For BMRB entry 19943:
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For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 2 (L): N 120.763 120.763 121.746 -0.983
RESID 2 (L): HA 4.481 4.481 4.266 0.215
RESID 2 (L): CA 53.827 53.827 55.960 -2.133
RESID 2 (L): CB 42.229 42.229 40.305 1.924
RESID 2 (L): H 7.874 7.874 8.038 -0.164
RESID 3 (T): N 118.330 118.330 118.528 -0.198
RESID 3 (T): HA 4.469 4.469 4.645 -0.176
RESID 3 (T): CA 61.391 61.391 61.052 0.339
RESID 3 (T): CB 69.496 69.496 71.691 -2.195
RESID 3 (T): H 7.905 7.905 8.293 -0.388
RESID 4 (T): N 122.024 122.024 116.362 5.662
RESID 4 (T): HA 5.246 5.246 5.146 0.100
RESID 4 (T): CA 61.595 61.595 59.613 1.982
RESID 4 (T): CB 69.027 69.027 70.508 -1.481
RESID 4 (T): H 8.504 8.504 8.408 0.096
RESID 5 (I): N 122.667 122.667 123.707 -1.040
RESID 5 (I): HA 4.973 4.973 4.593 0.380
RESID 5 (I): CA 57.971 57.971 59.490 -1.519
RESID 5 (I): CB 41.724 41.724 41.937 -0.213
RESID 5 (I): H 8.903 8.903 8.980 -0.077
RESID 6 (S): N 123.156 123.156 121.699 1.457
RESID 6 (S): HA 4.785 4.785 4.839 -0.054
RESID 6 (S): H 9.139 9.139 8.380 0.759
RESID 7 (P): HA 4.005 4.005 4.578 -0.573
RESID 7 (P): CA 65.510 65.510 64.702 0.808
RESID 7 (P): CB 30.924 30.924 31.895 -0.971
RESID 8 (H): N 114.319 114.319 117.802 -3.483
RESID 8 (H): HA 3.989 3.989 4.475 -0.486
RESID 8 (H): CA 60.050 60.050 58.961 1.089
RESID 8 (H): CB 28.613 28.613 29.794 -1.181
RESID 8 (H): H 8.081 8.081 8.190 -0.109
RESID 9 (D): N 121.300 121.300 117.494 3.806
RESID 9 (D): HA 4.358 4.358 4.327 0.031
RESID 9 (D): CA 56.455 56.455 55.686 0.769
RESID 9 (D): CB 38.699 38.699 40.634 -1.935
RESID 9 (D): H 7.620 7.620 8.537 -0.917
RESID 10 (A): N 123.991 123.991 121.806 2.185
RESID 10 (A): HA 3.770 3.770 4.217 -0.447
RESID 10 (A): CA 54.331 54.331 54.969 -0.638
RESID 10 (A): CB 17.549 17.549 18.598 -1.049
RESID 10 (A): H 8.808 8.808 7.825 0.983
RESID 11 (Q): N 118.128 118.128 117.392 0.736
RESID 11 (Q): HA 3.991 3.991 4.107 -0.116
RESID 11 (Q): CA 59.521 59.521 58.729 0.792
RESID 11 (Q): CB 27.605 27.605 28.629 -1.024
RESID 11 (Q): H 8.332 8.332 8.013 0.319
RESID 12 (E): N 119.307 119.307 119.774 -0.467
RESID 12 (E): HA 4.023 4.023 4.153 -0.130
RESID 12 (E): CA 58.476 58.476 58.389 0.087
RESID 12 (E): CB 28.532 28.532 29.813 -1.281
RESID 12 (E): H 7.191 7.191 7.310 -0.119
RESID 13 (L): N 120.678 120.678 120.292 0.386
RESID 13 (L): HA 3.880 3.880 3.915 -0.035
RESID 13 (L): CA 56.852 56.852 58.010 -1.158
RESID 13 (L): CB 40.920 40.920 41.084 -0.164
RESID 13 (L): H 7.554 7.554 7.535 0.019
RESID 14 (I): N 123.021 123.021 118.330 4.691
RESID 14 (I): HA 3.892 3.892 3.884 0.008
RESID 14 (I): CA 63.912 63.912 64.784 -0.872
RESID 14 (I): CB 38.115 38.115 38.146 -0.031
RESID 14 (I): H 8.710 8.710 8.426 0.284
RESID 15 (A): N 124.504 124.504 117.809 6.695
RESID 15 (A): HA 4.164 4.164 4.219 -0.055
RESID 15 (A): CA 54.257 54.257 52.438 1.819
RESID 15 (A): CB 17.040 17.040 18.825 -1.785
RESID 15 (A): H 7.758 7.758 7.936 -0.178
RESID 16 (R): N 115.990 115.990 117.126 -1.136
RESID 16 (R): HA 4.385 4.385 4.570 -0.185
RESID 16 (R): CA 55.416 55.416 56.529 -1.113
RESID 16 (R): CB 29.771 29.771 32.539 -2.768
RESID 16 (R): H 7.252 7.252 8.457 -1.205
RESID 17 (G): N 107.981 107.981 105.490 2.491
RESID 17 (G): CA 44.761 44.761 45.503 -0.742
RESID 17 (G): H 7.749 7.749 8.315 -0.566
RESID 18 (A): N 123.914 123.914 126.620 -2.706
RESID 18 (A): HA 4.223 4.223 4.312 -0.089
RESID 18 (A): CA 52.270 52.270 52.966 -0.696
RESID 18 (A): CB 18.643 18.643 18.835 -0.192
RESID 18 (A): H 7.940 7.940 7.738 0.202
RESID 19 (K): N 119.436 119.436 125.443 -6.007
RESID 19 (K): HA 4.301 4.301 4.569 -0.268
RESID 19 (K): CA 52.818 52.818 54.897 -2.079
RESID 19 (K): CB 32.856 32.856 33.881 -1.025
RESID 19 (K): H 7.544 7.544 8.294 -0.750
RESID 20 (L): N 127.401 127.401 127.637 -0.236
RESID 20 (L): HA 5.100 5.100 5.257 -0.157
RESID 20 (L): CA 52.314 52.314 53.557 -1.243
RESID 20 (L): CB 43.235 43.235 45.071 -1.836
RESID 20 (L): H 8.727 8.727 8.578 0.149
RESID 21 (I): N 128.186 128.186 124.383 3.803
RESID 21 (I): HA 4.549 4.549 4.563 -0.014
RESID 21 (I): CA 59.589 59.589 58.600 0.989
RESID 21 (I): CB 38.559 38.559 39.637 -1.078
RESID 21 (I): H 9.356 9.356 8.877 0.479
RESID 22 (D): N 129.968 129.968 124.496 5.472
RESID 22 (D): HA 3.809 3.809 4.550 -0.741
RESID 22 (D): CA 51.435 51.435 53.401 -1.966
RESID 22 (D): CB 42.103 42.103 40.453 1.650
RESID 22 (D): H 8.589 8.589 8.333 0.256
RESID 23 (I): N 116.266 116.266 119.760 -3.494
RESID 23 (I): HA 5.229 5.229 4.295 0.934
RESID 23 (I): CA 59.374 59.374 60.835 -1.461
RESID 23 (I): CB 37.327 37.327 35.817 1.510
RESID 23 (I): H 7.842 7.842 7.602 0.240
RESID 24 (R): N 125.001 125.001 121.066 3.935
RESID 24 (R): HA 4.169 4.169 4.533 -0.364
RESID 24 (R): CA 55.943 55.943 55.644 0.299
RESID 24 (R): CB 30.135 30.135 31.729 -1.594
RESID 24 (R): H 8.195 8.195 7.965 0.230
RESID 25 (D): N 112.839 112.839 118.812 -5.973
RESID 25 (D): HA 4.537 4.537 4.865 -0.328
RESID 25 (D): CA 53.870 53.870 53.285 0.585
RESID 25 (D): CB 41.327 41.327 43.731 -2.404
RESID 25 (D): H 7.625 7.625 8.001 -0.376
RESID 26 (A): N 122.145 122.145 121.910 0.235
RESID 26 (A): HA 3.931 3.931 4.572 -0.641
RESID 26 (A): CA 54.931 54.931 53.938 0.993
RESID 26 (A): CB 17.520 17.520 19.813 -2.293
RESID 26 (A): H 8.730 8.730 8.549 0.181
RESID 27 (D): N 115.380 115.380 119.561 -4.181
RESID 27 (D): HA 4.299 4.299 4.287 0.012
RESID 27 (D): CA 56.451 56.451 58.532 -2.081
RESID 27 (D): CB 39.174 39.174 40.261 -1.087
RESID 27 (D): H 8.686 8.686 8.743 -0.057
RESID 28 (E): N 120.081 120.081 118.387 1.694
RESID 28 (E): HA 4.086 4.086 4.046 0.040
RESID 28 (E): CA 58.326 58.326 59.143 -0.817
RESID 28 (E): CB 28.689 28.689 28.990 -0.301
RESID 28 (E): H 7.397 7.397 8.804 -1.407
RESID 29 (Y): N 121.205 121.205 119.716 1.489
RESID 29 (Y): HA 4.083 4.083 4.406 -0.323
RESID 29 (Y): CA 60.378 60.378 60.624 -0.246
RESID 29 (Y): CB 38.699 38.699 38.218 0.481
RESID 29 (Y): H 7.488 7.488 7.681 -0.193
RESID 30 (L): N 118.828 118.828 117.830 0.998
RESID 30 (L): HA 3.909 3.909 3.994 -0.085
RESID 30 (L): CA 56.348 56.348 57.013 -0.665
RESID 30 (L): CB 41.240 41.240 42.047 -0.807
RESID 30 (L): H 8.200 8.200 7.607 0.593
RESID 31 (R): N 118.220 118.220 117.328 0.892
RESID 31 (R): HA 4.101 4.101 4.033 0.068
RESID 31 (R): CA 58.365 58.365 59.106 -0.741
RESID 31 (R): CB 30.196 30.196 30.624 -0.428
RESID 31 (R): H 7.108 7.108 7.501 -0.393
RESID 32 (E): N 117.980 117.980 114.428 3.552
RESID 32 (E): HA 4.885 4.885 4.438 0.447
RESID 32 (E): CA 55.339 55.339 55.845 -0.506
RESID 32 (E): CB 31.698 31.698 32.778 -1.080
RESID 32 (E): H 7.495 7.495 7.914 -0.419
RESID 33 (H): N 118.257 118.257 117.801 0.456
RESID 33 (H): HA 4.552 4.552 4.736 -0.184
RESID 33 (H): CA 53.766 53.766 55.279 -1.513
RESID 33 (H): CB 29.940 29.940 32.560 -2.620
RESID 33 (H): H 8.274 8.274 8.318 -0.044
RESID 34 (I): N 127.809 127.809 115.297 12.512
RESID 34 (I): HA 3.946 3.946 3.987 -0.041
RESID 34 (I): CA 59.682 59.682 59.647 0.035
RESID 34 (I): CB 37.959 37.959 41.184 -3.225
RESID 34 (I): H 9.984 9.984 7.764 2.220
RESID 35 (P): HA 4.196 4.196 3.821 0.375
RESID 36 (E): N 114.414 114.414 120.324 -5.910
RESID 36 (E): HA 4.087 4.087 3.889 0.198
RESID 36 (E): CA 57.861 57.861 57.703 0.158
RESID 36 (E): CB 28.091 28.091 28.913 -0.822
RESID 36 (E): H 8.557 8.557 8.054 0.503
RESID 37 (A): N 122.882 122.882 124.030 -1.148
RESID 37 (A): HA 4.467 4.467 4.967 -0.500
RESID 37 (A): CA 51.978 51.978 51.120 0.858
RESID 37 (A): CB 20.438 20.438 22.411 -1.973
RESID 37 (A): H 8.098 8.098 8.015 0.083
RESID 38 (D): N 124.471 124.471 120.327 4.144
RESID 38 (D): HA 4.843 4.843 5.127 -0.284
RESID 38 (D): CA 52.614 52.614 53.354 -0.740
RESID 38 (D): CB 44.402 44.402 44.852 -0.450
RESID 38 (D): H 8.988 8.988 8.266 0.722
RESID 39 (L): N 123.936 123.936 124.644 -0.708
RESID 39 (L): HA 4.328 4.328 4.034 0.294
RESID 39 (L): CA 53.846 53.846 55.877 -2.031
RESID 39 (L): CB 41.220 41.220 42.139 -0.918
RESID 39 (L): H 8.115 8.115 8.536 -0.421
RESID 40 (A): N 131.297 131.297 127.462 3.835
RESID 40 (A): HA 4.407 4.407 4.560 -0.153
RESID 40 (A): CA 48.784 48.784 50.987 -2.203
RESID 40 (A): CB 17.979 17.979 19.424 -1.445
RESID 40 (A): H 8.655 8.655 8.246 0.409
RESID 41 (P): HA 4.104 4.104 4.832 -0.728
RESID 41 (P): CA 61.391 61.391 62.080 -0.689
RESID 41 (P): CB 32.097 32.097 32.818 -0.721
RESID 42 (L): N 125.573 125.573 123.900 1.673
RESID 42 (L): HA 3.871 3.871 3.928 -0.057
RESID 42 (L): CA 57.861 57.861 57.855 0.006
RESID 42 (L): CB 40.826 40.826 41.514 -0.688
RESID 42 (L): H 8.292 8.292 8.607 -0.315
RESID 43 (S): N 110.669 110.669 113.872 -3.203
RESID 43 (S): HA 4.144 4.144 4.156 -0.012
RESID 43 (S): CA 60.497 60.497 61.736 -1.239
RESID 43 (S): CB 61.416 61.416 63.061 -1.645
RESID 43 (S): H 8.434 8.434 8.213 0.221
RESID 44 (V): N 123.933 123.933 121.145 2.788
RESID 44 (V): HA 3.824 3.824 3.970 -0.146
RESID 44 (V): CA 64.924 64.924 63.755 1.169
RESID 44 (V): CB 31.135 31.135 32.242 -1.107
RESID 44 (V): H 7.156 7.156 8.372 -1.216
RESID 45 (L): N 121.150 121.150 121.271 -0.121
RESID 45 (L): HA 3.823 3.823 4.026 -0.203
RESID 45 (L): CA 56.852 56.852 58.617 -1.766
RESID 45 (L): CB 40.798 40.798 40.780 0.018
RESID 45 (L): H 7.979 7.979 8.051 -0.072
RESID 46 (E): N 116.256 116.256 118.218 -1.962
RESID 46 (E): HA 3.808 3.808 4.066 -0.258
RESID 46 (E): CA 58.365 58.365 58.862 -0.497
RESID 46 (E): CB 29.624 29.624 29.509 0.115
RESID 46 (E): H 8.492 8.492 7.934 0.558
RESID 47 (Q): N 117.261 117.261 116.401 0.860
RESID 47 (Q): HA 4.279 4.279 4.248 0.031
RESID 47 (Q): CA 56.852 56.852 57.503 -0.651
RESID 47 (Q): CB 29.119 29.119 29.480 -0.361
RESID 47 (Q): H 7.407 7.407 8.051 -0.644
RESID 48 (S): N 111.726 111.726 112.334 -0.608
RESID 48 (S): HA 4.554 4.554 4.634 -0.080
RESID 48 (S): CA 57.956 57.956 57.808 0.148
RESID 48 (S): CB 63.912 63.912 65.588 -1.676
RESID 48 (S): H 8.561 8.561 8.101 0.460
RESID 49 (G): N 111.545 111.545 110.029 1.516
RESID 49 (G): CA 43.894 43.894 44.378 -0.484
RESID 49 (G): H 7.836 7.836 7.482 0.354
RESID 50 (L): N 121.541 121.541 122.857 -1.316
RESID 50 (L): HA 4.239 4.239 4.368 -0.129
RESID 50 (L): CA 51.985 51.985 54.299 -2.314
RESID 50 (L): CB 42.674 42.674 41.402 1.272
RESID 50 (L): H 8.546 8.546 8.494 0.052
RESID 51 (P): HA 4.342 4.342 4.615 -0.273
RESID 51 (P): CB 31.639 31.639 32.793 -1.154
RESID 52 (A): N 127.008 127.008 122.048 4.960
RESID 52 (A): HA 3.849 3.849 4.207 -0.358
RESID 52 (A): CA 54.883 54.883 54.422 0.461
RESID 52 (A): CB 17.715 17.715 18.832 -1.117
RESID 52 (A): H 8.538 8.538 8.274 0.264
RESID 53 (K): N 114.535 114.535 118.122 -3.587
RESID 53 (K): HA 4.139 4.139 4.084 0.055
RESID 53 (K): CA 56.852 56.852 58.378 -1.526
RESID 53 (K): CB 31.386 31.386 31.938 -0.552
RESID 53 (K): H 8.326 8.326 8.364 -0.038
RESID 54 (L): N 118.515 118.515 119.056 -0.541
RESID 54 (L): HA 4.297 4.297 4.631 -0.334
RESID 54 (L): CA 53.485 53.485 54.024 -0.539
RESID 54 (L): CB 40.857 40.857 41.505 -0.648
RESID 54 (L): H 7.745 7.745 7.551 0.194
RESID 55 (R): N 117.612 117.612 118.176 -0.564
RESID 55 (R): HA 3.979 3.979 4.454 -0.475
RESID 55 (R): CA 56.949 56.949 54.623 2.325
RESID 55 (R): CB 28.613 28.613 30.255 -1.641
RESID 55 (R): H 6.938 6.938 7.689 -0.751
RESID 56 (H): N 123.269 123.269 121.370 1.899
RESID 56 (H): HA 4.614 4.614 4.275 0.339
RESID 56 (H): CA 54.879 54.879 57.485 -2.606
RESID 56 (H): CB 32.648 32.648 30.725 1.923
RESID 56 (H): H 7.237 7.237 8.029 -0.792
RESID 57 (E): N 120.895 120.895 120.938 -0.043
RESID 57 (E): HA 4.036 4.036 3.778 0.258
RESID 57 (E): CA 58.871 58.871 58.795 0.076
RESID 57 (E): CB 29.158 29.158 29.818 -0.660
RESID 57 (E): H 7.625 7.625 8.241 -0.616
RESID 58 (Q): N 118.664 118.664 114.268 4.396
RESID 58 (Q): HA 5.425 5.425 4.915 0.510
RESID 58 (Q): CA 54.910 54.910 54.833 0.077
RESID 58 (Q): CB 32.285 32.285 32.281 0.004
RESID 58 (Q): H 8.336 8.336 6.840 1.496
RESID 59 (I): N 123.505 123.505 119.668 3.837
RESID 59 (I): HA 4.523 4.523 4.930 -0.407
RESID 59 (I): CA 58.869 58.869 59.323 -0.454
RESID 59 (I): CB 42.332 42.332 42.205 0.127
RESID 59 (I): H 8.687 8.687 9.182 -0.495
RESID 60 (I): N 126.464 126.464 118.616 7.848
RESID 60 (I): HA 4.996 4.996 4.650 0.346
RESID 60 (I): CA 57.357 57.357 59.602 -2.245
RESID 60 (I): CB 39.140 39.140 42.885 -3.745
RESID 60 (I): H 9.005 9.005 8.765 0.240
RESID 61 (F): N 124.441 124.441 119.553 4.888
RESID 61 (F): HA 5.792 5.792 5.178 0.614
RESID 61 (F): CA 56.178 56.178 56.080 0.098
RESID 61 (F): CB 42.879 42.879 43.334 -0.455
RESID 61 (F): H 8.933 8.933 8.706 0.227
RESID 62 (H): N 117.494 117.494 115.444 2.050
RESID 62 (H): HA 5.930 5.930 5.052 0.878
RESID 62 (H): CA 53.322 53.322 55.418 -2.096
RESID 62 (H): CB 35.673 35.673 32.523 3.150
RESID 62 (H): H 9.191 9.191 8.292 0.899
RESID 63 (C): N 120.220 120.220 115.488 4.732
RESID 63 (C): HA 5.032 5.032 4.506 0.526
RESID 63 (C): CA 56.131 56.131 56.621 -0.490
RESID 63 (C): CB 28.109 28.109 31.847 -3.738
RESID 63 (C): H 8.131 8.131 8.252 -0.121
RESID 65 (A): N 119.272 119.272 119.559 -0.287
RESID 65 (A): HA 5.088 5.088 4.777 0.311
RESID 65 (A): CA 49.793 49.793 52.305 -2.512
RESID 65 (A): CB 19.775 19.775 19.867 -0.092
RESID 65 (A): H 8.972 8.972 7.478 1.494
RESID 66 (G): N 113.296 113.296 110.567 2.729
RESID 66 (G): CA 44.934 44.934 45.818 -0.884
RESID 66 (G): H 8.737 8.737 8.572 0.165
RESID 67 (K): N 121.300 121.300 119.964 1.336
RESID 67 (K): HA 4.208 4.208 3.947 0.261
RESID 67 (K): CA 58.400 58.400 57.228 1.172
RESID 67 (K): H 8.169 8.169 7.904 0.265
RESID 68 (R): N 126.092 126.092 119.077 7.015
RESID 68 (R): HA 4.200 4.200 4.452 -0.252
RESID 68 (R): H 9.067 9.067 8.474 0.593
RESID 69 (T): N 117.153 117.153 111.413 5.740
RESID 69 (T): HA 3.576 3.576 4.074 -0.498
RESID 69 (T): CA 65.397 65.397 64.911 0.486
RESID 69 (T): CB 66.938 66.938 68.391 -1.454
RESID 69 (T): H 10.147 10.147 8.154 1.993
RESID 70 (S): N 113.686 113.686 117.526 -3.840
RESID 70 (S): HA 4.126 4.126 4.363 -0.237
RESID 70 (S): CA 61.391 61.391 60.559 0.832
RESID 70 (S): CB 65.425 65.425 62.819 2.606
RESID 70 (S): H 7.347 7.347 8.398 -1.051
RESID 71 (N): N 118.257 118.257 119.216 -0.959
RESID 71 (N): HA 4.191 4.191 4.657 -0.466
RESID 71 (N): CA 54.596 54.596 55.023 -0.427
RESID 71 (N): CB 38.391 38.391 38.739 -0.348
RESID 71 (N): H 7.863 7.863 8.657 -0.794
RESID 72 (N): N 115.529 115.529 116.771 -1.242
RESID 72 (N): HA 5.126 5.126 4.948 0.178
RESID 72 (N): CA 52.343 52.343 52.789 -0.446
RESID 72 (N): CB 39.165 39.165 39.870 -0.705
RESID 72 (N): H 7.252 7.252 7.670 -0.418
RESID 73 (A): N 125.388 125.388 123.351 2.037
RESID 73 (A): HA 3.706 3.706 4.002 -0.296
RESID 73 (A): CA 56.348 56.348 54.668 1.680
RESID 73 (A): CB 18.528 18.528 18.762 -0.234
RESID 73 (A): H 7.102 7.102 7.172 -0.070
RESID 74 (D): N 115.501 115.501 118.599 -3.098
RESID 74 (D): HA 4.218 4.218 4.366 -0.148
RESID 74 (D): CA 55.844 55.844 57.765 -1.921
RESID 74 (D): CB 38.699 38.699 40.658 -1.959
RESID 74 (D): H 8.365 8.365 8.377 -0.012
RESID 75 (K): N 122.469 122.469 120.133 2.336
RESID 75 (K): HA 4.028 4.028 4.167 -0.139
RESID 75 (K): CA 57.861 57.861 57.999 -0.138
RESID 75 (K): CB 31.660 31.660 32.264 -0.604
RESID 75 (K): H 7.570 7.570 7.509 0.061
RESID 76 (L): N 119.196 119.196 118.793 0.403
RESID 76 (L): HA 3.540 3.540 3.820 -0.280
RESID 76 (L): CA 56.852 56.852 57.806 -0.954
RESID 76 (L): CB 39.239 39.239 41.143 -1.904
RESID 76 (L): H 8.069 8.069 7.911 0.158
RESID 77 (A): N 120.302 120.302 122.462 -2.160
RESID 77 (A): HA 3.973 3.973 4.050 -0.077
RESID 77 (A): CA 53.792 53.792 54.789 -0.997
RESID 77 (A): CB 17.353 17.353 18.269 -0.916
RESID 77 (A): H 8.062 8.062 7.559 0.503
RESID 78 (A): N 119.602 119.602 120.012 -0.410
RESID 78 (A): HA 4.138 4.138 4.174 -0.036
RESID 78 (A): CA 54.049 54.049 54.004 0.045
RESID 78 (A): CB 17.520 17.520 18.524 -1.004
RESID 78 (A): H 7.272 7.272 7.621 -0.349
RESID 79 (I): N 118.809 118.809 117.289 1.520
RESID 79 (I): HA 3.799 3.799 3.916 -0.117
RESID 79 (I): CA 63.614 63.614 63.392 0.222
RESID 79 (I): CB 38.422 38.422 38.999 -0.577
RESID 79 (I): H 8.170 8.170 7.660 0.510
RESID 80 (A): N 118.736 118.736 120.566 -1.830
RESID 80 (A): HA 4.443 4.443 4.402 0.041
RESID 80 (A): CA 50.801 50.801 52.430 -1.629
RESID 80 (A): CB 19.612 19.612 19.824 -0.212
RESID 80 (A): H 7.853 7.853 8.432 -0.579
RESID 81 (A): N 124.485 124.485 121.577 2.908
RESID 81 (A): HA 4.443 4.443 4.321 0.122
RESID 81 (A): CA 51.305 51.305 51.129 0.176
RESID 81 (A): CB 16.511 16.511 17.663 -1.152
RESID 81 (A): H 7.190 7.190 7.796 -0.606
RESID 83 (A): N 128.367 128.367 123.391 4.976
RESID 83 (A): HA 4.130 4.130 3.989 0.141
RESID 83 (A): CA 52.314 52.314 52.681 -0.367
RESID 83 (A): CB 19.001 19.001 18.961 0.040
RESID 83 (A): H 8.472 8.472 7.215 1.257
RESID 84 (E): N 122.108 122.108 123.822 -1.714
RESID 84 (E): HA 4.224 4.224 3.798 0.426
RESID 84 (E): CA 55.937 55.937 57.202 -1.264
RESID 84 (E): CB 30.213 30.213 28.389 1.824
RESID 84 (E): H 8.101 8.101 8.439 -0.338
RESID 85 (I): N 122.808 122.808 123.492 -0.684
RESID 85 (I): HA 5.226 5.226 4.706 0.520
RESID 85 (I): CA 58.365 58.365 59.380 -1.015
RESID 85 (I): CB 39.707 39.707 41.454 -1.747
RESID 85 (I): H 7.839 7.839 7.827 0.012
RESID 86 (F): N 122.937 122.937 118.692 4.245
RESID 86 (F): HA 5.393 5.393 5.263 0.130
RESID 86 (F): CA 54.509 54.509 56.714 -2.205
RESID 86 (F): CB 42.878 42.878 42.703 0.174
RESID 86 (F): H 8.986 8.986 7.625 1.361
RESID 87 (L): N 120.712 120.712 118.690 2.022
RESID 87 (L): HA 5.302 5.302 5.211 0.091
RESID 87 (L): CA 51.810 51.810 53.774 -1.964
RESID 87 (L): CB 42.059 42.059 45.459 -3.400
RESID 87 (L): H 8.789 8.789 8.629 0.160
RESID 88 (L): N 125.020 125.020 126.352 -1.332
RESID 88 (L): HA 4.434 4.434 4.496 -0.062
RESID 88 (L): CA 54.331 54.331 55.027 -0.696
RESID 88 (L): CB 42.648 42.648 40.068 2.580
RESID 88 (L): H 8.227 8.227 8.547 -0.320
RESID 89 (E): N 136.369 136.369 119.173 17.196
RESID 89 (E): HA 3.881 3.881 3.901 -0.020
RESID 89 (E): H 9.343 9.343 8.971 0.372
RESID 90 (D): N 120.709 120.709 120.833 -0.124
RESID 90 (D): HA 4.175 4.175 4.843 -0.668
RESID 90 (D): H 9.022 9.022 8.142 0.880
RESID 91 (G): N 105.049 105.049 109.084 -4.035
RESID 91 (G): CA 46.263 46.263 46.021 0.242
RESID 91 (G): H 7.858 7.858 9.012 -1.154
RESID 92 (I): N 122.127 122.127 126.570 -4.443
RESID 92 (I): HA 3.888 3.888 3.551 0.337
RESID 92 (I): CA 61.900 61.900 63.391 -1.491
RESID 92 (I): CB 37.243 37.243 37.019 0.224
RESID 92 (I): H 8.076 8.076 8.267 -0.191
RESID 93 (D): N 127.038 127.038 121.412 5.626
RESID 93 (D): HA 4.443 4.443 4.342 0.101
RESID 93 (D): CA 57.357 57.357 57.581 -0.224
RESID 93 (D): CB 38.194 38.194 40.707 -2.513
RESID 93 (D): H 9.089 9.089 8.795 0.294
RESID 94 (G): N 111.411 111.411 107.855 3.556
RESID 94 (G): CA 44.750 44.750 46.651 -1.901
RESID 94 (G): H 8.046 8.046 7.874 0.172
RESID 95 (W): N 127.574 127.574 124.095 3.479
RESID 95 (W): HA 3.798 3.798 4.179 -0.381
RESID 95 (W): CA 60.852 60.852 59.531 1.321
RESID 95 (W): CB 28.663 28.663 29.374 -0.711
RESID 95 (W): H 7.918 7.918 7.725 0.193
RESID 96 (K): N 117.374 117.374 119.745 -2.371
RESID 96 (K): HA 4.079 4.079 3.824 0.255
RESID 96 (K): CA 59.091 59.091 58.596 0.495
RESID 96 (K): CB 31.623 31.623 32.392 -0.769
RESID 96 (K): H 8.625 8.625 8.166 0.459
RESID 97 (K): N 123.490 123.490 119.979 3.511
RESID 97 (K): HA 4.021 4.021 3.921 0.100
RESID 97 (K): CA 58.787 58.787 59.220 -0.433
RESID 97 (K): CB 31.542 31.542 32.320 -0.778
RESID 97 (K): H 8.233 8.233 8.007 0.226
RESID 98 (A): N 120.321 120.321 118.499 1.822
RESID 98 (A): HA 4.246 4.246 4.124 0.122
RESID 98 (A): CA 51.305 51.305 53.051 -1.746
RESID 98 (A): CB 17.744 17.744 19.286 -1.542
RESID 98 (A): H 7.480 7.480 7.522 -0.042
RESID 99 (G): N 106.984 106.984 105.288 1.696
RESID 99 (G): CA 44.246 44.246 44.618 -0.372
RESID 99 (G): H 7.866 7.866 7.503 0.363
RESID 100 (L): N 122.993 122.993 120.956 2.037
RESID 100 (L): HA 4.277 4.277 4.397 -0.120
RESID 100 (L): CA 52.314 52.314 50.829 1.485
RESID 100 (L): CB 36.704 36.704 41.957 -5.253
RESID 100 (L): H 6.943 6.943 7.382 -0.439
RESID 101 (P): HA 4.547 4.547 4.562 -0.015
RESID 101 (P): CB 32.097 32.097 31.493 0.604
RESID 102 (V): N 111.514 111.514 119.434 -7.920
RESID 102 (V): HA 4.455 4.455 4.550 -0.095
RESID 102 (V): CA 58.869 58.869 61.207 -2.338
RESID 102 (V): CB 35.351 35.351 32.447 2.904
RESID 102 (V): H 7.964 7.964 8.335 -0.371
RESID 103 (A): N 126.676 126.676 124.190 2.486
RESID 103 (A): HA 4.528 4.528 4.384 0.144
RESID 103 (A): CA 49.793 49.793 51.741 -1.948
RESID 103 (A): CB 18.589 18.589 17.038 1.551
RESID 103 (A): H 8.933 8.933 8.809 0.124
RESID 104 (V): N 120.800 120.800 117.797 3.003
RESID 104 (V): HA 4.520 4.520 4.441 0.079
RESID 104 (V): CA 59.374 59.374 61.568 -2.194
RESID 104 (V): CB 33.884 33.884 30.002 3.882
RESID 104 (V): H 8.195 8.195 7.976 0.218
RESID 105 (N): N 123.826 123.826 124.654 -0.828
RESID 105 (N): HA 4.731 4.731 4.768 -0.037
RESID 105 (N): CA 53.200 53.200 53.039 0.161
RESID 105 (N): CB 37.959 37.959 41.464 -3.505
RESID 105 (N): H 8.119 8.119 7.866 0.253
RESID 106 (K): N 123.804 123.804 125.077 -1.273
RESID 106 (K): H 8.340 8.340 8.480 -0.140
RESID 107 (S): H 8.126 8.126 8.813 -0.687
N HA C CA CB H
RESID 3 (T): -0.198 -0.176 ----- 0.339 -2.195 -0.388
RESID 4 (T): 5.662 0.100 ----- 1.982 -1.481 0.096
RESID 5 (I): -1.040 0.380 ----- -1.519 -0.213 -0.077
RESID 6 (S): 1.457 -0.054 ----- ----- ----- 0.759
RESID 7 (P): ----- -0.573 ----- 0.808 -0.971 -----
RESID 8 (H): -3.483 -0.486 ----- 1.089 -1.181 -0.109
RESID 9 (D): 3.806 0.031 ----- 0.769 -1.935 -0.917
RESID 10 (A): 2.185 -0.447 ----- -0.638 -1.049 0.983
RESID 11 (Q): 0.736 -0.116 ----- 0.792 -1.024 0.319
RESID 12 (E): -0.467 -0.130 ----- 0.087 -1.281 -0.119
RESID 13 (L): 0.386 -0.035 ----- -1.158 -0.164 0.019
RESID 14 (I): 4.691 0.008 ----- -0.872 -0.031 0.284
RESID 15 (A): 6.695 -0.055 ----- 1.819 -1.785 -0.178
RESID 16 (R): -1.136 -0.185 ----- -1.113 -2.768 -1.205
RESID 17 (G): 2.491 ----- ----- -0.742 ----- -0.566
RESID 18 (A): -2.706 -0.089 ----- -0.696 -0.192 0.202
RESID 19 (K): -6.007 -0.268 ----- -2.079 -1.025 -0.750
RESID 20 (L): -0.236 -0.157 ----- -1.243 -1.836 0.149
RESID 21 (I): 3.803 -0.014 ----- 0.989 -1.078 0.479
RESID 22 (D): 5.472 -0.741 ----- -1.966 1.650 0.256
RESID 23 (I): -3.494 0.934 ----- -1.461 1.510 0.240
RESID 24 (R): 3.935 -0.364 ----- 0.299 -1.594 0.230
RESID 25 (D): -5.973 -0.328 ----- 0.585 -2.404 -0.376
RESID 26 (A): 0.235 -0.641 ----- 0.993 -2.293 0.181
RESID 27 (D): -4.181 0.012 ----- -2.081 -1.087 -0.057
RESID 28 (E): 1.694 0.040 ----- -0.817 -0.301 -1.407
RESID 29 (Y): 1.489 -0.323 ----- -0.246 0.481 -0.193
RESID 30 (L): 0.998 -0.085 ----- -0.665 -0.807 0.593
RESID 31 (R): 0.892 0.068 ----- -0.741 -0.428 -0.393
RESID 32 (E): 3.552 0.447 ----- -0.506 -1.080 -0.419
RESID 33 (H): 0.456 -0.184 ----- -1.513 -2.620 -0.044
RESID 34 (I): 12.512 -0.041 ----- 0.035 -3.225 2.220
RESID 35 (P): ----- 0.375 ----- ----- ----- -----
RESID 36 (E): -5.910 0.198 ----- 0.158 -0.822 0.503
RESID 37 (A): -1.148 -0.500 ----- 0.858 -1.973 0.083
RESID 38 (D): 4.144 -0.284 ----- -0.740 -0.450 0.722
RESID 39 (L): -0.708 0.294 ----- -2.031 -0.918 -0.421
RESID 40 (A): 3.835 -0.153 ----- -2.203 -1.445 0.409
RESID 41 (P): ----- -0.728 ----- -0.689 -0.721 -----
RESID 42 (L): 1.673 -0.057 ----- 0.006 -0.688 -0.315
RESID 43 (S): -3.203 -0.012 ----- -1.239 -1.645 0.221
RESID 44 (V): 2.788 -0.146 ----- 1.169 -1.107 -1.216
RESID 45 (L): -0.121 -0.203 ----- -1.766 0.018 -0.072
RESID 46 (E): -1.962 -0.258 ----- -0.497 0.115 0.558
RESID 47 (Q): 0.860 0.031 ----- -0.651 -0.361 -0.644
RESID 48 (S): -0.608 -0.080 ----- 0.148 -1.676 0.460
RESID 49 (G): 1.516 ----- ----- -0.484 ----- 0.354
RESID 50 (L): -1.316 -0.129 ----- -2.314 1.272 0.052
RESID 51 (P): ----- -0.273 ----- ----- -1.154 -----
RESID 52 (A): 4.960 -0.358 ----- 0.461 -1.117 0.264
RESID 53 (K): -3.587 0.055 ----- -1.526 -0.552 -0.038
RESID 54 (L): -0.541 -0.334 ----- -0.539 -0.648 0.194
RESID 55 (R): -0.564 -0.475 ----- 2.325 -1.641 -0.751
RESID 56 (H): 1.899 0.339 ----- -2.606 1.923 -0.792
RESID 57 (E): -0.043 0.258 ----- 0.076 -0.660 -0.616
RESID 58 (Q): 4.396 0.510 ----- 0.077 0.004 1.496
RESID 59 (I): 3.837 -0.407 ----- -0.454 0.127 -0.495
RESID 60 (I): 7.848 0.346 ----- -2.245 -3.745 0.240
RESID 61 (F): 4.888 0.614 ----- 0.098 -0.455 0.227
RESID 62 (H): 2.050 0.878 ----- -2.096 3.150 0.899
RESID 63 (C): 4.732 0.526 ----- -0.490 -3.738 -0.121
RESID 65 (A): -0.287 0.311 ----- -2.512 -0.092 1.494
RESID 66 (G): 2.729 ----- ----- -0.884 ----- 0.165
RESID 67 (K): 1.336 0.261 ----- 1.172 ----- 0.265
RESID 68 (R): 7.015 -0.252 ----- ----- ----- 0.593
RESID 69 (T): 5.740 -0.498 ----- 0.486 -1.454 1.993
RESID 70 (S): -3.840 -0.237 ----- 0.832 2.606 -1.051
RESID 71 (N): -0.959 -0.466 ----- -0.427 -0.348 -0.794
RESID 72 (N): -1.242 0.178 ----- -0.446 -0.705 -0.418
RESID 73 (A): 2.037 -0.296 ----- 1.680 -0.234 -0.070
RESID 74 (D): -3.098 -0.148 ----- -1.921 -1.959 -0.012
RESID 75 (K): 2.336 -0.139 ----- -0.138 -0.604 0.061
RESID 76 (L): 0.403 -0.280 ----- -0.954 -1.904 0.158
RESID 77 (A): -2.160 -0.077 ----- -0.997 -0.916 0.503
RESID 78 (A): -0.410 -0.036 ----- 0.045 -1.004 -0.349
RESID 79 (I): 1.520 -0.117 ----- 0.222 -0.577 0.510
RESID 80 (A): -1.830 0.041 ----- -1.629 -0.212 -0.579
RESID 81 (A): 2.908 0.122 ----- 0.176 -1.152 -0.606
RESID 83 (A): 4.976 0.141 ----- -0.367 0.040 1.257
RESID 84 (E): -1.714 0.426 ----- -1.264 1.824 -0.338
RESID 85 (I): -0.684 0.520 ----- -1.015 -1.747 0.012
RESID 86 (F): 4.245 0.130 ----- -2.205 0.174 1.361
RESID 87 (L): 2.022 0.091 ----- -1.964 -3.400 0.160
RESID 88 (L): -1.332 -0.062 ----- -0.696 2.580 -0.320
RESID 89 (E): 17.196 -0.020 ----- ----- ----- 0.372
RESID 90 (D): -0.124 -0.668 ----- ----- ----- 0.880
RESID 91 (G): -4.035 ----- ----- 0.242 ----- -1.154
RESID 92 (I): -4.443 0.337 ----- -1.491 0.224 -0.191
RESID 93 (D): 5.626 0.101 ----- -0.224 -2.513 0.294
RESID 94 (G): 3.556 ----- ----- -1.901 ----- 0.172
RESID 95 (W): 3.479 -0.381 ----- 1.321 -0.711 0.193
RESID 96 (K): -2.371 0.255 ----- 0.495 -0.769 0.459
RESID 97 (K): 3.511 0.100 ----- -0.433 -0.778 0.226
RESID 98 (A): 1.822 0.122 ----- -1.746 -1.542 -0.042
RESID 99 (G): 1.696 ----- ----- -0.372 ----- 0.363
RESID 100 (L): 2.037 -0.120 ----- 1.485 -5.253 -0.439
RESID 101 (P): ----- -0.015 ----- ----- 0.604 -----
RESID 102 (V): -7.920 -0.095 ----- -2.338 2.904 -0.371
RESID 103 (A): 2.486 0.144 ----- -1.948 1.551 0.124
RESID 104 (V): 3.003 0.079 ----- -2.194 3.882 0.218
RESID 105 (N): -0.828 -0.037 ----- 0.161 -3.505 0.253
RESID 106 (K): -1.273 ----- ----- ----- ----- -0.140
RESID 107 (S): ----- ----- ----- ----- ----- -0.687
DATA CS_STAT_INFO N RMS: 3.873 ppm Count: 98 Average Difference: -1.083 +/- 3.738 ppm
DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 108 Average Difference: 0.016 +/- 0.326 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: 1.271 ppm Count: 95 Average Difference: 0.532 +/- 1.160 ppm
DATA CS_STAT_INFO CB RMS: 1.713 ppm Count: 90 Average Difference: 0.715 +/- 1.565 ppm
DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 99 Average Difference: -0.054 +/- 0.634 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 2 (L): N 120.763 120.763 123.086 -2.323
RESID 2 (L): HA 4.481 4.481 4.019 0.462
RESID 2 (L): CA 53.827 53.827 55.292 -1.465
RESID 2 (L): CB 42.229 42.229 41.683 0.546
RESID 2 (L): H 7.874 7.874 8.475 -0.601
RESID 3 (T): N 118.330 118.330 118.526 -0.196
RESID 3 (T): HA 4.469 4.469 4.318 0.151
RESID 3 (T): CA 61.391 61.391 63.125 -1.734
RESID 3 (T): CB 69.496 69.496 70.294 -0.798
RESID 3 (T): H 7.905 7.905 8.371 -0.466
RESID 4 (T): N 122.024 122.024 114.921 7.103
RESID 4 (T): HA 5.246 5.246 4.856 0.390
RESID 4 (T): CA 61.595 61.595 60.789 0.806
RESID 4 (T): CB 69.027 69.027 70.011 -0.984
RESID 4 (T): H 8.504 8.504 8.300 0.204
RESID 5 (I): N 122.667 122.667 124.843 -2.176
RESID 5 (I): HA 4.973 4.973 4.682 0.291
RESID 5 (I): CA 57.971 57.971 59.195 -1.224
RESID 5 (I): CB 41.724 41.724 40.971 0.753
RESID 5 (I): H 8.903 8.903 8.850 0.053
RESID 6 (S): N 123.156 123.156 123.040 0.116
RESID 6 (S): HA 4.785 4.785 4.964 -0.179
RESID 6 (S): H 9.139 9.139 8.649 0.490
RESID 7 (P): HA 4.005 4.005 4.524 -0.519
RESID 7 (P): CA 65.510 65.510 63.364 2.146
RESID 7 (P): CB 30.924 30.924 32.366 -1.442
RESID 8 (H): N 114.319 114.319 114.938 -0.619
RESID 8 (H): HA 3.989 3.989 4.258 -0.269
RESID 8 (H): CA 60.050 60.050 58.950 1.100
RESID 8 (H): CB 28.613 28.613 28.714 -0.101
RESID 8 (H): H 8.081 8.081 8.782 -0.701
RESID 9 (D): N 121.300 121.300 120.323 0.977
RESID 9 (D): HA 4.358 4.358 4.638 -0.280
RESID 9 (D): CA 56.455 56.455 56.612 -0.157
RESID 9 (D): CB 38.699 38.699 41.913 -3.214
RESID 9 (D): H 7.620 7.620 8.113 -0.493
RESID 10 (A): N 123.991 123.991 121.740 2.251
RESID 10 (A): HA 3.770 3.770 4.015 -0.245
RESID 10 (A): CA 54.331 54.331 54.830 -0.499
RESID 10 (A): CB 17.549 17.549 18.335 -0.786
RESID 10 (A): H 8.808 8.808 7.578 1.230
RESID 11 (Q): N 118.128 118.128 117.039 1.089
RESID 11 (Q): HA 3.991 3.991 4.221 -0.230
RESID 11 (Q): CA 59.521 59.521 58.247 1.274
RESID 11 (Q): CB 27.605 27.605 28.523 -0.918
RESID 11 (Q): H 8.332 8.332 8.143 0.189
RESID 12 (E): N 119.307 119.307 119.416 -0.109
RESID 12 (E): HA 4.023 4.023 4.223 -0.200
RESID 12 (E): CA 58.476 58.476 57.789 0.687
RESID 12 (E): CB 28.532 28.532 30.693 -2.161
RESID 12 (E): H 7.191 7.191 7.546 -0.355
RESID 13 (L): N 120.678 120.678 120.346 0.332
RESID 13 (L): HA 3.880 3.880 3.889 -0.009
RESID 13 (L): CA 56.852 56.852 58.116 -1.264
RESID 13 (L): CB 40.920 40.920 41.000 -0.080
RESID 13 (L): H 7.554 7.554 7.643 -0.089
RESID 14 (I): N 123.021 123.021 117.983 5.038
RESID 14 (I): HA 3.892 3.892 3.785 0.107
RESID 14 (I): CA 63.912 63.912 64.617 -0.705
RESID 14 (I): CB 38.115 38.115 38.036 0.079
RESID 14 (I): H 8.710 8.710 7.927 0.783
RESID 15 (A): N 124.504 124.504 117.919 6.585
RESID 15 (A): HA 4.164 4.164 4.166 -0.002
RESID 15 (A): CA 54.257 54.257 52.899 1.358
RESID 15 (A): CB 17.040 17.040 18.736 -1.696
RESID 15 (A): H 7.758 7.758 7.964 -0.206
RESID 16 (R): N 115.990 115.990 116.887 -0.897
RESID 16 (R): HA 4.385 4.385 4.514 -0.129
RESID 16 (R): CA 55.416 55.416 56.298 -0.882
RESID 16 (R): CB 29.771 29.771 32.064 -2.293
RESID 16 (R): H 7.252 7.252 8.374 -1.122
RESID 17 (G): N 107.981 107.981 105.311 2.670
RESID 17 (G): CA 44.761 44.761 45.076 -0.315
RESID 17 (G): H 7.749 7.749 8.065 -0.316
RESID 18 (A): N 123.914 123.914 126.461 -2.547
RESID 18 (A): HA 4.223 4.223 4.037 0.186
RESID 18 (A): CA 52.270 52.270 52.787 -0.517
RESID 18 (A): CB 18.643 18.643 18.563 0.080
RESID 18 (A): H 7.940 7.940 7.534 0.406
RESID 19 (K): N 119.436 119.436 125.770 -6.334
RESID 19 (K): HA 4.301 4.301 4.436 -0.135
RESID 19 (K): CA 52.818 52.818 55.051 -2.233
RESID 19 (K): CB 32.856 32.856 32.943 -0.087
RESID 19 (K): H 7.544 7.544 8.178 -0.634
RESID 20 (L): N 127.401 127.401 127.195 0.206
RESID 20 (L): HA 5.100 5.100 5.261 -0.161
RESID 20 (L): CA 52.314 52.314 53.197 -0.883
RESID 20 (L): CB 43.235 43.235 44.681 -1.446
RESID 20 (L): H 8.727 8.727 8.211 0.516
RESID 21 (I): N 128.186 128.186 124.118 4.068
RESID 21 (I): HA 4.549 4.549 4.605 -0.056
RESID 21 (I): CA 59.589 59.589 58.022 1.567
RESID 21 (I): CB 38.559 38.559 39.767 -1.208
RESID 21 (I): H 9.356 9.356 9.026 0.330
RESID 22 (D): N 129.968 129.968 125.376 4.592
RESID 22 (D): HA 3.809 3.809 5.001 -1.192
RESID 22 (D): CA 51.435 51.435 53.276 -1.841
RESID 22 (D): CB 42.103 42.103 40.573 1.530
RESID 22 (D): H 8.589 8.589 8.374 0.215
RESID 23 (I): N 116.266 116.266 120.516 -4.250
RESID 23 (I): HA 5.229 5.229 4.486 0.743
RESID 23 (I): CA 59.374 59.374 60.664 -1.290
RESID 23 (I): CB 37.327 37.327 35.985 1.342
RESID 23 (I): H 7.842 7.842 7.756 0.086
RESID 24 (R): N 125.001 125.001 121.037 3.964
RESID 24 (R): HA 4.169 4.169 4.613 -0.444
RESID 24 (R): CA 55.943 55.943 55.659 0.284
RESID 24 (R): CB 30.135 30.135 31.459 -1.324
RESID 24 (R): H 8.195 8.195 7.881 0.314
RESID 25 (D): N 112.839 112.839 117.280 -4.441
RESID 25 (D): HA 4.537 4.537 4.854 -0.317
RESID 25 (D): CA 53.870 53.870 53.184 0.686
RESID 25 (D): CB 41.327 41.327 42.895 -1.569
RESID 25 (D): H 7.625 7.625 8.048 -0.423
RESID 26 (A): N 122.145 122.145 121.389 0.756
RESID 26 (A): HA 3.931 3.931 4.475 -0.544
RESID 26 (A): CA 54.931 54.931 53.731 1.200
RESID 26 (A): CB 17.520 17.520 19.684 -2.164
RESID 26 (A): H 8.730 8.730 8.392 0.338
RESID 27 (D): N 115.380 115.380 119.060 -3.680
RESID 27 (D): HA 4.299 4.299 4.315 -0.016
RESID 27 (D): CA 56.451 56.451 57.369 -0.918
RESID 27 (D): CB 39.174 39.174 39.953 -0.779
RESID 27 (D): H 8.686 8.686 8.827 -0.141
RESID 28 (E): N 120.081 120.081 118.576 1.505
RESID 28 (E): HA 4.086 4.086 4.115 -0.029
RESID 28 (E): CA 58.326 58.326 58.904 -0.578
RESID 28 (E): CB 28.689 28.689 28.960 -0.271
RESID 28 (E): H 7.397 7.397 8.813 -1.416
RESID 29 (Y): N 121.205 121.205 120.862 0.343
RESID 29 (Y): HA 4.083 4.083 4.299 -0.216
RESID 29 (Y): CA 60.378 60.378 60.476 -0.098
RESID 29 (Y): CB 38.699 38.699 38.267 0.432
RESID 29 (Y): H 7.488 7.488 7.796 -0.308
RESID 30 (L): N 118.828 118.828 119.353 -0.525
RESID 30 (L): HA 3.909 3.909 4.021 -0.112
RESID 30 (L): CA 56.348 56.348 57.465 -1.117
RESID 30 (L): CB 41.240 41.240 41.814 -0.574
RESID 30 (L): H 8.200 8.200 7.601 0.599
RESID 31 (R): N 118.220 118.220 118.431 -0.211
RESID 31 (R): HA 4.101 4.101 4.026 0.075
RESID 31 (R): CA 58.365 58.365 58.816 -0.451
RESID 31 (R): CB 30.196 30.196 30.252 -0.056
RESID 31 (R): H 7.108 7.108 7.550 -0.442
RESID 32 (E): N 117.980 117.980 114.419 3.561
RESID 32 (E): HA 4.885 4.885 4.492 0.393
RESID 32 (E): CA 55.339 55.339 55.802 -0.463
RESID 32 (E): CB 31.698 31.698 32.628 -0.930
RESID 32 (E): H 7.495 7.495 7.776 -0.281
RESID 33 (H): N 118.257 118.257 117.192 1.065
RESID 33 (H): HA 4.552 4.552 4.651 -0.099
RESID 33 (H): CA 53.766 53.766 55.067 -1.301
RESID 33 (H): CB 29.940 29.940 32.628 -2.688
RESID 33 (H): H 8.274 8.274 8.373 -0.099
RESID 34 (I): N 127.809 127.809 115.408 12.401
RESID 34 (I): HA 3.946 3.946 4.097 -0.151
RESID 34 (I): CA 59.682 59.682 59.763 -0.081
RESID 34 (I): CB 37.959 37.959 41.615 -3.656
RESID 34 (I): H 9.984 9.984 7.710 2.274
RESID 35 (P): HA 4.196 4.196 3.695 0.501
RESID 36 (E): N 114.414 114.414 119.052 -4.638
RESID 36 (E): HA 4.087 4.087 3.720 0.367
RESID 36 (E): CA 57.861 57.861 57.436 0.425
RESID 36 (E): CB 28.091 28.091 28.679 -0.588
RESID 36 (E): H 8.557 8.557 7.832 0.725
RESID 37 (A): N 122.882 122.882 124.113 -1.231
RESID 37 (A): HA 4.467 4.467 5.162 -0.695
RESID 37 (A): CA 51.978 51.978 51.179 0.799
RESID 37 (A): CB 20.438 20.438 22.485 -2.047
RESID 37 (A): H 8.098 8.098 8.235 -0.137
RESID 38 (D): N 124.471 124.471 118.409 6.062
RESID 38 (D): HA 4.843 4.843 4.948 -0.105
RESID 38 (D): CA 52.614 52.614 53.796 -1.182
RESID 38 (D): CB 44.402 44.402 44.766 -0.364
RESID 38 (D): H 8.988 8.988 8.579 0.409
RESID 39 (L): N 123.936 123.936 124.177 -0.241
RESID 39 (L): HA 4.328 4.328 3.988 0.340
RESID 39 (L): CA 53.846 53.846 55.980 -2.134
RESID 39 (L): CB 41.220 41.220 41.625 -0.405
RESID 39 (L): H 8.115 8.115 8.325 -0.210
RESID 40 (A): N 131.297 131.297 128.939 2.358
RESID 40 (A): HA 4.407 4.407 4.549 -0.142
RESID 40 (A): CA 48.784 48.784 50.846 -2.062
RESID 40 (A): CB 17.979 17.979 19.549 -1.570
RESID 40 (A): H 8.655 8.655 8.175 0.480
RESID 41 (P): HA 4.104 4.104 4.784 -0.680
RESID 41 (P): CA 61.391 61.391 62.201 -0.810
RESID 41 (P): CB 32.097 32.097 32.603 -0.506
RESID 42 (L): N 125.573 125.573 125.526 0.047
RESID 42 (L): HA 3.871 3.871 3.830 0.041
RESID 42 (L): CA 57.861 57.861 58.310 -0.449
RESID 42 (L): CB 40.826 40.826 41.745 -0.919
RESID 42 (L): H 8.292 8.292 8.729 -0.437
RESID 43 (S): N 110.669 110.669 113.373 -2.704
RESID 43 (S): HA 4.144 4.144 4.080 0.064
RESID 43 (S): CA 60.497 60.497 61.671 -1.174
RESID 43 (S): CB 61.416 61.416 62.940 -1.524
RESID 43 (S): H 8.434 8.434 8.283 0.151
RESID 44 (V): N 123.933 123.933 118.577 5.356
RESID 44 (V): HA 3.824 3.824 3.920 -0.096
RESID 44 (V): CA 64.924 64.924 65.592 -0.668
RESID 44 (V): CB 31.135 31.135 32.119 -0.984
RESID 44 (V): H 7.156 7.156 8.553 -1.397
RESID 45 (L): N 121.150 121.150 121.333 -0.183
RESID 45 (L): HA 3.823 3.823 3.944 -0.121
RESID 45 (L): CA 56.852 56.852 58.189 -1.337
RESID 45 (L): CB 40.798 40.798 40.638 0.160
RESID 45 (L): H 7.979 7.979 7.715 0.264
RESID 46 (E): N 116.256 116.256 116.408 -0.152
RESID 46 (E): HA 3.808 3.808 4.073 -0.265
RESID 46 (E): CA 58.365 58.365 58.467 -0.102
RESID 46 (E): CB 29.624 29.624 29.646 -0.022
RESID 46 (E): H 8.492 8.492 8.016 0.476
RESID 47 (Q): N 117.261 117.261 116.549 0.712
RESID 47 (Q): HA 4.279 4.279 4.212 0.067
RESID 47 (Q): CA 56.852 56.852 57.750 -0.898
RESID 47 (Q): CB 29.119 29.119 29.423 -0.304
RESID 47 (Q): H 7.407 7.407 7.699 -0.292
RESID 48 (S): N 111.726 111.726 112.017 -0.291
RESID 48 (S): HA 4.554 4.554 4.655 -0.101
RESID 48 (S): CA 57.956 57.956 57.935 0.021
RESID 48 (S): CB 63.912 63.912 65.686 -1.774
RESID 48 (S): H 8.561 8.561 8.547 0.014
RESID 49 (G): N 111.545 111.545 107.423 4.122
RESID 49 (G): CA 43.894 43.894 44.446 -0.552
RESID 49 (G): H 7.836 7.836 7.437 0.399
RESID 50 (L): N 121.541 121.541 122.307 -0.766
RESID 50 (L): HA 4.239 4.239 4.405 -0.166
RESID 50 (L): CA 51.985 51.985 54.946 -2.961
RESID 50 (L): CB 42.674 42.674 41.846 0.828
RESID 50 (L): H 8.546 8.546 8.476 0.070
RESID 51 (P): HA 4.342 4.342 4.592 -0.250
RESID 51 (P): CB 31.639 31.639 32.953 -1.315
RESID 52 (A): N 127.008 127.008 122.270 4.738
RESID 52 (A): HA 3.849 3.849 4.187 -0.338
RESID 52 (A): CA 54.883 54.883 54.541 0.342
RESID 52 (A): CB 17.715 17.715 18.784 -1.069
RESID 52 (A): H 8.538 8.538 8.297 0.241
RESID 53 (K): N 114.535 114.535 118.006 -3.471
RESID 53 (K): HA 4.139 4.139 4.092 0.047
RESID 53 (K): CA 56.852 56.852 58.372 -1.520
RESID 53 (K): CB 31.386 31.386 31.983 -0.597
RESID 53 (K): H 8.326 8.326 8.363 -0.037
RESID 54 (L): N 118.515 118.515 119.100 -0.585
RESID 54 (L): HA 4.297 4.297 4.655 -0.358
RESID 54 (L): CA 53.485 53.485 54.005 -0.520
RESID 54 (L): CB 40.857 40.857 41.630 -0.773
RESID 54 (L): H 7.745 7.745 7.547 0.198
RESID 55 (R): N 117.612 117.612 118.129 -0.517
RESID 55 (R): HA 3.979 3.979 4.476 -0.497
RESID 55 (R): CA 56.949 56.949 54.334 2.615
RESID 55 (R): CB 28.613 28.613 30.245 -1.632
RESID 55 (R): H 6.938 6.938 7.567 -0.629
RESID 56 (H): N 123.269 123.269 121.004 2.265
RESID 56 (H): HA 4.614 4.614 4.253 0.361
RESID 56 (H): CA 54.879 54.879 57.523 -2.644
RESID 56 (H): CB 32.648 32.648 30.652 1.996
RESID 56 (H): H 7.237 7.237 7.962 -0.725
RESID 57 (E): N 120.895 120.895 121.020 -0.125
RESID 57 (E): HA 4.036 4.036 3.923 0.113
RESID 57 (E): CA 58.871 58.871 59.062 -0.191
RESID 57 (E): CB 29.158 29.158 30.115 -0.957
RESID 57 (E): H 7.625 7.625 8.418 -0.793
RESID 58 (Q): N 118.664 118.664 114.080 4.584
RESID 58 (Q): HA 5.425 5.425 5.021 0.404
RESID 58 (Q): CA 54.910 54.910 55.089 -0.179
RESID 58 (Q): CB 32.285 32.285 32.286 -0.001
RESID 58 (Q): H 8.336 8.336 7.943 0.393
RESID 59 (I): N 123.505 123.505 119.316 4.189
RESID 59 (I): HA 4.523 4.523 5.223 -0.700
RESID 59 (I): CA 58.869 58.869 58.739 0.130
RESID 59 (I): CB 42.332 42.332 42.416 -0.084
RESID 59 (I): H 8.687 8.687 9.112 -0.425
RESID 60 (I): N 126.464 126.464 118.517 7.947
RESID 60 (I): HA 4.996 4.996 4.465 0.531
RESID 60 (I): CA 57.357 57.357 60.028 -2.671
RESID 60 (I): CB 39.140 39.140 42.800 -3.660
RESID 60 (I): H 9.005 9.005 8.813 0.192
RESID 61 (F): N 124.441 124.441 121.705 2.736
RESID 61 (F): HA 5.792 5.792 5.322 0.470
RESID 61 (F): CA 56.178 56.178 55.729 0.449
RESID 61 (F): CB 42.879 42.879 43.042 -0.163
RESID 61 (F): H 8.933 8.933 8.969 -0.036
RESID 62 (H): N 117.494 117.494 117.045 0.449
RESID 62 (H): HA 5.930 5.930 5.110 0.820
RESID 62 (H): CA 53.322 53.322 55.519 -2.197
RESID 62 (H): CB 35.673 35.673 32.434 3.239
RESID 62 (H): H 9.191 9.191 8.348 0.843
RESID 63 (C): N 120.220 120.220 115.668 4.552
RESID 63 (C): HA 5.032 5.032 4.382 0.650
RESID 63 (C): CA 56.131 56.131 57.472 -1.341
RESID 63 (C): CB 28.109 28.109 30.912 -2.803
RESID 63 (C): H 8.131 8.131 8.411 -0.280
RESID 65 (A): N 119.272 119.272 117.974 1.298
RESID 65 (A): HA 5.088 5.088 4.759 0.329
RESID 65 (A): CA 49.793 49.793 52.349 -2.556
RESID 65 (A): CB 19.775 19.775 19.155 0.620
RESID 65 (A): H 8.972 8.972 7.802 1.170
RESID 66 (G): N 113.296 113.296 112.477 0.819
RESID 66 (G): CA 44.934 44.934 45.616 -0.682
RESID 66 (G): H 8.737 8.737 8.546 0.191
RESID 67 (K): N 121.300 121.300 121.479 -0.179
RESID 67 (K): HA 4.208 4.208 3.956 0.252
RESID 67 (K): CA 58.400 58.400 57.864 0.536
RESID 67 (K): H 8.169 8.169 8.468 -0.299
RESID 68 (R): N 126.092 126.092 115.219 10.873
RESID 68 (R): HA 4.200 4.200 4.185 0.015
RESID 68 (R): H 9.067 9.067 7.854 1.213
RESID 69 (T): N 117.153 117.153 117.526 -0.373
RESID 69 (T): HA 3.576 3.576 4.458 -0.882
RESID 69 (T): CA 65.397 65.397 63.071 2.326
RESID 69 (T): CB 66.938 66.938 69.057 -2.119
RESID 69 (T): H 10.147 10.147 8.657 1.490
RESID 70 (S): N 113.686 113.686 117.398 -3.712
RESID 70 (S): HA 4.126 4.126 4.392 -0.266
RESID 70 (S): CA 61.391 61.391 60.044 1.347
RESID 70 (S): CB 65.425 65.425 63.066 2.359
RESID 70 (S): H 7.347 7.347 8.124 -0.777
RESID 71 (N): N 118.257 118.257 120.201 -1.944
RESID 71 (N): HA 4.191 4.191 4.513 -0.323
RESID 71 (N): CA 54.596 54.596 55.301 -0.705
RESID 71 (N): CB 38.391 38.391 38.407 -0.016
RESID 71 (N): H 7.863 7.863 8.810 -0.947
RESID 72 (N): N 115.529 115.529 115.484 0.045
RESID 72 (N): HA 5.126 5.126 4.919 0.207
RESID 72 (N): CA 52.343 52.343 53.046 -0.703
RESID 72 (N): CB 39.165 39.165 39.932 -0.767
RESID 72 (N): H 7.252 7.252 7.561 -0.309
RESID 73 (A): N 125.388 125.388 123.704 1.684
RESID 73 (A): HA 3.706 3.706 4.059 -0.352
RESID 73 (A): CA 56.348 56.348 54.697 1.651
RESID 73 (A): CB 18.528 18.528 18.848 -0.320
RESID 73 (A): H 7.102 7.102 7.909 -0.807
RESID 74 (D): N 115.501 115.501 119.109 -3.608
RESID 74 (D): HA 4.218 4.218 4.382 -0.164
RESID 74 (D): CA 55.844 55.844 57.715 -1.871
RESID 74 (D): CB 38.699 38.699 40.318 -1.619
RESID 74 (D): H 8.365 8.365 8.510 -0.145
RESID 75 (K): N 122.469 122.469 120.459 2.010
RESID 75 (K): HA 4.028 4.028 4.190 -0.162
RESID 75 (K): CA 57.861 57.861 57.699 0.162
RESID 75 (K): CB 31.660 31.660 32.124 -0.465
RESID 75 (K): H 7.570 7.570 7.569 0.001
RESID 76 (L): N 119.196 119.196 118.204 0.992
RESID 76 (L): HA 3.540 3.540 3.803 -0.263
RESID 76 (L): CA 56.852 56.852 57.540 -0.688
RESID 76 (L): CB 39.239 39.239 41.219 -1.980
RESID 76 (L): H 8.069 8.069 8.397 -0.328
RESID 77 (A): N 120.302 120.302 120.904 -0.602
RESID 77 (A): HA 3.973 3.973 4.115 -0.142
RESID 77 (A): CA 53.792 53.792 54.747 -0.955
RESID 77 (A): CB 17.353 17.353 18.275 -0.922
RESID 77 (A): H 8.062 8.062 7.522 0.540
RESID 78 (A): N 119.602 119.602 118.780 0.822
RESID 78 (A): HA 4.138 4.138 4.441 -0.303
RESID 78 (A): CA 54.049 54.049 53.642 0.407
RESID 78 (A): CB 17.520 17.520 18.090 -0.570
RESID 78 (A): H 7.272 7.272 7.637 -0.365
RESID 79 (I): N 118.809 118.809 117.161 1.648
RESID 79 (I): HA 3.799 3.799 4.001 -0.202
RESID 79 (I): CA 63.614 63.614 62.318 1.296
RESID 79 (I): CB 38.422 38.422 39.250 -0.828
RESID 79 (I): H 8.170 8.170 7.643 0.527
RESID 80 (A): N 118.736 118.736 121.406 -2.670
RESID 80 (A): HA 4.443 4.443 4.508 -0.065
RESID 80 (A): CA 50.801 50.801 51.690 -0.889
RESID 80 (A): CB 19.612 19.612 19.969 -0.357
RESID 80 (A): H 7.853 7.853 7.557 0.296
RESID 81 (A): N 124.485 124.485 123.073 1.412
RESID 81 (A): HA 4.443 4.443 4.380 0.063
RESID 81 (A): CA 51.305 51.305 51.413 -0.108
RESID 81 (A): CB 16.511 16.511 17.794 -1.282
RESID 81 (A): H 7.190 7.190 7.839 -0.649
RESID 83 (A): N 128.367 128.367 122.989 5.378
RESID 83 (A): HA 4.130 4.130 4.008 0.122
RESID 83 (A): CA 52.314 52.314 52.872 -0.558
RESID 83 (A): CB 19.001 19.001 19.329 -0.329
RESID 83 (A): H 8.472 8.472 7.355 1.117
RESID 84 (E): N 122.108 122.108 122.260 -0.152
RESID 84 (E): HA 4.224 4.224 4.198 0.026
RESID 84 (E): CA 55.937 55.937 56.610 -0.673
RESID 84 (E): CB 30.213 30.213 29.706 0.507
RESID 84 (E): H 8.101 8.101 8.077 0.024
RESID 85 (I): N 122.808 122.808 124.412 -1.604
RESID 85 (I): HA 5.226 5.226 4.588 0.638
RESID 85 (I): CA 58.365 58.365 59.431 -1.065
RESID 85 (I): CB 39.707 39.707 41.111 -1.404
RESID 85 (I): H 7.839 7.839 7.712 0.127
RESID 86 (F): N 122.937 122.937 118.428 4.509
RESID 86 (F): HA 5.393 5.393 5.164 0.229
RESID 86 (F): CA 54.509 54.509 57.065 -2.555
RESID 86 (F): CB 42.878 42.878 43.517 -0.638
RESID 86 (F): H 8.986 8.986 8.356 0.630
RESID 87 (L): N 120.712 120.712 120.236 0.476
RESID 87 (L): HA 5.302 5.302 5.343 -0.041
RESID 87 (L): CA 51.810 51.810 53.618 -1.808
RESID 87 (L): CB 42.059 42.059 44.838 -2.779
RESID 87 (L): H 8.789 8.789 8.678 0.111
RESID 88 (L): N 125.020 125.020 126.812 -1.792
RESID 88 (L): HA 4.434 4.434 4.202 0.232
RESID 88 (L): CA 54.331 54.331 55.522 -1.191
RESID 88 (L): CB 42.648 42.648 40.206 2.442
RESID 88 (L): H 8.227 8.227 8.241 -0.014
RESID 89 (E): N 136.369 136.369 126.413 9.956
RESID 89 (E): HA 3.881 3.881 3.979 -0.098
RESID 89 (E): H 9.343 9.343 8.885 0.458
RESID 90 (D): N 120.709 120.709 121.346 -0.637
RESID 90 (D): HA 4.175 4.175 4.927 -0.752
RESID 90 (D): H 9.022 9.022 8.507 0.515
RESID 91 (G): N 105.049 105.049 111.670 -6.621
RESID 91 (G): CA 46.263 46.263 47.085 -0.822
RESID 91 (G): H 7.858 7.858 8.405 -0.547
RESID 92 (I): N 122.127 122.127 123.566 -1.439
RESID 92 (I): HA 3.888 3.888 4.343 -0.455
RESID 92 (I): CA 61.900 61.900 61.258 0.642
RESID 92 (I): CB 37.243 37.243 39.237 -1.994
RESID 92 (I): H 8.076 8.076 7.855 0.221
RESID 93 (D): N 127.038 127.038 121.392 5.646
RESID 93 (D): HA 4.443 4.443 4.321 0.122
RESID 93 (D): CA 57.357 57.357 58.301 -0.944
RESID 93 (D): CB 38.194 38.194 40.451 -2.257
RESID 93 (D): H 9.089 9.089 8.455 0.634
RESID 94 (G): N 111.411 111.411 106.888 4.523
RESID 94 (G): CA 44.750 44.750 46.228 -1.478
RESID 94 (G): H 8.046 8.046 7.956 0.090
RESID 95 (W): N 127.574 127.574 123.463 4.111
RESID 95 (W): HA 3.798 3.798 4.142 -0.344
RESID 95 (W): CA 60.852 60.852 59.339 1.513
RESID 95 (W): CB 28.663 28.663 29.708 -1.045
RESID 95 (W): H 7.918 7.918 7.987 -0.069
RESID 96 (K): N 117.374 117.374 119.049 -1.675
RESID 96 (K): HA 4.079 4.079 3.891 0.188
RESID 96 (K): CA 59.091 59.091 57.942 1.149
RESID 96 (K): CB 31.623 31.623 32.167 -0.544
RESID 96 (K): H 8.625 8.625 8.525 0.100
RESID 97 (K): N 123.490 123.490 120.071 3.419
RESID 97 (K): HA 4.021 4.021 3.920 0.101
RESID 97 (K): CA 58.787 58.787 59.231 -0.444
RESID 97 (K): CB 31.542 31.542 32.187 -0.645
RESID 97 (K): H 8.233 8.233 7.679 0.554
RESID 98 (A): N 120.321 120.321 118.338 1.983
RESID 98 (A): HA 4.246 4.246 4.123 0.123
RESID 98 (A): CA 51.305 51.305 53.345 -2.040
RESID 98 (A): CB 17.744 17.744 19.162 -1.418
RESID 98 (A): H 7.480 7.480 7.538 -0.058
RESID 99 (G): N 106.984 106.984 104.286 2.698
RESID 99 (G): CA 44.246 44.246 44.642 -0.396
RESID 99 (G): H 7.866 7.866 7.401 0.465
RESID 100 (L): N 122.993 122.993 121.661 1.332
RESID 100 (L): HA 4.277 4.277 4.141 0.136
RESID 100 (L): CA 52.314 52.314 50.718 1.596
RESID 100 (L): CB 36.704 36.704 39.027 -2.323
RESID 100 (L): H 6.943 6.943 7.448 -0.505
RESID 101 (P): HA 4.547 4.547 4.505 0.042
RESID 101 (P): CB 32.097 32.097 31.651 0.446
RESID 102 (V): N 111.514 111.514 123.572 -12.058
RESID 102 (V): HA 4.455 4.455 4.356 0.099
RESID 102 (V): CA 58.869 58.869 61.370 -2.501
RESID 102 (V): CB 35.351 35.351 32.504 2.847
RESID 102 (V): H 7.964 7.964 8.403 -0.439
RESID 103 (A): N 126.676 126.676 125.793 0.883
RESID 103 (A): HA 4.528 4.528 4.236 0.292
RESID 103 (A): CA 49.793 49.793 51.901 -2.108
RESID 103 (A): CB 18.589 18.589 17.808 0.781
RESID 103 (A): H 8.933 8.933 8.327 0.606
RESID 104 (V): N 120.800 120.800 118.939 1.861
RESID 104 (V): HA 4.520 4.520 4.665 -0.145
RESID 104 (V): CA 59.374 59.374 58.831 0.543
RESID 104 (V): CB 33.884 33.884 33.466 0.418
RESID 104 (V): H 8.195 8.195 7.501 0.694
RESID 105 (N): N 123.826 123.826 120.777 3.049
RESID 105 (N): HA 4.731 4.731 4.408 0.323
RESID 105 (N): CA 53.200 53.200 54.298 -1.098
RESID 105 (N): CB 37.959 37.959 37.986 -0.027
RESID 105 (N): H 8.119 8.119 8.367 -0.248
RESID 106 (K): N 123.804 123.804 122.032 1.772
RESID 106 (K): H 8.340 8.340 8.314 0.026
RESID 107 (S): H 8.126 8.126 8.589 -0.463
N HA C CA CB H
RESID 3 (T): -0.196 0.151 ----- -1.734 -0.798 -0.466
RESID 4 (T): 7.103 0.390 ----- 0.806 -0.984 0.204
RESID 5 (I): -2.176 0.291 ----- -1.224 0.753 0.053
RESID 6 (S): 0.116 -0.179 ----- ----- ----- 0.490
RESID 7 (P): ----- -0.519 ----- 2.146 -1.442 -----
RESID 8 (H): -0.619 -0.269 ----- 1.100 -0.101 -0.701
RESID 9 (D): 0.977 -0.280 ----- -0.157 -3.214 -0.493
RESID 10 (A): 2.251 -0.245 ----- -0.499 -0.786 1.230
RESID 11 (Q): 1.089 -0.230 ----- 1.274 -0.918 0.189
RESID 12 (E): -0.109 -0.200 ----- 0.687 -2.161 -0.355
RESID 13 (L): 0.332 -0.009 ----- -1.264 -0.080 -0.089
RESID 14 (I): 5.038 0.107 ----- -0.705 0.079 0.783
RESID 15 (A): 6.585 -0.002 ----- 1.358 -1.696 -0.206
RESID 16 (R): -0.897 -0.129 ----- -0.882 -2.293 -1.122
RESID 17 (G): 2.670 ----- ----- -0.315 ----- -0.316
RESID 18 (A): -2.547 0.186 ----- -0.517 0.080 0.406
RESID 19 (K): -6.334 -0.135 ----- -2.233 -0.087 -0.634
RESID 20 (L): 0.206 -0.161 ----- -0.883 -1.446 0.516
RESID 21 (I): 4.068 -0.056 ----- 1.567 -1.208 0.330
RESID 22 (D): 4.592 -1.192 ----- -1.841 1.530 0.215
RESID 23 (I): -4.250 0.743 ----- -1.290 1.342 0.086
RESID 24 (R): 3.964 -0.444 ----- 0.284 -1.324 0.314
RESID 25 (D): -4.441 -0.317 ----- 0.686 -1.569 -0.423
RESID 26 (A): 0.756 -0.544 ----- 1.200 -2.164 0.338
RESID 27 (D): -3.680 -0.016 ----- -0.918 -0.779 -0.141
RESID 28 (E): 1.505 -0.029 ----- -0.578 -0.271 -1.416
RESID 29 (Y): 0.343 -0.216 ----- -0.098 0.432 -0.308
RESID 30 (L): -0.525 -0.112 ----- -1.117 -0.574 0.599
RESID 31 (R): -0.211 0.075 ----- -0.451 -0.056 -0.442
RESID 32 (E): 3.561 0.393 ----- -0.463 -0.930 -0.281
RESID 33 (H): 1.065 -0.099 ----- -1.301 -2.688 -0.099
RESID 34 (I): 12.401 -0.151 ----- -0.081 -3.656 2.274
RESID 35 (P): ----- 0.501 ----- ----- ----- -----
RESID 36 (E): -4.638 0.367 ----- 0.425 -0.588 0.725
RESID 37 (A): -1.231 -0.695 ----- 0.799 -2.047 -0.137
RESID 38 (D): 6.062 -0.105 ----- -1.182 -0.364 0.409
RESID 39 (L): -0.241 0.340 ----- -2.134 -0.405 -0.210
RESID 40 (A): 2.358 -0.142 ----- -2.062 -1.570 0.480
RESID 41 (P): ----- -0.680 ----- -0.810 -0.506 -----
RESID 42 (L): 0.047 0.041 ----- -0.449 -0.919 -0.437
RESID 43 (S): -2.704 0.064 ----- -1.174 -1.524 0.151
RESID 44 (V): 5.356 -0.096 ----- -0.668 -0.984 -1.397
RESID 45 (L): -0.183 -0.121 ----- -1.337 0.160 0.264
RESID 46 (E): -0.152 -0.265 ----- -0.102 -0.022 0.476
RESID 47 (Q): 0.712 0.067 ----- -0.898 -0.304 -0.292
RESID 48 (S): -0.291 -0.101 ----- 0.021 -1.774 0.014
RESID 49 (G): 4.122 ----- ----- -0.552 ----- 0.399
RESID 50 (L): -0.766 -0.166 ----- -2.961 0.828 0.070
RESID 51 (P): ----- -0.250 ----- ----- -1.315 -----
RESID 52 (A): 4.738 -0.338 ----- 0.342 -1.069 0.241
RESID 53 (K): -3.471 0.047 ----- -1.520 -0.597 -0.037
RESID 54 (L): -0.585 -0.358 ----- -0.520 -0.773 0.198
RESID 55 (R): -0.517 -0.497 ----- 2.615 -1.632 -0.629
RESID 56 (H): 2.265 0.361 ----- -2.644 1.996 -0.725
RESID 57 (E): -0.125 0.113 ----- -0.191 -0.957 -0.793
RESID 58 (Q): 4.584 0.404 ----- -0.179 -0.001 0.393
RESID 59 (I): 4.189 -0.700 ----- 0.130 -0.084 -0.425
RESID 60 (I): 7.947 0.531 ----- -2.671 -3.660 0.192
RESID 61 (F): 2.736 0.470 ----- 0.449 -0.163 -0.036
RESID 62 (H): 0.449 0.820 ----- -2.197 3.239 0.843
RESID 63 (C): 4.552 0.650 ----- -1.341 -2.803 -0.280
RESID 65 (A): 1.298 0.329 ----- -2.556 0.620 1.170
RESID 66 (G): 0.819 ----- ----- -0.682 ----- 0.191
RESID 67 (K): -0.179 0.252 ----- 0.536 ----- -0.299
RESID 68 (R): 10.873 0.015 ----- ----- ----- 1.213
RESID 69 (T): -0.373 -0.882 ----- 2.326 -2.119 1.490
RESID 70 (S): -3.712 -0.266 ----- 1.347 2.359 -0.777
RESID 71 (N): -1.944 -0.323 ----- -0.705 -0.016 -0.947
RESID 72 (N): 0.045 0.207 ----- -0.703 -0.767 -0.309
RESID 73 (A): 1.684 -0.352 ----- 1.651 -0.320 -0.807
RESID 74 (D): -3.608 -0.164 ----- -1.871 -1.619 -0.145
RESID 75 (K): 2.010 -0.162 ----- 0.162 -0.465 0.001
RESID 76 (L): 0.992 -0.263 ----- -0.688 -1.980 -0.328
RESID 77 (A): -0.602 -0.142 ----- -0.955 -0.922 0.540
RESID 78 (A): 0.822 -0.303 ----- 0.407 -0.570 -0.365
RESID 79 (I): 1.648 -0.202 ----- 1.296 -0.828 0.527
RESID 80 (A): -2.670 -0.065 ----- -0.889 -0.357 0.296
RESID 81 (A): 1.412 0.063 ----- -0.108 -1.282 -0.649
RESID 83 (A): 5.378 0.122 ----- -0.558 -0.329 1.117
RESID 84 (E): -0.152 0.026 ----- -0.673 0.507 0.024
RESID 85 (I): -1.604 0.638 ----- -1.065 -1.404 0.127
RESID 86 (F): 4.509 0.229 ----- -2.555 -0.638 0.630
RESID 87 (L): 0.476 -0.041 ----- -1.808 -2.779 0.111
RESID 88 (L): -1.792 0.232 ----- -1.191 2.442 -0.014
RESID 89 (E): 9.956 -0.098 ----- ----- ----- 0.458
RESID 90 (D): -0.637 -0.752 ----- ----- ----- 0.515
RESID 91 (G): -6.621 ----- ----- -0.822 ----- -0.547
RESID 92 (I): -1.439 -0.455 ----- 0.642 -1.994 0.221
RESID 93 (D): 5.646 0.122 ----- -0.944 -2.257 0.634
RESID 94 (G): 4.523 ----- ----- -1.478 ----- 0.090
RESID 95 (W): 4.111 -0.344 ----- 1.513 -1.045 -0.069
RESID 96 (K): -1.675 0.188 ----- 1.149 -0.544 0.100
RESID 97 (K): 3.419 0.101 ----- -0.444 -0.645 0.554
RESID 98 (A): 1.983 0.123 ----- -2.040 -1.418 -0.058
RESID 99 (G): 2.698 ----- ----- -0.396 ----- 0.465
RESID 100 (L): 1.332 0.136 ----- 1.596 -2.323 -0.505
RESID 101 (P): ----- 0.042 ----- ----- 0.446 -----
RESID 102 (V): -12.058 0.099 ----- -2.501 2.847 -0.439
RESID 103 (A): 0.883 0.292 ----- -2.108 0.781 0.606
RESID 104 (V): 1.861 -0.145 ----- 0.543 0.418 0.694
RESID 105 (N): 3.049 0.323 ----- -1.098 -0.027 -0.248
RESID 106 (K): 1.772 ----- ----- ----- ----- 0.026
RESID 107 (S): ----- ----- ----- ----- ----- -0.463
DATA CS_STAT_INFO N RMS: 3.764 ppm Count: 98 Average Difference: -1.017 +/- 3.643 ppm
DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 108 Average Difference: 0.006 +/- 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: 1.307 ppm Count: 95 Average Difference: 0.478 +/- 1.223 ppm
DATA CS_STAT_INFO CB RMS: 1.463 ppm Count: 90 Average Difference: 0.673 +/- 1.306 ppm
DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 99 Average Difference: -0.043 +/- 0.595 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 2 (L): N 120.763 120.763 119.532 1.231
RESID 2 (L): HA 4.481 4.481 4.539 -0.058
RESID 2 (L): CA 53.827 53.827 54.647 -0.820
RESID 2 (L): CB 42.229 42.229 42.939 -0.710
RESID 2 (L): H 7.874 7.874 7.993 -0.119
RESID 3 (T): N 118.330 118.330 110.510 7.820
RESID 3 (T): HA 4.469 4.469 4.127 0.342
RESID 3 (T): CA 61.391 61.391 64.116 -2.725
RESID 3 (T): CB 69.496 69.496 69.627 -0.131
RESID 3 (T): H 7.905 7.905 8.165 -0.260
RESID 4 (T): N 122.024 122.024 114.170 7.854
RESID 4 (T): HA 5.246 5.246 4.898 0.348
RESID 4 (T): CA 61.595 61.595 60.827 0.768
RESID 4 (T): CB 69.027 69.027 70.324 -1.297
RESID 4 (T): H 8.504 8.504 8.472 0.032
RESID 5 (I): N 122.667 122.667 116.930 5.737
RESID 5 (I): HA 4.973 4.973 4.447 0.526
RESID 5 (I): CA 57.971 57.971 60.681 -2.709
RESID 5 (I): CB 41.724 41.724 40.907 0.816
RESID 5 (I): H 8.903 8.903 7.925 0.978
RESID 6 (S): N 123.156 123.156 121.912 1.244
RESID 6 (S): HA 4.785 4.785 4.900 -0.115
RESID 6 (S): H 9.139 9.139 8.382 0.757
RESID 7 (P): HA 4.005 4.005 4.448 -0.443
RESID 7 (P): CA 65.510 65.510 64.797 0.713
RESID 7 (P): CB 30.924 30.924 32.009 -1.085
RESID 8 (H): N 114.319 114.319 117.934 -3.615
RESID 8 (H): HA 3.989 3.989 4.436 -0.447
RESID 8 (H): CA 60.050 60.050 59.405 0.645
RESID 8 (H): CB 28.613 28.613 29.996 -1.383
RESID 8 (H): H 8.081 8.081 8.221 -0.140
RESID 9 (D): N 121.300 121.300 118.589 2.711
RESID 9 (D): HA 4.358 4.358 4.351 0.007
RESID 9 (D): CA 56.455 56.455 56.919 -0.464
RESID 9 (D): CB 38.699 38.699 41.003 -2.304
RESID 9 (D): H 7.620 7.620 7.976 -0.356
RESID 10 (A): N 123.991 123.991 122.075 1.916
RESID 10 (A): HA 3.770 3.770 4.094 -0.324
RESID 10 (A): CA 54.331 54.331 55.244 -0.913
RESID 10 (A): CB 17.549 17.549 18.469 -0.920
RESID 10 (A): H 8.808 8.808 8.032 0.776
RESID 11 (Q): N 118.128 118.128 117.020 1.108
RESID 11 (Q): HA 3.991 3.991 4.077 -0.086
RESID 11 (Q): CA 59.521 59.521 58.666 0.855
RESID 11 (Q): CB 27.605 27.605 28.700 -1.095
RESID 11 (Q): H 8.332 8.332 7.870 0.462
RESID 12 (E): N 119.307 119.307 118.758 0.549
RESID 12 (E): HA 4.023 4.023 4.172 -0.149
RESID 12 (E): CA 58.476 58.476 58.429 0.047
RESID 12 (E): CB 28.532 28.532 30.203 -1.671
RESID 12 (E): H 7.191 7.191 7.350 -0.159
RESID 13 (L): N 120.678 120.678 120.305 0.373
RESID 13 (L): HA 3.880 3.880 3.929 -0.049
RESID 13 (L): CA 56.852 56.852 58.098 -1.246
RESID 13 (L): CB 40.920 40.920 41.092 -0.172
RESID 13 (L): H 7.554 7.554 7.739 -0.185
RESID 14 (I): N 123.021 123.021 118.357 4.664
RESID 14 (I): HA 3.892 3.892 3.912 -0.020
RESID 14 (I): CA 63.912 63.912 64.670 -0.758
RESID 14 (I): CB 38.115 38.115 38.113 0.002
RESID 14 (I): H 8.710 8.710 8.440 0.270
RESID 15 (A): N 124.504 124.504 118.897 5.607
RESID 15 (A): HA 4.164 4.164 4.217 -0.053
RESID 15 (A): CA 54.257 54.257 53.081 1.176
RESID 15 (A): CB 17.040 17.040 18.659 -1.619
RESID 15 (A): H 7.758 7.758 7.995 -0.237
RESID 16 (R): N 115.990 115.990 117.065 -1.075
RESID 16 (R): HA 4.385 4.385 4.516 -0.131
RESID 16 (R): CA 55.416 55.416 56.913 -1.496
RESID 16 (R): CB 29.771 29.771 32.263 -2.492
RESID 16 (R): H 7.252 7.252 8.396 -1.144
RESID 17 (G): N 107.981 107.981 105.307 2.674
RESID 17 (G): CA 44.761 44.761 45.273 -0.512
RESID 17 (G): H 7.749 7.749 8.243 -0.494
RESID 18 (A): N 123.914 123.914 126.673 -2.759
RESID 18 (A): HA 4.223 4.223 4.381 -0.158
RESID 18 (A): CA 52.270 52.270 52.901 -0.631
RESID 18 (A): CB 18.643 18.643 18.829 -0.187
RESID 18 (A): H 7.940 7.940 7.588 0.352
RESID 19 (K): N 119.436 119.436 124.488 -5.052
RESID 19 (K): HA 4.301 4.301 4.396 -0.095
RESID 19 (K): CA 52.818 52.818 55.654 -2.836
RESID 19 (K): CB 32.856 32.856 34.699 -1.843
RESID 19 (K): H 7.544 7.544 7.955 -0.411
RESID 20 (L): N 127.401 127.401 121.770 5.631
RESID 20 (L): HA 5.100 5.100 4.894 0.206
RESID 20 (L): CA 52.314 52.314 53.549 -1.235
RESID 20 (L): CB 43.235 43.235 45.709 -2.474
RESID 20 (L): H 8.727 8.727 8.164 0.563
RESID 21 (I): N 128.186 128.186 121.858 6.328
RESID 21 (I): HA 4.549 4.549 4.423 0.126
RESID 21 (I): CA 59.589 59.589 57.818 1.771
RESID 21 (I): CB 38.559 38.559 39.618 -1.059
RESID 21 (I): H 9.356 9.356 8.585 0.771
RESID 22 (D): N 129.968 129.968 122.259 7.709
RESID 22 (D): HA 3.809 3.809 4.875 -1.066
RESID 22 (D): CA 51.435 51.435 53.472 -2.037
RESID 22 (D): CB 42.103 42.103 40.285 1.818
RESID 22 (D): H 8.589 8.589 8.346 0.243
RESID 23 (I): N 116.266 116.266 118.332 -2.066
RESID 23 (I): HA 5.229 5.229 4.304 0.925
RESID 23 (I): CA 59.374 59.374 60.688 -1.314
RESID 23 (I): CB 37.327 37.327 35.816 1.512
RESID 23 (I): H 7.842 7.842 7.459 0.383
RESID 24 (R): N 125.001 125.001 122.632 2.369
RESID 24 (R): HA 4.169 4.169 4.519 -0.350
RESID 24 (R): CA 55.943 55.943 55.556 0.387
RESID 24 (R): CB 30.135 30.135 31.680 -1.545
RESID 24 (R): H 8.195 8.195 8.185 0.010
RESID 25 (D): N 112.839 112.839 117.957 -5.118
RESID 25 (D): HA 4.537 4.537 4.849 -0.312
RESID 25 (D): CA 53.870 53.870 53.472 0.398
RESID 25 (D): CB 41.327 41.327 43.542 -2.215
RESID 25 (D): H 7.625 7.625 8.008 -0.383
RESID 26 (A): N 122.145 122.145 122.800 -0.655
RESID 26 (A): HA 3.931 3.931 4.269 -0.338
RESID 26 (A): CA 54.931 54.931 54.401 0.530
RESID 26 (A): CB 17.520 17.520 19.539 -2.019
RESID 26 (A): H 8.730 8.730 8.582 0.148
RESID 27 (D): N 115.380 115.380 119.176 -3.796
RESID 27 (D): HA 4.299 4.299 4.258 0.041
RESID 27 (D): CA 56.451 56.451 58.662 -2.211
RESID 27 (D): CB 39.174 39.174 40.161 -0.987
RESID 27 (D): H 8.686 8.686 8.854 -0.168
RESID 28 (E): N 120.081 120.081 118.799 1.282
RESID 28 (E): HA 4.086 4.086 4.043 0.043
RESID 28 (E): CA 58.326 58.326 59.240 -0.914
RESID 28 (E): CB 28.689 28.689 29.025 -0.336
RESID 28 (E): H 7.397 7.397 8.728 -1.331
RESID 29 (Y): N 121.205 121.205 120.295 0.910
RESID 29 (Y): HA 4.083 4.083 4.343 -0.260
RESID 29 (Y): CA 60.378 60.378 60.612 -0.234
RESID 29 (Y): CB 38.699 38.699 38.270 0.429
RESID 29 (Y): H 7.488 7.488 7.658 -0.170
RESID 30 (L): N 118.828 118.828 118.810 0.018
RESID 30 (L): HA 3.909 3.909 3.938 -0.029
RESID 30 (L): CA 56.348 56.348 57.307 -0.959
RESID 30 (L): CB 41.240 41.240 42.126 -0.886
RESID 30 (L): H 8.200 8.200 7.527 0.673
RESID 31 (R): N 118.220 118.220 117.320 0.900
RESID 31 (R): HA 4.101 4.101 3.934 0.167
RESID 31 (R): CA 58.365 58.365 59.313 -0.948
RESID 31 (R): CB 30.196 30.196 30.410 -0.214
RESID 31 (R): H 7.108 7.108 7.703 -0.595
RESID 32 (E): N 117.980 117.980 114.039 3.941
RESID 32 (E): HA 4.885 4.885 4.449 0.436
RESID 32 (E): CA 55.339 55.339 55.919 -0.580
RESID 32 (E): CB 31.698 31.698 32.539 -0.842
RESID 32 (E): H 7.495 7.495 7.860 -0.365
RESID 33 (H): N 118.257 118.257 118.312 -0.055
RESID 33 (H): HA 4.552 4.552 4.717 -0.165
RESID 33 (H): CA 53.766 53.766 55.172 -1.406
RESID 33 (H): CB 29.940 29.940 32.714 -2.774
RESID 33 (H): H 8.274 8.274 8.439 -0.165
RESID 34 (I): N 127.809 127.809 115.090 12.719
RESID 34 (I): HA 3.946 3.946 4.024 -0.078
RESID 34 (I): CA 59.682 59.682 59.614 0.068
RESID 34 (I): CB 37.959 37.959 40.931 -2.972
RESID 34 (I): H 9.984 9.984 7.525 2.459
RESID 35 (P): HA 4.196 4.196 3.724 0.472
RESID 36 (E): N 114.414 114.414 119.058 -4.644
RESID 36 (E): HA 4.087 4.087 3.724 0.363
RESID 36 (E): CA 57.861 57.861 57.231 0.630
RESID 36 (E): CB 28.091 28.091 28.765 -0.674
RESID 36 (E): H 8.557 8.557 7.785 0.772
RESID 37 (A): N 122.882 122.882 124.656 -1.774
RESID 37 (A): HA 4.467 4.467 5.006 -0.539
RESID 37 (A): CA 51.978 51.978 51.480 0.498
RESID 37 (A): CB 20.438 20.438 22.245 -1.807
RESID 37 (A): H 8.098 8.098 7.940 0.158
RESID 38 (D): N 124.471 124.471 118.723 5.748
RESID 38 (D): HA 4.843 4.843 5.192 -0.349
RESID 38 (D): CA 52.614 52.614 53.373 -0.759
RESID 38 (D): CB 44.402 44.402 44.971 -0.569
RESID 38 (D): H 8.988 8.988 8.270 0.718
RESID 39 (L): N 123.936 123.936 124.945 -1.009
RESID 39 (L): HA 4.328 4.328 3.869 0.459
RESID 39 (L): CA 53.846 53.846 56.643 -2.797
RESID 39 (L): CB 41.220 41.220 41.744 -0.524
RESID 39 (L): H 8.115 8.115 8.214 -0.099
RESID 40 (A): N 131.297 131.297 127.222 4.075
RESID 40 (A): HA 4.407 4.407 4.455 -0.048
RESID 40 (A): CA 48.784 48.784 50.761 -1.977
RESID 40 (A): CB 17.979 17.979 19.397 -1.418
RESID 40 (A): H 8.655 8.655 8.096 0.559
RESID 41 (P): HA 4.104 4.104 4.717 -0.613
RESID 41 (P): CA 61.391 61.391 61.883 -0.492
RESID 41 (P): CB 32.097 32.097 32.792 -0.695
RESID 42 (L): N 125.573 125.573 123.908 1.665
RESID 42 (L): HA 3.871 3.871 3.945 -0.074
RESID 42 (L): CA 57.861 57.861 58.821 -0.960
RESID 42 (L): CB 40.826 40.826 41.651 -0.825
RESID 42 (L): H 8.292 8.292 8.844 -0.552
RESID 43 (S): N 110.669 110.669 113.436 -2.767
RESID 43 (S): HA 4.144 4.144 4.079 0.065
RESID 43 (S): CA 60.497 60.497 61.673 -1.177
RESID 43 (S): CB 61.416 61.416 62.518 -1.102
RESID 43 (S): H 8.434 8.434 8.529 -0.095
RESID 44 (V): N 123.933 123.933 121.207 2.726
RESID 44 (V): HA 3.824 3.824 3.808 0.016
RESID 44 (V): CA 64.924 64.924 65.937 -1.013
RESID 44 (V): CB 31.135 31.135 32.174 -1.039
RESID 44 (V): H 7.156 7.156 8.489 -1.333
RESID 45 (L): N 121.150 121.150 121.045 0.105
RESID 45 (L): HA 3.823 3.823 3.885 -0.062
RESID 45 (L): CA 56.852 56.852 58.385 -1.533
RESID 45 (L): CB 40.798 40.798 41.062 -0.264
RESID 45 (L): H 7.979 7.979 7.849 0.130
RESID 46 (E): N 116.256 116.256 115.901 0.355
RESID 46 (E): HA 3.808 3.808 4.115 -0.307
RESID 46 (E): CA 58.365 58.365 58.443 -0.078
RESID 46 (E): CB 29.624 29.624 29.845 -0.221
RESID 46 (E): H 8.492 8.492 8.189 0.303
RESID 47 (Q): N 117.261 117.261 116.949 0.312
RESID 47 (Q): HA 4.279 4.279 4.194 0.085
RESID 47 (Q): CA 56.852 56.852 57.945 -1.093
RESID 47 (Q): CB 29.119 29.119 29.534 -0.415
RESID 47 (Q): H 7.407 7.407 7.551 -0.143
RESID 48 (S): N 111.726 111.726 111.102 0.624
RESID 48 (S): HA 4.554 4.554 4.621 -0.067
RESID 48 (S): CA 57.956 57.956 58.454 -0.498
RESID 48 (S): CB 63.912 63.912 66.028 -2.116
RESID 48 (S): H 8.561 8.561 8.504 0.057
RESID 49 (G): N 111.545 111.545 109.810 1.735
RESID 49 (G): CA 43.894 43.894 44.549 -0.655
RESID 49 (G): H 7.836 7.836 7.365 0.471
RESID 50 (L): N 121.541 121.541 121.847 -0.306
RESID 50 (L): HA 4.239 4.239 4.229 0.010
RESID 50 (L): CA 51.985 51.985 54.099 -2.114
RESID 50 (L): CB 42.674 42.674 41.412 1.262
RESID 50 (L): H 8.546 8.546 8.534 0.012
RESID 51 (P): HA 4.342 4.342 4.547 -0.205
RESID 51 (P): CB 31.639 31.639 32.612 -0.973
RESID 52 (A): N 127.008 127.008 122.034 4.974
RESID 52 (A): HA 3.849 3.849 4.140 -0.291
RESID 52 (A): CA 54.883 54.883 53.495 1.389
RESID 52 (A): CB 17.715 17.715 18.763 -1.048
RESID 52 (A): H 8.538 8.538 8.694 -0.156
RESID 53 (K): N 114.535 114.535 115.963 -1.428
RESID 53 (K): HA 4.139 4.139 4.207 -0.068
RESID 53 (K): CA 56.852 56.852 57.748 -0.896
RESID 53 (K): CB 31.386 31.386 32.402 -1.016
RESID 53 (K): H 8.326 8.326 8.087 0.239
RESID 54 (L): N 118.515 118.515 120.660 -2.145
RESID 54 (L): HA 4.297 4.297 4.668 -0.371
RESID 54 (L): CA 53.485 53.485 54.634 -1.149
RESID 54 (L): CB 40.857 40.857 41.650 -0.793
RESID 54 (L): H 7.745 7.745 7.731 0.014
RESID 55 (R): N 117.612 117.612 118.655 -1.043
RESID 55 (R): HA 3.979 3.979 4.370 -0.391
RESID 55 (R): CA 56.949 56.949 55.383 1.566
RESID 55 (R): CB 28.613 28.613 29.875 -1.262
RESID 55 (R): H 6.938 6.938 7.636 -0.698
RESID 56 (H): N 123.269 123.269 121.091 2.178
RESID 56 (H): HA 4.614 4.614 4.332 0.282
RESID 56 (H): CA 54.879 54.879 57.641 -2.762
RESID 56 (H): CB 32.648 32.648 31.038 1.610
RESID 56 (H): H 7.237 7.237 8.096 -0.859
RESID 57 (E): N 120.895 120.895 121.175 -0.280
RESID 57 (E): HA 4.036 4.036 3.790 0.246
RESID 57 (E): CA 58.871 58.871 59.105 -0.234
RESID 57 (E): CB 29.158 29.158 29.820 -0.662
RESID 57 (E): H 7.625 7.625 8.119 -0.494
RESID 58 (Q): N 118.664 118.664 115.239 3.425
RESID 58 (Q): HA 5.425 5.425 5.143 0.282
RESID 58 (Q): CA 54.910 54.910 54.873 0.037
RESID 58 (Q): CB 32.285 32.285 31.876 0.409
RESID 58 (Q): H 8.336 8.336 7.323 1.013
RESID 59 (I): N 123.505 123.505 120.508 2.997
RESID 59 (I): HA 4.523 4.523 5.512 -0.989
RESID 59 (I): CA 58.869 58.869 58.645 0.224
RESID 59 (I): CB 42.332 42.332 42.554 -0.222
RESID 59 (I): H 8.687 8.687 9.244 -0.557
RESID 60 (I): N 126.464 126.464 116.512 9.952
RESID 60 (I): HA 4.996 4.996 4.965 0.031
RESID 60 (I): CA 57.357 57.357 60.284 -2.927
RESID 60 (I): CB 39.140 39.140 42.865 -3.725
RESID 60 (I): H 9.005 9.005 8.119 0.886
RESID 61 (F): N 124.441 124.441 120.064 4.377
RESID 61 (F): HA 5.792 5.792 5.085 0.707
RESID 61 (F): CA 56.178 56.178 56.706 -0.528
RESID 61 (F): CB 42.879 42.879 43.765 -0.886
RESID 61 (F): H 8.933 8.933 8.835 0.098
RESID 62 (H): N 117.494 117.494 117.408 0.086
RESID 62 (H): HA 5.930 5.930 5.010 0.920
RESID 62 (H): CA 53.322 53.322 55.601 -2.279
RESID 62 (H): CB 35.673 35.673 33.149 2.524
RESID 62 (H): H 9.191 9.191 8.159 1.032
RESID 63 (C): N 120.220 120.220 118.116 2.104
RESID 63 (C): HA 5.032 5.032 4.542 0.490
RESID 63 (C): CA 56.131 56.131 55.339 0.792
RESID 63 (C): CB 28.109 28.109 31.396 -3.287
RESID 63 (C): H 8.131 8.131 8.575 -0.444
RESID 65 (A): N 119.272 119.272 121.071 -1.799
RESID 65 (A): HA 5.088 5.088 4.864 0.224
RESID 65 (A): CA 49.793 49.793 51.846 -2.053
RESID 65 (A): CB 19.775 19.775 19.250 0.525
RESID 65 (A): H 8.972 8.972 8.009 0.963
RESID 66 (G): N 113.296 113.296 108.067 5.229
RESID 66 (G): CA 44.934 44.934 45.610 -0.676
RESID 66 (G): H 8.737 8.737 8.075 0.662
RESID 67 (K): N 121.300 121.300 118.797 2.503
RESID 67 (K): HA 4.208 4.208 3.841 0.367
RESID 67 (K): CA 58.400 58.400 58.643 -0.243
RESID 67 (K): H 8.169 8.169 8.192 -0.023
RESID 68 (R): N 126.092 126.092 116.486 9.606
RESID 68 (R): HA 4.200 4.200 4.076 0.124
RESID 68 (R): H 9.067 9.067 8.516 0.551
RESID 69 (T): N 117.153 117.153 110.268 6.885
RESID 69 (T): HA 3.576 3.576 4.348 -0.772
RESID 69 (T): CA 65.397 65.397 62.621 2.776
RESID 69 (T): CB 66.938 66.938 69.337 -2.399
RESID 69 (T): H 10.147 10.147 7.804 2.343
RESID 70 (S): N 113.686 113.686 118.886 -5.200
RESID 70 (S): HA 4.126 4.126 4.089 0.037
RESID 70 (S): CA 61.391 61.391 62.339 -0.948
RESID 70 (S): CB 65.425 65.425 62.549 2.876
RESID 70 (S): H 7.347 7.347 8.741 -1.394
RESID 71 (N): N 118.257 118.257 118.632 -0.375
RESID 71 (N): HA 4.191 4.191 4.535 -0.344
RESID 71 (N): CA 54.596 54.596 55.205 -0.609
RESID 71 (N): CB 38.391 38.391 38.702 -0.311
RESID 71 (N): H 7.863 7.863 8.829 -0.966
RESID 72 (N): N 115.529 115.529 115.250 0.279
RESID 72 (N): HA 5.126 5.126 4.951 0.175
RESID 72 (N): CA 52.343 52.343 52.730 -0.387
RESID 72 (N): CB 39.165 39.165 38.889 0.276
RESID 72 (N): H 7.252 7.252 8.457 -1.205
RESID 73 (A): N 125.388 125.388 123.044 2.344
RESID 73 (A): HA 3.706 3.706 4.004 -0.298
RESID 73 (A): CA 56.348 56.348 54.135 2.213
RESID 73 (A): CB 18.528 18.528 18.615 -0.087
RESID 73 (A): H 7.102 7.102 8.134 -1.032
RESID 74 (D): N 115.501 115.501 119.505 -4.004
RESID 74 (D): HA 4.218 4.218 4.369 -0.151
RESID 74 (D): CA 55.844 55.844 57.925 -2.081
RESID 74 (D): CB 38.699 38.699 40.582 -1.883
RESID 74 (D): H 8.365 8.365 8.481 -0.116
RESID 75 (K): N 122.469 122.469 120.595 1.874
RESID 75 (K): HA 4.028 4.028 4.186 -0.158
RESID 75 (K): CA 57.861 57.861 57.859 0.002
RESID 75 (K): CB 31.660 31.660 32.123 -0.464
RESID 75 (K): H 7.570 7.570 7.695 -0.125
RESID 76 (L): N 119.196 119.196 118.607 0.589
RESID 76 (L): HA 3.540 3.540 3.871 -0.331
RESID 76 (L): CA 56.852 56.852 57.623 -0.771
RESID 76 (L): CB 39.239 39.239 41.162 -1.923
RESID 76 (L): H 8.069 8.069 7.876 0.193
RESID 77 (A): N 120.302 120.302 121.149 -0.847
RESID 77 (A): HA 3.973 3.973 3.888 0.085
RESID 77 (A): CA 53.792 53.792 54.298 -0.506
RESID 77 (A): CB 17.353 17.353 18.206 -0.853
RESID 77 (A): H 8.062 8.062 7.214 0.848
RESID 78 (A): N 119.602 119.602 120.005 -0.403
RESID 78 (A): HA 4.138 4.138 4.165 -0.027
RESID 78 (A): CA 54.049 54.049 54.016 0.033
RESID 78 (A): CB 17.520 17.520 18.524 -1.004
RESID 78 (A): H 7.272 7.272 7.294 -0.022
RESID 79 (I): N 118.809 118.809 119.678 -0.869
RESID 79 (I): HA 3.799 3.799 3.843 -0.044
RESID 79 (I): CA 63.614 63.614 63.776 -0.162
RESID 79 (I): CB 38.422 38.422 38.717 -0.295
RESID 79 (I): H 8.170 8.170 7.719 0.451
RESID 80 (A): N 118.736 118.736 120.364 -1.628
RESID 80 (A): HA 4.443 4.443 4.480 -0.037
RESID 80 (A): CA 50.801 50.801 50.879 -0.078
RESID 80 (A): CB 19.612 19.612 19.097 0.515
RESID 80 (A): H 7.853 7.853 7.544 0.309
RESID 81 (A): N 124.485 124.485 122.664 1.821
RESID 81 (A): HA 4.443 4.443 4.962 -0.519
RESID 81 (A): CA 51.305 51.305 49.664 1.641
RESID 81 (A): CB 16.511 16.511 18.792 -2.281
RESID 81 (A): H 7.190 7.190 7.395 -0.205
RESID 83 (A): N 128.367 128.367 122.962 5.405
RESID 83 (A): HA 4.130 4.130 4.137 -0.007
RESID 83 (A): CA 52.314 52.314 52.691 -0.376
RESID 83 (A): CB 19.001 19.001 19.072 -0.071
RESID 83 (A): H 8.472 8.472 7.626 0.846
RESID 84 (E): N 122.108 122.108 124.188 -2.080
RESID 84 (E): HA 4.224 4.224 4.058 0.166
RESID 84 (E): CA 55.937 55.937 58.063 -2.126
RESID 84 (E): CB 30.213 30.213 30.307 -0.094
RESID 84 (E): H 8.101 8.101 8.291 -0.190
RESID 85 (I): N 122.808 122.808 118.576 4.232
RESID 85 (I): HA 5.226 5.226 5.164 0.062
RESID 85 (I): CA 58.365 58.365 59.598 -1.233
RESID 85 (I): CB 39.707 39.707 42.403 -2.696
RESID 85 (I): H 7.839 7.839 8.083 -0.244
RESID 86 (F): N 122.937 122.937 118.320 4.617
RESID 86 (F): HA 5.393 5.393 5.413 -0.020
RESID 86 (F): CA 54.509 54.509 56.075 -1.566
RESID 86 (F): CB 42.878 42.878 43.472 -0.594
RESID 86 (F): H 8.986 8.986 8.127 0.859
RESID 87 (L): N 120.712 120.712 120.907 -0.195
RESID 87 (L): HA 5.302 5.302 5.041 0.261
RESID 87 (L): CA 51.810 51.810 53.276 -1.466
RESID 87 (L): CB 42.059 42.059 41.413 0.646
RESID 87 (L): H 8.789 8.789 8.726 0.063
RESID 88 (L): N 125.020 125.020 127.632 -2.612
RESID 88 (L): HA 4.434 4.434 4.189 0.245
RESID 88 (L): CA 54.331 54.331 55.854 -1.523
RESID 88 (L): CB 42.648 42.648 41.270 1.378
RESID 88 (L): H 8.227 8.227 8.251 -0.024
RESID 89 (E): N 136.369 136.369 123.132 13.237
RESID 89 (E): HA 3.881 3.881 3.961 -0.080
RESID 89 (E): H 9.343 9.343 8.207 1.136
RESID 90 (D): N 120.709 120.709 123.497 -2.788
RESID 90 (D): HA 4.175 4.175 4.578 -0.403
RESID 90 (D): H 9.022 9.022 8.736 0.286
RESID 91 (G): N 105.049 105.049 111.907 -6.858
RESID 91 (G): CA 46.263 46.263 46.648 -0.385
RESID 91 (G): H 7.858 7.858 8.878 -1.020
RESID 92 (I): N 122.127 122.127 124.031 -1.904
RESID 92 (I): HA 3.888 3.888 4.305 -0.417
RESID 92 (I): CA 61.900 61.900 60.822 1.079
RESID 92 (I): CB 37.243 37.243 39.284 -2.041
RESID 92 (I): H 8.076 8.076 8.123 -0.047
RESID 93 (D): N 127.038 127.038 121.620 5.418
RESID 93 (D): HA 4.443 4.443 4.352 0.091
RESID 93 (D): CA 57.357 57.357 57.767 -0.410
RESID 93 (D): CB 38.194 38.194 40.539 -2.345
RESID 93 (D): H 9.089 9.089 8.101 0.988
RESID 94 (G): N 111.411 111.411 107.586 3.825
RESID 94 (G): CA 44.750 44.750 46.556 -1.806
RESID 94 (G): H 8.046 8.046 8.579 -0.533
RESID 95 (W): N 127.574 127.574 123.484 4.090
RESID 95 (W): HA 3.798 3.798 4.204 -0.406
RESID 95 (W): CA 60.852 60.852 59.540 1.312
RESID 95 (W): CB 28.663 28.663 29.481 -0.818
RESID 95 (W): H 7.918 7.918 8.266 -0.348
RESID 96 (K): N 117.374 117.374 119.035 -1.661
RESID 96 (K): HA 4.079 4.079 3.931 0.148
RESID 96 (K): CA 59.091 59.091 58.641 0.450
RESID 96 (K): CB 31.623 31.623 32.456 -0.833
RESID 96 (K): H 8.625 8.625 7.766 0.859
RESID 97 (K): N 123.490 123.490 121.135 2.355
RESID 97 (K): HA 4.021 4.021 4.055 -0.034
RESID 97 (K): CA 58.787 58.787 58.918 -0.131
RESID 97 (K): CB 31.542 31.542 32.464 -0.922
RESID 97 (K): H 8.233 8.233 8.231 0.002
RESID 98 (A): N 120.321 120.321 118.184 2.137
RESID 98 (A): HA 4.246 4.246 4.363 -0.117
RESID 98 (A): CA 51.305 51.305 51.269 0.036
RESID 98 (A): CB 17.744 17.744 18.721 -0.977
RESID 98 (A): H 7.480 7.480 7.464 0.016
RESID 99 (G): N 106.984 106.984 108.650 -1.666
RESID 99 (G): CA 44.246 44.246 46.030 -1.784
RESID 99 (G): H 7.866 7.866 8.047 -0.181
RESID 100 (L): N 122.993 122.993 123.021 -0.028
RESID 100 (L): HA 4.277 4.277 4.307 -0.030
RESID 100 (L): CA 52.314 52.314 50.453 1.861
RESID 100 (L): CB 36.704 36.704 43.262 -6.558
RESID 100 (L): H 6.943 6.943 7.233 -0.290
RESID 101 (P): HA 4.547 4.547 4.525 0.022
RESID 101 (P): CB 32.097 32.097 31.864 0.233
RESID 102 (V): N 111.514 111.514 124.202 -12.688
RESID 102 (V): HA 4.455 4.455 4.281 0.174
RESID 102 (V): CA 58.869 58.869 61.059 -2.190
RESID 102 (V): CB 35.351 35.351 33.100 2.251
RESID 102 (V): H 7.964 7.964 8.670 -0.706
RESID 103 (A): N 126.676 126.676 125.305 1.371
RESID 103 (A): HA 4.528 4.528 4.404 0.124
RESID 103 (A): CA 49.793 49.793 51.341 -1.548
RESID 103 (A): CB 18.589 18.589 17.182 1.407
RESID 103 (A): H 8.933 8.933 8.464 0.469
RESID 104 (V): N 120.800 120.800 118.452 2.348
RESID 104 (V): HA 4.520 4.520 4.432 0.088
RESID 104 (V): CA 59.374 59.374 60.591 -1.217
RESID 104 (V): CB 33.884 33.884 32.589 1.295
RESID 104 (V): H 8.195 8.195 7.431 0.764
RESID 105 (N): N 123.826 123.826 124.267 -0.441
RESID 105 (N): HA 4.731 4.731 4.515 0.216
RESID 105 (N): CA 53.200 53.200 54.745 -1.545
RESID 105 (N): CB 37.959 37.959 38.630 -0.671
RESID 105 (N): H 8.119 8.119 8.661 -0.542
RESID 106 (K): N 123.804 123.804 122.794 1.010
RESID 106 (K): H 8.340 8.340 8.500 -0.160
RESID 107 (S): H 8.126 8.126 8.823 -0.697
N HA C CA CB H
RESID 3 (T): 7.820 0.342 ----- -2.725 -0.131 -0.260
RESID 4 (T): 7.854 0.348 ----- 0.768 -1.297 0.032
RESID 5 (I): 5.737 0.526 ----- -2.709 0.816 0.978
RESID 6 (S): 1.244 -0.115 ----- ----- ----- 0.757
RESID 7 (P): ----- -0.443 ----- 0.713 -1.085 -----
RESID 8 (H): -3.615 -0.447 ----- 0.645 -1.383 -0.140
RESID 9 (D): 2.711 0.007 ----- -0.464 -2.304 -0.356
RESID 10 (A): 1.916 -0.324 ----- -0.913 -0.920 0.776
RESID 11 (Q): 1.108 -0.086 ----- 0.855 -1.095 0.462
RESID 12 (E): 0.549 -0.149 ----- 0.047 -1.671 -0.159
RESID 13 (L): 0.373 -0.049 ----- -1.246 -0.172 -0.185
RESID 14 (I): 4.664 -0.020 ----- -0.758 0.002 0.270
RESID 15 (A): 5.607 -0.053 ----- 1.176 -1.619 -0.237
RESID 16 (R): -1.075 -0.131 ----- -1.496 -2.492 -1.144
RESID 17 (G): 2.674 ----- ----- -0.512 ----- -0.494
RESID 18 (A): -2.759 -0.158 ----- -0.631 -0.187 0.352
RESID 19 (K): -5.052 -0.095 ----- -2.836 -1.843 -0.411
RESID 20 (L): 5.631 0.206 ----- -1.235 -2.474 0.563
RESID 21 (I): 6.328 0.126 ----- 1.771 -1.059 0.771
RESID 22 (D): 7.709 -1.066 ----- -2.037 1.818 0.243
RESID 23 (I): -2.066 0.925 ----- -1.314 1.512 0.383
RESID 24 (R): 2.369 -0.350 ----- 0.387 -1.545 0.010
RESID 25 (D): -5.118 -0.312 ----- 0.398 -2.215 -0.383
RESID 26 (A): -0.655 -0.338 ----- 0.530 -2.019 0.148
RESID 27 (D): -3.796 0.041 ----- -2.211 -0.987 -0.168
RESID 28 (E): 1.282 0.043 ----- -0.914 -0.336 -1.331
RESID 29 (Y): 0.910 -0.260 ----- -0.234 0.429 -0.170
RESID 30 (L): 0.018 -0.029 ----- -0.959 -0.886 0.673
RESID 31 (R): 0.900 0.167 ----- -0.948 -0.214 -0.595
RESID 32 (E): 3.941 0.436 ----- -0.580 -0.842 -0.365
RESID 33 (H): -0.055 -0.165 ----- -1.406 -2.774 -0.165
RESID 34 (I): 12.719 -0.078 ----- 0.068 -2.972 2.459
RESID 35 (P): ----- 0.472 ----- ----- ----- -----
RESID 36 (E): -4.644 0.363 ----- 0.630 -0.674 0.772
RESID 37 (A): -1.774 -0.539 ----- 0.498 -1.807 0.158
RESID 38 (D): 5.748 -0.349 ----- -0.759 -0.569 0.718
RESID 39 (L): -1.009 0.459 ----- -2.797 -0.524 -0.099
RESID 40 (A): 4.075 -0.048 ----- -1.977 -1.418 0.559
RESID 41 (P): ----- -0.613 ----- -0.492 -0.695 -----
RESID 42 (L): 1.665 -0.074 ----- -0.960 -0.825 -0.552
RESID 43 (S): -2.767 0.065 ----- -1.177 -1.102 -0.095
RESID 44 (V): 2.726 0.016 ----- -1.013 -1.039 -1.333
RESID 45 (L): 0.105 -0.062 ----- -1.533 -0.264 0.130
RESID 46 (E): 0.355 -0.307 ----- -0.078 -0.221 0.303
RESID 47 (Q): 0.312 0.085 ----- -1.093 -0.415 -0.143
RESID 48 (S): 0.624 -0.067 ----- -0.498 -2.116 0.057
RESID 49 (G): 1.735 ----- ----- -0.655 ----- 0.471
RESID 50 (L): -0.306 0.010 ----- -2.114 1.262 0.012
RESID 51 (P): ----- -0.205 ----- ----- -0.973 -----
RESID 52 (A): 4.974 -0.291 ----- 1.389 -1.048 -0.156
RESID 53 (K): -1.428 -0.068 ----- -0.896 -1.016 0.239
RESID 54 (L): -2.145 -0.371 ----- -1.149 -0.793 0.014
RESID 55 (R): -1.043 -0.391 ----- 1.566 -1.262 -0.698
RESID 56 (H): 2.178 0.282 ----- -2.762 1.610 -0.859
RESID 57 (E): -0.280 0.246 ----- -0.234 -0.662 -0.494
RESID 58 (Q): 3.425 0.282 ----- 0.037 0.409 1.013
RESID 59 (I): 2.997 -0.989 ----- 0.224 -0.222 -0.557
RESID 60 (I): 9.952 0.031 ----- -2.927 -3.725 0.886
RESID 61 (F): 4.377 0.707 ----- -0.528 -0.886 0.098
RESID 62 (H): 0.086 0.920 ----- -2.279 2.524 1.032
RESID 63 (C): 2.104 0.490 ----- 0.792 -3.287 -0.444
RESID 65 (A): -1.799 0.224 ----- -2.053 0.525 0.963
RESID 66 (G): 5.229 ----- ----- -0.676 ----- 0.662
RESID 67 (K): 2.503 0.367 ----- -0.243 ----- -0.023
RESID 68 (R): 9.606 0.124 ----- ----- ----- 0.551
RESID 69 (T): 6.885 -0.772 ----- 2.776 -2.399 2.343
RESID 70 (S): -5.200 0.037 ----- -0.948 2.876 -1.394
RESID 71 (N): -0.375 -0.344 ----- -0.609 -0.311 -0.966
RESID 72 (N): 0.279 0.175 ----- -0.387 0.276 -1.205
RESID 73 (A): 2.344 -0.298 ----- 2.213 -0.087 -1.032
RESID 74 (D): -4.004 -0.151 ----- -2.081 -1.883 -0.116
RESID 75 (K): 1.874 -0.158 ----- 0.002 -0.464 -0.125
RESID 76 (L): 0.589 -0.331 ----- -0.771 -1.923 0.193
RESID 77 (A): -0.847 0.085 ----- -0.506 -0.853 0.848
RESID 78 (A): -0.403 -0.027 ----- 0.033 -1.004 -0.022
RESID 79 (I): -0.869 -0.044 ----- -0.162 -0.295 0.451
RESID 80 (A): -1.628 -0.037 ----- -0.078 0.515 0.309
RESID 81 (A): 1.821 -0.519 ----- 1.641 -2.281 -0.205
RESID 83 (A): 5.405 -0.007 ----- -0.376 -0.071 0.846
RESID 84 (E): -2.080 0.166 ----- -2.126 -0.094 -0.190
RESID 85 (I): 4.232 0.062 ----- -1.233 -2.696 -0.244
RESID 86 (F): 4.617 -0.020 ----- -1.566 -0.594 0.859
RESID 87 (L): -0.195 0.261 ----- -1.466 0.646 0.063
RESID 88 (L): -2.612 0.245 ----- -1.523 1.378 -0.024
RESID 89 (E): 13.237 -0.080 ----- ----- ----- 1.136
RESID 90 (D): -2.788 -0.403 ----- ----- ----- 0.286
RESID 91 (G): -6.858 ----- ----- -0.385 ----- -1.020
RESID 92 (I): -1.904 -0.417 ----- 1.079 -2.041 -0.047
RESID 93 (D): 5.418 0.091 ----- -0.410 -2.345 0.988
RESID 94 (G): 3.825 ----- ----- -1.806 ----- -0.533
RESID 95 (W): 4.090 -0.406 ----- 1.312 -0.818 -0.348
RESID 96 (K): -1.661 0.148 ----- 0.450 -0.833 0.859
RESID 97 (K): 2.355 -0.034 ----- -0.131 -0.922 0.002
RESID 98 (A): 2.137 -0.117 ----- 0.036 -0.977 0.016
RESID 99 (G): -1.666 ----- ----- -1.784 ----- -0.181
RESID 100 (L): -0.028 -0.030 ----- 1.861 -6.558 -0.290
RESID 101 (P): ----- 0.022 ----- ----- 0.233 -----
RESID 102 (V): -12.688 0.174 ----- -2.190 2.251 -0.706
RESID 103 (A): 1.371 0.124 ----- -1.548 1.407 0.469
RESID 104 (V): 2.348 0.088 ----- -1.217 1.295 0.764
RESID 105 (N): -0.441 0.216 ----- -1.545 -0.671 -0.542
RESID 106 (K): 1.010 ----- ----- ----- ----- -0.160
RESID 107 (S): ----- ----- ----- ----- ----- -0.697
DATA CS_STAT_INFO N RMS: 4.184 ppm Count: 98 Average Difference: -1.289 +/- 4.001 ppm
DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 108 Average Difference: 0.004 +/- 0.339 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: 1.348 ppm Count: 95 Average Difference: 0.598 +/- 1.214 ppm
DATA CS_STAT_INFO CB RMS: 1.608 ppm Count: 90 Average Difference: 0.768 +/- 1.421 ppm
DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 99 Average Difference: -0.058 +/- 0.679 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 2 (L): N 120.763 120.763 120.320 0.443
RESID 2 (L): HA 4.481 4.481 3.830 0.651
RESID 2 (L): CA 53.827 53.827 56.331 -2.504
RESID 2 (L): CB 42.229 42.229 41.678 0.551
RESID 2 (L): H 7.874 7.874 8.838 -0.964
RESID 3 (T): N 118.330 118.330 109.043 9.287
RESID 3 (T): HA 4.469 4.469 4.022 0.447
RESID 3 (T): CA 61.391 61.391 62.797 -1.406
RESID 3 (T): CB 69.496 69.496 69.455 0.041
RESID 3 (T): H 7.905 7.905 7.720 0.185
RESID 4 (T): N 122.024 122.024 117.269 4.755
RESID 4 (T): HA 5.246 5.246 4.812 0.434
RESID 4 (T): CA 61.595 61.595 60.706 0.889
RESID 4 (T): CB 69.027 69.027 69.798 -0.771
RESID 4 (T): H 8.504 8.504 8.375 0.129
RESID 5 (I): N 122.667 122.667 128.023 -5.356
RESID 5 (I): HA 4.973 4.973 4.632 0.341
RESID 5 (I): CA 57.971 57.971 59.352 -1.381
RESID 5 (I): CB 41.724 41.724 40.934 0.790
RESID 5 (I): H 8.903 8.903 8.429 0.474
RESID 6 (S): N 123.156 123.156 118.777 4.379
RESID 6 (S): HA 4.785 4.785 5.413 -0.628
RESID 6 (S): H 9.139 9.139 8.362 0.777
RESID 7 (P): HA 4.005 4.005 4.622 -0.617
RESID 7 (P): CA 65.510 65.510 62.824 2.686
RESID 7 (P): CB 30.924 30.924 32.394 -1.470
RESID 8 (H): N 114.319 114.319 115.681 -1.362
RESID 8 (H): HA 3.989 3.989 4.174 -0.185
RESID 8 (H): CA 60.050 60.050 59.328 0.722
RESID 8 (H): CB 28.613 28.613 28.735 -0.122
RESID 8 (H): H 8.081 8.081 8.811 -0.730
RESID 9 (D): N 121.300 121.300 120.141 1.159
RESID 9 (D): HA 4.358 4.358 4.492 -0.134
RESID 9 (D): CA 56.455 56.455 57.295 -0.840
RESID 9 (D): CB 38.699 38.699 41.469 -2.770
RESID 9 (D): H 7.620 7.620 8.158 -0.538
RESID 10 (A): N 123.991 123.991 122.438 1.553
RESID 10 (A): HA 3.770 3.770 3.995 -0.225
RESID 10 (A): CA 54.331 54.331 55.505 -1.173
RESID 10 (A): CB 17.549 17.549 18.180 -0.631
RESID 10 (A): H 8.808 8.808 7.645 1.163
RESID 11 (Q): N 118.128 118.128 116.643 1.485
RESID 11 (Q): HA 3.991 3.991 4.101 -0.110
RESID 11 (Q): CA 59.521 59.521 59.250 0.271
RESID 11 (Q): CB 27.605 27.605 28.311 -0.706
RESID 11 (Q): H 8.332 8.332 8.938 -0.606
RESID 12 (E): N 119.307 119.307 119.083 0.224
RESID 12 (E): HA 4.023 4.023 4.142 -0.119
RESID 12 (E): CA 58.476 58.476 58.594 -0.118
RESID 12 (E): CB 28.532 28.532 30.105 -1.573
RESID 12 (E): H 7.191 7.191 7.596 -0.405
RESID 13 (L): N 120.678 120.678 120.040 0.638
RESID 13 (L): HA 3.880 3.880 3.927 -0.047
RESID 13 (L): CA 56.852 56.852 58.044 -1.192
RESID 13 (L): CB 40.920 40.920 41.083 -0.163
RESID 13 (L): H 7.554 7.554 7.995 -0.441
RESID 14 (I): N 123.021 123.021 118.772 4.249
RESID 14 (I): HA 3.892 3.892 3.854 0.038
RESID 14 (I): CA 63.912 63.912 65.356 -1.444
RESID 14 (I): CB 38.115 38.115 38.056 0.059
RESID 14 (I): H 8.710 8.710 8.500 0.210
RESID 15 (A): N 124.504 124.504 117.849 6.655
RESID 15 (A): HA 4.164 4.164 4.228 -0.064
RESID 15 (A): CA 54.257 54.257 52.706 1.551
RESID 15 (A): CB 17.040 17.040 18.709 -1.669
RESID 15 (A): H 7.758 7.758 7.936 -0.178
RESID 16 (R): N 115.990 115.990 117.191 -1.201
RESID 16 (R): HA 4.385 4.385 4.545 -0.160
RESID 16 (R): CA 55.416 55.416 56.385 -0.969
RESID 16 (R): CB 29.771 29.771 32.255 -2.483
RESID 16 (R): H 7.252 7.252 8.441 -1.189
RESID 17 (G): N 107.981 107.981 105.757 2.224
RESID 17 (G): CA 44.761 44.761 45.355 -0.593
RESID 17 (G): H 7.749 7.749 8.270 -0.520
RESID 18 (A): N 123.914 123.914 125.600 -1.686
RESID 18 (A): HA 4.223 4.223 4.069 0.154
RESID 18 (A): CA 52.270 52.270 52.925 -0.655
RESID 18 (A): CB 18.643 18.643 18.655 -0.012
RESID 18 (A): H 7.940 7.940 7.742 0.198
RESID 19 (K): N 119.436 119.436 126.911 -7.475
RESID 19 (K): HA 4.301 4.301 4.547 -0.246
RESID 19 (K): CA 52.818 52.818 54.929 -2.111
RESID 19 (K): CB 32.856 32.856 32.542 0.314
RESID 19 (K): H 7.544 7.544 8.161 -0.617
RESID 20 (L): N 127.401 127.401 127.468 -0.067
RESID 20 (L): HA 5.100 5.100 5.069 0.031
RESID 20 (L): CA 52.314 52.314 54.329 -2.015
RESID 20 (L): CB 43.235 43.235 43.872 -0.637
RESID 20 (L): H 8.727 8.727 7.989 0.738
RESID 21 (I): N 128.186 128.186 125.540 2.646
RESID 21 (I): HA 4.549 4.549 4.341 0.208
RESID 21 (I): CA 59.589 59.589 58.657 0.931
RESID 21 (I): CB 38.559 38.559 38.952 -0.393
RESID 21 (I): H 9.356 9.356 9.290 0.066
RESID 22 (D): N 129.968 129.968 125.356 4.612
RESID 22 (D): HA 3.809 3.809 4.852 -1.043
RESID 22 (D): CA 51.435 51.435 53.276 -1.841
RESID 22 (D): CB 42.103 42.103 40.925 1.178
RESID 22 (D): H 8.589 8.589 8.662 -0.073
RESID 23 (I): N 116.266 116.266 120.511 -4.245
RESID 23 (I): HA 5.229 5.229 4.612 0.617
RESID 23 (I): CA 59.374 59.374 59.178 0.195
RESID 23 (I): CB 37.327 37.327 36.637 0.690
RESID 23 (I): H 7.842 7.842 7.380 0.462
RESID 24 (R): N 125.001 125.001 121.477 3.524
RESID 24 (R): HA 4.169 4.169 4.420 -0.251
RESID 24 (R): CA 55.943 55.943 55.760 0.183
RESID 24 (R): CB 30.135 30.135 31.861 -1.726
RESID 24 (R): H 8.195 8.195 7.419 0.776
RESID 25 (D): N 112.839 112.839 117.537 -4.698
RESID 25 (D): HA 4.537 4.537 4.731 -0.194
RESID 25 (D): CA 53.870 53.870 53.682 0.188
RESID 25 (D): CB 41.327 41.327 42.575 -1.248
RESID 25 (D): H 7.625 7.625 7.635 -0.010
RESID 26 (A): N 122.145 122.145 121.085 1.060
RESID 26 (A): HA 3.931 3.931 4.435 -0.504
RESID 26 (A): CA 54.931 54.931 54.298 0.633
RESID 26 (A): CB 17.520 17.520 19.808 -2.288
RESID 26 (A): H 8.730 8.730 8.455 0.275
RESID 27 (D): N 115.380 115.380 119.669 -4.289
RESID 27 (D): HA 4.299 4.299 4.219 0.080
RESID 27 (D): CA 56.451 56.451 58.349 -1.898
RESID 27 (D): CB 39.174 39.174 40.133 -0.959
RESID 27 (D): H 8.686 8.686 8.838 -0.152
RESID 28 (E): N 120.081 120.081 117.873 2.208
RESID 28 (E): HA 4.086 4.086 4.014 0.072
RESID 28 (E): CA 58.326 58.326 59.216 -0.890
RESID 28 (E): CB 28.689 28.689 29.523 -0.834
RESID 28 (E): H 7.397 7.397 8.558 -1.161
RESID 29 (Y): N 121.205 121.205 120.495 0.710
RESID 29 (Y): HA 4.083 4.083 4.343 -0.260
RESID 29 (Y): CA 60.378 60.378 60.147 0.231
RESID 29 (Y): CB 38.699 38.699 37.926 0.773
RESID 29 (Y): H 7.488 7.488 8.094 -0.606
RESID 30 (L): N 118.828 118.828 118.945 -0.117
RESID 30 (L): HA 3.909 3.909 3.705 0.204
RESID 30 (L): CA 56.348 56.348 57.733 -1.385
RESID 30 (L): CB 41.240 41.240 41.227 0.014
RESID 30 (L): H 8.200 8.200 7.952 0.248
RESID 31 (R): N 118.220 118.220 117.745 0.475
RESID 31 (R): HA 4.101 4.101 4.124 -0.023
RESID 31 (R): CA 58.365 58.365 58.729 -0.364
RESID 31 (R): CB 30.196 30.196 30.581 -0.385
RESID 31 (R): H 7.108 7.108 7.835 -0.727
RESID 32 (E): N 117.980 117.980 115.743 2.237
RESID 32 (E): HA 4.885 4.885 4.572 0.313
RESID 32 (E): CA 55.339 55.339 56.140 -0.801
RESID 32 (E): CB 31.698 31.698 31.651 0.047
RESID 32 (E): H 7.495 7.495 7.768 -0.273
RESID 33 (H): N 118.257 118.257 116.275 1.982
RESID 33 (H): HA 4.552 4.552 4.800 -0.248
RESID 33 (H): CA 53.766 53.766 55.336 -1.570
RESID 33 (H): CB 29.940 29.940 32.575 -2.635
RESID 33 (H): H 8.274 8.274 8.361 -0.087
RESID 34 (I): N 127.809 127.809 115.898 11.911
RESID 34 (I): HA 3.946 3.946 3.970 -0.024
RESID 34 (I): CA 59.682 59.682 59.818 -0.136
RESID 34 (I): CB 37.959 37.959 41.379 -3.420
RESID 34 (I): H 9.984 9.984 7.674 2.310
RESID 35 (P): HA 4.196 4.196 3.847 0.349
RESID 36 (E): N 114.414 114.414 118.992 -4.578
RESID 36 (E): HA 4.087 4.087 3.783 0.304
RESID 36 (E): CA 57.861 57.861 57.076 0.785
RESID 36 (E): CB 28.091 28.091 29.355 -1.264
RESID 36 (E): H 8.557 8.557 8.161 0.396
RESID 37 (A): N 122.882 122.882 125.325 -2.443
RESID 37 (A): HA 4.467 4.467 4.888 -0.421
RESID 37 (A): CA 51.978 51.978 51.076 0.902
RESID 37 (A): CB 20.438 20.438 21.956 -1.518
RESID 37 (A): H 8.098 8.098 8.072 0.026
RESID 38 (D): N 124.471 124.471 121.270 3.201
RESID 38 (D): HA 4.843 4.843 4.773 0.070
RESID 38 (D): CA 52.614 52.614 53.549 -0.935
RESID 38 (D): CB 44.402 44.402 42.580 1.822
RESID 38 (D): H 8.988 8.988 8.725 0.263
RESID 39 (L): N 123.936 123.936 118.879 5.057
RESID 39 (L): HA 4.328 4.328 3.925 0.403
RESID 39 (L): CA 53.846 53.846 55.425 -1.579
RESID 39 (L): CB 41.220 41.220 42.238 -1.018
RESID 39 (L): H 8.115 8.115 7.562 0.553
RESID 40 (A): N 131.297 131.297 125.333 5.964
RESID 40 (A): HA 4.407 4.407 4.494 -0.087
RESID 40 (A): CA 48.784 48.784 51.383 -2.599
RESID 40 (A): CB 17.979 17.979 19.663 -1.684
RESID 40 (A): H 8.655 8.655 8.593 0.062
RESID 41 (P): HA 4.104 4.104 4.626 -0.522
RESID 41 (P): CA 61.391 61.391 62.449 -1.058
RESID 41 (P): CB 32.097 32.097 32.848 -0.751
RESID 42 (L): N 125.573 125.573 125.999 -0.426
RESID 42 (L): HA 3.871 3.871 3.873 -0.002
RESID 42 (L): CA 57.861 57.861 58.160 -0.299
RESID 42 (L): CB 40.826 40.826 41.396 -0.570
RESID 42 (L): H 8.292 8.292 8.704 -0.412
RESID 43 (S): N 110.669 110.669 113.192 -2.523
RESID 43 (S): HA 4.144 4.144 4.059 0.085
RESID 43 (S): CA 60.497 60.497 62.079 -1.582
RESID 43 (S): CB 61.416 61.416 62.846 -1.429
RESID 43 (S): H 8.434 8.434 8.284 0.150
RESID 44 (V): N 123.933 123.933 119.127 4.806
RESID 44 (V): HA 3.824 3.824 3.969 -0.145
RESID 44 (V): CA 64.924 64.924 65.583 -0.659
RESID 44 (V): CB 31.135 31.135 31.459 -0.324
RESID 44 (V): H 7.156 7.156 8.402 -1.246
RESID 45 (L): N 121.150 121.150 121.449 -0.299
RESID 45 (L): HA 3.823 3.823 3.895 -0.072
RESID 45 (L): CA 56.852 56.852 58.423 -1.571
RESID 45 (L): CB 40.798 40.798 41.272 -0.474
RESID 45 (L): H 7.979 7.979 7.984 -0.005
RESID 46 (E): N 116.256 116.256 115.168 1.088
RESID 46 (E): HA 3.808 3.808 4.119 -0.311
RESID 46 (E): CA 58.365 58.365 58.291 0.074
RESID 46 (E): CB 29.624 29.624 29.720 -0.096
RESID 46 (E): H 8.492 8.492 8.605 -0.113
RESID 47 (Q): N 117.261 117.261 116.792 0.469
RESID 47 (Q): HA 4.279 4.279 4.253 0.026
RESID 47 (Q): CA 56.852 56.852 57.624 -0.772
RESID 47 (Q): CB 29.119 29.119 29.507 -0.388
RESID 47 (Q): H 7.407 7.407 7.993 -0.586
RESID 48 (S): N 111.726 111.726 111.642 0.084
RESID 48 (S): HA 4.554 4.554 4.626 -0.072
RESID 48 (S): CA 57.956 57.956 57.818 0.138
RESID 48 (S): CB 63.912 63.912 65.470 -1.558
RESID 48 (S): H 8.561 8.561 8.616 -0.055
RESID 49 (G): N 111.545 111.545 108.359 3.186
RESID 49 (G): CA 43.894 43.894 44.434 -0.540
RESID 49 (G): H 7.836 7.836 7.374 0.462
RESID 50 (L): N 121.541 121.541 124.447 -2.906
RESID 50 (L): HA 4.239 4.239 4.321 -0.082
RESID 50 (L): CA 51.985 51.985 54.498 -2.514
RESID 50 (L): CB 42.674 42.674 42.048 0.626
RESID 50 (L): H 8.546 8.546 8.535 0.011
RESID 51 (P): HA 4.342 4.342 4.586 -0.244
RESID 51 (P): CB 31.639 31.639 32.644 -1.005
RESID 52 (A): N 127.008 127.008 123.150 3.858
RESID 52 (A): HA 3.849 3.849 4.023 -0.174
RESID 52 (A): CA 54.883 54.883 54.642 0.241
RESID 52 (A): CB 17.715 17.715 18.729 -1.014
RESID 52 (A): H 8.538 8.538 8.485 0.053
RESID 53 (K): N 114.535 114.535 117.386 -2.851
RESID 53 (K): HA 4.139 4.139 4.076 0.063
RESID 53 (K): CA 56.852 56.852 58.630 -1.778
RESID 53 (K): CB 31.386 31.386 31.361 0.025
RESID 53 (K): H 8.326 8.326 8.541 -0.215
RESID 54 (L): N 118.515 118.515 118.699 -0.184
RESID 54 (L): HA 4.297 4.297 4.614 -0.317
RESID 54 (L): CA 53.485 53.485 53.448 0.037
RESID 54 (L): CB 40.857 40.857 39.072 1.786
RESID 54 (L): H 7.745 7.745 7.966 -0.221
RESID 55 (R): N 117.612 117.612 117.859 -0.247
RESID 55 (R): HA 3.979 3.979 4.504 -0.525
RESID 55 (R): CA 56.949 56.949 54.823 2.126
RESID 55 (R): CB 28.613 28.613 30.513 -1.900
RESID 55 (R): H 6.938 6.938 7.956 -1.018
RESID 56 (H): N 123.269 123.269 121.324 1.945
RESID 56 (H): HA 4.614 4.614 4.320 0.294
RESID 56 (H): CA 54.879 54.879 57.833 -2.954
RESID 56 (H): CB 32.648 32.648 30.985 1.663
RESID 56 (H): H 7.237 7.237 8.116 -0.879
RESID 57 (E): N 120.895 120.895 120.246 0.649
RESID 57 (E): HA 4.036 4.036 3.854 0.182
RESID 57 (E): CA 58.871 58.871 59.052 -0.181
RESID 57 (E): CB 29.158 29.158 29.974 -0.816
RESID 57 (E): H 7.625 7.625 7.973 -0.348
RESID 58 (Q): N 118.664 118.664 114.553 4.111
RESID 58 (Q): HA 5.425 5.425 4.741 0.684
RESID 58 (Q): CA 54.910 54.910 55.051 -0.141
RESID 58 (Q): CB 32.285 32.285 32.019 0.266
RESID 58 (Q): H 8.336 8.336 7.542 0.794
RESID 59 (I): N 123.505 123.505 118.180 5.325
RESID 59 (I): HA 4.523 4.523 5.149 -0.626
RESID 59 (I): CA 58.869 58.869 59.503 -0.634
RESID 59 (I): CB 42.332 42.332 42.859 -0.527
RESID 59 (I): H 8.687 8.687 8.892 -0.205
RESID 60 (I): N 126.464 126.464 118.879 7.585
RESID 60 (I): HA 4.996 4.996 4.628 0.368
RESID 60 (I): CA 57.357 57.357 60.522 -3.165
RESID 60 (I): CB 39.140 39.140 42.877 -3.736
RESID 60 (I): H 9.005 9.005 9.058 -0.053
RESID 61 (F): N 124.441 124.441 122.170 2.271
RESID 61 (F): HA 5.792 5.792 5.538 0.254
RESID 61 (F): CA 56.178 56.178 55.413 0.765
RESID 61 (F): CB 42.879 42.879 43.488 -0.609
RESID 61 (F): H 8.933 8.933 9.300 -0.367
RESID 62 (H): N 117.494 117.494 115.432 2.062
RESID 62 (H): HA 5.930 5.930 4.891 1.039
RESID 62 (H): CA 53.322 53.322 56.237 -2.915
RESID 62 (H): CB 35.673 35.673 31.905 3.768
RESID 62 (H): H 9.191 9.191 8.341 0.850
RESID 63 (C): N 120.220 120.220 114.535 5.685
RESID 63 (C): HA 5.032 5.032 4.142 0.890
RESID 63 (C): CA 56.131 56.131 57.382 -1.251
RESID 63 (C): CB 28.109 28.109 29.871 -1.762
RESID 63 (C): H 8.131 8.131 8.280 -0.149
RESID 65 (A): N 119.272 119.272 124.032 -4.760
RESID 65 (A): HA 5.088 5.088 4.460 0.628
RESID 65 (A): CA 49.793 49.793 52.498 -2.705
RESID 65 (A): CB 19.775 19.775 16.959 2.816
RESID 65 (A): H 8.972 8.972 8.724 0.248
RESID 66 (G): N 113.296 113.296 107.965 5.331
RESID 66 (G): CA 44.934 44.934 44.719 0.215
RESID 66 (G): H 8.737 8.737 8.047 0.690
RESID 67 (K): N 121.300 121.300 119.705 1.595
RESID 67 (K): HA 4.208 4.208 3.926 0.282
RESID 67 (K): CA 58.400 58.400 56.832 1.568
RESID 67 (K): H 8.169 8.169 7.708 0.461
RESID 68 (R): N 126.092 126.092 119.363 6.729
RESID 68 (R): HA 4.200 4.200 4.401 -0.201
RESID 68 (R): H 9.067 9.067 7.823 1.244
RESID 69 (T): N 117.153 117.153 111.383 5.770
RESID 69 (T): HA 3.576 3.576 3.955 -0.379
RESID 69 (T): CA 65.397 65.397 67.083 -1.686
RESID 69 (T): CB 66.938 66.938 68.564 -1.625
RESID 69 (T): H 10.147 10.147 7.860 2.287
RESID 70 (S): N 113.686 113.686 114.862 -1.176
RESID 70 (S): HA 4.126 4.126 4.311 -0.185
RESID 70 (S): CA 61.391 61.391 60.523 0.868
RESID 70 (S): CB 65.425 65.425 62.547 2.877
RESID 70 (S): H 7.347 7.347 8.274 -0.927
RESID 71 (N): N 118.257 118.257 120.482 -2.225
RESID 71 (N): HA 4.191 4.191 4.639 -0.448
RESID 71 (N): CA 54.596 54.596 55.269 -0.673
RESID 71 (N): CB 38.391 38.391 39.081 -0.690
RESID 71 (N): H 7.863 7.863 8.466 -0.603
RESID 72 (N): N 115.529 115.529 116.560 -1.031
RESID 72 (N): HA 5.126 5.126 4.975 0.151
RESID 72 (N): CA 52.343 52.343 52.933 -0.590
RESID 72 (N): CB 39.165 39.165 39.453 -0.288
RESID 72 (N): H 7.252 7.252 8.072 -0.820
RESID 73 (A): N 125.388 125.388 121.973 3.415
RESID 73 (A): HA 3.706 3.706 4.130 -0.424
RESID 73 (A): CA 56.348 56.348 53.956 2.392
RESID 73 (A): CB 18.528 18.528 19.164 -0.636
RESID 73 (A): H 7.102 7.102 7.074 0.028
RESID 74 (D): N 115.501 115.501 117.894 -2.393
RESID 74 (D): HA 4.218 4.218 4.547 -0.329
RESID 74 (D): CA 55.844 55.844 56.590 -0.746
RESID 74 (D): CB 38.699 38.699 40.914 -2.215
RESID 74 (D): H 8.365 8.365 8.090 0.275
RESID 75 (K): N 122.469 122.469 119.956 2.513
RESID 75 (K): HA 4.028 4.028 4.226 -0.198
RESID 75 (K): CA 57.861 57.861 58.346 -0.485
RESID 75 (K): CB 31.660 31.660 32.156 -0.495
RESID 75 (K): H 7.570 7.570 8.064 -0.494
RESID 76 (L): N 119.196 119.196 119.558 -0.362
RESID 76 (L): HA 3.540 3.540 4.001 -0.461
RESID 76 (L): CA 56.852 56.852 57.748 -0.896
RESID 76 (L): CB 39.239 39.239 41.492 -2.253
RESID 76 (L): H 8.069 8.069 8.038 0.031
RESID 77 (A): N 120.302 120.302 121.412 -1.110
RESID 77 (A): HA 3.973 3.973 3.668 0.305
RESID 77 (A): CA 53.792 53.792 54.628 -0.836
RESID 77 (A): CB 17.353 17.353 17.787 -0.434
RESID 77 (A): H 8.062 8.062 7.767 0.295
RESID 78 (A): N 119.602 119.602 121.846 -2.244
RESID 78 (A): HA 4.138 4.138 3.968 0.170
RESID 78 (A): CA 54.049 54.049 54.616 -0.567
RESID 78 (A): CB 17.520 17.520 18.023 -0.503
RESID 78 (A): H 7.272 7.272 7.561 -0.289
RESID 79 (I): N 118.809 118.809 118.720 0.089
RESID 79 (I): HA 3.799 3.799 3.716 0.083
RESID 79 (I): CA 63.614 63.614 64.391 -0.777
RESID 79 (I): CB 38.422 38.422 38.334 0.088
RESID 79 (I): H 8.170 8.170 7.600 0.570
RESID 80 (A): N 118.736 118.736 120.613 -1.877
RESID 80 (A): HA 4.443 4.443 4.224 0.219
RESID 80 (A): CA 50.801 50.801 52.674 -1.873
RESID 80 (A): CB 19.612 19.612 18.747 0.865
RESID 80 (A): H 7.853 7.853 7.730 0.123
RESID 81 (A): N 124.485 124.485 122.607 1.878
RESID 81 (A): HA 4.443 4.443 4.343 0.100
RESID 81 (A): CA 51.305 51.305 51.164 0.141
RESID 81 (A): CB 16.511 16.511 17.537 -1.026
RESID 81 (A): H 7.190 7.190 8.249 -1.059
RESID 83 (A): N 128.367 128.367 122.811 5.556
RESID 83 (A): HA 4.130 4.130 4.017 0.113
RESID 83 (A): CA 52.314 52.314 52.788 -0.473
RESID 83 (A): CB 19.001 19.001 19.338 -0.337
RESID 83 (A): H 8.472 8.472 7.227 1.245
RESID 84 (E): N 122.108 122.108 120.308 1.800
RESID 84 (E): HA 4.224 4.224 4.130 0.094
RESID 84 (E): CA 55.937 55.937 56.288 -0.351
RESID 84 (E): CB 30.213 30.213 29.121 1.092
RESID 84 (E): H 8.101 8.101 8.433 -0.332
RESID 85 (I): N 122.808 122.808 124.252 -1.444
RESID 85 (I): HA 5.226 5.226 4.530 0.696
RESID 85 (I): CA 58.365 58.365 58.971 -0.606
RESID 85 (I): CB 39.707 39.707 40.648 -0.941
RESID 85 (I): H 7.839 7.839 7.335 0.504
RESID 86 (F): N 122.937 122.937 118.561 4.376
RESID 86 (F): HA 5.393 5.393 5.365 0.028
RESID 86 (F): CA 54.509 54.509 57.005 -2.496
RESID 86 (F): CB 42.878 42.878 43.671 -0.793
RESID 86 (F): H 8.986 8.986 8.301 0.685
RESID 87 (L): N 120.712 120.712 121.566 -0.854
RESID 87 (L): HA 5.302 5.302 4.850 0.452
RESID 87 (L): CA 51.810 51.810 54.100 -2.291
RESID 87 (L): CB 42.059 42.059 44.437 -2.378
RESID 87 (L): H 8.789 8.789 8.652 0.137
RESID 88 (L): N 125.020 125.020 129.334 -4.314
RESID 88 (L): HA 4.434 4.434 4.408 0.026
RESID 88 (L): CA 54.331 54.331 55.089 -0.758
RESID 88 (L): CB 42.648 42.648 40.102 2.546
RESID 88 (L): H 8.227 8.227 8.535 -0.308
RESID 89 (E): N 136.369 136.369 121.746 14.623
RESID 89 (E): HA 3.881 3.881 4.066 -0.185
RESID 89 (E): H 9.343 9.343 8.647 0.696
RESID 90 (D): N 120.709 120.709 121.179 -0.470
RESID 90 (D): HA 4.175 4.175 4.756 -0.581
RESID 90 (D): H 9.022 9.022 8.460 0.562
RESID 91 (G): N 105.049 105.049 108.626 -3.577
RESID 91 (G): CA 46.263 46.263 44.855 1.407
RESID 91 (G): H 7.858 7.858 8.289 -0.431
RESID 92 (I): N 122.127 122.127 120.890 1.237
RESID 92 (I): HA 3.888 3.888 3.753 0.135
RESID 92 (I): CA 61.900 61.900 62.917 -1.017
RESID 92 (I): CB 37.243 37.243 37.384 -0.141
RESID 92 (I): H 8.076 8.076 8.877 -0.801
RESID 93 (D): N 127.038 127.038 119.511 7.527
RESID 93 (D): HA 4.443 4.443 4.666 -0.223
RESID 93 (D): CA 57.357 57.357 54.414 2.943
RESID 93 (D): CB 38.194 38.194 41.453 -3.259
RESID 93 (D): H 9.089 9.089 8.319 0.770
RESID 94 (G): N 111.411 111.411 107.129 4.282
RESID 94 (G): CA 44.750 44.750 45.640 -0.890
RESID 94 (G): H 8.046 8.046 7.842 0.204
RESID 95 (W): N 127.574 127.574 122.854 4.720
RESID 95 (W): HA 3.798 3.798 4.235 -0.437
RESID 95 (W): CA 60.852 60.852 59.893 0.959
RESID 95 (W): CB 28.663 28.663 29.527 -0.864
RESID 95 (W): H 7.918 7.918 8.080 -0.162
RESID 96 (K): N 117.374 117.374 119.021 -1.647
RESID 96 (K): HA 4.079 4.079 3.741 0.338
RESID 96 (K): CA 59.091 59.091 59.325 -0.234
RESID 96 (K): CB 31.623 31.623 31.821 -0.198
RESID 96 (K): H 8.625 8.625 8.493 0.132
RESID 97 (K): N 123.490 123.490 118.748 4.742
RESID 97 (K): HA 4.021 4.021 4.024 -0.003
RESID 97 (K): CA 58.787 58.787 58.726 0.061
RESID 97 (K): CB 31.542 31.542 32.109 -0.567
RESID 97 (K): H 8.233 8.233 8.241 -0.008
RESID 98 (A): N 120.321 120.321 118.458 1.863
RESID 98 (A): HA 4.246 4.246 4.385 -0.139
RESID 98 (A): CA 51.305 51.305 51.077 0.228
RESID 98 (A): CB 17.744 17.744 18.583 -0.839
RESID 98 (A): H 7.480 7.480 7.476 0.004
RESID 99 (G): N 106.984 106.984 108.322 -1.338
RESID 99 (G): CA 44.246 44.246 46.092 -1.846
RESID 99 (G): H 7.866 7.866 8.157 -0.291
RESID 100 (L): N 122.993 122.993 121.344 1.649
RESID 100 (L): HA 4.277 4.277 4.318 -0.041
RESID 100 (L): CA 52.314 52.314 51.068 1.246
RESID 100 (L): CB 36.704 36.704 41.801 -5.098
RESID 100 (L): H 6.943 6.943 6.983 -0.040
RESID 101 (P): HA 4.547 4.547 4.519 0.028
RESID 101 (P): CB 32.097 32.097 31.963 0.134
RESID 102 (V): N 111.514 111.514 120.112 -8.598
RESID 102 (V): HA 4.455 4.455 4.371 0.084
RESID 102 (V): CA 58.869 58.869 61.358 -2.489
RESID 102 (V): CB 35.351 35.351 32.570 2.781
RESID 102 (V): H 7.964 7.964 8.168 -0.204
RESID 103 (A): N 126.676 126.676 124.012 2.664
RESID 103 (A): HA 4.528 4.528 4.304 0.224
RESID 103 (A): CA 49.793 49.793 52.040 -2.247
RESID 103 (A): CB 18.589 18.589 17.295 1.294
RESID 103 (A): H 8.933 8.933 8.479 0.454
RESID 104 (V): N 120.800 120.800 120.511 0.289
RESID 104 (V): HA 4.520 4.520 4.517 0.003
RESID 104 (V): CA 59.374 59.374 61.288 -1.914
RESID 104 (V): CB 33.884 33.884 33.949 -0.065
RESID 104 (V): H 8.195 8.195 7.939 0.256
RESID 105 (N): N 123.826 123.826 125.369 -1.543
RESID 105 (N): HA 4.731 4.731 4.423 0.308
RESID 105 (N): CA 53.200 53.200 54.283 -1.083
RESID 105 (N): CB 37.959 37.959 38.561 -0.602
RESID 105 (N): H 8.119 8.119 8.629 -0.510
RESID 106 (K): N 123.804 123.804 123.227 0.577
RESID 106 (K): H 8.340 8.340 8.498 -0.158
RESID 107 (S): H 8.126 8.126 8.459 -0.333
N HA C CA CB H
RESID 3 (T): 9.287 0.447 ----- -1.406 0.041 0.185
RESID 4 (T): 4.755 0.434 ----- 0.889 -0.771 0.129
RESID 5 (I): -5.356 0.341 ----- -1.381 0.790 0.474
RESID 6 (S): 4.379 -0.628 ----- ----- ----- 0.777
RESID 7 (P): ----- -0.617 ----- 2.686 -1.470 -----
RESID 8 (H): -1.362 -0.185 ----- 0.722 -0.122 -0.730
RESID 9 (D): 1.159 -0.134 ----- -0.840 -2.770 -0.538
RESID 10 (A): 1.553 -0.225 ----- -1.173 -0.631 1.163
RESID 11 (Q): 1.485 -0.110 ----- 0.271 -0.706 -0.606
RESID 12 (E): 0.224 -0.119 ----- -0.118 -1.573 -0.405
RESID 13 (L): 0.638 -0.047 ----- -1.192 -0.163 -0.441
RESID 14 (I): 4.249 0.038 ----- -1.444 0.059 0.210
RESID 15 (A): 6.655 -0.064 ----- 1.551 -1.669 -0.178
RESID 16 (R): -1.201 -0.160 ----- -0.969 -2.483 -1.189
RESID 17 (G): 2.224 ----- ----- -0.593 ----- -0.520
RESID 18 (A): -1.686 0.154 ----- -0.655 -0.012 0.198
RESID 19 (K): -7.475 -0.246 ----- -2.111 0.314 -0.617
RESID 20 (L): -0.067 0.031 ----- -2.015 -0.637 0.738
RESID 21 (I): 2.646 0.208 ----- 0.931 -0.393 0.066
RESID 22 (D): 4.612 -1.043 ----- -1.841 1.178 -0.073
RESID 23 (I): -4.245 0.617 ----- 0.195 0.690 0.462
RESID 24 (R): 3.524 -0.251 ----- 0.183 -1.726 0.776
RESID 25 (D): -4.698 -0.194 ----- 0.188 -1.248 -0.010
RESID 26 (A): 1.060 -0.504 ----- 0.633 -2.288 0.275
RESID 27 (D): -4.289 0.080 ----- -1.898 -0.959 -0.152
RESID 28 (E): 2.208 0.072 ----- -0.890 -0.834 -1.161
RESID 29 (Y): 0.710 -0.260 ----- 0.231 0.773 -0.606
RESID 30 (L): -0.117 0.204 ----- -1.385 0.014 0.248
RESID 31 (R): 0.475 -0.023 ----- -0.364 -0.385 -0.727
RESID 32 (E): 2.237 0.313 ----- -0.801 0.047 -0.273
RESID 33 (H): 1.982 -0.248 ----- -1.570 -2.635 -0.087
RESID 34 (I): 11.911 -0.024 ----- -0.136 -3.420 2.310
RESID 35 (P): ----- 0.349 ----- ----- ----- -----
RESID 36 (E): -4.578 0.304 ----- 0.785 -1.264 0.396
RESID 37 (A): -2.443 -0.421 ----- 0.902 -1.518 0.026
RESID 38 (D): 3.201 0.070 ----- -0.935 1.822 0.263
RESID 39 (L): 5.057 0.403 ----- -1.579 -1.018 0.553
RESID 40 (A): 5.964 -0.087 ----- -2.599 -1.684 0.062
RESID 41 (P): ----- -0.522 ----- -1.058 -0.751 -----
RESID 42 (L): -0.426 -0.002 ----- -0.299 -0.570 -0.412
RESID 43 (S): -2.523 0.085 ----- -1.582 -1.429 0.150
RESID 44 (V): 4.806 -0.145 ----- -0.659 -0.324 -1.246
RESID 45 (L): -0.299 -0.072 ----- -1.571 -0.474 -0.005
RESID 46 (E): 1.088 -0.311 ----- 0.074 -0.096 -0.113
RESID 47 (Q): 0.469 0.026 ----- -0.772 -0.388 -0.586
RESID 48 (S): 0.084 -0.072 ----- 0.138 -1.558 -0.055
RESID 49 (G): 3.186 ----- ----- -0.540 ----- 0.462
RESID 50 (L): -2.906 -0.082 ----- -2.514 0.626 0.011
RESID 51 (P): ----- -0.244 ----- ----- -1.005 -----
RESID 52 (A): 3.858 -0.174 ----- 0.241 -1.014 0.053
RESID 53 (K): -2.851 0.063 ----- -1.778 0.025 -0.215
RESID 54 (L): -0.184 -0.317 ----- 0.037 1.786 -0.221
RESID 55 (R): -0.247 -0.525 ----- 2.126 -1.900 -1.018
RESID 56 (H): 1.945 0.294 ----- -2.954 1.663 -0.879
RESID 57 (E): 0.649 0.182 ----- -0.181 -0.816 -0.348
RESID 58 (Q): 4.111 0.684 ----- -0.141 0.266 0.794
RESID 59 (I): 5.325 -0.626 ----- -0.634 -0.527 -0.205
RESID 60 (I): 7.585 0.368 ----- -3.165 -3.736 -0.053
RESID 61 (F): 2.271 0.254 ----- 0.765 -0.609 -0.367
RESID 62 (H): 2.062 1.039 ----- -2.915 3.768 0.850
RESID 63 (C): 5.685 0.890 ----- -1.251 -1.762 -0.149
RESID 65 (A): -4.760 0.628 ----- -2.705 2.816 0.248
RESID 66 (G): 5.331 ----- ----- 0.215 ----- 0.690
RESID 67 (K): 1.595 0.282 ----- 1.568 ----- 0.461
RESID 68 (R): 6.729 -0.201 ----- ----- ----- 1.244
RESID 69 (T): 5.770 -0.379 ----- -1.686 -1.625 2.287
RESID 70 (S): -1.176 -0.185 ----- 0.868 2.877 -0.927
RESID 71 (N): -2.225 -0.448 ----- -0.673 -0.690 -0.603
RESID 72 (N): -1.031 0.151 ----- -0.590 -0.288 -0.820
RESID 73 (A): 3.415 -0.424 ----- 2.392 -0.636 0.028
RESID 74 (D): -2.393 -0.329 ----- -0.746 -2.215 0.275
RESID 75 (K): 2.513 -0.198 ----- -0.485 -0.495 -0.494
RESID 76 (L): -0.362 -0.461 ----- -0.896 -2.253 0.031
RESID 77 (A): -1.110 0.305 ----- -0.836 -0.434 0.295
RESID 78 (A): -2.244 0.170 ----- -0.567 -0.503 -0.289
RESID 79 (I): 0.089 0.083 ----- -0.777 0.088 0.570
RESID 80 (A): -1.877 0.219 ----- -1.873 0.865 0.123
RESID 81 (A): 1.878 0.100 ----- 0.141 -1.026 -1.059
RESID 83 (A): 5.556 0.113 ----- -0.473 -0.337 1.245
RESID 84 (E): 1.800 0.094 ----- -0.351 1.092 -0.332
RESID 85 (I): -1.444 0.696 ----- -0.606 -0.941 0.504
RESID 86 (F): 4.376 0.028 ----- -2.496 -0.793 0.685
RESID 87 (L): -0.854 0.452 ----- -2.291 -2.378 0.137
RESID 88 (L): -4.314 0.026 ----- -0.758 2.546 -0.308
RESID 89 (E): 14.623 -0.185 ----- ----- ----- 0.696
RESID 90 (D): -0.470 -0.581 ----- ----- ----- 0.562
RESID 91 (G): -3.577 ----- ----- 1.407 ----- -0.431
RESID 92 (I): 1.237 0.135 ----- -1.017 -0.141 -0.801
RESID 93 (D): 7.527 -0.223 ----- 2.943 -3.259 0.770
RESID 94 (G): 4.282 ----- ----- -0.890 ----- 0.204
RESID 95 (W): 4.720 -0.437 ----- 0.959 -0.864 -0.162
RESID 96 (K): -1.647 0.338 ----- -0.234 -0.198 0.132
RESID 97 (K): 4.742 -0.003 ----- 0.061 -0.567 -0.008
RESID 98 (A): 1.863 -0.139 ----- 0.228 -0.839 0.004
RESID 99 (G): -1.338 ----- ----- -1.846 ----- -0.291
RESID 100 (L): 1.649 -0.041 ----- 1.246 -5.098 -0.040
RESID 101 (P): ----- 0.028 ----- ----- 0.134 -----
RESID 102 (V): -8.598 0.084 ----- -2.489 2.781 -0.204
RESID 103 (A): 2.664 0.224 ----- -2.247 1.294 0.454
RESID 104 (V): 0.289 0.003 ----- -1.914 -0.065 0.256
RESID 105 (N): -1.543 0.308 ----- -1.083 -0.602 -0.510
RESID 106 (K): 0.577 ----- ----- ----- ----- -0.158
RESID 107 (S): ----- ----- ----- ----- ----- -0.333
DATA CS_STAT_INFO N RMS: 3.994 ppm Count: 98 Average Difference: -1.235 +/- 3.818 ppm
DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 108 Average Difference: -0.015 +/- 0.352 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: 1.408 ppm Count: 95 Average Difference: 0.604 +/- 1.279 ppm
DATA CS_STAT_INFO CB RMS: 1.542 ppm Count: 90 Average Difference: 0.519 +/- 1.461 ppm
DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 99 Average Difference: -0.006 +/- 0.635 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 2 (L): N 120.763 120.763 122.026 -1.263
RESID 2 (L): HA 4.481 4.481 3.974 0.507
RESID 2 (L): CA 53.827 53.827 57.286 -3.459
RESID 2 (L): CB 42.229 42.229 41.328 0.901
RESID 2 (L): H 7.874 7.874 8.238 -0.364
RESID 3 (T): N 118.330 118.330 110.006 8.324
RESID 3 (T): HA 4.469 4.469 4.194 0.275
RESID 3 (T): CA 61.391 61.391 63.806 -2.415
RESID 3 (T): CB 69.496 69.496 69.299 0.197
RESID 3 (T): H 7.905 7.905 7.986 -0.081
RESID 4 (T): N 122.024 122.024 113.997 8.027
RESID 4 (T): HA 5.246 5.246 5.205 0.041
RESID 4 (T): CA 61.595 61.595 60.375 1.220
RESID 4 (T): CB 69.027 69.027 70.788 -1.761
RESID 4 (T): H 8.504 8.504 8.317 0.187
RESID 5 (I): N 122.667 122.667 124.745 -2.078
RESID 5 (I): HA 4.973 4.973 4.570 0.403
RESID 5 (I): CA 57.971 57.971 58.861 -0.889
RESID 5 (I): CB 41.724 41.724 41.107 0.617
RESID 5 (I): H 8.903 8.903 8.026 0.877
RESID 6 (S): N 123.156 123.156 120.525 2.631
RESID 6 (S): HA 4.785 4.785 4.904 -0.119
RESID 6 (S): H 9.139 9.139 8.546 0.593
RESID 7 (P): HA 4.005 4.005 4.800 -0.795
RESID 7 (P): CA 65.510 65.510 63.047 2.463
RESID 7 (P): CB 30.924 30.924 32.502 -1.578
RESID 8 (H): N 114.319 114.319 115.534 -1.215
RESID 8 (H): HA 3.989 3.989 4.127 -0.138
RESID 8 (H): CA 60.050 60.050 60.013 0.037
RESID 8 (H): CB 28.613 28.613 28.948 -0.335
RESID 8 (H): H 8.081 8.081 8.828 -0.747
RESID 9 (D): N 121.300 121.300 120.047 1.253
RESID 9 (D): HA 4.358 4.358 4.349 0.009
RESID 9 (D): CA 56.455 56.455 57.632 -1.177
RESID 9 (D): CB 38.699 38.699 40.990 -2.291
RESID 9 (D): H 7.620 7.620 8.694 -1.074
RESID 10 (A): N 123.991 123.991 121.520 2.471
RESID 10 (A): HA 3.770 3.770 3.984 -0.214
RESID 10 (A): CA 54.331 54.331 55.181 -0.850
RESID 10 (A): CB 17.549 17.549 18.081 -0.532
RESID 10 (A): H 8.808 8.808 7.619 1.189
RESID 11 (Q): N 118.128 118.128 116.850 1.278
RESID 11 (Q): HA 3.991 3.991 4.043 -0.052
RESID 11 (Q): CA 59.521 59.521 58.708 0.813
RESID 11 (Q): CB 27.605 27.605 28.227 -0.622
RESID 11 (Q): H 8.332 8.332 8.602 -0.270
RESID 12 (E): N 119.307 119.307 118.981 0.326
RESID 12 (E): HA 4.023 4.023 4.170 -0.147
RESID 12 (E): CA 58.476 58.476 58.462 0.015
RESID 12 (E): CB 28.532 28.532 30.281 -1.749
RESID 12 (E): H 7.191 7.191 7.496 -0.305
RESID 13 (L): N 120.678 120.678 120.240 0.438
RESID 13 (L): HA 3.880 3.880 3.908 -0.028
RESID 13 (L): CA 56.852 56.852 58.193 -1.341
RESID 13 (L): CB 40.920 40.920 40.958 -0.038
RESID 13 (L): H 7.554 7.554 7.785 -0.231
RESID 14 (I): N 123.021 123.021 117.962 5.059
RESID 14 (I): HA 3.892 3.892 4.002 -0.110
RESID 14 (I): CA 63.912 63.912 64.630 -0.718
RESID 14 (I): CB 38.115 38.115 38.120 -0.005
RESID 14 (I): H 8.710 8.710 8.410 0.300
RESID 15 (A): N 124.504 124.504 117.997 6.507
RESID 15 (A): HA 4.164 4.164 4.169 -0.005
RESID 15 (A): CA 54.257 54.257 53.052 1.205
RESID 15 (A): CB 17.040 17.040 18.755 -1.715
RESID 15 (A): H 7.758 7.758 7.937 -0.179
RESID 16 (R): N 115.990 115.990 117.064 -1.074
RESID 16 (R): HA 4.385 4.385 4.550 -0.165
RESID 16 (R): CA 55.416 55.416 56.578 -1.163
RESID 16 (R): CB 29.771 29.771 32.292 -2.521
RESID 16 (R): H 7.252 7.252 8.411 -1.159
RESID 17 (G): N 107.981 107.981 105.430 2.551
RESID 17 (G): CA 44.761 44.761 45.401 -0.640
RESID 17 (G): H 7.749 7.749 8.252 -0.503
RESID 18 (A): N 123.914 123.914 126.617 -2.703
RESID 18 (A): HA 4.223 4.223 4.519 -0.296
RESID 18 (A): CA 52.270 52.270 52.870 -0.600
RESID 18 (A): CB 18.643 18.643 18.991 -0.348
RESID 18 (A): H 7.940 7.940 7.628 0.312
RESID 19 (K): N 119.436 119.436 125.708 -6.272
RESID 19 (K): HA 4.301 4.301 4.615 -0.314
RESID 19 (K): CA 52.818 52.818 54.776 -1.958
RESID 19 (K): CB 32.856 32.856 34.343 -1.487
RESID 19 (K): H 7.544 7.544 8.122 -0.578
RESID 20 (L): N 127.401 127.401 126.336 1.065
RESID 20 (L): HA 5.100 5.100 5.312 -0.212
RESID 20 (L): CA 52.314 52.314 53.646 -1.332
RESID 20 (L): CB 43.235 43.235 44.565 -1.330
RESID 20 (L): H 8.727 8.727 8.274 0.453
RESID 21 (I): N 128.186 128.186 124.275 3.911
RESID 21 (I): HA 4.549 4.549 4.306 0.243
RESID 21 (I): CA 59.589 59.589 58.782 0.807
RESID 21 (I): CB 38.559 38.559 39.297 -0.738
RESID 21 (I): H 9.356 9.356 9.247 0.109
RESID 22 (D): N 129.968 129.968 125.640 4.328
RESID 22 (D): HA 3.809 3.809 4.553 -0.744
RESID 22 (D): CA 51.435 51.435 53.272 -1.837
RESID 22 (D): CB 42.103 42.103 39.718 2.385
RESID 22 (D): H 8.589 8.589 8.843 -0.254
RESID 23 (I): N 116.266 116.266 119.124 -2.858
RESID 23 (I): HA 5.229 5.229 4.221 1.008
RESID 23 (I): CA 59.374 59.374 60.385 -1.010
RESID 23 (I): CB 37.327 37.327 35.793 1.534
RESID 23 (I): H 7.842 7.842 7.883 -0.041
RESID 24 (R): N 125.001 125.001 120.849 4.152
RESID 24 (R): HA 4.169 4.169 4.543 -0.374
RESID 24 (R): CA 55.943 55.943 55.562 0.381
RESID 24 (R): CB 30.135 30.135 31.633 -1.498
RESID 24 (R): H 8.195 8.195 7.920 0.275
RESID 25 (D): N 112.839 112.839 117.088 -4.249
RESID 25 (D): HA 4.537 4.537 4.810 -0.273
RESID 25 (D): CA 53.870 53.870 53.346 0.524
RESID 25 (D): CB 41.327 41.327 42.662 -1.335
RESID 25 (D): H 7.625 7.625 7.977 -0.352
RESID 26 (A): N 122.145 122.145 122.096 0.049
RESID 26 (A): HA 3.931 3.931 4.462 -0.531
RESID 26 (A): CA 54.931 54.931 53.972 0.959
RESID 26 (A): CB 17.520 17.520 19.636 -2.116
RESID 26 (A): H 8.730 8.730 8.436 0.294
RESID 27 (D): N 115.380 115.380 119.067 -3.687
RESID 27 (D): HA 4.299 4.299 4.342 -0.043
RESID 27 (D): CA 56.451 56.451 57.921 -1.470
RESID 27 (D): CB 39.174 39.174 40.143 -0.969
RESID 27 (D): H 8.686 8.686 8.716 -0.030
RESID 28 (E): N 120.081 120.081 118.254 1.827
RESID 28 (E): HA 4.086 4.086 4.140 -0.054
RESID 28 (E): CA 58.326 58.326 58.717 -0.391
RESID 28 (E): CB 28.689 28.689 28.867 -0.178
RESID 28 (E): H 7.397 7.397 8.628 -1.231
RESID 29 (Y): N 121.205 121.205 120.104 1.101
RESID 29 (Y): HA 4.083 4.083 4.390 -0.307
RESID 29 (Y): CA 60.378 60.378 59.938 0.440
RESID 29 (Y): CB 38.699 38.699 38.249 0.450
RESID 29 (Y): H 7.488 7.488 7.750 -0.262
RESID 30 (L): N 118.828 118.828 119.504 -0.676
RESID 30 (L): HA 3.909 3.909 4.091 -0.182
RESID 30 (L): CA 56.348 56.348 57.744 -1.396
RESID 30 (L): CB 41.240 41.240 41.263 -0.023
RESID 30 (L): H 8.200 8.200 7.661 0.539
RESID 31 (R): N 118.220 118.220 118.102 0.118
RESID 31 (R): HA 4.101 4.101 4.277 -0.175
RESID 31 (R): CA 58.365 58.365 58.252 0.113
RESID 31 (R): CB 30.196 30.196 30.787 -0.591
RESID 31 (R): H 7.108 7.108 7.983 -0.875
RESID 32 (E): N 117.980 117.980 117.500 0.480
RESID 32 (E): HA 4.885 4.885 4.297 0.588
RESID 32 (E): CA 55.339 55.339 57.445 -2.106
RESID 32 (E): CB 31.698 31.698 30.424 1.274
RESID 32 (E): H 7.495 7.495 7.952 -0.457
RESID 33 (H): N 118.257 118.257 118.404 -0.147
RESID 33 (H): HA 4.552 4.552 4.383 0.169
RESID 33 (H): CA 53.766 53.766 56.356 -2.590
RESID 33 (H): CB 29.940 29.940 32.778 -2.838
RESID 33 (H): H 8.274 8.274 8.536 -0.262
RESID 34 (I): N 127.809 127.809 116.642 11.167
RESID 34 (I): HA 3.946 3.946 3.663 0.283
RESID 34 (I): CA 59.682 59.682 61.194 -1.512
RESID 34 (I): CB 37.959 37.959 38.376 -0.417
RESID 34 (I): H 9.984 9.984 7.728 2.256
RESID 35 (P): HA 4.196 4.196 3.905 0.291
RESID 36 (E): N 114.414 114.414 119.875 -5.461
RESID 36 (E): HA 4.087 4.087 3.916 0.171
RESID 36 (E): CA 57.861 57.861 57.381 0.480
RESID 36 (E): CB 28.091 28.091 29.028 -0.937
RESID 36 (E): H 8.557 8.557 8.087 0.470
RESID 37 (A): N 122.882 122.882 124.045 -1.163
RESID 37 (A): HA 4.467 4.467 4.872 -0.405
RESID 37 (A): CA 51.978 51.978 50.475 1.502
RESID 37 (A): CB 20.438 20.438 22.149 -1.711
RESID 37 (A): H 8.098 8.098 8.032 0.066
RESID 38 (D): N 124.471 124.471 120.917 3.554
RESID 38 (D): HA 4.843 4.843 4.850 -0.007
RESID 38 (D): CA 52.614 52.614 53.521 -0.907
RESID 38 (D): CB 44.402 44.402 43.358 1.044
RESID 38 (D): H 8.988 8.988 8.574 0.414
RESID 39 (L): N 123.936 123.936 120.310 3.626
RESID 39 (L): HA 4.328 4.328 4.076 0.252
RESID 39 (L): CA 53.846 53.846 55.224 -1.378
RESID 39 (L): CB 41.220 41.220 41.362 -0.142
RESID 39 (L): H 8.115 8.115 7.947 0.169
RESID 40 (A): N 131.297 131.297 128.142 3.155
RESID 40 (A): HA 4.407 4.407 4.620 -0.213
RESID 40 (A): CA 48.784 48.784 50.366 -1.582
RESID 40 (A): CB 17.979 17.979 20.243 -2.264
RESID 40 (A): H 8.655 8.655 8.002 0.653
RESID 41 (P): HA 4.104 4.104 4.661 -0.557
RESID 41 (P): CA 61.391 61.391 61.827 -0.436
RESID 41 (P): CB 32.097 32.097 32.755 -0.658
RESID 42 (L): N 125.573 125.573 124.131 1.442
RESID 42 (L): HA 3.871 3.871 3.902 -0.031
RESID 42 (L): CA 57.861 57.861 58.813 -0.952
RESID 42 (L): CB 40.826 40.826 41.583 -0.757
RESID 42 (L): H 8.292 8.292 8.820 -0.528
RESID 43 (S): N 110.669 110.669 113.203 -2.534
RESID 43 (S): HA 4.144 4.144 4.117 0.027
RESID 43 (S): CA 60.497 60.497 61.534 -1.037
RESID 43 (S): CB 61.416 61.416 62.684 -1.268
RESID 43 (S): H 8.434 8.434 8.527 -0.093
RESID 44 (V): N 123.933 123.933 120.705 3.228
RESID 44 (V): HA 3.824 3.824 3.883 -0.059
RESID 44 (V): CA 64.924 64.924 65.132 -0.208
RESID 44 (V): CB 31.135 31.135 31.501 -0.366
RESID 44 (V): H 7.156 7.156 8.525 -1.369
RESID 45 (L): N 121.150 121.150 121.388 -0.238
RESID 45 (L): HA 3.823 3.823 4.001 -0.178
RESID 45 (L): CA 56.852 56.852 58.702 -1.850
RESID 45 (L): CB 40.798 40.798 40.935 -0.137
RESID 45 (L): H 7.979 7.979 7.889 0.090
RESID 46 (E): N 116.256 116.256 118.035 -1.779
RESID 46 (E): HA 3.808 3.808 4.123 -0.315
RESID 46 (E): CA 58.365 58.365 58.851 -0.486
RESID 46 (E): CB 29.624 29.624 29.708 -0.084
RESID 46 (E): H 8.492 8.492 8.769 -0.277
RESID 47 (Q): N 117.261 117.261 116.947 0.314
RESID 47 (Q): HA 4.279 4.279 4.212 0.067
RESID 47 (Q): CA 56.852 56.852 57.845 -0.993
RESID 47 (Q): CB 29.119 29.119 29.616 -0.497
RESID 47 (Q): H 7.407 7.407 7.609 -0.202
RESID 48 (S): N 111.726 111.726 111.415 0.311
RESID 48 (S): HA 4.554 4.554 4.742 -0.188
RESID 48 (S): CA 57.956 57.956 58.710 -0.754
RESID 48 (S): CB 63.912 63.912 65.923 -2.011
RESID 48 (S): H 8.561 8.561 8.755 -0.194
RESID 49 (G): N 111.545 111.545 108.737 2.808
RESID 49 (G): CA 43.894 43.894 44.456 -0.562
RESID 49 (G): H 7.836 7.836 7.705 0.131
RESID 50 (L): N 121.541 121.541 123.272 -1.731
RESID 50 (L): HA 4.239 4.239 4.358 -0.119
RESID 50 (L): CA 51.985 51.985 54.301 -2.316
RESID 50 (L): CB 42.674 42.674 42.759 -0.085
RESID 50 (L): H 8.546 8.546 8.411 0.135
RESID 51 (P): HA 4.342 4.342 4.571 -0.229
RESID 51 (P): CB 31.639 31.639 32.540 -0.901
RESID 52 (A): N 127.008 127.008 129.197 -2.189
RESID 52 (A): HA 3.849 3.849 3.917 -0.068
RESID 52 (A): CA 54.883 54.883 55.373 -0.490
RESID 52 (A): CB 17.715 17.715 18.451 -0.736
RESID 52 (A): H 8.538 8.538 8.642 -0.104
RESID 53 (K): N 114.535 114.535 116.978 -2.443
RESID 53 (K): HA 4.139 4.139 4.093 0.046
RESID 53 (K): CA 56.852 56.852 58.678 -1.826
RESID 53 (K): CB 31.386 31.386 31.548 -0.162
RESID 53 (K): H 8.326 8.326 8.498 -0.172
RESID 54 (L): N 118.515 118.515 120.389 -1.874
RESID 54 (L): HA 4.297 4.297 4.503 -0.206
RESID 54 (L): CA 53.485 53.485 53.818 -0.333
RESID 54 (L): CB 40.857 40.857 39.091 1.766
RESID 54 (L): H 7.745 7.745 7.551 0.194
RESID 55 (R): N 117.612 117.612 117.404 0.208
RESID 55 (R): HA 3.979 3.979 4.413 -0.434
RESID 55 (R): CA 56.949 56.949 54.247 2.702
RESID 55 (R): CB 28.613 28.613 30.456 -1.843
RESID 55 (R): H 6.938 6.938 8.092 -1.154
RESID 56 (H): N 123.269 123.269 122.120 1.149
RESID 56 (H): HA 4.614 4.614 4.276 0.338
RESID 56 (H): CA 54.879 54.879 57.858 -2.979
RESID 56 (H): CB 32.648 32.648 30.695 1.952
RESID 56 (H): H 7.237 7.237 8.034 -0.797
RESID 57 (E): N 120.895 120.895 120.403 0.492
RESID 57 (E): HA 4.036 4.036 3.838 0.198
RESID 57 (E): CA 58.871 58.871 59.879 -1.008
RESID 57 (E): CB 29.158 29.158 29.825 -0.667
RESID 57 (E): H 7.625 7.625 7.923 -0.298
RESID 58 (Q): N 118.664 118.664 115.354 3.310
RESID 58 (Q): HA 5.425 5.425 5.074 0.351
RESID 58 (Q): CA 54.910 54.910 55.479 -0.569
RESID 58 (Q): CB 32.285 32.285 31.774 0.511
RESID 58 (Q): H 8.336 8.336 7.686 0.650
RESID 59 (I): N 123.505 123.505 119.363 4.142
RESID 59 (I): HA 4.523 4.523 5.430 -0.907
RESID 59 (I): CA 58.869 58.869 59.034 -0.165
RESID 59 (I): CB 42.332 42.332 42.735 -0.403
RESID 59 (I): H 8.687 8.687 9.368 -0.681
RESID 60 (I): N 126.464 126.464 118.805 7.659
RESID 60 (I): HA 4.996 4.996 4.952 0.044
RESID 60 (I): CA 57.357 57.357 59.855 -2.498
RESID 60 (I): CB 39.140 39.140 42.657 -3.517
RESID 60 (I): H 9.005 9.005 9.082 -0.077
RESID 61 (F): N 124.441 124.441 121.463 2.978
RESID 61 (F): HA 5.792 5.792 5.405 0.387
RESID 61 (F): CA 56.178 56.178 55.863 0.315
RESID 61 (F): CB 42.879 42.879 43.452 -0.573
RESID 61 (F): H 8.933 8.933 8.954 -0.021
RESID 62 (H): N 117.494 117.494 115.557 1.937
RESID 62 (H): HA 5.930 5.930 4.872 1.058
RESID 62 (H): CA 53.322 53.322 56.267 -2.945
RESID 62 (H): CB 35.673 35.673 32.849 2.824
RESID 62 (H): H 9.191 9.191 8.141 1.050
RESID 63 (C): N 120.220 120.220 123.751 -3.531
RESID 63 (C): HA 5.032 5.032 4.214 0.818
RESID 63 (C): CA 56.131 56.131 57.043 -0.912
RESID 63 (C): CB 28.109 28.109 28.492 -0.383
RESID 63 (C): H 8.131 8.131 9.028 -0.897
RESID 65 (A): N 119.272 119.272 116.320 2.952
RESID 65 (A): HA 5.088 5.088 4.530 0.558
RESID 65 (A): CA 49.793 49.793 51.747 -1.954
RESID 65 (A): CB 19.775 19.775 20.396 -0.621
RESID 65 (A): H 8.972 8.972 7.698 1.274
RESID 66 (G): N 113.296 113.296 109.586 3.710
RESID 66 (G): CA 44.934 44.934 44.212 0.722
RESID 66 (G): H 8.737 8.737 8.888 -0.151
RESID 67 (K): N 121.300 121.300 119.576 1.724
RESID 67 (K): HA 4.208 4.208 4.049 0.159
RESID 67 (K): CA 58.400 58.400 58.073 0.327
RESID 67 (K): H 8.169 8.169 8.643 -0.474
RESID 68 (R): N 126.092 126.092 113.671 12.421
RESID 68 (R): HA 4.200 4.200 4.529 -0.329
RESID 68 (R): H 9.067 9.067 8.091 0.976
RESID 69 (T): N 117.153 117.153 117.864 -0.711
RESID 69 (T): HA 3.576 3.576 4.057 -0.481
RESID 69 (T): CA 65.397 65.397 66.035 -0.638
RESID 69 (T): CB 66.938 66.938 68.366 -1.428
RESID 69 (T): H 10.147 10.147 8.646 1.501
RESID 70 (S): N 113.686 113.686 115.210 -1.524
RESID 70 (S): HA 4.126 4.126 4.358 -0.232
RESID 70 (S): CA 61.391 61.391 60.155 1.236
RESID 70 (S): CB 65.425 65.425 62.098 3.327
RESID 70 (S): H 7.347 7.347 8.250 -0.903
RESID 71 (N): N 118.257 118.257 120.948 -2.691
RESID 71 (N): HA 4.191 4.191 4.549 -0.358
RESID 71 (N): CA 54.596 54.596 55.289 -0.693
RESID 71 (N): CB 38.391 38.391 38.685 -0.294
RESID 71 (N): H 7.863 7.863 8.760 -0.897
RESID 72 (N): N 115.529 115.529 116.106 -0.577
RESID 72 (N): HA 5.126 5.126 4.836 0.290
RESID 72 (N): CA 52.343 52.343 52.996 -0.653
RESID 72 (N): CB 39.165 39.165 39.673 -0.508
RESID 72 (N): H 7.252 7.252 7.765 -0.513
RESID 73 (A): N 125.388 125.388 123.808 1.580
RESID 73 (A): HA 3.706 3.706 3.975 -0.269
RESID 73 (A): CA 56.348 56.348 54.661 1.687
RESID 73 (A): CB 18.528 18.528 18.653 -0.125
RESID 73 (A): H 7.102 7.102 8.183 -1.081
RESID 74 (D): N 115.501 115.501 118.892 -3.391
RESID 74 (D): HA 4.218 4.218 4.252 -0.034
RESID 74 (D): CA 55.844 55.844 57.831 -1.987
RESID 74 (D): CB 38.699 38.699 40.451 -1.752
RESID 74 (D): H 8.365 8.365 8.462 -0.097
RESID 75 (K): N 122.469 122.469 119.692 2.777
RESID 75 (K): HA 4.028 4.028 4.068 -0.040
RESID 75 (K): CA 57.861 57.861 58.413 -0.552
RESID 75 (K): CB 31.660 31.660 32.044 -0.384
RESID 75 (K): H 7.570 7.570 7.849 -0.279
RESID 76 (L): N 119.196 119.196 118.844 0.352
RESID 76 (L): HA 3.540 3.540 4.017 -0.477
RESID 76 (L): CA 56.852 56.852 57.704 -0.852
RESID 76 (L): CB 39.239 39.239 41.370 -2.131
RESID 76 (L): H 8.069 8.069 7.571 0.498
RESID 77 (A): N 120.302 120.302 122.266 -1.964
RESID 77 (A): HA 3.973 3.973 3.789 0.184
RESID 77 (A): CA 53.792 53.792 54.880 -1.088
RESID 77 (A): CB 17.353 17.353 17.933 -0.580
RESID 77 (A): H 8.062 8.062 8.249 -0.187
RESID 78 (A): N 119.602 119.602 120.279 -0.677
RESID 78 (A): HA 4.138 4.138 4.122 0.016
RESID 78 (A): CA 54.049 54.049 54.358 -0.309
RESID 78 (A): CB 17.520 17.520 18.152 -0.632
RESID 78 (A): H 7.272 7.272 7.647 -0.375
RESID 79 (I): N 118.809 118.809 118.452 0.357
RESID 79 (I): HA 3.799 3.799 3.888 -0.089
RESID 79 (I): CA 63.614 63.614 63.230 0.384
RESID 79 (I): CB 38.422 38.422 38.670 -0.249
RESID 79 (I): H 8.170 8.170 7.408 0.762
RESID 80 (A): N 118.736 118.736 121.070 -2.334
RESID 80 (A): HA 4.443 4.443 4.196 0.247
RESID 80 (A): CA 50.801 50.801 53.398 -2.597
RESID 80 (A): CB 19.612 19.612 19.413 0.199
RESID 80 (A): H 7.853 7.853 7.965 -0.112
RESID 81 (A): N 124.485 124.485 122.173 2.312
RESID 81 (A): HA 4.443 4.443 4.330 0.113
RESID 81 (A): CA 51.305 51.305 51.238 0.067
RESID 81 (A): CB 16.511 16.511 17.828 -1.317
RESID 81 (A): H 7.190 7.190 8.283 -1.093
RESID 83 (A): N 128.367 128.367 122.754 5.613
RESID 83 (A): HA 4.130 4.130 3.996 0.134
RESID 83 (A): CA 52.314 52.314 52.922 -0.608
RESID 83 (A): CB 19.001 19.001 19.518 -0.517
RESID 83 (A): H 8.472 8.472 7.306 1.166
RESID 84 (E): N 122.108 122.108 121.290 0.818
RESID 84 (E): HA 4.224 4.224 4.285 -0.062
RESID 84 (E): CA 55.937 55.937 56.120 -0.183
RESID 84 (E): CB 30.213 30.213 29.907 0.306
RESID 84 (E): H 8.101 8.101 8.050 0.051
RESID 85 (I): N 122.808 122.808 123.950 -1.142
RESID 85 (I): HA 5.226 5.226 4.803 0.423
RESID 85 (I): CA 58.365 58.365 58.557 -0.192
RESID 85 (I): CB 39.707 39.707 41.028 -1.321
RESID 85 (I): H 7.839 7.839 8.027 -0.188
RESID 86 (F): N 122.937 122.937 119.481 3.456
RESID 86 (F): HA 5.393 5.393 5.092 0.301
RESID 86 (F): CA 54.509 54.509 56.917 -2.408
RESID 86 (F): CB 42.878 42.878 42.445 0.433
RESID 86 (F): H 8.986 8.986 7.985 1.001
RESID 87 (L): N 120.712 120.712 122.883 -2.171
RESID 87 (L): HA 5.302 5.302 4.678 0.624
RESID 87 (L): CA 51.810 51.810 53.850 -2.040
RESID 87 (L): CB 42.059 42.059 42.431 -0.372
RESID 87 (L): H 8.789 8.789 9.079 -0.290
RESID 88 (L): N 125.020 125.020 126.595 -1.575
RESID 88 (L): HA 4.434 4.434 4.102 0.332
RESID 88 (L): CA 54.331 54.331 56.051 -1.720
RESID 88 (L): CB 42.648 42.648 42.883 -0.235
RESID 88 (L): H 8.227 8.227 7.978 0.249
RESID 89 (E): N 136.369 136.369 122.054 14.315
RESID 89 (E): HA 3.881 3.881 3.962 -0.081
RESID 89 (E): H 9.343 9.343 8.389 0.954
RESID 90 (D): N 120.709 120.709 114.780 5.929
RESID 90 (D): HA 4.175 4.175 4.788 -0.613
RESID 90 (D): H 9.022 9.022 7.709 1.313
RESID 91 (G): N 105.049 105.049 112.595 -7.546
RESID 91 (G): CA 46.263 46.263 46.968 -0.705
RESID 91 (G): H 7.858 7.858 9.151 -1.293
RESID 92 (I): N 122.127 122.127 122.646 -0.519
RESID 92 (I): HA 3.888 3.888 3.660 0.228
RESID 92 (I): CA 61.900 61.900 65.278 -3.378
RESID 92 (I): CB 37.243 37.243 37.386 -0.143
RESID 92 (I): H 8.076 8.076 7.905 0.171
RESID 93 (D): N 127.038 127.038 121.479 5.559
RESID 93 (D): HA 4.443 4.443 4.470 -0.027
RESID 93 (D): CA 57.357 57.357 57.457 -0.100
RESID 93 (D): CB 38.194 38.194 40.801 -2.607
RESID 93 (D): H 9.089 9.089 8.228 0.861
RESID 94 (G): N 111.411 111.411 105.019 6.392
RESID 94 (G): CA 44.750 44.750 45.403 -0.653
RESID 94 (G): H 8.046 8.046 8.398 -0.352
RESID 95 (W): N 127.574 127.574 123.809 3.765
RESID 95 (W): HA 3.798 3.798 4.250 -0.452
RESID 95 (W): CA 60.852 60.852 59.949 0.903
RESID 95 (W): CB 28.663 28.663 29.730 -1.067
RESID 95 (W): H 7.918 7.918 7.569 0.349
RESID 96 (K): N 117.374 117.374 119.476 -2.102
RESID 96 (K): HA 4.079 4.079 3.945 0.134
RESID 96 (K): CA 59.091 59.091 58.588 0.503
RESID 96 (K): CB 31.623 31.623 32.352 -0.729
RESID 96 (K): H 8.625 8.625 8.395 0.230
RESID 97 (K): N 123.490 123.490 119.783 3.707
RESID 97 (K): HA 4.021 4.021 3.913 0.108
RESID 97 (K): CA 58.787 58.787 59.169 -0.382
RESID 97 (K): CB 31.542 31.542 32.273 -0.730
RESID 97 (K): H 8.233 8.233 7.539 0.694
RESID 98 (A): N 120.321 120.321 118.505 1.816
RESID 98 (A): HA 4.246 4.246 4.112 0.134
RESID 98 (A): CA 51.305 51.305 53.193 -1.888
RESID 98 (A): CB 17.744 17.744 19.409 -1.665
RESID 98 (A): H 7.480 7.480 7.590 -0.110
RESID 99 (G): N 106.984 106.984 104.869 2.115
RESID 99 (G): CA 44.246 44.246 44.578 -0.332
RESID 99 (G): H 7.866 7.866 7.607 0.259
RESID 100 (L): N 122.993 122.993 120.594 2.399
RESID 100 (L): HA 4.277 4.277 4.430 -0.153
RESID 100 (L): CA 52.314 52.314 50.640 1.674
RESID 100 (L): CB 36.704 36.704 42.483 -5.779
RESID 100 (L): H 6.943 6.943 7.121 -0.178
RESID 101 (P): HA 4.547 4.547 4.479 0.068
RESID 101 (P): CB 32.097 32.097 31.865 0.232
RESID 102 (V): N 111.514 111.514 116.126 -4.612
RESID 102 (V): HA 4.455 4.455 4.504 -0.049
RESID 102 (V): CA 58.869 58.869 60.530 -1.661
RESID 102 (V): CB 35.351 35.351 32.302 3.049
RESID 102 (V): H 7.964 7.964 8.074 -0.110
RESID 103 (A): N 126.676 126.676 124.960 1.716
RESID 103 (A): HA 4.528 4.528 4.346 0.182
RESID 103 (A): CA 49.793 49.793 51.627 -1.834
RESID 103 (A): CB 18.589 18.589 16.529 2.060
RESID 103 (A): H 8.933 8.933 8.639 0.294
RESID 104 (V): N 120.800 120.800 118.719 2.081
RESID 104 (V): HA 4.520 4.520 4.756 -0.236
RESID 104 (V): CA 59.374 59.374 59.534 -0.160
RESID 104 (V): CB 33.884 33.884 33.247 0.637
RESID 104 (V): H 8.195 8.195 7.748 0.447
RESID 105 (N): N 123.826 123.826 120.082 3.744
RESID 105 (N): HA 4.731 4.731 4.772 -0.041
RESID 105 (N): CA 53.200 53.200 52.657 0.543
RESID 105 (N): CB 37.959 37.959 38.282 -0.323
RESID 105 (N): H 8.119 8.119 8.420 -0.301
RESID 106 (K): N 123.804 123.804 119.626 4.178
RESID 106 (K): H 8.340 8.340 7.954 0.386
RESID 107 (S): H 8.126 8.126 8.081 0.045
N HA C CA CB H
RESID 3 (T): 8.324 0.275 ----- -2.415 0.197 -0.081
RESID 4 (T): 8.027 0.041 ----- 1.220 -1.761 0.187
RESID 5 (I): -2.078 0.403 ----- -0.889 0.617 0.877
RESID 6 (S): 2.631 -0.119 ----- ----- ----- 0.593
RESID 7 (P): ----- -0.795 ----- 2.463 -1.578 -----
RESID 8 (H): -1.215 -0.138 ----- 0.037 -0.335 -0.747
RESID 9 (D): 1.253 0.009 ----- -1.177 -2.291 -1.074
RESID 10 (A): 2.471 -0.214 ----- -0.850 -0.532 1.189
RESID 11 (Q): 1.278 -0.052 ----- 0.813 -0.622 -0.270
RESID 12 (E): 0.326 -0.147 ----- 0.015 -1.749 -0.305
RESID 13 (L): 0.438 -0.028 ----- -1.341 -0.038 -0.231
RESID 14 (I): 5.059 -0.110 ----- -0.718 -0.005 0.300
RESID 15 (A): 6.507 -0.005 ----- 1.205 -1.715 -0.179
RESID 16 (R): -1.074 -0.165 ----- -1.163 -2.521 -1.159
RESID 17 (G): 2.551 ----- ----- -0.640 ----- -0.503
RESID 18 (A): -2.703 -0.296 ----- -0.600 -0.348 0.312
RESID 19 (K): -6.272 -0.314 ----- -1.958 -1.487 -0.578
RESID 20 (L): 1.065 -0.212 ----- -1.332 -1.330 0.453
RESID 21 (I): 3.911 0.243 ----- 0.807 -0.738 0.109
RESID 22 (D): 4.328 -0.744 ----- -1.837 2.385 -0.254
RESID 23 (I): -2.858 1.008 ----- -1.010 1.534 -0.041
RESID 24 (R): 4.152 -0.374 ----- 0.381 -1.498 0.275
RESID 25 (D): -4.249 -0.273 ----- 0.524 -1.335 -0.352
RESID 26 (A): 0.049 -0.531 ----- 0.959 -2.116 0.294
RESID 27 (D): -3.687 -0.043 ----- -1.470 -0.969 -0.030
RESID 28 (E): 1.827 -0.054 ----- -0.391 -0.178 -1.231
RESID 29 (Y): 1.101 -0.307 ----- 0.440 0.450 -0.262
RESID 30 (L): -0.676 -0.182 ----- -1.396 -0.023 0.539
RESID 31 (R): 0.118 -0.175 ----- 0.113 -0.591 -0.875
RESID 32 (E): 0.480 0.588 ----- -2.106 1.274 -0.457
RESID 33 (H): -0.147 0.169 ----- -2.590 -2.838 -0.262
RESID 34 (I): 11.167 0.283 ----- -1.512 -0.417 2.256
RESID 35 (P): ----- 0.291 ----- ----- ----- -----
RESID 36 (E): -5.461 0.171 ----- 0.480 -0.937 0.470
RESID 37 (A): -1.163 -0.405 ----- 1.502 -1.711 0.066
RESID 38 (D): 3.554 -0.007 ----- -0.907 1.044 0.414
RESID 39 (L): 3.626 0.252 ----- -1.378 -0.142 0.169
RESID 40 (A): 3.155 -0.213 ----- -1.582 -2.264 0.653
RESID 41 (P): ----- -0.557 ----- -0.436 -0.658 -----
RESID 42 (L): 1.442 -0.031 ----- -0.952 -0.757 -0.528
RESID 43 (S): -2.534 0.027 ----- -1.037 -1.268 -0.093
RESID 44 (V): 3.228 -0.059 ----- -0.208 -0.366 -1.369
RESID 45 (L): -0.238 -0.178 ----- -1.850 -0.137 0.090
RESID 46 (E): -1.779 -0.315 ----- -0.486 -0.084 -0.277
RESID 47 (Q): 0.314 0.067 ----- -0.993 -0.497 -0.202
RESID 48 (S): 0.311 -0.188 ----- -0.754 -2.011 -0.194
RESID 49 (G): 2.808 ----- ----- -0.562 ----- 0.131
RESID 50 (L): -1.731 -0.119 ----- -2.316 -0.085 0.135
RESID 51 (P): ----- -0.229 ----- ----- -0.901 -----
RESID 52 (A): -2.189 -0.068 ----- -0.490 -0.736 -0.104
RESID 53 (K): -2.443 0.046 ----- -1.826 -0.162 -0.172
RESID 54 (L): -1.874 -0.206 ----- -0.333 1.766 0.194
RESID 55 (R): 0.208 -0.434 ----- 2.702 -1.843 -1.154
RESID 56 (H): 1.149 0.338 ----- -2.979 1.952 -0.797
RESID 57 (E): 0.492 0.198 ----- -1.008 -0.667 -0.298
RESID 58 (Q): 3.310 0.351 ----- -0.569 0.511 0.650
RESID 59 (I): 4.142 -0.907 ----- -0.165 -0.403 -0.681
RESID 60 (I): 7.659 0.044 ----- -2.498 -3.517 -0.077
RESID 61 (F): 2.978 0.387 ----- 0.315 -0.573 -0.021
RESID 62 (H): 1.937 1.058 ----- -2.945 2.824 1.050
RESID 63 (C): -3.531 0.818 ----- -0.912 -0.383 -0.897
RESID 65 (A): 2.952 0.558 ----- -1.954 -0.621 1.274
RESID 66 (G): 3.710 ----- ----- 0.722 ----- -0.151
RESID 67 (K): 1.724 0.159 ----- 0.327 ----- -0.474
RESID 68 (R): 12.421 -0.329 ----- ----- ----- 0.976
RESID 69 (T): -0.711 -0.481 ----- -0.638 -1.428 1.501
RESID 70 (S): -1.524 -0.232 ----- 1.236 3.327 -0.903
RESID 71 (N): -2.691 -0.358 ----- -0.693 -0.294 -0.897
RESID 72 (N): -0.577 0.290 ----- -0.653 -0.508 -0.513
RESID 73 (A): 1.580 -0.269 ----- 1.687 -0.125 -1.081
RESID 74 (D): -3.391 -0.034 ----- -1.987 -1.752 -0.097
RESID 75 (K): 2.777 -0.040 ----- -0.552 -0.384 -0.279
RESID 76 (L): 0.352 -0.477 ----- -0.852 -2.131 0.498
RESID 77 (A): -1.964 0.184 ----- -1.088 -0.580 -0.187
RESID 78 (A): -0.677 0.016 ----- -0.309 -0.632 -0.375
RESID 79 (I): 0.357 -0.089 ----- 0.384 -0.249 0.762
RESID 80 (A): -2.334 0.247 ----- -2.597 0.199 -0.112
RESID 81 (A): 2.312 0.113 ----- 0.067 -1.317 -1.093
RESID 83 (A): 5.613 0.134 ----- -0.608 -0.517 1.166
RESID 84 (E): 0.818 -0.062 ----- -0.183 0.306 0.051
RESID 85 (I): -1.142 0.423 ----- -0.192 -1.321 -0.188
RESID 86 (F): 3.456 0.301 ----- -2.408 0.433 1.001
RESID 87 (L): -2.171 0.624 ----- -2.040 -0.372 -0.290
RESID 88 (L): -1.575 0.332 ----- -1.720 -0.235 0.249
RESID 89 (E): 14.315 -0.081 ----- ----- ----- 0.954
RESID 90 (D): 5.929 -0.613 ----- ----- ----- 1.313
RESID 91 (G): -7.546 ----- ----- -0.705 ----- -1.293
RESID 92 (I): -0.519 0.228 ----- -3.378 -0.143 0.171
RESID 93 (D): 5.559 -0.027 ----- -0.100 -2.607 0.861
RESID 94 (G): 6.392 ----- ----- -0.653 ----- -0.352
RESID 95 (W): 3.765 -0.452 ----- 0.903 -1.067 0.349
RESID 96 (K): -2.102 0.134 ----- 0.503 -0.729 0.230
RESID 97 (K): 3.707 0.108 ----- -0.382 -0.730 0.694
RESID 98 (A): 1.816 0.134 ----- -1.888 -1.665 -0.110
RESID 99 (G): 2.115 ----- ----- -0.332 ----- 0.259
RESID 100 (L): 2.399 -0.153 ----- 1.674 -5.779 -0.178
RESID 101 (P): ----- 0.068 ----- ----- 0.232 -----
RESID 102 (V): -4.612 -0.049 ----- -1.661 3.049 -0.110
RESID 103 (A): 1.716 0.182 ----- -1.834 2.060 0.294
RESID 104 (V): 2.081 -0.236 ----- -0.160 0.637 0.447
RESID 105 (N): 3.744 -0.041 ----- 0.543 -0.323 -0.301
RESID 106 (K): 4.178 ----- ----- ----- ----- 0.386
RESID 107 (S): ----- ----- ----- ----- ----- 0.045
DATA CS_STAT_INFO N RMS: 3.892 ppm Count: 98 Average Difference: -1.229 +/- 3.712 ppm
DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 108 Average Difference: 0.006 +/- 0.350 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: 1.398 ppm Count: 95 Average Difference: 0.669 +/- 1.234 ppm
DATA CS_STAT_INFO CB RMS: 1.469 ppm Count: 90 Average Difference: 0.521 +/- 1.381 ppm
DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 99 Average Difference: 0.002 +/- 0.662 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 2 (L): N 120.763 120.763 119.242 1.521
RESID 2 (L): HA 4.481 4.481 4.022 0.459
RESID 2 (L): CA 53.827 53.827 56.607 -2.780
RESID 2 (L): CB 42.229 42.229 41.071 1.158
RESID 2 (L): H 7.874 7.874 8.144 -0.270
RESID 3 (T): N 118.330 118.330 111.450 6.880
RESID 3 (T): HA 4.469 4.469 4.495 -0.026
RESID 3 (T): CA 61.391 61.391 61.855 -0.464
RESID 3 (T): CB 69.496 69.496 70.532 -1.036
RESID 3 (T): H 7.905 7.905 7.845 0.060
RESID 4 (T): N 122.024 122.024 115.933 6.091
RESID 4 (T): HA 5.246 5.246 4.735 0.511
RESID 4 (T): CA 61.595 61.595 61.509 0.086
RESID 4 (T): CB 69.027 69.027 70.687 -1.660
RESID 4 (T): H 8.504 8.504 8.316 0.188
RESID 5 (I): N 122.667 122.667 126.289 -3.622
RESID 5 (I): HA 4.973 4.973 4.635 0.338
RESID 5 (I): CA 57.971 57.971 59.221 -1.250
RESID 5 (I): CB 41.724 41.724 40.869 0.855
RESID 5 (I): H 8.903 8.903 8.958 -0.055
RESID 6 (S): N 123.156 123.156 118.818 4.338
RESID 6 (S): HA 4.785 4.785 4.844 -0.059
RESID 6 (S): H 9.139 9.139 8.356 0.783
RESID 7 (P): HA 4.005 4.005 4.602 -0.597
RESID 7 (P): CA 65.510 65.510 63.802 1.708
RESID 7 (P): CB 30.924 30.924 30.848 0.076
RESID 8 (H): N 114.319 114.319 121.464 -7.145
RESID 8 (H): HA 3.989 3.989 4.510 -0.521
RESID 8 (H): CA 60.050 60.050 56.973 3.077
RESID 8 (H): CB 28.613 28.613 30.053 -1.440
RESID 8 (H): H 8.081 8.081 8.079 0.002
RESID 9 (D): N 121.300 121.300 120.701 0.599
RESID 9 (D): HA 4.358 4.358 4.357 0.001
RESID 9 (D): CA 56.455 56.455 56.271 0.184
RESID 9 (D): CB 38.699 38.699 42.292 -3.593
RESID 9 (D): H 7.620 7.620 7.901 -0.281
RESID 10 (A): N 123.991 123.991 122.581 1.410
RESID 10 (A): HA 3.770 3.770 3.911 -0.141
RESID 10 (A): CA 54.331 54.331 55.361 -1.030
RESID 10 (A): CB 17.549 17.549 17.979 -0.430
RESID 10 (A): H 8.808 8.808 7.481 1.327
RESID 11 (Q): N 118.128 118.128 117.718 0.410
RESID 11 (Q): HA 3.991 3.991 4.059 -0.068
RESID 11 (Q): CA 59.521 59.521 59.047 0.474
RESID 11 (Q): CB 27.605 27.605 28.535 -0.930
RESID 11 (Q): H 8.332 8.332 8.627 -0.295
RESID 12 (E): N 119.307 119.307 119.227 0.080
RESID 12 (E): HA 4.023 4.023 4.135 -0.112
RESID 12 (E): CA 58.476 58.476 58.711 -0.235
RESID 12 (E): CB 28.532 28.532 29.926 -1.394
RESID 12 (E): H 7.191 7.191 7.529 -0.338
RESID 13 (L): N 120.678 120.678 120.030 0.648
RESID 13 (L): HA 3.880 3.880 3.933 -0.053
RESID 13 (L): CA 56.852 56.852 58.041 -1.189
RESID 13 (L): CB 40.920 40.920 41.089 -0.169
RESID 13 (L): H 7.554 7.554 7.657 -0.103
RESID 14 (I): N 123.021 123.021 118.403 4.618
RESID 14 (I): HA 3.892 3.892 3.860 0.032
RESID 14 (I): CA 63.912 63.912 64.855 -0.943
RESID 14 (I): CB 38.115 38.115 38.119 -0.004
RESID 14 (I): H 8.710 8.710 8.561 0.149
RESID 15 (A): N 124.504 124.504 117.762 6.742
RESID 15 (A): HA 4.164 4.164 4.240 -0.076
RESID 15 (A): CA 54.257 54.257 52.542 1.714
RESID 15 (A): CB 17.040 17.040 18.842 -1.802
RESID 15 (A): H 7.758 7.758 7.921 -0.163
RESID 16 (R): N 115.990 115.990 117.148 -1.158
RESID 16 (R): HA 4.385 4.385 4.544 -0.159
RESID 16 (R): CA 55.416 55.416 56.401 -0.985
RESID 16 (R): CB 29.771 29.771 32.197 -2.426
RESID 16 (R): H 7.252 7.252 8.461 -1.209
RESID 17 (G): N 107.981 107.981 105.809 2.172
RESID 17 (G): CA 44.761 44.761 45.213 -0.452
RESID 17 (G): H 7.749 7.749 8.252 -0.503
RESID 18 (A): N 123.914 123.914 126.147 -2.233
RESID 18 (A): HA 4.223 4.223 4.318 -0.095
RESID 18 (A): CA 52.270 52.270 52.873 -0.604
RESID 18 (A): CB 18.643 18.643 18.919 -0.276
RESID 18 (A): H 7.940 7.940 7.676 0.264
RESID 19 (K): N 119.436 119.436 125.808 -6.372
RESID 19 (K): HA 4.301 4.301 4.500 -0.199
RESID 19 (K): CA 52.818 52.818 54.915 -2.097
RESID 19 (K): CB 32.856 32.856 32.738 0.118
RESID 19 (K): H 7.544 7.544 8.201 -0.657
RESID 20 (L): N 127.401 127.401 126.468 0.933
RESID 20 (L): HA 5.100 5.100 4.808 0.292
RESID 20 (L): CA 52.314 52.314 54.172 -1.858
RESID 20 (L): CB 43.235 43.235 43.946 -0.711
RESID 20 (L): H 8.727 8.727 8.406 0.321
RESID 21 (I): N 128.186 128.186 122.393 5.793
RESID 21 (I): HA 4.549 4.549 4.391 0.158
RESID 21 (I): CA 59.589 59.589 58.538 1.051
RESID 21 (I): CB 38.559 38.559 41.122 -2.563
RESID 21 (I): H 9.356 9.356 8.843 0.513
RESID 22 (D): N 129.968 129.968 123.956 6.012
RESID 22 (D): HA 3.809 3.809 4.649 -0.840
RESID 22 (D): CA 51.435 51.435 53.043 -1.608
RESID 22 (D): CB 42.103 42.103 39.386 2.717
RESID 22 (D): H 8.589 8.589 8.751 -0.162
RESID 23 (I): N 116.266 116.266 119.301 -3.035
RESID 23 (I): HA 5.229 5.229 4.454 0.775
RESID 23 (I): CA 59.374 59.374 60.719 -1.345
RESID 23 (I): CB 37.327 37.327 35.823 1.504
RESID 23 (I): H 7.842 7.842 7.758 0.084
RESID 24 (R): N 125.001 125.001 121.614 3.387
RESID 24 (R): HA 4.169 4.169 4.513 -0.344
RESID 24 (R): CA 55.943 55.943 55.633 0.310
RESID 24 (R): CB 30.135 30.135 31.255 -1.120
RESID 24 (R): H 8.195 8.195 8.140 0.055
RESID 25 (D): N 112.839 112.839 117.247 -4.408
RESID 25 (D): HA 4.537 4.537 4.804 -0.268
RESID 25 (D): CA 53.870 53.870 53.189 0.681
RESID 25 (D): CB 41.327 41.327 43.471 -2.144
RESID 25 (D): H 7.625 7.625 7.975 -0.350
RESID 26 (A): N 122.145 122.145 121.039 1.106
RESID 26 (A): HA 3.931 3.931 4.350 -0.419
RESID 26 (A): CA 54.931 54.931 54.410 0.521
RESID 26 (A): CB 17.520 17.520 19.792 -2.272
RESID 26 (A): H 8.730 8.730 8.463 0.267
RESID 27 (D): N 115.380 115.380 119.277 -3.897
RESID 27 (D): HA 4.299 4.299 4.425 -0.126
RESID 27 (D): CA 56.451 56.451 57.428 -0.977
RESID 27 (D): CB 39.174 39.174 40.388 -1.214
RESID 27 (D): H 8.686 8.686 8.721 -0.035
RESID 28 (E): N 120.081 120.081 118.332 1.749
RESID 28 (E): HA 4.086 4.086 4.144 -0.058
RESID 28 (E): CA 58.326 58.326 59.181 -0.855
RESID 28 (E): CB 28.689 28.689 29.384 -0.695
RESID 28 (E): H 7.397 7.397 8.847 -1.450
RESID 29 (Y): N 121.205 121.205 118.390 2.815
RESID 29 (Y): HA 4.083 4.083 4.610 -0.527
RESID 29 (Y): CA 60.378 60.378 59.871 0.507
RESID 29 (Y): CB 38.699 38.699 38.285 0.414
RESID 29 (Y): H 7.488 7.488 7.574 -0.086
RESID 30 (L): N 118.828 118.828 118.449 0.379
RESID 30 (L): HA 3.909 3.909 4.236 -0.327
RESID 30 (L): CA 56.348 56.348 56.346 0.002
RESID 30 (L): CB 41.240 41.240 42.356 -1.116
RESID 30 (L): H 8.200 8.200 7.746 0.454
RESID 31 (R): N 118.220 118.220 115.748 2.472
RESID 31 (R): HA 4.101 4.101 4.072 0.029
RESID 31 (R): CA 58.365 58.365 58.140 0.225
RESID 31 (R): CB 30.196 30.196 30.232 -0.036
RESID 31 (R): H 7.108 7.108 7.683 -0.575
RESID 32 (E): N 117.980 117.980 114.889 3.091
RESID 32 (E): HA 4.885 4.885 4.553 0.332
RESID 32 (E): CA 55.339 55.339 55.065 0.274
RESID 32 (E): CB 31.698 31.698 33.825 -2.127
RESID 32 (E): H 7.495 7.495 8.005 -0.510
RESID 33 (H): N 118.257 118.257 117.717 0.540
RESID 33 (H): HA 4.552 4.552 4.737 -0.185
RESID 33 (H): CA 53.766 53.766 56.044 -2.278
RESID 33 (H): CB 29.940 29.940 32.369 -2.429
RESID 33 (H): H 8.274 8.274 8.508 -0.234
RESID 34 (I): N 127.809 127.809 115.931 11.878
RESID 34 (I): HA 3.946 3.946 4.053 -0.107
RESID 34 (I): CA 59.682 59.682 59.557 0.125
RESID 34 (I): CB 37.959 37.959 40.982 -3.023
RESID 34 (I): H 9.984 9.984 7.860 2.124
RESID 35 (P): HA 4.196 4.196 3.950 0.246
RESID 36 (E): N 114.414 114.414 119.460 -5.046
RESID 36 (E): HA 4.087 4.087 3.884 0.203
RESID 36 (E): CA 57.861 57.861 57.209 0.652
RESID 36 (E): CB 28.091 28.091 28.457 -0.367
RESID 36 (E): H 8.557 8.557 8.238 0.319
RESID 37 (A): N 122.882 122.882 123.067 -0.185
RESID 37 (A): HA 4.467 4.467 4.747 -0.280
RESID 37 (A): CA 51.978 51.978 50.512 1.466
RESID 37 (A): CB 20.438 20.438 21.671 -1.233
RESID 37 (A): H 8.098 8.098 7.805 0.293
RESID 38 (D): N 124.471 124.471 120.572 3.899
RESID 38 (D): HA 4.843 4.843 4.913 -0.070
RESID 38 (D): CA 52.614 52.614 53.897 -1.283
RESID 38 (D): CB 44.402 44.402 43.694 0.709
RESID 38 (D): H 8.988 8.988 8.836 0.152
RESID 39 (L): N 123.936 123.936 120.720 3.216
RESID 39 (L): HA 4.328 4.328 4.173 0.155
RESID 39 (L): CA 53.846 53.846 55.586 -1.740
RESID 39 (L): CB 41.220 41.220 41.771 -0.551
RESID 39 (L): H 8.115 8.115 7.878 0.237
RESID 40 (A): N 131.297 131.297 127.748 3.549
RESID 40 (A): HA 4.407 4.407 4.641 -0.234
RESID 40 (A): CA 48.784 48.784 51.159 -2.375
RESID 40 (A): CB 17.979 17.979 20.238 -2.259
RESID 40 (A): H 8.655 8.655 8.278 0.377
RESID 41 (P): HA 4.104 4.104 4.860 -0.756
RESID 41 (P): CA 61.391 61.391 62.195 -0.804
RESID 41 (P): CB 32.097 32.097 32.814 -0.717
RESID 42 (L): N 125.573 125.573 125.279 0.294
RESID 42 (L): HA 3.871 3.871 3.941 -0.070
RESID 42 (L): CA 57.861 57.861 58.239 -0.378
RESID 42 (L): CB 40.826 40.826 41.661 -0.835
RESID 42 (L): H 8.292 8.292 8.650 -0.358
RESID 43 (S): N 110.669 110.669 113.745 -3.076
RESID 43 (S): HA 4.144 4.144 4.151 -0.007
RESID 43 (S): CA 60.497 60.497 61.706 -1.209
RESID 43 (S): CB 61.416 61.416 62.712 -1.296
RESID 43 (S): H 8.434 8.434 8.465 -0.031
RESID 44 (V): N 123.933 123.933 119.614 4.319
RESID 44 (V): HA 3.824 3.824 4.036 -0.212
RESID 44 (V): CA 64.924 64.924 65.495 -0.571
RESID 44 (V): CB 31.135 31.135 31.609 -0.474
RESID 44 (V): H 7.156 7.156 8.502 -1.346
RESID 45 (L): N 121.150 121.150 121.904 -0.754
RESID 45 (L): HA 3.823 3.823 3.887 -0.064
RESID 45 (L): CA 56.852 56.852 58.553 -1.701
RESID 45 (L): CB 40.798 40.798 40.619 0.179
RESID 45 (L): H 7.979 7.979 7.795 0.184
RESID 46 (E): N 116.256 116.256 115.831 0.425
RESID 46 (E): HA 3.808 3.808 3.987 -0.179
RESID 46 (E): CA 58.365 58.365 58.797 -0.432
RESID 46 (E): CB 29.624 29.624 29.536 0.088
RESID 46 (E): H 8.492 8.492 8.035 0.457
RESID 47 (Q): N 117.261 117.261 117.363 -0.102
RESID 47 (Q): HA 4.279 4.279 4.109 0.170
RESID 47 (Q): CA 56.852 56.852 58.028 -1.176
RESID 47 (Q): CB 29.119 29.119 29.267 -0.148
RESID 47 (Q): H 7.407 7.407 7.632 -0.225
RESID 48 (S): N 111.726 111.726 111.148 0.578
RESID 48 (S): HA 4.554 4.554 4.551 0.003
RESID 48 (S): CA 57.956 57.956 58.352 -0.396
RESID 48 (S): CB 63.912 63.912 65.795 -1.883
RESID 48 (S): H 8.561 8.561 8.350 0.211
RESID 49 (G): N 111.545 111.545 108.303 3.242
RESID 49 (G): CA 43.894 43.894 44.410 -0.516
RESID 49 (G): H 7.836 7.836 7.256 0.580
RESID 50 (L): N 121.541 121.541 121.087 0.454
RESID 50 (L): HA 4.239 4.239 4.377 -0.138
RESID 50 (L): CA 51.985 51.985 55.428 -3.443
RESID 50 (L): CB 42.674 42.674 42.026 0.648
RESID 50 (L): H 8.546 8.546 8.343 0.203
RESID 51 (P): HA 4.342 4.342 4.490 -0.148
RESID 51 (P): CB 31.639 31.639 33.212 -1.573
RESID 52 (A): N 127.008 127.008 118.632 8.376
RESID 52 (A): HA 3.849 3.849 4.512 -0.663
RESID 52 (A): CA 54.883 54.883 53.299 1.584
RESID 52 (A): CB 17.715 17.715 19.023 -1.308
RESID 52 (A): H 8.538 8.538 8.435 0.103
RESID 53 (K): N 114.535 114.535 118.360 -3.825
RESID 53 (K): HA 4.139 4.139 4.448 -0.309
RESID 53 (K): CA 56.852 56.852 57.752 -0.900
RESID 53 (K): CB 31.386 31.386 32.297 -0.911
RESID 53 (K): H 8.326 8.326 8.037 0.289
RESID 54 (L): N 118.515 118.515 119.426 -0.911
RESID 54 (L): HA 4.297 4.297 4.393 -0.096
RESID 54 (L): CA 53.485 53.485 54.330 -0.844
RESID 54 (L): CB 40.857 40.857 39.994 0.863
RESID 54 (L): H 7.745 7.745 8.041 -0.296
RESID 55 (R): N 117.612 117.612 116.235 1.377
RESID 55 (R): HA 3.979 3.979 4.280 -0.301
RESID 55 (R): CA 56.949 56.949 54.861 2.088
RESID 55 (R): CB 28.613 28.613 30.068 -1.455
RESID 55 (R): H 6.938 6.938 7.183 -0.245
RESID 56 (H): N 123.269 123.269 121.563 1.706
RESID 56 (H): HA 4.614 4.614 4.274 0.340
RESID 56 (H): CA 54.879 54.879 57.449 -2.570
RESID 56 (H): CB 32.648 32.648 31.050 1.598
RESID 56 (H): H 7.237 7.237 8.069 -0.832
RESID 57 (E): N 120.895 120.895 119.984 0.911
RESID 57 (E): HA 4.036 4.036 3.874 0.162
RESID 57 (E): CA 58.871 58.871 59.213 -0.342
RESID 57 (E): CB 29.158 29.158 29.916 -0.758
RESID 57 (E): H 7.625 7.625 8.208 -0.583
RESID 58 (Q): N 118.664 118.664 114.941 3.723
RESID 58 (Q): HA 5.425 5.425 5.257 0.168
RESID 58 (Q): CA 54.910 54.910 55.015 -0.105
RESID 58 (Q): CB 32.285 32.285 32.062 0.223
RESID 58 (Q): H 8.336 8.336 7.289 1.047
RESID 59 (I): N 123.505 123.505 120.190 3.315
RESID 59 (I): HA 4.523 4.523 5.158 -0.635
RESID 59 (I): CA 58.869 58.869 58.824 0.045
RESID 59 (I): CB 42.332 42.332 42.306 0.026
RESID 59 (I): H 8.687 8.687 9.142 -0.455
RESID 60 (I): N 126.464 126.464 119.522 6.942
RESID 60 (I): HA 4.996 4.996 4.864 0.132
RESID 60 (I): CA 57.357 57.357 59.341 -1.984
RESID 60 (I): CB 39.140 39.140 42.278 -3.138
RESID 60 (I): H 9.005 9.005 8.699 0.306
RESID 61 (F): N 124.441 124.441 120.639 3.802
RESID 61 (F): HA 5.792 5.792 5.762 0.030
RESID 61 (F): CA 56.178 56.178 56.201 -0.023
RESID 61 (F): CB 42.879 42.879 43.623 -0.744
RESID 61 (F): H 8.933 8.933 9.219 -0.286
RESID 62 (H): N 117.494 117.494 115.020 2.474
RESID 62 (H): HA 5.930 5.930 4.938 0.992
RESID 62 (H): CA 53.322 53.322 56.057 -2.735
RESID 62 (H): CB 35.673 35.673 32.752 2.921
RESID 62 (H): H 9.191 9.191 8.569 0.622
RESID 63 (C): N 120.220 120.220 115.157 5.063
RESID 63 (C): HA 5.032 5.032 4.350 0.682
RESID 63 (C): CA 56.131 56.131 57.611 -1.480
RESID 63 (C): CB 28.109 28.109 29.945 -1.836
RESID 63 (C): H 8.131 8.131 8.167 -0.036
RESID 65 (A): N 119.272 119.272 123.659 -4.387
RESID 65 (A): HA 5.088 5.088 4.433 0.655
RESID 65 (A): CA 49.793 49.793 51.714 -1.921
RESID 65 (A): CB 19.775 19.775 17.035 2.740
RESID 65 (A): H 8.972 8.972 8.639 0.333
RESID 66 (G): N 113.296 113.296 107.582 5.714
RESID 66 (G): CA 44.934 44.934 44.831 0.103
RESID 66 (G): H 8.737 8.737 7.841 0.896
RESID 67 (K): N 121.300 121.300 119.275 2.025
RESID 67 (K): HA 4.208 4.208 3.684 0.524
RESID 67 (K): CA 58.400 58.400 59.230 -0.830
RESID 67 (K): H 8.169 8.169 8.137 0.032
RESID 68 (R): N 126.092 126.092 115.327 10.765
RESID 68 (R): HA 4.200 4.200 3.897 0.302
RESID 68 (R): H 9.067 9.067 8.481 0.586
RESID 69 (T): N 117.153 117.153 116.044 1.109
RESID 69 (T): HA 3.576 3.576 3.915 -0.339
RESID 69 (T): CA 65.397 65.397 66.113 -0.716
RESID 69 (T): CB 66.938 66.938 68.013 -1.075
RESID 69 (T): H 10.147 10.147 8.614 1.533
RESID 70 (S): N 113.686 113.686 116.314 -2.628
RESID 70 (S): HA 4.126 4.126 4.166 -0.040
RESID 70 (S): CA 61.391 61.391 61.383 0.007
RESID 70 (S): CB 65.425 65.425 62.711 2.714
RESID 70 (S): H 7.347 7.347 8.591 -1.244
RESID 71 (N): N 118.257 118.257 117.671 0.586
RESID 71 (N): HA 4.191 4.191 4.545 -0.354
RESID 71 (N): CA 54.596 54.596 55.107 -0.511
RESID 71 (N): CB 38.391 38.391 38.598 -0.207
RESID 71 (N): H 7.863 7.863 8.154 -0.291
RESID 72 (N): N 115.529 115.529 116.466 -0.937
RESID 72 (N): HA 5.126 5.126 4.875 0.251
RESID 72 (N): CA 52.343 52.343 52.474 -0.131
RESID 72 (N): CB 39.165 39.165 39.090 0.075
RESID 72 (N): H 7.252 7.252 7.640 -0.388
RESID 73 (A): N 125.388 125.388 122.356 3.032
RESID 73 (A): HA 3.706 3.706 4.287 -0.581
RESID 73 (A): CA 56.348 56.348 53.288 3.060
RESID 73 (A): CB 18.528 18.528 19.345 -0.817
RESID 73 (A): H 7.102 7.102 7.675 -0.573
RESID 74 (D): N 115.501 115.501 117.031 -1.530
RESID 74 (D): HA 4.218 4.218 4.652 -0.434
RESID 74 (D): CA 55.844 55.844 56.421 -0.577
RESID 74 (D): CB 38.699 38.699 41.423 -2.724
RESID 74 (D): H 8.365 8.365 8.328 0.037
RESID 75 (K): N 122.469 122.469 120.651 1.818
RESID 75 (K): HA 4.028 4.028 4.279 -0.251
RESID 75 (K): CA 57.861 57.861 57.842 0.019
RESID 75 (K): CB 31.660 31.660 32.273 -0.613
RESID 75 (K): H 7.570 7.570 8.058 -0.488
RESID 76 (L): N 119.196 119.196 120.162 -0.966
RESID 76 (L): HA 3.540 3.540 3.991 -0.451
RESID 76 (L): CA 56.852 56.852 57.408 -0.556
RESID 76 (L): CB 39.239 39.239 41.148 -1.909
RESID 76 (L): H 8.069 8.069 7.471 0.598
RESID 77 (A): N 120.302 120.302 121.541 -1.239
RESID 77 (A): HA 3.973 3.973 4.073 -0.100
RESID 77 (A): CA 53.792 53.792 54.696 -0.904
RESID 77 (A): CB 17.353 17.353 17.866 -0.513
RESID 77 (A): H 8.062 8.062 7.991 0.071
RESID 78 (A): N 119.602 119.602 121.192 -1.590
RESID 78 (A): HA 4.138 4.138 4.095 0.043
RESID 78 (A): CA 54.049 54.049 54.362 -0.313
RESID 78 (A): CB 17.520 17.520 18.025 -0.505
RESID 78 (A): H 7.272 7.272 7.573 -0.301
RESID 79 (I): N 118.809 118.809 118.583 0.226
RESID 79 (I): HA 3.799 3.799 3.739 0.060
RESID 79 (I): CA 63.614 63.614 63.792 -0.178
RESID 79 (I): CB 38.422 38.422 38.220 0.202
RESID 79 (I): H 8.170 8.170 7.351 0.819
RESID 80 (A): N 118.736 118.736 119.984 -1.248
RESID 80 (A): HA 4.443 4.443 4.300 0.143
RESID 80 (A): CA 50.801 50.801 52.688 -1.887
RESID 80 (A): CB 19.612 19.612 19.737 -0.125
RESID 80 (A): H 7.853 7.853 7.624 0.229
RESID 81 (A): N 124.485 124.485 122.902 1.583
RESID 81 (A): HA 4.443 4.443 4.402 0.041
RESID 81 (A): CA 51.305 51.305 51.246 0.059
RESID 81 (A): CB 16.511 16.511 17.823 -1.312
RESID 81 (A): H 7.190 7.190 8.429 -1.239
RESID 83 (A): N 128.367 128.367 123.150 5.217
RESID 83 (A): HA 4.130 4.130 3.994 0.136
RESID 83 (A): CA 52.314 52.314 52.799 -0.485
RESID 83 (A): CB 19.001 19.001 19.294 -0.293
RESID 83 (A): H 8.472 8.472 7.289 1.183
RESID 84 (E): N 122.108 122.108 122.060 0.048
RESID 84 (E): HA 4.224 4.224 4.080 0.144
RESID 84 (E): CA 55.937 55.937 56.865 -0.928
RESID 84 (E): CB 30.213 30.213 29.760 0.453
RESID 84 (E): H 8.101 8.101 8.001 0.100
RESID 85 (I): N 122.808 122.808 123.467 -0.659
RESID 85 (I): HA 5.226 5.226 4.947 0.279
RESID 85 (I): CA 58.365 58.365 58.488 -0.123
RESID 85 (I): CB 39.707 39.707 41.660 -1.953
RESID 85 (I): H 7.839 7.839 7.876 -0.037
RESID 86 (F): N 122.937 122.937 119.955 2.982
RESID 86 (F): HA 5.393 5.393 4.999 0.394
RESID 86 (F): CA 54.509 54.509 56.578 -2.069
RESID 86 (F): CB 42.878 42.878 42.703 0.175
RESID 86 (F): H 8.986 8.986 8.111 0.875
RESID 87 (L): N 120.712 120.712 120.031 0.681
RESID 87 (L): HA 5.302 5.302 5.300 0.002
RESID 87 (L): CA 51.810 51.810 53.685 -1.875
RESID 87 (L): CB 42.059 42.059 43.904 -1.845
RESID 87 (L): H 8.789 8.789 8.365 0.424
RESID 88 (L): N 125.020 125.020 127.068 -2.048
RESID 88 (L): HA 4.434 4.434 3.979 0.455
RESID 88 (L): CA 54.331 54.331 58.595 -4.264
RESID 88 (L): CB 42.648 42.648 42.560 0.088
RESID 88 (L): H 8.227 8.227 8.616 -0.389
RESID 89 (E): N 136.369 136.369 113.125 23.244
RESID 89 (E): HA 3.881 3.881 4.422 -0.541
RESID 89 (E): H 9.343 9.343 8.644 0.699
RESID 90 (D): N 120.709 120.709 118.979 1.730
RESID 90 (D): HA 4.175 4.175 4.718 -0.543
RESID 90 (D): H 9.022 9.022 7.794 1.228
RESID 91 (G): N 105.049 105.049 111.674 -6.625
RESID 91 (G): CA 46.263 46.263 46.120 0.143
RESID 91 (G): H 7.858 7.858 8.770 -0.912
RESID 92 (I): N 122.127 122.127 123.319 -1.192
RESID 92 (I): HA 3.888 3.888 4.485 -0.597
RESID 92 (I): CA 61.900 61.900 60.006 1.894
RESID 92 (I): CB 37.243 37.243 38.380 -1.137
RESID 92 (I): H 8.076 8.076 8.241 -0.165
RESID 93 (D): N 127.038 127.038 122.055 4.983
RESID 93 (D): HA 4.443 4.443 4.690 -0.247
RESID 93 (D): CA 57.357 57.357 54.784 2.573
RESID 93 (D): CB 38.194 38.194 41.312 -3.118
RESID 93 (D): H 9.089 9.089 7.847 1.242
RESID 94 (G): N 111.411 111.411 108.183 3.228
RESID 94 (G): CA 44.750 44.750 45.996 -1.246
RESID 94 (G): H 8.046 8.046 7.642 0.404
RESID 95 (W): N 127.574 127.574 123.579 3.995
RESID 95 (W): HA 3.798 3.798 4.180 -0.382
RESID 95 (W): CA 60.852 60.852 60.234 0.618
RESID 95 (W): CB 28.663 28.663 29.457 -0.794
RESID 95 (W): H 7.918 7.918 8.008 -0.090
RESID 96 (K): N 117.374 117.374 118.331 -0.957
RESID 96 (K): HA 4.079 4.079 3.891 0.188
RESID 96 (K): CA 59.091 59.091 58.645 0.446
RESID 96 (K): CB 31.623 31.623 32.384 -0.761
RESID 96 (K): H 8.625 8.625 7.775 0.850
RESID 97 (K): N 123.490 123.490 119.914 3.576
RESID 97 (K): HA 4.021 4.021 3.869 0.152
RESID 97 (K): CA 58.787 58.787 59.254 -0.467
RESID 97 (K): CB 31.542 31.542 32.341 -0.799
RESID 97 (K): H 8.233 8.233 7.443 0.790
RESID 98 (A): N 120.321 120.321 118.441 1.880
RESID 98 (A): HA 4.246 4.246 4.066 0.180
RESID 98 (A): CA 51.305 51.305 53.352 -2.047
RESID 98 (A): CB 17.744 17.744 19.235 -1.491
RESID 98 (A): H 7.480 7.480 7.752 -0.272
RESID 99 (G): N 106.984 106.984 105.220 1.764
RESID 99 (G): CA 44.246 44.246 44.650 -0.404
RESID 99 (G): H 7.866 7.866 7.839 0.027
RESID 100 (L): N 122.993 122.993 120.876 2.117
RESID 100 (L): HA 4.277 4.277 4.345 -0.068
RESID 100 (L): CA 52.314 52.314 50.855 1.459
RESID 100 (L): CB 36.704 36.704 41.933 -5.229
RESID 100 (L): H 6.943 6.943 7.759 -0.816
RESID 101 (P): HA 4.547 4.547 4.539 0.008
RESID 101 (P): CB 32.097 32.097 31.718 0.379
RESID 102 (V): N 111.514 111.514 120.691 -9.177
RESID 102 (V): HA 4.455 4.455 4.443 0.012
RESID 102 (V): CA 58.869 58.869 60.428 -1.559
RESID 102 (V): CB 35.351 35.351 32.553 2.798
RESID 102 (V): H 7.964 7.964 8.302 -0.338
RESID 103 (A): N 126.676 126.676 123.500 3.176
RESID 103 (A): HA 4.528 4.528 4.334 0.194
RESID 103 (A): CA 49.793 49.793 52.000 -2.207
RESID 103 (A): CB 18.589 18.589 17.030 1.559
RESID 103 (A): H 8.933 8.933 8.519 0.414
RESID 104 (V): N 120.800 120.800 120.365 0.435
RESID 104 (V): HA 4.520 4.520 4.206 0.314
RESID 104 (V): CA 59.374 59.374 60.782 -1.409
RESID 104 (V): CB 33.884 33.884 30.610 3.274
RESID 104 (V): H 8.195 8.195 7.693 0.502
RESID 105 (N): N 123.826 123.826 121.963 1.863
RESID 105 (N): HA 4.731 4.731 4.723 0.008
RESID 105 (N): CA 53.200 53.200 53.418 -0.218
RESID 105 (N): CB 37.959 37.959 39.780 -1.821
RESID 105 (N): H 8.119 8.119 7.641 0.478
RESID 106 (K): N 123.804 123.804 119.786 4.018
RESID 106 (K): H 8.340 8.340 8.529 -0.189
RESID 107 (S): H 8.126 8.126 8.351 -0.225
N HA C CA CB H
RESID 3 (T): 6.880 -0.026 ----- -0.464 -1.036 0.060
RESID 4 (T): 6.091 0.511 ----- 0.086 -1.660 0.188
RESID 5 (I): -3.622 0.338 ----- -1.250 0.855 -0.055
RESID 6 (S): 4.338 -0.059 ----- ----- ----- 0.783
RESID 7 (P): ----- -0.597 ----- 1.708 0.076 -----
RESID 8 (H): -7.145 -0.521 ----- 3.077 -1.440 0.002
RESID 9 (D): 0.599 0.001 ----- 0.184 -3.593 -0.281
RESID 10 (A): 1.410 -0.141 ----- -1.030 -0.430 1.327
RESID 11 (Q): 0.410 -0.068 ----- 0.474 -0.930 -0.295
RESID 12 (E): 0.080 -0.112 ----- -0.235 -1.394 -0.338
RESID 13 (L): 0.648 -0.053 ----- -1.189 -0.169 -0.103
RESID 14 (I): 4.618 0.032 ----- -0.943 -0.004 0.149
RESID 15 (A): 6.742 -0.076 ----- 1.714 -1.802 -0.163
RESID 16 (R): -1.158 -0.159 ----- -0.985 -2.426 -1.209
RESID 17 (G): 2.172 ----- ----- -0.452 ----- -0.503
RESID 18 (A): -2.233 -0.095 ----- -0.604 -0.276 0.264
RESID 19 (K): -6.372 -0.199 ----- -2.097 0.118 -0.657
RESID 20 (L): 0.933 0.292 ----- -1.858 -0.711 0.321
RESID 21 (I): 5.793 0.158 ----- 1.051 -2.563 0.513
RESID 22 (D): 6.012 -0.840 ----- -1.608 2.717 -0.162
RESID 23 (I): -3.035 0.775 ----- -1.345 1.504 0.084
RESID 24 (R): 3.387 -0.344 ----- 0.310 -1.120 0.055
RESID 25 (D): -4.408 -0.268 ----- 0.681 -2.144 -0.350
RESID 26 (A): 1.106 -0.419 ----- 0.521 -2.272 0.267
RESID 27 (D): -3.897 -0.126 ----- -0.977 -1.214 -0.035
RESID 28 (E): 1.749 -0.058 ----- -0.855 -0.695 -1.450
RESID 29 (Y): 2.815 -0.527 ----- 0.507 0.414 -0.086
RESID 30 (L): 0.379 -0.327 ----- 0.002 -1.116 0.454
RESID 31 (R): 2.472 0.029 ----- 0.225 -0.036 -0.575
RESID 32 (E): 3.091 0.332 ----- 0.274 -2.127 -0.510
RESID 33 (H): 0.540 -0.185 ----- -2.278 -2.429 -0.234
RESID 34 (I): 11.878 -0.107 ----- 0.125 -3.023 2.124
RESID 35 (P): ----- 0.246 ----- ----- ----- -----
RESID 36 (E): -5.046 0.203 ----- 0.652 -0.367 0.319
RESID 37 (A): -0.185 -0.280 ----- 1.466 -1.233 0.293
RESID 38 (D): 3.899 -0.070 ----- -1.283 0.709 0.152
RESID 39 (L): 3.216 0.155 ----- -1.740 -0.551 0.237
RESID 40 (A): 3.549 -0.234 ----- -2.375 -2.259 0.377
RESID 41 (P): ----- -0.756 ----- -0.804 -0.717 -----
RESID 42 (L): 0.294 -0.070 ----- -0.378 -0.835 -0.358
RESID 43 (S): -3.076 -0.007 ----- -1.209 -1.296 -0.031
RESID 44 (V): 4.319 -0.212 ----- -0.571 -0.474 -1.346
RESID 45 (L): -0.754 -0.064 ----- -1.701 0.179 0.184
RESID 46 (E): 0.425 -0.179 ----- -0.432 0.088 0.457
RESID 47 (Q): -0.102 0.170 ----- -1.176 -0.148 -0.225
RESID 48 (S): 0.578 0.003 ----- -0.396 -1.883 0.211
RESID 49 (G): 3.242 ----- ----- -0.516 ----- 0.580
RESID 50 (L): 0.454 -0.138 ----- -3.443 0.648 0.203
RESID 51 (P): ----- -0.148 ----- ----- -1.573 -----
RESID 52 (A): 8.376 -0.663 ----- 1.584 -1.308 0.103
RESID 53 (K): -3.825 -0.309 ----- -0.900 -0.911 0.289
RESID 54 (L): -0.911 -0.096 ----- -0.844 0.863 -0.296
RESID 55 (R): 1.377 -0.301 ----- 2.088 -1.455 -0.245
RESID 56 (H): 1.706 0.340 ----- -2.570 1.598 -0.832
RESID 57 (E): 0.911 0.162 ----- -0.342 -0.758 -0.583
RESID 58 (Q): 3.723 0.168 ----- -0.105 0.223 1.047
RESID 59 (I): 3.315 -0.635 ----- 0.045 0.026 -0.455
RESID 60 (I): 6.942 0.132 ----- -1.984 -3.138 0.306
RESID 61 (F): 3.802 0.030 ----- -0.023 -0.744 -0.286
RESID 62 (H): 2.474 0.992 ----- -2.735 2.921 0.622
RESID 63 (C): 5.063 0.682 ----- -1.480 -1.836 -0.036
RESID 65 (A): -4.387 0.655 ----- -1.921 2.740 0.333
RESID 66 (G): 5.714 ----- ----- 0.103 ----- 0.896
RESID 67 (K): 2.025 0.524 ----- -0.830 ----- 0.032
RESID 68 (R): 10.765 0.302 ----- ----- ----- 0.586
RESID 69 (T): 1.109 -0.339 ----- -0.716 -1.075 1.533
RESID 70 (S): -2.628 -0.040 ----- 0.007 2.714 -1.244
RESID 71 (N): 0.586 -0.354 ----- -0.511 -0.207 -0.291
RESID 72 (N): -0.937 0.251 ----- -0.131 0.075 -0.388
RESID 73 (A): 3.032 -0.581 ----- 3.060 -0.817 -0.573
RESID 74 (D): -1.530 -0.434 ----- -0.577 -2.724 0.037
RESID 75 (K): 1.818 -0.251 ----- 0.019 -0.613 -0.488
RESID 76 (L): -0.966 -0.451 ----- -0.556 -1.909 0.598
RESID 77 (A): -1.239 -0.100 ----- -0.904 -0.513 0.071
RESID 78 (A): -1.590 0.043 ----- -0.313 -0.505 -0.301
RESID 79 (I): 0.226 0.060 ----- -0.178 0.202 0.819
RESID 80 (A): -1.248 0.143 ----- -1.887 -0.125 0.229
RESID 81 (A): 1.583 0.041 ----- 0.059 -1.312 -1.239
RESID 83 (A): 5.217 0.136 ----- -0.485 -0.293 1.183
RESID 84 (E): 0.048 0.144 ----- -0.928 0.453 0.100
RESID 85 (I): -0.659 0.279 ----- -0.123 -1.953 -0.037
RESID 86 (F): 2.982 0.394 ----- -2.069 0.175 0.875
RESID 87 (L): 0.681 0.002 ----- -1.875 -1.845 0.424
RESID 88 (L): -2.048 0.455 ----- -4.264 0.088 -0.389
RESID 89 (E): 23.244 -0.541 ----- ----- ----- 0.699
RESID 90 (D): 1.730 -0.543 ----- ----- ----- 1.228
RESID 91 (G): -6.625 ----- ----- 0.143 ----- -0.912
RESID 92 (I): -1.192 -0.597 ----- 1.894 -1.137 -0.165
RESID 93 (D): 4.983 -0.247 ----- 2.573 -3.118 1.242
RESID 94 (G): 3.228 ----- ----- -1.246 ----- 0.404
RESID 95 (W): 3.995 -0.382 ----- 0.618 -0.794 -0.090
RESID 96 (K): -0.957 0.188 ----- 0.446 -0.761 0.850
RESID 97 (K): 3.576 0.152 ----- -0.467 -0.799 0.790
RESID 98 (A): 1.880 0.180 ----- -2.047 -1.491 -0.272
RESID 99 (G): 1.764 ----- ----- -0.404 ----- 0.027
RESID 100 (L): 2.117 -0.068 ----- 1.459 -5.229 -0.816
RESID 101 (P): ----- 0.008 ----- ----- 0.379 -----
RESID 102 (V): -9.177 0.012 ----- -1.559 2.798 -0.338
RESID 103 (A): 3.176 0.194 ----- -2.207 1.559 0.414
RESID 104 (V): 0.435 0.314 ----- -1.409 3.274 0.502
RESID 105 (N): 1.863 0.008 ----- -0.218 -1.821 0.478
RESID 106 (K): 4.018 ----- ----- ----- ----- -0.189
RESID 107 (S): ----- ----- ----- ----- ----- -0.225
DATA CS_STAT_INFO N RMS: 4.433 ppm Count: 98 Average Difference: -1.471 +/- 4.203 ppm
DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 108 Average Difference: 0.025 +/- 0.341 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: 1.405 ppm Count: 95 Average Difference: 0.512 +/- 1.316 ppm
DATA CS_STAT_INFO CB RMS: 1.622 ppm Count: 90 Average Difference: 0.629 +/- 1.504 ppm
DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 99 Average Difference: -0.065 +/- 0.619 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 2 (L): N 120.763 120.763 120.721 0.042
RESID 2 (L): HA 4.481 4.481 4.418 0.063
RESID 2 (L): CA 53.827 53.827 56.033 -2.206
RESID 2 (L): CB 42.229 42.229 40.287 1.942
RESID 2 (L): H 7.874 7.874 8.490 -0.616
RESID 3 (T): N 118.330 118.330 120.882 -2.552
RESID 3 (T): HA 4.469 4.469 4.615 -0.146
RESID 3 (T): CA 61.391 61.391 61.156 0.235
RESID 3 (T): CB 69.496 69.496 69.876 -0.381
RESID 3 (T): H 7.905 7.905 8.466 -0.561
RESID 4 (T): N 122.024 122.024 112.685 9.339
RESID 4 (T): HA 5.246 5.246 4.107 1.139
RESID 4 (T): CA 61.595 61.595 62.941 -1.346
RESID 4 (T): CB 69.027 69.027 68.393 0.634
RESID 4 (T): H 8.504 8.504 7.838 0.666
RESID 5 (I): N 122.667 122.667 126.171 -3.504
RESID 5 (I): HA 4.973 4.973 4.310 0.663
RESID 5 (I): CA 57.971 57.971 60.170 -2.199
RESID 5 (I): CB 41.724 41.724 40.305 1.419
RESID 5 (I): H 8.903 8.903 7.902 1.001
RESID 6 (S): N 123.156 123.156 119.923 3.233
RESID 6 (S): HA 4.785 4.785 4.847 -0.062
RESID 6 (S): H 9.139 9.139 8.455 0.684
RESID 7 (P): HA 4.005 4.005 4.751 -0.746
RESID 7 (P): CA 65.510 65.510 63.245 2.264
RESID 7 (P): CB 30.924 30.924 32.485 -1.561
RESID 8 (H): N 114.319 114.319 115.788 -1.469
RESID 8 (H): HA 3.989 3.989 4.095 -0.106
RESID 8 (H): CA 60.050 60.050 59.325 0.725
RESID 8 (H): CB 28.613 28.613 28.337 0.276
RESID 8 (H): H 8.081 8.081 8.831 -0.750
RESID 9 (D): N 121.300 121.300 121.256 0.044
RESID 9 (D): HA 4.358 4.358 3.829 0.529
RESID 9 (D): CA 56.455 56.455 57.366 -0.911
RESID 9 (D): CB 38.699 38.699 40.371 -1.672
RESID 9 (D): H 7.620 7.620 8.398 -0.778
RESID 10 (A): N 123.991 123.991 121.425 2.566
RESID 10 (A): HA 3.770 3.770 3.922 -0.152
RESID 10 (A): CA 54.331 54.331 55.254 -0.923
RESID 10 (A): CB 17.549 17.549 18.035 -0.486
RESID 10 (A): H 8.808 8.808 7.557 1.251
RESID 11 (Q): N 118.128 118.128 116.889 1.239
RESID 11 (Q): HA 3.991 3.991 4.087 -0.096
RESID 11 (Q): CA 59.521 59.521 58.795 0.726
RESID 11 (Q): CB 27.605 27.605 28.429 -0.824
RESID 11 (Q): H 8.332 8.332 8.670 -0.338
RESID 12 (E): N 119.307 119.307 119.008 0.299
RESID 12 (E): HA 4.023 4.023 4.224 -0.201
RESID 12 (E): CA 58.476 58.476 58.441 0.036
RESID 12 (E): CB 28.532 28.532 30.309 -1.777
RESID 12 (E): H 7.191 7.191 7.674 -0.483
RESID 13 (L): N 120.678 120.678 120.214 0.464
RESID 13 (L): HA 3.880 3.880 3.953 -0.073
RESID 13 (L): CA 56.852 56.852 58.122 -1.270
RESID 13 (L): CB 40.920 40.920 41.088 -0.168
RESID 13 (L): H 7.554 7.554 7.815 -0.261
RESID 14 (I): N 123.021 123.021 118.458 4.563
RESID 14 (I): HA 3.892 3.892 3.867 0.025
RESID 14 (I): CA 63.912 63.912 64.997 -1.085
RESID 14 (I): CB 38.115 38.115 38.069 0.046
RESID 14 (I): H 8.710 8.710 8.512 0.198
RESID 15 (A): N 124.504 124.504 117.915 6.589
RESID 15 (A): HA 4.164 4.164 4.195 -0.031
RESID 15 (A): CA 54.257 54.257 52.929 1.328
RESID 15 (A): CB 17.040 17.040 18.727 -1.688
RESID 15 (A): H 7.758 7.758 8.055 -0.297
RESID 16 (R): N 115.990 115.990 116.962 -0.972
RESID 16 (R): HA 4.385 4.385 4.564 -0.179
RESID 16 (R): CA 55.416 55.416 56.230 -0.814
RESID 16 (R): CB 29.771 29.771 32.030 -2.259
RESID 16 (R): H 7.252 7.252 8.516 -1.264
RESID 17 (G): N 107.981 107.981 105.464 2.517
RESID 17 (G): CA 44.761 44.761 45.355 -0.594
RESID 17 (G): H 7.749 7.749 8.293 -0.544
RESID 18 (A): N 123.914 123.914 126.365 -2.451
RESID 18 (A): HA 4.223 4.223 4.221 0.002
RESID 18 (A): CA 52.270 52.270 52.780 -0.510
RESID 18 (A): CB 18.643 18.643 18.413 0.230
RESID 18 (A): H 7.940 7.940 7.799 0.141
RESID 19 (K): N 119.436 119.436 126.224 -6.788
RESID 19 (K): HA 4.301 4.301 4.568 -0.267
RESID 19 (K): CA 52.818 52.818 54.818 -2.000
RESID 19 (K): CB 32.856 32.856 32.543 0.313
RESID 19 (K): H 7.544 7.544 8.189 -0.645
RESID 20 (L): N 127.401 127.401 127.495 -0.094
RESID 20 (L): HA 5.100 5.100 4.836 0.264
RESID 20 (L): CA 52.314 52.314 54.366 -2.052
RESID 20 (L): CB 43.235 43.235 44.451 -1.216
RESID 20 (L): H 8.727 8.727 7.989 0.738
RESID 21 (I): N 128.186 128.186 122.774 5.412
RESID 21 (I): HA 4.549 4.549 4.475 0.074
RESID 21 (I): CA 59.589 59.589 58.297 1.292
RESID 21 (I): CB 38.559 38.559 40.892 -2.333
RESID 21 (I): H 9.356 9.356 9.172 0.184
RESID 22 (D): N 129.968 129.968 122.996 6.972
RESID 22 (D): HA 3.809 3.809 5.048 -1.239
RESID 22 (D): CA 51.435 51.435 53.276 -1.841
RESID 22 (D): CB 42.103 42.103 41.692 0.411
RESID 22 (D): H 8.589 8.589 8.400 0.189
RESID 23 (I): N 116.266 116.266 120.222 -3.956
RESID 23 (I): HA 5.229 5.229 4.883 0.346
RESID 23 (I): CA 59.374 59.374 59.754 -0.380
RESID 23 (I): CB 37.327 37.327 36.918 0.409
RESID 23 (I): H 7.842 7.842 8.774 -0.932
RESID 24 (R): N 125.001 125.001 119.913 5.088
RESID 24 (R): HA 4.169 4.169 4.614 -0.445
RESID 24 (R): CA 55.943 55.943 55.751 0.192
RESID 24 (R): CB 30.135 30.135 32.178 -2.043
RESID 24 (R): H 8.195 8.195 8.701 -0.506
RESID 25 (D): N 112.839 112.839 117.731 -4.892
RESID 25 (D): HA 4.537 4.537 4.704 -0.167
RESID 25 (D): CA 53.870 53.870 53.527 0.343
RESID 25 (D): CB 41.327 41.327 43.086 -1.759
RESID 25 (D): H 7.625 7.625 8.117 -0.492
RESID 26 (A): N 122.145 122.145 120.743 1.402
RESID 26 (A): HA 3.931 3.931 4.542 -0.611
RESID 26 (A): CA 54.931 54.931 52.898 2.033
RESID 26 (A): CB 17.520 17.520 20.683 -3.163
RESID 26 (A): H 8.730 8.730 8.402 0.328
RESID 27 (D): N 115.380 115.380 120.061 -4.681
RESID 27 (D): HA 4.299 4.299 4.232 0.067
RESID 27 (D): CA 56.451 56.451 57.585 -1.134
RESID 27 (D): CB 39.174 39.174 40.177 -1.003
RESID 27 (D): H 8.686 8.686 8.277 0.409
RESID 28 (E): N 120.081 120.081 119.305 0.776
RESID 28 (E): HA 4.086 4.086 4.009 0.077
RESID 28 (E): CA 58.326 58.326 58.780 -0.454
RESID 28 (E): CB 28.689 28.689 28.737 -0.048
RESID 28 (E): H 7.397 7.397 8.529 -1.132
RESID 29 (Y): N 121.205 121.205 119.895 1.310
RESID 29 (Y): HA 4.083 4.083 4.297 -0.214
RESID 29 (Y): CA 60.378 60.378 60.640 -0.262
RESID 29 (Y): CB 38.699 38.699 38.076 0.623
RESID 29 (Y): H 7.488 7.488 8.038 -0.550
RESID 30 (L): N 118.828 118.828 118.091 0.737
RESID 30 (L): HA 3.909 3.909 4.034 -0.125
RESID 30 (L): CA 56.348 56.348 57.248 -0.900
RESID 30 (L): CB 41.240 41.240 42.124 -0.884
RESID 30 (L): H 8.200 8.200 7.613 0.587
RESID 31 (R): N 118.220 118.220 116.748 1.472
RESID 31 (R): HA 4.101 4.101 4.097 0.004
RESID 31 (R): CA 58.365 58.365 58.737 -0.372
RESID 31 (R): CB 30.196 30.196 30.443 -0.247
RESID 31 (R): H 7.108 7.108 7.641 -0.533
RESID 32 (E): N 117.980 117.980 115.289 2.691
RESID 32 (E): HA 4.885 4.885 4.705 0.180
RESID 32 (E): CA 55.339 55.339 55.396 -0.057
RESID 32 (E): CB 31.698 31.698 32.213 -0.515
RESID 32 (E): H 7.495 7.495 7.822 -0.327
RESID 33 (H): N 118.257 118.257 117.021 1.236
RESID 33 (H): HA 4.552 4.552 4.490 0.062
RESID 33 (H): CA 53.766 53.766 55.263 -1.496
RESID 33 (H): CB 29.940 29.940 32.236 -2.296
RESID 33 (H): H 8.274 8.274 8.300 -0.026
RESID 34 (I): N 127.809 127.809 115.392 12.417
RESID 34 (I): HA 3.946 3.946 3.953 -0.007
RESID 34 (I): CA 59.682 59.682 59.764 -0.082
RESID 34 (I): CB 37.959 37.959 41.358 -3.400
RESID 34 (I): H 9.984 9.984 7.555 2.429
RESID 35 (P): HA 4.196 4.196 3.797 0.399
RESID 36 (E): N 114.414 114.414 118.672 -4.258
RESID 36 (E): HA 4.087 4.087 3.731 0.356
RESID 36 (E): CA 57.861 57.861 57.132 0.730
RESID 36 (E): CB 28.091 28.091 29.366 -1.275
RESID 36 (E): H 8.557 8.557 8.114 0.443
RESID 37 (A): N 122.882 122.882 124.739 -1.857
RESID 37 (A): HA 4.467 4.467 5.125 -0.658
RESID 37 (A): CA 51.978 51.978 51.445 0.533
RESID 37 (A): CB 20.438 20.438 22.428 -1.990
RESID 37 (A): H 8.098 8.098 7.923 0.175
RESID 38 (D): N 124.471 124.471 118.413 6.058
RESID 38 (D): HA 4.843 4.843 5.080 -0.237
RESID 38 (D): CA 52.614 52.614 52.398 0.216
RESID 38 (D): CB 44.402 44.402 44.488 -0.086
RESID 38 (D): H 8.988 8.988 8.362 0.626
RESID 39 (L): N 123.936 123.936 121.968 1.968
RESID 39 (L): HA 4.328 4.328 5.108 -0.780
RESID 39 (L): CA 53.846 53.846 53.497 0.349
RESID 39 (L): CB 41.220 41.220 41.983 -0.763
RESID 39 (L): H 8.115 8.115 8.262 -0.147
RESID 40 (A): N 131.297 131.297 129.650 1.647
RESID 40 (A): HA 4.407 4.407 4.612 -0.205
RESID 40 (A): CA 48.784 48.784 50.744 -1.960
RESID 40 (A): CB 17.979 17.979 19.528 -1.549
RESID 40 (A): H 8.655 8.655 8.383 0.272
RESID 41 (P): HA 4.104 4.104 4.711 -0.607
RESID 41 (P): CA 61.391 61.391 62.111 -0.720
RESID 41 (P): CB 32.097 32.097 32.824 -0.727
RESID 42 (L): N 125.573 125.573 122.019 3.554
RESID 42 (L): HA 3.871 3.871 3.934 -0.063
RESID 42 (L): CA 57.861 57.861 57.657 0.204
RESID 42 (L): CB 40.826 40.826 41.196 -0.370
RESID 42 (L): H 8.292 8.292 8.746 -0.454
RESID 43 (S): N 110.669 110.669 113.754 -3.085
RESID 43 (S): HA 4.144 4.144 4.300 -0.156
RESID 43 (S): CA 60.497 60.497 60.918 -0.421
RESID 43 (S): CB 61.416 61.416 62.805 -1.389
RESID 43 (S): H 8.434 8.434 8.338 0.096
RESID 44 (V): N 123.933 123.933 116.644 7.289
RESID 44 (V): HA 3.824 3.824 4.171 -0.347
RESID 44 (V): CA 64.924 64.924 64.168 0.756
RESID 44 (V): CB 31.135 31.135 32.638 -1.503
RESID 44 (V): H 7.156 7.156 8.263 -1.107
RESID 45 (L): N 121.150 121.150 121.537 -0.387
RESID 45 (L): HA 3.823 3.823 3.895 -0.072
RESID 45 (L): CA 56.852 56.852 58.695 -1.843
RESID 45 (L): CB 40.798 40.798 41.236 -0.438
RESID 45 (L): H 7.979 7.979 8.457 -0.478
RESID 46 (E): N 116.256 116.256 115.138 1.118
RESID 46 (E): HA 3.808 3.808 4.053 -0.245
RESID 46 (E): CA 58.365 58.365 58.733 -0.367
RESID 46 (E): CB 29.624 29.624 29.503 0.121
RESID 46 (E): H 8.492 8.492 7.689 0.803
RESID 47 (Q): N 117.261 117.261 117.050 0.211
RESID 47 (Q): HA 4.279 4.279 4.261 0.018
RESID 47 (Q): CA 56.852 56.852 57.701 -0.849
RESID 47 (Q): CB 29.119 29.119 29.397 -0.278
RESID 47 (Q): H 7.407 7.407 7.916 -0.509
RESID 48 (S): N 111.726 111.726 111.322 0.404
RESID 48 (S): HA 4.554 4.554 4.587 -0.033
RESID 48 (S): CA 57.956 57.956 58.332 -0.376
RESID 48 (S): CB 63.912 63.912 65.465 -1.553
RESID 48 (S): H 8.561 8.561 8.641 -0.080
RESID 49 (G): N 111.545 111.545 108.488 3.057
RESID 49 (G): CA 43.894 43.894 44.395 -0.501
RESID 49 (G): H 7.836 7.836 7.451 0.385
RESID 50 (L): N 121.541 121.541 124.950 -3.409
RESID 50 (L): HA 4.239 4.239 4.443 -0.204
RESID 50 (L): CA 51.985 51.985 54.416 -2.431
RESID 50 (L): CB 42.674 42.674 41.257 1.417
RESID 50 (L): H 8.546 8.546 8.323 0.223
RESID 51 (P): HA 4.342 4.342 4.634 -0.292
RESID 51 (P): CB 31.639 31.639 32.765 -1.126
RESID 52 (A): N 127.008 127.008 121.730 5.278
RESID 52 (A): HA 3.849 3.849 4.197 -0.347
RESID 52 (A): CA 54.883 54.883 54.693 0.190
RESID 52 (A): CB 17.715 17.715 18.600 -0.885
RESID 52 (A): H 8.538 8.538 8.333 0.205
RESID 53 (K): N 114.535 114.535 118.121 -3.586
RESID 53 (K): HA 4.139 4.139 4.109 0.030
RESID 53 (K): CA 56.852 56.852 58.666 -1.814
RESID 53 (K): CB 31.386 31.386 31.536 -0.150
RESID 53 (K): H 8.326 8.326 8.456 -0.130
RESID 54 (L): N 118.515 118.515 117.895 0.620
RESID 54 (L): HA 4.297 4.297 4.533 -0.236
RESID 54 (L): CA 53.485 53.485 53.535 -0.050
RESID 54 (L): CB 40.857 40.857 39.151 1.706
RESID 54 (L): H 7.745 7.745 7.988 -0.243
RESID 55 (R): N 117.612 117.612 118.556 -0.944
RESID 55 (R): HA 3.979 3.979 4.341 -0.362
RESID 55 (R): CA 56.949 56.949 55.619 1.330
RESID 55 (R): CB 28.613 28.613 30.529 -1.916
RESID 55 (R): H 6.938 6.938 7.463 -0.525
RESID 56 (H): N 123.269 123.269 121.226 2.043
RESID 56 (H): HA 4.614 4.614 4.285 0.329
RESID 56 (H): CA 54.879 54.879 57.493 -2.614
RESID 56 (H): CB 32.648 32.648 30.620 2.028
RESID 56 (H): H 7.237 7.237 8.118 -0.881
RESID 57 (E): N 120.895 120.895 120.994 -0.099
RESID 57 (E): HA 4.036 4.036 3.876 0.160
RESID 57 (E): CA 58.871 58.871 58.940 -0.069
RESID 57 (E): CB 29.158 29.158 29.761 -0.603
RESID 57 (E): H 7.625 7.625 8.016 -0.391
RESID 58 (Q): N 118.664 118.664 116.851 1.813
RESID 58 (Q): HA 5.425 5.425 4.590 0.835
RESID 58 (Q): CA 54.910 54.910 56.098 -1.188
RESID 58 (Q): CB 32.285 32.285 29.928 2.357
RESID 58 (Q): H 8.336 8.336 7.851 0.485
RESID 59 (I): N 123.505 123.505 119.831 3.674
RESID 59 (I): HA 4.523 4.523 4.810 -0.287
RESID 59 (I): CA 58.869 58.869 58.846 0.022
RESID 59 (I): CB 42.332 42.332 42.285 0.047
RESID 59 (I): H 8.687 8.687 8.651 0.036
RESID 60 (I): N 126.464 126.464 119.114 7.350
RESID 60 (I): HA 4.996 4.996 4.723 0.273
RESID 60 (I): CA 57.357 57.357 59.538 -2.180
RESID 60 (I): CB 39.140 39.140 42.452 -3.312
RESID 60 (I): H 9.005 9.005 8.409 0.596
RESID 61 (F): N 124.441 124.441 122.311 2.130
RESID 61 (F): HA 5.792 5.792 5.415 0.377
RESID 61 (F): CA 56.178 56.178 56.267 -0.089
RESID 61 (F): CB 42.879 42.879 42.438 0.441
RESID 61 (F): H 8.933 8.933 9.395 -0.462
RESID 62 (H): N 117.494 117.494 118.631 -1.137
RESID 62 (H): HA 5.930 5.930 5.281 0.649
RESID 62 (H): CA 53.322 53.322 54.788 -1.466
RESID 62 (H): CB 35.673 35.673 33.492 2.181
RESID 62 (H): H 9.191 9.191 9.102 0.089
RESID 63 (C): N 120.220 120.220 117.317 2.903
RESID 63 (C): HA 5.032 5.032 4.634 0.398
RESID 63 (C): CA 56.131 56.131 56.230 -0.099
RESID 63 (C): CB 28.109 28.109 30.890 -2.780
RESID 63 (C): H 8.131 8.131 8.651 -0.520
RESID 65 (A): N 119.272 119.272 119.189 0.083
RESID 65 (A): HA 5.088 5.088 4.571 0.517
RESID 65 (A): CA 49.793 49.793 52.339 -2.546
RESID 65 (A): CB 19.775 19.775 19.062 0.713
RESID 65 (A): H 8.972 8.972 7.807 1.165
RESID 66 (G): N 113.296 113.296 108.754 4.542
RESID 66 (G): CA 44.934 44.934 45.654 -0.720
RESID 66 (G): H 8.737 8.737 7.991 0.746
RESID 67 (K): N 121.300 121.300 119.824 1.476
RESID 67 (K): HA 4.208 4.208 3.999 0.209
RESID 67 (K): CA 58.400 58.400 57.477 0.923
RESID 67 (K): H 8.169 8.169 7.899 0.270
RESID 68 (R): N 126.092 126.092 116.342 9.750
RESID 68 (R): HA 4.200 4.200 4.113 0.087
RESID 68 (R): H 9.067 9.067 7.720 1.347
RESID 69 (T): N 117.153 117.153 109.624 7.529
RESID 69 (T): HA 3.576 3.576 3.975 -0.399
RESID 69 (T): CA 65.397 65.397 65.097 0.300
RESID 69 (T): CB 66.938 66.938 68.529 -1.591
RESID 69 (T): H 10.147 10.147 8.275 1.872
RESID 70 (S): N 113.686 113.686 112.693 0.993
RESID 70 (S): HA 4.126 4.126 4.399 -0.273
RESID 70 (S): CA 61.391 61.391 59.078 2.313
RESID 70 (S): CB 65.425 65.425 62.970 2.455
RESID 70 (S): H 7.347 7.347 7.562 -0.215
RESID 71 (N): N 118.257 118.257 119.597 -1.340
RESID 71 (N): HA 4.191 4.191 4.724 -0.533
RESID 71 (N): CA 54.596 54.596 54.160 0.436
RESID 71 (N): CB 38.391 38.391 39.528 -1.137
RESID 71 (N): H 7.863 7.863 8.551 -0.688
RESID 72 (N): N 115.529 115.529 115.316 0.213
RESID 72 (N): HA 5.126 5.126 4.822 0.304
RESID 72 (N): CA 52.343 52.343 53.109 -0.766
RESID 72 (N): CB 39.165 39.165 38.134 1.031
RESID 72 (N): H 7.252 7.252 7.554 -0.302
RESID 73 (A): N 125.388 125.388 123.609 1.779
RESID 73 (A): HA 3.706 3.706 3.921 -0.215
RESID 73 (A): CA 56.348 56.348 54.995 1.353
RESID 73 (A): CB 18.528 18.528 18.148 0.380
RESID 73 (A): H 7.102 7.102 8.093 -0.991
RESID 74 (D): N 115.501 115.501 118.322 -2.821
RESID 74 (D): HA 4.218 4.218 4.364 -0.146
RESID 74 (D): CA 55.844 55.844 57.559 -1.715
RESID 74 (D): CB 38.699 38.699 40.454 -1.755
RESID 74 (D): H 8.365 8.365 8.442 -0.077
RESID 75 (K): N 122.469 122.469 119.623 2.846
RESID 75 (K): HA 4.028 4.028 4.043 -0.015
RESID 75 (K): CA 57.861 57.861 58.611 -0.750
RESID 75 (K): CB 31.660 31.660 32.085 -0.425
RESID 75 (K): H 7.570 7.570 7.808 -0.238
RESID 76 (L): N 119.196 119.196 118.808 0.388
RESID 76 (L): HA 3.540 3.540 3.569 -0.029
RESID 76 (L): CA 56.852 56.852 57.898 -1.046
RESID 76 (L): CB 39.239 39.239 40.586 -1.347
RESID 76 (L): H 8.069 8.069 7.680 0.389
RESID 77 (A): N 120.302 120.302 122.150 -1.848
RESID 77 (A): HA 3.973 3.973 4.051 -0.078
RESID 77 (A): CA 53.792 53.792 54.598 -0.806
RESID 77 (A): CB 17.353 17.353 18.248 -0.895
RESID 77 (A): H 8.062 8.062 7.764 0.298
RESID 78 (A): N 119.602 119.602 121.082 -1.480
RESID 78 (A): HA 4.138 4.138 4.020 0.118
RESID 78 (A): CA 54.049 54.049 54.512 -0.463
RESID 78 (A): CB 17.520 17.520 18.208 -0.688
RESID 78 (A): H 7.272 7.272 7.633 -0.361
RESID 79 (I): N 118.809 118.809 118.538 0.271
RESID 79 (I): HA 3.799 3.799 3.761 0.038
RESID 79 (I): CA 63.614 63.614 64.765 -1.151
RESID 79 (I): CB 38.422 38.422 38.460 -0.038
RESID 79 (I): H 8.170 8.170 8.181 -0.011
RESID 80 (A): N 118.736 118.736 120.840 -2.104
RESID 80 (A): HA 4.443 4.443 4.643 -0.200
RESID 80 (A): CA 50.801 50.801 50.587 0.214
RESID 80 (A): CB 19.612 19.612 18.400 1.212
RESID 80 (A): H 7.853 7.853 7.715 0.138
RESID 81 (A): N 124.485 124.485 123.897 0.588
RESID 81 (A): HA 4.443 4.443 5.111 -0.668
RESID 81 (A): CA 51.305 51.305 49.840 1.465
RESID 81 (A): CB 16.511 16.511 19.221 -2.710
RESID 81 (A): H 7.190 7.190 7.741 -0.551
RESID 83 (A): N 128.367 128.367 123.821 4.546
RESID 83 (A): HA 4.130 4.130 4.035 0.095
RESID 83 (A): CA 52.314 52.314 52.707 -0.393
RESID 83 (A): CB 19.001 19.001 19.356 -0.355
RESID 83 (A): H 8.472 8.472 7.689 0.783
RESID 84 (E): N 122.108 122.108 120.997 1.111
RESID 84 (E): HA 4.224 4.224 4.132 0.092
RESID 84 (E): CA 55.937 55.937 56.513 -0.576
RESID 84 (E): CB 30.213 30.213 29.512 0.700
RESID 84 (E): H 8.101 8.101 8.454 -0.353
RESID 85 (I): N 122.808 122.808 123.787 -0.979
RESID 85 (I): HA 5.226 5.226 4.726 0.500
RESID 85 (I): CA 58.365 58.365 58.674 -0.309
RESID 85 (I): CB 39.707 39.707 40.853 -1.147
RESID 85 (I): H 7.839 7.839 8.046 -0.207
RESID 86 (F): N 122.937 122.937 121.789 1.148
RESID 86 (F): HA 5.393 5.393 4.843 0.550
RESID 86 (F): CA 54.509 54.509 55.943 -1.434
RESID 86 (F): CB 42.878 42.878 42.540 0.338
RESID 86 (F): H 8.986 8.986 7.851 1.135
RESID 87 (L): N 120.712 120.712 119.695 1.017
RESID 87 (L): HA 5.302 5.302 5.394 -0.092
RESID 87 (L): CA 51.810 51.810 53.530 -1.720
RESID 87 (L): CB 42.059 42.059 44.226 -2.167
RESID 87 (L): H 8.789 8.789 8.715 0.074
RESID 88 (L): N 125.020 125.020 126.664 -1.644
RESID 88 (L): HA 4.434 4.434 4.309 0.125
RESID 88 (L): CA 54.331 54.331 55.077 -0.746
RESID 88 (L): CB 42.648 42.648 40.252 2.396
RESID 88 (L): H 8.227 8.227 8.906 -0.679
RESID 89 (E): N 136.369 136.369 119.330 17.039
RESID 89 (E): HA 3.881 3.881 4.086 -0.205
RESID 89 (E): H 9.343 9.343 8.506 0.837
RESID 90 (D): N 120.709 120.709 119.352 1.357
RESID 90 (D): HA 4.175 4.175 4.486 -0.311
RESID 90 (D): H 9.022 9.022 8.085 0.937
RESID 91 (G): N 105.049 105.049 107.109 -2.060
RESID 91 (G): CA 46.263 46.263 44.818 1.445
RESID 91 (G): H 7.858 7.858 8.873 -1.015
RESID 92 (I): N 122.127 122.127 118.667 3.460
RESID 92 (I): HA 3.888 3.888 3.756 0.132
RESID 92 (I): CA 61.900 61.900 62.700 -0.800
RESID 92 (I): CB 37.243 37.243 37.434 -0.191
RESID 92 (I): H 8.076 8.076 8.138 -0.062
RESID 93 (D): N 127.038 127.038 119.068 7.970
RESID 93 (D): HA 4.443 4.443 4.728 -0.285
RESID 93 (D): CA 57.357 57.357 54.386 2.971
RESID 93 (D): CB 38.194 38.194 41.433 -3.239
RESID 93 (D): H 9.089 9.089 8.585 0.504
RESID 94 (G): N 111.411 111.411 107.868 3.543
RESID 94 (G): CA 44.750 44.750 45.807 -1.057
RESID 94 (G): H 8.046 8.046 8.050 -0.004
RESID 95 (W): N 127.574 127.574 122.690 4.884
RESID 95 (W): HA 3.798 3.798 4.191 -0.393
RESID 95 (W): CA 60.852 60.852 60.281 0.572
RESID 95 (W): CB 28.663 28.663 29.425 -0.762
RESID 95 (W): H 7.918 7.918 8.303 -0.385
RESID 96 (K): N 117.374 117.374 118.359 -0.985
RESID 96 (K): HA 4.079 4.079 3.732 0.347
RESID 96 (K): CA 59.091 59.091 59.066 0.025
RESID 96 (K): CB 31.623 31.623 32.016 -0.393
RESID 96 (K): H 8.625 8.625 8.193 0.432
RESID 97 (K): N 123.490 123.490 119.595 3.895
RESID 97 (K): HA 4.021 4.021 4.011 0.010
RESID 97 (K): CA 58.787 58.787 58.944 -0.157
RESID 97 (K): CB 31.542 31.542 31.877 -0.335
RESID 97 (K): H 8.233 8.233 7.410 0.823
RESID 98 (A): N 120.321 120.321 119.764 0.557
RESID 98 (A): HA 4.246 4.246 4.180 0.066
RESID 98 (A): CA 51.305 51.305 53.120 -1.815
RESID 98 (A): CB 17.744 17.744 19.371 -1.627
RESID 98 (A): H 7.480 7.480 7.778 -0.298
RESID 99 (G): N 106.984 106.984 104.772 2.212
RESID 99 (G): CA 44.246 44.246 44.573 -0.327
RESID 99 (G): H 7.866 7.866 7.230 0.636
RESID 100 (L): N 122.993 122.993 120.634 2.359
RESID 100 (L): HA 4.277 4.277 4.431 -0.154
RESID 100 (L): CA 52.314 52.314 50.775 1.539
RESID 100 (L): CB 36.704 36.704 42.104 -5.400
RESID 100 (L): H 6.943 6.943 7.021 -0.078
RESID 101 (P): HA 4.547 4.547 4.506 0.041
RESID 101 (P): CB 32.097 32.097 31.900 0.197
RESID 102 (V): N 111.514 111.514 117.433 -5.919
RESID 102 (V): HA 4.455 4.455 4.410 0.045
RESID 102 (V): CA 58.869 58.869 61.124 -2.255
RESID 102 (V): CB 35.351 35.351 32.988 2.363
RESID 102 (V): H 7.964 7.964 8.023 -0.059
RESID 103 (A): N 126.676 126.676 124.188 2.488
RESID 103 (A): HA 4.528 4.528 4.288 0.240
RESID 103 (A): CA 49.793 49.793 51.431 -1.638
RESID 103 (A): CB 18.589 18.589 17.240 1.349
RESID 103 (A): H 8.933 8.933 8.544 0.389
RESID 104 (V): N 120.800 120.800 118.086 2.714
RESID 104 (V): HA 4.520 4.520 4.465 0.055
RESID 104 (V): CA 59.374 59.374 61.176 -1.802
RESID 104 (V): CB 33.884 33.884 30.150 3.734
RESID 104 (V): H 8.195 8.195 7.922 0.273
RESID 105 (N): N 123.826 123.826 125.248 -1.422
RESID 105 (N): HA 4.731 4.731 4.386 0.345
RESID 105 (N): CA 53.200 53.200 53.877 -0.677
RESID 105 (N): CB 37.959 37.959 38.675 -0.716
RESID 105 (N): H 8.119 8.119 8.142 -0.023
RESID 106 (K): N 123.804 123.804 123.551 0.253
RESID 106 (K): H 8.340 8.340 8.382 -0.042
RESID 107 (S): H 8.126 8.126 8.446 -0.320
N HA C CA CB H
RESID 3 (T): -2.552 -0.146 ----- 0.235 -0.381 -0.561
RESID 4 (T): 9.339 1.139 ----- -1.346 0.634 0.666
RESID 5 (I): -3.504 0.663 ----- -2.199 1.419 1.001
RESID 6 (S): 3.233 -0.062 ----- ----- ----- 0.684
RESID 7 (P): ----- -0.746 ----- 2.264 -1.561 -----
RESID 8 (H): -1.469 -0.106 ----- 0.725 0.276 -0.750
RESID 9 (D): 0.044 0.529 ----- -0.911 -1.672 -0.778
RESID 10 (A): 2.566 -0.152 ----- -0.923 -0.486 1.251
RESID 11 (Q): 1.239 -0.096 ----- 0.726 -0.824 -0.338
RESID 12 (E): 0.299 -0.201 ----- 0.036 -1.777 -0.483
RESID 13 (L): 0.464 -0.073 ----- -1.270 -0.168 -0.261
RESID 14 (I): 4.563 0.025 ----- -1.085 0.046 0.198
RESID 15 (A): 6.589 -0.031 ----- 1.328 -1.688 -0.297
RESID 16 (R): -0.972 -0.179 ----- -0.814 -2.259 -1.264
RESID 17 (G): 2.517 ----- ----- -0.594 ----- -0.544
RESID 18 (A): -2.451 0.002 ----- -0.510 0.230 0.141
RESID 19 (K): -6.788 -0.267 ----- -2.000 0.313 -0.645
RESID 20 (L): -0.094 0.264 ----- -2.052 -1.216 0.738
RESID 21 (I): 5.412 0.074 ----- 1.292 -2.333 0.184
RESID 22 (D): 6.972 -1.239 ----- -1.841 0.411 0.189
RESID 23 (I): -3.956 0.346 ----- -0.380 0.409 -0.932
RESID 24 (R): 5.088 -0.445 ----- 0.192 -2.043 -0.506
RESID 25 (D): -4.892 -0.167 ----- 0.343 -1.759 -0.492
RESID 26 (A): 1.402 -0.611 ----- 2.033 -3.163 0.328
RESID 27 (D): -4.681 0.067 ----- -1.134 -1.003 0.409
RESID 28 (E): 0.776 0.077 ----- -0.454 -0.048 -1.132
RESID 29 (Y): 1.310 -0.214 ----- -0.262 0.623 -0.550
RESID 30 (L): 0.737 -0.125 ----- -0.900 -0.884 0.587
RESID 31 (R): 1.472 0.004 ----- -0.372 -0.247 -0.533
RESID 32 (E): 2.691 0.180 ----- -0.057 -0.515 -0.327
RESID 33 (H): 1.236 0.062 ----- -1.496 -2.296 -0.026
RESID 34 (I): 12.417 -0.007 ----- -0.082 -3.400 2.429
RESID 35 (P): ----- 0.399 ----- ----- ----- -----
RESID 36 (E): -4.258 0.356 ----- 0.730 -1.275 0.443
RESID 37 (A): -1.857 -0.658 ----- 0.533 -1.990 0.175
RESID 38 (D): 6.058 -0.237 ----- 0.216 -0.086 0.626
RESID 39 (L): 1.968 -0.780 ----- 0.349 -0.763 -0.147
RESID 40 (A): 1.647 -0.205 ----- -1.960 -1.549 0.272
RESID 41 (P): ----- -0.607 ----- -0.720 -0.727 -----
RESID 42 (L): 3.554 -0.063 ----- 0.204 -0.370 -0.454
RESID 43 (S): -3.085 -0.156 ----- -0.421 -1.389 0.096
RESID 44 (V): 7.289 -0.347 ----- 0.756 -1.503 -1.107
RESID 45 (L): -0.387 -0.072 ----- -1.843 -0.438 -0.478
RESID 46 (E): 1.118 -0.245 ----- -0.367 0.121 0.803
RESID 47 (Q): 0.211 0.018 ----- -0.849 -0.278 -0.509
RESID 48 (S): 0.404 -0.033 ----- -0.376 -1.553 -0.080
RESID 49 (G): 3.057 ----- ----- -0.501 ----- 0.385
RESID 50 (L): -3.409 -0.204 ----- -2.431 1.417 0.223
RESID 51 (P): ----- -0.292 ----- ----- -1.126 -----
RESID 52 (A): 5.278 -0.347 ----- 0.190 -0.885 0.205
RESID 53 (K): -3.586 0.030 ----- -1.814 -0.150 -0.130
RESID 54 (L): 0.620 -0.236 ----- -0.050 1.706 -0.243
RESID 55 (R): -0.944 -0.362 ----- 1.330 -1.916 -0.525
RESID 56 (H): 2.043 0.329 ----- -2.614 2.028 -0.881
RESID 57 (E): -0.099 0.160 ----- -0.069 -0.603 -0.391
RESID 58 (Q): 1.813 0.835 ----- -1.188 2.357 0.485
RESID 59 (I): 3.674 -0.287 ----- 0.022 0.047 0.036
RESID 60 (I): 7.350 0.273 ----- -2.180 -3.312 0.596
RESID 61 (F): 2.130 0.377 ----- -0.089 0.441 -0.462
RESID 62 (H): -1.137 0.649 ----- -1.466 2.181 0.089
RESID 63 (C): 2.903 0.398 ----- -0.099 -2.780 -0.520
RESID 65 (A): 0.083 0.517 ----- -2.546 0.713 1.165
RESID 66 (G): 4.542 ----- ----- -0.720 ----- 0.746
RESID 67 (K): 1.476 0.209 ----- 0.923 ----- 0.270
RESID 68 (R): 9.750 0.087 ----- ----- ----- 1.347
RESID 69 (T): 7.529 -0.399 ----- 0.300 -1.591 1.872
RESID 70 (S): 0.993 -0.273 ----- 2.313 2.455 -0.215
RESID 71 (N): -1.340 -0.533 ----- 0.436 -1.137 -0.688
RESID 72 (N): 0.213 0.304 ----- -0.766 1.031 -0.302
RESID 73 (A): 1.779 -0.215 ----- 1.353 0.380 -0.991
RESID 74 (D): -2.821 -0.146 ----- -1.715 -1.755 -0.077
RESID 75 (K): 2.846 -0.015 ----- -0.750 -0.425 -0.238
RESID 76 (L): 0.388 -0.029 ----- -1.046 -1.347 0.389
RESID 77 (A): -1.848 -0.078 ----- -0.806 -0.895 0.298
RESID 78 (A): -1.480 0.118 ----- -0.463 -0.688 -0.361
RESID 79 (I): 0.271 0.038 ----- -1.151 -0.038 -0.011
RESID 80 (A): -2.104 -0.200 ----- 0.214 1.212 0.138
RESID 81 (A): 0.588 -0.668 ----- 1.465 -2.710 -0.551
RESID 83 (A): 4.546 0.095 ----- -0.393 -0.355 0.783
RESID 84 (E): 1.111 0.092 ----- -0.576 0.700 -0.353
RESID 85 (I): -0.979 0.500 ----- -0.309 -1.147 -0.207
RESID 86 (F): 1.148 0.550 ----- -1.434 0.338 1.135
RESID 87 (L): 1.017 -0.092 ----- -1.720 -2.167 0.074
RESID 88 (L): -1.644 0.125 ----- -0.746 2.396 -0.679
RESID 89 (E): 17.039 -0.205 ----- ----- ----- 0.837
RESID 90 (D): 1.357 -0.311 ----- ----- ----- 0.937
RESID 91 (G): -2.060 ----- ----- 1.445 ----- -1.015
RESID 92 (I): 3.460 0.132 ----- -0.800 -0.191 -0.062
RESID 93 (D): 7.970 -0.285 ----- 2.971 -3.239 0.504
RESID 94 (G): 3.543 ----- ----- -1.057 ----- -0.004
RESID 95 (W): 4.884 -0.393 ----- 0.572 -0.762 -0.385
RESID 96 (K): -0.985 0.347 ----- 0.025 -0.393 0.432
RESID 97 (K): 3.895 0.010 ----- -0.157 -0.335 0.823
RESID 98 (A): 0.557 0.066 ----- -1.815 -1.627 -0.298
RESID 99 (G): 2.212 ----- ----- -0.327 ----- 0.636
RESID 100 (L): 2.359 -0.154 ----- 1.539 -5.400 -0.078
RESID 101 (P): ----- 0.041 ----- ----- 0.197 -----
RESID 102 (V): -5.919 0.045 ----- -2.255 2.363 -0.059
RESID 103 (A): 2.488 0.240 ----- -1.638 1.349 0.389
RESID 104 (V): 2.714 0.055 ----- -1.802 3.734 0.273
RESID 105 (N): -1.422 0.345 ----- -0.677 -0.716 -0.023
RESID 106 (K): 0.253 ----- ----- ----- ----- -0.042
RESID 107 (S): ----- ----- ----- ----- ----- -0.320
DATA CS_STAT_INFO N RMS: 4.042 ppm Count: 98 Average Difference: -1.427 +/- 3.801 ppm
DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 108 Average Difference: 0.009 +/- 0.353 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: 1.240 ppm Count: 95 Average Difference: 0.427 +/- 1.170 ppm
DATA CS_STAT_INFO CB RMS: 1.607 ppm Count: 90 Average Difference: 0.510 +/- 1.533 ppm
DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 99 Average Difference: -0.024 +/- 0.650 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 2 (L): N 120.763 120.763 120.673 0.090
RESID 2 (L): HA 4.481 4.481 4.608 -0.127
RESID 2 (L): CA 53.827 53.827 54.971 -1.144
RESID 2 (L): CB 42.229 42.229 42.823 -0.594
RESID 2 (L): H 7.874 7.874 8.416 -0.542
RESID 3 (T): N 118.330 118.330 114.250 4.080
RESID 3 (T): HA 4.469 4.469 4.527 -0.058
RESID 3 (T): CA 61.391 61.391 62.069 -0.678
RESID 3 (T): CB 69.496 69.496 69.210 0.286
RESID 3 (T): H 7.905 7.905 7.877 0.028
RESID 4 (T): N 122.024 122.024 113.065 8.959
RESID 4 (T): HA 5.246 5.246 4.091 1.155
RESID 4 (T): CA 61.595 61.595 63.502 -1.907
RESID 4 (T): CB 69.027 69.027 67.781 1.246
RESID 4 (T): H 8.504 8.504 7.894 0.610
RESID 5 (I): N 122.667 122.667 126.095 -3.428
RESID 5 (I): HA 4.973 4.973 4.538 0.435
RESID 5 (I): CA 57.971 57.971 59.133 -1.162
RESID 5 (I): CB 41.724 41.724 40.928 0.796
RESID 5 (I): H 8.903 8.903 8.048 0.855
RESID 6 (S): N 123.156 123.156 117.767 5.389
RESID 6 (S): HA 4.785 4.785 5.852 -1.067
RESID 6 (S): H 9.139 9.139 8.438 0.701
RESID 7 (P): HA 4.005 4.005 4.449 -0.444
RESID 7 (P): CA 65.510 65.510 62.767 2.743
RESID 7 (P): CB 30.924 30.924 32.425 -1.501
RESID 8 (H): N 114.319 114.319 116.697 -2.378
RESID 8 (H): HA 3.989 3.989 4.208 -0.219
RESID 8 (H): CA 60.050 60.050 58.299 1.751
RESID 8 (H): CB 28.613 28.613 29.378 -0.765
RESID 8 (H): H 8.081 8.081 8.904 -0.823
RESID 9 (D): N 121.300 121.300 119.970 1.330
RESID 9 (D): HA 4.358 4.358 4.487 -0.129
RESID 9 (D): CA 56.455 56.455 56.823 -0.368
RESID 9 (D): CB 38.699 38.699 41.305 -2.606
RESID 9 (D): H 7.620 7.620 8.051 -0.431
RESID 10 (A): N 123.991 123.991 121.835 2.156
RESID 10 (A): HA 3.770 3.770 3.957 -0.187
RESID 10 (A): CA 54.331 54.331 55.273 -0.942
RESID 10 (A): CB 17.549 17.549 18.118 -0.569
RESID 10 (A): H 8.808 8.808 7.597 1.211
RESID 11 (Q): N 118.128 118.128 117.267 0.861
RESID 11 (Q): HA 3.991 3.991 4.131 -0.140
RESID 11 (Q): CA 59.521 59.521 58.877 0.644
RESID 11 (Q): CB 27.605 27.605 28.454 -0.849
RESID 11 (Q): H 8.332 8.332 8.881 -0.549
RESID 12 (E): N 119.307 119.307 118.793 0.514
RESID 12 (E): HA 4.023 4.023 4.188 -0.165
RESID 12 (E): CA 58.476 58.476 58.435 0.041
RESID 12 (E): CB 28.532 28.532 30.218 -1.686
RESID 12 (E): H 7.191 7.191 7.511 -0.320
RESID 13 (L): N 120.678 120.678 120.215 0.463
RESID 13 (L): HA 3.880 3.880 3.929 -0.049
RESID 13 (L): CA 56.852 56.852 58.073 -1.221
RESID 13 (L): CB 40.920 40.920 41.139 -0.219
RESID 13 (L): H 7.554 7.554 7.632 -0.078
RESID 14 (I): N 123.021 123.021 118.379 4.642
RESID 14 (I): HA 3.892 3.892 3.863 0.029
RESID 14 (I): CA 63.912 63.912 64.857 -0.945
RESID 14 (I): CB 38.115 38.115 38.142 -0.028
RESID 14 (I): H 8.710 8.710 8.554 0.156
RESID 15 (A): N 124.504 124.504 118.241 6.263
RESID 15 (A): HA 4.164 4.164 4.196 -0.032
RESID 15 (A): CA 54.257 54.257 52.939 1.318
RESID 15 (A): CB 17.040 17.040 18.695 -1.655
RESID 15 (A): H 7.758 7.758 8.021 -0.263
RESID 16 (R): N 115.990 115.990 117.129 -1.139
RESID 16 (R): HA 4.385 4.385 4.534 -0.149
RESID 16 (R): CA 55.416 55.416 56.309 -0.893
RESID 16 (R): CB 29.771 29.771 32.087 -2.316
RESID 16 (R): H 7.252 7.252 8.403 -1.151
RESID 17 (G): N 107.981 107.981 105.776 2.205
RESID 17 (G): CA 44.761 44.761 45.122 -0.361
RESID 17 (G): H 7.749 7.749 8.167 -0.418
RESID 18 (A): N 123.914 123.914 126.440 -2.526
RESID 18 (A): HA 4.223 4.223 4.413 -0.190
RESID 18 (A): CA 52.270 52.270 52.762 -0.492
RESID 18 (A): CB 18.643 18.643 18.762 -0.118
RESID 18 (A): H 7.940 7.940 7.582 0.358
RESID 19 (K): N 119.436 119.436 125.847 -6.411
RESID 19 (K): HA 4.301 4.301 4.702 -0.401
RESID 19 (K): CA 52.818 52.818 54.865 -2.047
RESID 19 (K): CB 32.856 32.856 32.573 0.283
RESID 19 (K): H 7.544 7.544 7.895 -0.351
RESID 20 (L): N 127.401 127.401 126.031 1.370
RESID 20 (L): HA 5.100 5.100 4.723 0.377
RESID 20 (L): CA 52.314 52.314 53.715 -1.401
RESID 20 (L): CB 43.235 43.235 44.188 -0.953
RESID 20 (L): H 8.727 8.727 8.013 0.714
RESID 21 (I): N 128.186 128.186 124.450 3.736
RESID 21 (I): HA 4.549 4.549 4.466 0.083
RESID 21 (I): CA 59.589 59.589 58.663 0.926
RESID 21 (I): CB 38.559 38.559 39.859 -1.300
RESID 21 (I): H 9.356 9.356 9.135 0.221
RESID 22 (D): N 129.968 129.968 127.251 2.717
RESID 22 (D): HA 3.809 3.809 4.850 -1.041
RESID 22 (D): CA 51.435 51.435 53.770 -2.335
RESID 22 (D): CB 42.103 42.103 40.320 1.783
RESID 22 (D): H 8.589 8.589 8.962 -0.373
RESID 23 (I): N 116.266 116.266 118.020 -1.754
RESID 23 (I): HA 5.229 5.229 4.658 0.571
RESID 23 (I): CA 59.374 59.374 59.583 -0.209
RESID 23 (I): CB 37.327 37.327 37.385 -0.058
RESID 23 (I): H 7.842 7.842 7.599 0.243
RESID 24 (R): N 125.001 125.001 118.513 6.488
RESID 24 (R): HA 4.169 4.169 4.419 -0.250
RESID 24 (R): CA 55.943 55.943 55.795 0.148
RESID 24 (R): CB 30.135 30.135 31.405 -1.270
RESID 24 (R): H 8.195 8.195 7.926 0.269
RESID 25 (D): N 112.839 112.839 115.740 -2.901
RESID 25 (D): HA 4.537 4.537 4.651 -0.114
RESID 25 (D): CA 53.870 53.870 53.937 -0.067
RESID 25 (D): CB 41.327 41.327 43.172 -1.845
RESID 25 (D): H 7.625 7.625 7.633 -0.008
RESID 26 (A): N 122.145 122.145 120.081 2.064
RESID 26 (A): HA 3.931 3.931 4.427 -0.496
RESID 26 (A): CA 54.931 54.931 53.013 1.918
RESID 26 (A): CB 17.520 17.520 20.557 -3.037
RESID 26 (A): H 8.730 8.730 8.427 0.303
RESID 27 (D): N 115.380 115.380 120.296 -4.916
RESID 27 (D): HA 4.299 4.299 4.460 -0.161
RESID 27 (D): CA 56.451 56.451 58.107 -1.656
RESID 27 (D): CB 39.174 39.174 40.940 -1.766
RESID 27 (D): H 8.686 8.686 8.519 0.167
RESID 28 (E): N 120.081 120.081 119.114 0.967
RESID 28 (E): HA 4.086 4.086 3.984 0.102
RESID 28 (E): CA 58.326 58.326 59.113 -0.787
RESID 28 (E): CB 28.689 28.689 28.634 0.055
RESID 28 (E): H 7.397 7.397 8.947 -1.550
RESID 29 (Y): N 121.205 121.205 119.740 1.465
RESID 29 (Y): HA 4.083 4.083 4.269 -0.186
RESID 29 (Y): CA 60.378 60.378 59.713 0.665
RESID 29 (Y): CB 38.699 38.699 38.386 0.313
RESID 29 (Y): H 7.488 7.488 7.801 -0.313
RESID 30 (L): N 118.828 118.828 119.120 -0.292
RESID 30 (L): HA 3.909 3.909 4.079 -0.170
RESID 30 (L): CA 56.348 56.348 57.804 -1.456
RESID 30 (L): CB 41.240 41.240 41.440 -0.200
RESID 30 (L): H 8.200 8.200 8.293 -0.093
RESID 31 (R): N 118.220 118.220 118.515 -0.295
RESID 31 (R): HA 4.101 4.101 4.367 -0.266
RESID 31 (R): CA 58.365 58.365 58.256 0.109
RESID 31 (R): CB 30.196 30.196 31.584 -1.388
RESID 31 (R): H 7.108 7.108 7.454 -0.346
RESID 32 (E): N 117.980 117.980 114.476 3.504
RESID 32 (E): HA 4.885 4.885 4.459 0.426
RESID 32 (E): CA 55.339 55.339 55.678 -0.339
RESID 32 (E): CB 31.698 31.698 31.680 0.018
RESID 32 (E): H 7.495 7.495 8.061 -0.566
RESID 33 (H): N 118.257 118.257 116.002 2.255
RESID 33 (H): HA 4.552 4.552 4.712 -0.160
RESID 33 (H): CA 53.766 53.766 56.123 -2.357
RESID 33 (H): CB 29.940 29.940 32.423 -2.483
RESID 33 (H): H 8.274 8.274 8.323 -0.049
RESID 34 (I): N 127.809 127.809 117.050 10.759
RESID 34 (I): HA 3.946 3.946 4.084 -0.138
RESID 34 (I): CA 59.682 59.682 59.171 0.511
RESID 34 (I): CB 37.959 37.959 41.399 -3.440
RESID 34 (I): H 9.984 9.984 8.035 1.949
RESID 35 (P): HA 4.196 4.196 3.896 0.300
RESID 36 (E): N 114.414 114.414 119.729 -5.315
RESID 36 (E): HA 4.087 4.087 3.846 0.241
RESID 36 (E): CA 57.861 57.861 57.191 0.670
RESID 36 (E): CB 28.091 28.091 29.320 -1.229
RESID 36 (E): H 8.557 8.557 8.245 0.312
RESID 37 (A): N 122.882 122.882 123.866 -0.984
RESID 37 (A): HA 4.467 4.467 5.036 -0.569
RESID 37 (A): CA 51.978 51.978 51.133 0.845
RESID 37 (A): CB 20.438 20.438 22.931 -2.493
RESID 37 (A): H 8.098 8.098 8.190 -0.092
RESID 38 (D): N 124.471 124.471 119.881 4.590
RESID 38 (D): HA 4.843 4.843 4.866 -0.023
RESID 38 (D): CA 52.614 52.614 53.888 -1.274
RESID 38 (D): CB 44.402 44.402 42.949 1.454
RESID 38 (D): H 8.988 8.988 8.764 0.224
RESID 39 (L): N 123.936 123.936 120.545 3.391
RESID 39 (L): HA 4.328 4.328 3.557 0.771
RESID 39 (L): CA 53.846 53.846 55.134 -1.288
RESID 39 (L): CB 41.220 41.220 40.888 0.332
RESID 39 (L): H 8.115 8.115 7.515 0.600
RESID 40 (A): N 131.297 131.297 128.391 2.906
RESID 40 (A): HA 4.407 4.407 4.656 -0.249
RESID 40 (A): CA 48.784 48.784 50.525 -1.741
RESID 40 (A): CB 17.979 17.979 20.686 -2.708
RESID 40 (A): H 8.655 8.655 8.175 0.480
RESID 41 (P): HA 4.104 4.104 4.726 -0.622
RESID 41 (P): CA 61.391 61.391 62.351 -0.960
RESID 41 (P): CB 32.097 32.097 32.779 -0.682
RESID 42 (L): N 125.573 125.573 125.714 -0.141
RESID 42 (L): HA 3.871 3.871 3.849 0.022
RESID 42 (L): CA 57.861 57.861 58.132 -0.271
RESID 42 (L): CB 40.826 40.826 41.354 -0.528
RESID 42 (L): H 8.292 8.292 8.772 -0.480
RESID 43 (S): N 110.669 110.669 113.464 -2.795
RESID 43 (S): HA 4.144 4.144 4.191 -0.047
RESID 43 (S): CA 60.497 60.497 61.600 -1.103
RESID 43 (S): CB 61.416 61.416 62.283 -0.867
RESID 43 (S): H 8.434 8.434 8.373 0.061
RESID 44 (V): N 123.933 123.933 119.237 4.696
RESID 44 (V): HA 3.824 3.824 3.991 -0.167
RESID 44 (V): CA 64.924 64.924 65.463 -0.539
RESID 44 (V): CB 31.135 31.135 31.988 -0.853
RESID 44 (V): H 7.156 7.156 8.456 -1.300
RESID 45 (L): N 121.150 121.150 121.097 0.053
RESID 45 (L): HA 3.823 3.823 3.954 -0.131
RESID 45 (L): CA 56.852 56.852 58.321 -1.468
RESID 45 (L): CB 40.798 40.798 40.481 0.317
RESID 45 (L): H 7.979 7.979 7.700 0.279
RESID 46 (E): N 116.256 116.256 117.239 -0.983
RESID 46 (E): HA 3.808 3.808 4.057 -0.249
RESID 46 (E): CA 58.365 58.365 58.706 -0.341
RESID 46 (E): CB 29.624 29.624 29.632 -0.008
RESID 46 (E): H 8.492 8.492 8.046 0.446
RESID 47 (Q): N 117.261 117.261 116.249 1.012
RESID 47 (Q): HA 4.279 4.279 4.227 0.052
RESID 47 (Q): CA 56.852 56.852 57.575 -0.723
RESID 47 (Q): CB 29.119 29.119 29.649 -0.530
RESID 47 (Q): H 7.407 7.407 7.875 -0.468
RESID 48 (S): N 111.726 111.726 112.068 -0.342
RESID 48 (S): HA 4.554 4.554 4.563 -0.009
RESID 48 (S): CA 57.956 57.956 57.950 0.006
RESID 48 (S): CB 63.912 63.912 65.049 -1.137
RESID 48 (S): H 8.561 8.561 8.523 0.038
RESID 49 (G): N 111.545 111.545 107.409 4.136
RESID 49 (G): CA 43.894 43.894 44.439 -0.545
RESID 49 (G): H 7.836 7.836 7.297 0.539
RESID 50 (L): N 121.541 121.541 121.752 -0.211
RESID 50 (L): HA 4.239 4.239 4.327 -0.088
RESID 50 (L): CA 51.985 51.985 54.605 -2.620
RESID 50 (L): CB 42.674 42.674 41.771 0.903
RESID 50 (L): H 8.546 8.546 8.451 0.095
RESID 51 (P): HA 4.342 4.342 4.589 -0.247
RESID 51 (P): CB 31.639 31.639 32.897 -1.258
RESID 52 (A): N 127.008 127.008 124.581 2.427
RESID 52 (A): HA 3.849 3.849 4.088 -0.239
RESID 52 (A): CA 54.883 54.883 55.007 -0.124
RESID 52 (A): CB 17.715 17.715 18.699 -0.984
RESID 52 (A): H 8.538 8.538 8.371 0.167
RESID 53 (K): N 114.535 114.535 117.343 -2.808
RESID 53 (K): HA 4.139 4.139 4.092 0.047
RESID 53 (K): CA 56.852 56.852 58.603 -1.751
RESID 53 (K): CB 31.386 31.386 31.369 0.017
RESID 53 (K): H 8.326 8.326 8.581 -0.255
RESID 54 (L): N 118.515 118.515 119.474 -0.959
RESID 54 (L): HA 4.297 4.297 4.496 -0.199
RESID 54 (L): CA 53.485 53.485 53.922 -0.437
RESID 54 (L): CB 40.857 40.857 39.099 1.758
RESID 54 (L): H 7.745 7.745 7.932 -0.187
RESID 55 (R): N 117.612 117.612 118.090 -0.478
RESID 55 (R): HA 3.979 3.979 4.421 -0.442
RESID 55 (R): CA 56.949 56.949 54.584 2.365
RESID 55 (R): CB 28.613 28.613 30.435 -1.822
RESID 55 (R): H 6.938 6.938 7.712 -0.774
RESID 56 (H): N 123.269 123.269 121.928 1.341
RESID 56 (H): HA 4.614 4.614 4.260 0.354
RESID 56 (H): CA 54.879 54.879 57.572 -2.693
RESID 56 (H): CB 32.648 32.648 30.529 2.119
RESID 56 (H): H 7.237 7.237 8.019 -0.782
RESID 57 (E): N 120.895 120.895 121.730 -0.835
RESID 57 (E): HA 4.036 4.036 3.834 0.202
RESID 57 (E): CA 58.871 58.871 59.253 -0.382
RESID 57 (E): CB 29.158 29.158 29.933 -0.775
RESID 57 (E): H 7.625 7.625 8.116 -0.491
RESID 58 (Q): N 118.664 118.664 115.662 3.002
RESID 58 (Q): HA 5.425 5.425 4.871 0.554
RESID 58 (Q): CA 54.910 54.910 55.084 -0.174
RESID 58 (Q): CB 32.285 32.285 30.984 1.301
RESID 58 (Q): H 8.336 8.336 7.553 0.783
RESID 59 (I): N 123.505 123.505 119.775 3.730
RESID 59 (I): HA 4.523 4.523 5.312 -0.789
RESID 59 (I): CA 58.869 58.869 58.568 0.301
RESID 59 (I): CB 42.332 42.332 42.126 0.206
RESID 59 (I): H 8.687 8.687 8.876 -0.189
RESID 60 (I): N 126.464 126.464 116.405 10.059
RESID 60 (I): HA 4.996 4.996 4.380 0.616
RESID 60 (I): CA 57.357 57.357 60.574 -3.217
RESID 60 (I): CB 39.140 39.140 42.831 -3.691
RESID 60 (I): H 9.005 9.005 8.411 0.594
RESID 61 (F): N 124.441 124.441 120.336 4.105
RESID 61 (F): HA 5.792 5.792 5.986 -0.194
RESID 61 (F): CA 56.178 56.178 55.806 0.372
RESID 61 (F): CB 42.879 42.879 43.835 -0.956
RESID 61 (F): H 8.933 8.933 9.214 -0.281
RESID 62 (H): N 117.494 117.494 114.471 3.023
RESID 62 (H): HA 5.930 5.930 4.983 0.947
RESID 62 (H): CA 53.322 53.322 56.258 -2.936
RESID 62 (H): CB 35.673 35.673 32.880 2.793
RESID 62 (H): H 9.191 9.191 8.451 0.740
RESID 63 (C): N 120.220 120.220 119.257 0.963
RESID 63 (C): HA 5.032 5.032 4.339 0.693
RESID 63 (C): CA 56.131 56.131 58.922 -2.791
RESID 63 (C): CB 28.109 28.109 29.915 -1.806
RESID 63 (C): H 8.131 8.131 8.646 -0.515
RESID 65 (A): N 119.272 119.272 123.284 -4.012
RESID 65 (A): HA 5.088 5.088 4.553 0.535
RESID 65 (A): CA 49.793 49.793 52.156 -2.362
RESID 65 (A): CB 19.775 19.775 19.084 0.691
RESID 65 (A): H 8.972 8.972 8.445 0.527
RESID 66 (G): N 113.296 113.296 108.156 5.140
RESID 66 (G): CA 44.934 44.934 45.733 -0.799
RESID 66 (G): H 8.737 8.737 7.580 1.157
RESID 67 (K): N 121.300 121.300 119.243 2.057
RESID 67 (K): HA 4.208 4.208 3.891 0.317
RESID 67 (K): CA 58.400 58.400 57.312 1.088
RESID 67 (K): H 8.169 8.169 8.351 -0.182
RESID 68 (R): N 126.092 126.092 117.444 8.648
RESID 68 (R): HA 4.200 4.200 4.436 -0.236
RESID 68 (R): H 9.067 9.067 7.655 1.412
RESID 69 (T): N 117.153 117.153 114.085 3.068
RESID 69 (T): HA 3.576 3.576 4.360 -0.784
RESID 69 (T): CA 65.397 65.397 64.772 0.625
RESID 69 (T): CB 66.938 66.938 68.740 -1.802
RESID 69 (T): H 10.147 10.147 8.011 2.136
RESID 70 (S): N 113.686 113.686 118.264 -4.578
RESID 70 (S): HA 4.126 4.126 4.243 -0.117
RESID 70 (S): CA 61.391 61.391 61.410 -0.019
RESID 70 (S): CB 65.425 65.425 62.748 2.676
RESID 70 (S): H 7.347 7.347 8.667 -1.320
RESID 71 (N): N 118.257 118.257 119.946 -1.689
RESID 71 (N): HA 4.191 4.191 4.574 -0.383
RESID 71 (N): CA 54.596 54.596 55.325 -0.729
RESID 71 (N): CB 38.391 38.391 38.634 -0.243
RESID 71 (N): H 7.863 7.863 8.573 -0.710
RESID 72 (N): N 115.529 115.529 116.725 -1.196
RESID 72 (N): HA 5.126 5.126 4.939 0.187
RESID 72 (N): CA 52.343 52.343 52.395 -0.052
RESID 72 (N): CB 39.165 39.165 39.129 0.036
RESID 72 (N): H 7.252 7.252 8.005 -0.753
RESID 73 (A): N 125.388 125.388 122.398 2.990
RESID 73 (A): HA 3.706 3.706 4.161 -0.455
RESID 73 (A): CA 56.348 56.348 53.655 2.693
RESID 73 (A): CB 18.528 18.528 18.928 -0.400
RESID 73 (A): H 7.102 7.102 7.233 -0.131
RESID 74 (D): N 115.501 115.501 117.730 -2.229
RESID 74 (D): HA 4.218 4.218 4.422 -0.204
RESID 74 (D): CA 55.844 55.844 57.560 -1.716
RESID 74 (D): CB 38.699 38.699 40.931 -2.232
RESID 74 (D): H 8.365 8.365 8.489 -0.124
RESID 75 (K): N 122.469 122.469 120.175 2.294
RESID 75 (K): HA 4.028 4.028 4.284 -0.256
RESID 75 (K): CA 57.861 57.861 57.114 0.747
RESID 75 (K): CB 31.660 31.660 32.546 -0.886
RESID 75 (K): H 7.570 7.570 7.397 0.173
RESID 76 (L): N 119.196 119.196 119.355 -0.159
RESID 76 (L): HA 3.540 3.540 3.667 -0.127
RESID 76 (L): CA 56.852 56.852 58.018 -1.166
RESID 76 (L): CB 39.239 39.239 41.088 -1.849
RESID 76 (L): H 8.069 8.069 7.545 0.524
RESID 77 (A): N 120.302 120.302 121.343 -1.041
RESID 77 (A): HA 3.973 3.973 4.105 -0.132
RESID 77 (A): CA 53.792 53.792 55.193 -1.401
RESID 77 (A): CB 17.353 17.353 18.047 -0.694
RESID 77 (A): H 8.062 8.062 7.652 0.410
RESID 78 (A): N 119.602 119.602 120.388 -0.786
RESID 78 (A): HA 4.138 4.138 4.164 -0.026
RESID 78 (A): CA 54.049 54.049 54.189 -0.140
RESID 78 (A): CB 17.520 17.520 18.173 -0.653
RESID 78 (A): H 7.272 7.272 7.498 -0.226
RESID 79 (I): N 118.809 118.809 118.207 0.602
RESID 79 (I): HA 3.799 3.799 3.835 -0.036
RESID 79 (I): CA 63.614 63.614 63.748 -0.134
RESID 79 (I): CB 38.422 38.422 38.778 -0.356
RESID 79 (I): H 8.170 8.170 7.931 0.239
RESID 80 (A): N 118.736 118.736 120.539 -1.803
RESID 80 (A): HA 4.443 4.443 4.364 0.079
RESID 80 (A): CA 50.801 50.801 52.930 -2.129
RESID 80 (A): CB 19.612 19.612 19.576 0.036
RESID 80 (A): H 7.853 7.853 8.265 -0.412
RESID 81 (A): N 124.485 124.485 122.418 2.067
RESID 81 (A): HA 4.443 4.443 4.474 -0.031
RESID 81 (A): CA 51.305 51.305 50.919 0.386
RESID 81 (A): CB 16.511 16.511 17.744 -1.233
RESID 81 (A): H 7.190 7.190 7.948 -0.758
RESID 83 (A): N 128.367 128.367 122.562 5.805
RESID 83 (A): HA 4.130 4.130 4.047 0.083
RESID 83 (A): CA 52.314 52.314 52.893 -0.579
RESID 83 (A): CB 19.001 19.001 19.322 -0.321
RESID 83 (A): H 8.472 8.472 7.476 0.996
RESID 84 (E): N 122.108 122.108 119.918 2.190
RESID 84 (E): HA 4.224 4.224 4.267 -0.043
RESID 84 (E): CA 55.937 55.937 56.731 -0.794
RESID 84 (E): CB 30.213 30.213 30.685 -0.472
RESID 84 (E): H 8.101 8.101 8.011 0.090
RESID 85 (I): N 122.808 122.808 122.763 0.045
RESID 85 (I): HA 5.226 5.226 4.397 0.829
RESID 85 (I): CA 58.365 58.365 59.936 -1.571
RESID 85 (I): CB 39.707 39.707 41.296 -1.589
RESID 85 (I): H 7.839 7.839 8.020 -0.181
RESID 86 (F): N 122.937 122.937 118.628 4.309
RESID 86 (F): HA 5.393 5.393 4.758 0.635
RESID 86 (F): CA 54.509 54.509 57.474 -2.965
RESID 86 (F): CB 42.878 42.878 42.876 0.002
RESID 86 (F): H 8.986 8.986 8.434 0.552
RESID 87 (L): N 120.712 120.712 122.727 -2.015
RESID 87 (L): HA 5.302 5.302 4.830 0.472
RESID 87 (L): CA 51.810 51.810 54.013 -2.203
RESID 87 (L): CB 42.059 42.059 43.371 -1.312
RESID 87 (L): H 8.789 8.789 8.893 -0.104
RESID 88 (L): N 125.020 125.020 130.449 -5.429
RESID 88 (L): HA 4.434 4.434 4.422 0.012
RESID 88 (L): CA 54.331 54.331 54.757 -0.426
RESID 88 (L): CB 42.648 42.648 40.411 2.236
RESID 88 (L): H 8.227 8.227 8.476 -0.248
RESID 89 (E): N 136.369 136.369 120.854 15.515
RESID 89 (E): HA 3.881 3.881 3.964 -0.083
RESID 89 (E): H 9.343 9.343 8.316 1.027
RESID 90 (D): N 120.709 120.709 119.704 1.005
RESID 90 (D): HA 4.175 4.175 4.390 -0.215
RESID 90 (D): H 9.022 9.022 8.870 0.152
RESID 91 (G): N 105.049 105.049 105.172 -0.123
RESID 91 (G): CA 46.263 46.263 45.331 0.932
RESID 91 (G): H 7.858 7.858 7.730 0.128
RESID 92 (I): N 122.127 122.127 121.496 0.631
RESID 92 (I): HA 3.888 3.888 4.473 -0.585
RESID 92 (I): CA 61.900 61.900 60.169 1.731
RESID 92 (I): CB 37.243 37.243 39.110 -1.867
RESID 92 (I): H 8.076 8.076 7.824 0.252
RESID 93 (D): N 127.038 127.038 122.625 4.413
RESID 93 (D): HA 4.443 4.443 4.568 -0.125
RESID 93 (D): CA 57.357 57.357 56.485 0.872
RESID 93 (D): CB 38.194 38.194 41.271 -3.077
RESID 93 (D): H 9.089 9.089 8.596 0.493
RESID 94 (G): N 111.411 111.411 108.528 2.883
RESID 94 (G): CA 44.750 44.750 46.958 -2.208
RESID 94 (G): H 8.046 8.046 7.872 0.174
RESID 95 (W): N 127.574 127.574 122.682 4.892
RESID 95 (W): HA 3.798 3.798 4.243 -0.445
RESID 95 (W): CA 60.852 60.852 59.768 1.084
RESID 95 (W): CB 28.663 28.663 29.456 -0.793
RESID 95 (W): H 7.918 7.918 8.185 -0.268
RESID 96 (K): N 117.374 117.374 118.932 -1.558
RESID 96 (K): HA 4.079 4.079 4.084 -0.005
RESID 96 (K): CA 59.091 59.091 58.608 0.483
RESID 96 (K): CB 31.623 31.623 32.325 -0.702
RESID 96 (K): H 8.625 8.625 7.609 1.016
RESID 97 (K): N 123.490 123.490 119.627 3.863
RESID 97 (K): HA 4.021 4.021 3.961 0.060
RESID 97 (K): CA 58.787 58.787 58.809 -0.022
RESID 97 (K): CB 31.542 31.542 31.931 -0.389
RESID 97 (K): H 8.233 8.233 7.882 0.351
RESID 98 (A): N 120.321 120.321 118.560 1.761
RESID 98 (A): HA 4.246 4.246 4.013 0.233
RESID 98 (A): CA 51.305 51.305 53.145 -1.840
RESID 98 (A): CB 17.744 17.744 19.365 -1.621
RESID 98 (A): H 7.480 7.480 7.541 -0.061
RESID 99 (G): N 106.984 106.984 104.295 2.689
RESID 99 (G): CA 44.246 44.246 44.508 -0.262
RESID 99 (G): H 7.866 7.866 7.378 0.488
RESID 100 (L): N 122.993 122.993 120.047 2.946
RESID 100 (L): HA 4.277 4.277 4.544 -0.267
RESID 100 (L): CA 52.314 52.314 50.480 1.834
RESID 100 (L): CB 36.704 36.704 41.472 -4.769
RESID 100 (L): H 6.943 6.943 7.417 -0.474
RESID 101 (P): HA 4.547 4.547 4.412 0.135
RESID 101 (P): CB 32.097 32.097 32.133 -0.035
RESID 102 (V): N 111.514 111.514 112.508 -0.994
RESID 102 (V): HA 4.455 4.455 4.316 0.139
RESID 102 (V): CA 58.869 58.869 61.241 -2.372
RESID 102 (V): CB 35.351 35.351 33.136 2.215
RESID 102 (V): H 7.964 7.964 7.716 0.248
RESID 103 (A): N 126.676 126.676 124.841 1.835
RESID 103 (A): HA 4.528 4.528 4.262 0.266
RESID 103 (A): CA 49.793 49.793 51.292 -1.499
RESID 103 (A): CB 18.589 18.589 16.888 1.701
RESID 103 (A): H 8.933 8.933 8.570 0.363
RESID 104 (V): N 120.800 120.800 120.622 0.178
RESID 104 (V): HA 4.520 4.520 4.214 0.306
RESID 104 (V): CA 59.374 59.374 61.408 -2.034
RESID 104 (V): CB 33.884 33.884 30.711 3.173
RESID 104 (V): H 8.195 8.195 7.658 0.537
RESID 105 (N): N 123.826 123.826 125.692 -1.866
RESID 105 (N): HA 4.731 4.731 4.233 0.498
RESID 105 (N): CA 53.200 53.200 55.344 -2.144
RESID 105 (N): CB 37.959 37.959 38.588 -0.629
RESID 105 (N): H 8.119 8.119 8.696 -0.577
RESID 106 (K): N 123.804 123.804 121.128 2.676
RESID 106 (K): H 8.340 8.340 8.373 -0.033
RESID 107 (S): H 8.126 8.126 8.325 -0.199
N HA C CA CB H
RESID 3 (T): 4.080 -0.058 ----- -0.678 0.286 0.028
RESID 4 (T): 8.959 1.155 ----- -1.907 1.246 0.610
RESID 5 (I): -3.428 0.435 ----- -1.162 0.796 0.855
RESID 6 (S): 5.389 -1.067 ----- ----- ----- 0.701
RESID 7 (P): ----- -0.444 ----- 2.743 -1.501 -----
RESID 8 (H): -2.378 -0.219 ----- 1.751 -0.765 -0.823
RESID 9 (D): 1.330 -0.129 ----- -0.368 -2.606 -0.431
RESID 10 (A): 2.156 -0.187 ----- -0.942 -0.569 1.211
RESID 11 (Q): 0.861 -0.140 ----- 0.644 -0.849 -0.549
RESID 12 (E): 0.514 -0.165 ----- 0.041 -1.686 -0.320
RESID 13 (L): 0.463 -0.049 ----- -1.221 -0.219 -0.078
RESID 14 (I): 4.642 0.029 ----- -0.945 -0.028 0.156
RESID 15 (A): 6.263 -0.032 ----- 1.318 -1.655 -0.263
RESID 16 (R): -1.139 -0.149 ----- -0.893 -2.316 -1.151
RESID 17 (G): 2.205 ----- ----- -0.361 ----- -0.418
RESID 18 (A): -2.526 -0.190 ----- -0.492 -0.118 0.358
RESID 19 (K): -6.411 -0.401 ----- -2.047 0.283 -0.351
RESID 20 (L): 1.370 0.377 ----- -1.401 -0.953 0.714
RESID 21 (I): 3.736 0.083 ----- 0.926 -1.300 0.221
RESID 22 (D): 2.717 -1.041 ----- -2.335 1.783 -0.373
RESID 23 (I): -1.754 0.571 ----- -0.209 -0.058 0.243
RESID 24 (R): 6.488 -0.250 ----- 0.148 -1.270 0.269
RESID 25 (D): -2.901 -0.114 ----- -0.067 -1.845 -0.008
RESID 26 (A): 2.064 -0.496 ----- 1.918 -3.037 0.303
RESID 27 (D): -4.916 -0.161 ----- -1.656 -1.766 0.167
RESID 28 (E): 0.967 0.102 ----- -0.787 0.055 -1.550
RESID 29 (Y): 1.465 -0.186 ----- 0.665 0.313 -0.313
RESID 30 (L): -0.292 -0.170 ----- -1.456 -0.200 -0.093
RESID 31 (R): -0.295 -0.266 ----- 0.109 -1.388 -0.346
RESID 32 (E): 3.504 0.426 ----- -0.339 0.018 -0.566
RESID 33 (H): 2.255 -0.160 ----- -2.357 -2.483 -0.049
RESID 34 (I): 10.759 -0.138 ----- 0.511 -3.440 1.949
RESID 35 (P): ----- 0.300 ----- ----- ----- -----
RESID 36 (E): -5.315 0.241 ----- 0.670 -1.229 0.312
RESID 37 (A): -0.984 -0.569 ----- 0.845 -2.493 -0.092
RESID 38 (D): 4.590 -0.023 ----- -1.274 1.454 0.224
RESID 39 (L): 3.391 0.771 ----- -1.288 0.332 0.600
RESID 40 (A): 2.906 -0.249 ----- -1.741 -2.708 0.480
RESID 41 (P): ----- -0.622 ----- -0.960 -0.682 -----
RESID 42 (L): -0.141 0.022 ----- -0.271 -0.528 -0.480
RESID 43 (S): -2.795 -0.047 ----- -1.103 -0.867 0.061
RESID 44 (V): 4.696 -0.167 ----- -0.539 -0.853 -1.300
RESID 45 (L): 0.053 -0.131 ----- -1.468 0.317 0.279
RESID 46 (E): -0.983 -0.249 ----- -0.341 -0.008 0.446
RESID 47 (Q): 1.012 0.052 ----- -0.723 -0.530 -0.468
RESID 48 (S): -0.342 -0.009 ----- 0.006 -1.137 0.038
RESID 49 (G): 4.136 ----- ----- -0.545 ----- 0.539
RESID 50 (L): -0.211 -0.088 ----- -2.620 0.903 0.095
RESID 51 (P): ----- -0.247 ----- ----- -1.258 -----
RESID 52 (A): 2.427 -0.239 ----- -0.124 -0.984 0.167
RESID 53 (K): -2.808 0.047 ----- -1.751 0.017 -0.255
RESID 54 (L): -0.959 -0.199 ----- -0.437 1.758 -0.187
RESID 55 (R): -0.478 -0.442 ----- 2.365 -1.822 -0.774
RESID 56 (H): 1.341 0.354 ----- -2.693 2.119 -0.782
RESID 57 (E): -0.835 0.202 ----- -0.382 -0.775 -0.491
RESID 58 (Q): 3.002 0.554 ----- -0.174 1.301 0.783
RESID 59 (I): 3.730 -0.789 ----- 0.301 0.206 -0.189
RESID 60 (I): 10.059 0.616 ----- -3.217 -3.691 0.594
RESID 61 (F): 4.105 -0.194 ----- 0.372 -0.956 -0.281
RESID 62 (H): 3.023 0.947 ----- -2.936 2.793 0.740
RESID 63 (C): 0.963 0.693 ----- -2.791 -1.806 -0.515
RESID 65 (A): -4.012 0.535 ----- -2.362 0.691 0.527
RESID 66 (G): 5.140 ----- ----- -0.799 ----- 1.157
RESID 67 (K): 2.057 0.317 ----- 1.088 ----- -0.182
RESID 68 (R): 8.648 -0.236 ----- ----- ----- 1.412
RESID 69 (T): 3.068 -0.784 ----- 0.625 -1.802 2.136
RESID 70 (S): -4.578 -0.117 ----- -0.019 2.676 -1.320
RESID 71 (N): -1.689 -0.383 ----- -0.729 -0.243 -0.710
RESID 72 (N): -1.196 0.187 ----- -0.052 0.036 -0.753
RESID 73 (A): 2.990 -0.455 ----- 2.693 -0.400 -0.131
RESID 74 (D): -2.229 -0.204 ----- -1.716 -2.232 -0.124
RESID 75 (K): 2.294 -0.256 ----- 0.747 -0.886 0.173
RESID 76 (L): -0.159 -0.127 ----- -1.166 -1.849 0.524
RESID 77 (A): -1.041 -0.132 ----- -1.401 -0.694 0.410
RESID 78 (A): -0.786 -0.026 ----- -0.140 -0.653 -0.226
RESID 79 (I): 0.602 -0.036 ----- -0.134 -0.356 0.239
RESID 80 (A): -1.803 0.079 ----- -2.129 0.036 -0.412
RESID 81 (A): 2.067 -0.031 ----- 0.386 -1.233 -0.758
RESID 83 (A): 5.805 0.083 ----- -0.579 -0.321 0.996
RESID 84 (E): 2.190 -0.043 ----- -0.794 -0.472 0.090
RESID 85 (I): 0.045 0.829 ----- -1.571 -1.589 -0.181
RESID 86 (F): 4.309 0.635 ----- -2.965 0.002 0.552
RESID 87 (L): -2.015 0.472 ----- -2.203 -1.312 -0.104
RESID 88 (L): -5.429 0.012 ----- -0.426 2.236 -0.248
RESID 89 (E): 15.515 -0.083 ----- ----- ----- 1.027
RESID 90 (D): 1.005 -0.215 ----- ----- ----- 0.152
RESID 91 (G): -0.123 ----- ----- 0.932 ----- 0.128
RESID 92 (I): 0.631 -0.585 ----- 1.731 -1.867 0.252
RESID 93 (D): 4.413 -0.125 ----- 0.872 -3.077 0.493
RESID 94 (G): 2.883 ----- ----- -2.208 ----- 0.174
RESID 95 (W): 4.892 -0.445 ----- 1.084 -0.793 -0.268
RESID 96 (K): -1.558 -0.005 ----- 0.483 -0.702 1.016
RESID 97 (K): 3.863 0.060 ----- -0.022 -0.389 0.351
RESID 98 (A): 1.761 0.233 ----- -1.840 -1.621 -0.061
RESID 99 (G): 2.689 ----- ----- -0.262 ----- 0.488
RESID 100 (L): 2.946 -0.267 ----- 1.834 -4.769 -0.474
RESID 101 (P): ----- 0.135 ----- ----- -0.035 -----
RESID 102 (V): -0.994 0.139 ----- -2.372 2.215 0.248
RESID 103 (A): 1.835 0.266 ----- -1.499 1.701 0.363
RESID 104 (V): 0.178 0.306 ----- -2.034 3.173 0.537
RESID 105 (N): -1.866 0.498 ----- -2.144 -0.629 -0.577
RESID 106 (K): 2.676 ----- ----- ----- ----- -0.033
RESID 107 (S): ----- ----- ----- ----- ----- -0.199
DATA CS_STAT_INFO N RMS: 3.801 ppm Count: 98 Average Difference: -1.376 +/- 3.561 ppm
DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 108 Average Difference: 0.011 +/- 0.391 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: 1.429 ppm Count: 95 Average Difference: 0.567 +/- 1.319 ppm
DATA CS_STAT_INFO CB RMS: 1.568 ppm Count: 90 Average Difference: 0.579 +/- 1.465 ppm
DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 99 Average Difference: -0.058 +/- 0.627 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 2 (L): N 120.763 120.763 121.848 -1.085
RESID 2 (L): HA 4.481 4.481 3.853 0.628
RESID 2 (L): CA 53.827 53.827 56.832 -3.005
RESID 2 (L): CB 42.229 42.229 41.275 0.954
RESID 2 (L): H 7.874 7.874 8.842 -0.968
RESID 3 (T): N 118.330 118.330 111.804 6.526
RESID 3 (T): HA 4.469 4.469 4.502 -0.033
RESID 3 (T): CA 61.391 61.391 61.714 -0.323
RESID 3 (T): CB 69.496 69.496 68.698 0.798
RESID 3 (T): H 7.905 7.905 8.140 -0.235
RESID 4 (T): N 122.024 122.024 114.820 7.204
RESID 4 (T): HA 5.246 5.246 4.024 1.222
RESID 4 (T): CA 61.595 61.595 63.615 -2.020
RESID 4 (T): CB 69.027 69.027 68.549 0.478
RESID 4 (T): H 8.504 8.504 7.862 0.642
RESID 5 (I): N 122.667 122.667 126.615 -3.948
RESID 5 (I): HA 4.973 4.973 4.530 0.443
RESID 5 (I): CA 57.971 57.971 59.269 -1.298
RESID 5 (I): CB 41.724 41.724 41.272 0.452
RESID 5 (I): H 8.903 8.903 8.886 0.017
RESID 6 (S): N 123.156 123.156 122.921 0.235
RESID 6 (S): HA 4.785 4.785 4.740 0.045
RESID 6 (S): H 9.139 9.139 8.624 0.515
RESID 7 (P): HA 4.005 4.005 4.473 -0.468
RESID 7 (P): CA 65.510 65.510 63.151 2.360
RESID 7 (P): CB 30.924 30.924 30.195 0.729
RESID 8 (H): N 114.319 114.319 113.935 0.384
RESID 8 (H): HA 3.989 3.989 4.797 -0.808
RESID 8 (H): CA 60.050 60.050 56.819 3.231
RESID 8 (H): CB 28.613 28.613 31.694 -3.081
RESID 8 (H): H 8.081 8.081 8.381 -0.300
RESID 9 (D): N 121.300 121.300 120.454 0.846
RESID 9 (D): HA 4.358 4.358 4.686 -0.328
RESID 9 (D): CA 56.455 56.455 56.642 -0.187
RESID 9 (D): CB 38.699 38.699 42.097 -3.398
RESID 9 (D): H 7.620 7.620 7.996 -0.376
RESID 10 (A): N 123.991 123.991 122.149 1.842
RESID 10 (A): HA 3.770 3.770 4.068 -0.298
RESID 10 (A): CA 54.331 54.331 55.012 -0.681
RESID 10 (A): CB 17.549 17.549 18.406 -0.857
RESID 10 (A): H 8.808 8.808 7.543 1.265
RESID 11 (Q): N 118.128 118.128 117.504 0.624
RESID 11 (Q): HA 3.991 3.991 4.097 -0.106
RESID 11 (Q): CA 59.521 59.521 58.939 0.582
RESID 11 (Q): CB 27.605 27.605 28.461 -0.856
RESID 11 (Q): H 8.332 8.332 8.873 -0.541
RESID 12 (E): N 119.307 119.307 118.402 0.905
RESID 12 (E): HA 4.023 4.023 4.208 -0.185
RESID 12 (E): CA 58.476 58.476 58.380 0.096
RESID 12 (E): CB 28.532 28.532 30.045 -1.513
RESID 12 (E): H 7.191 7.191 7.489 -0.298
RESID 13 (L): N 120.678 120.678 120.234 0.444
RESID 13 (L): HA 3.880 3.880 3.909 -0.029
RESID 13 (L): CA 56.852 56.852 58.038 -1.186
RESID 13 (L): CB 40.920 40.920 41.060 -0.140
RESID 13 (L): H 7.554 7.554 7.555 -0.001
RESID 14 (I): N 123.021 123.021 118.206 4.815
RESID 14 (I): HA 3.892 3.892 3.847 0.045
RESID 14 (I): CA 63.912 63.912 64.789 -0.877
RESID 14 (I): CB 38.115 38.115 38.150 -0.035
RESID 14 (I): H 8.710 8.710 8.504 0.206
RESID 15 (A): N 124.504 124.504 118.438 6.066
RESID 15 (A): HA 4.164 4.164 4.205 -0.041
RESID 15 (A): CA 54.257 54.257 52.647 1.610
RESID 15 (A): CB 17.040 17.040 18.543 -1.503
RESID 15 (A): H 7.758 7.758 8.104 -0.346
RESID 16 (R): N 115.990 115.990 117.277 -1.287
RESID 16 (R): HA 4.385 4.385 4.536 -0.151
RESID 16 (R): CA 55.416 55.416 56.762 -1.346
RESID 16 (R): CB 29.771 29.771 32.402 -2.631
RESID 16 (R): H 7.252 7.252 8.517 -1.265
RESID 17 (G): N 107.981 107.981 105.234 2.747
RESID 17 (G): CA 44.761 44.761 45.172 -0.411
RESID 17 (G): H 7.749 7.749 8.051 -0.302
RESID 18 (A): N 123.914 123.914 126.066 -2.152
RESID 18 (A): HA 4.223 4.223 4.534 -0.311
RESID 18 (A): CA 52.270 52.270 52.821 -0.551
RESID 18 (A): CB 18.643 18.643 19.128 -0.485
RESID 18 (A): H 7.940 7.940 7.479 0.461
RESID 19 (K): N 119.436 119.436 125.923 -6.487
RESID 19 (K): HA 4.301 4.301 5.059 -0.758
RESID 19 (K): CA 52.818 52.818 54.375 -1.557
RESID 19 (K): CB 32.856 32.856 34.101 -1.245
RESID 19 (K): H 7.544 7.544 8.489 -0.945
RESID 20 (L): N 127.401 127.401 126.888 0.513
RESID 20 (L): HA 5.100 5.100 5.279 -0.179
RESID 20 (L): CA 52.314 52.314 53.540 -1.226
RESID 20 (L): CB 43.235 43.235 44.498 -1.262
RESID 20 (L): H 8.727 8.727 8.777 -0.050
RESID 21 (I): N 128.186 128.186 124.486 3.700
RESID 21 (I): HA 4.549 4.549 4.485 0.064
RESID 21 (I): CA 59.589 59.589 59.085 0.504
RESID 21 (I): CB 38.559 38.559 39.556 -0.997
RESID 21 (I): H 9.356 9.356 9.204 0.152
RESID 22 (D): N 129.968 129.968 126.793 3.175
RESID 22 (D): HA 3.809 3.809 5.161 -1.352
RESID 22 (D): CA 51.435 51.435 53.240 -1.805
RESID 22 (D): CB 42.103 42.103 39.681 2.422
RESID 22 (D): H 8.589 8.589 8.924 -0.335
RESID 23 (I): N 116.266 116.266 119.514 -3.248
RESID 23 (I): HA 5.229 5.229 4.255 0.974
RESID 23 (I): CA 59.374 59.374 60.994 -1.620
RESID 23 (I): CB 37.327 37.327 36.231 1.096
RESID 23 (I): H 7.842 7.842 7.767 0.075
RESID 24 (R): N 125.001 125.001 121.207 3.794
RESID 24 (R): HA 4.169 4.169 4.477 -0.308
RESID 24 (R): CA 55.943 55.943 55.721 0.222
RESID 24 (R): CB 30.135 30.135 31.196 -1.061
RESID 24 (R): H 8.195 8.195 8.204 -0.009
RESID 25 (D): N 112.839 112.839 117.415 -4.576
RESID 25 (D): HA 4.537 4.537 4.838 -0.301
RESID 25 (D): CA 53.870 53.870 53.198 0.672
RESID 25 (D): CB 41.327 41.327 42.430 -1.103
RESID 25 (D): H 7.625 7.625 8.014 -0.389
RESID 26 (A): N 122.145 122.145 120.935 1.210
RESID 26 (A): HA 3.931 3.931 4.461 -0.530
RESID 26 (A): CA 54.931 54.931 53.545 1.386
RESID 26 (A): CB 17.520 17.520 19.327 -1.807
RESID 26 (A): H 8.730 8.730 8.372 0.358
RESID 27 (D): N 115.380 115.380 119.131 -3.751
RESID 27 (D): HA 4.299 4.299 4.322 -0.023
RESID 27 (D): CA 56.451 56.451 57.872 -1.421
RESID 27 (D): CB 39.174 39.174 40.153 -0.979
RESID 27 (D): H 8.686 8.686 8.733 -0.047
RESID 28 (E): N 120.081 120.081 118.650 1.431
RESID 28 (E): HA 4.086 4.086 4.059 0.027
RESID 28 (E): CA 58.326 58.326 58.756 -0.430
RESID 28 (E): CB 28.689 28.689 28.851 -0.162
RESID 28 (E): H 7.397 7.397 8.792 -1.395
RESID 29 (Y): N 121.205 121.205 120.717 0.488
RESID 29 (Y): HA 4.083 4.083 4.073 0.010
RESID 29 (Y): CA 60.378 60.378 59.950 0.428
RESID 29 (Y): CB 38.699 38.699 37.909 0.790
RESID 29 (Y): H 7.488 7.488 7.470 0.018
RESID 30 (L): N 118.828 118.828 119.338 -0.510
RESID 30 (L): HA 3.909 3.909 4.036 -0.127
RESID 30 (L): CA 56.348 56.348 57.798 -1.450
RESID 30 (L): CB 41.240 41.240 41.488 -0.248
RESID 30 (L): H 8.200 8.200 7.764 0.436
RESID 31 (R): N 118.220 118.220 117.100 1.120
RESID 31 (R): HA 4.101 4.101 4.206 -0.105
RESID 31 (R): CA 58.365 58.365 58.496 -0.131
RESID 31 (R): CB 30.196 30.196 30.374 -0.178
RESID 31 (R): H 7.108 7.108 8.143 -1.035
RESID 32 (E): N 117.980 117.980 116.011 1.969
RESID 32 (E): HA 4.885 4.885 4.634 0.251
RESID 32 (E): CA 55.339 55.339 55.742 -0.403
RESID 32 (E): CB 31.698 31.698 31.632 0.066
RESID 32 (E): H 7.495 7.495 7.769 -0.274
RESID 33 (H): N 118.257 118.257 115.821 2.436
RESID 33 (H): HA 4.552 4.552 4.668 -0.116
RESID 33 (H): CA 53.766 53.766 56.250 -2.484
RESID 33 (H): CB 29.940 29.940 32.668 -2.728
RESID 33 (H): H 8.274 8.274 8.256 0.018
RESID 34 (I): N 127.809 127.809 116.230 11.579
RESID 34 (I): HA 3.946 3.946 4.038 -0.092
RESID 34 (I): CA 59.682 59.682 59.463 0.219
RESID 34 (I): CB 37.959 37.959 41.222 -3.263
RESID 34 (I): H 9.984 9.984 8.040 1.944
RESID 35 (P): HA 4.196 4.196 3.839 0.357
RESID 36 (E): N 114.414 114.414 118.771 -4.357
RESID 36 (E): HA 4.087 4.087 3.851 0.236
RESID 36 (E): CA 57.861 57.861 57.064 0.797
RESID 36 (E): CB 28.091 28.091 29.433 -1.342
RESID 36 (E): H 8.557 8.557 8.417 0.140
RESID 37 (A): N 122.882 122.882 125.804 -2.922
RESID 37 (A): HA 4.467 4.467 4.973 -0.506
RESID 37 (A): CA 51.978 51.978 51.216 0.762
RESID 37 (A): CB 20.438 20.438 22.130 -1.692
RESID 37 (A): H 8.098 8.098 8.167 -0.069
RESID 38 (D): N 124.471 124.471 120.330 4.141
RESID 38 (D): HA 4.843 4.843 4.884 -0.041
RESID 38 (D): CA 52.614 52.614 53.850 -1.236
RESID 38 (D): CB 44.402 44.402 43.467 0.935
RESID 38 (D): H 8.988 8.988 8.827 0.161
RESID 39 (L): N 123.936 123.936 120.277 3.659
RESID 39 (L): HA 4.328 4.328 3.960 0.368
RESID 39 (L): CA 53.846 53.846 55.180 -1.334
RESID 39 (L): CB 41.220 41.220 41.791 -0.571
RESID 39 (L): H 8.115 8.115 7.561 0.554
RESID 40 (A): N 131.297 131.297 127.668 3.629
RESID 40 (A): HA 4.407 4.407 4.624 -0.217
RESID 40 (A): CA 48.784 48.784 51.128 -2.344
RESID 40 (A): CB 17.979 17.979 20.171 -2.192
RESID 40 (A): H 8.655 8.655 8.203 0.452
RESID 41 (P): HA 4.104 4.104 4.799 -0.695
RESID 41 (P): CA 61.391 61.391 61.885 -0.494
RESID 41 (P): CB 32.097 32.097 32.954 -0.857
RESID 42 (L): N 125.573 125.573 122.462 3.111
RESID 42 (L): HA 3.871 3.871 3.970 -0.099
RESID 42 (L): CA 57.861 57.861 58.433 -0.572
RESID 42 (L): CB 40.826 40.826 41.712 -0.885
RESID 42 (L): H 8.292 8.292 8.765 -0.473
RESID 43 (S): N 110.669 110.669 110.905 -0.236
RESID 43 (S): HA 4.144 4.144 4.143 0.001
RESID 43 (S): CA 60.497 60.497 61.123 -0.626
RESID 43 (S): CB 61.416 61.416 63.049 -1.633
RESID 43 (S): H 8.434 8.434 8.684 -0.250
RESID 44 (V): N 123.933 123.933 118.948 4.985
RESID 44 (V): HA 3.824 3.824 3.970 -0.146
RESID 44 (V): CA 64.924 64.924 63.929 0.995
RESID 44 (V): CB 31.135 31.135 32.236 -1.101
RESID 44 (V): H 7.156 7.156 7.412 -0.256
RESID 45 (L): N 121.150 121.150 122.043 -0.893
RESID 45 (L): HA 3.823 3.823 3.977 -0.154
RESID 45 (L): CA 56.852 56.852 58.625 -1.773
RESID 45 (L): CB 40.798 40.798 41.155 -0.357
RESID 45 (L): H 7.979 7.979 8.370 -0.391
RESID 46 (E): N 116.256 116.256 118.865 -2.609
RESID 46 (E): HA 3.808 3.808 4.027 -0.219
RESID 46 (E): CA 58.365 58.365 59.015 -0.650
RESID 46 (E): CB 29.624 29.624 29.513 0.111
RESID 46 (E): H 8.492 8.492 8.448 0.044
RESID 47 (Q): N 117.261 117.261 116.541 0.720
RESID 47 (Q): HA 4.279 4.279 4.258 0.021
RESID 47 (Q): CA 56.852 56.852 57.794 -0.942
RESID 47 (Q): CB 29.119 29.119 29.030 0.089
RESID 47 (Q): H 7.407 7.407 8.030 -0.623
RESID 48 (S): N 111.726 111.726 111.677 0.049
RESID 48 (S): HA 4.554 4.554 4.733 -0.179
RESID 48 (S): CA 57.956 57.956 58.595 -0.639
RESID 48 (S): CB 63.912 63.912 66.391 -2.479
RESID 48 (S): H 8.561 8.561 8.391 0.170
RESID 49 (G): N 111.545 111.545 109.994 1.551
RESID 49 (G): CA 43.894 43.894 44.404 -0.510
RESID 49 (G): H 7.836 7.836 7.537 0.299
RESID 50 (L): N 121.541 121.541 123.922 -2.381
RESID 50 (L): HA 4.239 4.239 4.611 -0.372
RESID 50 (L): CA 51.985 51.985 53.427 -1.442
RESID 50 (L): CB 42.674 42.674 41.337 1.337
RESID 50 (L): H 8.546 8.546 8.480 0.066
RESID 51 (P): HA 4.342 4.342 4.585 -0.243
RESID 51 (P): CB 31.639 31.639 32.718 -1.079
RESID 52 (A): N 127.008 127.008 122.370 4.638
RESID 52 (A): HA 3.849 3.849 4.157 -0.308
RESID 52 (A): CA 54.883 54.883 54.647 0.236
RESID 52 (A): CB 17.715 17.715 18.771 -1.056
RESID 52 (A): H 8.538 8.538 8.295 0.243
RESID 53 (K): N 114.535 114.535 118.356 -3.821
RESID 53 (K): HA 4.139 4.139 4.113 0.026
RESID 53 (K): CA 56.852 56.852 58.708 -1.856
RESID 53 (K): CB 31.386 31.386 31.623 -0.238
RESID 53 (K): H 8.326 8.326 8.379 -0.053
RESID 54 (L): N 118.515 118.515 120.169 -1.654
RESID 54 (L): HA 4.297 4.297 4.463 -0.166
RESID 54 (L): CA 53.485 53.485 53.906 -0.421
RESID 54 (L): CB 40.857 40.857 39.234 1.623
RESID 54 (L): H 7.745 7.745 7.928 -0.183
RESID 55 (R): N 117.612 117.612 117.752 -0.140
RESID 55 (R): HA 3.979 3.979 4.455 -0.476
RESID 55 (R): CA 56.949 56.949 54.716 2.233
RESID 55 (R): CB 28.613 28.613 30.439 -1.826
RESID 55 (R): H 6.938 6.938 7.886 -0.948
RESID 56 (H): N 123.269 123.269 122.382 0.887
RESID 56 (H): HA 4.614 4.614 4.287 0.327
RESID 56 (H): CA 54.879 54.879 58.051 -3.172
RESID 56 (H): CB 32.648 32.648 30.671 1.977
RESID 56 (H): H 7.237 7.237 8.086 -0.849
RESID 57 (E): N 120.895 120.895 121.282 -0.387
RESID 57 (E): HA 4.036 4.036 3.808 0.228
RESID 57 (E): CA 58.871 58.871 58.731 0.140
RESID 57 (E): CB 29.158 29.158 29.890 -0.732
RESID 57 (E): H 7.625 7.625 8.159 -0.534
RESID 58 (Q): N 118.664 118.664 114.285 4.379
RESID 58 (Q): HA 5.425 5.425 5.379 0.046
RESID 58 (Q): CA 54.910 54.910 54.677 0.233
RESID 58 (Q): CB 32.285 32.285 32.260 0.025
RESID 58 (Q): H 8.336 8.336 7.359 0.977
RESID 59 (I): N 123.505 123.505 119.088 4.417
RESID 59 (I): HA 4.523 4.523 5.308 -0.785
RESID 59 (I): CA 58.869 58.869 58.822 0.047
RESID 59 (I): CB 42.332 42.332 42.502 -0.170
RESID 59 (I): H 8.687 8.687 9.342 -0.655
RESID 60 (I): N 126.464 126.464 118.985 7.479
RESID 60 (I): HA 4.996 4.996 5.059 -0.063
RESID 60 (I): CA 57.357 57.357 59.562 -2.204
RESID 60 (I): CB 39.140 39.140 42.699 -3.559
RESID 60 (I): H 9.005 9.005 8.393 0.612
RESID 61 (F): N 124.441 124.441 123.338 1.103
RESID 61 (F): HA 5.792 5.792 5.155 0.637
RESID 61 (F): CA 56.178 56.178 56.272 -0.094
RESID 61 (F): CB 42.879 42.879 40.939 1.940
RESID 61 (F): H 8.933 8.933 9.201 -0.268
RESID 62 (H): N 117.494 117.494 121.116 -3.622
RESID 62 (H): HA 5.930 5.930 5.126 0.804
RESID 62 (H): CA 53.322 53.322 54.468 -1.146
RESID 62 (H): CB 35.673 35.673 33.267 2.406
RESID 62 (H): H 9.191 9.191 8.655 0.536
RESID 63 (C): N 120.220 120.220 113.220 7.000
RESID 63 (C): HA 5.032 5.032 4.099 0.932
RESID 63 (C): CA 56.131 56.131 57.037 -0.906
RESID 63 (C): CB 28.109 28.109 30.412 -2.303
RESID 63 (C): H 8.131 8.131 7.868 0.263
RESID 65 (A): N 119.272 119.272 117.933 1.339
RESID 65 (A): HA 5.088 5.088 4.477 0.611
RESID 65 (A): CA 49.793 49.793 52.322 -2.529
RESID 65 (A): CB 19.775 19.775 18.384 1.391
RESID 65 (A): H 8.972 8.972 8.094 0.878
RESID 66 (G): N 113.296 113.296 108.296 5.000
RESID 66 (G): CA 44.934 44.934 45.559 -0.625
RESID 66 (G): H 8.737 8.737 8.136 0.601
RESID 67 (K): N 121.300 121.300 118.496 2.804
RESID 67 (K): HA 4.208 4.208 3.790 0.418
RESID 67 (K): CA 58.400 58.400 57.348 1.052
RESID 67 (K): H 8.169 8.169 8.462 -0.293
RESID 68 (R): N 126.092 126.092 118.512 7.580
RESID 68 (R): HA 4.200 4.200 4.188 0.012
RESID 68 (R): H 9.067 9.067 7.821 1.246
RESID 69 (T): N 117.153 117.153 112.004 5.149
RESID 69 (T): HA 3.576 3.576 4.002 -0.426
RESID 69 (T): CA 65.397 65.397 66.024 -0.627
RESID 69 (T): CB 66.938 66.938 68.396 -1.458
RESID 69 (T): H 10.147 10.147 7.527 2.620
RESID 70 (S): N 113.686 113.686 118.278 -4.592
RESID 70 (S): HA 4.126 4.126 4.168 -0.042
RESID 70 (S): CA 61.391 61.391 61.140 0.251
RESID 70 (S): CB 65.425 65.425 62.368 3.057
RESID 70 (S): H 7.347 7.347 8.738 -1.391
RESID 71 (N): N 118.257 118.257 120.681 -2.424
RESID 71 (N): HA 4.191 4.191 4.664 -0.473
RESID 71 (N): CA 54.596 54.596 54.899 -0.303
RESID 71 (N): CB 38.391 38.391 38.863 -0.472
RESID 71 (N): H 7.863 7.863 7.938 -0.075
RESID 72 (N): N 115.529 115.529 116.341 -0.812
RESID 72 (N): HA 5.126 5.126 4.935 0.191
RESID 72 (N): CA 52.343 52.343 52.598 -0.255
RESID 72 (N): CB 39.165 39.165 38.927 0.238
RESID 72 (N): H 7.252 7.252 8.505 -1.253
RESID 73 (A): N 125.388 125.388 122.354 3.034
RESID 73 (A): HA 3.706 3.706 4.051 -0.345
RESID 73 (A): CA 56.348 56.348 54.056 2.292
RESID 73 (A): CB 18.528 18.528 18.776 -0.248
RESID 73 (A): H 7.102 7.102 7.327 -0.225
RESID 74 (D): N 115.501 115.501 118.707 -3.206
RESID 74 (D): HA 4.218 4.218 4.493 -0.275
RESID 74 (D): CA 55.844 55.844 56.536 -0.692
RESID 74 (D): CB 38.699 38.699 40.992 -2.293
RESID 74 (D): H 8.365 8.365 8.239 0.126
RESID 75 (K): N 122.469 122.469 120.191 2.278
RESID 75 (K): HA 4.028 4.028 4.053 -0.025
RESID 75 (K): CA 57.861 57.861 58.528 -0.666
RESID 75 (K): CB 31.660 31.660 32.032 -0.372
RESID 75 (K): H 7.570 7.570 7.522 0.048
RESID 76 (L): N 119.196 119.196 118.276 0.920
RESID 76 (L): HA 3.540 3.540 3.586 -0.046
RESID 76 (L): CA 56.852 56.852 57.774 -0.922
RESID 76 (L): CB 39.239 39.239 40.221 -0.982
RESID 76 (L): H 8.069 8.069 7.463 0.606
RESID 77 (A): N 120.302 120.302 120.892 -0.590
RESID 77 (A): HA 3.973 3.973 4.052 -0.079
RESID 77 (A): CA 53.792 53.792 54.353 -0.561
RESID 77 (A): CB 17.353 17.353 18.364 -1.011
RESID 77 (A): H 8.062 8.062 7.291 0.771
RESID 78 (A): N 119.602 119.602 118.802 0.800
RESID 78 (A): HA 4.138 4.138 4.300 -0.162
RESID 78 (A): CA 54.049 54.049 52.702 1.347
RESID 78 (A): CB 17.520 17.520 18.548 -1.028
RESID 78 (A): H 7.272 7.272 7.631 -0.359
RESID 79 (I): N 118.809 118.809 117.444 1.365
RESID 79 (I): HA 3.799 3.799 4.036 -0.237
RESID 79 (I): CA 63.614 63.614 62.722 0.892
RESID 79 (I): CB 38.422 38.422 40.277 -1.855
RESID 79 (I): H 8.170 8.170 7.491 0.679
RESID 80 (A): N 118.736 118.736 121.536 -2.800
RESID 80 (A): HA 4.443 4.443 4.497 -0.054
RESID 80 (A): CA 50.801 50.801 52.398 -1.597
RESID 80 (A): CB 19.612 19.612 19.762 -0.150
RESID 80 (A): H 7.853 7.853 8.214 -0.361
RESID 81 (A): N 124.485 124.485 122.166 2.319
RESID 81 (A): HA 4.443 4.443 4.506 -0.063
RESID 81 (A): CA 51.305 51.305 51.820 -0.515
RESID 81 (A): CB 16.511 16.511 17.852 -1.341
RESID 81 (A): H 7.190 7.190 7.657 -0.467
RESID 83 (A): N 128.367 128.367 123.194 5.173
RESID 83 (A): HA 4.130 4.130 4.024 0.106
RESID 83 (A): CA 52.314 52.314 52.647 -0.333
RESID 83 (A): CB 19.001 19.001 19.302 -0.301
RESID 83 (A): H 8.472 8.472 7.223 1.249
RESID 84 (E): N 122.108 122.108 119.735 2.373
RESID 84 (E): HA 4.224 4.224 3.941 0.283
RESID 84 (E): CA 55.937 55.937 56.585 -0.648
RESID 84 (E): CB 30.213 30.213 27.991 2.221
RESID 84 (E): H 8.101 8.101 8.104 -0.003
RESID 85 (I): N 122.808 122.808 123.728 -0.920
RESID 85 (I): HA 5.226 5.226 4.951 0.275
RESID 85 (I): CA 58.365 58.365 58.563 -0.198
RESID 85 (I): CB 39.707 39.707 41.236 -1.528
RESID 85 (I): H 7.839 7.839 7.422 0.417
RESID 86 (F): N 122.937 122.937 120.127 2.810
RESID 86 (F): HA 5.393 5.393 4.729 0.664
RESID 86 (F): CA 54.509 54.509 56.680 -2.171
RESID 86 (F): CB 42.878 42.878 42.392 0.485
RESID 86 (F): H 8.986 8.986 8.022 0.964
RESID 87 (L): N 120.712 120.712 122.282 -1.570
RESID 87 (L): HA 5.302 5.302 5.219 0.083
RESID 87 (L): CA 51.810 51.810 53.680 -1.870
RESID 87 (L): CB 42.059 42.059 44.860 -2.801
RESID 87 (L): H 8.789 8.789 8.795 -0.006
RESID 88 (L): N 125.020 125.020 128.515 -3.495
RESID 88 (L): HA 4.434 4.434 4.469 -0.035
RESID 88 (L): CA 54.331 54.331 54.538 -0.207
RESID 88 (L): CB 42.648 42.648 40.254 2.394
RESID 88 (L): H 8.227 8.227 8.422 -0.195
RESID 89 (E): N 136.369 136.369 119.258 17.111
RESID 89 (E): HA 3.881 3.881 4.020 -0.139
RESID 89 (E): H 9.343 9.343 8.307 1.036
RESID 90 (D): N 120.709 120.709 121.816 -1.107
RESID 90 (D): HA 4.175 4.175 4.739 -0.564
RESID 90 (D): H 9.022 9.022 8.346 0.676
RESID 91 (G): N 105.049 105.049 112.973 -7.924
RESID 91 (G): CA 46.263 46.263 47.246 -0.983
RESID 91 (G): H 7.858 7.858 8.812 -0.954
RESID 92 (I): N 122.127 122.127 121.453 0.674
RESID 92 (I): HA 3.888 3.888 4.396 -0.508
RESID 92 (I): CA 61.900 61.900 60.525 1.375
RESID 92 (I): CB 37.243 37.243 38.456 -1.213
RESID 92 (I): H 8.076 8.076 8.537 -0.461
RESID 93 (D): N 127.038 127.038 120.881 6.157
RESID 93 (D): HA 4.443 4.443 4.409 0.034
RESID 93 (D): CA 57.357 57.357 57.941 -0.584
RESID 93 (D): CB 38.194 38.194 40.645 -2.451
RESID 93 (D): H 9.089 9.089 8.632 0.457
RESID 94 (G): N 111.411 111.411 107.901 3.510
RESID 94 (G): CA 44.750 44.750 46.697 -1.947
RESID 94 (G): H 8.046 8.046 7.612 0.434
RESID 95 (W): N 127.574 127.574 123.605 3.969
RESID 95 (W): HA 3.798 3.798 4.180 -0.382
RESID 95 (W): CA 60.852 60.852 59.431 1.421
RESID 95 (W): CB 28.663 28.663 29.288 -0.625
RESID 95 (W): H 7.918 7.918 7.538 0.380
RESID 96 (K): N 117.374 117.374 119.628 -2.254
RESID 96 (K): HA 4.079 4.079 3.767 0.312
RESID 96 (K): CA 59.091 59.091 58.720 0.371
RESID 96 (K): CB 31.623 31.623 32.149 -0.526
RESID 96 (K): H 8.625 8.625 8.034 0.592
RESID 97 (K): N 123.490 123.490 119.705 3.785
RESID 97 (K): HA 4.021 4.021 4.068 -0.047
RESID 97 (K): CA 58.787 58.787 58.782 0.005
RESID 97 (K): CB 31.542 31.542 32.188 -0.646
RESID 97 (K): H 8.233 8.233 8.068 0.165
RESID 98 (A): N 120.321 120.321 118.486 1.835
RESID 98 (A): HA 4.246 4.246 4.401 -0.155
RESID 98 (A): CA 51.305 51.305 51.013 0.292
RESID 98 (A): CB 17.744 17.744 18.562 -0.818
RESID 98 (A): H 7.480 7.480 7.201 0.279
RESID 99 (G): N 106.984 106.984 108.731 -1.747
RESID 99 (G): CA 44.246 44.246 46.135 -1.889
RESID 99 (G): H 7.866 7.866 8.090 -0.224
RESID 100 (L): N 122.993 122.993 122.279 0.714
RESID 100 (L): HA 4.277 4.277 4.402 -0.125
RESID 100 (L): CA 52.314 52.314 50.528 1.786
RESID 100 (L): CB 36.704 36.704 42.973 -6.269
RESID 100 (L): H 6.943 6.943 6.965 -0.022
RESID 101 (P): HA 4.547 4.547 4.584 -0.037
RESID 101 (P): CB 32.097 32.097 31.766 0.331
RESID 102 (V): N 111.514 111.514 118.205 -6.691
RESID 102 (V): HA 4.455 4.455 4.290 0.165
RESID 102 (V): CA 58.869 58.869 60.733 -1.864
RESID 102 (V): CB 35.351 35.351 32.420 2.931
RESID 102 (V): H 7.964 7.964 8.122 -0.158
RESID 103 (A): N 126.676 126.676 124.266 2.410
RESID 103 (A): HA 4.528 4.528 4.193 0.335
RESID 103 (A): CA 49.793 49.793 51.412 -1.619
RESID 103 (A): CB 18.589 18.589 16.383 2.206
RESID 103 (A): H 8.933 8.933 8.386 0.547
RESID 104 (V): N 120.800 120.800 116.513 4.287
RESID 104 (V): HA 4.520 4.520 4.483 0.037
RESID 104 (V): CA 59.374 59.374 60.378 -1.004
RESID 104 (V): CB 33.884 33.884 33.328 0.556
RESID 104 (V): H 8.195 8.195 7.600 0.595
RESID 105 (N): N 123.826 123.826 122.704 1.122
RESID 105 (N): HA 4.731 4.731 4.732 -0.001
RESID 105 (N): CA 53.200 53.200 53.266 -0.066
RESID 105 (N): CB 37.959 37.959 39.529 -1.570
RESID 105 (N): H 8.119 8.119 8.972 -0.853
RESID 106 (K): N 123.804 123.804 121.281 2.523
RESID 106 (K): H 8.340 8.340 8.227 0.113
RESID 107 (S): H 8.126 8.126 8.478 -0.352
N HA C CA CB H
RESID 3 (T): 6.526 -0.033 ----- -0.323 0.798 -0.235
RESID 4 (T): 7.204 1.222 ----- -2.020 0.478 0.642
RESID 5 (I): -3.948 0.443 ----- -1.298 0.452 0.017
RESID 6 (S): 0.235 0.045 ----- ----- ----- 0.515
RESID 7 (P): ----- -0.468 ----- 2.360 0.729 -----
RESID 8 (H): 0.384 -0.808 ----- 3.231 -3.081 -0.300
RESID 9 (D): 0.846 -0.328 ----- -0.187 -3.398 -0.376
RESID 10 (A): 1.842 -0.298 ----- -0.681 -0.857 1.265
RESID 11 (Q): 0.624 -0.106 ----- 0.582 -0.856 -0.541
RESID 12 (E): 0.905 -0.185 ----- 0.096 -1.513 -0.298
RESID 13 (L): 0.444 -0.029 ----- -1.186 -0.140 -0.001
RESID 14 (I): 4.815 0.045 ----- -0.877 -0.035 0.206
RESID 15 (A): 6.066 -0.041 ----- 1.610 -1.503 -0.346
RESID 16 (R): -1.287 -0.151 ----- -1.346 -2.631 -1.265
RESID 17 (G): 2.747 ----- ----- -0.411 ----- -0.302
RESID 18 (A): -2.152 -0.311 ----- -0.551 -0.485 0.461
RESID 19 (K): -6.487 -0.758 ----- -1.557 -1.245 -0.945
RESID 20 (L): 0.513 -0.179 ----- -1.226 -1.262 -0.050
RESID 21 (I): 3.700 0.064 ----- 0.504 -0.997 0.152
RESID 22 (D): 3.175 -1.352 ----- -1.805 2.422 -0.335
RESID 23 (I): -3.248 0.974 ----- -1.620 1.096 0.075
RESID 24 (R): 3.794 -0.308 ----- 0.222 -1.061 -0.009
RESID 25 (D): -4.576 -0.301 ----- 0.672 -1.103 -0.389
RESID 26 (A): 1.210 -0.530 ----- 1.386 -1.807 0.358
RESID 27 (D): -3.751 -0.023 ----- -1.421 -0.979 -0.047
RESID 28 (E): 1.431 0.027 ----- -0.430 -0.162 -1.395
RESID 29 (Y): 0.488 0.010 ----- 0.428 0.790 0.018
RESID 30 (L): -0.510 -0.127 ----- -1.450 -0.248 0.436
RESID 31 (R): 1.120 -0.105 ----- -0.131 -0.178 -1.035
RESID 32 (E): 1.969 0.251 ----- -0.403 0.066 -0.274
RESID 33 (H): 2.436 -0.116 ----- -2.484 -2.728 0.018
RESID 34 (I): 11.579 -0.092 ----- 0.219 -3.263 1.944
RESID 35 (P): ----- 0.357 ----- ----- ----- -----
RESID 36 (E): -4.357 0.236 ----- 0.797 -1.342 0.140
RESID 37 (A): -2.922 -0.506 ----- 0.762 -1.692 -0.069
RESID 38 (D): 4.141 -0.041 ----- -1.236 0.935 0.161
RESID 39 (L): 3.659 0.368 ----- -1.334 -0.571 0.554
RESID 40 (A): 3.629 -0.217 ----- -2.344 -2.192 0.452
RESID 41 (P): ----- -0.695 ----- -0.494 -0.857 -----
RESID 42 (L): 3.111 -0.099 ----- -0.572 -0.885 -0.473
RESID 43 (S): -0.236 0.001 ----- -0.626 -1.633 -0.250
RESID 44 (V): 4.985 -0.146 ----- 0.995 -1.101 -0.256
RESID 45 (L): -0.893 -0.154 ----- -1.773 -0.357 -0.391
RESID 46 (E): -2.609 -0.219 ----- -0.650 0.111 0.044
RESID 47 (Q): 0.720 0.021 ----- -0.942 0.089 -0.623
RESID 48 (S): 0.049 -0.179 ----- -0.639 -2.479 0.170
RESID 49 (G): 1.551 ----- ----- -0.510 ----- 0.299
RESID 50 (L): -2.381 -0.372 ----- -1.442 1.337 0.066
RESID 51 (P): ----- -0.243 ----- ----- -1.079 -----
RESID 52 (A): 4.638 -0.308 ----- 0.236 -1.056 0.243
RESID 53 (K): -3.821 0.026 ----- -1.856 -0.238 -0.053
RESID 54 (L): -1.654 -0.166 ----- -0.421 1.623 -0.183
RESID 55 (R): -0.140 -0.476 ----- 2.233 -1.826 -0.948
RESID 56 (H): 0.887 0.327 ----- -3.172 1.977 -0.849
RESID 57 (E): -0.387 0.228 ----- 0.140 -0.732 -0.534
RESID 58 (Q): 4.379 0.046 ----- 0.233 0.025 0.977
RESID 59 (I): 4.417 -0.785 ----- 0.047 -0.170 -0.655
RESID 60 (I): 7.479 -0.063 ----- -2.204 -3.559 0.612
RESID 61 (F): 1.103 0.637 ----- -0.094 1.940 -0.268
RESID 62 (H): -3.622 0.804 ----- -1.146 2.406 0.536
RESID 63 (C): 7.000 0.932 ----- -0.906 -2.303 0.263
RESID 65 (A): 1.339 0.611 ----- -2.529 1.391 0.878
RESID 66 (G): 5.000 ----- ----- -0.625 ----- 0.601
RESID 67 (K): 2.804 0.418 ----- 1.052 ----- -0.293
RESID 68 (R): 7.580 0.012 ----- ----- ----- 1.246
RESID 69 (T): 5.149 -0.426 ----- -0.627 -1.458 2.620
RESID 70 (S): -4.592 -0.042 ----- 0.251 3.057 -1.391
RESID 71 (N): -2.424 -0.473 ----- -0.303 -0.472 -0.075
RESID 72 (N): -0.812 0.191 ----- -0.255 0.238 -1.253
RESID 73 (A): 3.034 -0.345 ----- 2.292 -0.248 -0.225
RESID 74 (D): -3.206 -0.275 ----- -0.692 -2.293 0.126
RESID 75 (K): 2.278 -0.025 ----- -0.666 -0.372 0.048
RESID 76 (L): 0.920 -0.046 ----- -0.922 -0.982 0.606
RESID 77 (A): -0.590 -0.079 ----- -0.561 -1.011 0.771
RESID 78 (A): 0.800 -0.162 ----- 1.347 -1.028 -0.359
RESID 79 (I): 1.365 -0.237 ----- 0.892 -1.855 0.679
RESID 80 (A): -2.800 -0.054 ----- -1.597 -0.150 -0.361
RESID 81 (A): 2.319 -0.063 ----- -0.515 -1.341 -0.467
RESID 83 (A): 5.173 0.106 ----- -0.333 -0.301 1.249
RESID 84 (E): 2.373 0.283 ----- -0.648 2.221 -0.003
RESID 85 (I): -0.920 0.275 ----- -0.198 -1.528 0.417
RESID 86 (F): 2.810 0.664 ----- -2.171 0.485 0.964
RESID 87 (L): -1.570 0.083 ----- -1.870 -2.801 -0.006
RESID 88 (L): -3.495 -0.035 ----- -0.207 2.394 -0.195
RESID 89 (E): 17.111 -0.139 ----- ----- ----- 1.036
RESID 90 (D): -1.107 -0.564 ----- ----- ----- 0.676
RESID 91 (G): -7.924 ----- ----- -0.983 ----- -0.954
RESID 92 (I): 0.674 -0.508 ----- 1.375 -1.213 -0.461
RESID 93 (D): 6.157 0.034 ----- -0.584 -2.451 0.457
RESID 94 (G): 3.510 ----- ----- -1.947 ----- 0.434
RESID 95 (W): 3.969 -0.382 ----- 1.421 -0.625 0.380
RESID 96 (K): -2.254 0.312 ----- 0.371 -0.526 0.592
RESID 97 (K): 3.785 -0.047 ----- 0.005 -0.646 0.165
RESID 98 (A): 1.835 -0.155 ----- 0.292 -0.818 0.279
RESID 99 (G): -1.747 ----- ----- -1.889 ----- -0.224
RESID 100 (L): 0.714 -0.125 ----- 1.786 -6.269 -0.022
RESID 101 (P): ----- -0.037 ----- ----- 0.331 -----
RESID 102 (V): -6.691 0.165 ----- -1.864 2.931 -0.158
RESID 103 (A): 2.410 0.335 ----- -1.619 2.206 0.547
RESID 104 (V): 4.287 0.037 ----- -1.004 0.556 0.595
RESID 105 (N): 1.122 -0.001 ----- -0.066 -1.570 -0.853
RESID 106 (K): 2.523 ----- ----- ----- ----- 0.113
RESID 107 (S): ----- ----- ----- ----- ----- -0.352
DATA CS_STAT_INFO N RMS: 3.984 ppm Count: 98 Average Difference: -1.190 +/- 3.822 ppm
DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 108 Average Difference: 0.018 +/- 0.389 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: 1.299 ppm Count: 95 Average Difference: 0.459 +/- 1.222 ppm
DATA CS_STAT_INFO CB RMS: 1.671 ppm Count: 90 Average Difference: 0.550 +/- 1.587 ppm
DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 99 Average Difference: -0.038 +/- 0.662 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 2 (L): N 120.763 120.763 121.155 -0.392
RESID 2 (L): HA 4.481 4.481 4.144 0.337
RESID 2 (L): CA 53.827 53.827 56.411 -2.584
RESID 2 (L): CB 42.229 42.229 41.939 0.290
RESID 2 (L): H 7.874 7.874 8.482 -0.608
RESID 3 (T): N 118.330 118.330 108.955 9.375
RESID 3 (T): HA 4.469 4.469 4.457 0.012
RESID 3 (T): CA 61.391 61.391 61.832 -0.441
RESID 3 (T): CB 69.496 69.496 69.221 0.275
RESID 3 (T): H 7.905 7.905 7.824 0.081
RESID 4 (T): N 122.024 122.024 112.390 9.634
RESID 4 (T): HA 5.246 5.246 4.072 1.174
RESID 4 (T): CA 61.595 61.595 62.972 -1.377
RESID 4 (T): CB 69.027 69.027 67.772 1.255
RESID 4 (T): H 8.504 8.504 7.942 0.562
RESID 5 (I): N 122.667 122.667 125.609 -2.942
RESID 5 (I): HA 4.973 4.973 4.464 0.509
RESID 5 (I): CA 57.971 57.971 60.468 -2.497
RESID 5 (I): CB 41.724 41.724 41.445 0.279
RESID 5 (I): H 8.903 8.903 7.853 1.050
RESID 6 (S): N 123.156 123.156 121.958 1.198
RESID 6 (S): HA 4.785 4.785 4.857 -0.072
RESID 6 (S): H 9.139 9.139 8.635 0.504
RESID 7 (P): HA 4.005 4.005 4.624 -0.619
RESID 7 (P): CA 65.510 65.510 63.439 2.071
RESID 7 (P): CB 30.924 30.924 30.788 0.136
RESID 8 (H): N 114.319 114.319 120.251 -5.932
RESID 8 (H): HA 3.989 3.989 4.515 -0.526
RESID 8 (H): CA 60.050 60.050 57.834 2.216
RESID 8 (H): CB 28.613 28.613 30.647 -2.034
RESID 8 (H): H 8.081 8.081 8.270 -0.189
RESID 9 (D): N 121.300 121.300 121.675 -0.375
RESID 9 (D): HA 4.358 4.358 4.389 -0.031
RESID 9 (D): CA 56.455 56.455 56.856 -0.401
RESID 9 (D): CB 38.699 38.699 41.626 -2.927
RESID 9 (D): H 7.620 7.620 8.022 -0.402
RESID 10 (A): N 123.991 123.991 122.391 1.600
RESID 10 (A): HA 3.770 3.770 3.962 -0.192
RESID 10 (A): CA 54.331 54.331 55.342 -1.011
RESID 10 (A): CB 17.549 17.549 18.197 -0.648
RESID 10 (A): H 8.808 8.808 7.469 1.339
RESID 11 (Q): N 118.128 118.128 117.484 0.644
RESID 11 (Q): HA 3.991 3.991 4.147 -0.156
RESID 11 (Q): CA 59.521 59.521 59.038 0.483
RESID 11 (Q): CB 27.605 27.605 28.481 -0.876
RESID 11 (Q): H 8.332 8.332 8.705 -0.373
RESID 12 (E): N 119.307 119.307 118.774 0.533
RESID 12 (E): HA 4.023 4.023 4.145 -0.122
RESID 12 (E): CA 58.476 58.476 58.480 -0.004
RESID 12 (E): CB 28.532 28.532 30.089 -1.557
RESID 12 (E): H 7.191 7.191 7.365 -0.174
RESID 13 (L): N 120.678 120.678 120.086 0.592
RESID 13 (L): HA 3.880 3.880 3.890 -0.010
RESID 13 (L): CA 56.852 56.852 58.019 -1.167
RESID 13 (L): CB 40.920 40.920 41.004 -0.084
RESID 13 (L): H 7.554 7.554 7.670 -0.116
RESID 14 (I): N 123.021 123.021 118.413 4.608
RESID 14 (I): HA 3.892 3.892 3.630 0.262
RESID 14 (I): CA 63.912 63.912 64.769 -0.857
RESID 14 (I): CB 38.115 38.115 38.128 -0.013
RESID 14 (I): H 8.710 8.710 8.562 0.148
RESID 15 (A): N 124.504 124.504 117.652 6.852
RESID 15 (A): HA 4.164 4.164 4.229 -0.065
RESID 15 (A): CA 54.257 54.257 52.487 1.770
RESID 15 (A): CB 17.040 17.040 18.727 -1.687
RESID 15 (A): H 7.758 7.758 8.021 -0.263
RESID 16 (R): N 115.990 115.990 117.342 -1.352
RESID 16 (R): HA 4.385 4.385 4.521 -0.136
RESID 16 (R): CA 55.416 55.416 56.682 -1.266
RESID 16 (R): CB 29.771 29.771 32.132 -2.361
RESID 16 (R): H 7.252 7.252 8.484 -1.232
RESID 17 (G): N 107.981 107.981 105.479 2.502
RESID 17 (G): CA 44.761 44.761 45.252 -0.491
RESID 17 (G): H 7.749 7.749 8.197 -0.448
RESID 18 (A): N 123.914 123.914 126.485 -2.571
RESID 18 (A): HA 4.223 4.223 4.321 -0.098
RESID 18 (A): CA 52.270 52.270 52.718 -0.448
RESID 18 (A): CB 18.643 18.643 18.814 -0.171
RESID 18 (A): H 7.940 7.940 7.738 0.202
RESID 19 (K): N 119.436 119.436 124.207 -4.771
RESID 19 (K): HA 4.301 4.301 4.534 -0.233
RESID 19 (K): CA 52.818 52.818 54.636 -1.818
RESID 19 (K): CB 32.856 32.856 33.226 -0.370
RESID 19 (K): H 7.544 7.544 7.953 -0.409
RESID 20 (L): N 127.401 127.401 127.527 -0.126
RESID 20 (L): HA 5.100 5.100 4.968 0.132
RESID 20 (L): CA 52.314 52.314 53.495 -1.181
RESID 20 (L): CB 43.235 43.235 44.739 -1.504
RESID 20 (L): H 8.727 8.727 8.169 0.558
RESID 21 (I): N 128.186 128.186 121.322 6.864
RESID 21 (I): HA 4.549 4.549 4.514 0.035
RESID 21 (I): CA 59.589 59.589 58.459 1.131
RESID 21 (I): CB 38.559 38.559 40.883 -2.324
RESID 21 (I): H 9.356 9.356 8.504 0.852
RESID 22 (D): N 129.968 129.968 121.955 8.013
RESID 22 (D): HA 3.809 3.809 5.059 -1.250
RESID 22 (D): CA 51.435 51.435 53.435 -2.000
RESID 22 (D): CB 42.103 42.103 41.029 1.074
RESID 22 (D): H 8.589 8.589 8.523 0.066
RESID 23 (I): N 116.266 116.266 120.003 -3.737
RESID 23 (I): HA 5.229 5.229 4.351 0.878
RESID 23 (I): CA 59.374 59.374 60.889 -1.515
RESID 23 (I): CB 37.327 37.327 35.521 1.806
RESID 23 (I): H 7.842 7.842 7.735 0.107
RESID 24 (R): N 125.001 125.001 121.930 3.071
RESID 24 (R): HA 4.169 4.169 4.537 -0.368
RESID 24 (R): CA 55.943 55.943 55.364 0.579
RESID 24 (R): CB 30.135 30.135 31.481 -1.346
RESID 24 (R): H 8.195 8.195 8.050 0.145
RESID 25 (D): N 112.839 112.839 117.615 -4.776
RESID 25 (D): HA 4.537 4.537 4.929 -0.392
RESID 25 (D): CA 53.870 53.870 52.959 0.911
RESID 25 (D): CB 41.327 41.327 43.117 -1.790
RESID 25 (D): H 7.625 7.625 8.038 -0.413
RESID 26 (A): N 122.145 122.145 121.610 0.535
RESID 26 (A): HA 3.931 3.931 4.249 -0.318
RESID 26 (A): CA 54.931 54.931 53.804 1.127
RESID 26 (A): CB 17.520 17.520 19.895 -2.375
RESID 26 (A): H 8.730 8.730 8.510 0.220
RESID 27 (D): N 115.380 115.380 119.393 -4.013
RESID 27 (D): HA 4.299 4.299 4.295 0.004
RESID 27 (D): CA 56.451 56.451 58.377 -1.926
RESID 27 (D): CB 39.174 39.174 40.193 -1.019
RESID 27 (D): H 8.686 8.686 8.709 -0.023
RESID 28 (E): N 120.081 120.081 119.467 0.614
RESID 28 (E): HA 4.086 4.086 4.049 0.037
RESID 28 (E): CA 58.326 58.326 58.968 -0.642
RESID 28 (E): CB 28.689 28.689 28.575 0.114
RESID 28 (E): H 7.397 7.397 8.889 -1.492
RESID 29 (Y): N 121.205 121.205 119.893 1.312
RESID 29 (Y): HA 4.083 4.083 4.218 -0.135
RESID 29 (Y): CA 60.378 60.378 60.273 0.105
RESID 29 (Y): CB 38.699 38.699 37.884 0.815
RESID 29 (Y): H 7.488 7.488 7.829 -0.341
RESID 30 (L): N 118.828 118.828 118.399 0.429
RESID 30 (L): HA 3.909 3.909 3.886 0.023
RESID 30 (L): CA 56.348 56.348 56.783 -0.435
RESID 30 (L): CB 41.240 41.240 42.317 -1.077
RESID 30 (L): H 8.200 8.200 7.915 0.285
RESID 31 (R): N 118.220 118.220 117.073 1.147
RESID 31 (R): HA 4.101 4.101 3.987 0.114
RESID 31 (R): CA 58.365 58.365 59.021 -0.656
RESID 31 (R): CB 30.196 30.196 30.613 -0.417
RESID 31 (R): H 7.108 7.108 7.746 -0.638
RESID 32 (E): N 117.980 117.980 114.652 3.328
RESID 32 (E): HA 4.885 4.885 4.449 0.436
RESID 32 (E): CA 55.339 55.339 56.012 -0.673
RESID 32 (E): CB 31.698 31.698 32.379 -0.681
RESID 32 (E): H 7.495 7.495 7.741 -0.246
RESID 33 (H): N 118.257 118.257 117.577 0.680
RESID 33 (H): HA 4.552 4.552 4.769 -0.217
RESID 33 (H): CA 53.766 53.766 55.595 -1.829
RESID 33 (H): CB 29.940 29.940 32.418 -2.478
RESID 33 (H): H 8.274 8.274 8.299 -0.025
RESID 34 (I): N 127.809 127.809 115.298 12.511
RESID 34 (I): HA 3.946 3.946 4.090 -0.144
RESID 34 (I): CA 59.682 59.682 60.000 -0.318
RESID 34 (I): CB 37.959 37.959 41.737 -3.778
RESID 34 (I): H 9.984 9.984 7.922 2.062
RESID 35 (P): HA 4.196 4.196 3.661 0.535
RESID 36 (E): N 114.414 114.414 119.578 -5.164
RESID 36 (E): HA 4.087 4.087 3.752 0.335
RESID 36 (E): CA 57.861 57.861 57.536 0.325
RESID 36 (E): CB 28.091 28.091 29.059 -0.968
RESID 36 (E): H 8.557 8.557 7.876 0.681
RESID 37 (A): N 122.882 122.882 124.795 -1.913
RESID 37 (A): HA 4.467 4.467 5.048 -0.581
RESID 37 (A): CA 51.978 51.978 51.042 0.936
RESID 37 (A): CB 20.438 20.438 22.415 -1.977
RESID 37 (A): H 8.098 8.098 8.156 -0.058
RESID 38 (D): N 124.471 124.471 118.222 6.249
RESID 38 (D): HA 4.843 4.843 4.781 0.062
RESID 38 (D): CA 52.614 52.614 53.480 -0.866
RESID 38 (D): CB 44.402 44.402 44.397 0.005
RESID 38 (D): H 8.988 8.988 8.571 0.417
RESID 39 (L): N 123.936 123.936 125.760 -1.824
RESID 39 (L): HA 4.328 4.328 3.995 0.333
RESID 39 (L): CA 53.846 53.846 55.593 -1.748
RESID 39 (L): CB 41.220 41.220 41.285 -0.065
RESID 39 (L): H 8.115 8.115 8.277 -0.162
RESID 40 (A): N 131.297 131.297 128.888 2.409
RESID 40 (A): HA 4.407 4.407 4.651 -0.244
RESID 40 (A): CA 48.784 48.784 50.398 -1.613
RESID 40 (A): CB 17.979 17.979 19.942 -1.963
RESID 40 (A): H 8.655 8.655 8.233 0.422
RESID 41 (P): HA 4.104 4.104 4.851 -0.747
RESID 41 (P): CA 61.391 61.391 61.960 -0.569
RESID 41 (P): CB 32.097 32.097 33.026 -0.929
RESID 42 (L): N 125.573 125.573 124.413 1.160
RESID 42 (L): HA 3.871 3.871 3.817 0.054
RESID 42 (L): CA 57.861 57.861 59.351 -1.490
RESID 42 (L): CB 40.826 40.826 41.985 -1.159
RESID 42 (L): H 8.292 8.292 8.689 -0.397
RESID 43 (S): N 110.669 110.669 113.305 -2.636
RESID 43 (S): HA 4.144 4.144 4.027 0.117
RESID 43 (S): CA 60.497 60.497 62.021 -1.524
RESID 43 (S): CB 61.416 61.416 62.903 -1.487
RESID 43 (S): H 8.434 8.434 8.431 0.003
RESID 44 (V): N 123.933 123.933 120.957 2.976
RESID 44 (V): HA 3.824 3.824 3.714 0.110
RESID 44 (V): CA 64.924 64.924 66.519 -1.595
RESID 44 (V): CB 31.135 31.135 32.079 -0.944
RESID 44 (V): H 7.156 7.156 8.446 -1.290
RESID 45 (L): N 121.150 121.150 120.771 0.379
RESID 45 (L): HA 3.823 3.823 3.915 -0.092
RESID 45 (L): CA 56.852 56.852 58.217 -1.365
RESID 45 (L): CB 40.798 40.798 41.020 -0.222
RESID 45 (L): H 7.979 7.979 7.810 0.169
RESID 46 (E): N 116.256 116.256 115.720 0.536
RESID 46 (E): HA 3.808 3.808 4.113 -0.305
RESID 46 (E): CA 58.365 58.365 58.398 -0.033
RESID 46 (E): CB 29.624 29.624 29.850 -0.226
RESID 46 (E): H 8.492 8.492 8.214 0.278
RESID 47 (Q): N 117.261 117.261 116.658 0.603
RESID 47 (Q): HA 4.279 4.279 4.220 0.059
RESID 47 (Q): CA 56.852 56.852 57.827 -0.975
RESID 47 (Q): CB 29.119 29.119 29.916 -0.797
RESID 47 (Q): H 7.407 7.407 7.833 -0.426
RESID 48 (S): N 111.726 111.726 110.951 0.775
RESID 48 (S): HA 4.554 4.554 4.615 -0.061
RESID 48 (S): CA 57.956 57.956 58.521 -0.565
RESID 48 (S): CB 63.912 63.912 65.724 -1.812
RESID 48 (S): H 8.561 8.561 8.503 0.058
RESID 49 (G): N 111.545 111.545 109.189 2.356
RESID 49 (G): CA 43.894 43.894 44.534 -0.640
RESID 49 (G): H 7.836 7.836 7.358 0.478
RESID 50 (L): N 121.541 121.541 122.626 -1.085
RESID 50 (L): HA 4.239 4.239 4.364 -0.125
RESID 50 (L): CA 51.985 51.985 54.492 -2.506
RESID 50 (L): CB 42.674 42.674 41.103 1.571
RESID 50 (L): H 8.546 8.546 8.498 0.048
RESID 51 (P): HA 4.342 4.342 4.615 -0.273
RESID 51 (P): CB 31.639 31.639 32.571 -0.932
RESID 52 (A): N 127.008 127.008 120.835 6.173
RESID 52 (A): HA 3.849 3.849 4.280 -0.431
RESID 52 (A): CA 54.883 54.883 54.181 0.702
RESID 52 (A): CB 17.715 17.715 19.063 -1.348
RESID 52 (A): H 8.538 8.538 8.232 0.306
RESID 53 (K): N 114.535 114.535 117.865 -3.330
RESID 53 (K): HA 4.139 4.139 4.060 0.079
RESID 53 (K): CA 56.852 56.852 58.795 -1.943
RESID 53 (K): CB 31.386 31.386 31.519 -0.133
RESID 53 (K): H 8.326 8.326 8.460 -0.134
RESID 54 (L): N 118.515 118.515 117.808 0.707
RESID 54 (L): HA 4.297 4.297 4.491 -0.194
RESID 54 (L): CA 53.485 53.485 53.793 -0.308
RESID 54 (L): CB 40.857 40.857 39.249 1.608
RESID 54 (L): H 7.745 7.745 7.919 -0.174
RESID 55 (R): N 117.612 117.612 117.242 0.370
RESID 55 (R): HA 3.979 3.979 4.479 -0.500
RESID 55 (R): CA 56.949 56.949 54.639 2.310
RESID 55 (R): CB 28.613 28.613 30.440 -1.827
RESID 55 (R): H 6.938 6.938 8.264 -1.326
RESID 56 (H): N 123.269 123.269 120.426 2.843
RESID 56 (H): HA 4.614 4.614 4.212 0.402
RESID 56 (H): CA 54.879 54.879 58.394 -3.515
RESID 56 (H): CB 32.648 32.648 29.990 2.658
RESID 56 (H): H 7.237 7.237 8.267 -1.030
RESID 57 (E): N 120.895 120.895 117.763 3.132
RESID 57 (E): HA 4.036 4.036 4.322 -0.286
RESID 57 (E): CA 58.871 58.871 56.709 2.162
RESID 57 (E): CB 29.158 29.158 30.926 -1.768
RESID 57 (E): H 7.625 7.625 8.303 -0.678
RESID 58 (Q): N 118.664 118.664 120.584 -1.920
RESID 58 (Q): HA 5.425 5.425 4.668 0.757
RESID 58 (Q): CA 54.910 54.910 55.192 -0.282
RESID 58 (Q): CB 32.285 32.285 29.049 3.236
RESID 58 (Q): H 8.336 8.336 8.093 0.243
RESID 59 (I): N 123.505 123.505 121.550 1.955
RESID 59 (I): HA 4.523 4.523 4.852 -0.329
RESID 59 (I): CA 58.869 58.869 59.765 -0.896
RESID 59 (I): CB 42.332 42.332 40.156 2.176
RESID 59 (I): H 8.687 8.687 7.941 0.746
RESID 60 (I): N 126.464 126.464 118.720 7.744
RESID 60 (I): HA 4.996 4.996 4.421 0.575
RESID 60 (I): CA 57.357 57.357 60.255 -2.898
RESID 60 (I): CB 39.140 39.140 42.320 -3.180
RESID 60 (I): H 9.005 9.005 8.683 0.322
RESID 61 (F): N 124.441 124.441 120.114 4.327
RESID 61 (F): HA 5.792 5.792 5.147 0.645
RESID 61 (F): CA 56.178 56.178 55.747 0.431
RESID 61 (F): CB 42.879 42.879 43.379 -0.499
RESID 61 (F): H 8.933 8.933 9.096 -0.163
RESID 62 (H): N 117.494 117.494 114.564 2.930
RESID 62 (H): HA 5.930 5.930 4.804 1.126
RESID 62 (H): CA 53.322 53.322 56.554 -3.232
RESID 62 (H): CB 35.673 35.673 32.638 3.035
RESID 62 (H): H 9.191 9.191 8.497 0.694
RESID 63 (C): N 120.220 120.220 117.958 2.262
RESID 63 (C): HA 5.032 5.032 4.053 0.979
RESID 63 (C): CA 56.131 56.131 58.173 -2.042
RESID 63 (C): CB 28.109 28.109 28.782 -0.673
RESID 63 (C): H 8.131 8.131 8.522 -0.391
RESID 65 (A): N 119.272 119.272 119.880 -0.608
RESID 65 (A): HA 5.088 5.088 4.920 0.168
RESID 65 (A): CA 49.793 49.793 51.863 -2.070
RESID 65 (A): CB 19.775 19.775 18.465 1.310
RESID 65 (A): H 8.972 8.972 8.443 0.529
RESID 66 (G): N 113.296 113.296 108.539 4.757
RESID 66 (G): CA 44.934 44.934 46.108 -1.175
RESID 66 (G): H 8.737 8.737 8.043 0.694
RESID 67 (K): N 121.300 121.300 119.715 1.585
RESID 67 (K): HA 4.208 4.208 4.699 -0.491
RESID 67 (K): CA 58.400 58.400 55.919 2.481
RESID 67 (K): H 8.169 8.169 8.149 0.020
RESID 68 (R): N 126.092 126.092 116.657 9.435
RESID 68 (R): HA 4.200 4.200 3.945 0.255
RESID 68 (R): H 9.067 9.067 8.735 0.332
RESID 69 (T): N 117.153 117.153 112.523 4.630
RESID 69 (T): HA 3.576 3.576 4.026 -0.450
RESID 69 (T): CA 65.397 65.397 66.353 -0.955
RESID 69 (T): CB 66.938 66.938 68.463 -1.526
RESID 69 (T): H 10.147 10.147 8.446 1.701
RESID 70 (S): N 113.686 113.686 117.647 -3.961
RESID 70 (S): HA 4.126 4.126 4.171 -0.045
RESID 70 (S): CA 61.391 61.391 60.918 0.473
RESID 70 (S): CB 65.425 65.425 62.779 2.647
RESID 70 (S): H 7.347 7.347 8.424 -1.077
RESID 71 (N): N 118.257 118.257 119.042 -0.785
RESID 71 (N): HA 4.191 4.191 4.621 -0.430
RESID 71 (N): CA 54.596 54.596 54.863 -0.267
RESID 71 (N): CB 38.391 38.391 38.758 -0.367
RESID 71 (N): H 7.863 7.863 8.398 -0.535
RESID 72 (N): N 115.529 115.529 114.471 1.058
RESID 72 (N): HA 5.126 5.126 4.823 0.303
RESID 72 (N): CA 52.343 52.343 53.293 -0.950
RESID 72 (N): CB 39.165 39.165 39.183 -0.018
RESID 72 (N): H 7.252 7.252 8.542 -1.290
RESID 73 (A): N 125.388 125.388 122.067 3.321
RESID 73 (A): HA 3.706 3.706 4.133 -0.427
RESID 73 (A): CA 56.348 56.348 53.837 2.511
RESID 73 (A): CB 18.528 18.528 19.026 -0.498
RESID 73 (A): H 7.102 7.102 7.548 -0.446
RESID 74 (D): N 115.501 115.501 119.378 -3.877
RESID 74 (D): HA 4.218 4.218 4.366 -0.148
RESID 74 (D): CA 55.844 55.844 57.580 -1.736
RESID 74 (D): CB 38.699 38.699 40.748 -2.049
RESID 74 (D): H 8.365 8.365 8.503 -0.138
RESID 75 (K): N 122.469 122.469 119.552 2.917
RESID 75 (K): HA 4.028 4.028 4.151 -0.123
RESID 75 (K): CA 57.861 57.861 58.423 -0.562
RESID 75 (K): CB 31.660 31.660 32.201 -0.541
RESID 75 (K): H 7.570 7.570 7.739 -0.169
RESID 76 (L): N 119.196 119.196 119.183 0.013
RESID 76 (L): HA 3.540 3.540 3.842 -0.302
RESID 76 (L): CA 56.852 56.852 57.783 -0.931
RESID 76 (L): CB 39.239 39.239 41.212 -1.973
RESID 76 (L): H 8.069 8.069 7.508 0.561
RESID 77 (A): N 120.302 120.302 120.580 -0.278
RESID 77 (A): HA 3.973 3.973 4.127 -0.154
RESID 77 (A): CA 53.792 53.792 54.813 -1.021
RESID 77 (A): CB 17.353 17.353 18.213 -0.860
RESID 77 (A): H 8.062 8.062 7.957 0.104
RESID 78 (A): N 119.602 119.602 120.339 -0.737
RESID 78 (A): HA 4.138 4.138 4.207 -0.069
RESID 78 (A): CA 54.049 54.049 54.050 -0.001
RESID 78 (A): CB 17.520 17.520 18.754 -1.234
RESID 78 (A): H 7.272 7.272 7.678 -0.406
RESID 79 (I): N 118.809 118.809 121.380 -2.571
RESID 79 (I): HA 3.799 3.799 3.759 0.040
RESID 79 (I): CA 63.614 63.614 64.766 -1.152
RESID 79 (I): CB 38.422 38.422 38.615 -0.193
RESID 79 (I): H 8.170 8.170 8.104 0.066
RESID 80 (A): N 118.736 118.736 120.353 -1.617
RESID 80 (A): HA 4.443 4.443 4.390 0.053
RESID 80 (A): CA 50.801 50.801 51.076 -0.275
RESID 80 (A): CB 19.612 19.612 17.769 1.843
RESID 80 (A): H 7.853 7.853 7.916 -0.063
RESID 81 (A): N 124.485 124.485 122.623 1.862
RESID 81 (A): HA 4.443 4.443 5.056 -0.614
RESID 81 (A): CA 51.305 51.305 49.454 1.851
RESID 81 (A): CB 16.511 16.511 19.467 -2.956
RESID 81 (A): H 7.190 7.190 7.350 -0.160
RESID 83 (A): N 128.367 128.367 122.296 6.071
RESID 83 (A): HA 4.130 4.130 4.043 0.087
RESID 83 (A): CA 52.314 52.314 52.687 -0.373
RESID 83 (A): CB 19.001 19.001 19.461 -0.460
RESID 83 (A): H 8.472 8.472 7.664 0.808
RESID 84 (E): N 122.108 122.108 121.789 0.319
RESID 84 (E): HA 4.224 4.224 4.243 -0.019
RESID 84 (E): CA 55.937 55.937 56.747 -0.810
RESID 84 (E): CB 30.213 30.213 29.760 0.453
RESID 84 (E): H 8.101 8.101 8.562 -0.461
RESID 85 (I): N 122.808 122.808 123.784 -0.976
RESID 85 (I): HA 5.226 5.226 4.701 0.525
RESID 85 (I): CA 58.365 58.365 59.396 -1.031
RESID 85 (I): CB 39.707 39.707 41.406 -1.699
RESID 85 (I): H 7.839 7.839 7.953 -0.114
RESID 86 (F): N 122.937 122.937 119.760 3.177
RESID 86 (F): HA 5.393 5.393 4.798 0.595
RESID 86 (F): CA 54.509 54.509 56.803 -2.294
RESID 86 (F): CB 42.878 42.878 42.600 0.278
RESID 86 (F): H 8.986 8.986 8.554 0.432
RESID 87 (L): N 120.712 120.712 123.830 -3.118
RESID 87 (L): HA 5.302 5.302 4.692 0.610
RESID 87 (L): CA 51.810 51.810 53.923 -2.113
RESID 87 (L): CB 42.059 42.059 42.913 -0.854
RESID 87 (L): H 8.789 8.789 8.963 -0.174
RESID 88 (L): N 125.020 125.020 127.939 -2.919
RESID 88 (L): HA 4.434 4.434 4.183 0.251
RESID 88 (L): CA 54.331 54.331 54.769 -0.438
RESID 88 (L): CB 42.648 42.648 41.598 1.050
RESID 88 (L): H 8.227 8.227 8.236 -0.009
RESID 89 (E): N 136.369 136.369 127.601 8.768
RESID 89 (E): HA 3.881 3.881 3.947 -0.066
RESID 89 (E): H 9.343 9.343 9.030 0.313
RESID 90 (D): N 120.709 120.709 123.461 -2.752
RESID 90 (D): HA 4.175 4.175 4.275 -0.100
RESID 90 (D): H 9.022 9.022 8.630 0.392
RESID 91 (G): N 105.049 105.049 107.784 -2.735
RESID 91 (G): CA 46.263 46.263 46.674 -0.411
RESID 91 (G): H 7.858 7.858 8.676 -0.818
RESID 92 (I): N 122.127 122.127 123.971 -1.844
RESID 92 (I): HA 3.888 3.888 4.077 -0.189
RESID 92 (I): CA 61.900 61.900 62.484 -0.584
RESID 92 (I): CB 37.243 37.243 37.522 -0.279
RESID 92 (I): H 8.076 8.076 7.880 0.196
RESID 93 (D): N 127.038 127.038 120.431 6.607
RESID 93 (D): HA 4.443 4.443 4.440 0.003
RESID 93 (D): CA 57.357 57.357 57.385 -0.028
RESID 93 (D): CB 38.194 38.194 40.662 -2.468
RESID 93 (D): H 9.089 9.089 8.514 0.575
RESID 94 (G): N 111.411 111.411 107.585 3.826
RESID 94 (G): CA 44.750 44.750 46.317 -1.567
RESID 94 (G): H 8.046 8.046 8.036 0.010
RESID 95 (W): N 127.574 127.574 123.709 3.865
RESID 95 (W): HA 3.798 3.798 4.238 -0.440
RESID 95 (W): CA 60.852 60.852 59.604 1.248
RESID 95 (W): CB 28.663 28.663 29.702 -1.039
RESID 95 (W): H 7.918 7.918 7.479 0.439
RESID 96 (K): N 117.374 117.374 119.481 -2.107
RESID 96 (K): HA 4.079 4.079 3.784 0.295
RESID 96 (K): CA 59.091 59.091 58.170 0.921
RESID 96 (K): CB 31.623 31.623 32.295 -0.673
RESID 96 (K): H 8.625 8.625 7.795 0.830
RESID 97 (K): N 123.490 123.490 120.409 3.081
RESID 97 (K): HA 4.021 4.021 3.983 0.038
RESID 97 (K): CA 58.787 58.787 59.015 -0.228
RESID 97 (K): CB 31.542 31.542 32.159 -0.617
RESID 97 (K): H 8.233 8.233 7.537 0.696
RESID 98 (A): N 120.321 120.321 118.280 2.041
RESID 98 (A): HA 4.246 4.246 4.200 0.046
RESID 98 (A): CA 51.305 51.305 52.908 -1.603
RESID 98 (A): CB 17.744 17.744 19.764 -2.020
RESID 98 (A): H 7.480 7.480 7.514 -0.034
RESID 99 (G): N 106.984 106.984 104.447 2.537
RESID 99 (G): CA 44.246 44.246 44.633 -0.387
RESID 99 (G): H 7.866 7.866 7.325 0.541
RESID 100 (L): N 122.993 122.993 121.498 1.495
RESID 100 (L): HA 4.277 4.277 4.360 -0.083
RESID 100 (L): CA 52.314 52.314 50.295 2.019
RESID 100 (L): CB 36.704 36.704 39.349 -2.645
RESID 100 (L): H 6.943 6.943 7.173 -0.230
RESID 101 (P): HA 4.547 4.547 4.507 0.040
RESID 101 (P): CB 32.097 32.097 31.984 0.113
RESID 102 (V): N 111.514 111.514 116.599 -5.085
RESID 102 (V): HA 4.455 4.455 4.458 -0.003
RESID 102 (V): CA 58.869 58.869 60.505 -1.636
RESID 102 (V): CB 35.351 35.351 32.754 2.597
RESID 102 (V): H 7.964 7.964 8.075 -0.111
RESID 103 (A): N 126.676 126.676 124.353 2.323
RESID 103 (A): HA 4.528 4.528 4.336 0.192
RESID 103 (A): CA 49.793 49.793 51.543 -1.750
RESID 103 (A): CB 18.589 18.589 16.781 1.808
RESID 103 (A): H 8.933 8.933 8.604 0.329
RESID 104 (V): N 120.800 120.800 119.247 1.553
RESID 104 (V): HA 4.520 4.520 4.365 0.155
RESID 104 (V): CA 59.374 59.374 60.408 -1.034
RESID 104 (V): CB 33.884 33.884 29.838 4.046
RESID 104 (V): H 8.195 8.195 7.808 0.387
RESID 105 (N): N 123.826 123.826 127.325 -3.499
RESID 105 (N): HA 4.731 4.731 4.448 0.283
RESID 105 (N): CA 53.200 53.200 55.566 -2.366
RESID 105 (N): CB 37.959 37.959 38.996 -1.037
RESID 105 (N): H 8.119 8.119 8.447 -0.328
RESID 106 (K): N 123.804 123.804 116.164 7.640
RESID 106 (K): H 8.340 8.340 8.277 0.063
RESID 107 (S): H 8.126 8.126 8.234 -0.108
N HA C CA CB H
RESID 3 (T): 9.375 0.012 ----- -0.441 0.275 0.081
RESID 4 (T): 9.634 1.174 ----- -1.377 1.255 0.562
RESID 5 (I): -2.942 0.509 ----- -2.497 0.279 1.050
RESID 6 (S): 1.198 -0.072 ----- ----- ----- 0.504
RESID 7 (P): ----- -0.619 ----- 2.071 0.136 -----
RESID 8 (H): -5.932 -0.526 ----- 2.216 -2.034 -0.189
RESID 9 (D): -0.375 -0.031 ----- -0.401 -2.927 -0.402
RESID 10 (A): 1.600 -0.192 ----- -1.011 -0.648 1.339
RESID 11 (Q): 0.644 -0.156 ----- 0.483 -0.876 -0.373
RESID 12 (E): 0.533 -0.122 ----- -0.004 -1.557 -0.174
RESID 13 (L): 0.592 -0.010 ----- -1.167 -0.084 -0.116
RESID 14 (I): 4.608 0.262 ----- -0.857 -0.013 0.148
RESID 15 (A): 6.852 -0.065 ----- 1.770 -1.687 -0.263
RESID 16 (R): -1.352 -0.136 ----- -1.266 -2.361 -1.232
RESID 17 (G): 2.502 ----- ----- -0.491 ----- -0.448
RESID 18 (A): -2.571 -0.098 ----- -0.448 -0.171 0.202
RESID 19 (K): -4.771 -0.233 ----- -1.818 -0.370 -0.409
RESID 20 (L): -0.126 0.132 ----- -1.181 -1.504 0.558
RESID 21 (I): 6.864 0.035 ----- 1.131 -2.324 0.852
RESID 22 (D): 8.013 -1.250 ----- -2.000 1.074 0.066
RESID 23 (I): -3.737 0.878 ----- -1.515 1.806 0.107
RESID 24 (R): 3.071 -0.368 ----- 0.579 -1.346 0.145
RESID 25 (D): -4.776 -0.392 ----- 0.911 -1.790 -0.413
RESID 26 (A): 0.535 -0.318 ----- 1.127 -2.375 0.220
RESID 27 (D): -4.013 0.004 ----- -1.926 -1.019 -0.023
RESID 28 (E): 0.614 0.037 ----- -0.642 0.114 -1.492
RESID 29 (Y): 1.312 -0.135 ----- 0.105 0.815 -0.341
RESID 30 (L): 0.429 0.023 ----- -0.435 -1.077 0.285
RESID 31 (R): 1.147 0.114 ----- -0.656 -0.417 -0.638
RESID 32 (E): 3.328 0.436 ----- -0.673 -0.681 -0.246
RESID 33 (H): 0.680 -0.217 ----- -1.829 -2.478 -0.025
RESID 34 (I): 12.511 -0.144 ----- -0.318 -3.778 2.062
RESID 35 (P): ----- 0.535 ----- ----- ----- -----
RESID 36 (E): -5.164 0.335 ----- 0.325 -0.968 0.681
RESID 37 (A): -1.913 -0.581 ----- 0.936 -1.977 -0.058
RESID 38 (D): 6.249 0.062 ----- -0.866 0.005 0.417
RESID 39 (L): -1.824 0.333 ----- -1.748 -0.065 -0.162
RESID 40 (A): 2.409 -0.244 ----- -1.613 -1.963 0.422
RESID 41 (P): ----- -0.747 ----- -0.569 -0.929 -----
RESID 42 (L): 1.160 0.054 ----- -1.490 -1.159 -0.397
RESID 43 (S): -2.636 0.117 ----- -1.524 -1.487 0.003
RESID 44 (V): 2.976 0.110 ----- -1.595 -0.944 -1.290
RESID 45 (L): 0.379 -0.092 ----- -1.365 -0.222 0.169
RESID 46 (E): 0.536 -0.305 ----- -0.033 -0.226 0.278
RESID 47 (Q): 0.603 0.059 ----- -0.975 -0.797 -0.426
RESID 48 (S): 0.775 -0.061 ----- -0.565 -1.812 0.058
RESID 49 (G): 2.356 ----- ----- -0.640 ----- 0.478
RESID 50 (L): -1.085 -0.125 ----- -2.506 1.571 0.048
RESID 51 (P): ----- -0.273 ----- ----- -0.932 -----
RESID 52 (A): 6.173 -0.431 ----- 0.702 -1.348 0.306
RESID 53 (K): -3.330 0.079 ----- -1.943 -0.133 -0.134
RESID 54 (L): 0.707 -0.194 ----- -0.308 1.608 -0.174
RESID 55 (R): 0.370 -0.500 ----- 2.310 -1.827 -1.326
RESID 56 (H): 2.843 0.402 ----- -3.515 2.658 -1.030
RESID 57 (E): 3.132 -0.286 ----- 2.162 -1.768 -0.678
RESID 58 (Q): -1.920 0.757 ----- -0.282 3.236 0.243
RESID 59 (I): 1.955 -0.329 ----- -0.896 2.176 0.746
RESID 60 (I): 7.744 0.575 ----- -2.898 -3.180 0.322
RESID 61 (F): 4.327 0.645 ----- 0.431 -0.499 -0.163
RESID 62 (H): 2.930 1.126 ----- -3.232 3.035 0.694
RESID 63 (C): 2.262 0.979 ----- -2.042 -0.673 -0.391
RESID 65 (A): -0.608 0.168 ----- -2.070 1.310 0.529
RESID 66 (G): 4.757 ----- ----- -1.175 ----- 0.694
RESID 67 (K): 1.585 -0.491 ----- 2.481 ----- 0.020
RESID 68 (R): 9.435 0.255 ----- ----- ----- 0.332
RESID 69 (T): 4.630 -0.450 ----- -0.955 -1.526 1.701
RESID 70 (S): -3.961 -0.045 ----- 0.473 2.647 -1.077
RESID 71 (N): -0.785 -0.430 ----- -0.267 -0.367 -0.535
RESID 72 (N): 1.058 0.303 ----- -0.950 -0.018 -1.290
RESID 73 (A): 3.321 -0.427 ----- 2.511 -0.498 -0.446
RESID 74 (D): -3.877 -0.148 ----- -1.736 -2.049 -0.138
RESID 75 (K): 2.917 -0.123 ----- -0.562 -0.541 -0.169
RESID 76 (L): 0.013 -0.302 ----- -0.931 -1.973 0.561
RESID 77 (A): -0.278 -0.154 ----- -1.021 -0.860 0.104
RESID 78 (A): -0.737 -0.069 ----- -0.001 -1.234 -0.406
RESID 79 (I): -2.571 0.040 ----- -1.152 -0.193 0.066
RESID 80 (A): -1.617 0.053 ----- -0.275 1.843 -0.063
RESID 81 (A): 1.862 -0.614 ----- 1.851 -2.956 -0.160
RESID 83 (A): 6.071 0.087 ----- -0.373 -0.460 0.808
RESID 84 (E): 0.319 -0.019 ----- -0.810 0.453 -0.461
RESID 85 (I): -0.976 0.525 ----- -1.031 -1.699 -0.114
RESID 86 (F): 3.177 0.595 ----- -2.294 0.278 0.432
RESID 87 (L): -3.118 0.610 ----- -2.113 -0.854 -0.174
RESID 88 (L): -2.919 0.251 ----- -0.438 1.050 -0.009
RESID 89 (E): 8.768 -0.066 ----- ----- ----- 0.313
RESID 90 (D): -2.752 -0.100 ----- ----- ----- 0.392
RESID 91 (G): -2.735 ----- ----- -0.411 ----- -0.818
RESID 92 (I): -1.844 -0.189 ----- -0.584 -0.279 0.196
RESID 93 (D): 6.607 0.003 ----- -0.028 -2.468 0.575
RESID 94 (G): 3.826 ----- ----- -1.567 ----- 0.010
RESID 95 (W): 3.865 -0.440 ----- 1.248 -1.039 0.439
RESID 96 (K): -2.107 0.295 ----- 0.921 -0.673 0.830
RESID 97 (K): 3.081 0.038 ----- -0.228 -0.617 0.696
RESID 98 (A): 2.041 0.046 ----- -1.603 -2.020 -0.034
RESID 99 (G): 2.537 ----- ----- -0.387 ----- 0.541
RESID 100 (L): 1.495 -0.083 ----- 2.019 -2.645 -0.230
RESID 101 (P): ----- 0.040 ----- ----- 0.113 -----
RESID 102 (V): -5.085 -0.003 ----- -1.636 2.597 -0.111
RESID 103 (A): 2.323 0.192 ----- -1.750 1.808 0.329
RESID 104 (V): 1.553 0.155 ----- -1.034 4.046 0.387
RESID 105 (N): -3.499 0.283 ----- -2.366 -1.037 -0.328
RESID 106 (K): 7.640 ----- ----- ----- ----- 0.063
RESID 107 (S): ----- ----- ----- ----- ----- -0.108
DATA CS_STAT_INFO N RMS: 3.938 ppm Count: 98 Average Difference: -1.229 +/- 3.760 ppm
DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 108 Average Difference: -0.023 +/- 0.385 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: 1.445 ppm Count: 95 Average Difference: 0.601 +/- 1.321 ppm
DATA CS_STAT_INFO CB RMS: 1.613 ppm Count: 90 Average Difference: 0.488 +/- 1.545 ppm
DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 99 Average Difference: -0.028 +/- 0.595 ppm