V): HA 3.913 3.913 3.917 -0.004
RESID 7 (V): CA 63.400 63.400 61.894 1.506
RESID 7 (V): CB 32.664 32.664 32.568 0.096
RESID 7 (V): H 8.756 8.756 8.499 0.257
RESID 8 (Y): N 129.707 129.707 129.333 0.374
RESID 8 (Y): HA 4.383 4.383 4.313 0.070
RESID 8 (Y): CA 55.150 55.150 59.035 -3.885
RESID 8 (Y): CB 35.621 35.621 39.995 -4.374
RESID 8 (Y): H 9.160 9.160 8.089 1.071
RESID 9 (E): N 130.601 130.601 122.949 7.652
RESID 9 (E): HA 4.120 4.120 4.050 0.070
RESID 9 (E): CA 57.898 57.898 58.665 -0.767
RESID 9 (E): CB 29.013 29.013 30.030 -1.018
RESID 9 (E): H 8.964 8.964 8.774 0.190
RESID 10 (N): N 115.766 115.766 114.397 1.369
RESID 10 (N): HA 4.365 4.365 4.809 -0.444
RESID 10 (N): CA 54.200 54.200 53.384 0.816
RESID 10 (N): CB 36.960 36.960 38.938 -1.978
RESID 10 (N): H 9.232 9.232 8.246 0.986
RESID 11 (Y): N 122.267 122.267 122.422 -0.155
RESID 11 (Y): HA 4.135 4.135 4.620 -0.485
RESID 11 (Y): CA 56.947 56.947 54.931 2.017
RESID 11 (Y): CB 39.105 39.105 40.477 -1.373
RESID 11 (Y): H 7.473 7.473 8.453 -0.980
RESID 12 (P): HA 4.432 4.432 4.592 -0.160
RESID 12 (P): CA 61.847 61.847 62.802 -0.955
RESID 12 (P): CB 30.250 30.250 32.411 -2.161
RESID 13 (V): N 123.595 123.595 121.739 1.856
RESID 13 (V): HA 3.754 3.754 3.762 -0.008
RESID 13 (V): CA 65.500 65.500 65.144 0.356
RESID 13 (V): CB 31.111 31.111 31.556 -0.445
RESID 13 (V): H 8.102 8.102 8.268 -0.166
RESID 14 (S): N 116.945 116.945 115.864 1.081
RESID 14 (S): HA 4.119 4.119 4.174 -0.055
RESID 14 (S): CA 61.050 61.050 61.081 -0.031
RESID 14 (S): CB 61.239 61.239 62.561 -1.322
RESID 14 (S): H 8.387 8.387 8.519 -0.132
RESID 15 (K): N 121.073 121.073 120.820 0.253
RESID 15 (K): HA 4.069 4.069 4.292 -0.223
RESID 15 (K): CA 59.300 59.300 58.831 0.469
RESID 15 (K): CB 31.235 31.235 32.792 -1.558
RESID 15 (K): H 7.821 7.821 7.504 0.317
RESID 16 (C): N 115.469 115.469 119.898 -4.429
RESID 16 (C): HA 4.736 4.736 4.271 0.465
RESID 16 (C): CA 57.800 57.800 61.534 -3.734
RESID 16 (C): CB 40.254 40.254 25.825 14.429
RESID 16 (C): H 7.844 7.844 7.648 0.196
RESID 17 (Q): N 115.128 115.128 117.129 -2.001
RESID 17 (Q): HA 4.213 4.213 4.028 0.185
RESID 17 (Q): CA 56.100 56.100 57.776 -1.676
RESID 17 (Q): CB 28.600 28.600 28.989 -0.389
RESID 17 (Q): H 7.381 7.381 7.660 -0.279
RESID 18 (L): N 120.972 120.972 119.875 1.097
RESID 18 (L): HA 4.506 4.506 4.581 -0.075
RESID 18 (L): CA 53.300 53.300 53.206 0.094
RESID 18 (L): CB 42.094 42.094 42.272 -0.177
RESID 18 (L): H 7.286 7.286 7.878 -0.592
RESID 19 (A): N 127.694 127.694 129.100 -1.406
RESID 19 (A): HA 4.115 4.115 3.980 0.135
RESID 19 (A): CA 53.600 53.600 55.507 -1.907
RESID 19 (A): CB 17.900 17.900 18.442 -0.542
RESID 19 (A): H 8.556 8.556 8.953 -0.397
RESID 20 (N): N 116.006 116.006 114.602 1.404
RESID 20 (N): HA 4.628 4.628 4.518 0.110
RESID 20 (N): CA 54.700 54.700 55.847 -1.147
RESID 20 (N): CB 38.993 38.993 37.732 1.261
RESID 20 (N): H 9.044 9.044 8.769 0.275
RESID 21 (Q): N 122.731 122.731 121.158 1.573
RESID 21 (Q): HA 3.831 3.831 4.364 -0.533
RESID 21 (Q): CA 59.200 59.200 58.975 0.225
RESID 21 (Q): CB 29.090 29.090 28.966 0.124
RESID 21 (Q): H 7.662 7.662 7.837 -0.175
RESID 22 (C): N 118.925 118.925 119.844 -0.919
RESID 22 (C): HA 4.263 4.263 4.054 0.209
RESID 22 (C): CA 58.100 58.100 63.797 -5.697
RESID 22 (C): CB 38.500 38.500 26.436 12.064
RESID 22 (C): H 8.475 8.475 7.958 0.517
RESID 23 (N): N 118.714 118.714 118.136 0.578
RESID 23 (N): HA 3.806 3.806 4.419 -0.613
RESID 23 (N): CA 57.400 57.400 57.090 0.310
RESID 23 (N): CB 39.031 39.031 38.439 0.592
RESID 23 (N): H 7.972 7.972 8.134 -0.162
RESID 24 (Y): N 117.828 117.828 119.953 -2.125
RESID 24 (Y): HA 3.914 3.914 4.120 -0.206
RESID 24 (Y): CA 61.200 61.200 61.409 -0.209
RESID 24 (Y): CB 38.083 38.083 38.353 -0.270
RESID 24 (Y): H 8.107 8.107 7.786 0.321
RESID 25 (D): N 119.620 119.620 117.053 2.567
RESID 25 (D): HA 4.629 4.629 4.232 0.397
RESID 25 (D): CA 57.400 57.400 57.221 0.179
RESID 25 (D): CB 40.300 40.300 41.927 -1.627
RESID 25 (D): H 9.064 9.064 8.291 0.773
RESID 26 (C): N 120.031 120.031 120.550 -0.519
RESID 26 (C): HA 4.105 4.105 4.138 -0.033
RESID 26 (C): CA 60.200 60.200 61.634 -1.434
RESID 26 (C): CB 36.600 36.600 26.357 10.243
RESID 26 (C): H 9.280 9.280 8.316 0.964
RESID 27 (K): N 119.838 119.838 119.031 0.807
RESID 27 (K): HA 4.104 4.104 4.222 -0.118
RESID 27 (K): CA 59.300 59.300 57.946 1.354
RESID 27 (K): CB 32.200 32.200 31.928 0.272
RESID 27 (K): H 7.646 7.646 8.445 -0.799
RESID 28 (L): N 119.791 119.791 120.992 -1.201
RESID 28 (L): HA 4.035 4.035 4.140 -0.105
RESID 28 (L): CA 57.200 57.200 57.511 -0.311
RESID 28 (L): CB 41.992 41.992 42.879 -0.887
RESID 28 (L): H 8.257 8.257 7.732 0.525
RESID 29 (D): N 116.737 116.737 117.771 -1.034
RESID 29 (D): HA 4.476 4.476 4.393 0.083
RESID 29 (D): CA 55.597 55.597 57.256 -1.659
RESID 29 (D): CB 40.300 40.300 41.603 -1.303
RESID 29 (D): H 8.977 8.977 8.480 0.497
RESID 30 (K): N 111.907 111.907 116.693 -4.786
RESID 30 (K): HA 4.481 4.481 4.138 0.343
RESID 30 (K): CA 52.979 52.979 56.404 -3.425
RESID 30 (K): CB 31.484 31.484 32.471 -0.987
RESID 30 (K): H 6.618 6.618 7.573 -0.955
RESID 31 (H): N 112.966 112.966 113.806 -0.840
RESID 31 (H): HA 4.542 4.542 4.292 0.250
RESID 31 (H): CA 55.900 55.900 56.567 -0.667
RESID 31 (H): CB 25.467 25.467 27.050 -1.583
RESID 31 (H): H 7.013 7.013 7.635 -0.622
RESID 32 (A): N 120.001 120.001 119.942 0.059
RESID 32 (A): HA 4.055 4.055 3.734 0.321
RESID 32 (A): CA 50.400 50.400 51.245 -0.845
RESID 32 (A): CB 18.900 18.900 19.915 -1.015
RESID 32 (A): H 7.644 7.644 7.188 0.456
RESID 33 (R): N 116.588 116.588 119.858 -3.270
RESID 33 (R): HA 4.137 4.137 4.013 0.124
RESID 33 (R): CA 57.898 57.898 58.697 -0.799
RESID 33 (R): CB 30.387 30.387 30.707 -0.320
RESID 33 (R): H 8.254 8.254 8.349 -0.095
RESID 34 (S): N 109.178 109.178 109.212 -0.034
RESID 34 (S): HA 4.593 4.593 5.059 -0.466
RESID 34 (S): CA 57.500 57.500 57.234 0.266
RESID 34 (S): CB 64.825 64.825 66.884 -2.059
RESID 34 (S): H 7.989 7.989 7.803 0.186
RESID 35 (G): N 107.345 107.345 106.884 0.461
RESID 35 (G): CA 46.700 46.700 45.865 0.835
RESID 35 (G): H 8.633 8.633 8.412 0.221
RESID 36 (E): N 118.288 118.288 121.240 -2.952
RESID 36 (E): HA 4.292 4.292 4.834 -0.542
RESID 36 (E): CA 55.200 55.200 54.922 0.278
RESID 36 (E): CB 32.664 32.664 34.486 -1.822
RESID 36 (E): H 8.236 8.236 8.595 -0.359
RESID 37 (C): N 120.776 120.776 118.330 2.446
RESID 37 (C): HA 6.003 6.003 4.979 1.024
RESID 37 (C): CA 56.200 56.200 58.411 -2.211
RESID 37 (C): CB 45.700 45.700 28.575 17.125
RESID 37 (C): H 8.856 8.856 8.460 0.396
RESID 38 (F): N 121.520 121.520 121.820 -0.300
RESID 38 (F): HA 4.687 4.687 4.837 -0.150
RESID 38 (F): CA 56.500 56.500 55.957 0.543
RESID 38 (F): CB 43.013 43.013 43.536 -0.523
RESID 38 (F): H 9.082 9.082 9.278 -0.196
RESID 39 (Y): N 122.581 122.581 123.216 -0.635
RESID 39 (Y): HA 4.612 4.612 4.709 -0.097
RESID 39 (Y): CA 57.800 57.800 57.546 0.254
RESID 39 (Y): CB 38.100 38.100 38.162 -0.062
RESID 39 (Y): H 8.683 8.683 8.603 0.080
RESID 40 (K): N 126.022 126.022 125.045 0.977
RESID 40 (K): HA 4.319 4.319 4.701 -0.382
RESID 40 (K): CA 55.700 55.700 54.859 0.841
RESID 40 (K): CB 32.800 32.800 34.524 -1.724
RESID 40 (K): H 8.319 8.319 8.411 -0.092
RESID 41 (E): N 120.017 120.017 118.686 1.331
RESID 41 (E): HA 4.127 4.127 4.076 0.051
RESID 41 (E): CA 56.800 56.800 57.972 -1.172
RESID 41 (E): CB 29.063 29.063 29.978 -0.915
RESID 41 (E): H 8.657 8.657 8.524 0.133
RESID 42 (K): N 116.887 116.887 120.254 -3.367
RESID 42 (K): HA 3.792 3.792 4.182 -0.390
RESID 42 (K): CA 57.700 57.700 57.968 -0.268
RESID 42 (K): CB 30.800 30.800 32.585 -1.785
RESID 42 (K): H 8.468 8.468 8.401 0.067
RESID 43 (R): N 115.559 115.559 114.871 0.688
RESID 43 (R): HA 4.226 4.226 4.609 -0.383
RESID 43 (R): CA 56.000 56.000 55.647 0.353
RESID 43 (R): CB 29.800 29.800 31.629 -1.829
RESID 43 (R): H 8.165 8.165 8.010 0.155
RESID 44 (N): N 117.868 117.868 118.939 -1.071
RESID 44 (N): HA 4.881 4.881 4.619 0.262
RESID 44 (N): CA 52.400 52.400 54.084 -1.684
RESID 44 (N): CB 39.200 39.200 39.278 -0.078
RESID 44 (N): H 7.983 7.983 7.895 0.088
RESID 45 (L): N 125.712 125.712 120.329 5.383
RESID 45 (L): HA 4.306 4.306 4.584 -0.278
RESID 45 (L): CA 55.100 55.100 53.708 1.392
RESID 45 (L): CB 43.067 43.067 45.898 -2.830
RESID 45 (L): H 8.193 8.193 8.338 -0.145
RESID 46 (Q): N 120.613 120.613 119.489 1.124
RESID 46 (Q): HA 4.665 4.665 4.660 0.005
RESID 46 (Q): CA 54.000 54.000 54.125 -0.125
RESID 46 (Q): CB 32.961 32.961 33.858 -0.897
RESID 46 (Q): H 8.425 8.425 8.850 -0.425
RESID 47 (C): N 122.193 122.193 121.773 0.420
RESID 47 (C): HA 4.803 4.803 4.920 -0.117
RESID 47 (C): CA 54.700 54.700 58.587 -3.886
RESID 47 (C): CB 38.000 38.000 27.575 10.425
RESID 47 (C): H 9.198 9.198 8.948 0.250
RESID 48 (I): N 129.093 129.093 125.611 3.482
RESID 48 (I): HA 4.300 4.300 4.646 -0.346
RESID 48 (I): CA 60.200 60.200 59.932 0.268
RESID 48 (I): CB 38.100 38.100 40.409 -2.309
RESID 48 (I): H 8.696 8.696 8.740 -0.044
RESID 49 (C): N 126.279 126.279 124.169 2.110
RESID 49 (C): HA 5.267 5.267 4.505 0.762
RESID 49 (C): CA 51.387 51.387 59.149 -7.762
RESID 49 (C): CB 35.547 35.547 29.621 5.926
RESID 49 (C): H 8.555 8.555 8.952 -0.397
RESID 50 (D): N 122.491 122.491 118.141 4.350
RESID 50 (D): HA 5.463 5.463 4.927 0.536
RESID 50 (D): CA 52.100 52.100 53.902 -1.802
RESID 50 (D): CB 43.046 43.046 44.081 -1.035
RESID 50 (D): H 8.813 8.813 8.618 0.195
RESID 51 (Y): N 124.921 124.921 122.551 2.370
RESID 51 (Y): HA 4.200 4.200 4.764 -0.564
RESID 51 (Y): CA 59.100 59.100 57.105 1.995
RESID 51 (Y): CB 38.500 38.500 39.129 -0.629
RESID 51 (Y): H 9.633 9.633 8.057 1.576
RESID 52 (C): N 120.435 120.435 114.546 5.889
RESID 52 (C): HA 4.414 4.414 4.743 -0.329
RESID 52 (C): CA 54.800 54.800 57.922 -3.122
RESID 52 (C): CB 44.000 44.000 29.167 14.833
RESID 52 (C): H 9.550 9.550 7.731 1.819
RESID 53 (E): N 120.972 120.972 119.559 1.413
RESID 53 (E): HA 4.247 4.247 4.670 -0.423
RESID 53 (E): CA 55.300 55.300 55.808 -0.508
RESID 53 (E): CB 31.073 31.073 31.766 -0.693
RESID 53 (E): H 8.335 8.335 8.221 0.114
N HA C CA CB H
RESID 4 (C): -4.856 0.333 ----- -3.204 13.770 -0.303
RESID 5 (K): 0.325 0.934 ----- -1.899 0.418 0.079
RESID 6 (K): -2.493 0.249 ----- -0.205 1.338 0.963
RESID 7 (V): 2.799 -0.004 ----- 1.506 0.096 0.257
RESID 8 (Y): 0.374 0.070 ----- -3.885 -4.374 1.071
RESID 9 (E): 7.652 0.070 ----- -0.767 -1.018 0.190
RESID 10 (N): 1.369 -0.444 ----- 0.816 -1.978 0.986
RESID 11 (Y): -0.155 -0.485 ----- 2.017 -1.373 -0.980
RESID 12 (P): ----- -0.160 ----- -0.955 -2.161 -----
RESID 13 (V): 1.856 -0.008 ----- 0.356 -0.445 -0.166
RESID 14 (S): 1.081 -0.055 ----- -0.031 -1.322 -0.132
RESID 15 (K): 0.253 -0.223 ----- 0.469 -1.558 0.317
RESID 16 (C): -4.429 0.465 ----- -3.734 14.429 0.196
RESID 17 (Q): -2.001 0.185 ----- -1.676 -0.389 -0.279
RESID 18 (L): 1.097 -0.075 ----- 0.094 -0.177 -0.592
RESID 19 (A): -1.406 0.135 ----- -1.907 -0.542 -0.397
RESID 20 (N): 1.404 0.110 ----- -1.147 1.261 0.275
RESID 21 (Q): 1.573 -0.533 ----- 0.225 0.124 -0.175
RESID 22 (C): -0.919 0.209 ----- -5.697 12.064 0.517
RESID 23 (N): 0.578 -0.613 ----- 0.310 0.592 -0.162
RESID 24 (Y): -2.125 -0.206 ----- -0.209 -0.270 0.321
RESID 25 (D): 2.567 0.397 ----- 0.179 -1.627 0.773
RESID 26 (C): -0.519 -0.033 ----- -1.434 10.243 0.964
RESID 27 (K): 0.807 -0.118 ----- 1.354 0.272 -0.799
RESID 28 (L): -1.201 -0.105 ----- -0.311 -0.887 0.525
RESID 29 (D): -1.034 0.083 ----- -1.659 -1.303 0.497
RESID 30 (K): -4.786 0.343 ----- -3.425 -0.987 -0.955
RESID 31 (H): -0.840 0.250 ----- -0.667 -1.583 -0.622
RESID 32 (A): 0.059 0.321 ----- -0.845 -1.015 0.456
RESID 33 (R): -3.270 0.124 ----- -0.799 -0.320 -0.095
RESID 34 (S): -0.034 -0.466 ----- 0.266 -2.059 0.186
RESID 35 (G): 0.461 ----- ----- 0.835 ----- 0.221
RESID 36 (E): -2.952 -0.542 ----- 0.278 -1.822 -0.359
RESID 37 (C): 2.446 1.024 ----- -2.211 17.125 0.396
RESID 38 (F): -0.300 -0.150 ----- 0.543 -0.523 -0.196
RESID 39 (Y): -0.635 -0.097 ----- 0.254 -0.062 0.080
RESID 40 (K): 0.977 -0.382 ----- 0.841 -1.724 -0.092
RESID 41 (E): 1.331 0.051 ----- -1.172 -0.915 0.133
RESID 42 (K): -3.367 -0.390 ----- -0.268 -1.785 0.067
RESID 43 (R): 0.688 -0.383 ----- 0.353 -1.829 0.155
RESID 44 (N): -1.071 0.262 ----- -1.684 -0.078 0.088
RESID 45 (L): 5.383 -0.278 ----- 1.392 -2.830 -0.145
RESID 46 (Q): 1.124 0.005 ----- -0.125 -0.897 -0.425
RESID 47 (C): 0.420 -0.117 ----- -3.886 10.425 0.250
RESID 48 (I): 3.482 -0.346 ----- 0.268 -2.309 -0.044
RESID 49 (C): 2.110 0.762 ----- -7.762 5.926 -0.397
RESID 50 (D): 4.350 0.536 ----- -1.802 -1.035 0.195
RESID 51 (Y): 2.370 -0.564 ----- 1.995 -0.629 1.576
RESID 52 (C): 5.889 -0.329 ----- -3.122 14.833 1.819
RESID 53 (E): 1.413 -0.423 ----- -0.508 -0.693 0.114
DATA CS_STAT_INFO N RMS: 2.570 ppm Count: 49 Average Difference: -0.364 +/- 2.570 ppm
DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 52 Average Difference: 0.009 +/- 0.376 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: 2.071 ppm Count: 51 Average Difference: 0.822 +/- 1.920 ppm
DATA CS_STAT_INFO CB RMS: 5.273 ppm Count: 50 Average Difference: -1.185 +/- 5.190 ppm
DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 50 Average Difference: -0.136 +/- 0.566 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 3.938 0.332
RESID 3 (K): CA 57.211 57.211 57.379 -0.168
RESID 3 (K): CB 32.322 32.322 29.910 2.412
RESID 3 (K): H 8.214 8.214 8.327 -0.113
RESID 4 (C): N 116.570 116.570 116.434 0.136
RESID 4 (C): HA 4.694 4.694 4.293 0.401
RESID 4 (C): CA 56.772 56.772 59.905 -3.133
RESID 4 (C): CB 41.600 41.600 26.984 14.616
RESID 4 (C): H 8.430 8.430 8.387 0.043
RESID 5 (K): N 118.500 118.500 118.658 -0.158
RESID 5 (K): HA 5.502 5.502 4.493 1.009
RESID 5 (K): CA 54.566 54.566 56.103 -1.537
RESID 5 (K): CB 34.300 34.300 33.515 0.785
RESID 5 (K): H 7.965 7.965 7.729 0.236
RESID 6 (K): N 121.002 121.002 123.002 -2.000
RESID 6 (K): HA 4.713 4.713 4.512 0.201
RESID 6 (K): CA 55.000 55.000 55.232 -0.232
RESID 6 (K): CB 36.573 36.573 35.841 0.732
RESID 6 (K): H 8.980 8.980 8.056 0.924
RESID 7 (V): N 127.157 127.157 123.838 3.319
RESID 7 (V): HA 3.913 3.913 3.874 0.039
RESID 7 (V): CA 63.400 63.400 62.785 0.615
RESID 7 (V): CB 32.664 32.664 32.883 -0.219
RESID 7 (V): H 8.756 8.756 8.474 0.282
RESID 8 (Y): N 129.707 129.707 129.241 0.466
RESID 8 (Y): HA 4.383 4.383 4.343 0.040
RESID 8 (Y): CA 55.150 55.150 58.788 -3.638
RESID 8 (Y): CB 35.621 35.621 39.761 -4.140
RESID 8 (Y): H 9.160 9.160 8.176 0.984
RESID 9 (E): N 130.601 130.601 123.051 7.550
RESID 9 (E): HA 4.120 4.120 4.065 0.055
RESID 9 (E): CA 57.898 57.898 58.720 -0.822
RESID 9 (E): CB 29.013 29.013 30.070 -1.058
RESID 9 (E): H 8.964 8.964 8.904 0.060
RESID 10 (N): N 115.766 115.766 113.808 1.958
RESID 10 (N): HA 4.365 4.365 4.817 -0.452
RESID 10 (N): CA 54.200 54.200 53.395 0.805
RESID 10 (N): CB 36.960 36.960 38.397 -1.437
RESID 10 (N): H 9.232 9.232 8.253 0.979
RESID 11 (Y): N 122.267 122.267 121.990 0.277
RESID 11 (Y): HA 4.135 4.135 4.754 -0.619
RESID 11 (Y): CA 56.947 56.947 54.872 2.075
RESID 11 (Y): CB 39.105 39.105 39.757 -0.652
RESID 11 (Y): H 7.473 7.473 8.236 -0.763
RESID 12 (P): HA 4.432 4.432 4.542 -0.110
RESID 12 (P): CA 61.847 61.847 62.831 -0.984
RESID 12 (P): CB 30.250 30.250 32.512 -2.262
RESID 13 (V): N 123.595 123.595 125.270 -1.675
RESID 13 (V): HA 3.754 3.754 3.691 0.063
RESID 13 (V): CA 65.500 65.500 64.157 1.343
RESID 13 (V): CB 31.111 31.111 31.727 -0.616
RESID 13 (V): H 8.102 8.102 8.551 -0.449
RESID 14 (S): N 116.945 116.945 114.727 2.218
RESID 14 (S): HA 4.119 4.119 4.273 -0.154
RESID 14 (S): CA 61.050 61.050 61.623 -0.573
RESID 14 (S): CB 61.239 61.239 62.809 -1.570
RESID 14 (S): H 8.387 8.387 8.399 -0.012
RESID 15 (K): N 121.073 121.073 122.366 -1.293
RESID 15 (K): HA 4.069 4.069 4.185 -0.116
RESID 15 (K): CA 59.300 59.300 58.762 0.538
RESID 15 (K): CB 31.235 31.235 32.142 -0.907
RESID 15 (K): H 7.821 7.821 7.717 0.104
RESID 16 (C): N 115.469 115.469 118.680 -3.211
RESID 16 (C): HA 4.736 4.736 4.268 0.468
RESID 16 (C): CA 57.800 57.800 61.151 -3.351
RESID 16 (C): CB 40.254 40.254 25.921 14.333
RESID 16 (C): H 7.844 7.844 7.654 0.190
RESID 17 (Q): N 115.128 115.128 117.255 -2.127
RESID 17 (Q): HA 4.213 4.213 4.045 0.168
RESID 17 (Q): CA 56.100 56.100 57.610 -1.510
RESID 17 (Q): CB 28.600 28.600 28.961 -0.361
RESID 17 (Q): H 7.381 7.381 7.597 -0.216
RESID 18 (L): N 120.972 120.972 119.879 1.093
RESID 18 (L): HA 4.506 4.506 4.587 -0.081
RESID 18 (L): CA 53.300 53.300 53.190 0.110
RESID 18 (L): CB 42.094 42.094 42.361 -0.267
RESID 18 (L): H 7.286 7.286 7.886 -0.600
RESID 19 (A): N 127.694 127.694 129.067 -1.373
RESID 19 (A): HA 4.115 4.115 3.983 0.132
RESID 19 (A): CA 53.600 53.600 55.514 -1.914
RESID 19 (A): CB 17.900 17.900 18.424 -0.524
RESID 19 (A): H 8.556 8.556 8.958 -0.402
RESID 20 (N): N 116.006 116.006 114.673 1.333
RESID 20 (N): HA 4.628 4.628 4.508 0.120
RESID 20 (N): CA 54.700 54.700 55.897 -1.197
RESID 20 (N): CB 38.993 38.993 37.734 1.259
RESID 20 (N): H 9.044 9.044 8.769 0.275
RESID 21 (Q): N 122.731 122.731 121.110 1.621
RESID 21 (Q): HA 3.831 3.831 4.367 -0.536
RESID 21 (Q): CA 59.200 59.200 59.005 0.195
RESID 21 (Q): CB 29.090 29.090 28.989 0.101
RESID 21 (Q): H 7.662 7.662 7.870 -0.208
RESID 22 (C): N 118.925 118.925 119.955 -1.030
RESID 22 (C): HA 4.263 4.263 4.136 0.127
RESID 22 (C): CA 58.100 58.100 63.822 -5.722
RESID 22 (C): CB 38.500 38.500 26.445 12.056
RESID 22 (C): H 8.475 8.475 7.947 0.528
RESID 23 (N): N 118.714 118.714 118.031 0.683
RESID 23 (N): HA 3.806 3.806 4.426 -0.620
RESID 23 (N): CA 57.400 57.400 57.147 0.253
RESID 23 (N): CB 39.031 39.031 38.477 0.554
RESID 23 (N): H 7.972 7.972 8.205 -0.233
RESID 24 (Y): N 117.828 117.828 120.064 -2.236
RESID 24 (Y): HA 3.914 3.914 4.117 -0.203
RESID 24 (Y): CA 61.200 61.200 61.420 -0.220
RESID 24 (Y): CB 38.083 38.083 38.379 -0.296
RESID 24 (Y): H 8.107 8.107 7.769 0.338
RESID 25 (D): N 119.620 119.620 117.120 2.500
RESID 25 (D): HA 4.629 4.629 4.344 0.285
RESID 25 (D): CA 57.400 57.400 56.645 0.755
RESID 25 (D): CB 40.300 40.300 41.901 -1.601
RESID 25 (D): H 9.064 9.064 8.388 0.676
RESID 26 (C): N 120.031 120.031 120.453 -0.422
RESID 26 (C): HA 4.105 4.105 4.192 -0.087
RESID 26 (C): CA 60.200 60.200 61.618 -1.418
RESID 26 (C): CB 36.600 36.600 26.513 10.087
RESID 26 (C): H 9.280 9.280 8.328 0.952
RESID 27 (K): N 119.838 119.838 119.014 0.824
RESID 27 (K): HA 4.104 4.104 4.228 -0.124
RESID 27 (K): CA 59.300 59.300 58.045 1.255
RESID 27 (K): CB 32.200 32.200 32.060 0.140
RESID 27 (K): H 7.646 7.646 8.446 -0.800
RESID 28 (L): N 119.791 119.791 120.994 -1.203
RESID 28 (L): HA 4.035 4.035 4.052 -0.017
RESID 28 (L): CA 57.200 57.200 57.494 -0.294
RESID 28 (L): CB 41.992 41.992 42.890 -0.898
RESID 28 (L): H 8.257 8.257 7.730 0.527
RESID 29 (D): N 116.737 116.737 118.983 -2.246
RESID 29 (D): HA 4.476 4.476 4.435 0.041
RESID 29 (D): CA 55.597 55.597 56.479 -0.882
RESID 29 (D): CB 40.300 40.300 41.650 -1.350
RESID 29 (D): H 8.977 8.977 8.542 0.435
RESID 30 (K): N 111.907 111.907 116.368 -4.461
RESID 30 (K): HA 4.481 4.481 4.288 0.193
RESID 30 (K): CA 52.979 52.979 56.391 -3.412
RESID 30 (K): CB 31.484 31.484 32.910 -1.426
RESID 30 (K): H 6.618 6.618 7.630 -1.012
RESID 31 (H): N 112.966 112.966 113.526 -0.560
RESID 31 (H): HA 4.542 4.542 4.308 0.234
RESID 31 (H): CA 55.900 55.900 56.964 -1.064
RESID 31 (H): CB 25.467 25.467 26.680 -1.213
RESID 31 (H): H 7.013 7.013 7.639 -0.626
RESID 32 (A): N 120.001 120.001 120.614 -0.613
RESID 32 (A): HA 4.055 4.055 3.906 0.149
RESID 32 (A): CA 50.400 50.400 51.494 -1.094
RESID 32 (A): CB 18.900 18.900 19.982 -1.082
RESID 32 (A): H 7.644 7.644 7.282 0.362
RESID 33 (R): N 116.588 116.588 120.388 -3.800
RESID 33 (R): HA 4.137 4.137 4.028 0.109
RESID 33 (R): CA 57.898 57.898 58.777 -0.879
RESID 33 (R): CB 30.387 30.387 30.659 -0.272
RESID 33 (R): H 8.254 8.254 8.301 -0.047
RESID 34 (S): N 109.178 109.178 109.713 -0.535
RESID 34 (S): HA 4.593 4.593 5.056 -0.463
RESID 34 (S): CA 57.500 57.500 57.144 0.356
RESID 34 (S): CB 64.825 64.825 67.288 -2.463
RESID 34 (S): H 7.989 7.989 7.558 0.431
RESID 35 (G): N 107.345 107.345 106.948 0.397
RESID 35 (G): CA 46.700 46.700 45.890 0.810
RESID 35 (G): H 8.633 8.633 8.514 0.119
RESID 36 (E): N 118.288 118.288 122.399 -4.111
RESID 36 (E): HA 4.292 4.292 4.811 -0.519
RESID 36 (E): CA 55.200 55.200 54.567 0.633
RESID 36 (E): CB 32.664 32.664 34.492 -1.828
RESID 36 (E): H 8.236 8.236 8.687 -0.451
RESID 37 (C): N 120.776 120.776 118.903 1.873
RESID 37 (C): HA 6.003 6.003 5.121 0.882
RESID 37 (C): CA 56.200 56.200 58.462 -2.262
RESID 37 (C): CB 45.700 45.700 28.628 17.072
RESID 37 (C): H 8.856 8.856 8.648 0.208
RESID 38 (F): N 121.520 121.520 121.873 -0.353
RESID 38 (F): HA 4.687 4.687 4.859 -0.172
RESID 38 (F): CA 56.500 56.500 55.675 0.825
RESID 38 (F): CB 43.013 43.013 42.540 0.473
RESID 38 (F): H 9.082 9.082 9.192 -0.110
RESID 39 (Y): N 122.581 122.581 122.333 0.248
RESID 39 (Y): HA 4.612 4.612 4.706 -0.094
RESID 39 (Y): CA 57.800 57.800 57.236 0.564
RESID 39 (Y): CB 38.100 38.100 37.945 0.155
RESID 39 (Y): H 8.683 8.683 8.594 0.089
RESID 40 (K): N 126.022 126.022 125.393 0.629
RESID 40 (K): HA 4.319 4.319 4.574 -0.255
RESID 40 (K): CA 55.700 55.700 55.142 0.558
RESID 40 (K): CB 32.800 32.800 34.150 -1.350
RESID 40 (K): H 8.319 8.319 8.444 -0.125
RESID 41 (E): N 120.017 120.017 117.888 2.129
RESID 41 (E): HA 4.127 4.127 4.101 0.026
RESID 41 (E): CA 56.800 56.800 58.017 -1.217
RESID 41 (E): CB 29.063 29.063 28.974 0.089
RESID 41 (E): H 8.657 8.657 8.556 0.101
RESID 42 (K): N 116.887 116.887 121.201 -4.314
RESID 42 (K): HA 3.792 3.792 4.257 -0.465
RESID 42 (K): CA 57.700 57.700 58.005 -0.305
RESID 42 (K): CB 30.800 30.800 32.524 -1.724
RESID 42 (K): H 8.468 8.468 8.310 0.158
RESID 43 (R): N 115.559 115.559 116.861 -1.302
RESID 43 (R): HA 4.226 4.226 4.483 -0.257
RESID 43 (R): CA 56.000 56.000 55.901 0.099
RESID 43 (R): CB 29.800 29.800 30.650 -0.850
RESID 43 (R): H 8.165 8.165 8.110 0.055
RESID 44 (N): N 117.868 117.868 119.397 -1.529
RESID 44 (N): HA 4.881 4.881 4.612 0.269
RESID 44 (N): CA 52.400 52.400 54.032 -1.632
RESID 44 (N): CB 39.200 39.200 39.113 0.087
RESID 44 (N): H 7.983 7.983 7.855 0.128
RESID 45 (L): N 125.712 125.712 121.214 4.498
RESID 45 (L): HA 4.306 4.306 4.638 -0.332
RESID 45 (L): CA 55.100 55.100 53.701 1.399
RESID 45 (L): CB 43.067 43.067 45.825 -2.758
RESID 45 (L): H 8.193 8.193 8.396 -0.203
RESID 46 (Q): N 120.613 120.613 119.508 1.105
RESID 46 (Q): HA 4.665 4.665 4.672 -0.007
RESID 46 (Q): CA 54.000 54.000 54.361 -0.361
RESID 46 (Q): CB 32.961 32.961 33.906 -0.945
RESID 46 (Q): H 8.425 8.425 8.832 -0.407
RESID 47 (C): N 122.193 122.193 121.111 1.082
RESID 47 (C): HA 4.803 4.803 4.873 -0.070
RESID 47 (C): CA 54.700 54.700 58.627 -3.927
RESID 47 (C): CB 38.000 38.000 27.888 10.112
RESID 47 (C): H 9.198 9.198 8.947 0.251
RESID 48 (I): N 129.093 129.093 125.637 3.456
RESID 48 (I): HA 4.300 4.300 4.641 -0.341
RESID 48 (I): CA 60.200 60.200 59.742 0.458
RESID 48 (I): CB 38.100 38.100 40.545 -2.446
RESID 48 (I): H 8.696 8.696 8.959 -0.263
RESID 49 (C): N 126.279 126.279 124.587 1.692
RESID 49 (C): HA 5.267 5.267 4.429 0.838
RESID 49 (C): CA 51.387 51.387 58.965 -7.578
RESID 49 (C): CB 35.547 35.547 29.421 6.126
RESID 49 (C): H 8.555 8.555 8.943 -0.388
RESID 50 (D): N 122.491 122.491 119.045 3.446
RESID 50 (D): HA 5.463 5.463 4.868 0.595
RESID 50 (D): CA 52.100 52.100 53.828 -1.728
RESID 50 (D): CB 43.046 43.046 44.158 -1.113
RESID 50 (D): H 8.813 8.813 8.494 0.319
RESID 51 (Y): N 124.921 124.921 121.995 2.926
RESID 51 (Y): HA 4.200 4.200 4.823 -0.623
RESID 51 (Y): CA 59.100 59.100 57.826 1.274
RESID 51 (Y): CB 38.500 38.500 39.341 -0.841
RESID 51 (Y): H 9.633 9.633 8.050 1.583
RESID 52 (C): N 120.435 120.435 116.417 4.018
RESID 52 (C): HA 4.414 4.414 4.731 -0.317
RESID 52 (C): CA 54.800 54.800 58.263 -3.463
RESID 52 (C): CB 44.000 44.000 30.970 13.030
RESID 52 (C): H 9.550 9.550 8.186 1.364
RESID 53 (E): N 120.972 120.972 120.074 0.898
RESID 53 (E): HA 4.247 4.247 4.558 -0.311
RESID 53 (E): CA 55.300 55.300 55.777 -0.477
RESID 53 (E): CB 31.073 31.073 30.570 0.503
RESID 53 (E): H 8.335 8.335 8.472 -0.137
N HA C CA CB H
RESID 4 (C): 0.136 0.401 ----- -3.133 14.616 0.043
RESID 5 (K): -0.158 1.009 ----- -1.537 0.785 0.236
RESID 6 (K): -2.000 0.201 ----- -0.232 0.732 0.924
RESID 7 (V): 3.319 0.039 ----- 0.615 -0.219 0.282
RESID 8 (Y): 0.466 0.040 ----- -3.638 -4.140 0.984
RESID 9 (E): 7.550 0.055 ----- -0.822 -1.058 0.060
RESID 10 (N): 1.958 -0.452 ----- 0.805 -1.437 0.979
RESID 11 (Y): 0.277 -0.619 ----- 2.075 -0.652 -0.763
RESID 12 (P): ----- -0.110 ----- -0.984 -2.262 -----
RESID 13 (V): -1.675 0.063 ----- 1.343 -0.616 -0.449
RESID 14 (S): 2.218 -0.154 ----- -0.573 -1.570 -0.012
RESID 15 (K): -1.293 -0.116 ----- 0.538 -0.907 0.104
RESID 16 (C): -3.211 0.468 ----- -3.351 14.333 0.190
RESID 17 (Q): -2.127 0.168 ----- -1.510 -0.361 -0.216
RESID 18 (L): 1.093 -0.081 ----- 0.110 -0.267 -0.600
RESID 19 (A): -1.373 0.132 ----- -1.914 -0.524 -0.402
RESID 20 (N): 1.333 0.120 ----- -1.197 1.259 0.275
RESID 21 (Q): 1.621 -0.536 ----- 0.195 0.101 -0.208
RESID 22 (C): -1.030 0.127 ----- -5.722 12.056 0.528
RESID 23 (N): 0.683 -0.620 ----- 0.253 0.554 -0.233
RESID 24 (Y): -2.236 -0.203 ----- -0.220 -0.296 0.338
RESID 25 (D): 2.500 0.285 ----- 0.755 -1.601 0.676
RESID 26 (C): -0.422 -0.087 ----- -1.418 10.087 0.952
RESID 27 (K): 0.824 -0.124 ----- 1.255 0.140 -0.800
RESID 28 (L): -1.203 -0.017 ----- -0.294 -0.898 0.527
RESID 29 (D): -2.246 0.041 ----- -0.882 -1.350 0.435
RESID 30 (K): -4.461 0.193 ----- -3.412 -1.426 -1.012
RESID 31 (H): -0.560 0.234 ----- -1.064 -1.213 -0.626
RESID 32 (A): -0.613 0.149 ----- -1.094 -1.082 0.362
RESID 33 (R): -3.800 0.109 ----- -0.879 -0.272 -0.047
RESID 34 (S): -0.535 -0.463 ----- 0.356 -2.463 0.431
RESID 35 (G): 0.397 ----- ----- 0.810 ----- 0.119
RESID 36 (E): -4.111 -0.519 ----- 0.633 -1.828 -0.451
RESID 37 (C): 1.873 0.882 ----- -2.262 17.072 0.208
RESID 38 (F): -0.353 -0.172 ----- 0.825 0.473 -0.110
RESID 39 (Y): 0.248 -0.094 ----- 0.564 0.155 0.089
RESID 40 (K): 0.629 -0.255 ----- 0.558 -1.350 -0.125
RESID 41 (E): 2.129 0.026 ----- -1.217 0.089 0.101
RESID 42 (K): -4.314 -0.465 ----- -0.305 -1.724 0.158
RESID 43 (R): -1.302 -0.257 ----- 0.099 -0.850 0.055
RESID 44 (N): -1.529 0.269 ----- -1.632 0.087 0.128
RESID 45 (L): 4.498 -0.332 ----- 1.399 -2.758 -0.203
RESID 46 (Q): 1.105 -0.007 ----- -0.361 -0.945 -0.407
RESID 47 (C): 1.082 -0.070 ----- -3.927 10.112 0.251
RESID 48 (I): 3.456 -0.341 ----- 0.458 -2.446 -0.263
RESID 49 (C): 1.692 0.838 ----- -7.578 6.126 -0.388
RESID 50 (D): 3.446 0.595 ----- -1.728 -1.113 0.319
RESID 51 (Y): 2.926 -0.623 ----- 1.274 -0.841 1.583
RESID 52 (C): 4.018 -0.317 ----- -3.463 13.030 1.364
RESID 53 (E): 0.898 -0.311 ----- -0.477 0.503 -0.137
DATA CS_STAT_INFO N RMS: 2.418 ppm Count: 49 Average Difference: -0.241 +/- 2.431 ppm
DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 52 Average Difference: 0.008 +/- 0.374 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: 2.029 ppm Count: 51 Average Difference: 0.825 +/- 1.872 ppm
DATA CS_STAT_INFO CB RMS: 5.192 ppm Count: 50 Average Difference: -1.325 +/- 5.071 ppm
DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 50 Average Difference: -0.103 +/- 0.533 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.177 0.093
RESID 3 (K): CA 57.211 57.211 58.157 -0.946
RESID 3 (K): CB 32.322 32.322 32.728 -0.406
RESID 3 (K): H 8.214 8.214 8.416 -0.202
RESID 4 (C): N 116.570 116.570 115.053 1.517
RESID 4 (C): HA 4.694 4.694 4.342 0.352
RESID 4 (C): CA 56.772 56.772 60.166 -3.394
RESID 4 (C): CB 41.600 41.600 25.833 15.767
RESID 4 (C): H 8.430 8.430 8.446 -0.016
RESID 5 (K): N 118.500 118.500 118.388 0.112
RESID 5 (K): HA 5.502 5.502 4.571 0.931
RESID 5 (K): CA 54.566 54.566 56.140 -1.574
RESID 5 (K): CB 34.300 34.300 33.793 0.507
RESID 5 (K): H 7.965 7.965 7.561 0.404
RESID 6 (K): N 121.002 121.002 121.898 -0.896
RESID 6 (K): HA 4.713 4.713 4.516 0.197
RESID 6 (K): CA 55.000 55.000 55.270 -0.270
RESID 6 (K): CB 36.573 36.573 35.406 1.167
RESID 6 (K): H 8.980 8.980 7.954 1.026
RESID 7 (V): N 127.157 127.157 123.782 3.375
RESID 7 (V): HA 3.913 3.913 3.943 -0.030
RESID 7 (V): CA 63.400 63.400 61.696 1.704
RESID 7 (V): CB 32.664 32.664 32.740 -0.076
RESID 7 (V): H 8.756 8.756 8.512 0.244
RESID 8 (Y): N 129.707 129.707 129.915 -0.208
RESID 8 (Y): HA 4.383 4.383 4.295 0.088
RESID 8 (Y): CA 55.150 55.150 59.131 -3.981
RESID 8 (Y): CB 35.621 35.621 40.002 -4.381
RESID 8 (Y): H 9.160 9.160 8.181 0.979
RESID 9 (E): N 130.601 130.601 123.010 7.591
RESID 9 (E): HA 4.120 4.120 4.059 0.061
RESID 9 (E): CA 57.898 57.898 58.932 -1.034
RESID 9 (E): CB 29.013 29.013 30.007 -0.994
RESID 9 (E): H 8.964 8.964 8.747 0.217
RESID 10 (N): N 115.766 115.766 114.397 1.369
RESID 10 (N): HA 4.365 4.365 4.812 -0.447
RESID 10 (N): CA 54.200 54.200 53.368 0.832
RESID 10 (N): CB 36.960 36.960 38.894 -1.934
RESID 10 (N): H 9.232 9.232 8.319 0.913
RESID 11 (Y): N 122.267 122.267 122.362 -0.095
RESID 11 (Y): HA 4.135 4.135 4.640 -0.505
RESID 11 (Y): CA 56.947 56.947 54.929 2.018
RESID 11 (Y): CB 39.105 39.105 40.455 -1.350
RESID 11 (Y): H 7.473 7.473 8.471 -0.998
RESID 12 (P): HA 4.432 4.432 4.594 -0.162
RESID 12 (P): CA 61.847 61.847 62.578 -0.731
RESID 12 (P): CB 30.250 30.250 32.596 -2.346
RESID 13 (V): N 123.595 123.595 124.903 -1.308
RESID 13 (V): HA 3.754 3.754 3.691 0.063
RESID 13 (V): CA 65.500 65.500 65.240 0.260
RESID 13 (V): CB 31.111 31.111 31.783 -0.672
RESID 13 (V): H 8.102 8.102 8.558 -0.456
RESID 14 (S): N 116.945 116.945 114.505 2.440
RESID 14 (S): HA 4.119 4.119 4.233 -0.114
RESID 14 (S): CA 61.050 61.050 60.819 0.231
RESID 14 (S): CB 61.239 61.239 62.790 -1.551
RESID 14 (S): H 8.387 8.387 8.406 -0.019
RESID 15 (K): N 121.073 121.073 120.180 0.893
RESID 15 (K): HA 4.069 4.069 4.286 -0.217
RESID 15 (K): CA 59.300 59.300 58.622 0.678
RESID 15 (K): CB 31.235 31.235 32.856 -1.621
RESID 15 (K): H 7.821 7.821 7.402 0.419
RESID 16 (C): N 115.469 115.469 119.508 -4.039
RESID 16 (C): HA 4.736 4.736 4.288 0.448
RESID 16 (C): CA 57.800 57.800 61.465 -3.665
RESID 16 (C): CB 40.254 40.254 25.862 14.392
RESID 16 (C): H 7.844 7.844 7.620 0.224
RESID 17 (Q): N 115.128 115.128 117.150 -2.022
RESID 17 (Q): HA 4.213 4.213 4.033 0.180
RESID 17 (Q): CA 56.100 56.100 57.660 -1.560
RESID 17 (Q): CB 28.600 28.600 28.986 -0.386
RESID 17 (Q): H 7.381 7.381 7.700 -0.319
RESID 18 (L): N 120.972 120.972 119.372 1.600
RESID 18 (L): HA 4.506 4.506 4.577 -0.071
RESID 18 (L): CA 53.300 53.300 53.249 0.051
RESID 18 (L): CB 42.094 42.094 42.629 -0.535
RESID 18 (L): H 7.286 7.286 7.797 -0.511
RESID 19 (A): N 127.694 127.694 128.893 -1.199
RESID 19 (A): HA 4.115 4.115 4.016 0.099
RESID 19 (A): CA 53.600 53.600 55.774 -2.174
RESID 19 (A): CB 17.900 17.900 18.491 -0.591
RESID 19 (A): H 8.556 8.556 8.972 -0.416
RESID 20 (N): N 116.006 116.006 114.224 1.782
RESID 20 (N): HA 4.628 4.628 4.436 0.192
RESID 20 (N): CA 54.700 54.700 55.814 -1.114
RESID 20 (N): CB 38.993 38.993 37.535 1.458
RESID 20 (N): H 9.044 9.044 8.809 0.235
RESID 21 (Q): N 122.731 122.731 120.380 2.351
RESID 21 (Q): HA 3.831 3.831 4.270 -0.439
RESID 21 (Q): CA 59.200 59.200 59.083 0.117
RESID 21 (Q): CB 29.090 29.090 28.733 0.357
RESID 21 (Q): H 7.662 7.662 7.363 0.299
RESID 22 (C): N 118.925 118.925 120.075 -1.150
RESID 22 (C): HA 4.263 4.263 4.054 0.209
RESID 22 (C): CA 58.100 58.100 63.764 -5.664
RESID 22 (C): CB 38.500 38.500 26.414 12.086
RESID 22 (C): H 8.475 8.475 7.914 0.561
RESID 23 (N): N 118.714 118.714 118.275 0.439
RESID 23 (N): HA 3.806 3.806 4.394 -0.588
RESID 23 (N): CA 57.400 57.400 57.201 0.199
RESID 23 (N): CB 39.031 39.031 38.523 0.508
RESID 23 (N): H 7.972 7.972 8.394 -0.422
RESID 24 (Y): N 117.828 117.828 120.008 -2.180
RESID 24 (Y): HA 3.914 3.914 4.094 -0.180
RESID 24 (Y): CA 61.200 61.200 61.377 -0.177
RESID 24 (Y): CB 38.083 38.083 38.325 -0.242
RESID 24 (Y): H 8.107 8.107 7.850 0.257
RESID 25 (D): N 119.620 119.620 117.094 2.526
RESID 25 (D): HA 4.629 4.629 4.224 0.405
RESID 25 (D): CA 57.400 57.400 57.310 0.090
RESID 25 (D): CB 40.300 40.300 41.916 -1.616
RESID 25 (D): H 9.064 9.064 8.299 0.765
RESID 26 (C): N 120.031 120.031 120.415 -0.384
RESID 26 (C): HA 4.105 4.105 4.179 -0.074
RESID 26 (C): CA 60.200 60.200 61.596 -1.396
RESID 26 (C): CB 36.600 36.600 26.410 10.191
RESID 26 (C): H 9.280 9.280 8.308 0.972
RESID 27 (K): N 119.838 119.838 118.970 0.868
RESID 27 (K): HA 4.104 4.104 4.200 -0.096
RESID 27 (K): CA 59.300 59.300 57.959 1.341
RESID 27 (K): CB 32.200 32.200 32.001 0.199
RESID 27 (K): H 7.646 7.646 8.449 -0.803
RESID 28 (L): N 119.791 119.791 121.085 -1.294
RESID 28 (L): HA 4.035 4.035 4.222 -0.187
RESID 28 (L): CA 57.200 57.200 57.662 -0.462
RESID 28 (L): CB 41.992 41.992 42.866 -0.874
RESID 28 (L): H 8.257 8.257 7.842 0.415
RESID 29 (D): N 116.737 116.737 119.435 -2.698
RESID 29 (D): HA 4.476 4.476 4.631 -0.155
RESID 29 (D): CA 55.597 55.597 56.336 -0.739
RESID 29 (D): CB 40.300 40.300 41.426 -1.126
RESID 29 (D): H 8.977 8.977 8.498 0.479
RESID 30 (K): N 111.907 111.907 116.864 -4.957
RESID 30 (K): HA 4.481 4.481 4.339 0.142
RESID 30 (K): CA 52.979 52.979 56.527 -3.548
RESID 30 (K): CB 31.484 31.484 33.197 -1.713
RESID 30 (K): H 6.618 6.618 7.749 -1.131
RESID 31 (H): N 112.966 112.966 115.896 -2.930
RESID 31 (H): HA 4.542 4.542 4.299 0.243
RESID 31 (H): CA 55.900 55.900 56.766 -0.866
RESID 31 (H): CB 25.467 25.467 28.216 -2.749
RESID 31 (H): H 7.013 7.013 8.001 -0.988
RESID 32 (A): N 120.001 120.001 120.214 -0.213
RESID 32 (A): HA 4.055 4.055 3.987 0.067
RESID 32 (A): CA 50.400 50.400 51.786 -1.386
RESID 32 (A): CB 18.900 18.900 19.727 -0.827
RESID 32 (A): H 7.644 7.644 7.354 0.290
RESID 33 (R): N 116.588 116.588 120.560 -3.972
RESID 33 (R): HA 4.137 4.137 3.993 0.144
RESID 33 (R): CA 57.898 57.898 59.083 -1.185
RESID 33 (R): CB 30.387 30.387 30.699 -0.312
RESID 33 (R): H 8.254 8.254 8.427 -0.173
RESID 34 (S): N 109.178 109.178 108.587 0.591
RESID 34 (S): HA 4.593 4.593 4.893 -0.300
RESID 34 (S): CA 57.500 57.500 57.015 0.485
RESID 34 (S): CB 64.825 64.825 67.026 -2.201
RESID 34 (S): H 7.989 7.989 7.530 0.459
RESID 35 (G): N 107.345 107.345 106.751 0.594
RESID 35 (G): CA 46.700 46.700 45.829 0.871
RESID 35 (G): H 8.633 8.633 8.101 0.532
RESID 36 (E): N 118.288 118.288 120.857 -2.569
RESID 36 (E): HA 4.292 4.292 4.842 -0.550
RESID 36 (E): CA 55.200 55.200 54.864 0.336
RESID 36 (E): CB 32.664 32.664 34.677 -2.013
RESID 36 (E): H 8.236 8.236 8.910 -0.674
RESID 37 (C): N 120.776 120.776 118.773 2.003
RESID 37 (C): HA 6.003 6.003 5.002 1.001
RESID 37 (C): CA 56.200 56.200 58.260 -2.060
RESID 37 (C): CB 45.700 45.700 28.457 17.242
RESID 37 (C): H 8.856 8.856 8.659 0.197
RESID 38 (F): N 121.520 121.520 121.805 -0.285
RESID 38 (F): HA 4.687 4.687 4.854 -0.167
RESID 38 (F): CA 56.500 56.500 55.740 0.760
RESID 38 (F): CB 43.013 43.013 42.514 0.499
RESID 38 (F): H 9.082 9.082 9.188 -0.106
RESID 39 (Y): N 122.581 122.581 122.155 0.426
RESID 39 (Y): HA 4.612 4.612 4.711 -0.099
RESID 39 (Y): CA 57.800 57.800 57.265 0.535
RESID 39 (Y): CB 38.100 38.100 37.930 0.170
RESID 39 (Y): H 8.683 8.683 8.620 0.063
RESID 40 (K): N 126.022 126.022 125.381 0.641
RESID 40 (K): HA 4.319 4.319 4.583 -0.264
RESID 40 (K): CA 55.700 55.700 55.112 0.588
RESID 40 (K): CB 32.800 32.800 34.167 -1.367
RESID 40 (K): H 8.319 8.319 8.449 -0.130
RESID 41 (E): N 120.017 120.017 117.736 2.281
RESID 41 (E): HA 4.127 4.127 4.103 0.024
RESID 41 (E): CA 56.800 56.800 58.058 -1.258
RESID 41 (E): CB 29.063 29.063 28.898 0.165
RESID 41 (E): H 8.657 8.657 8.566 0.091
RESID 42 (K): N 116.887 116.887 121.210 -4.323
RESID 42 (K): HA 3.792 3.792 4.202 -0.410
RESID 42 (K): CA 57.700 57.700 58.055 -0.355
RESID 42 (K): CB 30.800 30.800 32.558 -1.758
RESID 42 (K): H 8.468 8.468 8.320 0.148
RESID 43 (R): N 115.559 115.559 116.667 -1.108
RESID 43 (R): HA 4.226 4.226 4.429 -0.203
RESID 43 (R): CA 56.000 56.000 55.966 0.034
RESID 43 (R): CB 29.800 29.800 30.971 -1.171
RESID 43 (R): H 8.165 8.165 7.998 0.167
RESID 44 (N): N 117.868 117.868 118.691 -0.823
RESID 44 (N): HA 4.881 4.881 4.615 0.266
RESID 44 (N): CA 52.400 52.400 54.274 -1.874
RESID 44 (N): CB 39.200 39.200 39.209 -0.009
RESID 44 (N): H 7.983 7.983 7.959 0.024
RESID 45 (L): N 125.712 125.712 121.070 4.642
RESID 45 (L): HA 4.306 4.306 4.539 -0.233
RESID 45 (L): CA 55.100 55.100 53.774 1.326
RESID 45 (L): CB 43.067 43.067 45.306 -2.239
RESID 45 (L): H 8.193 8.193 8.088 0.105
RESID 46 (Q): N 120.613 120.613 119.601 1.012
RESID 46 (Q): HA 4.665 4.665 4.665 -0.000
RESID 46 (Q): CA 54.000 54.000 54.112 -0.112
RESID 46 (Q): CB 32.961 32.961 34.006 -1.045
RESID 46 (Q): H 8.425 8.425 8.664 -0.239
RESID 47 (C): N 122.193 122.193 121.080 1.113
RESID 47 (C): HA 4.803 4.803 5.002 -0.199
RESID 47 (C): CA 54.700 54.700 58.580 -3.880
RESID 47 (C): CB 38.000 38.000 27.866 10.133
RESID 47 (C): H 9.198 9.198 8.926 0.272
RESID 48 (I): N 129.093 129.093 125.479 3.614
RESID 48 (I): HA 4.300 4.300 4.683 -0.383
RESID 48 (I): CA 60.200 60.200 59.742 0.458
RESID 48 (I): CB 38.100 38.100 40.679 -2.579
RESID 48 (I): H 8.696 8.696 9.036 -0.340
RESID 49 (C): N 126.279 126.279 124.699 1.580
RESID 49 (C): HA 5.267 5.267 4.447 0.820
RESID 49 (C): CA 51.387 51.387 59.043 -7.656
RESID 49 (C): CB 35.547 35.547 29.263 6.284
RESID 49 (C): H 8.555 8.555 8.974 -0.419
RESID 50 (D): N 122.491 122.491 119.481 3.010
RESID 50 (D): HA 5.463 5.463 4.910 0.553
RESID 50 (D): CA 52.100 52.100 53.910 -1.810
RESID 50 (D): CB 43.046 43.046 44.482 -1.436
RESID 50 (D): H 8.813 8.813 8.492 0.321
RESID 51 (Y): N 124.921 124.921 120.203 4.718
RESID 51 (Y): HA 4.200 4.200 4.789 -0.589
RESID 51 (Y): CA 59.100 59.100 57.634 1.466
RESID 51 (Y): CB 38.500 38.500 39.532 -1.032
RESID 51 (Y): H 9.633 9.633 8.519 1.114
RESID 52 (C): N 120.435 120.435 117.590 2.845
RESID 52 (C): HA 4.414 4.414 4.752 -0.338
RESID 52 (C): CA 54.800 54.800 58.158 -3.358
RESID 52 (C): CB 44.000 44.000 30.383 13.617
RESID 52 (C): H 9.550 9.550 8.148 1.402
RESID 53 (E): N 120.972 120.972 119.992 0.980
RESID 53 (E): HA 4.247 4.247 4.682 -0.435
RESID 53 (E): CA 55.300 55.300 55.485 -0.185
RESID 53 (E): CB 31.073 31.073 30.858 0.214
RESID 53 (E): H 8.335 8.335 8.174 0.161
N HA C CA CB H
RESID 4 (C): 1.517 0.352 ----- -3.394 15.767 -0.016
RESID 5 (K): 0.112 0.931 ----- -1.574 0.507 0.404
RESID 6 (K): -0.896 0.197 ----- -0.270 1.167 1.026
RESID 7 (V): 3.375 -0.030 ----- 1.704 -0.076 0.244
RESID 8 (Y): -0.208 0.088 ----- -3.981 -4.381 0.979
RESID 9 (E): 7.591 0.061 ----- -1.034 -0.994 0.217
RESID 10 (N): 1.369 -0.447 ----- 0.832 -1.934 0.913
RESID 11 (Y): -0.095 -0.505 ----- 2.018 -1.350 -0.998
RESID 12 (P): ----- -0.162 ----- -0.731 -2.346 -----
RESID 13 (V): -1.308 0.063 ----- 0.260 -0.672 -0.456
RESID 14 (S): 2.440 -0.114 ----- 0.231 -1.551 -0.019
RESID 15 (K): 0.893 -0.217 ----- 0.678 -1.621 0.419
RESID 16 (C): -4.039 0.448 ----- -3.665 14.392 0.224
RESID 17 (Q): -2.022 0.180 ----- -1.560 -0.386 -0.319
RESID 18 (L): 1.600 -0.071 ----- 0.051 -0.535 -0.511
RESID 19 (A): -1.199 0.099 ----- -2.174 -0.591 -0.416
RESID 20 (N): 1.782 0.192 ----- -1.114 1.458 0.235
RESID 21 (Q): 2.351 -0.439 ----- 0.117 0.357 0.299
RESID 22 (C): -1.150 0.209 ----- -5.664 12.086 0.561
RESID 23 (N): 0.439 -0.588 ----- 0.199 0.508 -0.422
RESID 24 (Y): -2.180 -0.180 ----- -0.177 -0.242 0.257
RESID 25 (D): 2.526 0.405 ----- 0.090 -1.616 0.765
RESID 26 (C): -0.384 -0.074 ----- -1.396 10.191 0.972
RESID 27 (K): 0.868 -0.096 ----- 1.341 0.199 -0.803
RESID 28 (L): -1.294 -0.187 ----- -0.462 -0.874 0.415
RESID 29 (D): -2.698 -0.155 ----- -0.739 -1.126 0.479
RESID 30 (K): -4.957 0.142 ----- -3.548 -1.713 -1.131
RESID 31 (H): -2.930 0.243 ----- -0.866 -2.749 -0.988
RESID 32 (A): -0.213 0.067 ----- -1.386 -0.827 0.290
RESID 33 (R): -3.972 0.144 ----- -1.185 -0.312 -0.173
RESID 34 (S): 0.591 -0.300 ----- 0.485 -2.201 0.459
RESID 35 (G): 0.594 ----- ----- 0.871 ----- 0.532
RESID 36 (E): -2.569 -0.550 ----- 0.336 -2.013 -0.674
RESID 37 (C): 2.003 1.001 ----- -2.060 17.242 0.197
RESID 38 (F): -0.285 -0.167 ----- 0.760 0.499 -0.106
RESID 39 (Y): 0.426 -0.099 ----- 0.535 0.170 0.063
RESID 40 (K): 0.641 -0.264 ----- 0.588 -1.367 -0.130
RESID 41 (E): 2.281 0.024 ----- -1.258 0.165 0.091
RESID 42 (K): -4.323 -0.410 ----- -0.355 -1.758 0.148
RESID 43 (R): -1.108 -0.203 ----- 0.034 -1.171 0.167
RESID 44 (N): -0.823 0.266 ----- -1.874 -0.009 0.024
RESID 45 (L): 4.642 -0.233 ----- 1.326 -2.239 0.105
RESID 46 (Q): 1.012 -0.000 ----- -0.112 -1.045 -0.239
RESID 47 (C): 1.113 -0.199 ----- -3.880 10.133 0.272
RESID 48 (I): 3.614 -0.383 ----- 0.458 -2.579 -0.340
RESID 49 (C): 1.580 0.820 ----- -7.656 6.284 -0.419
RESID 50 (D): 3.010 0.553 ----- -1.810 -1.436 0.321
RESID 51 (Y): 4.718 -0.589 ----- 1.466 -1.032 1.114
RESID 52 (C): 2.845 -0.338 ----- -3.358 13.617 1.402
RESID 53 (E): 0.980 -0.435 ----- -0.185 0.214 0.161
DATA CS_STAT_INFO N RMS: 2.493 ppm Count: 49 Average Difference: -0.373 +/- 2.491 ppm
DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 52 Average Difference: 0.018 +/- 0.364 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: 51 Average Difference: 0.863 +/- 1.908 ppm
DATA CS_STAT_INFO CB RMS: 5.329 ppm Count: 50 Average Difference: -1.236 +/- 5.236 ppm
DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 50 Average Difference: -0.108 +/- 0.554 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.203 0.067
RESID 3 (K): CA 57.211 57.211 56.879 0.332
RESID 3 (K): CB 32.322 32.322 32.993 -0.671
RESID 3 (K): H 8.214 8.214 8.044 0.170
RESID 4 (C): N 116.570 116.570 117.870 -1.300
RESID 4 (C): HA 4.694 4.694 4.347 0.347
RESID 4 (C): CA 56.772 56.772 59.950 -3.178
RESID 4 (C): CB 41.600 41.600 27.099 14.501
RESID 4 (C): H 8.430 8.430 8.455 -0.025
RESID 5 (K): N 118.500 118.500 118.124 0.376
RESID 5 (K): HA 5.502 5.502 4.534 0.968
RESID 5 (K): CA 54.566 54.566 56.293 -1.727
RESID 5 (K): CB 34.300 34.300 33.784 0.516
RESID 5 (K): H 7.965 7.965 7.848 0.117
RESID 6 (K): N 121.002 121.002 121.900 -0.898
RESID 6 (K): HA 4.713 4.713 4.507 0.206
RESID 6 (K): CA 55.000 55.000 55.155 -0.155
RESID 6 (K): CB 36.573 36.573 35.308 1.265
RESID 6 (K): H 8.980 8.980 7.890 1.090
RESID 7 (V): N 127.157 127.157 124.365 2.792
RESID 7 (V): HA 3.913 3.913 3.858 0.055
RESID 7 (V): CA 63.400 63.400 62.526 0.875
RESID 7 (V): CB 32.664 32.664 32.658 0.006
RESID 7 (V): H 8.756 8.756 8.551 0.205
RESID 8 (Y): N 129.707 129.707 129.424 0.283
RESID 8 (Y): HA 4.383 4.383 4.345 0.038
RESID 8 (Y): CA 55.150 55.150 58.553 -3.403
RESID 8 (Y): CB 35.621 35.621 39.610 -3.989
RESID 8 (Y): H 9.160 9.160 8.143 1.017
RESID 9 (E): N 130.601 130.601 122.919 7.682
RESID 9 (E): HA 4.120 4.120 4.069 0.051
RESID 9 (E): CA 57.898 57.898 58.831 -0.933
RESID 9 (E): CB 29.013 29.013 30.034 -1.021
RESID 9 (E): H 8.964 8.964 8.923 0.041
RESID 10 (N): N 115.766 115.766 114.428 1.338
RESID 10 (N): HA 4.365 4.365 4.802 -0.437
RESID 10 (N): CA 54.200 54.200 53.274 0.926
RESID 10 (N): CB 36.960 36.960 38.963 -2.003
RESID 10 (N): H 9.232 9.232 8.178 1.054
RESID 11 (Y): N 122.267 122.267 121.462 0.805
RESID 11 (Y): HA 4.135 4.135 4.648 -0.513
RESID 11 (Y): CA 56.947 56.947 54.968 1.979
RESID 11 (Y): CB 39.105 39.105 40.480 -1.375
RESID 11 (Y): H 7.473 7.473 8.433 -0.960
RESID 12 (P): HA 4.432 4.432 4.577 -0.145
RESID 12 (P): CA 61.847 61.847 62.783 -0.936
RESID 12 (P): CB 30.250 30.250 32.666 -2.416
RESID 13 (V): N 123.595 123.595 125.157 -1.562
RESID 13 (V): HA 3.754 3.754 3.645 0.109
RESID 13 (V): CA 65.500 65.500 65.304 0.196
RESID 13 (V): CB 31.111 31.111 31.911 -0.800
RESID 13 (V): H 8.102 8.102 8.599 -0.497
RESID 14 (S): N 116.945 116.945 115.218 1.727
RESID 14 (S): HA 4.119 4.119 4.220 -0.101
RESID 14 (S): CA 61.050 61.050 61.672 -0.622
RESID 14 (S): CB 61.239 61.239 62.921 -1.682
RESID 14 (S): H 8.387 8.387 8.372 0.015
RESID 15 (K): N 121.073 121.073 121.745 -0.672
RESID 15 (K): HA 4.069 4.069 4.174 -0.105
RESID 15 (K): CA 59.300 59.300 58.153 1.147
RESID 15 (K): CB 31.235 31.235 31.417 -0.182
RESID 15 (K): H 7.821 7.821 8.320 -0.499
RESID 16 (C): N 115.469 115.469 119.165 -3.696
RESID 16 (C): HA 4.736 4.736 4.293 0.443
RESID 16 (C): CA 57.800 57.800 61.145 -3.345
RESID 16 (C): CB 40.254 40.254 26.012 14.242
RESID 16 (C): H 7.844 7.844 7.645 0.199
RESID 17 (Q): N 115.128 115.128 117.199 -2.071
RESID 17 (Q): HA 4.213 4.213 4.042 0.171
RESID 17 (Q): CA 56.100 56.100 57.586 -1.486
RESID 17 (Q): CB 28.600 28.600 28.977 -0.376
RESID 17 (Q): H 7.381 7.381 7.493 -0.112
RESID 18 (L): N 120.972 120.972 120.173 0.799
RESID 18 (L): HA 4.506 4.506 4.632 -0.126
RESID 18 (L): CA 53.300 53.300 53.196 0.104
RESID 18 (L): CB 42.094 42.094 42.179 -0.085
RESID 18 (L): H 7.286 7.286 7.906 -0.620
RESID 19 (A): N 127.694 127.694 128.870 -1.176
RESID 19 (A): HA 4.115 4.115 3.995 0.120
RESID 19 (A): CA 53.600 53.600 55.438 -1.838
RESID 19 (A): CB 17.900 17.900 18.529 -0.629
RESID 19 (A): H 8.556 8.556 8.985 -0.429
RESID 20 (N): N 116.006 116.006 114.979 1.027
RESID 20 (N): HA 4.628 4.628 4.490 0.138
RESID 20 (N): CA 54.700 54.700 55.997 -1.297
RESID 20 (N): CB 38.993 38.993 37.958 1.035
RESID 20 (N): H 9.044 9.044 8.759 0.285
RESID 21 (Q): N 122.731 122.731 120.889 1.842
RESID 21 (Q): HA 3.831 3.831 4.322 -0.491
RESID 21 (Q): CA 59.200 59.200 59.174 0.026
RESID 21 (Q): CB 29.090 29.090 28.988 0.102
RESID 21 (Q): H 7.662 7.662 7.830 -0.168
RESID 22 (C): N 118.925 118.925 119.909 -0.984
RESID 22 (C): HA 4.263 4.263 4.148 0.115
RESID 22 (C): CA 58.100 58.100 63.813 -5.713
RESID 22 (C): CB 38.500 38.500 26.444 12.056
RESID 22 (C): H 8.475 8.475 7.931 0.544
RESID 23 (N): N 118.714 118.714 118.045 0.669
RESID 23 (N): HA 3.806 3.806 4.429 -0.623
RESID 23 (N): CA 57.400 57.400 57.153 0.247
RESID 23 (N): CB 39.031 39.031 38.479 0.552
RESID 23 (N): H 7.972 7.972 8.202 -0.230
RESID 24 (Y): N 117.828 117.828 120.085 -2.257
RESID 24 (Y): HA 3.914 3.914 4.106 -0.193
RESID 24 (Y): CA 61.200 61.200 61.406 -0.206
RESID 24 (Y): CB 38.083 38.083 38.371 -0.288
RESID 24 (Y): H 8.107 8.107 7.778 0.329
RESID 25 (D): N 119.620 119.620 117.071 2.549
RESID 25 (D): HA 4.629 4.629 4.319 0.310
RESID 25 (D): CA 57.400 57.400 56.816 0.584
RESID 25 (D): CB 40.300 40.300 41.884 -1.584
RESID 25 (D): H 9.064 9.064 8.368 0.696
RESID 26 (C): N 120.031 120.031 120.462 -0.431
RESID 26 (C): HA 4.105 4.105 4.215 -0.110
RESID 26 (C): CA 60.200 60.200 61.633 -1.433
RESID 26 (C): CB 36.600 36.600 26.530 10.070
RESID 26 (C): H 9.280 9.280 8.340 0.940
RESID 27 (K): N 119.838 119.838 118.981 0.857
RESID 27 (K): HA 4.104 4.104 4.184 -0.080
RESID 27 (K): CA 59.300 59.300 58.006 1.294
RESID 27 (K): CB 32.200 32.200 32.012 0.188
RESID 27 (K): H 7.646 7.646 8.451 -0.805
RESID 28 (L): N 119.791 119.791 121.359 -1.568
RESID 28 (L): HA 4.035 4.035 4.108 -0.073
RESID 28 (L): CA 57.200 57.200 57.439 -0.239
RESID 28 (L): CB 41.992 41.992 42.741 -0.749
RESID 28 (L): H 8.257 8.257 7.719 0.538
RESID 29 (D): N 116.737 116.737 118.999 -2.262
RESID 29 (D): HA 4.476 4.476 4.649 -0.173
RESID 29 (D): CA 55.597 55.597 56.719 -1.122
RESID 29 (D): CB 40.300 40.300 41.418 -1.118
RESID 29 (D): H 8.977 8.977 8.633 0.344
RESID 30 (K): N 111.907 111.907 116.437 -4.530
RESID 30 (K): HA 4.481 4.481 4.297 0.184
RESID 30 (K): CA 52.979 52.979 55.986 -3.007
RESID 30 (K): CB 31.484 31.484 32.858 -1.374
RESID 30 (K): H 6.618 6.618 7.820 -1.202
RESID 31 (H): N 112.966 112.966 115.844 -2.878
RESID 31 (H): HA 4.542 4.542 4.255 0.287
RESID 31 (H): CA 55.900 55.900 56.654 -0.753
RESID 31 (H): CB 25.467 25.467 28.349 -2.882
RESID 31 (H): H 7.013 7.013 7.855 -0.842
RESID 32 (A): N 120.001 120.001 119.606 0.395
RESID 32 (A): HA 4.055 4.055 3.749 0.306
RESID 32 (A): CA 50.400 50.400 51.648 -1.248
RESID 32 (A): CB 18.900 18.900 19.698 -0.798
RESID 32 (A): H 7.644 7.644 7.190 0.454
RESID 33 (R): N 116.588 116.588 119.779 -3.191
RESID 33 (R): HA 4.137 4.137 4.015 0.122
RESID 33 (R): CA 57.898 57.898 58.626 -0.728
RESID 33 (R): CB 30.387 30.387 30.669 -0.282
RESID 33 (R): H 8.254 8.254 8.337 -0.083
RESID 34 (S): N 109.178 109.178 109.704 -0.526
RESID 34 (S): HA 4.593 4.593 4.764 -0.171
RESID 34 (S): CA 57.500 57.500 57.341 0.159
RESID 34 (S): CB 64.825 64.825 66.950 -2.124
RESID 34 (S): H 7.989 7.989 7.852 0.137
RESID 35 (G): N 107.345 107.345 106.727 0.618
RESID 35 (G): CA 46.700 46.700 45.810 0.890
RESID 35 (G): H 8.633 8.633 8.653 -0.020
RESID 36 (E): N 118.288 118.288 121.930 -3.642
RESID 36 (E): HA 4.292 4.292 4.838 -0.546
RESID 36 (E): CA 55.200 55.200 54.696 0.504
RESID 36 (E): CB 32.664 32.664 34.824 -2.160
RESID 36 (E): H 8.236 8.236 9.091 -0.855
RESID 37 (C): N 120.776 120.776 118.965 1.811
RESID 37 (C): HA 6.003 6.003 5.123 0.880
RESID 37 (C): CA 56.200 56.200 58.482 -2.282
RESID 37 (C): CB 45.700 45.700 28.522 17.178
RESID 37 (C): H 8.856 8.856 8.671 0.185
RESID 38 (F): N 121.520 121.520 121.966 -0.446
RESID 38 (F): HA 4.687 4.687 4.859 -0.172
RESID 38 (F): CA 56.500 56.500 55.671 0.829
RESID 38 (F): CB 43.013 43.013 42.517 0.496
RESID 38 (F): H 9.082 9.082 9.160 -0.078
RESID 39 (Y): N 122.581 122.581 122.315 0.266
RESID 39 (Y): HA 4.612 4.612 4.706 -0.094
RESID 39 (Y): CA 57.800 57.800 57.258 0.542
RESID 39 (Y): CB 38.100 38.100 37.951 0.149
RESID 39 (Y): H 8.683 8.683 8.598 0.085
RESID 40 (K): N 126.022 126.022 125.399 0.623
RESID 40 (K): HA 4.319 4.319 4.581 -0.262
RESID 40 (K): CA 55.700 55.700 55.069 0.631
RESID 40 (K): CB 32.800 32.800 34.195 -1.395
RESID 40 (K): H 8.319 8.319 8.446 -0.127
RESID 41 (E): N 120.017 120.017 117.699 2.318
RESID 41 (E): HA 4.127 4.127 4.099 0.028
RESID 41 (E): CA 56.800 56.800 58.048 -1.248
RESID 41 (E): CB 29.063 29.063 28.954 0.109
RESID 41 (E): H 8.657 8.657 8.540 0.117
RESID 42 (K): N 116.887 116.887 121.254 -4.367
RESID 42 (K): HA 3.792 3.792 4.210 -0.418
RESID 42 (K): CA 57.700 57.700 58.096 -0.396
RESID 42 (K): CB 30.800 30.800 32.581 -1.781
RESID 42 (K): H 8.468 8.468 8.313 0.155
RESID 43 (R): N 115.559 115.559 116.638 -1.079
RESID 43 (R): HA 4.226 4.226 4.445 -0.219
RESID 43 (R): CA 56.000 56.000 55.985 0.015
RESID 43 (R): CB 29.800 29.800 30.995 -1.195
RESID 43 (R): H 8.165 8.165 8.112 0.053
RESID 44 (N): N 117.868 117.868 119.585 -1.717
RESID 44 (N): HA 4.881 4.881 4.655 0.226
RESID 44 (N): CA 52.400 52.400 53.755 -1.355
RESID 44 (N): CB 39.200 39.200 39.279 -0.078
RESID 44 (N): H 7.983 7.983 7.862 0.121
RESID 45 (L): N 125.712 125.712 120.868 4.844
RESID 45 (L): HA 4.306 4.306 4.638 -0.332
RESID 45 (L): CA 55.100 55.100 53.792 1.308
RESID 45 (L): CB 43.067 43.067 45.907 -2.840
RESID 45 (L): H 8.193 8.193 8.413 -0.220
RESID 46 (Q): N 120.613 120.613 119.470 1.143
RESID 46 (Q): HA 4.665 4.665 4.679 -0.014
RESID 46 (Q): CA 54.000 54.000 54.133 -0.133
RESID 46 (Q): CB 32.961 32.961 34.028 -1.067
RESID 46 (Q): H 8.425 8.425 8.779 -0.354
RESID 47 (C): N 122.193 122.193 121.091 1.102
RESID 47 (C): HA 4.803 4.803 5.001 -0.198
RESID 47 (C): CA 54.700 54.700 58.593 -3.893
RESID 47 (C): CB 38.000 38.000 27.773 10.226
RESID 47 (C): H 9.198 9.198 8.942 0.256
RESID 48 (I): N 129.093 129.093 125.460 3.633
RESID 48 (I): HA 4.300 4.300 4.626 -0.326
RESID 48 (I): CA 60.200 60.200 59.794 0.406
RESID 48 (I): CB 38.100 38.100 40.361 -2.261
RESID 48 (I): H 8.696 8.696 8.870 -0.174
RESID 49 (C): N 126.279 126.279 124.272 2.007
RESID 49 (C): HA 5.267 5.267 4.497 0.770
RESID 49 (C): CA 51.387 51.387 59.080 -7.693
RESID 49 (C): CB 35.547 35.547 29.639 5.908
RESID 49 (C): H 8.555 8.555 8.926 -0.371
RESID 50 (D): N 122.491 122.491 118.109 4.382
RESID 50 (D): HA 5.463 5.463 4.904 0.559
RESID 50 (D): CA 52.100 52.100 53.879 -1.779
RESID 50 (D): CB 43.046 43.046 44.226 -1.180
RESID 50 (D): H 8.813 8.813 8.608 0.205
RESID 51 (Y): N 124.921 124.921 122.280 2.641
RESID 51 (Y): HA 4.200 4.200 4.833 -0.633
RESID 51 (Y): CA 59.100 59.100 57.032 2.068
RESID 51 (Y): CB 38.500 38.500 39.139 -0.639
RESID 51 (Y): H 9.633 9.633 8.013 1.620
RESID 52 (C): N 120.435 120.435 113.403 7.032
RESID 52 (C): HA 4.414 4.414 4.726 -0.312
RESID 52 (C): CA 54.800 54.800 58.187 -3.387
RESID 52 (C): CB 44.000 44.000 29.463 14.537
RESID 52 (C): H 9.550 9.550 7.780 1.770
RESID 53 (E): N 120.972 120.972 120.928 0.044
RESID 53 (E): HA 4.247 4.247 4.473 -0.226
RESID 53 (E): CA 55.300 55.300 54.946 0.354
RESID 53 (E): CB 31.073 31.073 32.234 -1.161
RESID 53 (E): H 8.335 8.335 8.107 0.228
N HA C CA CB H
RESID 4 (C): -1.300 0.347 ----- -3.178 14.501 -0.025
RESID 5 (K): 0.376 0.968 ----- -1.727 0.516 0.117
RESID 6 (K): -0.898 0.206 ----- -0.155 1.265 1.090
RESID 7 (V): 2.792 0.055 ----- 0.875 0.006 0.205
RESID 8 (Y): 0.283 0.038 ----- -3.403 -3.989 1.017
RESID 9 (E): 7.682 0.051 ----- -0.933 -1.021 0.041
RESID 10 (N): 1.338 -0.437 ----- 0.926 -2.003 1.054
RESID 11 (Y): 0.805 -0.513 ----- 1.979 -1.375 -0.960
RESID 12 (P): ----- -0.145 ----- -0.936 -2.416 -----
RESID 13 (V): -1.562 0.109 ----- 0.196 -0.800 -0.497
RESID 14 (S): 1.727 -0.101 ----- -0.622 -1.682 0.015
RESID 15 (K): -0.672 -0.105 ----- 1.147 -0.182 -0.499
RESID 16 (C): -3.696 0.443 ----- -3.345 14.242 0.199
RESID 17 (Q): -2.071 0.171 ----- -1.486 -0.376 -0.112
RESID 18 (L): 0.799 -0.126 ----- 0.104 -0.085 -0.620
RESID 19 (A): -1.176 0.120 ----- -1.838 -0.629 -0.429
RESID 20 (N): 1.027 0.138 ----- -1.297 1.035 0.285
RESID 21 (Q): 1.842 -0.491 ----- 0.026 0.102 -0.168
RESID 22 (C): -0.984 0.115 ----- -5.713 12.056 0.544
RESID 23 (N): 0.669 -0.623 ----- 0.247 0.552 -0.230
RESID 24 (Y): -2.257 -0.193 ----- -0.206 -0.288 0.329
RESID 25 (D): 2.549 0.310 ----- 0.584 -1.584 0.696
RESID 26 (C): -0.431 -0.110 ----- -1.433 10.070 0.940
RESID 27 (K): 0.857 -0.080 ----- 1.294 0.188 -0.805
RESID 28 (L): -1.568 -0.073 ----- -0.239 -0.749 0.538
RESID 29 (D): -2.262 -0.173 ----- -1.122 -1.118 0.344
RESID 30 (K): -4.530 0.184 ----- -3.007 -1.374 -1.202
RESID 31 (H): -2.878 0.287 ----- -0.753 -2.882 -0.842
RESID 32 (A): 0.395 0.306 ----- -1.248 -0.798 0.454
RESID 33 (R): -3.191 0.122 ----- -0.728 -0.282 -0.083
RESID 34 (S): -0.526 -0.171 ----- 0.159 -2.124 0.137
RESID 35 (G): 0.618 ----- ----- 0.890 ----- -0.020
RESID 36 (E): -3.642 -0.546 ----- 0.504 -2.160 -0.855
RESID 37 (C): 1.811 0.880 ----- -2.282 17.178 0.185
RESID 38 (F): -0.446 -0.172 ----- 0.829 0.496 -0.078
RESID 39 (Y): 0.266 -0.094 ----- 0.542 0.149 0.085
RESID 40 (K): 0.623 -0.262 ----- 0.631 -1.395 -0.127
RESID 41 (E): 2.318 0.028 ----- -1.248 0.109 0.117
RESID 42 (K): -4.367 -0.418 ----- -0.396 -1.781 0.155
RESID 43 (R): -1.079 -0.219 ----- 0.015 -1.195 0.053
RESID 44 (N): -1.717 0.226 ----- -1.355 -0.078 0.121
RESID 45 (L): 4.844 -0.332 ----- 1.308 -2.840 -0.220
RESID 46 (Q): 1.143 -0.014 ----- -0.133 -1.067 -0.354
RESID 47 (C): 1.102 -0.198 ----- -3.893 10.226 0.256
RESID 48 (I): 3.633 -0.326 ----- 0.406 -2.261 -0.174
RESID 49 (C): 2.007 0.770 ----- -7.693 5.908 -0.371
RESID 50 (D): 4.382 0.559 ----- -1.779 -1.180 0.205
RESID 51 (Y): 2.641 -0.633 ----- 2.068 -0.639 1.620
RESID 52 (C): 7.032 -0.312 ----- -3.387 14.537 1.770
RESID 53 (E): 0.044 -0.226 ----- 0.354 -1.161 0.228
DATA CS_STAT_INFO N RMS: 2.588 ppm Count: 49 Average Difference: -0.293 +/- 2.598 ppm
DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 52 Average Difference: 0.006 +/- 0.356 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: 2.022 ppm Count: 51 Average Difference: 0.787 +/- 1.882 ppm
DATA CS_STAT_INFO CB RMS: 5.275 ppm Count: 50 Average Difference: -1.219 +/- 5.184 ppm
DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 50 Average Difference: -0.086 +/- 0.599 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.372 -0.102
RESID 3 (K): CA 57.211 57.211 56.689 0.522
RESID 3 (K): CB 32.322 32.322 32.505 -0.183
RESID 3 (K): H 8.214 8.214 8.151 0.063
RESID 4 (C): N 116.570 116.570 118.307 -1.737
RESID 4 (C): HA 4.694 4.694 4.271 0.423
RESID 4 (C): CA 56.772 56.772 60.673 -3.901
RESID 4 (C): CB 41.600 41.600 26.603 14.997
RESID 4 (C): H 8.430 8.430 8.437 -0.007
RESID 5 (K): N 118.500 118.500 118.049 0.451
RESID 5 (K): HA 5.502 5.502 4.538 0.964
RESID 5 (K): CA 54.566 54.566 56.262 -1.696
RESID 5 (K): CB 34.300 34.300 33.759 0.541
RESID 5 (K): H 7.965 7.965 7.911 0.054
RESID 6 (K): N 121.002 121.002 121.267 -0.265
RESID 6 (K): HA 4.713 4.713 4.538 0.175
RESID 6 (K): CA 55.000 55.000 55.239 -0.239
RESID 6 (K): CB 36.573 36.573 35.702 0.871
RESID 6 (K): H 8.980 8.980 7.926 1.054
RESID 7 (V): N 127.157 127.157 123.147 4.010
RESID 7 (V): HA 3.913 3.913 4.012 -0.099
RESID 7 (V): CA 63.400 63.400 62.076 1.324
RESID 7 (V): CB 32.664 32.664 32.913 -0.249
RESID 7 (V): H 8.756 8.756 8.539 0.217
RESID 8 (Y): N 129.707 129.707 130.151 -0.444
RESID 8 (Y): HA 4.383 4.383 4.241 0.142
RESID 8 (Y): CA 55.150 55.150 58.742 -3.592
RESID 8 (Y): CB 35.621 35.621 39.548 -3.928
RESID 8 (Y): H 9.160 9.160 8.224 0.936
RESID 9 (E): N 130.601 130.601 123.023 7.578
RESID 9 (E): HA 4.120 4.120 4.070 0.050
RESID 9 (E): CA 57.898 57.898 58.969 -1.071
RESID 9 (E): CB 29.013 29.013 29.952 -0.939
RESID 9 (E): H 8.964 8.964 8.704 0.260
RESID 10 (N): N 115.766 115.766 114.490 1.276
RESID 10 (N): HA 4.365 4.365 4.830 -0.465
RESID 10 (N): CA 54.200 54.200 53.226 0.974
RESID 10 (N): CB 36.960 36.960 38.590 -1.630
RESID 10 (N): H 9.232 9.232 8.445 0.787
RESID 11 (Y): N 122.267 122.267 122.880 -0.613
RESID 11 (Y): HA 4.135 4.135 4.713 -0.578
RESID 11 (Y): CA 56.947 56.947 54.848 2.099
RESID 11 (Y): CB 39.105 39.105 39.762 -0.657
RESID 11 (Y): H 7.473 7.473 8.338 -0.865
RESID 12 (P): HA 4.432 4.432 4.555 -0.123
RESID 12 (P): CA 61.847 61.847 62.543 -0.696
RESID 12 (P): CB 30.250 30.250 33.110 -2.860
RESID 13 (V): N 123.595 123.595 124.010 -0.415
RESID 13 (V): HA 3.754 3.754 3.649 0.105
RESID 13 (V): CA 65.500 65.500 65.698 -0.198
RESID 13 (V): CB 31.111 31.111 31.960 -0.849
RESID 13 (V): H 8.102 8.102 8.611 -0.509
RESID 14 (S): N 116.945 116.945 113.834 3.111
RESID 14 (S): HA 4.119 4.119 4.229 -0.110
RESID 14 (S): CA 61.050 61.050 61.100 -0.050
RESID 14 (S): CB 61.239 61.239 62.697 -1.458
RESID 14 (S): H 8.387 8.387 8.367 0.020
RESID 15 (K): N 121.073 121.073 120.525 0.548
RESID 15 (K): HA 4.069 4.069 4.211 -0.142
RESID 15 (K): CA 59.300 59.300 59.036 0.264
RESID 15 (K): CB 31.235 31.235 32.825 -1.590
RESID 15 (K): H 7.821 7.821 7.415 0.406
RESID 16 (C): N 115.469 115.469 119.351 -3.882
RESID 16 (C): HA 4.736 4.736 4.285 0.451
RESID 16 (C): CA 57.800 57.800 61.577 -3.777
RESID 16 (C): CB 40.254 40.254 25.849 14.405
RESID 16 (C): H 7.844 7.844 7.753 0.091
RESID 17 (Q): N 115.128 115.128 117.174 -2.046
RESID 17 (Q): HA 4.213 4.213 4.033 0.180
RESID 17 (Q): CA 56.100 56.100 57.897 -1.797
RESID 17 (Q): CB 28.600 28.600 29.024 -0.424
RESID 17 (Q): H 7.381 7.381 7.641 -0.260
RESID 18 (L): N 120.972 120.972 119.743 1.229
RESID 18 (L): HA 4.506 4.506 4.657 -0.151
RESID 18 (L): CA 53.300 53.300 53.075 0.225
RESID 18 (L): CB 42.094 42.094 41.999 0.095
RESID 18 (L): H 7.286 7.286 7.979 -0.693
RESID 19 (A): N 127.694 127.694 129.584 -1.890
RESID 19 (A): HA 4.115 4.115 3.942 0.173
RESID 19 (A): CA 53.600 53.600 55.503 -1.903
RESID 19 (A): CB 17.900 17.900 18.404 -0.504
RESID 19 (A): H 8.556 8.556 8.992 -0.436
RESID 20 (N): N 116.006 116.006 114.611 1.395
RESID 20 (N): HA 4.628 4.628 4.476 0.152
RESID 20 (N): CA 54.700 54.700 55.965 -1.265
RESID 20 (N): CB 38.993 38.993 37.995 0.998
RESID 20 (N): H 9.044 9.044 8.738 0.306
RESID 21 (Q): N 122.731 122.731 120.479 2.252
RESID 21 (Q): HA 3.831 3.831 4.357 -0.526
RESID 21 (Q): CA 59.200 59.200 58.853 0.347
RESID 21 (Q): CB 29.090 29.090 29.191 -0.101
RESID 21 (Q): H 7.662 7.662 7.980 -0.318
RESID 22 (C): N 118.925 118.925 120.774 -1.849
RESID 22 (C): HA 4.263 4.263 4.066 0.197
RESID 22 (C): CA 58.100 58.100 63.657 -5.557
RESID 22 (C): CB 38.500 38.500 26.398 12.102
RESID 22 (C): H 8.475 8.475 8.215 0.260
RESID 23 (N): N 118.714 118.714 117.869 0.845
RESID 23 (N): HA 3.806 3.806 4.375 -0.569
RESID 23 (N): CA 57.400 57.400 57.191 0.209
RESID 23 (N): CB 39.031 39.031 38.401 0.630
RESID 23 (N): H 7.972 7.972 8.198 -0.226
RESID 24 (Y): N 117.828 117.828 119.611 -1.783
RESID 24 (Y): HA 3.914 3.914 4.119 -0.205
RESID 24 (Y): CA 61.200 61.200 61.417 -0.217
RESID 24 (Y): CB 38.083 38.083 38.361 -0.278
RESID 24 (Y): H 8.107 8.107 7.707 0.400
RESID 25 (D): N 119.620 119.620 117.153 2.467
RESID 25 (D): HA 4.629 4.629 4.286 0.343
RESID 25 (D): CA 57.400 57.400 57.349 0.051
RESID 25 (D): CB 40.300 40.300 42.045 -1.746
RESID 25 (D): H 9.064 9.064 8.245 0.819
RESID 26 (C): N 120.031 120.031 120.615 -0.584
RESID 26 (C): HA 4.105 4.105 4.124 -0.019
RESID 26 (C): CA 60.200 60.200 61.628 -1.428
RESID 26 (C): CB 36.600 36.600 26.334 10.266
RESID 26 (C): H 9.280 9.280 8.420 0.860
RESID 27 (K): N 119.838 119.838 118.930 0.908
RESID 27 (K): HA 4.104 4.104 4.237 -0.133
RESID 27 (K): CA 59.300 59.300 58.002 1.298
RESID 27 (K): CB 32.200 32.200 32.067 0.133
RESID 27 (K): H 7.646 7.646 8.449 -0.803
RESID 28 (L): N 119.791 119.791 120.905 -1.114
RESID 28 (L): HA 4.035 4.035 4.130 -0.095
RESID 28 (L): CA 57.200 57.200 57.435 -0.235
RESID 28 (L): CB 41.992 41.992 42.925 -0.933
RESID 28 (L): H 8.257 8.257 7.775 0.482
RESID 29 (D): N 116.737 116.737 117.901 -1.164
RESID 29 (D): HA 4.476 4.476 4.417 0.059
RESID 29 (D): CA 55.597 55.597 57.288 -1.691
RESID 29 (D): CB 40.300 40.300 41.548 -1.248
RESID 29 (D): H 8.977 8.977 8.501 0.476
RESID 30 (K): N 111.907 111.907 116.484 -4.577
RESID 30 (K): HA 4.481 4.481 4.182 0.299
RESID 30 (K): CA 52.979 52.979 56.331 -3.352
RESID 30 (K): CB 31.484 31.484 32.651 -1.167
RESID 30 (K): H 6.618 6.618 7.577 -0.959
RESID 31 (H): N 112.966 112.966 114.007 -1.041
RESID 31 (H): HA 4.542 4.542 4.285 0.257
RESID 31 (H): CA 55.900 55.900 56.803 -0.903
RESID 31 (H): CB 25.467 25.467 26.903 -1.436
RESID 31 (H): H 7.013 7.013 7.553 -0.540
RESID 32 (A): N 120.001 120.001 119.751 0.250
RESID 32 (A): HA 4.055 4.055 3.842 0.213
RESID 32 (A): CA 50.400 50.400 51.480 -1.080
RESID 32 (A): CB 18.900 18.900 19.722 -0.822
RESID 32 (A): H 7.644 7.644 7.329 0.315
RESID 33 (R): N 116.588 116.588 120.664 -4.076
RESID 33 (R): HA 4.137 4.137 3.997 0.140
RESID 33 (R): CA 57.898 57.898 59.155 -1.257
RESID 33 (R): CB 30.387 30.387 30.688 -0.301
RESID 33 (R): H 8.254 8.254 8.423 -0.169
RESID 34 (S): N 109.178 109.178 108.488 0.690
RESID 34 (S): HA 4.593 4.593 5.101 -0.508
RESID 34 (S): CA 57.500 57.500 57.160 0.341
RESID 34 (S): CB 64.825 64.825 67.150 -2.325
RESID 34 (S): H 7.989 7.989 7.605 0.384
RESID 35 (G): N 107.345 107.345 106.717 0.628
RESID 35 (G): CA 46.700 46.700 45.750 0.950
RESID 35 (G): H 8.633 8.633 8.115 0.518
RESID 36 (E): N 118.288 118.288 121.015 -2.727
RESID 36 (E): HA 4.292 4.292 4.811 -0.519
RESID 36 (E): CA 55.200 55.200 54.336 0.864
RESID 36 (E): CB 32.664 32.664 33.834 -1.170
RESID 36 (E): H 8.236 8.236 8.523 -0.287
RESID 37 (C): N 120.776 120.776 118.186 2.590
RESID 37 (C): HA 6.003 6.003 4.848 1.155
RESID 37 (C): CA 56.200 56.200 58.356 -2.156
RESID 37 (C): CB 45.700 45.700 27.758 17.942
RESID 37 (C): H 8.856 8.856 8.531 0.325
RESID 38 (F): N 121.520 121.520 123.251 -1.731
RESID 38 (F): HA 4.687 4.687 4.789 -0.102
RESID 38 (F): CA 56.500 56.500 55.717 0.783
RESID 38 (F): CB 43.013 43.013 43.590 -0.577
RESID 38 (F): H 9.082 9.082 9.249 -0.167
RESID 39 (Y): N 122.581 122.581 123.604 -1.023
RESID 39 (Y): HA 4.612 4.612 4.706 -0.094
RESID 39 (Y): CA 57.800 57.800 57.231 0.569
RESID 39 (Y): CB 38.100 38.100 38.078 0.022
RESID 39 (Y): H 8.683 8.683 8.471 0.212
RESID 40 (K): N 126.022 126.022 125.364 0.658
RESID 40 (K): HA 4.319 4.319 4.600 -0.281
RESID 40 (K): CA 55.700 55.700 54.739 0.961
RESID 40 (K): CB 32.800 32.800 34.487 -1.687
RESID 40 (K): H 8.319 8.319 8.402 -0.083
RESID 41 (E): N 120.017 120.017 117.936 2.081
RESID 41 (E): HA 4.127 4.127 4.091 0.036
RESID 41 (E): CA 56.800 56.800 57.963 -1.163
RESID 41 (E): CB 29.063 29.063 29.219 -0.156
RESID 41 (E): H 8.657 8.657 8.599 0.058
RESID 42 (K): N 116.887 116.887 121.017 -4.130
RESID 42 (K): HA 3.792 3.792 4.147 -0.355
RESID 42 (K): CA 57.700 57.700 58.139 -0.439
RESID 42 (K): CB 30.800 30.800 32.467 -1.667
RESID 42 (K): H 8.468 8.468 8.425 0.043
RESID 43 (R): N 115.559 115.559 115.453 0.106
RESID 43 (R): HA 4.226 4.226 4.533 -0.307
RESID 43 (R): CA 56.000 56.000 55.472 0.528
RESID 43 (R): CB 29.800 29.800 31.075 -1.275
RESID 43 (R): H 8.165 8.165 8.368 -0.203
RESID 44 (N): N 117.868 117.868 118.745 -0.877
RESID 44 (N): HA 4.881 4.881 4.634 0.247
RESID 44 (N): CA 52.400 52.400 53.947 -1.547
RESID 44 (N): CB 39.200 39.200 39.236 -0.036
RESID 44 (N): H 7.983 7.983 8.254 -0.271
RESID 45 (L): N 125.712 125.712 121.417 4.295
RESID 45 (L): HA 4.306 4.306 4.625 -0.319
RESID 45 (L): CA 55.100 55.100 53.716 1.384
RESID 45 (L): CB 43.067 43.067 45.869 -2.802
RESID 45 (L): H 8.193 8.193 8.351 -0.158
RESID 46 (Q): N 120.613 120.613 119.426 1.187
RESID 46 (Q): HA 4.665 4.665 4.678 -0.013
RESID 46 (Q): CA 54.000 54.000 54.103 -0.103
RESID 46 (Q): CB 32.961 32.961 33.908 -0.948
RESID 46 (Q): H 8.425 8.425 8.769 -0.344
RESID 47 (C): N 122.193 122.193 122.486 -0.293
RESID 47 (C): HA 4.803 4.803 5.033 -0.230
RESID 47 (C): CA 54.700 54.700 58.534 -3.834
RESID 47 (C): CB 38.000 38.000 26.598 11.402
RESID 47 (C): H 9.198 9.198 8.877 0.321
RESID 48 (I): N 129.093 129.093 125.201 3.892
RESID 48 (I): HA 4.300 4.300 4.328 -0.028
RESID 48 (I): CA 60.200 60.200 60.032 0.168
RESID 48 (I): CB 38.100 38.100 38.150 -0.050
RESID 48 (I): H 8.696 8.696 8.169 0.527
RESID 49 (C): N 126.279 126.279 125.852 0.427
RESID 49 (C): HA 5.267 5.267 4.358 0.909
RESID 49 (C): CA 51.387 51.387 58.760 -7.372
RESID 49 (C): CB 35.547 35.547 29.797 5.750
RESID 49 (C): H 8.555 8.555 9.000 -0.445
RESID 50 (D): N 122.491 122.491 118.929 3.562
RESID 50 (D): HA 5.463 5.463 4.912 0.551
RESID 50 (D): CA 52.100 52.100 53.951 -1.851
RESID 50 (D): CB 43.046 43.046 44.814 -1.768
RESID 50 (D): H 8.813 8.813 8.504 0.309
RESID 51 (Y): N 124.921 124.921 120.517 4.404
RESID 51 (Y): HA 4.200 4.200 4.804 -0.604
RESID 51 (Y): CA 59.100 59.100 57.735 1.365
RESID 51 (Y): CB 38.500 38.500 39.355 -0.855
RESID 51 (Y): H 9.633 9.633 8.565 1.068
RESID 52 (C): N 120.435 120.435 117.181 3.254
RESID 52 (C): HA 4.414 4.414 4.751 -0.337
RESID 52 (C): CA 54.800 54.800 57.647 -2.847
RESID 52 (C): CB 44.000 44.000 31.050 12.950
RESID 52 (C): H 9.550 9.550 8.132 1.418
RESID 53 (E): N 120.972 120.972 118.426 2.546
RESID 53 (E): HA 4.247 4.247 4.649 -0.402
RESID 53 (E): CA 55.300 55.300 56.068 -0.768
RESID 53 (E): CB 31.073 31.073 31.213 -0.140
RESID 53 (E): H 8.335 8.335 8.405 -0.070
N HA C CA CB H
RESID 4 (C): -1.737 0.423 ----- -3.901 14.997 -0.007
RESID 5 (K): 0.451 0.964 ----- -1.696 0.541 0.054
RESID 6 (K): -0.265 0.175 ----- -0.239 0.871 1.054
RESID 7 (V): 4.010 -0.099 ----- 1.324 -0.249 0.217
RESID 8 (Y): -0.444 0.142 ----- -3.592 -3.928 0.936
RESID 9 (E): 7.578 0.050 ----- -1.071 -0.939 0.260
RESID 10 (N): 1.276 -0.465 ----- 0.974 -1.630 0.787
RESID 11 (Y): -0.613 -0.578 ----- 2.099 -0.657 -0.865
RESID 12 (P): ----- -0.123 ----- -0.696 -2.860 -----
RESID 13 (V): -0.415 0.105 ----- -0.198 -0.849 -0.509
RESID 14 (S): 3.111 -0.110 ----- -0.050 -1.458 0.020
RESID 15 (K): 0.548 -0.142 ----- 0.264 -1.590 0.406
RESID 16 (C): -3.882 0.451 ----- -3.777 14.405 0.091
RESID 17 (Q): -2.046 0.180 ----- -1.797 -0.424 -0.260
RESID 18 (L): 1.229 -0.151 ----- 0.225 0.095 -0.693
RESID 19 (A): -1.890 0.173 ----- -1.903 -0.504 -0.436
RESID 20 (N): 1.395 0.152 ----- -1.265 0.998 0.306
RESID 21 (Q): 2.252 -0.526 ----- 0.347 -0.101 -0.318
RESID 22 (C): -1.849 0.197 ----- -5.557 12.102 0.260
RESID 23 (N): 0.845 -0.569 ----- 0.209 0.630 -0.226
RESID 24 (Y): -1.783 -0.205 ----- -0.217 -0.278 0.400
RESID 25 (D): 2.467 0.343 ----- 0.051 -1.746 0.819
RESID 26 (C): -0.584 -0.019 ----- -1.428 10.266 0.860
RESID 27 (K): 0.908 -0.133 ----- 1.298 0.133 -0.803
RESID 28 (L): -1.114 -0.095 ----- -0.235 -0.933 0.482
RESID 29 (D): -1.164 0.059 ----- -1.691 -1.248 0.476
RESID 30 (K): -4.577 0.299 ----- -3.352 -1.167 -0.959
RESID 31 (H): -1.041 0.257 ----- -0.903 -1.436 -0.540
RESID 32 (A): 0.250 0.213 ----- -1.080 -0.822 0.315
RESID 33 (R): -4.076 0.140 ----- -1.257 -0.301 -0.169
RESID 34 (S): 0.690 -0.508 ----- 0.341 -2.325 0.384
RESID 35 (G): 0.628 ----- ----- 0.950 ----- 0.518
RESID 36 (E): -2.727 -0.519 ----- 0.864 -1.170 -0.287
RESID 37 (C): 2.590 1.155 ----- -2.156 17.942 0.325
RESID 38 (F): -1.731 -0.102 ----- 0.783 -0.577 -0.167
RESID 39 (Y): -1.023 -0.094 ----- 0.569 0.022 0.212
RESID 40 (K): 0.658 -0.281 ----- 0.961 -1.687 -0.083
RESID 41 (E): 2.081 0.036 ----- -1.163 -0.156 0.058
RESID 42 (K): -4.130 -0.355 ----- -0.439 -1.667 0.043
RESID 43 (R): 0.106 -0.307 ----- 0.528 -1.275 -0.203
RESID 44 (N): -0.877 0.247 ----- -1.547 -0.036 -0.271
RESID 45 (L): 4.295 -0.319 ----- 1.384 -2.802 -0.158
RESID 46 (Q): 1.187 -0.013 ----- -0.103 -0.948 -0.344
RESID 47 (C): -0.293 -0.230 ----- -3.834 11.402 0.321
RESID 48 (I): 3.892 -0.028 ----- 0.168 -0.050 0.527
RESID 49 (C): 0.427 0.909 ----- -7.372 5.750 -0.445
RESID 50 (D): 3.562 0.551 ----- -1.851 -1.768 0.309
RESID 51 (Y): 4.404 -0.604 ----- 1.365 -0.855 1.068
RESID 52 (C): 3.254 -0.337 ----- -2.847 12.950 1.418
RESID 53 (E): 2.546 -0.402 ----- -0.768 -0.140 -0.070
DATA CS_STAT_INFO N RMS: 2.484 ppm Count: 49 Average Difference: -0.375 +/- 2.481 ppm
DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 52 Average Difference: -0.002 +/- 0.387 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: 2.043 ppm Count: 51 Average Difference: 0.838 +/- 1.882 ppm
DATA CS_STAT_INFO CB RMS: 5.310 ppm Count: 50 Average Difference: -1.287 +/- 5.204 ppm
DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 50 Average Difference: -0.103 +/- 0.519 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.347 -0.077
RESID 3 (K): CA 57.211 57.211 56.565 0.646
RESID 3 (K): CB 32.322 32.322 32.988 -0.666
RESID 3 (K): H 8.214 8.214 8.156 0.058
RESID 4 (C): N 116.570 116.570 120.128 -3.558
RESID 4 (C): HA 4.694 4.694 4.337 0.357
RESID 4 (C): CA 56.772 56.772 60.636 -3.864
RESID 4 (C): CB 41.600 41.600 27.175 14.425
RESID 4 (C): H 8.430 8.430 8.366 0.064
RESID 5 (K): N 118.500 118.500 120.144 -1.644
RESID 5 (K): HA 5.502 5.502 4.647 0.855
RESID 5 (K): CA 54.566 54.566 56.369 -1.803
RESID 5 (K): CB 34.300 34.300 33.581 0.719
RESID 5 (K): H 7.965 7.965 8.005 -0.040
RESID 6 (K): N 121.002 121.002 122.822 -1.820
RESID 6 (K): HA 4.713 4.713 4.505 0.208
RESID 6 (K): CA 55.000 55.000 54.145 0.855
RESID 6 (K): CB 36.573 36.573 36.017 0.556
RESID 6 (K): H 8.980 8.980 7.920 1.060
RESID 7 (V): N 127.157 127.157 122.787 4.370
RESID 7 (V): HA 3.913 3.913 3.996 -0.083
RESID 7 (V): CA 63.400 63.400 61.771 1.629
RESID 7 (V): CB 32.664 32.664 32.736 -0.072
RESID 7 (V): H 8.756 8.756 8.475 0.281
RESID 8 (Y): N 129.707 129.707 129.699 0.008
RESID 8 (Y): HA 4.383 4.383 4.318 0.065
RESID 8 (Y): CA 55.150 55.150 58.703 -3.553
RESID 8 (Y): CB 35.621 35.621 39.533 -3.912
RESID 8 (Y): H 9.160 9.160 7.942 1.218
RESID 9 (E): N 130.601 130.601 122.969 7.632
RESID 9 (E): HA 4.120 4.120 4.100 0.020
RESID 9 (E): CA 57.898 57.898 58.685 -0.787
RESID 9 (E): CB 29.013 29.013 29.965 -0.952
RESID 9 (E): H 8.964 8.964 8.860 0.104
RESID 10 (N): N 115.766 115.766 115.816 -0.050
RESID 10 (N): HA 4.365 4.365 4.852 -0.487
RESID 10 (N): CA 54.200 54.200 53.041 1.159
RESID 10 (N): CB 36.960 36.960 39.455 -2.495
RESID 10 (N): H 9.232 9.232 8.227 1.005
RESID 11 (Y): N 122.267 122.267 122.111 0.156
RESID 11 (Y): HA 4.135 4.135 4.698 -0.563
RESID 11 (Y): CA 56.947 56.947 54.923 2.024
RESID 11 (Y): CB 39.105 39.105 40.104 -0.999
RESID 11 (Y): H 7.473 7.473 8.422 -0.949
RESID 12 (P): HA 4.432 4.432 4.578 -0.146
RESID 12 (P): CA 61.847 61.847 62.787 -0.940
RESID 12 (P): CB 30.250 30.250 32.637 -2.387
RESID 13 (V): N 123.595 123.595 125.191 -1.596
RESID 13 (V): HA 3.754 3.754 3.667 0.087
RESID 13 (V): CA 65.500 65.500 65.195 0.304
RESID 13 (V): CB 31.111 31.111 31.835 -0.724
RESID 13 (V): H 8.102 8.102 8.614 -0.512
RESID 14 (S): N 116.945 116.945 115.283 1.662
RESID 14 (S): HA 4.119 4.119 4.298 -0.179
RESID 14 (S): CA 61.050 61.050 61.277 -0.227
RESID 14 (S): CB 61.239 61.239 62.874 -1.635
RESID 14 (S): H 8.387 8.387 8.346 0.041
RESID 15 (K): N 121.073 121.073 122.329 -1.256
RESID 15 (K): HA 4.069 4.069 4.247 -0.178
RESID 15 (K): CA 59.300 59.300 57.732 1.568
RESID 15 (K): CB 31.235 31.235 31.551 -0.316
RESID 15 (K): H 7.821 7.821 7.653 0.168
RESID 16 (C): N 115.469 115.469 119.040 -3.571
RESID 16 (C): HA 4.736 4.736 4.291 0.445
RESID 16 (C): CA 57.800 57.800 61.207 -3.407
RESID 16 (C): CB 40.254 40.254 26.035 14.219
RESID 16 (C): H 7.844 7.844 7.587 0.257
RESID 17 (Q): N 115.128 115.128 117.259 -2.131
RESID 17 (Q): HA 4.213 4.213 4.053 0.160
RESID 17 (Q): CA 56.100 56.100 57.656 -1.556
RESID 17 (Q): CB 28.600 28.600 28.958 -0.358
RESID 17 (Q): H 7.381 7.381 7.597 -0.216
RESID 18 (L): N 120.972 120.972 119.935 1.037
RESID 18 (L): HA 4.506 4.506 4.643 -0.137
RESID 18 (L): CA 53.300 53.300 53.129 0.171
RESID 18 (L): CB 42.094 42.094 42.073 0.021
RESID 18 (L): H 7.286 7.286 7.899 -0.613
RESID 19 (A): N 127.694 127.694 129.327 -1.633
RESID 19 (A): HA 4.115 4.115 3.975 0.140
RESID 19 (A): CA 53.600 53.600 55.406 -1.806
RESID 19 (A): CB 17.900 17.900 18.441 -0.541
RESID 19 (A): H 8.556 8.556 9.000 -0.444
RESID 20 (N): N 116.006 116.006 114.812 1.194
RESID 20 (N): HA 4.628 4.628 4.490 0.138
RESID 20 (N): CA 54.700 54.700 55.904 -1.204
RESID 20 (N): CB 38.993 38.993 38.013 0.980
RESID 20 (N): H 9.044 9.044 8.738 0.306
RESID 21 (Q): N 122.731 122.731 120.779 1.952
RESID 21 (Q): HA 3.831 3.831 4.346 -0.515
RESID 21 (Q): CA 59.200 59.200 59.063 0.137
RESID 21 (Q): CB 29.090 29.090 29.080 0.010
RESID 21 (Q): H 7.662 7.662 7.955 -0.293
RESID 22 (C): N 118.925 118.925 120.281 -1.356
RESID 22 (C): HA 4.263 4.263 4.172 0.091
RESID 22 (C): CA 58.100 58.100 63.711 -5.611
RESID 22 (C): CB 38.500 38.500 26.413 12.087
RESID 22 (C): H 8.475 8.475 8.022 0.453
RESID 23 (N): N 118.714 118.714 117.936 0.778
RESID 23 (N): HA 3.806 3.806 4.415 -0.609
RESID 23 (N): CA 57.400 57.400 57.163 0.238
RESID 23 (N): CB 39.031 39.031 38.444 0.587
RESID 23 (N): H 7.972 7.972 8.208 -0.236
RESID 24 (Y): N 117.828 117.828 119.995 -2.167
RESID 24 (Y): HA 3.914 3.914 4.113 -0.199
RESID 24 (Y): CA 61.200 61.200 61.423 -0.223
RESID 24 (Y): CB 38.083 38.083 38.371 -0.288
RESID 24 (Y): H 8.107 8.107 7.719 0.388
RESID 25 (D): N 119.620 119.620 117.150 2.470
RESID 25 (D): HA 4.629 4.629 4.396 0.233
RESID 25 (D): CA 57.400 57.400 56.647 0.754
RESID 25 (D): CB 40.300 40.300 41.924 -1.624
RESID 25 (D): H 9.064 9.064 8.385 0.679
RESID 26 (C): N 120.031 120.031 120.482 -0.451
RESID 26 (C): HA 4.105 4.105 4.219 -0.114
RESID 26 (C): CA 60.200 60.200 61.659 -1.459
RESID 26 (C): CB 36.600 36.600 26.495 10.105
RESID 26 (C): H 9.280 9.280 8.388 0.892
RESID 27 (K): N 119.838 119.838 118.936 0.902
RESID 27 (K): HA 4.104 4.104 4.188 -0.084
RESID 27 (K): CA 59.300 59.300 57.983 1.317
RESID 27 (K): CB 32.200 32.200 32.029 0.172
RESID 27 (K): H 7.646 7.646 8.481 -0.835
RESID 28 (L): N 119.791 119.791 121.666 -1.875
RESID 28 (L): HA 4.035 4.035 4.277 -0.242
RESID 28 (L): CA 57.200 57.200 57.501 -0.301
RESID 28 (L): CB 41.992 41.992 42.544 -0.552
RESID 28 (L): H 8.257 8.257 7.833 0.424
RESID 29 (D): N 116.737 116.737 120.058 -3.321
RESID 29 (D): HA 4.476 4.476 4.662 -0.186
RESID 29 (D): CA 55.597 55.597 56.669 -1.072
RESID 29 (D): CB 40.300 40.300 41.391 -1.091
RESID 29 (D): H 8.977 8.977 8.659 0.318
RESID 30 (K): N 111.907 111.907 116.695 -4.788
RESID 30 (K): HA 4.481 4.481 4.261 0.220
RESID 30 (K): CA 52.979 52.979 56.263 -3.284
RESID 30 (K): CB 31.484 31.484 33.000 -1.516
RESID 30 (K): H 6.618 6.618 7.741 -1.123
RESID 31 (H): N 112.966 112.966 115.891 -2.925
RESID 31 (H): HA 4.542 4.542 4.265 0.277
RESID 31 (H): CA 55.900 55.900 56.886 -0.986
RESID 31 (H): CB 25.467 25.467 28.161 -2.694
RESID 31 (H): H 7.013 7.013 7.875 -0.862
RESID 32 (A): N 120.001 120.001 119.356 0.645
RESID 32 (A): HA 4.055 4.055 3.667 0.388
RESID 32 (A): CA 50.400 50.400 51.527 -1.127
RESID 32 (A): CB 18.900 18.900 19.642 -0.742
RESID 32 (A): H 7.644 7.644 7.203 0.441
RESID 33 (R): N 116.588 116.588 120.271 -3.683
RESID 33 (R): HA 4.137 4.137 3.957 0.180
RESID 33 (R): CA 57.898 57.898 58.670 -0.772
RESID 33 (R): CB 30.387 30.387 30.669 -0.282
RESID 33 (R): H 8.254 8.254 8.281 -0.027
RESID 34 (S): N 109.178 109.178 109.350 -0.172
RESID 34 (S): HA 4.593 4.593 5.071 -0.478
RESID 34 (S): CA 57.500 57.500 57.103 0.397
RESID 34 (S): CB 64.825 64.825 67.037 -2.212
RESID 34 (S): H 7.989 7.989 7.740 0.249
RESID 35 (G): N 107.345 107.345 106.905 0.440
RESID 35 (G): CA 46.700 46.700 45.853 0.847
RESID 35 (G): H 8.633 8.633 8.407 0.226
RESID 36 (E): N 118.288 118.288 121.468 -3.180
RESID 36 (E): HA 4.292 4.292 4.801 -0.509
RESID 36 (E): CA 55.200 55.200 54.845 0.355
RESID 36 (E): CB 32.664 32.664 34.243 -1.579
RESID 36 (E): H 8.236 8.236 8.682 -0.446
RESID 37 (C): N 120.776 120.776 118.375 2.401
RESID 37 (C): HA 6.003 6.003 4.872 1.131
RESID 37 (C): CA 56.200 56.200 58.399 -2.199
RESID 37 (C): CB 45.700 45.700 28.012 17.688
RESID 37 (C): H 8.856 8.856 8.463 0.393
RESID 38 (F): N 121.520 121.520 123.158 -1.638
RESID 38 (F): HA 4.687 4.687 4.822 -0.135
RESID 38 (F): CA 56.500 56.500 55.599 0.901
RESID 38 (F): CB 43.013 43.013 43.337 -0.324
RESID 38 (F): H 9.082 9.082 9.111 -0.029
RESID 39 (Y): N 122.581 122.581 123.558 -0.977
RESID 39 (Y): HA 4.612 4.612 4.706 -0.094
RESID 39 (Y): CA 57.800 57.800 57.238 0.562
RESID 39 (Y): CB 38.100 38.100 38.107 -0.007
RESID 39 (Y): H 8.683 8.683 8.478 0.205
RESID 40 (K): N 126.022 126.022 125.075 0.947
RESID 40 (K): HA 4.319 4.319 4.608 -0.289
RESID 40 (K): CA 55.700 55.700 54.761 0.939
RESID 40 (K): CB 32.800 32.800 34.411 -1.611
RESID 40 (K): H 8.319 8.319 8.413 -0.094
RESID 41 (E): N 120.017 120.017 118.804 1.213
RESID 41 (E): HA 4.127 4.127 4.101 0.026
RESID 41 (E): CA 56.800 56.800 58.121 -1.321
RESID 41 (E): CB 29.063 29.063 29.921 -0.858
RESID 41 (E): H 8.657 8.657 8.624 0.033
RESID 42 (K): N 116.887 116.887 120.056 -3.169
RESID 42 (K): HA 3.792 3.792 4.189 -0.397
RESID 42 (K): CA 57.700 57.700 58.125 -0.425
RESID 42 (K): CB 30.800 30.800 32.544 -1.744
RESID 42 (K): H 8.468 8.468 8.440 0.028
RESID 43 (R): N 115.559 115.559 115.181 0.378
RESID 43 (R): HA 4.226 4.226 4.546 -0.320
RESID 43 (R): CA 56.000 56.000 55.885 0.115
RESID 43 (R): CB 29.800 29.800 31.856 -2.056
RESID 43 (R): H 8.165 8.165 7.931 0.234
RESID 44 (N): N 117.868 117.868 119.241 -1.373
RESID 44 (N): HA 4.881 4.881 4.625 0.256
RESID 44 (N): CA 52.400 52.400 54.098 -1.698
RESID 44 (N): CB 39.200 39.200 39.296 -0.096
RESID 44 (N): H 7.983 7.983 7.906 0.077
RESID 45 (L): N 125.712 125.712 121.444 4.268
RESID 45 (L): HA 4.306 4.306 4.616 -0.310
RESID 45 (L): CA 55.100 55.100 53.729 1.371
RESID 45 (L): CB 43.067 43.067 45.813 -2.746
RESID 45 (L): H 8.193 8.193 8.371 -0.178
RESID 46 (Q): N 120.613 120.613 119.281 1.332
RESID 46 (Q): HA 4.665 4.665 4.690 -0.025
RESID 46 (Q): CA 54.000 54.000 54.152 -0.152
RESID 46 (Q): CB 32.961 32.961 33.989 -1.028
RESID 46 (Q): H 8.425 8.425 8.814 -0.389
RESID 47 (C): N 122.193 122.193 122.186 0.007
RESID 47 (C): HA 4.803 4.803 4.984 -0.181
RESID 47 (C): CA 54.700 54.700 58.524 -3.824
RESID 47 (C): CB 38.000 38.000 26.780 11.220
RESID 47 (C): H 9.198 9.198 8.910 0.288
RESID 48 (I): N 129.093 129.093 125.267 3.826
RESID 48 (I): HA 4.300 4.300 4.436 -0.136
RESID 48 (I): CA 60.200 60.200 59.885 0.315
RESID 48 (I): CB 38.100 38.100 38.068 0.032
RESID 48 (I): H 8.696 8.696 8.168 0.528
RESID 49 (C): N 126.279 126.279 125.945 0.334
RESID 49 (C): HA 5.267 5.267 4.369 0.898
RESID 49 (C): CA 51.387 51.387 58.892 -7.505
RESID 49 (C): CB 35.547 35.547 29.940 5.607
RESID 49 (C): H 8.555 8.555 9.061 -0.506
RESID 50 (D): N 122.491 122.491 118.914 3.577
RESID 50 (D): HA 5.463 5.463 4.979 0.484
RESID 50 (D): CA 52.100 52.100 54.089 -1.989
RESID 50 (D): CB 43.046 43.046 44.509 -1.463
RESID 50 (D): H 8.813 8.813 8.613 0.200
RESID 51 (Y): N 124.921 124.921 122.903 2.018
RESID 51 (Y): HA 4.200 4.200 4.850 -0.650
RESID 51 (Y): CA 59.100 59.100 57.304 1.796
RESID 51 (Y): CB 38.500 38.500 38.545 -0.045
RESID 51 (Y): H 9.633 9.633 7.902 1.731
RESID 52 (C): N 120.435 120.435 113.941 6.494
RESID 52 (C): HA 4.414 4.414 4.842 -0.428
RESID 52 (C): CA 54.800 54.800 57.806 -3.006
RESID 52 (C): CB 44.000 44.000 29.959 14.041
RESID 52 (C): H 9.550 9.550 7.781 1.769
RESID 53 (E): N 120.972 120.972 119.499 1.473
RESID 53 (E): HA 4.247 4.247 4.460 -0.213
RESID 53 (E): CA 55.300 55.300 55.641 -0.341
RESID 53 (E): CB 31.073 31.073 31.050 0.023
RESID 53 (E): H 8.335 8.335 8.455 -0.120
N HA C CA CB H
RESID 4 (C): -3.558 0.357 ----- -3.864 14.425 0.064
RESID 5 (K): -1.644 0.855 ----- -1.803 0.719 -0.040
RESID 6 (K): -1.820 0.208 ----- 0.855 0.556 1.060
RESID 7 (V): 4.370 -0.083 ----- 1.629 -0.072 0.281
RESID 8 (Y): 0.008 0.065 ----- -3.553 -3.912 1.218
RESID 9 (E): 7.632 0.020 ----- -0.787 -0.952 0.104
RESID 10 (N): -0.050 -0.487 ----- 1.159 -2.495 1.005
RESID 11 (Y): 0.156 -0.563 ----- 2.024 -0.999 -0.949
RESID 12 (P): ----- -0.146 ----- -0.940 -2.387 -----
RESID 13 (V): -1.596 0.087 ----- 0.304 -0.724 -0.512
RESID 14 (S): 1.662 -0.179 ----- -0.227 -1.635 0.041
RESID 15 (K): -1.256 -0.178 ----- 1.568 -0.316 0.168
RESID 16 (C): -3.571 0.445 ----- -3.407 14.219 0.257
RESID 17 (Q): -2.131 0.160 ----- -1.556 -0.358 -0.216
RESID 18 (L): 1.037 -0.137 ----- 0.171 0.021 -0.613
RESID 19 (A): -1.633 0.140 ----- -1.806 -0.541 -0.444
RESID 20 (N): 1.194 0.138 ----- -1.204 0.980 0.306
RESID 21 (Q): 1.952 -0.515 ----- 0.137 0.010 -0.293
RESID 22 (C): -1.356 0.091 ----- -5.611 12.087 0.453
RESID 23 (N): 0.778 -0.609 ----- 0.238 0.587 -0.236
RESID 24 (Y): -2.167 -0.199 ----- -0.223 -0.288 0.388
RESID 25 (D): 2.470 0.233 ----- 0.754 -1.624 0.679
RESID 26 (C): -0.451 -0.114 ----- -1.459 10.105 0.892
RESID 27 (K): 0.902 -0.084 ----- 1.317 0.172 -0.835
RESID 28 (L): -1.875 -0.242 ----- -0.301 -0.552 0.424
RESID 29 (D): -3.321 -0.186 ----- -1.072 -1.091 0.318
RESID 30 (K): -4.788 0.220 ----- -3.284 -1.516 -1.123
RESID 31 (H): -2.925 0.277 ----- -0.986 -2.694 -0.862
RESID 32 (A): 0.645 0.388 ----- -1.127 -0.742 0.441
RESID 33 (R): -3.683 0.180 ----- -0.772 -0.282 -0.027
RESID 34 (S): -0.172 -0.478 ----- 0.397 -2.212 0.249
RESID 35 (G): 0.440 ----- ----- 0.847 ----- 0.226
RESID 36 (E): -3.180 -0.509 ----- 0.355 -1.579 -0.446
RESID 37 (C): 2.401 1.131 ----- -2.199 17.688 0.393
RESID 38 (F): -1.638 -0.135 ----- 0.901 -0.324 -0.029
RESID 39 (Y): -0.977 -0.094 ----- 0.562 -0.007 0.205
RESID 40 (K): 0.947 -0.289 ----- 0.939 -1.611 -0.094
RESID 41 (E): 1.213 0.026 ----- -1.321 -0.858 0.033
RESID 42 (K): -3.169 -0.397 ----- -0.425 -1.744 0.028
RESID 43 (R): 0.378 -0.320 ----- 0.115 -2.056 0.234
RESID 44 (N): -1.373 0.256 ----- -1.698 -0.096 0.077
RESID 45 (L): 4.268 -0.310 ----- 1.371 -2.746 -0.178
RESID 46 (Q): 1.332 -0.025 ----- -0.152 -1.028 -0.389
RESID 47 (C): 0.007 -0.181 ----- -3.824 11.220 0.288
RESID 48 (I): 3.826 -0.136 ----- 0.315 0.032 0.528
RESID 49 (C): 0.334 0.898 ----- -7.505 5.607 -0.506
RESID 50 (D): 3.577 0.484 ----- -1.989 -1.463 0.200
RESID 51 (Y): 2.018 -0.650 ----- 1.796 -0.045 1.731
RESID 52 (C): 6.494 -0.428 ----- -3.006 14.041 1.769
RESID 53 (E): 1.473 -0.213 ----- -0.341 0.023 -0.120
DATA CS_STAT_INFO N RMS: 2.609 ppm Count: 49 Average Difference: -0.065 +/- 2.635 ppm
DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 52 Average Difference: 0.022 +/- 0.379 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: 2.057 ppm Count: 51 Average Difference: 0.746 +/- 1.936 ppm
DATA CS_STAT_INFO CB RMS: 5.300 ppm Count: 50 Average Difference: -1.257 +/- 5.201 ppm
DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 50 Average Difference: -0.124 +/- 0.596 ppm
############################################################################
For conformer 19:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.372 -0.102
RESID 3 (K): CA 57.211 57.211 56.814 0.397
RESID 3 (K): CB 32.322 32.322 33.156 -0.834
RESID 3 (K): H 8.214 8.214 8.233 -0.019
RESID 4 (C): N 116.570 116.570 117.955 -1.385
RESID 4 (C): HA 4.694 4.694 4.311 0.383
RESID 4 (C): CA 56.772 56.772 60.239 -3.467
RESID 4 (C): CB 41.600 41.600 26.299 15.301
RESID 4 (C): H 8.430 8.430 8.532 -0.102
RESID 5 (K): N 118.500 118.500 118.718 -0.218
RESID 5 (K): HA 5.502 5.502 4.477 1.025
RESID 5 (K): CA 54.566 54.566 56.169 -1.603
RESID 5 (K): CB 34.300 34.300 33.562 0.738
RESID 5 (K): H 7.965 7.965 7.811 0.154
RESID 6 (K): N 121.002 121.002 121.665 -0.663
RESID 6 (K): HA 4.713 4.713 4.550 0.163
RESID 6 (K): CA 55.000 55.000 55.221 -0.222
RESID 6 (K): CB 36.573 36.573 35.526 1.048
RESID 6 (K): H 8.980 8.980 7.973 1.007
RESID 7 (V): N 127.157 127.157 124.284 2.873
RESID 7 (V): HA 3.913 3.913 3.860 0.053
RESID 7 (V): CA 63.400 63.400 62.902 0.498
RESID 7 (V): CB 32.664 32.664 32.859 -0.195
RESID 7 (V): H 8.756 8.756 8.531 0.225
RESID 8 (Y): N 129.707 129.707 129.459 0.248
RESID 8 (Y): HA 4.383 4.383 4.324 0.059
RESID 8 (Y): CA 55.150 55.150 58.940 -3.790
RESID 8 (Y): CB 35.621 35.621 39.813 -4.192
RESID 8 (Y): H 9.160 9.160 8.202 0.958
RESID 9 (E): N 130.601 130.601 123.207 7.394
RESID 9 (E): HA 4.120 4.120 4.057 0.063
RESID 9 (E): CA 57.898 57.898 58.902 -1.004
RESID 9 (E): CB 29.013 29.013 30.032 -1.019
RESID 9 (E): H 8.964 8.964 8.788 0.176
RESID 10 (N): N 115.766 115.766 114.453 1.313
RESID 10 (N): HA 4.365 4.365 4.823 -0.458
RESID 10 (N): CA 54.200 54.200 53.315 0.885
RESID 10 (N): CB 36.960 36.960 38.821 -1.861
RESID 10 (N): H 9.232 9.232 8.171 1.061
RESID 11 (Y): N 122.267 122.267 123.637 -1.370
RESID 11 (Y): HA 4.135 4.135 4.661 -0.526
RESID 11 (Y): CA 56.947 56.947 55.140 1.807
RESID 11 (Y): CB 39.105 39.105 40.443 -1.338
RESID 11 (Y): H 7.473 7.473 8.740 -1.267
RESID 12 (P): HA 4.432 4.432 4.552 -0.120
RESID 12 (P): CA 61.847 61.847 62.644 -0.797
RESID 12 (P): CB 30.250 30.250 32.443 -2.193
RESID 13 (V): N 123.595 123.595 124.749 -1.154
RESID 13 (V): HA 3.754 3.754 3.704 0.050
RESID 13 (V): CA 65.500 65.500 64.846 0.654
RESID 13 (V): CB 31.111 31.111 31.739 -0.628
RESID 13 (V): H 8.102 8.102 8.524 -0.422
RESID 14 (S): N 116.945 116.945 113.477 3.468
RESID 14 (S): HA 4.119 4.119 4.191 -0.072
RESID 14 (S): CA 61.050 61.050 61.034 0.016
RESID 14 (S): CB 61.239 61.239 62.926 -1.688
RESID 14 (S): H 8.387 8.387 8.420 -0.033
RESID 15 (K): N 121.073 121.073 120.049 1.024
RESID 15 (K): HA 4.069 4.069 4.202 -0.133
RESID 15 (K): CA 59.300 59.300 58.741 0.559
RESID 15 (K): CB 31.235 31.235 32.636 -1.401
RESID 15 (K): H 7.821 7.821 7.578 0.243
RESID 16 (C): N 115.469 115.469 119.524 -4.055
RESID 16 (C): HA 4.736 4.736 4.313 0.423
RESID 16 (C): CA 57.800 57.800 61.386 -3.586
RESID 16 (C): CB 40.254 40.254 25.863 14.391
RESID 16 (C): H 7.844 7.844 7.620 0.224
RESID 17 (Q): N 115.128 115.128 117.125 -1.997
RESID 17 (Q): HA 4.213 4.213 4.038 0.175
RESID 17 (Q): CA 56.100 56.100 57.851 -1.751
RESID 17 (Q): CB 28.600 28.600 29.017 -0.417
RESID 17 (Q): H 7.381 7.381 7.689 -0.308
RESID 18 (L): N 120.972 120.972 119.740 1.232
RESID 18 (L): HA 4.506 4.506 4.609 -0.103
RESID 18 (L): CA 53.300 53.300 53.076 0.224
RESID 18 (L): CB 42.094 42.094 42.240 -0.146
RESID 18 (L): H 7.286 7.286 7.659 -0.373
RESID 19 (A): N 127.694 127.694 129.598 -1.904
RESID 19 (A): HA 4.115 4.115 3.955 0.160
RESID 19 (A): CA 53.600 53.600 55.511 -1.911
RESID 19 (A): CB 17.900 17.900 18.377 -0.477
RESID 19 (A): H 8.556 8.556 8.974 -0.418
RESID 20 (N): N 116.006 116.006 114.274 1.732
RESID 20 (N): HA 4.628 4.628 4.515 0.113
RESID 20 (N): CA 54.700 54.700 55.850 -1.151
RESID 20 (N): CB 38.993 38.993 37.735 1.258
RESID 20 (N): H 9.044 9.044 8.746 0.298
RESID 21 (Q): N 122.731 122.731 120.598 2.133
RESID 21 (Q): HA 3.831 3.831 4.445 -0.614
RESID 21 (Q): CA 59.200 59.200 58.602 0.598
RESID 21 (Q): CB 29.090 29.090 29.337 -0.247
RESID 21 (Q): H 7.662 7.662 8.002 -0.340
RESID 22 (C): N 118.925 118.925 120.425 -1.500
RESID 22 (C): HA 4.263 4.263 4.084 0.179
RESID 22 (C): CA 58.100 58.100 63.825 -5.724
RESID 22 (C): CB 38.500 38.500 26.536 11.964
RESID 22 (C): H 8.475 8.475 8.118 0.357
RESID 23 (N): N 118.714 118.714 117.872 0.842
RESID 23 (N): HA 3.806 3.806 4.449 -0.643
RESID 23 (N): CA 57.400 57.400 57.347 0.053
RESID 23 (N): CB 39.031 39.031 38.364 0.667
RESID 23 (N): H 7.972 7.972 8.215 -0.243
RESID 24 (Y): N 117.828 117.828 119.749 -1.921
RESID 24 (Y): HA 3.914 3.914 4.141 -0.227
RESID 24 (Y): CA 61.200 61.200 61.413 -0.213
RESID 24 (Y): CB 38.083 38.083 38.274 -0.191
RESID 24 (Y): H 8.107 8.107 7.671 0.436
RESID 25 (D): N 119.620 119.620 117.680 1.940
RESID 25 (D): HA 4.629 4.629 4.238 0.391
RESID 25 (D): CA 57.400 57.400 56.944 0.456
RESID 25 (D): CB 40.300 40.300 41.267 -0.967
RESID 25 (D): H 9.064 9.064 8.580 0.484
RESID 26 (C): N 120.031 120.031 119.665 0.366
RESID 26 (C): HA 4.105 4.105 4.213 -0.108
RESID 26 (C): CA 60.200 60.200 62.292 -2.092
RESID 26 (C): CB 36.600 36.600 26.731 9.869
RESID 26 (C): H 9.280 9.280 8.507 0.773
RESID 27 (K): N 119.838 119.838 118.578 1.260
RESID 27 (K): HA 4.104 4.104 4.515 -0.411
RESID 27 (K): CA 59.300 59.300 58.181 1.119
RESID 27 (K): CB 32.200 32.200 32.285 -0.085
RESID 27 (K): H 7.646 7.646 8.373 -0.728
RESID 28 (L): N 119.791 119.791 120.621 -0.830
RESID 28 (L): HA 4.035 4.035 4.134 -0.099
RESID 28 (L): CA 57.200 57.200 57.397 -0.197
RESID 28 (L): CB 41.992 41.992 42.847 -0.855
RESID 28 (L): H 8.257 8.257 7.345 0.912
RESID 29 (D): N 116.737 116.737 118.971 -2.234
RESID 29 (D): HA 4.476 4.476 4.502 -0.026
RESID 29 (D): CA 55.597 55.597 56.585 -0.988
RESID 29 (D): CB 40.300 40.300 41.004 -0.704
RESID 29 (D): H 8.977 8.977 8.446 0.531
RESID 30 (K): N 111.907 111.907 116.128 -4.221
RESID 30 (K): HA 4.481 4.481 4.284 0.197
RESID 30 (K): CA 52.979 52.979 55.884 -2.905
RESID 30 (K): CB 31.484 31.484 32.966 -1.482
RESID 30 (K): H 6.618 6.618 7.642 -1.024
RESID 31 (H): N 112.966 112.966 115.178 -2.212
RESID 31 (H): HA 4.542 4.542 4.300 0.242
RESID 31 (H): CA 55.900 55.900 56.238 -0.338
RESID 31 (H): CB 25.467 25.467 28.395 -2.928
RESID 31 (H): H 7.013 7.013 7.524 -0.511
RESID 32 (A): N 120.001 120.001 119.966 0.035
RESID 32 (A): HA 4.055 4.055 3.864 0.191
RESID 32 (A): CA 50.400 50.400 51.657 -1.257
RESID 32 (A): CB 18.900 18.900 19.683 -0.783
RESID 32 (A): H 7.644 7.644 7.608 0.036
RESID 33 (R): N 116.588 116.588 121.359 -4.771
RESID 33 (R): HA 4.137 4.137 3.975 0.162
RESID 33 (R): CA 57.898 57.898 58.941 -1.043
RESID 33 (R): CB 30.387 30.387 30.466 -0.079
RESID 33 (R): H 8.254 8.254 8.249 0.004
RESID 34 (S): N 109.178 109.178 108.382 0.796
RESID 34 (S): HA 4.593 4.593 4.588 0.005
RESID 34 (S): CA 57.500 57.500 57.609 -0.109
RESID 34 (S): CB 64.825 64.825 66.043 -1.218
RESID 34 (S): H 7.989 7.989 7.649 0.340
RESID 35 (G): N 107.345 107.345 107.516 -0.171
RESID 35 (G): CA 46.700 46.700 46.000 0.700
RESID 35 (G): H 8.633 8.633 8.745 -0.112
RESID 36 (E): N 118.288 118.288 122.164 -3.876
RESID 36 (E): HA 4.292 4.292 4.799 -0.507
RESID 36 (E): CA 55.200 55.200 55.591 -0.391
RESID 36 (E): CB 32.664 32.664 33.835 -1.171
RESID 36 (E): H 8.236 8.236 8.214 0.022
RESID 37 (C): N 120.776 120.776 118.781 1.995
RESID 37 (C): HA 6.003 6.003 4.931 1.072
RESID 37 (C): CA 56.200 56.200 58.335 -2.135
RESID 37 (C): CB 45.700 45.700 28.192 17.508
RESID 37 (C): H 8.856 8.856 8.630 0.226
RESID 38 (F): N 121.520 121.520 122.244 -0.724
RESID 38 (F): HA 4.687 4.687 4.845 -0.158
RESID 38 (F): CA 56.500 56.500 55.731 0.769
RESID 38 (F): CB 43.013 43.013 42.325 0.688
RESID 38 (F): H 9.082 9.082 9.019 0.063
RESID 39 (Y): N 122.581 122.581 122.004 0.577
RESID 39 (Y): HA 4.612 4.612 4.727 -0.115
RESID 39 (Y): CA 57.800 57.800 57.224 0.576
RESID 39 (Y): CB 38.100 38.100 37.839 0.261
RESID 39 (Y): H 8.683 8.683 8.659 0.024
RESID 40 (K): N 126.022 126.022 124.463 1.559
RESID 40 (K): HA 4.319 4.319 4.496 -0.177
RESID 40 (K): CA 55.700 55.700 55.827 -0.127
RESID 40 (K): CB 32.800 32.800 34.295 -1.496
RESID 40 (K): H 8.319 8.319 8.555 -0.236
RESID 41 (E): N 120.017 120.017 118.786 1.231
RESID 41 (E): HA 4.127 4.127 4.113 0.014
RESID 41 (E): CA 56.800 56.800 57.747 -0.947
RESID 41 (E): CB 29.063 29.063 29.169 -0.106
RESID 41 (E): H 8.657 8.657 8.570 0.087
RESID 42 (K): N 116.887 116.887 121.238 -4.351
RESID 42 (K): HA 3.792 3.792 4.195 -0.403
RESID 42 (K): CA 57.700 57.700 58.120 -0.420
RESID 42 (K): CB 30.800 30.800 32.579 -1.779
RESID 42 (K): H 8.468 8.468 8.303 0.165
RESID 43 (R): N 115.559 115.559 116.522 -0.963
RESID 43 (R): HA 4.226 4.226 4.407 -0.181
RESID 43 (R): CA 56.000 56.000 55.964 0.036
RESID 43 (R): CB 29.800 29.800 30.989 -1.189
RESID 43 (R): H 8.165 8.165 8.005 0.160
RESID 44 (N): N 117.868 117.868 118.516 -0.648
RESID 44 (N): HA 4.881 4.881 4.626 0.255
RESID 44 (N): CA 52.400 52.400 54.182 -1.782
RESID 44 (N): CB 39.200 39.200 39.288 -0.088
RESID 44 (N): H 7.983 7.983 7.990 -0.007
RESID 45 (L): N 125.712 125.712 120.304 5.408
RESID 45 (L): HA 4.306 4.306 4.549 -0.243
RESID 45 (L): CA 55.100 55.100 54.057 1.042
RESID 45 (L): CB 43.067 43.067 45.431 -2.364
RESID 45 (L): H 8.193 8.193 8.118 0.075
RESID 46 (Q): N 120.613 120.613 119.125 1.488
RESID 46 (Q): HA 4.665 4.665 4.685 -0.020
RESID 46 (Q): CA 54.000 54.000 53.476 0.524
RESID 46 (Q): CB 32.961 32.961 33.870 -0.909
RESID 46 (Q): H 8.425 8.425 8.919 -0.494
RESID 47 (C): N 122.193 122.193 120.456 1.737
RESID 47 (C): HA 4.803 4.803 4.929 -0.126
RESID 47 (C): CA 54.700 54.700 58.691 -3.990
RESID 47 (C): CB 38.000 38.000 28.631 9.369
RESID 47 (C): H 9.198 9.198 8.895 0.303
RESID 48 (I): N 129.093 129.093 124.718 4.375
RESID 48 (I): HA 4.300 4.300 4.701 -0.401
RESID 48 (I): CA 60.200 60.200 59.460 0.740
RESID 48 (I): CB 38.100 38.100 41.193 -3.092
RESID 48 (I): H 8.696 8.696 8.931 -0.235
RESID 49 (C): N 126.279 126.279 124.037 2.242
RESID 49 (C): HA 5.267 5.267 4.479 0.788
RESID 49 (C): CA 51.387 51.387 58.818 -7.431
RESID 49 (C): CB 35.547 35.547 29.283 6.264
RESID 49 (C): H 8.555 8.555 8.917 -0.362
RESID 50 (D): N 122.491 122.491 119.279 3.212
RESID 50 (D): HA 5.463 5.463 4.920 0.543
RESID 50 (D): CA 52.100 52.100 53.905 -1.805
RESID 50 (D): CB 43.046 43.046 44.045 -0.999
RESID 50 (D): H 8.813 8.813 8.377 0.436
RESID 51 (Y): N 124.921 124.921 121.795 3.126
RESID 51 (Y): HA 4.200 4.200 4.765 -0.565
RESID 51 (Y): CA 59.100 59.100 57.667 1.433
RESID 51 (Y): CB 38.500 38.500 39.164 -0.664
RESID 51 (Y): H 9.633 9.633 8.032 1.601
RESID 52 (C): N 120.435 120.435 116.877 3.558
RESID 52 (C): HA 4.414 4.414 4.716 -0.302
RESID 52 (C): CA 54.800 54.800 57.790 -2.990
RESID 52 (C): CB 44.000 44.000 30.930 13.070
RESID 52 (C): H 9.550 9.550 8.086 1.464
RESID 53 (E): N 120.972 120.972 118.805 2.167
RESID 53 (E): HA 4.247 4.247 4.356 -0.109
RESID 53 (E): CA 55.300 55.300 55.409 -0.109
RESID 53 (E): CB 31.073 31.073 30.535 0.538
RESID 53 (E): H 8.335 8.335 8.252 0.083
N HA C CA CB H
RESID 4 (C): -1.385 0.383 ----- -3.467 15.301 -0.102
RESID 5 (K): -0.218 1.025 ----- -1.603 0.738 0.154
RESID 6 (K): -0.663 0.163 ----- -0.222 1.048 1.007
RESID 7 (V): 2.873 0.053 ----- 0.498 -0.195 0.225
RESID 8 (Y): 0.248 0.059 ----- -3.790 -4.192 0.958
RESID 9 (E): 7.394 0.063 ----- -1.004 -1.019 0.176
RESID 10 (N): 1.313 -0.458 ----- 0.885 -1.861 1.061
RESID 11 (Y): -1.370 -0.526 ----- 1.807 -1.338 -1.267
RESID 12 (P): ----- -0.120 ----- -0.797 -2.193 -----
RESID 13 (V): -1.154 0.050 ----- 0.654 -0.628 -0.422
RESID 14 (S): 3.468 -0.072 ----- 0.016 -1.688 -0.033
RESID 15 (K): 1.024 -0.133 ----- 0.559 -1.401 0.243
RESID 16 (C): -4.055 0.423 ----- -3.586 14.391 0.224
RESID 17 (Q): -1.997 0.175 ----- -1.751 -0.417 -0.308
RESID 18 (L): 1.232 -0.103 ----- 0.224 -0.146 -0.373
RESID 19 (A): -1.904 0.160 ----- -1.911 -0.477 -0.418
RESID 20 (N): 1.732 0.113 ----- -1.151 1.258 0.298
RESID 21 (Q): 2.133 -0.614 ----- 0.598 -0.247 -0.340
RESID 22 (C): -1.500 0.179 ----- -5.724 11.964 0.357
RESID 23 (N): 0.842 -0.643 ----- 0.053 0.667 -0.243
RESID 24 (Y): -1.921 -0.227 ----- -0.213 -0.191 0.436
RESID 25 (D): 1.940 0.391 ----- 0.456 -0.967 0.484
RESID 26 (C): 0.366 -0.108 ----- -2.092 9.869 0.773
RESID 27 (K): 1.260 -0.411 ----- 1.119 -0.085 -0.728
RESID 28 (L): -0.830 -0.099 ----- -0.197 -0.855 0.912
RESID 29 (D): -2.234 -0.026 ----- -0.988 -0.704 0.531
RESID 30 (K): -4.221 0.197 ----- -2.905 -1.482 -1.024
RESID 31 (H): -2.212 0.242 ----- -0.338 -2.928 -0.511
RESID 32 (A): 0.035 0.191 ----- -1.257 -0.783 0.036
RESID 33 (R): -4.771 0.162 ----- -1.043 -0.079 0.004
RESID 34 (S): 0.796 0.005 ----- -0.109 -1.218 0.340
RESID 35 (G): -0.171 ----- ----- 0.700 ----- -0.112
RESID 36 (E): -3.876 -0.507 ----- -0.391 -1.171 0.022
RESID 37 (C): 1.995 1.072 ----- -2.135 17.508 0.226
RESID 38 (F): -0.724 -0.158 ----- 0.769 0.688 0.063
RESID 39 (Y): 0.577 -0.115 ----- 0.576 0.261 0.024
RESID 40 (K): 1.559 -0.177 ----- -0.127 -1.496 -0.236
RESID 41 (E): 1.231 0.014 ----- -0.947 -0.106 0.087
RESID 42 (K): -4.351 -0.403 ----- -0.420 -1.779 0.165
RESID 43 (R): -0.963 -0.181 ----- 0.036 -1.189 0.160
RESID 44 (N): -0.648 0.255 ----- -1.782 -0.088 -0.007
RESID 45 (L): 5.408 -0.243 ----- 1.042 -2.364 0.075
RESID 46 (Q): 1.488 -0.020 ----- 0.524 -0.909 -0.494
RESID 47 (C): 1.737 -0.126 ----- -3.990 9.369 0.303
RESID 48 (I): 4.375 -0.401 ----- 0.740 -3.092 -0.235
RESID 49 (C): 2.242 0.788 ----- -7.431 6.264 -0.362
RESID 50 (D): 3.212 0.543 ----- -1.805 -0.999 0.436
RESID 51 (Y): 3.126 -0.565 ----- 1.433 -0.664 1.601
RESID 52 (C): 3.558 -0.302 ----- -2.990 13.070 1.464
RESID 53 (E): 2.167 -0.109 ----- -0.109 0.538 0.083
DATA CS_STAT_INFO N RMS: 2.558 ppm Count: 49 Average Difference: -0.371 +/- 2.557 ppm
DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 52 Average Difference: 0.000 +/- 0.372 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: 51 Average Difference: 0.847 +/- 1.840 ppm
DATA CS_STAT_INFO CB RMS: 5.228 ppm Count: 50 Average Difference: -1.263 +/- 5.124 ppm
DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 50 Average Difference: -0.114 +/- 0.552 ppm
############################################################################
For conformer 20:
Atom Original Corrected SPARTA Difference
RESID 3 (K): HA 4.270 4.270 4.357 -0.087
RESID 3 (K): CA 57.211 57.211 57.285 -0.074
RESID 3 (K): CB 32.322 32.322 33.511 -1.189
RESID 3 (K): H 8.214 8.214 8.609 -0.395
RESID 4 (C): N 116.570 116.570 113.724 2.846
RESID 4 (C): HA 4.694 4.694 4.587 0.107
RESID 4 (C): CA 56.772 56.772 60.255 -3.483
RESID 4 (C): CB 41.600 41.600 27.850 13.750
RESID 4 (C): H 8.430 8.430 8.192 0.238
RESID 5 (K): N 118.500 118.500 122.585 -4.085
RESID 5 (K): HA 5.502 5.502 4.505 0.997
RESID 5 (K): CA 54.566 54.566 56.366 -1.800
RESID 5 (K): CB 34.300 34.300 33.485 0.815
RESID 5 (K): H 7.965 7.965 8.068 -0.103
RESID 6 (K): N 121.002 121.002 122.860 -1.858
RESID 6 (K): HA 4.713 4.713 4.564 0.149
RESID 6 (K): CA 55.000 55.000 53.945 1.055
RESID 6 (K): CB 36.573 36.573 36.133 0.440
RESID 6 (K): H 8.980 8.980 7.757 1.223
RESID 7 (V): N 127.157 127.157 124.781 2.376
RESID 7 (V): HA 3.913 3.913 3.867 0.046
RESID 7 (V): CA 63.400 63.400 62.800 0.600
RESID 7 (V): CB 32.664 32.664 32.795 -0.131
RESID 7 (V): H 8.756 8.756 8.523 0.233
RESID 8 (Y): N 129.707 129.707 129.309 0.398
RESID 8 (Y): HA 4.383 4.383 4.352 0.031
RESID 8 (Y): CA 55.150 55.150 58.790 -3.640
RESID 8 (Y): CB 35.621 35.621 39.889 -4.268
RESID 8 (Y): H 9.160 9.160 8.176 0.984
RESID 9 (E): N 130.601 130.601 122.871 7.730
RESID 9 (E): HA 4.120 4.120 4.064 0.056
RESID 9 (E): CA 57.898 57.898 58.706 -0.808
RESID 9 (E): CB 29.013 29.013 30.064 -1.051
RESID 9 (E): H 8.964 8.964 8.904 0.060
RESID 10 (N): N 115.766 115.766 113.048 2.718
RESID 10 (N): HA 4.365 4.365 4.801 -0.436
RESID 10 (N): CA 54.200 54.200 53.415 0.785
RESID 10 (N): CB 36.960 36.960 38.542 -1.582
RESID 10 (N): H 9.232 9.232 8.215 1.017
RESID 11 (Y): N 122.267 122.267 121.938 0.329
RESID 11 (Y): HA 4.135 4.135 4.770 -0.635
RESID 11 (Y): CA 56.947 56.947 54.824 2.123
RESID 11 (Y): CB 39.105 39.105 39.727 -0.622
RESID 11 (Y): H 7.473 7.473 8.281 -0.808
RESID 12 (P): HA 4.432 4.432 4.547 -0.115
RESID 12 (P): CA 61.847 61.847 62.812 -0.965
RESID 12 (P): CB 30.250 30.250 32.561 -2.311
RESID 13 (V): N 123.595 123.595 125.521 -1.926
RESID 13 (V): HA 3.754 3.754 3.705 0.049
RESID 13 (V): CA 65.500 65.500 64.589 0.911
RESID 13 (V): CB 31.111 31.111 31.798 -0.687
RESID 13 (V): H 8.102 8.102 8.533 -0.431
RESID 14 (S): N 116.945 116.945 115.034 1.911
RESID 14 (S): HA 4.119 4.119 4.256 -0.137
RESID 14 (S): CA 61.050 61.050 61.259 -0.209
RESID 14 (S): CB 61.239 61.239 62.824 -1.585
RESID 14 (S): H 8.387 8.387 8.149 0.238
RESID 15 (K): N 121.073 121.073 121.736 -0.663
RESID 15 (K): HA 4.069 4.069 4.143 -0.074
RESID 15 (K): CA 59.300 59.300 58.727 0.573
RESID 15 (K): CB 31.235 31.235 32.169 -0.933
RESID 15 (K): H 7.821 7.821 8.345 -0.524
RESID 16 (C): N 115.469 115.469 118.654 -3.185
RESID 16 (C): HA 4.736 4.736 4.313 0.423
RESID 16 (C): CA 57.800 57.800 60.846 -3.046
RESID 16 (C): CB 40.254 40.254 25.944 14.310
RESID 16 (C): H 7.844 7.844 7.635 0.209
RESID 17 (Q): N 115.128 115.128 117.174 -2.046
RESID 17 (Q): HA 4.213 4.213 4.030 0.183
RESID 17 (Q): CA 56.100 56.100 57.487 -1.387
RESID 17 (Q): CB 28.600 28.600 28.961 -0.361
RESID 17 (Q): H 7.381 7.381 7.497 -0.116
RESID 18 (L): N 120.972 120.972 119.427 1.545
RESID 18 (L): HA 4.506 4.506 4.551 -0.045
RESID 18 (L): CA 53.300 53.300 53.358 -0.058
RESID 18 (L): CB 42.094 42.094 42.618 -0.524
RESID 18 (L): H 7.286 7.286 7.596 -0.310
RESID 19 (A): N 127.694 127.694 128.498 -0.804
RESID 19 (A): HA 4.115 4.115 4.051 0.064
RESID 19 (A): CA 53.600 53.600 55.706 -2.106
RESID 19 (A): CB 17.900 17.900 18.532 -0.632
RESID 19 (A): H 8.556 8.556 8.960 -0.404
RESID 20 (N): N 116.006 116.006 114.752 1.254
RESID 20 (N): HA 4.628 4.628 4.455 0.173
RESID 20 (N): CA 54.700 54.700 55.814 -1.114
RESID 20 (N): CB 38.993 38.993 37.481 1.512
RESID 20 (N): H 9.044 9.044 8.764 0.280
RESID 21 (Q): N 122.731 122.731 120.437 2.294
RESID 21 (Q): HA 3.831 3.831 4.239 -0.408
RESID 21 (Q): CA 59.200 59.200 59.227 -0.027
RESID 21 (Q): CB 29.090 29.090 28.603 0.487
RESID 21 (Q): H 7.662 7.662 7.408 0.254
RESID 22 (C): N 118.925 118.925 119.903 -0.978
RESID 22 (C): HA 4.263 4.263 4.148 0.115
RESID 22 (C): CA 58.100 58.100 63.644 -5.544
RESID 22 (C): CB 38.500 38.500 26.372 12.128
RESID 22 (C): H 8.475 8.475 7.857 0.618
RESID 23 (N): N 118.714 118.714 118.185 0.529
RESID 23 (N): HA 3.806 3.806 4.470 -0.664
RESID 23 (N): CA 57.400 57.400 57.016 0.384
RESID 23 (N): CB 39.031 39.031 38.563 0.468
RESID 23 (N): H 7.972 7.972 8.237 -0.265
RESID 24 (Y): N 117.828 117.828 120.176 -2.348
RESID 24 (Y): HA 3.914 3.914 4.116 -0.202
RESID 24 (Y): CA 61.200 61.200 61.436 -0.236
RESID 24 (Y): CB 38.083 38.083 38.403 -0.320
RESID 24 (Y): H 8.107 8.107 7.886 0.221
RESID 25 (D): N 119.620 119.620 117.148 2.472
RESID 25 (D): HA 4.629 4.629 4.305 0.324
RESID 25 (D): CA 57.400 57.400 56.807 0.593
RESID 25 (D): CB 40.300 40.300 41.950 -1.650
RESID 25 (D): H 9.064 9.064 8.382 0.682
RESID 26 (C): N 120.031 120.031 120.474 -0.443
RESID 26 (C): HA 4.105 4.105 4.242 -0.137
RESID 26 (C): CA 60.200 60.200 61.683 -1.483
RESID 26 (C): CB 36.600 36.600 26.478 10.122
RESID 26 (C): H 9.280 9.280 8.393 0.887
RESID 27 (K): N 119.838 119.838 119.074 0.764
RESID 27 (K): HA 4.104 4.104 4.202 -0.098
RESID 27 (K): CA 59.300 59.300 57.927 1.373
RESID 27 (K): CB 32.200 32.200 31.885 0.315
RESID 27 (K): H 7.646 7.646 8.454 -0.808
RESID 28 (L): N 119.791 119.791 121.338 -1.547
RESID 28 (L): HA 4.035 4.035 4.270 -0.235
RESID 28 (L): CA 57.200 57.200 57.667 -0.467
RESID 28 (L): CB 41.992 41.992 42.640 -0.648
RESID 28 (L): H 8.257 8.257 7.856 0.401
RESID 29 (D): N 116.737 116.737 119.451 -2.714
RESID 29 (D): HA 4.476 4.476 4.659 -0.183
RESID 29 (D): CA 55.597 55.597 56.351 -0.754
RESID 29 (D): CB 40.300 40.300 41.558 -1.258
RESID 29 (D): H 8.977 8.977 8.545 0.432
RESID 30 (K): N 111.907 111.907 116.691 -4.784
RESID 30 (K): HA 4.481 4.481 4.321 0.160
RESID 30 (K): CA 52.979 52.979 56.400 -3.421
RESID 30 (K): CB 31.484 31.484 33.173 -1.689
RESID 30 (K): H 6.618 6.618 7.827 -1.209
RESID 31 (H): N 112.966 112.966 116.228 -3.262
RESID 31 (H): HA 4.542 4.542 4.294 0.248
RESID 31 (H): CA 55.900 55.900 56.863 -0.963
RESID 31 (H): CB 25.467 25.467 28.367 -2.901
RESID 31 (H): H 7.013 7.013 7.912 -0.899
RESID 32 (A): N 120.001 120.001 119.776 0.225
RESID 32 (A): HA 4.055 4.055 3.970 0.085
RESID 32 (A): CA 50.400 50.400 51.615 -1.215
RESID 32 (A): CB 18.900 18.900 19.649 -0.750
RESID 32 (A): H 7.644 7.644 7.241 0.403
RESID 33 (R): N 116.588 116.588 120.504 -3.916
RESID 33 (R): HA 4.137 4.137 3.990 0.147
RESID 33 (R): CA 57.898 57.898 59.091 -1.193
RESID 33 (R): CB 30.387 30.387 30.679 -0.292
RESID 33 (R): H 8.254 8.254 8.390 -0.136
RESID 34 (S): N 109.178 109.178 108.767 0.411
RESID 34 (S): HA 4.593 4.593 5.003 -0.410
RESID 34 (S): CA 57.500 57.500 57.010 0.490
RESID 34 (S): CB 64.825 64.825 67.154 -2.329
RESID 34 (S): H 7.989 7.989 7.635 0.354
RESID 35 (G): N 107.345 107.345 106.869 0.476
RESID 35 (G): CA 46.700 46.700 45.986 0.714
RESID 35 (G): H 8.633 8.633 8.567 0.066
RESID 36 (E): N 118.288 118.288 121.987 -3.699
RESID 36 (E): HA 4.292 4.292 4.912 -0.620
RESID 36 (E): CA 55.200 55.200 53.892 1.308
RESID 36 (E): CB 32.664 32.664 34.606 -1.942
RESID 36 (E): H 8.236 8.236 8.552 -0.316
RESID 37 (C): N 120.776 120.776 118.990 1.786
RESID 37 (C): HA 6.003 6.003 5.163 0.840
RESID 37 (C): CA 56.200 56.200 58.670 -2.470
RESID 37 (C): CB 45.700 45.700 28.539 17.161
RESID 37 (C): H 8.856 8.856 8.678 0.178
RESID 38 (F): N 121.520 121.520 122.109 -0.589
RESID 38 (F): HA 4.687 4.687 4.854 -0.167
RESID 38 (F): CA 56.500 56.500 55.664 0.836
RESID 38 (F): CB 43.013 43.013 42.386 0.627
RESID 38 (F): H 9.082 9.082 9.207 -0.125
RESID 39 (Y): N 122.581 122.581 122.125 0.456
RESID 39 (Y): HA 4.612 4.612 4.706 -0.094
RESID 39 (Y): CA 57.800 57.800 57.271 0.529
RESID 39 (Y): CB 38.100 38.100 37.911 0.189
RESID 39 (Y): H 8.683 8.683 8.604 0.079
RESID 40 (K): N 126.022 126.022 125.112 0.910
RESID 40 (K): HA 4.319 4.319 4.619 -0.300
RESID 40 (K): CA 55.700 55.700 54.882 0.818
RESID 40 (K): CB 32.800 32.800 34.271 -1.471
RESID 40 (K): H 8.319 8.319 8.450 -0.131
RESID 41 (E): N 120.017 120.017 118.933 1.084
RESID 41 (E): HA 4.127 4.127 4.102 0.025
RESID 41 (E): CA 56.800 56.800 58.291 -1.491
RESID 41 (E): CB 29.063 29.063 29.898 -0.835
RESID 41 (E): H 8.657 8.657 8.626 0.031
RESID 42 (K): N 116.887 116.887 120.167 -3.280
RESID 42 (K): HA 3.792 3.792 4.204 -0.412
RESID 42 (K): CA 57.700 57.700 58.241 -0.541
RESID 42 (K): CB 30.800 30.800 32.450 -1.650
RESID 42 (K): H 8.468 8.468 8.488 -0.020
RESID 43 (R): N 115.559 115.559 116.155 -0.596
RESID 43 (R): HA 4.226 4.226 4.501 -0.275
RESID 43 (R): CA 56.000 56.000 55.908 0.091
RESID 43 (R): CB 29.800 29.800 31.248 -1.448
RESID 43 (R): H 8.165 8.165 8.008 0.157
RESID 44 (N): N 117.868 117.868 118.742 -0.874
RESID 44 (N): HA 4.881 4.881 4.598 0.283
RESID 44 (N): CA 52.400 52.400 54.042 -1.642
RESID 44 (N): CB 39.200 39.200 38.963 0.237
RESID 44 (N): H 7.983 7.983 7.872 0.111
RESID 45 (L): N 125.712 125.712 121.260 4.452
RESID 45 (L): HA 4.306 4.306 4.582 -0.276
RESID 45 (L): CA 55.100 55.100 53.727 1.373
RESID 45 (L): CB 43.067 43.067 45.540 -2.473
RESID 45 (L): H 8.193 8.193 8.298 -0.105
RESID 46 (Q): N 120.613 120.613 119.502 1.111
RESID 46 (Q): HA 4.665 4.665 4.680 -0.015
RESID 46 (Q): CA 54.000 54.000 54.219 -0.219
RESID 46 (Q): CB 32.961 32.961 34.107 -1.146
RESID 46 (Q): H 8.425 8.425 8.535 -0.110
RESID 47 (C): N 122.193 122.193 120.974 1.219
RESID 47 (C): HA 4.803 4.803 4.861 -0.058
RESID 47 (C): CA 54.700 54.700 58.610 -3.910
RESID 47 (C): CB 38.000 38.000 28.031 9.969
RESID 47 (C): H 9.198 9.198 8.943 0.255
RESID 48 (I): N 129.093 129.093 125.601 3.492
RESID 48 (I): HA 4.300 4.300 4.726 -0.426
RESID 48 (I): CA 60.200 60.200 59.633 0.567
RESID 48 (I): CB 38.100 38.100 40.756 -2.656
RESID 48 (I): H 8.696 8.696 9.116 -0.420
RESID 49 (C): N 126.279 126.279 123.876 2.403
RESID 49 (C): HA 5.267 5.267 4.518 0.749
RESID 49 (C): CA 51.387 51.387 58.742 -7.355
RESID 49 (C): CB 35.547 35.547 29.624 5.923
RESID 49 (C): H 8.555 8.555 8.974 -0.419
RESID 50 (D): N 122.491 122.491 118.774 3.717
RESID 50 (D): HA 5.463 5.463 4.913 0.550
RESID 50 (D): CA 52.100 52.100 53.895 -1.795
RESID 50 (D): CB 43.046 43.046 44.682 -1.636
RESID 50 (D): H 8.813 8.813 8.479 0.334
RESID 51 (Y): N 124.921 124.921 123.393 1.528
RESID 51 (Y): HA 4.200 4.200 4.640 -0.440
RESID 51 (Y): CA 59.100 59.100 58.124 0.976
RESID 51 (Y): CB 38.500 38.500 38.447 0.053
RESID 51 (Y): H 9.633 9.633 7.960 1.673
RESID 52 (C): N 120.435 120.435 115.759 4.676
RESID 52 (C): HA 4.414 4.414 4.763 -0.349
RESID 52 (C): CA 54.800 54.800 57.536 -2.736
RESID 52 (C): CB 44.000 44.000 29.294 14.706
RESID 52 (C): H 9.550 9.550 8.629 0.921
RESID 53 (E): N 120.972 120.972 118.837 2.135
RESID 53 (E): HA 4.247 4.247 4.465 -0.218
RESID 53 (E): CA 55.300 55.300 55.339 -0.039
RESID 53 (E): CB 31.073 31.073 30.950 0.123
RESID 53 (E): H 8.335 8.335 8.223 0.112
N HA C CA CB H
RESID 4 (C): 2.846 0.107 ----- -3.483 13.750 0.238
RESID 5 (K): -4.085 0.997 ----- -1.800 0.815 -0.103
RESID 6 (K): -1.858 0.149 ----- 1.055 0.440 1.223
RESID 7 (V): 2.376 0.046 ----- 0.600 -0.131 0.233
RESID 8 (Y): 0.398 0.031 ----- -3.640 -4.268 0.984
RESID 9 (E): 7.730 0.056 ----- -0.808 -1.051 0.060
RESID 10 (N): 2.718 -0.436 ----- 0.785 -1.582 1.017
RESID 11 (Y): 0.329 -0.635 ----- 2.123 -0.622 -0.808
RESID 12 (P): ----- -0.115 ----- -0.965 -2.311 -----
RESID 13 (V): -1.926 0.049 ----- 0.911 -0.687 -0.431
RESID 14 (S): 1.911 -0.137 ----- -0.209 -1.585 0.238
RESID 15 (K): -0.663 -0.074 ----- 0.573 -0.933 -0.524
RESID 16 (C): -3.185 0.423 ----- -3.046 14.310 0.209
RESID 17 (Q): -2.046 0.183 ----- -1.387 -0.361 -0.116
RESID 18 (L): 1.545 -0.045 ----- -0.058 -0.524 -0.310
RESID 19 (A): -0.804 0.064 ----- -2.106 -0.632 -0.404
RESID 20 (N): 1.254 0.173 ----- -1.114 1.512 0.280
RESID 21 (Q): 2.294 -0.408 ----- -0.027 0.487 0.254
RESID 22 (C): -0.978 0.115 ----- -5.544 12.128 0.618
RESID 23 (N): 0.529 -0.664 ----- 0.384 0.468 -0.265
RESID 24 (Y): -2.348 -0.202 ----- -0.236 -0.320 0.221
RESID 25 (D): 2.472 0.324 ----- 0.593 -1.650 0.682
RESID 26 (C): -0.443 -0.137 ----- -1.483 10.122 0.887
RESID 27 (K): 0.764 -0.098 ----- 1.373 0.315 -0.808
RESID 28 (L): -1.547 -0.235 ----- -0.467 -0.648 0.401
RESID 29 (D): -2.714 -0.183 ----- -0.754 -1.258 0.432
RESID 30 (K): -4.784 0.160 ----- -3.421 -1.689 -1.209
RESID 31 (H): -3.262 0.248 ----- -0.963 -2.901 -0.899
RESID 32 (A): 0.225 0.085 ----- -1.215 -0.750 0.403
RESID 33 (R): -3.916 0.147 ----- -1.193 -0.292 -0.136
RESID 34 (S): 0.411 -0.410 ----- 0.490 -2.329 0.354
RESID 35 (G): 0.476 ----- ----- 0.714 ----- 0.066
RESID 36 (E): -3.699 -0.620 ----- 1.308 -1.942 -0.316
RESID 37 (C): 1.786 0.840 ----- -2.470 17.161 0.178
RESID 38 (F): -0.589 -0.167 ----- 0.836 0.627 -0.125
RESID 39 (Y): 0.456 -0.094 ----- 0.529 0.189 0.079
RESID 40 (K): 0.910 -0.300 ----- 0.818 -1.471 -0.131
RESID 41 (E): 1.084 0.025 ----- -1.491 -0.835 0.031
RESID 42 (K): -3.280 -0.412 ----- -0.541 -1.650 -0.020
RESID 43 (R): -0.596 -0.275 ----- 0.091 -1.448 0.157
RESID 44 (N): -0.874 0.283 ----- -1.642 0.237 0.111
RESID 45 (L): 4.452 -0.276 ----- 1.373 -2.473 -0.105
RESID 46 (Q): 1.111 -0.015 ----- -0.219 -1.146 -0.110
RESID 47 (C): 1.219 -0.058 ----- -3.910 9.969 0.255
RESID 48 (I): 3.492 -0.426 ----- 0.567 -2.656 -0.420
RESID 49 (C): 2.403 0.749 ----- -7.355 5.923 -0.419
RESID 50 (D): 3.717 0.550 ----- -1.795 -1.636 0.334
RESID 51 (Y): 1.528 -0.440 ----- 0.976 0.053 1.673
RESID 52 (C): 4.676 -0.349 ----- -2.736 14.706 0.921
RESID 53 (E): 2.135 -0.218 ----- -0.039 0.123 0.112
DATA CS_STAT_INFO N RMS: 2.557 ppm Count: 49 Average Difference: -0.279 +/- 2.568 ppm
DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 52 Average Difference: 0.025 +/- 0.356 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: 2.006 ppm Count: 51 Average Difference: 0.786 +/- 1.864 ppm
DATA CS_STAT_INFO CB RMS: 5.248 ppm Count: 50 Average Difference: -1.207 +/- 5.159 ppm
DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 50 Average Difference: -0.092 +/- 0.548 ppm