For BMRB entry 17635:
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For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 120.123 1.569
RESID 2 (Q): HA 4.266 4.266 4.129 0.137
RESID 2 (Q): C 175.248 175.248 174.696 0.552
RESID 2 (Q): CA 55.996 55.996 56.078 -0.082
RESID 2 (Q): CB 29.639 29.639 28.177 1.462
RESID 2 (Q): H 8.621 8.621 8.360 0.261
RESID 3 (D): N 121.801 121.801 119.819 1.982
RESID 3 (D): HA 4.568 4.568 4.271 0.297
RESID 3 (D): C 174.336 174.336 174.794 -0.458
RESID 3 (D): CA 54.062 54.062 55.094 -1.032
RESID 3 (D): CB 41.071 41.071 40.377 0.694
RESID 3 (D): H 8.436 8.436 8.622 -0.186
RESID 4 (N): N 120.292 120.292 119.156 1.136
RESID 4 (N): HA 4.637 4.637 4.738 -0.101
RESID 4 (N): C 174.415 174.415 174.367 0.048
RESID 4 (N): CA 53.861 53.861 52.784 1.077
RESID 4 (N): CB 38.534 38.534 39.450 -0.916
RESID 4 (N): H 8.528 8.528 8.118 0.410
RESID 5 (S): N 117.091 117.091 117.737 -0.646
RESID 5 (S): HA 4.163 4.163 4.514 -0.351
RESID 5 (S): C 176.370 176.370 173.303 3.067
RESID 5 (S): CA 60.846 60.846 58.255 2.591
RESID 5 (S): CB 63.136 63.136 63.748 -0.612
RESID 5 (S): H 8.470 8.470 8.598 -0.128
RESID 6 (D): N 119.436 119.436 120.934 -1.498
RESID 6 (D): HA 4.695 4.695 3.794 0.901
RESID 6 (D): C 175.048 175.048 174.885 0.163
RESID 6 (D): CA 53.094 53.094 53.128 -0.034
RESID 6 (D): CB 40.935 40.935 39.552 1.383
RESID 6 (D): H 8.218 8.218 8.050 0.168
RESID 7 (N): N 119.696 119.696 116.892 2.804
RESID 7 (N): HA 4.628 4.628 4.582 0.046
RESID 7 (N): C 176.539 176.539 176.311 0.228
RESID 7 (N): CA 53.158 53.158 53.670 -0.512
RESID 7 (N): CB 38.859 38.859 38.215 0.644
RESID 7 (N): H 7.734 7.734 7.471 0.263
RESID 8 (N): N 119.436 119.436 117.996 1.440
RESID 8 (N): HA 4.868 4.868 4.515 0.353
RESID 8 (N): C 175.327 175.327 175.094 0.233
RESID 8 (N): CA 53.204 53.204 55.074 -1.870
RESID 8 (N): CB 38.495 38.495 38.253 0.242
RESID 8 (N): H 8.350 8.350 8.870 -0.520
RESID 9 (T): N 118.650 118.650 115.210 3.440
RESID 9 (T): HA 5.557 5.557 4.419 1.138
RESID 9 (T): C 177.117 177.117 174.339 2.778
RESID 9 (T): CA 62.314 62.314 63.333 -1.019
RESID 9 (T): CB 71.225 71.225 69.247 1.978
RESID 9 (T): H 8.428 8.428 7.527 0.901
RESID 10 (I): N 118.556 118.556 120.346 -1.790
RESID 10 (I): HA 5.165 5.165 4.927 0.238
RESID 10 (I): C 176.837 176.837 174.523 2.314
RESID 10 (I): CA 59.298 59.298 58.225 1.073
RESID 10 (I): CB 39.880 39.880 41.090 -1.210
RESID 10 (I): H 8.770 8.770 8.734 0.036
RESID 11 (F): N 123.798 123.798 119.846 3.952
RESID 11 (F): HA 5.420 5.420 4.745 0.675
RESID 11 (F): C 177.066 177.066 174.512 2.554
RESID 11 (F): CA 55.362 55.362 56.914 -1.552
RESID 11 (F): CB 41.868 41.868 41.752 0.116
RESID 11 (F): H 9.548 9.548 8.034 1.514
RESID 12 (V): N 127.993 127.993 125.230 2.763
RESID 12 (V): HA 4.958 4.958 4.624 0.334
RESID 12 (V): C 176.965 176.965 174.684 2.281
RESID 12 (V): CA 59.835 59.835 60.076 -0.241
RESID 12 (V): CB 34.800 34.800 32.462 2.338
RESID 12 (V): H 8.940 8.940 8.783 0.157
RESID 13 (Q): N 122.289 122.289 126.691 -4.402
RESID 13 (Q): HA 4.779 4.779 4.595 0.184
RESID 13 (Q): C 175.631 175.631 175.552 0.079
RESID 13 (Q): CA 54.110 54.110 54.957 -0.847
RESID 13 (Q): CB 34.132 34.132 32.423 1.709
RESID 13 (Q): H 8.747 8.747 8.238 0.509
RESID 14 (G): N 109.212 109.212 114.109 -4.897
RESID 14 (G): C 175.436 175.436 172.869 2.567
RESID 14 (G): CA 45.430 45.430 45.263 0.167
RESID 14 (G): H 8.236 8.236 8.776 -0.540
RESID 15 (L): N 117.824 117.824 121.199 -3.375
RESID 15 (L): HA 3.706 3.706 4.209 -0.503
RESID 15 (L): C 174.111 174.111 176.509 -2.398
RESID 15 (L): CA 55.718 55.718 55.286 0.431
RESID 15 (L): CB 42.433 42.433 41.029 1.404
RESID 15 (L): H 8.442 8.442 7.534 0.908
RESID 16 (G): N 105.063 105.063 104.077 0.986
RESID 16 (G): C 177.771 177.771 174.121 3.650
RESID 16 (G): CA 44.094 44.094 44.352 -0.258
RESID 16 (G): H 8.006 8.006 7.751 0.255
RESID 17 (E): N 113.781 113.781 118.344 -4.563
RESID 17 (E): HA 4.119 4.119 3.740 0.379
RESID 17 (E): C 173.937 173.937 175.644 -1.707
RESID 17 (E): CA 57.281 57.281 57.259 0.022
RESID 17 (E): CB 30.436 30.436 29.229 1.207
RESID 17 (E): H 8.134 8.134 8.702 -0.568
RESID 18 (N): N 116.660 116.660 112.637 4.023
RESID 18 (N): HA 4.941 4.941 4.684 0.257
RESID 18 (N): C 175.900 175.900 174.540 1.360
RESID 18 (N): CA 52.478 52.478 53.187 -0.709
RESID 18 (N): CB 38.485 38.485 39.888 -1.403
RESID 18 (N): H 8.407 8.407 8.036 0.371
RESID 19 (V): N 118.323 118.323 121.749 -3.426
RESID 19 (V): HA 4.152 4.152 3.657 0.495
RESID 19 (V): C 177.655 177.655 174.773 2.882
RESID 19 (V): CA 61.877 61.877 63.302 -1.425
RESID 19 (V): CB 32.513 32.513 30.659 1.854
RESID 19 (V): H 6.855 6.855 7.847 -0.992
RESID 20 (T): N 111.636 111.636 119.286 -7.650
RESID 20 (T): HA 4.719 4.719 4.603 0.116
RESID 20 (T): C 175.266 175.266 174.777 0.489
RESID 20 (T): CA 58.698 58.698 59.720 -1.022
RESID 20 (T): CB 72.948 72.948 72.078 0.870
RESID 20 (T): H 7.328 7.328 8.001 -0.673
RESID 21 (I): N 122.147 122.147 121.669 0.478
RESID 21 (I): HA 3.518 3.518 3.861 -0.343
RESID 21 (I): C 173.198 173.198 177.919 -4.721
RESID 21 (I): CA 65.772 65.772 64.800 0.972
RESID 21 (I): CB 37.583 37.583 37.348 0.235
RESID 21 (I): H 9.074 9.074 8.601 0.473
RESID 22 (E): N 118.154 118.154 120.322 -2.168
RESID 22 (E): HA 3.986 3.986 4.110 -0.124
RESID 22 (E): C 171.799 171.799 179.058 -7.259
RESID 22 (E): CA 60.613 60.613 59.870 0.743
RESID 22 (E): CB 28.791 28.791 29.280 -0.489
RESID 22 (E): H 8.814 8.814 8.535 0.279
RESID 23 (S): N 115.921 115.921 114.641 1.280
RESID 23 (S): HA 4.384 4.384 4.317 0.067
RESID 23 (S): C 172.447 172.447 176.833 -4.386
RESID 23 (S): CA 61.239 61.239 61.327 -0.088
RESID 23 (S): CB 62.838 62.838 62.924 -0.086
RESID 23 (S): H 8.236 8.236 8.271 -0.035
RESID 24 (V): N 124.867 124.867 121.568 3.299
RESID 24 (V): HA 3.748 3.748 4.310 -0.562
RESID 24 (V): C 173.016 173.016 177.992 -4.976
RESID 24 (V): CA 67.254 67.254 66.416 0.838
RESID 24 (V): CB 31.533 31.533 31.815 -0.282
RESID 24 (V): H 7.973 7.973 7.964 0.009
RESID 25 (A): N 123.198 123.198 121.691 1.507
RESID 25 (A): HA 3.899 3.899 4.154 -0.255
RESID 25 (A): C 171.061 171.061 178.486 -7.425
RESID 25 (A): CA 55.695 55.695 54.907 0.787
RESID 25 (A): CB 17.738 17.738 18.325 -0.587
RESID 25 (A): H 8.695 8.695 8.411 0.284
RESID 26 (D): N 115.503 115.503 118.525 -3.022
RESID 26 (D): HA 4.323 4.323 4.527 -0.204
RESID 26 (D): C 173.108 173.108 178.133 -5.025
RESID 26 (D): CA 57.323 57.323 56.766 0.557
RESID 26 (D): CB 41.052 41.052 41.578 -0.527
RESID 26 (D): H 8.312 8.312 8.347 -0.035
RESID 27 (Y): N 119.224 119.224 117.824 1.400
RESID 27 (Y): HA 4.200 4.200 4.474 -0.274
RESID 27 (Y): C 172.908 172.908 175.538 -2.630
RESID 27 (Y): CA 61.016 61.016 58.282 2.734
RESID 27 (Y): CB 39.932 39.932 39.184 0.748
RESID 27 (Y): H 7.533 7.533 7.882 -0.349
RESID 28 (F): N 112.595 112.595 120.215 -7.620
RESID 28 (F): HA 4.330 4.330 4.155 0.175
RESID 28 (F): C 173.082 173.082 174.174 -1.092
RESID 28 (F): CA 61.784 61.784 55.897 5.887
RESID 28 (F): CB 40.003 40.003 38.480 1.523
RESID 28 (F): H 7.974 7.974 8.062 -0.088
RESID 29 (K): N 118.820 118.820 116.854 1.966
RESID 29 (K): HA 4.917 4.917 4.739 0.178
RESID 29 (K): C 173.682 173.682 176.522 -2.840
RESID 29 (K): CA 58.280 58.280 55.376 2.904
RESID 29 (K): CB 31.291 31.291 32.535 -1.244
RESID 29 (K): H 8.325 8.325 7.752 0.573
RESID 30 (Q): N 116.232 116.232 119.384 -3.152
RESID 30 (Q): HA 4.135 4.135 4.309 -0.174
RESID 30 (Q): C 173.790 173.790 177.144 -3.354
RESID 30 (Q): CA 57.546 57.546 57.512 0.034
RESID 30 (Q): CB 29.898 29.898 29.334 0.565
RESID 30 (Q): H 7.518 7.518 8.120 -0.602
RESID 31 (I): N 116.489 116.489 118.912 -2.423
RESID 31 (I): HA 4.239 4.239 4.106 0.133
RESID 31 (I): C 175.599 175.599 175.708 -0.109
RESID 31 (I): CA 58.221 58.221 62.685 -4.464
RESID 31 (I): CB 40.334 40.334 38.688 1.646
RESID 31 (I): H 7.809 7.809 8.335 -0.526
RESID 32 (G): N 107.416 107.416 105.254 2.162
RESID 32 (G): C 180.182 180.182 172.163 8.019
RESID 32 (G): CA 44.994 44.994 44.441 0.553
RESID 32 (G): H 7.344 7.344 7.754 -0.410
RESID 33 (I): N 117.784 117.784 120.704 -2.920
RESID 33 (I): HA 4.089 4.089 4.198 -0.109
RESID 33 (I): C 173.301 173.301 174.737 -1.436
RESID 33 (I): CA 61.641 61.641 60.264 1.377
RESID 33 (I): CB 38.659 38.659 39.078 -0.419
RESID 33 (I): H 8.173 8.173 7.897 0.276
RESID 34 (I): N 131.781 131.781 126.301 5.480
RESID 34 (I): HA 3.787 3.787 4.065 -0.278
RESID 34 (I): C 174.663 174.663 175.668 -1.005
RESID 34 (I): CA 61.370 61.370 60.369 1.001
RESID 34 (I): CB 37.995 37.995 38.938 -0.944
RESID 34 (I): H 8.687 8.687 8.444 0.243
RESID 35 (K): N 130.372 130.372 128.525 1.847
RESID 35 (K): HA 4.084 4.084 4.338 -0.254
RESID 35 (K): C 175.376 175.376 176.361 -0.985
RESID 35 (K): CA 57.473 57.473 57.169 0.304
RESID 35 (K): CB 33.664 33.664 31.459 2.205
RESID 35 (K): H 8.680 8.680 8.677 0.003
RESID 36 (T): N 118.312 118.312 122.968 -4.656
RESID 36 (T): HA 4.415 4.415 4.331 0.084
RESID 36 (T): C 176.394 176.394 174.754 1.640
RESID 36 (T): CA 61.340 61.340 62.577 -1.237
RESID 36 (T): CB 70.809 70.809 69.384 1.425
RESID 36 (T): H 8.456 8.456 8.081 0.375
RESID 37 (N): N 124.092 124.092 123.527 0.565
RESID 37 (N): HA 4.530 4.530 4.921 -0.391
RESID 37 (N): C 174.235 174.235 175.506 -1.271
RESID 37 (N): CA 53.064 53.064 51.593 1.471
RESID 37 (N): CB 38.927 38.927 39.772 -0.845
RESID 37 (N): H 8.794 8.794 9.114 -0.320
RESID 38 (K): N 127.969 127.969 120.739 7.230
RESID 38 (K): HA 4.004 4.004 4.332 -0.328
RESID 38 (K): C 172.702 172.702 176.797 -4.095
RESID 38 (K): CA 58.458 58.458 58.076 0.382
RESID 38 (K): CB 32.167 32.167 31.650 0.517
RESID 38 (K): H 8.962 8.962 8.699 0.263
RESID 39 (K): N 117.413 117.413 118.942 -1.529
RESID 39 (K): HA 4.258 4.258 4.293 -0.035
RESID 39 (K): C 172.261 172.261 177.561 -5.300
RESID 39 (K): CA 58.319 58.319 58.375 -0.056
RESID 39 (K): CB 32.797 32.797 31.995 0.802
RESID 39 (K): H 8.314 8.314 8.068 0.246
RESID 40 (T): N 105.547 105.547 108.203 -2.656
RESID 40 (T): HA 4.465 4.465 4.479 -0.014
RESID 40 (T): C 174.021 174.021 175.781 -1.760
RESID 40 (T): CA 61.260 61.260 61.123 0.137
RESID 40 (T): CB 70.997 70.997 68.776 2.220
RESID 40 (T): H 7.422 7.422 7.518 -0.096
RESID 41 (G): N 111.631 111.631 111.782 -0.151
RESID 41 (G): C 176.727 176.727 173.646 3.081
RESID 41 (G): CA 45.730 45.730 45.593 0.138
RESID 41 (G): H 8.644 8.644 8.108 0.536
RESID 42 (Q): N 118.894 118.894 117.685 1.209
RESID 42 (Q): HA 4.669 4.669 4.844 -0.175
RESID 42 (Q): C 177.178 177.178 173.313 3.865
RESID 42 (Q): CA 53.581 53.581 52.272 1.309
RESID 42 (Q): CB 29.230 29.230 29.096 0.134
RESID 42 (Q): H 7.662 7.662 7.630 0.032
RESID 43 (P): HA 4.595 4.595 4.238 0.357
RESID 43 (P): C 172.629 172.629 176.052 -3.423
RESID 43 (P): CA 62.822 62.822 63.682 -0.860
RESID 43 (P): CB 32.696 32.696 32.161 0.535
RESID 44 (M): N 124.162 124.162 121.058 3.104
RESID 44 (M): HA 4.432 4.432 4.712 -0.280
RESID 44 (M): C 176.474 176.474 174.292 2.182
RESID 44 (M): CA 55.419 55.419 54.052 1.367
RESID 44 (M): CB 30.555 30.555 35.669 -5.114
RESID 44 (M): H 8.874 8.874 8.609 0.265
RESID 45 (I): N 126.237 126.237 122.241 3.996
RESID 45 (I): HA 4.802 4.802 4.428 0.374
RESID 45 (I): C 176.415 176.415 174.271 2.144
RESID 45 (I): CA 59.216 59.216 60.160 -0.944
RESID 45 (I): CB 42.226 42.226 42.438 -0.212
RESID 45 (I): H 7.730 7.730 8.411 -0.681
RESID 46 (N): N 124.735 124.735 124.057 0.678
RESID 46 (N): HA 4.941 4.941 4.798 0.143
RESID 46 (N): C 176.836 176.836 173.859 2.977
RESID 46 (N): CA 51.561 51.561 52.542 -0.981
RESID 46 (N): CB 40.470 40.470 39.546 0.924
RESID 46 (N): H 8.384 8.384 8.815 -0.431
RESID 47 (L): N 122.487 122.487 123.689 -1.202
RESID 47 (L): HA 4.715 4.715 4.861 -0.146
RESID 47 (L): C 174.190 174.190 175.908 -1.718
RESID 47 (L): CA 53.332 53.332 53.586 -0.254
RESID 47 (L): CB 42.277 42.277 44.413 -2.135
RESID 47 (L): H 8.594 8.594 7.991 0.603
RESID 48 (Y): N 121.842 121.842 122.353 -0.511
RESID 48 (Y): HA 4.767 4.767 4.758 0.009
RESID 48 (Y): C 173.649 173.649 174.777 -1.128
RESID 48 (Y): CA 57.894 57.894 57.386 0.507
RESID 48 (Y): CB 39.199 39.199 39.723 -0.524
RESID 48 (Y): H 7.666 7.666 8.513 -0.847
RESID 49 (T): N 116.554 116.554 114.440 2.114
RESID 49 (T): HA 4.806 4.806 4.667 0.139
RESID 49 (T): C 176.654 176.654 173.671 2.983
RESID 49 (T): CA 60.693 60.693 59.164 1.528
RESID 49 (T): CB 71.437 71.437 71.279 0.158
RESID 49 (T): H 8.965 8.965 8.329 0.636
RESID 50 (D): N 123.826 123.826 122.685 1.141
RESID 50 (D): HA 4.624 4.624 4.824 -0.200
RESID 50 (D): C 173.380 173.380 176.269 -2.889
RESID 50 (D): CA 54.088 54.088 54.706 -0.618
RESID 50 (D): CB 42.867 42.867 42.912 -0.045
RESID 50 (D): H 8.939 8.939 8.775 0.164
RESID 51 (R): N 127.794 127.794 123.144 4.650
RESID 51 (R): HA 4.045 4.045 4.375 -0.330
RESID 51 (R): C 173.101 173.101 177.211 -4.110
RESID 51 (R): CA 58.562 58.562 57.517 1.045
RESID 51 (R): CB 30.167 30.167 30.093 0.074
RESID 51 (R): H 8.958 8.958 8.600 0.358
RESID 52 (E): N 117.542 117.542 120.710 -3.168
RESID 52 (E): HA 4.278 4.278 4.184 0.094
RESID 52 (E): C 172.201 172.201 177.558 -5.357
RESID 52 (E): CA 58.524 58.524 58.106 0.418
RESID 52 (E): CB 30.278 30.278 29.393 0.885
RESID 52 (E): H 8.561 8.561 8.453 0.108
RESID 53 (T): N 107.065 107.065 110.961 -3.896
RESID 53 (T): HA 4.436 4.436 4.385 0.051
RESID 53 (T): C 173.851 173.851 173.988 -0.137
RESID 53 (T): CA 61.944 61.944 61.746 0.198
RESID 53 (T): CB 71.197 71.197 69.521 1.676
RESID 53 (T): H 8.087 8.087 7.841 0.246
RESID 54 (G): N 111.295 111.295 110.095 1.200
RESID 54 (G): C 176.747 176.747 173.693 3.054
RESID 54 (G): CA 45.703 45.703 45.277 0.426
RESID 54 (G): H 8.423 8.423 7.997 0.426
RESID 55 (K): N 119.673 119.673 117.501 2.172
RESID 55 (K): HA 4.353 4.353 4.756 -0.403
RESID 55 (K): C 173.854 173.854 175.138 -1.284
RESID 55 (K): CA 55.842 55.842 54.095 1.747
RESID 55 (K): CB 33.821 33.821 35.383 -1.562
RESID 55 (K): H 7.767 7.767 7.347 0.420
RESID 56 (L): N 122.426 122.426 120.214 2.212
RESID 56 (L): HA 4.356 4.356 4.490 -0.134
RESID 56 (L): C 172.534 172.534 176.792 -4.258
RESID 56 (L): CA 56.255 56.255 54.323 1.932
RESID 56 (L): CB 41.654 41.654 43.360 -1.706
RESID 56 (L): H 8.768 8.768 8.190 0.578
RESID 57 (K): N 118.264 118.264 118.618 -0.354
RESID 57 (K): HA 4.288 4.288 4.475 -0.187
RESID 57 (K): C 173.648 173.648 177.634 -3.986
RESID 57 (K): CA 56.264 56.264 56.316 -0.052
RESID 57 (K): CB 34.062 34.062 34.035 0.027
RESID 57 (K): H 8.012 8.012 8.545 -0.533
RESID 58 (G): N 108.514 108.514 107.804 0.710
RESID 58 (G): C 177.876 177.876 172.215 5.661
RESID 58 (G): CA 46.364 46.364 44.885 1.479
RESID 58 (G): H 8.334 8.334 8.261 0.073
RESID 59 (E): N 116.119 116.119 119.210 -3.091
RESID 59 (E): HA 5.521 5.521 5.055 0.466
RESID 59 (E): C 173.860 173.860 173.399 0.461
RESID 59 (E): CA 53.025 53.025 54.956 -1.931
RESID 59 (E): CB 34.304 34.304 32.930 1.374
RESID 59 (E): H 7.202 7.202 7.797 -0.595
RESID 60 (A): N 123.607 123.607 126.960 -3.353
RESID 60 (A): HA 5.607 5.607 5.200 0.407
RESID 60 (A): C 173.923 173.923 175.114 -1.191
RESID 60 (A): CA 50.943 50.943 51.574 -0.631
RESID 60 (A): CB 24.059 24.059 23.046 1.013
RESID 60 (A): H 8.930 8.930 9.162 -0.232
RESID 61 (T): N 108.384 108.384 114.495 -6.111
RESID 61 (T): HA 5.743 5.743 4.424 1.319
RESID 61 (T): C 176.172 176.172 173.845 2.327
RESID 61 (T): CA 59.625 59.625 60.190 -0.565
RESID 61 (T): CB 71.224 71.224 69.642 1.582
RESID 61 (T): H 8.452 8.452 8.746 -0.294
RESID 62 (V): N 120.200 120.200 125.675 -5.475
RESID 62 (V): HA 4.244 4.244 4.151 0.093
RESID 62 (V): C 175.994 175.994 175.111 0.883
RESID 62 (V): CA 61.426 61.426 61.278 0.148
RESID 62 (V): CB 34.685 34.685 33.350 1.335
RESID 62 (V): H 8.071 8.071 8.032 0.039
RESID 63 (S): N 121.689 121.689 122.995 -1.306
RESID 63 (S): HA 5.261 5.261 4.764 0.497
RESID 63 (S): C 177.943 177.943 173.514 4.429
RESID 63 (S): CA 57.662 57.662 58.405 -0.743
RESID 63 (S): CB 64.427 64.427 64.547 -0.120
RESID 63 (S): H 7.695 7.695 8.208 -0.513
RESID 64 (F): N 122.640 122.640 122.518 0.122
RESID 64 (F): HA 4.854 4.854 4.804 0.050
RESID 64 (F): C 174.605 174.605 175.496 -0.891
RESID 64 (F): CA 58.204 58.204 56.600 1.604
RESID 64 (F): CB 41.976 41.976 43.032 -1.056
RESID 64 (F): H 9.025 9.025 8.872 0.153
RESID 65 (D): N 119.943 119.943 120.931 -0.988
RESID 65 (D): HA 4.435 4.435 4.587 -0.152
RESID 65 (D): C 174.396 174.396 175.864 -1.468
RESID 65 (D): CA 57.442 57.442 56.020 1.421
RESID 65 (D): CB 42.034 42.034 41.704 0.330
RESID 65 (D): H 8.512 8.512 8.542 -0.030
RESID 66 (D): N 116.125 116.125 119.544 -3.419
RESID 66 (D): HA 5.399 5.399 5.115 0.284
RESID 66 (D): C 175.936 175.936 174.782 1.154
RESID 66 (D): CA 50.793 50.793 51.110 -0.317
RESID 66 (D): CB 42.919 42.919 42.954 -0.035
RESID 66 (D): H 8.323 8.323 7.669 0.654
RESID 67 (P): HA 4.450 4.450 4.686 -0.236
RESID 67 (P): CA 66.924 66.924 66.479 0.445
RESID 67 (P): CB 29.830 29.830 30.709 -0.879
RESID 68 (P): HA 4.419 4.419 4.466 -0.047
RESID 68 (P): C 171.345 171.345 179.212 -7.867
RESID 68 (P): CA 66.235 66.235 66.172 0.063
RESID 68 (P): CB 30.997 30.997 31.091 -0.094
RESID 69 (S): N 114.544 114.544 114.012 0.532
RESID 69 (S): HA 4.036 4.036 4.294 -0.258
RESID 69 (S): C 176.535 176.535 176.347 0.188
RESID 69 (S): CA 61.837 61.837 61.223 0.614
RESID 69 (S): CB 62.773 62.773 62.960 -0.187
RESID 69 (S): H 8.004 8.004 7.926 0.078
RESID 70 (A): N 122.649 122.649 124.523 -1.874
RESID 70 (A): HA 3.593 3.593 3.567 0.026
RESID 70 (A): C 172.686 172.686 179.117 -6.431
RESID 70 (A): CA 55.036 55.036 55.183 -0.147
RESID 70 (A): CB 17.864 17.864 17.985 -0.121
RESID 70 (A): H 7.383 7.383 7.730 -0.347
RESID 71 (K): N 116.308 116.308 119.124 -2.816
RESID 71 (K): HA 3.775 3.775 3.497 0.278
RESID 71 (K): C 172.333 172.333 178.580 -6.247
RESID 71 (K): CA 59.002 59.002 58.217 0.785
RESID 71 (K): CB 32.442 32.442 32.133 0.309
RESID 71 (K): H 7.159 7.159 7.316 -0.157
RESID 72 (A): N 119.806 119.806 120.157 -0.351
RESID 72 (A): HA 4.166 4.166 4.086 0.080
RESID 72 (A): C 170.530 170.530 179.637 -9.107
RESID 72 (A): CA 54.715 54.715 54.934 -0.219
RESID 72 (A): CB 17.820 17.820 18.304 -0.484
RESID 72 (A): H 7.924 7.924 7.786 0.138
RESID 73 (A): N 120.524 120.524 121.419 -0.895
RESID 73 (A): HA 4.279 4.279 4.122 0.157
RESID 73 (A): C 171.039 171.039 179.570 -8.531
RESID 73 (A): CA 55.379 55.379 54.956 0.423
RESID 73 (A): CB 19.131 19.131 18.706 0.425
RESID 73 (A): H 8.104 8.104 7.598 0.506
RESID 74 (I): N 119.875 119.875 117.877 1.998
RESID 74 (I): HA 3.414 3.414 3.790 -0.376
RESID 74 (I): C 172.435 172.435 177.637 -5.202
RESID 74 (I): CA 65.844 65.844 65.288 0.556
RESID 74 (I): CB 38.743 38.743 37.720 1.023
RESID 74 (I): H 7.574 7.574 7.779 -0.205
RESID 75 (D): N 117.867 117.867 118.081 -0.214
RESID 75 (D): HA 4.311 4.311 4.470 -0.159
RESID 75 (D): C 172.054 172.054 176.732 -4.678
RESID 75 (D): CA 57.161 57.161 56.714 0.447
RESID 75 (D): CB 40.531 40.531 41.372 -0.841
RESID 75 (D): H 7.937 7.937 7.920 0.017
RESID 76 (W): N 117.313 117.313 120.845 -3.532
RESID 76 (W): HA 4.356 4.356 4.487 -0.131
RESID 76 (W): C 173.272 173.272 176.938 -3.666
RESID 76 (W): CA 59.462 59.462 58.309 1.153
RESID 76 (W): CB 30.777 30.777 29.397 1.380
RESID 76 (W): H 8.475 8.475 7.640 0.835
RESID 77 (F): N 112.019 112.019 117.528 -5.509
RESID 77 (F): HA 4.648 4.648 4.008 0.640
RESID 77 (F): C 173.747 173.747 176.028 -2.281
RESID 77 (F): CA 59.921 59.921 60.374 -0.453
RESID 77 (F): CB 40.730 40.730 38.227 2.503
RESID 77 (F): H 8.488 8.488 7.471 1.017
RESID 78 (D): N 118.408 118.408 120.137 -1.729
RESID 78 (D): HA 4.464 4.464 4.527 -0.063
RESID 78 (D): C 172.542 172.542 176.917 -4.375
RESID 78 (D): CA 58.690 58.690 55.260 3.430
RESID 78 (D): CB 41.886 41.886 39.811 2.075
RESID 78 (D): H 7.978 7.978 8.414 -0.436
RESID 79 (G): N 115.548 115.548 107.120 8.428
RESID 79 (G): C 175.680 175.680 174.035 1.645
RESID 79 (G): CA 46.072 46.072 44.809 1.263
RESID 79 (G): H 8.615 8.615 8.001 0.614
RESID 80 (K): N 120.271 120.271 119.390 0.881
RESID 80 (K): HA 4.462 4.462 4.533 -0.071
RESID 80 (K): C 175.853 175.853 175.820 0.033
RESID 80 (K): CA 55.150 55.150 55.342 -0.192
RESID 80 (K): CB 32.426 32.426 33.545 -1.119
RESID 80 (K): H 8.013 8.013 7.834 0.179
RESID 81 (E): N 115.765 115.765 117.345 -1.580
RESID 81 (E): HA 4.698 4.698 5.011 -0.313
RESID 81 (E): C 173.263 173.263 175.777 -2.514
RESID 81 (E): CA 55.924 55.924 55.145 0.779
RESID 81 (E): CB 32.042 32.042 32.028 0.014
RESID 81 (E): H 8.201 8.201 8.412 -0.211
RESID 82 (F): N 127.080 127.080 125.307 1.773
RESID 82 (F): HA 4.496 4.496 4.349 0.147
RESID 82 (F): C 175.349 175.349 175.780 -0.431
RESID 82 (F): CA 56.716 56.716 57.156 -0.440
RESID 82 (F): CB 41.994 41.994 40.163 1.831
RESID 82 (F): H 9.162 9.162 9.091 0.071
RESID 83 (S): N 125.136 125.136 120.993 4.143
RESID 83 (S): HA 3.803 3.803 4.045 -0.242
RESID 83 (S): C 175.543 175.543 174.758 0.785
RESID 83 (S): CA 58.371 58.371 59.455 -1.084
RESID 83 (S): CB 62.519 62.519 61.940 0.579
RESID 83 (S): H 9.193 9.193 9.192 0.001
RESID 84 (G): N 103.581 103.581 105.985 -2.404
RESID 84 (G): C 177.188 177.188 173.895 3.293
RESID 84 (G): CA 45.052 45.052 44.938 0.114
RESID 84 (G): H 8.446 8.446 8.187 0.259
RESID 85 (N): N 119.051 119.051 121.390 -2.339
RESID 85 (N): HA 5.334 5.334 5.090 0.244
RESID 85 (N): C 178.020 178.020 172.987 5.033
RESID 85 (N): CA 50.471 50.471 51.439 -0.968
RESID 85 (N): CB 41.117 41.117 38.591 2.526
RESID 85 (N): H 7.762 7.762 8.157 -0.395
RESID 86 (P): HA 4.667 4.667 5.647 -0.980
RESID 86 (P): C 173.474 173.474 176.011 -2.537
RESID 86 (P): CA 62.710 62.710 62.197 0.513
RESID 86 (P): CB 31.870 31.870 33.189 -1.319
RESID 87 (I): N 117.270 117.270 115.010 2.260
RESID 87 (I): HA 5.146 5.146 5.428 -0.282
RESID 87 (I): C 174.495 174.495 174.379 0.116
RESID 87 (I): CA 59.491 59.491 58.566 0.925
RESID 87 (I): CB 41.671 41.671 43.043 -1.372
RESID 87 (I): H 8.469 8.469 9.173 -0.704
RESID 88 (K): N 122.271 122.271 122.216 0.055
RESID 88 (K): HA 5.192 5.192 4.832 0.360
RESID 88 (K): C 174.393 174.393 175.408 -1.015
RESID 88 (K): CA 54.138 54.138 53.793 0.345
RESID 88 (K): CB 35.049 35.049 33.274 1.775
RESID 88 (K): H 8.353 8.353 8.307 0.046
RESID 89 (V): N 125.661 125.661 125.886 -0.225
RESID 89 (V): HA 4.963 4.963 4.711 0.252
RESID 89 (V): C 177.160 177.160 176.413 0.747
RESID 89 (V): CA 61.361 61.361 61.249 0.112
RESID 89 (V): CB 34.770 34.770 31.636 3.135
RESID 89 (V): H 9.414 9.414 8.715 0.699
RESID 90 (S): N 119.538 119.538 122.390 -2.852
RESID 90 (S): HA 4.710 4.710 4.804 -0.094
RESID 90 (S): C 176.533 176.533 174.084 2.449
RESID 90 (S): CA 56.936 56.936 56.614 0.322
RESID 90 (S): CB 66.470 66.470 65.918 0.552
RESID 90 (S): H 8.945 8.945 8.343 0.602
RESID 91 (F): N 120.115 120.115 122.258 -2.143
RESID 91 (F): HA 4.673 4.673 4.571 0.102
RESID 91 (F): C 173.349 173.349 175.035 -1.686
RESID 91 (F): CA 61.155 61.155 55.625 5.530
RESID 91 (F): CB 39.503 39.503 37.821 1.682
RESID 91 (F): H 8.919 8.919 8.637 0.282
RESID 92 (A): N 124.386 124.386 123.234 1.152
RESID 92 (A): HA 4.356 4.356 4.161 0.195
RESID 92 (A): C 172.984 172.984 176.829 -3.845
RESID 92 (A): CA 52.098 52.098 52.829 -0.731
RESID 92 (A): CB 19.406 19.406 16.732 2.674
RESID 92 (A): H 8.563 8.563 7.750 0.813
RESID 93 (T): N 116.073 116.073 112.364 3.709
RESID 93 (T): HA 4.208 4.208 4.071 0.137
RESID 93 (T): C 176.032 176.032 174.683 1.349
RESID 93 (T): CA 62.255 62.255 62.075 0.180
RESID 93 (T): CB 69.708 69.708 69.612 0.096
RESID 93 (T): H 8.312 8.312 7.703 0.609
RESID 94 (R): N 124.359 124.359 121.597 2.762
RESID 94 (R): HA 4.337 4.337 4.346 -0.009
RESID 94 (R): C 174.426 174.426 176.430 -2.004
RESID 94 (R): CA 56.055 56.055 55.846 0.209
RESID 94 (R): CB 30.911 30.911 30.593 0.318
RESID 94 (R): H 8.493 8.493 8.468 0.025
RESID 95 (R): N 122.515 122.515 124.107 -1.592
RESID 95 (R): HA 4.228 4.228 4.647 -0.419
RESID 95 (R): C 174.306 174.306 175.592 -1.286
RESID 95 (R): CA 56.142 56.142 56.092 0.050
RESID 95 (R): CB 30.966 30.966 30.219 0.747
RESID 95 (R): H 8.343 8.343 8.743 -0.400
RESID 96 (A): N 125.127 125.127 127.372 -2.245
RESID 96 (A): HA 4.209 4.209 4.448 -0.239
RESID 96 (A): C 173.226 173.226 175.868 -2.642
RESID 96 (A): CA 52.770 52.770 51.472 1.298
RESID 96 (A): CB 19.193 19.193 19.884 -0.691
RESID 96 (A): H 8.402 8.402 8.321 0.081
RESID 97 (D): N 118.483 118.483 118.708 -0.225
RESID 97 (D): HA 4.498 4.498 5.291 -0.793
RESID 97 (D): C 174.302 174.302 175.566 -1.264
RESID 97 (D): CA 54.091 54.091 53.587 0.504
RESID 97 (D): CB 40.907 40.907 41.430 -0.523
RESID 97 (D): H 8.206 8.206 8.651 -0.445
RESID 98 (F): N 120.321 120.321 119.422 0.899
RESID 98 (F): HA 4.490 4.490 4.131 0.359
RESID 98 (F): C 174.878 174.878 173.879 0.999
RESID 98 (F): CA 58.160 58.160 58.545 -0.385
RESID 98 (F): CB 39.303 39.303 38.356 0.947
RESID 98 (F): H 7.990 7.990 8.446 -0.456
RESID 99 (N): N 120.016 120.016 123.714 -3.698
RESID 99 (N): HA 4.609 4.609 4.831 -0.222
RESID 99 (N): C 175.348 175.348 174.817 0.531
RESID 99 (N): CA 53.313 53.313 53.593 -0.280
RESID 99 (N): CB 38.727 38.727 39.790 -1.063
RESID 99 (N): H 8.336 8.336 8.370 -0.034
RESID 100 (R): N 121.374 121.374 121.589 -0.215
RESID 100 (R): HA 4.273 4.273 4.167 0.106
RESID 100 (R): C 173.627 173.627 174.878 -1.251
RESID 100 (R): CA 56.492 56.492 56.443 0.049
RESID 100 (R): CB 30.519 30.519 29.623 0.896
RESID 100 (R): H 8.181 8.181 8.758 -0.577
RESID 101 (G): N 109.586 109.586 106.675 2.911
RESID 101 (G): C 175.739 175.739 172.251 3.488
RESID 101 (G): CA 45.380 45.380 45.095 0.285
RESID 101 (G): H 8.413 8.413 7.625 0.788
RESID 102 (G): N 108.692 108.692 110.109 -1.417
RESID 102 (G): C 176.286 176.286 174.559 1.727
RESID 102 (G): CA 45.338 45.338 45.882 -0.544
RESID 102 (G): H 8.281 8.281 7.869 0.412
RESID 103 (G): N 108.844 108.844 110.730 -1.886
RESID 103 (G): C 175.798 175.798 175.263 0.535
RESID 103 (G): CA 45.346 45.346 45.484 -0.138
RESID 103 (G): H 8.364 8.364 8.931 -0.567
RESID 104 (N): N 118.527 118.527 117.457 1.070
RESID 104 (N): HA 4.718 4.718 4.860 -0.142
RESID 104 (N): C 174.547 174.547 175.564 -1.017
RESID 104 (N): CA 53.209 53.209 52.633 0.576
RESID 104 (N): CB 38.879 38.879 40.223 -1.344
RESID 104 (N): H 8.438 8.438 8.180 0.258
RESID 105 (G): N 109.166 109.166 106.623 2.543
RESID 105 (G): C 176.074 176.074 174.818 1.256
RESID 105 (G): CA 45.602 45.602 44.700 0.902
RESID 105 (G): H 8.477 8.477 8.653 -0.176
RESID 106 (R): N 120.341 120.341 121.167 -0.826
RESID 106 (R): HA 4.351 4.351 4.307 0.044
RESID 106 (R): C 173.491 173.491 176.666 -3.175
RESID 106 (R): CA 56.227 56.227 57.112 -0.885
RESID 106 (R): CB 30.629 30.629 30.471 0.158
RESID 106 (R): H 8.244 8.244 8.224 0.020
RESID 107 (G): N 109.856 109.856 108.019 1.837
RESID 107 (G): C 175.834 175.834 173.550 2.284
RESID 107 (G): CA 45.441 45.441 45.151 0.290
RESID 107 (G): H 8.522 8.522 8.969 -0.447
N HA C CA CB H
RESID 3 (D): 1.982 0.297 -0.458 -1.032 0.694 -0.186
RESID 4 (N): 1.136 -0.101 0.048 1.077 -0.916 0.410
RESID 5 (S): -0.646 -0.351 3.067 2.591 -0.612 -0.128
RESID 6 (D): -1.498 0.901 0.163 -0.034 1.383 0.168
RESID 7 (N): 2.804 0.046 0.228 -0.512 0.644 0.263
RESID 8 (N): 1.440 0.353 0.233 -1.870 0.242 -0.520
RESID 9 (T): 3.440 1.138 2.778 -1.019 1.978 0.901
RESID 10 (I): -1.790 0.238 2.314 1.073 -1.210 0.036
RESID 11 (F): 3.952 0.675 2.554 -1.552 0.116 1.514
RESID 12 (V): 2.763 0.334 2.281 -0.241 2.338 0.157
RESID 13 (Q): -4.402 0.184 0.079 -0.847 1.709 0.509
RESID 14 (G): -4.897 ----- 2.567 0.167 ----- -0.540
RESID 15 (L): -3.375 -0.503 -2.398 0.431 1.404 0.908
RESID 16 (G): 0.986 ----- 3.650 -0.258 ----- 0.255
RESID 17 (E): -4.563 0.379 -1.707 0.022 1.207 -0.568
RESID 18 (N): 4.023 0.257 1.360 -0.709 -1.403 0.371
RESID 19 (V): -3.426 0.495 2.882 -1.425 1.854 -0.992
RESID 20 (T): -7.650 0.116 0.489 -1.022 0.870 -0.673
RESID 21 (I): 0.478 -0.343 -4.721 0.972 0.235 0.473
RESID 22 (E): -2.168 -0.124 -7.259 0.743 -0.489 0.279
RESID 23 (S): 1.280 0.067 -4.386 -0.088 -0.086 -0.035
RESID 24 (V): 3.299 -0.562 -4.976 0.838 -0.282 0.009
RESID 25 (A): 1.507 -0.255 -7.425 0.787 -0.587 0.284
RESID 26 (D): -3.022 -0.204 -5.025 0.557 -0.527 -0.035
RESID 27 (Y): 1.400 -0.274 -2.630 2.734 0.748 -0.349
RESID 28 (F): -7.620 0.175 -1.092 5.887 1.523 -0.088
RESID 29 (K): 1.966 0.178 -2.840 2.904 -1.244 0.573
RESID 30 (Q): -3.152 -0.174 -3.354 0.034 0.565 -0.602
RESID 31 (I): -2.423 0.133 -0.109 -4.464 1.646 -0.526
RESID 32 (G): 2.162 ----- 8.019 0.553 ----- -0.410
RESID 33 (I): -2.920 -0.109 -1.436 1.377 -0.419 0.276
RESID 34 (I): 5.480 -0.278 -1.005 1.001 -0.944 0.243
RESID 35 (K): 1.847 -0.254 -0.985 0.304 2.205 0.003
RESID 36 (T): -4.656 0.084 1.640 -1.237 1.425 0.375
RESID 37 (N): 0.565 -0.391 -1.271 1.471 -0.845 -0.320
RESID 38 (K): 7.230 -0.328 -4.095 0.382 0.517 0.263
RESID 39 (K): -1.529 -0.035 -5.300 -0.056 0.802 0.246
RESID 40 (T): -2.656 -0.014 -1.760 0.137 2.220 -0.096
RESID 41 (G): -0.151 ----- 3.081 0.138 ----- 0.536
RESID 42 (Q): 1.209 -0.175 3.865 1.309 0.134 0.032
RESID 43 (P): ----- 0.357 -3.423 -0.860 0.535 -----
RESID 44 (M): 3.104 -0.280 2.182 1.367 -5.114 0.265
RESID 45 (I): 3.996 0.374 2.144 -0.944 -0.212 -0.681
RESID 46 (N): 0.678 0.143 2.977 -0.981 0.924 -0.431
RESID 47 (L): -1.202 -0.146 -1.718 -0.254 -2.135 0.603
RESID 48 (Y): -0.511 0.009 -1.128 0.507 -0.524 -0.847
RESID 49 (T): 2.114 0.139 2.983 1.528 0.158 0.636
RESID 50 (D): 1.141 -0.200 -2.889 -0.618 -0.045 0.164
RESID 51 (R): 4.650 -0.330 -4.110 1.045 0.074 0.358
RESID 52 (E): -3.168 0.094 -5.357 0.418 0.885 0.108
RESID 53 (T): -3.896 0.051 -0.137 0.198 1.676 0.246
RESID 54 (G): 1.200 ----- 3.054 0.426 ----- 0.426
RESID 55 (K): 2.172 -0.403 -1.284 1.747 -1.562 0.420
RESID 56 (L): 2.212 -0.134 -4.258 1.932 -1.706 0.578
RESID 57 (K): -0.354 -0.187 -3.986 -0.052 0.027 -0.533
RESID 58 (G): 0.710 ----- 5.661 1.479 ----- 0.073
RESID 59 (E): -3.091 0.466 0.461 -1.931 1.374 -0.595
RESID 60 (A): -3.353 0.407 -1.191 -0.631 1.013 -0.232
RESID 61 (T): -6.111 1.319 2.327 -0.565 1.582 -0.294
RESID 62 (V): -5.475 0.093 0.883 0.148 1.335 0.039
RESID 63 (S): -1.306 0.497 4.429 -0.743 -0.120 -0.513
RESID 64 (F): 0.122 0.050 -0.891 1.604 -1.056 0.153
RESID 65 (D): -0.988 -0.152 -1.468 1.421 0.330 -0.030
RESID 66 (D): -3.419 0.284 1.154 -0.317 -0.035 0.654
RESID 67 (P): ----- -0.236 ----- 0.445 -0.879 -----
RESID 68 (P): ----- -0.047 -7.867 0.063 -0.094 -----
RESID 69 (S): 0.532 -0.258 0.188 0.614 -0.187 0.078
RESID 70 (A): -1.874 0.026 -6.431 -0.147 -0.121 -0.347
RESID 71 (K): -2.816 0.278 -6.247 0.785 0.309 -0.157
RESID 72 (A): -0.351 0.080 -9.107 -0.219 -0.484 0.138
RESID 73 (A): -0.895 0.157 -8.531 0.423 0.425 0.506
RESID 74 (I): 1.998 -0.376 -5.202 0.556 1.023 -0.205
RESID 75 (D): -0.214 -0.159 -4.678 0.447 -0.841 0.017
RESID 76 (W): -3.532 -0.131 -3.666 1.153 1.380 0.835
RESID 77 (F): -5.509 0.640 -2.281 -0.453 2.503 1.017
RESID 78 (D): -1.729 -0.063 -4.375 3.430 2.075 -0.436
RESID 79 (G): 8.428 ----- 1.645 1.263 ----- 0.614
RESID 80 (K): 0.881 -0.071 0.033 -0.192 -1.119 0.179
RESID 81 (E): -1.580 -0.313 -2.514 0.779 0.014 -0.211
RESID 82 (F): 1.773 0.147 -0.431 -0.440 1.831 0.071
RESID 83 (S): 4.143 -0.242 0.785 -1.084 0.579 0.001
RESID 84 (G): -2.404 ----- 3.293 0.114 ----- 0.259
RESID 85 (N): -2.339 0.244 5.033 -0.968 2.526 -0.395
RESID 86 (P): ----- -0.980 -2.537 0.513 -1.319 -----
RESID 87 (I): 2.260 -0.282 0.116 0.925 -1.372 -0.704
RESID 88 (K): 0.055 0.360 -1.015 0.345 1.775 0.046
RESID 89 (V): -0.225 0.252 0.747 0.112 3.135 0.699
RESID 90 (S): -2.852 -0.094 2.449 0.322 0.552 0.602
RESID 91 (F): -2.143 0.102 -1.686 5.530 1.682 0.282
RESID 92 (A): 1.152 0.195 -3.845 -0.731 2.674 0.813
RESID 93 (T): 3.709 0.137 1.349 0.180 0.096 0.609
RESID 94 (R): 2.762 -0.009 -2.004 0.209 0.318 0.025
RESID 95 (R): -1.592 -0.419 -1.286 0.050 0.747 -0.400
RESID 96 (A): -2.245 -0.239 -2.642 1.298 -0.691 0.081
RESID 97 (D): -0.225 -0.793 -1.264 0.504 -0.523 -0.445
RESID 98 (F): 0.899 0.359 0.999 -0.385 0.947 -0.456
RESID 99 (N): -3.698 -0.222 0.531 -0.280 -1.063 -0.034
RESID 100 (R): -0.215 0.106 -1.251 0.049 0.896 -0.577
RESID 101 (G): 2.911 ----- 3.488 0.285 ----- 0.788
RESID 102 (G): -1.417 ----- 1.727 -0.544 ----- 0.412
RESID 103 (G): -1.886 ----- 0.535 -0.138 ----- -0.567
RESID 104 (N): 1.070 -0.142 -1.017 0.576 -1.344 0.258
RESID 105 (G): 2.543 ----- 1.256 0.902 ----- -0.176
RESID 106 (R): -0.826 0.044 -3.175 -0.885 0.158 0.020
RESID 107 (G): 1.837 ----- 2.284 0.290 ----- -0.447
DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 102 Average Difference: 0.239 +/- 2.997 ppm
DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 114 Average Difference: -0.052 +/- 0.342 ppm
DATA CS_STAT_INFO C RMS: 3.333 ppm Count: 105 Average Difference: 0.786 +/- 3.254 ppm
DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 106 Average Difference: -0.308 +/- 1.306 ppm
DATA CS_STAT_INFO CB RMS: 1.320 ppm Count: 93 Average Difference: -0.337 +/- 1.283 ppm
DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 102 Average Difference: -0.065 +/- 0.463 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 119.914 1.778
RESID 2 (Q): HA 4.266 4.266 4.149 0.117
RESID 2 (Q): C 175.248 175.248 175.045 0.203
RESID 2 (Q): CA 55.996 55.996 56.201 -0.205
RESID 2 (Q): CB 29.639 29.639 28.452 1.187
RESID 2 (Q): H 8.621 8.621 8.470 0.151
RESID 3 (D): N 121.801 121.801 117.271 4.530
RESID 3 (D): HA 4.568 4.568 4.541 0.027
RESID 3 (D): C 174.336 174.336 174.887 -0.551
RESID 3 (D): CA 54.062 54.062 54.544 -0.482
RESID 3 (D): CB 41.071 41.071 41.174 -0.103
RESID 3 (D): H 8.436 8.436 8.375 0.061
RESID 4 (N): N 120.292 120.292 120.717 -0.425
RESID 4 (N): HA 4.637 4.637 4.470 0.167
RESID 4 (N): C 174.415 174.415 175.591 -1.176
RESID 4 (N): CA 53.861 53.861 54.011 -0.150
RESID 4 (N): CB 38.534 38.534 38.375 0.159
RESID 4 (N): H 8.528 8.528 8.298 0.230
RESID 5 (S): N 117.091 117.091 120.739 -3.648
RESID 5 (S): HA 4.163 4.163 4.557 -0.394
RESID 5 (S): C 176.370 176.370 174.433 1.937
RESID 5 (S): CA 60.846 60.846 60.379 0.467
RESID 5 (S): CB 63.136 63.136 63.947 -0.810
RESID 5 (S): H 8.470 8.470 8.458 0.012
RESID 6 (D): N 119.436 119.436 122.453 -3.017
RESID 6 (D): HA 4.695 4.695 4.721 -0.026
RESID 6 (D): C 175.048 175.048 175.736 -0.688
RESID 6 (D): CA 53.094 53.094 54.699 -1.605
RESID 6 (D): CB 40.935 40.935 41.612 -0.677
RESID 6 (D): H 8.218 8.218 8.385 -0.167
RESID 7 (N): N 119.696 119.696 116.718 2.978
RESID 7 (N): HA 4.628 4.628 4.670 -0.042
RESID 7 (N): C 176.539 176.539 175.154 1.385
RESID 7 (N): CA 53.158 53.158 54.513 -1.355
RESID 7 (N): CB 38.859 38.859 39.101 -0.242
RESID 7 (N): H 7.734 7.734 7.721 0.013
RESID 8 (N): N 119.436 119.436 113.091 6.345
RESID 8 (N): HA 4.868 4.868 4.552 0.316
RESID 8 (N): C 175.327 175.327 173.515 1.812
RESID 8 (N): CA 53.204 53.204 54.339 -1.135
RESID 8 (N): CB 38.495 38.495 38.430 0.065
RESID 8 (N): H 8.350 8.350 8.871 -0.521
RESID 9 (T): N 118.650 118.650 113.417 5.233
RESID 9 (T): HA 5.557 5.557 5.181 0.376
RESID 9 (T): C 177.117 177.117 174.291 2.826
RESID 9 (T): CA 62.314 62.314 62.462 -0.148
RESID 9 (T): CB 71.225 71.225 70.759 0.466
RESID 9 (T): H 8.428 8.428 7.771 0.657
RESID 10 (I): N 118.556 118.556 119.335 -0.779
RESID 10 (I): HA 5.165 5.165 4.944 0.221
RESID 10 (I): C 176.837 176.837 174.343 2.494
RESID 10 (I): CA 59.298 59.298 59.169 0.129
RESID 10 (I): CB 39.880 39.880 40.568 -0.688
RESID 10 (I): H 8.770 8.770 9.074 -0.304
RESID 11 (F): N 123.798 123.798 120.212 3.586
RESID 11 (F): HA 5.420 5.420 4.895 0.525
RESID 11 (F): C 177.066 177.066 174.926 2.140
RESID 11 (F): CA 55.362 55.362 56.538 -1.176
RESID 11 (F): CB 41.868 41.868 40.509 1.359
RESID 11 (F): H 9.548 9.548 8.273 1.275
RESID 12 (V): N 127.993 127.993 125.701 2.292
RESID 12 (V): HA 4.958 4.958 4.551 0.407
RESID 12 (V): C 176.965 176.965 174.935 2.030
RESID 12 (V): CA 59.835 59.835 61.722 -1.887
RESID 12 (V): CB 34.800 34.800 32.679 2.121
RESID 12 (V): H 8.940 8.940 8.755 0.185
RESID 13 (Q): N 122.289 122.289 126.161 -3.872
RESID 13 (Q): HA 4.779 4.779 4.633 0.145
RESID 13 (Q): C 175.631 175.631 175.973 -0.342
RESID 13 (Q): CA 54.110 54.110 53.958 0.152
RESID 13 (Q): CB 34.132 34.132 30.780 3.352
RESID 13 (Q): H 8.747 8.747 8.159 0.588
RESID 14 (G): N 109.212 109.212 111.880 -2.668
RESID 14 (G): C 175.436 175.436 173.591 1.845
RESID 14 (G): CA 45.430 45.430 45.261 0.169
RESID 14 (G): H 8.236 8.236 9.152 -0.916
RESID 15 (L): N 117.824 117.824 120.966 -3.142
RESID 15 (L): HA 3.706 3.706 4.185 -0.479
RESID 15 (L): C 174.111 174.111 177.487 -3.376
RESID 15 (L): CA 55.718 55.718 55.560 0.158
RESID 15 (L): CB 42.433 42.433 40.933 1.500
RESID 15 (L): H 8.442 8.442 8.117 0.325
RESID 16 (G): N 105.063 105.063 106.036 -0.973
RESID 16 (G): C 177.771 177.771 173.194 4.577
RESID 16 (G): CA 44.094 44.094 45.149 -1.055
RESID 16 (G): H 8.006 8.006 7.596 0.410
RESID 17 (E): N 113.781 113.781 120.118 -6.337
RESID 17 (E): HA 4.119 4.119 4.516 -0.397
RESID 17 (E): C 173.937 173.937 175.323 -1.386
RESID 17 (E): CA 57.281 57.281 55.871 1.409
RESID 17 (E): CB 30.436 30.436 30.023 0.413
RESID 17 (E): H 8.134 8.134 8.267 -0.133
RESID 18 (N): N 116.660 116.660 115.775 0.885
RESID 18 (N): HA 4.941 4.941 4.565 0.376
RESID 18 (N): C 175.900 175.900 174.737 1.163
RESID 18 (N): CA 52.478 52.478 53.132 -0.654
RESID 18 (N): CB 38.485 38.485 38.690 -0.205
RESID 18 (N): H 8.407 8.407 7.714 0.693
RESID 19 (V): N 118.323 118.323 122.059 -3.736
RESID 19 (V): HA 4.152 4.152 3.380 0.772
RESID 19 (V): C 177.655 177.655 174.226 3.429
RESID 19 (V): CA 61.877 61.877 63.130 -1.253
RESID 19 (V): CB 32.513 32.513 30.729 1.784
RESID 19 (V): H 6.855 6.855 7.717 -0.862
RESID 20 (T): N 111.636 111.636 115.308 -3.672
RESID 20 (T): HA 4.719 4.719 4.471 0.248
RESID 20 (T): C 175.266 175.266 175.036 0.230
RESID 20 (T): CA 58.698 58.698 59.347 -0.649
RESID 20 (T): CB 72.948 72.948 71.983 0.965
RESID 20 (T): H 7.328 7.328 7.502 -0.174
RESID 21 (I): N 122.147 122.147 123.205 -1.058
RESID 21 (I): HA 3.518 3.518 3.610 -0.092
RESID 21 (I): C 173.198 173.198 177.795 -4.597
RESID 21 (I): CA 65.772 65.772 65.978 -0.206
RESID 21 (I): CB 37.583 37.583 37.452 0.131
RESID 21 (I): H 9.074 9.074 8.851 0.223
RESID 22 (E): N 118.154 118.154 119.923 -1.769
RESID 22 (E): HA 3.986 3.986 4.072 -0.086
RESID 22 (E): C 171.799 171.799 178.719 -6.920
RESID 22 (E): CA 60.613 60.613 59.829 0.784
RESID 22 (E): CB 28.791 28.791 28.927 -0.136
RESID 22 (E): H 8.814 8.814 8.681 0.133
RESID 23 (S): N 115.921 115.921 116.159 -0.238
RESID 23 (S): HA 4.384 4.384 4.509 -0.125
RESID 23 (S): C 172.447 172.447 176.523 -4.076
RESID 23 (S): CA 61.239 61.239 61.057 0.182
RESID 23 (S): CB 62.838 62.838 62.683 0.155
RESID 23 (S): H 8.236 8.236 7.979 0.257
RESID 24 (V): N 124.867 124.867 122.378 2.489
RESID 24 (V): HA 3.748 3.748 3.989 -0.241
RESID 24 (V): C 173.016 173.016 177.815 -4.799
RESID 24 (V): CA 67.254 67.254 65.002 2.252
RESID 24 (V): CB 31.533 31.533 30.790 0.743
RESID 24 (V): H 7.973 7.973 8.452 -0.479
RESID 25 (A): N 123.198 123.198 121.872 1.326
RESID 25 (A): HA 3.899 3.899 4.055 -0.156
RESID 25 (A): C 171.061 171.061 179.072 -8.011
RESID 25 (A): CA 55.695 55.695 55.104 0.591
RESID 25 (A): CB 17.738 17.738 18.562 -0.824
RESID 25 (A): H 8.695 8.695 8.532 0.163
RESID 26 (D): N 115.503 115.503 118.574 -3.071
RESID 26 (D): HA 4.323 4.323 4.462 -0.139
RESID 26 (D): C 173.108 173.108 178.222 -5.114
RESID 26 (D): CA 57.323 57.323 56.461 0.862
RESID 26 (D): CB 41.052 41.052 40.927 0.125
RESID 26 (D): H 8.312 8.312 8.019 0.293
RESID 27 (Y): N 119.224 119.224 118.180 1.044
RESID 27 (Y): HA 4.200 4.200 4.579 -0.379
RESID 27 (Y): C 172.908 172.908 175.674 -2.766
RESID 27 (Y): CA 61.016 61.016 58.492 2.524
RESID 27 (Y): CB 39.932 39.932 39.195 0.737
RESID 27 (Y): H 7.533 7.533 7.798 -0.265
RESID 28 (F): N 112.595 112.595 119.115 -6.520
RESID 28 (F): HA 4.330 4.330 4.283 0.047
RESID 28 (F): C 173.082 173.082 174.940 -1.858
RESID 28 (F): CA 61.784 61.784 54.985 6.799
RESID 28 (F): CB 40.003 40.003 37.943 2.061
RESID 28 (F): H 7.974 7.974 8.308 -0.334
RESID 29 (K): N 118.820 118.820 116.872 1.948
RESID 29 (K): HA 4.917 4.917 5.013 -0.096
RESID 29 (K): C 173.682 173.682 176.819 -3.137
RESID 29 (K): CA 58.280 58.280 55.786 2.494
RESID 29 (K): CB 31.291 31.291 32.287 -0.996
RESID 29 (K): H 8.325 8.325 7.855 0.470
RESID 30 (Q): N 116.232 116.232 118.605 -2.373
RESID 30 (Q): HA 4.135 4.135 4.276 -0.141
RESID 30 (Q): C 173.790 173.790 176.856 -3.066
RESID 30 (Q): CA 57.546 57.546 58.038 -0.492
RESID 30 (Q): CB 29.898 29.898 29.097 0.801
RESID 30 (Q): H 7.518 7.518 8.268 -0.750
RESID 31 (I): N 116.489 116.489 118.746 -2.257
RESID 31 (I): HA 4.239 4.239 4.089 0.150
RESID 31 (I): C 175.599 175.599 175.346 0.253
RESID 31 (I): CA 58.221 58.221 61.938 -3.717
RESID 31 (I): CB 40.334 40.334 38.747 1.587
RESID 31 (I): H 7.809 7.809 8.510 -0.701
RESID 32 (G): N 107.416 107.416 104.398 3.018
RESID 32 (G): C 180.182 180.182 172.272 7.910
RESID 32 (G): CA 44.994 44.994 44.811 0.183
RESID 32 (G): H 7.344 7.344 7.687 -0.343
RESID 33 (I): N 117.784 117.784 120.477 -2.693
RESID 33 (I): HA 4.089 4.089 4.489 -0.400
RESID 33 (I): C 173.301 173.301 175.355 -2.054
RESID 33 (I): CA 61.641 61.641 60.642 0.999
RESID 33 (I): CB 38.659 38.659 39.715 -1.056
RESID 33 (I): H 8.173 8.173 8.449 -0.276
RESID 34 (I): N 131.781 131.781 126.111 5.670
RESID 34 (I): HA 3.787 3.787 4.225 -0.438
RESID 34 (I): C 174.663 174.663 175.916 -1.253
RESID 34 (I): CA 61.370 61.370 59.450 1.920
RESID 34 (I): CB 37.995 37.995 38.915 -0.920
RESID 34 (I): H 8.687 8.687 8.523 0.164
RESID 35 (K): N 130.372 130.372 128.195 2.177
RESID 35 (K): HA 4.084 4.084 4.297 -0.213
RESID 35 (K): C 175.376 175.376 176.886 -1.510
RESID 35 (K): CA 57.473 57.473 57.108 0.365
RESID 35 (K): CB 33.664 33.664 30.598 3.066
RESID 35 (K): H 8.680 8.680 8.711 -0.031
RESID 36 (T): N 118.312 118.312 121.731 -3.419
RESID 36 (T): HA 4.415 4.415 4.168 0.247
RESID 36 (T): C 176.394 176.394 174.517 1.877
RESID 36 (T): CA 61.340 61.340 63.744 -2.404
RESID 36 (T): CB 70.809 70.809 69.405 1.404
RESID 36 (T): H 8.456 8.456 8.040 0.416
RESID 37 (N): N 124.092 124.092 122.443 1.649
RESID 37 (N): HA 4.530 4.530 4.612 -0.082
RESID 37 (N): C 174.235 174.235 175.848 -1.613
RESID 37 (N): CA 53.064 53.064 53.101 -0.037
RESID 37 (N): CB 38.927 38.927 40.220 -1.293
RESID 37 (N): H 8.794 8.794 8.788 0.006
RESID 38 (K): N 127.969 127.969 121.303 6.666
RESID 38 (K): HA 4.004 4.004 4.449 -0.445
RESID 38 (K): C 172.702 172.702 176.703 -4.001
RESID 38 (K): CA 58.458 58.458 57.796 0.662
RESID 38 (K): CB 32.167 32.167 32.426 -0.259
RESID 38 (K): H 8.962 8.962 8.745 0.217
RESID 39 (K): N 117.413 117.413 118.353 -0.940
RESID 39 (K): HA 4.258 4.258 4.345 -0.087
RESID 39 (K): C 172.261 172.261 177.442 -5.181
RESID 39 (K): CA 58.319 58.319 58.073 0.246
RESID 39 (K): CB 32.797 32.797 32.921 -0.124
RESID 39 (K): H 8.314 8.314 8.055 0.259
RESID 40 (T): N 105.547 105.547 108.902 -3.355
RESID 40 (T): HA 4.465 4.465 4.530 -0.065
RESID 40 (T): C 174.021 174.021 175.567 -1.546
RESID 40 (T): CA 61.260 61.260 62.080 -0.820
RESID 40 (T): CB 70.997 70.997 69.753 1.244
RESID 40 (T): H 7.422 7.422 7.657 -0.235
RESID 41 (G): N 111.631 111.631 111.778 -0.147
RESID 41 (G): C 176.727 176.727 173.537 3.190
RESID 41 (G): CA 45.730 45.730 45.450 0.280
RESID 41 (G): H 8.644 8.644 8.339 0.305
RESID 42 (Q): N 118.894 118.894 119.510 -0.616
RESID 42 (Q): HA 4.669 4.669 4.827 -0.158
RESID 42 (Q): C 177.178 177.178 173.568 3.610
RESID 42 (Q): CA 53.581 53.581 52.730 0.851
RESID 42 (Q): CB 29.230 29.230 29.830 -0.600
RESID 42 (Q): H 7.662 7.662 7.641 0.021
RESID 43 (P): HA 4.595 4.595 4.210 0.385
RESID 43 (P): C 172.629 172.629 176.335 -3.706
RESID 43 (P): CA 62.822 62.822 64.201 -1.379
RESID 43 (P): CB 32.696 32.696 32.053 0.643
RESID 44 (M): N 124.162 124.162 121.814 2.348
RESID 44 (M): HA 4.432 4.432 4.635 -0.203
RESID 44 (M): C 176.474 176.474 174.583 1.891
RESID 44 (M): CA 55.419 55.419 55.252 0.167
RESID 44 (M): CB 30.555 30.555 34.626 -4.071
RESID 44 (M): H 8.874 8.874 8.182 0.692
RESID 45 (I): N 126.237 126.237 122.724 3.513
RESID 45 (I): HA 4.802 4.802 4.496 0.306
RESID 45 (I): C 176.415 176.415 174.252 2.163
RESID 45 (I): CA 59.216 59.216 60.236 -1.020
RESID 45 (I): CB 42.226 42.226 42.681 -0.455
RESID 45 (I): H 7.730 7.730 8.477 -0.747
RESID 46 (N): N 124.735 124.735 124.914 -0.179
RESID 46 (N): HA 4.941 4.941 5.208 -0.267
RESID 46 (N): C 176.836 176.836 173.623 3.213
RESID 46 (N): CA 51.561 51.561 52.438 -0.877
RESID 46 (N): CB 40.470 40.470 40.700 -0.230
RESID 46 (N): H 8.384 8.384 8.441 -0.057
RESID 47 (L): N 122.487 122.487 118.925 3.562
RESID 47 (L): HA 4.715 4.715 5.140 -0.425
RESID 47 (L): C 174.190 174.190 175.804 -1.614
RESID 47 (L): CA 53.332 53.332 53.813 -0.481
RESID 47 (L): CB 42.277 42.277 44.753 -2.476
RESID 47 (L): H 8.594 8.594 8.291 0.303
RESID 48 (Y): N 121.842 121.842 121.195 0.647
RESID 48 (Y): HA 4.767 4.767 4.792 -0.025
RESID 48 (Y): C 173.649 173.649 174.706 -1.057
RESID 48 (Y): CA 57.894 57.894 57.232 0.662
RESID 48 (Y): CB 39.199 39.199 40.616 -1.417
RESID 48 (Y): H 7.666 7.666 8.768 -1.102
RESID 49 (T): N 116.554 116.554 115.290 1.264
RESID 49 (T): HA 4.806 4.806 4.517 0.289
RESID 49 (T): C 176.654 176.654 174.033 2.621
RESID 49 (T): CA 60.693 60.693 60.272 0.421
RESID 49 (T): CB 71.437 71.437 70.809 0.628
RESID 49 (T): H 8.965 8.965 8.126 0.839
RESID 50 (D): N 123.826 123.826 122.973 0.853
RESID 50 (D): HA 4.624 4.624 4.526 0.098
RESID 50 (D): C 173.380 173.380 176.492 -3.112
RESID 50 (D): CA 54.088 54.088 55.780 -1.692
RESID 50 (D): CB 42.867 42.867 41.687 1.180
RESID 50 (D): H 8.939 8.939 8.625 0.314
RESID 51 (R): N 127.794 127.794 125.166 2.628
RESID 51 (R): HA 4.045 4.045 4.269 -0.224
RESID 51 (R): C 173.101 173.101 176.171 -3.070
RESID 51 (R): CA 58.562 58.562 57.734 0.828
RESID 51 (R): CB 30.167 30.167 29.590 0.577
RESID 51 (R): H 8.958 8.958 8.560 0.398
RESID 52 (E): N 117.542 117.542 120.066 -2.524
RESID 52 (E): HA 4.278 4.278 4.320 -0.042
RESID 52 (E): C 172.201 172.201 177.346 -5.145
RESID 52 (E): CA 58.524 58.524 57.930 0.594
RESID 52 (E): CB 30.278 30.278 29.695 0.583
RESID 52 (E): H 8.561 8.561 8.316 0.245
RESID 53 (T): N 107.065 107.065 111.539 -4.474
RESID 53 (T): HA 4.436 4.436 4.385 0.051
RESID 53 (T): C 173.851 173.851 175.491 -1.640
RESID 53 (T): CA 61.944 61.944 62.084 -0.140
RESID 53 (T): CB 71.197 71.197 69.715 1.482
RESID 53 (T): H 8.087 8.087 8.006 0.081
RESID 54 (G): N 111.295 111.295 109.109 2.186
RESID 54 (G): C 176.747 176.747 174.701 2.046
RESID 54 (G): CA 45.703 45.703 44.887 0.816
RESID 54 (G): H 8.423 8.423 7.845 0.578
RESID 55 (K): N 119.673 119.673 120.830 -1.157
RESID 55 (K): HA 4.353 4.353 4.162 0.191
RESID 55 (K): C 173.854 173.854 175.867 -2.013
RESID 55 (K): CA 55.842 55.842 56.580 -0.738
RESID 55 (K): CB 33.821 33.821 32.955 0.866
RESID 55 (K): H 7.767 7.767 7.749 0.018
RESID 56 (L): N 122.426 122.426 121.165 1.261
RESID 56 (L): HA 4.356 4.356 4.410 -0.054
RESID 56 (L): C 172.534 172.534 176.537 -4.003
RESID 56 (L): CA 56.255 56.255 53.814 2.441
RESID 56 (L): CB 41.654 41.654 42.997 -1.343
RESID 56 (L): H 8.768 8.768 8.258 0.510
RESID 57 (K): N 118.264 118.264 122.826 -4.562
RESID 57 (K): HA 4.288 4.288 4.130 0.158
RESID 57 (K): C 173.648 173.648 177.478 -3.830
RESID 57 (K): CA 56.264 56.264 57.685 -1.421
RESID 57 (K): CB 34.062 34.062 32.722 1.340
RESID 57 (K): H 8.012 8.012 8.754 -0.742
RESID 58 (G): N 108.514 108.514 106.207 2.307
RESID 58 (G): C 177.876 177.876 172.994 4.882
RESID 58 (G): CA 46.364 46.364 45.181 1.183
RESID 58 (G): H 8.334 8.334 8.346 -0.012
RESID 59 (E): N 116.119 116.119 119.313 -3.194
RESID 59 (E): HA 5.521 5.521 5.074 0.447
RESID 59 (E): C 173.860 173.860 173.763 0.097
RESID 59 (E): CA 53.025 53.025 55.643 -2.618
RESID 59 (E): CB 34.304 34.304 33.597 0.707
RESID 59 (E): H 7.202 7.202 7.681 -0.479
RESID 60 (A): N 123.607 123.607 126.468 -2.861
RESID 60 (A): HA 5.607 5.607 5.046 0.561
RESID 60 (A): C 173.923 173.923 175.115 -1.192
RESID 60 (A): CA 50.943 50.943 51.608 -0.665
RESID 60 (A): CB 24.059 24.059 22.934 1.125
RESID 60 (A): H 8.930 8.930 9.272 -0.342
RESID 61 (T): N 108.384 108.384 114.012 -5.628
RESID 61 (T): HA 5.743 5.743 4.471 1.272
RESID 61 (T): C 176.172 176.172 173.899 2.273
RESID 61 (T): CA 59.625 59.625 60.445 -0.820
RESID 61 (T): CB 71.224 71.224 69.867 1.357
RESID 61 (T): H 8.452 8.452 8.717 -0.265
RESID 62 (V): N 120.200 120.200 122.928 -2.728
RESID 62 (V): HA 4.244 4.244 4.436 -0.192
RESID 62 (V): C 175.994 175.994 175.044 0.950
RESID 62 (V): CA 61.426 61.426 61.110 0.316
RESID 62 (V): CB 34.685 34.685 34.844 -0.159
RESID 62 (V): H 8.071 8.071 8.752 -0.681
RESID 63 (S): N 121.689 121.689 121.636 0.053
RESID 63 (S): HA 5.261 5.261 4.783 0.478
RESID 63 (S): C 177.943 177.943 173.596 4.347
RESID 63 (S): CA 57.662 57.662 57.056 0.606
RESID 63 (S): CB 64.427 64.427 64.191 0.236
RESID 63 (S): H 7.695 7.695 8.345 -0.650
RESID 64 (F): N 122.640 122.640 121.046 1.594
RESID 64 (F): HA 4.854 4.854 5.033 -0.179
RESID 64 (F): C 174.605 174.605 175.479 -0.874
RESID 64 (F): CA 58.204 58.204 57.986 0.218
RESID 64 (F): CB 41.976 41.976 43.084 -1.108
RESID 64 (F): H 9.025 9.025 9.026 -0.001
RESID 65 (D): N 119.943 119.943 123.382 -3.439
RESID 65 (D): HA 4.435 4.435 4.537 -0.102
RESID 65 (D): C 174.396 174.396 175.927 -1.531
RESID 65 (D): CA 57.442 57.442 56.644 0.798
RESID 65 (D): CB 42.034 42.034 41.868 0.166
RESID 65 (D): H 8.512 8.512 9.031 -0.519
RESID 66 (D): N 116.125 116.125 118.422 -2.297
RESID 66 (D): HA 5.399 5.399 5.165 0.234
RESID 66 (D): C 175.936 175.936 174.641 1.295
RESID 66 (D): CA 50.793 50.793 51.379 -0.586
RESID 66 (D): CB 42.919 42.919 42.142 0.777
RESID 66 (D): H 8.323 8.323 7.781 0.542
RESID 67 (P): HA 4.450 4.450 4.477 -0.027
RESID 67 (P): CA 66.924 66.924 66.669 0.255
RESID 67 (P): CB 29.830 29.830 30.485 -0.655
RESID 68 (P): HA 4.419 4.419 4.315 0.104
RESID 68 (P): C 171.345 171.345 179.083 -7.738
RESID 68 (P): CA 66.235 66.235 65.887 0.348
RESID 68 (P): CB 30.997 30.997 30.977 0.020
RESID 69 (S): N 114.544 114.544 114.108 0.436
RESID 69 (S): HA 4.036 4.036 3.941 0.095
RESID 69 (S): C 176.535 176.535 175.757 0.778
RESID 69 (S): CA 61.837 61.837 61.263 0.574
RESID 69 (S): CB 62.773 62.773 62.564 0.209
RESID 69 (S): H 8.004 8.004 7.934 0.070
RESID 70 (A): N 122.649 122.649 123.431 -0.782
RESID 70 (A): HA 3.593 3.593 3.040 0.553
RESID 70 (A): C 172.686 172.686 178.969 -6.283
RESID 70 (A): CA 55.036 55.036 54.996 0.040
RESID 70 (A): CB 17.864 17.864 18.108 -0.244
RESID 70 (A): H 7.383 7.383 7.343 0.040
RESID 71 (K): N 116.308 116.308 119.892 -3.584
RESID 71 (K): HA 3.775 3.775 3.462 0.313
RESID 71 (K): C 172.333 172.333 178.189 -5.856
RESID 71 (K): CA 59.002 59.002 57.942 1.060
RESID 71 (K): CB 32.442 32.442 31.604 0.838
RESID 71 (K): H 7.159 7.159 7.365 -0.206
RESID 72 (A): N 119.806 119.806 120.702 -0.896
RESID 72 (A): HA 4.166 4.166 3.918 0.248
RESID 72 (A): C 170.530 170.530 179.616 -9.086
RESID 72 (A): CA 54.715 54.715 54.769 -0.054
RESID 72 (A): CB 17.820 17.820 17.752 0.068
RESID 72 (A): H 7.924 7.924 7.686 0.238
RESID 73 (A): N 120.524 120.524 120.914 -0.390
RESID 73 (A): HA 4.279 4.279 3.947 0.332
RESID 73 (A): C 171.039 171.039 179.323 -8.284
RESID 73 (A): CA 55.379 55.379 54.725 0.654
RESID 73 (A): CB 19.131 19.131 18.225 0.906
RESID 73 (A): H 8.104 8.104 7.272 0.832
RESID 74 (I): N 119.875 119.875 117.927 1.948
RESID 74 (I): HA 3.414 3.414 3.685 -0.271
RESID 74 (I): C 172.435 172.435 177.630 -5.195
RESID 74 (I): CA 65.844 65.844 64.998 0.846
RESID 74 (I): CB 38.743 38.743 37.635 1.108
RESID 74 (I): H 7.574 7.574 7.542 0.032
RESID 75 (D): N 117.867 117.867 118.136 -0.269
RESID 75 (D): HA 4.311 4.311 4.378 -0.067
RESID 75 (D): C 172.054 172.054 176.715 -4.661
RESID 75 (D): CA 57.161 57.161 56.680 0.481
RESID 75 (D): CB 40.531 40.531 41.170 -0.639
RESID 75 (D): H 7.937 7.937 7.902 0.035
RESID 76 (W): N 117.313 117.313 120.386 -3.073
RESID 76 (W): HA 4.356 4.356 4.324 0.032
RESID 76 (W): C 173.272 173.272 177.087 -3.815
RESID 76 (W): CA 59.462 59.462 58.177 1.285
RESID 76 (W): CB 30.777 30.777 29.251 1.526
RESID 76 (W): H 8.475 8.475 7.404 1.071
RESID 77 (F): N 112.019 112.019 117.552 -5.533
RESID 77 (F): HA 4.648 4.648 4.046 0.602
RESID 77 (F): C 173.747 173.747 176.053 -2.306
RESID 77 (F): CA 59.921 59.921 60.649 -0.728
RESID 77 (F): CB 40.730 40.730 38.123 2.607
RESID 77 (F): H 8.488 8.488 6.824 1.664
RESID 78 (D): N 118.408 118.408 119.419 -1.011
RESID 78 (D): HA 4.464 4.464 4.513 -0.049
RESID 78 (D): C 172.542 172.542 176.641 -4.099
RESID 78 (D): CA 58.690 58.690 54.910 3.780
RESID 78 (D): CB 41.886 41.886 40.340 1.546
RESID 78 (D): H 7.978 7.978 8.417 -0.439
RESID 79 (G): N 115.548 115.548 102.820 12.728
RESID 79 (G): C 175.680 175.680 173.442 2.238
RESID 79 (G): CA 46.072 46.072 44.982 1.090
RESID 79 (G): H 8.615 8.615 8.494 0.121
RESID 80 (K): N 120.271 120.271 119.737 0.534
RESID 80 (K): HA 4.462 4.462 4.543 -0.081
RESID 80 (K): C 175.853 175.853 175.020 0.833
RESID 80 (K): CA 55.150 55.150 54.718 0.432
RESID 80 (K): CB 32.426 32.426 34.396 -1.970
RESID 80 (K): H 8.013 8.013 7.963 0.050
RESID 81 (E): N 115.765 115.765 119.113 -3.348
RESID 81 (E): HA 4.698 4.698 5.287 -0.589
RESID 81 (E): C 173.263 173.263 175.847 -2.584
RESID 81 (E): CA 55.924 55.924 55.564 0.360
RESID 81 (E): CB 32.042 32.042 31.426 0.616
RESID 81 (E): H 8.201 8.201 8.566 -0.365
RESID 82 (F): N 127.080 127.080 126.232 0.848
RESID 82 (F): HA 4.496 4.496 4.607 -0.111
RESID 82 (F): C 175.349 175.349 175.401 -0.052
RESID 82 (F): CA 56.716 56.716 54.954 1.762
RESID 82 (F): CB 41.994 41.994 39.727 2.268
RESID 82 (F): H 9.162 9.162 9.224 -0.062
RESID 83 (S): N 125.136 125.136 122.033 3.103
RESID 83 (S): HA 3.803 3.803 4.187 -0.384
RESID 83 (S): C 175.543 175.543 174.833 0.710
RESID 83 (S): CA 58.371 58.371 58.932 -0.562
RESID 83 (S): CB 62.519 62.519 62.791 -0.272
RESID 83 (S): H 9.193 9.193 9.192 0.001
RESID 84 (G): N 103.581 103.581 104.734 -1.153
RESID 84 (G): C 177.188 177.188 173.864 3.324
RESID 84 (G): CA 45.052 45.052 44.784 0.268
RESID 84 (G): H 8.446 8.446 8.284 0.162
RESID 85 (N): N 119.051 119.051 119.645 -0.594
RESID 85 (N): HA 5.334 5.334 5.243 0.091
RESID 85 (N): C 178.020 178.020 172.510 5.510
RESID 85 (N): CA 50.471 50.471 50.813 -0.342
RESID 85 (N): CB 41.117 41.117 39.288 1.829
RESID 85 (N): H 7.762 7.762 7.793 -0.031
RESID 86 (P): HA 4.667 4.667 5.509 -0.842
RESID 86 (P): C 173.474 173.474 176.218 -2.744
RESID 86 (P): CA 62.710 62.710 62.338 0.372
RESID 86 (P): CB 31.870 31.870 32.784 -0.914
RESID 87 (I): N 117.270 117.270 115.251 2.019
RESID 87 (I): HA 5.146 5.146 5.372 -0.226
RESID 87 (I): C 174.495 174.495 174.233 0.262
RESID 87 (I): CA 59.491 59.491 58.610 0.881
RESID 87 (I): CB 41.671 41.671 43.106 -1.435
RESID 87 (I): H 8.469 8.469 9.025 -0.556
RESID 88 (K): N 122.271 122.271 120.009 2.262
RESID 88 (K): HA 5.192 5.192 4.765 0.427
RESID 88 (K): C 174.393 174.393 174.886 -0.493
RESID 88 (K): CA 54.138 54.138 55.178 -1.040
RESID 88 (K): CB 35.049 35.049 33.895 1.154
RESID 88 (K): H 8.353 8.353 8.259 0.094
RESID 89 (V): N 125.661 125.661 125.593 0.068
RESID 89 (V): HA 4.963 4.963 4.850 0.113
RESID 89 (V): C 177.160 177.160 176.150 1.010
RESID 89 (V): CA 61.361 61.361 62.276 -0.915
RESID 89 (V): CB 34.770 34.770 32.908 1.862
RESID 89 (V): H 9.414 9.414 8.572 0.842
RESID 90 (S): N 119.538 119.538 120.092 -0.554
RESID 90 (S): HA 4.710 4.710 4.784 -0.074
RESID 90 (S): C 176.533 176.533 174.244 2.289
RESID 90 (S): CA 56.936 56.936 56.419 0.517
RESID 90 (S): CB 66.470 66.470 65.597 0.873
RESID 90 (S): H 8.945 8.945 8.233 0.712
RESID 91 (F): N 120.115 120.115 123.148 -3.033
RESID 91 (F): HA 4.673 4.673 4.621 0.052
RESID 91 (F): C 173.349 173.349 174.625 -1.276
RESID 91 (F): CA 61.155 61.155 55.836 5.319
RESID 91 (F): CB 39.503 39.503 38.628 0.875
RESID 91 (F): H 8.919 8.919 8.372 0.547
RESID 92 (A): N 124.386 124.386 121.863 2.523
RESID 92 (A): HA 4.356 4.356 3.930 0.426
RESID 92 (A): C 172.984 172.984 176.179 -3.195
RESID 92 (A): CA 52.098 52.098 52.383 -0.285
RESID 92 (A): CB 19.406 19.406 18.349 1.058
RESID 92 (A): H 8.563 8.563 7.843 0.720
RESID 93 (T): N 116.073 116.073 113.964 2.109
RESID 93 (T): HA 4.208 4.208 4.142 0.066
RESID 93 (T): C 176.032 176.032 176.073 -0.041
RESID 93 (T): CA 62.255 62.255 61.007 1.248
RESID 93 (T): CB 69.708 69.708 69.702 0.006
RESID 93 (T): H 8.312 8.312 6.896 1.416
RESID 94 (R): N 124.359 124.359 125.669 -1.310
RESID 94 (R): HA 4.337 4.337 4.129 0.208
RESID 94 (R): C 174.426 174.426 176.354 -1.928
RESID 94 (R): CA 56.055 56.055 57.686 -1.631
RESID 94 (R): CB 30.911 30.911 29.974 0.937
RESID 94 (R): H 8.493 8.493 8.435 0.058
RESID 95 (R): N 122.515 122.515 118.126 4.389
RESID 95 (R): HA 4.228 4.228 4.100 0.128
RESID 95 (R): C 174.306 174.306 174.785 -0.479
RESID 95 (R): CA 56.142 56.142 56.589 -0.447
RESID 95 (R): CB 30.966 30.966 29.602 1.364
RESID 95 (R): H 8.343 8.343 7.952 0.391
RESID 96 (A): N 125.127 125.127 123.031 2.096
RESID 96 (A): HA 4.209 4.209 4.449 -0.240
RESID 96 (A): C 173.226 173.226 175.665 -2.439
RESID 96 (A): CA 52.770 52.770 51.926 0.844
RESID 96 (A): CB 19.193 19.193 19.596 -0.403
RESID 96 (A): H 8.402 8.402 8.394 0.008
RESID 97 (D): N 118.483 118.483 119.762 -1.279
RESID 97 (D): HA 4.498 4.498 4.925 -0.427
RESID 97 (D): C 174.302 174.302 175.417 -1.115
RESID 97 (D): CA 54.091 54.091 54.518 -0.427
RESID 97 (D): CB 40.907 40.907 41.449 -0.542
RESID 97 (D): H 8.206 8.206 8.236 -0.030
RESID 98 (F): N 120.321 120.321 121.813 -1.492
RESID 98 (F): HA 4.490 4.490 4.662 -0.172
RESID 98 (F): C 174.878 174.878 174.908 -0.030
RESID 98 (F): CA 58.160 58.160 58.631 -0.471
RESID 98 (F): CB 39.303 39.303 38.896 0.407
RESID 98 (F): H 7.990 7.990 8.007 -0.017
RESID 99 (N): N 120.016 120.016 120.747 -0.731
RESID 99 (N): HA 4.609 4.609 4.201 0.408
RESID 99 (N): C 175.348 175.348 175.180 0.168
RESID 99 (N): CA 53.313 53.313 54.500 -1.187
RESID 99 (N): CB 38.727 38.727 38.169 0.558
RESID 99 (N): H 8.336 8.336 8.584 -0.248
RESID 100 (R): N 121.374 121.374 119.987 1.387
RESID 100 (R): HA 4.273 4.273 4.070 0.203
RESID 100 (R): C 173.627 173.627 175.225 -1.598
RESID 100 (R): CA 56.492 56.492 56.835 -0.343
RESID 100 (R): CB 30.519 30.519 30.420 0.099
RESID 100 (R): H 8.181 8.181 8.013 0.168
RESID 101 (G): N 109.586 109.586 111.703 -2.117
RESID 101 (G): C 175.739 175.739 173.394 2.345
RESID 101 (G): CA 45.380 45.380 44.843 0.537
RESID 101 (G): H 8.413 8.413 8.399 0.014
RESID 102 (G): N 108.692 108.692 108.132 0.560
RESID 102 (G): C 176.286 176.286 174.345 1.941
RESID 102 (G): CA 45.338 45.338 44.435 0.903
RESID 102 (G): H 8.281 8.281 8.074 0.207
RESID 103 (G): N 108.844 108.844 112.729 -3.885
RESID 103 (G): C 175.798 175.798 173.429 2.369
RESID 103 (G): CA 45.346 45.346 44.493 0.853
RESID 103 (G): H 8.364 8.364 8.413 -0.049
RESID 104 (N): N 118.527 118.527 118.913 -0.386
RESID 104 (N): HA 4.718 4.718 4.920 -0.202
RESID 104 (N): C 174.547 174.547 176.911 -2.364
RESID 104 (N): CA 53.209 53.209 52.381 0.828
RESID 104 (N): CB 38.879 38.879 39.485 -0.606
RESID 104 (N): H 8.438 8.438 8.623 -0.185
RESID 105 (G): N 109.166 109.166 107.412 1.754
RESID 105 (G): C 176.074 176.074 174.688 1.386
RESID 105 (G): CA 45.602 45.602 46.034 -0.432
RESID 105 (G): H 8.477 8.477 8.455 0.022
RESID 106 (R): N 120.341 120.341 121.037 -0.696
RESID 106 (R): HA 4.351 4.351 4.567 -0.216
RESID 106 (R): C 173.491 173.491 175.354 -1.863
RESID 106 (R): CA 56.227 56.227 55.474 0.753
RESID 106 (R): CB 30.629 30.629 32.508 -1.879
RESID 106 (R): H 8.244 8.244 7.695 0.549
RESID 107 (G): N 109.856 109.856 109.169 0.687
RESID 107 (G): C 175.834 175.834 173.859 1.975
RESID 107 (G): CA 45.441 45.441 44.847 0.594
RESID 107 (G): H 8.522 8.522 8.600 -0.078
N HA C CA CB H
RESID 3 (D): 4.530 0.027 -0.551 -0.482 -0.103 0.061
RESID 4 (N): -0.425 0.167 -1.176 -0.150 0.159 0.230
RESID 5 (S): -3.648 -0.394 1.937 0.467 -0.810 0.012
RESID 6 (D): -3.017 -0.026 -0.688 -1.605 -0.677 -0.167
RESID 7 (N): 2.978 -0.042 1.385 -1.355 -0.242 0.013
RESID 8 (N): 6.345 0.316 1.812 -1.135 0.065 -0.521
RESID 9 (T): 5.233 0.376 2.826 -0.148 0.466 0.657
RESID 10 (I): -0.779 0.221 2.494 0.129 -0.688 -0.304
RESID 11 (F): 3.586 0.525 2.140 -1.176 1.359 1.275
RESID 12 (V): 2.292 0.407 2.030 -1.887 2.121 0.185
RESID 13 (Q): -3.872 0.145 -0.342 0.152 3.352 0.588
RESID 14 (G): -2.668 ----- 1.845 0.169 ----- -0.916
RESID 15 (L): -3.142 -0.479 -3.376 0.158 1.500 0.325
RESID 16 (G): -0.973 ----- 4.577 -1.055 ----- 0.410
RESID 17 (E): -6.337 -0.397 -1.386 1.409 0.413 -0.133
RESID 18 (N): 0.885 0.376 1.163 -0.654 -0.205 0.693
RESID 19 (V): -3.736 0.772 3.429 -1.253 1.784 -0.862
RESID 20 (T): -3.672 0.248 0.230 -0.649 0.965 -0.174
RESID 21 (I): -1.058 -0.092 -4.597 -0.206 0.131 0.223
RESID 22 (E): -1.769 -0.086 -6.920 0.784 -0.136 0.133
RESID 23 (S): -0.238 -0.125 -4.076 0.182 0.155 0.257
RESID 24 (V): 2.489 -0.241 -4.799 2.252 0.743 -0.479
RESID 25 (A): 1.326 -0.156 -8.011 0.591 -0.824 0.163
RESID 26 (D): -3.071 -0.139 -5.114 0.862 0.125 0.293
RESID 27 (Y): 1.044 -0.379 -2.766 2.524 0.737 -0.265
RESID 28 (F): -6.520 0.047 -1.858 6.799 2.061 -0.334
RESID 29 (K): 1.948 -0.096 -3.137 2.494 -0.996 0.470
RESID 30 (Q): -2.373 -0.141 -3.066 -0.492 0.801 -0.750
RESID 31 (I): -2.257 0.150 0.253 -3.717 1.587 -0.701
RESID 32 (G): 3.018 ----- 7.910 0.183 ----- -0.343
RESID 33 (I): -2.693 -0.400 -2.054 0.999 -1.056 -0.276
RESID 34 (I): 5.670 -0.438 -1.253 1.920 -0.920 0.164
RESID 35 (K): 2.177 -0.213 -1.510 0.365 3.066 -0.031
RESID 36 (T): -3.419 0.247 1.877 -2.404 1.404 0.416
RESID 37 (N): 1.649 -0.082 -1.613 -0.037 -1.293 0.006
RESID 38 (K): 6.666 -0.445 -4.001 0.662 -0.259 0.217
RESID 39 (K): -0.940 -0.087 -5.181 0.246 -0.124 0.259
RESID 40 (T): -3.355 -0.065 -1.546 -0.820 1.244 -0.235
RESID 41 (G): -0.147 ----- 3.190 0.280 ----- 0.305
RESID 42 (Q): -0.616 -0.158 3.610 0.851 -0.600 0.021
RESID 43 (P): ----- 0.385 -3.706 -1.379 0.643 -----
RESID 44 (M): 2.348 -0.203 1.891 0.167 -4.071 0.692
RESID 45 (I): 3.513 0.306 2.163 -1.020 -0.455 -0.747
RESID 46 (N): -0.179 -0.267 3.213 -0.877 -0.230 -0.057
RESID 47 (L): 3.562 -0.425 -1.614 -0.481 -2.476 0.303
RESID 48 (Y): 0.647 -0.025 -1.057 0.662 -1.417 -1.102
RESID 49 (T): 1.264 0.289 2.621 0.421 0.628 0.839
RESID 50 (D): 0.853 0.098 -3.112 -1.692 1.180 0.314
RESID 51 (R): 2.628 -0.224 -3.070 0.828 0.577 0.398
RESID 52 (E): -2.524 -0.042 -5.145 0.594 0.583 0.245
RESID 53 (T): -4.474 0.051 -1.640 -0.140 1.482 0.081
RESID 54 (G): 2.186 ----- 2.046 0.816 ----- 0.578
RESID 55 (K): -1.157 0.191 -2.013 -0.738 0.866 0.018
RESID 56 (L): 1.261 -0.054 -4.003 2.441 -1.343 0.510
RESID 57 (K): -4.562 0.158 -3.830 -1.421 1.340 -0.742
RESID 58 (G): 2.307 ----- 4.882 1.183 ----- -0.012
RESID 59 (E): -3.194 0.447 0.097 -2.618 0.707 -0.479
RESID 60 (A): -2.861 0.561 -1.192 -0.665 1.125 -0.342
RESID 61 (T): -5.628 1.272 2.273 -0.820 1.357 -0.265
RESID 62 (V): -2.728 -0.192 0.950 0.316 -0.159 -0.681
RESID 63 (S): 0.053 0.478 4.347 0.606 0.236 -0.650
RESID 64 (F): 1.594 -0.179 -0.874 0.218 -1.108 -0.001
RESID 65 (D): -3.439 -0.102 -1.531 0.798 0.166 -0.519
RESID 66 (D): -2.297 0.234 1.295 -0.586 0.777 0.542
RESID 67 (P): ----- -0.027 ----- 0.255 -0.655 -----
RESID 68 (P): ----- 0.104 -7.738 0.348 0.020 -----
RESID 69 (S): 0.436 0.095 0.778 0.574 0.209 0.070
RESID 70 (A): -0.782 0.553 -6.283 0.040 -0.244 0.040
RESID 71 (K): -3.584 0.313 -5.856 1.060 0.838 -0.206
RESID 72 (A): -0.896 0.248 -9.086 -0.054 0.068 0.238
RESID 73 (A): -0.390 0.332 -8.284 0.654 0.906 0.832
RESID 74 (I): 1.948 -0.271 -5.195 0.846 1.108 0.032
RESID 75 (D): -0.269 -0.067 -4.661 0.481 -0.639 0.035
RESID 76 (W): -3.073 0.032 -3.815 1.285 1.526 1.071
RESID 77 (F): -5.533 0.602 -2.306 -0.728 2.607 1.664
RESID 78 (D): -1.011 -0.049 -4.099 3.780 1.546 -0.439
RESID 79 (G): 12.728 ----- 2.238 1.090 ----- 0.121
RESID 80 (K): 0.534 -0.081 0.833 0.432 -1.970 0.050
RESID 81 (E): -3.348 -0.589 -2.584 0.360 0.616 -0.365
RESID 82 (F): 0.848 -0.111 -0.052 1.762 2.268 -0.062
RESID 83 (S): 3.103 -0.384 0.710 -0.562 -0.272 0.001
RESID 84 (G): -1.153 ----- 3.324 0.268 ----- 0.162
RESID 85 (N): -0.594 0.091 5.510 -0.342 1.829 -0.031
RESID 86 (P): ----- -0.842 -2.744 0.372 -0.914 -----
RESID 87 (I): 2.019 -0.226 0.262 0.881 -1.435 -0.556
RESID 88 (K): 2.262 0.427 -0.493 -1.040 1.154 0.094
RESID 89 (V): 0.068 0.113 1.010 -0.915 1.862 0.842
RESID 90 (S): -0.554 -0.074 2.289 0.517 0.873 0.712
RESID 91 (F): -3.033 0.052 -1.276 5.319 0.875 0.547
RESID 92 (A): 2.523 0.426 -3.195 -0.285 1.058 0.720
RESID 93 (T): 2.109 0.066 -0.041 1.248 0.006 1.416
RESID 94 (R): -1.310 0.208 -1.928 -1.631 0.937 0.058
RESID 95 (R): 4.389 0.128 -0.479 -0.447 1.364 0.391
RESID 96 (A): 2.096 -0.240 -2.439 0.844 -0.403 0.008
RESID 97 (D): -1.279 -0.427 -1.115 -0.427 -0.542 -0.030
RESID 98 (F): -1.492 -0.172 -0.030 -0.471 0.407 -0.017
RESID 99 (N): -0.731 0.408 0.168 -1.187 0.558 -0.248
RESID 100 (R): 1.387 0.203 -1.598 -0.343 0.099 0.168
RESID 101 (G): -2.117 ----- 2.345 0.537 ----- 0.014
RESID 102 (G): 0.560 ----- 1.941 0.903 ----- 0.207
RESID 103 (G): -3.885 ----- 2.369 0.853 ----- -0.049
RESID 104 (N): -0.386 -0.202 -2.364 0.828 -0.606 -0.185
RESID 105 (G): 1.754 ----- 1.386 -0.432 ----- 0.022
RESID 106 (R): -0.696 -0.216 -1.863 0.753 -1.879 0.549
RESID 107 (G): 0.687 ----- 1.975 0.594 ----- -0.078
DATA CS_STAT_INFO N RMS: 3.060 ppm Count: 102 Average Difference: 0.143 +/- 3.072 ppm
DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 114 Average Difference: -0.046 +/- 0.323 ppm
DATA CS_STAT_INFO C RMS: 3.294 ppm Count: 105 Average Difference: 0.814 +/- 3.207 ppm
DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 106 Average Difference: -0.186 +/- 1.383 ppm
DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 93 Average Difference: -0.323 +/- 1.193 ppm
DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 102 Average Difference: -0.076 +/- 0.485 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 120.260 1.432
RESID 2 (Q): HA 4.266 4.266 4.571 -0.305
RESID 2 (Q): C 175.248 175.248 174.474 0.774
RESID 2 (Q): CA 55.996 55.996 54.757 1.239
RESID 2 (Q): CB 29.639 29.639 30.947 -1.308
RESID 2 (Q): H 8.621 8.621 8.111 0.510
RESID 3 (D): N 121.801 121.801 122.304 -0.503
RESID 3 (D): HA 4.568 4.568 4.696 -0.128
RESID 3 (D): C 174.336 174.336 175.220 -0.884
RESID 3 (D): CA 54.062 54.062 54.614 -0.552
RESID 3 (D): CB 41.071 41.071 40.527 0.544
RESID 3 (D): H 8.436 8.436 8.279 0.157
RESID 4 (N): N 120.292 120.292 122.985 -2.693
RESID 4 (N): HA 4.637 4.637 4.788 -0.151
RESID 4 (N): C 174.415 174.415 174.892 -0.477
RESID 4 (N): CA 53.861 53.861 53.152 0.709
RESID 4 (N): CB 38.534 38.534 38.875 -0.341
RESID 4 (N): H 8.528 8.528 8.459 0.069
RESID 5 (S): N 117.091 117.091 115.730 1.361
RESID 5 (S): HA 4.163 4.163 4.596 -0.433
RESID 5 (S): C 176.370 176.370 174.612 1.758
RESID 5 (S): CA 60.846 60.846 57.200 3.646
RESID 5 (S): CB 63.136 63.136 63.105 0.032
RESID 5 (S): H 8.470 8.470 8.189 0.281
RESID 6 (D): N 119.436 119.436 119.461 -0.025
RESID 6 (D): HA 4.695 4.695 4.517 0.178
RESID 6 (D): C 175.048 175.048 175.733 -0.685
RESID 6 (D): CA 53.094 53.094 56.279 -3.185
RESID 6 (D): CB 40.935 40.935 40.946 -0.011
RESID 6 (D): H 8.218 8.218 8.541 -0.323
RESID 7 (N): N 119.696 119.696 117.592 2.104
RESID 7 (N): HA 4.628 4.628 4.573 0.055
RESID 7 (N): C 176.539 176.539 174.989 1.550
RESID 7 (N): CA 53.158 53.158 54.400 -1.242
RESID 7 (N): CB 38.859 38.859 38.579 0.280
RESID 7 (N): H 7.734 7.734 8.273 -0.539
RESID 8 (N): N 119.436 119.436 117.286 2.150
RESID 8 (N): HA 4.868 4.868 4.897 -0.029
RESID 8 (N): C 175.327 175.327 174.546 0.781
RESID 8 (N): CA 53.204 53.204 54.022 -0.818
RESID 8 (N): CB 38.495 38.495 39.417 -0.922
RESID 8 (N): H 8.350 8.350 8.868 -0.518
RESID 9 (T): N 118.650 118.650 120.269 -1.619
RESID 9 (T): HA 5.557 5.557 5.011 0.546
RESID 9 (T): C 177.117 177.117 175.039 2.078
RESID 9 (T): CA 62.314 62.314 63.604 -1.290
RESID 9 (T): CB 71.225 71.225 69.629 1.596
RESID 9 (T): H 8.428 8.428 7.612 0.816
RESID 10 (I): N 118.556 118.556 120.961 -2.405
RESID 10 (I): HA 5.165 5.165 5.118 0.047
RESID 10 (I): C 176.837 176.837 174.948 1.889
RESID 10 (I): CA 59.298 59.298 59.271 0.027
RESID 10 (I): CB 39.880 39.880 40.155 -0.275
RESID 10 (I): H 8.770 8.770 8.695 0.075
RESID 11 (F): N 123.798 123.798 119.963 3.835
RESID 11 (F): HA 5.420 5.420 4.764 0.656
RESID 11 (F): C 177.066 177.066 174.721 2.345
RESID 11 (F): CA 55.362 55.362 56.346 -0.984
RESID 11 (F): CB 41.868 41.868 41.333 0.535
RESID 11 (F): H 9.548 9.548 8.302 1.246
RESID 12 (V): N 127.993 127.993 125.261 2.732
RESID 12 (V): HA 4.958 4.958 4.566 0.392
RESID 12 (V): C 176.965 176.965 175.021 1.944
RESID 12 (V): CA 59.835 59.835 60.151 -0.316
RESID 12 (V): CB 34.800 34.800 31.454 3.346
RESID 12 (V): H 8.940 8.940 9.056 -0.116
RESID 13 (Q): N 122.289 122.289 126.678 -4.389
RESID 13 (Q): HA 4.779 4.779 4.607 0.172
RESID 13 (Q): C 175.631 175.631 175.669 -0.038
RESID 13 (Q): CA 54.110 54.110 54.206 -0.096
RESID 13 (Q): CB 34.132 34.132 31.079 3.053
RESID 13 (Q): H 8.747 8.747 8.223 0.524
RESID 14 (G): N 109.212 109.212 112.730 -3.518
RESID 14 (G): C 175.436 175.436 172.727 2.709
RESID 14 (G): CA 45.430 45.430 45.466 -0.036
RESID 14 (G): H 8.236 8.236 8.369 -0.133
RESID 15 (L): N 117.824 117.824 119.481 -1.657
RESID 15 (L): HA 3.706 3.706 4.737 -1.031
RESID 15 (L): C 174.111 174.111 177.348 -3.237
RESID 15 (L): CA 55.718 55.718 54.600 1.118
RESID 15 (L): CB 42.433 42.433 42.289 0.143
RESID 15 (L): H 8.442 8.442 7.457 0.985
RESID 16 (G): N 105.063 105.063 106.682 -1.619
RESID 16 (G): C 177.771 177.771 173.513 4.258
RESID 16 (G): CA 44.094 44.094 45.504 -1.410
RESID 16 (G): H 8.006 8.006 8.044 -0.038
RESID 17 (E): N 113.781 113.781 120.846 -7.065
RESID 17 (E): HA 4.119 4.119 4.535 -0.416
RESID 17 (E): C 173.937 173.937 175.302 -1.365
RESID 17 (E): CA 57.281 57.281 55.947 1.333
RESID 17 (E): CB 30.436 30.436 29.018 1.418
RESID 17 (E): H 8.134 8.134 8.339 -0.205
RESID 18 (N): N 116.660 116.660 115.989 0.671
RESID 18 (N): HA 4.941 4.941 4.619 0.322
RESID 18 (N): C 175.900 175.900 173.585 2.315
RESID 18 (N): CA 52.478 52.478 52.502 -0.024
RESID 18 (N): CB 38.485 38.485 39.255 -0.770
RESID 18 (N): H 8.407 8.407 7.815 0.592
RESID 19 (V): N 118.323 118.323 121.209 -2.886
RESID 19 (V): HA 4.152 4.152 3.888 0.264
RESID 19 (V): C 177.655 177.655 175.659 1.996
RESID 19 (V): CA 61.877 61.877 61.933 -0.056
RESID 19 (V): CB 32.513 32.513 29.292 3.221
RESID 19 (V): H 6.855 6.855 7.826 -0.971
RESID 20 (T): N 111.636 111.636 118.105 -6.469
RESID 20 (T): HA 4.719 4.719 4.659 0.060
RESID 20 (T): C 175.266 175.266 175.080 0.186
RESID 20 (T): CA 58.698 58.698 59.703 -1.004
RESID 20 (T): CB 72.948 72.948 72.169 0.779
RESID 20 (T): H 7.328 7.328 7.626 -0.298
RESID 21 (I): N 122.147 122.147 122.733 -0.586
RESID 21 (I): HA 3.518 3.518 3.762 -0.244
RESID 21 (I): C 173.198 173.198 177.521 -4.323
RESID 21 (I): CA 65.772 65.772 64.400 1.373
RESID 21 (I): CB 37.583 37.583 36.694 0.889
RESID 21 (I): H 9.074 9.074 8.795 0.279
RESID 22 (E): N 118.154 118.154 119.733 -1.579
RESID 22 (E): HA 3.986 3.986 4.071 -0.085
RESID 22 (E): C 171.799 171.799 178.675 -6.876
RESID 22 (E): CA 60.613 60.613 59.490 1.123
RESID 22 (E): CB 28.791 28.791 28.089 0.702
RESID 22 (E): H 8.814 8.814 8.662 0.152
RESID 23 (S): N 115.921 115.921 115.723 0.198
RESID 23 (S): HA 4.384 4.384 4.374 0.010
RESID 23 (S): C 172.447 172.447 176.994 -4.547
RESID 23 (S): CA 61.239 61.239 61.220 0.019
RESID 23 (S): CB 62.838 62.838 63.119 -0.281
RESID 23 (S): H 8.236 8.236 8.136 0.100
RESID 24 (V): N 124.867 124.867 122.094 2.773
RESID 24 (V): HA 3.748 3.748 4.294 -0.546
RESID 24 (V): C 173.016 173.016 177.843 -4.827
RESID 24 (V): CA 67.254 67.254 65.760 1.494
RESID 24 (V): CB 31.533 31.533 31.206 0.327
RESID 24 (V): H 7.973 7.973 8.498 -0.525
RESID 25 (A): N 123.198 123.198 122.128 1.070
RESID 25 (A): HA 3.899 3.899 3.990 -0.091
RESID 25 (A): C 171.061 171.061 179.043 -7.982
RESID 25 (A): CA 55.695 55.695 55.278 0.417
RESID 25 (A): CB 17.738 17.738 18.300 -0.562
RESID 25 (A): H 8.695 8.695 8.604 0.091
RESID 26 (D): N 115.503 115.503 118.323 -2.820
RESID 26 (D): HA 4.323 4.323 4.532 -0.209
RESID 26 (D): C 173.108 173.108 177.594 -4.486
RESID 26 (D): CA 57.323 57.323 56.786 0.537
RESID 26 (D): CB 41.052 41.052 41.236 -0.184
RESID 26 (D): H 8.312 8.312 7.881 0.431
RESID 27 (Y): N 119.224 119.224 117.580 1.644
RESID 27 (Y): HA 4.200 4.200 4.518 -0.318
RESID 27 (Y): C 172.908 172.908 176.171 -3.263
RESID 27 (Y): CA 61.016 61.016 59.083 1.933
RESID 27 (Y): CB 39.932 39.932 39.386 0.546
RESID 27 (Y): H 7.533 7.533 7.740 -0.207
RESID 28 (F): N 112.595 112.595 119.357 -6.762
RESID 28 (F): HA 4.330 4.330 3.981 0.349
RESID 28 (F): C 173.082 173.082 175.295 -2.213
RESID 28 (F): CA 61.784 61.784 57.786 3.998
RESID 28 (F): CB 40.003 40.003 39.180 0.823
RESID 28 (F): H 7.974 7.974 8.128 -0.154
RESID 29 (K): N 118.820 118.820 117.356 1.464
RESID 29 (K): HA 4.917 4.917 4.827 0.090
RESID 29 (K): C 173.682 173.682 176.463 -2.781
RESID 29 (K): CA 58.280 58.280 56.162 2.118
RESID 29 (K): CB 31.291 31.291 31.259 0.032
RESID 29 (K): H 8.325 8.325 7.762 0.563
RESID 30 (Q): N 116.232 116.232 117.989 -1.757
RESID 30 (Q): HA 4.135 4.135 4.224 -0.089
RESID 30 (Q): C 173.790 173.790 176.592 -2.802
RESID 30 (Q): CA 57.546 57.546 57.497 0.049
RESID 30 (Q): CB 29.898 29.898 28.937 0.961
RESID 30 (Q): H 7.518 7.518 8.147 -0.629
RESID 31 (I): N 116.489 116.489 119.135 -2.646
RESID 31 (I): HA 4.239 4.239 4.021 0.218
RESID 31 (I): C 175.599 175.599 175.336 0.263
RESID 31 (I): CA 58.221 58.221 60.862 -2.641
RESID 31 (I): CB 40.334 40.334 38.953 1.381
RESID 31 (I): H 7.809 7.809 7.858 -0.049
RESID 32 (G): N 107.416 107.416 105.962 1.454
RESID 32 (G): C 180.182 180.182 171.895 8.287
RESID 32 (G): CA 44.994 44.994 44.307 0.687
RESID 32 (G): H 7.344 7.344 7.357 -0.013
RESID 33 (I): N 117.784 117.784 121.006 -3.222
RESID 33 (I): HA 4.089 4.089 4.457 -0.368
RESID 33 (I): C 173.301 173.301 175.055 -1.754
RESID 33 (I): CA 61.641 61.641 60.699 0.942
RESID 33 (I): CB 38.659 38.659 38.912 -0.253
RESID 33 (I): H 8.173 8.173 8.343 -0.170
RESID 34 (I): N 131.781 131.781 128.483 3.298
RESID 34 (I): HA 3.787 3.787 4.296 -0.509
RESID 34 (I): C 174.663 174.663 176.328 -1.665
RESID 34 (I): CA 61.370 61.370 60.857 0.513
RESID 34 (I): CB 37.995 37.995 38.330 -0.335
RESID 34 (I): H 8.687 8.687 8.858 -0.171
RESID 35 (K): N 130.372 130.372 129.511 0.861
RESID 35 (K): HA 4.084 4.084 4.097 -0.013
RESID 35 (K): C 175.376 175.376 176.350 -0.974
RESID 35 (K): CA 57.473 57.473 56.983 0.489
RESID 35 (K): CB 33.664 33.664 31.341 2.323
RESID 35 (K): H 8.680 8.680 8.677 0.003
RESID 36 (T): N 118.312 118.312 118.353 -0.041
RESID 36 (T): HA 4.415 4.415 4.234 0.181
RESID 36 (T): C 176.394 176.394 174.065 2.329
RESID 36 (T): CA 61.340 61.340 63.984 -2.644
RESID 36 (T): CB 70.809 70.809 69.404 1.405
RESID 36 (T): H 8.456 8.456 8.195 0.261
RESID 37 (N): N 124.092 124.092 121.746 2.346
RESID 37 (N): HA 4.530 4.530 4.854 -0.324
RESID 37 (N): C 174.235 174.235 175.808 -1.573
RESID 37 (N): CA 53.064 53.064 51.818 1.246
RESID 37 (N): CB 38.927 38.927 40.772 -1.845
RESID 37 (N): H 8.794 8.794 8.741 0.053
RESID 38 (K): N 127.969 127.969 124.732 3.237
RESID 38 (K): HA 4.004 4.004 4.164 -0.160
RESID 38 (K): C 172.702 172.702 177.068 -4.366
RESID 38 (K): CA 58.458 58.458 58.198 0.260
RESID 38 (K): CB 32.167 32.167 32.022 0.145
RESID 38 (K): H 8.962 8.962 8.641 0.321
RESID 39 (K): N 117.413 117.413 119.559 -2.146
RESID 39 (K): HA 4.258 4.258 4.245 0.013
RESID 39 (K): C 172.261 172.261 177.176 -4.915
RESID 39 (K): CA 58.319 58.319 58.452 -0.133
RESID 39 (K): CB 32.797 32.797 33.048 -0.251
RESID 39 (K): H 8.314 8.314 8.830 -0.516
RESID 40 (T): N 105.547 105.547 107.413 -1.866
RESID 40 (T): HA 4.465 4.465 4.447 0.018
RESID 40 (T): C 174.021 174.021 175.795 -1.774
RESID 40 (T): CA 61.260 61.260 61.794 -0.534
RESID 40 (T): CB 70.997 70.997 70.821 0.176
RESID 40 (T): H 7.422 7.422 7.572 -0.150
RESID 41 (G): N 111.631 111.631 111.632 -0.001
RESID 41 (G): C 176.727 176.727 173.658 3.069
RESID 41 (G): CA 45.730 45.730 45.168 0.562
RESID 41 (G): H 8.644 8.644 8.541 0.103
RESID 42 (Q): N 118.894 118.894 120.001 -1.107
RESID 42 (Q): HA 4.669 4.669 4.847 -0.178
RESID 42 (Q): C 177.178 177.178 173.617 3.561
RESID 42 (Q): CA 53.581 53.581 52.522 1.059
RESID 42 (Q): CB 29.230 29.230 30.596 -1.366
RESID 42 (Q): H 7.662 7.662 7.770 -0.108
RESID 43 (P): HA 4.595 4.595 4.401 0.194
RESID 43 (P): C 172.629 172.629 176.211 -3.582
RESID 43 (P): CA 62.822 62.822 63.575 -0.753
RESID 43 (P): CB 32.696 32.696 32.083 0.613
RESID 44 (M): N 124.162 124.162 121.325 2.837
RESID 44 (M): HA 4.432 4.432 4.573 -0.141
RESID 44 (M): C 176.474 176.474 174.769 1.705
RESID 44 (M): CA 55.419 55.419 55.149 0.270
RESID 44 (M): CB 30.555 30.555 34.853 -4.298
RESID 44 (M): H 8.874 8.874 8.658 0.216
RESID 45 (I): N 126.237 126.237 122.341 3.896
RESID 45 (I): HA 4.802 4.802 4.483 0.319
RESID 45 (I): C 176.415 176.415 174.456 1.959
RESID 45 (I): CA 59.216 59.216 59.798 -0.582
RESID 45 (I): CB 42.226 42.226 42.087 0.139
RESID 45 (I): H 7.730 7.730 8.344 -0.614
RESID 46 (N): N 124.735 124.735 123.639 1.096
RESID 46 (N): HA 4.941 4.941 4.920 0.021
RESID 46 (N): C 176.836 176.836 173.681 3.155
RESID 46 (N): CA 51.561 51.561 52.322 -0.760
RESID 46 (N): CB 40.470 40.470 39.974 0.496
RESID 46 (N): H 8.384 8.384 8.779 -0.395
RESID 47 (L): N 122.487 122.487 119.580 2.907
RESID 47 (L): HA 4.715 4.715 4.881 -0.166
RESID 47 (L): C 174.190 174.190 176.654 -2.464
RESID 47 (L): CA 53.332 53.332 54.458 -1.126
RESID 47 (L): CB 42.277 42.277 45.024 -2.747
RESID 47 (L): H 8.594 8.594 8.245 0.349
RESID 48 (Y): N 121.842 121.842 123.259 -1.417
RESID 48 (Y): HA 4.767 4.767 4.524 0.243
RESID 48 (Y): C 173.649 173.649 176.021 -2.372
RESID 48 (Y): CA 57.894 57.894 58.116 -0.222
RESID 48 (Y): CB 39.199 39.199 36.572 2.627
RESID 48 (Y): H 7.666 7.666 9.221 -1.555
RESID 49 (T): N 116.554 116.554 114.334 2.220
RESID 49 (T): HA 4.806 4.806 4.346 0.460
RESID 49 (T): C 176.654 176.654 174.249 2.405
RESID 49 (T): CA 60.693 60.693 59.923 0.770
RESID 49 (T): CB 71.437 71.437 70.213 1.224
RESID 49 (T): H 8.965 8.965 7.781 1.184
RESID 50 (D): N 123.826 123.826 122.340 1.486
RESID 50 (D): HA 4.624 4.624 4.491 0.133
RESID 50 (D): C 173.380 173.380 176.924 -3.544
RESID 50 (D): CA 54.088 54.088 55.642 -1.554
RESID 50 (D): CB 42.867 42.867 40.372 2.495
RESID 50 (D): H 8.939 8.939 8.480 0.459
RESID 51 (R): N 127.794 127.794 124.209 3.585
RESID 51 (R): HA 4.045 4.045 3.806 0.239
RESID 51 (R): C 173.101 173.101 176.150 -3.049
RESID 51 (R): CA 58.562 58.562 59.080 -0.518
RESID 51 (R): CB 30.167 30.167 29.474 0.693
RESID 51 (R): H 8.958 8.958 8.545 0.413
RESID 52 (E): N 117.542 117.542 114.553 2.989
RESID 52 (E): HA 4.278 4.278 4.398 -0.120
RESID 52 (E): C 172.201 172.201 177.162 -4.961
RESID 52 (E): CA 58.524 58.524 56.299 2.225
RESID 52 (E): CB 30.278 30.278 30.710 -0.433
RESID 52 (E): H 8.561 8.561 8.588 -0.027
RESID 53 (T): N 107.065 107.065 115.018 -7.953
RESID 53 (T): HA 4.436 4.436 4.058 0.378
RESID 53 (T): C 173.851 173.851 176.010 -2.159
RESID 53 (T): CA 61.944 61.944 64.744 -2.800
RESID 53 (T): CB 71.197 71.197 69.055 2.142
RESID 53 (T): H 8.087 8.087 7.886 0.201
RESID 54 (G): N 111.295 111.295 108.282 3.013
RESID 54 (G): C 176.747 176.747 175.542 1.205
RESID 54 (G): CA 45.703 45.703 45.785 -0.082
RESID 54 (G): H 8.423 8.423 7.685 0.738
RESID 55 (K): N 119.673 119.673 119.548 0.125
RESID 55 (K): HA 4.353 4.353 4.056 0.297
RESID 55 (K): C 173.854 173.854 176.579 -2.725
RESID 55 (K): CA 55.842 55.842 56.672 -0.830
RESID 55 (K): CB 33.821 33.821 32.490 1.331
RESID 55 (K): H 7.767 7.767 8.329 -0.562
RESID 56 (L): N 122.426 122.426 115.496 6.930
RESID 56 (L): HA 4.356 4.356 3.982 0.374
RESID 56 (L): C 172.534 172.534 174.566 -2.032
RESID 56 (L): CA 56.255 56.255 55.766 0.489
RESID 56 (L): CB 41.654 41.654 41.373 0.281
RESID 56 (L): H 8.768 8.768 7.788 0.980
RESID 57 (K): N 118.264 118.264 119.697 -1.433
RESID 57 (K): HA 4.288 4.288 4.520 -0.232
RESID 57 (K): C 173.648 173.648 175.168 -1.520
RESID 57 (K): CA 56.264 56.264 56.358 -0.095
RESID 57 (K): CB 34.062 34.062 32.817 1.245
RESID 57 (K): H 8.012 8.012 8.108 -0.096
RESID 58 (G): N 108.514 108.514 109.355 -0.841
RESID 58 (G): C 177.876 177.876 172.639 5.237
RESID 58 (G): CA 46.364 46.364 46.093 0.271
RESID 58 (G): H 8.334 8.334 7.971 0.363
RESID 59 (E): N 116.119 116.119 119.115 -2.996
RESID 59 (E): HA 5.521 5.521 4.651 0.870
RESID 59 (E): C 173.860 173.860 173.684 0.176
RESID 59 (E): CA 53.025 53.025 55.258 -2.233
RESID 59 (E): CB 34.304 34.304 33.248 1.056
RESID 59 (E): H 7.202 7.202 7.831 -0.629
RESID 60 (A): N 123.607 123.607 120.882 2.725
RESID 60 (A): HA 5.607 5.607 4.980 0.627
RESID 60 (A): C 173.923 173.923 175.131 -1.208
RESID 60 (A): CA 50.943 50.943 51.716 -0.773
RESID 60 (A): CB 24.059 24.059 22.889 1.170
RESID 60 (A): H 8.930 8.930 9.214 -0.284
RESID 61 (T): N 108.384 108.384 114.667 -6.283
RESID 61 (T): HA 5.743 5.743 4.476 1.267
RESID 61 (T): C 176.172 176.172 173.417 2.755
RESID 61 (T): CA 59.625 59.625 60.317 -0.692
RESID 61 (T): CB 71.224 71.224 69.678 1.546
RESID 61 (T): H 8.452 8.452 8.538 -0.086
RESID 62 (V): N 120.200 120.200 126.736 -6.536
RESID 62 (V): HA 4.244 4.244 3.831 0.413
RESID 62 (V): C 175.994 175.994 174.416 1.578
RESID 62 (V): CA 61.426 61.426 61.023 0.403
RESID 62 (V): CB 34.685 34.685 32.561 2.124
RESID 62 (V): H 8.071 8.071 7.889 0.182
RESID 63 (S): N 121.689 121.689 122.533 -0.844
RESID 63 (S): HA 5.261 5.261 4.548 0.713
RESID 63 (S): C 177.943 177.943 173.704 4.239
RESID 63 (S): CA 57.662 57.662 56.654 1.008
RESID 63 (S): CB 64.427 64.427 62.943 1.484
RESID 63 (S): H 7.695 7.695 7.994 -0.299
RESID 64 (F): N 122.640 122.640 125.710 -3.070
RESID 64 (F): HA 4.854 4.854 4.805 0.049
RESID 64 (F): C 174.605 174.605 175.771 -1.166
RESID 64 (F): CA 58.204 58.204 58.399 -0.195
RESID 64 (F): CB 41.976 41.976 41.135 0.841
RESID 64 (F): H 9.025 9.025 8.388 0.637
RESID 65 (D): N 119.943 119.943 119.362 0.581
RESID 65 (D): HA 4.435 4.435 4.641 -0.206
RESID 65 (D): C 174.396 174.396 175.798 -1.402
RESID 65 (D): CA 57.442 57.442 55.168 2.274
RESID 65 (D): CB 42.034 42.034 42.179 -0.145
RESID 65 (D): H 8.512 8.512 8.998 -0.486
RESID 66 (D): N 116.125 116.125 119.438 -3.313
RESID 66 (D): HA 5.399 5.399 5.093 0.306
RESID 66 (D): C 175.936 175.936 174.987 0.949
RESID 66 (D): CA 50.793 50.793 50.752 0.041
RESID 66 (D): CB 42.919 42.919 43.543 -0.624
RESID 66 (D): H 8.323 8.323 7.903 0.420
RESID 67 (P): HA 4.450 4.450 4.622 -0.172
RESID 67 (P): CA 66.924 66.924 66.387 0.537
RESID 67 (P): CB 29.830 29.830 30.607 -0.777
RESID 68 (P): HA 4.419 4.419 4.332 0.087
RESID 68 (P): C 171.345 171.345 178.749 -7.404
RESID 68 (P): CA 66.235 66.235 65.853 0.382
RESID 68 (P): CB 30.997 30.997 31.122 -0.125
RESID 69 (S): N 114.544 114.544 114.651 -0.107
RESID 69 (S): HA 4.036 4.036 3.988 0.048
RESID 69 (S): C 176.535 176.535 175.908 0.627
RESID 69 (S): CA 61.837 61.837 61.133 0.704
RESID 69 (S): CB 62.773 62.773 62.419 0.354
RESID 69 (S): H 8.004 8.004 7.925 0.079
RESID 70 (A): N 122.649 122.649 124.902 -2.253
RESID 70 (A): HA 3.593 3.593 3.821 -0.228
RESID 70 (A): C 172.686 172.686 179.288 -6.602
RESID 70 (A): CA 55.036 55.036 55.221 -0.185
RESID 70 (A): CB 17.864 17.864 18.287 -0.423
RESID 70 (A): H 7.383 7.383 7.538 -0.155
RESID 71 (K): N 116.308 116.308 119.147 -2.839
RESID 71 (K): HA 3.775 3.775 3.644 0.131
RESID 71 (K): C 172.333 172.333 178.581 -6.248
RESID 71 (K): CA 59.002 59.002 58.420 0.582
RESID 71 (K): CB 32.442 32.442 32.363 0.079
RESID 71 (K): H 7.159 7.159 7.527 -0.368
RESID 72 (A): N 119.806 119.806 120.640 -0.834
RESID 72 (A): HA 4.166 4.166 4.024 0.142
RESID 72 (A): C 170.530 170.530 179.728 -9.198
RESID 72 (A): CA 54.715 54.715 54.952 -0.237
RESID 72 (A): CB 17.820 17.820 17.970 -0.149
RESID 72 (A): H 7.924 7.924 7.977 -0.053
RESID 73 (A): N 120.524 120.524 121.170 -0.646
RESID 73 (A): HA 4.279 4.279 4.179 0.100
RESID 73 (A): C 171.039 171.039 179.616 -8.577
RESID 73 (A): CA 55.379 55.379 55.016 0.363
RESID 73 (A): CB 19.131 19.131 18.727 0.404
RESID 73 (A): H 8.104 8.104 7.448 0.656
RESID 74 (I): N 119.875 119.875 118.101 1.774
RESID 74 (I): HA 3.414 3.414 3.814 -0.400
RESID 74 (I): C 172.435 172.435 177.715 -5.280
RESID 74 (I): CA 65.844 65.844 65.189 0.655
RESID 74 (I): CB 38.743 38.743 37.798 0.945
RESID 74 (I): H 7.574 7.574 7.766 -0.192
RESID 75 (D): N 117.867 117.867 118.131 -0.264
RESID 75 (D): HA 4.311 4.311 4.417 -0.106
RESID 75 (D): C 172.054 172.054 176.762 -4.708
RESID 75 (D): CA 57.161 57.161 57.001 0.161
RESID 75 (D): CB 40.531 40.531 41.405 -0.874
RESID 75 (D): H 7.937 7.937 8.012 -0.075
RESID 76 (W): N 117.313 117.313 120.505 -3.192
RESID 76 (W): HA 4.356 4.356 4.338 0.018
RESID 76 (W): C 173.272 173.272 177.516 -4.244
RESID 76 (W): CA 59.462 59.462 59.106 0.356
RESID 76 (W): CB 30.777 30.777 29.708 1.069
RESID 76 (W): H 8.475 8.475 7.446 1.029
RESID 77 (F): N 112.019 112.019 117.681 -5.662
RESID 77 (F): HA 4.648 4.648 4.488 0.160
RESID 77 (F): C 173.747 173.747 175.792 -2.045
RESID 77 (F): CA 59.921 59.921 60.282 -0.361
RESID 77 (F): CB 40.730 40.730 38.748 1.982
RESID 77 (F): H 8.488 8.488 7.561 0.927
RESID 78 (D): N 118.408 118.408 119.147 -0.739
RESID 78 (D): HA 4.464 4.464 4.543 -0.079
RESID 78 (D): C 172.542 172.542 175.382 -2.840
RESID 78 (D): CA 58.690 58.690 55.517 3.173
RESID 78 (D): CB 41.886 41.886 40.510 1.376
RESID 78 (D): H 7.978 7.978 8.831 -0.853
RESID 79 (G): N 115.548 115.548 102.679 12.869
RESID 79 (G): C 175.680 175.680 173.145 2.535
RESID 79 (G): CA 46.072 46.072 44.862 1.210
RESID 79 (G): H 8.615 8.615 8.596 0.019
RESID 80 (K): N 120.271 120.271 119.081 1.190
RESID 80 (K): HA 4.462 4.462 4.610 -0.148
RESID 80 (K): C 175.853 175.853 174.736 1.117
RESID 80 (K): CA 55.150 55.150 55.399 -0.249
RESID 80 (K): CB 32.426 32.426 34.519 -2.093
RESID 80 (K): H 8.013 8.013 7.987 0.026
RESID 81 (E): N 115.765 115.765 119.417 -3.652
RESID 81 (E): HA 4.698 4.698 5.012 -0.314
RESID 81 (E): C 173.263 173.263 175.384 -2.121
RESID 81 (E): CA 55.924 55.924 54.830 1.094
RESID 81 (E): CB 32.042 32.042 31.110 0.932
RESID 81 (E): H 8.201 8.201 8.514 -0.313
RESID 82 (F): N 127.080 127.080 126.665 0.415
RESID 82 (F): HA 4.496 4.496 4.270 0.226
RESID 82 (F): C 175.349 175.349 175.944 -0.595
RESID 82 (F): CA 56.716 56.716 56.086 0.630
RESID 82 (F): CB 41.994 41.994 39.087 2.907
RESID 82 (F): H 9.162 9.162 9.018 0.144
RESID 83 (S): N 125.136 125.136 119.821 5.315
RESID 83 (S): HA 3.803 3.803 4.126 -0.323
RESID 83 (S): C 175.543 175.543 174.050 1.493
RESID 83 (S): CA 58.371 58.371 59.382 -1.010
RESID 83 (S): CB 62.519 62.519 62.246 0.273
RESID 83 (S): H 9.193 9.193 8.945 0.248
RESID 84 (G): N 103.581 103.581 106.840 -3.259
RESID 84 (G): C 177.188 177.188 173.787 3.401
RESID 84 (G): CA 45.052 45.052 44.901 0.151
RESID 84 (G): H 8.446 8.446 8.205 0.241
RESID 85 (N): N 119.051 119.051 121.478 -2.427
RESID 85 (N): HA 5.334 5.334 5.225 0.109
RESID 85 (N): C 178.020 178.020 172.635 5.385
RESID 85 (N): CA 50.471 50.471 51.108 -0.637
RESID 85 (N): CB 41.117 41.117 38.971 2.146
RESID 85 (N): H 7.762 7.762 8.087 -0.325
RESID 86 (P): HA 4.667 4.667 5.241 -0.574
RESID 86 (P): C 173.474 173.474 176.390 -2.916
RESID 86 (P): CA 62.710 62.710 62.652 0.058
RESID 86 (P): CB 31.870 31.870 32.741 -0.871
RESID 87 (I): N 117.270 117.270 115.564 1.706
RESID 87 (I): HA 5.146 5.146 5.428 -0.282
RESID 87 (I): C 174.495 174.495 174.827 -0.332
RESID 87 (I): CA 59.491 59.491 58.574 0.917
RESID 87 (I): CB 41.671 41.671 42.761 -1.090
RESID 87 (I): H 8.469 8.469 9.269 -0.800
RESID 88 (K): N 122.271 122.271 120.138 2.133
RESID 88 (K): HA 5.192 5.192 4.787 0.405
RESID 88 (K): C 174.393 174.393 175.328 -0.935
RESID 88 (K): CA 54.138 54.138 54.647 -0.509
RESID 88 (K): CB 35.049 35.049 34.328 0.721
RESID 88 (K): H 8.353 8.353 8.314 0.039
RESID 89 (V): N 125.661 125.661 125.190 0.471
RESID 89 (V): HA 4.963 4.963 4.747 0.216
RESID 89 (V): C 177.160 177.160 176.225 0.935
RESID 89 (V): CA 61.361 61.361 62.545 -1.184
RESID 89 (V): CB 34.770 34.770 32.917 1.853
RESID 89 (V): H 9.414 9.414 8.615 0.799
RESID 90 (S): N 119.538 119.538 121.106 -1.568
RESID 90 (S): HA 4.710 4.710 4.763 -0.053
RESID 90 (S): C 176.533 176.533 173.680 2.853
RESID 90 (S): CA 56.936 56.936 57.077 -0.141
RESID 90 (S): CB 66.470 66.470 66.151 0.319
RESID 90 (S): H 8.945 8.945 8.277 0.668
RESID 91 (F): N 120.115 120.115 123.781 -3.666
RESID 91 (F): HA 4.673 4.673 4.517 0.156
RESID 91 (F): C 173.349 173.349 175.073 -1.724
RESID 91 (F): CA 61.155 61.155 56.495 4.660
RESID 91 (F): CB 39.503 39.503 37.627 1.876
RESID 91 (F): H 8.919 8.919 8.559 0.360
RESID 92 (A): N 124.386 124.386 123.976 0.410
RESID 92 (A): HA 4.356 4.356 3.796 0.560
RESID 92 (A): C 172.984 172.984 175.972 -2.988
RESID 92 (A): CA 52.098 52.098 52.840 -0.742
RESID 92 (A): CB 19.406 19.406 19.262 0.144
RESID 92 (A): H 8.563 8.563 7.667 0.896
RESID 93 (T): N 116.073 116.073 111.331 4.742
RESID 93 (T): HA 4.208 4.208 3.720 0.488
RESID 93 (T): C 176.032 176.032 174.042 1.990
RESID 93 (T): CA 62.255 62.255 63.696 -1.441
RESID 93 (T): CB 69.708 69.708 69.084 0.624
RESID 93 (T): H 8.312 8.312 7.718 0.594
RESID 94 (R): N 124.359 124.359 122.353 2.006
RESID 94 (R): HA 4.337 4.337 4.439 -0.102
RESID 94 (R): C 174.426 174.426 176.122 -1.696
RESID 94 (R): CA 56.055 56.055 55.688 0.367
RESID 94 (R): CB 30.911 30.911 28.898 2.013
RESID 94 (R): H 8.493 8.493 8.674 -0.181
RESID 95 (R): N 122.515 122.515 124.318 -1.803
RESID 95 (R): HA 4.228 4.228 4.198 0.030
RESID 95 (R): C 174.306 174.306 176.320 -2.014
RESID 95 (R): CA 56.142 56.142 57.040 -0.898
RESID 95 (R): CB 30.966 30.966 30.106 0.860
RESID 95 (R): H 8.343 8.343 8.263 0.080
RESID 96 (A): N 125.127 125.127 123.407 1.720
RESID 96 (A): HA 4.209 4.209 4.398 -0.189
RESID 96 (A): C 173.226 173.226 176.515 -3.289
RESID 96 (A): CA 52.770 52.770 51.984 0.786
RESID 96 (A): CB 19.193 19.193 19.573 -0.380
RESID 96 (A): H 8.402 8.402 8.058 0.344
RESID 97 (D): N 118.483 118.483 121.330 -2.847
RESID 97 (D): HA 4.498 4.498 4.784 -0.286
RESID 97 (D): C 174.302 174.302 175.760 -1.458
RESID 97 (D): CA 54.091 54.091 54.053 0.038
RESID 97 (D): CB 40.907 40.907 43.866 -2.959
RESID 97 (D): H 8.206 8.206 8.460 -0.254
RESID 98 (F): N 120.321 120.321 119.857 0.464
RESID 98 (F): HA 4.490 4.490 4.187 0.303
RESID 98 (F): C 174.878 174.878 173.955 0.923
RESID 98 (F): CA 58.160 58.160 58.414 -0.254
RESID 98 (F): CB 39.303 39.303 38.686 0.617
RESID 98 (F): H 7.990 7.990 8.474 -0.484
RESID 99 (N): N 120.016 120.016 118.688 1.328
RESID 99 (N): HA 4.609 4.609 5.036 -0.427
RESID 99 (N): C 175.348 175.348 173.697 1.651
RESID 99 (N): CA 53.313 53.313 52.668 0.645
RESID 99 (N): CB 38.727 38.727 39.597 -0.870
RESID 99 (N): H 8.336 8.336 8.063 0.273
RESID 100 (R): N 121.374 121.374 123.692 -2.318
RESID 100 (R): HA 4.273 4.273 4.763 -0.490
RESID 100 (R): C 173.627 173.627 174.959 -1.332
RESID 100 (R): CA 56.492 56.492 55.765 0.727
RESID 100 (R): CB 30.519 30.519 32.539 -2.020
RESID 100 (R): H 8.181 8.181 8.278 -0.097
RESID 101 (G): N 109.586 109.586 109.782 -0.196
RESID 101 (G): C 175.739 175.739 174.591 1.148
RESID 101 (G): CA 45.380 45.380 44.369 1.011
RESID 101 (G): H 8.413 8.413 8.588 -0.175
RESID 102 (G): N 108.692 108.692 107.106 1.586
RESID 102 (G): C 176.286 176.286 174.100 2.186
RESID 102 (G): CA 45.338 45.338 44.992 0.346
RESID 102 (G): H 8.281 8.281 8.243 0.038
RESID 103 (G): N 108.844 108.844 110.721 -1.877
RESID 103 (G): C 175.798 175.798 174.345 1.453
RESID 103 (G): CA 45.346 45.346 45.190 0.156
RESID 103 (G): H 8.364 8.364 7.707 0.657
RESID 104 (N): N 118.527 118.527 120.613 -2.086
RESID 104 (N): HA 4.718 4.718 4.754 -0.036
RESID 104 (N): C 174.547 174.547 176.154 -1.607
RESID 104 (N): CA 53.209 53.209 52.989 0.220
RESID 104 (N): CB 38.879 38.879 39.180 -0.301
RESID 104 (N): H 8.438 8.438 8.565 -0.127
RESID 105 (G): N 109.166 109.166 108.726 0.440
RESID 105 (G): C 176.074 176.074 174.184 1.890
RESID 105 (G): CA 45.602 45.602 44.645 0.957
RESID 105 (G): H 8.477 8.477 8.255 0.222
RESID 106 (R): N 120.341 120.341 124.137 -3.796
RESID 106 (R): HA 4.351 4.351 4.312 0.039
RESID 106 (R): C 173.491 173.491 176.886 -3.395
RESID 106 (R): CA 56.227 56.227 56.626 -0.399
RESID 106 (R): CB 30.629 30.629 29.914 0.715
RESID 106 (R): H 8.244 8.244 8.758 -0.514
RESID 107 (G): N 109.856 109.856 113.633 -3.777
RESID 107 (G): C 175.834 175.834 174.154 1.680
RESID 107 (G): CA 45.441 45.441 44.954 0.487
RESID 107 (G): H 8.522 8.522 8.493 0.029
N HA C CA CB H
RESID 3 (D): -0.503 -0.128 -0.884 -0.552 0.544 0.157
RESID 4 (N): -2.693 -0.151 -0.477 0.709 -0.341 0.069
RESID 5 (S): 1.361 -0.433 1.758 3.646 0.032 0.281
RESID 6 (D): -0.025 0.178 -0.685 -3.185 -0.011 -0.323
RESID 7 (N): 2.104 0.055 1.550 -1.242 0.280 -0.539
RESID 8 (N): 2.150 -0.029 0.781 -0.818 -0.922 -0.518
RESID 9 (T): -1.619 0.546 2.078 -1.290 1.596 0.816
RESID 10 (I): -2.405 0.047 1.889 0.027 -0.275 0.075
RESID 11 (F): 3.835 0.656 2.345 -0.984 0.535 1.246
RESID 12 (V): 2.732 0.392 1.944 -0.316 3.346 -0.116
RESID 13 (Q): -4.389 0.172 -0.038 -0.096 3.053 0.524
RESID 14 (G): -3.518 ----- 2.709 -0.036 ----- -0.133
RESID 15 (L): -1.657 -1.031 -3.237 1.118 0.143 0.985
RESID 16 (G): -1.619 ----- 4.258 -1.410 ----- -0.038
RESID 17 (E): -7.065 -0.416 -1.365 1.333 1.418 -0.205
RESID 18 (N): 0.671 0.322 2.315 -0.024 -0.770 0.592
RESID 19 (V): -2.886 0.264 1.996 -0.056 3.221 -0.971
RESID 20 (T): -6.469 0.060 0.186 -1.004 0.779 -0.298
RESID 21 (I): -0.586 -0.244 -4.323 1.373 0.889 0.279
RESID 22 (E): -1.579 -0.085 -6.876 1.123 0.702 0.152
RESID 23 (S): 0.198 0.010 -4.547 0.019 -0.281 0.100
RESID 24 (V): 2.773 -0.546 -4.827 1.494 0.327 -0.525
RESID 25 (A): 1.070 -0.091 -7.982 0.417 -0.562 0.091
RESID 26 (D): -2.820 -0.209 -4.486 0.537 -0.184 0.431
RESID 27 (Y): 1.644 -0.318 -3.263 1.933 0.546 -0.207
RESID 28 (F): -6.762 0.349 -2.213 3.998 0.823 -0.154
RESID 29 (K): 1.464 0.090 -2.781 2.118 0.032 0.563
RESID 30 (Q): -1.757 -0.089 -2.802 0.049 0.961 -0.629
RESID 31 (I): -2.646 0.218 0.263 -2.641 1.381 -0.049
RESID 32 (G): 1.454 ----- 8.287 0.687 ----- -0.013
RESID 33 (I): -3.222 -0.368 -1.754 0.942 -0.253 -0.170
RESID 34 (I): 3.298 -0.509 -1.665 0.513 -0.335 -0.171
RESID 35 (K): 0.861 -0.013 -0.974 0.489 2.323 0.003
RESID 36 (T): -0.041 0.181 2.329 -2.644 1.405 0.261
RESID 37 (N): 2.346 -0.324 -1.573 1.246 -1.845 0.053
RESID 38 (K): 3.237 -0.160 -4.366 0.260 0.145 0.321
RESID 39 (K): -2.146 0.013 -4.915 -0.133 -0.251 -0.516
RESID 40 (T): -1.866 0.018 -1.774 -0.534 0.176 -0.150
RESID 41 (G): -0.001 ----- 3.069 0.562 ----- 0.103
RESID 42 (Q): -1.107 -0.178 3.561 1.059 -1.366 -0.108
RESID 43 (P): ----- 0.194 -3.582 -0.753 0.613 -----
RESID 44 (M): 2.837 -0.141 1.705 0.270 -4.298 0.216
RESID 45 (I): 3.896 0.319 1.959 -0.582 0.139 -0.614
RESID 46 (N): 1.096 0.021 3.155 -0.760 0.496 -0.395
RESID 47 (L): 2.907 -0.166 -2.464 -1.126 -2.747 0.349
RESID 48 (Y): -1.417 0.243 -2.372 -0.222 2.627 -1.555
RESID 49 (T): 2.220 0.460 2.405 0.770 1.224 1.184
RESID 50 (D): 1.486 0.133 -3.544 -1.554 2.495 0.459
RESID 51 (R): 3.585 0.239 -3.049 -0.518 0.693 0.413
RESID 52 (E): 2.989 -0.120 -4.961 2.225 -0.433 -0.027
RESID 53 (T): -7.953 0.378 -2.159 -2.800 2.142 0.201
RESID 54 (G): 3.013 ----- 1.205 -0.082 ----- 0.738
RESID 55 (K): 0.125 0.297 -2.725 -0.830 1.331 -0.562
RESID 56 (L): 6.930 0.374 -2.032 0.489 0.281 0.980
RESID 57 (K): -1.433 -0.232 -1.520 -0.095 1.245 -0.096
RESID 58 (G): -0.841 ----- 5.237 0.271 ----- 0.363
RESID 59 (E): -2.996 0.870 0.176 -2.233 1.056 -0.629
RESID 60 (A): 2.725 0.627 -1.208 -0.773 1.170 -0.284
RESID 61 (T): -6.283 1.267 2.755 -0.692 1.546 -0.086
RESID 62 (V): -6.536 0.413 1.578 0.403 2.124 0.182
RESID 63 (S): -0.844 0.713 4.239 1.008 1.484 -0.299
RESID 64 (F): -3.070 0.049 -1.166 -0.195 0.841 0.637
RESID 65 (D): 0.581 -0.206 -1.402 2.274 -0.145 -0.486
RESID 66 (D): -3.313 0.306 0.949 0.041 -0.624 0.420
RESID 67 (P): ----- -0.172 ----- 0.537 -0.777 -----
RESID 68 (P): ----- 0.087 -7.404 0.382 -0.125 -----
RESID 69 (S): -0.107 0.048 0.627 0.704 0.354 0.079
RESID 70 (A): -2.253 -0.228 -6.602 -0.185 -0.423 -0.155
RESID 71 (K): -2.839 0.131 -6.248 0.582 0.079 -0.368
RESID 72 (A): -0.834 0.142 -9.198 -0.237 -0.149 -0.053
RESID 73 (A): -0.646 0.100 -8.577 0.363 0.404 0.656
RESID 74 (I): 1.774 -0.400 -5.280 0.655 0.945 -0.192
RESID 75 (D): -0.264 -0.106 -4.708 0.161 -0.874 -0.075
RESID 76 (W): -3.192 0.018 -4.244 0.356 1.069 1.029
RESID 77 (F): -5.662 0.160 -2.045 -0.361 1.982 0.927
RESID 78 (D): -0.739 -0.079 -2.840 3.173 1.376 -0.853
RESID 79 (G): 12.869 ----- 2.535 1.210 ----- 0.019
RESID 80 (K): 1.190 -0.148 1.117 -0.249 -2.093 0.026
RESID 81 (E): -3.652 -0.314 -2.121 1.094 0.932 -0.313
RESID 82 (F): 0.415 0.226 -0.595 0.630 2.907 0.144
RESID 83 (S): 5.315 -0.323 1.493 -1.010 0.273 0.248
RESID 84 (G): -3.259 ----- 3.401 0.151 ----- 0.241
RESID 85 (N): -2.427 0.109 5.385 -0.637 2.146 -0.325
RESID 86 (P): ----- -0.574 -2.916 0.058 -0.871 -----
RESID 87 (I): 1.706 -0.282 -0.332 0.917 -1.090 -0.800
RESID 88 (K): 2.133 0.405 -0.935 -0.509 0.721 0.039
RESID 89 (V): 0.471 0.216 0.935 -1.184 1.853 0.799
RESID 90 (S): -1.568 -0.053 2.853 -0.141 0.319 0.668
RESID 91 (F): -3.666 0.156 -1.724 4.660 1.876 0.360
RESID 92 (A): 0.410 0.560 -2.988 -0.742 0.144 0.896
RESID 93 (T): 4.742 0.488 1.990 -1.441 0.624 0.594
RESID 94 (R): 2.006 -0.102 -1.696 0.367 2.013 -0.181
RESID 95 (R): -1.803 0.030 -2.014 -0.898 0.860 0.080
RESID 96 (A): 1.720 -0.189 -3.289 0.786 -0.380 0.344
RESID 97 (D): -2.847 -0.286 -1.458 0.038 -2.959 -0.254
RESID 98 (F): 0.464 0.303 0.923 -0.254 0.617 -0.484
RESID 99 (N): 1.328 -0.427 1.651 0.645 -0.870 0.273
RESID 100 (R): -2.318 -0.490 -1.332 0.727 -2.020 -0.097
RESID 101 (G): -0.196 ----- 1.148 1.011 ----- -0.175
RESID 102 (G): 1.586 ----- 2.186 0.346 ----- 0.038
RESID 103 (G): -1.877 ----- 1.453 0.156 ----- 0.657
RESID 104 (N): -2.086 -0.036 -1.607 0.220 -0.301 -0.127
RESID 105 (G): 0.440 ----- 1.890 0.957 ----- 0.222
RESID 106 (R): -3.796 0.039 -3.395 -0.399 0.715 -0.514
RESID 107 (G): -3.777 ----- 1.680 0.487 ----- 0.029
DATA CS_STAT_INFO N RMS: 3.166 ppm Count: 102 Average Difference: 0.375 +/- 3.159 ppm
DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 114 Average Difference: -0.054 +/- 0.330 ppm
DATA CS_STAT_INFO C RMS: 3.301 ppm Count: 105 Average Difference: 0.808 +/- 3.216 ppm
DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 106 Average Difference: -0.166 +/- 1.251 ppm
DATA CS_STAT_INFO CB RMS: 1.387 ppm Count: 93 Average Difference: -0.414 +/- 1.331 ppm
DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 102 Average Difference: -0.062 +/- 0.485 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 120.193 1.499
RESID 2 (Q): HA 4.266 4.266 4.216 0.050
RESID 2 (Q): C 175.248 175.248 175.427 -0.179
RESID 2 (Q): CA 55.996 55.996 55.908 0.088
RESID 2 (Q): CB 29.639 29.639 29.285 0.354
RESID 2 (Q): H 8.621 8.621 8.395 0.226
RESID 3 (D): N 121.801 121.801 124.329 -2.528
RESID 3 (D): HA 4.568 4.568 4.631 -0.063
RESID 3 (D): C 174.336 174.336 175.250 -0.914
RESID 3 (D): CA 54.062 54.062 52.900 1.162
RESID 3 (D): CB 41.071 41.071 40.027 1.044
RESID 3 (D): H 8.436 8.436 8.757 -0.321
RESID 4 (N): N 120.292 120.292 117.493 2.799
RESID 4 (N): HA 4.637 4.637 4.521 0.116
RESID 4 (N): C 174.415 174.415 174.910 -0.495
RESID 4 (N): CA 53.861 53.861 53.527 0.334
RESID 4 (N): CB 38.534 38.534 38.776 -0.242
RESID 4 (N): H 8.528 8.528 7.633 0.895
RESID 5 (S): N 117.091 117.091 119.693 -2.602
RESID 5 (S): HA 4.163 4.163 4.302 -0.139
RESID 5 (S): C 176.370 176.370 174.153 2.217
RESID 5 (S): CA 60.846 60.846 59.640 1.206
RESID 5 (S): CB 63.136 63.136 63.582 -0.446
RESID 5 (S): H 8.470 8.470 8.429 0.041
RESID 6 (D): N 119.436 119.436 119.097 0.339
RESID 6 (D): HA 4.695 4.695 4.963 -0.268
RESID 6 (D): C 175.048 175.048 174.215 0.833
RESID 6 (D): CA 53.094 53.094 53.630 -0.536
RESID 6 (D): CB 40.935 40.935 42.331 -1.396
RESID 6 (D): H 8.218 8.218 8.294 -0.076
RESID 7 (N): N 119.696 119.696 118.568 1.128
RESID 7 (N): HA 4.628 4.628 4.631 -0.003
RESID 7 (N): C 176.539 176.539 176.250 0.289
RESID 7 (N): CA 53.158 53.158 53.753 -0.595
RESID 7 (N): CB 38.859 38.859 38.790 0.069
RESID 7 (N): H 7.734 7.734 8.012 -0.278
RESID 8 (N): N 119.436 119.436 117.518 1.918
RESID 8 (N): HA 4.868 4.868 4.559 0.309
RESID 8 (N): C 175.327 175.327 175.010 0.317
RESID 8 (N): CA 53.204 53.204 54.913 -1.709
RESID 8 (N): CB 38.495 38.495 38.449 0.046
RESID 8 (N): H 8.350 8.350 8.448 -0.098
RESID 9 (T): N 118.650 118.650 115.217 3.433
RESID 9 (T): HA 5.557 5.557 4.586 0.971
RESID 9 (T): C 177.117 177.117 174.300 2.817
RESID 9 (T): CA 62.314 62.314 63.505 -1.191
RESID 9 (T): CB 71.225 71.225 67.938 3.287
RESID 9 (T): H 8.428 8.428 7.534 0.894
RESID 10 (I): N 118.556 118.556 123.325 -4.769
RESID 10 (I): HA 5.165 5.165 5.297 -0.132
RESID 10 (I): C 176.837 176.837 173.998 2.839
RESID 10 (I): CA 59.298 59.298 58.842 0.456
RESID 10 (I): CB 39.880 39.880 41.653 -1.773
RESID 10 (I): H 8.770 8.770 8.763 0.007
RESID 11 (F): N 123.798 123.798 120.246 3.552
RESID 11 (F): HA 5.420 5.420 5.119 0.301
RESID 11 (F): C 177.066 177.066 173.392 3.674
RESID 11 (F): CA 55.362 55.362 54.432 0.930
RESID 11 (F): CB 41.868 41.868 40.701 1.167
RESID 11 (F): H 9.548 9.548 8.765 0.783
RESID 12 (V): N 127.993 127.993 124.966 3.027
RESID 12 (V): HA 4.958 4.958 4.370 0.588
RESID 12 (V): C 176.965 176.965 174.926 2.039
RESID 12 (V): CA 59.835 59.835 59.906 -0.071
RESID 12 (V): CB 34.800 34.800 31.673 3.127
RESID 12 (V): H 8.940 8.940 8.936 0.004
RESID 13 (Q): N 122.289 122.289 126.727 -4.438
RESID 13 (Q): HA 4.779 4.779 4.365 0.414
RESID 13 (Q): C 175.631 175.631 175.647 -0.016
RESID 13 (Q): CA 54.110 54.110 54.093 0.017
RESID 13 (Q): CB 34.132 34.132 29.828 4.304
RESID 13 (Q): H 8.747 8.747 7.890 0.857
RESID 14 (G): N 109.212 109.212 112.616 -3.404
RESID 14 (G): C 175.436 175.436 173.423 2.013
RESID 14 (G): CA 45.430 45.430 44.963 0.467
RESID 14 (G): H 8.236 8.236 8.882 -0.646
RESID 15 (L): N 117.824 117.824 122.578 -4.754
RESID 15 (L): HA 3.706 3.706 3.441 0.265
RESID 15 (L): C 174.111 174.111 176.260 -2.149
RESID 15 (L): CA 55.718 55.718 55.399 0.319
RESID 15 (L): CB 42.433 42.433 40.599 1.833
RESID 15 (L): H 8.442 8.442 8.010 0.432
RESID 16 (G): N 105.063 105.063 104.714 0.349
RESID 16 (G): C 177.771 177.771 173.812 3.959
RESID 16 (G): CA 44.094 44.094 44.218 -0.124
RESID 16 (G): H 8.006 8.006 7.625 0.381
RESID 17 (E): N 113.781 113.781 120.338 -6.557
RESID 17 (E): HA 4.119 4.119 3.760 0.358
RESID 17 (E): C 173.937 173.937 175.338 -1.401
RESID 17 (E): CA 57.281 57.281 57.399 -0.118
RESID 17 (E): CB 30.436 30.436 28.334 2.102
RESID 17 (E): H 8.134 8.134 8.665 -0.531
RESID 18 (N): N 116.660 116.660 112.515 4.145
RESID 18 (N): HA 4.941 4.941 4.709 0.232
RESID 18 (N): C 175.900 175.900 174.764 1.136
RESID 18 (N): CA 52.478 52.478 52.341 0.137
RESID 18 (N): CB 38.485 38.485 39.289 -0.804
RESID 18 (N): H 8.407 8.407 7.942 0.465
RESID 19 (V): N 118.323 118.323 120.967 -2.644
RESID 19 (V): HA 4.152 4.152 3.864 0.288
RESID 19 (V): C 177.655 177.655 174.836 2.819
RESID 19 (V): CA 61.877 61.877 62.497 -0.620
RESID 19 (V): CB 32.513 32.513 29.974 2.539
RESID 19 (V): H 6.855 6.855 7.883 -1.028
RESID 20 (T): N 111.636 111.636 115.887 -4.251
RESID 20 (T): HA 4.719 4.719 4.690 0.029
RESID 20 (T): C 175.266 175.266 175.029 0.237
RESID 20 (T): CA 58.698 58.698 59.863 -1.165
RESID 20 (T): CB 72.948 72.948 71.808 1.140
RESID 20 (T): H 7.328 7.328 8.028 -0.700
RESID 21 (I): N 122.147 122.147 123.409 -1.262
RESID 21 (I): HA 3.518 3.518 3.711 -0.193
RESID 21 (I): C 173.198 173.198 177.518 -4.320
RESID 21 (I): CA 65.772 65.772 65.667 0.105
RESID 21 (I): CB 37.583 37.583 37.766 -0.183
RESID 21 (I): H 9.074 9.074 8.703 0.371
RESID 22 (E): N 118.154 118.154 119.647 -1.493
RESID 22 (E): HA 3.986 3.986 4.057 -0.071
RESID 22 (E): C 171.799 171.799 178.124 -6.325
RESID 22 (E): CA 60.613 60.613 59.673 0.940
RESID 22 (E): CB 28.791 28.791 28.427 0.364
RESID 22 (E): H 8.814 8.814 8.652 0.162
RESID 23 (S): N 115.921 115.921 114.905 1.016
RESID 23 (S): HA 4.384 4.384 4.534 -0.150
RESID 23 (S): C 172.447 172.447 176.739 -4.292
RESID 23 (S): CA 61.239 61.239 60.898 0.341
RESID 23 (S): CB 62.838 62.838 63.351 -0.513
RESID 23 (S): H 8.236 8.236 8.170 0.066
RESID 24 (V): N 124.867 124.867 122.726 2.141
RESID 24 (V): HA 3.748 3.748 3.965 -0.217
RESID 24 (V): C 173.016 173.016 177.652 -4.636
RESID 24 (V): CA 67.254 67.254 65.825 1.429
RESID 24 (V): CB 31.533 31.533 31.346 0.187
RESID 24 (V): H 7.973 7.973 8.014 -0.041
RESID 25 (A): N 123.198 123.198 121.670 1.528
RESID 25 (A): HA 3.899 3.899 4.062 -0.163
RESID 25 (A): C 171.061 171.061 178.472 -7.411
RESID 25 (A): CA 55.695 55.695 54.971 0.724
RESID 25 (A): CB 17.738 17.738 18.460 -0.722
RESID 25 (A): H 8.695 8.695 8.468 0.227
RESID 26 (D): N 115.503 115.503 117.431 -1.928
RESID 26 (D): HA 4.323 4.323 4.466 -0.143
RESID 26 (D): C 173.108 173.108 178.200 -5.092
RESID 26 (D): CA 57.323 57.323 56.447 0.876
RESID 26 (D): CB 41.052 41.052 41.012 0.040
RESID 26 (D): H 8.312 8.312 8.095 0.217
RESID 27 (Y): N 119.224 119.224 118.669 0.555
RESID 27 (Y): HA 4.200 4.200 4.540 -0.340
RESID 27 (Y): C 172.908 172.908 176.355 -3.447
RESID 27 (Y): CA 61.016 61.016 59.002 2.014
RESID 27 (Y): CB 39.932 39.932 39.254 0.678
RESID 27 (Y): H 7.533 7.533 7.833 -0.300
RESID 28 (F): N 112.595 112.595 119.007 -6.412
RESID 28 (F): HA 4.330 4.330 4.053 0.277
RESID 28 (F): C 173.082 173.082 174.932 -1.850
RESID 28 (F): CA 61.784 61.784 55.392 6.392
RESID 28 (F): CB 40.003 40.003 38.232 1.771
RESID 28 (F): H 7.974 7.974 8.312 -0.338
RESID 29 (K): N 118.820 118.820 117.362 1.458
RESID 29 (K): HA 4.917 4.917 4.770 0.147
RESID 29 (K): C 173.682 173.682 176.637 -2.955
RESID 29 (K): CA 58.280 58.280 55.950 2.330
RESID 29 (K): CB 31.291 31.291 32.024 -0.733
RESID 29 (K): H 8.325 8.325 7.478 0.847
RESID 30 (Q): N 116.232 116.232 117.691 -1.459
RESID 30 (Q): HA 4.135 4.135 4.151 -0.016
RESID 30 (Q): C 173.790 173.790 176.570 -2.780
RESID 30 (Q): CA 57.546 57.546 57.305 0.241
RESID 30 (Q): CB 29.898 29.898 28.835 1.063
RESID 30 (Q): H 7.518 7.518 7.918 -0.400
RESID 31 (I): N 116.489 116.489 117.362 -0.873
RESID 31 (I): HA 4.239 4.239 3.737 0.502
RESID 31 (I): C 175.599 175.599 175.830 -0.231
RESID 31 (I): CA 58.221 58.221 61.414 -3.193
RESID 31 (I): CB 40.334 40.334 38.029 2.305
RESID 31 (I): H 7.809 7.809 7.828 -0.019
RESID 32 (G): N 107.416 107.416 106.442 0.974
RESID 32 (G): C 180.182 180.182 171.877 8.305
RESID 32 (G): CA 44.994 44.994 44.492 0.502
RESID 32 (G): H 7.344 7.344 7.249 0.095
RESID 33 (I): N 117.784 117.784 121.304 -3.520
RESID 33 (I): HA 4.089 4.089 4.468 -0.379
RESID 33 (I): C 173.301 173.301 175.222 -1.921
RESID 33 (I): CA 61.641 61.641 60.260 1.381
RESID 33 (I): CB 38.659 38.659 39.132 -0.472
RESID 33 (I): H 8.173 8.173 8.087 0.086
RESID 34 (I): N 131.781 131.781 129.153 2.628
RESID 34 (I): HA 3.787 3.787 4.370 -0.583
RESID 34 (I): C 174.663 174.663 176.409 -1.746
RESID 34 (I): CA 61.370 61.370 61.766 -0.396
RESID 34 (I): CB 37.995 37.995 38.221 -0.226
RESID 34 (I): H 8.687 8.687 9.047 -0.360
RESID 35 (K): N 130.372 130.372 129.373 0.999
RESID 35 (K): HA 4.084 4.084 4.339 -0.255
RESID 35 (K): C 175.376 175.376 176.480 -1.104
RESID 35 (K): CA 57.473 57.473 57.061 0.412
RESID 35 (K): CB 33.664 33.664 30.847 2.817
RESID 35 (K): H 8.680 8.680 8.765 -0.085
RESID 36 (T): N 118.312 118.312 118.531 -0.219
RESID 36 (T): HA 4.415 4.415 4.376 0.039
RESID 36 (T): C 176.394 176.394 174.223 2.171
RESID 36 (T): CA 61.340 61.340 62.795 -1.455
RESID 36 (T): CB 70.809 70.809 69.243 1.566
RESID 36 (T): H 8.456 8.456 8.085 0.371
RESID 37 (N): N 124.092 124.092 123.220 0.872
RESID 37 (N): HA 4.530 4.530 4.629 -0.099
RESID 37 (N): C 174.235 174.235 175.844 -1.609
RESID 37 (N): CA 53.064 53.064 53.765 -0.701
RESID 37 (N): CB 38.927 38.927 39.610 -0.683
RESID 37 (N): H 8.794 8.794 8.828 -0.034
RESID 38 (K): N 127.969 127.969 126.024 1.945
RESID 38 (K): HA 4.004 4.004 4.226 -0.222
RESID 38 (K): C 172.702 172.702 176.624 -3.922
RESID 38 (K): CA 58.458 58.458 58.699 -0.241
RESID 38 (K): CB 32.167 32.167 32.309 -0.142
RESID 38 (K): H 8.962 8.962 8.798 0.164
RESID 39 (K): N 117.413 117.413 117.585 -0.172
RESID 39 (K): HA 4.258 4.258 4.317 -0.059
RESID 39 (K): C 172.261 172.261 177.514 -5.253
RESID 39 (K): CA 58.319 58.319 58.351 -0.032
RESID 39 (K): CB 32.797 32.797 32.554 0.243
RESID 39 (K): H 8.314 8.314 8.043 0.271
RESID 40 (T): N 105.547 105.547 111.264 -5.717
RESID 40 (T): HA 4.465 4.465 4.540 -0.075
RESID 40 (T): C 174.021 174.021 175.285 -1.264
RESID 40 (T): CA 61.260 61.260 61.870 -0.610
RESID 40 (T): CB 70.997 70.997 69.379 1.618
RESID 40 (T): H 7.422 7.422 7.913 -0.491
RESID 41 (G): N 111.631 111.631 109.847 1.784
RESID 41 (G): C 176.727 176.727 173.437 3.290
RESID 41 (G): CA 45.730 45.730 45.819 -0.089
RESID 41 (G): H 8.644 8.644 8.240 0.404
RESID 42 (Q): N 118.894 118.894 117.681 1.213
RESID 42 (Q): HA 4.669 4.669 4.887 -0.218
RESID 42 (Q): C 177.178 177.178 173.593 3.585
RESID 42 (Q): CA 53.581 53.581 52.170 1.411
RESID 42 (Q): CB 29.230 29.230 29.890 -0.660
RESID 42 (Q): H 7.662 7.662 7.863 -0.201
RESID 43 (P): HA 4.595 4.595 4.352 0.243
RESID 43 (P): C 172.629 172.629 176.090 -3.461
RESID 43 (P): CA 62.822 62.822 63.654 -0.832
RESID 43 (P): CB 32.696 32.696 32.174 0.522
RESID 44 (M): N 124.162 124.162 121.042 3.120
RESID 44 (M): HA 4.432 4.432 4.746 -0.314
RESID 44 (M): C 176.474 176.474 174.584 1.890
RESID 44 (M): CA 55.419 55.419 54.036 1.383
RESID 44 (M): CB 30.555 30.555 34.809 -4.254
RESID 44 (M): H 8.874 8.874 8.162 0.712
RESID 45 (I): N 126.237 126.237 123.020 3.217
RESID 45 (I): HA 4.802 4.802 4.461 0.341
RESID 45 (I): C 176.415 176.415 174.246 2.169
RESID 45 (I): CA 59.216 59.216 60.135 -0.919
RESID 45 (I): CB 42.226 42.226 42.637 -0.411
RESID 45 (I): H 7.730 7.730 8.482 -0.752
RESID 46 (N): N 124.735 124.735 122.826 1.909
RESID 46 (N): HA 4.941 4.941 5.011 -0.070
RESID 46 (N): C 176.836 176.836 173.949 2.887
RESID 46 (N): CA 51.561 51.561 52.294 -0.733
RESID 46 (N): CB 40.470 40.470 40.850 -0.380
RESID 46 (N): H 8.384 8.384 8.875 -0.491
RESID 47 (L): N 122.487 122.487 121.067 1.420
RESID 47 (L): HA 4.715 4.715 4.623 0.092
RESID 47 (L): C 174.190 174.190 175.804 -1.614
RESID 47 (L): CA 53.332 53.332 54.245 -0.912
RESID 47 (L): CB 42.277 42.277 44.065 -1.788
RESID 47 (L): H 8.594 8.594 8.491 0.103
RESID 48 (Y): N 121.842 121.842 125.326 -3.484
RESID 48 (Y): HA 4.767 4.767 4.781 -0.014
RESID 48 (Y): C 173.649 173.649 175.154 -1.505
RESID 48 (Y): CA 57.894 57.894 56.851 1.043
RESID 48 (Y): CB 39.199 39.199 39.169 0.030
RESID 48 (Y): H 7.666 7.666 8.904 -1.238
RESID 49 (T): N 116.554 116.554 115.314 1.240
RESID 49 (T): HA 4.806 4.806 4.599 0.207
RESID 49 (T): C 176.654 176.654 173.855 2.799
RESID 49 (T): CA 60.693 60.693 59.384 1.309
RESID 49 (T): CB 71.437 71.437 70.724 0.713
RESID 49 (T): H 8.965 8.965 8.243 0.722
RESID 50 (D): N 123.826 123.826 121.773 2.053
RESID 50 (D): HA 4.624 4.624 4.542 0.082
RESID 50 (D): C 173.380 173.380 176.784 -3.404
RESID 50 (D): CA 54.088 54.088 54.775 -0.687
RESID 50 (D): CB 42.867 42.867 42.476 0.391
RESID 50 (D): H 8.939 8.939 8.767 0.172
RESID 51 (R): N 127.794 127.794 123.952 3.842
RESID 51 (R): HA 4.045 4.045 4.331 -0.286
RESID 51 (R): C 173.101 173.101 175.480 -2.379
RESID 51 (R): CA 58.562 58.562 56.262 2.300
RESID 51 (R): CB 30.167 30.167 28.985 1.182
RESID 51 (R): H 8.958 8.958 8.505 0.453
RESID 52 (E): N 117.542 117.542 120.281 -2.739
RESID 52 (E): HA 4.278 4.278 4.434 -0.156
RESID 52 (E): C 172.201 172.201 176.667 -4.466
RESID 52 (E): CA 58.524 58.524 57.260 1.264
RESID 52 (E): CB 30.278 30.278 30.322 -0.044
RESID 52 (E): H 8.561 8.561 8.224 0.337
RESID 53 (T): N 107.065 107.065 110.114 -3.049
RESID 53 (T): HA 4.436 4.436 4.475 -0.039
RESID 53 (T): C 173.851 173.851 175.418 -1.567
RESID 53 (T): CA 61.944 61.944 61.725 0.219
RESID 53 (T): CB 71.197 71.197 69.917 1.280
RESID 53 (T): H 8.087 8.087 7.866 0.221
RESID 54 (G): N 111.295 111.295 110.100 1.195
RESID 54 (G): C 176.747 176.747 175.052 1.695
RESID 54 (G): CA 45.703 45.703 44.709 0.994
RESID 54 (G): H 8.423 8.423 7.598 0.825
RESID 55 (K): N 119.673 119.673 121.372 -1.699
RESID 55 (K): HA 4.353 4.353 4.185 0.168
RESID 55 (K): C 173.854 173.854 176.200 -2.346
RESID 55 (K): CA 55.842 55.842 56.905 -1.063
RESID 55 (K): CB 33.821 33.821 33.047 0.774
RESID 55 (K): H 7.767 7.767 7.618 0.149
RESID 56 (L): N 122.426 122.426 119.829 2.597
RESID 56 (L): HA 4.356 4.356 4.387 -0.031
RESID 56 (L): C 172.534 172.534 176.805 -4.271
RESID 56 (L): CA 56.255 56.255 54.447 1.808
RESID 56 (L): CB 41.654 41.654 42.472 -0.818
RESID 56 (L): H 8.768 8.768 8.174 0.594
RESID 57 (K): N 118.264 118.264 121.741 -3.477
RESID 57 (K): HA 4.288 4.288 4.112 0.176
RESID 57 (K): C 173.648 173.648 177.549 -3.901
RESID 57 (K): CA 56.264 56.264 57.426 -1.163
RESID 57 (K): CB 34.062 34.062 32.961 1.101
RESID 57 (K): H 8.012 8.012 8.362 -0.350
RESID 58 (G): N 108.514 108.514 106.782 1.732
RESID 58 (G): C 177.876 177.876 172.763 5.113
RESID 58 (G): CA 46.364 46.364 45.130 1.234
RESID 58 (G): H 8.334 8.334 8.054 0.280
RESID 59 (E): N 116.119 116.119 118.957 -2.838
RESID 59 (E): HA 5.521 5.521 4.919 0.602
RESID 59 (E): C 173.860 173.860 173.825 0.035
RESID 59 (E): CA 53.025 53.025 55.497 -2.472
RESID 59 (E): CB 34.304 34.304 33.687 0.617
RESID 59 (E): H 7.202 7.202 7.566 -0.364
RESID 60 (A): N 123.607 123.607 126.284 -2.677
RESID 60 (A): HA 5.607 5.607 5.185 0.422
RESID 60 (A): C 173.923 173.923 175.077 -1.154
RESID 60 (A): CA 50.943 50.943 50.546 0.397
RESID 60 (A): CB 24.059 24.059 22.879 1.180
RESID 60 (A): H 8.930 8.930 9.000 -0.070
RESID 61 (T): N 108.384 108.384 112.295 -3.911
RESID 61 (T): HA 5.743 5.743 4.850 0.893
RESID 61 (T): C 176.172 176.172 173.124 3.048
RESID 61 (T): CA 59.625 59.625 60.075 -0.450
RESID 61 (T): CB 71.224 71.224 71.106 0.118
RESID 61 (T): H 8.452 8.452 8.661 -0.209
RESID 62 (V): N 120.200 120.200 124.524 -4.324
RESID 62 (V): HA 4.244 4.244 4.364 -0.120
RESID 62 (V): C 175.994 175.994 174.227 1.767
RESID 62 (V): CA 61.426 61.426 60.640 0.786
RESID 62 (V): CB 34.685 34.685 35.046 -0.361
RESID 62 (V): H 8.071 8.071 9.192 -1.121
RESID 63 (S): N 121.689 121.689 119.639 2.050
RESID 63 (S): HA 5.261 5.261 4.828 0.433
RESID 63 (S): C 177.943 177.943 173.638 4.305
RESID 63 (S): CA 57.662 57.662 56.780 0.882
RESID 63 (S): CB 64.427 64.427 64.395 0.032
RESID 63 (S): H 7.695 7.695 8.240 -0.545
RESID 64 (F): N 122.640 122.640 123.281 -0.641
RESID 64 (F): HA 4.854 4.854 4.894 -0.040
RESID 64 (F): C 174.605 174.605 175.926 -1.321
RESID 64 (F): CA 58.204 58.204 56.992 1.212
RESID 64 (F): CB 41.976 41.976 41.738 0.238
RESID 64 (F): H 9.025 9.025 8.987 0.038
RESID 65 (D): N 119.943 119.943 121.667 -1.724
RESID 65 (D): HA 4.435 4.435 4.643 -0.208
RESID 65 (D): C 174.396 174.396 175.896 -1.500
RESID 65 (D): CA 57.442 57.442 55.592 1.850
RESID 65 (D): CB 42.034 42.034 42.154 -0.120
RESID 65 (D): H 8.512 8.512 9.381 -0.869
RESID 66 (D): N 116.125 116.125 117.815 -1.690
RESID 66 (D): HA 5.399 5.399 5.047 0.352
RESID 66 (D): C 175.936 175.936 174.900 1.036
RESID 66 (D): CA 50.793 50.793 51.600 -0.807
RESID 66 (D): CB 42.919 42.919 43.242 -0.323
RESID 66 (D): H 8.323 8.323 7.748 0.575
RESID 67 (P): HA 4.450 4.450 4.425 0.025
RESID 67 (P): CA 66.924 66.924 66.316 0.608
RESID 67 (P): CB 29.830 29.830 30.512 -0.682
RESID 68 (P): HA 4.419 4.419 4.273 0.146
RESID 68 (P): C 171.345 171.345 179.065 -7.720
RESID 68 (P): CA 66.235 66.235 66.086 0.149
RESID 68 (P): CB 30.997 30.997 31.078 -0.081
RESID 69 (S): N 114.544 114.544 114.437 0.107
RESID 69 (S): HA 4.036 4.036 3.872 0.164
RESID 69 (S): C 176.535 176.535 176.099 0.436
RESID 69 (S): CA 61.837 61.837 61.218 0.619
RESID 69 (S): CB 62.773 62.773 62.220 0.553
RESID 69 (S): H 8.004 8.004 8.057 -0.053
RESID 70 (A): N 122.649 122.649 124.127 -1.478
RESID 70 (A): HA 3.593 3.593 4.202 -0.609
RESID 70 (A): C 172.686 172.686 179.378 -6.692
RESID 70 (A): CA 55.036 55.036 55.425 -0.389
RESID 70 (A): CB 17.864 17.864 18.282 -0.418
RESID 70 (A): H 7.383 7.383 7.704 -0.321
RESID 71 (K): N 116.308 116.308 119.785 -3.477
RESID 71 (K): HA 3.775 3.775 3.855 -0.080
RESID 71 (K): C 172.333 172.333 178.558 -6.225
RESID 71 (K): CA 59.002 59.002 58.259 0.743
RESID 71 (K): CB 32.442 32.442 31.885 0.557
RESID 71 (K): H 7.159 7.159 7.497 -0.338
RESID 72 (A): N 119.806 119.806 121.045 -1.239
RESID 72 (A): HA 4.166 4.166 4.051 0.115
RESID 72 (A): C 170.530 170.530 179.553 -9.023
RESID 72 (A): CA 54.715 54.715 54.758 -0.043
RESID 72 (A): CB 17.820 17.820 18.028 -0.208
RESID 72 (A): H 7.924 7.924 8.437 -0.513
RESID 73 (A): N 120.524 120.524 121.198 -0.674
RESID 73 (A): HA 4.279 4.279 3.841 0.438
RESID 73 (A): C 171.039 171.039 179.478 -8.439
RESID 73 (A): CA 55.379 55.379 55.059 0.320
RESID 73 (A): CB 19.131 19.131 18.750 0.381
RESID 73 (A): H 8.104 8.104 7.936 0.168
RESID 74 (I): N 119.875 119.875 117.934 1.941
RESID 74 (I): HA 3.414 3.414 4.076 -0.662
RESID 74 (I): C 172.435 172.435 177.421 -4.986
RESID 74 (I): CA 65.844 65.844 65.019 0.825
RESID 74 (I): CB 38.743 38.743 37.929 0.814
RESID 74 (I): H 7.574 7.574 7.966 -0.392
RESID 75 (D): N 117.867 117.867 118.108 -0.241
RESID 75 (D): HA 4.311 4.311 4.440 -0.129
RESID 75 (D): C 172.054 172.054 176.684 -4.630
RESID 75 (D): CA 57.161 57.161 56.453 0.708
RESID 75 (D): CB 40.531 40.531 41.114 -0.583
RESID 75 (D): H 7.937 7.937 8.078 -0.141
RESID 76 (W): N 117.313 117.313 120.746 -3.433
RESID 76 (W): HA 4.356 4.356 4.315 0.041
RESID 76 (W): C 173.272 173.272 176.581 -3.309
RESID 76 (W): CA 59.462 59.462 58.841 0.621
RESID 76 (W): CB 30.777 30.777 29.402 1.375
RESID 76 (W): H 8.475 8.475 7.243 1.232
RESID 77 (F): N 112.019 112.019 116.293 -4.274
RESID 77 (F): HA 4.648 4.648 4.622 0.026
RESID 77 (F): C 173.747 173.747 175.678 -1.931
RESID 77 (F): CA 59.921 59.921 60.090 -0.169
RESID 77 (F): CB 40.730 40.730 39.161 1.569
RESID 77 (F): H 8.488 8.488 7.837 0.651
RESID 78 (D): N 118.408 118.408 118.120 0.288
RESID 78 (D): HA 4.464 4.464 4.550 -0.086
RESID 78 (D): C 172.542 172.542 176.257 -3.715
RESID 78 (D): CA 58.690 58.690 55.176 3.514
RESID 78 (D): CB 41.886 41.886 39.769 2.117
RESID 78 (D): H 7.978 7.978 8.725 -0.747
RESID 79 (G): N 115.548 115.548 103.056 12.492
RESID 79 (G): C 175.680 175.680 173.672 2.008
RESID 79 (G): CA 46.072 46.072 45.054 1.018
RESID 79 (G): H 8.615 8.615 8.644 -0.029
RESID 80 (K): N 120.271 120.271 118.706 1.565
RESID 80 (K): HA 4.462 4.462 4.521 -0.059
RESID 80 (K): C 175.853 175.853 175.092 0.761
RESID 80 (K): CA 55.150 55.150 55.032 0.118
RESID 80 (K): CB 32.426 32.426 34.060 -1.634
RESID 80 (K): H 8.013 8.013 8.143 -0.130
RESID 81 (E): N 115.765 115.765 118.629 -2.864
RESID 81 (E): HA 4.698 4.698 5.350 -0.652
RESID 81 (E): C 173.263 173.263 175.737 -2.474
RESID 81 (E): CA 55.924 55.924 55.522 0.402
RESID 81 (E): CB 32.042 32.042 31.414 0.628
RESID 81 (E): H 8.201 8.201 8.459 -0.258
RESID 82 (F): N 127.080 127.080 125.936 1.144
RESID 82 (F): HA 4.496 4.496 4.608 -0.112
RESID 82 (F): C 175.349 175.349 175.026 0.323
RESID 82 (F): CA 56.716 56.716 55.963 0.753
RESID 82 (F): CB 41.994 41.994 40.385 1.609
RESID 82 (F): H 9.162 9.162 9.246 -0.084
RESID 83 (S): N 125.136 125.136 122.452 2.684
RESID 83 (S): HA 3.803 3.803 4.191 -0.388
RESID 83 (S): C 175.543 175.543 174.776 0.767
RESID 83 (S): CA 58.371 58.371 59.566 -1.195
RESID 83 (S): CB 62.519 62.519 62.637 -0.118
RESID 83 (S): H 9.193 9.193 9.257 -0.064
RESID 84 (G): N 103.581 103.581 105.601 -2.020
RESID 84 (G): C 177.188 177.188 173.190 3.998
RESID 84 (G): CA 45.052 45.052 45.146 -0.094
RESID 84 (G): H 8.446 8.446 8.367 0.079
RESID 85 (N): N 119.051 119.051 117.622 1.429
RESID 85 (N): HA 5.334 5.334 5.233 0.101
RESID 85 (N): C 178.020 178.020 172.443 5.577
RESID 85 (N): CA 50.471 50.471 50.721 -0.250
RESID 85 (N): CB 41.117 41.117 40.126 0.991
RESID 85 (N): H 7.762 7.762 7.829 -0.067
RESID 86 (P): HA 4.667 4.667 5.390 -0.723
RESID 86 (P): C 173.474 173.474 176.559 -3.085
RESID 86 (P): CA 62.710 62.710 62.339 0.371
RESID 86 (P): CB 31.870 31.870 32.274 -0.404
RESID 87 (I): N 117.270 117.270 117.620 -0.350
RESID 87 (I): HA 5.146 5.146 5.405 -0.259
RESID 87 (I): C 174.495 174.495 174.710 -0.215
RESID 87 (I): CA 59.491 59.491 58.401 1.090
RESID 87 (I): CB 41.671 41.671 42.601 -0.930
RESID 87 (I): H 8.469 8.469 7.856 0.613
RESID 88 (K): N 122.271 122.271 121.018 1.253
RESID 88 (K): HA 5.192 5.192 4.689 0.503
RESID 88 (K): C 174.393 174.393 174.969 -0.576
RESID 88 (K): CA 54.138 54.138 54.639 -0.501
RESID 88 (K): CB 35.049 35.049 33.637 1.412
RESID 88 (K): H 8.353 8.353 8.189 0.164
RESID 89 (V): N 125.661 125.661 126.373 -0.712
RESID 89 (V): HA 4.963 4.963 4.896 0.067
RESID 89 (V): C 177.160 177.160 175.751 1.409
RESID 89 (V): CA 61.361 61.361 62.041 -0.680
RESID 89 (V): CB 34.770 34.770 32.398 2.372
RESID 89 (V): H 9.414 9.414 8.689 0.725
RESID 90 (S): N 119.538 119.538 121.659 -2.121
RESID 90 (S): HA 4.710 4.710 4.815 -0.105
RESID 90 (S): C 176.533 176.533 173.314 3.219
RESID 90 (S): CA 56.936 56.936 56.344 0.592
RESID 90 (S): CB 66.470 66.470 65.567 0.903
RESID 90 (S): H 8.945 8.945 8.534 0.411
RESID 91 (F): N 120.115 120.115 121.124 -1.009
RESID 91 (F): HA 4.673 4.673 4.580 0.093
RESID 91 (F): C 173.349 173.349 175.292 -1.943
RESID 91 (F): CA 61.155 61.155 58.949 2.206
RESID 91 (F): CB 39.503 39.503 39.112 0.391
RESID 91 (F): H 8.919 8.919 8.665 0.254
RESID 92 (A): N 124.386 124.386 129.649 -5.263
RESID 92 (A): HA 4.356 4.356 4.372 -0.016
RESID 92 (A): C 172.984 172.984 176.213 -3.229
RESID 92 (A): CA 52.098 52.098 50.968 1.130
RESID 92 (A): CB 19.406 19.406 21.060 -1.654
RESID 92 (A): H 8.563 8.563 8.516 0.047
RESID 93 (T): N 116.073 116.073 113.926 2.147
RESID 93 (T): HA 4.208 4.208 4.428 -0.220
RESID 93 (T): C 176.032 176.032 174.165 1.867
RESID 93 (T): CA 62.255 62.255 61.748 0.507
RESID 93 (T): CB 69.708 69.708 69.466 0.242
RESID 93 (T): H 8.312 8.312 8.185 0.127
RESID 94 (R): N 124.359 124.359 126.870 -2.511
RESID 94 (R): HA 4.337 4.337 4.478 -0.141
RESID 94 (R): C 174.426 174.426 176.593 -2.167
RESID 94 (R): CA 56.055 56.055 55.460 0.595
RESID 94 (R): CB 30.911 30.911 31.053 -0.142
RESID 94 (R): H 8.493 8.493 8.830 -0.337
RESID 95 (R): N 122.515 122.515 118.397 4.118
RESID 95 (R): HA 4.228 4.228 3.858 0.370
RESID 95 (R): C 174.306 174.306 175.327 -1.021
RESID 95 (R): CA 56.142 56.142 57.989 -1.847
RESID 95 (R): CB 30.966 30.966 28.603 2.363
RESID 95 (R): H 8.343 8.343 8.190 0.153
RESID 96 (A): N 125.127 125.127 124.999 0.128
RESID 96 (A): HA 4.209 4.209 4.161 0.048
RESID 96 (A): C 173.226 173.226 176.298 -3.072
RESID 96 (A): CA 52.770 52.770 52.734 0.036
RESID 96 (A): CB 19.193 19.193 18.602 0.591
RESID 96 (A): H 8.402 8.402 8.127 0.275
RESID 97 (D): N 118.483 118.483 121.903 -3.420
RESID 97 (D): HA 4.498 4.498 4.831 -0.333
RESID 97 (D): C 174.302 174.302 174.419 -0.117
RESID 97 (D): CA 54.091 54.091 53.749 0.342
RESID 97 (D): CB 40.907 40.907 40.914 -0.007
RESID 97 (D): H 8.206 8.206 8.161 0.045
RESID 98 (F): N 120.321 120.321 122.515 -2.194
RESID 98 (F): HA 4.490 4.490 4.692 -0.202
RESID 98 (F): C 174.878 174.878 175.984 -1.106
RESID 98 (F): CA 58.160 58.160 58.224 -0.064
RESID 98 (F): CB 39.303 39.303 40.510 -1.207
RESID 98 (F): H 7.990 7.990 8.315 -0.325
RESID 99 (N): N 120.016 120.016 117.977 2.039
RESID 99 (N): HA 4.609 4.609 4.780 -0.171
RESID 99 (N): C 175.348 175.348 174.498 0.850
RESID 99 (N): CA 53.313 53.313 53.408 -0.095
RESID 99 (N): CB 38.727 38.727 38.991 -0.264
RESID 99 (N): H 8.336 8.336 8.405 -0.069
RESID 100 (R): N 121.374 121.374 120.008 1.366
RESID 100 (R): HA 4.273 4.273 4.718 -0.445
RESID 100 (R): C 173.627 173.627 176.779 -3.152
RESID 100 (R): CA 56.492 56.492 55.800 0.692
RESID 100 (R): CB 30.519 30.519 31.214 -0.695
RESID 100 (R): H 8.181 8.181 7.983 0.198
RESID 101 (G): N 109.586 109.586 106.385 3.201
RESID 101 (G): C 175.739 175.739 173.826 1.913
RESID 101 (G): CA 45.380 45.380 45.137 0.243
RESID 101 (G): H 8.413 8.413 8.576 -0.163
RESID 102 (G): N 108.692 108.692 109.732 -1.040
RESID 102 (G): C 176.286 176.286 174.399 1.887
RESID 102 (G): CA 45.338 45.338 44.985 0.353
RESID 102 (G): H 8.281 8.281 8.090 0.191
RESID 103 (G): N 108.844 108.844 109.359 -0.515
RESID 103 (G): C 175.798 175.798 174.598 1.200
RESID 103 (G): CA 45.346 45.346 44.988 0.358
RESID 103 (G): H 8.364 8.364 8.545 -0.181
RESID 104 (N): N 118.527 118.527 118.870 -0.343
RESID 104 (N): HA 4.718 4.718 4.881 -0.163
RESID 104 (N): C 174.547 174.547 175.445 -0.898
RESID 104 (N): CA 53.209 53.209 52.803 0.405
RESID 104 (N): CB 38.879 38.879 38.872 0.007
RESID 104 (N): H 8.438 8.438 8.618 -0.180
RESID 105 (G): N 109.166 109.166 109.954 -0.788
RESID 105 (G): C 176.074 176.074 173.940 2.134
RESID 105 (G): CA 45.602 45.602 45.037 0.565
RESID 105 (G): H 8.477 8.477 8.182 0.295
RESID 106 (R): N 120.341 120.341 122.910 -2.569
RESID 106 (R): HA 4.351 4.351 4.666 -0.315
RESID 106 (R): C 173.491 173.491 176.555 -3.064
RESID 106 (R): CA 56.227 56.227 55.754 0.473
RESID 106 (R): CB 30.629 30.629 31.706 -1.077
RESID 106 (R): H 8.244 8.244 7.736 0.508
RESID 107 (G): N 109.856 109.856 112.393 -2.537
RESID 107 (G): C 175.834 175.834 174.789 1.045
RESID 107 (G): CA 45.441 45.441 44.948 0.493
RESID 107 (G): H 8.522 8.522 8.665 -0.143
N HA C CA CB H
RESID 3 (D): -2.528 -0.063 -0.914 1.162 1.044 -0.321
RESID 4 (N): 2.799 0.116 -0.495 0.334 -0.242 0.895
RESID 5 (S): -2.602 -0.139 2.217 1.206 -0.446 0.041
RESID 6 (D): 0.339 -0.268 0.833 -0.536 -1.396 -0.076
RESID 7 (N): 1.128 -0.003 0.289 -0.595 0.069 -0.278
RESID 8 (N): 1.918 0.309 0.317 -1.709 0.046 -0.098
RESID 9 (T): 3.433 0.971 2.817 -1.191 3.287 0.894
RESID 10 (I): -4.769 -0.132 2.839 0.456 -1.773 0.007
RESID 11 (F): 3.552 0.301 3.674 0.930 1.167 0.783
RESID 12 (V): 3.027 0.588 2.039 -0.071 3.127 0.004
RESID 13 (Q): -4.438 0.414 -0.016 0.017 4.304 0.857
RESID 14 (G): -3.404 ----- 2.013 0.467 ----- -0.646
RESID 15 (L): -4.754 0.265 -2.149 0.319 1.833 0.432
RESID 16 (G): 0.349 ----- 3.959 -0.124 ----- 0.381
RESID 17 (E): -6.557 0.358 -1.401 -0.118 2.102 -0.531
RESID 18 (N): 4.145 0.232 1.136 0.137 -0.804 0.465
RESID 19 (V): -2.644 0.288 2.819 -0.620 2.539 -1.028
RESID 20 (T): -4.251 0.029 0.237 -1.165 1.140 -0.700
RESID 21 (I): -1.262 -0.193 -4.320 0.105 -0.183 0.371
RESID 22 (E): -1.493 -0.071 -6.325 0.940 0.364 0.162
RESID 23 (S): 1.016 -0.150 -4.292 0.341 -0.513 0.066
RESID 24 (V): 2.141 -0.217 -4.636 1.429 0.187 -0.041
RESID 25 (A): 1.528 -0.163 -7.411 0.724 -0.722 0.227
RESID 26 (D): -1.928 -0.143 -5.092 0.876 0.040 0.217
RESID 27 (Y): 0.555 -0.340 -3.447 2.014 0.678 -0.300
RESID 28 (F): -6.412 0.277 -1.850 6.392 1.771 -0.338
RESID 29 (K): 1.458 0.147 -2.955 2.330 -0.733 0.847
RESID 30 (Q): -1.459 -0.016 -2.780 0.241 1.063 -0.400
RESID 31 (I): -0.873 0.502 -0.231 -3.193 2.305 -0.019
RESID 32 (G): 0.974 ----- 8.305 0.502 ----- 0.095
RESID 33 (I): -3.520 -0.379 -1.921 1.381 -0.472 0.086
RESID 34 (I): 2.628 -0.583 -1.746 -0.396 -0.226 -0.360
RESID 35 (K): 0.999 -0.255 -1.104 0.412 2.817 -0.085
RESID 36 (T): -0.219 0.039 2.171 -1.455 1.566 0.371
RESID 37 (N): 0.872 -0.099 -1.609 -0.701 -0.683 -0.034
RESID 38 (K): 1.945 -0.222 -3.922 -0.241 -0.142 0.164
RESID 39 (K): -0.172 -0.059 -5.253 -0.032 0.243 0.271
RESID 40 (T): -5.717 -0.075 -1.264 -0.610 1.618 -0.491
RESID 41 (G): 1.784 ----- 3.290 -0.089 ----- 0.404
RESID 42 (Q): 1.213 -0.218 3.585 1.411 -0.660 -0.201
RESID 43 (P): ----- 0.243 -3.461 -0.832 0.522 -----
RESID 44 (M): 3.120 -0.314 1.890 1.383 -4.254 0.712
RESID 45 (I): 3.217 0.341 2.169 -0.919 -0.411 -0.752
RESID 46 (N): 1.909 -0.070 2.887 -0.733 -0.380 -0.491
RESID 47 (L): 1.420 0.092 -1.614 -0.912 -1.788 0.103
RESID 48 (Y): -3.484 -0.014 -1.505 1.043 0.030 -1.238
RESID 49 (T): 1.240 0.207 2.799 1.309 0.713 0.722
RESID 50 (D): 2.053 0.082 -3.404 -0.687 0.391 0.172
RESID 51 (R): 3.842 -0.286 -2.379 2.300 1.182 0.453
RESID 52 (E): -2.739 -0.156 -4.466 1.264 -0.044 0.337
RESID 53 (T): -3.049 -0.039 -1.567 0.219 1.280 0.221
RESID 54 (G): 1.195 ----- 1.695 0.994 ----- 0.825
RESID 55 (K): -1.699 0.168 -2.346 -1.063 0.774 0.149
RESID 56 (L): 2.597 -0.031 -4.271 1.808 -0.818 0.594
RESID 57 (K): -3.477 0.176 -3.901 -1.163 1.101 -0.350
RESID 58 (G): 1.732 ----- 5.113 1.234 ----- 0.280
RESID 59 (E): -2.838 0.602 0.035 -2.472 0.617 -0.364
RESID 60 (A): -2.677 0.422 -1.154 0.397 1.180 -0.070
RESID 61 (T): -3.911 0.893 3.048 -0.450 0.118 -0.209
RESID 62 (V): -4.324 -0.120 1.767 0.786 -0.361 -1.121
RESID 63 (S): 2.050 0.433 4.305 0.882 0.032 -0.545
RESID 64 (F): -0.641 -0.040 -1.321 1.212 0.238 0.038
RESID 65 (D): -1.724 -0.208 -1.500 1.850 -0.120 -0.869
RESID 66 (D): -1.690 0.352 1.036 -0.807 -0.323 0.575
RESID 67 (P): ----- 0.025 ----- 0.608 -0.682 -----
RESID 68 (P): ----- 0.146 -7.720 0.149 -0.081 -----
RESID 69 (S): 0.107 0.164 0.436 0.619 0.553 -0.053
RESID 70 (A): -1.478 -0.609 -6.692 -0.389 -0.418 -0.321
RESID 71 (K): -3.477 -0.080 -6.225 0.743 0.557 -0.338
RESID 72 (A): -1.239 0.115 -9.023 -0.043 -0.208 -0.513
RESID 73 (A): -0.674 0.438 -8.439 0.320 0.381 0.168
RESID 74 (I): 1.941 -0.662 -4.986 0.825 0.814 -0.392
RESID 75 (D): -0.241 -0.129 -4.630 0.708 -0.583 -0.141
RESID 76 (W): -3.433 0.041 -3.309 0.621 1.375 1.232
RESID 77 (F): -4.274 0.026 -1.931 -0.169 1.569 0.651
RESID 78 (D): 0.288 -0.086 -3.715 3.514 2.117 -0.747
RESID 79 (G): 12.492 ----- 2.008 1.018 ----- -0.029
RESID 80 (K): 1.565 -0.059 0.761 0.118 -1.634 -0.130
RESID 81 (E): -2.864 -0.652 -2.474 0.402 0.628 -0.258
RESID 82 (F): 1.144 -0.112 0.323 0.753 1.609 -0.084
RESID 83 (S): 2.684 -0.388 0.767 -1.195 -0.118 -0.064
RESID 84 (G): -2.020 ----- 3.998 -0.094 ----- 0.079
RESID 85 (N): 1.429 0.101 5.577 -0.250 0.991 -0.067
RESID 86 (P): ----- -0.723 -3.085 0.371 -0.404 -----
RESID 87 (I): -0.350 -0.259 -0.215 1.090 -0.930 0.613
RESID 88 (K): 1.253 0.503 -0.576 -0.501 1.412 0.164
RESID 89 (V): -0.712 0.067 1.409 -0.680 2.372 0.725
RESID 90 (S): -2.121 -0.105 3.219 0.592 0.903 0.411
RESID 91 (F): -1.009 0.093 -1.943 2.206 0.391 0.254
RESID 92 (A): -5.263 -0.016 -3.229 1.130 -1.654 0.047
RESID 93 (T): 2.147 -0.220 1.867 0.507 0.242 0.127
RESID 94 (R): -2.511 -0.141 -2.167 0.595 -0.142 -0.337
RESID 95 (R): 4.118 0.370 -1.021 -1.847 2.363 0.153
RESID 96 (A): 0.128 0.048 -3.072 0.036 0.591 0.275
RESID 97 (D): -3.420 -0.333 -0.117 0.342 -0.007 0.045
RESID 98 (F): -2.194 -0.202 -1.106 -0.064 -1.207 -0.325
RESID 99 (N): 2.039 -0.171 0.850 -0.095 -0.264 -0.069
RESID 100 (R): 1.366 -0.445 -3.152 0.692 -0.695 0.198
RESID 101 (G): 3.201 ----- 1.913 0.243 ----- -0.163
RESID 102 (G): -1.040 ----- 1.887 0.353 ----- 0.191
RESID 103 (G): -0.515 ----- 1.200 0.358 ----- -0.181
RESID 104 (N): -0.343 -0.163 -0.898 0.405 0.007 -0.180
RESID 105 (G): -0.788 ----- 2.134 0.565 ----- 0.295
RESID 106 (R): -2.569 -0.315 -3.064 0.473 -1.077 0.508
RESID 107 (G): -2.537 ----- 1.045 0.493 ----- -0.143
DATA CS_STAT_INFO N RMS: 2.891 ppm Count: 102 Average Difference: 0.360 +/- 2.883 ppm
DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 114 Average Difference: -0.042 +/- 0.311 ppm
DATA CS_STAT_INFO C RMS: 3.305 ppm Count: 105 Average Difference: 0.784 +/- 3.226 ppm
DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 106 Average Difference: -0.316 +/- 1.167 ppm
DATA CS_STAT_INFO CB RMS: 1.306 ppm Count: 93 Average Difference: -0.356 +/- 1.263 ppm
DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 102 Average Difference: -0.030 +/- 0.459 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 118.813 2.879
RESID 2 (Q): HA 4.266 4.266 4.047 0.219
RESID 2 (Q): C 175.248 175.248 174.797 0.451
RESID 2 (Q): CA 55.996 55.996 56.196 -0.200
RESID 2 (Q): CB 29.639 29.639 28.530 1.109
RESID 2 (Q): H 8.621 8.621 8.353 0.268
RESID 3 (D): N 121.801 121.801 122.760 -0.959
RESID 3 (D): HA 4.568 4.568 4.707 -0.139
RESID 3 (D): C 174.336 174.336 175.712 -1.376
RESID 3 (D): CA 54.062 54.062 53.196 0.866
RESID 3 (D): CB 41.071 41.071 40.569 0.502
RESID 3 (D): H 8.436 8.436 8.729 -0.293
RESID 4 (N): N 120.292 120.292 119.253 1.039
RESID 4 (N): HA 4.637 4.637 5.289 -0.652
RESID 4 (N): C 174.415 174.415 175.117 -0.702
RESID 4 (N): CA 53.861 53.861 53.097 0.764
RESID 4 (N): CB 38.534 38.534 38.129 0.405
RESID 4 (N): H 8.528 8.528 7.798 0.730
RESID 5 (S): N 117.091 117.091 115.943 1.148
RESID 5 (S): HA 4.163 4.163 4.401 -0.238
RESID 5 (S): C 176.370 176.370 175.091 1.279
RESID 5 (S): CA 60.846 60.846 60.467 0.379
RESID 5 (S): CB 63.136 63.136 63.920 -0.784
RESID 5 (S): H 8.470 8.470 8.065 0.405
RESID 6 (D): N 119.436 119.436 117.989 1.447
RESID 6 (D): HA 4.695 4.695 4.786 -0.091
RESID 6 (D): C 175.048 175.048 175.200 -0.152
RESID 6 (D): CA 53.094 53.094 53.106 -0.012
RESID 6 (D): CB 40.935 40.935 41.526 -0.591
RESID 6 (D): H 8.218 8.218 8.558 -0.340
RESID 7 (N): N 119.696 119.696 116.972 2.724
RESID 7 (N): HA 4.628 4.628 4.784 -0.156
RESID 7 (N): C 176.539 176.539 174.839 1.700
RESID 7 (N): CA 53.158 53.158 53.900 -0.742
RESID 7 (N): CB 38.859 38.859 39.416 -0.557
RESID 7 (N): H 7.734 7.734 8.120 -0.386
RESID 8 (N): N 119.436 119.436 116.514 2.922
RESID 8 (N): HA 4.868 4.868 4.699 0.169
RESID 8 (N): C 175.327 175.327 174.329 0.998
RESID 8 (N): CA 53.204 53.204 53.855 -0.651
RESID 8 (N): CB 38.495 38.495 39.269 -0.774
RESID 8 (N): H 8.350 8.350 8.715 -0.365
RESID 9 (T): N 118.650 118.650 117.763 0.887
RESID 9 (T): HA 5.557 5.557 4.739 0.818
RESID 9 (T): C 177.117 177.117 173.438 3.679
RESID 9 (T): CA 62.314 62.314 62.833 -0.519
RESID 9 (T): CB 71.225 71.225 68.689 2.536
RESID 9 (T): H 8.428 8.428 7.930 0.498
RESID 10 (I): N 118.556 118.556 121.222 -2.666
RESID 10 (I): HA 5.165 5.165 4.410 0.755
RESID 10 (I): C 176.837 176.837 173.760 3.077
RESID 10 (I): CA 59.298 59.298 59.706 -0.408
RESID 10 (I): CB 39.880 39.880 39.546 0.334
RESID 10 (I): H 8.770 8.770 8.503 0.267
RESID 11 (F): N 123.798 123.798 118.926 4.872
RESID 11 (F): HA 5.420 5.420 5.210 0.210
RESID 11 (F): C 177.066 177.066 175.416 1.650
RESID 11 (F): CA 55.362 55.362 56.337 -0.975
RESID 11 (F): CB 41.868 41.868 40.866 1.002
RESID 11 (F): H 9.548 9.548 8.376 1.172
RESID 12 (V): N 127.993 127.993 123.288 4.705
RESID 12 (V): HA 4.958 4.958 4.627 0.331
RESID 12 (V): C 176.965 176.965 175.274 1.691
RESID 12 (V): CA 59.835 59.835 61.357 -1.522
RESID 12 (V): CB 34.800 34.800 32.197 2.603
RESID 12 (V): H 8.940 8.940 9.281 -0.341
RESID 13 (Q): N 122.289 122.289 126.233 -3.944
RESID 13 (Q): HA 4.779 4.779 5.098 -0.319
RESID 13 (Q): C 175.631 175.631 176.386 -0.755
RESID 13 (Q): CA 54.110 54.110 53.954 0.156
RESID 13 (Q): CB 34.132 34.132 30.591 3.541
RESID 13 (Q): H 8.747 8.747 8.155 0.592
RESID 14 (G): N 109.212 109.212 111.824 -2.612
RESID 14 (G): C 175.436 175.436 173.777 1.659
RESID 14 (G): CA 45.430 45.430 45.051 0.379
RESID 14 (G): H 8.236 8.236 9.222 -0.986
RESID 15 (L): N 117.824 117.824 120.969 -3.145
RESID 15 (L): HA 3.706 3.706 4.026 -0.320
RESID 15 (L): C 174.111 174.111 178.121 -4.010
RESID 15 (L): CA 55.718 55.718 56.550 -0.832
RESID 15 (L): CB 42.433 42.433 41.614 0.819
RESID 15 (L): H 8.442 8.442 7.473 0.969
RESID 16 (G): N 105.063 105.063 106.105 -1.042
RESID 16 (G): C 177.771 177.771 174.145 3.626
RESID 16 (G): CA 44.094 44.094 45.121 -1.028
RESID 16 (G): H 8.006 8.006 7.992 0.014
RESID 17 (E): N 113.781 113.781 121.700 -7.919
RESID 17 (E): HA 4.119 4.119 4.528 -0.409
RESID 17 (E): C 173.937 173.937 174.853 -0.916
RESID 17 (E): CA 57.281 57.281 55.669 1.612
RESID 17 (E): CB 30.436 30.436 30.103 0.333
RESID 17 (E): H 8.134 8.134 8.513 -0.379
RESID 18 (N): N 116.660 116.660 116.009 0.651
RESID 18 (N): HA 4.941 4.941 4.574 0.367
RESID 18 (N): C 175.900 175.900 174.403 1.497
RESID 18 (N): CA 52.478 52.478 52.099 0.379
RESID 18 (N): CB 38.485 38.485 38.542 -0.057
RESID 18 (N): H 8.407 8.407 7.796 0.611
RESID 19 (V): N 118.323 118.323 122.430 -4.107
RESID 19 (V): HA 4.152 4.152 4.048 0.104
RESID 19 (V): C 177.655 177.655 175.433 2.222
RESID 19 (V): CA 61.877 61.877 62.813 -0.937
RESID 19 (V): CB 32.513 32.513 29.323 3.190
RESID 19 (V): H 6.855 6.855 8.015 -1.160
RESID 20 (T): N 111.636 111.636 116.566 -4.930
RESID 20 (T): HA 4.719 4.719 4.571 0.148
RESID 20 (T): C 175.266 175.266 174.858 0.408
RESID 20 (T): CA 58.698 58.698 60.197 -1.500
RESID 20 (T): CB 72.948 72.948 72.112 0.836
RESID 20 (T): H 7.328 7.328 7.822 -0.494
RESID 21 (I): N 122.147 122.147 123.548 -1.401
RESID 21 (I): HA 3.518 3.518 3.705 -0.187
RESID 21 (I): C 173.198 173.198 177.440 -4.242
RESID 21 (I): CA 65.772 65.772 65.038 0.734
RESID 21 (I): CB 37.583 37.583 37.693 -0.110
RESID 21 (I): H 9.074 9.074 8.669 0.405
RESID 22 (E): N 118.154 118.154 119.927 -1.773
RESID 22 (E): HA 3.986 3.986 4.024 -0.038
RESID 22 (E): C 171.799 171.799 178.488 -6.689
RESID 22 (E): CA 60.613 60.613 59.621 0.992
RESID 22 (E): CB 28.791 28.791 28.368 0.423
RESID 22 (E): H 8.814 8.814 8.372 0.442
RESID 23 (S): N 115.921 115.921 114.694 1.227
RESID 23 (S): HA 4.384 4.384 4.290 0.094
RESID 23 (S): C 172.447 172.447 176.491 -4.044
RESID 23 (S): CA 61.239 61.239 61.786 -0.547
RESID 23 (S): CB 62.838 62.838 62.828 0.010
RESID 23 (S): H 8.236 8.236 8.226 0.010
RESID 24 (V): N 124.867 124.867 121.120 3.747
RESID 24 (V): HA 3.748 3.748 4.173 -0.425
RESID 24 (V): C 173.016 173.016 177.630 -4.614
RESID 24 (V): CA 67.254 67.254 66.186 1.068
RESID 24 (V): CB 31.533 31.533 31.823 -0.290
RESID 24 (V): H 7.973 7.973 7.810 0.163
RESID 25 (A): N 123.198 123.198 121.577 1.621
RESID 25 (A): HA 3.899 3.899 4.046 -0.147
RESID 25 (A): C 171.061 171.061 178.614 -7.553
RESID 25 (A): CA 55.695 55.695 54.821 0.874
RESID 25 (A): CB 17.738 17.738 18.337 -0.599
RESID 25 (A): H 8.695 8.695 8.429 0.266
RESID 26 (D): N 115.503 115.503 118.115 -2.612
RESID 26 (D): HA 4.323 4.323 4.545 -0.222
RESID 26 (D): C 173.108 173.108 178.166 -5.058
RESID 26 (D): CA 57.323 57.323 56.545 0.778
RESID 26 (D): CB 41.052 41.052 41.388 -0.336
RESID 26 (D): H 8.312 8.312 8.280 0.032
RESID 27 (Y): N 119.224 119.224 118.441 0.783
RESID 27 (Y): HA 4.200 4.200 4.623 -0.423
RESID 27 (Y): C 172.908 172.908 176.227 -3.319
RESID 27 (Y): CA 61.016 61.016 58.556 2.460
RESID 27 (Y): CB 39.932 39.932 39.357 0.575
RESID 27 (Y): H 7.533 7.533 7.911 -0.378
RESID 28 (F): N 112.595 112.595 120.226 -7.631
RESID 28 (F): HA 4.330 4.330 4.083 0.247
RESID 28 (F): C 173.082 173.082 174.829 -1.747
RESID 28 (F): CA 61.784 61.784 55.871 5.913
RESID 28 (F): CB 40.003 40.003 38.452 1.551
RESID 28 (F): H 7.974 7.974 8.177 -0.203
RESID 29 (K): N 118.820 118.820 117.373 1.447
RESID 29 (K): HA 4.917 4.917 4.886 0.031
RESID 29 (K): C 173.682 173.682 176.586 -2.904
RESID 29 (K): CA 58.280 58.280 55.826 2.454
RESID 29 (K): CB 31.291 31.291 32.540 -1.249
RESID 29 (K): H 8.325 8.325 7.945 0.380
RESID 30 (Q): N 116.232 116.232 118.603 -2.371
RESID 30 (Q): HA 4.135 4.135 4.294 -0.159
RESID 30 (Q): C 173.790 173.790 177.066 -3.276
RESID 30 (Q): CA 57.546 57.546 57.937 -0.391
RESID 30 (Q): CB 29.898 29.898 29.170 0.728
RESID 30 (Q): H 7.518 7.518 8.212 -0.694
RESID 31 (I): N 116.489 116.489 117.543 -1.054
RESID 31 (I): HA 4.239 4.239 4.051 0.188
RESID 31 (I): C 175.599 175.599 175.631 -0.032
RESID 31 (I): CA 58.221 58.221 62.093 -3.873
RESID 31 (I): CB 40.334 40.334 38.713 1.621
RESID 31 (I): H 7.809 7.809 8.528 -0.719
RESID 32 (G): N 107.416 107.416 104.545 2.871
RESID 32 (G): C 180.182 180.182 172.605 7.577
RESID 32 (G): CA 44.994 44.994 44.741 0.253
RESID 32 (G): H 7.344 7.344 7.788 -0.444
RESID 33 (I): N 117.784 117.784 120.780 -2.996
RESID 33 (I): HA 4.089 4.089 4.475 -0.386
RESID 33 (I): C 173.301 173.301 175.058 -1.757
RESID 33 (I): CA 61.641 61.641 60.687 0.954
RESID 33 (I): CB 38.659 38.659 39.640 -0.981
RESID 33 (I): H 8.173 8.173 8.482 -0.309
RESID 34 (I): N 131.781 131.781 126.385 5.396
RESID 34 (I): HA 3.787 3.787 4.109 -0.322
RESID 34 (I): C 174.663 174.663 175.611 -0.948
RESID 34 (I): CA 61.370 61.370 59.315 2.055
RESID 34 (I): CB 37.995 37.995 38.893 -0.898
RESID 34 (I): H 8.687 8.687 8.416 0.271
RESID 35 (K): N 130.372 130.372 127.475 2.897
RESID 35 (K): HA 4.084 4.084 4.040 0.044
RESID 35 (K): C 175.376 175.376 176.512 -1.136
RESID 35 (K): CA 57.473 57.473 57.206 0.267
RESID 35 (K): CB 33.664 33.664 31.638 2.026
RESID 35 (K): H 8.680 8.680 8.615 0.065
RESID 36 (T): N 118.312 118.312 120.725 -2.413
RESID 36 (T): HA 4.415 4.415 4.248 0.167
RESID 36 (T): C 176.394 176.394 173.977 2.417
RESID 36 (T): CA 61.340 61.340 64.018 -2.678
RESID 36 (T): CB 70.809 70.809 69.525 1.284
RESID 36 (T): H 8.456 8.456 8.643 -0.187
RESID 37 (N): N 124.092 124.092 120.850 3.242
RESID 37 (N): HA 4.530 4.530 4.859 -0.329
RESID 37 (N): C 174.235 174.235 176.067 -1.832
RESID 37 (N): CA 53.064 53.064 51.739 1.325
RESID 37 (N): CB 38.927 38.927 40.758 -1.831
RESID 37 (N): H 8.794 8.794 8.882 -0.088
RESID 38 (K): N 127.969 127.969 125.132 2.837
RESID 38 (K): HA 4.004 4.004 4.185 -0.181
RESID 38 (K): C 172.702 172.702 176.988 -4.286
RESID 38 (K): CA 58.458 58.458 58.120 0.338
RESID 38 (K): CB 32.167 32.167 31.919 0.248
RESID 38 (K): H 8.962 8.962 8.762 0.200
RESID 39 (K): N 117.413 117.413 118.357 -0.944
RESID 39 (K): HA 4.258 4.258 4.287 -0.029
RESID 39 (K): C 172.261 172.261 177.213 -4.952
RESID 39 (K): CA 58.319 58.319 58.310 0.008
RESID 39 (K): CB 32.797 32.797 33.293 -0.496
RESID 39 (K): H 8.314 8.314 8.362 -0.048
RESID 40 (T): N 105.547 105.547 108.033 -2.486
RESID 40 (T): HA 4.465 4.465 4.503 -0.038
RESID 40 (T): C 174.021 174.021 175.931 -1.910
RESID 40 (T): CA 61.260 61.260 61.500 -0.240
RESID 40 (T): CB 70.997 70.997 70.507 0.490
RESID 40 (T): H 7.422 7.422 7.525 -0.103
RESID 41 (G): N 111.631 111.631 111.884 -0.253
RESID 41 (G): C 176.727 176.727 173.709 3.018
RESID 41 (G): CA 45.730 45.730 45.419 0.311
RESID 41 (G): H 8.644 8.644 8.718 -0.074
RESID 42 (Q): N 118.894 118.894 117.649 1.245
RESID 42 (Q): HA 4.669 4.669 4.835 -0.166
RESID 42 (Q): C 177.178 177.178 173.258 3.920
RESID 42 (Q): CA 53.581 53.581 52.109 1.472
RESID 42 (Q): CB 29.230 29.230 28.627 0.603
RESID 42 (Q): H 7.662 7.662 7.657 0.005
RESID 43 (P): HA 4.595 4.595 4.321 0.274
RESID 43 (P): C 172.629 172.629 176.375 -3.746
RESID 43 (P): CA 62.822 62.822 63.816 -0.994
RESID 43 (P): CB 32.696 32.696 32.061 0.635
RESID 44 (M): N 124.162 124.162 121.805 2.357
RESID 44 (M): HA 4.432 4.432 4.523 -0.091
RESID 44 (M): C 176.474 176.474 174.942 1.532
RESID 44 (M): CA 55.419 55.419 55.156 0.263
RESID 44 (M): CB 30.555 30.555 34.417 -3.862
RESID 44 (M): H 8.874 8.874 8.470 0.404
RESID 45 (I): N 126.237 126.237 121.779 4.458
RESID 45 (I): HA 4.802 4.802 4.563 0.239
RESID 45 (I): C 176.415 176.415 174.188 2.227
RESID 45 (I): CA 59.216 59.216 59.698 -0.482
RESID 45 (I): CB 42.226 42.226 42.671 -0.445
RESID 45 (I): H 7.730 7.730 8.246 -0.516
RESID 46 (N): N 124.735 124.735 124.011 0.724
RESID 46 (N): HA 4.941 4.941 4.877 0.064
RESID 46 (N): C 176.836 176.836 173.313 3.523
RESID 46 (N): CA 51.561 51.561 51.775 -0.214
RESID 46 (N): CB 40.470 40.470 40.183 0.287
RESID 46 (N): H 8.384 8.384 8.351 0.033
RESID 47 (L): N 122.487 122.487 124.983 -2.496
RESID 47 (L): HA 4.715 4.715 4.723 -0.008
RESID 47 (L): C 174.190 174.190 176.440 -2.250
RESID 47 (L): CA 53.332 53.332 54.118 -0.786
RESID 47 (L): CB 42.277 42.277 42.987 -0.710
RESID 47 (L): H 8.594 8.594 8.406 0.188
RESID 48 (Y): N 121.842 121.842 125.564 -3.722
RESID 48 (Y): HA 4.767 4.767 4.816 -0.049
RESID 48 (Y): C 173.649 173.649 174.664 -1.015
RESID 48 (Y): CA 57.894 57.894 56.807 1.087
RESID 48 (Y): CB 39.199 39.199 37.446 1.753
RESID 48 (Y): H 7.666 7.666 9.175 -1.509
RESID 49 (T): N 116.554 116.554 113.231 3.323
RESID 49 (T): HA 4.806 4.806 4.681 0.125
RESID 49 (T): C 176.654 176.654 172.910 3.744
RESID 49 (T): CA 60.693 60.693 59.583 1.110
RESID 49 (T): CB 71.437 71.437 71.530 -0.093
RESID 49 (T): H 8.965 8.965 7.811 1.154
RESID 50 (D): N 123.826 123.826 119.938 3.888
RESID 50 (D): HA 4.624 4.624 4.589 0.035
RESID 50 (D): C 173.380 173.380 175.625 -2.245
RESID 50 (D): CA 54.088 54.088 53.775 0.313
RESID 50 (D): CB 42.867 42.867 42.090 0.777
RESID 50 (D): H 8.939 8.939 8.659 0.280
RESID 51 (R): N 127.794 127.794 120.282 7.512
RESID 51 (R): HA 4.045 4.045 4.347 -0.302
RESID 51 (R): C 173.101 173.101 175.926 -2.825
RESID 51 (R): CA 58.562 58.562 56.940 1.622
RESID 51 (R): CB 30.167 30.167 31.222 -1.055
RESID 51 (R): H 8.958 8.958 8.424 0.534
RESID 52 (E): N 117.542 117.542 115.425 2.117
RESID 52 (E): HA 4.278 4.278 4.511 -0.233
RESID 52 (E): C 172.201 172.201 175.099 -2.898
RESID 52 (E): CA 58.524 58.524 56.666 1.859
RESID 52 (E): CB 30.278 30.278 30.134 0.144
RESID 52 (E): H 8.561 8.561 7.911 0.650
RESID 53 (T): N 107.065 107.065 112.368 -5.303
RESID 53 (T): HA 4.436 4.436 4.527 -0.091
RESID 53 (T): C 173.851 173.851 174.868 -1.017
RESID 53 (T): CA 61.944 61.944 63.879 -1.935
RESID 53 (T): CB 71.197 71.197 69.855 1.342
RESID 53 (T): H 8.087 8.087 8.269 -0.182
RESID 54 (G): N 111.295 111.295 108.599 2.696
RESID 54 (G): C 176.747 176.747 174.728 2.019
RESID 54 (G): CA 45.703 45.703 45.059 0.644
RESID 54 (G): H 8.423 8.423 7.997 0.426
RESID 55 (K): N 119.673 119.673 120.794 -1.121
RESID 55 (K): HA 4.353 4.353 4.232 0.121
RESID 55 (K): C 173.854 173.854 177.018 -3.164
RESID 55 (K): CA 55.842 55.842 57.238 -1.396
RESID 55 (K): CB 33.821 33.821 32.856 0.965
RESID 55 (K): H 7.767 7.767 7.892 -0.125
RESID 56 (L): N 122.426 122.426 119.584 2.842
RESID 56 (L): HA 4.356 4.356 4.149 0.207
RESID 56 (L): C 172.534 172.534 176.572 -4.038
RESID 56 (L): CA 56.255 56.255 55.379 0.876
RESID 56 (L): CB 41.654 41.654 42.060 -0.406
RESID 56 (L): H 8.768 8.768 8.113 0.655
RESID 57 (K): N 118.264 118.264 123.818 -5.554
RESID 57 (K): HA 4.288 4.288 4.421 -0.133
RESID 57 (K): C 173.648 173.648 177.107 -3.459
RESID 57 (K): CA 56.264 56.264 55.580 0.684
RESID 57 (K): CB 34.062 34.062 33.171 0.891
RESID 57 (K): H 8.012 8.012 8.495 -0.483
RESID 58 (G): N 108.514 108.514 107.909 0.605
RESID 58 (G): C 177.876 177.876 173.199 4.677
RESID 58 (G): CA 46.364 46.364 45.540 0.824
RESID 58 (G): H 8.334 8.334 8.499 -0.165
RESID 59 (E): N 116.119 116.119 119.059 -2.940
RESID 59 (E): HA 5.521 5.521 5.222 0.299
RESID 59 (E): C 173.860 173.860 174.192 -0.332
RESID 59 (E): CA 53.025 53.025 55.477 -2.452
RESID 59 (E): CB 34.304 34.304 33.935 0.369
RESID 59 (E): H 7.202 7.202 7.730 -0.528
RESID 60 (A): N 123.607 123.607 126.510 -2.903
RESID 60 (A): HA 5.607 5.607 5.596 0.011
RESID 60 (A): C 173.923 173.923 175.632 -1.709
RESID 60 (A): CA 50.943 50.943 50.199 0.744
RESID 60 (A): CB 24.059 24.059 23.407 0.652
RESID 60 (A): H 8.930 8.930 9.325 -0.395
RESID 61 (T): N 108.384 108.384 113.081 -4.697
RESID 61 (T): HA 5.743 5.743 4.997 0.746
RESID 61 (T): C 176.172 176.172 173.583 2.589
RESID 61 (T): CA 59.625 59.625 60.053 -0.428
RESID 61 (T): CB 71.224 71.224 70.298 0.926
RESID 61 (T): H 8.452 8.452 8.534 -0.082
RESID 62 (V): N 120.200 120.200 127.627 -7.427
RESID 62 (V): HA 4.244 4.244 4.037 0.207
RESID 62 (V): C 175.994 175.994 174.606 1.388
RESID 62 (V): CA 61.426 61.426 61.031 0.395
RESID 62 (V): CB 34.685 34.685 32.198 2.487
RESID 62 (V): H 8.071 8.071 8.688 -0.617
RESID 63 (S): N 121.689 121.689 123.543 -1.854
RESID 63 (S): HA 5.261 5.261 4.653 0.608
RESID 63 (S): C 177.943 177.943 173.253 4.690
RESID 63 (S): CA 57.662 57.662 58.763 -1.101
RESID 63 (S): CB 64.427 64.427 64.139 0.288
RESID 63 (S): H 7.695 7.695 8.085 -0.390
RESID 64 (F): N 122.640 122.640 120.231 2.409
RESID 64 (F): HA 4.854 4.854 4.946 -0.092
RESID 64 (F): C 174.605 174.605 175.503 -0.898
RESID 64 (F): CA 58.204 58.204 57.429 0.775
RESID 64 (F): CB 41.976 41.976 43.170 -1.194
RESID 64 (F): H 9.025 9.025 7.909 1.116
RESID 65 (D): N 119.943 119.943 122.550 -2.607
RESID 65 (D): HA 4.435 4.435 4.560 -0.125
RESID 65 (D): C 174.396 174.396 176.320 -1.924
RESID 65 (D): CA 57.442 57.442 56.531 0.911
RESID 65 (D): CB 42.034 42.034 41.652 0.382
RESID 65 (D): H 8.512 8.512 8.733 -0.221
RESID 66 (D): N 116.125 116.125 119.106 -2.981
RESID 66 (D): HA 5.399 5.399 5.127 0.272
RESID 66 (D): C 175.936 175.936 174.867 1.069
RESID 66 (D): CA 50.793 50.793 51.258 -0.465
RESID 66 (D): CB 42.919 42.919 42.712 0.207
RESID 66 (D): H 8.323 8.323 8.041 0.282
RESID 67 (P): HA 4.450 4.450 4.395 0.055
RESID 67 (P): CA 66.924 66.924 66.364 0.560
RESID 67 (P): CB 29.830 29.830 30.547 -0.717
RESID 68 (P): HA 4.419 4.419 4.219 0.200
RESID 68 (P): C 171.345 171.345 179.041 -7.696
RESID 68 (P): CA 66.235 66.235 65.874 0.361
RESID 68 (P): CB 30.997 30.997 30.996 0.001
RESID 69 (S): N 114.544 114.544 114.299 0.245
RESID 69 (S): HA 4.036 4.036 3.859 0.177
RESID 69 (S): C 176.535 176.535 175.792 0.743
RESID 69 (S): CA 61.837 61.837 61.713 0.124
RESID 69 (S): CB 62.773 62.773 62.637 0.136
RESID 69 (S): H 8.004 8.004 8.204 -0.200
RESID 70 (A): N 122.649 122.649 122.067 0.582
RESID 70 (A): HA 3.593 3.593 3.411 0.182
RESID 70 (A): C 172.686 172.686 179.026 -6.340
RESID 70 (A): CA 55.036 55.036 55.109 -0.073
RESID 70 (A): CB 17.864 17.864 18.005 -0.141
RESID 70 (A): H 7.383 7.383 7.381 0.002
RESID 71 (K): N 116.308 116.308 119.661 -3.353
RESID 71 (K): HA 3.775 3.775 3.320 0.455
RESID 71 (K): C 172.333 172.333 178.322 -5.989
RESID 71 (K): CA 59.002 59.002 58.039 0.963
RESID 71 (K): CB 32.442 32.442 31.408 1.034
RESID 71 (K): H 7.159 7.159 7.169 -0.010
RESID 72 (A): N 119.806 119.806 120.656 -0.850
RESID 72 (A): HA 4.166 4.166 3.937 0.229
RESID 72 (A): C 170.530 170.530 179.462 -8.932
RESID 72 (A): CA 54.715 54.715 54.839 -0.124
RESID 72 (A): CB 17.820 17.820 18.013 -0.193
RESID 72 (A): H 7.924 7.924 7.835 0.089
RESID 73 (A): N 120.524 120.524 120.721 -0.197
RESID 73 (A): HA 4.279 4.279 4.085 0.194
RESID 73 (A): C 171.039 171.039 179.384 -8.345
RESID 73 (A): CA 55.379 55.379 55.137 0.242
RESID 73 (A): CB 19.131 19.131 18.801 0.330
RESID 73 (A): H 8.104 8.104 7.673 0.431
RESID 74 (I): N 119.875 119.875 118.236 1.639
RESID 74 (I): HA 3.414 3.414 3.791 -0.377
RESID 74 (I): C 172.435 172.435 177.575 -5.140
RESID 74 (I): CA 65.844 65.844 64.793 1.051
RESID 74 (I): CB 38.743 38.743 37.554 1.189
RESID 74 (I): H 7.574 7.574 7.269 0.305
RESID 75 (D): N 117.867 117.867 118.502 -0.635
RESID 75 (D): HA 4.311 4.311 4.434 -0.123
RESID 75 (D): C 172.054 172.054 176.487 -4.433
RESID 75 (D): CA 57.161 57.161 56.497 0.664
RESID 75 (D): CB 40.531 40.531 41.432 -0.902
RESID 75 (D): H 7.937 7.937 7.976 -0.039
RESID 76 (W): N 117.313 117.313 120.272 -2.959
RESID 76 (W): HA 4.356 4.356 4.412 -0.056
RESID 76 (W): C 173.272 173.272 176.528 -3.256
RESID 76 (W): CA 59.462 59.462 58.370 1.093
RESID 76 (W): CB 30.777 30.777 29.466 1.311
RESID 76 (W): H 8.475 8.475 7.451 1.024
RESID 77 (F): N 112.019 112.019 116.727 -4.708
RESID 77 (F): HA 4.648 4.648 3.874 0.774
RESID 77 (F): C 173.747 173.747 175.639 -1.892
RESID 77 (F): CA 59.921 59.921 59.825 0.096
RESID 77 (F): CB 40.730 40.730 38.215 2.515
RESID 77 (F): H 8.488 8.488 7.105 1.383
RESID 78 (D): N 118.408 118.408 117.788 0.620
RESID 78 (D): HA 4.464 4.464 4.378 0.086
RESID 78 (D): C 172.542 172.542 176.946 -4.404
RESID 78 (D): CA 58.690 58.690 54.726 3.964
RESID 78 (D): CB 41.886 41.886 39.300 2.586
RESID 78 (D): H 7.978 7.978 8.367 -0.389
RESID 79 (G): N 115.548 115.548 104.650 10.898
RESID 79 (G): C 175.680 175.680 174.023 1.657
RESID 79 (G): CA 46.072 46.072 44.768 1.304
RESID 79 (G): H 8.615 8.615 8.381 0.234
RESID 80 (K): N 120.271 120.271 119.832 0.439
RESID 80 (K): HA 4.462 4.462 4.411 0.051
RESID 80 (K): C 175.853 175.853 176.148 -0.295
RESID 80 (K): CA 55.150 55.150 55.428 -0.278
RESID 80 (K): CB 32.426 32.426 33.203 -0.777
RESID 80 (K): H 8.013 8.013 7.891 0.122
RESID 81 (E): N 115.765 115.765 117.268 -1.503
RESID 81 (E): HA 4.698 4.698 5.255 -0.557
RESID 81 (E): C 173.263 173.263 175.940 -2.677
RESID 81 (E): CA 55.924 55.924 55.319 0.605
RESID 81 (E): CB 32.042 32.042 31.961 0.081
RESID 81 (E): H 8.201 8.201 8.317 -0.116
RESID 82 (F): N 127.080 127.080 123.151 3.929
RESID 82 (F): HA 4.496 4.496 4.588 -0.092
RESID 82 (F): C 175.349 175.349 175.289 0.060
RESID 82 (F): CA 56.716 56.716 56.411 0.305
RESID 82 (F): CB 41.994 41.994 40.694 1.300
RESID 82 (F): H 9.162 9.162 9.059 0.103
RESID 83 (S): N 125.136 125.136 121.651 3.485
RESID 83 (S): HA 3.803 3.803 4.143 -0.340
RESID 83 (S): C 175.543 175.543 174.964 0.579
RESID 83 (S): CA 58.371 58.371 59.094 -0.723
RESID 83 (S): CB 62.519 62.519 62.395 0.124
RESID 83 (S): H 9.193 9.193 9.200 -0.007
RESID 84 (G): N 103.581 103.581 105.919 -2.338
RESID 84 (G): C 177.188 177.188 173.167 4.021
RESID 84 (G): CA 45.052 45.052 44.826 0.226
RESID 84 (G): H 8.446 8.446 8.428 0.018
RESID 85 (N): N 119.051 119.051 118.263 0.788
RESID 85 (N): HA 5.334 5.334 5.182 0.152
RESID 85 (N): C 178.020 178.020 172.573 5.447
RESID 85 (N): CA 50.471 50.471 50.753 -0.282
RESID 85 (N): CB 41.117 41.117 40.888 0.229
RESID 85 (N): H 7.762 7.762 8.156 -0.394
RESID 86 (P): HA 4.667 4.667 5.429 -0.762
RESID 86 (P): C 173.474 173.474 176.408 -2.934
RESID 86 (P): CA 62.710 62.710 62.320 0.390
RESID 86 (P): CB 31.870 31.870 32.406 -0.536
RESID 87 (I): N 117.270 117.270 117.458 -0.188
RESID 87 (I): HA 5.146 5.146 5.411 -0.265
RESID 87 (I): C 174.495 174.495 174.642 -0.147
RESID 87 (I): CA 59.491 59.491 58.618 0.873
RESID 87 (I): CB 41.671 41.671 42.176 -0.505
RESID 87 (I): H 8.469 8.469 8.282 0.187
RESID 88 (K): N 122.271 122.271 124.211 -1.940
RESID 88 (K): HA 5.192 5.192 4.781 0.411
RESID 88 (K): C 174.393 174.393 175.580 -1.187
RESID 88 (K): CA 54.138 54.138 54.404 -0.266
RESID 88 (K): CB 35.049 35.049 33.309 1.740
RESID 88 (K): H 8.353 8.353 8.294 0.059
RESID 89 (V): N 125.661 125.661 126.772 -1.111
RESID 89 (V): HA 4.963 4.963 4.565 0.398
RESID 89 (V): C 177.160 177.160 175.854 1.306
RESID 89 (V): CA 61.361 61.361 62.599 -1.238
RESID 89 (V): CB 34.770 34.770 32.608 2.162
RESID 89 (V): H 9.414 9.414 8.673 0.741
RESID 90 (S): N 119.538 119.538 121.053 -1.515
RESID 90 (S): HA 4.710 4.710 4.777 -0.067
RESID 90 (S): C 176.533 176.533 173.644 2.889
RESID 90 (S): CA 56.936 56.936 57.677 -0.741
RESID 90 (S): CB 66.470 66.470 65.591 0.880
RESID 90 (S): H 8.945 8.945 8.170 0.775
RESID 91 (F): N 120.115 120.115 121.790 -1.675
RESID 91 (F): HA 4.673 4.673 4.676 -0.003
RESID 91 (F): C 173.349 173.349 175.837 -2.488
RESID 91 (F): CA 61.155 61.155 57.372 3.783
RESID 91 (F): CB 39.503 39.503 39.493 0.010
RESID 91 (F): H 8.919 8.919 9.000 -0.081
RESID 92 (A): N 124.386 124.386 119.795 4.591
RESID 92 (A): HA 4.356 4.356 4.225 0.131
RESID 92 (A): C 172.984 172.984 176.415 -3.431
RESID 92 (A): CA 52.098 52.098 53.104 -1.006
RESID 92 (A): CB 19.406 19.406 16.919 2.487
RESID 92 (A): H 8.563 8.563 8.346 0.217
RESID 93 (T): N 116.073 116.073 109.500 6.573
RESID 93 (T): HA 4.208 4.208 4.716 -0.508
RESID 93 (T): C 176.032 176.032 174.634 1.398
RESID 93 (T): CA 62.255 62.255 60.516 1.739
RESID 93 (T): CB 69.708 69.708 70.664 -0.956
RESID 93 (T): H 8.312 8.312 7.753 0.559
RESID 94 (R): N 124.359 124.359 119.245 5.114
RESID 94 (R): HA 4.337 4.337 4.122 0.215
RESID 94 (R): C 174.426 174.426 175.770 -1.344
RESID 94 (R): CA 56.055 56.055 56.980 -0.925
RESID 94 (R): CB 30.911 30.911 29.843 1.068
RESID 94 (R): H 8.493 8.493 8.649 -0.156
RESID 95 (R): N 122.515 122.515 118.049 4.466
RESID 95 (R): HA 4.228 4.228 4.088 0.140
RESID 95 (R): C 174.306 174.306 175.223 -0.917
RESID 95 (R): CA 56.142 56.142 55.904 0.238
RESID 95 (R): CB 30.966 30.966 27.133 3.833
RESID 95 (R): H 8.343 8.343 8.317 0.026
RESID 96 (A): N 125.127 125.127 124.111 1.016
RESID 96 (A): HA 4.209 4.209 4.134 0.075
RESID 96 (A): C 173.226 173.226 178.895 -5.669
RESID 96 (A): CA 52.770 52.770 52.935 -0.165
RESID 96 (A): CB 19.193 19.193 19.563 -0.370
RESID 96 (A): H 8.402 8.402 8.124 0.278
RESID 97 (D): N 118.483 118.483 116.797 1.686
RESID 97 (D): HA 4.498 4.498 4.351 0.147
RESID 97 (D): C 174.302 174.302 175.990 -1.688
RESID 97 (D): CA 54.091 54.091 56.510 -2.419
RESID 97 (D): CB 40.907 40.907 40.646 0.261
RESID 97 (D): H 8.206 8.206 8.699 -0.493
RESID 98 (F): N 120.321 120.321 118.392 1.929
RESID 98 (F): HA 4.490 4.490 4.171 0.319
RESID 98 (F): C 174.878 174.878 174.280 0.598
RESID 98 (F): CA 58.160 58.160 58.468 -0.308
RESID 98 (F): CB 39.303 39.303 37.708 1.595
RESID 98 (F): H 7.990 7.990 8.129 -0.139
RESID 99 (N): N 120.016 120.016 117.067 2.949
RESID 99 (N): HA 4.609 4.609 4.463 0.146
RESID 99 (N): C 175.348 175.348 174.779 0.569
RESID 99 (N): CA 53.313 53.313 54.607 -1.294
RESID 99 (N): CB 38.727 38.727 38.317 0.410
RESID 99 (N): H 8.336 8.336 8.391 -0.055
RESID 100 (R): N 121.374 121.374 121.093 0.281
RESID 100 (R): HA 4.273 4.273 4.444 -0.171
RESID 100 (R): C 173.627 173.627 175.499 -1.872
RESID 100 (R): CA 56.492 56.492 56.815 -0.322
RESID 100 (R): CB 30.519 30.519 29.894 0.625
RESID 100 (R): H 8.181 8.181 8.595 -0.414
RESID 101 (G): N 109.586 109.586 111.472 -1.886
RESID 101 (G): C 175.739 175.739 174.105 1.634
RESID 101 (G): CA 45.380 45.380 45.110 0.270
RESID 101 (G): H 8.413 8.413 8.486 -0.073
RESID 102 (G): N 108.692 108.692 108.874 -0.182
RESID 102 (G): C 176.286 176.286 173.681 2.605
RESID 102 (G): CA 45.338 45.338 44.575 0.763
RESID 102 (G): H 8.281 8.281 8.344 -0.063
RESID 103 (G): N 108.844 108.844 106.675 2.169
RESID 103 (G): C 175.798 175.798 172.901 2.897
RESID 103 (G): CA 45.346 45.346 44.786 0.560
RESID 103 (G): H 8.364 8.364 8.159 0.205
RESID 104 (N): N 118.527 118.527 117.241 1.286
RESID 104 (N): HA 4.718 4.718 4.595 0.123
RESID 104 (N): C 174.547 174.547 174.975 -0.428
RESID 104 (N): CA 53.209 53.209 53.618 -0.409
RESID 104 (N): CB 38.879 38.879 38.942 -0.063
RESID 104 (N): H 8.438 8.438 8.617 -0.179
RESID 105 (G): N 109.166 109.166 109.605 -0.439
RESID 105 (G): C 176.074 176.074 173.901 2.173
RESID 105 (G): CA 45.602 45.602 45.410 0.192
RESID 105 (G): H 8.477 8.477 8.501 -0.024
RESID 106 (R): N 120.341 120.341 123.020 -2.679
RESID 106 (R): HA 4.351 4.351 4.502 -0.151
RESID 106 (R): C 173.491 173.491 176.512 -3.021
RESID 106 (R): CA 56.227 56.227 55.520 0.707
RESID 106 (R): CB 30.629 30.629 31.916 -1.287
RESID 106 (R): H 8.244 8.244 8.107 0.137
RESID 107 (G): N 109.856 109.856 109.437 0.419
RESID 107 (G): C 175.834 175.834 174.256 1.578
RESID 107 (G): CA 45.441 45.441 45.328 0.113
RESID 107 (G): H 8.522 8.522 9.120 -0.598
N HA C CA CB H
RESID 3 (D): -0.959 -0.139 -1.376 0.866 0.502 -0.293
RESID 4 (N): 1.039 -0.652 -0.702 0.764 0.405 0.730
RESID 5 (S): 1.148 -0.238 1.279 0.379 -0.784 0.405
RESID 6 (D): 1.447 -0.091 -0.152 -0.012 -0.591 -0.340
RESID 7 (N): 2.724 -0.156 1.700 -0.742 -0.557 -0.386
RESID 8 (N): 2.922 0.169 0.998 -0.651 -0.774 -0.365
RESID 9 (T): 0.887 0.818 3.679 -0.519 2.536 0.498
RESID 10 (I): -2.666 0.755 3.077 -0.408 0.334 0.267
RESID 11 (F): 4.872 0.210 1.650 -0.975 1.002 1.172
RESID 12 (V): 4.705 0.331 1.691 -1.522 2.603 -0.341
RESID 13 (Q): -3.944 -0.319 -0.755 0.156 3.541 0.592
RESID 14 (G): -2.612 ----- 1.659 0.379 ----- -0.986
RESID 15 (L): -3.145 -0.320 -4.010 -0.832 0.819 0.969
RESID 16 (G): -1.042 ----- 3.626 -1.028 ----- 0.014
RESID 17 (E): -7.919 -0.409 -0.916 1.612 0.333 -0.379
RESID 18 (N): 0.651 0.367 1.497 0.379 -0.057 0.611
RESID 19 (V): -4.107 0.104 2.222 -0.937 3.190 -1.160
RESID 20 (T): -4.930 0.148 0.408 -1.500 0.836 -0.494
RESID 21 (I): -1.401 -0.187 -4.242 0.734 -0.110 0.405
RESID 22 (E): -1.773 -0.038 -6.689 0.992 0.423 0.442
RESID 23 (S): 1.227 0.094 -4.044 -0.547 0.010 0.010
RESID 24 (V): 3.747 -0.425 -4.614 1.068 -0.290 0.163
RESID 25 (A): 1.621 -0.147 -7.553 0.874 -0.599 0.266
RESID 26 (D): -2.612 -0.222 -5.058 0.778 -0.336 0.032
RESID 27 (Y): 0.783 -0.423 -3.319 2.460 0.575 -0.378
RESID 28 (F): -7.631 0.247 -1.747 5.913 1.551 -0.203
RESID 29 (K): 1.447 0.031 -2.904 2.454 -1.249 0.380
RESID 30 (Q): -2.371 -0.159 -3.276 -0.391 0.728 -0.694
RESID 31 (I): -1.054 0.188 -0.032 -3.873 1.621 -0.719
RESID 32 (G): 2.871 ----- 7.577 0.253 ----- -0.444
RESID 33 (I): -2.996 -0.386 -1.757 0.954 -0.981 -0.309
RESID 34 (I): 5.396 -0.322 -0.948 2.055 -0.898 0.271
RESID 35 (K): 2.897 0.044 -1.136 0.267 2.026 0.065
RESID 36 (T): -2.413 0.167 2.417 -2.678 1.284 -0.187
RESID 37 (N): 3.242 -0.329 -1.832 1.325 -1.831 -0.088
RESID 38 (K): 2.837 -0.181 -4.286 0.338 0.248 0.200
RESID 39 (K): -0.944 -0.029 -4.952 0.008 -0.496 -0.048
RESID 40 (T): -2.486 -0.038 -1.910 -0.240 0.490 -0.103
RESID 41 (G): -0.253 ----- 3.018 0.311 ----- -0.074
RESID 42 (Q): 1.245 -0.166 3.920 1.472 0.603 0.005
RESID 43 (P): ----- 0.274 -3.746 -0.994 0.635 -----
RESID 44 (M): 2.357 -0.091 1.532 0.263 -3.862 0.404
RESID 45 (I): 4.458 0.239 2.227 -0.482 -0.445 -0.516
RESID 46 (N): 0.724 0.064 3.523 -0.214 0.287 0.033
RESID 47 (L): -2.496 -0.008 -2.250 -0.786 -0.710 0.188
RESID 48 (Y): -3.722 -0.049 -1.015 1.087 1.753 -1.509
RESID 49 (T): 3.323 0.125 3.744 1.110 -0.093 1.154
RESID 50 (D): 3.888 0.035 -2.245 0.313 0.777 0.280
RESID 51 (R): 7.512 -0.302 -2.825 1.622 -1.055 0.534
RESID 52 (E): 2.117 -0.233 -2.898 1.859 0.144 0.650
RESID 53 (T): -5.303 -0.091 -1.017 -1.935 1.342 -0.182
RESID 54 (G): 2.696 ----- 2.019 0.644 ----- 0.426
RESID 55 (K): -1.121 0.121 -3.164 -1.396 0.965 -0.125
RESID 56 (L): 2.842 0.207 -4.038 0.876 -0.406 0.655
RESID 57 (K): -5.554 -0.133 -3.459 0.684 0.891 -0.483
RESID 58 (G): 0.605 ----- 4.677 0.824 ----- -0.165
RESID 59 (E): -2.940 0.299 -0.332 -2.452 0.369 -0.528
RESID 60 (A): -2.903 0.011 -1.709 0.744 0.652 -0.395
RESID 61 (T): -4.697 0.746 2.589 -0.428 0.926 -0.082
RESID 62 (V): -7.427 0.207 1.388 0.395 2.487 -0.617
RESID 63 (S): -1.854 0.608 4.690 -1.101 0.288 -0.390
RESID 64 (F): 2.409 -0.092 -0.898 0.775 -1.194 1.116
RESID 65 (D): -2.607 -0.125 -1.924 0.911 0.382 -0.221
RESID 66 (D): -2.981 0.272 1.069 -0.465 0.207 0.282
RESID 67 (P): ----- 0.055 ----- 0.560 -0.717 -----
RESID 68 (P): ----- 0.200 -7.696 0.361 0.001 -----
RESID 69 (S): 0.245 0.177 0.743 0.124 0.136 -0.200
RESID 70 (A): 0.582 0.182 -6.340 -0.073 -0.141 0.002
RESID 71 (K): -3.353 0.455 -5.989 0.963 1.034 -0.010
RESID 72 (A): -0.850 0.229 -8.932 -0.124 -0.193 0.089
RESID 73 (A): -0.197 0.194 -8.345 0.242 0.330 0.431
RESID 74 (I): 1.639 -0.377 -5.140 1.051 1.189 0.305
RESID 75 (D): -0.635 -0.123 -4.433 0.664 -0.902 -0.039
RESID 76 (W): -2.959 -0.056 -3.256 1.093 1.311 1.024
RESID 77 (F): -4.708 0.774 -1.892 0.096 2.515 1.383
RESID 78 (D): 0.620 0.086 -4.404 3.964 2.586 -0.389
RESID 79 (G): 10.898 ----- 1.657 1.304 ----- 0.234
RESID 80 (K): 0.439 0.051 -0.295 -0.278 -0.777 0.122
RESID 81 (E): -1.503 -0.557 -2.677 0.605 0.081 -0.116
RESID 82 (F): 3.929 -0.092 0.060 0.305 1.300 0.103
RESID 83 (S): 3.485 -0.340 0.579 -0.723 0.124 -0.007
RESID 84 (G): -2.338 ----- 4.021 0.226 ----- 0.018
RESID 85 (N): 0.788 0.152 5.447 -0.282 0.229 -0.394
RESID 86 (P): ----- -0.762 -2.934 0.390 -0.536 -----
RESID 87 (I): -0.188 -0.265 -0.147 0.873 -0.505 0.187
RESID 88 (K): -1.940 0.411 -1.187 -0.266 1.740 0.059
RESID 89 (V): -1.111 0.398 1.306 -1.238 2.162 0.741
RESID 90 (S): -1.515 -0.067 2.889 -0.741 0.880 0.775
RESID 91 (F): -1.675 -0.003 -2.488 3.783 0.010 -0.081
RESID 92 (A): 4.591 0.131 -3.431 -1.006 2.487 0.217
RESID 93 (T): 6.573 -0.508 1.398 1.739 -0.956 0.559
RESID 94 (R): 5.114 0.215 -1.344 -0.925 1.068 -0.156
RESID 95 (R): 4.466 0.140 -0.917 0.238 3.833 0.026
RESID 96 (A): 1.016 0.075 -5.669 -0.165 -0.370 0.278
RESID 97 (D): 1.686 0.147 -1.688 -2.419 0.261 -0.493
RESID 98 (F): 1.929 0.319 0.598 -0.308 1.595 -0.139
RESID 99 (N): 2.949 0.146 0.569 -1.294 0.410 -0.055
RESID 100 (R): 0.281 -0.171 -1.872 -0.322 0.625 -0.414
RESID 101 (G): -1.886 ----- 1.634 0.270 ----- -0.073
RESID 102 (G): -0.182 ----- 2.605 0.763 ----- -0.063
RESID 103 (G): 2.169 ----- 2.897 0.560 ----- 0.205
RESID 104 (N): 1.286 0.123 -0.428 -0.409 -0.063 -0.179
RESID 105 (G): -0.439 ----- 2.173 0.192 ----- -0.024
RESID 106 (R): -2.679 -0.151 -3.021 0.707 -1.287 0.137
RESID 107 (G): 0.419 ----- 1.578 0.113 ----- -0.598
DATA CS_STAT_INFO N RMS: 3.270 ppm Count: 102 Average Difference: -0.094 +/- 3.285 ppm
DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 114 Average Difference: -0.035 +/- 0.308 ppm
DATA CS_STAT_INFO C RMS: 3.315 ppm Count: 105 Average Difference: 0.817 +/- 3.228 ppm
DATA CS_STAT_INFO CA RMS: 1.303 ppm Count: 106 Average Difference: -0.209 +/- 1.292 ppm
DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 93 Average Difference: -0.441 +/- 1.215 ppm
DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 102 Average Difference: -0.037 +/- 0.487 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 119.563 2.129
RESID 2 (Q): HA 4.266 4.266 4.113 0.153
RESID 2 (Q): C 175.248 175.248 174.621 0.627
RESID 2 (Q): CA 55.996 55.996 56.280 -0.284
RESID 2 (Q): CB 29.639 29.639 28.017 1.621
RESID 2 (Q): H 8.621 8.621 8.260 0.361
RESID 3 (D): N 121.801 121.801 117.288 4.513
RESID 3 (D): HA 4.568 4.568 4.620 -0.052
RESID 3 (D): C 174.336 174.336 176.140 -1.804
RESID 3 (D): CA 54.062 54.062 53.163 0.899
RESID 3 (D): CB 41.071 41.071 40.763 0.308
RESID 3 (D): H 8.436 8.436 8.471 -0.035
RESID 4 (N): N 120.292 120.292 117.936 2.356
RESID 4 (N): HA 4.637 4.637 4.779 -0.142
RESID 4 (N): C 174.415 174.415 175.816 -1.401
RESID 4 (N): CA 53.861 53.861 52.862 0.999
RESID 4 (N): CB 38.534 38.534 38.434 0.100
RESID 4 (N): H 8.528 8.528 8.071 0.457
RESID 5 (S): N 117.091 117.091 114.516 2.575
RESID 5 (S): HA 4.163 4.163 4.379 -0.216
RESID 5 (S): C 176.370 176.370 174.269 2.101
RESID 5 (S): CA 60.846 60.846 59.664 1.182
RESID 5 (S): CB 63.136 63.136 63.494 -0.358
RESID 5 (S): H 8.470 8.470 8.238 0.232
RESID 6 (D): N 119.436 119.436 120.567 -1.131
RESID 6 (D): HA 4.695 4.695 4.730 -0.035
RESID 6 (D): C 175.048 175.048 174.585 0.463
RESID 6 (D): CA 53.094 53.094 52.877 0.217
RESID 6 (D): CB 40.935 40.935 40.590 0.345
RESID 6 (D): H 8.218 8.218 8.313 -0.095
RESID 7 (N): N 119.696 119.696 117.247 2.449
RESID 7 (N): HA 4.628 4.628 4.492 0.136
RESID 7 (N): C 176.539 176.539 175.633 0.906
RESID 7 (N): CA 53.158 53.158 53.787 -0.629
RESID 7 (N): CB 38.859 38.859 38.764 0.095
RESID 7 (N): H 7.734 7.734 7.797 -0.063
RESID 8 (N): N 119.436 119.436 118.565 0.871
RESID 8 (N): HA 4.868 4.868 4.615 0.253
RESID 8 (N): C 175.327 175.327 175.390 -0.063
RESID 8 (N): CA 53.204 53.204 54.720 -1.516
RESID 8 (N): CB 38.495 38.495 38.337 0.158
RESID 8 (N): H 8.350 8.350 8.614 -0.264
RESID 9 (T): N 118.650 118.650 114.593 4.057
RESID 9 (T): HA 5.557 5.557 4.498 1.059
RESID 9 (T): C 177.117 177.117 174.781 2.336
RESID 9 (T): CA 62.314 62.314 63.490 -1.176
RESID 9 (T): CB 71.225 71.225 69.276 1.949
RESID 9 (T): H 8.428 8.428 7.591 0.837
RESID 10 (I): N 118.556 118.556 119.532 -0.976
RESID 10 (I): HA 5.165 5.165 5.137 0.028
RESID 10 (I): C 176.837 176.837 173.899 2.938
RESID 10 (I): CA 59.298 59.298 58.565 0.733
RESID 10 (I): CB 39.880 39.880 42.335 -2.455
RESID 10 (I): H 8.770 8.770 8.583 0.187
RESID 11 (F): N 123.798 123.798 121.521 2.277
RESID 11 (F): HA 5.420 5.420 5.120 0.300
RESID 11 (F): C 177.066 177.066 175.526 1.540
RESID 11 (F): CA 55.362 55.362 56.379 -1.017
RESID 11 (F): CB 41.868 41.868 40.890 0.978
RESID 11 (F): H 9.548 9.548 8.200 1.348
RESID 12 (V): N 127.993 127.993 126.850 1.143
RESID 12 (V): HA 4.958 4.958 4.503 0.455
RESID 12 (V): C 176.965 176.965 174.833 2.132
RESID 12 (V): CA 59.835 59.835 61.396 -1.561
RESID 12 (V): CB 34.800 34.800 32.159 2.641
RESID 12 (V): H 8.940 8.940 8.970 -0.030
RESID 13 (Q): N 122.289 122.289 127.363 -5.074
RESID 13 (Q): HA 4.779 4.779 5.005 -0.226
RESID 13 (Q): C 175.631 175.631 176.011 -0.380
RESID 13 (Q): CA 54.110 54.110 53.812 0.298
RESID 13 (Q): CB 34.132 34.132 30.556 3.576
RESID 13 (Q): H 8.747 8.747 8.157 0.590
RESID 14 (G): N 109.212 109.212 112.008 -2.796
RESID 14 (G): C 175.436 175.436 173.455 1.981
RESID 14 (G): CA 45.430 45.430 45.308 0.122
RESID 14 (G): H 8.236 8.236 9.122 -0.886
RESID 15 (L): N 117.824 117.824 121.947 -4.123
RESID 15 (L): HA 3.706 3.706 3.455 0.251
RESID 15 (L): C 174.111 174.111 176.293 -2.182
RESID 15 (L): CA 55.718 55.718 55.691 0.027
RESID 15 (L): CB 42.433 42.433 41.753 0.680
RESID 15 (L): H 8.442 8.442 7.917 0.525
RESID 16 (G): N 105.063 105.063 103.910 1.153
RESID 16 (G): C 177.771 177.771 174.117 3.654
RESID 16 (G): CA 44.094 44.094 44.135 -0.040
RESID 16 (G): H 8.006 8.006 7.668 0.338
RESID 17 (E): N 113.781 113.781 119.367 -5.586
RESID 17 (E): HA 4.119 4.119 3.827 0.292
RESID 17 (E): C 173.937 173.937 175.275 -1.338
RESID 17 (E): CA 57.281 57.281 57.266 0.015
RESID 17 (E): CB 30.436 30.436 28.815 1.621
RESID 17 (E): H 8.134 8.134 8.875 -0.741
RESID 18 (N): N 116.660 116.660 113.667 2.993
RESID 18 (N): HA 4.941 4.941 4.696 0.245
RESID 18 (N): C 175.900 175.900 173.972 1.928
RESID 18 (N): CA 52.478 52.478 52.354 0.124
RESID 18 (N): CB 38.485 38.485 39.525 -1.040
RESID 18 (N): H 8.407 8.407 7.804 0.603
RESID 19 (V): N 118.323 118.323 121.686 -3.363
RESID 19 (V): HA 4.152 4.152 3.782 0.370
RESID 19 (V): C 177.655 177.655 174.884 2.771
RESID 19 (V): CA 61.877 61.877 63.198 -1.321
RESID 19 (V): CB 32.513 32.513 30.642 1.871
RESID 19 (V): H 6.855 6.855 7.816 -0.961
RESID 20 (T): N 111.636 111.636 117.409 -5.773
RESID 20 (T): HA 4.719 4.719 4.592 0.127
RESID 20 (T): C 175.266 175.266 174.503 0.763
RESID 20 (T): CA 58.698 58.698 59.830 -1.132
RESID 20 (T): CB 72.948 72.948 71.981 0.967
RESID 20 (T): H 7.328 7.328 7.888 -0.560
RESID 21 (I): N 122.147 122.147 123.779 -1.632
RESID 21 (I): HA 3.518 3.518 3.847 -0.329
RESID 21 (I): C 173.198 173.198 177.519 -4.321
RESID 21 (I): CA 65.772 65.772 64.173 1.599
RESID 21 (I): CB 37.583 37.583 36.979 0.604
RESID 21 (I): H 9.074 9.074 8.795 0.279
RESID 22 (E): N 118.154 118.154 120.852 -2.698
RESID 22 (E): HA 3.986 3.986 4.165 -0.179
RESID 22 (E): C 171.799 171.799 178.798 -6.999
RESID 22 (E): CA 60.613 60.613 59.616 0.997
RESID 22 (E): CB 28.791 28.791 28.434 0.357
RESID 22 (E): H 8.814 8.814 8.523 0.291
RESID 23 (S): N 115.921 115.921 114.186 1.735
RESID 23 (S): HA 4.384 4.384 4.319 0.065
RESID 23 (S): C 172.447 172.447 176.444 -3.997
RESID 23 (S): CA 61.239 61.239 61.320 -0.081
RESID 23 (S): CB 62.838 62.838 62.736 0.102
RESID 23 (S): H 8.236 8.236 8.194 0.042
RESID 24 (V): N 124.867 124.867 121.590 3.277
RESID 24 (V): HA 3.748 3.748 4.111 -0.363
RESID 24 (V): C 173.016 173.016 177.805 -4.789
RESID 24 (V): CA 67.254 67.254 66.743 0.511
RESID 24 (V): CB 31.533 31.533 31.993 -0.460
RESID 24 (V): H 7.973 7.973 8.041 -0.068
RESID 25 (A): N 123.198 123.198 120.987 2.211
RESID 25 (A): HA 3.899 3.899 4.052 -0.153
RESID 25 (A): C 171.061 171.061 178.396 -7.335
RESID 25 (A): CA 55.695 55.695 55.014 0.681
RESID 25 (A): CB 17.738 17.738 18.228 -0.490
RESID 25 (A): H 8.695 8.695 8.458 0.237
RESID 26 (D): N 115.503 115.503 117.973 -2.470
RESID 26 (D): HA 4.323 4.323 4.529 -0.206
RESID 26 (D): C 173.108 173.108 178.379 -5.271
RESID 26 (D): CA 57.323 57.323 56.563 0.760
RESID 26 (D): CB 41.052 41.052 41.507 -0.455
RESID 26 (D): H 8.312 8.312 8.268 0.045
RESID 27 (Y): N 119.224 119.224 118.870 0.354
RESID 27 (Y): HA 4.200 4.200 4.445 -0.245
RESID 27 (Y): C 172.908 172.908 175.912 -3.004
RESID 27 (Y): CA 61.016 61.016 59.264 1.752
RESID 27 (Y): CB 39.932 39.932 38.731 1.200
RESID 27 (Y): H 7.533 7.533 7.812 -0.279
RESID 28 (F): N 112.595 112.595 117.802 -5.207
RESID 28 (F): HA 4.330 4.330 3.978 0.352
RESID 28 (F): C 173.082 173.082 175.116 -2.034
RESID 28 (F): CA 61.784 61.784 56.994 4.790
RESID 28 (F): CB 40.003 40.003 38.599 1.403
RESID 28 (F): H 7.974 7.974 7.662 0.312
RESID 29 (K): N 118.820 118.820 118.427 0.393
RESID 29 (K): HA 4.917 4.917 4.733 0.184
RESID 29 (K): C 173.682 173.682 176.466 -2.784
RESID 29 (K): CA 58.280 58.280 56.328 1.952
RESID 29 (K): CB 31.291 31.291 31.415 -0.124
RESID 29 (K): H 8.325 8.325 7.580 0.745
RESID 30 (Q): N 116.232 116.232 116.996 -0.764
RESID 30 (Q): HA 4.135 4.135 4.413 -0.278
RESID 30 (Q): C 173.790 173.790 176.912 -3.122
RESID 30 (Q): CA 57.546 57.546 56.499 1.046
RESID 30 (Q): CB 29.898 29.898 29.024 0.874
RESID 30 (Q): H 7.518 7.518 8.120 -0.602
RESID 31 (I): N 116.489 116.489 120.684 -4.195
RESID 31 (I): HA 4.239 4.239 4.247 -0.009
RESID 31 (I): C 175.599 175.599 175.683 -0.084
RESID 31 (I): CA 58.221 58.221 61.411 -3.190
RESID 31 (I): CB 40.334 40.334 39.039 1.295
RESID 31 (I): H 7.809 7.809 8.056 -0.247
RESID 32 (G): N 107.416 107.416 106.175 1.241
RESID 32 (G): C 180.182 180.182 172.079 8.103
RESID 32 (G): CA 44.994 44.994 44.781 0.213
RESID 32 (G): H 7.344 7.344 7.497 -0.153
RESID 33 (I): N 117.784 117.784 121.922 -4.138
RESID 33 (I): HA 4.089 4.089 4.522 -0.433
RESID 33 (I): C 173.301 173.301 175.405 -2.104
RESID 33 (I): CA 61.641 61.641 60.569 1.072
RESID 33 (I): CB 38.659 38.659 38.961 -0.302
RESID 33 (I): H 8.173 8.173 8.281 -0.108
RESID 34 (I): N 131.781 131.781 127.738 4.043
RESID 34 (I): HA 3.787 3.787 4.130 -0.343
RESID 34 (I): C 174.663 174.663 175.832 -1.169
RESID 34 (I): CA 61.370 61.370 60.858 0.512
RESID 34 (I): CB 37.995 37.995 38.434 -0.439
RESID 34 (I): H 8.687 8.687 8.742 -0.055
RESID 35 (K): N 130.372 130.372 128.940 1.432
RESID 35 (K): HA 4.084 4.084 4.209 -0.125
RESID 35 (K): C 175.376 175.376 176.553 -1.177
RESID 35 (K): CA 57.473 57.473 56.908 0.565
RESID 35 (K): CB 33.664 33.664 31.587 2.076
RESID 35 (K): H 8.680 8.680 8.642 0.038
RESID 36 (T): N 118.312 118.312 122.004 -3.692
RESID 36 (T): HA 4.415 4.415 4.431 -0.016
RESID 36 (T): C 176.394 176.394 174.355 2.039
RESID 36 (T): CA 61.340 61.340 61.610 -0.270
RESID 36 (T): CB 70.809 70.809 70.129 0.680
RESID 36 (T): H 8.456 8.456 8.078 0.378
RESID 37 (N): N 124.092 124.092 120.676 3.416
RESID 37 (N): HA 4.530 4.530 4.924 -0.394
RESID 37 (N): C 174.235 174.235 175.647 -1.412
RESID 37 (N): CA 53.064 53.064 51.746 1.317
RESID 37 (N): CB 38.927 38.927 39.990 -1.063
RESID 37 (N): H 8.794 8.794 8.590 0.204
RESID 38 (K): N 127.969 127.969 120.902 7.067
RESID 38 (K): HA 4.004 4.004 4.224 -0.220
RESID 38 (K): C 172.702 172.702 177.009 -4.307
RESID 38 (K): CA 58.458 58.458 58.476 -0.018
RESID 38 (K): CB 32.167 32.167 31.973 0.194
RESID 38 (K): H 8.962 8.962 8.615 0.347
RESID 39 (K): N 117.413 117.413 118.991 -1.578
RESID 39 (K): HA 4.258 4.258 4.221 0.037
RESID 39 (K): C 172.261 172.261 177.418 -5.157
RESID 39 (K): CA 58.319 58.319 57.900 0.419
RESID 39 (K): CB 32.797 32.797 32.196 0.601
RESID 39 (K): H 8.314 8.314 7.985 0.329
RESID 40 (T): N 105.547 105.547 110.264 -4.717
RESID 40 (T): HA 4.465 4.465 4.388 0.077
RESID 40 (T): C 174.021 174.021 175.817 -1.796
RESID 40 (T): CA 61.260 61.260 61.765 -0.505
RESID 40 (T): CB 70.997 70.997 69.549 1.448
RESID 40 (T): H 7.422 7.422 7.552 -0.130
RESID 41 (G): N 111.631 111.631 112.419 -0.788
RESID 41 (G): C 176.727 176.727 173.635 3.092
RESID 41 (G): CA 45.730 45.730 45.518 0.212
RESID 41 (G): H 8.644 8.644 8.324 0.320
RESID 42 (Q): N 118.894 118.894 118.923 -0.029
RESID 42 (Q): HA 4.669 4.669 4.822 -0.153
RESID 42 (Q): C 177.178 177.178 173.309 3.869
RESID 42 (Q): CA 53.581 53.581 52.618 0.963
RESID 42 (Q): CB 29.230 29.230 30.103 -0.873
RESID 42 (Q): H 7.662 7.662 7.645 0.017
RESID 43 (P): HA 4.595 4.595 4.312 0.283
RESID 43 (P): C 172.629 172.629 175.923 -3.294
RESID 43 (P): CA 62.822 62.822 63.704 -0.882
RESID 43 (P): CB 32.696 32.696 32.057 0.639
RESID 44 (M): N 124.162 124.162 122.175 1.987
RESID 44 (M): HA 4.432 4.432 4.708 -0.276
RESID 44 (M): C 176.474 176.474 174.402 2.072
RESID 44 (M): CA 55.419 55.419 54.109 1.310
RESID 44 (M): CB 30.555 30.555 35.552 -4.997
RESID 44 (M): H 8.874 8.874 8.346 0.528
RESID 45 (I): N 126.237 126.237 122.475 3.762
RESID 45 (I): HA 4.802 4.802 4.674 0.128
RESID 45 (I): C 176.415 176.415 174.368 2.047
RESID 45 (I): CA 59.216 59.216 60.079 -0.863
RESID 45 (I): CB 42.226 42.226 42.513 -0.287
RESID 45 (I): H 7.730 7.730 8.382 -0.652
RESID 46 (N): N 124.735 124.735 124.006 0.729
RESID 46 (N): HA 4.941 4.941 4.893 0.048
RESID 46 (N): C 176.836 176.836 173.635 3.201
RESID 46 (N): CA 51.561 51.561 52.054 -0.493
RESID 46 (N): CB 40.470 40.470 40.338 0.132
RESID 46 (N): H 8.384 8.384 8.735 -0.351
RESID 47 (L): N 122.487 122.487 123.487 -1.000
RESID 47 (L): HA 4.715 4.715 4.792 -0.077
RESID 47 (L): C 174.190 174.190 175.907 -1.717
RESID 47 (L): CA 53.332 53.332 53.762 -0.430
RESID 47 (L): CB 42.277 42.277 43.806 -1.529
RESID 47 (L): H 8.594 8.594 8.255 0.339
RESID 48 (Y): N 121.842 121.842 120.279 1.563
RESID 48 (Y): HA 4.767 4.767 4.787 -0.020
RESID 48 (Y): C 173.649 173.649 175.128 -1.479
RESID 48 (Y): CA 57.894 57.894 57.407 0.487
RESID 48 (Y): CB 39.199 39.199 41.566 -2.367
RESID 48 (Y): H 7.666 7.666 8.537 -0.871
RESID 49 (T): N 116.554 116.554 115.243 1.311
RESID 49 (T): HA 4.806 4.806 4.705 0.101
RESID 49 (T): C 176.654 176.654 173.247 3.407
RESID 49 (T): CA 60.693 60.693 61.029 -0.336
RESID 49 (T): CB 71.437 71.437 69.342 2.095
RESID 49 (T): H 8.965 8.965 8.689 0.276
RESID 50 (D): N 123.826 123.826 124.804 -0.978
RESID 50 (D): HA 4.624 4.624 4.727 -0.103
RESID 50 (D): C 173.380 173.380 174.370 -0.990
RESID 50 (D): CA 54.088 54.088 54.240 -0.152
RESID 50 (D): CB 42.867 42.867 41.837 1.030
RESID 50 (D): H 8.939 8.939 8.579 0.360
RESID 51 (R): N 127.794 127.794 121.232 6.562
RESID 51 (R): HA 4.045 4.045 4.470 -0.425
RESID 51 (R): C 173.101 173.101 176.141 -3.040
RESID 51 (R): CA 58.562 58.562 56.525 2.037
RESID 51 (R): CB 30.167 30.167 31.785 -1.618
RESID 51 (R): H 8.958 8.958 8.384 0.574
RESID 52 (E): N 117.542 117.542 117.403 0.139
RESID 52 (E): HA 4.278 4.278 4.514 -0.236
RESID 52 (E): C 172.201 172.201 175.091 -2.890
RESID 52 (E): CA 58.524 58.524 56.573 1.951
RESID 52 (E): CB 30.278 30.278 31.731 -1.453
RESID 52 (E): H 8.561 8.561 8.209 0.352
RESID 53 (T): N 107.065 107.065 113.516 -6.451
RESID 53 (T): HA 4.436 4.436 4.346 0.090
RESID 53 (T): C 173.851 173.851 174.217 -0.366
RESID 53 (T): CA 61.944 61.944 62.368 -0.424
RESID 53 (T): CB 71.197 71.197 68.687 2.510
RESID 53 (T): H 8.087 8.087 8.009 0.078
RESID 54 (G): N 111.295 111.295 108.549 2.746
RESID 54 (G): C 176.747 176.747 172.901 3.846
RESID 54 (G): CA 45.703 45.703 44.931 0.772
RESID 54 (G): H 8.423 8.423 8.198 0.225
RESID 55 (K): N 119.673 119.673 120.386 -0.713
RESID 55 (K): HA 4.353 4.353 4.544 -0.191
RESID 55 (K): C 173.854 173.854 176.067 -2.213
RESID 55 (K): CA 55.842 55.842 54.816 1.026
RESID 55 (K): CB 33.821 33.821 33.458 0.363
RESID 55 (K): H 7.767 7.767 7.911 -0.144
RESID 56 (L): N 122.426 122.426 123.972 -1.546
RESID 56 (L): HA 4.356 4.356 4.101 0.255
RESID 56 (L): C 172.534 172.534 177.372 -4.838
RESID 56 (L): CA 56.255 56.255 55.141 1.114
RESID 56 (L): CB 41.654 41.654 39.823 1.831
RESID 56 (L): H 8.768 8.768 8.818 -0.050
RESID 57 (K): N 118.264 118.264 122.010 -3.746
RESID 57 (K): HA 4.288 4.288 4.345 -0.057
RESID 57 (K): C 173.648 173.648 177.152 -3.504
RESID 57 (K): CA 56.264 56.264 55.773 0.491
RESID 57 (K): CB 34.062 34.062 31.931 2.131
RESID 57 (K): H 8.012 8.012 7.883 0.129
RESID 58 (G): N 108.514 108.514 108.719 -0.205
RESID 58 (G): C 177.876 177.876 173.011 4.865
RESID 58 (G): CA 46.364 46.364 45.691 0.673
RESID 58 (G): H 8.334 8.334 8.183 0.151
RESID 59 (E): N 116.119 116.119 119.641 -3.522
RESID 59 (E): HA 5.521 5.521 5.416 0.105
RESID 59 (E): C 173.860 173.860 173.884 -0.024
RESID 59 (E): CA 53.025 53.025 55.330 -2.305
RESID 59 (E): CB 34.304 34.304 33.516 0.789
RESID 59 (E): H 7.202 7.202 7.975 -0.773
RESID 60 (A): N 123.607 123.607 127.188 -3.581
RESID 60 (A): HA 5.607 5.607 5.239 0.368
RESID 60 (A): C 173.923 173.923 174.798 -0.875
RESID 60 (A): CA 50.943 50.943 51.188 -0.245
RESID 60 (A): CB 24.059 24.059 23.210 0.849
RESID 60 (A): H 8.930 8.930 8.810 0.120
RESID 61 (T): N 108.384 108.384 113.204 -4.820
RESID 61 (T): HA 5.743 5.743 5.046 0.697
RESID 61 (T): C 176.172 176.172 174.171 2.001
RESID 61 (T): CA 59.625 59.625 60.479 -0.854
RESID 61 (T): CB 71.224 71.224 70.171 1.052
RESID 61 (T): H 8.452 8.452 8.661 -0.209
RESID 62 (V): N 120.200 120.200 127.991 -7.791
RESID 62 (V): HA 4.244 4.244 3.980 0.264
RESID 62 (V): C 175.994 175.994 175.036 0.958
RESID 62 (V): CA 61.426 61.426 61.575 -0.149
RESID 62 (V): CB 34.685 34.685 32.092 2.593
RESID 62 (V): H 8.071 8.071 8.096 -0.025
RESID 63 (S): N 121.689 121.689 124.131 -2.442
RESID 63 (S): HA 5.261 5.261 4.512 0.749
RESID 63 (S): C 177.943 177.943 173.539 4.404
RESID 63 (S): CA 57.662 57.662 58.967 -1.304
RESID 63 (S): CB 64.427 64.427 63.997 0.430
RESID 63 (S): H 7.695 7.695 8.078 -0.383
RESID 64 (F): N 122.640 122.640 124.527 -1.887
RESID 64 (F): HA 4.854 4.854 4.668 0.186
RESID 64 (F): C 174.605 174.605 175.587 -0.982
RESID 64 (F): CA 58.204 58.204 58.105 0.099
RESID 64 (F): CB 41.976 41.976 41.261 0.715
RESID 64 (F): H 9.025 9.025 8.352 0.673
RESID 65 (D): N 119.943 119.943 120.444 -0.501
RESID 65 (D): HA 4.435 4.435 4.566 -0.131
RESID 65 (D): C 174.396 174.396 176.135 -1.739
RESID 65 (D): CA 57.442 57.442 56.746 0.696
RESID 65 (D): CB 42.034 42.034 41.895 0.139
RESID 65 (D): H 8.512 8.512 9.017 -0.505
RESID 66 (D): N 116.125 116.125 118.062 -1.937
RESID 66 (D): HA 5.399 5.399 5.119 0.280
RESID 66 (D): C 175.936 175.936 174.264 1.672
RESID 66 (D): CA 50.793 50.793 50.940 -0.147
RESID 66 (D): CB 42.919 42.919 43.527 -0.608
RESID 66 (D): H 8.323 8.323 7.536 0.787
RESID 67 (P): HA 4.450 4.450 4.479 -0.029
RESID 67 (P): CA 66.924 66.924 66.201 0.723
RESID 67 (P): CB 29.830 29.830 30.649 -0.819
RESID 68 (P): HA 4.419 4.419 4.293 0.126
RESID 68 (P): C 171.345 171.345 178.627 -7.282
RESID 68 (P): CA 66.235 66.235 65.686 0.548
RESID 68 (P): CB 30.997 30.997 31.037 -0.040
RESID 69 (S): N 114.544 114.544 114.580 -0.036
RESID 69 (S): HA 4.036 4.036 3.957 0.079
RESID 69 (S): C 176.535 176.535 175.817 0.718
RESID 69 (S): CA 61.837 61.837 61.076 0.761
RESID 69 (S): CB 62.773 62.773 62.371 0.402
RESID 69 (S): H 8.004 8.004 7.886 0.118
RESID 70 (A): N 122.649 122.649 125.154 -2.505
RESID 70 (A): HA 3.593 3.593 3.756 -0.163
RESID 70 (A): C 172.686 172.686 179.390 -6.704
RESID 70 (A): CA 55.036 55.036 55.172 -0.136
RESID 70 (A): CB 17.864 17.864 18.300 -0.436
RESID 70 (A): H 7.383 7.383 7.510 -0.127
RESID 71 (K): N 116.308 116.308 119.496 -3.188
RESID 71 (K): HA 3.775 3.775 3.871 -0.096
RESID 71 (K): C 172.333 172.333 178.668 -6.335
RESID 71 (K): CA 59.002 59.002 58.270 0.731
RESID 71 (K): CB 32.442 32.442 32.159 0.283
RESID 71 (K): H 7.159 7.159 7.585 -0.426
RESID 72 (A): N 119.806 119.806 120.540 -0.734
RESID 72 (A): HA 4.166 4.166 4.058 0.108
RESID 72 (A): C 170.530 170.530 179.724 -9.194
RESID 72 (A): CA 54.715 54.715 54.930 -0.215
RESID 72 (A): CB 17.820 17.820 17.989 -0.169
RESID 72 (A): H 7.924 7.924 8.083 -0.159
RESID 73 (A): N 120.524 120.524 121.424 -0.900
RESID 73 (A): HA 4.279 4.279 4.124 0.155
RESID 73 (A): C 171.039 171.039 179.617 -8.578
RESID 73 (A): CA 55.379 55.379 54.957 0.422
RESID 73 (A): CB 19.131 19.131 18.647 0.484
RESID 73 (A): H 8.104 8.104 7.459 0.645
RESID 74 (I): N 119.875 119.875 117.817 2.058
RESID 74 (I): HA 3.414 3.414 3.804 -0.390
RESID 74 (I): C 172.435 172.435 177.786 -5.351
RESID 74 (I): CA 65.844 65.844 65.113 0.731
RESID 74 (I): CB 38.743 38.743 37.769 0.974
RESID 74 (I): H 7.574 7.574 7.817 -0.243
RESID 75 (D): N 117.867 117.867 118.352 -0.485
RESID 75 (D): HA 4.311 4.311 4.451 -0.140
RESID 75 (D): C 172.054 172.054 176.449 -4.395
RESID 75 (D): CA 57.161 57.161 56.730 0.431
RESID 75 (D): CB 40.531 40.531 41.352 -0.821
RESID 75 (D): H 7.937 7.937 8.067 -0.130
RESID 76 (W): N 117.313 117.313 120.324 -3.011
RESID 76 (W): HA 4.356 4.356 4.524 -0.168
RESID 76 (W): C 173.272 173.272 176.802 -3.530
RESID 76 (W): CA 59.462 59.462 58.291 1.171
RESID 76 (W): CB 30.777 30.777 29.612 1.165
RESID 76 (W): H 8.475 8.475 7.503 0.972
RESID 77 (F): N 112.019 112.019 115.405 -3.386
RESID 77 (F): HA 4.648 4.648 4.016 0.632
RESID 77 (F): C 173.747 173.747 175.780 -2.033
RESID 77 (F): CA 59.921 59.921 60.654 -0.733
RESID 77 (F): CB 40.730 40.730 38.424 2.306
RESID 77 (F): H 8.488 8.488 7.622 0.866
RESID 78 (D): N 118.408 118.408 119.558 -1.150
RESID 78 (D): HA 4.464 4.464 4.530 -0.066
RESID 78 (D): C 172.542 172.542 176.523 -3.981
RESID 78 (D): CA 58.690 58.690 55.156 3.534
RESID 78 (D): CB 41.886 41.886 39.178 2.708
RESID 78 (D): H 7.978 7.978 8.420 -0.442
RESID 79 (G): N 115.548 115.548 104.010 11.538
RESID 79 (G): C 175.680 175.680 173.950 1.730
RESID 79 (G): CA 46.072 46.072 45.082 0.990
RESID 79 (G): H 8.615 8.615 8.581 0.034
RESID 80 (K): N 120.271 120.271 119.744 0.527
RESID 80 (K): HA 4.462 4.462 4.501 -0.039
RESID 80 (K): C 175.853 175.853 175.443 0.410
RESID 80 (K): CA 55.150 55.150 55.655 -0.505
RESID 80 (K): CB 32.426 32.426 33.530 -1.104
RESID 80 (K): H 8.013 8.013 8.240 -0.227
RESID 81 (E): N 115.765 115.765 117.895 -2.130
RESID 81 (E): HA 4.698 4.698 4.965 -0.267
RESID 81 (E): C 173.263 173.263 175.818 -2.555
RESID 81 (E): CA 55.924 55.924 55.516 0.408
RESID 81 (E): CB 32.042 32.042 31.472 0.570
RESID 81 (E): H 8.201 8.201 8.389 -0.188
RESID 82 (F): N 127.080 127.080 125.598 1.482
RESID 82 (F): HA 4.496 4.496 4.257 0.239
RESID 82 (F): C 175.349 175.349 176.153 -0.804
RESID 82 (F): CA 56.716 56.716 57.104 -0.388
RESID 82 (F): CB 41.994 41.994 39.713 2.281
RESID 82 (F): H 9.162 9.162 9.020 0.142
RESID 83 (S): N 125.136 125.136 119.003 6.133
RESID 83 (S): HA 3.803 3.803 4.066 -0.263
RESID 83 (S): C 175.543 175.543 174.400 1.143
RESID 83 (S): CA 58.371 58.371 59.342 -0.971
RESID 83 (S): CB 62.519 62.519 62.660 -0.141
RESID 83 (S): H 9.193 9.193 9.001 0.192
RESID 84 (G): N 103.581 103.581 106.304 -2.723
RESID 84 (G): C 177.188 177.188 173.870 3.318
RESID 84 (G): CA 45.052 45.052 44.720 0.332
RESID 84 (G): H 8.446 8.446 8.096 0.350
RESID 85 (N): N 119.051 119.051 121.770 -2.719
RESID 85 (N): HA 5.334 5.334 5.166 0.168
RESID 85 (N): C 178.020 178.020 172.766 5.254
RESID 85 (N): CA 50.471 50.471 51.372 -0.901
RESID 85 (N): CB 41.117 41.117 38.443 2.674
RESID 85 (N): H 7.762 7.762 8.117 -0.355
RESID 86 (P): HA 4.667 4.667 5.448 -0.781
RESID 86 (P): C 173.474 173.474 176.340 -2.866
RESID 86 (P): CA 62.710 62.710 62.273 0.438
RESID 86 (P): CB 31.870 31.870 33.187 -1.317
RESID 87 (I): N 117.270 117.270 115.050 2.220
RESID 87 (I): HA 5.146 5.146 5.547 -0.401
RESID 87 (I): C 174.495 174.495 174.587 -0.092
RESID 87 (I): CA 59.491 59.491 58.468 1.023
RESID 87 (I): CB 41.671 41.671 43.067 -1.396
RESID 87 (I): H 8.469 8.469 9.207 -0.738
RESID 88 (K): N 122.271 122.271 120.134 2.137
RESID 88 (K): HA 5.192 5.192 4.823 0.369
RESID 88 (K): C 174.393 174.393 175.219 -0.826
RESID 88 (K): CA 54.138 54.138 55.124 -0.986
RESID 88 (K): CB 35.049 35.049 34.375 0.674
RESID 88 (K): H 8.353 8.353 8.359 -0.006
RESID 89 (V): N 125.661 125.661 125.821 -0.160
RESID 89 (V): HA 4.963 4.963 4.745 0.218
RESID 89 (V): C 177.160 177.160 175.947 1.213
RESID 89 (V): CA 61.361 61.361 62.470 -1.109
RESID 89 (V): CB 34.770 34.770 32.707 2.063
RESID 89 (V): H 9.414 9.414 8.541 0.873
RESID 90 (S): N 119.538 119.538 121.135 -1.597
RESID 90 (S): HA 4.710 4.710 4.662 0.048
RESID 90 (S): C 176.533 176.533 173.248 3.285
RESID 90 (S): CA 56.936 56.936 56.198 0.738
RESID 90 (S): CB 66.470 66.470 65.638 0.832
RESID 90 (S): H 8.945 8.945 8.169 0.776
RESID 91 (F): N 120.115 120.115 121.196 -1.081
RESID 91 (F): HA 4.673 4.673 4.717 -0.044
RESID 91 (F): C 173.349 173.349 175.890 -2.541
RESID 91 (F): CA 61.155 61.155 57.338 3.817
RESID 91 (F): CB 39.503 39.503 39.526 -0.024
RESID 91 (F): H 8.919 8.919 8.541 0.378
RESID 92 (A): N 124.386 124.386 130.077 -5.691
RESID 92 (A): HA 4.356 4.356 4.509 -0.153
RESID 92 (A): C 172.984 172.984 176.553 -3.569
RESID 92 (A): CA 52.098 52.098 52.349 -0.251
RESID 92 (A): CB 19.406 19.406 20.801 -1.395
RESID 92 (A): H 8.563 8.563 8.251 0.312
RESID 93 (T): N 116.073 116.073 110.843 5.230
RESID 93 (T): HA 4.208 4.208 4.598 -0.390
RESID 93 (T): C 176.032 176.032 175.666 0.366
RESID 93 (T): CA 62.255 62.255 60.466 1.789
RESID 93 (T): CB 69.708 69.708 70.784 -1.076
RESID 93 (T): H 8.312 8.312 8.124 0.188
RESID 94 (R): N 124.359 124.359 119.708 4.651
RESID 94 (R): HA 4.337 4.337 4.267 0.070
RESID 94 (R): C 174.426 174.426 176.351 -1.925
RESID 94 (R): CA 56.055 56.055 58.379 -2.324
RESID 94 (R): CB 30.911 30.911 30.564 0.346
RESID 94 (R): H 8.493 8.493 8.710 -0.217
RESID 95 (R): N 122.515 122.515 116.384 6.131
RESID 95 (R): HA 4.228 4.228 4.476 -0.248
RESID 95 (R): C 174.306 174.306 174.685 -0.379
RESID 95 (R): CA 56.142 56.142 55.091 1.051
RESID 95 (R): CB 30.966 30.966 31.276 -0.310
RESID 95 (R): H 8.343 8.343 7.519 0.825
RESID 96 (A): N 125.127 125.127 123.148 1.979
RESID 96 (A): HA 4.209 4.209 4.160 0.049
RESID 96 (A): C 173.226 173.226 176.529 -3.303
RESID 96 (A): CA 52.770 52.770 52.988 -0.218
RESID 96 (A): CB 19.193 19.193 18.748 0.445
RESID 96 (A): H 8.402 8.402 8.441 -0.039
RESID 97 (D): N 118.483 118.483 122.698 -4.215
RESID 97 (D): HA 4.498 4.498 4.449 0.049
RESID 97 (D): C 174.302 174.302 177.128 -2.826
RESID 97 (D): CA 54.091 54.091 54.644 -0.553
RESID 97 (D): CB 40.907 40.907 41.369 -0.462
RESID 97 (D): H 8.206 8.206 8.361 -0.155
RESID 98 (F): N 120.321 120.321 119.608 0.713
RESID 98 (F): HA 4.490 4.490 4.298 0.192
RESID 98 (F): C 174.878 174.878 175.891 -1.013
RESID 98 (F): CA 58.160 58.160 58.837 -0.677
RESID 98 (F): CB 39.303 39.303 38.330 0.973
RESID 98 (F): H 7.990 7.990 7.760 0.230
RESID 99 (N): N 120.016 120.016 117.452 2.564
RESID 99 (N): HA 4.609 4.609 4.923 -0.314
RESID 99 (N): C 175.348 175.348 175.369 -0.021
RESID 99 (N): CA 53.313 53.313 52.219 1.094
RESID 99 (N): CB 38.727 38.727 39.575 -0.848
RESID 99 (N): H 8.336 8.336 7.911 0.425
RESID 100 (R): N 121.374 121.374 120.102 1.272
RESID 100 (R): HA 4.273 4.273 4.071 0.202
RESID 100 (R): C 173.627 173.627 177.674 -4.047
RESID 100 (R): CA 56.492 56.492 58.040 -1.548
RESID 100 (R): CB 30.519 30.519 30.534 -0.015
RESID 100 (R): H 8.181 8.181 8.548 -0.367
RESID 101 (G): N 109.586 109.586 106.127 3.459
RESID 101 (G): C 175.739 175.739 173.498 2.241
RESID 101 (G): CA 45.380 45.380 44.294 1.086
RESID 101 (G): H 8.413 8.413 7.939 0.474
RESID 102 (G): N 108.692 108.692 108.127 0.565
RESID 102 (G): C 176.286 176.286 174.300 1.986
RESID 102 (G): CA 45.338 45.338 45.754 -0.416
RESID 102 (G): H 8.281 8.281 8.385 -0.104
RESID 103 (G): N 108.844 108.844 109.577 -0.733
RESID 103 (G): C 175.798 175.798 174.093 1.705
RESID 103 (G): CA 45.346 45.346 45.071 0.275
RESID 103 (G): H 8.364 8.364 8.411 -0.047
RESID 104 (N): N 118.527 118.527 120.618 -2.091
RESID 104 (N): HA 4.718 4.718 4.681 0.037
RESID 104 (N): C 174.547 174.547 175.190 -0.643
RESID 104 (N): CA 53.209 53.209 53.654 -0.445
RESID 104 (N): CB 38.879 38.879 39.007 -0.128
RESID 104 (N): H 8.438 8.438 8.307 0.131
RESID 105 (G): N 109.166 109.166 108.613 0.553
RESID 105 (G): C 176.074 176.074 173.589 2.485
RESID 105 (G): CA 45.602 45.602 44.513 1.089
RESID 105 (G): H 8.477 8.477 8.249 0.228
RESID 106 (R): N 120.341 120.341 121.912 -1.571
RESID 106 (R): HA 4.351 4.351 4.562 -0.211
RESID 106 (R): C 173.491 173.491 176.748 -3.257
RESID 106 (R): CA 56.227 56.227 56.106 0.121
RESID 106 (R): CB 30.629 30.629 30.811 -0.182
RESID 106 (R): H 8.244 8.244 8.531 -0.287
RESID 107 (G): N 109.856 109.856 111.080 -1.224
RESID 107 (G): C 175.834 175.834 173.498 2.336
RESID 107 (G): CA 45.441 45.441 44.696 0.745
RESID 107 (G): H 8.522 8.522 8.657 -0.135
N HA C CA CB H
RESID 3 (D): 4.513 -0.052 -1.804 0.899 0.308 -0.035
RESID 4 (N): 2.356 -0.142 -1.401 0.999 0.100 0.457
RESID 5 (S): 2.575 -0.216 2.101 1.182 -0.358 0.232
RESID 6 (D): -1.131 -0.035 0.463 0.217 0.345 -0.095
RESID 7 (N): 2.449 0.136 0.906 -0.629 0.095 -0.063
RESID 8 (N): 0.871 0.253 -0.063 -1.516 0.158 -0.264
RESID 9 (T): 4.057 1.059 2.336 -1.176 1.949 0.837
RESID 10 (I): -0.976 0.028 2.938 0.733 -2.455 0.187
RESID 11 (F): 2.277 0.300 1.540 -1.017 0.978 1.348
RESID 12 (V): 1.143 0.455 2.132 -1.561 2.641 -0.030
RESID 13 (Q): -5.074 -0.226 -0.380 0.298 3.576 0.590
RESID 14 (G): -2.796 ----- 1.981 0.122 ----- -0.886
RESID 15 (L): -4.123 0.251 -2.182 0.027 0.680 0.525
RESID 16 (G): 1.153 ----- 3.654 -0.040 ----- 0.338
RESID 17 (E): -5.586 0.292 -1.338 0.015 1.621 -0.741
RESID 18 (N): 2.993 0.245 1.928 0.124 -1.040 0.603
RESID 19 (V): -3.363 0.370 2.771 -1.321 1.871 -0.961
RESID 20 (T): -5.773 0.127 0.763 -1.132 0.967 -0.560
RESID 21 (I): -1.632 -0.329 -4.321 1.599 0.604 0.279
RESID 22 (E): -2.698 -0.179 -6.999 0.997 0.357 0.291
RESID 23 (S): 1.735 0.065 -3.997 -0.081 0.102 0.042
RESID 24 (V): 3.277 -0.363 -4.789 0.511 -0.460 -0.068
RESID 25 (A): 2.211 -0.153 -7.335 0.681 -0.490 0.237
RESID 26 (D): -2.470 -0.206 -5.271 0.760 -0.455 0.045
RESID 27 (Y): 0.354 -0.245 -3.004 1.752 1.200 -0.279
RESID 28 (F): -5.207 0.352 -2.034 4.790 1.403 0.312
RESID 29 (K): 0.393 0.184 -2.784 1.952 -0.124 0.745
RESID 30 (Q): -0.764 -0.278 -3.122 1.046 0.874 -0.602
RESID 31 (I): -4.195 -0.009 -0.084 -3.190 1.295 -0.247
RESID 32 (G): 1.241 ----- 8.103 0.213 ----- -0.153
RESID 33 (I): -4.138 -0.433 -2.104 1.072 -0.302 -0.108
RESID 34 (I): 4.043 -0.343 -1.169 0.512 -0.439 -0.055
RESID 35 (K): 1.432 -0.125 -1.177 0.565 2.076 0.038
RESID 36 (T): -3.692 -0.016 2.039 -0.270 0.680 0.378
RESID 37 (N): 3.416 -0.394 -1.412 1.317 -1.063 0.204
RESID 38 (K): 7.067 -0.220 -4.307 -0.018 0.194 0.347
RESID 39 (K): -1.578 0.037 -5.157 0.419 0.601 0.329
RESID 40 (T): -4.717 0.077 -1.796 -0.505 1.448 -0.130
RESID 41 (G): -0.788 ----- 3.092 0.212 ----- 0.320
RESID 42 (Q): -0.029 -0.153 3.869 0.963 -0.873 0.017
RESID 43 (P): ----- 0.283 -3.294 -0.882 0.639 -----
RESID 44 (M): 1.987 -0.276 2.072 1.310 -4.997 0.528
RESID 45 (I): 3.762 0.128 2.047 -0.863 -0.287 -0.652
RESID 46 (N): 0.729 0.048 3.201 -0.493 0.132 -0.351
RESID 47 (L): -1.000 -0.077 -1.717 -0.430 -1.529 0.339
RESID 48 (Y): 1.563 -0.020 -1.479 0.487 -2.367 -0.871
RESID 49 (T): 1.311 0.101 3.407 -0.336 2.095 0.276
RESID 50 (D): -0.978 -0.103 -0.990 -0.152 1.030 0.360
RESID 51 (R): 6.562 -0.425 -3.040 2.037 -1.618 0.574
RESID 52 (E): 0.139 -0.236 -2.890 1.951 -1.453 0.352
RESID 53 (T): -6.451 0.090 -0.366 -0.424 2.510 0.078
RESID 54 (G): 2.746 ----- 3.846 0.772 ----- 0.225
RESID 55 (K): -0.713 -0.191 -2.213 1.026 0.363 -0.144
RESID 56 (L): -1.546 0.255 -4.838 1.114 1.831 -0.050
RESID 57 (K): -3.746 -0.057 -3.504 0.491 2.131 0.129
RESID 58 (G): -0.205 ----- 4.865 0.673 ----- 0.151
RESID 59 (E): -3.522 0.105 -0.024 -2.305 0.789 -0.773
RESID 60 (A): -3.581 0.368 -0.875 -0.245 0.849 0.120
RESID 61 (T): -4.820 0.697 2.001 -0.854 1.052 -0.209
RESID 62 (V): -7.791 0.264 0.958 -0.149 2.593 -0.025
RESID 63 (S): -2.442 0.749 4.404 -1.304 0.430 -0.383
RESID 64 (F): -1.887 0.186 -0.982 0.099 0.715 0.673
RESID 65 (D): -0.501 -0.131 -1.739 0.696 0.139 -0.505
RESID 66 (D): -1.937 0.280 1.672 -0.147 -0.608 0.787
RESID 67 (P): ----- -0.029 ----- 0.723 -0.819 -----
RESID 68 (P): ----- 0.126 -7.282 0.548 -0.040 -----
RESID 69 (S): -0.036 0.079 0.718 0.761 0.402 0.118
RESID 70 (A): -2.505 -0.163 -6.704 -0.136 -0.436 -0.127
RESID 71 (K): -3.188 -0.096 -6.335 0.731 0.283 -0.426
RESID 72 (A): -0.734 0.108 -9.194 -0.215 -0.169 -0.159
RESID 73 (A): -0.900 0.155 -8.578 0.422 0.484 0.645
RESID 74 (I): 2.058 -0.390 -5.351 0.731 0.974 -0.243
RESID 75 (D): -0.485 -0.140 -4.395 0.431 -0.821 -0.130
RESID 76 (W): -3.011 -0.168 -3.530 1.171 1.165 0.972
RESID 77 (F): -3.386 0.632 -2.033 -0.733 2.306 0.866
RESID 78 (D): -1.150 -0.066 -3.981 3.534 2.708 -0.442
RESID 79 (G): 11.538 ----- 1.730 0.990 ----- 0.034
RESID 80 (K): 0.527 -0.039 0.410 -0.505 -1.104 -0.227
RESID 81 (E): -2.130 -0.267 -2.555 0.408 0.570 -0.188
RESID 82 (F): 1.482 0.239 -0.804 -0.388 2.281 0.142
RESID 83 (S): 6.133 -0.263 1.143 -0.971 -0.141 0.192
RESID 84 (G): -2.723 ----- 3.318 0.332 ----- 0.350
RESID 85 (N): -2.719 0.168 5.254 -0.901 2.674 -0.355
RESID 86 (P): ----- -0.781 -2.866 0.438 -1.317 -----
RESID 87 (I): 2.220 -0.401 -0.092 1.023 -1.396 -0.738
RESID 88 (K): 2.137 0.369 -0.826 -0.986 0.674 -0.006
RESID 89 (V): -0.160 0.218 1.213 -1.109 2.063 0.873
RESID 90 (S): -1.597 0.048 3.285 0.738 0.832 0.776
RESID 91 (F): -1.081 -0.044 -2.541 3.817 -0.024 0.378
RESID 92 (A): -5.691 -0.153 -3.569 -0.251 -1.395 0.312
RESID 93 (T): 5.230 -0.390 0.366 1.789 -1.076 0.188
RESID 94 (R): 4.651 0.070 -1.925 -2.324 0.346 -0.217
RESID 95 (R): 6.131 -0.248 -0.379 1.051 -0.310 0.825
RESID 96 (A): 1.979 0.049 -3.303 -0.218 0.445 -0.039
RESID 97 (D): -4.215 0.049 -2.826 -0.553 -0.462 -0.155
RESID 98 (F): 0.713 0.192 -1.013 -0.677 0.973 0.230
RESID 99 (N): 2.564 -0.314 -0.021 1.094 -0.848 0.425
RESID 100 (R): 1.272 0.202 -4.047 -1.548 -0.015 -0.367
RESID 101 (G): 3.459 ----- 2.241 1.086 ----- 0.474
RESID 102 (G): 0.565 ----- 1.986 -0.416 ----- -0.104
RESID 103 (G): -0.733 ----- 1.705 0.275 ----- -0.047
RESID 104 (N): -2.091 0.037 -0.643 -0.445 -0.128 0.131
RESID 105 (G): 0.553 ----- 2.485 1.089 ----- 0.228
RESID 106 (R): -1.571 -0.211 -3.257 0.121 -0.182 -0.287
RESID 107 (G): -1.224 ----- 2.336 0.745 ----- -0.135
DATA CS_STAT_INFO N RMS: 3.285 ppm Count: 102 Average Difference: 0.191 +/- 3.296 ppm
DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 114 Average Difference: -0.047 +/- 0.286 ppm
DATA CS_STAT_INFO C RMS: 3.320 ppm Count: 105 Average Difference: 0.820 +/- 3.232 ppm
DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 106 Average Difference: -0.236 +/- 1.157 ppm
DATA CS_STAT_INFO CB RMS: 1.361 ppm Count: 93 Average Difference: -0.351 +/- 1.322 ppm
DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 102 Average Difference: -0.080 +/- 0.438 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 120.070 1.622
RESID 2 (Q): HA 4.266 4.266 4.316 -0.050
RESID 2 (Q): C 175.248 175.248 175.667 -0.419
RESID 2 (Q): CA 55.996 55.996 55.511 0.485
RESID 2 (Q): CB 29.639 29.639 29.348 0.291
RESID 2 (Q): H 8.621 8.621 8.272 0.349
RESID 3 (D): N 121.801 121.801 120.450 1.351
RESID 3 (D): HA 4.568 4.568 4.737 -0.169
RESID 3 (D): C 174.336 174.336 174.509 -0.173
RESID 3 (D): CA 54.062 54.062 54.059 0.003
RESID 3 (D): CB 41.071 41.071 40.538 0.533
RESID 3 (D): H 8.436 8.436 8.454 -0.018
RESID 4 (N): N 120.292 120.292 120.035 0.257
RESID 4 (N): HA 4.637 4.637 4.834 -0.197
RESID 4 (N): C 174.415 174.415 174.376 0.039
RESID 4 (N): CA 53.861 53.861 52.754 1.107
RESID 4 (N): CB 38.534 38.534 39.697 -1.163
RESID 4 (N): H 8.528 8.528 8.242 0.286
RESID 5 (S): N 117.091 117.091 116.160 0.931
RESID 5 (S): HA 4.163 4.163 4.521 -0.358
RESID 5 (S): C 176.370 176.370 174.648 1.722
RESID 5 (S): CA 60.846 60.846 58.536 2.310
RESID 5 (S): CB 63.136 63.136 63.780 -0.644
RESID 5 (S): H 8.470 8.470 8.622 -0.152
RESID 6 (D): N 119.436 119.436 119.419 0.017
RESID 6 (D): HA 4.695 4.695 4.659 0.036
RESID 6 (D): C 175.048 175.048 174.781 0.267
RESID 6 (D): CA 53.094 53.094 53.401 -0.307
RESID 6 (D): CB 40.935 40.935 40.623 0.312
RESID 6 (D): H 8.218 8.218 8.230 -0.012
RESID 7 (N): N 119.696 119.696 119.172 0.524
RESID 7 (N): HA 4.628 4.628 4.726 -0.098
RESID 7 (N): C 176.539 176.539 174.577 1.962
RESID 7 (N): CA 53.158 53.158 53.228 -0.070
RESID 7 (N): CB 38.859 38.859 38.176 0.683
RESID 7 (N): H 7.734 7.734 8.351 -0.617
RESID 8 (N): N 119.436 119.436 120.332 -0.896
RESID 8 (N): HA 4.868 4.868 5.156 -0.288
RESID 8 (N): C 175.327 175.327 174.058 1.269
RESID 8 (N): CA 53.204 53.204 53.199 0.005
RESID 8 (N): CB 38.495 38.495 41.950 -3.454
RESID 8 (N): H 8.350 8.350 8.053 0.297
RESID 9 (T): N 118.650 118.650 116.679 1.971
RESID 9 (T): HA 5.557 5.557 5.041 0.516
RESID 9 (T): C 177.117 177.117 173.794 3.323
RESID 9 (T): CA 62.314 62.314 62.108 0.206
RESID 9 (T): CB 71.225 71.225 69.945 1.280
RESID 9 (T): H 8.428 8.428 7.760 0.668
RESID 10 (I): N 118.556 118.556 118.910 -0.354
RESID 10 (I): HA 5.165 5.165 4.821 0.344
RESID 10 (I): C 176.837 176.837 174.196 2.641
RESID 10 (I): CA 59.298 59.298 58.558 0.740
RESID 10 (I): CB 39.880 39.880 41.388 -1.508
RESID 10 (I): H 8.770 8.770 8.821 -0.051
RESID 11 (F): N 123.798 123.798 119.901 3.897
RESID 11 (F): HA 5.420 5.420 5.013 0.407
RESID 11 (F): C 177.066 177.066 175.650 1.416
RESID 11 (F): CA 55.362 55.362 54.549 0.813
RESID 11 (F): CB 41.868 41.868 40.407 1.461
RESID 11 (F): H 9.548 9.548 7.939 1.609
RESID 12 (V): N 127.993 127.993 124.654 3.339
RESID 12 (V): HA 4.958 4.958 4.536 0.422
RESID 12 (V): C 176.965 176.965 175.298 1.667
RESID 12 (V): CA 59.835 59.835 61.040 -1.205
RESID 12 (V): CB 34.800 34.800 31.967 2.833
RESID 12 (V): H 8.940 8.940 9.327 -0.387
RESID 13 (Q): N 122.289 122.289 126.366 -4.077
RESID 13 (Q): HA 4.779 4.779 4.595 0.184
RESID 13 (Q): C 175.631 175.631 176.100 -0.469
RESID 13 (Q): CA 54.110 54.110 53.583 0.527
RESID 13 (Q): CB 34.132 34.132 29.505 4.627
RESID 13 (Q): H 8.747 8.747 8.332 0.415
RESID 14 (G): N 109.212 109.212 113.434 -4.222
RESID 14 (G): C 175.436 175.436 173.175 2.261
RESID 14 (G): CA 45.430 45.430 45.218 0.212
RESID 14 (G): H 8.236 8.236 8.524 -0.288
RESID 15 (L): N 117.824 117.824 121.082 -3.258
RESID 15 (L): HA 3.706 3.706 4.318 -0.612
RESID 15 (L): C 174.111 174.111 177.007 -2.896
RESID 15 (L): CA 55.718 55.718 56.389 -0.671
RESID 15 (L): CB 42.433 42.433 42.156 0.277
RESID 15 (L): H 8.442 8.442 7.800 0.642
RESID 16 (G): N 105.063 105.063 107.103 -2.040
RESID 16 (G): C 177.771 177.771 174.492 3.279
RESID 16 (G): CA 44.094 44.094 45.284 -1.190
RESID 16 (G): H 8.006 8.006 8.345 -0.339
RESID 17 (E): N 113.781 113.781 117.247 -3.466
RESID 17 (E): HA 4.119 4.119 4.134 -0.015
RESID 17 (E): C 173.937 173.937 175.243 -1.306
RESID 17 (E): CA 57.281 57.281 57.014 0.267
RESID 17 (E): CB 30.436 30.436 27.733 2.703
RESID 17 (E): H 8.134 8.134 8.953 -0.819
RESID 18 (N): N 116.660 116.660 112.643 4.017
RESID 18 (N): HA 4.941 4.941 4.711 0.230
RESID 18 (N): C 175.900 175.900 173.709 2.191
RESID 18 (N): CA 52.478 52.478 52.165 0.313
RESID 18 (N): CB 38.485 38.485 39.000 -0.515
RESID 18 (N): H 8.407 8.407 8.043 0.364
RESID 19 (V): N 118.323 118.323 121.977 -3.654
RESID 19 (V): HA 4.152 4.152 3.868 0.284
RESID 19 (V): C 177.655 177.655 175.240 2.415
RESID 19 (V): CA 61.877 61.877 63.169 -1.292
RESID 19 (V): CB 32.513 32.513 30.432 2.081
RESID 19 (V): H 6.855 6.855 7.736 -0.881
RESID 20 (T): N 111.636 111.636 116.476 -4.840
RESID 20 (T): HA 4.719 4.719 4.638 0.081
RESID 20 (T): C 175.266 175.266 175.196 0.070
RESID 20 (T): CA 58.698 58.698 59.931 -1.233
RESID 20 (T): CB 72.948 72.948 71.997 0.951
RESID 20 (T): H 7.328 7.328 7.682 -0.354
RESID 21 (I): N 122.147 122.147 123.290 -1.143
RESID 21 (I): HA 3.518 3.518 3.760 -0.242
RESID 21 (I): C 173.198 173.198 177.561 -4.363
RESID 21 (I): CA 65.772 65.772 65.191 0.582
RESID 21 (I): CB 37.583 37.583 37.844 -0.261
RESID 21 (I): H 9.074 9.074 8.775 0.299
RESID 22 (E): N 118.154 118.154 120.356 -2.202
RESID 22 (E): HA 3.986 3.986 4.121 -0.135
RESID 22 (E): C 171.799 171.799 178.802 -7.003
RESID 22 (E): CA 60.613 60.613 59.285 1.328
RESID 22 (E): CB 28.791 28.791 28.714 0.077
RESID 22 (E): H 8.814 8.814 8.666 0.148
RESID 23 (S): N 115.921 115.921 114.941 0.980
RESID 23 (S): HA 4.384 4.384 4.298 0.086
RESID 23 (S): C 172.447 172.447 176.789 -4.342
RESID 23 (S): CA 61.239 61.239 61.698 -0.459
RESID 23 (S): CB 62.838 62.838 62.900 -0.062
RESID 23 (S): H 8.236 8.236 8.227 0.009
RESID 24 (V): N 124.867 124.867 121.751 3.116
RESID 24 (V): HA 3.748 3.748 4.276 -0.528
RESID 24 (V): C 173.016 173.016 177.837 -4.821
RESID 24 (V): CA 67.254 67.254 66.238 1.016
RESID 24 (V): CB 31.533 31.533 31.875 -0.342
RESID 24 (V): H 7.973 7.973 8.002 -0.029
RESID 25 (A): N 123.198 123.198 121.970 1.228
RESID 25 (A): HA 3.899 3.899 4.109 -0.210
RESID 25 (A): C 171.061 171.061 179.227 -8.166
RESID 25 (A): CA 55.695 55.695 55.297 0.398
RESID 25 (A): CB 17.738 17.738 18.199 -0.461
RESID 25 (A): H 8.695 8.695 8.672 0.023
RESID 26 (D): N 115.503 115.503 118.846 -3.343
RESID 26 (D): HA 4.323 4.323 4.533 -0.210
RESID 26 (D): C 173.108 173.108 177.632 -4.524
RESID 26 (D): CA 57.323 57.323 56.510 0.814
RESID 26 (D): CB 41.052 41.052 41.327 -0.275
RESID 26 (D): H 8.312 8.312 8.249 0.063
RESID 27 (Y): N 119.224 119.224 116.970 2.254
RESID 27 (Y): HA 4.200 4.200 4.606 -0.406
RESID 27 (Y): C 172.908 172.908 175.911 -3.003
RESID 27 (Y): CA 61.016 61.016 58.313 2.703
RESID 27 (Y): CB 39.932 39.932 39.437 0.495
RESID 27 (Y): H 7.533 7.533 7.957 -0.424
RESID 28 (F): N 112.595 112.595 120.046 -7.451
RESID 28 (F): HA 4.330 4.330 4.033 0.297
RESID 28 (F): C 173.082 173.082 174.981 -1.899
RESID 28 (F): CA 61.784 61.784 57.572 4.212
RESID 28 (F): CB 40.003 40.003 40.193 -0.190
RESID 28 (F): H 7.974 7.974 8.326 -0.352
RESID 29 (K): N 118.820 118.820 117.877 0.943
RESID 29 (K): HA 4.917 4.917 4.649 0.268
RESID 29 (K): C 173.682 173.682 176.208 -2.526
RESID 29 (K): CA 58.280 58.280 56.242 2.038
RESID 29 (K): CB 31.291 31.291 31.155 0.136
RESID 29 (K): H 8.325 8.325 7.472 0.853
RESID 30 (Q): N 116.232 116.232 118.201 -1.969
RESID 30 (Q): HA 4.135 4.135 4.236 -0.101
RESID 30 (Q): C 173.790 173.790 176.491 -2.701
RESID 30 (Q): CA 57.546 57.546 57.238 0.308
RESID 30 (Q): CB 29.898 29.898 28.448 1.450
RESID 30 (Q): H 7.518 7.518 7.965 -0.447
RESID 31 (I): N 116.489 116.489 120.134 -3.645
RESID 31 (I): HA 4.239 4.239 3.926 0.313
RESID 31 (I): C 175.599 175.599 175.637 -0.038
RESID 31 (I): CA 58.221 58.221 61.397 -3.176
RESID 31 (I): CB 40.334 40.334 38.584 1.750
RESID 31 (I): H 7.809 7.809 7.818 -0.009
RESID 32 (G): N 107.416 107.416 104.896 2.520
RESID 32 (G): C 180.182 180.182 172.250 7.932
RESID 32 (G): CA 44.994 44.994 44.369 0.625
RESID 32 (G): H 7.344 7.344 7.299 0.045
RESID 33 (I): N 117.784 117.784 121.270 -3.486
RESID 33 (I): HA 4.089 4.089 4.521 -0.432
RESID 33 (I): C 173.301 173.301 175.168 -1.867
RESID 33 (I): CA 61.641 61.641 60.780 0.861
RESID 33 (I): CB 38.659 38.659 38.462 0.197
RESID 33 (I): H 8.173 8.173 7.987 0.186
RESID 34 (I): N 131.781 131.781 129.137 2.644
RESID 34 (I): HA 3.787 3.787 4.261 -0.474
RESID 34 (I): C 174.663 174.663 176.447 -1.784
RESID 34 (I): CA 61.370 61.370 61.695 -0.325
RESID 34 (I): CB 37.995 37.995 38.250 -0.255
RESID 34 (I): H 8.687 8.687 8.847 -0.160
RESID 35 (K): N 130.372 130.372 129.688 0.684
RESID 35 (K): HA 4.084 4.084 4.076 0.008
RESID 35 (K): C 175.376 175.376 176.466 -1.090
RESID 35 (K): CA 57.473 57.473 56.972 0.501
RESID 35 (K): CB 33.664 33.664 30.899 2.765
RESID 35 (K): H 8.680 8.680 8.753 -0.073
RESID 36 (T): N 118.312 118.312 119.842 -1.530
RESID 36 (T): HA 4.415 4.415 4.310 0.105
RESID 36 (T): C 176.394 176.394 174.276 2.118
RESID 36 (T): CA 61.340 61.340 63.084 -1.744
RESID 36 (T): CB 70.809 70.809 69.469 1.339
RESID 36 (T): H 8.456 8.456 8.097 0.359
RESID 37 (N): N 124.092 124.092 122.602 1.490
RESID 37 (N): HA 4.530 4.530 4.819 -0.289
RESID 37 (N): C 174.235 174.235 175.797 -1.562
RESID 37 (N): CA 53.064 53.064 51.959 1.105
RESID 37 (N): CB 38.927 38.927 39.653 -0.726
RESID 37 (N): H 8.794 8.794 8.710 0.084
RESID 38 (K): N 127.969 127.969 120.180 7.789
RESID 38 (K): HA 4.004 4.004 4.428 -0.424
RESID 38 (K): C 172.702 172.702 176.406 -3.704
RESID 38 (K): CA 58.458 58.458 57.815 0.643
RESID 38 (K): CB 32.167 32.167 32.431 -0.264
RESID 38 (K): H 8.962 8.962 8.668 0.294
RESID 39 (K): N 117.413 117.413 119.035 -1.622
RESID 39 (K): HA 4.258 4.258 4.286 -0.028
RESID 39 (K): C 172.261 172.261 177.450 -5.189
RESID 39 (K): CA 58.319 58.319 57.719 0.600
RESID 39 (K): CB 32.797 32.797 31.891 0.906
RESID 39 (K): H 8.314 8.314 7.963 0.351
RESID 40 (T): N 105.547 105.547 110.579 -5.032
RESID 40 (T): HA 4.465 4.465 4.362 0.103
RESID 40 (T): C 174.021 174.021 175.679 -1.658
RESID 40 (T): CA 61.260 61.260 61.771 -0.511
RESID 40 (T): CB 70.997 70.997 69.179 1.818
RESID 40 (T): H 7.422 7.422 7.518 -0.096
RESID 41 (G): N 111.631 111.631 110.441 1.190
RESID 41 (G): C 176.727 176.727 173.374 3.353
RESID 41 (G): CA 45.730 45.730 45.266 0.464
RESID 41 (G): H 8.644 8.644 8.303 0.341
RESID 42 (Q): N 118.894 118.894 119.800 -0.906
RESID 42 (Q): HA 4.669 4.669 4.834 -0.165
RESID 42 (Q): C 177.178 177.178 173.680 3.498
RESID 42 (Q): CA 53.581 53.581 52.645 0.936
RESID 42 (Q): CB 29.230 29.230 30.142 -0.912
RESID 42 (Q): H 7.662 7.662 7.492 0.170
RESID 43 (P): HA 4.595 4.595 4.374 0.221
RESID 43 (P): C 172.629 172.629 175.704 -3.075
RESID 43 (P): CA 62.822 62.822 63.878 -1.056
RESID 43 (P): CB 32.696 32.696 32.216 0.480
RESID 44 (M): N 124.162 124.162 120.043 4.119
RESID 44 (M): HA 4.432 4.432 4.661 -0.229
RESID 44 (M): C 176.474 176.474 174.349 2.125
RESID 44 (M): CA 55.419 55.419 54.510 0.909
RESID 44 (M): CB 30.555 30.555 35.666 -5.111
RESID 44 (M): H 8.874 8.874 8.093 0.781
RESID 45 (I): N 126.237 126.237 122.334 3.903
RESID 45 (I): HA 4.802 4.802 4.730 0.072
RESID 45 (I): C 176.415 176.415 174.518 1.897
RESID 45 (I): CA 59.216 59.216 59.947 -0.730
RESID 45 (I): CB 42.226 42.226 42.600 -0.374
RESID 45 (I): H 7.730 7.730 8.442 -0.712
RESID 46 (N): N 124.735 124.735 124.988 -0.253
RESID 46 (N): HA 4.941 4.941 4.939 0.002
RESID 46 (N): C 176.836 176.836 174.205 2.631
RESID 46 (N): CA 51.561 51.561 51.993 -0.432
RESID 46 (N): CB 40.470 40.470 38.950 1.520
RESID 46 (N): H 8.384 8.384 8.558 -0.174
RESID 47 (L): N 122.487 122.487 119.438 3.049
RESID 47 (L): HA 4.715 4.715 5.090 -0.375
RESID 47 (L): C 174.190 174.190 176.421 -2.231
RESID 47 (L): CA 53.332 53.332 53.532 -0.200
RESID 47 (L): CB 42.277 42.277 43.759 -1.482
RESID 47 (L): H 8.594 8.594 8.267 0.327
RESID 48 (Y): N 121.842 121.842 121.931 -0.089
RESID 48 (Y): HA 4.767 4.767 4.676 0.091
RESID 48 (Y): C 173.649 173.649 175.360 -1.711
RESID 48 (Y): CA 57.894 57.894 57.402 0.492
RESID 48 (Y): CB 39.199 39.199 37.035 2.164
RESID 48 (Y): H 7.666 7.666 8.648 -0.982
RESID 49 (T): N 116.554 116.554 116.161 0.393
RESID 49 (T): HA 4.806 4.806 4.776 0.030
RESID 49 (T): C 176.654 176.654 174.445 2.209
RESID 49 (T): CA 60.693 60.693 59.422 1.271
RESID 49 (T): CB 71.437 71.437 71.289 0.148
RESID 49 (T): H 8.965 8.965 8.048 0.917
RESID 50 (D): N 123.826 123.826 121.233 2.593
RESID 50 (D): HA 4.624 4.624 4.703 -0.079
RESID 50 (D): C 173.380 173.380 176.682 -3.302
RESID 50 (D): CA 54.088 54.088 53.704 0.384
RESID 50 (D): CB 42.867 42.867 41.948 0.919
RESID 50 (D): H 8.939 8.939 8.975 -0.036
RESID 51 (R): N 127.794 127.794 119.758 8.036
RESID 51 (R): HA 4.045 4.045 4.314 -0.269
RESID 51 (R): C 173.101 173.101 175.724 -2.623
RESID 51 (R): CA 58.562 58.562 56.405 2.157
RESID 51 (R): CB 30.167 30.167 28.795 1.372
RESID 51 (R): H 8.958 8.958 8.594 0.364
RESID 52 (E): N 117.542 117.542 120.276 -2.734
RESID 52 (E): HA 4.278 4.278 4.408 -0.130
RESID 52 (E): C 172.201 172.201 177.393 -5.192
RESID 52 (E): CA 58.524 58.524 57.468 1.056
RESID 52 (E): CB 30.278 30.278 30.520 -0.242
RESID 52 (E): H 8.561 8.561 8.182 0.379
RESID 53 (T): N 107.065 107.065 110.052 -2.987
RESID 53 (T): HA 4.436 4.436 4.530 -0.094
RESID 53 (T): C 173.851 173.851 175.553 -1.702
RESID 53 (T): CA 61.944 61.944 61.536 0.408
RESID 53 (T): CB 71.197 71.197 71.074 0.123
RESID 53 (T): H 8.087 8.087 8.172 -0.085
RESID 54 (G): N 111.295 111.295 111.268 0.027
RESID 54 (G): C 176.747 176.747 174.119 2.628
RESID 54 (G): CA 45.703 45.703 45.779 -0.076
RESID 54 (G): H 8.423 8.423 7.957 0.466
RESID 55 (K): N 119.673 119.673 119.968 -0.295
RESID 55 (K): HA 4.353 4.353 4.751 -0.398
RESID 55 (K): C 173.854 173.854 175.249 -1.395
RESID 55 (K): CA 55.842 55.842 54.279 1.563
RESID 55 (K): CB 33.821 33.821 34.959 -1.137
RESID 55 (K): H 7.767 7.767 8.869 -1.102
RESID 56 (L): N 122.426 122.426 119.866 2.560
RESID 56 (L): HA 4.356 4.356 4.794 -0.438
RESID 56 (L): C 172.534 172.534 176.561 -4.027
RESID 56 (L): CA 56.255 56.255 52.461 3.794
RESID 56 (L): CB 41.654 41.654 42.238 -0.584
RESID 56 (L): H 8.768 8.768 8.513 0.255
RESID 57 (K): N 118.264 118.264 119.648 -1.384
RESID 57 (K): HA 4.288 4.288 4.355 -0.067
RESID 57 (K): C 173.648 173.648 174.907 -1.259
RESID 57 (K): CA 56.264 56.264 56.661 -0.397
RESID 57 (K): CB 34.062 34.062 32.218 1.844
RESID 57 (K): H 8.012 8.012 8.186 -0.174
RESID 58 (G): N 108.514 108.514 112.051 -3.537
RESID 58 (G): C 177.876 177.876 172.683 5.193
RESID 58 (G): CA 46.364 46.364 46.381 -0.017
RESID 58 (G): H 8.334 8.334 8.150 0.184
RESID 59 (E): N 116.119 116.119 119.198 -3.079
RESID 59 (E): HA 5.521 5.521 4.746 0.775
RESID 59 (E): C 173.860 173.860 173.650 0.210
RESID 59 (E): CA 53.025 53.025 55.451 -2.426
RESID 59 (E): CB 34.304 34.304 33.080 1.224
RESID 59 (E): H 7.202 7.202 7.989 -0.787
RESID 60 (A): N 123.607 123.607 119.652 3.955
RESID 60 (A): HA 5.607 5.607 5.498 0.109
RESID 60 (A): C 173.923 173.923 175.271 -1.348
RESID 60 (A): CA 50.943 50.943 51.458 -0.515
RESID 60 (A): CB 24.059 24.059 23.076 0.983
RESID 60 (A): H 8.930 8.930 8.883 0.047
RESID 61 (T): N 108.384 108.384 113.789 -5.405
RESID 61 (T): HA 5.743 5.743 5.340 0.403
RESID 61 (T): C 176.172 176.172 174.116 2.056
RESID 61 (T): CA 59.625 59.625 60.235 -0.610
RESID 61 (T): CB 71.224 71.224 70.206 1.018
RESID 61 (T): H 8.452 8.452 8.789 -0.337
RESID 62 (V): N 120.200 120.200 128.230 -8.030
RESID 62 (V): HA 4.244 4.244 3.912 0.332
RESID 62 (V): C 175.994 175.994 174.258 1.736
RESID 62 (V): CA 61.426 61.426 62.101 -0.675
RESID 62 (V): CB 34.685 34.685 32.130 2.555
RESID 62 (V): H 8.071 8.071 8.232 -0.161
RESID 63 (S): N 121.689 121.689 122.417 -0.728
RESID 63 (S): HA 5.261 5.261 4.657 0.604
RESID 63 (S): C 177.943 177.943 173.445 4.498
RESID 63 (S): CA 57.662 57.662 57.880 -0.218
RESID 63 (S): CB 64.427 64.427 64.122 0.305
RESID 63 (S): H 7.695 7.695 7.931 -0.236
RESID 64 (F): N 122.640 122.640 123.718 -1.078
RESID 64 (F): HA 4.854 4.854 5.006 -0.152
RESID 64 (F): C 174.605 174.605 175.805 -1.200
RESID 64 (F): CA 58.204 58.204 56.991 1.213
RESID 64 (F): CB 41.976 41.976 41.461 0.515
RESID 64 (F): H 9.025 9.025 8.924 0.101
RESID 65 (D): N 119.943 119.943 121.125 -1.182
RESID 65 (D): HA 4.435 4.435 4.729 -0.294
RESID 65 (D): C 174.396 174.396 175.382 -0.986
RESID 65 (D): CA 57.442 57.442 54.833 2.609
RESID 65 (D): CB 42.034 42.034 41.965 0.069
RESID 65 (D): H 8.512 8.512 8.989 -0.477
RESID 66 (D): N 116.125 116.125 117.849 -1.724
RESID 66 (D): HA 5.399 5.399 5.070 0.329
RESID 66 (D): C 175.936 175.936 174.443 1.493
RESID 66 (D): CA 50.793 50.793 51.236 -0.443
RESID 66 (D): CB 42.919 42.919 41.498 1.421
RESID 66 (D): H 8.323 8.323 7.713 0.610
RESID 67 (P): HA 4.450 4.450 4.706 -0.256
RESID 67 (P): CA 66.924 66.924 66.209 0.715
RESID 67 (P): CB 29.830 29.830 30.633 -0.803
RESID 68 (P): HA 4.419 4.419 4.269 0.150
RESID 68 (P): C 171.345 171.345 178.581 -7.236
RESID 68 (P): CA 66.235 66.235 65.952 0.283
RESID 68 (P): CB 30.997 30.997 30.933 0.064
RESID 69 (S): N 114.544 114.544 115.177 -0.633
RESID 69 (S): HA 4.036 4.036 4.004 0.032
RESID 69 (S): C 176.535 176.535 176.108 0.427
RESID 69 (S): CA 61.837 61.837 61.781 0.056
RESID 69 (S): CB 62.773 62.773 62.330 0.443
RESID 69 (S): H 8.004 8.004 7.767 0.237
RESID 70 (A): N 122.649 122.649 125.025 -2.376
RESID 70 (A): HA 3.593 3.593 3.920 -0.327
RESID 70 (A): C 172.686 172.686 179.513 -6.827
RESID 70 (A): CA 55.036 55.036 55.385 -0.348
RESID 70 (A): CB 17.864 17.864 18.410 -0.546
RESID 70 (A): H 7.383 7.383 7.510 -0.127
RESID 71 (K): N 116.308 116.308 120.109 -3.801
RESID 71 (K): HA 3.775 3.775 4.102 -0.327
RESID 71 (K): C 172.333 172.333 178.626 -6.293
RESID 71 (K): CA 59.002 59.002 58.721 0.281
RESID 71 (K): CB 32.442 32.442 31.931 0.511
RESID 71 (K): H 7.159 7.159 7.609 -0.450
RESID 72 (A): N 119.806 119.806 121.043 -1.237
RESID 72 (A): HA 4.166 4.166 4.063 0.103
RESID 72 (A): C 170.530 170.530 179.561 -9.031
RESID 72 (A): CA 54.715 54.715 54.877 -0.162
RESID 72 (A): CB 17.820 17.820 18.110 -0.290
RESID 72 (A): H 7.924 7.924 8.427 -0.503
RESID 73 (A): N 120.524 120.524 121.229 -0.705
RESID 73 (A): HA 4.279 4.279 4.024 0.255
RESID 73 (A): C 171.039 171.039 179.536 -8.497
RESID 73 (A): CA 55.379 55.379 54.888 0.491
RESID 73 (A): CB 19.131 19.131 18.623 0.508
RESID 73 (A): H 8.104 8.104 7.692 0.412
RESID 74 (I): N 119.875 119.875 118.117 1.758
RESID 74 (I): HA 3.414 3.414 3.784 -0.370
RESID 74 (I): C 172.435 172.435 177.548 -5.113
RESID 74 (I): CA 65.844 65.844 65.206 0.638
RESID 74 (I): CB 38.743 38.743 37.547 1.196
RESID 74 (I): H 7.574 7.574 7.818 -0.244
RESID 75 (D): N 117.867 117.867 118.127 -0.260
RESID 75 (D): HA 4.311 4.311 4.386 -0.075
RESID 75 (D): C 172.054 172.054 176.525 -4.471
RESID 75 (D): CA 57.161 57.161 56.673 0.488
RESID 75 (D): CB 40.531 40.531 41.372 -0.841
RESID 75 (D): H 7.937 7.937 7.916 0.021
RESID 76 (W): N 117.313 117.313 121.052 -3.739
RESID 76 (W): HA 4.356 4.356 4.257 0.099
RESID 76 (W): C 173.272 173.272 176.995 -3.723
RESID 76 (W): CA 59.462 59.462 59.179 0.283
RESID 76 (W): CB 30.777 30.777 29.210 1.567
RESID 76 (W): H 8.475 8.475 7.515 0.960
RESID 77 (F): N 112.019 112.019 117.284 -5.265
RESID 77 (F): HA 4.648 4.648 4.491 0.157
RESID 77 (F): C 173.747 173.747 175.503 -1.756
RESID 77 (F): CA 59.921 59.921 60.137 -0.216
RESID 77 (F): CB 40.730 40.730 38.957 1.773
RESID 77 (F): H 8.488 8.488 7.331 1.157
RESID 78 (D): N 118.408 118.408 117.860 0.548
RESID 78 (D): HA 4.464 4.464 4.515 -0.051
RESID 78 (D): C 172.542 172.542 176.005 -3.463
RESID 78 (D): CA 58.690 58.690 55.100 3.590
RESID 78 (D): CB 41.886 41.886 39.716 2.170
RESID 78 (D): H 7.978 7.978 8.752 -0.774
RESID 79 (G): N 115.548 115.548 102.926 12.622
RESID 79 (G): C 175.680 175.680 173.692 1.988
RESID 79 (G): CA 46.072 46.072 45.042 1.030
RESID 79 (G): H 8.615 8.615 8.455 0.160
RESID 80 (K): N 120.271 120.271 119.940 0.331
RESID 80 (K): HA 4.462 4.462 4.582 -0.120
RESID 80 (K): C 175.853 175.853 175.768 0.085
RESID 80 (K): CA 55.150 55.150 54.961 0.189
RESID 80 (K): CB 32.426 32.426 33.920 -1.494
RESID 80 (K): H 8.013 8.013 8.205 -0.192
RESID 81 (E): N 115.765 115.765 117.983 -2.218
RESID 81 (E): HA 4.698 4.698 5.340 -0.642
RESID 81 (E): C 173.263 173.263 176.101 -2.838
RESID 81 (E): CA 55.924 55.924 55.318 0.606
RESID 81 (E): CB 32.042 32.042 31.705 0.337
RESID 81 (E): H 8.201 8.201 8.530 -0.329
RESID 82 (F): N 127.080 127.080 122.771 4.309
RESID 82 (F): HA 4.496 4.496 4.663 -0.167
RESID 82 (F): C 175.349 175.349 175.418 -0.069
RESID 82 (F): CA 56.716 56.716 56.169 0.547
RESID 82 (F): CB 41.994 41.994 40.553 1.440
RESID 82 (F): H 9.162 9.162 9.237 -0.075
RESID 83 (S): N 125.136 125.136 120.943 4.193
RESID 83 (S): HA 3.803 3.803 4.198 -0.395
RESID 83 (S): C 175.543 175.543 174.938 0.605
RESID 83 (S): CA 58.371 58.371 59.423 -1.052
RESID 83 (S): CB 62.519 62.519 62.698 -0.179
RESID 83 (S): H 9.193 9.193 9.179 0.014
RESID 84 (G): N 103.581 103.581 103.784 -0.203
RESID 84 (G): C 177.188 177.188 173.166 4.022
RESID 84 (G): CA 45.052 45.052 44.909 0.143
RESID 84 (G): H 8.446 8.446 8.244 0.202
RESID 85 (N): N 119.051 119.051 118.114 0.937
RESID 85 (N): HA 5.334 5.334 5.213 0.121
RESID 85 (N): C 178.020 178.020 172.572 5.448
RESID 85 (N): CA 50.471 50.471 50.717 -0.246
RESID 85 (N): CB 41.117 41.117 40.989 0.128
RESID 85 (N): H 7.762 7.762 8.126 -0.364
RESID 86 (P): HA 4.667 4.667 5.301 -0.634
RESID 86 (P): C 173.474 173.474 176.730 -3.256
RESID 86 (P): CA 62.710 62.710 62.484 0.226
RESID 86 (P): CB 31.870 31.870 32.104 -0.234
RESID 87 (I): N 117.270 117.270 118.602 -1.332
RESID 87 (I): HA 5.146 5.146 5.517 -0.371
RESID 87 (I): C 174.495 174.495 174.809 -0.314
RESID 87 (I): CA 59.491 59.491 58.639 0.852
RESID 87 (I): CB 41.671 41.671 42.211 -0.540
RESID 87 (I): H 8.469 8.469 8.458 0.011
RESID 88 (K): N 122.271 122.271 122.675 -0.404
RESID 88 (K): HA 5.192 5.192 4.719 0.473
RESID 88 (K): C 174.393 174.393 175.133 -0.740
RESID 88 (K): CA 54.138 54.138 55.201 -1.063
RESID 88 (K): CB 35.049 35.049 34.401 0.648
RESID 88 (K): H 8.353 8.353 8.263 0.090
RESID 89 (V): N 125.661 125.661 125.631 0.030
RESID 89 (V): HA 4.963 4.963 4.714 0.249
RESID 89 (V): C 177.160 177.160 176.126 1.034
RESID 89 (V): CA 61.361 61.361 61.575 -0.214
RESID 89 (V): CB 34.770 34.770 32.346 2.424
RESID 89 (V): H 9.414 9.414 8.624 0.790
RESID 90 (S): N 119.538 119.538 121.464 -1.926
RESID 90 (S): HA 4.710 4.710 4.696 0.014
RESID 90 (S): C 176.533 176.533 173.778 2.755
RESID 90 (S): CA 56.936 56.936 56.741 0.195
RESID 90 (S): CB 66.470 66.470 65.888 0.582
RESID 90 (S): H 8.945 8.945 8.182 0.763
RESID 91 (F): N 120.115 120.115 119.682 0.433
RESID 91 (F): HA 4.673 4.673 4.478 0.195
RESID 91 (F): C 173.349 173.349 175.122 -1.773
RESID 91 (F): CA 61.155 61.155 56.832 4.323
RESID 91 (F): CB 39.503 39.503 37.513 1.990
RESID 91 (F): H 8.919 8.919 8.461 0.458
RESID 92 (A): N 124.386 124.386 120.688 3.698
RESID 92 (A): HA 4.356 4.356 1.648 2.708
RESID 92 (A): C 172.984 172.984 176.495 -3.511
RESID 92 (A): CA 52.098 52.098 51.771 0.327
RESID 92 (A): CB 19.406 19.406 16.099 3.307
RESID 92 (A): H 8.563 8.563 7.256 1.307
RESID 93 (T): N 116.073 116.073 112.674 3.399
RESID 93 (T): HA 4.208 4.208 4.178 0.030
RESID 93 (T): C 176.032 176.032 175.135 0.897
RESID 93 (T): CA 62.255 62.255 62.743 -0.488
RESID 93 (T): CB 69.708 69.708 70.406 -0.698
RESID 93 (T): H 8.312 8.312 7.492 0.820
RESID 94 (R): N 124.359 124.359 118.938 5.421
RESID 94 (R): HA 4.337 4.337 4.137 0.200
RESID 94 (R): C 174.426 174.426 176.132 -1.706
RESID 94 (R): CA 56.055 56.055 57.587 -1.532
RESID 94 (R): CB 30.911 30.911 30.451 0.460
RESID 94 (R): H 8.493 8.493 8.630 -0.137
RESID 95 (R): N 122.515 122.515 124.675 -2.160
RESID 95 (R): HA 4.228 4.228 4.596 -0.368
RESID 95 (R): C 174.306 174.306 174.988 -0.682
RESID 95 (R): CA 56.142 56.142 56.430 -0.288
RESID 95 (R): CB 30.966 30.966 31.598 -0.632
RESID 95 (R): H 8.343 8.343 8.941 -0.598
RESID 96 (A): N 125.127 125.127 122.799 2.328
RESID 96 (A): HA 4.209 4.209 4.332 -0.123
RESID 96 (A): C 173.226 173.226 175.444 -2.218
RESID 96 (A): CA 52.770 52.770 52.007 0.763
RESID 96 (A): CB 19.193 19.193 19.965 -0.772
RESID 96 (A): H 8.402 8.402 7.732 0.670
RESID 97 (D): N 118.483 118.483 120.896 -2.413
RESID 97 (D): HA 4.498 4.498 4.223 0.275
RESID 97 (D): C 174.302 174.302 176.023 -1.721
RESID 97 (D): CA 54.091 54.091 54.810 -0.719
RESID 97 (D): CB 40.907 40.907 41.012 -0.105
RESID 97 (D): H 8.206 8.206 8.186 0.020
RESID 98 (F): N 120.321 120.321 117.707 2.614
RESID 98 (F): HA 4.490 4.490 4.419 0.071
RESID 98 (F): C 174.878 174.878 175.443 -0.565
RESID 98 (F): CA 58.160 58.160 58.035 0.125
RESID 98 (F): CB 39.303 39.303 39.046 0.257
RESID 98 (F): H 7.990 7.990 7.520 0.470
RESID 99 (N): N 120.016 120.016 119.335 0.681
RESID 99 (N): HA 4.609 4.609 4.907 -0.298
RESID 99 (N): C 175.348 175.348 175.224 0.124
RESID 99 (N): CA 53.313 53.313 52.463 0.850
RESID 99 (N): CB 38.727 38.727 39.644 -0.917
RESID 99 (N): H 8.336 8.336 8.466 -0.130
RESID 100 (R): N 121.374 121.374 119.809 1.565
RESID 100 (R): HA 4.273 4.273 4.235 0.038
RESID 100 (R): C 173.627 173.627 176.815 -3.188
RESID 100 (R): CA 56.492 56.492 56.258 0.234
RESID 100 (R): CB 30.519 30.519 30.560 -0.041
RESID 100 (R): H 8.181 8.181 8.433 -0.252
RESID 101 (G): N 109.586 109.586 108.102 1.484
RESID 101 (G): C 175.739 175.739 174.442 1.297
RESID 101 (G): CA 45.380 45.380 45.384 -0.004
RESID 101 (G): H 8.413 8.413 8.402 0.011
RESID 102 (G): N 108.692 108.692 111.218 -2.526
RESID 102 (G): C 176.286 176.286 173.894 2.392
RESID 102 (G): CA 45.338 45.338 44.446 0.892
RESID 102 (G): H 8.281 8.281 7.880 0.401
RESID 103 (G): N 108.844 108.844 107.828 1.016
RESID 103 (G): C 175.798 175.798 173.218 2.580
RESID 103 (G): CA 45.346 45.346 44.621 0.725
RESID 103 (G): H 8.364 8.364 8.384 -0.020
RESID 104 (N): N 118.527 118.527 120.201 -1.674
RESID 104 (N): HA 4.718 4.718 4.757 -0.039
RESID 104 (N): C 174.547 174.547 175.154 -0.607
RESID 104 (N): CA 53.209 53.209 53.137 0.072
RESID 104 (N): CB 38.879 38.879 39.666 -0.786
RESID 104 (N): H 8.438 8.438 8.391 0.047
RESID 105 (G): N 109.166 109.166 108.791 0.375
RESID 105 (G): C 176.074 176.074 173.388 2.686
RESID 105 (G): CA 45.602 45.602 45.051 0.551
RESID 105 (G): H 8.477 8.477 8.501 -0.024
RESID 106 (R): N 120.341 120.341 119.005 1.336
RESID 106 (R): HA 4.351 4.351 4.561 -0.210
RESID 106 (R): C 173.491 173.491 176.258 -2.767
RESID 106 (R): CA 56.227 56.227 55.469 0.758
RESID 106 (R): CB 30.629 30.629 30.547 0.082
RESID 106 (R): H 8.244 8.244 7.524 0.720
RESID 107 (G): N 109.856 109.856 113.662 -3.806
RESID 107 (G): C 175.834 175.834 174.584 1.250
RESID 107 (G): CA 45.441 45.441 44.746 0.695
RESID 107 (G): H 8.522 8.522 8.827 -0.305
N HA C CA CB H
RESID 3 (D): 1.351 -0.169 -0.173 0.003 0.533 -0.018
RESID 4 (N): 0.257 -0.197 0.039 1.107 -1.163 0.286
RESID 5 (S): 0.931 -0.358 1.722 2.310 -0.644 -0.152
RESID 6 (D): 0.017 0.036 0.267 -0.307 0.312 -0.012
RESID 7 (N): 0.524 -0.098 1.962 -0.070 0.683 -0.617
RESID 8 (N): -0.896 -0.288 1.269 0.005 -3.454 0.297
RESID 9 (T): 1.971 0.516 3.323 0.206 1.280 0.668
RESID 10 (I): -0.354 0.344 2.641 0.740 -1.508 -0.051
RESID 11 (F): 3.897 0.407 1.416 0.813 1.461 1.609
RESID 12 (V): 3.339 0.422 1.667 -1.205 2.833 -0.387
RESID 13 (Q): -4.077 0.184 -0.469 0.527 4.627 0.415
RESID 14 (G): -4.222 ----- 2.261 0.212 ----- -0.288
RESID 15 (L): -3.258 -0.612 -2.896 -0.671 0.277 0.642
RESID 16 (G): -2.040 ----- 3.279 -1.190 ----- -0.339
RESID 17 (E): -3.466 -0.015 -1.306 0.267 2.703 -0.819
RESID 18 (N): 4.017 0.230 2.191 0.313 -0.515 0.364
RESID 19 (V): -3.654 0.284 2.415 -1.292 2.081 -0.881
RESID 20 (T): -4.840 0.081 0.070 -1.233 0.951 -0.354
RESID 21 (I): -1.143 -0.242 -4.363 0.582 -0.261 0.299
RESID 22 (E): -2.202 -0.135 -7.003 1.328 0.077 0.148
RESID 23 (S): 0.980 0.086 -4.342 -0.459 -0.062 0.009
RESID 24 (V): 3.116 -0.528 -4.821 1.016 -0.342 -0.029
RESID 25 (A): 1.228 -0.210 -8.166 0.398 -0.461 0.023
RESID 26 (D): -3.343 -0.210 -4.524 0.814 -0.275 0.063
RESID 27 (Y): 2.254 -0.406 -3.003 2.703 0.495 -0.424
RESID 28 (F): -7.451 0.297 -1.899 4.212 -0.190 -0.352
RESID 29 (K): 0.943 0.268 -2.526 2.038 0.136 0.853
RESID 30 (Q): -1.969 -0.101 -2.701 0.308 1.450 -0.447
RESID 31 (I): -3.645 0.313 -0.038 -3.176 1.750 -0.009
RESID 32 (G): 2.520 ----- 7.932 0.625 ----- 0.045
RESID 33 (I): -3.486 -0.432 -1.867 0.861 0.197 0.186
RESID 34 (I): 2.644 -0.474 -1.784 -0.325 -0.255 -0.160
RESID 35 (K): 0.684 0.008 -1.090 0.501 2.765 -0.073
RESID 36 (T): -1.530 0.105 2.118 -1.744 1.339 0.359
RESID 37 (N): 1.490 -0.289 -1.562 1.105 -0.726 0.084
RESID 38 (K): 7.789 -0.424 -3.704 0.643 -0.264 0.294
RESID 39 (K): -1.622 -0.028 -5.189 0.600 0.906 0.351
RESID 40 (T): -5.032 0.103 -1.658 -0.511 1.818 -0.096
RESID 41 (G): 1.190 ----- 3.353 0.464 ----- 0.341
RESID 42 (Q): -0.906 -0.165 3.498 0.936 -0.912 0.170
RESID 43 (P): ----- 0.221 -3.075 -1.056 0.480 -----
RESID 44 (M): 4.119 -0.229 2.125 0.909 -5.111 0.781
RESID 45 (I): 3.903 0.072 1.897 -0.730 -0.374 -0.712
RESID 46 (N): -0.253 0.002 2.631 -0.432 1.520 -0.174
RESID 47 (L): 3.049 -0.375 -2.231 -0.200 -1.482 0.327
RESID 48 (Y): -0.089 0.091 -1.711 0.492 2.164 -0.982
RESID 49 (T): 0.393 0.030 2.209 1.271 0.148 0.917
RESID 50 (D): 2.593 -0.079 -3.302 0.384 0.919 -0.036
RESID 51 (R): 8.036 -0.269 -2.623 2.157 1.372 0.364
RESID 52 (E): -2.734 -0.130 -5.192 1.056 -0.242 0.379
RESID 53 (T): -2.987 -0.094 -1.702 0.408 0.123 -0.085
RESID 54 (G): 0.027 ----- 2.628 -0.076 ----- 0.466
RESID 55 (K): -0.295 -0.398 -1.395 1.563 -1.137 -1.102
RESID 56 (L): 2.560 -0.438 -4.027 3.794 -0.584 0.255
RESID 57 (K): -1.384 -0.067 -1.259 -0.397 1.844 -0.174
RESID 58 (G): -3.537 ----- 5.193 -0.017 ----- 0.184
RESID 59 (E): -3.079 0.775 0.210 -2.426 1.224 -0.787
RESID 60 (A): 3.955 0.109 -1.348 -0.515 0.983 0.047
RESID 61 (T): -5.405 0.403 2.056 -0.610 1.018 -0.337
RESID 62 (V): -8.030 0.332 1.736 -0.675 2.555 -0.161
RESID 63 (S): -0.728 0.604 4.498 -0.218 0.305 -0.236
RESID 64 (F): -1.078 -0.152 -1.200 1.213 0.515 0.101
RESID 65 (D): -1.182 -0.294 -0.986 2.609 0.069 -0.477
RESID 66 (D): -1.724 0.329 1.493 -0.443 1.421 0.610
RESID 67 (P): ----- -0.256 ----- 0.715 -0.803 -----
RESID 68 (P): ----- 0.150 -7.236 0.283 0.064 -----
RESID 69 (S): -0.633 0.032 0.427 0.056 0.443 0.237
RESID 70 (A): -2.376 -0.327 -6.827 -0.348 -0.546 -0.127
RESID 71 (K): -3.801 -0.327 -6.293 0.281 0.511 -0.450
RESID 72 (A): -1.237 0.103 -9.031 -0.162 -0.290 -0.503
RESID 73 (A): -0.705 0.255 -8.497 0.491 0.508 0.412
RESID 74 (I): 1.758 -0.370 -5.113 0.638 1.196 -0.244
RESID 75 (D): -0.260 -0.075 -4.471 0.488 -0.841 0.021
RESID 76 (W): -3.739 0.099 -3.723 0.283 1.567 0.960
RESID 77 (F): -5.265 0.157 -1.756 -0.216 1.773 1.157
RESID 78 (D): 0.548 -0.051 -3.463 3.590 2.170 -0.774
RESID 79 (G): 12.622 ----- 1.988 1.030 ----- 0.160
RESID 80 (K): 0.331 -0.120 0.085 0.189 -1.494 -0.192
RESID 81 (E): -2.218 -0.642 -2.838 0.606 0.337 -0.329
RESID 82 (F): 4.309 -0.167 -0.069 0.547 1.440 -0.075
RESID 83 (S): 4.193 -0.395 0.605 -1.052 -0.179 0.014
RESID 84 (G): -0.203 ----- 4.022 0.143 ----- 0.202
RESID 85 (N): 0.937 0.121 5.448 -0.246 0.128 -0.364
RESID 86 (P): ----- -0.634 -3.256 0.226 -0.234 -----
RESID 87 (I): -1.332 -0.371 -0.314 0.852 -0.540 0.011
RESID 88 (K): -0.404 0.473 -0.740 -1.063 0.648 0.090
RESID 89 (V): 0.030 0.249 1.034 -0.214 2.424 0.790
RESID 90 (S): -1.926 0.014 2.755 0.195 0.582 0.763
RESID 91 (F): 0.433 0.195 -1.773 4.323 1.990 0.458
RESID 92 (A): 3.698 2.708 -3.511 0.327 3.307 1.307
RESID 93 (T): 3.399 0.030 0.897 -0.488 -0.698 0.820
RESID 94 (R): 5.421 0.200 -1.706 -1.532 0.460 -0.137
RESID 95 (R): -2.160 -0.368 -0.682 -0.288 -0.632 -0.598
RESID 96 (A): 2.328 -0.123 -2.218 0.763 -0.772 0.670
RESID 97 (D): -2.413 0.275 -1.721 -0.719 -0.105 0.020
RESID 98 (F): 2.614 0.071 -0.565 0.125 0.257 0.470
RESID 99 (N): 0.681 -0.298 0.124 0.850 -0.917 -0.130
RESID 100 (R): 1.565 0.038 -3.188 0.234 -0.041 -0.252
RESID 101 (G): 1.484 ----- 1.297 -0.004 ----- 0.011
RESID 102 (G): -2.526 ----- 2.392 0.892 ----- 0.401
RESID 103 (G): 1.016 ----- 2.580 0.725 ----- -0.020
RESID 104 (N): -1.674 -0.039 -0.607 0.072 -0.786 0.047
RESID 105 (G): 0.375 ----- 2.686 0.551 ----- -0.024
RESID 106 (R): 1.336 -0.210 -2.767 0.758 0.082 0.720
RESID 107 (G): -3.806 ----- 1.250 0.695 ----- -0.305
DATA CS_STAT_INFO N RMS: 3.193 ppm Count: 102 Average Difference: 0.077 +/- 3.208 ppm
DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 114 Average Difference: -0.020 +/- 0.387 ppm
DATA CS_STAT_INFO C RMS: 3.271 ppm Count: 105 Average Difference: 0.783 +/- 3.191 ppm
DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 106 Average Difference: -0.345 +/- 1.166 ppm
DATA CS_STAT_INFO CB RMS: 1.406 ppm Count: 93 Average Difference: -0.394 +/- 1.357 ppm
DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 102 Average Difference: -0.066 +/- 0.486 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 119.150 2.542
RESID 2 (Q): HA 4.266 4.266 4.133 0.133
RESID 2 (Q): C 175.248 175.248 174.383 0.865
RESID 2 (Q): CA 55.996 55.996 56.451 -0.455
RESID 2 (Q): CB 29.639 29.639 28.657 0.982
RESID 2 (Q): H 8.621 8.621 8.269 0.352
RESID 3 (D): N 121.801 121.801 119.389 2.412
RESID 3 (D): HA 4.568 4.568 4.633 -0.065
RESID 3 (D): C 174.336 174.336 177.151 -2.815
RESID 3 (D): CA 54.062 54.062 54.293 -0.231
RESID 3 (D): CB 41.071 41.071 41.262 -0.191
RESID 3 (D): H 8.436 8.436 8.267 0.169
RESID 4 (N): N 120.292 120.292 116.130 4.162
RESID 4 (N): HA 4.637 4.637 4.299 0.338
RESID 4 (N): C 174.415 174.415 175.715 -1.300
RESID 4 (N): CA 53.861 53.861 55.685 -1.824
RESID 4 (N): CB 38.534 38.534 37.370 1.164
RESID 4 (N): H 8.528 8.528 8.622 -0.094
RESID 5 (S): N 117.091 117.091 115.801 1.290
RESID 5 (S): HA 4.163 4.163 4.328 -0.165
RESID 5 (S): C 176.370 176.370 174.867 1.503
RESID 5 (S): CA 60.846 60.846 59.021 1.825
RESID 5 (S): CB 63.136 63.136 64.096 -0.960
RESID 5 (S): H 8.470 8.470 8.360 0.110
RESID 6 (D): N 119.436 119.436 121.038 -1.602
RESID 6 (D): HA 4.695 4.695 4.610 0.085
RESID 6 (D): C 175.048 175.048 175.646 -0.598
RESID 6 (D): CA 53.094 53.094 55.317 -2.223
RESID 6 (D): CB 40.935 40.935 40.973 -0.038
RESID 6 (D): H 8.218 8.218 8.247 -0.029
RESID 7 (N): N 119.696 119.696 116.871 2.825
RESID 7 (N): HA 4.628 4.628 4.474 0.154
RESID 7 (N): C 176.539 176.539 175.357 1.182
RESID 7 (N): CA 53.158 53.158 53.801 -0.643
RESID 7 (N): CB 38.859 38.859 38.723 0.136
RESID 7 (N): H 7.734 7.734 7.538 0.196
RESID 8 (N): N 119.436 119.436 118.376 1.060
RESID 8 (N): HA 4.868 4.868 4.739 0.129
RESID 8 (N): C 175.327 175.327 174.926 0.401
RESID 8 (N): CA 53.204 53.204 53.739 -0.535
RESID 8 (N): CB 38.495 38.495 39.458 -0.963
RESID 8 (N): H 8.350 8.350 8.432 -0.082
RESID 9 (T): N 118.650 118.650 114.823 3.827
RESID 9 (T): HA 5.557 5.557 4.700 0.857
RESID 9 (T): C 177.117 177.117 174.027 3.090
RESID 9 (T): CA 62.314 62.314 63.720 -1.406
RESID 9 (T): CB 71.225 71.225 69.602 1.623
RESID 9 (T): H 8.428 8.428 7.491 0.937
RESID 10 (I): N 118.556 118.556 117.137 1.419
RESID 10 (I): HA 5.165 5.165 4.860 0.305
RESID 10 (I): C 176.837 176.837 174.128 2.709
RESID 10 (I): CA 59.298 59.298 58.353 0.945
RESID 10 (I): CB 39.880 39.880 41.762 -1.882
RESID 10 (I): H 8.770 8.770 8.832 -0.062
RESID 11 (F): N 123.798 123.798 120.590 3.208
RESID 11 (F): HA 5.420 5.420 4.757 0.663
RESID 11 (F): C 177.066 177.066 174.439 2.627
RESID 11 (F): CA 55.362 55.362 55.920 -0.558
RESID 11 (F): CB 41.868 41.868 41.173 0.695
RESID 11 (F): H 9.548 9.548 7.898 1.650
RESID 12 (V): N 127.993 127.993 126.616 1.377
RESID 12 (V): HA 4.958 4.958 4.552 0.406
RESID 12 (V): C 176.965 176.965 174.464 2.501
RESID 12 (V): CA 59.835 59.835 61.408 -1.573
RESID 12 (V): CB 34.800 34.800 32.378 2.422
RESID 12 (V): H 8.940 8.940 9.172 -0.232
RESID 13 (Q): N 122.289 122.289 127.129 -4.840
RESID 13 (Q): HA 4.779 4.779 4.614 0.165
RESID 13 (Q): C 175.631 175.631 175.665 -0.034
RESID 13 (Q): CA 54.110 54.110 54.623 -0.513
RESID 13 (Q): CB 34.132 34.132 32.249 1.883
RESID 13 (Q): H 8.747 8.747 8.023 0.724
RESID 14 (G): N 109.212 109.212 112.395 -3.183
RESID 14 (G): C 175.436 175.436 173.562 1.874
RESID 14 (G): CA 45.430 45.430 45.139 0.291
RESID 14 (G): H 8.236 8.236 8.335 -0.099
RESID 15 (L): N 117.824 117.824 121.678 -3.854
RESID 15 (L): HA 3.706 3.706 3.900 -0.194
RESID 15 (L): C 174.111 174.111 176.461 -2.350
RESID 15 (L): CA 55.718 55.718 56.900 -1.182
RESID 15 (L): CB 42.433 42.433 41.864 0.569
RESID 15 (L): H 8.442 8.442 8.234 0.208
RESID 16 (G): N 105.063 105.063 104.347 0.716
RESID 16 (G): C 177.771 177.771 173.295 4.476
RESID 16 (G): CA 44.094 44.094 44.940 -0.846
RESID 16 (G): H 8.006 8.006 7.706 0.300
RESID 17 (E): N 113.781 113.781 119.998 -6.217
RESID 17 (E): HA 4.119 4.119 4.493 -0.374
RESID 17 (E): C 173.937 173.937 175.614 -1.677
RESID 17 (E): CA 57.281 57.281 56.266 1.015
RESID 17 (E): CB 30.436 30.436 29.913 0.523
RESID 17 (E): H 8.134 8.134 8.399 -0.265
RESID 18 (N): N 116.660 116.660 116.262 0.398
RESID 18 (N): HA 4.941 4.941 4.738 0.203
RESID 18 (N): C 175.900 175.900 174.722 1.178
RESID 18 (N): CA 52.478 52.478 53.047 -0.569
RESID 18 (N): CB 38.485 38.485 39.854 -1.369
RESID 18 (N): H 8.407 8.407 7.983 0.424
RESID 19 (V): N 118.323 118.323 123.647 -5.324
RESID 19 (V): HA 4.152 4.152 3.748 0.404
RESID 19 (V): C 177.655 177.655 174.766 2.889
RESID 19 (V): CA 61.877 61.877 64.160 -2.283
RESID 19 (V): CB 32.513 32.513 30.582 1.931
RESID 19 (V): H 6.855 6.855 7.918 -1.063
RESID 20 (T): N 111.636 111.636 117.699 -6.063
RESID 20 (T): HA 4.719 4.719 4.644 0.075
RESID 20 (T): C 175.266 175.266 174.713 0.553
RESID 20 (T): CA 58.698 58.698 59.891 -1.193
RESID 20 (T): CB 72.948 72.948 72.287 0.661
RESID 20 (T): H 7.328 7.328 7.564 -0.236
RESID 21 (I): N 122.147 122.147 123.532 -1.385
RESID 21 (I): HA 3.518 3.518 3.656 -0.138
RESID 21 (I): C 173.198 173.198 177.397 -4.199
RESID 21 (I): CA 65.772 65.772 66.067 -0.295
RESID 21 (I): CB 37.583 37.583 37.552 0.031
RESID 21 (I): H 9.074 9.074 8.756 0.318
RESID 22 (E): N 118.154 118.154 120.077 -1.923
RESID 22 (E): HA 3.986 3.986 4.005 -0.019
RESID 22 (E): C 171.799 171.799 178.693 -6.894
RESID 22 (E): CA 60.613 60.613 59.624 0.989
RESID 22 (E): CB 28.791 28.791 27.968 0.823
RESID 22 (E): H 8.814 8.814 8.501 0.313
RESID 23 (S): N 115.921 115.921 115.169 0.752
RESID 23 (S): HA 4.384 4.384 4.279 0.105
RESID 23 (S): C 172.447 172.447 176.676 -4.229
RESID 23 (S): CA 61.239 61.239 61.883 -0.644
RESID 23 (S): CB 62.838 62.838 62.796 0.042
RESID 23 (S): H 8.236 8.236 8.031 0.205
RESID 24 (V): N 124.867 124.867 121.919 2.948
RESID 24 (V): HA 3.748 3.748 4.157 -0.409
RESID 24 (V): C 173.016 173.016 177.672 -4.656
RESID 24 (V): CA 67.254 67.254 66.479 0.775
RESID 24 (V): CB 31.533 31.533 31.911 -0.378
RESID 24 (V): H 7.973 7.973 8.504 -0.531
RESID 25 (A): N 123.198 123.198 121.461 1.737
RESID 25 (A): HA 3.899 3.899 4.044 -0.145
RESID 25 (A): C 171.061 171.061 178.534 -7.473
RESID 25 (A): CA 55.695 55.695 54.799 0.896
RESID 25 (A): CB 17.738 17.738 18.290 -0.552
RESID 25 (A): H 8.695 8.695 8.423 0.272
RESID 26 (D): N 115.503 115.503 117.976 -2.473
RESID 26 (D): HA 4.323 4.323 4.526 -0.203
RESID 26 (D): C 173.108 173.108 178.269 -5.161
RESID 26 (D): CA 57.323 57.323 56.745 0.578
RESID 26 (D): CB 41.052 41.052 41.432 -0.380
RESID 26 (D): H 8.312 8.312 8.042 0.270
RESID 27 (Y): N 119.224 119.224 118.882 0.342
RESID 27 (Y): HA 4.200 4.200 4.651 -0.451
RESID 27 (Y): C 172.908 172.908 176.253 -3.345
RESID 27 (Y): CA 61.016 61.016 58.719 2.297
RESID 27 (Y): CB 39.932 39.932 39.487 0.445
RESID 27 (Y): H 7.533 7.533 7.863 -0.330
RESID 28 (F): N 112.595 112.595 120.144 -7.549
RESID 28 (F): HA 4.330 4.330 4.109 0.221
RESID 28 (F): C 173.082 173.082 174.717 -1.635
RESID 28 (F): CA 61.784 61.784 56.278 5.506
RESID 28 (F): CB 40.003 40.003 38.531 1.472
RESID 28 (F): H 7.974 7.974 8.143 -0.169
RESID 29 (K): N 118.820 118.820 117.762 1.058
RESID 29 (K): HA 4.917 4.917 4.791 0.126
RESID 29 (K): C 173.682 173.682 176.480 -2.798
RESID 29 (K): CA 58.280 58.280 55.272 3.008
RESID 29 (K): CB 31.291 31.291 32.357 -1.066
RESID 29 (K): H 8.325 8.325 7.807 0.518
RESID 30 (Q): N 116.232 116.232 119.391 -3.159
RESID 30 (Q): HA 4.135 4.135 4.364 -0.229
RESID 30 (Q): C 173.790 173.790 177.086 -3.296
RESID 30 (Q): CA 57.546 57.546 57.520 0.026
RESID 30 (Q): CB 29.898 29.898 29.011 0.887
RESID 30 (Q): H 7.518 7.518 8.167 -0.649
RESID 31 (I): N 116.489 116.489 118.678 -2.189
RESID 31 (I): HA 4.239 4.239 4.083 0.156
RESID 31 (I): C 175.599 175.599 175.160 0.439
RESID 31 (I): CA 58.221 58.221 61.871 -3.650
RESID 31 (I): CB 40.334 40.334 38.593 1.740
RESID 31 (I): H 7.809 7.809 8.548 -0.739
RESID 32 (G): N 107.416 107.416 103.601 3.815
RESID 32 (G): C 180.182 180.182 172.586 7.596
RESID 32 (G): CA 44.994 44.994 44.788 0.206
RESID 32 (G): H 7.344 7.344 7.762 -0.418
RESID 33 (I): N 117.784 117.784 121.323 -3.539
RESID 33 (I): HA 4.089 4.089 4.467 -0.378
RESID 33 (I): C 173.301 173.301 175.149 -1.848
RESID 33 (I): CA 61.641 61.641 60.850 0.791
RESID 33 (I): CB 38.659 38.659 39.444 -0.785
RESID 33 (I): H 8.173 8.173 8.430 -0.257
RESID 34 (I): N 131.781 131.781 127.114 4.667
RESID 34 (I): HA 3.787 3.787 4.045 -0.258
RESID 34 (I): C 174.663 174.663 176.046 -1.383
RESID 34 (I): CA 61.370 61.370 59.749 1.621
RESID 34 (I): CB 37.995 37.995 38.729 -0.734
RESID 34 (I): H 8.687 8.687 8.497 0.190
RESID 35 (K): N 130.372 130.372 129.097 1.275
RESID 35 (K): HA 4.084 4.084 4.330 -0.246
RESID 35 (K): C 175.376 175.376 177.103 -1.727
RESID 35 (K): CA 57.473 57.473 57.129 0.344
RESID 35 (K): CB 33.664 33.664 31.306 2.358
RESID 35 (K): H 8.680 8.680 8.597 0.083
RESID 36 (T): N 118.312 118.312 120.374 -2.062
RESID 36 (T): HA 4.415 4.415 4.149 0.266
RESID 36 (T): C 176.394 176.394 174.009 2.385
RESID 36 (T): CA 61.340 61.340 63.823 -2.483
RESID 36 (T): CB 70.809 70.809 69.455 1.354
RESID 36 (T): H 8.456 8.456 8.079 0.377
RESID 37 (N): N 124.092 124.092 117.936 6.156
RESID 37 (N): HA 4.530 4.530 4.592 -0.062
RESID 37 (N): C 174.235 174.235 175.521 -1.286
RESID 37 (N): CA 53.064 53.064 54.092 -1.028
RESID 37 (N): CB 38.927 38.927 39.703 -0.776
RESID 37 (N): H 8.794 8.794 8.334 0.460
RESID 38 (K): N 127.969 127.969 115.600 12.369
RESID 38 (K): HA 4.004 4.004 3.951 0.053
RESID 38 (K): C 172.702 172.702 176.476 -3.774
RESID 38 (K): CA 58.458 58.458 58.503 -0.045
RESID 38 (K): CB 32.167 32.167 30.599 1.569
RESID 38 (K): H 8.962 8.962 8.653 0.309
RESID 39 (K): N 117.413 117.413 118.833 -1.420
RESID 39 (K): HA 4.258 4.258 4.272 -0.014
RESID 39 (K): C 172.261 172.261 177.685 -5.424
RESID 39 (K): CA 58.319 58.319 58.184 0.135
RESID 39 (K): CB 32.797 32.797 32.635 0.162
RESID 39 (K): H 8.314 8.314 8.272 0.042
RESID 40 (T): N 105.547 105.547 108.230 -2.683
RESID 40 (T): HA 4.465 4.465 4.482 -0.017
RESID 40 (T): C 174.021 174.021 175.574 -1.553
RESID 40 (T): CA 61.260 61.260 62.114 -0.854
RESID 40 (T): CB 70.997 70.997 69.257 1.740
RESID 40 (T): H 7.422 7.422 7.602 -0.180
RESID 41 (G): N 111.631 111.631 109.905 1.726
RESID 41 (G): C 176.727 176.727 173.535 3.192
RESID 41 (G): CA 45.730 45.730 45.267 0.463
RESID 41 (G): H 8.644 8.644 8.561 0.083
RESID 42 (Q): N 118.894 118.894 118.210 0.684
RESID 42 (Q): HA 4.669 4.669 4.821 -0.152
RESID 42 (Q): C 177.178 177.178 173.248 3.930
RESID 42 (Q): CA 53.581 53.581 52.206 1.375
RESID 42 (Q): CB 29.230 29.230 29.307 -0.077
RESID 42 (Q): H 7.662 7.662 7.594 0.068
RESID 43 (P): HA 4.595 4.595 4.198 0.397
RESID 43 (P): C 172.629 172.629 176.312 -3.683
RESID 43 (P): CA 62.822 62.822 63.630 -0.808
RESID 43 (P): CB 32.696 32.696 32.234 0.462
RESID 44 (M): N 124.162 124.162 120.393 3.769
RESID 44 (M): HA 4.432 4.432 4.637 -0.205
RESID 44 (M): C 176.474 176.474 174.392 2.082
RESID 44 (M): CA 55.419 55.419 54.978 0.441
RESID 44 (M): CB 30.555 30.555 35.788 -5.233
RESID 44 (M): H 8.874 8.874 8.514 0.360
RESID 45 (I): N 126.237 126.237 121.943 4.294
RESID 45 (I): HA 4.802 4.802 4.545 0.257
RESID 45 (I): C 176.415 176.415 174.352 2.063
RESID 45 (I): CA 59.216 59.216 59.896 -0.680
RESID 45 (I): CB 42.226 42.226 42.273 -0.047
RESID 45 (I): H 7.730 7.730 8.301 -0.571
RESID 46 (N): N 124.735 124.735 124.457 0.278
RESID 46 (N): HA 4.941 4.941 5.002 -0.061
RESID 46 (N): C 176.836 176.836 173.606 3.230
RESID 46 (N): CA 51.561 51.561 52.208 -0.647
RESID 46 (N): CB 40.470 40.470 40.611 -0.141
RESID 46 (N): H 8.384 8.384 8.729 -0.345
RESID 47 (L): N 122.487 122.487 118.624 3.863
RESID 47 (L): HA 4.715 4.715 5.085 -0.370
RESID 47 (L): C 174.190 174.190 175.750 -1.560
RESID 47 (L): CA 53.332 53.332 53.842 -0.510
RESID 47 (L): CB 42.277 42.277 45.671 -3.394
RESID 47 (L): H 8.594 8.594 8.132 0.462
RESID 48 (Y): N 121.842 121.842 122.230 -0.388
RESID 48 (Y): HA 4.767 4.767 4.898 -0.131
RESID 48 (Y): C 173.649 173.649 175.388 -1.739
RESID 48 (Y): CA 57.894 57.894 55.430 2.464
RESID 48 (Y): CB 39.199 39.199 38.118 1.081
RESID 48 (Y): H 7.666 7.666 9.037 -1.371
RESID 49 (T): N 116.554 116.554 115.419 1.135
RESID 49 (T): HA 4.806 4.806 4.447 0.359
RESID 49 (T): C 176.654 176.654 174.257 2.397
RESID 49 (T): CA 60.693 60.693 60.256 0.437
RESID 49 (T): CB 71.437 71.437 70.761 0.676
RESID 49 (T): H 8.965 8.965 8.386 0.579
RESID 50 (D): N 123.826 123.826 123.384 0.442
RESID 50 (D): HA 4.624 4.624 4.458 0.166
RESID 50 (D): C 173.380 173.380 176.311 -2.931
RESID 50 (D): CA 54.088 54.088 55.056 -0.968
RESID 50 (D): CB 42.867 42.867 42.147 0.720
RESID 50 (D): H 8.939 8.939 8.597 0.342
RESID 51 (R): N 127.794 127.794 126.164 1.630
RESID 51 (R): HA 4.045 4.045 4.321 -0.276
RESID 51 (R): C 173.101 173.101 176.628 -3.527
RESID 51 (R): CA 58.562 58.562 57.050 1.512
RESID 51 (R): CB 30.167 30.167 29.683 0.484
RESID 51 (R): H 8.958 8.958 8.679 0.279
RESID 52 (E): N 117.542 117.542 119.776 -2.234
RESID 52 (E): HA 4.278 4.278 4.340 -0.062
RESID 52 (E): C 172.201 172.201 177.773 -5.572
RESID 52 (E): CA 58.524 58.524 58.368 0.156
RESID 52 (E): CB 30.278 30.278 30.807 -0.529
RESID 52 (E): H 8.561 8.561 8.372 0.189
RESID 53 (T): N 107.065 107.065 107.611 -0.546
RESID 53 (T): HA 4.436 4.436 4.589 -0.153
RESID 53 (T): C 173.851 173.851 175.844 -1.993
RESID 53 (T): CA 61.944 61.944 61.874 0.070
RESID 53 (T): CB 71.197 71.197 71.653 -0.456
RESID 53 (T): H 8.087 8.087 8.565 -0.478
RESID 54 (G): N 111.295 111.295 111.089 0.206
RESID 54 (G): C 176.747 176.747 175.155 1.592
RESID 54 (G): CA 45.703 45.703 45.077 0.626
RESID 54 (G): H 8.423 8.423 8.048 0.375
RESID 55 (K): N 119.673 119.673 121.001 -1.328
RESID 55 (K): HA 4.353 4.353 4.366 -0.013
RESID 55 (K): C 173.854 173.854 176.628 -2.774
RESID 55 (K): CA 55.842 55.842 56.533 -0.691
RESID 55 (K): CB 33.821 33.821 33.092 0.729
RESID 55 (K): H 7.767 7.767 7.583 0.184
RESID 56 (L): N 122.426 122.426 119.056 3.370
RESID 56 (L): HA 4.356 4.356 4.372 -0.016
RESID 56 (L): C 172.534 172.534 177.326 -4.792
RESID 56 (L): CA 56.255 56.255 55.026 1.229
RESID 56 (L): CB 41.654 41.654 42.741 -1.087
RESID 56 (L): H 8.768 8.768 7.997 0.771
RESID 57 (K): N 118.264 118.264 118.087 0.177
RESID 57 (K): HA 4.288 4.288 4.536 -0.248
RESID 57 (K): C 173.648 173.648 176.818 -3.170
RESID 57 (K): CA 56.264 56.264 56.310 -0.046
RESID 57 (K): CB 34.062 34.062 34.549 -0.487
RESID 57 (K): H 8.012 8.012 8.593 -0.581
RESID 58 (G): N 108.514 108.514 106.735 1.779
RESID 58 (G): C 177.876 177.876 172.740 5.136
RESID 58 (G): CA 46.364 46.364 44.759 1.605
RESID 58 (G): H 8.334 8.334 8.150 0.184
RESID 59 (E): N 116.119 116.119 120.724 -4.605
RESID 59 (E): HA 5.521 5.521 5.099 0.422
RESID 59 (E): C 173.860 173.860 173.951 -0.091
RESID 59 (E): CA 53.025 53.025 55.243 -2.218
RESID 59 (E): CB 34.304 34.304 32.745 1.559
RESID 59 (E): H 7.202 7.202 7.742 -0.540
RESID 60 (A): N 123.607 123.607 126.303 -2.696
RESID 60 (A): HA 5.607 5.607 4.925 0.682
RESID 60 (A): C 173.923 173.923 174.908 -0.985
RESID 60 (A): CA 50.943 50.943 51.412 -0.469
RESID 60 (A): CB 24.059 24.059 23.081 0.978
RESID 60 (A): H 8.930 8.930 9.154 -0.224
RESID 61 (T): N 108.384 108.384 114.245 -5.861
RESID 61 (T): HA 5.743 5.743 4.614 1.129
RESID 61 (T): C 176.172 176.172 173.958 2.214
RESID 61 (T): CA 59.625 59.625 60.208 -0.583
RESID 61 (T): CB 71.224 71.224 69.963 1.261
RESID 61 (T): H 8.452 8.452 8.585 -0.134
RESID 62 (V): N 120.200 120.200 126.835 -6.635
RESID 62 (V): HA 4.244 4.244 3.983 0.261
RESID 62 (V): C 175.994 175.994 175.233 0.761
RESID 62 (V): CA 61.426 61.426 61.526 -0.100
RESID 62 (V): CB 34.685 34.685 32.475 2.210
RESID 62 (V): H 8.071 8.071 7.941 0.130
RESID 63 (S): N 121.689 121.689 123.666 -1.977
RESID 63 (S): HA 5.261 5.261 4.542 0.719
RESID 63 (S): C 177.943 177.943 172.936 5.007
RESID 63 (S): CA 57.662 57.662 58.670 -1.008
RESID 63 (S): CB 64.427 64.427 64.400 0.027
RESID 63 (S): H 7.695 7.695 8.068 -0.373
RESID 64 (F): N 122.640 122.640 120.532 2.108
RESID 64 (F): HA 4.854 4.854 4.970 -0.116
RESID 64 (F): C 174.605 174.605 175.283 -0.678
RESID 64 (F): CA 58.204 58.204 57.843 0.361
RESID 64 (F): CB 41.976 41.976 43.734 -1.758
RESID 64 (F): H 9.025 9.025 8.764 0.261
RESID 65 (D): N 119.943 119.943 122.508 -2.565
RESID 65 (D): HA 4.435 4.435 4.613 -0.178
RESID 65 (D): C 174.396 174.396 175.743 -1.347
RESID 65 (D): CA 57.442 57.442 55.657 1.785
RESID 65 (D): CB 42.034 42.034 42.021 0.013
RESID 65 (D): H 8.512 8.512 9.030 -0.518
RESID 66 (D): N 116.125 116.125 117.689 -1.564
RESID 66 (D): HA 5.399 5.399 5.075 0.324
RESID 66 (D): C 175.936 175.936 174.464 1.472
RESID 66 (D): CA 50.793 50.793 51.943 -1.150
RESID 66 (D): CB 42.919 42.919 43.339 -0.420
RESID 66 (D): H 8.323 8.323 7.802 0.521
RESID 67 (P): HA 4.450 4.450 4.329 0.121
RESID 67 (P): CA 66.924 66.924 66.294 0.630
RESID 67 (P): CB 29.830 29.830 30.458 -0.628
RESID 68 (P): HA 4.419 4.419 4.240 0.179
RESID 68 (P): C 171.345 171.345 179.102 -7.757
RESID 68 (P): CA 66.235 66.235 66.228 0.007
RESID 68 (P): CB 30.997 30.997 31.117 -0.120
RESID 69 (S): N 114.544 114.544 114.097 0.447
RESID 69 (S): HA 4.036 4.036 4.006 0.030
RESID 69 (S): C 176.535 176.535 175.957 0.578
RESID 69 (S): CA 61.837 61.837 61.153 0.684
RESID 69 (S): CB 62.773 62.773 62.726 0.047
RESID 69 (S): H 8.004 8.004 7.859 0.145
RESID 70 (A): N 122.649 122.649 123.680 -1.031
RESID 70 (A): HA 3.593 3.593 3.547 0.046
RESID 70 (A): C 172.686 172.686 179.171 -6.485
RESID 70 (A): CA 55.036 55.036 55.070 -0.034
RESID 70 (A): CB 17.864 17.864 18.447 -0.583
RESID 70 (A): H 7.383 7.383 7.421 -0.038
RESID 71 (K): N 116.308 116.308 119.940 -3.632
RESID 71 (K): HA 3.775 3.775 4.033 -0.258
RESID 71 (K): C 172.333 172.333 178.637 -6.304
RESID 71 (K): CA 59.002 59.002 58.667 0.335
RESID 71 (K): CB 32.442 32.442 31.931 0.511
RESID 71 (K): H 7.159 7.159 7.606 -0.447
RESID 72 (A): N 119.806 119.806 120.736 -0.930
RESID 72 (A): HA 4.166 4.166 4.093 0.073
RESID 72 (A): C 170.530 170.530 179.699 -9.169
RESID 72 (A): CA 54.715 54.715 54.785 -0.070
RESID 72 (A): CB 17.820 17.820 17.895 -0.075
RESID 72 (A): H 7.924 7.924 8.173 -0.249
RESID 73 (A): N 120.524 120.524 121.582 -1.058
RESID 73 (A): HA 4.279 4.279 4.213 0.066
RESID 73 (A): C 171.039 171.039 179.645 -8.606
RESID 73 (A): CA 55.379 55.379 54.938 0.442
RESID 73 (A): CB 19.131 19.131 18.716 0.415
RESID 73 (A): H 8.104 8.104 7.490 0.614
RESID 74 (I): N 119.875 119.875 118.441 1.434
RESID 74 (I): HA 3.414 3.414 3.709 -0.295
RESID 74 (I): C 172.435 172.435 177.609 -5.174
RESID 74 (I): CA 65.844 65.844 65.134 0.710
RESID 74 (I): CB 38.743 38.743 37.607 1.136
RESID 74 (I): H 7.574 7.574 7.960 -0.386
RESID 75 (D): N 117.867 117.867 118.473 -0.606
RESID 75 (D): HA 4.311 4.311 4.451 -0.140
RESID 75 (D): C 172.054 172.054 176.741 -4.687
RESID 75 (D): CA 57.161 57.161 56.650 0.511
RESID 75 (D): CB 40.531 40.531 41.310 -0.779
RESID 75 (D): H 7.937 7.937 7.837 0.100
RESID 76 (W): N 117.313 117.313 120.094 -2.781
RESID 76 (W): HA 4.356 4.356 4.510 -0.154
RESID 76 (W): C 173.272 173.272 176.305 -3.033
RESID 76 (W): CA 59.462 59.462 58.358 1.104
RESID 76 (W): CB 30.777 30.777 29.637 1.140
RESID 76 (W): H 8.475 8.475 7.809 0.666
RESID 77 (F): N 112.019 112.019 117.010 -4.991
RESID 77 (F): HA 4.648 4.648 4.112 0.536
RESID 77 (F): C 173.747 173.747 176.671 -2.924
RESID 77 (F): CA 59.921 59.921 60.016 -0.095
RESID 77 (F): CB 40.730 40.730 38.183 2.547
RESID 77 (F): H 8.488 8.488 7.266 1.222
RESID 78 (D): N 118.408 118.408 121.562 -3.154
RESID 78 (D): HA 4.464 4.464 4.570 -0.106
RESID 78 (D): C 172.542 172.542 176.535 -3.993
RESID 78 (D): CA 58.690 58.690 55.339 3.351
RESID 78 (D): CB 41.886 41.886 40.026 1.860
RESID 78 (D): H 7.978 7.978 8.534 -0.556
RESID 79 (G): N 115.548 115.548 104.655 10.893
RESID 79 (G): C 175.680 175.680 173.182 2.498
RESID 79 (G): CA 46.072 46.072 45.218 0.854
RESID 79 (G): H 8.615 8.615 8.496 0.119
RESID 80 (K): N 120.271 120.271 117.920 2.351
RESID 80 (K): HA 4.462 4.462 4.518 -0.056
RESID 80 (K): C 175.853 175.853 174.871 0.982
RESID 80 (K): CA 55.150 55.150 54.758 0.392
RESID 80 (K): CB 32.426 32.426 34.213 -1.787
RESID 80 (K): H 8.013 8.013 8.077 -0.064
RESID 81 (E): N 115.765 115.765 118.054 -2.289
RESID 81 (E): HA 4.698 4.698 5.134 -0.436
RESID 81 (E): C 173.263 173.263 175.694 -2.431
RESID 81 (E): CA 55.924 55.924 55.321 0.603
RESID 81 (E): CB 32.042 32.042 31.720 0.322
RESID 81 (E): H 8.201 8.201 8.496 -0.295
RESID 82 (F): N 127.080 127.080 125.297 1.783
RESID 82 (F): HA 4.496 4.496 4.529 -0.033
RESID 82 (F): C 175.349 175.349 175.461 -0.112
RESID 82 (F): CA 56.716 56.716 57.668 -0.952
RESID 82 (F): CB 41.994 41.994 39.676 2.318
RESID 82 (F): H 9.162 9.162 9.167 -0.005
RESID 83 (S): N 125.136 125.136 119.506 5.630
RESID 83 (S): HA 3.803 3.803 4.094 -0.291
RESID 83 (S): C 175.543 175.543 174.429 1.114
RESID 83 (S): CA 58.371 58.371 59.209 -0.838
RESID 83 (S): CB 62.519 62.519 62.201 0.318
RESID 83 (S): H 9.193 9.193 9.019 0.174
RESID 84 (G): N 103.581 103.581 104.471 -0.890
RESID 84 (G): C 177.188 177.188 174.051 3.137
RESID 84 (G): CA 45.052 45.052 44.893 0.159
RESID 84 (G): H 8.446 8.446 8.077 0.369
RESID 85 (N): N 119.051 119.051 121.761 -2.710
RESID 85 (N): HA 5.334 5.334 5.178 0.156
RESID 85 (N): C 178.020 178.020 172.839 5.181
RESID 85 (N): CA 50.471 50.471 51.427 -0.956
RESID 85 (N): CB 41.117 41.117 38.413 2.704
RESID 85 (N): H 7.762 7.762 8.306 -0.544
RESID 86 (P): HA 4.667 4.667 5.459 -0.792
RESID 86 (P): C 173.474 173.474 176.223 -2.749
RESID 86 (P): CA 62.710 62.710 62.155 0.555
RESID 86 (P): CB 31.870 31.870 33.207 -1.337
RESID 87 (I): N 117.270 117.270 115.583 1.687
RESID 87 (I): HA 5.146 5.146 5.234 -0.088
RESID 87 (I): C 174.495 174.495 174.500 -0.005
RESID 87 (I): CA 59.491 59.491 58.664 0.827
RESID 87 (I): CB 41.671 41.671 42.969 -1.298
RESID 87 (I): H 8.469 8.469 8.953 -0.484
RESID 88 (K): N 122.271 122.271 120.280 1.991
RESID 88 (K): HA 5.192 5.192 4.683 0.509
RESID 88 (K): C 174.393 174.393 174.945 -0.552
RESID 88 (K): CA 54.138 54.138 54.714 -0.576
RESID 88 (K): CB 35.049 35.049 33.903 1.146
RESID 88 (K): H 8.353 8.353 8.273 0.080
RESID 89 (V): N 125.661 125.661 125.136 0.525
RESID 89 (V): HA 4.963 4.963 4.862 0.101
RESID 89 (V): C 177.160 177.160 176.417 0.743
RESID 89 (V): CA 61.361 61.361 61.853 -0.492
RESID 89 (V): CB 34.770 34.770 32.719 2.051
RESID 89 (V): H 9.414 9.414 8.508 0.906
RESID 90 (S): N 119.538 119.538 121.480 -1.942
RESID 90 (S): HA 4.710 4.710 4.648 0.062
RESID 90 (S): C 176.533 176.533 174.396 2.137
RESID 90 (S): CA 56.936 56.936 56.906 0.030
RESID 90 (S): CB 66.470 66.470 65.454 1.016
RESID 90 (S): H 8.945 8.945 8.246 0.699
RESID 91 (F): N 120.115 120.115 121.222 -1.107
RESID 91 (F): HA 4.673 4.673 4.685 -0.012
RESID 91 (F): C 173.349 173.349 175.832 -2.483
RESID 91 (F): CA 61.155 61.155 56.052 5.103
RESID 91 (F): CB 39.503 39.503 37.855 1.648
RESID 91 (F): H 8.919 8.919 8.623 0.296
RESID 92 (A): N 124.386 124.386 122.101 2.285
RESID 92 (A): HA 4.356 4.356 4.228 0.128
RESID 92 (A): C 172.984 172.984 176.855 -3.871
RESID 92 (A): CA 52.098 52.098 53.407 -1.309
RESID 92 (A): CB 19.406 19.406 17.070 2.336
RESID 92 (A): H 8.563 8.563 7.783 0.780
RESID 93 (T): N 116.073 116.073 112.269 3.804
RESID 93 (T): HA 4.208 4.208 4.451 -0.243
RESID 93 (T): C 176.032 176.032 173.320 2.712
RESID 93 (T): CA 62.255 62.255 61.531 0.724
RESID 93 (T): CB 69.708 69.708 71.483 -1.775
RESID 93 (T): H 8.312 8.312 7.943 0.369
RESID 94 (R): N 124.359 124.359 120.129 4.230
RESID 94 (R): HA 4.337 4.337 4.113 0.224
RESID 94 (R): C 174.426 174.426 175.413 -0.987
RESID 94 (R): CA 56.055 56.055 56.844 -0.789
RESID 94 (R): CB 30.911 30.911 30.168 0.743
RESID 94 (R): H 8.493 8.493 8.568 -0.075
RESID 95 (R): N 122.515 122.515 124.460 -1.945
RESID 95 (R): HA 4.228 4.228 4.493 -0.265
RESID 95 (R): C 174.306 174.306 175.654 -1.348
RESID 95 (R): CA 56.142 56.142 55.521 0.621
RESID 95 (R): CB 30.966 30.966 29.852 1.114
RESID 95 (R): H 8.343 8.343 8.445 -0.102
RESID 96 (A): N 125.127 125.127 124.194 0.933
RESID 96 (A): HA 4.209 4.209 4.205 0.004
RESID 96 (A): C 173.226 173.226 177.262 -4.036
RESID 96 (A): CA 52.770 52.770 52.078 0.692
RESID 96 (A): CB 19.193 19.193 18.354 0.839
RESID 96 (A): H 8.402 8.402 8.084 0.318
RESID 97 (D): N 118.483 118.483 119.880 -1.397
RESID 97 (D): HA 4.498 4.498 4.122 0.376
RESID 97 (D): C 174.302 174.302 175.821 -1.519
RESID 97 (D): CA 54.091 54.091 53.760 0.332
RESID 97 (D): CB 40.907 40.907 40.986 -0.079
RESID 97 (D): H 8.206 8.206 8.375 -0.169
RESID 98 (F): N 120.321 120.321 114.288 6.033
RESID 98 (F): HA 4.490 4.490 4.898 -0.408
RESID 98 (F): C 174.878 174.878 174.041 0.837
RESID 98 (F): CA 58.160 58.160 56.885 1.275
RESID 98 (F): CB 39.303 39.303 39.886 -0.583
RESID 98 (F): H 7.990 7.990 8.197 -0.207
RESID 99 (N): N 120.016 120.016 117.658 2.358
RESID 99 (N): HA 4.609 4.609 4.870 -0.261
RESID 99 (N): C 175.348 175.348 173.779 1.569
RESID 99 (N): CA 53.313 53.313 53.079 0.234
RESID 99 (N): CB 38.727 38.727 39.361 -0.634
RESID 99 (N): H 8.336 8.336 8.625 -0.289
RESID 100 (R): N 121.374 121.374 120.476 0.898
RESID 100 (R): HA 4.273 4.273 4.652 -0.379
RESID 100 (R): C 173.627 173.627 176.677 -3.050
RESID 100 (R): CA 56.492 56.492 55.704 0.788
RESID 100 (R): CB 30.519 30.519 31.103 -0.584
RESID 100 (R): H 8.181 8.181 8.113 0.068
RESID 101 (G): N 109.586 109.586 108.260 1.326
RESID 101 (G): C 175.739 175.739 174.022 1.717
RESID 101 (G): CA 45.380 45.380 43.977 1.403
RESID 101 (G): H 8.413 8.413 8.566 -0.153
RESID 102 (G): N 108.692 108.692 106.625 2.067
RESID 102 (G): C 176.286 176.286 174.363 1.923
RESID 102 (G): CA 45.338 45.338 44.370 0.968
RESID 102 (G): H 8.281 8.281 8.072 0.209
RESID 103 (G): N 108.844 108.844 107.810 1.034
RESID 103 (G): C 175.798 175.798 173.850 1.948
RESID 103 (G): CA 45.346 45.346 44.836 0.510
RESID 103 (G): H 8.364 8.364 8.448 -0.084
RESID 104 (N): N 118.527 118.527 122.420 -3.893
RESID 104 (N): HA 4.718 4.718 4.670 0.048
RESID 104 (N): C 174.547 174.547 176.297 -1.750
RESID 104 (N): CA 53.209 53.209 53.323 -0.114
RESID 104 (N): CB 38.879 38.879 39.204 -0.325
RESID 104 (N): H 8.438 8.438 8.459 -0.021
RESID 105 (G): N 109.166 109.166 112.744 -3.578
RESID 105 (G): C 176.074 176.074 174.479 1.595
RESID 105 (G): CA 45.602 45.602 45.309 0.293
RESID 105 (G): H 8.477 8.477 8.417 0.060
RESID 106 (R): N 120.341 120.341 120.528 -0.187
RESID 106 (R): HA 4.351 4.351 4.173 0.178
RESID 106 (R): C 173.491 173.491 177.088 -3.597
RESID 106 (R): CA 56.227 56.227 56.489 -0.262
RESID 106 (R): CB 30.629 30.629 30.828 -0.200
RESID 106 (R): H 8.244 8.244 8.159 0.085
RESID 107 (G): N 109.856 109.856 108.987 0.869
RESID 107 (G): C 175.834 175.834 173.671 2.163
RESID 107 (G): CA 45.441 45.441 45.343 0.098
RESID 107 (G): H 8.522 8.522 9.019 -0.497
N HA C CA CB H
RESID 3 (D): 2.412 -0.065 -2.815 -0.231 -0.191 0.169
RESID 4 (N): 4.162 0.338 -1.300 -1.824 1.164 -0.094
RESID 5 (S): 1.290 -0.165 1.503 1.825 -0.960 0.110
RESID 6 (D): -1.602 0.085 -0.598 -2.223 -0.038 -0.029
RESID 7 (N): 2.825 0.154 1.182 -0.643 0.136 0.196
RESID 8 (N): 1.060 0.129 0.401 -0.535 -0.963 -0.082
RESID 9 (T): 3.827 0.857 3.090 -1.406 1.623 0.937
RESID 10 (I): 1.419 0.305 2.709 0.945 -1.882 -0.062
RESID 11 (F): 3.208 0.663 2.627 -0.558 0.695 1.650
RESID 12 (V): 1.377 0.406 2.501 -1.573 2.422 -0.232
RESID 13 (Q): -4.840 0.165 -0.034 -0.513 1.883 0.724
RESID 14 (G): -3.183 ----- 1.874 0.291 ----- -0.099
RESID 15 (L): -3.854 -0.194 -2.350 -1.182 0.569 0.208
RESID 16 (G): 0.716 ----- 4.476 -0.846 ----- 0.300
RESID 17 (E): -6.217 -0.374 -1.677 1.015 0.523 -0.265
RESID 18 (N): 0.398 0.203 1.178 -0.569 -1.369 0.424
RESID 19 (V): -5.324 0.404 2.889 -2.283 1.931 -1.063
RESID 20 (T): -6.063 0.075 0.553 -1.193 0.661 -0.236
RESID 21 (I): -1.385 -0.138 -4.199 -0.295 0.031 0.318
RESID 22 (E): -1.923 -0.019 -6.894 0.989 0.823 0.313
RESID 23 (S): 0.752 0.105 -4.229 -0.644 0.042 0.205
RESID 24 (V): 2.948 -0.409 -4.656 0.775 -0.378 -0.531
RESID 25 (A): 1.737 -0.145 -7.473 0.896 -0.552 0.272
RESID 26 (D): -2.473 -0.203 -5.161 0.578 -0.380 0.270
RESID 27 (Y): 0.342 -0.451 -3.345 2.297 0.445 -0.330
RESID 28 (F): -7.549 0.221 -1.635 5.506 1.472 -0.169
RESID 29 (K): 1.058 0.126 -2.798 3.008 -1.066 0.518
RESID 30 (Q): -3.159 -0.229 -3.296 0.026 0.887 -0.649
RESID 31 (I): -2.189 0.156 0.439 -3.650 1.740 -0.739
RESID 32 (G): 3.815 ----- 7.596 0.206 ----- -0.418
RESID 33 (I): -3.539 -0.378 -1.848 0.791 -0.785 -0.257
RESID 34 (I): 4.667 -0.258 -1.383 1.621 -0.734 0.190
RESID 35 (K): 1.275 -0.246 -1.727 0.344 2.358 0.083
RESID 36 (T): -2.062 0.266 2.385 -2.483 1.354 0.377
RESID 37 (N): 6.156 -0.062 -1.286 -1.028 -0.776 0.460
RESID 38 (K): 12.369 0.053 -3.774 -0.045 1.569 0.309
RESID 39 (K): -1.420 -0.014 -5.424 0.135 0.162 0.042
RESID 40 (T): -2.683 -0.017 -1.553 -0.854 1.740 -0.180
RESID 41 (G): 1.726 ----- 3.192 0.463 ----- 0.083
RESID 42 (Q): 0.684 -0.152 3.930 1.375 -0.077 0.068
RESID 43 (P): ----- 0.397 -3.683 -0.808 0.462 -----
RESID 44 (M): 3.769 -0.205 2.082 0.441 -5.233 0.360
RESID 45 (I): 4.294 0.257 2.063 -0.680 -0.047 -0.571
RESID 46 (N): 0.278 -0.061 3.230 -0.647 -0.141 -0.345
RESID 47 (L): 3.863 -0.370 -1.560 -0.510 -3.394 0.462
RESID 48 (Y): -0.388 -0.131 -1.739 2.464 1.081 -1.371
RESID 49 (T): 1.135 0.359 2.397 0.437 0.676 0.579
RESID 50 (D): 0.442 0.166 -2.931 -0.968 0.720 0.342
RESID 51 (R): 1.630 -0.276 -3.527 1.512 0.484 0.279
RESID 52 (E): -2.234 -0.062 -5.572 0.156 -0.529 0.189
RESID 53 (T): -0.546 -0.153 -1.993 0.070 -0.456 -0.478
RESID 54 (G): 0.206 ----- 1.592 0.626 ----- 0.375
RESID 55 (K): -1.328 -0.013 -2.774 -0.691 0.729 0.184
RESID 56 (L): 3.370 -0.016 -4.792 1.229 -1.087 0.771
RESID 57 (K): 0.177 -0.248 -3.170 -0.046 -0.487 -0.581
RESID 58 (G): 1.779 ----- 5.136 1.605 ----- 0.184
RESID 59 (E): -4.605 0.422 -0.091 -2.218 1.559 -0.540
RESID 60 (A): -2.696 0.682 -0.985 -0.469 0.978 -0.224
RESID 61 (T): -5.861 1.129 2.214 -0.583 1.261 -0.134
RESID 62 (V): -6.635 0.261 0.761 -0.100 2.210 0.130
RESID 63 (S): -1.977 0.719 5.007 -1.008 0.027 -0.373
RESID 64 (F): 2.108 -0.116 -0.678 0.361 -1.758 0.261
RESID 65 (D): -2.565 -0.178 -1.347 1.785 0.013 -0.518
RESID 66 (D): -1.564 0.324 1.472 -1.150 -0.420 0.521
RESID 67 (P): ----- 0.121 ----- 0.630 -0.628 -----
RESID 68 (P): ----- 0.179 -7.757 0.007 -0.120 -----
RESID 69 (S): 0.447 0.030 0.578 0.684 0.047 0.145
RESID 70 (A): -1.031 0.046 -6.485 -0.034 -0.583 -0.038
RESID 71 (K): -3.632 -0.258 -6.304 0.335 0.511 -0.447
RESID 72 (A): -0.930 0.073 -9.169 -0.070 -0.075 -0.249
RESID 73 (A): -1.058 0.066 -8.606 0.442 0.415 0.614
RESID 74 (I): 1.434 -0.295 -5.174 0.710 1.136 -0.386
RESID 75 (D): -0.606 -0.140 -4.687 0.511 -0.779 0.100
RESID 76 (W): -2.781 -0.154 -3.033 1.104 1.140 0.666
RESID 77 (F): -4.991 0.536 -2.924 -0.095 2.547 1.222
RESID 78 (D): -3.154 -0.106 -3.993 3.351 1.860 -0.556
RESID 79 (G): 10.893 ----- 2.498 0.854 ----- 0.119
RESID 80 (K): 2.351 -0.056 0.982 0.392 -1.787 -0.064
RESID 81 (E): -2.289 -0.436 -2.431 0.603 0.322 -0.295
RESID 82 (F): 1.783 -0.033 -0.112 -0.952 2.318 -0.005
RESID 83 (S): 5.630 -0.291 1.114 -0.838 0.318 0.174
RESID 84 (G): -0.890 ----- 3.137 0.159 ----- 0.369
RESID 85 (N): -2.710 0.156 5.181 -0.956 2.704 -0.544
RESID 86 (P): ----- -0.792 -2.749 0.555 -1.337 -----
RESID 87 (I): 1.687 -0.088 -0.005 0.827 -1.298 -0.484
RESID 88 (K): 1.991 0.509 -0.552 -0.576 1.146 0.080
RESID 89 (V): 0.525 0.101 0.743 -0.492 2.051 0.906
RESID 90 (S): -1.942 0.062 2.137 0.030 1.016 0.699
RESID 91 (F): -1.107 -0.012 -2.483 5.103 1.648 0.296
RESID 92 (A): 2.285 0.128 -3.871 -1.309 2.336 0.780
RESID 93 (T): 3.804 -0.243 2.712 0.724 -1.775 0.369
RESID 94 (R): 4.230 0.224 -0.987 -0.789 0.743 -0.075
RESID 95 (R): -1.945 -0.265 -1.348 0.621 1.114 -0.102
RESID 96 (A): 0.933 0.004 -4.036 0.692 0.839 0.318
RESID 97 (D): -1.397 0.376 -1.519 0.332 -0.079 -0.169
RESID 98 (F): 6.033 -0.408 0.837 1.275 -0.583 -0.207
RESID 99 (N): 2.358 -0.261 1.569 0.234 -0.634 -0.289
RESID 100 (R): 0.898 -0.379 -3.050 0.788 -0.584 0.068
RESID 101 (G): 1.326 ----- 1.717 1.403 ----- -0.153
RESID 102 (G): 2.067 ----- 1.923 0.968 ----- 0.209
RESID 103 (G): 1.034 ----- 1.948 0.510 ----- -0.084
RESID 104 (N): -3.893 0.048 -1.750 -0.114 -0.325 -0.021
RESID 105 (G): -3.578 ----- 1.595 0.293 ----- 0.060
RESID 106 (R): -0.187 0.178 -3.597 -0.262 -0.200 0.085
RESID 107 (G): 0.869 ----- 2.163 0.098 ----- -0.497
DATA CS_STAT_INFO N RMS: 3.353 ppm Count: 102 Average Difference: -0.102 +/- 3.368 ppm
DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 114 Average Difference: -0.050 +/- 0.321 ppm
DATA CS_STAT_INFO C RMS: 3.380 ppm Count: 105 Average Difference: 0.864 +/- 3.284 ppm
DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 106 Average Difference: -0.157 +/- 1.322 ppm
DATA CS_STAT_INFO CB RMS: 1.323 ppm Count: 93 Average Difference: -0.270 +/- 1.302 ppm
DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 102 Average Difference: -0.052 +/- 0.455 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 122.219 -0.527
RESID 2 (Q): HA 4.266 4.266 4.300 -0.034
RESID 2 (Q): C 175.248 175.248 175.087 0.161
RESID 2 (Q): CA 55.996 55.996 55.794 0.202
RESID 2 (Q): CB 29.639 29.639 29.057 0.582
RESID 2 (Q): H 8.621 8.621 8.265 0.356
RESID 3 (D): N 121.801 121.801 121.249 0.552
RESID 3 (D): HA 4.568 4.568 4.539 0.029
RESID 3 (D): C 174.336 174.336 175.442 -1.106
RESID 3 (D): CA 54.062 54.062 54.101 -0.039
RESID 3 (D): CB 41.071 41.071 41.007 0.064
RESID 3 (D): H 8.436 8.436 8.570 -0.134
RESID 4 (N): N 120.292 120.292 119.965 0.327
RESID 4 (N): HA 4.637 4.637 4.781 -0.144
RESID 4 (N): C 174.415 174.415 174.528 -0.113
RESID 4 (N): CA 53.861 53.861 52.413 1.448
RESID 4 (N): CB 38.534 38.534 39.572 -1.038
RESID 4 (N): H 8.528 8.528 8.239 0.289
RESID 5 (S): N 117.091 117.091 114.552 2.539
RESID 5 (S): HA 4.163 4.163 4.505 -0.342
RESID 5 (S): C 176.370 176.370 174.897 1.473
RESID 5 (S): CA 60.846 60.846 60.472 0.374
RESID 5 (S): CB 63.136 63.136 63.431 -0.295
RESID 5 (S): H 8.470 8.470 8.667 -0.197
RESID 6 (D): N 119.436 119.436 117.588 1.848
RESID 6 (D): HA 4.695 4.695 4.579 0.116
RESID 6 (D): C 175.048 175.048 176.337 -1.289
RESID 6 (D): CA 53.094 53.094 54.516 -1.422
RESID 6 (D): CB 40.935 40.935 40.750 0.185
RESID 6 (D): H 8.218 8.218 8.030 0.188
RESID 7 (N): N 119.696 119.696 118.913 0.783
RESID 7 (N): HA 4.628 4.628 4.414 0.214
RESID 7 (N): C 176.539 176.539 175.088 1.451
RESID 7 (N): CA 53.158 53.158 54.257 -1.099
RESID 7 (N): CB 38.859 38.859 37.718 1.141
RESID 7 (N): H 7.734 7.734 8.811 -1.077
RESID 8 (N): N 119.436 119.436 118.194 1.242
RESID 8 (N): HA 4.868 4.868 4.543 0.325
RESID 8 (N): C 175.327 175.327 175.255 0.072
RESID 8 (N): CA 53.204 53.204 54.702 -1.498
RESID 8 (N): CB 38.495 38.495 39.216 -0.721
RESID 8 (N): H 8.350 8.350 8.461 -0.111
RESID 9 (T): N 118.650 118.650 114.886 3.764
RESID 9 (T): HA 5.557 5.557 4.498 1.059
RESID 9 (T): C 177.117 177.117 174.106 3.011
RESID 9 (T): CA 62.314 62.314 62.876 -0.562
RESID 9 (T): CB 71.225 71.225 69.615 1.610
RESID 9 (T): H 8.428 8.428 7.582 0.846
RESID 10 (I): N 118.556 118.556 119.623 -1.067
RESID 10 (I): HA 5.165 5.165 5.077 0.088
RESID 10 (I): C 176.837 176.837 174.266 2.571
RESID 10 (I): CA 59.298 59.298 58.471 0.827
RESID 10 (I): CB 39.880 39.880 42.135 -2.255
RESID 10 (I): H 8.770 8.770 8.424 0.346
RESID 11 (F): N 123.798 123.798 118.993 4.805
RESID 11 (F): HA 5.420 5.420 5.170 0.250
RESID 11 (F): C 177.066 177.066 173.810 3.256
RESID 11 (F): CA 55.362 55.362 55.748 -0.387
RESID 11 (F): CB 41.868 41.868 41.447 0.421
RESID 11 (F): H 9.548 9.548 7.854 1.694
RESID 12 (V): N 127.993 127.993 125.199 2.794
RESID 12 (V): HA 4.958 4.958 4.596 0.362
RESID 12 (V): C 176.965 176.965 175.283 1.682
RESID 12 (V): CA 59.835 59.835 60.167 -0.332
RESID 12 (V): CB 34.800 34.800 32.192 2.608
RESID 12 (V): H 8.940 8.940 9.339 -0.399
RESID 13 (Q): N 122.289 122.289 126.277 -3.988
RESID 13 (Q): HA 4.779 4.779 5.223 -0.444
RESID 13 (Q): C 175.631 175.631 175.865 -0.234
RESID 13 (Q): CA 54.110 54.110 54.605 -0.494
RESID 13 (Q): CB 34.132 34.132 32.434 1.698
RESID 13 (Q): H 8.747 8.747 8.569 0.178
RESID 14 (G): N 109.212 109.212 114.284 -5.072
RESID 14 (G): C 175.436 175.436 172.792 2.644
RESID 14 (G): CA 45.430 45.430 45.540 -0.110
RESID 14 (G): H 8.236 8.236 8.967 -0.731
RESID 15 (L): N 117.824 117.824 118.836 -1.012
RESID 15 (L): HA 3.706 3.706 4.665 -0.959
RESID 15 (L): C 174.111 174.111 176.443 -2.332
RESID 15 (L): CA 55.718 55.718 54.371 1.347
RESID 15 (L): CB 42.433 42.433 42.319 0.114
RESID 15 (L): H 8.442 8.442 7.560 0.882
RESID 16 (G): N 105.063 105.063 107.738 -2.675
RESID 16 (G): C 177.771 177.771 173.845 3.926
RESID 16 (G): CA 44.094 44.094 44.568 -0.474
RESID 16 (G): H 8.006 8.006 7.739 0.267
RESID 17 (E): N 113.781 113.781 119.156 -5.375
RESID 17 (E): HA 4.119 4.119 3.840 0.279
RESID 17 (E): C 173.937 173.937 175.323 -1.386
RESID 17 (E): CA 57.281 57.281 57.198 0.083
RESID 17 (E): CB 30.436 30.436 29.048 1.388
RESID 17 (E): H 8.134 8.134 8.556 -0.422
RESID 18 (N): N 116.660 116.660 113.445 3.215
RESID 18 (N): HA 4.941 4.941 4.570 0.371
RESID 18 (N): C 175.900 175.900 174.092 1.808
RESID 18 (N): CA 52.478 52.478 52.764 -0.286
RESID 18 (N): CB 38.485 38.485 39.511 -1.026
RESID 18 (N): H 8.407 8.407 7.890 0.517
RESID 19 (V): N 118.323 118.323 122.231 -3.908
RESID 19 (V): HA 4.152 4.152 3.911 0.241
RESID 19 (V): C 177.655 177.655 174.961 2.694
RESID 19 (V): CA 61.877 61.877 63.044 -1.167
RESID 19 (V): CB 32.513 32.513 31.313 1.200
RESID 19 (V): H 6.855 6.855 7.719 -0.864
RESID 20 (T): N 111.636 111.636 118.961 -7.325
RESID 20 (T): HA 4.719 4.719 4.652 0.067
RESID 20 (T): C 175.266 175.266 174.761 0.505
RESID 20 (T): CA 58.698 58.698 59.408 -0.710
RESID 20 (T): CB 72.948 72.948 72.120 0.828
RESID 20 (T): H 7.328 7.328 7.602 -0.274
RESID 21 (I): N 122.147 122.147 123.202 -1.055
RESID 21 (I): HA 3.518 3.518 3.714 -0.196
RESID 21 (I): C 173.198 173.198 177.716 -4.518
RESID 21 (I): CA 65.772 65.772 63.885 1.887
RESID 21 (I): CB 37.583 37.583 36.985 0.598
RESID 21 (I): H 9.074 9.074 8.694 0.380
RESID 22 (E): N 118.154 118.154 118.945 -0.791
RESID 22 (E): HA 3.986 3.986 4.055 -0.069
RESID 22 (E): C 171.799 171.799 178.280 -6.481
RESID 22 (E): CA 60.613 60.613 59.693 0.920
RESID 22 (E): CB 28.791 28.791 28.501 0.290
RESID 22 (E): H 8.814 8.814 8.472 0.342
RESID 23 (S): N 115.921 115.921 115.580 0.341
RESID 23 (S): HA 4.384 4.384 4.356 0.028
RESID 23 (S): C 172.447 172.447 176.902 -4.455
RESID 23 (S): CA 61.239 61.239 61.537 -0.298
RESID 23 (S): CB 62.838 62.838 62.704 0.134
RESID 23 (S): H 8.236 8.236 8.334 -0.098
RESID 24 (V): N 124.867 124.867 122.935 1.932
RESID 24 (V): HA 3.748 3.748 4.164 -0.416
RESID 24 (V): C 173.016 173.016 177.662 -4.646
RESID 24 (V): CA 67.254 67.254 66.262 0.992
RESID 24 (V): CB 31.533 31.533 31.588 -0.055
RESID 24 (V): H 7.973 7.973 8.266 -0.293
RESID 25 (A): N 123.198 123.198 120.953 2.245
RESID 25 (A): HA 3.899 3.899 3.944 -0.045
RESID 25 (A): C 171.061 171.061 178.491 -7.430
RESID 25 (A): CA 55.695 55.695 54.864 0.831
RESID 25 (A): CB 17.738 17.738 18.299 -0.561
RESID 25 (A): H 8.695 8.695 8.465 0.230
RESID 26 (D): N 115.503 115.503 117.954 -2.451
RESID 26 (D): HA 4.323 4.323 4.522 -0.199
RESID 26 (D): C 173.108 173.108 178.000 -4.892
RESID 26 (D): CA 57.323 57.323 56.422 0.901
RESID 26 (D): CB 41.052 41.052 41.308 -0.256
RESID 26 (D): H 8.312 8.312 8.067 0.245
RESID 27 (Y): N 119.224 119.224 118.187 1.037
RESID 27 (Y): HA 4.200 4.200 4.566 -0.366
RESID 27 (Y): C 172.908 172.908 176.269 -3.361
RESID 27 (Y): CA 61.016 61.016 58.944 2.072
RESID 27 (Y): CB 39.932 39.932 39.207 0.725
RESID 27 (Y): H 7.533 7.533 7.656 -0.123
RESID 28 (F): N 112.595 112.595 118.824 -6.229
RESID 28 (F): HA 4.330 4.330 4.094 0.236
RESID 28 (F): C 173.082 173.082 174.937 -1.855
RESID 28 (F): CA 61.784 61.784 57.455 4.329
RESID 28 (F): CB 40.003 40.003 38.974 1.029
RESID 28 (F): H 7.974 7.974 8.087 -0.113
RESID 29 (K): N 118.820 118.820 117.832 0.988
RESID 29 (K): HA 4.917 4.917 4.739 0.178
RESID 29 (K): C 173.682 173.682 176.609 -2.927
RESID 29 (K): CA 58.280 58.280 56.161 2.119
RESID 29 (K): CB 31.291 31.291 31.651 -0.360
RESID 29 (K): H 8.325 8.325 7.685 0.640
RESID 30 (Q): N 116.232 116.232 117.426 -1.194
RESID 30 (Q): HA 4.135 4.135 4.164 -0.029
RESID 30 (Q): C 173.790 173.790 176.702 -2.912
RESID 30 (Q): CA 57.546 57.546 57.301 0.245
RESID 30 (Q): CB 29.898 29.898 28.759 1.139
RESID 30 (Q): H 7.518 7.518 8.078 -0.560
RESID 31 (I): N 116.489 116.489 119.073 -2.584
RESID 31 (I): HA 4.239 4.239 3.860 0.379
RESID 31 (I): C 175.599 175.599 175.875 -0.276
RESID 31 (I): CA 58.221 58.221 61.395 -3.174
RESID 31 (I): CB 40.334 40.334 38.490 1.844
RESID 31 (I): H 7.809 7.809 7.680 0.129
RESID 32 (G): N 107.416 107.416 104.036 3.380
RESID 32 (G): C 180.182 180.182 172.233 7.949
RESID 32 (G): CA 44.994 44.994 44.413 0.581
RESID 32 (G): H 7.344 7.344 7.294 0.050
RESID 33 (I): N 117.784 117.784 120.922 -3.138
RESID 33 (I): HA 4.089 4.089 4.258 -0.169
RESID 33 (I): C 173.301 173.301 176.187 -2.886
RESID 33 (I): CA 61.641 61.641 61.862 -0.222
RESID 33 (I): CB 38.659 38.659 38.350 0.309
RESID 33 (I): H 8.173 8.173 8.449 -0.276
RESID 34 (I): N 131.781 131.781 126.479 5.302
RESID 34 (I): HA 3.787 3.787 4.258 -0.471
RESID 34 (I): C 174.663 174.663 175.935 -1.272
RESID 34 (I): CA 61.370 61.370 60.307 1.063
RESID 34 (I): CB 37.995 37.995 39.085 -1.090
RESID 34 (I): H 8.687 8.687 8.250 0.437
RESID 35 (K): N 130.372 130.372 128.438 1.934
RESID 35 (K): HA 4.084 4.084 4.010 0.074
RESID 35 (K): C 175.376 175.376 176.004 -0.628
RESID 35 (K): CA 57.473 57.473 56.940 0.533
RESID 35 (K): CB 33.664 33.664 31.526 2.138
RESID 35 (K): H 8.680 8.680 8.836 -0.156
RESID 36 (T): N 118.312 118.312 122.377 -4.065
RESID 36 (T): HA 4.415 4.415 4.260 0.155
RESID 36 (T): C 176.394 176.394 173.929 2.465
RESID 36 (T): CA 61.340 61.340 63.444 -2.104
RESID 36 (T): CB 70.809 70.809 69.802 1.007
RESID 36 (T): H 8.456 8.456 8.034 0.422
RESID 37 (N): N 124.092 124.092 122.300 1.792
RESID 37 (N): HA 4.530 4.530 4.659 -0.129
RESID 37 (N): C 174.235 174.235 175.887 -1.652
RESID 37 (N): CA 53.064 53.064 53.295 -0.231
RESID 37 (N): CB 38.927 38.927 40.350 -1.423
RESID 37 (N): H 8.794 8.794 8.781 0.013
RESID 38 (K): N 127.969 127.969 121.777 6.192
RESID 38 (K): HA 4.004 4.004 4.406 -0.402
RESID 38 (K): C 172.702 172.702 176.607 -3.905
RESID 38 (K): CA 58.458 58.458 58.426 0.032
RESID 38 (K): CB 32.167 32.167 32.823 -0.656
RESID 38 (K): H 8.962 8.962 8.615 0.347
RESID 39 (K): N 117.413 117.413 118.015 -0.602
RESID 39 (K): HA 4.258 4.258 4.321 -0.063
RESID 39 (K): C 172.261 172.261 177.585 -5.324
RESID 39 (K): CA 58.319 58.319 57.997 0.322
RESID 39 (K): CB 32.797 32.797 32.411 0.386
RESID 39 (K): H 8.314 8.314 8.269 0.045
RESID 40 (T): N 105.547 105.547 108.619 -3.072
RESID 40 (T): HA 4.465 4.465 4.535 -0.070
RESID 40 (T): C 174.021 174.021 175.542 -1.521
RESID 40 (T): CA 61.260 61.260 61.783 -0.524
RESID 40 (T): CB 70.997 70.997 69.514 1.483
RESID 40 (T): H 7.422 7.422 7.605 -0.183
RESID 41 (G): N 111.631 111.631 111.689 -0.058
RESID 41 (G): C 176.727 176.727 173.438 3.289
RESID 41 (G): CA 45.730 45.730 45.453 0.278
RESID 41 (G): H 8.644 8.644 8.507 0.137
RESID 42 (Q): N 118.894 118.894 118.197 0.697
RESID 42 (Q): HA 4.669 4.669 4.808 -0.139
RESID 42 (Q): C 177.178 177.178 173.556 3.622
RESID 42 (Q): CA 53.581 53.581 52.218 1.363
RESID 42 (Q): CB 29.230 29.230 29.235 -0.005
RESID 42 (Q): H 7.662 7.662 7.614 0.048
RESID 43 (P): HA 4.595 4.595 4.197 0.398
RESID 43 (P): C 172.629 172.629 176.143 -3.514
RESID 43 (P): CA 62.822 62.822 63.734 -0.912
RESID 43 (P): CB 32.696 32.696 32.136 0.560
RESID 44 (M): N 124.162 124.162 120.453 3.709
RESID 44 (M): HA 4.432 4.432 4.603 -0.171
RESID 44 (M): C 176.474 176.474 174.369 2.105
RESID 44 (M): CA 55.419 55.419 54.794 0.625
RESID 44 (M): CB 30.555 30.555 35.510 -4.955
RESID 44 (M): H 8.874 8.874 8.455 0.419
RESID 45 (I): N 126.237 126.237 123.234 3.003
RESID 45 (I): HA 4.802 4.802 4.577 0.225
RESID 45 (I): C 176.415 176.415 174.297 2.118
RESID 45 (I): CA 59.216 59.216 59.857 -0.641
RESID 45 (I): CB 42.226 42.226 42.594 -0.368
RESID 45 (I): H 7.730 7.730 8.359 -0.629
RESID 46 (N): N 124.735 124.735 124.075 0.660
RESID 46 (N): HA 4.941 4.941 5.006 -0.065
RESID 46 (N): C 176.836 176.836 173.569 3.267
RESID 46 (N): CA 51.561 51.561 51.305 0.256
RESID 46 (N): CB 40.470 40.470 39.670 0.800
RESID 46 (N): H 8.384 8.384 8.784 -0.400
RESID 47 (L): N 122.487 122.487 116.560 5.927
RESID 47 (L): HA 4.715 4.715 4.811 -0.096
RESID 47 (L): C 174.190 174.190 175.017 -0.827
RESID 47 (L): CA 53.332 53.332 54.104 -0.772
RESID 47 (L): CB 42.277 42.277 45.006 -2.729
RESID 47 (L): H 8.594 8.594 7.823 0.771
RESID 48 (Y): N 121.842 121.842 119.297 2.545
RESID 48 (Y): HA 4.767 4.767 4.957 -0.190
RESID 48 (Y): C 173.649 173.649 175.100 -1.451
RESID 48 (Y): CA 57.894 57.894 56.463 1.431
RESID 48 (Y): CB 39.199 39.199 41.796 -2.597
RESID 48 (Y): H 7.666 7.666 8.399 -0.733
RESID 49 (T): N 116.554 116.554 115.178 1.376
RESID 49 (T): HA 4.806 4.806 4.522 0.284
RESID 49 (T): C 176.654 176.654 172.838 3.816
RESID 49 (T): CA 60.693 60.693 60.351 0.342
RESID 49 (T): CB 71.437 71.437 70.862 0.575
RESID 49 (T): H 8.965 8.965 8.363 0.602
RESID 50 (D): N 123.826 123.826 122.986 0.840
RESID 50 (D): HA 4.624 4.624 4.678 -0.054
RESID 50 (D): C 173.380 173.380 177.043 -3.663
RESID 50 (D): CA 54.088 54.088 54.382 -0.294
RESID 50 (D): CB 42.867 42.867 42.719 0.148
RESID 50 (D): H 8.939 8.939 8.846 0.093
RESID 51 (R): N 127.794 127.794 123.585 4.209
RESID 51 (R): HA 4.045 4.045 4.390 -0.345
RESID 51 (R): C 173.101 173.101 177.049 -3.948
RESID 51 (R): CA 58.562 58.562 56.940 1.622
RESID 51 (R): CB 30.167 30.167 29.954 0.213
RESID 51 (R): H 8.958 8.958 8.499 0.459
RESID 52 (E): N 117.542 117.542 121.487 -3.945
RESID 52 (E): HA 4.278 4.278 4.166 0.112
RESID 52 (E): C 172.201 172.201 177.318 -5.117
RESID 52 (E): CA 58.524 58.524 58.787 -0.263
RESID 52 (E): CB 30.278 30.278 29.604 0.674
RESID 52 (E): H 8.561 8.561 8.206 0.355
RESID 53 (T): N 107.065 107.065 108.165 -1.100
RESID 53 (T): HA 4.436 4.436 4.484 -0.048
RESID 53 (T): C 173.851 173.851 175.284 -1.433
RESID 53 (T): CA 61.944 61.944 62.319 -0.375
RESID 53 (T): CB 71.197 71.197 70.009 1.188
RESID 53 (T): H 8.087 8.087 7.492 0.595
RESID 54 (G): N 111.295 111.295 111.123 0.172
RESID 54 (G): C 176.747 176.747 173.567 3.180
RESID 54 (G): CA 45.703 45.703 45.064 0.639
RESID 54 (G): H 8.423 8.423 8.156 0.267
RESID 55 (K): N 119.673 119.673 120.054 -0.381
RESID 55 (K): HA 4.353 4.353 4.676 -0.323
RESID 55 (K): C 173.854 173.854 176.081 -2.227
RESID 55 (K): CA 55.842 55.842 54.460 1.382
RESID 55 (K): CB 33.821 33.821 34.164 -0.343
RESID 55 (K): H 7.767 7.767 7.475 0.292
RESID 56 (L): N 122.426 122.426 124.577 -2.151
RESID 56 (L): HA 4.356 4.356 4.207 0.149
RESID 56 (L): C 172.534 172.534 177.409 -4.875
RESID 56 (L): CA 56.255 56.255 54.796 1.459
RESID 56 (L): CB 41.654 41.654 41.028 0.626
RESID 56 (L): H 8.768 8.768 8.837 -0.069
RESID 57 (K): N 118.264 118.264 122.374 -4.110
RESID 57 (K): HA 4.288 4.288 4.343 -0.055
RESID 57 (K): C 173.648 173.648 176.804 -3.156
RESID 57 (K): CA 56.264 56.264 56.057 0.207
RESID 57 (K): CB 34.062 34.062 32.306 1.756
RESID 57 (K): H 8.012 8.012 8.012 0.000
RESID 58 (G): N 108.514 108.514 108.692 -0.178
RESID 58 (G): C 177.876 177.876 173.274 4.602
RESID 58 (G): CA 46.364 46.364 45.742 0.622
RESID 58 (G): H 8.334 8.334 8.302 0.032
RESID 59 (E): N 116.119 116.119 119.523 -3.404
RESID 59 (E): HA 5.521 5.521 5.560 -0.039
RESID 59 (E): C 173.860 173.860 174.121 -0.261
RESID 59 (E): CA 53.025 53.025 55.212 -2.187
RESID 59 (E): CB 34.304 34.304 34.081 0.223
RESID 59 (E): H 7.202 7.202 7.774 -0.572
RESID 60 (A): N 123.607 123.607 127.029 -3.422
RESID 60 (A): HA 5.607 5.607 4.940 0.667
RESID 60 (A): C 173.923 173.923 175.218 -1.295
RESID 60 (A): CA 50.943 50.943 51.578 -0.635
RESID 60 (A): CB 24.059 24.059 22.979 1.080
RESID 60 (A): H 8.930 8.930 9.192 -0.262
RESID 61 (T): N 108.384 108.384 115.795 -7.411
RESID 61 (T): HA 5.743 5.743 4.978 0.765
RESID 61 (T): C 176.172 176.172 173.711 2.461
RESID 61 (T): CA 59.625 59.625 60.351 -0.726
RESID 61 (T): CB 71.224 71.224 69.521 1.703
RESID 61 (T): H 8.452 8.452 8.655 -0.203
RESID 62 (V): N 120.200 120.200 127.272 -7.072
RESID 62 (V): HA 4.244 4.244 3.871 0.373
RESID 62 (V): C 175.994 175.994 174.439 1.555
RESID 62 (V): CA 61.426 61.426 61.151 0.275
RESID 62 (V): CB 34.685 34.685 32.805 1.880
RESID 62 (V): H 8.071 8.071 8.097 -0.026
RESID 63 (S): N 121.689 121.689 122.900 -1.211
RESID 63 (S): HA 5.261 5.261 4.448 0.813
RESID 63 (S): C 177.943 177.943 173.572 4.371
RESID 63 (S): CA 57.662 57.662 57.740 -0.078
RESID 63 (S): CB 64.427 64.427 64.741 -0.314
RESID 63 (S): H 7.695 7.695 7.983 -0.288
RESID 64 (F): N 122.640 122.640 121.860 0.780
RESID 64 (F): HA 4.854 4.854 4.888 -0.034
RESID 64 (F): C 174.605 174.605 176.328 -1.723
RESID 64 (F): CA 58.204 58.204 56.730 1.474
RESID 64 (F): CB 41.976 41.976 42.204 -0.228
RESID 64 (F): H 9.025 9.025 8.208 0.817
RESID 65 (D): N 119.943 119.943 124.599 -4.656
RESID 65 (D): HA 4.435 4.435 4.639 -0.204
RESID 65 (D): C 174.396 174.396 174.756 -0.360
RESID 65 (D): CA 57.442 57.442 54.187 3.255
RESID 65 (D): CB 42.034 42.034 39.753 2.281
RESID 65 (D): H 8.512 8.512 8.573 -0.061
RESID 66 (D): N 116.125 116.125 116.646 -0.521
RESID 66 (D): HA 5.399 5.399 4.665 0.734
RESID 66 (D): C 175.936 175.936 174.159 1.777
RESID 66 (D): CA 50.793 50.793 53.023 -2.230
RESID 66 (D): CB 42.919 42.919 39.602 3.317
RESID 66 (D): H 8.323 8.323 7.996 0.327
RESID 67 (P): HA 4.450 4.450 4.339 0.111
RESID 67 (P): CA 66.924 66.924 66.302 0.622
RESID 67 (P): CB 29.830 29.830 30.541 -0.711
RESID 68 (P): HA 4.419 4.419 4.182 0.237
RESID 68 (P): C 171.345 171.345 178.852 -7.507
RESID 68 (P): CA 66.235 66.235 66.019 0.216
RESID 68 (P): CB 30.997 30.997 31.012 -0.015
RESID 69 (S): N 114.544 114.544 113.956 0.588
RESID 69 (S): HA 4.036 4.036 3.903 0.133
RESID 69 (S): C 176.535 176.535 175.922 0.613
RESID 69 (S): CA 61.837 61.837 61.058 0.779
RESID 69 (S): CB 62.773 62.773 62.495 0.279
RESID 69 (S): H 8.004 8.004 7.807 0.197
RESID 70 (A): N 122.649 122.649 124.479 -1.830
RESID 70 (A): HA 3.593 3.593 3.882 -0.289
RESID 70 (A): C 172.686 172.686 179.417 -6.731
RESID 70 (A): CA 55.036 55.036 55.315 -0.279
RESID 70 (A): CB 17.864 17.864 18.100 -0.236
RESID 70 (A): H 7.383 7.383 7.523 -0.140
RESID 71 (K): N 116.308 116.308 119.182 -2.874
RESID 71 (K): HA 3.775 3.775 3.901 -0.126
RESID 71 (K): C 172.333 172.333 178.687 -6.354
RESID 71 (K): CA 59.002 59.002 58.175 0.827
RESID 71 (K): CB 32.442 32.442 32.011 0.431
RESID 71 (K): H 7.159 7.159 7.361 -0.202
RESID 72 (A): N 119.806 119.806 120.692 -0.886
RESID 72 (A): HA 4.166 4.166 4.059 0.107
RESID 72 (A): C 170.530 170.530 179.764 -9.234
RESID 72 (A): CA 54.715 54.715 54.889 -0.174
RESID 72 (A): CB 17.820 17.820 18.001 -0.181
RESID 72 (A): H 7.924 7.924 8.035 -0.111
RESID 73 (A): N 120.524 120.524 121.517 -0.993
RESID 73 (A): HA 4.279 4.279 4.172 0.107
RESID 73 (A): C 171.039 171.039 179.658 -8.619
RESID 73 (A): CA 55.379 55.379 54.990 0.389
RESID 73 (A): CB 19.131 19.131 18.526 0.605
RESID 73 (A): H 8.104 8.104 7.628 0.476
RESID 74 (I): N 119.875 119.875 118.241 1.634
RESID 74 (I): HA 3.414 3.414 3.844 -0.430
RESID 74 (I): C 172.435 172.435 177.799 -5.364
RESID 74 (I): CA 65.844 65.844 65.313 0.531
RESID 74 (I): CB 38.743 38.743 37.922 0.821
RESID 74 (I): H 7.574 7.574 7.996 -0.422
RESID 75 (D): N 117.867 117.867 118.030 -0.163
RESID 75 (D): HA 4.311 4.311 4.469 -0.158
RESID 75 (D): C 172.054 172.054 176.791 -4.737
RESID 75 (D): CA 57.161 57.161 56.776 0.385
RESID 75 (D): CB 40.531 40.531 41.426 -0.895
RESID 75 (D): H 7.937 7.937 8.006 -0.069
RESID 76 (W): N 117.313 117.313 120.477 -3.164
RESID 76 (W): HA 4.356 4.356 4.293 0.063
RESID 76 (W): C 173.272 173.272 177.212 -3.940
RESID 76 (W): CA 59.462 59.462 59.381 0.081
RESID 76 (W): CB 30.777 30.777 29.633 1.144
RESID 76 (W): H 8.475 8.475 7.611 0.864
RESID 77 (F): N 112.019 112.019 117.311 -5.292
RESID 77 (F): HA 4.648 4.648 4.489 0.159
RESID 77 (F): C 173.747 173.747 175.497 -1.750
RESID 77 (F): CA 59.921 59.921 60.115 -0.194
RESID 77 (F): CB 40.730 40.730 39.055 1.675
RESID 77 (F): H 8.488 8.488 7.686 0.802
RESID 78 (D): N 118.408 118.408 119.544 -1.136
RESID 78 (D): HA 4.464 4.464 4.575 -0.111
RESID 78 (D): C 172.542 172.542 176.483 -3.941
RESID 78 (D): CA 58.690 58.690 55.139 3.550
RESID 78 (D): CB 41.886 41.886 39.462 2.424
RESID 78 (D): H 7.978 7.978 8.668 -0.690
RESID 79 (G): N 115.548 115.548 103.869 11.679
RESID 79 (G): C 175.680 175.680 173.752 1.928
RESID 79 (G): CA 46.072 46.072 44.922 1.150
RESID 79 (G): H 8.615 8.615 8.555 0.060
RESID 80 (K): N 120.271 120.271 119.978 0.293
RESID 80 (K): HA 4.462 4.462 4.453 0.009
RESID 80 (K): C 175.853 175.853 175.016 0.837
RESID 80 (K): CA 55.150 55.150 56.015 -0.865
RESID 80 (K): CB 32.426 32.426 33.997 -1.571
RESID 80 (K): H 8.013 8.013 8.195 -0.182
RESID 81 (E): N 115.765 115.765 118.117 -2.352
RESID 81 (E): HA 4.698 4.698 5.037 -0.339
RESID 81 (E): C 173.263 173.263 175.805 -2.542
RESID 81 (E): CA 55.924 55.924 55.083 0.841
RESID 81 (E): CB 32.042 32.042 31.410 0.632
RESID 81 (E): H 8.201 8.201 8.479 -0.278
RESID 82 (F): N 127.080 127.080 125.161 1.919
RESID 82 (F): HA 4.496 4.496 4.441 0.055
RESID 82 (F): C 175.349 175.349 175.347 0.002
RESID 82 (F): CA 56.716 56.716 55.605 1.111
RESID 82 (F): CB 41.994 41.994 39.185 2.809
RESID 82 (F): H 9.162 9.162 9.048 0.114
RESID 83 (S): N 125.136 125.136 119.157 5.979
RESID 83 (S): HA 3.803 3.803 4.146 -0.343
RESID 83 (S): C 175.543 175.543 174.189 1.354
RESID 83 (S): CA 58.371 58.371 59.267 -0.896
RESID 83 (S): CB 62.519 62.519 62.439 0.080
RESID 83 (S): H 9.193 9.193 9.094 0.099
RESID 84 (G): N 103.581 103.581 105.635 -2.054
RESID 84 (G): C 177.188 177.188 174.064 3.124
RESID 84 (G): CA 45.052 45.052 44.875 0.177
RESID 84 (G): H 8.446 8.446 8.111 0.335
RESID 85 (N): N 119.051 119.051 121.667 -2.616
RESID 85 (N): HA 5.334 5.334 5.198 0.136
RESID 85 (N): C 178.020 178.020 172.811 5.209
RESID 85 (N): CA 50.471 50.471 51.370 -0.899
RESID 85 (N): CB 41.117 41.117 38.465 2.652
RESID 85 (N): H 7.762 7.762 8.155 -0.393
RESID 86 (P): HA 4.667 4.667 5.401 -0.734
RESID 86 (P): C 173.474 173.474 176.330 -2.856
RESID 86 (P): CA 62.710 62.710 62.317 0.393
RESID 86 (P): CB 31.870 31.870 33.256 -1.386
RESID 87 (I): N 117.270 117.270 117.027 0.243
RESID 87 (I): HA 5.146 5.146 4.995 0.151
RESID 87 (I): C 174.495 174.495 174.231 0.264
RESID 87 (I): CA 59.491 59.491 58.601 0.890
RESID 87 (I): CB 41.671 41.671 41.852 -0.181
RESID 87 (I): H 8.469 8.469 9.112 -0.643
RESID 88 (K): N 122.271 122.271 122.527 -0.256
RESID 88 (K): HA 5.192 5.192 4.576 0.616
RESID 88 (K): C 174.393 174.393 174.844 -0.451
RESID 88 (K): CA 54.138 54.138 55.188 -1.050
RESID 88 (K): CB 35.049 35.049 33.907 1.142
RESID 88 (K): H 8.353 8.353 8.520 -0.167
RESID 89 (V): N 125.661 125.661 126.388 -0.727
RESID 89 (V): HA 4.963 4.963 4.809 0.154
RESID 89 (V): C 177.160 177.160 175.869 1.291
RESID 89 (V): CA 61.361 61.361 61.170 0.190
RESID 89 (V): CB 34.770 34.770 32.629 2.141
RESID 89 (V): H 9.414 9.414 8.397 1.017
RESID 90 (S): N 119.538 119.538 120.834 -1.296
RESID 90 (S): HA 4.710 4.710 4.859 -0.149
RESID 90 (S): C 176.533 176.533 174.432 2.101
RESID 90 (S): CA 56.936 56.936 56.893 0.043
RESID 90 (S): CB 66.470 66.470 65.692 0.778
RESID 90 (S): H 8.945 8.945 7.702 1.243
RESID 91 (F): N 120.115 120.115 123.053 -2.938
RESID 91 (F): HA 4.673 4.673 4.572 0.101
RESID 91 (F): C 173.349 173.349 175.166 -1.817
RESID 91 (F): CA 61.155 61.155 55.587 5.568
RESID 91 (F): CB 39.503 39.503 37.681 1.822
RESID 91 (F): H 8.919 8.919 8.888 0.031
RESID 92 (A): N 124.386 124.386 122.980 1.406
RESID 92 (A): HA 4.356 4.356 4.270 0.086
RESID 92 (A): C 172.984 172.984 176.847 -3.863
RESID 92 (A): CA 52.098 52.098 52.798 -0.700
RESID 92 (A): CB 19.406 19.406 18.569 0.837
RESID 92 (A): H 8.563 8.563 7.895 0.668
RESID 93 (T): N 116.073 116.073 113.693 2.380
RESID 93 (T): HA 4.208 4.208 3.502 0.706
RESID 93 (T): C 176.032 176.032 173.533 2.499
RESID 93 (T): CA 62.255 62.255 62.732 -0.477
RESID 93 (T): CB 69.708 69.708 69.625 0.083
RESID 93 (T): H 8.312 8.312 8.362 -0.050
RESID 94 (R): N 124.359 124.359 127.704 -3.345
RESID 94 (R): HA 4.337 4.337 4.348 -0.011
RESID 94 (R): C 174.426 174.426 176.265 -1.839
RESID 94 (R): CA 56.055 56.055 56.409 -0.354
RESID 94 (R): CB 30.911 30.911 30.855 0.056
RESID 94 (R): H 8.493 8.493 8.341 0.152
RESID 95 (R): N 122.515 122.515 116.804 5.711
RESID 95 (R): HA 4.228 4.228 4.031 0.197
RESID 95 (R): C 174.306 174.306 174.766 -0.460
RESID 95 (R): CA 56.142 56.142 56.969 -0.827
RESID 95 (R): CB 30.966 30.966 29.238 1.728
RESID 95 (R): H 8.343 8.343 8.352 -0.009
RESID 96 (A): N 125.127 125.127 123.365 1.762
RESID 96 (A): HA 4.209 4.209 4.545 -0.336
RESID 96 (A): C 173.226 173.226 176.729 -3.503
RESID 96 (A): CA 52.770 52.770 51.191 1.579
RESID 96 (A): CB 19.193 19.193 21.102 -1.909
RESID 96 (A): H 8.402 8.402 8.295 0.107
RESID 97 (D): N 118.483 118.483 126.658 -8.175
RESID 97 (D): HA 4.498 4.498 4.481 0.017
RESID 97 (D): C 174.302 174.302 176.276 -1.974
RESID 97 (D): CA 54.091 54.091 54.936 -0.845
RESID 97 (D): CB 40.907 40.907 40.027 0.880
RESID 97 (D): H 8.206 8.206 8.667 -0.461
RESID 98 (F): N 120.321 120.321 122.409 -2.088
RESID 98 (F): HA 4.490 4.490 4.423 0.067
RESID 98 (F): C 174.878 174.878 176.558 -1.680
RESID 98 (F): CA 58.160 58.160 58.035 0.125
RESID 98 (F): CB 39.303 39.303 39.579 -0.276
RESID 98 (F): H 7.990 7.990 8.090 -0.100
RESID 99 (N): N 120.016 120.016 117.548 2.468
RESID 99 (N): HA 4.609 4.609 4.402 0.207
RESID 99 (N): C 175.348 175.348 174.043 1.305
RESID 99 (N): CA 53.313 53.313 53.649 -0.336
RESID 99 (N): CB 38.727 38.727 38.791 -0.064
RESID 99 (N): H 8.336 8.336 8.403 -0.067
RESID 100 (R): N 121.374 121.374 120.863 0.511
RESID 100 (R): HA 4.273 4.273 4.523 -0.250
RESID 100 (R): C 173.627 173.627 176.455 -2.828
RESID 100 (R): CA 56.492 56.492 55.687 0.805
RESID 100 (R): CB 30.519 30.519 31.521 -1.002
RESID 100 (R): H 8.181 8.181 8.471 -0.290
RESID 101 (G): N 109.586 109.586 111.069 -1.483
RESID 101 (G): C 175.739 175.739 173.870 1.869
RESID 101 (G): CA 45.380 45.380 44.550 0.830
RESID 101 (G): H 8.413 8.413 8.630 -0.217
RESID 102 (G): N 108.692 108.692 107.556 1.136
RESID 102 (G): C 176.286 176.286 174.871 1.415
RESID 102 (G): CA 45.338 45.338 44.520 0.818
RESID 102 (G): H 8.281 8.281 7.724 0.557
RESID 103 (G): N 108.844 108.844 109.875 -1.031
RESID 103 (G): C 175.798 175.798 174.637 1.161
RESID 103 (G): CA 45.346 45.346 44.967 0.379
RESID 103 (G): H 8.364 8.364 8.669 -0.305
RESID 104 (N): N 118.527 118.527 117.402 1.125
RESID 104 (N): HA 4.718 4.718 4.620 0.098
RESID 104 (N): C 174.547 174.547 174.839 -0.292
RESID 104 (N): CA 53.209 53.209 52.918 0.291
RESID 104 (N): CB 38.879 38.879 38.476 0.403
RESID 104 (N): H 8.438 8.438 8.219 0.219
RESID 105 (G): N 109.166 109.166 109.928 -0.762
RESID 105 (G): C 176.074 176.074 174.525 1.549
RESID 105 (G): CA 45.602 45.602 45.292 0.310
RESID 105 (G): H 8.477 8.477 8.491 -0.014
RESID 106 (R): N 120.341 120.341 118.192 2.149
RESID 106 (R): HA 4.351 4.351 4.946 -0.595
RESID 106 (R): C 173.491 173.491 176.460 -2.969
RESID 106 (R): CA 56.227 56.227 56.598 -0.371
RESID 106 (R): CB 30.629 30.629 32.444 -1.815
RESID 106 (R): H 8.244 8.244 8.784 -0.540
RESID 107 (G): N 109.856 109.856 107.247 2.609
RESID 107 (G): C 175.834 175.834 174.219 1.615
RESID 107 (G): CA 45.441 45.441 45.178 0.263
RESID 107 (G): H 8.522 8.522 9.119 -0.597
N HA C CA CB H
RESID 3 (D): 0.552 0.029 -1.106 -0.039 0.064 -0.134
RESID 4 (N): 0.327 -0.144 -0.113 1.448 -1.038 0.289
RESID 5 (S): 2.539 -0.342 1.473 0.374 -0.295 -0.197
RESID 6 (D): 1.848 0.116 -1.289 -1.422 0.185 0.188
RESID 7 (N): 0.783 0.214 1.451 -1.099 1.141 -1.077
RESID 8 (N): 1.242 0.325 0.072 -1.498 -0.721 -0.111
RESID 9 (T): 3.764 1.059 3.011 -0.562 1.610 0.846
RESID 10 (I): -1.067 0.088 2.571 0.827 -2.255 0.346
RESID 11 (F): 4.805 0.250 3.256 -0.387 0.421 1.694
RESID 12 (V): 2.794 0.362 1.682 -0.332 2.608 -0.399
RESID 13 (Q): -3.988 -0.444 -0.234 -0.494 1.698 0.178
RESID 14 (G): -5.072 ----- 2.644 -0.110 ----- -0.731
RESID 15 (L): -1.012 -0.959 -2.332 1.347 0.114 0.882
RESID 16 (G): -2.675 ----- 3.926 -0.474 ----- 0.267
RESID 17 (E): -5.375 0.279 -1.386 0.083 1.388 -0.422
RESID 18 (N): 3.215 0.371 1.808 -0.286 -1.026 0.517
RESID 19 (V): -3.908 0.241 2.694 -1.167 1.200 -0.864
RESID 20 (T): -7.325 0.067 0.505 -0.710 0.828 -0.274
RESID 21 (I): -1.055 -0.196 -4.518 1.887 0.598 0.380
RESID 22 (E): -0.791 -0.069 -6.481 0.920 0.290 0.342
RESID 23 (S): 0.341 0.028 -4.455 -0.298 0.134 -0.098
RESID 24 (V): 1.932 -0.416 -4.646 0.992 -0.055 -0.293
RESID 25 (A): 2.245 -0.045 -7.430 0.831 -0.561 0.230
RESID 26 (D): -2.451 -0.199 -4.892 0.901 -0.256 0.245
RESID 27 (Y): 1.037 -0.366 -3.361 2.072 0.725 -0.123
RESID 28 (F): -6.229 0.236 -1.855 4.329 1.029 -0.113
RESID 29 (K): 0.988 0.178 -2.927 2.119 -0.360 0.640
RESID 30 (Q): -1.194 -0.029 -2.912 0.245 1.139 -0.560
RESID 31 (I): -2.584 0.379 -0.276 -3.174 1.844 0.129
RESID 32 (G): 3.380 ----- 7.949 0.581 ----- 0.050
RESID 33 (I): -3.138 -0.169 -2.886 -0.222 0.309 -0.276
RESID 34 (I): 5.302 -0.471 -1.272 1.063 -1.090 0.437
RESID 35 (K): 1.934 0.074 -0.628 0.533 2.138 -0.156
RESID 36 (T): -4.065 0.155 2.465 -2.104 1.007 0.422
RESID 37 (N): 1.792 -0.129 -1.652 -0.231 -1.423 0.013
RESID 38 (K): 6.192 -0.402 -3.905 0.032 -0.656 0.347
RESID 39 (K): -0.602 -0.063 -5.324 0.322 0.386 0.045
RESID 40 (T): -3.072 -0.070 -1.521 -0.524 1.483 -0.183
RESID 41 (G): -0.058 ----- 3.289 0.278 ----- 0.137
RESID 42 (Q): 0.697 -0.139 3.622 1.363 -0.005 0.048
RESID 43 (P): ----- 0.398 -3.514 -0.912 0.560 -----
RESID 44 (M): 3.709 -0.171 2.105 0.625 -4.955 0.419
RESID 45 (I): 3.003 0.225 2.118 -0.641 -0.368 -0.629
RESID 46 (N): 0.660 -0.065 3.267 0.256 0.800 -0.400
RESID 47 (L): 5.927 -0.096 -0.827 -0.772 -2.729 0.771
RESID 48 (Y): 2.545 -0.190 -1.451 1.431 -2.597 -0.733
RESID 49 (T): 1.376 0.284 3.816 0.342 0.575 0.602
RESID 50 (D): 0.840 -0.054 -3.663 -0.294 0.148 0.093
RESID 51 (R): 4.209 -0.345 -3.948 1.622 0.213 0.459
RESID 52 (E): -3.945 0.112 -5.117 -0.263 0.674 0.355
RESID 53 (T): -1.100 -0.048 -1.433 -0.375 1.188 0.595
RESID 54 (G): 0.172 ----- 3.180 0.639 ----- 0.267
RESID 55 (K): -0.381 -0.323 -2.227 1.382 -0.343 0.292
RESID 56 (L): -2.151 0.149 -4.875 1.459 0.626 -0.069
RESID 57 (K): -4.110 -0.055 -3.156 0.207 1.756 0.000
RESID 58 (G): -0.178 ----- 4.602 0.622 ----- 0.032
RESID 59 (E): -3.404 -0.039 -0.261 -2.187 0.223 -0.572
RESID 60 (A): -3.422 0.667 -1.295 -0.635 1.080 -0.262
RESID 61 (T): -7.411 0.765 2.461 -0.726 1.703 -0.203
RESID 62 (V): -7.072 0.373 1.555 0.275 1.880 -0.026
RESID 63 (S): -1.211 0.813 4.371 -0.078 -0.314 -0.288
RESID 64 (F): 0.780 -0.034 -1.723 1.474 -0.228 0.817
RESID 65 (D): -4.656 -0.204 -0.360 3.255 2.281 -0.061
RESID 66 (D): -0.521 0.734 1.777 -2.230 3.317 0.327
RESID 67 (P): ----- 0.111 ----- 0.622 -0.711 -----
RESID 68 (P): ----- 0.237 -7.507 0.216 -0.015 -----
RESID 69 (S): 0.588 0.133 0.613 0.779 0.279 0.197
RESID 70 (A): -1.830 -0.289 -6.731 -0.279 -0.236 -0.140
RESID 71 (K): -2.874 -0.126 -6.354 0.827 0.431 -0.202
RESID 72 (A): -0.886 0.107 -9.234 -0.174 -0.181 -0.111
RESID 73 (A): -0.993 0.107 -8.619 0.389 0.605 0.476
RESID 74 (I): 1.634 -0.430 -5.364 0.531 0.821 -0.422
RESID 75 (D): -0.163 -0.158 -4.737 0.385 -0.895 -0.069
RESID 76 (W): -3.164 0.063 -3.940 0.081 1.144 0.864
RESID 77 (F): -5.292 0.159 -1.750 -0.194 1.675 0.802
RESID 78 (D): -1.136 -0.111 -3.941 3.550 2.424 -0.690
RESID 79 (G): 11.679 ----- 1.928 1.150 ----- 0.060
RESID 80 (K): 0.293 0.009 0.837 -0.865 -1.571 -0.182
RESID 81 (E): -2.352 -0.339 -2.542 0.841 0.632 -0.278
RESID 82 (F): 1.919 0.055 0.002 1.111 2.809 0.114
RESID 83 (S): 5.979 -0.343 1.354 -0.896 0.080 0.099
RESID 84 (G): -2.054 ----- 3.124 0.177 ----- 0.335
RESID 85 (N): -2.616 0.136 5.209 -0.899 2.652 -0.393
RESID 86 (P): ----- -0.734 -2.856 0.393 -1.386 -----
RESID 87 (I): 0.243 0.151 0.264 0.890 -0.181 -0.643
RESID 88 (K): -0.256 0.616 -0.451 -1.050 1.142 -0.167
RESID 89 (V): -0.727 0.154 1.291 0.190 2.141 1.017
RESID 90 (S): -1.296 -0.149 2.101 0.043 0.778 1.243
RESID 91 (F): -2.938 0.101 -1.817 5.568 1.822 0.031
RESID 92 (A): 1.406 0.086 -3.863 -0.700 0.837 0.668
RESID 93 (T): 2.380 0.706 2.499 -0.477 0.083 -0.050
RESID 94 (R): -3.345 -0.011 -1.839 -0.354 0.056 0.152
RESID 95 (R): 5.711 0.197 -0.460 -0.827 1.728 -0.009
RESID 96 (A): 1.762 -0.336 -3.503 1.579 -1.909 0.107
RESID 97 (D): -8.175 0.017 -1.974 -0.845 0.880 -0.461
RESID 98 (F): -2.088 0.067 -1.680 0.125 -0.276 -0.100
RESID 99 (N): 2.468 0.207 1.305 -0.336 -0.064 -0.067
RESID 100 (R): 0.511 -0.250 -2.828 0.805 -1.002 -0.290
RESID 101 (G): -1.483 ----- 1.869 0.830 ----- -0.217
RESID 102 (G): 1.136 ----- 1.415 0.818 ----- 0.557
RESID 103 (G): -1.031 ----- 1.161 0.379 ----- -0.305
RESID 104 (N): 1.125 0.098 -0.292 0.291 0.403 0.219
RESID 105 (G): -0.762 ----- 1.549 0.310 ----- -0.014
RESID 106 (R): 2.149 -0.595 -2.969 -0.371 -1.815 -0.540
RESID 107 (G): 2.609 ----- 1.615 0.263 ----- -0.597
DATA CS_STAT_INFO N RMS: 3.267 ppm Count: 102 Average Difference: 0.262 +/- 3.273 ppm
DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 114 Average Difference: -0.043 +/- 0.326 ppm
DATA CS_STAT_INFO C RMS: 3.359 ppm Count: 105 Average Difference: 0.824 +/- 3.272 ppm
DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 106 Average Difference: -0.254 +/- 1.221 ppm
DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 93 Average Difference: -0.342 +/- 1.313 ppm
DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 102 Average Difference: -0.057 +/- 0.464 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 118.270 3.422
RESID 2 (Q): HA 4.266 4.266 4.483 -0.217
RESID 2 (Q): C 175.248 175.248 174.280 0.968
RESID 2 (Q): CA 55.996 55.996 55.095 0.901
RESID 2 (Q): CB 29.639 29.639 29.381 0.258
RESID 2 (Q): H 8.621 8.621 7.743 0.878
RESID 3 (D): N 121.801 121.801 121.882 -0.081
RESID 3 (D): HA 4.568 4.568 4.817 -0.249
RESID 3 (D): C 174.336 174.336 175.276 -0.940
RESID 3 (D): CA 54.062 54.062 54.463 -0.401
RESID 3 (D): CB 41.071 41.071 39.969 1.102
RESID 3 (D): H 8.436 8.436 8.429 0.007
RESID 4 (N): N 120.292 120.292 120.456 -0.164
RESID 4 (N): HA 4.637 4.637 4.722 -0.085
RESID 4 (N): C 174.415 174.415 174.775 -0.360
RESID 4 (N): CA 53.861 53.861 54.212 -0.351
RESID 4 (N): CB 38.534 38.534 39.570 -1.036
RESID 4 (N): H 8.528 8.528 8.084 0.444
RESID 5 (S): N 117.091 117.091 114.966 2.125
RESID 5 (S): HA 4.163 4.163 4.600 -0.437
RESID 5 (S): C 176.370 176.370 173.540 2.830
RESID 5 (S): CA 60.846 60.846 58.856 1.990
RESID 5 (S): CB 63.136 63.136 63.053 0.083
RESID 5 (S): H 8.470 8.470 8.641 -0.171
RESID 6 (D): N 119.436 119.436 119.904 -0.468
RESID 6 (D): HA 4.695 4.695 4.714 -0.019
RESID 6 (D): C 175.048 175.048 174.814 0.234
RESID 6 (D): CA 53.094 53.094 54.330 -1.236
RESID 6 (D): CB 40.935 40.935 42.173 -1.238
RESID 6 (D): H 8.218 8.218 8.108 0.110
RESID 7 (N): N 119.696 119.696 116.176 3.520
RESID 7 (N): HA 4.628 4.628 4.477 0.151
RESID 7 (N): C 176.539 176.539 174.221 2.318
RESID 7 (N): CA 53.158 53.158 53.373 -0.214
RESID 7 (N): CB 38.859 38.859 38.095 0.764
RESID 7 (N): H 7.734 7.734 8.616 -0.882
RESID 8 (N): N 119.436 119.436 114.097 5.339
RESID 8 (N): HA 4.868 4.868 4.891 -0.023
RESID 8 (N): C 175.327 175.327 175.271 0.056
RESID 8 (N): CA 53.204 53.204 53.430 -0.226
RESID 8 (N): CB 38.495 38.495 39.712 -1.217
RESID 8 (N): H 8.350 8.350 8.462 -0.112
RESID 9 (T): N 118.650 118.650 115.788 2.862
RESID 9 (T): HA 5.557 5.557 4.570 0.987
RESID 9 (T): C 177.117 177.117 174.401 2.716
RESID 9 (T): CA 62.314 62.314 63.323 -1.009
RESID 9 (T): CB 71.225 71.225 69.057 2.168
RESID 9 (T): H 8.428 8.428 7.579 0.849
RESID 10 (I): N 118.556 118.556 120.191 -1.635
RESID 10 (I): HA 5.165 5.165 5.091 0.074
RESID 10 (I): C 176.837 176.837 174.644 2.193
RESID 10 (I): CA 59.298 59.298 58.909 0.389
RESID 10 (I): CB 39.880 39.880 40.361 -0.481
RESID 10 (I): H 8.770 8.770 8.745 0.025
RESID 11 (F): N 123.798 123.798 121.016 2.782
RESID 11 (F): HA 5.420 5.420 4.766 0.654
RESID 11 (F): C 177.066 177.066 174.552 2.514
RESID 11 (F): CA 55.362 55.362 55.211 0.151
RESID 11 (F): CB 41.868 41.868 41.457 0.411
RESID 11 (F): H 9.548 9.548 8.021 1.527
RESID 12 (V): N 127.993 127.993 127.037 0.956
RESID 12 (V): HA 4.958 4.958 4.316 0.642
RESID 12 (V): C 176.965 176.965 174.462 2.503
RESID 12 (V): CA 59.835 59.835 61.532 -1.697
RESID 12 (V): CB 34.800 34.800 31.889 2.911
RESID 12 (V): H 8.940 8.940 9.263 -0.323
RESID 13 (Q): N 122.289 122.289 127.703 -5.414
RESID 13 (Q): HA 4.779 4.779 4.526 0.253
RESID 13 (Q): C 175.631 175.631 175.399 0.232
RESID 13 (Q): CA 54.110 54.110 54.282 -0.172
RESID 13 (Q): CB 34.132 34.132 31.685 2.447
RESID 13 (Q): H 8.747 8.747 7.987 0.760
RESID 14 (G): N 109.212 109.212 113.504 -4.292
RESID 14 (G): C 175.436 175.436 172.150 3.286
RESID 14 (G): CA 45.430 45.430 45.276 0.154
RESID 14 (G): H 8.236 8.236 8.061 0.175
RESID 15 (L): N 117.824 117.824 121.058 -3.234
RESID 15 (L): HA 3.706 3.706 4.632 -0.926
RESID 15 (L): C 174.111 174.111 177.105 -2.994
RESID 15 (L): CA 55.718 55.718 55.120 0.598
RESID 15 (L): CB 42.433 42.433 43.141 -0.708
RESID 15 (L): H 8.442 8.442 7.801 0.641
RESID 16 (G): N 105.063 105.063 107.062 -1.999
RESID 16 (G): C 177.771 177.771 173.606 4.165
RESID 16 (G): CA 44.094 44.094 45.011 -0.917
RESID 16 (G): H 8.006 8.006 7.936 0.070
RESID 17 (E): N 113.781 113.781 120.086 -6.305
RESID 17 (E): HA 4.119 4.119 4.498 -0.379
RESID 17 (E): C 173.937 173.937 175.357 -1.420
RESID 17 (E): CA 57.281 57.281 56.385 0.896
RESID 17 (E): CB 30.436 30.436 29.994 0.442
RESID 17 (E): H 8.134 8.134 8.354 -0.220
RESID 18 (N): N 116.660 116.660 116.849 -0.189
RESID 18 (N): HA 4.941 4.941 4.631 0.310
RESID 18 (N): C 175.900 175.900 174.240 1.660
RESID 18 (N): CA 52.478 52.478 53.242 -0.764
RESID 18 (N): CB 38.485 38.485 39.441 -0.956
RESID 18 (N): H 8.407 8.407 7.924 0.483
RESID 19 (V): N 118.323 118.323 120.792 -2.469
RESID 19 (V): HA 4.152 4.152 3.551 0.601
RESID 19 (V): C 177.655 177.655 174.522 3.133
RESID 19 (V): CA 61.877 61.877 63.909 -2.032
RESID 19 (V): CB 32.513 32.513 31.884 0.629
RESID 19 (V): H 6.855 6.855 7.635 -0.780
RESID 20 (T): N 111.636 111.636 116.699 -5.063
RESID 20 (T): HA 4.719 4.719 4.537 0.182
RESID 20 (T): C 175.266 175.266 174.882 0.384
RESID 20 (T): CA 58.698 58.698 60.506 -1.808
RESID 20 (T): CB 72.948 72.948 71.253 1.695
RESID 20 (T): H 7.328 7.328 7.822 -0.494
RESID 21 (I): N 122.147 122.147 123.067 -0.920
RESID 21 (I): HA 3.518 3.518 3.669 -0.151
RESID 21 (I): C 173.198 173.198 177.107 -3.909
RESID 21 (I): CA 65.772 65.772 65.598 0.174
RESID 21 (I): CB 37.583 37.583 37.787 -0.204
RESID 21 (I): H 9.074 9.074 8.614 0.460
RESID 22 (E): N 118.154 118.154 120.714 -2.560
RESID 22 (E): HA 3.986 3.986 4.066 -0.080
RESID 22 (E): C 171.799 171.799 178.469 -6.670
RESID 22 (E): CA 60.613 60.613 59.558 1.055
RESID 22 (E): CB 28.791 28.791 28.082 0.709
RESID 22 (E): H 8.814 8.814 8.708 0.106
RESID 23 (S): N 115.921 115.921 117.339 -1.418
RESID 23 (S): HA 4.384 4.384 4.395 -0.011
RESID 23 (S): C 172.447 172.447 176.834 -4.387
RESID 23 (S): CA 61.239 61.239 62.032 -0.793
RESID 23 (S): CB 62.838 62.838 62.962 -0.124
RESID 23 (S): H 8.236 8.236 8.009 0.227
RESID 24 (V): N 124.867 124.867 122.432 2.435
RESID 24 (V): HA 3.748 3.748 4.225 -0.477
RESID 24 (V): C 173.016 173.016 177.708 -4.692
RESID 24 (V): CA 67.254 67.254 66.552 0.702
RESID 24 (V): CB 31.533 31.533 31.630 -0.096
RESID 24 (V): H 7.973 7.973 8.485 -0.512
RESID 25 (A): N 123.198 123.198 121.446 1.752
RESID 25 (A): HA 3.899 3.899 4.077 -0.178
RESID 25 (A): C 171.061 171.061 178.152 -7.091
RESID 25 (A): CA 55.695 55.695 54.953 0.742
RESID 25 (A): CB 17.738 17.738 18.354 -0.616
RESID 25 (A): H 8.695 8.695 8.456 0.239
RESID 26 (D): N 115.503 115.503 117.578 -2.075
RESID 26 (D): HA 4.323 4.323 4.546 -0.223
RESID 26 (D): C 173.108 173.108 178.191 -5.083
RESID 26 (D): CA 57.323 57.323 56.937 0.386
RESID 26 (D): CB 41.052 41.052 41.393 -0.341
RESID 26 (D): H 8.312 8.312 7.846 0.466
RESID 27 (Y): N 119.224 119.224 117.461 1.763
RESID 27 (Y): HA 4.200 4.200 4.707 -0.507
RESID 27 (Y): C 172.908 172.908 175.938 -3.030
RESID 27 (Y): CA 61.016 61.016 58.347 2.669
RESID 27 (Y): CB 39.932 39.932 39.697 0.235
RESID 27 (Y): H 7.533 7.533 7.900 -0.367
RESID 28 (F): N 112.595 112.595 120.240 -7.645
RESID 28 (F): HA 4.330 4.330 4.144 0.186
RESID 28 (F): C 173.082 173.082 174.740 -1.658
RESID 28 (F): CA 61.784 61.784 56.393 5.391
RESID 28 (F): CB 40.003 40.003 38.721 1.282
RESID 28 (F): H 7.974 7.974 8.123 -0.149
RESID 29 (K): N 118.820 118.820 117.863 0.957
RESID 29 (K): HA 4.917 4.917 4.808 0.109
RESID 29 (K): C 173.682 173.682 176.402 -2.720
RESID 29 (K): CA 58.280 58.280 55.439 2.841
RESID 29 (K): CB 31.291 31.291 32.442 -1.151
RESID 29 (K): H 8.325 8.325 7.838 0.487
RESID 30 (Q): N 116.232 116.232 119.423 -3.191
RESID 30 (Q): HA 4.135 4.135 4.313 -0.178
RESID 30 (Q): C 173.790 173.790 177.070 -3.280
RESID 30 (Q): CA 57.546 57.546 57.538 0.008
RESID 30 (Q): CB 29.898 29.898 28.877 1.021
RESID 30 (Q): H 7.518 7.518 8.163 -0.645
RESID 31 (I): N 116.489 116.489 118.576 -2.087
RESID 31 (I): HA 4.239 4.239 3.959 0.280
RESID 31 (I): C 175.599 175.599 175.264 0.335
RESID 31 (I): CA 58.221 58.221 61.709 -3.488
RESID 31 (I): CB 40.334 40.334 38.447 1.887
RESID 31 (I): H 7.809 7.809 8.392 -0.583
RESID 32 (G): N 107.416 107.416 104.195 3.221
RESID 32 (G): C 180.182 180.182 172.399 7.783
RESID 32 (G): CA 44.994 44.994 44.122 0.872
RESID 32 (G): H 7.344 7.344 7.565 -0.221
RESID 33 (I): N 117.784 117.784 120.968 -3.184
RESID 33 (I): HA 4.089 4.089 4.557 -0.468
RESID 33 (I): C 173.301 173.301 175.178 -1.877
RESID 33 (I): CA 61.641 61.641 60.603 1.038
RESID 33 (I): CB 38.659 38.659 39.255 -0.596
RESID 33 (I): H 8.173 8.173 8.265 -0.092
RESID 34 (I): N 131.781 131.781 128.721 3.060
RESID 34 (I): HA 3.787 3.787 4.383 -0.596
RESID 34 (I): C 174.663 174.663 176.189 -1.526
RESID 34 (I): CA 61.370 61.370 61.283 0.086
RESID 34 (I): CB 37.995 37.995 38.167 -0.172
RESID 34 (I): H 8.687 8.687 8.841 -0.154
RESID 35 (K): N 130.372 130.372 128.655 1.717
RESID 35 (K): HA 4.084 4.084 4.159 -0.075
RESID 35 (K): C 175.376 175.376 176.327 -0.951
RESID 35 (K): CA 57.473 57.473 57.447 0.026
RESID 35 (K): CB 33.664 33.664 32.312 1.352
RESID 35 (K): H 8.680 8.680 8.209 0.471
RESID 36 (T): N 118.312 118.312 118.183 0.129
RESID 36 (T): HA 4.415 4.415 4.454 -0.039
RESID 36 (T): C 176.394 176.394 174.098 2.296
RESID 36 (T): CA 61.340 61.340 62.312 -0.972
RESID 36 (T): CB 70.809 70.809 69.334 1.475
RESID 36 (T): H 8.456 8.456 8.121 0.335
RESID 37 (N): N 124.092 124.092 121.679 2.413
RESID 37 (N): HA 4.530 4.530 4.864 -0.334
RESID 37 (N): C 174.235 174.235 175.554 -1.319
RESID 37 (N): CA 53.064 53.064 52.169 0.895
RESID 37 (N): CB 38.927 38.927 40.286 -1.359
RESID 37 (N): H 8.794 8.794 9.012 -0.218
RESID 38 (K): N 127.969 127.969 124.294 3.675
RESID 38 (K): HA 4.004 4.004 4.167 -0.163
RESID 38 (K): C 172.702 172.702 177.293 -4.591
RESID 38 (K): CA 58.458 58.458 58.299 0.159
RESID 38 (K): CB 32.167 32.167 32.009 0.158
RESID 38 (K): H 8.962 8.962 8.792 0.170
RESID 39 (K): N 117.413 117.413 118.220 -0.807
RESID 39 (K): HA 4.258 4.258 4.303 -0.045
RESID 39 (K): C 172.261 172.261 177.860 -5.599
RESID 39 (K): CA 58.319 58.319 58.509 -0.190
RESID 39 (K): CB 32.797 32.797 32.825 -0.028
RESID 39 (K): H 8.314 8.314 8.462 -0.148
RESID 40 (T): N 105.547 105.547 110.326 -4.779
RESID 40 (T): HA 4.465 4.465 4.531 -0.066
RESID 40 (T): C 174.021 174.021 175.088 -1.067
RESID 40 (T): CA 61.260 61.260 62.294 -1.034
RESID 40 (T): CB 70.997 70.997 70.947 0.050
RESID 40 (T): H 7.422 7.422 8.902 -1.480
RESID 41 (G): N 111.631 111.631 109.563 2.068
RESID 41 (G): C 176.727 176.727 173.340 3.387
RESID 41 (G): CA 45.730 45.730 45.181 0.549
RESID 41 (G): H 8.644 8.644 8.610 0.034
RESID 42 (Q): N 118.894 118.894 119.525 -0.631
RESID 42 (Q): HA 4.669 4.669 4.863 -0.194
RESID 42 (Q): C 177.178 177.178 173.512 3.666
RESID 42 (Q): CA 53.581 53.581 52.682 0.899
RESID 42 (Q): CB 29.230 29.230 30.112 -0.882
RESID 42 (Q): H 7.662 7.662 7.756 -0.094
RESID 43 (P): HA 4.595 4.595 4.385 0.210
RESID 43 (P): C 172.629 172.629 176.254 -3.625
RESID 43 (P): CA 62.822 62.822 63.892 -1.070
RESID 43 (P): CB 32.696 32.696 32.172 0.524
RESID 44 (M): N 124.162 124.162 120.289 3.873
RESID 44 (M): HA 4.432 4.432 4.685 -0.253
RESID 44 (M): C 176.474 176.474 174.303 2.171
RESID 44 (M): CA 55.419 55.419 54.697 0.722
RESID 44 (M): CB 30.555 30.555 36.067 -5.512
RESID 44 (M): H 8.874 8.874 8.599 0.275
RESID 45 (I): N 126.237 126.237 122.212 4.025
RESID 45 (I): HA 4.802 4.802 4.500 0.302
RESID 45 (I): C 176.415 176.415 174.307 2.108
RESID 45 (I): CA 59.216 59.216 60.095 -0.879
RESID 45 (I): CB 42.226 42.226 42.507 -0.281
RESID 45 (I): H 7.730 7.730 8.380 -0.650
RESID 46 (N): N 124.735 124.735 124.581 0.154
RESID 46 (N): HA 4.941 4.941 4.878 0.063
RESID 46 (N): C 176.836 176.836 173.759 3.077
RESID 46 (N): CA 51.561 51.561 52.650 -1.089
RESID 46 (N): CB 40.470 40.470 40.614 -0.144
RESID 46 (N): H 8.384 8.384 8.839 -0.455
RESID 47 (L): N 122.487 122.487 122.439 0.048
RESID 47 (L): HA 4.715 4.715 4.793 -0.078
RESID 47 (L): C 174.190 174.190 176.124 -1.934
RESID 47 (L): CA 53.332 53.332 54.123 -0.791
RESID 47 (L): CB 42.277 42.277 44.491 -2.214
RESID 47 (L): H 8.594 8.594 8.348 0.246
RESID 48 (Y): N 121.842 121.842 123.182 -1.340
RESID 48 (Y): HA 4.767 4.767 4.681 0.086
RESID 48 (Y): C 173.649 173.649 175.646 -1.997
RESID 48 (Y): CA 57.894 57.894 56.482 1.412
RESID 48 (Y): CB 39.199 39.199 39.720 -0.521
RESID 48 (Y): H 7.666 7.666 8.459 -0.793
RESID 49 (T): N 116.554 116.554 112.020 4.534
RESID 49 (T): HA 4.806 4.806 4.480 0.326
RESID 49 (T): C 176.654 176.654 173.122 3.532
RESID 49 (T): CA 60.693 60.693 59.849 0.844
RESID 49 (T): CB 71.437 71.437 72.089 -0.652
RESID 49 (T): H 8.965 8.965 7.990 0.975
RESID 50 (D): N 123.826 123.826 122.858 0.968
RESID 50 (D): HA 4.624 4.624 4.818 -0.194
RESID 50 (D): C 173.380 173.380 177.110 -3.730
RESID 50 (D): CA 54.088 54.088 54.177 -0.089
RESID 50 (D): CB 42.867 42.867 41.815 1.052
RESID 50 (D): H 8.939 8.939 8.511 0.428
RESID 51 (R): N 127.794 127.794 122.520 5.274
RESID 51 (R): HA 4.045 4.045 4.034 0.011
RESID 51 (R): C 173.101 173.101 176.054 -2.953
RESID 51 (R): CA 58.562 58.562 58.458 0.104
RESID 51 (R): CB 30.167 30.167 30.584 -0.417
RESID 51 (R): H 8.958 8.958 8.550 0.407
RESID 52 (E): N 117.542 117.542 112.792 4.750
RESID 52 (E): HA 4.278 4.278 4.372 -0.094
RESID 52 (E): C 172.201 172.201 176.041 -3.840
RESID 52 (E): CA 58.524 58.524 56.438 2.087
RESID 52 (E): CB 30.278 30.278 28.398 1.880
RESID 52 (E): H 8.561 8.561 8.154 0.407
RESID 53 (T): N 107.065 107.065 114.610 -7.545
RESID 53 (T): HA 4.436 4.436 4.283 0.153
RESID 53 (T): C 173.851 173.851 175.555 -1.704
RESID 53 (T): CA 61.944 61.944 63.462 -1.518
RESID 53 (T): CB 71.197 71.197 68.965 2.232
RESID 53 (T): H 8.087 8.087 8.015 0.072
RESID 54 (G): N 111.295 111.295 107.698 3.597
RESID 54 (G): C 176.747 176.747 173.893 2.854
RESID 54 (G): CA 45.703 45.703 44.705 0.998
RESID 54 (G): H 8.423 8.423 8.162 0.261
RESID 55 (K): N 119.673 119.673 124.137 -4.464
RESID 55 (K): HA 4.353 4.353 4.242 0.111
RESID 55 (K): C 173.854 173.854 176.160 -2.306
RESID 55 (K): CA 55.842 55.842 56.241 -0.399
RESID 55 (K): CB 33.821 33.821 32.262 1.559
RESID 55 (K): H 7.767 7.767 8.232 -0.465
RESID 56 (L): N 122.426 122.426 121.898 0.528
RESID 56 (L): HA 4.356 4.356 4.547 -0.191
RESID 56 (L): C 172.534 172.534 175.606 -3.072
RESID 56 (L): CA 56.255 56.255 54.021 2.234
RESID 56 (L): CB 41.654 41.654 42.062 -0.408
RESID 56 (L): H 8.768 8.768 8.435 0.333
RESID 57 (K): N 118.264 118.264 117.848 0.416
RESID 57 (K): HA 4.288 4.288 4.023 0.265
RESID 57 (K): C 173.648 173.648 177.751 -4.103
RESID 57 (K): CA 56.264 56.264 57.096 -0.832
RESID 57 (K): CB 34.062 34.062 30.494 3.568
RESID 57 (K): H 8.012 8.012 7.847 0.165
RESID 58 (G): N 108.514 108.514 111.274 -2.760
RESID 58 (G): C 177.876 177.876 173.007 4.869
RESID 58 (G): CA 46.364 46.364 44.883 1.481
RESID 58 (G): H 8.334 8.334 8.787 -0.453
RESID 59 (E): N 116.119 116.119 120.144 -4.025
RESID 59 (E): HA 5.521 5.521 5.152 0.369
RESID 59 (E): C 173.860 173.860 174.012 -0.152
RESID 59 (E): CA 53.025 53.025 54.500 -1.475
RESID 59 (E): CB 34.304 34.304 32.465 1.839
RESID 59 (E): H 7.202 7.202 7.881 -0.679
RESID 60 (A): N 123.607 123.607 126.878 -3.271
RESID 60 (A): HA 5.607 5.607 4.917 0.690
RESID 60 (A): C 173.923 173.923 175.162 -1.239
RESID 60 (A): CA 50.943 50.943 51.114 -0.171
RESID 60 (A): CB 24.059 24.059 23.141 0.918
RESID 60 (A): H 8.930 8.930 8.905 0.025
RESID 61 (T): N 108.384 108.384 114.474 -6.090
RESID 61 (T): HA 5.743 5.743 4.757 0.986
RESID 61 (T): C 176.172 176.172 173.850 2.322
RESID 61 (T): CA 59.625 59.625 60.018 -0.393
RESID 61 (T): CB 71.224 71.224 69.077 2.147
RESID 61 (T): H 8.452 8.452 8.638 -0.186
RESID 62 (V): N 120.200 120.200 127.618 -7.418
RESID 62 (V): HA 4.244 4.244 4.019 0.225
RESID 62 (V): C 175.994 175.994 174.971 1.023
RESID 62 (V): CA 61.426 61.426 61.224 0.202
RESID 62 (V): CB 34.685 34.685 32.811 1.874
RESID 62 (V): H 8.071 8.071 7.863 0.208
RESID 63 (S): N 121.689 121.689 121.326 0.363
RESID 63 (S): HA 5.261 5.261 4.597 0.664
RESID 63 (S): C 177.943 177.943 173.398 4.545
RESID 63 (S): CA 57.662 57.662 57.504 0.158
RESID 63 (S): CB 64.427 64.427 64.580 -0.153
RESID 63 (S): H 7.695 7.695 8.095 -0.400
RESID 64 (F): N 122.640 122.640 119.633 3.007
RESID 64 (F): HA 4.854 4.854 5.004 -0.150
RESID 64 (F): C 174.605 174.605 174.663 -0.058
RESID 64 (F): CA 58.204 58.204 57.108 1.096
RESID 64 (F): CB 41.976 41.976 43.313 -1.337
RESID 64 (F): H 9.025 9.025 8.711 0.314
RESID 65 (D): N 119.943 119.943 120.568 -0.625
RESID 65 (D): HA 4.435 4.435 4.634 -0.199
RESID 65 (D): C 174.396 174.396 176.229 -1.833
RESID 65 (D): CA 57.442 57.442 55.504 1.938
RESID 65 (D): CB 42.034 42.034 41.909 0.125
RESID 65 (D): H 8.512 8.512 9.320 -0.808
RESID 66 (D): N 116.125 116.125 117.649 -1.524
RESID 66 (D): HA 5.399 5.399 5.074 0.325
RESID 66 (D): C 175.936 175.936 174.899 1.037
RESID 66 (D): CA 50.793 50.793 51.330 -0.537
RESID 66 (D): CB 42.919 42.919 43.413 -0.494
RESID 66 (D): H 8.323 8.323 7.952 0.371
RESID 67 (P): HA 4.450 4.450 4.392 0.058
RESID 67 (P): CA 66.924 66.924 66.341 0.583
RESID 67 (P): CB 29.830 29.830 30.365 -0.535
RESID 68 (P): HA 4.419 4.419 4.183 0.236
RESID 68 (P): C 171.345 171.345 178.736 -7.391
RESID 68 (P): CA 66.235 66.235 66.132 0.103
RESID 68 (P): CB 30.997 30.997 30.847 0.150
RESID 69 (S): N 114.544 114.544 114.343 0.201
RESID 69 (S): HA 4.036 4.036 3.845 0.191
RESID 69 (S): C 176.535 176.535 176.103 0.432
RESID 69 (S): CA 61.837 61.837 61.576 0.261
RESID 69 (S): CB 62.773 62.773 62.237 0.536
RESID 69 (S): H 8.004 8.004 8.140 -0.136
RESID 70 (A): N 122.649 122.649 124.399 -1.750
RESID 70 (A): HA 3.593 3.593 4.371 -0.778
RESID 70 (A): C 172.686 172.686 179.745 -7.059
RESID 70 (A): CA 55.036 55.036 55.721 -0.685
RESID 70 (A): CB 17.864 17.864 18.354 -0.489
RESID 70 (A): H 7.383 7.383 7.811 -0.428
RESID 71 (K): N 116.308 116.308 119.549 -3.241
RESID 71 (K): HA 3.775 3.775 4.177 -0.402
RESID 71 (K): C 172.333 172.333 178.797 -6.464
RESID 71 (K): CA 59.002 59.002 58.635 0.367
RESID 71 (K): CB 32.442 32.442 32.380 0.062
RESID 71 (K): H 7.159 7.159 7.660 -0.501
RESID 72 (A): N 119.806 119.806 120.727 -0.921
RESID 72 (A): HA 4.166 4.166 4.064 0.102
RESID 72 (A): C 170.530 170.530 179.855 -9.325
RESID 72 (A): CA 54.715 54.715 54.947 -0.231
RESID 72 (A): CB 17.820 17.820 18.065 -0.245
RESID 72 (A): H 7.924 7.924 8.263 -0.339
RESID 73 (A): N 120.524 120.524 121.505 -0.981
RESID 73 (A): HA 4.279 4.279 4.222 0.057
RESID 73 (A): C 171.039 171.039 179.677 -8.638
RESID 73 (A): CA 55.379 55.379 55.018 0.361
RESID 73 (A): CB 19.131 19.131 18.856 0.275
RESID 73 (A): H 8.104 8.104 7.839 0.265
RESID 74 (I): N 119.875 119.875 118.087 1.788
RESID 74 (I): HA 3.414 3.414 3.811 -0.397
RESID 74 (I): C 172.435 172.435 178.000 -5.565
RESID 74 (I): CA 65.844 65.844 65.200 0.644
RESID 74 (I): CB 38.743 38.743 37.724 1.019
RESID 74 (I): H 7.574 7.574 8.044 -0.470
RESID 75 (D): N 117.867 117.867 118.422 -0.555
RESID 75 (D): HA 4.311 4.311 4.459 -0.148
RESID 75 (D): C 172.054 172.054 176.815 -4.761
RESID 75 (D): CA 57.161 57.161 57.164 -0.003
RESID 75 (D): CB 40.531 40.531 41.296 -0.765
RESID 75 (D): H 7.937 7.937 8.097 -0.160
RESID 76 (W): N 117.313 117.313 120.209 -2.896
RESID 76 (W): HA 4.356 4.356 4.492 -0.136
RESID 76 (W): C 173.272 173.272 176.452 -3.180
RESID 76 (W): CA 59.462 59.462 58.510 0.953
RESID 76 (W): CB 30.777 30.777 29.759 1.018
RESID 76 (W): H 8.475 8.475 7.750 0.725
RESID 77 (F): N 112.019 112.019 117.000 -4.981
RESID 77 (F): HA 4.648 4.648 4.059 0.589
RESID 77 (F): C 173.747 173.747 175.764 -2.017
RESID 77 (F): CA 59.921 59.921 59.738 0.183
RESID 77 (F): CB 40.730 40.730 38.274 2.456
RESID 77 (F): H 8.488 8.488 7.129 1.359
RESID 78 (D): N 118.408 118.408 120.661 -2.253
RESID 78 (D): HA 4.464 4.464 4.450 0.014
RESID 78 (D): C 172.542 172.542 176.418 -3.876
RESID 78 (D): CA 58.690 58.690 55.365 3.325
RESID 78 (D): CB 41.886 41.886 40.150 1.736
RESID 78 (D): H 7.978 7.978 8.509 -0.531
RESID 79 (G): N 115.548 115.548 105.214 10.334
RESID 79 (G): C 175.680 175.680 173.508 2.172
RESID 79 (G): CA 46.072 46.072 44.936 1.136
RESID 79 (G): H 8.615 8.615 8.565 0.050
RESID 80 (K): N 120.271 120.271 119.442 0.829
RESID 80 (K): HA 4.462 4.462 4.530 -0.068
RESID 80 (K): C 175.853 175.853 174.690 1.163
RESID 80 (K): CA 55.150 55.150 55.746 -0.596
RESID 80 (K): CB 32.426 32.426 34.087 -1.661
RESID 80 (K): H 8.013 8.013 7.981 0.032
RESID 81 (E): N 115.765 115.765 118.639 -2.874
RESID 81 (E): HA 4.698 4.698 5.207 -0.509
RESID 81 (E): C 173.263 173.263 175.320 -2.057
RESID 81 (E): CA 55.924 55.924 54.942 0.982
RESID 81 (E): CB 32.042 32.042 32.608 -0.566
RESID 81 (E): H 8.201 8.201 8.419 -0.218
RESID 82 (F): N 127.080 127.080 125.092 1.988
RESID 82 (F): HA 4.496 4.496 4.572 -0.076
RESID 82 (F): C 175.349 175.349 175.788 -0.439
RESID 82 (F): CA 56.716 56.716 56.989 -0.273
RESID 82 (F): CB 41.994 41.994 40.346 1.648
RESID 82 (F): H 9.162 9.162 8.972 0.190
RESID 83 (S): N 125.136 125.136 120.339 4.797
RESID 83 (S): HA 3.803 3.803 4.109 -0.306
RESID 83 (S): C 175.543 175.543 174.677 0.866
RESID 83 (S): CA 58.371 58.371 58.866 -0.495
RESID 83 (S): CB 62.519 62.519 62.781 -0.262
RESID 83 (S): H 9.193 9.193 9.205 -0.012
RESID 84 (G): N 103.581 103.581 104.562 -0.981
RESID 84 (G): C 177.188 177.188 173.376 3.812
RESID 84 (G): CA 45.052 45.052 44.757 0.295
RESID 84 (G): H 8.446 8.446 8.219 0.227
RESID 85 (N): N 119.051 119.051 118.849 0.202
RESID 85 (N): HA 5.334 5.334 5.185 0.149
RESID 85 (N): C 178.020 178.020 172.569 5.451
RESID 85 (N): CA 50.471 50.471 50.575 -0.104
RESID 85 (N): CB 41.117 41.117 39.594 1.523
RESID 85 (N): H 7.762 7.762 7.927 -0.165
RESID 86 (P): HA 4.667 4.667 5.418 -0.751
RESID 86 (P): C 173.474 173.474 176.017 -2.543
RESID 86 (P): CA 62.710 62.710 62.304 0.406
RESID 86 (P): CB 31.870 31.870 33.020 -1.151
RESID 87 (I): N 117.270 117.270 115.804 1.466
RESID 87 (I): HA 5.146 5.146 5.389 -0.243
RESID 87 (I): C 174.495 174.495 174.202 0.293
RESID 87 (I): CA 59.491 59.491 58.633 0.858
RESID 87 (I): CB 41.671 41.671 43.002 -1.331
RESID 87 (I): H 8.469 8.469 9.123 -0.654
RESID 88 (K): N 122.271 122.271 121.536 0.735
RESID 88 (K): HA 5.192 5.192 4.706 0.486
RESID 88 (K): C 174.393 174.393 175.243 -0.850
RESID 88 (K): CA 54.138 54.138 55.581 -1.443
RESID 88 (K): CB 35.049 35.049 35.017 0.032
RESID 88 (K): H 8.353 8.353 8.148 0.205
RESID 89 (V): N 125.661 125.661 125.642 0.019
RESID 89 (V): HA 4.963 4.963 4.625 0.338
RESID 89 (V): C 177.160 177.160 175.872 1.288
RESID 89 (V): CA 61.361 61.361 61.870 -0.509
RESID 89 (V): CB 34.770 34.770 32.118 2.652
RESID 89 (V): H 9.414 9.414 8.499 0.915
RESID 90 (S): N 119.538 119.538 120.187 -0.649
RESID 90 (S): HA 4.710 4.710 4.582 0.128
RESID 90 (S): C 176.533 176.533 173.819 2.714
RESID 90 (S): CA 56.936 56.936 56.163 0.773
RESID 90 (S): CB 66.470 66.470 65.259 1.211
RESID 90 (S): H 8.945 8.945 8.009 0.936
RESID 91 (F): N 120.115 120.115 120.093 0.022
RESID 91 (F): HA 4.673 4.673 4.570 0.103
RESID 91 (F): C 173.349 173.349 175.000 -1.651
RESID 91 (F): CA 61.155 61.155 56.597 4.558
RESID 91 (F): CB 39.503 39.503 37.394 2.109
RESID 91 (F): H 8.919 8.919 8.576 0.343
RESID 92 (A): N 124.386 124.386 122.122 2.264
RESID 92 (A): HA 4.356 4.356 3.976 0.380
RESID 92 (A): C 172.984 172.984 176.995 -4.011
RESID 92 (A): CA 52.098 52.098 52.811 -0.713
RESID 92 (A): CB 19.406 19.406 17.813 1.593
RESID 92 (A): H 8.563 8.563 7.943 0.620
RESID 93 (T): N 116.073 116.073 113.801 2.272
RESID 93 (T): HA 4.208 4.208 4.195 0.013
RESID 93 (T): C 176.032 176.032 173.441 2.591
RESID 93 (T): CA 62.255 62.255 64.144 -1.889
RESID 93 (T): CB 69.708 69.708 69.421 0.287
RESID 93 (T): H 8.312 8.312 8.650 -0.338
RESID 94 (R): N 124.359 124.359 120.681 3.678
RESID 94 (R): HA 4.337 4.337 4.537 -0.200
RESID 94 (R): C 174.426 174.426 174.715 -0.289
RESID 94 (R): CA 56.055 56.055 55.410 0.645
RESID 94 (R): CB 30.911 30.911 31.237 -0.326
RESID 94 (R): H 8.493 8.493 8.551 -0.058
RESID 95 (R): N 122.515 122.515 120.791 1.724
RESID 95 (R): HA 4.228 4.228 4.120 0.108
RESID 95 (R): C 174.306 174.306 175.624 -1.318
RESID 95 (R): CA 56.142 56.142 56.327 -0.185
RESID 95 (R): CB 30.966 30.966 29.435 1.531
RESID 95 (R): H 8.343 8.343 8.651 -0.308
RESID 96 (A): N 125.127 125.127 126.495 -1.368
RESID 96 (A): HA 4.209 4.209 4.239 -0.030
RESID 96 (A): C 173.226 173.226 177.611 -4.385
RESID 96 (A): CA 52.770 52.770 52.169 0.601
RESID 96 (A): CB 19.193 19.193 19.493 -0.300
RESID 96 (A): H 8.402 8.402 8.219 0.183
RESID 97 (D): N 118.483 118.483 119.573 -1.090
RESID 97 (D): HA 4.498 4.498 4.920 -0.422
RESID 97 (D): C 174.302 174.302 175.313 -1.011
RESID 97 (D): CA 54.091 54.091 54.830 -0.739
RESID 97 (D): CB 40.907 40.907 41.369 -0.462
RESID 97 (D): H 8.206 8.206 8.531 -0.325
RESID 98 (F): N 120.321 120.321 120.098 0.223
RESID 98 (F): HA 4.490 4.490 4.623 -0.133
RESID 98 (F): C 174.878 174.878 175.758 -0.880
RESID 98 (F): CA 58.160 58.160 59.113 -0.953
RESID 98 (F): CB 39.303 39.303 39.901 -0.598
RESID 98 (F): H 7.990 7.990 8.182 -0.192
RESID 99 (N): N 120.016 120.016 115.968 4.048
RESID 99 (N): HA 4.609 4.609 4.712 -0.103
RESID 99 (N): C 175.348 175.348 175.058 0.290
RESID 99 (N): CA 53.313 53.313 53.935 -0.622
RESID 99 (N): CB 38.727 38.727 38.858 -0.131
RESID 99 (N): H 8.336 8.336 8.439 -0.103
RESID 100 (R): N 121.374 121.374 121.978 -0.604
RESID 100 (R): HA 4.273 4.273 4.445 -0.172
RESID 100 (R): C 173.627 173.627 174.881 -1.254
RESID 100 (R): CA 56.492 56.492 56.645 -0.153
RESID 100 (R): CB 30.519 30.519 31.240 -0.721
RESID 100 (R): H 8.181 8.181 8.475 -0.294
RESID 101 (G): N 109.586 109.586 108.929 0.657
RESID 101 (G): C 175.739 175.739 173.198 2.541
RESID 101 (G): CA 45.380 45.380 45.469 -0.089
RESID 101 (G): H 8.413 8.413 8.051 0.362
RESID 102 (G): N 108.692 108.692 110.100 -1.408
RESID 102 (G): C 176.286 176.286 173.523 2.763
RESID 102 (G): CA 45.338 45.338 45.513 -0.175
RESID 102 (G): H 8.281 8.281 8.156 0.125
RESID 103 (G): N 108.844 108.844 109.263 -0.419
RESID 103 (G): C 175.798 175.798 173.190 2.608
RESID 103 (G): CA 45.346 45.346 45.716 -0.370
RESID 103 (G): H 8.364 8.364 7.994 0.370
RESID 104 (N): N 118.527 118.527 119.906 -1.379
RESID 104 (N): HA 4.718 4.718 4.846 -0.128
RESID 104 (N): C 174.547 174.547 175.566 -1.019
RESID 104 (N): CA 53.209 53.209 52.526 0.683
RESID 104 (N): CB 38.879 38.879 38.676 0.203
RESID 104 (N): H 8.438 8.438 8.748 -0.310
RESID 105 (G): N 109.166 109.166 108.359 0.807
RESID 105 (G): C 176.074 176.074 173.816 2.258
RESID 105 (G): CA 45.602 45.602 45.480 0.122
RESID 105 (G): H 8.477 8.477 8.160 0.317
RESID 106 (R): N 120.341 120.341 120.129 0.212
RESID 106 (R): HA 4.351 4.351 4.481 -0.130
RESID 106 (R): C 173.491 173.491 176.973 -3.482
RESID 106 (R): CA 56.227 56.227 55.167 1.060
RESID 106 (R): CB 30.629 30.629 30.679 -0.050
RESID 106 (R): H 8.244 8.244 7.739 0.505
RESID 107 (G): N 109.856 109.856 115.893 -6.037
RESID 107 (G): C 175.834 175.834 174.722 1.112
RESID 107 (G): CA 45.441 45.441 44.840 0.601
RESID 107 (G): H 8.522 8.522 9.004 -0.482
N HA C CA CB H
RESID 3 (D): -0.081 -0.249 -0.940 -0.401 1.102 0.007
RESID 4 (N): -0.164 -0.085 -0.360 -0.351 -1.036 0.444
RESID 5 (S): 2.125 -0.437 2.830 1.990 0.083 -0.171
RESID 6 (D): -0.468 -0.019 0.234 -1.236 -1.238 0.110
RESID 7 (N): 3.520 0.151 2.318 -0.214 0.764 -0.882
RESID 8 (N): 5.339 -0.023 0.056 -0.226 -1.217 -0.112
RESID 9 (T): 2.862 0.987 2.716 -1.009 2.168 0.849
RESID 10 (I): -1.635 0.074 2.193 0.389 -0.481 0.025
RESID 11 (F): 2.782 0.654 2.514 0.151 0.411 1.527
RESID 12 (V): 0.956 0.642 2.503 -1.697 2.911 -0.323
RESID 13 (Q): -5.414 0.253 0.232 -0.172 2.447 0.760
RESID 14 (G): -4.292 ----- 3.286 0.154 ----- 0.175
RESID 15 (L): -3.234 -0.926 -2.994 0.598 -0.708 0.641
RESID 16 (G): -1.999 ----- 4.165 -0.917 ----- 0.070
RESID 17 (E): -6.305 -0.379 -1.420 0.896 0.442 -0.220
RESID 18 (N): -0.189 0.310 1.660 -0.764 -0.956 0.483
RESID 19 (V): -2.469 0.601 3.133 -2.032 0.629 -0.780
RESID 20 (T): -5.063 0.182 0.384 -1.808 1.695 -0.494
RESID 21 (I): -0.920 -0.151 -3.909 0.174 -0.204 0.460
RESID 22 (E): -2.560 -0.080 -6.670 1.055 0.709 0.106
RESID 23 (S): -1.418 -0.011 -4.387 -0.793 -0.124 0.227
RESID 24 (V): 2.435 -0.477 -4.692 0.702 -0.096 -0.512
RESID 25 (A): 1.752 -0.178 -7.091 0.742 -0.616 0.239
RESID 26 (D): -2.075 -0.223 -5.083 0.386 -0.341 0.466
RESID 27 (Y): 1.763 -0.507 -3.030 2.669 0.235 -0.367
RESID 28 (F): -7.645 0.186 -1.658 5.391 1.282 -0.149
RESID 29 (K): 0.957 0.109 -2.720 2.841 -1.151 0.487
RESID 30 (Q): -3.191 -0.178 -3.280 0.008 1.021 -0.645
RESID 31 (I): -2.087 0.280 0.335 -3.488 1.887 -0.583
RESID 32 (G): 3.221 ----- 7.783 0.872 ----- -0.221
RESID 33 (I): -3.184 -0.468 -1.877 1.038 -0.596 -0.092
RESID 34 (I): 3.060 -0.596 -1.526 0.086 -0.172 -0.154
RESID 35 (K): 1.717 -0.075 -0.951 0.026 1.352 0.471
RESID 36 (T): 0.129 -0.039 2.296 -0.972 1.475 0.335
RESID 37 (N): 2.413 -0.334 -1.319 0.895 -1.359 -0.218
RESID 38 (K): 3.675 -0.163 -4.591 0.159 0.158 0.170
RESID 39 (K): -0.807 -0.045 -5.599 -0.190 -0.028 -0.148
RESID 40 (T): -4.779 -0.066 -1.067 -1.034 0.050 -1.480
RESID 41 (G): 2.068 ----- 3.387 0.549 ----- 0.034
RESID 42 (Q): -0.631 -0.194 3.666 0.899 -0.882 -0.094
RESID 43 (P): ----- 0.210 -3.625 -1.070 0.524 -----
RESID 44 (M): 3.873 -0.253 2.171 0.722 -5.512 0.275
RESID 45 (I): 4.025 0.302 2.108 -0.879 -0.281 -0.650
RESID 46 (N): 0.154 0.063 3.077 -1.089 -0.144 -0.455
RESID 47 (L): 0.048 -0.078 -1.934 -0.791 -2.214 0.246
RESID 48 (Y): -1.340 0.086 -1.997 1.412 -0.521 -0.793
RESID 49 (T): 4.534 0.326 3.532 0.844 -0.652 0.975
RESID 50 (D): 0.968 -0.194 -3.730 -0.089 1.052 0.428
RESID 51 (R): 5.274 0.011 -2.953 0.104 -0.417 0.407
RESID 52 (E): 4.750 -0.094 -3.840 2.087 1.880 0.407
RESID 53 (T): -7.545 0.153 -1.704 -1.518 2.232 0.072
RESID 54 (G): 3.597 ----- 2.854 0.998 ----- 0.261
RESID 55 (K): -4.464 0.111 -2.306 -0.399 1.559 -0.465
RESID 56 (L): 0.528 -0.191 -3.072 2.234 -0.408 0.333
RESID 57 (K): 0.416 0.265 -4.103 -0.832 3.568 0.165
RESID 58 (G): -2.760 ----- 4.869 1.481 ----- -0.453
RESID 59 (E): -4.025 0.369 -0.152 -1.475 1.839 -0.679
RESID 60 (A): -3.271 0.690 -1.239 -0.171 0.918 0.025
RESID 61 (T): -6.090 0.986 2.322 -0.393 2.147 -0.186
RESID 62 (V): -7.418 0.225 1.023 0.202 1.874 0.208
RESID 63 (S): 0.363 0.664 4.545 0.158 -0.153 -0.400
RESID 64 (F): 3.007 -0.150 -0.058 1.096 -1.337 0.314
RESID 65 (D): -0.625 -0.199 -1.833 1.938 0.125 -0.808
RESID 66 (D): -1.524 0.325 1.037 -0.537 -0.494 0.371
RESID 67 (P): ----- 0.058 ----- 0.583 -0.535 -----
RESID 68 (P): ----- 0.236 -7.391 0.103 0.150 -----
RESID 69 (S): 0.201 0.191 0.432 0.261 0.536 -0.136
RESID 70 (A): -1.750 -0.778 -7.059 -0.685 -0.489 -0.428
RESID 71 (K): -3.241 -0.402 -6.464 0.367 0.062 -0.501
RESID 72 (A): -0.921 0.102 -9.325 -0.231 -0.245 -0.339
RESID 73 (A): -0.981 0.057 -8.638 0.361 0.275 0.265
RESID 74 (I): 1.788 -0.397 -5.565 0.644 1.019 -0.470
RESID 75 (D): -0.555 -0.148 -4.761 -0.003 -0.765 -0.160
RESID 76 (W): -2.896 -0.136 -3.180 0.953 1.018 0.725
RESID 77 (F): -4.981 0.589 -2.017 0.183 2.456 1.359
RESID 78 (D): -2.253 0.014 -3.876 3.325 1.736 -0.531
RESID 79 (G): 10.334 ----- 2.172 1.136 ----- 0.050
RESID 80 (K): 0.829 -0.068 1.163 -0.596 -1.661 0.032
RESID 81 (E): -2.874 -0.509 -2.057 0.982 -0.566 -0.218
RESID 82 (F): 1.988 -0.076 -0.439 -0.273 1.648 0.190
RESID 83 (S): 4.797 -0.306 0.866 -0.495 -0.262 -0.012
RESID 84 (G): -0.981 ----- 3.812 0.295 ----- 0.227
RESID 85 (N): 0.202 0.149 5.451 -0.104 1.523 -0.165
RESID 86 (P): ----- -0.751 -2.543 0.406 -1.151 -----
RESID 87 (I): 1.466 -0.243 0.293 0.858 -1.331 -0.654
RESID 88 (K): 0.735 0.486 -0.850 -1.443 0.032 0.205
RESID 89 (V): 0.019 0.338 1.288 -0.509 2.652 0.915
RESID 90 (S): -0.649 0.128 2.714 0.773 1.211 0.936
RESID 91 (F): 0.022 0.103 -1.651 4.558 2.109 0.343
RESID 92 (A): 2.264 0.380 -4.011 -0.713 1.593 0.620
RESID 93 (T): 2.272 0.013 2.591 -1.889 0.287 -0.338
RESID 94 (R): 3.678 -0.200 -0.289 0.645 -0.326 -0.058
RESID 95 (R): 1.724 0.108 -1.318 -0.185 1.531 -0.308
RESID 96 (A): -1.368 -0.030 -4.385 0.601 -0.300 0.183
RESID 97 (D): -1.090 -0.422 -1.011 -0.739 -0.462 -0.325
RESID 98 (F): 0.223 -0.133 -0.880 -0.953 -0.598 -0.192
RESID 99 (N): 4.048 -0.103 0.290 -0.622 -0.131 -0.103
RESID 100 (R): -0.604 -0.172 -1.254 -0.153 -0.721 -0.294
RESID 101 (G): 0.657 ----- 2.541 -0.089 ----- 0.362
RESID 102 (G): -1.408 ----- 2.763 -0.175 ----- 0.125
RESID 103 (G): -0.419 ----- 2.608 -0.370 ----- 0.370
RESID 104 (N): -1.379 -0.128 -1.019 0.683 0.203 -0.310
RESID 105 (G): 0.807 ----- 2.258 0.122 ----- 0.317
RESID 106 (R): 0.212 -0.130 -3.482 1.060 -0.050 0.505
RESID 107 (G): -6.037 ----- 1.112 0.601 ----- -0.482
DATA CS_STAT_INFO N RMS: 3.157 ppm Count: 102 Average Difference: 0.197 +/- 3.166 ppm
DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 114 Average Difference: -0.031 +/- 0.339 ppm
DATA CS_STAT_INFO C RMS: 3.372 ppm Count: 105 Average Difference: 0.711 +/- 3.312 ppm
DATA CS_STAT_INFO CA RMS: 1.253 ppm Count: 106 Average Difference: -0.185 +/- 1.246 ppm
DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 93 Average Difference: -0.279 +/- 1.311 ppm
DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 102 Average Difference: -0.026 +/- 0.494 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 119.871 1.821
RESID 2 (Q): HA 4.266 4.266 4.269 -0.003
RESID 2 (Q): C 175.248 175.248 174.849 0.399
RESID 2 (Q): CA 55.996 55.996 56.190 -0.194
RESID 2 (Q): CB 29.639 29.639 29.417 0.222
RESID 2 (Q): H 8.621 8.621 8.340 0.281
RESID 3 (D): N 121.801 121.801 125.239 -3.438
RESID 3 (D): HA 4.568 4.568 4.646 -0.078
RESID 3 (D): C 174.336 174.336 175.449 -1.113
RESID 3 (D): CA 54.062 54.062 53.745 0.318
RESID 3 (D): CB 41.071 41.071 39.515 1.556
RESID 3 (D): H 8.436 8.436 8.607 -0.171
RESID 4 (N): N 120.292 120.292 121.904 -1.612
RESID 4 (N): HA 4.637 4.637 4.892 -0.255
RESID 4 (N): C 174.415 174.415 174.967 -0.552
RESID 4 (N): CA 53.861 53.861 52.606 1.255
RESID 4 (N): CB 38.534 38.534 38.683 -0.149
RESID 4 (N): H 8.528 8.528 8.126 0.402
RESID 5 (S): N 117.091 117.091 116.526 0.565
RESID 5 (S): HA 4.163 4.163 4.654 -0.491
RESID 5 (S): C 176.370 176.370 173.591 2.779
RESID 5 (S): CA 60.846 60.846 58.449 2.397
RESID 5 (S): CB 63.136 63.136 63.309 -0.173
RESID 5 (S): H 8.470 8.470 8.611 -0.141
RESID 6 (D): N 119.436 119.436 118.452 0.984
RESID 6 (D): HA 4.695 4.695 4.648 0.047
RESID 6 (D): C 175.048 175.048 175.057 -0.009
RESID 6 (D): CA 53.094 53.094 52.302 0.792
RESID 6 (D): CB 40.935 40.935 39.550 1.385
RESID 6 (D): H 8.218 8.218 7.950 0.268
RESID 7 (N): N 119.696 119.696 118.766 0.930
RESID 7 (N): HA 4.628 4.628 4.582 0.046
RESID 7 (N): C 176.539 176.539 176.301 0.238
RESID 7 (N): CA 53.158 53.158 53.698 -0.540
RESID 7 (N): CB 38.859 38.859 38.953 -0.094
RESID 7 (N): H 7.734 7.734 7.958 -0.224
RESID 8 (N): N 119.436 119.436 117.214 2.222
RESID 8 (N): HA 4.868 4.868 4.487 0.381
RESID 8 (N): C 175.327 175.327 175.178 0.149
RESID 8 (N): CA 53.204 53.204 54.867 -1.663
RESID 8 (N): CB 38.495 38.495 38.483 0.012
RESID 8 (N): H 8.350 8.350 8.463 -0.113
RESID 9 (T): N 118.650 118.650 114.429 4.221
RESID 9 (T): HA 5.557 5.557 4.541 1.016
RESID 9 (T): C 177.117 177.117 174.374 2.743
RESID 9 (T): CA 62.314 62.314 64.615 -2.301
RESID 9 (T): CB 71.225 71.225 68.916 2.309
RESID 9 (T): H 8.428 8.428 7.448 0.980
RESID 10 (I): N 118.556 118.556 122.124 -3.568
RESID 10 (I): HA 5.165 5.165 5.171 -0.006
RESID 10 (I): C 176.837 176.837 174.487 2.350
RESID 10 (I): CA 59.298 59.298 58.706 0.591
RESID 10 (I): CB 39.880 39.880 41.762 -1.882
RESID 10 (I): H 8.770 8.770 8.946 -0.176
RESID 11 (F): N 123.798 123.798 119.502 4.296
RESID 11 (F): HA 5.420 5.420 5.140 0.280
RESID 11 (F): C 177.066 177.066 173.375 3.691
RESID 11 (F): CA 55.362 55.362 55.695 -0.333
RESID 11 (F): CB 41.868 41.868 41.051 0.817
RESID 11 (F): H 9.548 9.548 8.283 1.265
RESID 12 (V): N 127.993 127.993 126.288 1.705
RESID 12 (V): HA 4.958 4.958 4.671 0.287
RESID 12 (V): C 176.965 176.965 174.942 2.023
RESID 12 (V): CA 59.835 59.835 60.915 -1.080
RESID 12 (V): CB 34.800 34.800 33.530 1.270
RESID 12 (V): H 8.940 8.940 9.093 -0.153
RESID 13 (Q): N 122.289 122.289 126.558 -4.269
RESID 13 (Q): HA 4.779 4.779 4.514 0.265
RESID 13 (Q): C 175.631 175.631 175.592 0.039
RESID 13 (Q): CA 54.110 54.110 54.139 -0.029
RESID 13 (Q): CB 34.132 34.132 30.123 4.009
RESID 13 (Q): H 8.747 8.747 8.212 0.535
RESID 14 (G): N 109.212 109.212 111.971 -2.759
RESID 14 (G): C 175.436 175.436 173.773 1.663
RESID 14 (G): CA 45.430 45.430 45.152 0.278
RESID 14 (G): H 8.236 8.236 8.444 -0.208
RESID 15 (L): N 117.824 117.824 122.608 -4.784
RESID 15 (L): HA 3.706 3.706 3.490 0.216
RESID 15 (L): C 174.111 174.111 176.304 -2.193
RESID 15 (L): CA 55.718 55.718 57.859 -2.141
RESID 15 (L): CB 42.433 42.433 41.594 0.839
RESID 15 (L): H 8.442 8.442 8.429 0.013
RESID 16 (G): N 105.063 105.063 103.872 1.191
RESID 16 (G): C 177.771 177.771 173.764 4.007
RESID 16 (G): CA 44.094 44.094 44.228 -0.134
RESID 16 (G): H 8.006 8.006 7.611 0.395
RESID 17 (E): N 113.781 113.781 119.250 -5.469
RESID 17 (E): HA 4.119 4.119 3.963 0.156
RESID 17 (E): C 173.937 173.937 176.562 -2.625
RESID 17 (E): CA 57.281 57.281 58.670 -1.389
RESID 17 (E): CB 30.436 30.436 28.395 2.041
RESID 17 (E): H 8.134 8.134 8.842 -0.708
RESID 18 (N): N 116.660 116.660 113.222 3.438
RESID 18 (N): HA 4.941 4.941 4.589 0.352
RESID 18 (N): C 175.900 175.900 173.978 1.922
RESID 18 (N): CA 52.478 52.478 52.288 0.190
RESID 18 (N): CB 38.485 38.485 39.260 -0.775
RESID 18 (N): H 8.407 8.407 7.813 0.594
RESID 19 (V): N 118.323 118.323 121.886 -3.563
RESID 19 (V): HA 4.152 4.152 3.984 0.168
RESID 19 (V): C 177.655 177.655 174.970 2.685
RESID 19 (V): CA 61.877 61.877 62.240 -0.363
RESID 19 (V): CB 32.513 32.513 29.141 3.372
RESID 19 (V): H 6.855 6.855 7.924 -1.069
RESID 20 (T): N 111.636 111.636 115.083 -3.447
RESID 20 (T): HA 4.719 4.719 4.570 0.149
RESID 20 (T): C 175.266 175.266 175.042 0.224
RESID 20 (T): CA 58.698 58.698 59.645 -0.947
RESID 20 (T): CB 72.948 72.948 72.208 0.740
RESID 20 (T): H 7.328 7.328 8.014 -0.686
RESID 21 (I): N 122.147 122.147 123.459 -1.312
RESID 21 (I): HA 3.518 3.518 3.750 -0.232
RESID 21 (I): C 173.198 173.198 177.462 -4.264
RESID 21 (I): CA 65.772 65.772 63.406 2.366
RESID 21 (I): CB 37.583 37.583 37.227 0.356
RESID 21 (I): H 9.074 9.074 8.652 0.422
RESID 22 (E): N 118.154 118.154 119.923 -1.769
RESID 22 (E): HA 3.986 3.986 4.010 -0.024
RESID 22 (E): C 171.799 171.799 178.687 -6.888
RESID 22 (E): CA 60.613 60.613 59.502 1.111
RESID 22 (E): CB 28.791 28.791 28.330 0.461
RESID 22 (E): H 8.814 8.814 8.477 0.337
RESID 23 (S): N 115.921 115.921 114.389 1.532
RESID 23 (S): HA 4.384 4.384 4.291 0.093
RESID 23 (S): C 172.447 172.447 176.268 -3.821
RESID 23 (S): CA 61.239 61.239 61.501 -0.262
RESID 23 (S): CB 62.838 62.838 62.764 0.074
RESID 23 (S): H 8.236 8.236 8.051 0.185
RESID 24 (V): N 124.867 124.867 120.845 4.022
RESID 24 (V): HA 3.748 3.748 4.042 -0.294
RESID 24 (V): C 173.016 173.016 177.555 -4.539
RESID 24 (V): CA 67.254 67.254 64.755 2.499
RESID 24 (V): CB 31.533 31.533 30.988 0.545
RESID 24 (V): H 7.973 7.973 7.920 0.053
RESID 25 (A): N 123.198 123.198 121.647 1.551
RESID 25 (A): HA 3.899 3.899 4.026 -0.127
RESID 25 (A): C 171.061 171.061 178.756 -7.695
RESID 25 (A): CA 55.695 55.695 54.698 0.997
RESID 25 (A): CB 17.738 17.738 18.431 -0.693
RESID 25 (A): H 8.695 8.695 8.517 0.178
RESID 26 (D): N 115.503 115.503 118.213 -2.710
RESID 26 (D): HA 4.323 4.323 4.536 -0.213
RESID 26 (D): C 173.108 173.108 178.494 -5.386
RESID 26 (D): CA 57.323 57.323 57.325 -0.002
RESID 26 (D): CB 41.052 41.052 41.308 -0.256
RESID 26 (D): H 8.312 8.312 8.074 0.238
RESID 27 (Y): N 119.224 119.224 118.773 0.451
RESID 27 (Y): HA 4.200 4.200 4.577 -0.377
RESID 27 (Y): C 172.908 172.908 176.517 -3.609
RESID 27 (Y): CA 61.016 61.016 58.851 2.165
RESID 27 (Y): CB 39.932 39.932 38.908 1.024
RESID 27 (Y): H 7.533 7.533 7.912 -0.379
RESID 28 (F): N 112.595 112.595 119.090 -6.495
RESID 28 (F): HA 4.330 4.330 3.926 0.404
RESID 28 (F): C 173.082 173.082 174.573 -1.491
RESID 28 (F): CA 61.784 61.784 55.444 6.340
RESID 28 (F): CB 40.003 40.003 37.343 2.660
RESID 28 (F): H 7.974 7.974 7.914 0.060
RESID 29 (K): N 118.820 118.820 118.048 0.772
RESID 29 (K): HA 4.917 4.917 4.821 0.096
RESID 29 (K): C 173.682 173.682 177.136 -3.454
RESID 29 (K): CA 58.280 58.280 55.262 3.018
RESID 29 (K): CB 31.291 31.291 33.007 -1.716
RESID 29 (K): H 8.325 8.325 7.594 0.731
RESID 30 (Q): N 116.232 116.232 117.951 -1.719
RESID 30 (Q): HA 4.135 4.135 4.258 -0.123
RESID 30 (Q): C 173.790 173.790 177.626 -3.836
RESID 30 (Q): CA 57.546 57.546 57.684 -0.138
RESID 30 (Q): CB 29.898 29.898 28.583 1.315
RESID 30 (Q): H 7.518 7.518 7.761 -0.243
RESID 31 (I): N 116.489 116.489 119.562 -3.073
RESID 31 (I): HA 4.239 4.239 3.985 0.254
RESID 31 (I): C 175.599 175.599 175.350 0.249
RESID 31 (I): CA 58.221 58.221 62.369 -4.148
RESID 31 (I): CB 40.334 40.334 38.117 2.216
RESID 31 (I): H 7.809 7.809 8.278 -0.469
RESID 32 (G): N 107.416 107.416 103.659 3.757
RESID 32 (G): C 180.182 180.182 172.409 7.773
RESID 32 (G): CA 44.994 44.994 44.748 0.245
RESID 32 (G): H 7.344 7.344 7.549 -0.205
RESID 33 (I): N 117.784 117.784 120.220 -2.436
RESID 33 (I): HA 4.089 4.089 4.415 -0.326
RESID 33 (I): C 173.301 173.301 175.333 -2.032
RESID 33 (I): CA 61.641 61.641 60.721 0.920
RESID 33 (I): CB 38.659 38.659 39.693 -1.034
RESID 33 (I): H 8.173 8.173 8.495 -0.322
RESID 34 (I): N 131.781 131.781 125.946 5.835
RESID 34 (I): HA 3.787 3.787 4.244 -0.457
RESID 34 (I): C 174.663 174.663 176.019 -1.356
RESID 34 (I): CA 61.370 61.370 59.600 1.770
RESID 34 (I): CB 37.995 37.995 39.175 -1.180
RESID 34 (I): H 8.687 8.687 8.441 0.246
RESID 35 (K): N 130.372 130.372 128.153 2.219
RESID 35 (K): HA 4.084 4.084 4.372 -0.288
RESID 35 (K): C 175.376 175.376 176.791 -1.415
RESID 35 (K): CA 57.473 57.473 57.090 0.383
RESID 35 (K): CB 33.664 33.664 31.240 2.424
RESID 35 (K): H 8.680 8.680 8.690 -0.010
RESID 36 (T): N 118.312 118.312 118.941 -0.629
RESID 36 (T): HA 4.415 4.415 4.307 0.108
RESID 36 (T): C 176.394 176.394 174.652 1.742
RESID 36 (T): CA 61.340 61.340 60.748 0.592
RESID 36 (T): CB 70.809 70.809 70.331 0.478
RESID 36 (T): H 8.456 8.456 8.235 0.221
RESID 37 (N): N 124.092 124.092 125.234 -1.142
RESID 37 (N): HA 4.530 4.530 4.555 -0.025
RESID 37 (N): C 174.235 174.235 176.448 -2.213
RESID 37 (N): CA 53.064 53.064 53.627 -0.562
RESID 37 (N): CB 38.927 38.927 38.837 0.090
RESID 37 (N): H 8.794 8.794 8.957 -0.163
RESID 38 (K): N 127.969 127.969 125.048 2.921
RESID 38 (K): HA 4.004 4.004 4.031 -0.027
RESID 38 (K): C 172.702 172.702 176.875 -4.173
RESID 38 (K): CA 58.458 58.458 58.840 -0.382
RESID 38 (K): CB 32.167 32.167 31.626 0.541
RESID 38 (K): H 8.962 8.962 8.287 0.675
RESID 39 (K): N 117.413 117.413 117.661 -0.248
RESID 39 (K): HA 4.258 4.258 4.393 -0.135
RESID 39 (K): C 172.261 172.261 177.499 -5.238
RESID 39 (K): CA 58.319 58.319 57.972 0.347
RESID 39 (K): CB 32.797 32.797 32.903 -0.106
RESID 39 (K): H 8.314 8.314 7.846 0.468
RESID 40 (T): N 105.547 105.547 108.780 -3.233
RESID 40 (T): HA 4.465 4.465 4.469 -0.004
RESID 40 (T): C 174.021 174.021 176.260 -2.239
RESID 40 (T): CA 61.260 61.260 62.103 -0.843
RESID 40 (T): CB 70.997 70.997 70.466 0.531
RESID 40 (T): H 7.422 7.422 7.775 -0.353
RESID 41 (G): N 111.631 111.631 112.761 -1.130
RESID 41 (G): C 176.727 176.727 173.604 3.123
RESID 41 (G): CA 45.730 45.730 45.591 0.139
RESID 41 (G): H 8.644 8.644 8.922 -0.278
RESID 42 (Q): N 118.894 118.894 118.515 0.379
RESID 42 (Q): HA 4.669 4.669 4.810 -0.141
RESID 42 (Q): C 177.178 177.178 173.408 3.770
RESID 42 (Q): CA 53.581 53.581 52.249 1.331
RESID 42 (Q): CB 29.230 29.230 29.392 -0.162
RESID 42 (Q): H 7.662 7.662 7.603 0.059
RESID 43 (P): HA 4.595 4.595 4.275 0.320
RESID 43 (P): C 172.629 172.629 176.312 -3.683
RESID 43 (P): CA 62.822 62.822 63.916 -1.094
RESID 43 (P): CB 32.696 32.696 32.115 0.581
RESID 44 (M): N 124.162 124.162 122.472 1.690
RESID 44 (M): HA 4.432 4.432 4.626 -0.194
RESID 44 (M): C 176.474 176.474 175.198 1.276
RESID 44 (M): CA 55.419 55.419 55.145 0.273
RESID 44 (M): CB 30.555 30.555 34.554 -3.999
RESID 44 (M): H 8.874 8.874 8.587 0.287
RESID 45 (I): N 126.237 126.237 123.300 2.937
RESID 45 (I): HA 4.802 4.802 4.494 0.308
RESID 45 (I): C 176.415 176.415 174.440 1.975
RESID 45 (I): CA 59.216 59.216 60.112 -0.896
RESID 45 (I): CB 42.226 42.226 42.169 0.058
RESID 45 (I): H 7.730 7.730 8.403 -0.673
RESID 46 (N): N 124.735 124.735 123.820 0.915
RESID 46 (N): HA 4.941 4.941 5.002 -0.061
RESID 46 (N): C 176.836 176.836 173.742 3.094
RESID 46 (N): CA 51.561 51.561 52.286 -0.725
RESID 46 (N): CB 40.470 40.470 40.192 0.278
RESID 46 (N): H 8.384 8.384 8.885 -0.501
RESID 47 (L): N 122.487 122.487 120.279 2.208
RESID 47 (L): HA 4.715 4.715 4.659 0.056
RESID 47 (L): C 174.190 174.190 175.796 -1.606
RESID 47 (L): CA 53.332 53.332 53.903 -0.571
RESID 47 (L): CB 42.277 42.277 44.944 -2.667
RESID 47 (L): H 8.594 8.594 8.206 0.388
RESID 48 (Y): N 121.842 121.842 121.133 0.709
RESID 48 (Y): HA 4.767 4.767 4.875 -0.108
RESID 48 (Y): C 173.649 173.649 174.690 -1.041
RESID 48 (Y): CA 57.894 57.894 57.233 0.661
RESID 48 (Y): CB 39.199 39.199 41.739 -2.540
RESID 48 (Y): H 7.666 7.666 8.491 -0.825
RESID 49 (T): N 116.554 116.554 111.944 4.610
RESID 49 (T): HA 4.806 4.806 4.642 0.164
RESID 49 (T): C 176.654 176.654 173.625 3.029
RESID 49 (T): CA 60.693 60.693 59.103 1.590
RESID 49 (T): CB 71.437 71.437 71.599 -0.162
RESID 49 (T): H 8.965 8.965 8.240 0.725
RESID 50 (D): N 123.826 123.826 120.736 3.090
RESID 50 (D): HA 4.624 4.624 4.483 0.141
RESID 50 (D): C 173.380 173.380 176.970 -3.590
RESID 50 (D): CA 54.088 54.088 55.375 -1.287
RESID 50 (D): CB 42.867 42.867 42.406 0.461
RESID 50 (D): H 8.939 8.939 8.287 0.652
RESID 51 (R): N 127.794 127.794 122.791 5.003
RESID 51 (R): HA 4.045 4.045 4.031 0.014
RESID 51 (R): C 173.101 173.101 176.831 -3.730
RESID 51 (R): CA 58.562 58.562 58.624 -0.062
RESID 51 (R): CB 30.167 30.167 30.457 -0.290
RESID 51 (R): H 8.958 8.958 8.794 0.164
RESID 52 (E): N 117.542 117.542 112.865 4.677
RESID 52 (E): HA 4.278 4.278 4.323 -0.045
RESID 52 (E): C 172.201 172.201 176.556 -4.355
RESID 52 (E): CA 58.524 58.524 56.420 2.104
RESID 52 (E): CB 30.278 30.278 30.113 0.165
RESID 52 (E): H 8.561 8.561 8.464 0.097
RESID 53 (T): N 107.065 107.065 115.186 -8.121
RESID 53 (T): HA 4.436 4.436 4.126 0.310
RESID 53 (T): C 173.851 173.851 175.967 -2.116
RESID 53 (T): CA 61.944 61.944 64.349 -2.405
RESID 53 (T): CB 71.197 71.197 68.930 2.267
RESID 53 (T): H 8.087 8.087 8.299 -0.212
RESID 54 (G): N 111.295 111.295 107.346 3.949
RESID 54 (G): C 176.747 176.747 174.580 2.167
RESID 54 (G): CA 45.703 45.703 44.661 1.042
RESID 54 (G): H 8.423 8.423 7.869 0.554
RESID 55 (K): N 119.673 119.673 121.073 -1.400
RESID 55 (K): HA 4.353 4.353 4.251 0.102
RESID 55 (K): C 173.854 173.854 176.158 -2.304
RESID 55 (K): CA 55.842 55.842 57.159 -1.317
RESID 55 (K): CB 33.821 33.821 32.950 0.871
RESID 55 (K): H 7.767 7.767 8.040 -0.273
RESID 56 (L): N 122.426 122.426 119.607 2.819
RESID 56 (L): HA 4.356 4.356 4.588 -0.232
RESID 56 (L): C 172.534 172.534 176.749 -4.215
RESID 56 (L): CA 56.255 56.255 53.511 2.744
RESID 56 (L): CB 41.654 41.654 44.334 -2.680
RESID 56 (L): H 8.768 8.768 8.289 0.479
RESID 57 (K): N 118.264 118.264 121.562 -3.298
RESID 57 (K): HA 4.288 4.288 4.119 0.169
RESID 57 (K): C 173.648 173.648 177.615 -3.967
RESID 57 (K): CA 56.264 56.264 57.522 -1.258
RESID 57 (K): CB 34.062 34.062 32.885 1.177
RESID 57 (K): H 8.012 8.012 8.367 -0.355
RESID 58 (G): N 108.514 108.514 107.491 1.023
RESID 58 (G): C 177.876 177.876 172.563 5.313
RESID 58 (G): CA 46.364 46.364 45.299 1.065
RESID 58 (G): H 8.334 8.334 8.311 0.023
RESID 59 (E): N 116.119 116.119 116.706 -0.587
RESID 59 (E): HA 5.521 5.521 4.846 0.675
RESID 59 (E): C 173.860 173.860 173.659 0.201
RESID 59 (E): CA 53.025 53.025 54.674 -1.649
RESID 59 (E): CB 34.304 34.304 33.581 0.723
RESID 59 (E): H 7.202 7.202 7.625 -0.423
RESID 60 (A): N 123.607 123.607 121.951 1.656
RESID 60 (A): HA 5.607 5.607 4.908 0.699
RESID 60 (A): C 173.923 173.923 175.169 -1.246
RESID 60 (A): CA 50.943 50.943 51.944 -1.001
RESID 60 (A): CB 24.059 24.059 23.150 0.909
RESID 60 (A): H 8.930 8.930 9.032 -0.102
RESID 61 (T): N 108.384 108.384 113.802 -5.418
RESID 61 (T): HA 5.743 5.743 4.950 0.793
RESID 61 (T): C 176.172 176.172 174.012 2.160
RESID 61 (T): CA 59.625 59.625 60.579 -0.954
RESID 61 (T): CB 71.224 71.224 70.461 0.763
RESID 61 (T): H 8.452 8.452 8.856 -0.404
RESID 62 (V): N 120.200 120.200 125.437 -5.237
RESID 62 (V): HA 4.244 4.244 4.337 -0.093
RESID 62 (V): C 175.994 175.994 175.135 0.859
RESID 62 (V): CA 61.426 61.426 61.378 0.048
RESID 62 (V): CB 34.685 34.685 34.542 0.143
RESID 62 (V): H 8.071 8.071 8.567 -0.496
RESID 63 (S): N 121.689 121.689 123.458 -1.769
RESID 63 (S): HA 5.261 5.261 4.746 0.515
RESID 63 (S): C 177.943 177.943 172.881 5.062
RESID 63 (S): CA 57.662 57.662 58.574 -0.912
RESID 63 (S): CB 64.427 64.427 64.433 -0.006
RESID 63 (S): H 7.695 7.695 8.248 -0.553
RESID 64 (F): N 122.640 122.640 120.252 2.388
RESID 64 (F): HA 4.854 4.854 5.043 -0.189
RESID 64 (F): C 174.605 174.605 176.008 -1.403
RESID 64 (F): CA 58.204 58.204 57.167 1.037
RESID 64 (F): CB 41.976 41.976 43.123 -1.147
RESID 64 (F): H 9.025 9.025 8.567 0.458
RESID 65 (D): N 119.943 119.943 122.480 -2.537
RESID 65 (D): HA 4.435 4.435 4.540 -0.105
RESID 65 (D): C 174.396 174.396 176.328 -1.932
RESID 65 (D): CA 57.442 57.442 57.138 0.304
RESID 65 (D): CB 42.034 42.034 41.498 0.536
RESID 65 (D): H 8.512 8.512 8.780 -0.268
RESID 66 (D): N 116.125 116.125 118.261 -2.136
RESID 66 (D): HA 5.399 5.399 4.979 0.420
RESID 66 (D): C 175.936 175.936 175.201 0.735
RESID 66 (D): CA 50.793 50.793 52.482 -1.689
RESID 66 (D): CB 42.919 42.919 42.005 0.914
RESID 66 (D): H 8.323 8.323 8.161 0.162
RESID 67 (P): HA 4.450 4.450 4.287 0.163
RESID 67 (P): CA 66.924 66.924 66.674 0.250
RESID 67 (P): CB 29.830 29.830 30.238 -0.408
RESID 68 (P): HA 4.419 4.419 4.234 0.185
RESID 68 (P): C 171.345 171.345 179.017 -7.672
RESID 68 (P): CA 66.235 66.235 65.868 0.367
RESID 68 (P): CB 30.997 30.997 30.943 0.054
RESID 69 (S): N 114.544 114.544 114.240 0.304
RESID 69 (S): HA 4.036 4.036 3.863 0.173
RESID 69 (S): C 176.535 176.535 175.726 0.809
RESID 69 (S): CA 61.837 61.837 61.250 0.587
RESID 69 (S): CB 62.773 62.773 62.392 0.380
RESID 69 (S): H 8.004 8.004 8.144 -0.140
RESID 70 (A): N 122.649 122.649 123.725 -1.076
RESID 70 (A): HA 3.593 3.593 3.286 0.307
RESID 70 (A): C 172.686 172.686 179.143 -6.457
RESID 70 (A): CA 55.036 55.036 55.117 -0.081
RESID 70 (A): CB 17.864 17.864 18.148 -0.284
RESID 70 (A): H 7.383 7.383 7.395 -0.012
RESID 71 (K): N 116.308 116.308 119.593 -3.285
RESID 71 (K): HA 3.775 3.775 3.918 -0.143
RESID 71 (K): C 172.333 172.333 178.314 -5.981
RESID 71 (K): CA 59.002 59.002 58.690 0.312
RESID 71 (K): CB 32.442 32.442 31.720 0.722
RESID 71 (K): H 7.159 7.159 7.366 -0.207
RESID 72 (A): N 119.806 119.806 120.770 -0.964
RESID 72 (A): HA 4.166 4.166 3.929 0.237
RESID 72 (A): C 170.530 170.530 179.522 -8.992
RESID 72 (A): CA 54.715 54.715 54.728 -0.013
RESID 72 (A): CB 17.820 17.820 17.775 0.045
RESID 72 (A): H 7.924 7.924 7.908 0.016
RESID 73 (A): N 120.524 120.524 120.631 -0.107
RESID 73 (A): HA 4.279 4.279 3.330 0.949
RESID 73 (A): C 171.039 171.039 179.074 -8.035
RESID 73 (A): CA 55.379 55.379 54.392 0.987
RESID 73 (A): CB 19.131 19.131 18.509 0.622
RESID 73 (A): H 8.104 8.104 7.448 0.656
RESID 74 (I): N 119.875 119.875 118.815 1.060
RESID 74 (I): HA 3.414 3.414 3.429 -0.015
RESID 74 (I): C 172.435 172.435 178.290 -5.855
RESID 74 (I): CA 65.844 65.844 65.451 0.394
RESID 74 (I): CB 38.743 38.743 37.281 1.462
RESID 74 (I): H 7.574 7.574 8.142 -0.568
RESID 75 (D): N 117.867 117.867 117.018 0.849
RESID 75 (D): HA 4.311 4.311 4.331 -0.020
RESID 75 (D): C 172.054 172.054 176.407 -4.353
RESID 75 (D): CA 57.161 57.161 57.337 -0.176
RESID 75 (D): CB 40.531 40.531 40.574 -0.043
RESID 75 (D): H 7.937 7.937 8.276 -0.339
RESID 76 (W): N 117.313 117.313 119.622 -2.309
RESID 76 (W): HA 4.356 4.356 4.595 -0.239
RESID 76 (W): C 173.272 173.272 177.321 -4.049
RESID 76 (W): CA 59.462 59.462 57.139 2.324
RESID 76 (W): CB 30.777 30.777 30.158 0.619
RESID 76 (W): H 8.475 8.475 7.500 0.975
RESID 77 (F): N 112.019 112.019 117.530 -5.511
RESID 77 (F): HA 4.648 4.648 4.221 0.427
RESID 77 (F): C 173.747 173.747 177.220 -3.473
RESID 77 (F): CA 59.921 59.921 58.373 1.548
RESID 77 (F): CB 40.730 40.730 37.690 3.040
RESID 77 (F): H 8.488 8.488 7.598 0.890
RESID 78 (D): N 118.408 118.408 120.541 -2.133
RESID 78 (D): HA 4.464 4.464 4.641 -0.177
RESID 78 (D): C 172.542 172.542 176.688 -4.146
RESID 78 (D): CA 58.690 58.690 54.214 4.476
RESID 78 (D): CB 41.886 41.886 38.825 3.062
RESID 78 (D): H 7.978 7.978 7.832 0.146
RESID 79 (G): N 115.548 115.548 109.815 5.733
RESID 79 (G): C 175.680 175.680 174.330 1.350
RESID 79 (G): CA 46.072 46.072 44.977 1.095
RESID 79 (G): H 8.615 8.615 8.508 0.107
RESID 80 (K): N 120.271 120.271 119.880 0.391
RESID 80 (K): HA 4.462 4.462 4.856 -0.394
RESID 80 (K): C 175.853 175.853 175.122 0.731
RESID 80 (K): CA 55.150 55.150 54.003 1.147
RESID 80 (K): CB 32.426 32.426 34.849 -2.423
RESID 80 (K): H 8.013 8.013 7.801 0.212
RESID 81 (E): N 115.765 115.765 118.916 -3.151
RESID 81 (E): HA 4.698 4.698 5.152 -0.454
RESID 81 (E): C 173.263 173.263 175.892 -2.629
RESID 81 (E): CA 55.924 55.924 55.226 0.698
RESID 81 (E): CB 32.042 32.042 31.539 0.503
RESID 81 (E): H 8.201 8.201 8.544 -0.343
RESID 82 (F): N 127.080 127.080 125.123 1.957
RESID 82 (F): HA 4.496 4.496 4.474 0.022
RESID 82 (F): C 175.349 175.349 175.651 -0.302
RESID 82 (F): CA 56.716 56.716 55.673 1.043
RESID 82 (F): CB 41.994 41.994 39.056 2.938
RESID 82 (F): H 9.162 9.162 9.069 0.093
RESID 83 (S): N 125.136 125.136 119.940 5.196
RESID 83 (S): HA 3.803 3.803 4.169 -0.366
RESID 83 (S): C 175.543 175.543 174.495 1.048
RESID 83 (S): CA 58.371 58.371 59.495 -1.124
RESID 83 (S): CB 62.519 62.519 62.917 -0.398
RESID 83 (S): H 9.193 9.193 9.226 -0.033
RESID 84 (G): N 103.581 103.581 105.256 -1.675
RESID 84 (G): C 177.188 177.188 174.019 3.169
RESID 84 (G): CA 45.052 45.052 44.742 0.309
RESID 84 (G): H 8.446 8.446 8.091 0.355
RESID 85 (N): N 119.051 119.051 121.796 -2.745
RESID 85 (N): HA 5.334 5.334 5.141 0.193
RESID 85 (N): C 178.020 178.020 172.851 5.169
RESID 85 (N): CA 50.471 50.471 51.470 -0.999
RESID 85 (N): CB 41.117 41.117 38.353 2.764
RESID 85 (N): H 7.762 7.762 8.144 -0.382
RESID 86 (P): HA 4.667 4.667 5.256 -0.589
RESID 86 (P): C 173.474 173.474 176.400 -2.926
RESID 86 (P): CA 62.710 62.710 62.406 0.304
RESID 86 (P): CB 31.870 31.870 33.038 -1.167
RESID 87 (I): N 117.270 117.270 115.377 1.893
RESID 87 (I): HA 5.146 5.146 5.531 -0.385
RESID 87 (I): C 174.495 174.495 174.536 -0.041
RESID 87 (I): CA 59.491 59.491 58.623 0.868
RESID 87 (I): CB 41.671 41.671 42.851 -1.180
RESID 87 (I): H 8.469 8.469 9.117 -0.648
RESID 88 (K): N 122.271 122.271 119.900 2.371
RESID 88 (K): HA 5.192 5.192 4.717 0.475
RESID 88 (K): C 174.393 174.393 174.795 -0.402
RESID 88 (K): CA 54.138 54.138 54.861 -0.723
RESID 88 (K): CB 35.049 35.049 35.715 -0.666
RESID 88 (K): H 8.353 8.353 8.177 0.176
RESID 89 (V): N 125.661 125.661 125.780 -0.119
RESID 89 (V): HA 4.963 4.963 5.148 -0.185
RESID 89 (V): C 177.160 177.160 175.725 1.435
RESID 89 (V): CA 61.361 61.361 60.690 0.671
RESID 89 (V): CB 34.770 34.770 33.710 1.060
RESID 89 (V): H 9.414 9.414 8.548 0.866
RESID 90 (S): N 119.538 119.538 121.116 -1.578
RESID 90 (S): HA 4.710 4.710 4.693 0.017
RESID 90 (S): C 176.533 176.533 173.929 2.604
RESID 90 (S): CA 56.936 56.936 56.688 0.248
RESID 90 (S): CB 66.470 66.470 65.649 0.821
RESID 90 (S): H 8.945 8.945 8.377 0.568
RESID 91 (F): N 120.115 120.115 120.905 -0.790
RESID 91 (F): HA 4.673 4.673 4.671 0.002
RESID 91 (F): C 173.349 173.349 175.066 -1.717
RESID 91 (F): CA 61.155 61.155 56.787 4.368
RESID 91 (F): CB 39.503 39.503 37.148 2.356
RESID 91 (F): H 8.919 8.919 8.581 0.338
RESID 92 (A): N 124.386 124.386 122.773 1.613
RESID 92 (A): HA 4.356 4.356 4.145 0.211
RESID 92 (A): C 172.984 172.984 176.508 -3.524
RESID 92 (A): CA 52.098 52.098 52.703 -0.605
RESID 92 (A): CB 19.406 19.406 19.146 0.260
RESID 92 (A): H 8.563 8.563 7.746 0.817
RESID 93 (T): N 116.073 116.073 112.324 3.749
RESID 93 (T): HA 4.208 4.208 3.693 0.515
RESID 93 (T): C 176.032 176.032 175.163 0.869
RESID 93 (T): CA 62.255 62.255 62.190 0.065
RESID 93 (T): CB 69.708 69.708 69.370 0.338
RESID 93 (T): H 8.312 8.312 8.129 0.183
RESID 94 (R): N 124.359 124.359 123.823 0.536
RESID 94 (R): HA 4.337 4.337 4.368 -0.031
RESID 94 (R): C 174.426 174.426 175.373 -0.947
RESID 94 (R): CA 56.055 56.055 55.511 0.544
RESID 94 (R): CB 30.911 30.911 30.061 0.851
RESID 94 (R): H 8.493 8.493 8.404 0.089
RESID 95 (R): N 122.515 122.515 115.157 7.358
RESID 95 (R): HA 4.228 4.228 4.039 0.189
RESID 95 (R): C 174.306 174.306 174.976 -0.670
RESID 95 (R): CA 56.142 56.142 56.280 -0.138
RESID 95 (R): CB 30.966 30.966 27.256 3.710
RESID 95 (R): H 8.343 8.343 8.030 0.313
RESID 96 (A): N 125.127 125.127 124.119 1.008
RESID 96 (A): HA 4.209 4.209 4.132 0.077
RESID 96 (A): C 173.226 173.226 177.987 -4.761
RESID 96 (A): CA 52.770 52.770 52.557 0.213
RESID 96 (A): CB 19.193 19.193 17.407 1.786
RESID 96 (A): H 8.402 8.402 8.162 0.240
RESID 97 (D): N 118.483 118.483 121.216 -2.733
RESID 97 (D): HA 4.498 4.498 4.259 0.239
RESID 97 (D): C 174.302 174.302 174.650 -0.348
RESID 97 (D): CA 54.091 54.091 54.893 -0.802
RESID 97 (D): CB 40.907 40.907 38.815 2.092
RESID 97 (D): H 8.206 8.206 8.533 -0.327
RESID 98 (F): N 120.321 120.321 121.501 -1.180
RESID 98 (F): HA 4.490 4.490 4.498 -0.008
RESID 98 (F): C 174.878 174.878 173.474 1.404
RESID 98 (F): CA 58.160 58.160 57.747 0.413
RESID 98 (F): CB 39.303 39.303 40.069 -0.766
RESID 98 (F): H 7.990 7.990 7.880 0.110
RESID 99 (N): N 120.016 120.016 123.979 -3.963
RESID 99 (N): HA 4.609 4.609 4.782 -0.173
RESID 99 (N): C 175.348 175.348 174.248 1.100
RESID 99 (N): CA 53.313 53.313 52.477 0.836
RESID 99 (N): CB 38.727 38.727 39.292 -0.565
RESID 99 (N): H 8.336 8.336 8.222 0.114
RESID 100 (R): N 121.374 121.374 124.212 -2.838
RESID 100 (R): HA 4.273 4.273 4.340 -0.067
RESID 100 (R): C 173.627 173.627 176.671 -3.044
RESID 100 (R): CA 56.492 56.492 55.219 1.272
RESID 100 (R): CB 30.519 30.519 29.872 0.647
RESID 100 (R): H 8.181 8.181 8.433 -0.252
RESID 101 (G): N 109.586 109.586 113.637 -4.051
RESID 101 (G): C 175.739 175.739 175.124 0.615
RESID 101 (G): CA 45.380 45.380 44.905 0.475
RESID 101 (G): H 8.413 8.413 8.697 -0.284
RESID 102 (G): N 108.692 108.692 108.846 -0.154
RESID 102 (G): C 176.286 176.286 175.393 0.893
RESID 102 (G): CA 45.338 45.338 45.851 -0.513
RESID 102 (G): H 8.281 8.281 8.429 -0.148
RESID 103 (G): N 108.844 108.844 107.583 1.261
RESID 103 (G): C 175.798 175.798 174.915 0.883
RESID 103 (G): CA 45.346 45.346 44.649 0.697
RESID 103 (G): H 8.364 8.364 8.094 0.270
RESID 104 (N): N 118.527 118.527 119.627 -1.100
RESID 104 (N): HA 4.718 4.718 4.756 -0.038
RESID 104 (N): C 174.547 174.547 176.380 -1.833
RESID 104 (N): CA 53.209 53.209 53.725 -0.516
RESID 104 (N): CB 38.879 38.879 39.014 -0.135
RESID 104 (N): H 8.438 8.438 8.485 -0.047
RESID 105 (G): N 109.166 109.166 108.166 1.000
RESID 105 (G): C 176.074 176.074 173.781 2.293
RESID 105 (G): CA 45.602 45.602 44.582 1.020
RESID 105 (G): H 8.477 8.477 7.983 0.494
RESID 106 (R): N 120.341 120.341 124.633 -4.292
RESID 106 (R): HA 4.351 4.351 4.474 -0.123
RESID 106 (R): C 173.491 173.491 177.487 -3.996
RESID 106 (R): CA 56.227 56.227 55.291 0.936
RESID 106 (R): CB 30.629 30.629 30.165 0.464
RESID 106 (R): H 8.244 8.244 8.418 -0.174
RESID 107 (G): N 109.856 109.856 114.219 -4.363
RESID 107 (G): C 175.834 175.834 174.586 1.248
RESID 107 (G): CA 45.441 45.441 44.784 0.657
RESID 107 (G): H 8.522 8.522 8.815 -0.293
N HA C CA CB H
RESID 3 (D): -3.438 -0.078 -1.113 0.318 1.556 -0.171
RESID 4 (N): -1.612 -0.255 -0.552 1.255 -0.149 0.402
RESID 5 (S): 0.565 -0.491 2.779 2.397 -0.173 -0.141
RESID 6 (D): 0.984 0.047 -0.009 0.792 1.385 0.268
RESID 7 (N): 0.930 0.046 0.238 -0.540 -0.094 -0.224
RESID 8 (N): 2.222 0.381 0.149 -1.663 0.012 -0.113
RESID 9 (T): 4.221 1.016 2.743 -2.301 2.309 0.980
RESID 10 (I): -3.568 -0.006 2.350 0.591 -1.882 -0.176
RESID 11 (F): 4.296 0.280 3.691 -0.333 0.817 1.265
RESID 12 (V): 1.705 0.287 2.023 -1.080 1.270 -0.153
RESID 13 (Q): -4.269 0.265 0.039 -0.029 4.009 0.535
RESID 14 (G): -2.759 ----- 1.663 0.278 ----- -0.208
RESID 15 (L): -4.784 0.216 -2.193 -2.141 0.839 0.013
RESID 16 (G): 1.191 ----- 4.007 -0.134 ----- 0.395
RESID 17 (E): -5.469 0.156 -2.625 -1.389 2.041 -0.708
RESID 18 (N): 3.438 0.352 1.922 0.190 -0.775 0.594
RESID 19 (V): -3.563 0.168 2.685 -0.363 3.372 -1.069
RESID 20 (T): -3.447 0.149 0.224 -0.947 0.740 -0.686
RESID 21 (I): -1.312 -0.232 -4.264 2.366 0.356 0.422
RESID 22 (E): -1.769 -0.024 -6.888 1.111 0.461 0.337
RESID 23 (S): 1.532 0.093 -3.821 -0.262 0.074 0.185
RESID 24 (V): 4.022 -0.294 -4.539 2.499 0.545 0.053
RESID 25 (A): 1.551 -0.127 -7.695 0.997 -0.693 0.178
RESID 26 (D): -2.710 -0.213 -5.386 -0.002 -0.256 0.238
RESID 27 (Y): 0.451 -0.377 -3.609 2.165 1.024 -0.379
RESID 28 (F): -6.495 0.404 -1.491 6.340 2.660 0.060
RESID 29 (K): 0.772 0.096 -3.454 3.018 -1.716 0.731
RESID 30 (Q): -1.719 -0.123 -3.836 -0.138 1.315 -0.243
RESID 31 (I): -3.073 0.254 0.249 -4.148 2.216 -0.469
RESID 32 (G): 3.757 ----- 7.773 0.245 ----- -0.205
RESID 33 (I): -2.436 -0.326 -2.032 0.920 -1.034 -0.322
RESID 34 (I): 5.835 -0.457 -1.356 1.770 -1.180 0.246
RESID 35 (K): 2.219 -0.288 -1.415 0.383 2.424 -0.010
RESID 36 (T): -0.629 0.108 1.742 0.592 0.478 0.221
RESID 37 (N): -1.142 -0.025 -2.213 -0.562 0.090 -0.163
RESID 38 (K): 2.921 -0.027 -4.173 -0.382 0.541 0.675
RESID 39 (K): -0.248 -0.135 -5.238 0.347 -0.106 0.468
RESID 40 (T): -3.233 -0.004 -2.239 -0.843 0.531 -0.353
RESID 41 (G): -1.130 ----- 3.123 0.139 ----- -0.278
RESID 42 (Q): 0.379 -0.141 3.770 1.331 -0.162 0.059
RESID 43 (P): ----- 0.320 -3.683 -1.094 0.581 -----
RESID 44 (M): 1.690 -0.194 1.276 0.273 -3.999 0.287
RESID 45 (I): 2.937 0.308 1.975 -0.896 0.058 -0.673
RESID 46 (N): 0.915 -0.061 3.094 -0.725 0.278 -0.501
RESID 47 (L): 2.208 0.056 -1.606 -0.571 -2.667 0.388
RESID 48 (Y): 0.709 -0.108 -1.041 0.661 -2.540 -0.825
RESID 49 (T): 4.610 0.164 3.029 1.590 -0.162 0.725
RESID 50 (D): 3.090 0.141 -3.590 -1.287 0.461 0.652
RESID 51 (R): 5.003 0.014 -3.730 -0.062 -0.290 0.164
RESID 52 (E): 4.677 -0.045 -4.355 2.104 0.165 0.097
RESID 53 (T): -8.121 0.310 -2.116 -2.405 2.267 -0.212
RESID 54 (G): 3.949 ----- 2.167 1.042 ----- 0.554
RESID 55 (K): -1.400 0.102 -2.304 -1.317 0.871 -0.273
RESID 56 (L): 2.819 -0.232 -4.215 2.744 -2.680 0.479
RESID 57 (K): -3.298 0.169 -3.967 -1.258 1.177 -0.355
RESID 58 (G): 1.023 ----- 5.313 1.065 ----- 0.023
RESID 59 (E): -0.587 0.675 0.201 -1.649 0.723 -0.423
RESID 60 (A): 1.656 0.699 -1.246 -1.001 0.909 -0.102
RESID 61 (T): -5.418 0.793 2.160 -0.954 0.763 -0.404
RESID 62 (V): -5.237 -0.093 0.859 0.048 0.143 -0.496
RESID 63 (S): -1.769 0.515 5.062 -0.912 -0.006 -0.553
RESID 64 (F): 2.388 -0.189 -1.403 1.037 -1.147 0.458
RESID 65 (D): -2.537 -0.105 -1.932 0.304 0.536 -0.268
RESID 66 (D): -2.136 0.420 0.735 -1.689 0.914 0.162
RESID 67 (P): ----- 0.163 ----- 0.250 -0.408 -----
RESID 68 (P): ----- 0.185 -7.672 0.367 0.054 -----
RESID 69 (S): 0.304 0.173 0.809 0.587 0.380 -0.140
RESID 70 (A): -1.076 0.307 -6.457 -0.081 -0.284 -0.012
RESID 71 (K): -3.285 -0.143 -5.981 0.312 0.722 -0.207
RESID 72 (A): -0.964 0.237 -8.992 -0.013 0.045 0.016
RESID 73 (A): -0.107 0.949 -8.035 0.987 0.622 0.656
RESID 74 (I): 1.060 -0.015 -5.855 0.394 1.462 -0.568
RESID 75 (D): 0.849 -0.020 -4.353 -0.176 -0.043 -0.339
RESID 76 (W): -2.309 -0.239 -4.049 2.324 0.619 0.975
RESID 77 (F): -5.511 0.427 -3.473 1.548 3.040 0.890
RESID 78 (D): -2.133 -0.177 -4.146 4.476 3.062 0.146
RESID 79 (G): 5.733 ----- 1.350 1.095 ----- 0.107
RESID 80 (K): 0.391 -0.394 0.731 1.147 -2.423 0.212
RESID 81 (E): -3.151 -0.454 -2.629 0.698 0.503 -0.343
RESID 82 (F): 1.957 0.022 -0.302 1.043 2.938 0.093
RESID 83 (S): 5.196 -0.366 1.048 -1.124 -0.398 -0.033
RESID 84 (G): -1.675 ----- 3.169 0.309 ----- 0.355
RESID 85 (N): -2.745 0.193 5.169 -0.999 2.764 -0.382
RESID 86 (P): ----- -0.589 -2.926 0.304 -1.167 -----
RESID 87 (I): 1.893 -0.385 -0.041 0.868 -1.180 -0.648
RESID 88 (K): 2.371 0.475 -0.402 -0.723 -0.666 0.176
RESID 89 (V): -0.119 -0.185 1.435 0.671 1.060 0.866
RESID 90 (S): -1.578 0.017 2.604 0.248 0.821 0.568
RESID 91 (F): -0.790 0.002 -1.717 4.368 2.356 0.338
RESID 92 (A): 1.613 0.211 -3.524 -0.605 0.260 0.817
RESID 93 (T): 3.749 0.515 0.869 0.065 0.338 0.183
RESID 94 (R): 0.536 -0.031 -0.947 0.544 0.851 0.089
RESID 95 (R): 7.358 0.189 -0.670 -0.138 3.710 0.313
RESID 96 (A): 1.008 0.077 -4.761 0.213 1.786 0.240
RESID 97 (D): -2.733 0.239 -0.348 -0.802 2.092 -0.327
RESID 98 (F): -1.180 -0.008 1.404 0.413 -0.766 0.110
RESID 99 (N): -3.963 -0.173 1.100 0.836 -0.565 0.114
RESID 100 (R): -2.838 -0.067 -3.044 1.272 0.647 -0.252
RESID 101 (G): -4.051 ----- 0.615 0.475 ----- -0.284
RESID 102 (G): -0.154 ----- 0.893 -0.513 ----- -0.148
RESID 103 (G): 1.261 ----- 0.883 0.697 ----- 0.270
RESID 104 (N): -1.100 -0.038 -1.833 -0.516 -0.135 -0.047
RESID 105 (G): 1.000 ----- 2.293 1.020 ----- 0.494
RESID 106 (R): -4.292 -0.123 -3.996 0.936 0.464 -0.174
RESID 107 (G): -4.363 ----- 1.248 0.657 ----- -0.293
DATA CS_STAT_INFO N RMS: 3.060 ppm Count: 102 Average Difference: 0.203 +/- 3.069 ppm
DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 114 Average Difference: -0.080 +/- 0.307 ppm
DATA CS_STAT_INFO C RMS: 3.369 ppm Count: 105 Average Difference: 0.937 +/- 3.252 ppm
DATA CS_STAT_INFO CA RMS: 1.452 ppm Count: 106 Average Difference: -0.293 +/- 1.429 ppm
DATA CS_STAT_INFO CB RMS: 1.487 ppm Count: 93 Average Difference: -0.451 +/- 1.425 ppm
DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 102 Average Difference: -0.052 +/- 0.437 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 119.096 2.596
RESID 2 (Q): HA 4.266 4.266 4.558 -0.292
RESID 2 (Q): C 175.248 175.248 175.523 -0.275
RESID 2 (Q): CA 55.996 55.996 55.289 0.707
RESID 2 (Q): CB 29.639 29.639 29.741 -0.102
RESID 2 (Q): H 8.621 8.621 7.821 0.800
RESID 3 (D): N 121.801 121.801 122.719 -0.918
RESID 3 (D): HA 4.568 4.568 4.458 0.110
RESID 3 (D): C 174.336 174.336 177.111 -2.775
RESID 3 (D): CA 54.062 54.062 55.213 -1.151
RESID 3 (D): CB 41.071 41.071 41.332 -0.261
RESID 3 (D): H 8.436 8.436 8.653 -0.217
RESID 4 (N): N 120.292 120.292 114.233 6.059
RESID 4 (N): HA 4.637 4.637 4.146 0.491
RESID 4 (N): C 174.415 174.415 175.924 -1.509
RESID 4 (N): CA 53.861 53.861 55.021 -1.160
RESID 4 (N): CB 38.534 38.534 37.421 1.113
RESID 4 (N): H 8.528 8.528 8.523 0.005
RESID 5 (S): N 117.091 117.091 115.797 1.294
RESID 5 (S): HA 4.163 4.163 4.211 -0.048
RESID 5 (S): C 176.370 176.370 175.021 1.349
RESID 5 (S): CA 60.846 60.846 60.871 -0.025
RESID 5 (S): CB 63.136 63.136 63.348 -0.212
RESID 5 (S): H 8.470 8.470 8.324 0.146
RESID 6 (D): N 119.436 119.436 115.128 4.308
RESID 6 (D): HA 4.695 4.695 4.527 0.168
RESID 6 (D): C 175.048 175.048 174.804 0.244
RESID 6 (D): CA 53.094 53.094 53.972 -0.878
RESID 6 (D): CB 40.935 40.935 41.681 -0.746
RESID 6 (D): H 8.218 8.218 7.883 0.335
RESID 7 (N): N 119.696 119.696 116.797 2.899
RESID 7 (N): HA 4.628 4.628 4.440 0.188
RESID 7 (N): C 176.539 176.539 174.449 2.090
RESID 7 (N): CA 53.158 53.158 54.024 -0.866
RESID 7 (N): CB 38.859 38.859 38.205 0.654
RESID 7 (N): H 7.734 7.734 8.243 -0.509
RESID 8 (N): N 119.436 119.436 119.123 0.313
RESID 8 (N): HA 4.868 4.868 4.790 0.078
RESID 8 (N): C 175.327 175.327 175.854 -0.527
RESID 8 (N): CA 53.204 53.204 54.512 -1.308
RESID 8 (N): CB 38.495 38.495 39.529 -1.034
RESID 8 (N): H 8.350 8.350 8.329 0.021
RESID 9 (T): N 118.650 118.650 116.229 2.421
RESID 9 (T): HA 5.557 5.557 4.662 0.895
RESID 9 (T): C 177.117 177.117 174.080 3.037
RESID 9 (T): CA 62.314 62.314 63.264 -0.950
RESID 9 (T): CB 71.225 71.225 69.426 1.799
RESID 9 (T): H 8.428 8.428 7.687 0.741
RESID 10 (I): N 118.556 118.556 118.904 -0.348
RESID 10 (I): HA 5.165 5.165 5.041 0.124
RESID 10 (I): C 176.837 176.837 174.125 2.712
RESID 10 (I): CA 59.298 59.298 58.390 0.908
RESID 10 (I): CB 39.880 39.880 41.330 -1.450
RESID 10 (I): H 8.770 8.770 8.419 0.351
RESID 11 (F): N 123.798 123.798 121.395 2.403
RESID 11 (F): HA 5.420 5.420 4.923 0.497
RESID 11 (F): C 177.066 177.066 174.315 2.751
RESID 11 (F): CA 55.362 55.362 55.259 0.103
RESID 11 (F): CB 41.868 41.868 41.046 0.822
RESID 11 (F): H 9.548 9.548 8.006 1.542
RESID 12 (V): N 127.993 127.993 128.172 -0.179
RESID 12 (V): HA 4.958 4.958 4.378 0.580
RESID 12 (V): C 176.965 176.965 174.428 2.537
RESID 12 (V): CA 59.835 59.835 61.371 -1.536
RESID 12 (V): CB 34.800 34.800 32.573 2.227
RESID 12 (V): H 8.940 8.940 9.140 -0.201
RESID 13 (Q): N 122.289 122.289 127.234 -4.945
RESID 13 (Q): HA 4.779 4.779 4.699 0.080
RESID 13 (Q): C 175.631 175.631 175.998 -0.367
RESID 13 (Q): CA 54.110 54.110 53.551 0.559
RESID 13 (Q): CB 34.132 34.132 30.178 3.954
RESID 13 (Q): H 8.747 8.747 7.905 0.842
RESID 14 (G): N 109.212 109.212 112.598 -3.386
RESID 14 (G): C 175.436 175.436 173.126 2.310
RESID 14 (G): CA 45.430 45.430 45.133 0.297
RESID 14 (G): H 8.236 8.236 8.830 -0.594
RESID 15 (L): N 117.824 117.824 121.097 -3.273
RESID 15 (L): HA 3.706 3.706 3.978 -0.272
RESID 15 (L): C 174.111 174.111 177.890 -3.779
RESID 15 (L): CA 55.718 55.718 55.647 0.071
RESID 15 (L): CB 42.433 42.433 42.243 0.190
RESID 15 (L): H 8.442 8.442 7.307 1.135
RESID 16 (G): N 105.063 105.063 105.229 -0.166
RESID 16 (G): C 177.771 177.771 174.391 3.380
RESID 16 (G): CA 44.094 44.094 45.088 -0.994
RESID 16 (G): H 8.006 8.006 7.518 0.488
RESID 17 (E): N 113.781 113.781 119.146 -5.365
RESID 17 (E): HA 4.119 4.119 3.761 0.358
RESID 17 (E): C 173.937 173.937 175.214 -1.277
RESID 17 (E): CA 57.281 57.281 56.935 0.346
RESID 17 (E): CB 30.436 30.436 29.309 1.127
RESID 17 (E): H 8.134 8.134 8.576 -0.442
RESID 18 (N): N 116.660 116.660 115.884 0.776
RESID 18 (N): HA 4.941 4.941 4.601 0.340
RESID 18 (N): C 175.900 175.900 173.842 2.058
RESID 18 (N): CA 52.478 52.478 53.307 -0.829
RESID 18 (N): CB 38.485 38.485 39.040 -0.555
RESID 18 (N): H 8.407 8.407 7.787 0.620
RESID 19 (V): N 118.323 118.323 122.640 -4.317
RESID 19 (V): HA 4.152 4.152 3.817 0.335
RESID 19 (V): C 177.655 177.655 174.921 2.734
RESID 19 (V): CA 61.877 61.877 64.229 -2.352
RESID 19 (V): CB 32.513 32.513 30.053 2.459
RESID 19 (V): H 6.855 6.855 7.906 -1.051
RESID 20 (T): N 111.636 111.636 115.620 -3.984
RESID 20 (T): HA 4.719 4.719 4.595 0.124
RESID 20 (T): C 175.266 175.266 174.367 0.899
RESID 20 (T): CA 58.698 58.698 60.002 -1.304
RESID 20 (T): CB 72.948 72.948 71.773 1.175
RESID 20 (T): H 7.328 7.328 7.757 -0.429
RESID 21 (I): N 122.147 122.147 123.268 -1.121
RESID 21 (I): HA 3.518 3.518 3.812 -0.294
RESID 21 (I): C 173.198 173.198 177.374 -4.176
RESID 21 (I): CA 65.772 65.772 64.948 0.824
RESID 21 (I): CB 37.583 37.583 37.956 -0.373
RESID 21 (I): H 9.074 9.074 8.737 0.337
RESID 22 (E): N 118.154 118.154 120.603 -2.449
RESID 22 (E): HA 3.986 3.986 4.064 -0.078
RESID 22 (E): C 171.799 171.799 178.346 -6.547
RESID 22 (E): CA 60.613 60.613 59.911 0.702
RESID 22 (E): CB 28.791 28.791 27.974 0.817
RESID 22 (E): H 8.814 8.814 8.620 0.194
RESID 23 (S): N 115.921 115.921 116.113 -0.192
RESID 23 (S): HA 4.384 4.384 4.295 0.089
RESID 23 (S): C 172.447 172.447 176.754 -4.307
RESID 23 (S): CA 61.239 61.239 61.493 -0.254
RESID 23 (S): CB 62.838 62.838 62.746 0.092
RESID 23 (S): H 8.236 8.236 8.250 -0.014
RESID 24 (V): N 124.867 124.867 122.730 2.137
RESID 24 (V): HA 3.748 3.748 4.215 -0.467
RESID 24 (V): C 173.016 173.016 178.224 -5.208
RESID 24 (V): CA 67.254 67.254 66.656 0.598
RESID 24 (V): CB 31.533 31.533 31.901 -0.368
RESID 24 (V): H 7.973 7.973 7.865 0.108
RESID 25 (A): N 123.198 123.198 121.796 1.402
RESID 25 (A): HA 3.899 3.899 4.172 -0.273
RESID 25 (A): C 171.061 171.061 178.416 -7.355
RESID 25 (A): CA 55.695 55.695 55.266 0.429
RESID 25 (A): CB 17.738 17.738 18.282 -0.544
RESID 25 (A): H 8.695 8.695 8.560 0.135
RESID 26 (D): N 115.503 115.503 117.745 -2.242
RESID 26 (D): HA 4.323 4.323 4.584 -0.261
RESID 26 (D): C 173.108 173.108 178.289 -5.181
RESID 26 (D): CA 57.323 57.323 56.616 0.707
RESID 26 (D): CB 41.052 41.052 41.587 -0.536
RESID 26 (D): H 8.312 8.312 8.353 -0.041
RESID 27 (Y): N 119.224 119.224 118.497 0.727
RESID 27 (Y): HA 4.200 4.200 4.629 -0.429
RESID 27 (Y): C 172.908 172.908 176.073 -3.165
RESID 27 (Y): CA 61.016 61.016 58.609 2.406
RESID 27 (Y): CB 39.932 39.932 39.424 0.508
RESID 27 (Y): H 7.533 7.533 7.965 -0.432
RESID 28 (F): N 112.595 112.595 120.279 -7.684
RESID 28 (F): HA 4.330 4.330 4.335 -0.005
RESID 28 (F): C 173.082 173.082 174.870 -1.788
RESID 28 (F): CA 61.784 61.784 55.409 6.375
RESID 28 (F): CB 40.003 40.003 38.694 1.309
RESID 28 (F): H 7.974 7.974 8.359 -0.385
RESID 29 (K): N 118.820 118.820 117.515 1.305
RESID 29 (K): HA 4.917 4.917 4.875 0.042
RESID 29 (K): C 173.682 173.682 176.580 -2.898
RESID 29 (K): CA 58.280 58.280 55.929 2.351
RESID 29 (K): CB 31.291 31.291 32.271 -0.980
RESID 29 (K): H 8.325 8.325 7.961 0.364
RESID 30 (Q): N 116.232 116.232 117.996 -1.764
RESID 30 (Q): HA 4.135 4.135 4.312 -0.177
RESID 30 (Q): C 173.790 173.790 176.676 -2.886
RESID 30 (Q): CA 57.546 57.546 57.661 -0.115
RESID 30 (Q): CB 29.898 29.898 28.792 1.106
RESID 30 (Q): H 7.518 7.518 8.306 -0.788
RESID 31 (I): N 116.489 116.489 118.695 -2.206
RESID 31 (I): HA 4.239 4.239 4.177 0.062
RESID 31 (I): C 175.599 175.599 174.991 0.608
RESID 31 (I): CA 58.221 58.221 61.310 -3.089
RESID 31 (I): CB 40.334 40.334 38.520 1.814
RESID 31 (I): H 7.809 7.809 8.332 -0.523
RESID 32 (G): N 107.416 107.416 105.242 2.174
RESID 32 (G): C 180.182 180.182 171.885 8.297
RESID 32 (G): CA 44.994 44.994 44.370 0.624
RESID 32 (G): H 7.344 7.344 7.369 -0.025
RESID 33 (I): N 117.784 117.784 120.530 -2.746
RESID 33 (I): HA 4.089 4.089 4.369 -0.280
RESID 33 (I): C 173.301 173.301 175.424 -2.123
RESID 33 (I): CA 61.641 61.641 60.577 1.064
RESID 33 (I): CB 38.659 38.659 39.222 -0.563
RESID 33 (I): H 8.173 8.173 8.070 0.103
RESID 34 (I): N 131.781 131.781 125.482 6.299
RESID 34 (I): HA 3.787 3.787 4.660 -0.873
RESID 34 (I): C 174.663 174.663 176.646 -1.983
RESID 34 (I): CA 61.370 61.370 60.082 1.288
RESID 34 (I): CB 37.995 37.995 39.114 -1.119
RESID 34 (I): H 8.687 8.687 8.539 0.148
RESID 35 (K): N 130.372 130.372 129.773 0.599
RESID 35 (K): HA 4.084 4.084 4.055 0.029
RESID 35 (K): C 175.376 175.376 175.726 -0.350
RESID 35 (K): CA 57.473 57.473 56.931 0.542
RESID 35 (K): CB 33.664 33.664 30.631 3.033
RESID 35 (K): H 8.680 8.680 8.788 -0.108
RESID 36 (T): N 118.312 118.312 118.618 -0.306
RESID 36 (T): HA 4.415 4.415 4.343 0.072
RESID 36 (T): C 176.394 176.394 174.586 1.808
RESID 36 (T): CA 61.340 61.340 62.281 -0.941
RESID 36 (T): CB 70.809 70.809 69.430 1.379
RESID 36 (T): H 8.456 8.456 7.937 0.519
RESID 37 (N): N 124.092 124.092 121.511 2.581
RESID 37 (N): HA 4.530 4.530 4.841 -0.311
RESID 37 (N): C 174.235 174.235 175.615 -1.380
RESID 37 (N): CA 53.064 53.064 52.068 0.996
RESID 37 (N): CB 38.927 38.927 40.322 -1.395
RESID 37 (N): H 8.794 8.794 8.988 -0.194
RESID 38 (K): N 127.969 127.969 122.232 5.737
RESID 38 (K): HA 4.004 4.004 4.212 -0.208
RESID 38 (K): C 172.702 172.702 177.020 -4.318
RESID 38 (K): CA 58.458 58.458 58.928 -0.470
RESID 38 (K): CB 32.167 32.167 31.992 0.175
RESID 38 (K): H 8.962 8.962 8.698 0.264
RESID 39 (K): N 117.413 117.413 118.586 -1.173
RESID 39 (K): HA 4.258 4.258 4.208 0.050
RESID 39 (K): C 172.261 172.261 177.508 -5.247
RESID 39 (K): CA 58.319 58.319 58.844 -0.525
RESID 39 (K): CB 32.797 32.797 32.531 0.266
RESID 39 (K): H 8.314 8.314 8.215 0.099
RESID 40 (T): N 105.547 105.547 107.883 -2.336
RESID 40 (T): HA 4.465 4.465 4.471 -0.006
RESID 40 (T): C 174.021 174.021 175.809 -1.788
RESID 40 (T): CA 61.260 61.260 61.504 -0.244
RESID 40 (T): CB 70.997 70.997 69.265 1.732
RESID 40 (T): H 7.422 7.422 7.535 -0.113
RESID 41 (G): N 111.631 111.631 111.674 -0.043
RESID 41 (G): C 176.727 176.727 173.674 3.053
RESID 41 (G): CA 45.730 45.730 45.471 0.259
RESID 41 (G): H 8.644 8.644 8.438 0.206
RESID 42 (Q): N 118.894 118.894 118.622 0.272
RESID 42 (Q): HA 4.669 4.669 4.899 -0.230
RESID 42 (Q): C 177.178 177.178 173.496 3.682
RESID 42 (Q): CA 53.581 53.581 52.490 1.091
RESID 42 (Q): CB 29.230 29.230 29.384 -0.153
RESID 42 (Q): H 7.662 7.662 7.756 -0.094
RESID 43 (P): HA 4.595 4.595 4.307 0.288
RESID 43 (P): C 172.629 172.629 176.327 -3.698
RESID 43 (P): CA 62.822 62.822 63.912 -1.090
RESID 43 (P): CB 32.696 32.696 32.156 0.541
RESID 44 (M): N 124.162 124.162 120.480 3.682
RESID 44 (M): HA 4.432 4.432 4.725 -0.293
RESID 44 (M): C 176.474 176.474 174.735 1.739
RESID 44 (M): CA 55.419 55.419 54.956 0.463
RESID 44 (M): CB 30.555 30.555 35.684 -5.129
RESID 44 (M): H 8.874 8.874 8.569 0.305
RESID 45 (I): N 126.237 126.237 121.758 4.479
RESID 45 (I): HA 4.802 4.802 4.748 0.054
RESID 45 (I): C 176.415 176.415 174.409 2.006
RESID 45 (I): CA 59.216 59.216 59.586 -0.370
RESID 45 (I): CB 42.226 42.226 42.735 -0.509
RESID 45 (I): H 7.730 7.730 8.375 -0.645
RESID 46 (N): N 124.735 124.735 122.341 2.394
RESID 46 (N): HA 4.941 4.941 5.125 -0.184
RESID 46 (N): C 176.836 176.836 173.694 3.142
RESID 46 (N): CA 51.561 51.561 51.720 -0.159
RESID 46 (N): CB 40.470 40.470 41.292 -0.822
RESID 46 (N): H 8.384 8.384 8.899 -0.515
RESID 47 (L): N 122.487 122.487 120.986 1.501
RESID 47 (L): HA 4.715 4.715 5.183 -0.468
RESID 47 (L): C 174.190 174.190 176.169 -1.979
RESID 47 (L): CA 53.332 53.332 53.961 -0.628
RESID 47 (L): CB 42.277 42.277 45.763 -3.486
RESID 47 (L): H 8.594 8.594 8.287 0.307
RESID 48 (Y): N 121.842 121.842 120.963 0.879
RESID 48 (Y): HA 4.767 4.767 4.846 -0.079
RESID 48 (Y): C 173.649 173.649 174.515 -0.866
RESID 48 (Y): CA 57.894 57.894 56.974 0.920
RESID 48 (Y): CB 39.199 39.199 39.276 -0.077
RESID 48 (Y): H 7.666 7.666 8.811 -1.145
RESID 49 (T): N 116.554 116.554 114.597 1.957
RESID 49 (T): HA 4.806 4.806 4.656 0.150
RESID 49 (T): C 176.654 176.654 173.391 3.263
RESID 49 (T): CA 60.693 60.693 59.277 1.416
RESID 49 (T): CB 71.437 71.437 71.296 0.141
RESID 49 (T): H 8.965 8.965 8.277 0.688
RESID 50 (D): N 123.826 123.826 124.138 -0.312
RESID 50 (D): HA 4.624 4.624 4.642 -0.018
RESID 50 (D): C 173.380 173.380 176.648 -3.268
RESID 50 (D): CA 54.088 54.088 54.236 -0.148
RESID 50 (D): CB 42.867 42.867 41.471 1.396
RESID 50 (D): H 8.939 8.939 8.231 0.708
RESID 51 (R): N 127.794 127.794 125.740 2.054
RESID 51 (R): HA 4.045 4.045 4.350 -0.305
RESID 51 (R): C 173.101 173.101 176.934 -3.833
RESID 51 (R): CA 58.562 58.562 56.273 2.289
RESID 51 (R): CB 30.167 30.167 29.398 0.769
RESID 51 (R): H 8.958 8.958 8.491 0.467
RESID 52 (E): N 117.542 117.542 119.622 -2.080
RESID 52 (E): HA 4.278 4.278 4.322 -0.045
RESID 52 (E): C 172.201 172.201 177.664 -5.463
RESID 52 (E): CA 58.524 58.524 58.465 0.059
RESID 52 (E): CB 30.278 30.278 29.836 0.442
RESID 52 (E): H 8.561 8.561 8.601 -0.040
RESID 53 (T): N 107.065 107.065 110.340 -3.275
RESID 53 (T): HA 4.436 4.436 4.568 -0.132
RESID 53 (T): C 173.851 173.851 175.283 -1.432
RESID 53 (T): CA 61.944 61.944 62.062 -0.118
RESID 53 (T): CB 71.197 71.197 70.227 0.970
RESID 53 (T): H 8.087 8.087 7.835 0.252
RESID 54 (G): N 111.295 111.295 110.321 0.974
RESID 54 (G): C 176.747 176.747 174.090 2.657
RESID 54 (G): CA 45.703 45.703 44.820 0.883
RESID 54 (G): H 8.423 8.423 7.796 0.626
RESID 55 (K): N 119.673 119.673 119.541 0.132
RESID 55 (K): HA 4.353 4.353 4.719 -0.366
RESID 55 (K): C 173.854 173.854 175.332 -1.478
RESID 55 (K): CA 55.842 55.842 54.552 1.290
RESID 55 (K): CB 33.821 33.821 34.602 -0.781
RESID 55 (K): H 7.767 7.767 7.749 0.018
RESID 56 (L): N 122.426 122.426 117.690 4.736
RESID 56 (L): HA 4.356 4.356 4.687 -0.331
RESID 56 (L): C 172.534 172.534 176.017 -3.483
RESID 56 (L): CA 56.255 56.255 54.245 2.010
RESID 56 (L): CB 41.654 41.654 44.663 -3.009
RESID 56 (L): H 8.768 8.768 8.116 0.652
RESID 57 (K): N 118.264 118.264 125.257 -6.993
RESID 57 (K): HA 4.288 4.288 4.338 -0.050
RESID 57 (K): C 173.648 173.648 177.769 -4.121
RESID 57 (K): CA 56.264 56.264 56.797 -0.533
RESID 57 (K): CB 34.062 34.062 32.808 1.254
RESID 57 (K): H 8.012 8.012 9.066 -1.054
RESID 58 (G): N 108.514 108.514 106.864 1.650
RESID 58 (G): C 177.876 177.876 172.684 5.192
RESID 58 (G): CA 46.364 46.364 44.882 1.482
RESID 58 (G): H 8.334 8.334 7.911 0.423
RESID 59 (E): N 116.119 116.119 120.068 -3.949
RESID 59 (E): HA 5.521 5.521 5.109 0.412
RESID 59 (E): C 173.860 173.860 173.865 -0.005
RESID 59 (E): CA 53.025 53.025 54.918 -1.893
RESID 59 (E): CB 34.304 34.304 32.908 1.396
RESID 59 (E): H 7.202 7.202 7.589 -0.387
RESID 60 (A): N 123.607 123.607 125.789 -2.182
RESID 60 (A): HA 5.607 5.607 5.315 0.292
RESID 60 (A): C 173.923 173.923 175.457 -1.534
RESID 60 (A): CA 50.943 50.943 51.053 -0.111
RESID 60 (A): CB 24.059 24.059 23.051 1.008
RESID 60 (A): H 8.930 8.930 8.770 0.160
RESID 61 (T): N 108.384 108.384 115.522 -7.138
RESID 61 (T): HA 5.743 5.743 5.149 0.594
RESID 61 (T): C 176.172 176.172 173.918 2.254
RESID 61 (T): CA 59.625 59.625 60.294 -0.669
RESID 61 (T): CB 71.224 71.224 69.744 1.480
RESID 61 (T): H 8.452 8.452 8.945 -0.493
RESID 62 (V): N 120.200 120.200 127.970 -7.770
RESID 62 (V): HA 4.244 4.244 4.015 0.229
RESID 62 (V): C 175.994 175.994 174.620 1.374
RESID 62 (V): CA 61.426 61.426 61.704 -0.278
RESID 62 (V): CB 34.685 34.685 33.267 1.418
RESID 62 (V): H 8.071 8.071 8.720 -0.649
RESID 63 (S): N 121.689 121.689 125.097 -3.408
RESID 63 (S): HA 5.261 5.261 4.475 0.786
RESID 63 (S): C 177.943 177.943 173.507 4.436
RESID 63 (S): CA 57.662 57.662 57.094 0.568
RESID 63 (S): CB 64.427 64.427 63.510 0.917
RESID 63 (S): H 7.695 7.695 8.200 -0.505
RESID 64 (F): N 122.640 122.640 123.671 -1.031
RESID 64 (F): HA 4.854 4.854 4.912 -0.058
RESID 64 (F): C 174.605 174.605 176.288 -1.683
RESID 64 (F): CA 58.204 58.204 56.365 1.839
RESID 64 (F): CB 41.976 41.976 41.438 0.538
RESID 64 (F): H 9.025 9.025 7.921 1.104
RESID 65 (D): N 119.943 119.943 120.453 -0.510
RESID 65 (D): HA 4.435 4.435 4.556 -0.121
RESID 65 (D): C 174.396 174.396 176.051 -1.655
RESID 65 (D): CA 57.442 57.442 55.429 2.013
RESID 65 (D): CB 42.034 42.034 41.908 0.126
RESID 65 (D): H 8.512 8.512 8.714 -0.202
RESID 66 (D): N 116.125 116.125 118.926 -2.801
RESID 66 (D): HA 5.399 5.399 5.069 0.330
RESID 66 (D): C 175.936 175.936 175.092 0.844
RESID 66 (D): CA 50.793 50.793 51.066 -0.273
RESID 66 (D): CB 42.919 42.919 42.650 0.269
RESID 66 (D): H 8.323 8.323 7.748 0.575
RESID 67 (P): HA 4.450 4.450 4.341 0.109
RESID 67 (P): CA 66.924 66.924 66.385 0.540
RESID 67 (P): CB 29.830 29.830 30.222 -0.392
RESID 68 (P): HA 4.419 4.419 4.222 0.197
RESID 68 (P): C 171.345 171.345 178.903 -7.558
RESID 68 (P): CA 66.235 66.235 66.026 0.209
RESID 68 (P): CB 30.997 30.997 30.979 0.018
RESID 69 (S): N 114.544 114.544 114.827 -0.283
RESID 69 (S): HA 4.036 4.036 3.944 0.092
RESID 69 (S): C 176.535 176.535 176.312 0.223
RESID 69 (S): CA 61.837 61.837 61.711 0.126
RESID 69 (S): CB 62.773 62.773 62.377 0.396
RESID 69 (S): H 8.004 8.004 8.200 -0.196
RESID 70 (A): N 122.649 122.649 123.956 -1.307
RESID 70 (A): HA 3.593 3.593 4.293 -0.700
RESID 70 (A): C 172.686 172.686 179.540 -6.854
RESID 70 (A): CA 55.036 55.036 55.632 -0.596
RESID 70 (A): CB 17.864 17.864 18.429 -0.565
RESID 70 (A): H 7.383 7.383 7.873 -0.490
RESID 71 (K): N 116.308 116.308 119.818 -3.510
RESID 71 (K): HA 3.775 3.775 3.925 -0.150
RESID 71 (K): C 172.333 172.333 178.520 -6.187
RESID 71 (K): CA 59.002 59.002 58.452 0.550
RESID 71 (K): CB 32.442 32.442 31.929 0.513
RESID 71 (K): H 7.159 7.159 7.655 -0.496
RESID 72 (A): N 119.806 119.806 121.415 -1.609
RESID 72 (A): HA 4.166 4.166 4.244 -0.078
RESID 72 (A): C 170.530 170.530 179.683 -9.153
RESID 72 (A): CA 54.715 54.715 55.050 -0.335
RESID 72 (A): CB 17.820 17.820 18.106 -0.286
RESID 72 (A): H 7.924 7.924 8.020 -0.096
RESID 73 (A): N 120.524 120.524 120.878 -0.354
RESID 73 (A): HA 4.279 4.279 3.923 0.356
RESID 73 (A): C 171.039 171.039 179.479 -8.440
RESID 73 (A): CA 55.379 55.379 54.724 0.656
RESID 73 (A): CB 19.131 19.131 18.207 0.924
RESID 73 (A): H 8.104 8.104 7.559 0.545
RESID 74 (I): N 119.875 119.875 117.619 2.256
RESID 74 (I): HA 3.414 3.414 3.674 -0.260
RESID 74 (I): C 172.435 172.435 177.511 -5.076
RESID 74 (I): CA 65.844 65.844 65.015 0.829
RESID 74 (I): CB 38.743 38.743 37.557 1.186
RESID 74 (I): H 7.574 7.574 7.807 -0.233
RESID 75 (D): N 117.867 117.867 119.015 -1.148
RESID 75 (D): HA 4.311 4.311 4.482 -0.171
RESID 75 (D): C 172.054 172.054 177.063 -5.009
RESID 75 (D): CA 57.161 57.161 57.003 0.158
RESID 75 (D): CB 40.531 40.531 41.279 -0.748
RESID 75 (D): H 7.937 7.937 8.283 -0.346
RESID 76 (W): N 117.313 117.313 120.340 -3.027
RESID 76 (W): HA 4.356 4.356 4.734 -0.378
RESID 76 (W): C 173.272 173.272 176.696 -3.424
RESID 76 (W): CA 59.462 59.462 58.097 1.365
RESID 76 (W): CB 30.777 30.777 30.062 0.715
RESID 76 (W): H 8.475 8.475 7.632 0.843
RESID 77 (F): N 112.019 112.019 117.444 -5.425
RESID 77 (F): HA 4.648 4.648 3.830 0.818
RESID 77 (F): C 173.747 173.747 176.700 -2.953
RESID 77 (F): CA 59.921 59.921 60.353 -0.432
RESID 77 (F): CB 40.730 40.730 38.172 2.558
RESID 77 (F): H 8.488 8.488 8.147 0.341
RESID 78 (D): N 118.408 118.408 120.754 -2.346
RESID 78 (D): HA 4.464 4.464 4.448 0.016
RESID 78 (D): C 172.542 172.542 176.362 -3.820
RESID 78 (D): CA 58.690 58.690 55.258 3.432
RESID 78 (D): CB 41.886 41.886 40.436 1.450
RESID 78 (D): H 7.978 7.978 8.216 -0.238
RESID 79 (G): N 115.548 115.548 105.144 10.404
RESID 79 (G): C 175.680 175.680 173.404 2.276
RESID 79 (G): CA 46.072 46.072 44.894 1.178
RESID 79 (G): H 8.615 8.615 8.457 0.158
RESID 80 (K): N 120.271 120.271 117.940 2.331
RESID 80 (K): HA 4.462 4.462 4.436 0.026
RESID 80 (K): C 175.853 175.853 175.110 0.743
RESID 80 (K): CA 55.150 55.150 54.619 0.531
RESID 80 (K): CB 32.426 32.426 34.000 -1.574
RESID 80 (K): H 8.013 8.013 7.662 0.351
RESID 81 (E): N 115.765 115.765 118.744 -2.979
RESID 81 (E): HA 4.698 4.698 5.398 -0.700
RESID 81 (E): C 173.263 173.263 175.531 -2.268
RESID 81 (E): CA 55.924 55.924 55.254 0.670
RESID 81 (E): CB 32.042 32.042 31.607 0.435
RESID 81 (E): H 8.201 8.201 8.362 -0.161
RESID 82 (F): N 127.080 127.080 125.891 1.189
RESID 82 (F): HA 4.496 4.496 4.647 -0.151
RESID 82 (F): C 175.349 175.349 175.313 0.036
RESID 82 (F): CA 56.716 56.716 56.070 0.646
RESID 82 (F): CB 41.994 41.994 40.894 1.100
RESID 82 (F): H 9.162 9.162 9.199 -0.037
RESID 83 (S): N 125.136 125.136 121.503 3.633
RESID 83 (S): HA 3.803 3.803 4.198 -0.395
RESID 83 (S): C 175.543 175.543 174.604 0.939
RESID 83 (S): CA 58.371 58.371 58.948 -0.577
RESID 83 (S): CB 62.519 62.519 62.885 -0.366
RESID 83 (S): H 9.193 9.193 9.234 -0.041
RESID 84 (G): N 103.581 103.581 104.550 -0.969
RESID 84 (G): C 177.188 177.188 173.256 3.932
RESID 84 (G): CA 45.052 45.052 45.018 0.034
RESID 84 (G): H 8.446 8.446 8.298 0.148
RESID 85 (N): N 119.051 119.051 117.446 1.605
RESID 85 (N): HA 5.334 5.334 5.218 0.116
RESID 85 (N): C 178.020 178.020 172.406 5.614
RESID 85 (N): CA 50.471 50.471 50.634 -0.163
RESID 85 (N): CB 41.117 41.117 39.922 1.195
RESID 85 (N): H 7.762 7.762 7.795 -0.033
RESID 86 (P): HA 4.667 4.667 5.323 -0.656
RESID 86 (P): C 173.474 173.474 176.395 -2.921
RESID 86 (P): CA 62.710 62.710 62.397 0.313
RESID 86 (P): CB 31.870 31.870 32.054 -0.184
RESID 87 (I): N 117.270 117.270 117.778 -0.508
RESID 87 (I): HA 5.146 5.146 5.452 -0.306
RESID 87 (I): C 174.495 174.495 174.566 -0.071
RESID 87 (I): CA 59.491 59.491 58.608 0.883
RESID 87 (I): CB 41.671 41.671 42.886 -1.215
RESID 87 (I): H 8.469 8.469 8.185 0.284
RESID 88 (K): N 122.271 122.271 121.231 1.040
RESID 88 (K): HA 5.192 5.192 4.725 0.467
RESID 88 (K): C 174.393 174.393 175.332 -0.939
RESID 88 (K): CA 54.138 54.138 54.325 -0.187
RESID 88 (K): CB 35.049 35.049 34.572 0.477
RESID 88 (K): H 8.353 8.353 8.203 0.150
RESID 89 (V): N 125.661 125.661 125.795 -0.134
RESID 89 (V): HA 4.963 4.963 4.692 0.271
RESID 89 (V): C 177.160 177.160 176.093 1.067
RESID 89 (V): CA 61.361 61.361 62.276 -0.915
RESID 89 (V): CB 34.770 34.770 32.418 2.352
RESID 89 (V): H 9.414 9.414 8.511 0.903
RESID 90 (S): N 119.538 119.538 120.466 -0.928
RESID 90 (S): HA 4.710 4.710 4.679 0.031
RESID 90 (S): C 176.533 176.533 173.587 2.946
RESID 90 (S): CA 56.936 56.936 56.821 0.115
RESID 90 (S): CB 66.470 66.470 65.973 0.497
RESID 90 (S): H 8.945 8.945 8.150 0.795
RESID 91 (F): N 120.115 120.115 123.114 -2.999
RESID 91 (F): HA 4.673 4.673 4.656 0.017
RESID 91 (F): C 173.349 173.349 175.162 -1.813
RESID 91 (F): CA 61.155 61.155 55.227 5.928
RESID 91 (F): CB 39.503 39.503 37.558 1.945
RESID 91 (F): H 8.919 8.919 8.841 0.078
RESID 92 (A): N 124.386 124.386 123.481 0.905
RESID 92 (A): HA 4.356 4.356 3.886 0.470
RESID 92 (A): C 172.984 172.984 176.084 -3.100
RESID 92 (A): CA 52.098 52.098 52.547 -0.449
RESID 92 (A): CB 19.406 19.406 18.220 1.186
RESID 92 (A): H 8.563 8.563 7.781 0.782
RESID 93 (T): N 116.073 116.073 114.452 1.621
RESID 93 (T): HA 4.208 4.208 3.886 0.322
RESID 93 (T): C 176.032 176.032 174.425 1.607
RESID 93 (T): CA 62.255 62.255 63.854 -1.599
RESID 93 (T): CB 69.708 69.708 69.011 0.697
RESID 93 (T): H 8.312 8.312 8.259 0.053
RESID 94 (R): N 124.359 124.359 120.410 3.949
RESID 94 (R): HA 4.337 4.337 4.380 -0.043
RESID 94 (R): C 174.426 174.426 175.757 -1.331
RESID 94 (R): CA 56.055 56.055 56.884 -0.829
RESID 94 (R): CB 30.911 30.911 31.042 -0.131
RESID 94 (R): H 8.493 8.493 8.623 -0.130
RESID 95 (R): N 122.515 122.515 119.125 3.390
RESID 95 (R): HA 4.228 4.228 4.200 0.028
RESID 95 (R): C 174.306 174.306 174.775 -0.469
RESID 95 (R): CA 56.142 56.142 56.061 0.081
RESID 95 (R): CB 30.966 30.966 27.086 3.880
RESID 95 (R): H 8.343 8.343 8.429 -0.086
RESID 96 (A): N 125.127 125.127 123.217 1.910
RESID 96 (A): HA 4.209 4.209 4.165 0.044
RESID 96 (A): C 173.226 173.226 177.347 -4.121
RESID 96 (A): CA 52.770 52.770 52.702 0.068
RESID 96 (A): CB 19.193 19.193 18.657 0.536
RESID 96 (A): H 8.402 8.402 8.358 0.044
RESID 97 (D): N 118.483 118.483 122.735 -4.252
RESID 97 (D): HA 4.498 4.498 4.679 -0.181
RESID 97 (D): C 174.302 174.302 174.862 -0.560
RESID 97 (D): CA 54.091 54.091 54.066 0.025
RESID 97 (D): CB 40.907 40.907 42.656 -1.749
RESID 97 (D): H 8.206 8.206 8.482 -0.276
RESID 98 (F): N 120.321 120.321 121.161 -0.840
RESID 98 (F): HA 4.490 4.490 4.793 -0.303
RESID 98 (F): C 174.878 174.878 174.706 0.172
RESID 98 (F): CA 58.160 58.160 57.043 1.117
RESID 98 (F): CB 39.303 39.303 40.360 -1.057
RESID 98 (F): H 7.990 7.990 8.372 -0.382
RESID 99 (N): N 120.016 120.016 121.542 -1.526
RESID 99 (N): HA 4.609 4.609 4.582 0.027
RESID 99 (N): C 175.348 175.348 175.118 0.230
RESID 99 (N): CA 53.313 53.313 52.915 0.398
RESID 99 (N): CB 38.727 38.727 38.061 0.666
RESID 99 (N): H 8.336 8.336 8.372 -0.036
RESID 100 (R): N 121.374 121.374 120.101 1.273
RESID 100 (R): HA 4.273 4.273 3.992 0.281
RESID 100 (R): C 173.627 173.627 174.885 -1.258
RESID 100 (R): CA 56.492 56.492 56.725 -0.233
RESID 100 (R): CB 30.519 30.519 29.473 1.046
RESID 100 (R): H 8.181 8.181 7.997 0.184
RESID 101 (G): N 109.586 109.586 110.677 -1.091
RESID 101 (G): C 175.739 175.739 173.949 1.790
RESID 101 (G): CA 45.380 45.380 44.765 0.615
RESID 101 (G): H 8.413 8.413 8.100 0.313
RESID 102 (G): N 108.692 108.692 107.618 1.074
RESID 102 (G): C 176.286 176.286 174.755 1.531
RESID 102 (G): CA 45.338 45.338 45.123 0.215
RESID 102 (G): H 8.281 8.281 8.322 -0.041
RESID 103 (G): N 108.844 108.844 108.486 0.358
RESID 103 (G): C 175.798 175.798 172.857 2.941
RESID 103 (G): CA 45.346 45.346 44.988 0.358
RESID 103 (G): H 8.364 8.364 8.058 0.306
RESID 104 (N): N 118.527 118.527 116.115 2.412
RESID 104 (N): HA 4.718 4.718 4.769 -0.051
RESID 104 (N): C 174.547 174.547 175.628 -1.081
RESID 104 (N): CA 53.209 53.209 53.292 -0.083
RESID 104 (N): CB 38.879 38.879 39.582 -0.703
RESID 104 (N): H 8.438 8.438 8.689 -0.251
RESID 105 (G): N 109.166 109.166 111.127 -1.961
RESID 105 (G): C 176.074 176.074 174.694 1.380
RESID 105 (G): CA 45.602 45.602 45.326 0.276
RESID 105 (G): H 8.477 8.477 8.266 0.211
RESID 106 (R): N 120.341 120.341 122.193 -1.852
RESID 106 (R): HA 4.351 4.351 4.231 0.120
RESID 106 (R): C 173.491 173.491 177.431 -3.940
RESID 106 (R): CA 56.227 56.227 56.668 -0.441
RESID 106 (R): CB 30.629 30.629 31.045 -0.416
RESID 106 (R): H 8.244 8.244 8.241 0.003
RESID 107 (G): N 109.856 109.856 110.414 -0.558
RESID 107 (G): C 175.834 175.834 173.505 2.329
RESID 107 (G): CA 45.441 45.441 44.858 0.583
RESID 107 (G): H 8.522 8.522 8.799 -0.277
N HA C CA CB H
RESID 3 (D): -0.918 0.110 -2.775 -1.151 -0.261 -0.217
RESID 4 (N): 6.059 0.491 -1.509 -1.160 1.113 0.005
RESID 5 (S): 1.294 -0.048 1.349 -0.025 -0.212 0.146
RESID 6 (D): 4.308 0.168 0.244 -0.878 -0.746 0.335
RESID 7 (N): 2.899 0.188 2.090 -0.866 0.654 -0.509
RESID 8 (N): 0.313 0.078 -0.527 -1.308 -1.034 0.021
RESID 9 (T): 2.421 0.895 3.037 -0.950 1.799 0.741
RESID 10 (I): -0.348 0.124 2.712 0.908 -1.450 0.351
RESID 11 (F): 2.403 0.497 2.751 0.103 0.822 1.542
RESID 12 (V): -0.179 0.580 2.537 -1.536 2.227 -0.201
RESID 13 (Q): -4.945 0.080 -0.367 0.559 3.954 0.842
RESID 14 (G): -3.386 ----- 2.310 0.297 ----- -0.594
RESID 15 (L): -3.273 -0.272 -3.779 0.071 0.190 1.135
RESID 16 (G): -0.166 ----- 3.380 -0.994 ----- 0.488
RESID 17 (E): -5.365 0.358 -1.277 0.346 1.127 -0.442
RESID 18 (N): 0.776 0.340 2.058 -0.829 -0.555 0.620
RESID 19 (V): -4.317 0.335 2.734 -2.352 2.459 -1.051
RESID 20 (T): -3.984 0.124 0.899 -1.304 1.175 -0.429
RESID 21 (I): -1.121 -0.294 -4.176 0.824 -0.373 0.337
RESID 22 (E): -2.449 -0.078 -6.547 0.702 0.817 0.194
RESID 23 (S): -0.192 0.089 -4.307 -0.254 0.092 -0.014
RESID 24 (V): 2.137 -0.467 -5.208 0.598 -0.368 0.108
RESID 25 (A): 1.402 -0.273 -7.355 0.429 -0.544 0.135
RESID 26 (D): -2.242 -0.261 -5.181 0.707 -0.536 -0.041
RESID 27 (Y): 0.727 -0.429 -3.165 2.406 0.508 -0.432
RESID 28 (F): -7.684 -0.005 -1.788 6.375 1.309 -0.385
RESID 29 (K): 1.305 0.042 -2.898 2.351 -0.980 0.364
RESID 30 (Q): -1.764 -0.177 -2.886 -0.115 1.106 -0.788
RESID 31 (I): -2.206 0.062 0.608 -3.089 1.814 -0.523
RESID 32 (G): 2.174 ----- 8.297 0.624 ----- -0.025
RESID 33 (I): -2.746 -0.280 -2.123 1.064 -0.563 0.103
RESID 34 (I): 6.299 -0.873 -1.983 1.288 -1.119 0.148
RESID 35 (K): 0.599 0.029 -0.350 0.542 3.033 -0.108
RESID 36 (T): -0.306 0.072 1.808 -0.941 1.379 0.519
RESID 37 (N): 2.581 -0.311 -1.380 0.996 -1.395 -0.194
RESID 38 (K): 5.737 -0.208 -4.318 -0.470 0.175 0.264
RESID 39 (K): -1.173 0.050 -5.247 -0.525 0.266 0.099
RESID 40 (T): -2.336 -0.006 -1.788 -0.244 1.732 -0.113
RESID 41 (G): -0.043 ----- 3.053 0.259 ----- 0.206
RESID 42 (Q): 0.272 -0.230 3.682 1.091 -0.153 -0.094
RESID 43 (P): ----- 0.288 -3.698 -1.090 0.541 -----
RESID 44 (M): 3.682 -0.293 1.739 0.463 -5.129 0.305
RESID 45 (I): 4.479 0.054 2.006 -0.370 -0.509 -0.645
RESID 46 (N): 2.394 -0.184 3.142 -0.159 -0.822 -0.515
RESID 47 (L): 1.501 -0.468 -1.979 -0.628 -3.486 0.307
RESID 48 (Y): 0.879 -0.079 -0.866 0.920 -0.077 -1.145
RESID 49 (T): 1.957 0.150 3.263 1.416 0.141 0.688
RESID 50 (D): -0.312 -0.018 -3.268 -0.148 1.396 0.708
RESID 51 (R): 2.054 -0.305 -3.833 2.289 0.769 0.467
RESID 52 (E): -2.080 -0.045 -5.463 0.059 0.442 -0.040
RESID 53 (T): -3.275 -0.132 -1.432 -0.118 0.970 0.252
RESID 54 (G): 0.974 ----- 2.657 0.883 ----- 0.626
RESID 55 (K): 0.132 -0.366 -1.478 1.290 -0.781 0.018
RESID 56 (L): 4.736 -0.331 -3.483 2.010 -3.009 0.652
RESID 57 (K): -6.993 -0.050 -4.121 -0.533 1.254 -1.054
RESID 58 (G): 1.650 ----- 5.192 1.482 ----- 0.423
RESID 59 (E): -3.949 0.412 -0.005 -1.893 1.396 -0.387
RESID 60 (A): -2.182 0.292 -1.534 -0.111 1.008 0.160
RESID 61 (T): -7.138 0.594 2.254 -0.669 1.480 -0.493
RESID 62 (V): -7.770 0.229 1.374 -0.278 1.418 -0.649
RESID 63 (S): -3.408 0.786 4.436 0.568 0.917 -0.505
RESID 64 (F): -1.031 -0.058 -1.683 1.839 0.538 1.104
RESID 65 (D): -0.510 -0.121 -1.655 2.013 0.126 -0.202
RESID 66 (D): -2.801 0.330 0.844 -0.273 0.269 0.575
RESID 67 (P): ----- 0.109 ----- 0.540 -0.392 -----
RESID 68 (P): ----- 0.197 -7.558 0.209 0.018 -----
RESID 69 (S): -0.283 0.092 0.223 0.126 0.396 -0.196
RESID 70 (A): -1.307 -0.700 -6.854 -0.596 -0.565 -0.490
RESID 71 (K): -3.510 -0.150 -6.187 0.550 0.513 -0.496
RESID 72 (A): -1.609 -0.078 -9.153 -0.335 -0.286 -0.096
RESID 73 (A): -0.354 0.356 -8.440 0.656 0.924 0.545
RESID 74 (I): 2.256 -0.260 -5.076 0.829 1.186 -0.233
RESID 75 (D): -1.148 -0.171 -5.009 0.158 -0.748 -0.346
RESID 76 (W): -3.027 -0.378 -3.424 1.365 0.715 0.843
RESID 77 (F): -5.425 0.818 -2.953 -0.432 2.558 0.341
RESID 78 (D): -2.346 0.016 -3.820 3.432 1.450 -0.238
RESID 79 (G): 10.404 ----- 2.276 1.178 ----- 0.158
RESID 80 (K): 2.331 0.026 0.743 0.531 -1.574 0.351
RESID 81 (E): -2.979 -0.700 -2.268 0.670 0.435 -0.161
RESID 82 (F): 1.189 -0.151 0.036 0.646 1.100 -0.037
RESID 83 (S): 3.633 -0.395 0.939 -0.577 -0.366 -0.041
RESID 84 (G): -0.969 ----- 3.932 0.034 ----- 0.148
RESID 85 (N): 1.605 0.116 5.614 -0.163 1.195 -0.033
RESID 86 (P): ----- -0.656 -2.921 0.313 -0.184 -----
RESID 87 (I): -0.508 -0.306 -0.071 0.883 -1.215 0.284
RESID 88 (K): 1.040 0.467 -0.939 -0.187 0.477 0.150
RESID 89 (V): -0.134 0.271 1.067 -0.915 2.352 0.903
RESID 90 (S): -0.928 0.031 2.946 0.115 0.497 0.795
RESID 91 (F): -2.999 0.017 -1.813 5.928 1.945 0.078
RESID 92 (A): 0.905 0.470 -3.100 -0.449 1.186 0.782
RESID 93 (T): 1.621 0.322 1.607 -1.599 0.697 0.053
RESID 94 (R): 3.949 -0.043 -1.331 -0.829 -0.131 -0.130
RESID 95 (R): 3.390 0.028 -0.469 0.081 3.880 -0.086
RESID 96 (A): 1.910 0.044 -4.121 0.068 0.536 0.044
RESID 97 (D): -4.252 -0.181 -0.560 0.025 -1.749 -0.276
RESID 98 (F): -0.840 -0.303 0.172 1.117 -1.057 -0.382
RESID 99 (N): -1.526 0.027 0.230 0.398 0.666 -0.036
RESID 100 (R): 1.273 0.281 -1.258 -0.233 1.046 0.184
RESID 101 (G): -1.091 ----- 1.790 0.615 ----- 0.313
RESID 102 (G): 1.074 ----- 1.531 0.215 ----- -0.041
RESID 103 (G): 0.358 ----- 2.941 0.358 ----- 0.306
RESID 104 (N): 2.412 -0.051 -1.081 -0.083 -0.703 -0.251
RESID 105 (G): -1.961 ----- 1.380 0.276 ----- 0.211
RESID 106 (R): -1.852 0.120 -3.940 -0.441 -0.416 0.003
RESID 107 (G): -0.558 ----- 2.329 0.583 ----- -0.277
DATA CS_STAT_INFO N RMS: 3.080 ppm Count: 102 Average Difference: 0.217 +/- 3.087 ppm
DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 114 Average Difference: -0.039 +/- 0.326 ppm
DATA CS_STAT_INFO C RMS: 3.387 ppm Count: 105 Average Difference: 0.837 +/- 3.297 ppm
DATA CS_STAT_INFO CA RMS: 1.317 ppm Count: 106 Average Difference: -0.267 +/- 1.296 ppm
DATA CS_STAT_INFO CB RMS: 1.399 ppm Count: 93 Average Difference: -0.329 +/- 1.368 ppm
DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 102 Average Difference: -0.065 +/- 0.481 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 119.333 2.359
RESID 2 (Q): HA 4.266 4.266 4.556 -0.290
RESID 2 (Q): C 175.248 175.248 174.491 0.757
RESID 2 (Q): CA 55.996 55.996 54.749 1.247
RESID 2 (Q): CB 29.639 29.639 30.794 -1.155
RESID 2 (Q): H 8.621 8.621 7.954 0.667
RESID 3 (D): N 121.801 121.801 119.842 1.959
RESID 3 (D): HA 4.568 4.568 4.929 -0.361
RESID 3 (D): C 174.336 174.336 174.356 -0.020
RESID 3 (D): CA 54.062 54.062 54.378 -0.316
RESID 3 (D): CB 41.071 41.071 41.462 -0.391
RESID 3 (D): H 8.436 8.436 8.228 0.208
RESID 4 (N): N 120.292 120.292 123.151 -2.859
RESID 4 (N): HA 4.637 4.637 4.584 0.053
RESID 4 (N): C 174.415 174.415 174.794 -0.379
RESID 4 (N): CA 53.861 53.861 53.922 -0.061
RESID 4 (N): CB 38.534 38.534 39.243 -0.709
RESID 4 (N): H 8.528 8.528 9.390 -0.862
RESID 5 (S): N 117.091 117.091 114.001 3.090
RESID 5 (S): HA 4.163 4.163 4.697 -0.534
RESID 5 (S): C 176.370 176.370 173.530 2.840
RESID 5 (S): CA 60.846 60.846 58.700 2.146
RESID 5 (S): CB 63.136 63.136 63.411 -0.275
RESID 5 (S): H 8.470 8.470 8.366 0.104
RESID 6 (D): N 119.436 119.436 119.159 0.277
RESID 6 (D): HA 4.695 4.695 4.681 0.014
RESID 6 (D): C 175.048 175.048 174.140 0.908
RESID 6 (D): CA 53.094 53.094 53.489 -0.394
RESID 6 (D): CB 40.935 40.935 39.867 1.068
RESID 6 (D): H 8.218 8.218 8.073 0.145
RESID 7 (N): N 119.696 119.696 115.180 4.516
RESID 7 (N): HA 4.628 4.628 4.812 -0.184
RESID 7 (N): C 176.539 176.539 173.755 2.784
RESID 7 (N): CA 53.158 53.158 53.046 0.112
RESID 7 (N): CB 38.859 38.859 40.430 -1.571
RESID 7 (N): H 7.734 7.734 7.508 0.226
RESID 8 (N): N 119.436 119.436 116.049 3.387
RESID 8 (N): HA 4.868 4.868 4.895 -0.027
RESID 8 (N): C 175.327 175.327 175.339 -0.012
RESID 8 (N): CA 53.204 53.204 53.348 -0.144
RESID 8 (N): CB 38.495 38.495 39.023 -0.528
RESID 8 (N): H 8.350 8.350 8.554 -0.204
RESID 9 (T): N 118.650 118.650 116.369 2.281
RESID 9 (T): HA 5.557 5.557 4.597 0.960
RESID 9 (T): C 177.117 177.117 174.374 2.743
RESID 9 (T): CA 62.314 62.314 63.761 -1.448
RESID 9 (T): CB 71.225 71.225 68.408 2.817
RESID 9 (T): H 8.428 8.428 7.552 0.876
RESID 10 (I): N 118.556 118.556 122.613 -4.057
RESID 10 (I): HA 5.165 5.165 5.410 -0.245
RESID 10 (I): C 176.837 176.837 174.276 2.561
RESID 10 (I): CA 59.298 59.298 58.706 0.592
RESID 10 (I): CB 39.880 39.880 41.422 -1.542
RESID 10 (I): H 8.770 8.770 9.068 -0.298
RESID 11 (F): N 123.798 123.798 120.430 3.368
RESID 11 (F): HA 5.420 5.420 5.063 0.357
RESID 11 (F): C 177.066 177.066 173.602 3.464
RESID 11 (F): CA 55.362 55.362 55.543 -0.181
RESID 11 (F): CB 41.868 41.868 40.933 0.935
RESID 11 (F): H 9.548 9.548 8.876 0.672
RESID 12 (V): N 127.993 127.993 126.418 1.575
RESID 12 (V): HA 4.958 4.958 4.442 0.516
RESID 12 (V): C 176.965 176.965 175.020 1.945
RESID 12 (V): CA 59.835 59.835 61.051 -1.216
RESID 12 (V): CB 34.800 34.800 32.659 2.141
RESID 12 (V): H 8.940 8.940 8.678 0.262
RESID 13 (Q): N 122.289 122.289 126.450 -4.161
RESID 13 (Q): HA 4.779 4.779 4.571 0.208
RESID 13 (Q): C 175.631 175.631 175.536 0.095
RESID 13 (Q): CA 54.110 54.110 53.963 0.147
RESID 13 (Q): CB 34.132 34.132 30.599 3.533
RESID 13 (Q): H 8.747 8.747 7.822 0.925
RESID 14 (G): N 109.212 109.212 112.885 -3.673
RESID 14 (G): C 175.436 175.436 172.462 2.974
RESID 14 (G): CA 45.430 45.430 45.452 -0.022
RESID 14 (G): H 8.236 8.236 8.431 -0.195
RESID 15 (L): N 117.824 117.824 122.840 -5.016
RESID 15 (L): HA 3.706 3.706 4.556 -0.850
RESID 15 (L): C 174.111 174.111 175.791 -1.680
RESID 15 (L): CA 55.718 55.718 55.277 0.441
RESID 15 (L): CB 42.433 42.433 43.939 -1.506
RESID 15 (L): H 8.442 8.442 8.470 -0.028
RESID 16 (G): N 105.063 105.063 106.208 -1.145
RESID 16 (G): C 177.771 177.771 174.211 3.560
RESID 16 (G): CA 44.094 44.094 44.312 -0.218
RESID 16 (G): H 8.006 8.006 7.740 0.266
RESID 17 (E): N 113.781 113.781 117.473 -3.692
RESID 17 (E): HA 4.119 4.119 3.656 0.463
RESID 17 (E): C 173.937 173.937 175.820 -1.883
RESID 17 (E): CA 57.281 57.281 57.394 -0.113
RESID 17 (E): CB 30.436 30.436 28.883 1.553
RESID 17 (E): H 8.134 8.134 8.396 -0.262
RESID 18 (N): N 116.660 116.660 112.689 3.971
RESID 18 (N): HA 4.941 4.941 4.560 0.381
RESID 18 (N): C 175.900 175.900 173.605 2.295
RESID 18 (N): CA 52.478 52.478 52.644 -0.166
RESID 18 (N): CB 38.485 38.485 39.035 -0.550
RESID 18 (N): H 8.407 8.407 7.846 0.561
RESID 19 (V): N 118.323 118.323 121.510 -3.187
RESID 19 (V): HA 4.152 4.152 3.717 0.435
RESID 19 (V): C 177.655 177.655 175.048 2.607
RESID 19 (V): CA 61.877 61.877 62.831 -0.954
RESID 19 (V): CB 32.513 32.513 30.093 2.420
RESID 19 (V): H 6.855 6.855 7.483 -0.628
RESID 20 (T): N 111.636 111.636 121.333 -9.697
RESID 20 (T): HA 4.719 4.719 4.654 0.065
RESID 20 (T): C 175.266 175.266 175.387 -0.121
RESID 20 (T): CA 58.698 58.698 60.077 -1.379
RESID 20 (T): CB 72.948 72.948 72.202 0.746
RESID 20 (T): H 7.328 7.328 7.988 -0.660
RESID 21 (I): N 122.147 122.147 123.764 -1.617
RESID 21 (I): HA 3.518 3.518 3.758 -0.240
RESID 21 (I): C 173.198 173.198 177.763 -4.565
RESID 21 (I): CA 65.772 65.772 64.550 1.222
RESID 21 (I): CB 37.583 37.583 37.010 0.573
RESID 21 (I): H 9.074 9.074 8.812 0.262
RESID 22 (E): N 118.154 118.154 120.014 -1.860
RESID 22 (E): HA 3.986 3.986 4.095 -0.109
RESID 22 (E): C 171.799 171.799 178.338 -6.539
RESID 22 (E): CA 60.613 60.613 59.674 0.939
RESID 22 (E): CB 28.791 28.791 28.497 0.294
RESID 22 (E): H 8.814 8.814 8.707 0.107
RESID 23 (S): N 115.921 115.921 115.445 0.476
RESID 23 (S): HA 4.384 4.384 4.296 0.088
RESID 23 (S): C 172.447 172.447 176.570 -4.123
RESID 23 (S): CA 61.239 61.239 61.273 -0.034
RESID 23 (S): CB 62.838 62.838 62.711 0.127
RESID 23 (S): H 8.236 8.236 8.280 -0.044
RESID 24 (V): N 124.867 124.867 122.421 2.446
RESID 24 (V): HA 3.748 3.748 4.215 -0.467
RESID 24 (V): C 173.016 173.016 177.852 -4.836
RESID 24 (V): CA 67.254 67.254 66.641 0.613
RESID 24 (V): CB 31.533 31.533 31.818 -0.285
RESID 24 (V): H 7.973 7.973 8.427 -0.454
RESID 25 (A): N 123.198 123.198 120.829 2.369
RESID 25 (A): HA 3.899 3.899 3.977 -0.078
RESID 25 (A): C 171.061 171.061 178.436 -7.375
RESID 25 (A): CA 55.695 55.695 54.789 0.906
RESID 25 (A): CB 17.738 17.738 18.238 -0.500
RESID 25 (A): H 8.695 8.695 8.417 0.278
RESID 26 (D): N 115.503 115.503 117.924 -2.421
RESID 26 (D): HA 4.323 4.323 4.520 -0.197
RESID 26 (D): C 173.108 173.108 178.601 -5.493
RESID 26 (D): CA 57.323 57.323 57.178 0.145
RESID 26 (D): CB 41.052 41.052 41.521 -0.469
RESID 26 (D): H 8.312 8.312 8.157 0.155
RESID 27 (Y): N 119.224 119.224 119.680 -0.456
RESID 27 (Y): HA 4.200 4.200 4.366 -0.166
RESID 27 (Y): C 172.908 172.908 176.423 -3.515
RESID 27 (Y): CA 61.016 61.016 59.666 1.350
RESID 27 (Y): CB 39.932 39.932 38.598 1.334
RESID 27 (Y): H 7.533 7.533 7.763 -0.230
RESID 28 (F): N 112.595 112.595 118.478 -5.883
RESID 28 (F): HA 4.330 4.330 4.040 0.290
RESID 28 (F): C 173.082 173.082 175.176 -2.094
RESID 28 (F): CA 61.784 61.784 56.347 5.437
RESID 28 (F): CB 40.003 40.003 38.229 1.774
RESID 28 (F): H 7.974 7.974 7.662 0.312
RESID 29 (K): N 118.820 118.820 118.015 0.805
RESID 29 (K): HA 4.917 4.917 4.662 0.255
RESID 29 (K): C 173.682 173.682 176.784 -3.102
RESID 29 (K): CA 58.280 58.280 56.243 2.037
RESID 29 (K): CB 31.291 31.291 31.659 -0.368
RESID 29 (K): H 8.325 8.325 7.405 0.920
RESID 30 (Q): N 116.232 116.232 118.675 -2.443
RESID 30 (Q): HA 4.135 4.135 4.223 -0.088
RESID 30 (Q): C 173.790 173.790 176.948 -3.158
RESID 30 (Q): CA 57.546 57.546 57.422 0.124
RESID 30 (Q): CB 29.898 29.898 28.922 0.977
RESID 30 (Q): H 7.518 7.518 8.079 -0.561
RESID 31 (I): N 116.489 116.489 118.816 -2.327
RESID 31 (I): HA 4.239 4.239 4.194 0.045
RESID 31 (I): C 175.599 175.599 175.538 0.061
RESID 31 (I): CA 58.221 58.221 60.893 -2.672
RESID 31 (I): CB 40.334 40.334 39.174 1.160
RESID 31 (I): H 7.809 7.809 7.881 -0.072
RESID 32 (G): N 107.416 107.416 104.744 2.672
RESID 32 (G): C 180.182 180.182 171.927 8.255
RESID 32 (G): CA 44.994 44.994 44.731 0.263
RESID 32 (G): H 7.344 7.344 7.506 -0.162
RESID 33 (I): N 117.784 117.784 120.517 -2.733
RESID 33 (I): HA 4.089 4.089 4.214 -0.125
RESID 33 (I): C 173.301 173.301 175.122 -1.821
RESID 33 (I): CA 61.641 61.641 60.607 1.034
RESID 33 (I): CB 38.659 38.659 39.221 -0.562
RESID 33 (I): H 8.173 8.173 8.417 -0.244
RESID 34 (I): N 131.781 131.781 126.404 5.377
RESID 34 (I): HA 3.787 3.787 3.870 -0.083
RESID 34 (I): C 174.663 174.663 175.753 -1.090
RESID 34 (I): CA 61.370 61.370 59.536 1.834
RESID 34 (I): CB 37.995 37.995 38.461 -0.466
RESID 34 (I): H 8.687 8.687 8.207 0.480
RESID 35 (K): N 130.372 130.372 128.449 1.923
RESID 35 (K): HA 4.084 4.084 4.048 0.036
RESID 35 (K): C 175.376 175.376 176.920 -1.544
RESID 35 (K): CA 57.473 57.473 56.859 0.614
RESID 35 (K): CB 33.664 33.664 30.851 2.813
RESID 35 (K): H 8.680 8.680 8.192 0.488
RESID 36 (T): N 118.312 118.312 118.758 -0.446
RESID 36 (T): HA 4.415 4.415 4.267 0.148
RESID 36 (T): C 176.394 176.394 174.296 2.098
RESID 36 (T): CA 61.340 61.340 61.425 -0.085
RESID 36 (T): CB 70.809 70.809 70.455 0.354
RESID 36 (T): H 8.456 8.456 8.133 0.323
RESID 37 (N): N 124.092 124.092 121.343 2.749
RESID 37 (N): HA 4.530 4.530 4.827 -0.297
RESID 37 (N): C 174.235 174.235 175.967 -1.732
RESID 37 (N): CA 53.064 53.064 51.746 1.318
RESID 37 (N): CB 38.927 38.927 39.270 -0.343
RESID 37 (N): H 8.794 8.794 8.620 0.174
RESID 38 (K): N 127.969 127.969 121.295 6.674
RESID 38 (K): HA 4.004 4.004 4.158 -0.154
RESID 38 (K): C 172.702 172.702 176.898 -4.196
RESID 38 (K): CA 58.458 58.458 57.686 0.772
RESID 38 (K): CB 32.167 32.167 31.436 0.730
RESID 38 (K): H 8.962 8.962 8.725 0.237
RESID 39 (K): N 117.413 117.413 118.003 -0.590
RESID 39 (K): HA 4.258 4.258 4.287 -0.029
RESID 39 (K): C 172.261 172.261 177.122 -4.861
RESID 39 (K): CA 58.319 58.319 58.028 0.291
RESID 39 (K): CB 32.797 32.797 32.184 0.613
RESID 39 (K): H 8.314 8.314 7.995 0.319
RESID 40 (T): N 105.547 105.547 108.620 -3.073
RESID 40 (T): HA 4.465 4.465 4.438 0.027
RESID 40 (T): C 174.021 174.021 175.848 -1.827
RESID 40 (T): CA 61.260 61.260 60.976 0.284
RESID 40 (T): CB 70.997 70.997 68.793 2.204
RESID 40 (T): H 7.422 7.422 7.501 -0.079
RESID 41 (G): N 111.631 111.631 111.210 0.421
RESID 41 (G): C 176.727 176.727 173.897 2.830
RESID 41 (G): CA 45.730 45.730 45.559 0.171
RESID 41 (G): H 8.644 8.644 8.160 0.484
RESID 42 (Q): N 118.894 118.894 118.676 0.218
RESID 42 (Q): HA 4.669 4.669 4.852 -0.183
RESID 42 (Q): C 177.178 177.178 173.613 3.565
RESID 42 (Q): CA 53.581 53.581 52.352 1.229
RESID 42 (Q): CB 29.230 29.230 29.349 -0.119
RESID 42 (Q): H 7.662 7.662 8.758 -1.096
RESID 43 (P): HA 4.595 4.595 4.196 0.399
RESID 43 (P): C 172.629 172.629 176.180 -3.551
RESID 43 (P): CA 62.822 62.822 63.837 -1.015
RESID 43 (P): CB 32.696 32.696 32.061 0.635
RESID 44 (M): N 124.162 124.162 122.097 2.065
RESID 44 (M): HA 4.432 4.432 4.691 -0.259
RESID 44 (M): C 176.474 176.474 174.834 1.640
RESID 44 (M): CA 55.419 55.419 54.897 0.522
RESID 44 (M): CB 30.555 30.555 35.472 -4.917
RESID 44 (M): H 8.874 8.874 8.121 0.752
RESID 45 (I): N 126.237 126.237 121.693 4.544
RESID 45 (I): HA 4.802 4.802 4.540 0.262
RESID 45 (I): C 176.415 176.415 174.329 2.086
RESID 45 (I): CA 59.216 59.216 60.080 -0.863
RESID 45 (I): CB 42.226 42.226 42.365 -0.139
RESID 45 (I): H 7.730 7.730 8.490 -0.760
RESID 46 (N): N 124.735 124.735 124.721 0.014
RESID 46 (N): HA 4.941 4.941 5.021 -0.080
RESID 46 (N): C 176.836 176.836 173.497 3.339
RESID 46 (N): CA 51.561 51.561 52.380 -0.819
RESID 46 (N): CB 40.470 40.470 40.236 0.234
RESID 46 (N): H 8.384 8.384 8.867 -0.483
RESID 47 (L): N 122.487 122.487 124.900 -2.413
RESID 47 (L): HA 4.715 4.715 4.499 0.216
RESID 47 (L): C 174.190 174.190 176.064 -1.874
RESID 47 (L): CA 53.332 53.332 53.654 -0.322
RESID 47 (L): CB 42.277 42.277 43.644 -1.367
RESID 47 (L): H 8.594 8.594 8.276 0.318
RESID 48 (Y): N 121.842 121.842 120.235 1.607
RESID 48 (Y): HA 4.767 4.767 4.917 -0.150
RESID 48 (Y): C 173.649 173.649 175.653 -2.004
RESID 48 (Y): CA 57.894 57.894 56.675 1.219
RESID 48 (Y): CB 39.199 39.199 40.547 -1.348
RESID 48 (Y): H 7.666 7.666 8.333 -0.667
RESID 49 (T): N 116.554 116.554 113.217 3.337
RESID 49 (T): HA 4.806 4.806 4.439 0.367
RESID 49 (T): C 176.654 176.654 172.767 3.887
RESID 49 (T): CA 60.693 60.693 59.559 1.134
RESID 49 (T): CB 71.437 71.437 71.177 0.259
RESID 49 (T): H 8.965 8.965 8.398 0.567
RESID 50 (D): N 123.826 123.826 124.115 -0.289
RESID 50 (D): HA 4.624 4.624 4.782 -0.158
RESID 50 (D): C 173.380 173.380 176.750 -3.370
RESID 50 (D): CA 54.088 54.088 54.631 -0.543
RESID 50 (D): CB 42.867 42.867 41.340 1.526
RESID 50 (D): H 8.939 8.939 8.663 0.276
RESID 51 (R): N 127.794 127.794 125.425 2.369
RESID 51 (R): HA 4.045 4.045 4.186 -0.141
RESID 51 (R): C 173.101 173.101 176.473 -3.372
RESID 51 (R): CA 58.562 58.562 57.922 0.640
RESID 51 (R): CB 30.167 30.167 29.616 0.551
RESID 51 (R): H 8.958 8.958 8.719 0.239
RESID 52 (E): N 117.542 117.542 120.106 -2.564
RESID 52 (E): HA 4.278 4.278 4.389 -0.111
RESID 52 (E): C 172.201 172.201 177.950 -5.749
RESID 52 (E): CA 58.524 58.524 57.622 0.902
RESID 52 (E): CB 30.278 30.278 29.512 0.765
RESID 52 (E): H 8.561 8.561 8.204 0.357
RESID 53 (T): N 107.065 107.065 109.043 -1.978
RESID 53 (T): HA 4.436 4.436 4.152 0.284
RESID 53 (T): C 173.851 173.851 175.638 -1.787
RESID 53 (T): CA 61.944 61.944 62.668 -0.724
RESID 53 (T): CB 71.197 71.197 69.336 1.861
RESID 53 (T): H 8.087 8.087 7.919 0.168
RESID 54 (G): N 111.295 111.295 111.874 -0.579
RESID 54 (G): C 176.747 176.747 173.943 2.804
RESID 54 (G): CA 45.703 45.703 45.486 0.217
RESID 54 (G): H 8.423 8.423 7.922 0.501
RESID 55 (K): N 119.673 119.673 119.503 0.170
RESID 55 (K): HA 4.353 4.353 4.892 -0.539
RESID 55 (K): C 173.854 173.854 175.464 -1.610
RESID 55 (K): CA 55.842 55.842 55.446 0.397
RESID 55 (K): CB 33.821 33.821 34.978 -1.157
RESID 55 (K): H 7.767 7.767 7.771 -0.004
RESID 56 (L): N 122.426 122.426 117.919 4.507
RESID 56 (L): HA 4.356 4.356 4.527 -0.171
RESID 56 (L): C 172.534 172.534 175.775 -3.241
RESID 56 (L): CA 56.255 56.255 54.224 2.031
RESID 56 (L): CB 41.654 41.654 45.294 -3.639
RESID 56 (L): H 8.768 8.768 8.203 0.565
RESID 57 (K): N 118.264 118.264 119.947 -1.683
RESID 57 (K): HA 4.288 4.288 4.292 -0.004
RESID 57 (K): C 173.648 173.648 177.550 -3.902
RESID 57 (K): CA 56.264 56.264 57.359 -1.095
RESID 57 (K): CB 34.062 34.062 34.043 0.019
RESID 57 (K): H 8.012 8.012 8.800 -0.788
RESID 58 (G): N 108.514 108.514 106.736 1.778
RESID 58 (G): C 177.876 177.876 172.379 5.497
RESID 58 (G): CA 46.364 46.364 44.901 1.463
RESID 58 (G): H 8.334 8.334 8.096 0.238
RESID 59 (E): N 116.119 116.119 116.321 -0.202
RESID 59 (E): HA 5.521 5.521 4.875 0.646
RESID 59 (E): C 173.860 173.860 173.530 0.330
RESID 59 (E): CA 53.025 53.025 54.898 -1.873
RESID 59 (E): CB 34.304 34.304 33.545 0.759
RESID 59 (E): H 7.202 7.202 7.676 -0.474
RESID 60 (A): N 123.607 123.607 121.421 2.186
RESID 60 (A): HA 5.607 5.607 4.707 0.900
RESID 60 (A): C 173.923 173.923 175.376 -1.453
RESID 60 (A): CA 50.943 50.943 51.836 -0.892
RESID 60 (A): CB 24.059 24.059 22.711 1.348
RESID 60 (A): H 8.930 8.930 9.063 -0.133
RESID 61 (T): N 108.384 108.384 114.604 -6.220
RESID 61 (T): HA 5.743 5.743 5.012 0.731
RESID 61 (T): C 176.172 176.172 174.009 2.163
RESID 61 (T): CA 59.625 59.625 61.073 -1.448
RESID 61 (T): CB 71.224 71.224 69.888 1.335
RESID 61 (T): H 8.452 8.452 8.766 -0.314
RESID 62 (V): N 120.200 120.200 126.030 -5.830
RESID 62 (V): HA 4.244 4.244 4.249 -0.005
RESID 62 (V): C 175.994 175.994 175.017 0.977
RESID 62 (V): CA 61.426 61.426 61.295 0.131
RESID 62 (V): CB 34.685 34.685 34.088 0.597
RESID 62 (V): H 8.071 8.071 8.664 -0.593
RESID 63 (S): N 121.689 121.689 122.097 -0.408
RESID 63 (S): HA 5.261 5.261 4.806 0.455
RESID 63 (S): C 177.943 177.943 173.727 4.216
RESID 63 (S): CA 57.662 57.662 57.805 -0.143
RESID 63 (S): CB 64.427 64.427 64.398 0.029
RESID 63 (S): H 7.695 7.695 8.110 -0.415
RESID 64 (F): N 122.640 122.640 123.403 -0.763
RESID 64 (F): HA 4.854 4.854 4.719 0.135
RESID 64 (F): C 174.605 174.605 175.967 -1.362
RESID 64 (F): CA 58.204 58.204 57.643 0.561
RESID 64 (F): CB 41.976 41.976 42.528 -0.552
RESID 64 (F): H 9.025 9.025 8.784 0.241
RESID 65 (D): N 119.943 119.943 122.468 -2.525
RESID 65 (D): HA 4.435 4.435 4.469 -0.034
RESID 65 (D): C 174.396 174.396 175.717 -1.321
RESID 65 (D): CA 57.442 57.442 56.269 1.173
RESID 65 (D): CB 42.034 42.034 41.805 0.229
RESID 65 (D): H 8.512 8.512 8.741 -0.229
RESID 66 (D): N 116.125 116.125 118.765 -2.640
RESID 66 (D): HA 5.399 5.399 5.147 0.252
RESID 66 (D): C 175.936 175.936 174.628 1.308
RESID 66 (D): CA 50.793 50.793 51.659 -0.866
RESID 66 (D): CB 42.919 42.919 42.475 0.444
RESID 66 (D): H 8.323 8.323 7.810 0.513
RESID 67 (P): HA 4.450 4.450 4.476 -0.026
RESID 67 (P): CA 66.924 66.924 66.678 0.246
RESID 67 (P): CB 29.830 29.830 30.450 -0.619
RESID 68 (P): HA 4.419 4.419 4.342 0.077
RESID 68 (P): C 171.345 171.345 179.170 -7.825
RESID 68 (P): CA 66.235 66.235 66.190 0.045
RESID 68 (P): CB 30.997 30.997 31.167 -0.170
RESID 69 (S): N 114.544 114.544 113.889 0.655
RESID 69 (S): HA 4.036 4.036 4.079 -0.043
RESID 69 (S): C 176.535 176.535 176.095 0.440
RESID 69 (S): CA 61.837 61.837 61.234 0.603
RESID 69 (S): CB 62.773 62.773 62.879 -0.106
RESID 69 (S): H 8.004 8.004 8.007 -0.003
RESID 70 (A): N 122.649 122.649 123.766 -1.117
RESID 70 (A): HA 3.593 3.593 3.334 0.259
RESID 70 (A): C 172.686 172.686 178.989 -6.303
RESID 70 (A): CA 55.036 55.036 54.938 0.098
RESID 70 (A): CB 17.864 17.864 18.214 -0.350
RESID 70 (A): H 7.383 7.383 7.581 -0.198
RESID 71 (K): N 116.308 116.308 119.616 -3.308
RESID 71 (K): HA 3.775 3.775 3.509 0.266
RESID 71 (K): C 172.333 172.333 178.393 -6.060
RESID 71 (K): CA 59.002 59.002 57.765 1.237
RESID 71 (K): CB 32.442 32.442 31.675 0.767
RESID 71 (K): H 7.159 7.159 7.460 -0.301
RESID 72 (A): N 119.806 119.806 120.781 -0.975
RESID 72 (A): HA 4.166 4.166 4.020 0.146
RESID 72 (A): C 170.530 170.530 179.771 -9.241
RESID 72 (A): CA 54.715 54.715 54.895 -0.180
RESID 72 (A): CB 17.820 17.820 17.897 -0.077
RESID 72 (A): H 7.924 7.924 7.800 0.124
RESID 73 (A): N 120.524 120.524 120.825 -0.301
RESID 73 (A): HA 4.279 4.279 4.037 0.242
RESID 73 (A): C 171.039 171.039 179.490 -8.451
RESID 73 (A): CA 55.379 55.379 54.964 0.415
RESID 73 (A): CB 19.131 19.131 18.668 0.463
RESID 73 (A): H 8.104 8.104 7.448 0.656
RESID 74 (I): N 119.875 119.875 118.157 1.718
RESID 74 (I): HA 3.414 3.414 3.963 -0.549
RESID 74 (I): C 172.435 172.435 177.666 -5.231
RESID 74 (I): CA 65.844 65.844 64.960 0.884
RESID 74 (I): CB 38.743 38.743 37.875 0.868
RESID 74 (I): H 7.574 7.574 7.750 -0.176
RESID 75 (D): N 117.867 117.867 117.972 -0.105
RESID 75 (D): HA 4.311 4.311 4.460 -0.149
RESID 75 (D): C 172.054 172.054 176.624 -4.570
RESID 75 (D): CA 57.161 57.161 56.512 0.649
RESID 75 (D): CB 40.531 40.531 41.118 -0.587
RESID 75 (D): H 7.937 7.937 8.200 -0.263
RESID 76 (W): N 117.313 117.313 120.221 -2.908
RESID 76 (W): HA 4.356 4.356 4.410 -0.054
RESID 76 (W): C 173.272 173.272 176.961 -3.689
RESID 76 (W): CA 59.462 59.462 58.715 0.747
RESID 76 (W): CB 30.777 30.777 30.066 0.711
RESID 76 (W): H 8.475 8.475 7.565 0.910
RESID 77 (F): N 112.019 112.019 117.973 -5.954
RESID 77 (F): HA 4.648 4.648 4.425 0.223
RESID 77 (F): C 173.747 173.747 176.121 -2.374
RESID 77 (F): CA 59.921 59.921 61.057 -1.136
RESID 77 (F): CB 40.730 40.730 38.694 2.036
RESID 77 (F): H 8.488 8.488 7.814 0.674
RESID 78 (D): N 118.408 118.408 119.832 -1.424
RESID 78 (D): HA 4.464 4.464 4.443 0.021
RESID 78 (D): C 172.542 172.542 176.775 -4.233
RESID 78 (D): CA 58.690 58.690 55.197 3.493
RESID 78 (D): CB 41.886 41.886 40.111 1.775
RESID 78 (D): H 7.978 7.978 8.619 -0.641
RESID 79 (G): N 115.548 115.548 104.147 11.401
RESID 79 (G): C 175.680 175.680 174.226 1.454
RESID 79 (G): CA 46.072 46.072 44.764 1.308
RESID 79 (G): H 8.615 8.615 7.983 0.632
RESID 80 (K): N 120.271 120.271 119.301 0.970
RESID 80 (K): HA 4.462 4.462 4.441 0.021
RESID 80 (K): C 175.853 175.853 175.352 0.501
RESID 80 (K): CA 55.150 55.150 55.096 0.054
RESID 80 (K): CB 32.426 32.426 33.452 -1.026
RESID 80 (K): H 8.013 8.013 7.860 0.153
RESID 81 (E): N 115.765 115.765 118.519 -2.754
RESID 81 (E): HA 4.698 4.698 5.263 -0.565
RESID 81 (E): C 173.263 173.263 175.443 -2.180
RESID 81 (E): CA 55.924 55.924 54.857 1.067
RESID 81 (E): CB 32.042 32.042 31.755 0.287
RESID 81 (E): H 8.201 8.201 8.271 -0.070
RESID 82 (F): N 127.080 127.080 125.507 1.573
RESID 82 (F): HA 4.496 4.496 4.390 0.106
RESID 82 (F): C 175.349 175.349 174.702 0.647
RESID 82 (F): CA 56.716 56.716 55.941 0.775
RESID 82 (F): CB 41.994 41.994 39.928 2.066
RESID 82 (F): H 9.162 9.162 8.984 0.178
RESID 83 (S): N 125.136 125.136 119.733 5.403
RESID 83 (S): HA 3.803 3.803 4.156 -0.353
RESID 83 (S): C 175.543 175.543 174.723 0.820
RESID 83 (S): CA 58.371 58.371 58.946 -0.575
RESID 83 (S): CB 62.519 62.519 61.595 0.924
RESID 83 (S): H 9.193 9.193 8.720 0.473
RESID 84 (G): N 103.581 103.581 104.339 -0.758
RESID 84 (G): C 177.188 177.188 172.962 4.226
RESID 84 (G): CA 45.052 45.052 44.974 0.078
RESID 84 (G): H 8.446 8.446 8.246 0.200
RESID 85 (N): N 119.051 119.051 117.169 1.882
RESID 85 (N): HA 5.334 5.334 5.229 0.105
RESID 85 (N): C 178.020 178.020 172.745 5.275
RESID 85 (N): CA 50.471 50.471 50.589 -0.118
RESID 85 (N): CB 41.117 41.117 40.360 0.757
RESID 85 (N): H 7.762 7.762 8.070 -0.308
RESID 86 (P): HA 4.667 4.667 5.286 -0.619
RESID 86 (P): C 173.474 173.474 176.115 -2.641
RESID 86 (P): CA 62.710 62.710 62.562 0.148
RESID 86 (P): CB 31.870 31.870 32.372 -0.502
RESID 87 (I): N 117.270 117.270 116.299 0.971
RESID 87 (I): HA 5.146 5.146 5.360 -0.214
RESID 87 (I): C 174.495 174.495 174.332 0.163
RESID 87 (I): CA 59.491 59.491 58.564 0.927
RESID 87 (I): CB 41.671 41.671 42.722 -1.051
RESID 87 (I): H 8.469 8.469 8.191 0.278
RESID 88 (K): N 122.271 122.271 122.448 -0.177
RESID 88 (K): HA 5.192 5.192 4.681 0.511
RESID 88 (K): C 174.393 174.393 175.040 -0.647
RESID 88 (K): CA 54.138 54.138 53.895 0.243
RESID 88 (K): CB 35.049 35.049 32.856 2.193
RESID 88 (K): H 8.353 8.353 8.248 0.105
RESID 89 (V): N 125.661 125.661 126.758 -1.097
RESID 89 (V): HA 4.963 4.963 4.583 0.380
RESID 89 (V): C 177.160 177.160 175.604 1.556
RESID 89 (V): CA 61.361 61.361 61.910 -0.549
RESID 89 (V): CB 34.770 34.770 32.384 2.386
RESID 89 (V): H 9.414 9.414 8.742 0.672
RESID 90 (S): N 119.538 119.538 121.939 -2.401
RESID 90 (S): HA 4.710 4.710 4.759 -0.049
RESID 90 (S): C 176.533 176.533 173.318 3.215
RESID 90 (S): CA 56.936 56.936 56.903 0.033
RESID 90 (S): CB 66.470 66.470 66.282 0.188
RESID 90 (S): H 8.945 8.945 8.465 0.480
RESID 91 (F): N 120.115 120.115 121.981 -1.866
RESID 91 (F): HA 4.673 4.673 4.434 0.239
RESID 91 (F): C 173.349 173.349 176.175 -2.826
RESID 91 (F): CA 61.155 61.155 58.062 3.093
RESID 91 (F): CB 39.503 39.503 38.844 0.659
RESID 91 (F): H 8.919 8.919 8.657 0.262
RESID 92 (A): N 124.386 124.386 132.718 -8.332
RESID 92 (A): HA 4.356 4.356 4.527 -0.171
RESID 92 (A): C 172.984 172.984 176.543 -3.559
RESID 92 (A): CA 52.098 52.098 51.295 0.803
RESID 92 (A): CB 19.406 19.406 18.322 1.085
RESID 92 (A): H 8.563 8.563 8.636 -0.073
RESID 93 (T): N 116.073 116.073 116.505 -0.432
RESID 93 (T): HA 4.208 4.208 4.304 -0.096
RESID 93 (T): C 176.032 176.032 174.503 1.529
RESID 93 (T): CA 62.255 62.255 62.593 -0.338
RESID 93 (T): CB 69.708 69.708 69.593 0.115
RESID 93 (T): H 8.312 8.312 7.754 0.558
RESID 94 (R): N 124.359 124.359 124.050 0.309
RESID 94 (R): HA 4.337 4.337 4.052 0.285
RESID 94 (R): C 174.426 174.426 174.684 -0.258
RESID 94 (R): CA 56.055 56.055 57.254 -1.199
RESID 94 (R): CB 30.911 30.911 30.427 0.484
RESID 94 (R): H 8.493 8.493 8.557 -0.064
RESID 95 (R): N 122.515 122.515 124.773 -2.258
RESID 95 (R): HA 4.228 4.228 4.630 -0.402
RESID 95 (R): C 174.306 174.306 174.734 -0.428
RESID 95 (R): CA 56.142 56.142 54.997 1.145
RESID 95 (R): CB 30.966 30.966 30.509 0.457
RESID 95 (R): H 8.343 8.343 8.516 -0.173
RESID 96 (A): N 125.127 125.127 127.374 -2.247
RESID 96 (A): HA 4.209 4.209 4.038 0.171
RESID 96 (A): C 173.226 173.226 176.548 -3.322
RESID 96 (A): CA 52.770 52.770 52.240 0.530
RESID 96 (A): CB 19.193 19.193 19.033 0.160
RESID 96 (A): H 8.402 8.402 8.377 0.025
RESID 97 (D): N 118.483 118.483 119.504 -1.021
RESID 97 (D): HA 4.498 4.498 4.767 -0.269
RESID 97 (D): C 174.302 174.302 176.901 -2.599
RESID 97 (D): CA 54.091 54.091 53.780 0.311
RESID 97 (D): CB 40.907 40.907 41.443 -0.536
RESID 97 (D): H 8.206 8.206 8.284 -0.078
RESID 98 (F): N 120.321 120.321 118.436 1.885
RESID 98 (F): HA 4.490 4.490 4.087 0.403
RESID 98 (F): C 174.878 174.878 173.969 0.909
RESID 98 (F): CA 58.160 58.160 58.691 -0.531
RESID 98 (F): CB 39.303 39.303 39.528 -0.225
RESID 98 (F): H 7.990 7.990 8.399 -0.409
RESID 99 (N): N 120.016 120.016 119.668 0.348
RESID 99 (N): HA 4.609 4.609 4.847 -0.238
RESID 99 (N): C 175.348 175.348 174.301 1.047
RESID 99 (N): CA 53.313 53.313 52.738 0.575
RESID 99 (N): CB 38.727 38.727 40.003 -1.276
RESID 99 (N): H 8.336 8.336 8.333 0.003
RESID 100 (R): N 121.374 121.374 118.603 2.771
RESID 100 (R): HA 4.273 4.273 4.187 0.086
RESID 100 (R): C 173.627 173.627 175.000 -1.373
RESID 100 (R): CA 56.492 56.492 56.444 0.049
RESID 100 (R): CB 30.519 30.519 30.385 0.134
RESID 100 (R): H 8.181 8.181 8.553 -0.372
RESID 101 (G): N 109.586 109.586 108.801 0.785
RESID 101 (G): C 175.739 175.739 174.398 1.341
RESID 101 (G): CA 45.380 45.380 44.965 0.416
RESID 101 (G): H 8.413 8.413 9.212 -0.799
RESID 102 (G): N 108.692 108.692 108.552 0.140
RESID 102 (G): C 176.286 176.286 175.437 0.849
RESID 102 (G): CA 45.338 45.338 45.839 -0.501
RESID 102 (G): H 8.281 8.281 9.395 -1.114
RESID 103 (G): N 108.844 108.844 109.185 -0.341
RESID 103 (G): C 175.798 175.798 175.589 0.209
RESID 103 (G): CA 45.346 45.346 44.981 0.365
RESID 103 (G): H 8.364 8.364 8.314 0.050
RESID 104 (N): N 118.527 118.527 119.326 -0.799
RESID 104 (N): HA 4.718 4.718 4.344 0.374
RESID 104 (N): C 174.547 174.547 175.694 -1.147
RESID 104 (N): CA 53.209 53.209 54.645 -1.436
RESID 104 (N): CB 38.879 38.879 37.664 1.215
RESID 104 (N): H 8.438 8.438 8.245 0.193
RESID 105 (G): N 109.166 109.166 111.997 -2.831
RESID 105 (G): C 176.074 176.074 174.237 1.837
RESID 105 (G): CA 45.602 45.602 45.652 -0.050
RESID 105 (G): H 8.477 8.477 8.267 0.210
RESID 106 (R): N 120.341 120.341 122.704 -2.363
RESID 106 (R): HA 4.351 4.351 4.380 -0.029
RESID 106 (R): C 173.491 173.491 177.316 -3.825
RESID 106 (R): CA 56.227 56.227 55.428 0.799
RESID 106 (R): CB 30.629 30.629 31.991 -1.362
RESID 106 (R): H 8.244 8.244 8.233 0.011
RESID 107 (G): N 109.856 109.856 108.265 1.591
RESID 107 (G): C 175.834 175.834 174.850 0.984
RESID 107 (G): CA 45.441 45.441 44.951 0.490
RESID 107 (G): H 8.522 8.522 9.297 -0.775
N HA C CA CB H
RESID 3 (D): 1.959 -0.361 -0.020 -0.316 -0.391 0.208
RESID 4 (N): -2.859 0.053 -0.379 -0.061 -0.709 -0.862
RESID 5 (S): 3.090 -0.534 2.840 2.146 -0.275 0.104
RESID 6 (D): 0.277 0.014 0.908 -0.394 1.068 0.145
RESID 7 (N): 4.516 -0.184 2.784 0.112 -1.571 0.226
RESID 8 (N): 3.387 -0.027 -0.012 -0.144 -0.528 -0.204
RESID 9 (T): 2.281 0.960 2.743 -1.448 2.817 0.876
RESID 10 (I): -4.057 -0.245 2.561 0.592 -1.542 -0.298
RESID 11 (F): 3.368 0.357 3.464 -0.181 0.935 0.672
RESID 12 (V): 1.575 0.516 1.945 -1.216 2.141 0.262
RESID 13 (Q): -4.161 0.208 0.095 0.147 3.533 0.925
RESID 14 (G): -3.673 ----- 2.974 -0.022 ----- -0.195
RESID 15 (L): -5.016 -0.850 -1.680 0.441 -1.506 -0.028
RESID 16 (G): -1.145 ----- 3.560 -0.218 ----- 0.266
RESID 17 (E): -3.692 0.463 -1.883 -0.113 1.553 -0.262
RESID 18 (N): 3.971 0.381 2.295 -0.166 -0.550 0.561
RESID 19 (V): -3.187 0.435 2.607 -0.954 2.420 -0.628
RESID 20 (T): -9.697 0.065 -0.121 -1.379 0.746 -0.660
RESID 21 (I): -1.617 -0.240 -4.565 1.222 0.573 0.262
RESID 22 (E): -1.860 -0.109 -6.539 0.939 0.294 0.107
RESID 23 (S): 0.476 0.088 -4.123 -0.034 0.127 -0.044
RESID 24 (V): 2.446 -0.467 -4.836 0.613 -0.285 -0.454
RESID 25 (A): 2.369 -0.078 -7.375 0.906 -0.500 0.278
RESID 26 (D): -2.421 -0.197 -5.493 0.145 -0.469 0.155
RESID 27 (Y): -0.456 -0.166 -3.515 1.350 1.334 -0.230
RESID 28 (F): -5.883 0.290 -2.094 5.437 1.774 0.312
RESID 29 (K): 0.805 0.255 -3.102 2.037 -0.368 0.920
RESID 30 (Q): -2.443 -0.088 -3.158 0.124 0.977 -0.561
RESID 31 (I): -2.327 0.045 0.061 -2.672 1.160 -0.072
RESID 32 (G): 2.672 ----- 8.255 0.263 ----- -0.162
RESID 33 (I): -2.733 -0.125 -1.821 1.034 -0.562 -0.244
RESID 34 (I): 5.377 -0.083 -1.090 1.834 -0.466 0.480
RESID 35 (K): 1.923 0.036 -1.544 0.614 2.813 0.488
RESID 36 (T): -0.446 0.148 2.098 -0.085 0.354 0.323
RESID 37 (N): 2.749 -0.297 -1.732 1.318 -0.343 0.174
RESID 38 (K): 6.674 -0.154 -4.196 0.772 0.730 0.237
RESID 39 (K): -0.590 -0.029 -4.861 0.291 0.613 0.319
RESID 40 (T): -3.073 0.027 -1.827 0.284 2.204 -0.079
RESID 41 (G): 0.421 ----- 2.830 0.171 ----- 0.484
RESID 42 (Q): 0.218 -0.183 3.565 1.229 -0.119 -1.096
RESID 43 (P): ----- 0.399 -3.551 -1.015 0.635 -----
RESID 44 (M): 2.065 -0.259 1.640 0.522 -4.917 0.752
RESID 45 (I): 4.544 0.262 2.086 -0.863 -0.139 -0.760
RESID 46 (N): 0.014 -0.080 3.339 -0.819 0.234 -0.483
RESID 47 (L): -2.413 0.216 -1.874 -0.322 -1.367 0.318
RESID 48 (Y): 1.607 -0.150 -2.004 1.219 -1.348 -0.667
RESID 49 (T): 3.337 0.367 3.887 1.134 0.259 0.567
RESID 50 (D): -0.289 -0.158 -3.370 -0.543 1.526 0.276
RESID 51 (R): 2.369 -0.141 -3.372 0.640 0.551 0.239
RESID 52 (E): -2.564 -0.111 -5.749 0.902 0.765 0.357
RESID 53 (T): -1.978 0.284 -1.787 -0.724 1.861 0.168
RESID 54 (G): -0.579 ----- 2.804 0.217 ----- 0.501
RESID 55 (K): 0.170 -0.539 -1.610 0.397 -1.157 -0.004
RESID 56 (L): 4.507 -0.171 -3.241 2.031 -3.639 0.565
RESID 57 (K): -1.683 -0.004 -3.902 -1.095 0.019 -0.788
RESID 58 (G): 1.778 ----- 5.497 1.463 ----- 0.238
RESID 59 (E): -0.202 0.646 0.330 -1.873 0.759 -0.474
RESID 60 (A): 2.186 0.900 -1.453 -0.892 1.348 -0.133
RESID 61 (T): -6.220 0.731 2.163 -1.448 1.335 -0.314
RESID 62 (V): -5.830 -0.005 0.977 0.131 0.597 -0.593
RESID 63 (S): -0.408 0.455 4.216 -0.143 0.029 -0.415
RESID 64 (F): -0.763 0.135 -1.362 0.561 -0.552 0.241
RESID 65 (D): -2.525 -0.034 -1.321 1.173 0.229 -0.229
RESID 66 (D): -2.640 0.252 1.308 -0.866 0.444 0.513
RESID 67 (P): ----- -0.026 ----- 0.246 -0.619 -----
RESID 68 (P): ----- 0.077 -7.825 0.045 -0.170 -----
RESID 69 (S): 0.655 -0.043 0.440 0.603 -0.106 -0.003
RESID 70 (A): -1.117 0.259 -6.303 0.098 -0.350 -0.198
RESID 71 (K): -3.308 0.266 -6.060 1.237 0.767 -0.301
RESID 72 (A): -0.975 0.146 -9.241 -0.180 -0.077 0.124
RESID 73 (A): -0.301 0.242 -8.451 0.415 0.463 0.656
RESID 74 (I): 1.718 -0.549 -5.231 0.884 0.868 -0.176
RESID 75 (D): -0.105 -0.149 -4.570 0.649 -0.587 -0.263
RESID 76 (W): -2.908 -0.054 -3.689 0.747 0.711 0.910
RESID 77 (F): -5.954 0.223 -2.374 -1.136 2.036 0.674
RESID 78 (D): -1.424 0.021 -4.233 3.493 1.775 -0.641
RESID 79 (G): 11.401 ----- 1.454 1.308 ----- 0.632
RESID 80 (K): 0.970 0.021 0.501 0.054 -1.026 0.153
RESID 81 (E): -2.754 -0.565 -2.180 1.067 0.287 -0.070
RESID 82 (F): 1.573 0.106 0.647 0.775 2.066 0.178
RESID 83 (S): 5.403 -0.353 0.820 -0.575 0.924 0.473
RESID 84 (G): -0.758 ----- 4.226 0.078 ----- 0.200
RESID 85 (N): 1.882 0.105 5.275 -0.118 0.757 -0.308
RESID 86 (P): ----- -0.619 -2.641 0.148 -0.502 -----
RESID 87 (I): 0.971 -0.214 0.163 0.927 -1.051 0.278
RESID 88 (K): -0.177 0.511 -0.647 0.243 2.193 0.105
RESID 89 (V): -1.097 0.380 1.556 -0.549 2.386 0.672
RESID 90 (S): -2.401 -0.049 3.215 0.033 0.188 0.480
RESID 91 (F): -1.866 0.239 -2.826 3.093 0.659 0.262
RESID 92 (A): -8.332 -0.171 -3.559 0.803 1.085 -0.073
RESID 93 (T): -0.432 -0.096 1.529 -0.338 0.115 0.558
RESID 94 (R): 0.309 0.285 -0.258 -1.199 0.484 -0.064
RESID 95 (R): -2.258 -0.402 -0.428 1.145 0.457 -0.173
RESID 96 (A): -2.247 0.171 -3.322 0.530 0.160 0.025
RESID 97 (D): -1.021 -0.269 -2.599 0.311 -0.536 -0.078
RESID 98 (F): 1.885 0.403 0.909 -0.531 -0.225 -0.409
RESID 99 (N): 0.348 -0.238 1.047 0.575 -1.276 0.003
RESID 100 (R): 2.771 0.086 -1.373 0.049 0.134 -0.372
RESID 101 (G): 0.785 ----- 1.341 0.416 ----- -0.799
RESID 102 (G): 0.140 ----- 0.849 -0.501 ----- -1.114
RESID 103 (G): -0.341 ----- 0.209 0.365 ----- 0.050
RESID 104 (N): -0.799 0.374 -1.147 -1.436 1.215 0.193
RESID 105 (G): -2.831 ----- 1.837 -0.050 ----- 0.210
RESID 106 (R): -2.363 -0.029 -3.825 0.799 -1.362 0.011
RESID 107 (G): 1.591 ----- 0.984 0.490 ----- -0.775
DATA CS_STAT_INFO N RMS: 3.135 ppm Count: 102 Average Difference: 0.268 +/- 3.139 ppm
DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 114 Average Difference: -0.047 +/- 0.331 ppm
DATA CS_STAT_INFO C RMS: 3.369 ppm Count: 105 Average Difference: 0.779 +/- 3.293 ppm
DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 106 Average Difference: -0.289 +/- 1.087 ppm
DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 93 Average Difference: -0.281 +/- 1.286 ppm
DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 102 Average Difference: -0.042 +/- 0.456 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 118.620 3.072
RESID 2 (Q): HA 4.266 4.266 4.055 0.211
RESID 2 (Q): C 175.248 175.248 174.513 0.735
RESID 2 (Q): CA 55.996 55.996 56.656 -0.660
RESID 2 (Q): CB 29.639 29.639 28.678 0.961
RESID 2 (Q): H 8.621 8.621 8.474 0.147
RESID 3 (D): N 121.801 121.801 119.621 2.180
RESID 3 (D): HA 4.568 4.568 4.754 -0.186
RESID 3 (D): C 174.336 174.336 176.002 -1.666
RESID 3 (D): CA 54.062 54.062 54.592 -0.530
RESID 3 (D): CB 41.071 41.071 41.189 -0.118
RESID 3 (D): H 8.436 8.436 8.550 -0.114
RESID 4 (N): N 120.292 120.292 116.544 3.748
RESID 4 (N): HA 4.637 4.637 4.820 -0.183
RESID 4 (N): C 174.415 174.415 175.177 -0.762
RESID 4 (N): CA 53.861 53.861 53.256 0.605
RESID 4 (N): CB 38.534 38.534 39.531 -0.996
RESID 4 (N): H 8.528 8.528 8.300 0.228
RESID 5 (S): N 117.091 117.091 115.078 2.013
RESID 5 (S): HA 4.163 4.163 4.732 -0.569
RESID 5 (S): C 176.370 176.370 174.369 2.001
RESID 5 (S): CA 60.846 60.846 58.051 2.795
RESID 5 (S): CB 63.136 63.136 63.496 -0.360
RESID 5 (S): H 8.470 8.470 8.338 0.132
RESID 6 (D): N 119.436 119.436 121.100 -1.664
RESID 6 (D): HA 4.695 4.695 4.323 0.372
RESID 6 (D): C 175.048 175.048 174.997 0.051
RESID 6 (D): CA 53.094 53.094 55.689 -2.595
RESID 6 (D): CB 40.935 40.935 40.733 0.202
RESID 6 (D): H 8.218 8.218 8.180 0.038
RESID 7 (N): N 119.696 119.696 114.042 5.654
RESID 7 (N): HA 4.628 4.628 4.307 0.321
RESID 7 (N): C 176.539 176.539 174.910 1.629
RESID 7 (N): CA 53.158 53.158 53.002 0.156
RESID 7 (N): CB 38.859 38.859 38.044 0.815
RESID 7 (N): H 7.734 7.734 8.174 -0.440
RESID 8 (N): N 119.436 119.436 115.404 4.032
RESID 8 (N): HA 4.868 4.868 4.315 0.553
RESID 8 (N): C 175.327 175.327 175.863 -0.536
RESID 8 (N): CA 53.204 53.204 54.514 -1.310
RESID 8 (N): CB 38.495 38.495 38.491 0.004
RESID 8 (N): H 8.350 8.350 8.449 -0.099
RESID 9 (T): N 118.650 118.650 115.371 3.279
RESID 9 (T): HA 5.557 5.557 4.878 0.679
RESID 9 (T): C 177.117 177.117 174.304 2.813
RESID 9 (T): CA 62.314 62.314 62.959 -0.645
RESID 9 (T): CB 71.225 71.225 69.135 2.090
RESID 9 (T): H 8.428 8.428 7.395 1.033
RESID 10 (I): N 118.556 118.556 120.028 -1.472
RESID 10 (I): HA 5.165 5.165 5.181 -0.016
RESID 10 (I): C 176.837 176.837 174.121 2.716
RESID 10 (I): CA 59.298 59.298 58.495 0.803
RESID 10 (I): CB 39.880 39.880 42.050 -2.170
RESID 10 (I): H 8.770 8.770 8.880 -0.110
RESID 11 (F): N 123.798 123.798 120.379 3.419
RESID 11 (F): HA 5.420 5.420 4.827 0.593
RESID 11 (F): C 177.066 177.066 175.249 1.817
RESID 11 (F): CA 55.362 55.362 55.140 0.222
RESID 11 (F): CB 41.868 41.868 40.176 1.692
RESID 11 (F): H 9.548 9.548 8.444 1.104
RESID 12 (V): N 127.993 127.993 125.833 2.160
RESID 12 (V): HA 4.958 4.958 4.467 0.491
RESID 12 (V): C 176.965 176.965 174.847 2.118
RESID 12 (V): CA 59.835 59.835 61.713 -1.878
RESID 12 (V): CB 34.800 34.800 32.035 2.765
RESID 12 (V): H 8.940 8.940 9.087 -0.147
RESID 13 (Q): N 122.289 122.289 126.124 -3.835
RESID 13 (Q): HA 4.779 4.779 4.985 -0.206
RESID 13 (Q): C 175.631 175.631 175.700 -0.069
RESID 13 (Q): CA 54.110 54.110 53.789 0.320
RESID 13 (Q): CB 34.132 34.132 31.468 2.664
RESID 13 (Q): H 8.747 8.747 8.134 0.613
RESID 14 (G): N 109.212 109.212 112.362 -3.150
RESID 14 (G): C 175.436 175.436 172.241 3.195
RESID 14 (G): CA 45.430 45.430 45.495 -0.065
RESID 14 (G): H 8.236 8.236 8.497 -0.261
RESID 15 (L): N 117.824 117.824 118.290 -0.466
RESID 15 (L): HA 3.706 3.706 4.784 -1.078
RESID 15 (L): C 174.111 174.111 175.029 -0.918
RESID 15 (L): CA 55.718 55.718 54.902 0.816
RESID 15 (L): CB 42.433 42.433 42.796 -0.363
RESID 15 (L): H 8.442 8.442 7.968 0.474
RESID 16 (G): N 105.063 105.063 107.514 -2.451
RESID 16 (G): C 177.771 177.771 173.790 3.981
RESID 16 (G): CA 44.094 44.094 45.560 -1.466
RESID 16 (G): H 8.006 8.006 8.064 -0.058
RESID 17 (E): N 113.781 113.781 120.238 -6.457
RESID 17 (E): HA 4.119 4.119 4.376 -0.257
RESID 17 (E): C 173.937 173.937 175.445 -1.508
RESID 17 (E): CA 57.281 57.281 56.258 1.023
RESID 17 (E): CB 30.436 30.436 29.314 1.121
RESID 17 (E): H 8.134 8.134 8.398 -0.264
RESID 18 (N): N 116.660 116.660 117.009 -0.349
RESID 18 (N): HA 4.941 4.941 4.589 0.352
RESID 18 (N): C 175.900 175.900 174.674 1.226
RESID 18 (N): CA 52.478 52.478 52.854 -0.376
RESID 18 (N): CB 38.485 38.485 39.638 -1.153
RESID 18 (N): H 8.407 8.407 7.989 0.418
RESID 19 (V): N 118.323 118.323 123.000 -4.677
RESID 19 (V): HA 4.152 4.152 3.514 0.638
RESID 19 (V): C 177.655 177.655 174.602 3.053
RESID 19 (V): CA 61.877 61.877 63.606 -1.729
RESID 19 (V): CB 32.513 32.513 30.600 1.913
RESID 19 (V): H 6.855 6.855 7.691 -0.836
RESID 20 (T): N 111.636 111.636 118.140 -6.504
RESID 20 (T): HA 4.719 4.719 4.664 0.055
RESID 20 (T): C 175.266 175.266 175.127 0.139
RESID 20 (T): CA 58.698 58.698 59.366 -0.668
RESID 20 (T): CB 72.948 72.948 72.325 0.623
RESID 20 (T): H 7.328 7.328 7.620 -0.292
RESID 21 (I): N 122.147 122.147 123.428 -1.281
RESID 21 (I): HA 3.518 3.518 3.588 -0.070
RESID 21 (I): C 173.198 173.198 177.768 -4.570
RESID 21 (I): CA 65.772 65.772 65.832 -0.060
RESID 21 (I): CB 37.583 37.583 37.580 0.003
RESID 21 (I): H 9.074 9.074 8.905 0.169
RESID 22 (E): N 118.154 118.154 120.426 -2.272
RESID 22 (E): HA 3.986 3.986 4.049 -0.063
RESID 22 (E): C 171.799 171.799 178.957 -7.158
RESID 22 (E): CA 60.613 60.613 59.654 0.959
RESID 22 (E): CB 28.791 28.791 28.798 -0.007
RESID 22 (E): H 8.814 8.814 8.596 0.218
RESID 23 (S): N 115.921 115.921 117.149 -1.228
RESID 23 (S): HA 4.384 4.384 4.591 -0.207
RESID 23 (S): C 172.447 172.447 176.721 -4.274
RESID 23 (S): CA 61.239 61.239 61.236 0.003
RESID 23 (S): CB 62.838 62.838 62.631 0.207
RESID 23 (S): H 8.236 8.236 8.073 0.163
RESID 24 (V): N 124.867 124.867 123.081 1.786
RESID 24 (V): HA 3.748 3.748 4.355 -0.607
RESID 24 (V): C 173.016 173.016 177.894 -4.878
RESID 24 (V): CA 67.254 67.254 66.490 0.763
RESID 24 (V): CB 31.533 31.533 31.590 -0.056
RESID 24 (V): H 7.973 7.973 8.561 -0.588
RESID 25 (A): N 123.198 123.198 121.625 1.573
RESID 25 (A): HA 3.899 3.899 4.041 -0.142
RESID 25 (A): C 171.061 171.061 179.355 -8.294
RESID 25 (A): CA 55.695 55.695 55.280 0.415
RESID 25 (A): CB 17.738 17.738 18.076 -0.338
RESID 25 (A): H 8.695 8.695 8.621 0.074
RESID 26 (D): N 115.503 115.503 119.554 -4.051
RESID 26 (D): HA 4.323 4.323 4.478 -0.155
RESID 26 (D): C 173.108 173.108 177.544 -4.436
RESID 26 (D): CA 57.323 57.323 56.609 0.714
RESID 26 (D): CB 41.052 41.052 40.950 0.102
RESID 26 (D): H 8.312 8.312 8.256 0.056
RESID 27 (Y): N 119.224 119.224 114.888 4.336
RESID 27 (Y): HA 4.200 4.200 4.679 -0.479
RESID 27 (Y): C 172.908 172.908 175.221 -2.313
RESID 27 (Y): CA 61.016 61.016 58.267 2.749
RESID 27 (Y): CB 39.932 39.932 39.900 0.032
RESID 27 (Y): H 7.533 7.533 7.912 -0.379
RESID 28 (F): N 112.595 112.595 119.374 -6.779
RESID 28 (F): HA 4.330 4.330 4.172 0.158
RESID 28 (F): C 173.082 173.082 175.520 -2.438
RESID 28 (F): CA 61.784 61.784 57.659 4.125
RESID 28 (F): CB 40.003 40.003 40.750 -0.747
RESID 28 (F): H 7.974 7.974 8.445 -0.471
RESID 29 (K): N 118.820 118.820 118.934 -0.114
RESID 29 (K): HA 4.917 4.917 4.427 0.490
RESID 29 (K): C 173.682 173.682 176.996 -3.314
RESID 29 (K): CA 58.280 58.280 56.960 1.320
RESID 29 (K): CB 31.291 31.291 31.651 -0.360
RESID 29 (K): H 8.325 8.325 7.492 0.833
RESID 30 (Q): N 116.232 116.232 119.353 -3.121
RESID 30 (Q): HA 4.135 4.135 4.177 -0.042
RESID 30 (Q): C 173.790 173.790 177.835 -4.045
RESID 30 (Q): CA 57.546 57.546 58.086 -0.540
RESID 30 (Q): CB 29.898 29.898 28.680 1.218
RESID 30 (Q): H 7.518 7.518 7.894 -0.376
RESID 31 (I): N 116.489 116.489 118.333 -1.844
RESID 31 (I): HA 4.239 4.239 4.009 0.230
RESID 31 (I): C 175.599 175.599 175.872 -0.273
RESID 31 (I): CA 58.221 58.221 62.422 -4.201
RESID 31 (I): CB 40.334 40.334 38.422 1.911
RESID 31 (I): H 7.809 7.809 7.847 -0.038
RESID 32 (G): N 107.416 107.416 104.616 2.800
RESID 32 (G): C 180.182 180.182 172.311 7.871
RESID 32 (G): CA 44.994 44.994 44.596 0.398
RESID 32 (G): H 7.344 7.344 7.489 -0.145
RESID 33 (I): N 117.784 117.784 121.097 -3.313
RESID 33 (I): HA 4.089 4.089 4.436 -0.347
RESID 33 (I): C 173.301 173.301 175.624 -2.323
RESID 33 (I): CA 61.641 61.641 61.028 0.613
RESID 33 (I): CB 38.659 38.659 38.074 0.585
RESID 33 (I): H 8.173 8.173 8.267 -0.094
RESID 34 (I): N 131.781 131.781 129.015 2.766
RESID 34 (I): HA 3.787 3.787 3.878 -0.091
RESID 34 (I): C 174.663 174.663 176.402 -1.739
RESID 34 (I): CA 61.370 61.370 61.505 -0.135
RESID 34 (I): CB 37.995 37.995 38.086 -0.091
RESID 34 (I): H 8.687 8.687 8.606 0.081
RESID 35 (K): N 130.372 130.372 129.184 1.188
RESID 35 (K): HA 4.084 4.084 4.319 -0.235
RESID 35 (K): C 175.376 175.376 176.593 -1.217
RESID 35 (K): CA 57.473 57.473 56.779 0.694
RESID 35 (K): CB 33.664 33.664 30.847 2.817
RESID 35 (K): H 8.680 8.680 8.633 0.047
RESID 36 (T): N 118.312 118.312 119.965 -1.653
RESID 36 (T): HA 4.415 4.415 4.295 0.120
RESID 36 (T): C 176.394 176.394 173.934 2.460
RESID 36 (T): CA 61.340 61.340 62.564 -1.224
RESID 36 (T): CB 70.809 70.809 69.317 1.492
RESID 36 (T): H 8.456 8.456 8.063 0.393
RESID 37 (N): N 124.092 124.092 123.074 1.018
RESID 37 (N): HA 4.530 4.530 4.867 -0.337
RESID 37 (N): C 174.235 174.235 175.577 -1.342
RESID 37 (N): CA 53.064 53.064 51.776 1.288
RESID 37 (N): CB 38.927 38.927 39.758 -0.831
RESID 37 (N): H 8.794 8.794 8.681 0.113
RESID 38 (K): N 127.969 127.969 121.877 6.092
RESID 38 (K): HA 4.004 4.004 4.204 -0.200
RESID 38 (K): C 172.702 172.702 176.928 -4.226
RESID 38 (K): CA 58.458 58.458 58.654 -0.196
RESID 38 (K): CB 32.167 32.167 32.040 0.127
RESID 38 (K): H 8.962 8.962 8.613 0.349
RESID 39 (K): N 117.413 117.413 118.827 -1.414
RESID 39 (K): HA 4.258 4.258 4.229 0.029
RESID 39 (K): C 172.261 172.261 177.497 -5.236
RESID 39 (K): CA 58.319 58.319 58.668 -0.349
RESID 39 (K): CB 32.797 32.797 32.601 0.196
RESID 39 (K): H 8.314 8.314 8.164 0.150
RESID 40 (T): N 105.547 105.547 107.497 -1.950
RESID 40 (T): HA 4.465 4.465 4.476 -0.011
RESID 40 (T): C 174.021 174.021 175.760 -1.739
RESID 40 (T): CA 61.260 61.260 61.618 -0.358
RESID 40 (T): CB 70.997 70.997 69.409 1.588
RESID 40 (T): H 7.422 7.422 7.631 -0.209
RESID 41 (G): N 111.631 111.631 110.876 0.755
RESID 41 (G): C 176.727 176.727 173.715 3.012
RESID 41 (G): CA 45.730 45.730 45.397 0.333
RESID 41 (G): H 8.644 8.644 8.261 0.383
RESID 42 (Q): N 118.894 118.894 119.864 -0.970
RESID 42 (Q): HA 4.669 4.669 4.829 -0.160
RESID 42 (Q): C 177.178 177.178 173.615 3.563
RESID 42 (Q): CA 53.581 53.581 52.553 1.028
RESID 42 (Q): CB 29.230 29.230 30.366 -1.137
RESID 42 (Q): H 7.662 7.662 7.530 0.132
RESID 43 (P): HA 4.595 4.595 4.341 0.254
RESID 43 (P): C 172.629 172.629 175.706 -3.077
RESID 43 (P): CA 62.822 62.822 63.855 -1.032
RESID 43 (P): CB 32.696 32.696 32.103 0.593
RESID 44 (M): N 124.162 124.162 121.399 2.763
RESID 44 (M): HA 4.432 4.432 4.597 -0.165
RESID 44 (M): C 176.474 176.474 174.463 2.011
RESID 44 (M): CA 55.419 55.419 54.696 0.723
RESID 44 (M): CB 30.555 30.555 34.149 -3.594
RESID 44 (M): H 8.874 8.874 8.383 0.491
RESID 45 (I): N 126.237 126.237 123.416 2.821
RESID 45 (I): HA 4.802 4.802 4.645 0.157
RESID 45 (I): C 176.415 176.415 174.465 1.950
RESID 45 (I): CA 59.216 59.216 59.814 -0.598
RESID 45 (I): CB 42.226 42.226 42.255 -0.029
RESID 45 (I): H 7.730 7.730 8.350 -0.620
RESID 46 (N): N 124.735 124.735 123.302 1.433
RESID 46 (N): HA 4.941 4.941 4.902 0.039
RESID 46 (N): C 176.836 176.836 173.643 3.193
RESID 46 (N): CA 51.561 51.561 52.087 -0.526
RESID 46 (N): CB 40.470 40.470 40.737 -0.267
RESID 46 (N): H 8.384 8.384 8.829 -0.445
RESID 47 (L): N 122.487 122.487 120.969 1.518
RESID 47 (L): HA 4.715 4.715 4.617 0.098
RESID 47 (L): C 174.190 174.190 176.257 -2.067
RESID 47 (L): CA 53.332 53.332 53.682 -0.350
RESID 47 (L): CB 42.277 42.277 43.516 -1.239
RESID 47 (L): H 8.594 8.594 8.373 0.221
RESID 48 (Y): N 121.842 121.842 124.690 -2.848
RESID 48 (Y): HA 4.767 4.767 4.515 0.252
RESID 48 (Y): C 173.649 173.649 175.394 -1.745
RESID 48 (Y): CA 57.894 57.894 56.876 1.018
RESID 48 (Y): CB 39.199 39.199 36.466 2.733
RESID 48 (Y): H 7.666 7.666 8.675 -1.009
RESID 49 (T): N 116.554 116.554 114.359 2.195
RESID 49 (T): HA 4.806 4.806 4.653 0.153
RESID 49 (T): C 176.654 176.654 173.788 2.866
RESID 49 (T): CA 60.693 60.693 60.100 0.593
RESID 49 (T): CB 71.437 71.437 72.102 -0.665
RESID 49 (T): H 8.965 8.965 8.162 0.803
RESID 50 (D): N 123.826 123.826 124.215 -0.389
RESID 50 (D): HA 4.624 4.624 5.012 -0.388
RESID 50 (D): C 173.380 173.380 176.381 -3.001
RESID 50 (D): CA 54.088 54.088 53.859 0.229
RESID 50 (D): CB 42.867 42.867 42.510 0.357
RESID 50 (D): H 8.939 8.939 8.849 0.090
RESID 51 (R): N 127.794 127.794 124.172 3.622
RESID 51 (R): HA 4.045 4.045 4.142 -0.097
RESID 51 (R): C 173.101 173.101 177.080 -3.979
RESID 51 (R): CA 58.562 58.562 57.940 0.622
RESID 51 (R): CB 30.167 30.167 29.346 0.821
RESID 51 (R): H 8.958 8.958 8.597 0.361
RESID 52 (E): N 117.542 117.542 118.490 -0.948
RESID 52 (E): HA 4.278 4.278 4.227 0.051
RESID 52 (E): C 172.201 172.201 177.323 -5.122
RESID 52 (E): CA 58.524 58.524 58.706 -0.182
RESID 52 (E): CB 30.278 30.278 29.422 0.856
RESID 52 (E): H 8.561 8.561 8.184 0.377
RESID 53 (T): N 107.065 107.065 111.243 -4.178
RESID 53 (T): HA 4.436 4.436 4.630 -0.194
RESID 53 (T): C 173.851 173.851 174.611 -0.760
RESID 53 (T): CA 61.944 61.944 61.053 0.891
RESID 53 (T): CB 71.197 71.197 69.474 1.723
RESID 53 (T): H 8.087 8.087 7.629 0.458
RESID 54 (G): N 111.295 111.295 110.373 0.922
RESID 54 (G): C 176.747 176.747 174.315 2.432
RESID 54 (G): CA 45.703 45.703 46.048 -0.345
RESID 54 (G): H 8.423 8.423 7.936 0.487
RESID 55 (K): N 119.673 119.673 120.119 -0.446
RESID 55 (K): HA 4.353 4.353 4.634 -0.281
RESID 55 (K): C 173.854 173.854 175.407 -1.553
RESID 55 (K): CA 55.842 55.842 54.657 1.185
RESID 55 (K): CB 33.821 33.821 34.186 -0.365
RESID 55 (K): H 7.767 7.767 7.551 0.216
RESID 56 (L): N 122.426 122.426 124.196 -1.770
RESID 56 (L): HA 4.356 4.356 4.414 -0.058
RESID 56 (L): C 172.534 172.534 177.311 -4.777
RESID 56 (L): CA 56.255 56.255 54.851 1.404
RESID 56 (L): CB 41.654 41.654 42.831 -1.177
RESID 56 (L): H 8.768 8.768 8.746 0.022
RESID 57 (K): N 118.264 118.264 121.242 -2.978
RESID 57 (K): HA 4.288 4.288 4.394 -0.106
RESID 57 (K): C 173.648 173.648 177.258 -3.610
RESID 57 (K): CA 56.264 56.264 55.824 0.440
RESID 57 (K): CB 34.062 34.062 32.234 1.828
RESID 57 (K): H 8.012 8.012 8.518 -0.506
RESID 58 (G): N 108.514 108.514 108.931 -0.417
RESID 58 (G): C 177.876 177.876 173.192 4.684
RESID 58 (G): CA 46.364 46.364 45.723 0.641
RESID 58 (G): H 8.334 8.334 8.591 -0.257
RESID 59 (E): N 116.119 116.119 118.624 -2.505
RESID 59 (E): HA 5.521 5.521 5.024 0.497
RESID 59 (E): C 173.860 173.860 173.552 0.308
RESID 59 (E): CA 53.025 53.025 55.253 -2.228
RESID 59 (E): CB 34.304 34.304 34.078 0.226
RESID 59 (E): H 7.202 7.202 7.843 -0.641
RESID 60 (A): N 123.607 123.607 126.596 -2.989
RESID 60 (A): HA 5.607 5.607 4.617 0.990
RESID 60 (A): C 173.923 173.923 174.800 -0.877
RESID 60 (A): CA 50.943 50.943 50.801 0.142
RESID 60 (A): CB 24.059 24.059 23.009 1.050
RESID 60 (A): H 8.930 8.930 8.975 -0.045
RESID 61 (T): N 108.384 108.384 115.222 -6.838
RESID 61 (T): HA 5.743 5.743 4.964 0.779
RESID 61 (T): C 176.172 176.172 173.861 2.311
RESID 61 (T): CA 59.625 59.625 59.879 -0.254
RESID 61 (T): CB 71.224 71.224 69.593 1.631
RESID 61 (T): H 8.452 8.452 8.456 -0.004
RESID 62 (V): N 120.200 120.200 127.694 -7.494
RESID 62 (V): HA 4.244 4.244 3.945 0.299
RESID 62 (V): C 175.994 175.994 174.509 1.485
RESID 62 (V): CA 61.426 61.426 61.212 0.214
RESID 62 (V): CB 34.685 34.685 31.708 2.977
RESID 62 (V): H 8.071 8.071 7.973 0.098
RESID 63 (S): N 121.689 121.689 122.589 -0.900
RESID 63 (S): HA 5.261 5.261 4.636 0.625
RESID 63 (S): C 177.943 177.943 173.305 4.638
RESID 63 (S): CA 57.662 57.662 57.130 0.532
RESID 63 (S): CB 64.427 64.427 63.915 0.512
RESID 63 (S): H 7.695 7.695 7.959 -0.264
RESID 64 (F): N 122.640 122.640 126.300 -3.660
RESID 64 (F): HA 4.854 4.854 4.655 0.199
RESID 64 (F): C 174.605 174.605 176.024 -1.419
RESID 64 (F): CA 58.204 58.204 58.602 -0.398
RESID 64 (F): CB 41.976 41.976 40.890 1.086
RESID 64 (F): H 9.025 9.025 8.316 0.709
RESID 65 (D): N 119.943 119.943 121.248 -1.305
RESID 65 (D): HA 4.435 4.435 4.638 -0.203
RESID 65 (D): C 174.396 174.396 175.737 -1.341
RESID 65 (D): CA 57.442 57.442 55.908 1.534
RESID 65 (D): CB 42.034 42.034 42.066 -0.032
RESID 65 (D): H 8.512 8.512 9.259 -0.747
RESID 66 (D): N 116.125 116.125 117.328 -1.203
RESID 66 (D): HA 5.399 5.399 5.065 0.334
RESID 66 (D): C 175.936 175.936 174.912 1.024
RESID 66 (D): CA 50.793 50.793 50.853 -0.060
RESID 66 (D): CB 42.919 42.919 40.947 1.972
RESID 66 (D): H 8.323 8.323 7.787 0.536
RESID 67 (P): HA 4.450 4.450 4.256 0.194
RESID 67 (P): CA 66.924 66.924 66.341 0.584
RESID 67 (P): CB 29.830 29.830 29.998 -0.168
RESID 68 (P): HA 4.419 4.419 4.192 0.227
RESID 68 (P): C 171.345 171.345 178.852 -7.507
RESID 68 (P): CA 66.235 66.235 65.777 0.458
RESID 68 (P): CB 30.997 30.997 30.922 0.075
RESID 69 (S): N 114.544 114.544 114.125 0.419
RESID 69 (S): HA 4.036 4.036 3.909 0.127
RESID 69 (S): C 176.535 176.535 175.761 0.774
RESID 69 (S): CA 61.837 61.837 61.182 0.655
RESID 69 (S): CB 62.773 62.773 62.334 0.439
RESID 69 (S): H 8.004 8.004 8.007 -0.003
RESID 70 (A): N 122.649 122.649 123.914 -1.265
RESID 70 (A): HA 3.593 3.593 3.594 -0.001
RESID 70 (A): C 172.686 172.686 179.445 -6.759
RESID 70 (A): CA 55.036 55.036 55.347 -0.311
RESID 70 (A): CB 17.864 17.864 18.113 -0.249
RESID 70 (A): H 7.383 7.383 7.419 -0.036
RESID 71 (K): N 116.308 116.308 119.438 -3.130
RESID 71 (K): HA 3.775 3.775 4.267 -0.492
RESID 71 (K): C 172.333 172.333 178.755 -6.422
RESID 71 (K): CA 59.002 59.002 58.564 0.438
RESID 71 (K): CB 32.442 32.442 32.267 0.175
RESID 71 (K): H 7.159 7.159 7.441 -0.282
RESID 72 (A): N 119.806 119.806 120.634 -0.828
RESID 72 (A): HA 4.166 4.166 4.085 0.081
RESID 72 (A): C 170.530 170.530 179.826 -9.296
RESID 72 (A): CA 54.715 54.715 54.991 -0.276
RESID 72 (A): CB 17.820 17.820 18.076 -0.256
RESID 72 (A): H 7.924 7.924 7.973 -0.049
RESID 73 (A): N 120.524 120.524 121.226 -0.702
RESID 73 (A): HA 4.279 4.279 4.254 0.025
RESID 73 (A): C 171.039 171.039 179.783 -8.744
RESID 73 (A): CA 55.379 55.379 54.901 0.478
RESID 73 (A): CB 19.131 19.131 18.560 0.571
RESID 73 (A): H 8.104 8.104 7.464 0.640
RESID 74 (I): N 119.875 119.875 118.421 1.454
RESID 74 (I): HA 3.414 3.414 3.831 -0.417
RESID 74 (I): C 172.435 172.435 177.731 -5.296
RESID 74 (I): CA 65.844 65.844 65.222 0.622
RESID 74 (I): CB 38.743 38.743 37.861 0.882
RESID 74 (I): H 7.574 7.574 8.108 -0.534
RESID 75 (D): N 117.867 117.867 118.387 -0.520
RESID 75 (D): HA 4.311 4.311 4.522 -0.211
RESID 75 (D): C 172.054 172.054 176.843 -4.789
RESID 75 (D): CA 57.161 57.161 56.977 0.184
RESID 75 (D): CB 40.531 40.531 41.416 -0.885
RESID 75 (D): H 7.937 7.937 7.981 -0.044
RESID 76 (W): N 117.313 117.313 120.194 -2.881
RESID 76 (W): HA 4.356 4.356 4.655 -0.299
RESID 76 (W): C 173.272 173.272 176.597 -3.325
RESID 76 (W): CA 59.462 59.462 58.310 1.152
RESID 76 (W): CB 30.777 30.777 29.928 0.849
RESID 76 (W): H 8.475 8.475 8.081 0.394
RESID 77 (F): N 112.019 112.019 117.568 -5.549
RESID 77 (F): HA 4.648 4.648 4.105 0.543
RESID 77 (F): C 173.747 173.747 176.393 -2.646
RESID 77 (F): CA 59.921 59.921 60.697 -0.776
RESID 77 (F): CB 40.730 40.730 38.251 2.479
RESID 77 (F): H 8.488 8.488 8.011 0.477
RESID 78 (D): N 118.408 118.408 120.510 -2.102
RESID 78 (D): HA 4.464 4.464 4.673 -0.209
RESID 78 (D): C 172.542 172.542 176.569 -4.027
RESID 78 (D): CA 58.690 58.690 55.306 3.384
RESID 78 (D): CB 41.886 41.886 40.381 1.505
RESID 78 (D): H 7.978 7.978 8.508 -0.530
RESID 79 (G): N 115.548 115.548 105.663 9.885
RESID 79 (G): C 175.680 175.680 173.553 2.127
RESID 79 (G): CA 46.072 46.072 45.237 0.835
RESID 79 (G): H 8.615 8.615 8.466 0.149
RESID 80 (K): N 120.271 120.271 119.538 0.733
RESID 80 (K): HA 4.462 4.462 4.559 -0.097
RESID 80 (K): C 175.853 175.853 175.554 0.299
RESID 80 (K): CA 55.150 55.150 54.658 0.492
RESID 80 (K): CB 32.426 32.426 33.701 -1.275
RESID 80 (K): H 8.013 8.013 8.053 -0.040
RESID 81 (E): N 115.765 115.765 118.347 -2.582
RESID 81 (E): HA 4.698 4.698 5.040 -0.342
RESID 81 (E): C 173.263 173.263 176.013 -2.750
RESID 81 (E): CA 55.924 55.924 54.695 1.229
RESID 81 (E): CB 32.042 32.042 31.161 0.881
RESID 81 (E): H 8.201 8.201 8.483 -0.282
RESID 82 (F): N 127.080 127.080 125.347 1.733
RESID 82 (F): HA 4.496 4.496 4.444 0.052
RESID 82 (F): C 175.349 175.349 175.868 -0.519
RESID 82 (F): CA 56.716 56.716 55.642 1.074
RESID 82 (F): CB 41.994 41.994 39.175 2.819
RESID 82 (F): H 9.162 9.162 9.030 0.132
RESID 83 (S): N 125.136 125.136 120.102 5.034
RESID 83 (S): HA 3.803 3.803 4.158 -0.355
RESID 83 (S): C 175.543 175.543 174.343 1.200
RESID 83 (S): CA 58.371 58.371 59.697 -1.326
RESID 83 (S): CB 62.519 62.519 62.753 -0.234
RESID 83 (S): H 9.193 9.193 9.241 -0.048
RESID 84 (G): N 103.581 103.581 106.531 -2.950
RESID 84 (G): C 177.188 177.188 173.857 3.331
RESID 84 (G): CA 45.052 45.052 44.762 0.290
RESID 84 (G): H 8.446 8.446 8.222 0.224
RESID 85 (N): N 119.051 119.051 121.522 -2.471
RESID 85 (N): HA 5.334 5.334 5.140 0.194
RESID 85 (N): C 178.020 178.020 172.860 5.160
RESID 85 (N): CA 50.471 50.471 51.279 -0.808
RESID 85 (N): CB 41.117 41.117 38.536 2.581
RESID 85 (N): H 7.762 7.762 8.159 -0.397
RESID 86 (P): HA 4.667 4.667 5.669 -1.002
RESID 86 (P): C 173.474 173.474 176.328 -2.854
RESID 86 (P): CA 62.710 62.710 62.274 0.436
RESID 86 (P): CB 31.870 31.870 33.060 -1.190
RESID 87 (I): N 117.270 117.270 116.083 1.187
RESID 87 (I): HA 5.146 5.146 5.182 -0.036
RESID 87 (I): C 174.495 174.495 174.711 -0.216
RESID 87 (I): CA 59.491 59.491 58.595 0.896
RESID 87 (I): CB 41.671 41.671 42.622 -0.951
RESID 87 (I): H 8.469 8.469 9.250 -0.781
RESID 88 (K): N 122.271 122.271 120.100 2.171
RESID 88 (K): HA 5.192 5.192 4.812 0.380
RESID 88 (K): C 174.393 174.393 175.232 -0.839
RESID 88 (K): CA 54.138 54.138 54.879 -0.741
RESID 88 (K): CB 35.049 35.049 34.806 0.243
RESID 88 (K): H 8.353 8.353 8.208 0.145
RESID 89 (V): N 125.661 125.661 125.532 0.129
RESID 89 (V): HA 4.963 4.963 4.714 0.249
RESID 89 (V): C 177.160 177.160 176.179 0.981
RESID 89 (V): CA 61.361 61.361 62.240 -0.879
RESID 89 (V): CB 34.770 34.770 32.367 2.404
RESID 89 (V): H 9.414 9.414 8.603 0.811
RESID 90 (S): N 119.538 119.538 122.158 -2.620
RESID 90 (S): HA 4.710 4.710 4.867 -0.157
RESID 90 (S): C 176.533 176.533 173.692 2.841
RESID 90 (S): CA 56.936 56.936 57.025 -0.089
RESID 90 (S): CB 66.470 66.470 65.842 0.628
RESID 90 (S): H 8.945 8.945 8.307 0.638
RESID 91 (F): N 120.115 120.115 121.475 -1.360
RESID 91 (F): HA 4.673 4.673 4.605 0.068
RESID 91 (F): C 173.349 173.349 176.440 -3.091
RESID 91 (F): CA 61.155 61.155 56.239 4.916
RESID 91 (F): CB 39.503 39.503 38.178 1.325
RESID 91 (F): H 8.919 8.919 8.631 0.288
RESID 92 (A): N 124.386 124.386 129.992 -5.606
RESID 92 (A): HA 4.356 4.356 3.281 1.075
RESID 92 (A): C 172.984 172.984 176.048 -3.064
RESID 92 (A): CA 52.098 52.098 53.071 -0.973
RESID 92 (A): CB 19.406 19.406 19.038 0.368
RESID 92 (A): H 8.563 8.563 8.005 0.558
RESID 93 (T): N 116.073 116.073 118.250 -2.177
RESID 93 (T): HA 4.208 4.208 4.262 -0.054
RESID 93 (T): C 176.032 176.032 174.607 1.425
RESID 93 (T): CA 62.255 62.255 60.373 1.883
RESID 93 (T): CB 69.708 69.708 70.310 -0.602
RESID 93 (T): H 8.312 8.312 7.033 1.279
RESID 94 (R): N 124.359 124.359 121.121 3.238
RESID 94 (R): HA 4.337 4.337 4.181 0.156
RESID 94 (R): C 174.426 174.426 175.573 -1.147
RESID 94 (R): CA 56.055 56.055 57.651 -1.596
RESID 94 (R): CB 30.911 30.911 30.895 0.016
RESID 94 (R): H 8.493 8.493 8.441 0.052
RESID 95 (R): N 122.515 122.515 121.782 0.733
RESID 95 (R): HA 4.228 4.228 4.672 -0.444
RESID 95 (R): C 174.306 174.306 175.039 -0.733
RESID 95 (R): CA 56.142 56.142 54.967 1.175
RESID 95 (R): CB 30.966 30.966 31.457 -0.491
RESID 95 (R): H 8.343 8.343 8.293 0.050
RESID 96 (A): N 125.127 125.127 122.630 2.497
RESID 96 (A): HA 4.209 4.209 4.685 -0.476
RESID 96 (A): C 173.226 173.226 176.998 -3.772
RESID 96 (A): CA 52.770 52.770 51.314 1.456
RESID 96 (A): CB 19.193 19.193 20.088 -0.895
RESID 96 (A): H 8.402 8.402 8.178 0.224
RESID 97 (D): N 118.483 118.483 120.859 -2.376
RESID 97 (D): HA 4.498 4.498 4.693 -0.195
RESID 97 (D): C 174.302 174.302 176.233 -1.931
RESID 97 (D): CA 54.091 54.091 55.453 -1.362
RESID 97 (D): CB 40.907 40.907 41.462 -0.555
RESID 97 (D): H 8.206 8.206 8.667 -0.461
RESID 98 (F): N 120.321 120.321 118.605 1.716
RESID 98 (F): HA 4.490 4.490 4.488 0.002
RESID 98 (F): C 174.878 174.878 173.822 1.056
RESID 98 (F): CA 58.160 58.160 57.276 0.884
RESID 98 (F): CB 39.303 39.303 38.900 0.403
RESID 98 (F): H 7.990 7.990 8.270 -0.280
RESID 99 (N): N 120.016 120.016 119.460 0.556
RESID 99 (N): HA 4.609 4.609 4.320 0.289
RESID 99 (N): C 175.348 175.348 174.278 1.070
RESID 99 (N): CA 53.313 53.313 53.838 -0.525
RESID 99 (N): CB 38.727 38.727 37.911 0.816
RESID 99 (N): H 8.336 8.336 8.224 0.112
RESID 100 (R): N 121.374 121.374 118.995 2.379
RESID 100 (R): HA 4.273 4.273 3.962 0.311
RESID 100 (R): C 173.627 173.627 175.034 -1.407
RESID 100 (R): CA 56.492 56.492 56.999 -0.507
RESID 100 (R): CB 30.519 30.519 30.180 0.339
RESID 100 (R): H 8.181 8.181 8.533 -0.352
RESID 101 (G): N 109.586 109.586 111.816 -2.230
RESID 101 (G): C 175.739 175.739 174.092 1.647
RESID 101 (G): CA 45.380 45.380 44.657 0.723
RESID 101 (G): H 8.413 8.413 8.647 -0.234
RESID 102 (G): N 108.692 108.692 109.683 -0.991
RESID 102 (G): C 176.286 176.286 175.102 1.184
RESID 102 (G): CA 45.338 45.338 44.461 0.877
RESID 102 (G): H 8.281 8.281 7.932 0.349
RESID 103 (G): N 108.844 108.844 109.606 -0.762
RESID 103 (G): C 175.798 175.798 174.231 1.567
RESID 103 (G): CA 45.346 45.346 44.816 0.529
RESID 103 (G): H 8.364 8.364 8.508 -0.144
RESID 104 (N): N 118.527 118.527 119.407 -0.880
RESID 104 (N): HA 4.718 4.718 4.446 0.272
RESID 104 (N): C 174.547 174.547 175.850 -1.303
RESID 104 (N): CA 53.209 53.209 53.774 -0.565
RESID 104 (N): CB 38.879 38.879 38.498 0.381
RESID 104 (N): H 8.438 8.438 8.398 0.040
RESID 105 (G): N 109.166 109.166 108.173 0.993
RESID 105 (G): C 176.074 176.074 174.342 1.732
RESID 105 (G): CA 45.602 45.602 45.001 0.601
RESID 105 (G): H 8.477 8.477 8.736 -0.259
RESID 106 (R): N 120.341 120.341 124.614 -4.273
RESID 106 (R): HA 4.351 4.351 4.566 -0.215
RESID 106 (R): C 173.491 173.491 176.893 -3.402
RESID 106 (R): CA 56.227 56.227 55.225 1.002
RESID 106 (R): CB 30.629 30.629 30.355 0.274
RESID 106 (R): H 8.244 8.244 8.219 0.025
RESID 107 (G): N 109.856 109.856 112.899 -3.043
RESID 107 (G): C 175.834 175.834 174.234 1.600
RESID 107 (G): CA 45.441 45.441 44.790 0.651
RESID 107 (G): H 8.522 8.522 8.739 -0.217
N HA C CA CB H
RESID 3 (D): 2.180 -0.186 -1.666 -0.530 -0.118 -0.114
RESID 4 (N): 3.748 -0.183 -0.762 0.605 -0.996 0.228
RESID 5 (S): 2.013 -0.569 2.001 2.795 -0.360 0.132
RESID 6 (D): -1.664 0.372 0.051 -2.595 0.202 0.038
RESID 7 (N): 5.654 0.321 1.629 0.156 0.815 -0.440
RESID 8 (N): 4.032 0.553 -0.536 -1.310 0.004 -0.099
RESID 9 (T): 3.279 0.679 2.813 -0.645 2.090 1.033
RESID 10 (I): -1.472 -0.016 2.716 0.803 -2.170 -0.110
RESID 11 (F): 3.419 0.593 1.817 0.222 1.692 1.104
RESID 12 (V): 2.160 0.491 2.118 -1.878 2.765 -0.147
RESID 13 (Q): -3.835 -0.206 -0.069 0.320 2.664 0.613
RESID 14 (G): -3.150 ----- 3.195 -0.065 ----- -0.261
RESID 15 (L): -0.466 -1.078 -0.918 0.816 -0.363 0.474
RESID 16 (G): -2.451 ----- 3.981 -1.466 ----- -0.058
RESID 17 (E): -6.457 -0.257 -1.508 1.023 1.121 -0.264
RESID 18 (N): -0.349 0.352 1.226 -0.376 -1.153 0.418
RESID 19 (V): -4.677 0.638 3.053 -1.729 1.913 -0.836
RESID 20 (T): -6.504 0.055 0.139 -0.668 0.623 -0.292
RESID 21 (I): -1.281 -0.070 -4.570 -0.060 0.003 0.169
RESID 22 (E): -2.272 -0.063 -7.158 0.959 -0.007 0.218
RESID 23 (S): -1.228 -0.207 -4.274 0.003 0.207 0.163
RESID 24 (V): 1.786 -0.607 -4.878 0.763 -0.056 -0.588
RESID 25 (A): 1.573 -0.142 -8.294 0.415 -0.338 0.074
RESID 26 (D): -4.051 -0.155 -4.436 0.714 0.102 0.056
RESID 27 (Y): 4.336 -0.479 -2.313 2.749 0.032 -0.379
RESID 28 (F): -6.779 0.158 -2.438 4.125 -0.747 -0.471
RESID 29 (K): -0.114 0.490 -3.314 1.320 -0.360 0.833
RESID 30 (Q): -3.121 -0.042 -4.045 -0.540 1.218 -0.376
RESID 31 (I): -1.844 0.230 -0.273 -4.201 1.911 -0.038
RESID 32 (G): 2.800 ----- 7.871 0.398 ----- -0.145
RESID 33 (I): -3.313 -0.347 -2.323 0.613 0.585 -0.094
RESID 34 (I): 2.766 -0.091 -1.739 -0.135 -0.091 0.081
RESID 35 (K): 1.188 -0.235 -1.217 0.694 2.817 0.047
RESID 36 (T): -1.653 0.120 2.460 -1.224 1.492 0.393
RESID 37 (N): 1.018 -0.337 -1.342 1.288 -0.831 0.113
RESID 38 (K): 6.092 -0.200 -4.226 -0.196 0.127 0.349
RESID 39 (K): -1.414 0.029 -5.236 -0.349 0.196 0.150
RESID 40 (T): -1.950 -0.011 -1.739 -0.358 1.588 -0.209
RESID 41 (G): 0.755 ----- 3.012 0.333 ----- 0.383
RESID 42 (Q): -0.970 -0.160 3.563 1.028 -1.137 0.132
RESID 43 (P): ----- 0.254 -3.077 -1.032 0.593 -----
RESID 44 (M): 2.763 -0.165 2.011 0.723 -3.594 0.491
RESID 45 (I): 2.821 0.157 1.950 -0.598 -0.029 -0.620
RESID 46 (N): 1.433 0.039 3.193 -0.526 -0.267 -0.445
RESID 47 (L): 1.518 0.098 -2.067 -0.350 -1.239 0.221
RESID 48 (Y): -2.848 0.252 -1.745 1.018 2.733 -1.009
RESID 49 (T): 2.195 0.153 2.866 0.593 -0.665 0.803
RESID 50 (D): -0.389 -0.388 -3.001 0.229 0.357 0.090
RESID 51 (R): 3.622 -0.097 -3.979 0.622 0.821 0.361
RESID 52 (E): -0.948 0.051 -5.122 -0.182 0.856 0.377
RESID 53 (T): -4.178 -0.194 -0.760 0.891 1.723 0.458
RESID 54 (G): 0.922 ----- 2.432 -0.345 ----- 0.487
RESID 55 (K): -0.446 -0.281 -1.553 1.185 -0.365 0.216
RESID 56 (L): -1.770 -0.058 -4.777 1.404 -1.177 0.022
RESID 57 (K): -2.978 -0.106 -3.610 0.440 1.828 -0.506
RESID 58 (G): -0.417 ----- 4.684 0.641 ----- -0.257
RESID 59 (E): -2.505 0.497 0.308 -2.228 0.226 -0.641
RESID 60 (A): -2.989 0.990 -0.877 0.142 1.050 -0.045
RESID 61 (T): -6.838 0.779 2.311 -0.254 1.631 -0.004
RESID 62 (V): -7.494 0.299 1.485 0.214 2.977 0.098
RESID 63 (S): -0.900 0.625 4.638 0.532 0.512 -0.264
RESID 64 (F): -3.660 0.199 -1.419 -0.398 1.086 0.709
RESID 65 (D): -1.305 -0.203 -1.341 1.534 -0.032 -0.747
RESID 66 (D): -1.203 0.334 1.024 -0.060 1.972 0.536
RESID 67 (P): ----- 0.194 ----- 0.584 -0.168 -----
RESID 68 (P): ----- 0.227 -7.507 0.458 0.075 -----
RESID 69 (S): 0.419 0.127 0.774 0.655 0.439 -0.003
RESID 70 (A): -1.265 -0.001 -6.759 -0.311 -0.249 -0.036
RESID 71 (K): -3.130 -0.492 -6.422 0.438 0.175 -0.282
RESID 72 (A): -0.828 0.081 -9.296 -0.276 -0.256 -0.049
RESID 73 (A): -0.702 0.025 -8.744 0.478 0.571 0.640
RESID 74 (I): 1.454 -0.417 -5.296 0.622 0.882 -0.534
RESID 75 (D): -0.520 -0.211 -4.789 0.184 -0.885 -0.044
RESID 76 (W): -2.881 -0.299 -3.325 1.152 0.849 0.394
RESID 77 (F): -5.549 0.543 -2.646 -0.776 2.479 0.477
RESID 78 (D): -2.102 -0.209 -4.027 3.384 1.505 -0.530
RESID 79 (G): 9.885 ----- 2.127 0.835 ----- 0.149
RESID 80 (K): 0.733 -0.097 0.299 0.492 -1.275 -0.040
RESID 81 (E): -2.582 -0.342 -2.750 1.229 0.881 -0.282
RESID 82 (F): 1.733 0.052 -0.519 1.074 2.819 0.132
RESID 83 (S): 5.034 -0.355 1.200 -1.326 -0.234 -0.048
RESID 84 (G): -2.950 ----- 3.331 0.290 ----- 0.224
RESID 85 (N): -2.471 0.194 5.160 -0.808 2.581 -0.397
RESID 86 (P): ----- -1.002 -2.854 0.436 -1.190 -----
RESID 87 (I): 1.187 -0.036 -0.216 0.896 -0.951 -0.781
RESID 88 (K): 2.171 0.380 -0.839 -0.741 0.243 0.145
RESID 89 (V): 0.129 0.249 0.981 -0.879 2.404 0.811
RESID 90 (S): -2.620 -0.157 2.841 -0.089 0.628 0.638
RESID 91 (F): -1.360 0.068 -3.091 4.916 1.325 0.288
RESID 92 (A): -5.606 1.075 -3.064 -0.973 0.368 0.558
RESID 93 (T): -2.177 -0.054 1.425 1.883 -0.602 1.279
RESID 94 (R): 3.238 0.156 -1.147 -1.596 0.016 0.052
RESID 95 (R): 0.733 -0.444 -0.733 1.175 -0.491 0.050
RESID 96 (A): 2.497 -0.476 -3.772 1.456 -0.895 0.224
RESID 97 (D): -2.376 -0.195 -1.931 -1.362 -0.555 -0.461
RESID 98 (F): 1.716 0.002 1.056 0.884 0.403 -0.280
RESID 99 (N): 0.556 0.289 1.070 -0.525 0.816 0.112
RESID 100 (R): 2.379 0.311 -1.407 -0.507 0.339 -0.352
RESID 101 (G): -2.230 ----- 1.647 0.723 ----- -0.234
RESID 102 (G): -0.991 ----- 1.184 0.877 ----- 0.349
RESID 103 (G): -0.762 ----- 1.567 0.529 ----- -0.144
RESID 104 (N): -0.880 0.272 -1.303 -0.565 0.381 0.040
RESID 105 (G): 0.993 ----- 1.732 0.601 ----- -0.259
RESID 106 (R): -4.273 -0.215 -3.402 1.002 0.274 0.025
RESID 107 (G): -3.043 ----- 1.600 0.651 ----- -0.217
DATA CS_STAT_INFO N RMS: 3.088 ppm Count: 102 Average Difference: 0.502 +/- 3.062 ppm
DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 114 Average Difference: -0.056 +/- 0.368 ppm
DATA CS_STAT_INFO C RMS: 3.370 ppm Count: 105 Average Difference: 0.868 +/- 3.272 ppm
DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 106 Average Difference: -0.231 +/- 1.228 ppm
DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 93 Average Difference: -0.431 +/- 1.198 ppm
DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 102 Average Difference: -0.043 +/- 0.424 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 119.744 1.948
RESID 2 (Q): HA 4.266 4.266 4.143 0.123
RESID 2 (Q): C 175.248 175.248 174.649 0.599
RESID 2 (Q): CA 55.996 55.996 55.896 0.100
RESID 2 (Q): CB 29.639 29.639 28.762 0.877
RESID 2 (Q): H 8.621 8.621 8.401 0.220
RESID 3 (D): N 121.801 121.801 120.248 1.553
RESID 3 (D): HA 4.568 4.568 4.702 -0.134
RESID 3 (D): C 174.336 174.336 175.303 -0.967
RESID 3 (D): CA 54.062 54.062 53.333 0.729
RESID 3 (D): CB 41.071 41.071 39.725 1.346
RESID 3 (D): H 8.436 8.436 8.745 -0.309
RESID 4 (N): N 120.292 120.292 118.756 1.536
RESID 4 (N): HA 4.637 4.637 4.853 -0.216
RESID 4 (N): C 174.415 174.415 174.957 -0.542
RESID 4 (N): CA 53.861 53.861 52.448 1.413
RESID 4 (N): CB 38.534 38.534 40.071 -1.537
RESID 4 (N): H 8.528 8.528 7.545 0.983
RESID 5 (S): N 117.091 117.091 115.757 1.334
RESID 5 (S): HA 4.163 4.163 4.518 -0.355
RESID 5 (S): C 176.370 176.370 173.759 2.611
RESID 5 (S): CA 60.846 60.846 57.648 3.197
RESID 5 (S): CB 63.136 63.136 63.638 -0.502
RESID 5 (S): H 8.470 8.470 8.718 -0.248
RESID 6 (D): N 119.436 119.436 119.057 0.379
RESID 6 (D): HA 4.695 4.695 4.579 0.116
RESID 6 (D): C 175.048 175.048 175.502 -0.454
RESID 6 (D): CA 53.094 53.094 54.652 -1.558
RESID 6 (D): CB 40.935 40.935 40.535 0.400
RESID 6 (D): H 8.218 8.218 8.301 -0.083
RESID 7 (N): N 119.696 119.696 117.486 2.210
RESID 7 (N): HA 4.628 4.628 4.284 0.344
RESID 7 (N): C 176.539 176.539 175.483 1.056
RESID 7 (N): CA 53.158 53.158 53.400 -0.242
RESID 7 (N): CB 38.859 38.859 38.787 0.072
RESID 7 (N): H 7.734 7.734 7.701 0.033
RESID 8 (N): N 119.436 119.436 118.738 0.698
RESID 8 (N): HA 4.868 4.868 4.434 0.434
RESID 8 (N): C 175.327 175.327 176.067 -0.740
RESID 8 (N): CA 53.204 53.204 54.642 -1.438
RESID 8 (N): CB 38.495 38.495 38.285 0.210
RESID 8 (N): H 8.350 8.350 8.612 -0.262
RESID 9 (T): N 118.650 118.650 116.995 1.655
RESID 9 (T): HA 5.557 5.557 4.390 1.167
RESID 9 (T): C 177.117 177.117 174.558 2.559
RESID 9 (T): CA 62.314 62.314 63.222 -0.908
RESID 9 (T): CB 71.225 71.225 68.462 2.763
RESID 9 (T): H 8.428 8.428 7.554 0.874
RESID 10 (I): N 118.556 118.556 121.425 -2.869
RESID 10 (I): HA 5.165 5.165 4.960 0.205
RESID 10 (I): C 176.837 176.837 174.593 2.244
RESID 10 (I): CA 59.298 59.298 58.680 0.618
RESID 10 (I): CB 39.880 39.880 40.890 -1.010
RESID 10 (I): H 8.770 8.770 8.745 0.025
RESID 11 (F): N 123.798 123.798 119.431 4.367
RESID 11 (F): HA 5.420 5.420 4.824 0.596
RESID 11 (F): C 177.066 177.066 174.933 2.133
RESID 11 (F): CA 55.362 55.362 56.469 -1.107
RESID 11 (F): CB 41.868 41.868 41.232 0.636
RESID 11 (F): H 9.548 9.548 8.074 1.474
RESID 12 (V): N 127.993 127.993 125.653 2.340
RESID 12 (V): HA 4.958 4.958 4.492 0.466
RESID 12 (V): C 176.965 176.965 175.127 1.838
RESID 12 (V): CA 59.835 59.835 61.452 -1.617
RESID 12 (V): CB 34.800 34.800 32.231 2.569
RESID 12 (V): H 8.940 8.940 8.713 0.227
RESID 13 (Q): N 122.289 122.289 126.946 -4.657
RESID 13 (Q): HA 4.779 4.779 4.533 0.246
RESID 13 (Q): C 175.631 175.631 175.722 -0.091
RESID 13 (Q): CA 54.110 54.110 53.971 0.139
RESID 13 (Q): CB 34.132 34.132 30.401 3.731
RESID 13 (Q): H 8.747 8.747 8.822 -0.075
RESID 14 (G): N 109.212 109.212 112.736 -3.524
RESID 14 (G): C 175.436 175.436 172.703 2.733
RESID 14 (G): CA 45.430 45.430 45.359 0.071
RESID 14 (G): H 8.236 8.236 8.939 -0.703
RESID 15 (L): N 117.824 117.824 122.236 -4.412
RESID 15 (L): HA 3.706 3.706 4.534 -0.828
RESID 15 (L): C 174.111 174.111 177.243 -3.132
RESID 15 (L): CA 55.718 55.718 54.632 1.086
RESID 15 (L): CB 42.433 42.433 42.412 0.021
RESID 15 (L): H 8.442 8.442 7.619 0.823
RESID 16 (G): N 105.063 105.063 105.892 -0.829
RESID 16 (G): C 177.771 177.771 173.372 4.399
RESID 16 (G): CA 44.094 44.094 45.486 -1.392
RESID 16 (G): H 8.006 8.006 8.040 -0.034
RESID 17 (E): N 113.781 113.781 119.150 -5.369
RESID 17 (E): HA 4.119 4.119 4.431 -0.312
RESID 17 (E): C 173.937 173.937 175.347 -1.410
RESID 17 (E): CA 57.281 57.281 56.391 0.890
RESID 17 (E): CB 30.436 30.436 29.389 1.048
RESID 17 (E): H 8.134 8.134 8.197 -0.062
RESID 18 (N): N 116.660 116.660 116.901 -0.241
RESID 18 (N): HA 4.941 4.941 4.542 0.399
RESID 18 (N): C 175.900 175.900 174.027 1.873
RESID 18 (N): CA 52.478 52.478 52.299 0.179
RESID 18 (N): CB 38.485 38.485 39.169 -0.684
RESID 18 (N): H 8.407 8.407 7.799 0.608
RESID 19 (V): N 118.323 118.323 121.205 -2.882
RESID 19 (V): HA 4.152 4.152 3.561 0.591
RESID 19 (V): C 177.655 177.655 174.782 2.873
RESID 19 (V): CA 61.877 61.877 64.273 -2.396
RESID 19 (V): CB 32.513 32.513 30.543 1.970
RESID 19 (V): H 6.855 6.855 7.540 -0.685
RESID 20 (T): N 111.636 111.636 118.004 -6.368
RESID 20 (T): HA 4.719 4.719 4.522 0.197
RESID 20 (T): C 175.266 175.266 174.251 1.015
RESID 20 (T): CA 58.698 58.698 60.583 -1.885
RESID 20 (T): CB 72.948 72.948 71.685 1.263
RESID 20 (T): H 7.328 7.328 7.632 -0.304
RESID 21 (I): N 122.147 122.147 123.304 -1.157
RESID 21 (I): HA 3.518 3.518 3.632 -0.114
RESID 21 (I): C 173.198 173.198 177.437 -4.239
RESID 21 (I): CA 65.772 65.772 65.713 0.059
RESID 21 (I): CB 37.583 37.583 37.775 -0.192
RESID 21 (I): H 9.074 9.074 8.665 0.409
RESID 22 (E): N 118.154 118.154 120.530 -2.376
RESID 22 (E): HA 3.986 3.986 4.069 -0.083
RESID 22 (E): C 171.799 171.799 178.601 -6.802
RESID 22 (E): CA 60.613 60.613 59.912 0.701
RESID 22 (E): CB 28.791 28.791 28.507 0.284
RESID 22 (E): H 8.814 8.814 8.542 0.272
RESID 23 (S): N 115.921 115.921 115.625 0.296
RESID 23 (S): HA 4.384 4.384 4.270 0.114
RESID 23 (S): C 172.447 172.447 176.539 -4.092
RESID 23 (S): CA 61.239 61.239 61.436 -0.197
RESID 23 (S): CB 62.838 62.838 62.612 0.226
RESID 23 (S): H 8.236 8.236 7.992 0.244
RESID 24 (V): N 124.867 124.867 123.009 1.858
RESID 24 (V): HA 3.748 3.748 4.034 -0.286
RESID 24 (V): C 173.016 173.016 177.913 -4.897
RESID 24 (V): CA 67.254 67.254 66.847 0.407
RESID 24 (V): CB 31.533 31.533 31.535 -0.002
RESID 24 (V): H 7.973 7.973 8.250 -0.277
RESID 25 (A): N 123.198 123.198 121.875 1.323
RESID 25 (A): HA 3.899 3.899 4.160 -0.261
RESID 25 (A): C 171.061 171.061 178.832 -7.771
RESID 25 (A): CA 55.695 55.695 55.066 0.629
RESID 25 (A): CB 17.738 17.738 18.298 -0.560
RESID 25 (A): H 8.695 8.695 8.362 0.333
RESID 26 (D): N 115.503 115.503 117.996 -2.493
RESID 26 (D): HA 4.323 4.323 4.588 -0.265
RESID 26 (D): C 173.108 173.108 178.279 -5.171
RESID 26 (D): CA 57.323 57.323 56.549 0.774
RESID 26 (D): CB 41.052 41.052 41.409 -0.357
RESID 26 (D): H 8.312 8.312 8.170 0.142
RESID 27 (Y): N 119.224 119.224 118.666 0.558
RESID 27 (Y): HA 4.200 4.200 4.696 -0.496
RESID 27 (Y): C 172.908 172.908 176.239 -3.331
RESID 27 (Y): CA 61.016 61.016 59.027 1.989
RESID 27 (Y): CB 39.932 39.932 39.302 0.630
RESID 27 (Y): H 7.533 7.533 7.946 -0.413
RESID 28 (F): N 112.595 112.595 118.853 -6.258
RESID 28 (F): HA 4.330 4.330 4.218 0.112
RESID 28 (F): C 173.082 173.082 174.933 -1.851
RESID 28 (F): CA 61.784 61.784 55.389 6.395
RESID 28 (F): CB 40.003 40.003 38.520 1.482
RESID 28 (F): H 7.974 7.974 8.088 -0.114
RESID 29 (K): N 118.820 118.820 117.233 1.587
RESID 29 (K): HA 4.917 4.917 4.916 0.001
RESID 29 (K): C 173.682 173.682 176.435 -2.753
RESID 29 (K): CA 58.280 58.280 55.840 2.439
RESID 29 (K): CB 31.291 31.291 31.787 -0.496
RESID 29 (K): H 8.325 8.325 7.919 0.406
RESID 30 (Q): N 116.232 116.232 117.666 -1.434
RESID 30 (Q): HA 4.135 4.135 4.252 -0.117
RESID 30 (Q): C 173.790 173.790 176.746 -2.956
RESID 30 (Q): CA 57.546 57.546 57.396 0.150
RESID 30 (Q): CB 29.898 29.898 29.068 0.830
RESID 30 (Q): H 7.518 7.518 8.093 -0.575
RESID 31 (I): N 116.489 116.489 118.658 -2.169
RESID 31 (I): HA 4.239 4.239 3.969 0.270
RESID 31 (I): C 175.599 175.599 175.079 0.520
RESID 31 (I): CA 58.221 58.221 61.811 -3.590
RESID 31 (I): CB 40.334 40.334 38.601 1.733
RESID 31 (I): H 7.809 7.809 8.108 -0.299
RESID 32 (G): N 107.416 107.416 105.042 2.374
RESID 32 (G): C 180.182 180.182 171.917 8.265
RESID 32 (G): CA 44.994 44.994 44.431 0.563
RESID 32 (G): H 7.344 7.344 7.180 0.164
RESID 33 (I): N 117.784 117.784 120.675 -2.891
RESID 33 (I): HA 4.089 4.089 4.460 -0.371
RESID 33 (I): C 173.301 173.301 175.347 -2.046
RESID 33 (I): CA 61.641 61.641 60.373 1.268
RESID 33 (I): CB 38.659 38.659 39.639 -0.980
RESID 33 (I): H 8.173 8.173 8.197 -0.024
RESID 34 (I): N 131.781 131.781 128.012 3.769
RESID 34 (I): HA 3.787 3.787 4.537 -0.750
RESID 34 (I): C 174.663 174.663 176.295 -1.632
RESID 34 (I): CA 61.370 61.370 60.968 0.402
RESID 34 (I): CB 37.995 37.995 38.322 -0.327
RESID 34 (I): H 8.687 8.687 8.805 -0.118
RESID 35 (K): N 130.372 130.372 129.540 0.832
RESID 35 (K): HA 4.084 4.084 4.137 -0.053
RESID 35 (K): C 175.376 175.376 176.339 -0.963
RESID 35 (K): CA 57.473 57.473 56.769 0.704
RESID 35 (K): CB 33.664 33.664 31.355 2.309
RESID 35 (K): H 8.680 8.680 8.881 -0.201
RESID 36 (T): N 118.312 118.312 121.371 -3.059
RESID 36 (T): HA 4.415 4.415 4.272 0.143
RESID 36 (T): C 176.394 176.394 174.675 1.719
RESID 36 (T): CA 61.340 61.340 64.025 -2.685
RESID 36 (T): CB 70.809 70.809 69.536 1.273
RESID 36 (T): H 8.456 8.456 8.282 0.174
RESID 37 (N): N 124.092 124.092 121.608 2.484
RESID 37 (N): HA 4.530 4.530 4.853 -0.323
RESID 37 (N): C 174.235 174.235 175.739 -1.504
RESID 37 (N): CA 53.064 53.064 52.261 0.803
RESID 37 (N): CB 38.927 38.927 39.936 -1.009
RESID 37 (N): H 8.794 8.794 9.061 -0.267
RESID 38 (K): N 127.969 127.969 123.150 4.819
RESID 38 (K): HA 4.004 4.004 4.253 -0.249
RESID 38 (K): C 172.702 172.702 176.512 -3.810
RESID 38 (K): CA 58.458 58.458 58.544 -0.086
RESID 38 (K): CB 32.167 32.167 31.809 0.358
RESID 38 (K): H 8.962 8.962 8.740 0.222
RESID 39 (K): N 117.413 117.413 116.938 0.475
RESID 39 (K): HA 4.258 4.258 4.398 -0.140
RESID 39 (K): C 172.261 172.261 176.843 -4.582
RESID 39 (K): CA 58.319 58.319 57.474 0.845
RESID 39 (K): CB 32.797 32.797 32.677 0.120
RESID 39 (K): H 8.314 8.314 8.107 0.207
RESID 40 (T): N 105.547 105.547 109.649 -4.102
RESID 40 (T): HA 4.465 4.465 4.588 -0.123
RESID 40 (T): C 174.021 174.021 175.653 -1.632
RESID 40 (T): CA 61.260 61.260 61.898 -0.638
RESID 40 (T): CB 70.997 70.997 71.063 -0.066
RESID 40 (T): H 7.422 7.422 7.391 0.031
RESID 41 (G): N 111.631 111.631 112.173 -0.542
RESID 41 (G): C 176.727 176.727 173.518 3.209
RESID 41 (G): CA 45.730 45.730 45.757 -0.027
RESID 41 (G): H 8.644 8.644 8.412 0.232
RESID 42 (Q): N 118.894 118.894 118.256 0.638
RESID 42 (Q): HA 4.669 4.669 4.849 -0.180
RESID 42 (Q): C 177.178 177.178 173.380 3.798
RESID 42 (Q): CA 53.581 53.581 52.634 0.947
RESID 42 (Q): CB 29.230 29.230 29.929 -0.699
RESID 42 (Q): H 7.662 7.662 7.916 -0.254
RESID 43 (P): HA 4.595 4.595 4.317 0.278
RESID 43 (P): C 172.629 172.629 176.181 -3.552
RESID 43 (P): CA 62.822 62.822 64.249 -1.427
RESID 43 (P): CB 32.696 32.696 31.948 0.748
RESID 44 (M): N 124.162 124.162 121.955 2.207
RESID 44 (M): HA 4.432 4.432 4.750 -0.319
RESID 44 (M): C 176.474 176.474 175.599 0.875
RESID 44 (M): CA 55.419 55.419 55.174 0.245
RESID 44 (M): CB 30.555 30.555 34.457 -3.902
RESID 44 (M): H 8.874 8.874 8.323 0.551
RESID 45 (I): N 126.237 126.237 123.967 2.270
RESID 45 (I): HA 4.802 4.802 4.442 0.360
RESID 45 (I): C 176.415 176.415 174.088 2.327
RESID 45 (I): CA 59.216 59.216 60.116 -0.900
RESID 45 (I): CB 42.226 42.226 42.513 -0.287
RESID 45 (I): H 7.730 7.730 8.315 -0.585
RESID 46 (N): N 124.735 124.735 124.179 0.556
RESID 46 (N): HA 4.941 4.941 4.919 0.022
RESID 46 (N): C 176.836 176.836 173.252 3.584
RESID 46 (N): CA 51.561 51.561 51.550 0.011
RESID 46 (N): CB 40.470 40.470 40.642 -0.172
RESID 46 (N): H 8.384 8.384 8.636 -0.252
RESID 47 (L): N 122.487 122.487 121.214 1.273
RESID 47 (L): HA 4.715 4.715 4.434 0.281
RESID 47 (L): C 174.190 174.190 175.978 -1.788
RESID 47 (L): CA 53.332 53.332 54.022 -0.690
RESID 47 (L): CB 42.277 42.277 44.825 -2.548
RESID 47 (L): H 8.594 8.594 8.222 0.372
RESID 48 (Y): N 121.842 121.842 121.515 0.327
RESID 48 (Y): HA 4.767 4.767 4.842 -0.075
RESID 48 (Y): C 173.649 173.649 175.531 -1.882
RESID 48 (Y): CA 57.894 57.894 56.040 1.854
RESID 48 (Y): CB 39.199 39.199 38.945 0.254
RESID 48 (Y): H 7.666 7.666 8.321 -0.655
RESID 49 (T): N 116.554 116.554 114.280 2.274
RESID 49 (T): HA 4.806 4.806 4.605 0.201
RESID 49 (T): C 176.654 176.654 173.777 2.877
RESID 49 (T): CA 60.693 60.693 59.608 1.085
RESID 49 (T): CB 71.437 71.437 70.638 0.799
RESID 49 (T): H 8.965 8.965 8.439 0.526
RESID 50 (D): N 123.826 123.826 121.111 2.715
RESID 50 (D): HA 4.624 4.624 4.658 -0.034
RESID 50 (D): C 173.380 173.380 175.924 -2.544
RESID 50 (D): CA 54.088 54.088 54.320 -0.232
RESID 50 (D): CB 42.867 42.867 41.833 1.034
RESID 50 (D): H 8.939 8.939 8.651 0.288
RESID 51 (R): N 127.794 127.794 123.862 3.932
RESID 51 (R): HA 4.045 4.045 4.367 -0.322
RESID 51 (R): C 173.101 173.101 175.938 -2.837
RESID 51 (R): CA 58.562 58.562 55.626 2.936
RESID 51 (R): CB 30.167 30.167 28.843 1.324
RESID 51 (R): H 8.958 8.958 8.597 0.361
RESID 52 (E): N 117.542 117.542 119.163 -1.621
RESID 52 (E): HA 4.278 4.278 4.376 -0.098
RESID 52 (E): C 172.201 172.201 176.978 -4.777
RESID 52 (E): CA 58.524 58.524 57.323 1.201
RESID 52 (E): CB 30.278 30.278 30.247 0.031
RESID 52 (E): H 8.561 8.561 8.001 0.560
RESID 53 (T): N 107.065 107.065 111.123 -4.058
RESID 53 (T): HA 4.436 4.436 4.539 -0.103
RESID 53 (T): C 173.851 173.851 175.082 -1.231
RESID 53 (T): CA 61.944 61.944 62.310 -0.366
RESID 53 (T): CB 71.197 71.197 70.207 0.990
RESID 53 (T): H 8.087 8.087 7.890 0.197
RESID 54 (G): N 111.295 111.295 109.900 1.395
RESID 54 (G): C 176.747 176.747 174.351 2.396
RESID 54 (G): CA 45.703 45.703 44.935 0.768
RESID 54 (G): H 8.423 8.423 7.806 0.617
RESID 55 (K): N 119.673 119.673 120.612 -0.939
RESID 55 (K): HA 4.353 4.353 4.298 0.055
RESID 55 (K): C 173.854 173.854 175.714 -1.860
RESID 55 (K): CA 55.842 55.842 57.132 -1.290
RESID 55 (K): CB 33.821 33.821 33.128 0.693
RESID 55 (K): H 7.767 7.767 8.004 -0.237
RESID 56 (L): N 122.426 122.426 114.944 7.482
RESID 56 (L): HA 4.356 4.356 4.837 -0.481
RESID 56 (L): C 172.534 172.534 176.715 -4.181
RESID 56 (L): CA 56.255 56.255 53.321 2.934
RESID 56 (L): CB 41.654 41.654 43.573 -1.919
RESID 56 (L): H 8.768 8.768 8.226 0.542
RESID 57 (K): N 118.264 118.264 120.778 -2.514
RESID 57 (K): HA 4.288 4.288 4.084 0.204
RESID 57 (K): C 173.648 173.648 177.716 -4.068
RESID 57 (K): CA 56.264 56.264 57.665 -1.401
RESID 57 (K): CB 34.062 34.062 32.505 1.557
RESID 57 (K): H 8.012 8.012 8.365 -0.353
RESID 58 (G): N 108.514 108.514 107.387 1.127
RESID 58 (G): C 177.876 177.876 172.325 5.551
RESID 58 (G): CA 46.364 46.364 45.233 1.131
RESID 58 (G): H 8.334 8.334 8.326 0.008
RESID 59 (E): N 116.119 116.119 116.453 -0.334
RESID 59 (E): HA 5.521 5.521 5.192 0.329
RESID 59 (E): C 173.860 173.860 173.452 0.408
RESID 59 (E): CA 53.025 53.025 54.176 -1.151
RESID 59 (E): CB 34.304 34.304 33.505 0.799
RESID 59 (E): H 7.202 7.202 7.535 -0.333
RESID 60 (A): N 123.607 123.607 123.178 0.429
RESID 60 (A): HA 5.607 5.607 4.614 0.993
RESID 60 (A): C 173.923 173.923 175.167 -1.244
RESID 60 (A): CA 50.943 50.943 51.152 -0.209
RESID 60 (A): CB 24.059 24.059 22.840 1.219
RESID 60 (A): H 8.930 8.930 8.897 0.033
RESID 61 (T): N 108.384 108.384 114.779 -6.395
RESID 61 (T): HA 5.743 5.743 4.335 1.408
RESID 61 (T): C 176.172 176.172 173.796 2.376
RESID 61 (T): CA 59.625 59.625 60.013 -0.388
RESID 61 (T): CB 71.224 71.224 69.232 1.992
RESID 61 (T): H 8.452 8.452 8.243 0.209
RESID 62 (V): N 120.200 120.200 126.125 -5.925
RESID 62 (V): HA 4.244 4.244 4.180 0.064
RESID 62 (V): C 175.994 175.994 174.709 1.285
RESID 62 (V): CA 61.426 61.426 60.671 0.755
RESID 62 (V): CB 34.685 34.685 33.922 0.763
RESID 62 (V): H 8.071 8.071 8.299 -0.228
RESID 63 (S): N 121.689 121.689 121.311 0.378
RESID 63 (S): HA 5.261 5.261 4.693 0.568
RESID 63 (S): C 177.943 177.943 173.460 4.483
RESID 63 (S): CA 57.662 57.662 56.590 1.072
RESID 63 (S): CB 64.427 64.427 64.177 0.250
RESID 63 (S): H 7.695 7.695 8.266 -0.571
RESID 64 (F): N 122.640 122.640 124.061 -1.421
RESID 64 (F): HA 4.854 4.854 5.104 -0.250
RESID 64 (F): C 174.605 174.605 176.235 -1.630
RESID 64 (F): CA 58.204 58.204 57.352 0.852
RESID 64 (F): CB 41.976 41.976 41.636 0.340
RESID 64 (F): H 9.025 9.025 7.884 1.141
RESID 65 (D): N 119.943 119.943 121.540 -1.597
RESID 65 (D): HA 4.435 4.435 4.555 -0.120
RESID 65 (D): C 174.396 174.396 176.112 -1.716
RESID 65 (D): CA 57.442 57.442 55.886 1.556
RESID 65 (D): CB 42.034 42.034 42.059 -0.025
RESID 65 (D): H 8.512 8.512 9.098 -0.586
RESID 66 (D): N 116.125 116.125 118.761 -2.636
RESID 66 (D): HA 5.399 5.399 5.071 0.328
RESID 66 (D): C 175.936 175.936 175.251 0.685
RESID 66 (D): CA 50.793 50.793 51.150 -0.357
RESID 66 (D): CB 42.919 42.919 41.948 0.971
RESID 66 (D): H 8.323 8.323 7.974 0.349
RESID 67 (P): HA 4.450 4.450 4.353 0.097
RESID 67 (P): CA 66.924 66.924 66.495 0.430
RESID 67 (P): CB 29.830 29.830 30.458 -0.628
RESID 68 (P): HA 4.419 4.419 4.350 0.069
RESID 68 (P): C 171.345 171.345 179.266 -7.921
RESID 68 (P): CA 66.235 66.235 66.096 0.139
RESID 68 (P): CB 30.997 30.997 31.071 -0.074
RESID 69 (S): N 114.544 114.544 114.384 0.160
RESID 69 (S): HA 4.036 4.036 3.995 0.041
RESID 69 (S): C 176.535 176.535 176.324 0.211
RESID 69 (S): CA 61.837 61.837 61.805 0.032
RESID 69 (S): CB 62.773 62.773 62.697 0.076
RESID 69 (S): H 8.004 8.004 8.285 -0.281
RESID 70 (A): N 122.649 122.649 124.069 -1.420
RESID 70 (A): HA 3.593 3.593 4.403 -0.810
RESID 70 (A): C 172.686 172.686 179.722 -7.036
RESID 70 (A): CA 55.036 55.036 55.664 -0.629
RESID 70 (A): CB 17.864 17.864 18.490 -0.626
RESID 70 (A): H 7.383 7.383 7.803 -0.420
RESID 71 (K): N 116.308 116.308 120.036 -3.728
RESID 71 (K): HA 3.775 3.775 4.007 -0.232
RESID 71 (K): C 172.333 172.333 178.683 -6.350
RESID 71 (K): CA 59.002 59.002 58.547 0.455
RESID 71 (K): CB 32.442 32.442 31.887 0.555
RESID 71 (K): H 7.159 7.159 7.786 -0.627
RESID 72 (A): N 119.806 119.806 120.968 -1.162
RESID 72 (A): HA 4.166 4.166 4.079 0.087
RESID 72 (A): C 170.530 170.530 179.719 -9.189
RESID 72 (A): CA 54.715 54.715 54.733 -0.018
RESID 72 (A): CB 17.820 17.820 17.880 -0.059
RESID 72 (A): H 7.924 7.924 8.480 -0.556
RESID 73 (A): N 120.524 120.524 121.197 -0.673
RESID 73 (A): HA 4.279 4.279 3.880 0.399
RESID 73 (A): C 171.039 171.039 179.408 -8.369
RESID 73 (A): CA 55.379 55.379 54.993 0.386
RESID 73 (A): CB 19.131 19.131 18.793 0.338
RESID 73 (A): H 8.104 8.104 8.089 0.015
RESID 74 (I): N 119.875 119.875 118.186 1.689
RESID 74 (I): HA 3.414 3.414 3.827 -0.413
RESID 74 (I): C 172.435 172.435 177.663 -5.228
RESID 74 (I): CA 65.844 65.844 65.234 0.610
RESID 74 (I): CB 38.743 38.743 37.873 0.870
RESID 74 (I): H 7.574 7.574 7.947 -0.373
RESID 75 (D): N 117.867 117.867 118.066 -0.199
RESID 75 (D): HA 4.311 4.311 4.388 -0.077
RESID 75 (D): C 172.054 172.054 176.364 -4.310
RESID 75 (D): CA 57.161 57.161 57.054 0.107
RESID 75 (D): CB 40.531 40.531 41.282 -0.751
RESID 75 (D): H 7.937 7.937 8.144 -0.207
RESID 76 (W): N 117.313 117.313 120.734 -3.421
RESID 76 (W): HA 4.356 4.356 4.431 -0.075
RESID 76 (W): C 173.272 173.272 176.495 -3.223
RESID 76 (W): CA 59.462 59.462 58.337 1.125
RESID 76 (W): CB 30.777 30.777 29.643 1.134
RESID 76 (W): H 8.475 8.475 7.338 1.137
RESID 77 (F): N 112.019 112.019 117.183 -5.164
RESID 77 (F): HA 4.648 4.648 4.080 0.568
RESID 77 (F): C 173.747 173.747 176.422 -2.675
RESID 77 (F): CA 59.921 59.921 60.284 -0.363
RESID 77 (F): CB 40.730 40.730 38.385 2.345
RESID 77 (F): H 8.488 8.488 7.175 1.313
RESID 78 (D): N 118.408 118.408 120.797 -2.389
RESID 78 (D): HA 4.464 4.464 4.528 -0.064
RESID 78 (D): C 172.542 172.542 176.122 -3.580
RESID 78 (D): CA 58.690 58.690 55.206 3.484
RESID 78 (D): CB 41.886 41.886 40.502 1.384
RESID 78 (D): H 7.978 7.978 8.586 -0.608
RESID 79 (G): N 115.548 115.548 106.643 8.905
RESID 79 (G): C 175.680 175.680 173.665 2.015
RESID 79 (G): CA 46.072 46.072 45.104 0.968
RESID 79 (G): H 8.615 8.615 8.590 0.025
RESID 80 (K): N 120.271 120.271 119.602 0.669
RESID 80 (K): HA 4.462 4.462 4.598 -0.136
RESID 80 (K): C 175.853 175.853 175.273 0.580
RESID 80 (K): CA 55.150 55.150 55.275 -0.125
RESID 80 (K): CB 32.426 32.426 33.868 -1.442
RESID 80 (K): H 8.013 8.013 8.259 -0.246
RESID 81 (E): N 115.765 115.765 118.257 -2.492
RESID 81 (E): HA 4.698 4.698 5.058 -0.360
RESID 81 (E): C 173.263 173.263 175.926 -2.663
RESID 81 (E): CA 55.924 55.924 55.429 0.495
RESID 81 (E): CB 32.042 32.042 31.479 0.563
RESID 81 (E): H 8.201 8.201 8.528 -0.327
RESID 82 (F): N 127.080 127.080 126.374 0.706
RESID 82 (F): HA 4.496 4.496 4.535 -0.039
RESID 82 (F): C 175.349 175.349 175.941 -0.592
RESID 82 (F): CA 56.716 56.716 56.187 0.529
RESID 82 (F): CB 41.994 41.994 39.840 2.154
RESID 82 (F): H 9.162 9.162 8.965 0.197
RESID 83 (S): N 125.136 125.136 121.255 3.881
RESID 83 (S): HA 3.803 3.803 4.221 -0.418
RESID 83 (S): C 175.543 175.543 174.158 1.385
RESID 83 (S): CA 58.371 58.371 59.591 -1.220
RESID 83 (S): CB 62.519 62.519 62.459 0.060
RESID 83 (S): H 9.193 9.193 9.240 -0.047
RESID 84 (G): N 103.581 103.581 106.930 -3.349
RESID 84 (G): C 177.188 177.188 174.215 2.973
RESID 84 (G): CA 45.052 45.052 44.828 0.224
RESID 84 (G): H 8.446 8.446 8.270 0.176
RESID 85 (N): N 119.051 119.051 121.719 -2.668
RESID 85 (N): HA 5.334 5.334 5.103 0.231
RESID 85 (N): C 178.020 178.020 172.913 5.107
RESID 85 (N): CA 50.471 50.471 51.695 -1.224
RESID 85 (N): CB 41.117 41.117 38.410 2.707
RESID 85 (N): H 7.762 7.762 8.180 -0.418
RESID 86 (P): HA 4.667 4.667 5.350 -0.683
RESID 86 (P): C 173.474 173.474 176.155 -2.681
RESID 86 (P): CA 62.710 62.710 62.321 0.389
RESID 86 (P): CB 31.870 31.870 33.316 -1.446
RESID 87 (I): N 117.270 117.270 115.161 2.109
RESID 87 (I): HA 5.146 5.146 5.347 -0.201
RESID 87 (I): C 174.495 174.495 174.373 0.122
RESID 87 (I): CA 59.491 59.491 58.576 0.915
RESID 87 (I): CB 41.671 41.671 42.916 -1.245
RESID 87 (I): H 8.469 8.469 9.159 -0.690
RESID 88 (K): N 122.271 122.271 120.760 1.511
RESID 88 (K): HA 5.192 5.192 4.758 0.434
RESID 88 (K): C 174.393 174.393 175.067 -0.674
RESID 88 (K): CA 54.138 54.138 54.532 -0.394
RESID 88 (K): CB 35.049 35.049 35.192 -0.143
RESID 88 (K): H 8.353 8.353 8.285 0.068
RESID 89 (V): N 125.661 125.661 125.973 -0.312
RESID 89 (V): HA 4.963 4.963 4.964 -0.001
RESID 89 (V): C 177.160 177.160 176.155 1.005
RESID 89 (V): CA 61.361 61.361 61.972 -0.611
RESID 89 (V): CB 34.770 34.770 33.243 1.527
RESID 89 (V): H 9.414 9.414 8.615 0.799
RESID 90 (S): N 119.538 119.538 120.286 -0.748
RESID 90 (S): HA 4.710 4.710 4.822 -0.112
RESID 90 (S): C 176.533 176.533 173.709 2.824
RESID 90 (S): CA 56.936 56.936 56.849 0.087
RESID 90 (S): CB 66.470 66.470 65.793 0.676
RESID 90 (S): H 8.945 8.945 8.535 0.410
RESID 91 (F): N 120.115 120.115 123.457 -3.342
RESID 91 (F): HA 4.673 4.673 4.577 0.096
RESID 91 (F): C 173.349 173.349 175.166 -1.817
RESID 91 (F): CA 61.155 61.155 55.749 5.406
RESID 91 (F): CB 39.503 39.503 37.978 1.525
RESID 91 (F): H 8.919 8.919 8.823 0.096
RESID 92 (A): N 124.386 124.386 126.772 -2.386
RESID 92 (A): HA 4.356 4.356 3.959 0.397
RESID 92 (A): C 172.984 172.984 176.266 -3.282
RESID 92 (A): CA 52.098 52.098 52.115 -0.017
RESID 92 (A): CB 19.406 19.406 17.752 1.654
RESID 92 (A): H 8.563 8.563 8.212 0.351
RESID 93 (T): N 116.073 116.073 113.119 2.954
RESID 93 (T): HA 4.208 4.208 3.439 0.769
RESID 93 (T): C 176.032 176.032 174.080 1.952
RESID 93 (T): CA 62.255 62.255 62.979 -0.724
RESID 93 (T): CB 69.708 69.708 68.515 1.193
RESID 93 (T): H 8.312 8.312 6.617 1.695
RESID 94 (R): N 124.359 124.359 118.101 6.258
RESID 94 (R): HA 4.337 4.337 4.027 0.310
RESID 94 (R): C 174.426 174.426 176.712 -2.286
RESID 94 (R): CA 56.055 56.055 56.987 -0.932
RESID 94 (R): CB 30.911 30.911 29.944 0.967
RESID 94 (R): H 8.493 8.493 8.457 0.036
RESID 95 (R): N 122.515 122.515 120.131 2.384
RESID 95 (R): HA 4.228 4.228 4.366 -0.138
RESID 95 (R): C 174.306 174.306 175.391 -1.085
RESID 95 (R): CA 56.142 56.142 55.254 0.888
RESID 95 (R): CB 30.966 30.966 28.847 2.119
RESID 95 (R): H 8.343 8.343 8.560 -0.217
RESID 96 (A): N 125.127 125.127 125.325 -0.198
RESID 96 (A): HA 4.209 4.209 4.082 0.127
RESID 96 (A): C 173.226 173.226 177.342 -4.116
RESID 96 (A): CA 52.770 52.770 52.188 0.582
RESID 96 (A): CB 19.193 19.193 19.195 -0.002
RESID 96 (A): H 8.402 8.402 7.717 0.685
RESID 97 (D): N 118.483 118.483 117.626 0.857
RESID 97 (D): HA 4.498 4.498 4.293 0.205
RESID 97 (D): C 174.302 174.302 175.266 -0.964
RESID 97 (D): CA 54.091 54.091 55.852 -1.761
RESID 97 (D): CB 40.907 40.907 40.778 0.129
RESID 97 (D): H 8.206 8.206 8.235 -0.029
RESID 98 (F): N 120.321 120.321 120.441 -0.120
RESID 98 (F): HA 4.490 4.490 4.580 -0.090
RESID 98 (F): C 174.878 174.878 175.324 -0.446
RESID 98 (F): CA 58.160 58.160 57.475 0.685
RESID 98 (F): CB 39.303 39.303 38.853 0.450
RESID 98 (F): H 7.990 7.990 8.187 -0.197
RESID 99 (N): N 120.016 120.016 117.259 2.757
RESID 99 (N): HA 4.609 4.609 4.375 0.234
RESID 99 (N): C 175.348 175.348 174.771 0.577
RESID 99 (N): CA 53.313 53.313 54.105 -0.791
RESID 99 (N): CB 38.727 38.727 38.037 0.690
RESID 99 (N): H 8.336 8.336 8.371 -0.035
RESID 100 (R): N 121.374 121.374 118.850 2.524
RESID 100 (R): HA 4.273 4.273 4.371 -0.098
RESID 100 (R): C 173.627 173.627 176.577 -2.950
RESID 100 (R): CA 56.492 56.492 55.935 0.557
RESID 100 (R): CB 30.519 30.519 30.994 -0.475
RESID 100 (R): H 8.181 8.181 7.970 0.211
RESID 101 (G): N 109.586 109.586 107.642 1.944
RESID 101 (G): C 175.739 175.739 174.877 0.862
RESID 101 (G): CA 45.380 45.380 44.312 1.069
RESID 101 (G): H 8.413 8.413 8.233 0.180
RESID 102 (G): N 108.692 108.692 109.066 -0.374
RESID 102 (G): C 176.286 176.286 175.699 0.587
RESID 102 (G): CA 45.338 45.338 45.544 -0.205
RESID 102 (G): H 8.281 8.281 8.467 -0.186
RESID 103 (G): N 108.844 108.844 108.890 -0.046
RESID 103 (G): C 175.798 175.798 175.054 0.744
RESID 103 (G): CA 45.346 45.346 44.713 0.633
RESID 103 (G): H 8.364 8.364 8.450 -0.086
RESID 104 (N): N 118.527 118.527 120.007 -1.480
RESID 104 (N): HA 4.718 4.718 4.461 0.257
RESID 104 (N): C 174.547 174.547 174.839 -0.292
RESID 104 (N): CA 53.209 53.209 54.124 -0.915
RESID 104 (N): CB 38.879 38.879 38.138 0.741
RESID 104 (N): H 8.438 8.438 8.132 0.306
RESID 105 (G): N 109.166 109.166 108.101 1.065
RESID 105 (G): C 176.074 176.074 173.260 2.814
RESID 105 (G): CA 45.602 45.602 45.375 0.227
RESID 105 (G): H 8.477 8.477 8.222 0.255
RESID 106 (R): N 120.341 120.341 123.522 -3.181
RESID 106 (R): HA 4.351 4.351 4.693 -0.342
RESID 106 (R): C 173.491 173.491 176.714 -3.223
RESID 106 (R): CA 56.227 56.227 55.114 1.113
RESID 106 (R): CB 30.629 30.629 30.357 0.272
RESID 106 (R): H 8.244 8.244 8.384 -0.140
RESID 107 (G): N 109.856 109.856 112.212 -2.356
RESID 107 (G): C 175.834 175.834 175.073 0.761
RESID 107 (G): CA 45.441 45.441 44.400 1.041
RESID 107 (G): H 8.522 8.522 8.310 0.212
N HA C CA CB H
RESID 3 (D): 1.553 -0.134 -0.967 0.729 1.346 -0.309
RESID 4 (N): 1.536 -0.216 -0.542 1.413 -1.537 0.983
RESID 5 (S): 1.334 -0.355 2.611 3.197 -0.502 -0.248
RESID 6 (D): 0.379 0.116 -0.454 -1.558 0.400 -0.083
RESID 7 (N): 2.210 0.344 1.056 -0.242 0.072 0.033
RESID 8 (N): 0.698 0.434 -0.740 -1.438 0.210 -0.262
RESID 9 (T): 1.655 1.167 2.559 -0.908 2.763 0.874
RESID 10 (I): -2.869 0.205 2.244 0.618 -1.010 0.025
RESID 11 (F): 4.367 0.596 2.133 -1.107 0.636 1.474
RESID 12 (V): 2.340 0.466 1.838 -1.617 2.569 0.227
RESID 13 (Q): -4.657 0.246 -0.091 0.139 3.731 -0.075
RESID 14 (G): -3.524 ----- 2.733 0.071 ----- -0.703
RESID 15 (L): -4.412 -0.828 -3.132 1.086 0.021 0.823
RESID 16 (G): -0.829 ----- 4.399 -1.392 ----- -0.034
RESID 17 (E): -5.369 -0.312 -1.410 0.890 1.048 -0.062
RESID 18 (N): -0.241 0.399 1.873 0.179 -0.684 0.608
RESID 19 (V): -2.882 0.591 2.873 -2.396 1.970 -0.685
RESID 20 (T): -6.368 0.197 1.015 -1.885 1.263 -0.304
RESID 21 (I): -1.157 -0.114 -4.239 0.059 -0.192 0.409
RESID 22 (E): -2.376 -0.083 -6.802 0.701 0.284 0.272
RESID 23 (S): 0.296 0.114 -4.092 -0.197 0.226 0.244
RESID 24 (V): 1.858 -0.286 -4.897 0.407 -0.002 -0.277
RESID 25 (A): 1.323 -0.261 -7.771 0.629 -0.560 0.333
RESID 26 (D): -2.493 -0.265 -5.171 0.774 -0.357 0.142
RESID 27 (Y): 0.558 -0.496 -3.331 1.989 0.630 -0.413
RESID 28 (F): -6.258 0.112 -1.851 6.395 1.482 -0.114
RESID 29 (K): 1.587 0.001 -2.753 2.439 -0.496 0.406
RESID 30 (Q): -1.434 -0.117 -2.956 0.150 0.830 -0.575
RESID 31 (I): -2.169 0.270 0.520 -3.590 1.733 -0.299
RESID 32 (G): 2.374 ----- 8.265 0.563 ----- 0.164
RESID 33 (I): -2.891 -0.371 -2.046 1.268 -0.980 -0.024
RESID 34 (I): 3.769 -0.750 -1.632 0.402 -0.327 -0.118
RESID 35 (K): 0.832 -0.053 -0.963 0.704 2.309 -0.201
RESID 36 (T): -3.059 0.143 1.719 -2.685 1.273 0.174
RESID 37 (N): 2.484 -0.323 -1.504 0.803 -1.009 -0.267
RESID 38 (K): 4.819 -0.249 -3.810 -0.086 0.358 0.222
RESID 39 (K): 0.475 -0.140 -4.582 0.845 0.120 0.207
RESID 40 (T): -4.102 -0.123 -1.632 -0.638 -0.066 0.031
RESID 41 (G): -0.542 ----- 3.209 -0.027 ----- 0.232
RESID 42 (Q): 0.638 -0.180 3.798 0.947 -0.699 -0.254
RESID 43 (P): ----- 0.278 -3.552 -1.427 0.748 -----
RESID 44 (M): 2.207 -0.319 0.875 0.245 -3.902 0.551
RESID 45 (I): 2.270 0.360 2.327 -0.900 -0.287 -0.585
RESID 46 (N): 0.556 0.022 3.584 0.011 -0.172 -0.252
RESID 47 (L): 1.273 0.281 -1.788 -0.690 -2.548 0.372
RESID 48 (Y): 0.327 -0.075 -1.882 1.854 0.254 -0.655
RESID 49 (T): 2.274 0.201 2.877 1.085 0.799 0.526
RESID 50 (D): 2.715 -0.034 -2.544 -0.232 1.034 0.288
RESID 51 (R): 3.932 -0.322 -2.837 2.936 1.324 0.361
RESID 52 (E): -1.621 -0.098 -4.777 1.201 0.031 0.560
RESID 53 (T): -4.058 -0.103 -1.231 -0.366 0.990 0.197
RESID 54 (G): 1.395 ----- 2.396 0.768 ----- 0.617
RESID 55 (K): -0.939 0.055 -1.860 -1.290 0.693 -0.237
RESID 56 (L): 7.482 -0.481 -4.181 2.934 -1.919 0.542
RESID 57 (K): -2.514 0.204 -4.068 -1.401 1.557 -0.353
RESID 58 (G): 1.127 ----- 5.551 1.131 ----- 0.008
RESID 59 (E): -0.334 0.329 0.408 -1.151 0.799 -0.333
RESID 60 (A): 0.429 0.993 -1.244 -0.209 1.219 0.033
RESID 61 (T): -6.395 1.408 2.376 -0.388 1.992 0.209
RESID 62 (V): -5.925 0.064 1.285 0.755 0.763 -0.228
RESID 63 (S): 0.378 0.568 4.483 1.072 0.250 -0.571
RESID 64 (F): -1.421 -0.250 -1.630 0.852 0.340 1.141
RESID 65 (D): -1.597 -0.120 -1.716 1.556 -0.025 -0.586
RESID 66 (D): -2.636 0.328 0.685 -0.357 0.971 0.349
RESID 67 (P): ----- 0.097 ----- 0.430 -0.628 -----
RESID 68 (P): ----- 0.069 -7.921 0.139 -0.074 -----
RESID 69 (S): 0.160 0.041 0.211 0.032 0.076 -0.281
RESID 70 (A): -1.420 -0.810 -7.036 -0.629 -0.626 -0.420
RESID 71 (K): -3.728 -0.232 -6.350 0.455 0.555 -0.627
RESID 72 (A): -1.162 0.087 -9.189 -0.018 -0.059 -0.556
RESID 73 (A): -0.673 0.399 -8.369 0.386 0.338 0.015
RESID 74 (I): 1.689 -0.413 -5.228 0.610 0.870 -0.373
RESID 75 (D): -0.199 -0.077 -4.310 0.107 -0.751 -0.207
RESID 76 (W): -3.421 -0.075 -3.223 1.125 1.134 1.137
RESID 77 (F): -5.164 0.568 -2.675 -0.363 2.345 1.313
RESID 78 (D): -2.389 -0.064 -3.580 3.484 1.384 -0.608
RESID 79 (G): 8.905 ----- 2.015 0.968 ----- 0.025
RESID 80 (K): 0.669 -0.136 0.580 -0.125 -1.442 -0.246
RESID 81 (E): -2.492 -0.360 -2.663 0.495 0.563 -0.327
RESID 82 (F): 0.706 -0.039 -0.592 0.529 2.154 0.197
RESID 83 (S): 3.881 -0.418 1.385 -1.220 0.060 -0.047
RESID 84 (G): -3.349 ----- 2.973 0.224 ----- 0.176
RESID 85 (N): -2.668 0.231 5.107 -1.224 2.707 -0.418
RESID 86 (P): ----- -0.683 -2.681 0.389 -1.446 -----
RESID 87 (I): 2.109 -0.201 0.122 0.915 -1.245 -0.690
RESID 88 (K): 1.511 0.434 -0.674 -0.394 -0.143 0.068
RESID 89 (V): -0.312 -0.001 1.005 -0.611 1.527 0.799
RESID 90 (S): -0.748 -0.112 2.824 0.087 0.676 0.410
RESID 91 (F): -3.342 0.096 -1.817 5.406 1.525 0.096
RESID 92 (A): -2.386 0.397 -3.282 -0.017 1.654 0.351
RESID 93 (T): 2.954 0.769 1.952 -0.724 1.193 1.695
RESID 94 (R): 6.258 0.310 -2.286 -0.932 0.967 0.036
RESID 95 (R): 2.384 -0.138 -1.085 0.888 2.119 -0.217
RESID 96 (A): -0.198 0.127 -4.116 0.582 -0.002 0.685
RESID 97 (D): 0.857 0.205 -0.964 -1.761 0.129 -0.029
RESID 98 (F): -0.120 -0.090 -0.446 0.685 0.450 -0.197
RESID 99 (N): 2.757 0.234 0.577 -0.791 0.690 -0.035
RESID 100 (R): 2.524 -0.098 -2.950 0.557 -0.475 0.211
RESID 101 (G): 1.944 ----- 0.862 1.069 ----- 0.180
RESID 102 (G): -0.374 ----- 0.587 -0.205 ----- -0.186
RESID 103 (G): -0.046 ----- 0.744 0.633 ----- -0.086
RESID 104 (N): -1.480 0.257 -0.292 -0.915 0.741 0.306
RESID 105 (G): 1.065 ----- 2.814 0.227 ----- 0.255
RESID 106 (R): -3.181 -0.342 -3.223 1.113 0.272 -0.140
RESID 107 (G): -2.356 ----- 0.761 1.041 ----- 0.212
DATA CS_STAT_INFO N RMS: 2.886 ppm Count: 102 Average Difference: 0.201 +/- 2.893 ppm
DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 114 Average Difference: -0.069 +/- 0.366 ppm
DATA CS_STAT_INFO C RMS: 3.330 ppm Count: 105 Average Difference: 0.865 +/- 3.231 ppm
DATA CS_STAT_INFO CA RMS: 1.422 ppm Count: 106 Average Difference: -0.268 +/- 1.403 ppm
DATA CS_STAT_INFO CB RMS: 1.251 ppm Count: 93 Average Difference: -0.429 +/- 1.182 ppm
DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 102 Average Difference: -0.071 +/- 0.476 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 120.547 1.145
RESID 2 (Q): HA 4.266 4.266 4.053 0.213
RESID 2 (Q): C 175.248 175.248 175.391 -0.143
RESID 2 (Q): CA 55.996 55.996 56.504 -0.508
RESID 2 (Q): CB 29.639 29.639 28.196 1.443
RESID 2 (Q): H 8.621 8.621 8.590 0.031
RESID 3 (D): N 121.801 121.801 121.582 0.219
RESID 3 (D): HA 4.568 4.568 4.728 -0.160
RESID 3 (D): C 174.336 174.336 175.204 -0.868
RESID 3 (D): CA 54.062 54.062 53.990 0.072
RESID 3 (D): CB 41.071 41.071 39.984 1.087
RESID 3 (D): H 8.436 8.436 8.454 -0.018
RESID 4 (N): N 120.292 120.292 119.428 0.864
RESID 4 (N): HA 4.637 4.637 4.598 0.039
RESID 4 (N): C 174.415 174.415 175.813 -1.398
RESID 4 (N): CA 53.861 53.861 54.156 -0.295
RESID 4 (N): CB 38.534 38.534 39.271 -0.737
RESID 4 (N): H 8.528 8.528 7.785 0.743
RESID 5 (S): N 117.091 117.091 120.076 -2.985
RESID 5 (S): HA 4.163 4.163 4.588 -0.425
RESID 5 (S): C 176.370 176.370 174.845 1.525
RESID 5 (S): CA 60.846 60.846 59.486 1.360
RESID 5 (S): CB 63.136 63.136 63.805 -0.669
RESID 5 (S): H 8.470 8.470 8.450 0.020
RESID 6 (D): N 119.436 119.436 122.695 -3.259
RESID 6 (D): HA 4.695 4.695 4.611 0.084
RESID 6 (D): C 175.048 175.048 175.056 -0.008
RESID 6 (D): CA 53.094 53.094 54.436 -1.342
RESID 6 (D): CB 40.935 40.935 40.339 0.596
RESID 6 (D): H 8.218 8.218 8.124 0.094
RESID 7 (N): N 119.696 119.696 115.504 4.192
RESID 7 (N): HA 4.628 4.628 4.462 0.166
RESID 7 (N): C 176.539 176.539 175.009 1.530
RESID 7 (N): CA 53.158 53.158 53.608 -0.450
RESID 7 (N): CB 38.859 38.859 37.505 1.354
RESID 7 (N): H 7.734 7.734 8.142 -0.408
RESID 8 (N): N 119.436 119.436 118.222 1.214
RESID 8 (N): HA 4.868 4.868 4.444 0.424
RESID 8 (N): C 175.327 175.327 175.525 -0.198
RESID 8 (N): CA 53.204 53.204 55.373 -2.169
RESID 8 (N): CB 38.495 38.495 38.810 -0.315
RESID 8 (N): H 8.350 8.350 8.820 -0.470
RESID 9 (T): N 118.650 118.650 113.850 4.800
RESID 9 (T): HA 5.557 5.557 4.310 1.247
RESID 9 (T): C 177.117 177.117 174.773 2.344
RESID 9 (T): CA 62.314 62.314 63.566 -1.252
RESID 9 (T): CB 71.225 71.225 67.631 3.594
RESID 9 (T): H 8.428 8.428 7.677 0.751
RESID 10 (I): N 118.556 118.556 122.485 -3.929
RESID 10 (I): HA 5.165 5.165 4.685 0.480
RESID 10 (I): C 176.837 176.837 174.522 2.315
RESID 10 (I): CA 59.298 59.298 59.289 0.009
RESID 10 (I): CB 39.880 39.880 39.875 0.005
RESID 10 (I): H 8.770 8.770 8.832 -0.062
RESID 11 (F): N 123.798 123.798 121.177 2.621
RESID 11 (F): HA 5.420 5.420 4.902 0.518
RESID 11 (F): C 177.066 177.066 174.454 2.612
RESID 11 (F): CA 55.362 55.362 55.486 -0.124
RESID 11 (F): CB 41.868 41.868 41.299 0.569
RESID 11 (F): H 9.548 9.548 8.369 1.179
RESID 12 (V): N 127.993 127.993 126.505 1.488
RESID 12 (V): HA 4.958 4.958 5.371 -0.413
RESID 12 (V): C 176.965 176.965 175.000 1.965
RESID 12 (V): CA 59.835 59.835 60.493 -0.658
RESID 12 (V): CB 34.800 34.800 32.658 2.142
RESID 12 (V): H 8.940 8.940 9.496 -0.556
RESID 13 (Q): N 122.289 122.289 127.400 -5.111
RESID 13 (Q): HA 4.779 4.779 4.864 -0.085
RESID 13 (Q): C 175.631 175.631 175.635 -0.004
RESID 13 (Q): CA 54.110 54.110 54.485 -0.375
RESID 13 (Q): CB 34.132 34.132 31.573 2.559
RESID 13 (Q): H 8.747 8.747 8.266 0.481
RESID 14 (G): N 109.212 109.212 114.363 -5.151
RESID 14 (G): C 175.436 175.436 172.840 2.596
RESID 14 (G): CA 45.430 45.430 45.362 0.068
RESID 14 (G): H 8.236 8.236 9.176 -0.940
RESID 15 (L): N 117.824 117.824 118.834 -1.010
RESID 15 (L): HA 3.706 3.706 4.552 -0.846
RESID 15 (L): C 174.111 174.111 178.845 -4.734
RESID 15 (L): CA 55.718 55.718 54.647 1.071
RESID 15 (L): CB 42.433 42.433 41.563 0.870
RESID 15 (L): H 8.442 8.442 7.068 1.374
RESID 16 (G): N 105.063 105.063 107.184 -2.121
RESID 16 (G): C 177.771 177.771 174.898 2.873
RESID 16 (G): CA 44.094 44.094 46.508 -2.414
RESID 16 (G): H 8.006 8.006 8.605 -0.599
RESID 17 (E): N 113.781 113.781 121.122 -7.341
RESID 17 (E): HA 4.119 4.119 4.430 -0.311
RESID 17 (E): C 173.937 173.937 175.246 -1.309
RESID 17 (E): CA 57.281 57.281 55.454 1.827
RESID 17 (E): CB 30.436 30.436 29.704 0.732
RESID 17 (E): H 8.134 8.134 7.945 0.189
RESID 18 (N): N 116.660 116.660 117.217 -0.557
RESID 18 (N): HA 4.941 4.941 4.511 0.430
RESID 18 (N): C 175.900 175.900 175.081 0.819
RESID 18 (N): CA 52.478 52.478 53.353 -0.875
RESID 18 (N): CB 38.485 38.485 39.206 -0.721
RESID 18 (N): H 8.407 8.407 7.788 0.619
RESID 19 (V): N 118.323 118.323 123.316 -4.993
RESID 19 (V): HA 4.152 4.152 3.703 0.449
RESID 19 (V): C 177.655 177.655 174.773 2.882
RESID 19 (V): CA 61.877 61.877 64.065 -2.188
RESID 19 (V): CB 32.513 32.513 29.924 2.589
RESID 19 (V): H 6.855 6.855 8.282 -1.427
RESID 20 (T): N 111.636 111.636 111.036 0.600
RESID 20 (T): HA 4.719 4.719 4.463 0.256
RESID 20 (T): C 175.266 175.266 174.398 0.868
RESID 20 (T): CA 58.698 58.698 60.340 -1.642
RESID 20 (T): CB 72.948 72.948 71.458 1.490
RESID 20 (T): H 7.328 7.328 7.671 -0.343
RESID 21 (I): N 122.147 122.147 122.941 -0.794
RESID 21 (I): HA 3.518 3.518 3.826 -0.308
RESID 21 (I): C 173.198 173.198 177.612 -4.414
RESID 21 (I): CA 65.772 65.772 62.978 2.794
RESID 21 (I): CB 37.583 37.583 37.108 0.475
RESID 21 (I): H 9.074 9.074 8.741 0.333
RESID 22 (E): N 118.154 118.154 119.702 -1.548
RESID 22 (E): HA 3.986 3.986 4.018 -0.032
RESID 22 (E): C 171.799 171.799 178.214 -6.415
RESID 22 (E): CA 60.613 60.613 59.537 1.076
RESID 22 (E): CB 28.791 28.791 28.432 0.359
RESID 22 (E): H 8.814 8.814 8.725 0.089
RESID 23 (S): N 115.921 115.921 115.533 0.388
RESID 23 (S): HA 4.384 4.384 4.271 0.113
RESID 23 (S): C 172.447 172.447 176.721 -4.274
RESID 23 (S): CA 61.239 61.239 60.984 0.255
RESID 23 (S): CB 62.838 62.838 63.106 -0.268
RESID 23 (S): H 8.236 8.236 7.613 0.623
RESID 24 (V): N 124.867 124.867 123.293 1.574
RESID 24 (V): HA 3.748 3.748 4.265 -0.517
RESID 24 (V): C 173.016 173.016 178.184 -5.168
RESID 24 (V): CA 67.254 67.254 66.095 1.159
RESID 24 (V): CB 31.533 31.533 31.381 0.152
RESID 24 (V): H 7.973 7.973 7.654 0.319
RESID 25 (A): N 123.198 123.198 121.508 1.690
RESID 25 (A): HA 3.899 3.899 4.031 -0.132
RESID 25 (A): C 171.061 171.061 178.868 -7.807
RESID 25 (A): CA 55.695 55.695 54.971 0.724
RESID 25 (A): CB 17.738 17.738 18.295 -0.557
RESID 25 (A): H 8.695 8.695 8.602 0.093
RESID 26 (D): N 115.503 115.503 118.897 -3.394
RESID 26 (D): HA 4.323 4.323 4.573 -0.250
RESID 26 (D): C 173.108 173.108 178.346 -5.238
RESID 26 (D): CA 57.323 57.323 56.776 0.547
RESID 26 (D): CB 41.052 41.052 41.241 -0.189
RESID 26 (D): H 8.312 8.312 8.377 -0.065
RESID 27 (Y): N 119.224 119.224 118.962 0.262
RESID 27 (Y): HA 4.200 4.200 4.590 -0.390
RESID 27 (Y): C 172.908 172.908 176.638 -3.730
RESID 27 (Y): CA 61.016 61.016 59.489 1.527
RESID 27 (Y): CB 39.932 39.932 39.309 0.623
RESID 27 (Y): H 7.533 7.533 7.930 -0.397
RESID 28 (F): N 112.595 112.595 119.113 -6.518
RESID 28 (F): HA 4.330 4.330 3.929 0.401
RESID 28 (F): C 173.082 173.082 175.011 -1.929
RESID 28 (F): CA 61.784 61.784 56.998 4.786
RESID 28 (F): CB 40.003 40.003 38.587 1.417
RESID 28 (F): H 7.974 7.974 8.299 -0.325
RESID 29 (K): N 118.820 118.820 117.514 1.306
RESID 29 (K): HA 4.917 4.917 4.865 0.052
RESID 29 (K): C 173.682 173.682 176.812 -3.130
RESID 29 (K): CA 58.280 58.280 56.040 2.240
RESID 29 (K): CB 31.291 31.291 31.816 -0.525
RESID 29 (K): H 8.325 8.325 7.616 0.709
RESID 30 (Q): N 116.232 116.232 117.817 -1.585
RESID 30 (Q): HA 4.135 4.135 4.366 -0.231
RESID 30 (Q): C 173.790 173.790 177.073 -3.283
RESID 30 (Q): CA 57.546 57.546 57.350 0.196
RESID 30 (Q): CB 29.898 29.898 29.134 0.765
RESID 30 (Q): H 7.518 7.518 8.222 -0.704
RESID 31 (I): N 116.489 116.489 118.475 -1.986
RESID 31 (I): HA 4.239 4.239 4.165 0.074
RESID 31 (I): C 175.599 175.599 176.132 -0.533
RESID 31 (I): CA 58.221 58.221 61.867 -3.647
RESID 31 (I): CB 40.334 40.334 38.980 1.354
RESID 31 (I): H 7.809 7.809 8.531 -0.722
RESID 32 (G): N 107.416 107.416 105.752 1.664
RESID 32 (G): C 180.182 180.182 172.176 8.006
RESID 32 (G): CA 44.994 44.994 44.782 0.212
RESID 32 (G): H 7.344 7.344 7.646 -0.302
RESID 33 (I): N 117.784 117.784 120.951 -3.167
RESID 33 (I): HA 4.089 4.089 4.501 -0.412
RESID 33 (I): C 173.301 173.301 175.189 -1.888
RESID 33 (I): CA 61.641 61.641 60.773 0.868
RESID 33 (I): CB 38.659 38.659 39.313 -0.654
RESID 33 (I): H 8.173 8.173 8.471 -0.298
RESID 34 (I): N 131.781 131.781 126.805 4.976
RESID 34 (I): HA 3.787 3.787 4.163 -0.376
RESID 34 (I): C 174.663 174.663 175.631 -0.968
RESID 34 (I): CA 61.370 61.370 59.749 1.621
RESID 34 (I): CB 37.995 37.995 39.286 -1.291
RESID 34 (I): H 8.687 8.687 8.549 0.138
RESID 35 (K): N 130.372 130.372 126.425 3.947
RESID 35 (K): HA 4.084 4.084 4.276 -0.192
RESID 35 (K): C 175.376 175.376 176.318 -0.942
RESID 35 (K): CA 57.473 57.473 56.962 0.511
RESID 35 (K): CB 33.664 33.664 31.400 2.264
RESID 35 (K): H 8.680 8.680 8.525 0.155
RESID 36 (T): N 118.312 118.312 120.062 -1.750
RESID 36 (T): HA 4.415 4.415 4.359 0.056
RESID 36 (T): C 176.394 176.394 174.231 2.163
RESID 36 (T): CA 61.340 61.340 62.732 -1.392
RESID 36 (T): CB 70.809 70.809 69.306 1.502
RESID 36 (T): H 8.456 8.456 8.464 -0.008
RESID 37 (N): N 124.092 124.092 123.155 0.937
RESID 37 (N): HA 4.530 4.530 4.874 -0.344
RESID 37 (N): C 174.235 174.235 175.886 -1.651
RESID 37 (N): CA 53.064 53.064 51.958 1.106
RESID 37 (N): CB 38.927 38.927 39.564 -0.637
RESID 37 (N): H 8.794 8.794 9.119 -0.325
RESID 38 (K): N 127.969 127.969 123.237 4.732
RESID 38 (K): HA 4.004 4.004 4.205 -0.201
RESID 38 (K): C 172.702 172.702 176.889 -4.187
RESID 38 (K): CA 58.458 58.458 58.936 -0.478
RESID 38 (K): CB 32.167 32.167 31.930 0.237
RESID 38 (K): H 8.962 8.962 8.641 0.321
RESID 39 (K): N 117.413 117.413 118.349 -0.936
RESID 39 (K): HA 4.258 4.258 4.254 0.004
RESID 39 (K): C 172.261 172.261 177.629 -5.368
RESID 39 (K): CA 58.319 58.319 58.167 0.152
RESID 39 (K): CB 32.797 32.797 32.435 0.361
RESID 39 (K): H 8.314 8.314 8.077 0.237
RESID 40 (T): N 105.547 105.547 107.119 -1.572
RESID 40 (T): HA 4.465 4.465 4.552 -0.087
RESID 40 (T): C 174.021 174.021 175.901 -1.880
RESID 40 (T): CA 61.260 61.260 61.640 -0.380
RESID 40 (T): CB 70.997 70.997 69.701 1.296
RESID 40 (T): H 7.422 7.422 7.671 -0.249
RESID 41 (G): N 111.631 111.631 111.455 0.176
RESID 41 (G): C 176.727 176.727 173.787 2.940
RESID 41 (G): CA 45.730 45.730 45.469 0.261
RESID 41 (G): H 8.644 8.644 8.492 0.152
RESID 42 (Q): N 118.894 118.894 117.851 1.043
RESID 42 (Q): HA 4.669 4.669 4.860 -0.191
RESID 42 (Q): C 177.178 177.178 173.308 3.870
RESID 42 (Q): CA 53.581 53.581 52.289 1.292
RESID 42 (Q): CB 29.230 29.230 29.100 0.130
RESID 42 (Q): H 7.662 7.662 7.629 0.033
RESID 43 (P): HA 4.595 4.595 4.279 0.316
RESID 43 (P): C 172.629 172.629 176.085 -3.456
RESID 43 (P): CA 62.822 62.822 63.478 -0.656
RESID 43 (P): CB 32.696 32.696 32.195 0.501
RESID 44 (M): N 124.162 124.162 120.498 3.664
RESID 44 (M): HA 4.432 4.432 4.668 -0.236
RESID 44 (M): C 176.474 176.474 174.352 2.122
RESID 44 (M): CA 55.419 55.419 54.370 1.049
RESID 44 (M): CB 30.555 30.555 35.418 -4.863
RESID 44 (M): H 8.874 8.874 8.427 0.447
RESID 45 (I): N 126.237 126.237 123.408 2.829
RESID 45 (I): HA 4.802 4.802 4.567 0.235
RESID 45 (I): C 176.415 176.415 174.285 2.130
RESID 45 (I): CA 59.216 59.216 60.015 -0.799
RESID 45 (I): CB 42.226 42.226 42.734 -0.508
RESID 45 (I): H 7.730 7.730 8.403 -0.673
RESID 46 (N): N 124.735 124.735 123.964 0.771
RESID 46 (N): HA 4.941 4.941 5.046 -0.105
RESID 46 (N): C 176.836 176.836 173.724 3.112
RESID 46 (N): CA 51.561 51.561 51.285 0.276
RESID 46 (N): CB 40.470 40.470 40.132 0.338
RESID 46 (N): H 8.384 8.384 8.977 -0.593
RESID 47 (L): N 122.487 122.487 120.043 2.444
RESID 47 (L): HA 4.715 4.715 4.914 -0.199
RESID 47 (L): C 174.190 174.190 175.990 -1.800
RESID 47 (L): CA 53.332 53.332 54.542 -1.210
RESID 47 (L): CB 42.277 42.277 44.301 -2.024
RESID 47 (L): H 8.594 8.594 8.198 0.396
RESID 48 (Y): N 121.842 121.842 123.666 -1.824
RESID 48 (Y): HA 4.767 4.767 4.777 -0.010
RESID 48 (Y): C 173.649 173.649 175.710 -2.061
RESID 48 (Y): CA 57.894 57.894 58.429 -0.535
RESID 48 (Y): CB 39.199 39.199 40.453 -1.254
RESID 48 (Y): H 7.666 7.666 9.277 -1.611
RESID 49 (T): N 116.554 116.554 113.285 3.269
RESID 49 (T): HA 4.806 4.806 4.680 0.126
RESID 49 (T): C 176.654 176.654 173.014 3.640
RESID 49 (T): CA 60.693 60.693 59.732 0.961
RESID 49 (T): CB 71.437 71.437 71.981 -0.544
RESID 49 (T): H 8.965 8.965 8.273 0.692
RESID 50 (D): N 123.826 123.826 121.497 2.329
RESID 50 (D): HA 4.624 4.624 4.822 -0.198
RESID 50 (D): C 173.380 173.380 176.482 -3.102
RESID 50 (D): CA 54.088 54.088 54.665 -0.577
RESID 50 (D): CB 42.867 42.867 42.146 0.721
RESID 50 (D): H 8.939 8.939 8.755 0.184
RESID 51 (R): N 127.794 127.794 119.490 8.304
RESID 51 (R): HA 4.045 4.045 4.457 -0.411
RESID 51 (R): C 173.101 173.101 175.449 -2.348
RESID 51 (R): CA 58.562 58.562 55.902 2.660
RESID 51 (R): CB 30.167 30.167 29.672 0.495
RESID 51 (R): H 8.958 8.958 8.572 0.386
RESID 52 (E): N 117.542 117.542 117.536 0.006
RESID 52 (E): HA 4.278 4.278 4.502 -0.224
RESID 52 (E): C 172.201 172.201 175.898 -3.697
RESID 52 (E): CA 58.524 58.524 56.284 2.240
RESID 52 (E): CB 30.278 30.278 28.468 1.810
RESID 52 (E): H 8.561 8.561 7.858 0.703
RESID 53 (T): N 107.065 107.065 113.051 -5.986
RESID 53 (T): HA 4.436 4.436 4.302 0.134
RESID 53 (T): C 173.851 173.851 175.054 -1.203
RESID 53 (T): CA 61.944 61.944 62.853 -0.909
RESID 53 (T): CB 71.197 71.197 69.019 2.179
RESID 53 (T): H 8.087 8.087 8.016 0.071
RESID 54 (G): N 111.295 111.295 110.124 1.171
RESID 54 (G): C 176.747 176.747 174.443 2.304
RESID 54 (G): CA 45.703 45.703 44.771 0.932
RESID 54 (G): H 8.423 8.423 8.078 0.345
RESID 55 (K): N 119.673 119.673 121.389 -1.716
RESID 55 (K): HA 4.353 4.353 4.244 0.109
RESID 55 (K): C 173.854 173.854 176.534 -2.680
RESID 55 (K): CA 55.842 55.842 56.996 -1.154
RESID 55 (K): CB 33.821 33.821 33.383 0.438
RESID 55 (K): H 7.767 7.767 7.641 0.126
RESID 56 (L): N 122.426 122.426 116.688 5.738
RESID 56 (L): HA 4.356 4.356 4.796 -0.440
RESID 56 (L): C 172.534 172.534 176.508 -3.974
RESID 56 (L): CA 56.255 56.255 52.824 3.431
RESID 56 (L): CB 41.654 41.654 42.561 -0.907
RESID 56 (L): H 8.768 8.768 8.304 0.464
RESID 57 (K): N 118.264 118.264 118.898 -0.634
RESID 57 (K): HA 4.288 4.288 4.494 -0.206
RESID 57 (K): C 173.648 173.648 177.609 -3.961
RESID 57 (K): CA 56.264 56.264 56.330 -0.065
RESID 57 (K): CB 34.062 34.062 33.813 0.249
RESID 57 (K): H 8.012 8.012 8.337 -0.325
RESID 58 (G): N 108.514 108.514 107.660 0.854
RESID 58 (G): C 177.876 177.876 172.713 5.163
RESID 58 (G): CA 46.364 46.364 45.108 1.256
RESID 58 (G): H 8.334 8.334 8.060 0.274
RESID 59 (E): N 116.119 116.119 117.791 -1.672
RESID 59 (E): HA 5.521 5.521 5.439 0.082
RESID 59 (E): C 173.860 173.860 173.984 -0.124
RESID 59 (E): CA 53.025 53.025 54.161 -1.136
RESID 59 (E): CB 34.304 34.304 33.463 0.841
RESID 59 (E): H 7.202 7.202 7.715 -0.513
RESID 60 (A): N 123.607 123.607 124.039 -0.432
RESID 60 (A): HA 5.607 5.607 5.182 0.425
RESID 60 (A): C 173.923 173.923 175.490 -1.567
RESID 60 (A): CA 50.943 50.943 51.972 -1.029
RESID 60 (A): CB 24.059 24.059 23.122 0.937
RESID 60 (A): H 8.930 8.930 9.432 -0.502
RESID 61 (T): N 108.384 108.384 115.953 -7.569
RESID 61 (T): HA 5.743 5.743 4.989 0.754
RESID 61 (T): C 176.172 176.172 174.082 2.090
RESID 61 (T): CA 59.625 59.625 60.143 -0.518
RESID 61 (T): CB 71.224 71.224 69.468 1.756
RESID 61 (T): H 8.452 8.452 8.651 -0.199
RESID 62 (V): N 120.200 120.200 127.188 -6.988
RESID 62 (V): HA 4.244 4.244 4.051 0.193
RESID 62 (V): C 175.994 175.994 174.275 1.719
RESID 62 (V): CA 61.426 61.426 61.370 0.056
RESID 62 (V): CB 34.685 34.685 33.463 1.222
RESID 62 (V): H 8.071 8.071 8.376 -0.305
RESID 63 (S): N 121.689 121.689 121.969 -0.280
RESID 63 (S): HA 5.261 5.261 4.543 0.718
RESID 63 (S): C 177.943 177.943 172.710 5.233
RESID 63 (S): CA 57.662 57.662 58.247 -0.585
RESID 63 (S): CB 64.427 64.427 64.475 -0.048
RESID 63 (S): H 7.695 7.695 7.946 -0.251
RESID 64 (F): N 122.640 122.640 120.029 2.611
RESID 64 (F): HA 4.854 4.854 4.825 0.029
RESID 64 (F): C 174.605 174.605 175.452 -0.847
RESID 64 (F): CA 58.204 58.204 57.235 0.969
RESID 64 (F): CB 41.976 41.976 43.300 -1.324
RESID 64 (F): H 9.025 9.025 8.386 0.639
RESID 65 (D): N 119.943 119.943 121.595 -1.652
RESID 65 (D): HA 4.435 4.435 4.680 -0.245
RESID 65 (D): C 174.396 174.396 176.357 -1.961
RESID 65 (D): CA 57.442 57.442 55.931 1.511
RESID 65 (D): CB 42.034 42.034 42.330 -0.296
RESID 65 (D): H 8.512 8.512 9.337 -0.825
RESID 66 (D): N 116.125 116.125 118.544 -2.419
RESID 66 (D): HA 5.399 5.399 5.075 0.324
RESID 66 (D): C 175.936 175.936 175.209 0.727
RESID 66 (D): CA 50.793 50.793 51.574 -0.781
RESID 66 (D): CB 42.919 42.919 41.952 0.967
RESID 66 (D): H 8.323 8.323 7.885 0.438
RESID 67 (P): HA 4.450 4.450 4.358 0.092
RESID 67 (P): CA 66.924 66.924 66.728 0.196
RESID 67 (P): CB 29.830 29.830 30.164 -0.334
RESID 68 (P): HA 4.419 4.419 4.221 0.198
RESID 68 (P): C 171.345 171.345 179.041 -7.696
RESID 68 (P): CA 66.235 66.235 65.967 0.268
RESID 68 (P): CB 30.997 30.997 31.055 -0.058
RESID 69 (S): N 114.544 114.544 114.506 0.038
RESID 69 (S): HA 4.036 4.036 3.882 0.154
RESID 69 (S): C 176.535 176.535 175.729 0.806
RESID 69 (S): CA 61.837 61.837 61.676 0.161
RESID 69 (S): CB 62.773 62.773 62.453 0.320
RESID 69 (S): H 8.004 8.004 8.209 -0.205
RESID 70 (A): N 122.649 122.649 123.744 -1.095
RESID 70 (A): HA 3.593 3.593 3.572 0.021
RESID 70 (A): C 172.686 172.686 179.419 -6.733
RESID 70 (A): CA 55.036 55.036 55.257 -0.221
RESID 70 (A): CB 17.864 17.864 18.102 -0.238
RESID 70 (A): H 7.383 7.383 7.405 -0.022
RESID 71 (K): N 116.308 116.308 119.431 -3.123
RESID 71 (K): HA 3.775 3.775 4.078 -0.303
RESID 71 (K): C 172.333 172.333 178.736 -6.403
RESID 71 (K): CA 59.002 59.002 58.371 0.631
RESID 71 (K): CB 32.442 32.442 32.285 0.157
RESID 71 (K): H 7.159 7.159 7.475 -0.316
RESID 72 (A): N 119.806 119.806 120.885 -1.079
RESID 72 (A): HA 4.166 4.166 4.053 0.113
RESID 72 (A): C 170.530 170.530 179.834 -9.304
RESID 72 (A): CA 54.715 54.715 54.900 -0.185
RESID 72 (A): CB 17.820 17.820 18.065 -0.245
RESID 72 (A): H 7.924 7.924 8.485 -0.561
RESID 73 (A): N 120.524 120.524 121.013 -0.489
RESID 73 (A): HA 4.279 4.279 4.224 0.055
RESID 73 (A): C 171.039 171.039 179.524 -8.485
RESID 73 (A): CA 55.379 55.379 55.144 0.235
RESID 73 (A): CB 19.131 19.131 18.980 0.151
RESID 73 (A): H 8.104 8.104 7.890 0.214
RESID 74 (I): N 119.875 119.875 118.149 1.726
RESID 74 (I): HA 3.414 3.414 3.734 -0.320
RESID 74 (I): C 172.435 172.435 177.697 -5.262
RESID 74 (I): CA 65.844 65.844 65.080 0.764
RESID 74 (I): CB 38.743 38.743 37.644 1.099
RESID 74 (I): H 7.574 7.574 7.769 -0.195
RESID 75 (D): N 117.867 117.867 118.404 -0.537
RESID 75 (D): HA 4.311 4.311 4.465 -0.154
RESID 75 (D): C 172.054 172.054 176.640 -4.586
RESID 75 (D): CA 57.161 57.161 56.634 0.527
RESID 75 (D): CB 40.531 40.531 41.357 -0.826
RESID 75 (D): H 7.937 7.937 8.045 -0.108
RESID 76 (W): N 117.313 117.313 120.305 -2.992
RESID 76 (W): HA 4.356 4.356 4.432 -0.076
RESID 76 (W): C 173.272 173.272 176.682 -3.410
RESID 76 (W): CA 59.462 59.462 58.555 0.907
RESID 76 (W): CB 30.777 30.777 29.560 1.217
RESID 76 (W): H 8.475 8.475 7.528 0.947
RESID 77 (F): N 112.019 112.019 116.892 -4.873
RESID 77 (F): HA 4.648 4.648 4.012 0.636
RESID 77 (F): C 173.747 173.747 175.477 -1.730
RESID 77 (F): CA 59.921 59.921 59.688 0.233
RESID 77 (F): CB 40.730 40.730 38.345 2.385
RESID 77 (F): H 8.488 8.488 7.067 1.421
RESID 78 (D): N 118.408 118.408 119.209 -0.801
RESID 78 (D): HA 4.464 4.464 4.430 0.034
RESID 78 (D): C 172.542 172.542 176.565 -4.023
RESID 78 (D): CA 58.690 58.690 54.715 3.975
RESID 78 (D): CB 41.886 41.886 39.524 2.362
RESID 78 (D): H 7.978 7.978 8.476 -0.498
RESID 79 (G): N 115.548 115.548 102.584 12.964
RESID 79 (G): C 175.680 175.680 173.381 2.299
RESID 79 (G): CA 46.072 46.072 44.792 1.280
RESID 79 (G): H 8.615 8.615 8.301 0.314
RESID 80 (K): N 120.271 120.271 119.666 0.605
RESID 80 (K): HA 4.462 4.462 4.391 0.071
RESID 80 (K): C 175.853 175.853 175.191 0.662
RESID 80 (K): CA 55.150 55.150 55.242 -0.092
RESID 80 (K): CB 32.426 32.426 33.901 -1.475
RESID 80 (K): H 8.013 8.013 7.867 0.146
RESID 81 (E): N 115.765 115.765 118.336 -2.571
RESID 81 (E): HA 4.698 4.698 4.915 -0.217
RESID 81 (E): C 173.263 173.263 175.825 -2.562
RESID 81 (E): CA 55.924 55.924 54.901 1.023
RESID 81 (E): CB 32.042 32.042 31.071 0.971
RESID 81 (E): H 8.201 8.201 8.479 -0.278
RESID 82 (F): N 127.080 127.080 125.585 1.495
RESID 82 (F): HA 4.496 4.496 4.256 0.240
RESID 82 (F): C 175.349 175.349 175.818 -0.469
RESID 82 (F): CA 56.716 56.716 55.698 1.018
RESID 82 (F): CB 41.994 41.994 38.730 3.264
RESID 82 (F): H 9.162 9.162 9.016 0.146
RESID 83 (S): N 125.136 125.136 119.791 5.345
RESID 83 (S): HA 3.803 3.803 4.168 -0.365
RESID 83 (S): C 175.543 175.543 174.681 0.862
RESID 83 (S): CA 58.371 58.371 59.851 -1.480
RESID 83 (S): CB 62.519 62.519 62.779 -0.260
RESID 83 (S): H 9.193 9.193 9.102 0.091
RESID 84 (G): N 103.581 103.581 106.029 -2.448
RESID 84 (G): C 177.188 177.188 173.648 3.540
RESID 84 (G): CA 45.052 45.052 44.833 0.219
RESID 84 (G): H 8.446 8.446 8.108 0.338
RESID 85 (N): N 119.051 119.051 121.426 -2.375
RESID 85 (N): HA 5.334 5.334 5.167 0.167
RESID 85 (N): C 178.020 178.020 172.750 5.270
RESID 85 (N): CA 50.471 50.471 51.148 -0.677
RESID 85 (N): CB 41.117 41.117 38.628 2.489
RESID 85 (N): H 7.762 7.762 8.176 -0.414
RESID 86 (P): HA 4.667 4.667 5.391 -0.724
RESID 86 (P): C 173.474 173.474 176.062 -2.588
RESID 86 (P): CA 62.710 62.710 62.292 0.418
RESID 86 (P): CB 31.870 31.870 33.051 -1.181
RESID 87 (I): N 117.270 117.270 115.552 1.718
RESID 87 (I): HA 5.146 5.146 5.425 -0.279
RESID 87 (I): C 174.495 174.495 174.151 0.344
RESID 87 (I): CA 59.491 59.491 58.523 0.968
RESID 87 (I): CB 41.671 41.671 42.650 -0.979
RESID 87 (I): H 8.469 8.469 9.144 -0.675
RESID 88 (K): N 122.271 122.271 120.345 1.926
RESID 88 (K): HA 5.192 5.192 4.825 0.367
RESID 88 (K): C 174.393 174.393 174.426 -0.033
RESID 88 (K): CA 54.138 54.138 55.219 -1.081
RESID 88 (K): CB 35.049 35.049 36.172 -1.123
RESID 88 (K): H 8.353 8.353 8.146 0.207
RESID 89 (V): N 125.661 125.661 121.268 4.393
RESID 89 (V): HA 4.963 4.963 5.354 -0.391
RESID 89 (V): C 177.160 177.160 175.583 1.577
RESID 89 (V): CA 61.361 61.361 60.336 1.026
RESID 89 (V): CB 34.770 34.770 33.433 1.337
RESID 89 (V): H 9.414 9.414 8.431 0.983
RESID 90 (S): N 119.538 119.538 121.494 -1.956
RESID 90 (S): HA 4.710 4.710 4.694 0.017
RESID 90 (S): C 176.533 176.533 173.653 2.880
RESID 90 (S): CA 56.936 56.936 56.964 -0.028
RESID 90 (S): CB 66.470 66.470 65.959 0.511
RESID 90 (S): H 8.945 8.945 8.313 0.632
RESID 91 (F): N 120.115 120.115 120.242 -0.127
RESID 91 (F): HA 4.673 4.673 4.522 0.151
RESID 91 (F): C 173.349 173.349 175.606 -2.257
RESID 91 (F): CA 61.155 61.155 56.645 4.510
RESID 91 (F): CB 39.503 39.503 37.175 2.328
RESID 91 (F): H 8.919 8.919 8.619 0.300
RESID 92 (A): N 124.386 124.386 122.584 1.802
RESID 92 (A): HA 4.356 4.356 4.182 0.174
RESID 92 (A): C 172.984 172.984 177.406 -4.422
RESID 92 (A): CA 52.098 52.098 52.488 -0.390
RESID 92 (A): CB 19.406 19.406 17.573 1.833
RESID 92 (A): H 8.563 8.563 7.792 0.771
RESID 93 (T): N 116.073 116.073 113.803 2.270
RESID 93 (T): HA 4.208 4.208 4.220 -0.012
RESID 93 (T): C 176.032 176.032 174.721 1.311
RESID 93 (T): CA 62.255 62.255 63.216 -0.961
RESID 93 (T): CB 69.708 69.708 69.449 0.259
RESID 93 (T): H 8.312 8.312 8.584 -0.272
RESID 94 (R): N 124.359 124.359 126.029 -1.670
RESID 94 (R): HA 4.337 4.337 4.512 -0.175
RESID 94 (R): C 174.426 174.426 175.309 -0.883
RESID 94 (R): CA 56.055 56.055 55.764 0.291
RESID 94 (R): CB 30.911 30.911 32.346 -1.435
RESID 94 (R): H 8.493 8.493 8.744 -0.251
RESID 95 (R): N 122.515 122.515 121.290 1.225
RESID 95 (R): HA 4.228 4.228 4.070 0.158
RESID 95 (R): C 174.306 174.306 176.134 -1.828
RESID 95 (R): CA 56.142 56.142 56.715 -0.573
RESID 95 (R): CB 30.966 30.966 29.366 1.600
RESID 95 (R): H 8.343 8.343 8.653 -0.310
RESID 96 (A): N 125.127 125.127 123.761 1.366
RESID 96 (A): HA 4.209 4.209 4.468 -0.259
RESID 96 (A): C 173.226 173.226 176.432 -3.206
RESID 96 (A): CA 52.770 52.770 51.640 1.130
RESID 96 (A): CB 19.193 19.193 17.930 1.263
RESID 96 (A): H 8.402 8.402 8.393 0.009
RESID 97 (D): N 118.483 118.483 121.516 -3.033
RESID 97 (D): HA 4.498 4.498 4.547 -0.049
RESID 97 (D): C 174.302 174.302 176.500 -2.198
RESID 97 (D): CA 54.091 54.091 55.735 -1.644
RESID 97 (D): CB 40.907 40.907 41.371 -0.464
RESID 97 (D): H 8.206 8.206 7.968 0.238
RESID 98 (F): N 120.321 120.321 120.555 -0.234
RESID 98 (F): HA 4.490 4.490 4.675 -0.185
RESID 98 (F): C 174.878 174.878 176.159 -1.281
RESID 98 (F): CA 58.160 58.160 57.272 0.888
RESID 98 (F): CB 39.303 39.303 40.028 -0.725
RESID 98 (F): H 7.990 7.990 8.426 -0.436
RESID 99 (N): N 120.016 120.016 124.414 -4.398
RESID 99 (N): HA 4.609 4.609 4.614 -0.005
RESID 99 (N): C 175.348 175.348 174.756 0.592
RESID 99 (N): CA 53.313 53.313 54.822 -1.509
RESID 99 (N): CB 38.727 38.727 39.229 -0.502
RESID 99 (N): H 8.336 8.336 9.074 -0.738
RESID 100 (R): N 121.374 121.374 119.071 2.303
RESID 100 (R): HA 4.273 4.273 4.284 -0.011
RESID 100 (R): C 173.627 173.627 175.466 -1.839
RESID 100 (R): CA 56.492 56.492 56.072 0.420
RESID 100 (R): CB 30.519 30.519 30.884 -0.365
RESID 100 (R): H 8.181 8.181 7.966 0.215
RESID 101 (G): N 109.586 109.586 111.071 -1.485
RESID 101 (G): C 175.739 175.739 174.272 1.467
RESID 101 (G): CA 45.380 45.380 45.435 -0.056
RESID 101 (G): H 8.413 8.413 8.430 -0.017
RESID 102 (G): N 108.692 108.692 107.393 1.299
RESID 102 (G): C 176.286 176.286 175.143 1.143
RESID 102 (G): CA 45.338 45.338 44.750 0.588
RESID 102 (G): H 8.281 8.281 8.521 -0.240
RESID 103 (G): N 108.844 108.844 108.318 0.526
RESID 103 (G): C 175.798 175.798 174.221 1.577
RESID 103 (G): CA 45.346 45.346 45.066 0.280
RESID 103 (G): H 8.364 8.364 8.032 0.332
RESID 104 (N): N 118.527 118.527 117.408 1.119
RESID 104 (N): HA 4.718 4.718 4.388 0.330
RESID 104 (N): C 174.547 174.547 175.454 -0.907
RESID 104 (N): CA 53.209 53.209 53.382 -0.173
RESID 104 (N): CB 38.879 38.879 39.040 -0.161
RESID 104 (N): H 8.438 8.438 8.360 0.078
RESID 105 (G): N 109.166 109.166 108.152 1.014
RESID 105 (G): C 176.074 176.074 173.818 2.256
RESID 105 (G): CA 45.602 45.602 45.141 0.461
RESID 105 (G): H 8.477 8.477 8.524 -0.047
RESID 106 (R): N 120.341 120.341 120.027 0.314
RESID 106 (R): HA 4.351 4.351 4.655 -0.304
RESID 106 (R): C 173.491 173.491 176.132 -2.641
RESID 106 (R): CA 56.227 56.227 55.007 1.220
RESID 106 (R): CB 30.629 30.629 31.254 -0.625
RESID 106 (R): H 8.244 8.244 7.705 0.539
RESID 107 (G): N 109.856 109.856 108.543 1.313
RESID 107 (G): C 175.834 175.834 174.719 1.115
RESID 107 (G): CA 45.441 45.441 44.964 0.477
RESID 107 (G): H 8.522 8.522 8.645 -0.123
N HA C CA CB H
RESID 3 (D): 0.219 -0.160 -0.868 0.072 1.087 -0.018
RESID 4 (N): 0.864 0.039 -1.398 -0.295 -0.737 0.743
RESID 5 (S): -2.985 -0.425 1.525 1.360 -0.669 0.020
RESID 6 (D): -3.259 0.084 -0.008 -1.342 0.596 0.094
RESID 7 (N): 4.192 0.166 1.530 -0.450 1.354 -0.408
RESID 8 (N): 1.214 0.424 -0.198 -2.169 -0.315 -0.470
RESID 9 (T): 4.800 1.247 2.344 -1.252 3.594 0.751
RESID 10 (I): -3.929 0.480 2.315 0.009 0.005 -0.062
RESID 11 (F): 2.621 0.518 2.612 -0.124 0.569 1.179
RESID 12 (V): 1.488 -0.413 1.965 -0.658 2.142 -0.556
RESID 13 (Q): -5.111 -0.085 -0.004 -0.375 2.559 0.481
RESID 14 (G): -5.151 ----- 2.596 0.068 ----- -0.940
RESID 15 (L): -1.010 -0.846 -4.734 1.071 0.870 1.374
RESID 16 (G): -2.121 ----- 2.873 -2.414 ----- -0.599
RESID 17 (E): -7.341 -0.311 -1.309 1.827 0.732 0.189
RESID 18 (N): -0.557 0.430 0.819 -0.875 -0.721 0.619
RESID 19 (V): -4.993 0.449 2.882 -2.188 2.589 -1.427
RESID 20 (T): 0.600 0.256 0.868 -1.642 1.490 -0.343
RESID 21 (I): -0.794 -0.308 -4.414 2.794 0.475 0.333
RESID 22 (E): -1.548 -0.032 -6.415 1.076 0.359 0.089
RESID 23 (S): 0.388 0.113 -4.274 0.255 -0.268 0.623
RESID 24 (V): 1.574 -0.517 -5.168 1.159 0.152 0.319
RESID 25 (A): 1.690 -0.132 -7.807 0.724 -0.557 0.093
RESID 26 (D): -3.394 -0.250 -5.238 0.547 -0.189 -0.065
RESID 27 (Y): 0.262 -0.390 -3.730 1.527 0.623 -0.397
RESID 28 (F): -6.518 0.401 -1.929 4.786 1.417 -0.325
RESID 29 (K): 1.306 0.052 -3.130 2.240 -0.525 0.709
RESID 30 (Q): -1.585 -0.231 -3.283 0.196 0.765 -0.704
RESID 31 (I): -1.986 0.074 -0.533 -3.647 1.354 -0.722
RESID 32 (G): 1.664 ----- 8.006 0.212 ----- -0.302
RESID 33 (I): -3.167 -0.412 -1.888 0.868 -0.654 -0.298
RESID 34 (I): 4.976 -0.376 -0.968 1.621 -1.291 0.138
RESID 35 (K): 3.947 -0.192 -0.942 0.511 2.264 0.155
RESID 36 (T): -1.750 0.056 2.163 -1.392 1.502 -0.008
RESID 37 (N): 0.937 -0.344 -1.651 1.106 -0.637 -0.325
RESID 38 (K): 4.732 -0.201 -4.187 -0.478 0.237 0.321
RESID 39 (K): -0.936 0.004 -5.368 0.152 0.361 0.237
RESID 40 (T): -1.572 -0.087 -1.880 -0.380 1.296 -0.249
RESID 41 (G): 0.176 ----- 2.940 0.261 ----- 0.152
RESID 42 (Q): 1.043 -0.191 3.870 1.292 0.130 0.033
RESID 43 (P): ----- 0.316 -3.456 -0.656 0.501 -----
RESID 44 (M): 3.664 -0.236 2.122 1.049 -4.863 0.447
RESID 45 (I): 2.829 0.235 2.130 -0.799 -0.508 -0.673
RESID 46 (N): 0.771 -0.105 3.112 0.276 0.338 -0.593
RESID 47 (L): 2.444 -0.199 -1.800 -1.210 -2.024 0.396
RESID 48 (Y): -1.824 -0.010 -2.061 -0.535 -1.254 -1.611
RESID 49 (T): 3.269 0.126 3.640 0.961 -0.544 0.692
RESID 50 (D): 2.329 -0.198 -3.102 -0.577 0.721 0.184
RESID 51 (R): 8.304 -0.411 -2.348 2.660 0.495 0.386
RESID 52 (E): 0.006 -0.224 -3.697 2.240 1.810 0.703
RESID 53 (T): -5.986 0.134 -1.203 -0.909 2.179 0.071
RESID 54 (G): 1.171 ----- 2.304 0.932 ----- 0.345
RESID 55 (K): -1.716 0.109 -2.680 -1.154 0.438 0.126
RESID 56 (L): 5.738 -0.440 -3.974 3.431 -0.907 0.464
RESID 57 (K): -0.634 -0.206 -3.961 -0.065 0.249 -0.325
RESID 58 (G): 0.854 ----- 5.163 1.256 ----- 0.274
RESID 59 (E): -1.672 0.082 -0.124 -1.136 0.841 -0.513
RESID 60 (A): -0.432 0.425 -1.567 -1.029 0.937 -0.502
RESID 61 (T): -7.569 0.754 2.090 -0.518 1.756 -0.199
RESID 62 (V): -6.988 0.193 1.719 0.056 1.222 -0.305
RESID 63 (S): -0.280 0.718 5.233 -0.585 -0.048 -0.251
RESID 64 (F): 2.611 0.029 -0.847 0.969 -1.324 0.639
RESID 65 (D): -1.652 -0.245 -1.961 1.511 -0.296 -0.825
RESID 66 (D): -2.419 0.324 0.727 -0.781 0.967 0.438
RESID 67 (P): ----- 0.092 ----- 0.196 -0.334 -----
RESID 68 (P): ----- 0.198 -7.696 0.268 -0.058 -----
RESID 69 (S): 0.038 0.154 0.806 0.161 0.320 -0.205
RESID 70 (A): -1.095 0.021 -6.733 -0.221 -0.238 -0.022
RESID 71 (K): -3.123 -0.303 -6.403 0.631 0.157 -0.316
RESID 72 (A): -1.079 0.113 -9.304 -0.185 -0.245 -0.561
RESID 73 (A): -0.489 0.055 -8.485 0.235 0.151 0.214
RESID 74 (I): 1.726 -0.320 -5.262 0.764 1.099 -0.195
RESID 75 (D): -0.537 -0.154 -4.586 0.527 -0.826 -0.108
RESID 76 (W): -2.992 -0.076 -3.410 0.907 1.217 0.947
RESID 77 (F): -4.873 0.636 -1.730 0.233 2.385 1.421
RESID 78 (D): -0.801 0.034 -4.023 3.975 2.362 -0.498
RESID 79 (G): 12.964 ----- 2.299 1.280 ----- 0.314
RESID 80 (K): 0.605 0.071 0.662 -0.092 -1.475 0.146
RESID 81 (E): -2.571 -0.217 -2.562 1.023 0.971 -0.278
RESID 82 (F): 1.495 0.240 -0.469 1.018 3.264 0.146
RESID 83 (S): 5.345 -0.365 0.862 -1.480 -0.260 0.091
RESID 84 (G): -2.448 ----- 3.540 0.219 ----- 0.338
RESID 85 (N): -2.375 0.167 5.270 -0.677 2.489 -0.414
RESID 86 (P): ----- -0.724 -2.588 0.418 -1.181 -----
RESID 87 (I): 1.718 -0.279 0.344 0.968 -0.979 -0.675
RESID 88 (K): 1.926 0.367 -0.033 -1.081 -1.123 0.207
RESID 89 (V): 4.393 -0.391 1.577 1.026 1.337 0.983
RESID 90 (S): -1.956 0.017 2.880 -0.028 0.511 0.632
RESID 91 (F): -0.127 0.151 -2.257 4.510 2.328 0.300
RESID 92 (A): 1.802 0.174 -4.422 -0.390 1.833 0.771
RESID 93 (T): 2.270 -0.012 1.311 -0.961 0.259 -0.272
RESID 94 (R): -1.670 -0.175 -0.883 0.291 -1.435 -0.251
RESID 95 (R): 1.225 0.158 -1.828 -0.573 1.600 -0.310
RESID 96 (A): 1.366 -0.259 -3.206 1.130 1.263 0.009
RESID 97 (D): -3.033 -0.049 -2.198 -1.644 -0.464 0.238
RESID 98 (F): -0.234 -0.185 -1.281 0.888 -0.725 -0.436
RESID 99 (N): -4.398 -0.005 0.592 -1.509 -0.502 -0.738
RESID 100 (R): 2.303 -0.011 -1.839 0.420 -0.365 0.215
RESID 101 (G): -1.485 ----- 1.467 -0.056 ----- -0.017
RESID 102 (G): 1.299 ----- 1.143 0.588 ----- -0.240
RESID 103 (G): 0.526 ----- 1.577 0.280 ----- 0.332
RESID 104 (N): 1.119 0.330 -0.907 -0.173 -0.161 0.078
RESID 105 (G): 1.014 ----- 2.256 0.461 ----- -0.047
RESID 106 (R): 0.314 -0.304 -2.641 1.220 -0.625 0.539
RESID 107 (G): 1.313 ----- 1.115 0.477 ----- -0.123
DATA CS_STAT_INFO N RMS: 3.207 ppm Count: 102 Average Difference: 0.074 +/- 3.221 ppm
DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 114 Average Difference: -0.033 +/- 0.334 ppm
DATA CS_STAT_INFO C RMS: 3.355 ppm Count: 105 Average Difference: 0.893 +/- 3.249 ppm
DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 106 Average Difference: -0.245 +/- 1.334 ppm
DATA CS_STAT_INFO CB RMS: 1.335 ppm Count: 93 Average Difference: -0.394 +/- 1.282 ppm
DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 102 Average Difference: -0.020 +/- 0.525 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 117.191 4.501
RESID 2 (Q): HA 4.266 4.266 4.205 0.061
RESID 2 (Q): C 175.248 175.248 175.070 0.178
RESID 2 (Q): CA 55.996 55.996 56.782 -0.786
RESID 2 (Q): CB 29.639 29.639 28.723 0.916
RESID 2 (Q): H 8.621 8.621 8.424 0.197
RESID 3 (D): N 121.801 121.801 120.241 1.560
RESID 3 (D): HA 4.568 4.568 4.630 -0.062
RESID 3 (D): C 174.336 174.336 175.332 -0.996
RESID 3 (D): CA 54.062 54.062 54.138 -0.076
RESID 3 (D): CB 41.071 41.071 38.639 2.432
RESID 3 (D): H 8.436 8.436 8.563 -0.127
RESID 4 (N): N 120.292 120.292 119.794 0.498
RESID 4 (N): HA 4.637 4.637 4.887 -0.250
RESID 4 (N): C 174.415 174.415 174.679 -0.264
RESID 4 (N): CA 53.861 53.861 52.553 1.308
RESID 4 (N): CB 38.534 38.534 40.110 -1.576
RESID 4 (N): H 8.528 8.528 8.261 0.267
RESID 5 (S): N 117.091 117.091 117.074 0.017
RESID 5 (S): HA 4.163 4.163 4.606 -0.443
RESID 5 (S): C 176.370 176.370 174.519 1.851
RESID 5 (S): CA 60.846 60.846 58.236 2.610
RESID 5 (S): CB 63.136 63.136 63.340 -0.203
RESID 5 (S): H 8.470 8.470 8.516 -0.046
RESID 6 (D): N 119.436 119.436 121.085 -1.649
RESID 6 (D): HA 4.695 4.695 4.462 0.233
RESID 6 (D): C 175.048 175.048 175.639 -0.591
RESID 6 (D): CA 53.094 53.094 56.340 -3.246
RESID 6 (D): CB 40.935 40.935 40.852 0.083
RESID 6 (D): H 8.218 8.218 8.305 -0.087
RESID 7 (N): N 119.696 119.696 116.922 2.774
RESID 7 (N): HA 4.628 4.628 4.908 -0.280
RESID 7 (N): C 176.539 176.539 174.582 1.957
RESID 7 (N): CA 53.158 53.158 52.161 0.997
RESID 7 (N): CB 38.859 38.859 40.035 -1.176
RESID 7 (N): H 7.734 7.734 7.514 0.220
RESID 8 (N): N 119.436 119.436 117.642 1.794
RESID 8 (N): HA 4.868 4.868 4.819 0.049
RESID 8 (N): C 175.327 175.327 175.056 0.271
RESID 8 (N): CA 53.204 53.204 54.138 -0.934
RESID 8 (N): CB 38.495 38.495 39.238 -0.743
RESID 8 (N): H 8.350 8.350 8.876 -0.526
RESID 9 (T): N 118.650 118.650 115.785 2.865
RESID 9 (T): HA 5.557 5.557 4.667 0.890
RESID 9 (T): C 177.117 177.117 173.986 3.131
RESID 9 (T): CA 62.314 62.314 63.344 -1.030
RESID 9 (T): CB 71.225 71.225 69.934 1.291
RESID 9 (T): H 8.428 8.428 7.570 0.858
RESID 10 (I): N 118.556 118.556 117.472 1.084
RESID 10 (I): HA 5.165 5.165 5.010 0.155
RESID 10 (I): C 176.837 176.837 174.136 2.701
RESID 10 (I): CA 59.298 59.298 58.521 0.777
RESID 10 (I): CB 39.880 39.880 41.822 -1.942
RESID 10 (I): H 8.770 8.770 8.820 -0.050
RESID 11 (F): N 123.798 123.798 120.113 3.685
RESID 11 (F): HA 5.420 5.420 4.740 0.680
RESID 11 (F): C 177.066 177.066 174.466 2.600
RESID 11 (F): CA 55.362 55.362 57.108 -1.746
RESID 11 (F): CB 41.868 41.868 42.039 -0.171
RESID 11 (F): H 9.548 9.548 8.026 1.522
RESID 12 (V): N 127.993 127.993 125.440 2.553
RESID 12 (V): HA 4.958 4.958 4.617 0.341
RESID 12 (V): C 176.965 176.965 174.730 2.235
RESID 12 (V): CA 59.835 59.835 61.423 -1.588
RESID 12 (V): CB 34.800 34.800 32.462 2.338
RESID 12 (V): H 8.940 8.940 8.845 0.095
RESID 13 (Q): N 122.289 122.289 127.348 -5.059
RESID 13 (Q): HA 4.779 4.779 4.576 0.203
RESID 13 (Q): C 175.631 175.631 175.975 -0.344
RESID 13 (Q): CA 54.110 54.110 54.605 -0.495
RESID 13 (Q): CB 34.132 34.132 31.646 2.486
RESID 13 (Q): H 8.747 8.747 8.136 0.611
RESID 14 (G): N 109.212 109.212 111.176 -1.964
RESID 14 (G): C 175.436 175.436 174.060 1.376
RESID 14 (G): CA 45.430 45.430 45.228 0.202
RESID 14 (G): H 8.236 8.236 8.757 -0.521
RESID 15 (L): N 117.824 117.824 121.391 -3.567
RESID 15 (L): HA 3.706 3.706 3.352 0.354
RESID 15 (L): C 174.111 174.111 177.473 -3.362
RESID 15 (L): CA 55.718 55.718 56.633 -0.915
RESID 15 (L): CB 42.433 42.433 41.338 1.095
RESID 15 (L): H 8.442 8.442 8.298 0.144
RESID 16 (G): N 105.063 105.063 105.055 0.008
RESID 16 (G): C 177.771 177.771 173.906 3.865
RESID 16 (G): CA 44.094 44.094 44.403 -0.309
RESID 16 (G): H 8.006 8.006 7.580 0.426
RESID 17 (E): N 113.781 113.781 118.170 -4.389
RESID 17 (E): HA 4.119 4.119 3.697 0.422
RESID 17 (E): C 173.937 173.937 175.729 -1.792
RESID 17 (E): CA 57.281 57.281 57.108 0.173
RESID 17 (E): CB 30.436 30.436 28.867 1.569
RESID 17 (E): H 8.134 8.134 8.615 -0.481
RESID 18 (N): N 116.660 116.660 113.716 2.944
RESID 18 (N): HA 4.941 4.941 4.720 0.221
RESID 18 (N): C 175.900 175.900 174.345 1.555
RESID 18 (N): CA 52.478 52.478 52.373 0.105
RESID 18 (N): CB 38.485 38.485 39.067 -0.582
RESID 18 (N): H 8.407 8.407 8.035 0.372
RESID 19 (V): N 118.323 118.323 122.142 -3.819
RESID 19 (V): HA 4.152 4.152 3.813 0.339
RESID 19 (V): C 177.655 177.655 174.961 2.694
RESID 19 (V): CA 61.877 61.877 63.206 -1.329
RESID 19 (V): CB 32.513 32.513 30.035 2.478
RESID 19 (V): H 6.855 6.855 7.939 -1.084
RESID 20 (T): N 111.636 111.636 116.841 -5.205
RESID 20 (T): HA 4.719 4.719 4.683 0.036
RESID 20 (T): C 175.266 175.266 174.667 0.599
RESID 20 (T): CA 58.698 58.698 59.438 -0.740
RESID 20 (T): CB 72.948 72.948 72.309 0.639
RESID 20 (T): H 7.328 7.328 8.053 -0.725
RESID 21 (I): N 122.147 122.147 123.081 -0.934
RESID 21 (I): HA 3.518 3.518 3.734 -0.216
RESID 21 (I): C 173.198 173.198 177.577 -4.379
RESID 21 (I): CA 65.772 65.772 64.315 1.457
RESID 21 (I): CB 37.583 37.583 36.511 1.072
RESID 21 (I): H 9.074 9.074 8.902 0.172
RESID 22 (E): N 118.154 118.154 120.459 -2.305
RESID 22 (E): HA 3.986 3.986 4.158 -0.172
RESID 22 (E): C 171.799 171.799 178.980 -7.181
RESID 22 (E): CA 60.613 60.613 59.410 1.203
RESID 22 (E): CB 28.791 28.791 28.309 0.482
RESID 22 (E): H 8.814 8.814 8.640 0.174
RESID 23 (S): N 115.921 115.921 114.030 1.891
RESID 23 (S): HA 4.384 4.384 4.305 0.079
RESID 23 (S): C 172.447 172.447 176.473 -4.026
RESID 23 (S): CA 61.239 61.239 61.247 -0.008
RESID 23 (S): CB 62.838 62.838 62.800 0.039
RESID 23 (S): H 8.236 8.236 8.134 0.102
RESID 24 (V): N 124.867 124.867 121.108 3.759
RESID 24 (V): HA 3.748 3.748 4.170 -0.422
RESID 24 (V): C 173.016 173.016 177.704 -4.688
RESID 24 (V): CA 67.254 67.254 65.172 2.082
RESID 24 (V): CB 31.533 31.533 31.247 0.286
RESID 24 (V): H 7.973 7.973 7.985 -0.012
RESID 25 (A): N 123.198 123.198 122.027 1.171
RESID 25 (A): HA 3.899 3.899 4.080 -0.181
RESID 25 (A): C 171.061 171.061 178.831 -7.770
RESID 25 (A): CA 55.695 55.695 54.975 0.720
RESID 25 (A): CB 17.738 17.738 18.315 -0.577
RESID 25 (A): H 8.695 8.695 8.501 0.194
RESID 26 (D): N 115.503 115.503 118.335 -2.832
RESID 26 (D): HA 4.323 4.323 4.531 -0.208
RESID 26 (D): C 173.108 173.108 178.107 -4.999
RESID 26 (D): CA 57.323 57.323 56.626 0.697
RESID 26 (D): CB 41.052 41.052 41.520 -0.468
RESID 26 (D): H 8.312 8.312 8.267 0.045
RESID 27 (Y): N 119.224 119.224 119.275 -0.051
RESID 27 (Y): HA 4.200 4.200 4.542 -0.342
RESID 27 (Y): C 172.908 172.908 175.841 -2.933
RESID 27 (Y): CA 61.016 61.016 58.423 2.593
RESID 27 (Y): CB 39.932 39.932 39.126 0.806
RESID 27 (Y): H 7.533 7.533 7.831 -0.298
RESID 28 (F): N 112.595 112.595 119.978 -7.383
RESID 28 (F): HA 4.330 4.330 4.083 0.247
RESID 28 (F): C 173.082 173.082 174.639 -1.557
RESID 28 (F): CA 61.784 61.784 55.388 6.396
RESID 28 (F): CB 40.003 40.003 38.656 1.347
RESID 28 (F): H 7.974 7.974 8.097 -0.123
RESID 29 (K): N 118.820 118.820 117.687 1.133
RESID 29 (K): HA 4.917 4.917 4.812 0.105
RESID 29 (K): C 173.682 173.682 176.430 -2.748
RESID 29 (K): CA 58.280 58.280 55.241 3.039
RESID 29 (K): CB 31.291 31.291 32.041 -0.750
RESID 29 (K): H 8.325 8.325 7.710 0.615
RESID 30 (Q): N 116.232 116.232 119.179 -2.947
RESID 30 (Q): HA 4.135 4.135 4.233 -0.098
RESID 30 (Q): C 173.790 173.790 176.871 -3.081
RESID 30 (Q): CA 57.546 57.546 57.158 0.388
RESID 30 (Q): CB 29.898 29.898 28.591 1.307
RESID 30 (Q): H 7.518 7.518 8.064 -0.546
RESID 31 (I): N 116.489 116.489 118.240 -1.751
RESID 31 (I): HA 4.239 4.239 3.840 0.399
RESID 31 (I): C 175.599 175.599 174.960 0.639
RESID 31 (I): CA 58.221 58.221 61.294 -3.073
RESID 31 (I): CB 40.334 40.334 38.234 2.100
RESID 31 (I): H 7.809 7.809 8.092 -0.283
RESID 32 (G): N 107.416 107.416 105.046 2.370
RESID 32 (G): C 180.182 180.182 172.236 7.946
RESID 32 (G): CA 44.994 44.994 44.306 0.688
RESID 32 (G): H 7.344 7.344 7.582 -0.238
RESID 33 (I): N 117.784 117.784 121.020 -3.236
RESID 33 (I): HA 4.089 4.089 4.475 -0.386
RESID 33 (I): C 173.301 173.301 175.145 -1.844
RESID 33 (I): CA 61.641 61.641 60.602 1.039
RESID 33 (I): CB 38.659 38.659 39.094 -0.435
RESID 33 (I): H 8.173 8.173 8.300 -0.127
RESID 34 (I): N 131.781 131.781 128.847 2.934
RESID 34 (I): HA 3.787 3.787 4.266 -0.479
RESID 34 (I): C 174.663 174.663 176.587 -1.924
RESID 34 (I): CA 61.370 61.370 61.278 0.092
RESID 34 (I): CB 37.995 37.995 37.995 -0.000
RESID 34 (I): H 8.687 8.687 8.907 -0.220
RESID 35 (K): N 130.372 130.372 130.093 0.279
RESID 35 (K): HA 4.084 4.084 4.279 -0.195
RESID 35 (K): C 175.376 175.376 176.709 -1.333
RESID 35 (K): CA 57.473 57.473 57.120 0.353
RESID 35 (K): CB 33.664 33.664 31.372 2.292
RESID 35 (K): H 8.680 8.680 8.476 0.204
RESID 36 (T): N 118.312 118.312 120.477 -2.165
RESID 36 (T): HA 4.415 4.415 4.334 0.081
RESID 36 (T): C 176.394 176.394 174.840 1.554
RESID 36 (T): CA 61.340 61.340 62.565 -1.225
RESID 36 (T): CB 70.809 70.809 69.430 1.379
RESID 36 (T): H 8.456 8.456 8.565 -0.109
RESID 37 (N): N 124.092 124.092 121.273 2.819
RESID 37 (N): HA 4.530 4.530 4.773 -0.243
RESID 37 (N): C 174.235 174.235 175.453 -1.218
RESID 37 (N): CA 53.064 53.064 52.370 0.694
RESID 37 (N): CB 38.927 38.927 39.464 -0.537
RESID 37 (N): H 8.794 8.794 8.935 -0.141
RESID 38 (K): N 127.969 127.969 121.213 6.756
RESID 38 (K): HA 4.004 4.004 4.224 -0.220
RESID 38 (K): C 172.702 172.702 176.516 -3.814
RESID 38 (K): CA 58.458 58.458 58.572 -0.114
RESID 38 (K): CB 32.167 32.167 32.073 0.094
RESID 38 (K): H 8.962 8.962 8.603 0.359
RESID 39 (K): N 117.413 117.413 117.817 -0.404
RESID 39 (K): HA 4.258 4.258 4.327 -0.069
RESID 39 (K): C 172.261 172.261 176.999 -4.738
RESID 39 (K): CA 58.319 58.319 57.629 0.690
RESID 39 (K): CB 32.797 32.797 32.587 0.210
RESID 39 (K): H 8.314 8.314 8.065 0.249
RESID 40 (T): N 105.547 105.547 109.960 -4.413
RESID 40 (T): HA 4.465 4.465 4.522 -0.057
RESID 40 (T): C 174.021 174.021 175.578 -1.557
RESID 40 (T): CA 61.260 61.260 62.254 -0.994
RESID 40 (T): CB 70.997 70.997 70.466 0.531
RESID 40 (T): H 7.422 7.422 7.714 -0.292
RESID 41 (G): N 111.631 111.631 111.496 0.135
RESID 41 (G): C 176.727 176.727 173.964 2.763
RESID 41 (G): CA 45.730 45.730 45.573 0.157
RESID 41 (G): H 8.644 8.644 8.217 0.427
RESID 42 (Q): N 118.894 118.894 119.736 -0.842
RESID 42 (Q): HA 4.669 4.669 4.897 -0.228
RESID 42 (Q): C 177.178 177.178 173.399 3.779
RESID 42 (Q): CA 53.581 53.581 52.752 0.829
RESID 42 (Q): CB 29.230 29.230 29.896 -0.666
RESID 42 (Q): H 7.662 7.662 8.631 -0.969
RESID 43 (P): HA 4.595 4.595 4.509 0.086
RESID 43 (P): C 172.629 172.629 176.272 -3.643
RESID 43 (P): CA 62.822 62.822 64.291 -1.469
RESID 43 (P): CB 32.696 32.696 31.904 0.792
RESID 44 (M): N 124.162 124.162 121.924 2.238
RESID 44 (M): HA 4.432 4.432 4.532 -0.100
RESID 44 (M): C 176.474 176.474 175.267 1.207
RESID 44 (M): CA 55.419 55.419 55.256 0.163
RESID 44 (M): CB 30.555 30.555 34.286 -3.731
RESID 44 (M): H 8.874 8.874 8.525 0.349
RESID 45 (I): N 126.237 126.237 123.649 2.588
RESID 45 (I): HA 4.802 4.802 4.266 0.536
RESID 45 (I): C 176.415 176.415 174.113 2.302
RESID 45 (I): CA 59.216 59.216 60.240 -1.024
RESID 45 (I): CB 42.226 42.226 42.386 -0.160
RESID 45 (I): H 7.730 7.730 8.372 -0.642
RESID 46 (N): N 124.735 124.735 124.321 0.414
RESID 46 (N): HA 4.941 4.941 5.010 -0.069
RESID 46 (N): C 176.836 176.836 173.618 3.218
RESID 46 (N): CA 51.561 51.561 52.169 -0.607
RESID 46 (N): CB 40.470 40.470 40.606 -0.136
RESID 46 (N): H 8.384 8.384 8.532 -0.148
RESID 47 (L): N 122.487 122.487 121.796 0.691
RESID 47 (L): HA 4.715 4.715 4.649 0.066
RESID 47 (L): C 174.190 174.190 176.406 -2.216
RESID 47 (L): CA 53.332 53.332 54.093 -0.761
RESID 47 (L): CB 42.277 42.277 44.624 -2.347
RESID 47 (L): H 8.594 8.594 8.520 0.074
RESID 48 (Y): N 121.842 121.842 123.300 -1.458
RESID 48 (Y): HA 4.767 4.767 4.816 -0.049
RESID 48 (Y): C 173.649 173.649 175.285 -1.636
RESID 48 (Y): CA 57.894 57.894 56.666 1.228
RESID 48 (Y): CB 39.199 39.199 37.869 1.330
RESID 48 (Y): H 7.666 7.666 8.673 -1.007
RESID 49 (T): N 116.554 116.554 114.134 2.420
RESID 49 (T): HA 4.806 4.806 4.439 0.367
RESID 49 (T): C 176.654 176.654 174.181 2.473
RESID 49 (T): CA 60.693 60.693 59.679 1.014
RESID 49 (T): CB 71.437 71.437 70.165 1.272
RESID 49 (T): H 8.965 8.965 7.983 0.982
RESID 50 (D): N 123.826 123.826 121.902 1.924
RESID 50 (D): HA 4.624 4.624 4.732 -0.108
RESID 50 (D): C 173.380 173.380 176.114 -2.734
RESID 50 (D): CA 54.088 54.088 54.112 -0.024
RESID 50 (D): CB 42.867 42.867 40.371 2.496
RESID 50 (D): H 8.939 8.939 8.526 0.413
RESID 51 (R): N 127.794 127.794 126.601 1.193
RESID 51 (R): HA 4.045 4.045 3.872 0.173
RESID 51 (R): C 173.101 173.101 175.458 -2.357
RESID 51 (R): CA 58.562 58.562 58.463 0.099
RESID 51 (R): CB 30.167 30.167 29.386 0.781
RESID 51 (R): H 8.958 8.958 8.616 0.342
RESID 52 (E): N 117.542 117.542 117.318 0.224
RESID 52 (E): HA 4.278 4.278 4.345 -0.067
RESID 52 (E): C 172.201 172.201 175.984 -3.783
RESID 52 (E): CA 58.524 58.524 56.528 1.996
RESID 52 (E): CB 30.278 30.278 30.278 0.000
RESID 52 (E): H 8.561 8.561 8.382 0.179
RESID 53 (T): N 107.065 107.065 114.604 -7.539
RESID 53 (T): HA 4.436 4.436 4.461 -0.025
RESID 53 (T): C 173.851 173.851 175.195 -1.344
RESID 53 (T): CA 61.944 61.944 63.205 -1.261
RESID 53 (T): CB 71.197 71.197 70.035 1.161
RESID 53 (T): H 8.087 8.087 7.961 0.126
RESID 54 (G): N 111.295 111.295 110.504 0.791
RESID 54 (G): C 176.747 176.747 173.652 3.095
RESID 54 (G): CA 45.703 45.703 45.120 0.583
RESID 54 (G): H 8.423 8.423 8.195 0.228
RESID 55 (K): N 119.673 119.673 119.920 -0.247
RESID 55 (K): HA 4.353 4.353 4.424 -0.071
RESID 55 (K): C 173.854 173.854 175.649 -1.795
RESID 55 (K): CA 55.842 55.842 55.803 0.039
RESID 55 (K): CB 33.821 33.821 34.332 -0.511
RESID 55 (K): H 7.767 7.767 8.163 -0.396
RESID 56 (L): N 122.426 122.426 117.573 4.853
RESID 56 (L): HA 4.356 4.356 3.993 0.363
RESID 56 (L): C 172.534 172.534 176.729 -4.195
RESID 56 (L): CA 56.255 56.255 56.025 0.230
RESID 56 (L): CB 41.654 41.654 41.885 -0.231
RESID 56 (L): H 8.768 8.768 7.837 0.931
RESID 57 (K): N 118.264 118.264 120.501 -2.237
RESID 57 (K): HA 4.288 4.288 4.465 -0.177
RESID 57 (K): C 173.648 173.648 176.921 -3.273
RESID 57 (K): CA 56.264 56.264 55.430 0.834
RESID 57 (K): CB 34.062 34.062 33.098 0.964
RESID 57 (K): H 8.012 8.012 8.614 -0.602
RESID 58 (G): N 108.514 108.514 108.607 -0.093
RESID 58 (G): C 177.876 177.876 172.852 5.024
RESID 58 (G): CA 46.364 46.364 45.483 0.881
RESID 58 (G): H 8.334 8.334 8.221 0.113
RESID 59 (E): N 116.119 116.119 116.134 -0.015
RESID 59 (E): HA 5.521 5.521 5.083 0.438
RESID 59 (E): C 173.860 173.860 173.667 0.193
RESID 59 (E): CA 53.025 53.025 54.156 -1.131
RESID 59 (E): CB 34.304 34.304 33.401 0.903
RESID 59 (E): H 7.202 7.202 7.743 -0.541
RESID 60 (A): N 123.607 123.607 124.695 -1.088
RESID 60 (A): HA 5.607 5.607 4.764 0.843
RESID 60 (A): C 173.923 173.923 174.852 -0.929
RESID 60 (A): CA 50.943 50.943 51.569 -0.626
RESID 60 (A): CB 24.059 24.059 23.188 0.871
RESID 60 (A): H 8.930 8.930 9.172 -0.242
RESID 61 (T): N 108.384 108.384 113.768 -5.384
RESID 61 (T): HA 5.743 5.743 4.285 1.458
RESID 61 (T): C 176.172 176.172 173.383 2.789
RESID 61 (T): CA 59.625 59.625 59.696 -0.071
RESID 61 (T): CB 71.224 71.224 69.454 1.770
RESID 61 (T): H 8.452 8.452 8.461 -0.009
RESID 62 (V): N 120.200 120.200 125.135 -4.935
RESID 62 (V): HA 4.244 4.244 4.010 0.234
RESID 62 (V): C 175.994 175.994 174.492 1.502
RESID 62 (V): CA 61.426 61.426 60.668 0.758
RESID 62 (V): CB 34.685 34.685 33.771 0.914
RESID 62 (V): H 8.071 8.071 8.109 -0.038
RESID 63 (S): N 121.689 121.689 122.002 -0.313
RESID 63 (S): HA 5.261 5.261 4.762 0.499
RESID 63 (S): C 177.943 177.943 173.498 4.445
RESID 63 (S): CA 57.662 57.662 56.811 0.851
RESID 63 (S): CB 64.427 64.427 63.949 0.478
RESID 63 (S): H 7.695 7.695 8.201 -0.506
RESID 64 (F): N 122.640 122.640 124.579 -1.939
RESID 64 (F): HA 4.854 4.854 4.841 0.013
RESID 64 (F): C 174.605 174.605 176.090 -1.485
RESID 64 (F): CA 58.204 58.204 57.801 0.403
RESID 64 (F): CB 41.976 41.976 41.403 0.573
RESID 64 (F): H 9.025 9.025 8.110 0.915
RESID 65 (D): N 119.943 119.943 120.784 -0.841
RESID 65 (D): HA 4.435 4.435 4.638 -0.203
RESID 65 (D): C 174.396 174.396 175.981 -1.585
RESID 65 (D): CA 57.442 57.442 56.137 1.305
RESID 65 (D): CB 42.034 42.034 42.180 -0.146
RESID 65 (D): H 8.512 8.512 9.174 -0.662
RESID 66 (D): N 116.125 116.125 119.387 -3.262
RESID 66 (D): HA 5.399 5.399 5.110 0.289
RESID 66 (D): C 175.936 175.936 174.869 1.067
RESID 66 (D): CA 50.793 50.793 51.599 -0.806
RESID 66 (D): CB 42.919 42.919 43.455 -0.536
RESID 66 (D): H 8.323 8.323 8.047 0.276
RESID 67 (P): HA 4.450 4.450 4.398 0.052
RESID 67 (P): CA 66.924 66.924 66.676 0.248
RESID 67 (P): CB 29.830 29.830 30.272 -0.442
RESID 68 (P): HA 4.419 4.419 4.305 0.114
RESID 68 (P): C 171.345 171.345 179.037 -7.692
RESID 68 (P): CA 66.235 66.235 65.962 0.273
RESID 68 (P): CB 30.997 30.997 30.968 0.029
RESID 69 (S): N 114.544 114.544 114.716 -0.172
RESID 69 (S): HA 4.036 4.036 3.831 0.205
RESID 69 (S): C 176.535 176.535 176.151 0.384
RESID 69 (S): CA 61.837 61.837 61.606 0.231
RESID 69 (S): CB 62.773 62.773 62.199 0.574
RESID 69 (S): H 8.004 8.004 8.349 -0.345
RESID 70 (A): N 122.649 122.649 124.410 -1.761
RESID 70 (A): HA 3.593 3.593 4.258 -0.665
RESID 70 (A): C 172.686 172.686 179.541 -6.855
RESID 70 (A): CA 55.036 55.036 55.611 -0.575
RESID 70 (A): CB 17.864 17.864 18.331 -0.467
RESID 70 (A): H 7.383 7.383 7.777 -0.394
RESID 71 (K): N 116.308 116.308 119.052 -2.744
RESID 71 (K): HA 3.775 3.775 3.441 0.334
RESID 71 (K): C 172.333 172.333 178.615 -6.282
RESID 71 (K): CA 59.002 59.002 58.186 0.816
RESID 71 (K): CB 32.442 32.442 32.167 0.275
RESID 71 (K): H 7.159 7.159 7.380 -0.221
RESID 72 (A): N 119.806 119.806 120.698 -0.892
RESID 72 (A): HA 4.166 4.166 4.023 0.143
RESID 72 (A): C 170.530 170.530 179.797 -9.267
RESID 72 (A): CA 54.715 54.715 54.921 -0.206
RESID 72 (A): CB 17.820 17.820 18.021 -0.201
RESID 72 (A): H 7.924 7.924 8.377 -0.453
RESID 73 (A): N 120.524 120.524 121.432 -0.908
RESID 73 (A): HA 4.279 4.279 4.182 0.097
RESID 73 (A): C 171.039 171.039 179.641 -8.602
RESID 73 (A): CA 55.379 55.379 55.099 0.280
RESID 73 (A): CB 19.131 19.131 18.950 0.181
RESID 73 (A): H 8.104 8.104 7.808 0.296
RESID 74 (I): N 119.875 119.875 118.224 1.651
RESID 74 (I): HA 3.414 3.414 3.819 -0.405
RESID 74 (I): C 172.435 172.435 177.646 -5.211
RESID 74 (I): CA 65.844 65.844 65.493 0.351
RESID 74 (I): CB 38.743 38.743 37.670 1.073
RESID 74 (I): H 7.574 7.574 7.925 -0.351
RESID 75 (D): N 117.867 117.867 118.062 -0.195
RESID 75 (D): HA 4.311 4.311 4.400 -0.089
RESID 75 (D): C 172.054 172.054 176.521 -4.467
RESID 75 (D): CA 57.161 57.161 56.705 0.456
RESID 75 (D): CB 40.531 40.531 41.712 -1.181
RESID 75 (D): H 7.937 7.937 8.050 -0.113
RESID 76 (W): N 117.313 117.313 120.857 -3.544
RESID 76 (W): HA 4.356 4.356 4.296 0.060
RESID 76 (W): C 173.272 173.272 176.682 -3.410
RESID 76 (W): CA 59.462 59.462 58.910 0.552
RESID 76 (W): CB 30.777 30.777 29.509 1.268
RESID 76 (W): H 8.475 8.475 7.592 0.883
RESID 77 (F): N 112.019 112.019 116.441 -4.422
RESID 77 (F): HA 4.648 4.648 4.528 0.120
RESID 77 (F): C 173.747 173.747 175.698 -1.951
RESID 77 (F): CA 59.921 59.921 60.061 -0.140
RESID 77 (F): CB 40.730 40.730 39.017 1.713
RESID 77 (F): H 8.488 8.488 7.817 0.671
RESID 78 (D): N 118.408 118.408 118.507 -0.099
RESID 78 (D): HA 4.464 4.464 4.597 -0.133
RESID 78 (D): C 172.542 172.542 176.352 -3.810
RESID 78 (D): CA 58.690 58.690 55.203 3.487
RESID 78 (D): CB 41.886 41.886 39.531 2.355
RESID 78 (D): H 7.978 7.978 8.650 -0.672
RESID 79 (G): N 115.548 115.548 102.619 12.929
RESID 79 (G): C 175.680 175.680 173.502 2.178
RESID 79 (G): CA 46.072 46.072 45.048 1.024
RESID 79 (G): H 8.615 8.615 8.457 0.158
RESID 80 (K): N 120.271 120.271 118.862 1.409
RESID 80 (K): HA 4.462 4.462 4.485 -0.023
RESID 80 (K): C 175.853 175.853 174.881 0.972
RESID 80 (K): CA 55.150 55.150 54.916 0.234
RESID 80 (K): CB 32.426 32.426 34.194 -1.768
RESID 80 (K): H 8.013 8.013 7.915 0.098
RESID 81 (E): N 115.765 115.765 119.731 -3.966
RESID 81 (E): HA 4.698 4.698 5.257 -0.559
RESID 81 (E): C 173.263 173.263 175.269 -2.006
RESID 81 (E): CA 55.924 55.924 54.986 0.938
RESID 81 (E): CB 32.042 32.042 31.819 0.223
RESID 81 (E): H 8.201 8.201 8.466 -0.265
RESID 82 (F): N 127.080 127.080 128.099 -1.019
RESID 82 (F): HA 4.496 4.496 4.625 -0.129
RESID 82 (F): C 175.349 175.349 175.222 0.127
RESID 82 (F): CA 56.716 56.716 56.300 0.416
RESID 82 (F): CB 41.994 41.994 39.334 2.660
RESID 82 (F): H 9.162 9.162 9.228 -0.066
RESID 83 (S): N 125.136 125.136 119.694 5.442
RESID 83 (S): HA 3.803 3.803 4.229 -0.426
RESID 83 (S): C 175.543 175.543 174.690 0.853
RESID 83 (S): CA 58.371 58.371 58.929 -0.558
RESID 83 (S): CB 62.519 62.519 63.150 -0.631
RESID 83 (S): H 9.193 9.193 9.009 0.184
RESID 84 (G): N 103.581 103.581 104.491 -0.910
RESID 84 (G): C 177.188 177.188 173.112 4.076
RESID 84 (G): CA 45.052 45.052 44.941 0.112
RESID 84 (G): H 8.446 8.446 8.265 0.181
RESID 85 (N): N 119.051 119.051 117.116 1.935
RESID 85 (N): HA 5.334 5.334 5.229 0.105
RESID 85 (N): C 178.020 178.020 172.891 5.129
RESID 85 (N): CA 50.471 50.471 50.913 -0.441
RESID 85 (N): CB 41.117 41.117 40.288 0.829
RESID 85 (N): H 7.762 7.762 7.529 0.233
RESID 86 (P): HA 4.667 4.667 5.217 -0.550
RESID 86 (P): C 173.474 173.474 176.847 -3.373
RESID 86 (P): CA 62.710 62.710 62.759 -0.049
RESID 86 (P): CB 31.870 31.870 31.607 0.263
RESID 87 (I): N 117.270 117.270 119.736 -2.466
RESID 87 (I): HA 5.146 5.146 5.483 -0.337
RESID 87 (I): C 174.495 174.495 175.255 -0.760
RESID 87 (I): CA 59.491 59.491 58.679 0.812
RESID 87 (I): CB 41.671 41.671 42.144 -0.472
RESID 87 (I): H 8.469 8.469 8.172 0.297
RESID 88 (K): N 122.271 122.271 120.860 1.411
RESID 88 (K): HA 5.192 5.192 4.756 0.436
RESID 88 (K): C 174.393 174.393 175.165 -0.772
RESID 88 (K): CA 54.138 54.138 56.122 -1.984
RESID 88 (K): CB 35.049 35.049 34.696 0.353
RESID 88 (K): H 8.353 8.353 8.177 0.176
RESID 89 (V): N 125.661 125.661 125.206 0.455
RESID 89 (V): HA 4.963 4.963 5.037 -0.074
RESID 89 (V): C 177.160 177.160 176.472 0.688
RESID 89 (V): CA 61.361 61.361 62.075 -0.714
RESID 89 (V): CB 34.770 34.770 33.136 1.634
RESID 89 (V): H 9.414 9.414 8.553 0.861
RESID 90 (S): N 119.538 119.538 122.696 -3.158
RESID 90 (S): HA 4.710 4.710 4.764 -0.054
RESID 90 (S): C 176.533 176.533 174.617 1.916
RESID 90 (S): CA 56.936 56.936 56.417 0.519
RESID 90 (S): CB 66.470 66.470 65.499 0.971
RESID 90 (S): H 8.945 8.945 8.489 0.456
RESID 91 (F): N 120.115 120.115 123.610 -3.495
RESID 91 (F): HA 4.673 4.673 4.581 0.092
RESID 91 (F): C 173.349 173.349 175.060 -1.711
RESID 91 (F): CA 61.155 61.155 55.543 5.612
RESID 91 (F): CB 39.503 39.503 37.407 2.096
RESID 91 (F): H 8.919 8.919 8.603 0.316
RESID 92 (A): N 124.386 124.386 121.703 2.683
RESID 92 (A): HA 4.356 4.356 4.374 -0.018
RESID 92 (A): C 172.984 172.984 176.645 -3.661
RESID 92 (A): CA 52.098 52.098 52.666 -0.568
RESID 92 (A): CB 19.406 19.406 18.946 0.460
RESID 92 (A): H 8.563 8.563 7.484 1.079
RESID 93 (T): N 116.073 116.073 115.250 0.823
RESID 93 (T): HA 4.208 4.208 4.204 0.004
RESID 93 (T): C 176.032 176.032 174.545 1.487
RESID 93 (T): CA 62.255 62.255 62.206 0.049
RESID 93 (T): CB 69.708 69.708 69.340 0.368
RESID 93 (T): H 8.312 8.312 8.088 0.224
RESID 94 (R): N 124.359 124.359 121.949 2.410
RESID 94 (R): HA 4.337 4.337 4.486 -0.149
RESID 94 (R): C 174.426 174.426 175.963 -1.537
RESID 94 (R): CA 56.055 56.055 55.903 0.152
RESID 94 (R): CB 30.911 30.911 30.944 -0.033
RESID 94 (R): H 8.493 8.493 8.217 0.276
RESID 95 (R): N 122.515 122.515 119.337 3.178
RESID 95 (R): HA 4.228 4.228 4.514 -0.286
RESID 95 (R): C 174.306 174.306 175.544 -1.238
RESID 95 (R): CA 56.142 56.142 56.747 -0.605
RESID 95 (R): CB 30.966 30.966 31.064 -0.098
RESID 95 (R): H 8.343 8.343 8.898 -0.555
RESID 96 (A): N 125.127 125.127 123.779 1.348
RESID 96 (A): HA 4.209 4.209 4.069 0.140
RESID 96 (A): C 173.226 173.226 176.956 -3.730
RESID 96 (A): CA 52.770 52.770 52.227 0.543
RESID 96 (A): CB 19.193 19.193 18.761 0.432
RESID 96 (A): H 8.402 8.402 7.787 0.615
RESID 97 (D): N 118.483 118.483 120.737 -2.254
RESID 97 (D): HA 4.498 4.498 4.385 0.113
RESID 97 (D): C 174.302 174.302 175.054 -0.752
RESID 97 (D): CA 54.091 54.091 54.916 -0.825
RESID 97 (D): CB 40.907 40.907 40.950 -0.043
RESID 97 (D): H 8.206 8.206 8.520 -0.314
RESID 98 (F): N 120.321 120.321 120.520 -0.199
RESID 98 (F): HA 4.490 4.490 4.028 0.462
RESID 98 (F): C 174.878 174.878 176.287 -1.409
RESID 98 (F): CA 58.160 58.160 60.002 -1.842
RESID 98 (F): CB 39.303 39.303 38.494 0.809
RESID 98 (F): H 7.990 7.990 8.567 -0.577
RESID 99 (N): N 120.016 120.016 116.121 3.895
RESID 99 (N): HA 4.609 4.609 4.405 0.204
RESID 99 (N): C 175.348 175.348 175.992 -0.644
RESID 99 (N): CA 53.313 53.313 55.647 -2.334
RESID 99 (N): CB 38.727 38.727 37.872 0.855
RESID 99 (N): H 8.336 8.336 8.905 -0.569
RESID 100 (R): N 121.374 121.374 121.326 0.048
RESID 100 (R): HA 4.273 4.273 4.571 -0.298
RESID 100 (R): C 173.627 173.627 176.506 -2.879
RESID 100 (R): CA 56.492 56.492 55.965 0.527
RESID 100 (R): CB 30.519 30.519 31.616 -1.097
RESID 100 (R): H 8.181 8.181 8.775 -0.594
RESID 101 (G): N 109.586 109.586 107.813 1.773
RESID 101 (G): C 175.739 175.739 174.811 0.928
RESID 101 (G): CA 45.380 45.380 44.659 0.721
RESID 101 (G): H 8.413 8.413 8.100 0.313
RESID 102 (G): N 108.692 108.692 108.579 0.113
RESID 102 (G): C 176.286 176.286 175.278 1.008
RESID 102 (G): CA 45.338 45.338 44.840 0.498
RESID 102 (G): H 8.281 8.281 8.382 -0.101
RESID 103 (G): N 108.844 108.844 107.743 1.101
RESID 103 (G): C 175.798 175.798 174.592 1.206
RESID 103 (G): CA 45.346 45.346 45.060 0.286
RESID 103 (G): H 8.364 8.364 8.502 -0.138
RESID 104 (N): N 118.527 118.527 114.700 3.827
RESID 104 (N): HA 4.718 4.718 5.279 -0.561
RESID 104 (N): C 174.547 174.547 175.364 -0.817
RESID 104 (N): CA 53.209 53.209 53.624 -0.415
RESID 104 (N): CB 38.879 38.879 40.788 -1.909
RESID 104 (N): H 8.438 8.438 8.930 -0.492
RESID 105 (G): N 109.166 109.166 107.781 1.385
RESID 105 (G): C 176.074 176.074 173.522 2.552
RESID 105 (G): CA 45.602 45.602 44.939 0.663
RESID 105 (G): H 8.477 8.477 8.224 0.253
RESID 106 (R): N 120.341 120.341 121.426 -1.085
RESID 106 (R): HA 4.351 4.351 4.283 0.068
RESID 106 (R): C 173.491 173.491 176.235 -2.744
RESID 106 (R): CA 56.227 56.227 57.307 -1.080
RESID 106 (R): CB 30.629 30.629 30.398 0.231
RESID 106 (R): H 8.244 8.244 8.150 0.094
RESID 107 (G): N 109.856 109.856 111.587 -1.731
RESID 107 (G): C 175.834 175.834 173.355 2.479
RESID 107 (G): CA 45.441 45.441 45.141 0.300
RESID 107 (G): H 8.522 8.522 8.653 -0.131
N HA C CA CB H
RESID 3 (D): 1.560 -0.062 -0.996 -0.076 2.432 -0.127
RESID 4 (N): 0.498 -0.250 -0.264 1.308 -1.576 0.267
RESID 5 (S): 0.017 -0.443 1.851 2.610 -0.203 -0.046
RESID 6 (D): -1.649 0.233 -0.591 -3.246 0.083 -0.087
RESID 7 (N): 2.774 -0.280 1.957 0.997 -1.176 0.220
RESID 8 (N): 1.794 0.049 0.271 -0.934 -0.743 -0.526
RESID 9 (T): 2.865 0.890 3.131 -1.030 1.291 0.858
RESID 10 (I): 1.084 0.155 2.701 0.777 -1.942 -0.050
RESID 11 (F): 3.685 0.680 2.600 -1.746 -0.171 1.522
RESID 12 (V): 2.553 0.341 2.235 -1.588 2.338 0.095
RESID 13 (Q): -5.059 0.203 -0.344 -0.495 2.486 0.611
RESID 14 (G): -1.964 ----- 1.376 0.202 ----- -0.521
RESID 15 (L): -3.567 0.354 -3.362 -0.915 1.095 0.144
RESID 16 (G): 0.008 ----- 3.865 -0.309 ----- 0.426
RESID 17 (E): -4.389 0.422 -1.792 0.173 1.569 -0.481
RESID 18 (N): 2.944 0.221 1.555 0.105 -0.582 0.372
RESID 19 (V): -3.819 0.339 2.694 -1.329 2.478 -1.084
RESID 20 (T): -5.205 0.036 0.599 -0.740 0.639 -0.725
RESID 21 (I): -0.934 -0.216 -4.379 1.457 1.072 0.172
RESID 22 (E): -2.305 -0.172 -7.181 1.203 0.482 0.174
RESID 23 (S): 1.891 0.079 -4.026 -0.008 0.039 0.102
RESID 24 (V): 3.759 -0.422 -4.688 2.082 0.286 -0.012
RESID 25 (A): 1.171 -0.181 -7.770 0.720 -0.577 0.194
RESID 26 (D): -2.832 -0.208 -4.999 0.697 -0.468 0.045
RESID 27 (Y): -0.051 -0.342 -2.933 2.593 0.806 -0.298
RESID 28 (F): -7.383 0.247 -1.557 6.396 1.347 -0.123
RESID 29 (K): 1.133 0.105 -2.748 3.039 -0.750 0.615
RESID 30 (Q): -2.947 -0.098 -3.081 0.388 1.307 -0.546
RESID 31 (I): -1.751 0.399 0.639 -3.073 2.100 -0.283
RESID 32 (G): 2.370 ----- 7.946 0.688 ----- -0.238
RESID 33 (I): -3.236 -0.386 -1.844 1.039 -0.435 -0.127
RESID 34 (I): 2.934 -0.479 -1.924 0.092 -0.000 -0.220
RESID 35 (K): 0.279 -0.195 -1.333 0.353 2.292 0.204
RESID 36 (T): -2.165 0.081 1.554 -1.225 1.379 -0.109
RESID 37 (N): 2.819 -0.243 -1.218 0.694 -0.537 -0.141
RESID 38 (K): 6.756 -0.220 -3.814 -0.114 0.094 0.359
RESID 39 (K): -0.404 -0.069 -4.738 0.690 0.210 0.249
RESID 40 (T): -4.413 -0.057 -1.557 -0.994 0.531 -0.292
RESID 41 (G): 0.135 ----- 2.763 0.157 ----- 0.427
RESID 42 (Q): -0.842 -0.228 3.779 0.829 -0.666 -0.969
RESID 43 (P): ----- 0.086 -3.643 -1.469 0.792 -----
RESID 44 (M): 2.238 -0.100 1.207 0.163 -3.731 0.349
RESID 45 (I): 2.588 0.536 2.302 -1.024 -0.160 -0.642
RESID 46 (N): 0.414 -0.069 3.218 -0.607 -0.136 -0.148
RESID 47 (L): 0.691 0.066 -2.216 -0.761 -2.347 0.074
RESID 48 (Y): -1.458 -0.049 -1.636 1.228 1.330 -1.007
RESID 49 (T): 2.420 0.367 2.473 1.014 1.272 0.982
RESID 50 (D): 1.924 -0.108 -2.734 -0.024 2.496 0.413
RESID 51 (R): 1.193 0.173 -2.357 0.099 0.781 0.342
RESID 52 (E): 0.224 -0.067 -3.783 1.996 0.000 0.179
RESID 53 (T): -7.539 -0.025 -1.344 -1.261 1.161 0.126
RESID 54 (G): 0.791 ----- 3.095 0.583 ----- 0.228
RESID 55 (K): -0.247 -0.071 -1.795 0.039 -0.511 -0.396
RESID 56 (L): 4.853 0.363 -4.195 0.230 -0.231 0.931
RESID 57 (K): -2.237 -0.177 -3.273 0.834 0.964 -0.602
RESID 58 (G): -0.093 ----- 5.024 0.881 ----- 0.113
RESID 59 (E): -0.015 0.438 0.193 -1.131 0.903 -0.541
RESID 60 (A): -1.088 0.843 -0.929 -0.626 0.871 -0.242
RESID 61 (T): -5.384 1.458 2.789 -0.071 1.770 -0.009
RESID 62 (V): -4.935 0.234 1.502 0.758 0.914 -0.038
RESID 63 (S): -0.313 0.499 4.445 0.851 0.478 -0.506
RESID 64 (F): -1.939 0.013 -1.485 0.403 0.573 0.915
RESID 65 (D): -0.841 -0.203 -1.585 1.305 -0.146 -0.662
RESID 66 (D): -3.262 0.289 1.067 -0.806 -0.536 0.276
RESID 67 (P): ----- 0.052 ----- 0.248 -0.442 -----
RESID 68 (P): ----- 0.114 -7.692 0.273 0.029 -----
RESID 69 (S): -0.172 0.205 0.384 0.231 0.574 -0.345
RESID 70 (A): -1.761 -0.665 -6.855 -0.575 -0.467 -0.394
RESID 71 (K): -2.744 0.334 -6.282 0.816 0.275 -0.221
RESID 72 (A): -0.892 0.143 -9.267 -0.206 -0.201 -0.453
RESID 73 (A): -0.908 0.097 -8.602 0.280 0.181 0.296
RESID 74 (I): 1.651 -0.405 -5.211 0.351 1.073 -0.351
RESID 75 (D): -0.195 -0.089 -4.467 0.456 -1.181 -0.113
RESID 76 (W): -3.544 0.060 -3.410 0.552 1.268 0.883
RESID 77 (F): -4.422 0.120 -1.951 -0.140 1.713 0.671
RESID 78 (D): -0.099 -0.133 -3.810 3.487 2.355 -0.672
RESID 79 (G): 12.929 ----- 2.178 1.024 ----- 0.158
RESID 80 (K): 1.409 -0.023 0.972 0.234 -1.768 0.098
RESID 81 (E): -3.966 -0.559 -2.006 0.938 0.223 -0.265
RESID 82 (F): -1.019 -0.129 0.127 0.416 2.660 -0.066
RESID 83 (S): 5.442 -0.426 0.853 -0.558 -0.631 0.184
RESID 84 (G): -0.910 ----- 4.076 0.112 ----- 0.181
RESID 85 (N): 1.935 0.105 5.129 -0.441 0.829 0.233
RESID 86 (P): ----- -0.550 -3.373 -0.049 0.263 -----
RESID 87 (I): -2.466 -0.337 -0.760 0.812 -0.472 0.297
RESID 88 (K): 1.411 0.436 -0.772 -1.984 0.353 0.176
RESID 89 (V): 0.455 -0.074 0.688 -0.714 1.634 0.861
RESID 90 (S): -3.158 -0.054 1.916 0.519 0.971 0.456
RESID 91 (F): -3.495 0.092 -1.711 5.612 2.096 0.316
RESID 92 (A): 2.683 -0.018 -3.661 -0.568 0.460 1.079
RESID 93 (T): 0.823 0.004 1.487 0.049 0.368 0.224
RESID 94 (R): 2.410 -0.149 -1.537 0.152 -0.033 0.276
RESID 95 (R): 3.178 -0.286 -1.238 -0.605 -0.098 -0.555
RESID 96 (A): 1.348 0.140 -3.730 0.543 0.432 0.615
RESID 97 (D): -2.254 0.113 -0.752 -0.825 -0.043 -0.314
RESID 98 (F): -0.199 0.462 -1.409 -1.842 0.809 -0.577
RESID 99 (N): 3.895 0.204 -0.644 -2.334 0.855 -0.569
RESID 100 (R): 0.048 -0.298 -2.879 0.527 -1.097 -0.594
RESID 101 (G): 1.773 ----- 0.928 0.721 ----- 0.313
RESID 102 (G): 0.113 ----- 1.008 0.498 ----- -0.101
RESID 103 (G): 1.101 ----- 1.206 0.286 ----- -0.138
RESID 104 (N): 3.827 -0.561 -0.817 -0.415 -1.909 -0.492
RESID 105 (G): 1.385 ----- 2.552 0.663 ----- 0.253
RESID 106 (R): -1.085 0.068 -2.744 -1.080 0.231 0.094
RESID 107 (G): -1.731 ----- 2.479 0.300 ----- -0.131
DATA CS_STAT_INFO N RMS: 3.023 ppm Count: 102 Average Difference: 0.065 +/- 3.037 ppm
DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 114 Average Difference: -0.060 +/- 0.333 ppm
DATA CS_STAT_INFO C RMS: 3.295 ppm Count: 105 Average Difference: 0.845 +/- 3.200 ppm
DATA CS_STAT_INFO CA RMS: 1.375 ppm Count: 106 Average Difference: -0.199 +/- 1.367 ppm
DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 93 Average Difference: -0.379 +/- 1.163 ppm
DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 102 Average Difference: -0.017 +/- 0.473 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 119.195 2.497
RESID 2 (Q): HA 4.266 4.266 4.552 -0.286
RESID 2 (Q): C 175.248 175.248 175.241 0.007
RESID 2 (Q): CA 55.996 55.996 55.418 0.578
RESID 2 (Q): CB 29.639 29.639 30.461 -0.822
RESID 2 (Q): H 8.621 8.621 8.014 0.607
RESID 3 (D): N 121.801 121.801 120.359 1.442
RESID 3 (D): HA 4.568 4.568 4.670 -0.102
RESID 3 (D): C 174.336 174.336 176.253 -1.917
RESID 3 (D): CA 54.062 54.062 54.226 -0.164
RESID 3 (D): CB 41.071 41.071 41.592 -0.521
RESID 3 (D): H 8.436 8.436 8.651 -0.215
RESID 4 (N): N 120.292 120.292 114.430 5.862
RESID 4 (N): HA 4.637 4.637 4.370 0.267
RESID 4 (N): C 174.415 174.415 173.916 0.499
RESID 4 (N): CA 53.861 53.861 53.786 0.075
RESID 4 (N): CB 38.534 38.534 37.944 0.590
RESID 4 (N): H 8.528 8.528 8.628 -0.100
RESID 5 (S): N 117.091 117.091 112.897 4.194
RESID 5 (S): HA 4.163 4.163 4.150 0.013
RESID 5 (S): C 176.370 176.370 173.681 2.689
RESID 5 (S): CA 60.846 60.846 57.801 3.045
RESID 5 (S): CB 63.136 63.136 63.484 -0.348
RESID 5 (S): H 8.470 8.470 7.929 0.541
RESID 6 (D): N 119.436 119.436 120.560 -1.124
RESID 6 (D): HA 4.695 4.695 4.761 -0.066
RESID 6 (D): C 175.048 175.048 175.470 -0.422
RESID 6 (D): CA 53.094 53.094 54.130 -1.036
RESID 6 (D): CB 40.935 40.935 40.294 0.641
RESID 6 (D): H 8.218 8.218 8.143 0.075
RESID 7 (N): N 119.696 119.696 117.695 2.001
RESID 7 (N): HA 4.628 4.628 4.857 -0.229
RESID 7 (N): C 176.539 176.539 175.490 1.049
RESID 7 (N): CA 53.158 53.158 51.675 1.484
RESID 7 (N): CB 38.859 38.859 38.100 0.759
RESID 7 (N): H 7.734 7.734 7.823 -0.089
RESID 8 (N): N 119.436 119.436 117.948 1.488
RESID 8 (N): HA 4.868 4.868 4.542 0.326
RESID 8 (N): C 175.327 175.327 174.878 0.449
RESID 8 (N): CA 53.204 53.204 54.514 -1.310
RESID 8 (N): CB 38.495 38.495 38.447 0.048
RESID 8 (N): H 8.350 8.350 8.448 -0.098
RESID 9 (T): N 118.650 118.650 113.782 4.868
RESID 9 (T): HA 5.557 5.557 4.660 0.897
RESID 9 (T): C 177.117 177.117 174.083 3.034
RESID 9 (T): CA 62.314 62.314 62.150 0.164
RESID 9 (T): CB 71.225 71.225 69.991 1.234
RESID 9 (T): H 8.428 8.428 7.258 1.170
RESID 10 (I): N 118.556 118.556 121.315 -2.759
RESID 10 (I): HA 5.165 5.165 5.353 -0.188
RESID 10 (I): C 176.837 176.837 173.950 2.887
RESID 10 (I): CA 59.298 59.298 57.940 1.358
RESID 10 (I): CB 39.880 39.880 41.822 -1.942
RESID 10 (I): H 8.770 8.770 8.678 0.092
RESID 11 (F): N 123.798 123.798 118.692 5.106
RESID 11 (F): HA 5.420 5.420 5.283 0.137
RESID 11 (F): C 177.066 177.066 174.115 2.951
RESID 11 (F): CA 55.362 55.362 55.462 -0.100
RESID 11 (F): CB 41.868 41.868 41.116 0.752
RESID 11 (F): H 9.548 9.548 8.256 1.292
RESID 12 (V): N 127.993 127.993 124.168 3.825
RESID 12 (V): HA 4.958 4.958 4.459 0.499
RESID 12 (V): C 176.965 176.965 175.068 1.897
RESID 12 (V): CA 59.835 59.835 61.376 -1.540
RESID 12 (V): CB 34.800 34.800 32.138 2.662
RESID 12 (V): H 8.940 8.940 9.257 -0.317
RESID 13 (Q): N 122.289 122.289 127.417 -5.128
RESID 13 (Q): HA 4.779 4.779 4.722 0.057
RESID 13 (Q): C 175.631 175.631 175.835 -0.204
RESID 13 (Q): CA 54.110 54.110 54.903 -0.793
RESID 13 (Q): CB 34.132 34.132 31.709 2.423
RESID 13 (Q): H 8.747 8.747 8.114 0.633
RESID 14 (G): N 109.212 109.212 113.107 -3.895
RESID 14 (G): C 175.436 175.436 173.508 1.928
RESID 14 (G): CA 45.430 45.430 45.352 0.078
RESID 14 (G): H 8.236 8.236 8.432 -0.196
RESID 15 (L): N 117.824 117.824 119.889 -2.065
RESID 15 (L): HA 3.706 3.706 4.361 -0.655
RESID 15 (L): C 174.111 174.111 177.615 -3.504
RESID 15 (L): CA 55.718 55.718 56.187 -0.469
RESID 15 (L): CB 42.433 42.433 42.034 0.399
RESID 15 (L): H 8.442 8.442 7.923 0.519
RESID 16 (G): N 105.063 105.063 105.567 -0.504
RESID 16 (G): C 177.771 177.771 173.994 3.777
RESID 16 (G): CA 44.094 44.094 44.836 -0.742
RESID 16 (G): H 8.006 8.006 7.980 0.026
RESID 17 (E): N 113.781 113.781 120.735 -6.954
RESID 17 (E): HA 4.119 4.119 4.449 -0.330
RESID 17 (E): C 173.937 173.937 175.378 -1.441
RESID 17 (E): CA 57.281 57.281 56.358 0.923
RESID 17 (E): CB 30.436 30.436 30.279 0.157
RESID 17 (E): H 8.134 8.134 8.495 -0.361
RESID 18 (N): N 116.660 116.660 117.044 -0.384
RESID 18 (N): HA 4.941 4.941 4.579 0.362
RESID 18 (N): C 175.900 175.900 174.080 1.820
RESID 18 (N): CA 52.478 52.478 52.572 -0.094
RESID 18 (N): CB 38.485 38.485 38.725 -0.240
RESID 18 (N): H 8.407 8.407 7.906 0.501
RESID 19 (V): N 118.323 118.323 122.566 -4.243
RESID 19 (V): HA 4.152 4.152 3.850 0.302
RESID 19 (V): C 177.655 177.655 175.174 2.481
RESID 19 (V): CA 61.877 61.877 63.660 -1.783
RESID 19 (V): CB 32.513 32.513 30.398 2.115
RESID 19 (V): H 6.855 6.855 7.706 -0.851
RESID 20 (T): N 111.636 111.636 120.456 -8.820
RESID 20 (T): HA 4.719 4.719 4.549 0.170
RESID 20 (T): C 175.266 175.266 174.998 0.268
RESID 20 (T): CA 58.698 58.698 60.293 -1.595
RESID 20 (T): CB 72.948 72.948 71.764 1.184
RESID 20 (T): H 7.328 7.328 7.901 -0.573
RESID 21 (I): N 122.147 122.147 124.210 -2.063
RESID 21 (I): HA 3.518 3.518 3.922 -0.404
RESID 21 (I): C 173.198 173.198 177.752 -4.554
RESID 21 (I): CA 65.772 65.772 64.001 1.770
RESID 21 (I): CB 37.583 37.583 36.796 0.787
RESID 21 (I): H 9.074 9.074 8.560 0.514
RESID 22 (E): N 118.154 118.154 120.524 -2.370
RESID 22 (E): HA 3.986 3.986 4.122 -0.136
RESID 22 (E): C 171.799 171.799 179.101 -7.302
RESID 22 (E): CA 60.613 60.613 59.612 1.001
RESID 22 (E): CB 28.791 28.791 28.468 0.323
RESID 22 (E): H 8.814 8.814 8.739 0.075
RESID 23 (S): N 115.921 115.921 114.240 1.681
RESID 23 (S): HA 4.384 4.384 4.302 0.082
RESID 23 (S): C 172.447 172.447 176.749 -4.302
RESID 23 (S): CA 61.239 61.239 61.378 -0.139
RESID 23 (S): CB 62.838 62.838 62.808 0.030
RESID 23 (S): H 8.236 8.236 8.239 -0.003
RESID 24 (V): N 124.867 124.867 121.955 2.912
RESID 24 (V): HA 3.748 3.748 4.138 -0.390
RESID 24 (V): C 173.016 173.016 177.806 -4.790
RESID 24 (V): CA 67.254 67.254 66.337 0.917
RESID 24 (V): CB 31.533 31.533 32.065 -0.532
RESID 24 (V): H 7.973 7.973 8.008 -0.035
RESID 25 (A): N 123.198 123.198 121.740 1.458
RESID 25 (A): HA 3.899 3.899 4.146 -0.247
RESID 25 (A): C 171.061 171.061 178.732 -7.671
RESID 25 (A): CA 55.695 55.695 54.910 0.785
RESID 25 (A): CB 17.738 17.738 18.469 -0.731
RESID 25 (A): H 8.695 8.695 8.501 0.194
RESID 26 (D): N 115.503 115.503 117.974 -2.471
RESID 26 (D): HA 4.323 4.323 4.572 -0.249
RESID 26 (D): C 173.108 173.108 178.613 -5.505
RESID 26 (D): CA 57.323 57.323 56.894 0.429
RESID 26 (D): CB 41.052 41.052 41.344 -0.293
RESID 26 (D): H 8.312 8.312 8.189 0.123
RESID 27 (Y): N 119.224 119.224 119.723 -0.499
RESID 27 (Y): HA 4.200 4.200 4.476 -0.276
RESID 27 (Y): C 172.908 172.908 176.058 -3.150
RESID 27 (Y): CA 61.016 61.016 59.506 1.510
RESID 27 (Y): CB 39.932 39.932 38.682 1.250
RESID 27 (Y): H 7.533 7.533 7.864 -0.331
RESID 28 (F): N 112.595 112.595 117.561 -4.966
RESID 28 (F): HA 4.330 4.330 4.022 0.308
RESID 28 (F): C 173.082 173.082 174.889 -1.807
RESID 28 (F): CA 61.784 61.784 56.295 5.489
RESID 28 (F): CB 40.003 40.003 38.611 1.392
RESID 28 (F): H 7.974 7.974 7.595 0.379
RESID 29 (K): N 118.820 118.820 118.199 0.621
RESID 29 (K): HA 4.917 4.917 4.741 0.176
RESID 29 (K): C 173.682 173.682 176.423 -2.741
RESID 29 (K): CA 58.280 58.280 56.096 2.184
RESID 29 (K): CB 31.291 31.291 31.486 -0.195
RESID 29 (K): H 8.325 8.325 7.369 0.956
RESID 30 (Q): N 116.232 116.232 116.865 -0.633
RESID 30 (Q): HA 4.135 4.135 4.204 -0.069
RESID 30 (Q): C 173.790 173.790 176.748 -2.958
RESID 30 (Q): CA 57.546 57.546 56.399 1.147
RESID 30 (Q): CB 29.898 29.898 28.426 1.472
RESID 30 (Q): H 7.518 7.518 8.121 -0.603
RESID 31 (I): N 116.489 116.489 120.240 -3.751
RESID 31 (I): HA 4.239 4.239 3.925 0.314
RESID 31 (I): C 175.599 175.599 175.206 0.393
RESID 31 (I): CA 58.221 58.221 60.663 -2.442
RESID 31 (I): CB 40.334 40.334 38.579 1.755
RESID 31 (I): H 7.809 7.809 7.800 0.009
RESID 32 (G): N 107.416 107.416 105.091 2.325
RESID 32 (G): C 180.182 180.182 171.927 8.255
RESID 32 (G): CA 44.994 44.994 44.388 0.606
RESID 32 (G): H 7.344 7.344 7.131 0.213
RESID 33 (I): N 117.784 117.784 121.285 -3.501
RESID 33 (I): HA 4.089 4.089 4.407 -0.318
RESID 33 (I): C 173.301 173.301 175.492 -2.191
RESID 33 (I): CA 61.641 61.641 60.848 0.793
RESID 33 (I): CB 38.659 38.659 38.805 -0.146
RESID 33 (I): H 8.173 8.173 8.190 -0.017
RESID 34 (I): N 131.781 131.781 127.061 4.720
RESID 34 (I): HA 3.787 3.787 4.521 -0.734
RESID 34 (I): C 174.663 174.663 175.604 -0.941
RESID 34 (I): CA 61.370 61.370 60.442 0.928
RESID 34 (I): CB 37.995 37.995 39.091 -1.096
RESID 34 (I): H 8.687 8.687 8.613 0.074
RESID 35 (K): N 130.372 130.372 128.856 1.516
RESID 35 (K): HA 4.084 4.084 4.112 -0.028
RESID 35 (K): C 175.376 175.376 176.040 -0.664
RESID 35 (K): CA 57.473 57.473 56.871 0.602
RESID 35 (K): CB 33.664 33.664 31.973 1.691
RESID 35 (K): H 8.680 8.680 8.812 -0.132
RESID 36 (T): N 118.312 118.312 120.995 -2.683
RESID 36 (T): HA 4.415 4.415 4.371 0.044
RESID 36 (T): C 176.394 176.394 175.044 1.350
RESID 36 (T): CA 61.340 61.340 61.884 -0.544
RESID 36 (T): CB 70.809 70.809 69.828 0.981
RESID 36 (T): H 8.456 8.456 7.946 0.510
RESID 37 (N): N 124.092 124.092 120.957 3.135
RESID 37 (N): HA 4.530 4.530 4.896 -0.366
RESID 37 (N): C 174.235 174.235 175.425 -1.190
RESID 37 (N): CA 53.064 53.064 51.649 1.415
RESID 37 (N): CB 38.927 38.927 40.048 -1.121
RESID 37 (N): H 8.794 8.794 9.079 -0.285
RESID 38 (K): N 127.969 127.969 118.743 9.226
RESID 38 (K): HA 4.004 4.004 4.352 -0.348
RESID 38 (K): C 172.702 172.702 176.910 -4.208
RESID 38 (K): CA 58.458 58.458 58.325 0.133
RESID 38 (K): CB 32.167 32.167 32.310 -0.143
RESID 38 (K): H 8.962 8.962 8.389 0.573
RESID 39 (K): N 117.413 117.413 119.733 -2.320
RESID 39 (K): HA 4.258 4.258 4.367 -0.109
RESID 39 (K): C 172.261 172.261 177.462 -5.201
RESID 39 (K): CA 58.319 58.319 58.005 0.314
RESID 39 (K): CB 32.797 32.797 32.628 0.169
RESID 39 (K): H 8.314 8.314 8.047 0.267
RESID 40 (T): N 105.547 105.547 108.963 -3.416
RESID 40 (T): HA 4.465 4.465 4.444 0.021
RESID 40 (T): C 174.021 174.021 175.916 -1.895
RESID 40 (T): CA 61.260 61.260 61.879 -0.619
RESID 40 (T): CB 70.997 70.997 70.124 0.873
RESID 40 (T): H 7.422 7.422 8.004 -0.582
RESID 41 (G): N 111.631 111.631 111.004 0.627
RESID 41 (G): C 176.727 176.727 173.664 3.063
RESID 41 (G): CA 45.730 45.730 45.508 0.222
RESID 41 (G): H 8.644 8.644 8.423 0.221
RESID 42 (Q): N 118.894 118.894 119.129 -0.235
RESID 42 (Q): HA 4.669 4.669 4.830 -0.161
RESID 42 (Q): C 177.178 177.178 173.644 3.534
RESID 42 (Q): CA 53.581 53.581 52.763 0.818
RESID 42 (Q): CB 29.230 29.230 30.394 -1.164
RESID 42 (Q): H 7.662 7.662 8.372 -0.710
RESID 43 (P): HA 4.595 4.595 4.300 0.295
RESID 43 (P): C 172.629 172.629 176.169 -3.540
RESID 43 (P): CA 62.822 62.822 64.057 -1.235
RESID 43 (P): CB 32.696 32.696 32.104 0.592
RESID 44 (M): N 124.162 124.162 119.929 4.233
RESID 44 (M): HA 4.432 4.432 4.680 -0.248
RESID 44 (M): C 176.474 176.474 174.322 2.152
RESID 44 (M): CA 55.419 55.419 54.754 0.665
RESID 44 (M): CB 30.555 30.555 36.289 -5.734
RESID 44 (M): H 8.874 8.874 8.624 0.250
RESID 45 (I): N 126.237 126.237 121.984 4.253
RESID 45 (I): HA 4.802 4.802 4.571 0.231
RESID 45 (I): C 176.415 176.415 174.469 1.946
RESID 45 (I): CA 59.216 59.216 60.277 -1.061
RESID 45 (I): CB 42.226 42.226 41.890 0.336
RESID 45 (I): H 7.730 7.730 8.421 -0.691
RESID 46 (N): N 124.735 124.735 126.003 -1.268
RESID 46 (N): HA 4.941 4.941 4.958 -0.017
RESID 46 (N): C 176.836 176.836 173.666 3.170
RESID 46 (N): CA 51.561 51.561 52.855 -1.294
RESID 46 (N): CB 40.470 40.470 39.500 0.970
RESID 46 (N): H 8.384 8.384 8.430 -0.046
RESID 47 (L): N 122.487 122.487 124.180 -1.693
RESID 47 (L): HA 4.715 4.715 4.699 0.016
RESID 47 (L): C 174.190 174.190 176.174 -1.984
RESID 47 (L): CA 53.332 53.332 53.671 -0.339
RESID 47 (L): CB 42.277 42.277 44.375 -2.098
RESID 47 (L): H 8.594 8.594 8.261 0.333
RESID 48 (Y): N 121.842 121.842 121.979 -0.137
RESID 48 (Y): HA 4.767 4.767 4.852 -0.085
RESID 48 (Y): C 173.649 173.649 175.277 -1.628
RESID 48 (Y): CA 57.894 57.894 56.727 1.167
RESID 48 (Y): CB 39.199 39.199 39.834 -0.635
RESID 48 (Y): H 7.666 7.666 8.843 -1.177
RESID 49 (T): N 116.554 116.554 113.881 2.673
RESID 49 (T): HA 4.806 4.806 4.635 0.171
RESID 49 (T): C 176.654 176.654 173.392 3.262
RESID 49 (T): CA 60.693 60.693 60.132 0.561
RESID 49 (T): CB 71.437 71.437 71.652 -0.215
RESID 49 (T): H 8.965 8.965 8.602 0.363
RESID 50 (D): N 123.826 123.826 123.724 0.102
RESID 50 (D): HA 4.624 4.624 4.539 0.085
RESID 50 (D): C 173.380 173.380 177.070 -3.690
RESID 50 (D): CA 54.088 54.088 55.364 -1.276
RESID 50 (D): CB 42.867 42.867 42.374 0.493
RESID 50 (D): H 8.939 8.939 8.943 -0.004
RESID 51 (R): N 127.794 127.794 125.580 2.214
RESID 51 (R): HA 4.045 4.045 4.295 -0.250
RESID 51 (R): C 173.101 173.101 176.933 -3.832
RESID 51 (R): CA 58.562 58.562 56.790 1.772
RESID 51 (R): CB 30.167 30.167 29.390 0.777
RESID 51 (R): H 8.958 8.958 8.687 0.271
RESID 52 (E): N 117.542 117.542 119.730 -2.188
RESID 52 (E): HA 4.278 4.278 4.253 0.025
RESID 52 (E): C 172.201 172.201 177.475 -5.274
RESID 52 (E): CA 58.524 58.524 58.493 0.031
RESID 52 (E): CB 30.278 30.278 29.246 1.032
RESID 52 (E): H 8.561 8.561 8.106 0.455
RESID 53 (T): N 107.065 107.065 110.280 -3.215
RESID 53 (T): HA 4.436 4.436 4.489 -0.053
RESID 53 (T): C 173.851 173.851 175.580 -1.729
RESID 53 (T): CA 61.944 61.944 62.115 -0.171
RESID 53 (T): CB 71.197 71.197 70.103 1.095
RESID 53 (T): H 8.087 8.087 7.958 0.129
RESID 54 (G): N 111.295 111.295 109.267 2.028
RESID 54 (G): C 176.747 176.747 173.684 3.063
RESID 54 (G): CA 45.703 45.703 44.958 0.745
RESID 54 (G): H 8.423 8.423 7.852 0.571
RESID 55 (K): N 119.673 119.673 120.905 -1.232
RESID 55 (K): HA 4.353 4.353 4.198 0.155
RESID 55 (K): C 173.854 173.854 176.732 -2.878
RESID 55 (K): CA 55.842 55.842 55.783 0.059
RESID 55 (K): CB 33.821 33.821 32.536 1.285
RESID 55 (K): H 7.767 7.767 7.892 -0.125
RESID 56 (L): N 122.426 122.426 124.204 -1.778
RESID 56 (L): HA 4.356 4.356 4.178 0.178
RESID 56 (L): C 172.534 172.534 177.878 -5.344
RESID 56 (L): CA 56.255 56.255 54.835 1.420
RESID 56 (L): CB 41.654 41.654 40.870 0.784
RESID 56 (L): H 8.768 8.768 8.723 0.045
RESID 57 (K): N 118.264 118.264 120.847 -2.583
RESID 57 (K): HA 4.288 4.288 4.286 0.002
RESID 57 (K): C 173.648 173.648 177.679 -4.031
RESID 57 (K): CA 56.264 56.264 57.274 -1.010
RESID 57 (K): CB 34.062 34.062 32.943 1.119
RESID 57 (K): H 8.012 8.012 9.012 -1.000
RESID 58 (G): N 108.514 108.514 107.258 1.256
RESID 58 (G): C 177.876 177.876 172.696 5.180
RESID 58 (G): CA 46.364 46.364 45.091 1.273
RESID 58 (G): H 8.334 8.334 8.161 0.173
RESID 59 (E): N 116.119 116.119 116.562 -0.443
RESID 59 (E): HA 5.521 5.521 5.473 0.048
RESID 59 (E): C 173.860 173.860 173.807 0.053
RESID 59 (E): CA 53.025 53.025 54.827 -1.802
RESID 59 (E): CB 34.304 34.304 33.414 0.890
RESID 59 (E): H 7.202 7.202 7.741 -0.539
RESID 60 (A): N 123.607 123.607 123.510 0.097
RESID 60 (A): HA 5.607 5.607 5.187 0.420
RESID 60 (A): C 173.923 173.923 175.097 -1.174
RESID 60 (A): CA 50.943 50.943 51.564 -0.621
RESID 60 (A): CB 24.059 24.059 23.064 0.994
RESID 60 (A): H 8.930 8.930 9.024 -0.094
RESID 61 (T): N 108.384 108.384 112.369 -3.985
RESID 61 (T): HA 5.743 5.743 5.033 0.710
RESID 61 (T): C 176.172 176.172 173.349 2.823
RESID 61 (T): CA 59.625 59.625 60.599 -0.974
RESID 61 (T): CB 71.224 71.224 71.453 -0.229
RESID 61 (T): H 8.452 8.452 8.786 -0.334
RESID 62 (V): N 120.200 120.200 125.305 -5.105
RESID 62 (V): HA 4.244 4.244 4.126 0.118
RESID 62 (V): C 175.994 175.994 174.190 1.804
RESID 62 (V): CA 61.426 61.426 60.115 1.311
RESID 62 (V): CB 34.685 34.685 33.331 1.354
RESID 62 (V): H 8.071 8.071 8.178 -0.107
RESID 63 (S): N 121.689 121.689 123.569 -1.880
RESID 63 (S): HA 5.261 5.261 4.686 0.575
RESID 63 (S): C 177.943 177.943 173.772 4.171
RESID 63 (S): CA 57.662 57.662 56.660 1.002
RESID 63 (S): CB 64.427 64.427 64.463 -0.036
RESID 63 (S): H 7.695 7.695 8.261 -0.566
RESID 64 (F): N 122.640 122.640 121.533 1.107
RESID 64 (F): HA 4.854 4.854 4.915 -0.061
RESID 64 (F): C 174.605 174.605 175.789 -1.184
RESID 64 (F): CA 58.204 58.204 57.001 1.203
RESID 64 (F): CB 41.976 41.976 42.216 -0.240
RESID 64 (F): H 9.025 9.025 8.112 0.913
RESID 65 (D): N 119.943 119.943 120.852 -0.909
RESID 65 (D): HA 4.435 4.435 4.591 -0.156
RESID 65 (D): C 174.396 174.396 175.998 -1.602
RESID 65 (D): CA 57.442 57.442 55.808 1.634
RESID 65 (D): CB 42.034 42.034 42.436 -0.402
RESID 65 (D): H 8.512 8.512 8.682 -0.170
RESID 66 (D): N 116.125 116.125 118.406 -2.281
RESID 66 (D): HA 5.399 5.399 5.070 0.329
RESID 66 (D): C 175.936 175.936 175.083 0.853
RESID 66 (D): CA 50.793 50.793 51.044 -0.251
RESID 66 (D): CB 42.919 42.919 42.132 0.787
RESID 66 (D): H 8.323 8.323 7.819 0.504
RESID 67 (P): HA 4.450 4.450 4.369 0.081
RESID 67 (P): CA 66.924 66.924 66.214 0.710
RESID 67 (P): CB 29.830 29.830 30.356 -0.526
RESID 68 (P): HA 4.419 4.419 4.191 0.228
RESID 68 (P): C 171.345 171.345 178.743 -7.398
RESID 68 (P): CA 66.235 66.235 66.103 0.132
RESID 68 (P): CB 30.997 30.997 30.874 0.123
RESID 69 (S): N 114.544 114.544 114.428 0.116
RESID 69 (S): HA 4.036 4.036 3.930 0.106
RESID 69 (S): C 176.535 176.535 176.138 0.397
RESID 69 (S): CA 61.837 61.837 61.409 0.428
RESID 69 (S): CB 62.773 62.773 62.371 0.402
RESID 69 (S): H 8.004 8.004 8.100 -0.096
RESID 70 (A): N 122.649 122.649 124.505 -1.856
RESID 70 (A): HA 3.593 3.593 4.330 -0.737
RESID 70 (A): C 172.686 172.686 179.786 -7.100
RESID 70 (A): CA 55.036 55.036 55.704 -0.668
RESID 70 (A): CB 17.864 17.864 18.360 -0.496
RESID 70 (A): H 7.383 7.383 7.803 -0.420
RESID 71 (K): N 116.308 116.308 119.457 -3.149
RESID 71 (K): HA 3.775 3.775 4.011 -0.236
RESID 71 (K): C 172.333 172.333 178.715 -6.382
RESID 71 (K): CA 59.002 59.002 58.610 0.392
RESID 71 (K): CB 32.442 32.442 32.290 0.152
RESID 71 (K): H 7.159 7.159 7.604 -0.445
RESID 72 (A): N 119.806 119.806 120.607 -0.801
RESID 72 (A): HA 4.166 4.166 4.036 0.130
RESID 72 (A): C 170.530 170.530 179.792 -9.262
RESID 72 (A): CA 54.715 54.715 54.919 -0.204
RESID 72 (A): CB 17.820 17.820 18.018 -0.198
RESID 72 (A): H 7.924 7.924 8.038 -0.114
RESID 73 (A): N 120.524 120.524 121.414 -0.890
RESID 73 (A): HA 4.279 4.279 4.080 0.199
RESID 73 (A): C 171.039 171.039 179.574 -8.535
RESID 73 (A): CA 55.379 55.379 54.959 0.420
RESID 73 (A): CB 19.131 19.131 18.572 0.559
RESID 73 (A): H 8.104 8.104 7.643 0.461
RESID 74 (I): N 119.875 119.875 117.959 1.916
RESID 74 (I): HA 3.414 3.414 3.952 -0.538
RESID 74 (I): C 172.435 172.435 177.429 -4.994
RESID 74 (I): CA 65.844 65.844 65.363 0.481
RESID 74 (I): CB 38.743 38.743 37.745 0.998
RESID 74 (I): H 7.574 7.574 7.898 -0.324
RESID 75 (D): N 117.867 117.867 117.763 0.104
RESID 75 (D): HA 4.311 4.311 4.388 -0.077
RESID 75 (D): C 172.054 172.054 176.600 -4.546
RESID 75 (D): CA 57.161 57.161 56.576 0.585
RESID 75 (D): CB 40.531 40.531 41.598 -1.067
RESID 75 (D): H 7.937 7.937 7.981 -0.044
RESID 76 (W): N 117.313 117.313 120.911 -3.598
RESID 76 (W): HA 4.356 4.356 4.208 0.148
RESID 76 (W): C 173.272 173.272 177.266 -3.994
RESID 76 (W): CA 59.462 59.462 58.696 0.766
RESID 76 (W): CB 30.777 30.777 29.319 1.458
RESID 76 (W): H 8.475 8.475 7.672 0.803
RESID 77 (F): N 112.019 112.019 117.359 -5.340
RESID 77 (F): HA 4.648 4.648 4.521 0.127
RESID 77 (F): C 173.747 173.747 175.947 -2.200
RESID 77 (F): CA 59.921 59.921 60.814 -0.893
RESID 77 (F): CB 40.730 40.730 38.454 2.276
RESID 77 (F): H 8.488 8.488 7.684 0.804
RESID 78 (D): N 118.408 118.408 120.192 -1.784
RESID 78 (D): HA 4.464 4.464 4.528 -0.064
RESID 78 (D): C 172.542 172.542 176.547 -4.005
RESID 78 (D): CA 58.690 58.690 55.170 3.520
RESID 78 (D): CB 41.886 41.886 39.729 2.157
RESID 78 (D): H 7.978 7.978 8.509 -0.531
RESID 79 (G): N 115.548 115.548 103.095 12.453
RESID 79 (G): C 175.680 175.680 173.648 2.032
RESID 79 (G): CA 46.072 46.072 44.960 1.112
RESID 79 (G): H 8.615 8.615 8.293 0.322
RESID 80 (K): N 120.271 120.271 118.576 1.695
RESID 80 (K): HA 4.462 4.462 4.568 -0.106
RESID 80 (K): C 175.853 175.853 174.989 0.864
RESID 80 (K): CA 55.150 55.150 54.535 0.616
RESID 80 (K): CB 32.426 32.426 34.250 -1.824
RESID 80 (K): H 8.013 8.013 7.711 0.302
RESID 81 (E): N 115.765 115.765 118.456 -2.691
RESID 81 (E): HA 4.698 4.698 5.284 -0.586
RESID 81 (E): C 173.263 173.263 175.546 -2.283
RESID 81 (E): CA 55.924 55.924 55.376 0.548
RESID 81 (E): CB 32.042 32.042 31.463 0.579
RESID 81 (E): H 8.201 8.201 8.534 -0.333
RESID 82 (F): N 127.080 127.080 126.602 0.478
RESID 82 (F): HA 4.496 4.496 4.530 -0.034
RESID 82 (F): C 175.349 175.349 175.600 -0.251
RESID 82 (F): CA 56.716 56.716 55.161 1.555
RESID 82 (F): CB 41.994 41.994 39.482 2.512
RESID 82 (F): H 9.162 9.162 9.146 0.016
RESID 83 (S): N 125.136 125.136 121.912 3.224
RESID 83 (S): HA 3.803 3.803 4.152 -0.349
RESID 83 (S): C 175.543 175.543 174.813 0.730
RESID 83 (S): CA 58.371 58.371 59.183 -0.812
RESID 83 (S): CB 62.519 62.519 62.680 -0.161
RESID 83 (S): H 9.193 9.193 9.104 0.089
RESID 84 (G): N 103.581 103.581 104.874 -1.293
RESID 84 (G): C 177.188 177.188 174.087 3.101
RESID 84 (G): CA 45.052 45.052 44.775 0.277
RESID 84 (G): H 8.446 8.446 8.216 0.230
RESID 85 (N): N 119.051 119.051 120.659 -1.608
RESID 85 (N): HA 5.334 5.334 5.135 0.199
RESID 85 (N): C 178.020 178.020 172.835 5.185
RESID 85 (N): CA 50.471 50.471 51.082 -0.611
RESID 85 (N): CB 41.117 41.117 38.798 2.319
RESID 85 (N): H 7.762 7.762 7.857 -0.095
RESID 86 (P): HA 4.667 4.667 5.344 -0.677
RESID 86 (P): C 173.474 173.474 175.981 -2.507
RESID 86 (P): CA 62.710 62.710 62.480 0.230
RESID 86 (P): CB 31.870 31.870 32.814 -0.944
RESID 87 (I): N 117.270 117.270 115.884 1.386
RESID 87 (I): HA 5.146 5.146 5.386 -0.239
RESID 87 (I): C 174.495 174.495 174.230 0.265
RESID 87 (I): CA 59.491 59.491 58.681 0.810
RESID 87 (I): CB 41.671 41.671 42.794 -1.123
RESID 87 (I): H 8.469 8.469 9.049 -0.580
RESID 88 (K): N 122.271 122.271 122.029 0.242
RESID 88 (K): HA 5.192 5.192 4.793 0.399
RESID 88 (K): C 174.393 174.393 175.104 -0.711
RESID 88 (K): CA 54.138 54.138 54.803 -0.665
RESID 88 (K): CB 35.049 35.049 34.046 1.003
RESID 88 (K): H 8.353 8.353 8.175 0.178
RESID 89 (V): N 125.661 125.661 126.614 -0.953
RESID 89 (V): HA 4.963 4.963 4.550 0.413
RESID 89 (V): C 177.160 177.160 175.659 1.501
RESID 89 (V): CA 61.361 61.361 61.264 0.097
RESID 89 (V): CB 34.770 34.770 30.933 3.837
RESID 89 (V): H 9.414 9.414 8.725 0.689
RESID 90 (S): N 119.538 119.538 122.680 -3.142
RESID 90 (S): HA 4.710 4.710 4.358 0.352
RESID 90 (S): C 176.533 176.533 173.180 3.353
RESID 90 (S): CA 56.936 56.936 56.255 0.681
RESID 90 (S): CB 66.470 66.470 65.213 1.257
RESID 90 (S): H 8.945 8.945 7.646 1.299
RESID 91 (F): N 120.115 120.115 120.656 -0.541
RESID 91 (F): HA 4.673 4.673 4.489 0.184
RESID 91 (F): C 173.349 173.349 176.638 -3.289
RESID 91 (F): CA 61.155 61.155 57.974 3.181
RESID 91 (F): CB 39.503 39.503 38.368 1.135
RESID 91 (F): H 8.919 8.919 8.481 0.438
RESID 92 (A): N 124.386 124.386 130.753 -6.367
RESID 92 (A): HA 4.356 4.356 4.425 -0.069
RESID 92 (A): C 172.984 172.984 176.640 -3.656
RESID 92 (A): CA 52.098 52.098 53.308 -1.210
RESID 92 (A): CB 19.406 19.406 17.526 1.880
RESID 92 (A): H 8.563 8.563 8.469 0.094
RESID 93 (T): N 116.073 116.073 116.665 -0.592
RESID 93 (T): HA 4.208 4.208 4.363 -0.155
RESID 93 (T): C 176.032 176.032 172.873 3.159
RESID 93 (T): CA 62.255 62.255 61.703 0.552
RESID 93 (T): CB 69.708 69.708 70.672 -0.964
RESID 93 (T): H 8.312 8.312 8.247 0.065
RESID 94 (R): N 124.359 124.359 120.999 3.360
RESID 94 (R): HA 4.337 4.337 4.060 0.277
RESID 94 (R): C 174.426 174.426 175.307 -0.881
RESID 94 (R): CA 56.055 56.055 56.761 -0.706
RESID 94 (R): CB 30.911 30.911 30.497 0.414
RESID 94 (R): H 8.493 8.493 8.581 -0.088
RESID 95 (R): N 122.515 122.515 124.309 -1.794
RESID 95 (R): HA 4.228 4.228 4.342 -0.114
RESID 95 (R): C 174.306 174.306 176.202 -1.896
RESID 95 (R): CA 56.142 56.142 56.517 -0.375
RESID 95 (R): CB 30.966 30.966 29.548 1.418
RESID 95 (R): H 8.343 8.343 8.576 -0.233
RESID 96 (A): N 125.127 125.127 128.139 -3.012
RESID 96 (A): HA 4.209 4.209 4.373 -0.164
RESID 96 (A): C 173.226 173.226 176.631 -3.405
RESID 96 (A): CA 52.770 52.770 52.558 0.212
RESID 96 (A): CB 19.193 19.193 18.941 0.252
RESID 96 (A): H 8.402 8.402 8.652 -0.250
RESID 97 (D): N 118.483 118.483 117.101 1.382
RESID 97 (D): HA 4.498 4.498 4.689 -0.191
RESID 97 (D): C 174.302 174.302 174.843 -0.541
RESID 97 (D): CA 54.091 54.091 53.669 0.422
RESID 97 (D): CB 40.907 40.907 42.735 -1.828
RESID 97 (D): H 8.206 8.206 7.772 0.434
RESID 98 (F): N 120.321 120.321 121.305 -0.984
RESID 98 (F): HA 4.490 4.490 4.698 -0.208
RESID 98 (F): C 174.878 174.878 175.175 -0.297
RESID 98 (F): CA 58.160 58.160 57.673 0.487
RESID 98 (F): CB 39.303 39.303 39.304 -0.001
RESID 98 (F): H 7.990 7.990 8.506 -0.516
RESID 99 (N): N 120.016 120.016 121.679 -1.663
RESID 99 (N): HA 4.609 4.609 4.835 -0.226
RESID 99 (N): C 175.348 175.348 174.079 1.269
RESID 99 (N): CA 53.313 53.313 53.113 0.200
RESID 99 (N): CB 38.727 38.727 40.030 -1.303
RESID 99 (N): H 8.336 8.336 8.614 -0.278
RESID 100 (R): N 121.374 121.374 123.693 -2.319
RESID 100 (R): HA 4.273 4.273 4.665 -0.392
RESID 100 (R): C 173.627 173.627 178.005 -4.378
RESID 100 (R): CA 56.492 56.492 56.718 -0.226
RESID 100 (R): CB 30.519 30.519 30.631 -0.112
RESID 100 (R): H 8.181 8.181 8.877 -0.696
RESID 101 (G): N 109.586 109.586 108.012 1.574
RESID 101 (G): C 175.739 175.739 175.290 0.449
RESID 101 (G): CA 45.380 45.380 45.113 0.267
RESID 101 (G): H 8.413 8.413 8.301 0.112
RESID 102 (G): N 108.692 108.692 111.462 -2.770
RESID 102 (G): C 176.286 176.286 174.448 1.838
RESID 102 (G): CA 45.338 45.338 44.756 0.582
RESID 102 (G): H 8.281 8.281 8.110 0.171
RESID 103 (G): N 108.844 108.844 107.870 0.974
RESID 103 (G): C 175.798 175.798 173.066 2.732
RESID 103 (G): CA 45.346 45.346 44.606 0.740
RESID 103 (G): H 8.364 8.364 8.146 0.218
RESID 104 (N): N 118.527 118.527 122.125 -3.598
RESID 104 (N): HA 4.718 4.718 4.760 -0.042
RESID 104 (N): C 174.547 174.547 176.383 -1.836
RESID 104 (N): CA 53.209 53.209 52.589 0.620
RESID 104 (N): CB 38.879 38.879 38.615 0.264
RESID 104 (N): H 8.438 8.438 8.518 -0.080
RESID 105 (G): N 109.166 109.166 115.587 -6.421
RESID 105 (G): C 176.074 176.074 174.398 1.676
RESID 105 (G): CA 45.602 45.602 44.877 0.725
RESID 105 (G): H 8.477 8.477 8.784 -0.307
RESID 106 (R): N 120.341 120.341 122.661 -2.320
RESID 106 (R): HA 4.351 4.351 4.215 0.136
RESID 106 (R): C 173.491 173.491 176.758 -3.267
RESID 106 (R): CA 56.227 56.227 56.763 -0.536
RESID 106 (R): CB 30.629 30.629 30.493 0.136
RESID 106 (R): H 8.244 8.244 8.182 0.062
RESID 107 (G): N 109.856 109.856 110.328 -0.472
RESID 107 (G): C 175.834 175.834 174.118 1.716
RESID 107 (G): CA 45.441 45.441 44.566 0.875
RESID 107 (G): H 8.522 8.522 8.623 -0.101
N HA C CA CB H
RESID 3 (D): 1.442 -0.102 -1.917 -0.164 -0.521 -0.215
RESID 4 (N): 5.862 0.267 0.499 0.075 0.590 -0.100
RESID 5 (S): 4.194 0.013 2.689 3.045 -0.348 0.541
RESID 6 (D): -1.124 -0.066 -0.422 -1.036 0.641 0.075
RESID 7 (N): 2.001 -0.229 1.049 1.484 0.759 -0.089
RESID 8 (N): 1.488 0.326 0.449 -1.310 0.048 -0.098
RESID 9 (T): 4.868 0.897 3.034 0.164 1.234 1.170
RESID 10 (I): -2.759 -0.188 2.887 1.358 -1.942 0.092
RESID 11 (F): 5.106 0.137 2.951 -0.100 0.752 1.292
RESID 12 (V): 3.825 0.499 1.897 -1.540 2.662 -0.317
RESID 13 (Q): -5.128 0.057 -0.204 -0.793 2.423 0.633
RESID 14 (G): -3.895 ----- 1.928 0.078 ----- -0.196
RESID 15 (L): -2.065 -0.655 -3.504 -0.469 0.399 0.519
RESID 16 (G): -0.504 ----- 3.777 -0.742 ----- 0.026
RESID 17 (E): -6.954 -0.330 -1.441 0.923 0.157 -0.361
RESID 18 (N): -0.384 0.362 1.820 -0.094 -0.240 0.501
RESID 19 (V): -4.243 0.302 2.481 -1.783 2.115 -0.851
RESID 20 (T): -8.820 0.170 0.268 -1.595 1.184 -0.573
RESID 21 (I): -2.063 -0.404 -4.554 1.770 0.787 0.514
RESID 22 (E): -2.370 -0.136 -7.302 1.001 0.323 0.075
RESID 23 (S): 1.681 0.082 -4.302 -0.139 0.030 -0.003
RESID 24 (V): 2.912 -0.390 -4.790 0.917 -0.532 -0.035
RESID 25 (A): 1.458 -0.247 -7.671 0.785 -0.731 0.194
RESID 26 (D): -2.471 -0.249 -5.505 0.429 -0.293 0.123
RESID 27 (Y): -0.499 -0.276 -3.150 1.510 1.250 -0.331
RESID 28 (F): -4.966 0.308 -1.807 5.489 1.392 0.379
RESID 29 (K): 0.621 0.176 -2.741 2.184 -0.195 0.956
RESID 30 (Q): -0.633 -0.069 -2.958 1.147 1.472 -0.603
RESID 31 (I): -3.751 0.314 0.393 -2.442 1.755 0.009
RESID 32 (G): 2.325 ----- 8.255 0.606 ----- 0.213
RESID 33 (I): -3.501 -0.318 -2.191 0.793 -0.146 -0.017
RESID 34 (I): 4.720 -0.734 -0.941 0.928 -1.096 0.074
RESID 35 (K): 1.516 -0.028 -0.664 0.602 1.691 -0.132
RESID 36 (T): -2.683 0.044 1.350 -0.544 0.981 0.510
RESID 37 (N): 3.135 -0.366 -1.190 1.415 -1.121 -0.285
RESID 38 (K): 9.226 -0.348 -4.208 0.133 -0.143 0.573
RESID 39 (K): -2.320 -0.109 -5.201 0.314 0.169 0.267
RESID 40 (T): -3.416 0.021 -1.895 -0.619 0.873 -0.582
RESID 41 (G): 0.627 ----- 3.063 0.222 ----- 0.221
RESID 42 (Q): -0.235 -0.161 3.534 0.818 -1.164 -0.710
RESID 43 (P): ----- 0.295 -3.540 -1.235 0.592 -----
RESID 44 (M): 4.233 -0.248 2.152 0.665 -5.734 0.250
RESID 45 (I): 4.253 0.231 1.946 -1.061 0.336 -0.691
RESID 46 (N): -1.268 -0.017 3.170 -1.294 0.970 -0.046
RESID 47 (L): -1.693 0.016 -1.984 -0.339 -2.098 0.333
RESID 48 (Y): -0.137 -0.085 -1.628 1.167 -0.635 -1.177
RESID 49 (T): 2.673 0.171 3.262 0.561 -0.215 0.363
RESID 50 (D): 0.102 0.085 -3.690 -1.276 0.493 -0.004
RESID 51 (R): 2.214 -0.250 -3.832 1.772 0.777 0.271
RESID 52 (E): -2.188 0.025 -5.274 0.031 1.032 0.455
RESID 53 (T): -3.215 -0.053 -1.729 -0.171 1.095 0.129
RESID 54 (G): 2.028 ----- 3.063 0.745 ----- 0.571
RESID 55 (K): -1.232 0.155 -2.878 0.059 1.285 -0.125
RESID 56 (L): -1.778 0.178 -5.344 1.420 0.784 0.045
RESID 57 (K): -2.583 0.002 -4.031 -1.010 1.119 -1.000
RESID 58 (G): 1.256 ----- 5.180 1.273 ----- 0.173
RESID 59 (E): -0.443 0.048 0.053 -1.802 0.890 -0.539
RESID 60 (A): 0.097 0.420 -1.174 -0.621 0.994 -0.094
RESID 61 (T): -3.985 0.710 2.823 -0.974 -0.229 -0.334
RESID 62 (V): -5.105 0.118 1.804 1.311 1.354 -0.107
RESID 63 (S): -1.880 0.575 4.171 1.002 -0.036 -0.566
RESID 64 (F): 1.107 -0.061 -1.184 1.203 -0.240 0.913
RESID 65 (D): -0.909 -0.156 -1.602 1.634 -0.402 -0.170
RESID 66 (D): -2.281 0.329 0.853 -0.251 0.787 0.504
RESID 67 (P): ----- 0.081 ----- 0.710 -0.526 -----
RESID 68 (P): ----- 0.228 -7.398 0.132 0.123 -----
RESID 69 (S): 0.116 0.106 0.397 0.428 0.402 -0.096
RESID 70 (A): -1.856 -0.737 -7.100 -0.668 -0.496 -0.420
RESID 71 (K): -3.149 -0.236 -6.382 0.392 0.152 -0.445
RESID 72 (A): -0.801 0.130 -9.262 -0.204 -0.198 -0.114
RESID 73 (A): -0.890 0.199 -8.535 0.420 0.559 0.461
RESID 74 (I): 1.916 -0.538 -4.994 0.481 0.998 -0.324
RESID 75 (D): 0.104 -0.077 -4.546 0.585 -1.067 -0.044
RESID 76 (W): -3.598 0.148 -3.994 0.766 1.458 0.803
RESID 77 (F): -5.340 0.127 -2.200 -0.893 2.276 0.804
RESID 78 (D): -1.784 -0.064 -4.005 3.520 2.157 -0.531
RESID 79 (G): 12.453 ----- 2.032 1.112 ----- 0.322
RESID 80 (K): 1.695 -0.106 0.864 0.616 -1.824 0.302
RESID 81 (E): -2.691 -0.586 -2.283 0.548 0.579 -0.333
RESID 82 (F): 0.478 -0.034 -0.251 1.555 2.512 0.016
RESID 83 (S): 3.224 -0.349 0.730 -0.812 -0.161 0.089
RESID 84 (G): -1.293 ----- 3.101 0.277 ----- 0.230
RESID 85 (N): -1.608 0.199 5.185 -0.611 2.319 -0.095
RESID 86 (P): ----- -0.677 -2.507 0.230 -0.944 -----
RESID 87 (I): 1.386 -0.239 0.265 0.810 -1.123 -0.580
RESID 88 (K): 0.242 0.399 -0.711 -0.665 1.003 0.178
RESID 89 (V): -0.953 0.413 1.501 0.097 3.837 0.689
RESID 90 (S): -3.142 0.352 3.353 0.681 1.257 1.299
RESID 91 (F): -0.541 0.184 -3.289 3.181 1.135 0.438
RESID 92 (A): -6.367 -0.069 -3.656 -1.210 1.880 0.094
RESID 93 (T): -0.592 -0.155 3.159 0.552 -0.964 0.065
RESID 94 (R): 3.360 0.277 -0.881 -0.706 0.414 -0.088
RESID 95 (R): -1.794 -0.114 -1.896 -0.375 1.418 -0.233
RESID 96 (A): -3.012 -0.164 -3.405 0.212 0.252 -0.250
RESID 97 (D): 1.382 -0.191 -0.541 0.422 -1.828 0.434
RESID 98 (F): -0.984 -0.208 -0.297 0.487 -0.001 -0.516
RESID 99 (N): -1.663 -0.226 1.269 0.200 -1.303 -0.278
RESID 100 (R): -2.319 -0.392 -4.378 -0.226 -0.112 -0.696
RESID 101 (G): 1.574 ----- 0.449 0.267 ----- 0.112
RESID 102 (G): -2.770 ----- 1.838 0.582 ----- 0.171
RESID 103 (G): 0.974 ----- 2.732 0.740 ----- 0.218
RESID 104 (N): -3.598 -0.042 -1.836 0.620 0.264 -0.080
RESID 105 (G): -6.421 ----- 1.676 0.725 ----- -0.307
RESID 106 (R): -2.320 0.136 -3.267 -0.536 0.136 0.062
RESID 107 (G): -0.472 ----- 1.716 0.875 ----- -0.101
DATA CS_STAT_INFO N RMS: 3.286 ppm Count: 102 Average Difference: 0.461 +/- 3.270 ppm
DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 114 Average Difference: -0.031 +/- 0.304 ppm
DATA CS_STAT_INFO C RMS: 3.457 ppm Count: 105 Average Difference: 0.886 +/- 3.357 ppm
DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 106 Average Difference: -0.316 +/- 1.152 ppm
DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 93 Average Difference: -0.343 +/- 1.271 ppm
DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 102 Average Difference: -0.044 +/- 0.465 ppm
############################################################################
For conformer 19:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 120.728 0.964
RESID 2 (Q): HA 4.266 4.266 4.579 -0.313
RESID 2 (Q): C 175.248 175.248 175.484 -0.236
RESID 2 (Q): CA 55.996 55.996 55.723 0.273
RESID 2 (Q): CB 29.639 29.639 29.529 0.110
RESID 2 (Q): H 8.621 8.621 8.470 0.151
RESID 3 (D): N 121.801 121.801 120.876 0.925
RESID 3 (D): HA 4.568 4.568 4.634 -0.066
RESID 3 (D): C 174.336 174.336 176.548 -2.212
RESID 3 (D): CA 54.062 54.062 54.936 -0.874
RESID 3 (D): CB 41.071 41.071 41.209 -0.138
RESID 3 (D): H 8.436 8.436 8.728 -0.292
RESID 4 (N): N 120.292 120.292 116.084 4.208
RESID 4 (N): HA 4.637 4.637 4.554 0.083
RESID 4 (N): C 174.415 174.415 175.189 -0.774
RESID 4 (N): CA 53.861 53.861 52.924 0.937
RESID 4 (N): CB 38.534 38.534 38.775 -0.241
RESID 4 (N): H 8.528 8.528 8.487 0.041
RESID 5 (S): N 117.091 117.091 115.134 1.957
RESID 5 (S): HA 4.163 4.163 4.684 -0.521
RESID 5 (S): C 176.370 176.370 174.302 2.068
RESID 5 (S): CA 60.846 60.846 59.351 1.495
RESID 5 (S): CB 63.136 63.136 63.989 -0.853
RESID 5 (S): H 8.470 8.470 8.503 -0.033
RESID 6 (D): N 119.436 119.436 120.073 -0.637
RESID 6 (D): HA 4.695 4.695 4.751 -0.056
RESID 6 (D): C 175.048 175.048 175.062 -0.014
RESID 6 (D): CA 53.094 53.094 53.443 -0.349
RESID 6 (D): CB 40.935 40.935 41.139 -0.204
RESID 6 (D): H 8.218 8.218 8.254 -0.036
RESID 7 (N): N 119.696 119.696 118.433 1.263
RESID 7 (N): HA 4.628 4.628 4.474 0.154
RESID 7 (N): C 176.539 176.539 174.816 1.723
RESID 7 (N): CA 53.158 53.158 53.217 -0.059
RESID 7 (N): CB 38.859 38.859 38.673 0.186
RESID 7 (N): H 7.734 7.734 7.429 0.305
RESID 8 (N): N 119.436 119.436 118.896 0.540
RESID 8 (N): HA 4.868 4.868 4.743 0.125
RESID 8 (N): C 175.327 175.327 174.744 0.583
RESID 8 (N): CA 53.204 53.204 53.699 -0.495
RESID 8 (N): CB 38.495 38.495 39.230 -0.736
RESID 8 (N): H 8.350 8.350 8.262 0.088
RESID 9 (T): N 118.650 118.650 115.921 2.729
RESID 9 (T): HA 5.557 5.557 4.507 1.050
RESID 9 (T): C 177.117 177.117 174.300 2.817
RESID 9 (T): CA 62.314 62.314 63.321 -1.006
RESID 9 (T): CB 71.225 71.225 68.332 2.893
RESID 9 (T): H 8.428 8.428 7.383 1.045
RESID 10 (I): N 118.556 118.556 120.150 -1.594
RESID 10 (I): HA 5.165 5.165 4.685 0.480
RESID 10 (I): C 176.837 176.837 174.202 2.635
RESID 10 (I): CA 59.298 59.298 58.828 0.470
RESID 10 (I): CB 39.880 39.880 40.685 -0.805
RESID 10 (I): H 8.770 8.770 8.594 0.176
RESID 11 (F): N 123.798 123.798 120.075 3.723
RESID 11 (F): HA 5.420 5.420 4.776 0.644
RESID 11 (F): C 177.066 177.066 174.999 2.067
RESID 11 (F): CA 55.362 55.362 57.197 -1.835
RESID 11 (F): CB 41.868 41.868 41.088 0.780
RESID 11 (F): H 9.548 9.548 7.985 1.563
RESID 12 (V): N 127.993 127.993 126.684 1.309
RESID 12 (V): HA 4.958 4.958 4.603 0.355
RESID 12 (V): C 176.965 176.965 174.965 2.000
RESID 12 (V): CA 59.835 59.835 60.510 -0.675
RESID 12 (V): CB 34.800 34.800 32.048 2.752
RESID 12 (V): H 8.940 8.940 9.376 -0.436
RESID 13 (Q): N 122.289 122.289 127.293 -5.004
RESID 13 (Q): HA 4.779 4.779 4.979 -0.200
RESID 13 (Q): C 175.631 175.631 176.185 -0.554
RESID 13 (Q): CA 54.110 54.110 54.172 -0.062
RESID 13 (Q): CB 34.132 34.132 30.727 3.405
RESID 13 (Q): H 8.747 8.747 8.327 0.420
RESID 14 (G): N 109.212 109.212 112.027 -2.815
RESID 14 (G): C 175.436 175.436 172.995 2.441
RESID 14 (G): CA 45.430 45.430 45.414 0.016
RESID 14 (G): H 8.236 8.236 9.224 -0.988
RESID 15 (L): N 117.824 117.824 120.872 -3.048
RESID 15 (L): HA 3.706 3.706 4.258 -0.552
RESID 15 (L): C 174.111 174.111 178.670 -4.559
RESID 15 (L): CA 55.718 55.718 56.030 -0.312
RESID 15 (L): CB 42.433 42.433 41.395 1.038
RESID 15 (L): H 8.442 8.442 7.827 0.615
RESID 16 (G): N 105.063 105.063 106.516 -1.453
RESID 16 (G): C 177.771 177.771 174.806 2.965
RESID 16 (G): CA 44.094 44.094 46.454 -2.360
RESID 16 (G): H 8.006 8.006 8.290 -0.284
RESID 17 (E): N 113.781 113.781 121.295 -7.514
RESID 17 (E): HA 4.119 4.119 4.449 -0.330
RESID 17 (E): C 173.937 173.937 175.797 -1.860
RESID 17 (E): CA 57.281 57.281 56.051 1.230
RESID 17 (E): CB 30.436 30.436 30.054 0.382
RESID 17 (E): H 8.134 8.134 8.030 0.104
RESID 18 (N): N 116.660 116.660 114.566 2.094
RESID 18 (N): HA 4.941 4.941 4.710 0.231
RESID 18 (N): C 175.900 175.900 175.367 0.533
RESID 18 (N): CA 52.478 52.478 53.098 -0.620
RESID 18 (N): CB 38.485 38.485 39.707 -1.222
RESID 18 (N): H 8.407 8.407 7.688 0.719
RESID 19 (V): N 118.323 118.323 122.440 -4.117
RESID 19 (V): HA 4.152 4.152 3.757 0.395
RESID 19 (V): C 177.655 177.655 174.711 2.944
RESID 19 (V): CA 61.877 61.877 63.861 -1.984
RESID 19 (V): CB 32.513 32.513 30.640 1.873
RESID 19 (V): H 6.855 6.855 8.281 -1.426
RESID 20 (T): N 111.636 111.636 115.357 -3.721
RESID 20 (T): HA 4.719 4.719 4.584 0.135
RESID 20 (T): C 175.266 175.266 174.366 0.900
RESID 20 (T): CA 58.698 58.698 60.357 -1.659
RESID 20 (T): CB 72.948 72.948 70.970 1.978
RESID 20 (T): H 7.328 7.328 7.763 -0.435
RESID 21 (I): N 122.147 122.147 124.195 -2.048
RESID 21 (I): HA 3.518 3.518 3.905 -0.387
RESID 21 (I): C 173.198 173.198 177.586 -4.388
RESID 21 (I): CA 65.772 65.772 63.423 2.349
RESID 21 (I): CB 37.583 37.583 37.305 0.278
RESID 21 (I): H 9.074 9.074 8.513 0.561
RESID 22 (E): N 118.154 118.154 120.674 -2.520
RESID 22 (E): HA 3.986 3.986 3.983 0.003
RESID 22 (E): C 171.799 171.799 179.247 -7.448
RESID 22 (E): CA 60.613 60.613 60.153 0.460
RESID 22 (E): CB 28.791 28.791 28.704 0.087
RESID 22 (E): H 8.814 8.814 8.563 0.251
RESID 23 (S): N 115.921 115.921 116.018 -0.097
RESID 23 (S): HA 4.384 4.384 4.310 0.074
RESID 23 (S): C 172.447 172.447 176.805 -4.358
RESID 23 (S): CA 61.239 61.239 61.533 -0.295
RESID 23 (S): CB 62.838 62.838 62.911 -0.073
RESID 23 (S): H 8.236 8.236 8.168 0.068
RESID 24 (V): N 124.867 124.867 121.739 3.128
RESID 24 (V): HA 3.748 3.748 4.009 -0.261
RESID 24 (V): C 173.016 173.016 177.693 -4.677
RESID 24 (V): CA 67.254 67.254 66.701 0.553
RESID 24 (V): CB 31.533 31.533 32.085 -0.552
RESID 24 (V): H 7.973 7.973 7.833 0.140
RESID 25 (A): N 123.198 123.198 121.641 1.557
RESID 25 (A): HA 3.899 3.899 4.068 -0.169
RESID 25 (A): C 171.061 171.061 178.885 -7.824
RESID 25 (A): CA 55.695 55.695 54.897 0.798
RESID 25 (A): CB 17.738 17.738 18.389 -0.651
RESID 25 (A): H 8.695 8.695 8.698 -0.003
RESID 26 (D): N 115.503 115.503 118.347 -2.844
RESID 26 (D): HA 4.323 4.323 4.533 -0.210
RESID 26 (D): C 173.108 173.108 177.688 -4.580
RESID 26 (D): CA 57.323 57.323 57.045 0.278
RESID 26 (D): CB 41.052 41.052 41.327 -0.275
RESID 26 (D): H 8.312 8.312 8.164 0.148
RESID 27 (Y): N 119.224 119.224 117.711 1.513
RESID 27 (Y): HA 4.200 4.200 4.606 -0.406
RESID 27 (Y): C 172.908 172.908 176.128 -3.220
RESID 27 (Y): CA 61.016 61.016 58.684 2.332
RESID 27 (Y): CB 39.932 39.932 39.387 0.545
RESID 27 (Y): H 7.533 7.533 7.876 -0.343
RESID 28 (F): N 112.595 112.595 120.352 -7.757
RESID 28 (F): HA 4.330 4.330 4.119 0.211
RESID 28 (F): C 173.082 173.082 175.029 -1.947
RESID 28 (F): CA 61.784 61.784 55.908 5.876
RESID 28 (F): CB 40.003 40.003 39.164 0.839
RESID 28 (F): H 7.974 7.974 8.397 -0.423
RESID 29 (K): N 118.820 118.820 116.886 1.934
RESID 29 (K): HA 4.917 4.917 4.582 0.335
RESID 29 (K): C 173.682 173.682 176.668 -2.986
RESID 29 (K): CA 58.280 58.280 55.788 2.492
RESID 29 (K): CB 31.291 31.291 30.851 0.440
RESID 29 (K): H 8.325 8.325 7.676 0.649
RESID 30 (Q): N 116.232 116.232 118.192 -1.960
RESID 30 (Q): HA 4.135 4.135 4.318 -0.183
RESID 30 (Q): C 173.790 173.790 177.254 -3.464
RESID 30 (Q): CA 57.546 57.546 57.645 -0.099
RESID 30 (Q): CB 29.898 29.898 29.284 0.614
RESID 30 (Q): H 7.518 7.518 8.236 -0.718
RESID 31 (I): N 116.489 116.489 118.227 -1.738
RESID 31 (I): HA 4.239 4.239 4.174 0.065
RESID 31 (I): C 175.599 175.599 175.577 0.022
RESID 31 (I): CA 58.221 58.221 62.076 -3.855
RESID 31 (I): CB 40.334 40.334 38.903 1.431
RESID 31 (I): H 7.809 7.809 8.080 -0.271
RESID 32 (G): N 107.416 107.416 105.370 2.046
RESID 32 (G): C 180.182 180.182 171.698 8.484
RESID 32 (G): CA 44.994 44.994 44.656 0.339
RESID 32 (G): H 7.344 7.344 7.649 -0.305
RESID 33 (I): N 117.784 117.784 121.415 -3.631
RESID 33 (I): HA 4.089 4.089 4.153 -0.064
RESID 33 (I): C 173.301 173.301 174.742 -1.441
RESID 33 (I): CA 61.641 61.641 60.409 1.232
RESID 33 (I): CB 38.659 38.659 38.409 0.250
RESID 33 (I): H 8.173 8.173 8.192 -0.019
RESID 34 (I): N 131.781 131.781 128.316 3.465
RESID 34 (I): HA 3.787 3.787 3.585 0.202
RESID 34 (I): C 174.663 174.663 176.337 -1.674
RESID 34 (I): CA 61.370 61.370 61.098 0.272
RESID 34 (I): CB 37.995 37.995 37.806 0.189
RESID 34 (I): H 8.687 8.687 8.392 0.295
RESID 35 (K): N 130.372 130.372 128.034 2.338
RESID 35 (K): HA 4.084 4.084 4.149 -0.065
RESID 35 (K): C 175.376 175.376 176.516 -1.140
RESID 35 (K): CA 57.473 57.473 55.947 1.526
RESID 35 (K): CB 33.664 33.664 30.893 2.771
RESID 35 (K): H 8.680 8.680 8.563 0.117
RESID 36 (T): N 118.312 118.312 118.612 -0.300
RESID 36 (T): HA 4.415 4.415 4.140 0.275
RESID 36 (T): C 176.394 176.394 174.455 1.939
RESID 36 (T): CA 61.340 61.340 62.323 -0.983
RESID 36 (T): CB 70.809 70.809 69.937 0.872
RESID 36 (T): H 8.456 8.456 8.118 0.338
RESID 37 (N): N 124.092 124.092 120.207 3.885
RESID 37 (N): HA 4.530 4.530 4.864 -0.334
RESID 37 (N): C 174.235 174.235 176.386 -2.151
RESID 37 (N): CA 53.064 53.064 51.443 1.621
RESID 37 (N): CB 38.927 38.927 39.794 -0.868
RESID 37 (N): H 8.794 8.794 8.387 0.407
RESID 38 (K): N 127.969 127.969 126.349 1.620
RESID 38 (K): HA 4.004 4.004 4.083 -0.079
RESID 38 (K): C 172.702 172.702 176.802 -4.100
RESID 38 (K): CA 58.458 58.458 58.666 -0.208
RESID 38 (K): CB 32.167 32.167 31.062 1.105
RESID 38 (K): H 8.962 8.962 8.840 0.122
RESID 39 (K): N 117.413 117.413 118.643 -1.230
RESID 39 (K): HA 4.258 4.258 4.284 -0.026
RESID 39 (K): C 172.261 172.261 177.687 -5.426
RESID 39 (K): CA 58.319 58.319 57.993 0.326
RESID 39 (K): CB 32.797 32.797 33.371 -0.574
RESID 39 (K): H 8.314 8.314 7.676 0.638
RESID 40 (T): N 105.547 105.547 110.433 -4.886
RESID 40 (T): HA 4.465 4.465 4.456 0.009
RESID 40 (T): C 174.021 174.021 174.939 -0.918
RESID 40 (T): CA 61.260 61.260 62.599 -1.339
RESID 40 (T): CB 70.997 70.997 70.826 0.171
RESID 40 (T): H 7.422 7.422 7.745 -0.323
RESID 41 (G): N 111.631 111.631 110.984 0.647
RESID 41 (G): C 176.727 176.727 173.499 3.228
RESID 41 (G): CA 45.730 45.730 45.297 0.433
RESID 41 (G): H 8.644 8.644 8.591 0.053
RESID 42 (Q): N 118.894 118.894 118.536 0.358
RESID 42 (Q): HA 4.669 4.669 4.800 -0.131
RESID 42 (Q): C 177.178 177.178 173.585 3.593
RESID 42 (Q): CA 53.581 53.581 51.939 1.642
RESID 42 (Q): CB 29.230 29.230 29.178 0.052
RESID 42 (Q): H 7.662 7.662 7.666 -0.004
RESID 43 (P): HA 4.595 4.595 4.091 0.504
RESID 43 (P): C 172.629 172.629 175.903 -3.274
RESID 43 (P): CA 62.822 62.822 63.667 -0.845
RESID 43 (P): CB 32.696 32.696 31.823 0.873
RESID 44 (M): N 124.162 124.162 123.940 0.222
RESID 44 (M): HA 4.432 4.432 4.553 -0.121
RESID 44 (M): C 176.474 176.474 174.790 1.684
RESID 44 (M): CA 55.419 55.419 55.138 0.281
RESID 44 (M): CB 30.555 30.555 34.436 -3.881
RESID 44 (M): H 8.874 8.874 8.561 0.313
RESID 45 (I): N 126.237 126.237 121.638 4.599
RESID 45 (I): HA 4.802 4.802 4.562 0.240
RESID 45 (I): C 176.415 176.415 174.420 1.995
RESID 45 (I): CA 59.216 59.216 60.022 -0.806
RESID 45 (I): CB 42.226 42.226 42.428 -0.202
RESID 45 (I): H 7.730 7.730 8.292 -0.562
RESID 46 (N): N 124.735 124.735 124.133 0.602
RESID 46 (N): HA 4.941 4.941 4.906 0.035
RESID 46 (N): C 176.836 176.836 173.390 3.446
RESID 46 (N): CA 51.561 51.561 52.033 -0.472
RESID 46 (N): CB 40.470 40.470 40.462 0.008
RESID 46 (N): H 8.384 8.384 8.847 -0.463
RESID 47 (L): N 122.487 122.487 119.153 3.334
RESID 47 (L): HA 4.715 4.715 4.863 -0.148
RESID 47 (L): C 174.190 174.190 176.005 -1.815
RESID 47 (L): CA 53.332 53.332 54.299 -0.967
RESID 47 (L): CB 42.277 42.277 43.873 -1.596
RESID 47 (L): H 8.594 8.594 7.928 0.666
RESID 48 (Y): N 121.842 121.842 124.271 -2.429
RESID 48 (Y): HA 4.767 4.767 4.717 0.050
RESID 48 (Y): C 173.649 173.649 175.027 -1.378
RESID 48 (Y): CA 57.894 57.894 57.526 0.368
RESID 48 (Y): CB 39.199 39.199 36.837 2.362
RESID 48 (Y): H 7.666 7.666 8.648 -0.982
RESID 49 (T): N 116.554 116.554 113.675 2.879
RESID 49 (T): HA 4.806 4.806 4.513 0.293
RESID 49 (T): C 176.654 176.654 173.446 3.208
RESID 49 (T): CA 60.693 60.693 60.126 0.567
RESID 49 (T): CB 71.437 71.437 71.527 -0.090
RESID 49 (T): H 8.965 8.965 7.843 1.122
RESID 50 (D): N 123.826 123.826 124.812 -0.986
RESID 50 (D): HA 4.624 4.624 4.828 -0.204
RESID 50 (D): C 173.380 173.380 176.471 -3.091
RESID 50 (D): CA 54.088 54.088 53.010 1.079
RESID 50 (D): CB 42.867 42.867 41.596 1.271
RESID 50 (D): H 8.939 8.939 8.606 0.333
RESID 51 (R): N 127.794 127.794 126.289 1.505
RESID 51 (R): HA 4.045 4.045 4.322 -0.277
RESID 51 (R): C 173.101 173.101 175.958 -2.857
RESID 51 (R): CA 58.562 58.562 56.894 1.668
RESID 51 (R): CB 30.167 30.167 28.984 1.183
RESID 51 (R): H 8.958 8.958 8.712 0.246
RESID 52 (E): N 117.542 117.542 118.704 -1.162
RESID 52 (E): HA 4.278 4.278 4.280 -0.002
RESID 52 (E): C 172.201 172.201 177.360 -5.159
RESID 52 (E): CA 58.524 58.524 57.251 1.273
RESID 52 (E): CB 30.278 30.278 29.345 0.933
RESID 52 (E): H 8.561 8.561 8.186 0.375
RESID 53 (T): N 107.065 107.065 111.270 -4.205
RESID 53 (T): HA 4.436 4.436 4.514 -0.078
RESID 53 (T): C 173.851 173.851 174.738 -0.887
RESID 53 (T): CA 61.944 61.944 61.696 0.248
RESID 53 (T): CB 71.197 71.197 69.597 1.600
RESID 53 (T): H 8.087 8.087 7.644 0.443
RESID 54 (G): N 111.295 111.295 111.395 -0.100
RESID 54 (G): C 176.747 176.747 174.784 1.963
RESID 54 (G): CA 45.703 45.703 45.274 0.429
RESID 54 (G): H 8.423 8.423 7.761 0.662
RESID 55 (K): N 119.673 119.673 119.842 -0.169
RESID 55 (K): HA 4.353 4.353 4.420 -0.067
RESID 55 (K): C 173.854 173.854 176.339 -2.485
RESID 55 (K): CA 55.842 55.842 54.867 0.975
RESID 55 (K): CB 33.821 33.821 32.460 1.361
RESID 55 (K): H 7.767 7.767 7.762 0.005
RESID 56 (L): N 122.426 122.426 119.754 2.672
RESID 56 (L): HA 4.356 4.356 4.050 0.306
RESID 56 (L): C 172.534 172.534 177.823 -5.289
RESID 56 (L): CA 56.255 56.255 56.308 -0.053
RESID 56 (L): CB 41.654 41.654 41.528 0.126
RESID 56 (L): H 8.768 8.768 8.003 0.765
RESID 57 (K): N 118.264 118.264 120.883 -2.619
RESID 57 (K): HA 4.288 4.288 4.476 -0.188
RESID 57 (K): C 173.648 173.648 177.419 -3.771
RESID 57 (K): CA 56.264 56.264 55.410 0.854
RESID 57 (K): CB 34.062 34.062 33.688 0.374
RESID 57 (K): H 8.012 8.012 8.542 -0.530
RESID 58 (G): N 108.514 108.514 108.546 -0.032
RESID 58 (G): C 177.876 177.876 173.024 4.852
RESID 58 (G): CA 46.364 46.364 45.209 1.155
RESID 58 (G): H 8.334 8.334 8.572 -0.238
RESID 59 (E): N 116.119 116.119 119.719 -3.600
RESID 59 (E): HA 5.521 5.521 5.273 0.248
RESID 59 (E): C 173.860 173.860 174.239 -0.379
RESID 59 (E): CA 53.025 53.025 55.431 -2.406
RESID 59 (E): CB 34.304 34.304 33.315 0.989
RESID 59 (E): H 7.202 7.202 7.969 -0.767
RESID 60 (A): N 123.607 123.607 126.747 -3.140
RESID 60 (A): HA 5.607 5.607 5.126 0.481
RESID 60 (A): C 173.923 173.923 175.126 -1.203
RESID 60 (A): CA 50.943 50.943 51.132 -0.189
RESID 60 (A): CB 24.059 24.059 23.102 0.957
RESID 60 (A): H 8.930 8.930 9.334 -0.404
RESID 61 (T): N 108.384 108.384 114.999 -6.615
RESID 61 (T): HA 5.743 5.743 4.685 1.058
RESID 61 (T): C 176.172 176.172 173.426 2.746
RESID 61 (T): CA 59.625 59.625 60.378 -0.753
RESID 61 (T): CB 71.224 71.224 69.138 2.086
RESID 61 (T): H 8.452 8.452 8.602 -0.150
RESID 62 (V): N 120.200 120.200 127.594 -7.394
RESID 62 (V): HA 4.244 4.244 4.088 0.156
RESID 62 (V): C 175.994 175.994 174.733 1.261
RESID 62 (V): CA 61.426 61.426 61.870 -0.444
RESID 62 (V): CB 34.685 34.685 32.821 1.864
RESID 62 (V): H 8.071 8.071 8.694 -0.623
RESID 63 (S): N 121.689 121.689 121.352 0.337
RESID 63 (S): HA 5.261 5.261 4.714 0.547
RESID 63 (S): C 177.943 177.943 173.600 4.343
RESID 63 (S): CA 57.662 57.662 56.871 0.791
RESID 63 (S): CB 64.427 64.427 64.154 0.273
RESID 63 (S): H 7.695 7.695 8.154 -0.459
RESID 64 (F): N 122.640 122.640 126.065 -3.425
RESID 64 (F): HA 4.854 4.854 4.743 0.111
RESID 64 (F): C 174.605 174.605 175.650 -1.045
RESID 64 (F): CA 58.204 58.204 57.216 0.988
RESID 64 (F): CB 41.976 41.976 42.667 -0.691
RESID 64 (F): H 9.025 9.025 8.501 0.524
RESID 65 (D): N 119.943 119.943 121.185 -1.242
RESID 65 (D): HA 4.435 4.435 4.502 -0.067
RESID 65 (D): C 174.396 174.396 176.316 -1.920
RESID 65 (D): CA 57.442 57.442 56.046 1.396
RESID 65 (D): CB 42.034 42.034 41.911 0.123
RESID 65 (D): H 8.512 8.512 9.071 -0.559
RESID 66 (D): N 116.125 116.125 118.804 -2.679
RESID 66 (D): HA 5.399 5.399 5.128 0.271
RESID 66 (D): C 175.936 175.936 174.691 1.245
RESID 66 (D): CA 50.793 50.793 51.532 -0.739
RESID 66 (D): CB 42.919 42.919 42.449 0.470
RESID 66 (D): H 8.323 8.323 7.961 0.362
RESID 67 (P): HA 4.450 4.450 4.320 0.130
RESID 67 (P): CA 66.924 66.924 66.581 0.343
RESID 67 (P): CB 29.830 29.830 30.345 -0.515
RESID 68 (P): HA 4.419 4.419 4.265 0.154
RESID 68 (P): C 171.345 171.345 178.944 -7.599
RESID 68 (P): CA 66.235 66.235 66.230 0.005
RESID 68 (P): CB 30.997 30.997 31.032 -0.035
RESID 69 (S): N 114.544 114.544 114.461 0.083
RESID 69 (S): HA 4.036 4.036 4.186 -0.150
RESID 69 (S): C 176.535 176.535 176.348 0.187
RESID 69 (S): CA 61.837 61.837 61.910 -0.073
RESID 69 (S): CB 62.773 62.773 62.897 -0.124
RESID 69 (S): H 8.004 8.004 8.298 -0.294
RESID 70 (A): N 122.649 122.649 124.151 -1.502
RESID 70 (A): HA 3.593 3.593 3.527 0.066
RESID 70 (A): C 172.686 172.686 179.380 -6.694
RESID 70 (A): CA 55.036 55.036 55.310 -0.274
RESID 70 (A): CB 17.864 17.864 18.223 -0.359
RESID 70 (A): H 7.383 7.383 7.671 -0.288
RESID 71 (K): N 116.308 116.308 119.655 -3.347
RESID 71 (K): HA 3.775 3.775 3.706 0.069
RESID 71 (K): C 172.333 172.333 178.406 -6.073
RESID 71 (K): CA 59.002 59.002 58.552 0.450
RESID 71 (K): CB 32.442 32.442 31.563 0.879
RESID 71 (K): H 7.159 7.159 7.601 -0.442
RESID 72 (A): N 119.806 119.806 121.061 -1.255
RESID 72 (A): HA 4.166 4.166 4.440 -0.274
RESID 72 (A): C 170.530 170.530 179.839 -9.309
RESID 72 (A): CA 54.715 54.715 54.736 -0.021
RESID 72 (A): CB 17.820 17.820 18.231 -0.411
RESID 72 (A): H 7.924 7.924 8.186 -0.262
RESID 73 (A): N 120.524 120.524 121.473 -0.949
RESID 73 (A): HA 4.279 4.279 4.329 -0.050
RESID 73 (A): C 171.039 171.039 180.194 -9.155
RESID 73 (A): CA 55.379 55.379 54.867 0.512
RESID 73 (A): CB 19.131 19.131 18.667 0.464
RESID 73 (A): H 8.104 8.104 7.816 0.288
RESID 74 (I): N 119.875 119.875 118.956 0.919
RESID 74 (I): HA 3.414 3.414 3.802 -0.388
RESID 74 (I): C 172.435 172.435 177.530 -5.095
RESID 74 (I): CA 65.844 65.844 65.237 0.607
RESID 74 (I): CB 38.743 38.743 37.715 1.028
RESID 74 (I): H 7.574 7.574 8.184 -0.610
RESID 75 (D): N 117.867 117.867 118.063 -0.196
RESID 75 (D): HA 4.311 4.311 4.427 -0.116
RESID 75 (D): C 172.054 172.054 176.553 -4.499
RESID 75 (D): CA 57.161 57.161 56.492 0.669
RESID 75 (D): CB 40.531 40.531 40.923 -0.392
RESID 75 (D): H 7.937 7.937 7.865 0.072
RESID 76 (W): N 117.313 117.313 120.697 -3.384
RESID 76 (W): HA 4.356 4.356 4.548 -0.192
RESID 76 (W): C 173.272 173.272 176.935 -3.663
RESID 76 (W): CA 59.462 59.462 58.269 1.193
RESID 76 (W): CB 30.777 30.777 29.757 1.020
RESID 76 (W): H 8.475 8.475 8.043 0.432
RESID 77 (F): N 112.019 112.019 118.080 -6.061
RESID 77 (F): HA 4.648 4.648 4.163 0.485
RESID 77 (F): C 173.747 173.747 176.042 -2.295
RESID 77 (F): CA 59.921 59.921 60.382 -0.461
RESID 77 (F): CB 40.730 40.730 38.291 2.439
RESID 77 (F): H 8.488 8.488 7.763 0.725
RESID 78 (D): N 118.408 118.408 118.811 -0.403
RESID 78 (D): HA 4.464 4.464 4.529 -0.065
RESID 78 (D): C 172.542 172.542 176.438 -3.896
RESID 78 (D): CA 58.690 58.690 55.074 3.616
RESID 78 (D): CB 41.886 41.886 39.671 2.215
RESID 78 (D): H 7.978 7.978 8.466 -0.488
RESID 79 (G): N 115.548 115.548 103.978 11.570
RESID 79 (G): C 175.680 175.680 173.470 2.210
RESID 79 (G): CA 46.072 46.072 45.086 0.986
RESID 79 (G): H 8.615 8.615 8.512 0.103
RESID 80 (K): N 120.271 120.271 117.940 2.331
RESID 80 (K): HA 4.462 4.462 4.506 -0.044
RESID 80 (K): C 175.853 175.853 175.077 0.776
RESID 80 (K): CA 55.150 55.150 54.685 0.465
RESID 80 (K): CB 32.426 32.426 34.164 -1.738
RESID 80 (K): H 8.013 8.013 7.930 0.083
RESID 81 (E): N 115.765 115.765 118.015 -2.250
RESID 81 (E): HA 4.698 4.698 5.002 -0.304
RESID 81 (E): C 173.263 173.263 175.607 -2.344
RESID 81 (E): CA 55.924 55.924 54.939 0.985
RESID 81 (E): CB 32.042 32.042 31.271 0.771
RESID 81 (E): H 8.201 8.201 8.500 -0.299
RESID 82 (F): N 127.080 127.080 124.811 2.269
RESID 82 (F): HA 4.496 4.496 4.313 0.183
RESID 82 (F): C 175.349 175.349 175.456 -0.107
RESID 82 (F): CA 56.716 56.716 57.665 -0.949
RESID 82 (F): CB 41.994 41.994 39.351 2.643
RESID 82 (F): H 9.162 9.162 9.112 0.050
RESID 83 (S): N 125.136 125.136 119.140 5.996
RESID 83 (S): HA 3.803 3.803 4.054 -0.251
RESID 83 (S): C 175.543 175.543 174.426 1.117
RESID 83 (S): CA 58.371 58.371 59.234 -0.863
RESID 83 (S): CB 62.519 62.519 62.127 0.392
RESID 83 (S): H 9.193 9.193 8.841 0.352
RESID 84 (G): N 103.581 103.581 104.953 -1.372
RESID 84 (G): C 177.188 177.188 173.715 3.473
RESID 84 (G): CA 45.052 45.052 44.940 0.112
RESID 84 (G): H 8.446 8.446 8.062 0.384
RESID 85 (N): N 119.051 119.051 121.409 -2.358
RESID 85 (N): HA 5.334 5.334 5.150 0.184
RESID 85 (N): C 178.020 178.020 172.683 5.337
RESID 85 (N): CA 50.471 50.471 51.037 -0.566
RESID 85 (N): CB 41.117 41.117 38.686 2.431
RESID 85 (N): H 7.762 7.762 8.192 -0.430
RESID 86 (P): HA 4.667 4.667 5.582 -0.915
RESID 86 (P): C 173.474 173.474 176.395 -2.921
RESID 86 (P): CA 62.710 62.710 62.351 0.359
RESID 86 (P): CB 31.870 31.870 32.989 -1.119
RESID 87 (I): N 117.270 117.270 116.174 1.096
RESID 87 (I): HA 5.146 5.146 5.290 -0.144
RESID 87 (I): C 174.495 174.495 174.498 -0.003
RESID 87 (I): CA 59.491 59.491 58.656 0.835
RESID 87 (I): CB 41.671 41.671 42.706 -1.035
RESID 87 (I): H 8.469 8.469 9.276 -0.807
RESID 88 (K): N 122.271 122.271 120.651 1.620
RESID 88 (K): HA 5.192 5.192 4.829 0.363
RESID 88 (K): C 174.393 174.393 174.989 -0.596
RESID 88 (K): CA 54.138 54.138 55.352 -1.214
RESID 88 (K): CB 35.049 35.049 34.410 0.639
RESID 88 (K): H 8.353 8.353 8.250 0.103
RESID 89 (V): N 125.661 125.661 126.622 -0.961
RESID 89 (V): HA 4.963 4.963 4.786 0.177
RESID 89 (V): C 177.160 177.160 175.856 1.304
RESID 89 (V): CA 61.361 61.361 62.452 -1.091
RESID 89 (V): CB 34.770 34.770 33.066 1.704
RESID 89 (V): H 9.414 9.414 8.567 0.847
RESID 90 (S): N 119.538 119.538 120.495 -0.957
RESID 90 (S): HA 4.710 4.710 4.883 -0.173
RESID 90 (S): C 176.533 176.533 173.743 2.790
RESID 90 (S): CA 56.936 56.936 56.220 0.716
RESID 90 (S): CB 66.470 66.470 65.047 1.423
RESID 90 (S): H 8.945 8.945 8.253 0.692
RESID 91 (F): N 120.115 120.115 122.650 -2.535
RESID 91 (F): HA 4.673 4.673 4.711 -0.038
RESID 91 (F): C 173.349 173.349 174.463 -1.114
RESID 91 (F): CA 61.155 61.155 56.023 5.132
RESID 91 (F): CB 39.503 39.503 38.630 0.873
RESID 91 (F): H 8.919 8.919 8.682 0.237
RESID 92 (A): N 124.386 124.386 123.392 0.994
RESID 92 (A): HA 4.356 4.356 4.248 0.108
RESID 92 (A): C 172.984 172.984 175.882 -2.898
RESID 92 (A): CA 52.098 52.098 52.890 -0.792
RESID 92 (A): CB 19.406 19.406 18.477 0.929
RESID 92 (A): H 8.563 8.563 7.893 0.670
RESID 93 (T): N 116.073 116.073 112.268 3.805
RESID 93 (T): HA 4.208 4.208 4.519 -0.311
RESID 93 (T): C 176.032 176.032 174.230 1.802
RESID 93 (T): CA 62.255 62.255 61.010 1.246
RESID 93 (T): CB 69.708 69.708 70.301 -0.593
RESID 93 (T): H 8.312 8.312 8.196 0.116
RESID 94 (R): N 124.359 124.359 118.569 5.790
RESID 94 (R): HA 4.337 4.337 3.993 0.344
RESID 94 (R): C 174.426 174.426 175.939 -1.513
RESID 94 (R): CA 56.055 56.055 57.024 -0.969
RESID 94 (R): CB 30.911 30.911 29.617 1.294
RESID 94 (R): H 8.493 8.493 8.533 -0.040
RESID 95 (R): N 122.515 122.515 118.612 3.903
RESID 95 (R): HA 4.228 4.228 4.531 -0.303
RESID 95 (R): C 174.306 174.306 175.815 -1.509
RESID 95 (R): CA 56.142 56.142 55.060 1.082
RESID 95 (R): CB 30.966 30.966 29.935 1.031
RESID 95 (R): H 8.343 8.343 8.401 -0.058
RESID 96 (A): N 125.127 125.127 124.184 0.943
RESID 96 (A): HA 4.209 4.209 3.928 0.281
RESID 96 (A): C 173.226 173.226 177.102 -3.876
RESID 96 (A): CA 52.770 52.770 53.512 -0.742
RESID 96 (A): CB 19.193 19.193 17.925 1.268
RESID 96 (A): H 8.402 8.402 8.839 -0.437
RESID 97 (D): N 118.483 118.483 117.116 1.367
RESID 97 (D): HA 4.498 4.498 4.292 0.206
RESID 97 (D): C 174.302 174.302 174.717 -0.415
RESID 97 (D): CA 54.091 54.091 55.239 -1.148
RESID 97 (D): CB 40.907 40.907 40.665 0.242
RESID 97 (D): H 8.206 8.206 7.943 0.263
RESID 98 (F): N 120.321 120.321 117.164 3.157
RESID 98 (F): HA 4.490 4.490 4.170 0.320
RESID 98 (F): C 174.878 174.878 173.214 1.664
RESID 98 (F): CA 58.160 58.160 58.364 -0.204
RESID 98 (F): CB 39.303 39.303 36.266 3.037
RESID 98 (F): H 7.990 7.990 8.450 -0.460
RESID 99 (N): N 120.016 120.016 122.437 -2.421
RESID 99 (N): HA 4.609 4.609 4.546 0.063
RESID 99 (N): C 175.348 175.348 173.923 1.425
RESID 99 (N): CA 53.313 53.313 53.398 -0.085
RESID 99 (N): CB 38.727 38.727 39.717 -0.990
RESID 99 (N): H 8.336 8.336 8.646 -0.310
RESID 100 (R): N 121.374 121.374 124.696 -3.322
RESID 100 (R): HA 4.273 4.273 4.673 -0.400
RESID 100 (R): C 173.627 173.627 176.738 -3.111
RESID 100 (R): CA 56.492 56.492 55.307 1.185
RESID 100 (R): CB 30.519 30.519 31.097 -0.578
RESID 100 (R): H 8.181 8.181 8.514 -0.333
RESID 101 (G): N 109.586 109.586 114.654 -5.068
RESID 101 (G): C 175.739 175.739 174.849 0.890
RESID 101 (G): CA 45.380 45.380 44.939 0.441
RESID 101 (G): H 8.413 8.413 8.833 -0.420
RESID 102 (G): N 108.692 108.692 112.154 -3.462
RESID 102 (G): C 176.286 176.286 174.555 1.731
RESID 102 (G): CA 45.338 45.338 45.389 -0.051
RESID 102 (G): H 8.281 8.281 8.249 0.032
RESID 103 (G): N 108.844 108.844 107.637 1.207
RESID 103 (G): C 175.798 175.798 173.132 2.666
RESID 103 (G): CA 45.346 45.346 44.332 1.014
RESID 103 (G): H 8.364 8.364 7.853 0.511
RESID 104 (N): N 118.527 118.527 117.700 0.827
RESID 104 (N): HA 4.718 4.718 4.854 -0.136
RESID 104 (N): C 174.547 174.547 175.843 -1.296
RESID 104 (N): CA 53.209 53.209 52.938 0.271
RESID 104 (N): CB 38.879 38.879 39.041 -0.162
RESID 104 (N): H 8.438 8.438 8.684 -0.246
RESID 105 (G): N 109.166 109.166 107.776 1.390
RESID 105 (G): C 176.074 176.074 172.848 3.226
RESID 105 (G): CA 45.602 45.602 44.392 1.210
RESID 105 (G): H 8.477 8.477 7.669 0.808
RESID 106 (R): N 120.341 120.341 119.598 0.743
RESID 106 (R): HA 4.351 4.351 4.786 -0.435
RESID 106 (R): C 173.491 173.491 175.239 -1.748
RESID 106 (R): CA 56.227 56.227 55.411 0.816
RESID 106 (R): CB 30.629 30.629 31.047 -0.418
RESID 106 (R): H 8.244 8.244 8.468 -0.224
RESID 107 (G): N 109.856 109.856 109.757 0.099
RESID 107 (G): C 175.834 175.834 173.951 1.883
RESID 107 (G): CA 45.441 45.441 44.499 0.942
RESID 107 (G): H 8.522 8.522 8.287 0.235
N HA C CA CB H
RESID 3 (D): 0.925 -0.066 -2.212 -0.874 -0.138 -0.292
RESID 4 (N): 4.208 0.083 -0.774 0.937 -0.241 0.041
RESID 5 (S): 1.957 -0.521 2.068 1.495 -0.853 -0.033
RESID 6 (D): -0.637 -0.056 -0.014 -0.349 -0.204 -0.036
RESID 7 (N): 1.263 0.154 1.723 -0.059 0.186 0.305
RESID 8 (N): 0.540 0.125 0.583 -0.495 -0.736 0.088
RESID 9 (T): 2.729 1.050 2.817 -1.006 2.893 1.045
RESID 10 (I): -1.594 0.480 2.635 0.470 -0.805 0.176
RESID 11 (F): 3.723 0.644 2.067 -1.835 0.780 1.563
RESID 12 (V): 1.309 0.355 2.000 -0.675 2.752 -0.436
RESID 13 (Q): -5.004 -0.200 -0.554 -0.062 3.405 0.420
RESID 14 (G): -2.815 ----- 2.441 0.016 ----- -0.988
RESID 15 (L): -3.048 -0.552 -4.559 -0.312 1.038 0.615
RESID 16 (G): -1.453 ----- 2.965 -2.360 ----- -0.284
RESID 17 (E): -7.514 -0.330 -1.860 1.230 0.382 0.104
RESID 18 (N): 2.094 0.231 0.533 -0.620 -1.222 0.719
RESID 19 (V): -4.117 0.395 2.944 -1.984 1.873 -1.426
RESID 20 (T): -3.721 0.135 0.900 -1.659 1.978 -0.435
RESID 21 (I): -2.048 -0.387 -4.388 2.349 0.278 0.561
RESID 22 (E): -2.520 0.003 -7.448 0.460 0.087 0.251
RESID 23 (S): -0.097 0.074 -4.358 -0.295 -0.073 0.068
RESID 24 (V): 3.128 -0.261 -4.677 0.553 -0.552 0.140
RESID 25 (A): 1.557 -0.169 -7.824 0.798 -0.651 -0.003
RESID 26 (D): -2.844 -0.210 -4.580 0.278 -0.275 0.148
RESID 27 (Y): 1.513 -0.406 -3.220 2.332 0.545 -0.343
RESID 28 (F): -7.757 0.211 -1.947 5.876 0.839 -0.423
RESID 29 (K): 1.934 0.335 -2.986 2.492 0.440 0.649
RESID 30 (Q): -1.960 -0.183 -3.464 -0.099 0.614 -0.718
RESID 31 (I): -1.738 0.065 0.022 -3.855 1.431 -0.271
RESID 32 (G): 2.046 ----- 8.484 0.339 ----- -0.305
RESID 33 (I): -3.631 -0.064 -1.441 1.232 0.250 -0.019
RESID 34 (I): 3.465 0.202 -1.674 0.272 0.189 0.295
RESID 35 (K): 2.338 -0.065 -1.140 1.526 2.771 0.117
RESID 36 (T): -0.300 0.275 1.939 -0.983 0.872 0.338
RESID 37 (N): 3.885 -0.334 -2.151 1.621 -0.868 0.407
RESID 38 (K): 1.620 -0.079 -4.100 -0.208 1.105 0.122
RESID 39 (K): -1.230 -0.026 -5.426 0.326 -0.574 0.638
RESID 40 (T): -4.886 0.009 -0.918 -1.339 0.171 -0.323
RESID 41 (G): 0.647 ----- 3.228 0.433 ----- 0.053
RESID 42 (Q): 0.358 -0.131 3.593 1.642 0.052 -0.004
RESID 43 (P): ----- 0.504 -3.274 -0.845 0.873 -----
RESID 44 (M): 0.222 -0.121 1.684 0.281 -3.881 0.313
RESID 45 (I): 4.599 0.240 1.995 -0.806 -0.202 -0.562
RESID 46 (N): 0.602 0.035 3.446 -0.472 0.008 -0.463
RESID 47 (L): 3.334 -0.148 -1.815 -0.967 -1.596 0.666
RESID 48 (Y): -2.429 0.050 -1.378 0.368 2.362 -0.982
RESID 49 (T): 2.879 0.293 3.208 0.567 -0.090 1.122
RESID 50 (D): -0.986 -0.204 -3.091 1.079 1.271 0.333
RESID 51 (R): 1.505 -0.277 -2.857 1.668 1.183 0.246
RESID 52 (E): -1.162 -0.002 -5.159 1.273 0.933 0.375
RESID 53 (T): -4.205 -0.078 -0.887 0.248 1.600 0.443
RESID 54 (G): -0.100 ----- 1.963 0.429 ----- 0.662
RESID 55 (K): -0.169 -0.067 -2.485 0.975 1.361 0.005
RESID 56 (L): 2.672 0.306 -5.289 -0.053 0.126 0.765
RESID 57 (K): -2.619 -0.188 -3.771 0.854 0.374 -0.530
RESID 58 (G): -0.032 ----- 4.852 1.155 ----- -0.238
RESID 59 (E): -3.600 0.248 -0.379 -2.406 0.989 -0.767
RESID 60 (A): -3.140 0.481 -1.203 -0.189 0.957 -0.404
RESID 61 (T): -6.615 1.058 2.746 -0.753 2.086 -0.150
RESID 62 (V): -7.394 0.156 1.261 -0.444 1.864 -0.623
RESID 63 (S): 0.337 0.547 4.343 0.791 0.273 -0.459
RESID 64 (F): -3.425 0.111 -1.045 0.988 -0.691 0.524
RESID 65 (D): -1.242 -0.067 -1.920 1.396 0.123 -0.559
RESID 66 (D): -2.679 0.271 1.245 -0.739 0.470 0.362
RESID 67 (P): ----- 0.130 ----- 0.343 -0.515 -----
RESID 68 (P): ----- 0.154 -7.599 0.005 -0.035 -----
RESID 69 (S): 0.083 -0.150 0.187 -0.073 -0.124 -0.294
RESID 70 (A): -1.502 0.066 -6.694 -0.274 -0.359 -0.288
RESID 71 (K): -3.347 0.069 -6.073 0.450 0.879 -0.442
RESID 72 (A): -1.255 -0.274 -9.309 -0.021 -0.411 -0.262
RESID 73 (A): -0.949 -0.050 -9.155 0.512 0.464 0.288
RESID 74 (I): 0.919 -0.388 -5.095 0.607 1.028 -0.610
RESID 75 (D): -0.196 -0.116 -4.499 0.669 -0.392 0.072
RESID 76 (W): -3.384 -0.192 -3.663 1.193 1.020 0.432
RESID 77 (F): -6.061 0.485 -2.295 -0.461 2.439 0.725
RESID 78 (D): -0.403 -0.065 -3.896 3.616 2.215 -0.488
RESID 79 (G): 11.570 ----- 2.210 0.986 ----- 0.103
RESID 80 (K): 2.331 -0.044 0.776 0.465 -1.738 0.083
RESID 81 (E): -2.250 -0.304 -2.344 0.985 0.771 -0.299
RESID 82 (F): 2.269 0.183 -0.107 -0.949 2.643 0.050
RESID 83 (S): 5.996 -0.251 1.117 -0.863 0.392 0.352
RESID 84 (G): -1.372 ----- 3.473 0.112 ----- 0.384
RESID 85 (N): -2.358 0.184 5.337 -0.566 2.431 -0.430
RESID 86 (P): ----- -0.915 -2.921 0.359 -1.119 -----
RESID 87 (I): 1.096 -0.144 -0.003 0.835 -1.035 -0.807
RESID 88 (K): 1.620 0.363 -0.596 -1.214 0.639 0.103
RESID 89 (V): -0.961 0.177 1.304 -1.091 1.704 0.847
RESID 90 (S): -0.957 -0.173 2.790 0.716 1.423 0.692
RESID 91 (F): -2.535 -0.038 -1.114 5.132 0.873 0.237
RESID 92 (A): 0.994 0.108 -2.898 -0.792 0.929 0.670
RESID 93 (T): 3.805 -0.311 1.802 1.246 -0.593 0.116
RESID 94 (R): 5.790 0.344 -1.513 -0.969 1.294 -0.040
RESID 95 (R): 3.903 -0.303 -1.509 1.082 1.031 -0.058
RESID 96 (A): 0.943 0.281 -3.876 -0.742 1.268 -0.437
RESID 97 (D): 1.367 0.206 -0.415 -1.148 0.242 0.263
RESID 98 (F): 3.157 0.320 1.664 -0.204 3.037 -0.460
RESID 99 (N): -2.421 0.063 1.425 -0.085 -0.990 -0.310
RESID 100 (R): -3.322 -0.400 -3.111 1.185 -0.578 -0.333
RESID 101 (G): -5.068 ----- 0.890 0.441 ----- -0.420
RESID 102 (G): -3.462 ----- 1.731 -0.051 ----- 0.032
RESID 103 (G): 1.207 ----- 2.666 1.014 ----- 0.511
RESID 104 (N): 0.827 -0.136 -1.296 0.271 -0.162 -0.246
RESID 105 (G): 1.390 ----- 3.226 1.210 ----- 0.808
RESID 106 (R): 0.743 -0.435 -1.748 0.816 -0.418 -0.224
RESID 107 (G): 0.099 ----- 1.883 0.942 ----- 0.235
DATA CS_STAT_INFO N RMS: 3.133 ppm Count: 102 Average Difference: 0.314 +/- 3.132 ppm
DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 114 Average Difference: -0.054 +/- 0.317 ppm
DATA CS_STAT_INFO C RMS: 3.401 ppm Count: 105 Average Difference: 0.839 +/- 3.312 ppm
DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 106 Average Difference: -0.264 +/- 1.316 ppm
DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 93 Average Difference: -0.500 +/- 1.196 ppm
DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 102 Average Difference: -0.032 +/- 0.497 ppm
############################################################################
For conformer 20:
Atom Original Corrected SPARTA Difference
RESID 2 (Q): N 121.692 121.692 120.380 1.312
RESID 2 (Q): HA 4.266 4.266 3.971 0.295
RESID 2 (Q): C 175.248 175.248 175.341 -0.093
RESID 2 (Q): CA 55.996 55.996 56.693 -0.697
RESID 2 (Q): CB 29.639 29.639 28.213 1.426
RESID 2 (Q): H 8.621 8.621 8.591 0.030
RESID 3 (D): N 121.801 121.801 120.911 0.890
RESID 3 (D): HA 4.568 4.568 4.491 0.077
RESID 3 (D): C 174.336 174.336 176.642 -2.306
RESID 3 (D): CA 54.062 54.062 55.659 -1.597
RESID 3 (D): CB 41.071 41.071 40.986 0.085
RESID 3 (D): H 8.436 8.436 8.730 -0.294
RESID 4 (N): N 120.292 120.292 118.320 1.972
RESID 4 (N): HA 4.637 4.637 4.798 -0.161
RESID 4 (N): C 174.415 174.415 174.979 -0.564
RESID 4 (N): CA 53.861 53.861 53.417 0.444
RESID 4 (N): CB 38.534 38.534 38.599 -0.065
RESID 4 (N): H 8.528 8.528 8.159 0.369
RESID 5 (S): N 117.091 117.091 118.119 -1.028
RESID 5 (S): HA 4.163 4.163 4.378 -0.215
RESID 5 (S): C 176.370 176.370 174.434 1.936
RESID 5 (S): CA 60.846 60.846 60.619 0.227
RESID 5 (S): CB 63.136 63.136 63.473 -0.337
RESID 5 (S): H 8.470 8.470 8.404 0.066
RESID 6 (D): N 119.436 119.436 118.401 1.035
RESID 6 (D): HA 4.695 4.695 4.693 0.002
RESID 6 (D): C 175.048 175.048 174.916 0.132
RESID 6 (D): CA 53.094 53.094 53.837 -0.743
RESID 6 (D): CB 40.935 40.935 41.566 -0.631
RESID 6 (D): H 8.218 8.218 8.373 -0.155
RESID 7 (N): N 119.696 119.696 115.817 3.879
RESID 7 (N): HA 4.628 4.628 4.413 0.215
RESID 7 (N): C 176.539 176.539 175.073 1.466
RESID 7 (N): CA 53.158 53.158 53.783 -0.625
RESID 7 (N): CB 38.859 38.859 38.490 0.369
RESID 7 (N): H 7.734 7.734 8.038 -0.304
RESID 8 (N): N 119.436 119.436 116.415 3.021
RESID 8 (N): HA 4.868 4.868 4.426 0.442
RESID 8 (N): C 175.327 175.327 175.763 -0.436
RESID 8 (N): CA 53.204 53.204 54.205 -1.001
RESID 8 (N): CB 38.495 38.495 38.474 0.021
RESID 8 (N): H 8.350 8.350 8.697 -0.347
RESID 9 (T): N 118.650 118.650 114.602 4.048
RESID 9 (T): HA 5.557 5.557 4.590 0.967
RESID 9 (T): C 177.117 177.117 173.731 3.386
RESID 9 (T): CA 62.314 62.314 63.692 -1.378
RESID 9 (T): CB 71.225 71.225 69.880 1.345
RESID 9 (T): H 8.428 8.428 7.480 0.948
RESID 10 (I): N 118.556 118.556 114.498 4.058
RESID 10 (I): HA 5.165 5.165 4.680 0.485
RESID 10 (I): C 176.837 176.837 173.838 2.999
RESID 10 (I): CA 59.298 59.298 58.967 0.331
RESID 10 (I): CB 39.880 39.880 41.972 -2.092
RESID 10 (I): H 8.770 8.770 8.438 0.332
RESID 11 (F): N 123.798 123.798 120.442 3.356
RESID 11 (F): HA 5.420 5.420 4.879 0.541
RESID 11 (F): C 177.066 177.066 174.226 2.840
RESID 11 (F): CA 55.362 55.362 55.677 -0.315
RESID 11 (F): CB 41.868 41.868 41.946 -0.078
RESID 11 (F): H 9.548 9.548 8.064 1.484
RESID 12 (V): N 127.993 127.993 127.372 0.621
RESID 12 (V): HA 4.958 4.958 4.565 0.393
RESID 12 (V): C 176.965 176.965 174.925 2.040
RESID 12 (V): CA 59.835 59.835 61.627 -1.792
RESID 12 (V): CB 34.800 34.800 32.525 2.275
RESID 12 (V): H 8.940 8.940 9.074 -0.134
RESID 13 (Q): N 122.289 122.289 127.429 -5.140
RESID 13 (Q): HA 4.779 4.779 4.912 -0.133
RESID 13 (Q): C 175.631 175.631 176.234 -0.603
RESID 13 (Q): CA 54.110 54.110 53.672 0.438
RESID 13 (Q): CB 34.132 34.132 30.378 3.754
RESID 13 (Q): H 8.747 8.747 8.259 0.488
RESID 14 (G): N 109.212 109.212 112.749 -3.537
RESID 14 (G): C 175.436 175.436 173.405 2.031
RESID 14 (G): CA 45.430 45.430 45.323 0.107
RESID 14 (G): H 8.236 8.236 9.146 -0.910
RESID 15 (L): N 117.824 117.824 120.298 -2.474
RESID 15 (L): HA 3.706 3.706 4.495 -0.789
RESID 15 (L): C 174.111 174.111 176.273 -2.162
RESID 15 (L): CA 55.718 55.718 55.508 0.210
RESID 15 (L): CB 42.433 42.433 41.878 0.555
RESID 15 (L): H 8.442 8.442 7.249 1.193
RESID 16 (G): N 105.063 105.063 105.527 -0.464
RESID 16 (G): C 177.771 177.771 173.702 4.069
RESID 16 (G): CA 44.094 44.094 44.375 -0.281
RESID 16 (G): H 8.006 8.006 7.785 0.221
RESID 17 (E): N 113.781 113.781 118.974 -5.193
RESID 17 (E): HA 4.119 4.119 3.783 0.336
RESID 17 (E): C 173.937 173.937 175.245 -1.308
RESID 17 (E): CA 57.281 57.281 56.959 0.322
RESID 17 (E): CB 30.436 30.436 29.267 1.169
RESID 17 (E): H 8.134 8.134 8.533 -0.399
RESID 18 (N): N 116.660 116.660 113.862 2.798
RESID 18 (N): HA 4.941 4.941 4.570 0.371
RESID 18 (N): C 175.900 175.900 173.323 2.577
RESID 18 (N): CA 52.478 52.478 52.575 -0.097
RESID 18 (N): CB 38.485 38.485 39.102 -0.617
RESID 18 (N): H 8.407 8.407 7.778 0.629
RESID 19 (V): N 118.323 118.323 122.704 -4.381
RESID 19 (V): HA 4.152 4.152 4.089 0.063
RESID 19 (V): C 177.655 177.655 175.263 2.392
RESID 19 (V): CA 61.877 61.877 62.779 -0.902
RESID 19 (V): CB 32.513 32.513 30.813 1.700
RESID 19 (V): H 6.855 6.855 7.818 -0.963
RESID 20 (T): N 111.636 111.636 120.137 -8.501
RESID 20 (T): HA 4.719 4.719 4.567 0.152
RESID 20 (T): C 175.266 175.266 174.749 0.517
RESID 20 (T): CA 58.698 58.698 60.488 -1.790
RESID 20 (T): CB 72.948 72.948 71.851 1.097
RESID 20 (T): H 7.328 7.328 7.856 -0.528
RESID 21 (I): N 122.147 122.147 124.025 -1.878
RESID 21 (I): HA 3.518 3.518 3.843 -0.325
RESID 21 (I): C 173.198 173.198 177.881 -4.683
RESID 21 (I): CA 65.772 65.772 63.486 2.286
RESID 21 (I): CB 37.583 37.583 36.670 0.913
RESID 21 (I): H 9.074 9.074 8.664 0.410
RESID 22 (E): N 118.154 118.154 120.057 -1.903
RESID 22 (E): HA 3.986 3.986 4.051 -0.065
RESID 22 (E): C 171.799 171.799 179.161 -7.362
RESID 22 (E): CA 60.613 60.613 59.535 1.078
RESID 22 (E): CB 28.791 28.791 28.672 0.119
RESID 22 (E): H 8.814 8.814 8.749 0.065
RESID 23 (S): N 115.921 115.921 115.126 0.795
RESID 23 (S): HA 4.384 4.384 4.341 0.043
RESID 23 (S): C 172.447 172.447 176.921 -4.474
RESID 23 (S): CA 61.239 61.239 61.265 -0.026
RESID 23 (S): CB 62.838 62.838 62.853 -0.015
RESID 23 (S): H 8.236 8.236 8.173 0.063
RESID 24 (V): N 124.867 124.867 121.872 2.995
RESID 24 (V): HA 3.748 3.748 4.219 -0.471
RESID 24 (V): C 173.016 173.016 177.639 -4.623
RESID 24 (V): CA 67.254 67.254 66.462 0.792
RESID 24 (V): CB 31.533 31.533 31.994 -0.461
RESID 24 (V): H 7.973 7.973 8.155 -0.182
RESID 25 (A): N 123.198 123.198 121.330 1.868
RESID 25 (A): HA 3.899 3.899 3.964 -0.065
RESID 25 (A): C 171.061 171.061 178.623 -7.562
RESID 25 (A): CA 55.695 55.695 54.799 0.896
RESID 25 (A): CB 17.738 17.738 18.358 -0.620
RESID 25 (A): H 8.695 8.695 8.516 0.179
RESID 26 (D): N 115.503 115.503 118.563 -3.060
RESID 26 (D): HA 4.323 4.323 4.488 -0.165
RESID 26 (D): C 173.108 173.108 178.540 -5.432
RESID 26 (D): CA 57.323 57.323 56.920 0.403
RESID 26 (D): CB 41.052 41.052 41.104 -0.052
RESID 26 (D): H 8.312 8.312 7.967 0.345
RESID 27 (Y): N 119.224 119.224 118.977 0.247
RESID 27 (Y): HA 4.200 4.200 4.536 -0.336
RESID 27 (Y): C 172.908 172.908 176.708 -3.800
RESID 27 (Y): CA 61.016 61.016 59.704 1.312
RESID 27 (Y): CB 39.932 39.932 38.835 1.097
RESID 27 (Y): H 7.533 7.533 7.839 -0.306
RESID 28 (F): N 112.595 112.595 118.665 -6.070
RESID 28 (F): HA 4.330 4.330 3.997 0.333
RESID 28 (F): C 173.082 173.082 175.518 -2.436
RESID 28 (F): CA 61.784 61.784 57.678 4.106
RESID 28 (F): CB 40.003 40.003 38.361 1.642
RESID 28 (F): H 7.974 7.974 7.693 0.281
RESID 29 (K): N 118.820 118.820 118.151 0.669
RESID 29 (K): HA 4.917 4.917 4.744 0.173
RESID 29 (K): C 173.682 173.682 176.988 -3.306
RESID 29 (K): CA 58.280 58.280 56.546 1.734
RESID 29 (K): CB 31.291 31.291 31.822 -0.531
RESID 29 (K): H 8.325 8.325 7.474 0.851
RESID 30 (Q): N 116.232 116.232 117.676 -1.444
RESID 30 (Q): HA 4.135 4.135 4.301 -0.166
RESID 30 (Q): C 173.790 173.790 177.420 -3.630
RESID 30 (Q): CA 57.546 57.546 57.563 -0.017
RESID 30 (Q): CB 29.898 29.898 29.136 0.762
RESID 30 (Q): H 7.518 7.518 8.008 -0.490
RESID 31 (I): N 116.489 116.489 118.920 -2.431
RESID 31 (I): HA 4.239 4.239 4.121 0.118
RESID 31 (I): C 175.599 175.599 176.072 -0.473
RESID 31 (I): CA 58.221 58.221 61.959 -3.738
RESID 31 (I): CB 40.334 40.334 39.024 1.310
RESID 31 (I): H 7.809 7.809 8.505 -0.696
RESID 32 (G): N 107.416 107.416 105.134 2.282
RESID 32 (G): C 180.182 180.182 172.133 8.049
RESID 32 (G): CA 44.994 44.994 44.964 0.030
RESID 32 (G): H 7.344 7.344 7.563 -0.219
RESID 33 (I): N 117.784 117.784 120.901 -3.117
RESID 33 (I): HA 4.089 4.089 4.444 -0.355
RESID 33 (I): C 173.301 173.301 175.347 -2.046
RESID 33 (I): CA 61.641 61.641 60.693 0.948
RESID 33 (I): CB 38.659 38.659 39.374 -0.715
RESID 33 (I): H 8.173 8.173 7.989 0.184
RESID 34 (I): N 131.781 131.781 125.039 6.742
RESID 34 (I): HA 3.787 3.787 3.721 0.066
RESID 34 (I): C 174.663 174.663 175.229 -0.566
RESID 34 (I): CA 61.370 61.370 59.966 1.404
RESID 34 (I): CB 37.995 37.995 39.107 -1.112
RESID 34 (I): H 8.687 8.687 8.293 0.394
RESID 35 (K): N 130.372 130.372 128.164 2.208
RESID 35 (K): HA 4.084 4.084 4.043 0.041
RESID 35 (K): C 175.376 175.376 176.181 -0.805
RESID 35 (K): CA 57.473 57.473 56.560 0.913
RESID 35 (K): CB 33.664 33.664 31.357 2.307
RESID 35 (K): H 8.680 8.680 8.568 0.112
RESID 36 (T): N 118.312 118.312 121.177 -2.865
RESID 36 (T): HA 4.415 4.415 4.225 0.190
RESID 36 (T): C 176.394 176.394 174.148 2.246
RESID 36 (T): CA 61.340 61.340 63.191 -1.851
RESID 36 (T): CB 70.809 70.809 69.594 1.215
RESID 36 (T): H 8.456 8.456 7.950 0.506
RESID 37 (N): N 124.092 124.092 121.844 2.248
RESID 37 (N): HA 4.530 4.530 4.858 -0.328
RESID 37 (N): C 174.235 174.235 175.713 -1.478
RESID 37 (N): CA 53.064 53.064 51.251 1.813
RESID 37 (N): CB 38.927 38.927 39.823 -0.896
RESID 37 (N): H 8.794 8.794 8.923 -0.129
RESID 38 (K): N 127.969 127.969 125.912 2.057
RESID 38 (K): HA 4.004 4.004 4.041 -0.037
RESID 38 (K): C 172.702 172.702 177.023 -4.321
RESID 38 (K): CA 58.458 58.458 58.576 -0.118
RESID 38 (K): CB 32.167 32.167 31.391 0.776
RESID 38 (K): H 8.962 8.962 8.781 0.181
RESID 39 (K): N 117.413 117.413 117.815 -0.402
RESID 39 (K): HA 4.258 4.258 4.348 -0.090
RESID 39 (K): C 172.261 172.261 177.289 -5.028
RESID 39 (K): CA 58.319 58.319 57.438 0.881
RESID 39 (K): CB 32.797 32.797 32.378 0.419
RESID 39 (K): H 8.314 8.314 7.968 0.346
RESID 40 (T): N 105.547 105.547 107.109 -1.562
RESID 40 (T): HA 4.465 4.465 4.482 -0.017
RESID 40 (T): C 174.021 174.021 176.012 -1.991
RESID 40 (T): CA 61.260 61.260 62.168 -0.908
RESID 40 (T): CB 70.997 70.997 71.285 -0.288
RESID 40 (T): H 7.422 7.422 7.985 -0.563
RESID 41 (G): N 111.631 111.631 111.390 0.241
RESID 41 (G): C 176.727 176.727 173.728 2.999
RESID 41 (G): CA 45.730 45.730 45.276 0.454
RESID 41 (G): H 8.644 8.644 8.797 -0.153
RESID 42 (Q): N 118.894 118.894 117.576 1.318
RESID 42 (Q): HA 4.669 4.669 4.835 -0.166
RESID 42 (Q): C 177.178 177.178 173.184 3.994
RESID 42 (Q): CA 53.581 53.581 52.074 1.508
RESID 42 (Q): CB 29.230 29.230 28.659 0.571
RESID 42 (Q): H 7.662 7.662 7.630 0.032
RESID 43 (P): HA 4.595 4.595 4.203 0.392
RESID 43 (P): C 172.629 172.629 176.190 -3.561
RESID 43 (P): CA 62.822 62.822 63.444 -0.622
RESID 43 (P): CB 32.696 32.696 32.129 0.567
RESID 44 (M): N 124.162 124.162 120.793 3.369
RESID 44 (M): HA 4.432 4.432 4.631 -0.199
RESID 44 (M): C 176.474 176.474 174.513 1.961
RESID 44 (M): CA 55.419 55.419 54.675 0.744
RESID 44 (M): CB 30.555 30.555 35.335 -4.780
RESID 44 (M): H 8.874 8.874 8.351 0.523
RESID 45 (I): N 126.237 126.237 121.915 4.322
RESID 45 (I): HA 4.802 4.802 4.433 0.369
RESID 45 (I): C 176.415 176.415 174.270 2.145
RESID 45 (I): CA 59.216 59.216 60.007 -0.791
RESID 45 (I): CB 42.226 42.226 42.746 -0.520
RESID 45 (I): H 7.730 7.730 8.397 -0.667
RESID 46 (N): N 124.735 124.735 124.531 0.204
RESID 46 (N): HA 4.941 4.941 5.128 -0.187
RESID 46 (N): C 176.836 176.836 173.418 3.418
RESID 46 (N): CA 51.561 51.561 52.049 -0.488
RESID 46 (N): CB 40.470 40.470 40.342 0.129
RESID 46 (N): H 8.384 8.384 9.076 -0.692
RESID 47 (L): N 122.487 122.487 119.670 2.817
RESID 47 (L): HA 4.715 4.715 4.637 0.078
RESID 47 (L): C 174.190 174.190 176.039 -1.849
RESID 47 (L): CA 53.332 53.332 54.256 -0.924
RESID 47 (L): CB 42.277 42.277 44.500 -2.223
RESID 47 (L): H 8.594 8.594 8.301 0.293
RESID 48 (Y): N 121.842 121.842 121.664 0.178
RESID 48 (Y): HA 4.767 4.767 4.975 -0.208
RESID 48 (Y): C 173.649 173.649 175.217 -1.568
RESID 48 (Y): CA 57.894 57.894 56.084 1.810
RESID 48 (Y): CB 39.199 39.199 38.937 0.263
RESID 48 (Y): H 7.666 7.666 8.631 -0.965
RESID 49 (T): N 116.554 116.554 114.014 2.540
RESID 49 (T): HA 4.806 4.806 4.628 0.178
RESID 49 (T): C 176.654 176.654 173.481 3.173
RESID 49 (T): CA 60.693 60.693 59.346 1.347
RESID 49 (T): CB 71.437 71.437 71.606 -0.169
RESID 49 (T): H 8.965 8.965 8.471 0.494
RESID 50 (D): N 123.826 123.826 123.511 0.315
RESID 50 (D): HA 4.624 4.624 4.711 -0.087
RESID 50 (D): C 173.380 173.380 176.561 -3.181
RESID 50 (D): CA 54.088 54.088 53.761 0.327
RESID 50 (D): CB 42.867 42.867 42.044 0.823
RESID 50 (D): H 8.939 8.939 8.385 0.554
RESID 51 (R): N 127.794 127.794 126.948 0.846
RESID 51 (R): HA 4.045 4.045 4.321 -0.276
RESID 51 (R): C 173.101 173.101 177.058 -3.957
RESID 51 (R): CA 58.562 58.562 57.255 1.307
RESID 51 (R): CB 30.167 30.167 29.582 0.585
RESID 51 (R): H 8.958 8.958 8.704 0.255
RESID 52 (E): N 117.542 117.542 119.826 -2.284
RESID 52 (E): HA 4.278 4.278 4.117 0.161
RESID 52 (E): C 172.201 172.201 177.868 -5.667
RESID 52 (E): CA 58.524 58.524 58.486 0.038
RESID 52 (E): CB 30.278 30.278 28.988 1.290
RESID 52 (E): H 8.561 8.561 8.160 0.401
RESID 53 (T): N 107.065 107.065 111.098 -4.033
RESID 53 (T): HA 4.436 4.436 4.424 0.012
RESID 53 (T): C 173.851 173.851 175.278 -1.427
RESID 53 (T): CA 61.944 61.944 61.841 0.103
RESID 53 (T): CB 71.197 71.197 69.652 1.545
RESID 53 (T): H 8.087 8.087 7.618 0.469
RESID 54 (G): N 111.295 111.295 109.111 2.184
RESID 54 (G): C 176.747 176.747 174.165 2.582
RESID 54 (G): CA 45.703 45.703 45.239 0.464
RESID 54 (G): H 8.423 8.423 7.846 0.577
RESID 55 (K): N 119.673 119.673 119.100 0.573
RESID 55 (K): HA 4.353 4.353 4.425 -0.072
RESID 55 (K): C 173.854 173.854 175.719 -1.865
RESID 55 (K): CA 55.842 55.842 55.306 0.535
RESID 55 (K): CB 33.821 33.821 33.337 0.484
RESID 55 (K): H 7.767 7.767 7.847 -0.080
RESID 56 (L): N 122.426 122.426 114.005 8.421
RESID 56 (L): HA 4.356 4.356 4.980 -0.624
RESID 56 (L): C 172.534 172.534 176.832 -4.298
RESID 56 (L): CA 56.255 56.255 54.304 1.951
RESID 56 (L): CB 41.654 41.654 44.868 -3.214
RESID 56 (L): H 8.768 8.768 8.002 0.766
RESID 57 (K): N 118.264 118.264 119.883 -1.619
RESID 57 (K): HA 4.288 4.288 4.476 -0.188
RESID 57 (K): C 173.648 173.648 177.510 -3.862
RESID 57 (K): CA 56.264 56.264 55.876 0.388
RESID 57 (K): CB 34.062 34.062 32.559 1.504
RESID 57 (K): H 8.012 8.012 8.175 -0.163
RESID 58 (G): N 108.514 108.514 107.554 0.960
RESID 58 (G): C 177.876 177.876 173.255 4.621
RESID 58 (G): CA 46.364 46.364 45.636 0.728
RESID 58 (G): H 8.334 8.334 8.537 -0.203
RESID 59 (E): N 116.119 116.119 119.188 -3.069
RESID 59 (E): HA 5.521 5.521 5.338 0.183
RESID 59 (E): C 173.860 173.860 173.753 0.107
RESID 59 (E): CA 53.025 53.025 55.357 -2.332
RESID 59 (E): CB 34.304 34.304 34.262 0.042
RESID 59 (E): H 7.202 7.202 7.866 -0.664
RESID 60 (A): N 123.607 123.607 126.686 -3.079
RESID 60 (A): HA 5.607 5.607 4.914 0.693
RESID 60 (A): C 173.923 173.923 175.349 -1.426
RESID 60 (A): CA 50.943 50.943 51.722 -0.779
RESID 60 (A): CB 24.059 24.059 22.722 1.337
RESID 60 (A): H 8.930 8.930 9.167 -0.237
RESID 61 (T): N 108.384 108.384 116.389 -8.005
RESID 61 (T): HA 5.743 5.743 4.811 0.932
RESID 61 (T): C 176.172 176.172 173.984 2.188
RESID 61 (T): CA 59.625 59.625 60.578 -0.953
RESID 61 (T): CB 71.224 71.224 69.655 1.569
RESID 61 (T): H 8.452 8.452 8.515 -0.063
RESID 62 (V): N 120.200 120.200 126.112 -5.912
RESID 62 (V): HA 4.244 4.244 4.244 -0.000
RESID 62 (V): C 175.994 175.994 175.230 0.764
RESID 62 (V): CA 61.426 61.426 61.057 0.369
RESID 62 (V): CB 34.685 34.685 34.173 0.512
RESID 62 (V): H 8.071 8.071 7.970 0.101
RESID 63 (S): N 121.689 121.689 122.344 -0.655
RESID 63 (S): HA 5.261 5.261 4.790 0.471
RESID 63 (S): C 177.943 177.943 173.797 4.146
RESID 63 (S): CA 57.662 57.662 56.678 0.984
RESID 63 (S): CB 64.427 64.427 64.132 0.295
RESID 63 (S): H 7.695 7.695 8.275 -0.580
RESID 64 (F): N 122.640 122.640 122.079 0.561
RESID 64 (F): HA 4.854 4.854 4.741 0.113
RESID 64 (F): C 174.605 174.605 176.244 -1.639
RESID 64 (F): CA 58.204 58.204 57.880 0.324
RESID 64 (F): CB 41.976 41.976 42.610 -0.634
RESID 64 (F): H 9.025 9.025 7.940 1.085
RESID 65 (D): N 119.943 119.943 120.691 -0.748
RESID 65 (D): HA 4.435 4.435 4.660 -0.225
RESID 65 (D): C 174.396 174.396 175.761 -1.365
RESID 65 (D): CA 57.442 57.442 55.322 2.120
RESID 65 (D): CB 42.034 42.034 41.820 0.214
RESID 65 (D): H 8.512 8.512 8.550 -0.038
RESID 66 (D): N 116.125 116.125 118.761 -2.636
RESID 66 (D): HA 5.399 5.399 5.090 0.309
RESID 66 (D): C 175.936 175.936 174.893 1.043
RESID 66 (D): CA 50.793 50.793 51.559 -0.766
RESID 66 (D): CB 42.919 42.919 42.596 0.323
RESID 66 (D): H 8.323 8.323 7.813 0.510
RESID 67 (P): HA 4.450 4.450 4.299 0.151
RESID 67 (P): CA 66.924 66.924 66.935 -0.011
RESID 67 (P): CB 29.830 29.830 30.042 -0.212
RESID 68 (P): HA 4.419 4.419 4.274 0.145
RESID 68 (P): C 171.345 171.345 179.220 -7.875
RESID 68 (P): CA 66.235 66.235 66.124 0.112
RESID 68 (P): CB 30.997 30.997 31.051 -0.054
RESID 69 (S): N 114.544 114.544 114.013 0.531
RESID 69 (S): HA 4.036 4.036 4.090 -0.054
RESID 69 (S): C 176.535 176.535 175.951 0.584
RESID 69 (S): CA 61.837 61.837 61.409 0.428
RESID 69 (S): CB 62.773 62.773 62.910 -0.137
RESID 69 (S): H 8.004 8.004 8.274 -0.270
RESID 70 (A): N 122.649 122.649 123.491 -0.842
RESID 70 (A): HA 3.593 3.593 2.458 1.135
RESID 70 (A): C 172.686 172.686 178.846 -6.160
RESID 70 (A): CA 55.036 55.036 54.487 0.549
RESID 70 (A): CB 17.864 17.864 17.946 -0.082
RESID 70 (A): H 7.383 7.383 7.325 0.058
RESID 71 (K): N 116.308 116.308 119.505 -3.197
RESID 71 (K): HA 3.775 3.775 3.507 0.268
RESID 71 (K): C 172.333 172.333 178.460 -6.127
RESID 71 (K): CA 59.002 59.002 58.297 0.705
RESID 71 (K): CB 32.442 32.442 31.872 0.570
RESID 71 (K): H 7.159 7.159 7.388 -0.229
RESID 72 (A): N 119.806 119.806 120.780 -0.974
RESID 72 (A): HA 4.166 4.166 4.078 0.088
RESID 72 (A): C 170.530 170.530 179.660 -9.130
RESID 72 (A): CA 54.715 54.715 54.764 -0.049
RESID 72 (A): CB 17.820 17.820 17.886 -0.066
RESID 72 (A): H 7.924 7.924 8.280 -0.356
RESID 73 (A): N 120.524 120.524 120.989 -0.465
RESID 73 (A): HA 4.279 4.279 4.146 0.133
RESID 73 (A): C 171.039 171.039 179.461 -8.422
RESID 73 (A): CA 55.379 55.379 54.978 0.401
RESID 73 (A): CB 19.131 19.131 18.903 0.228
RESID 73 (A): H 8.104 8.104 7.390 0.714
RESID 74 (I): N 119.875 119.875 118.051 1.824
RESID 74 (I): HA 3.414 3.414 3.673 -0.259
RESID 74 (I): C 172.435 172.435 177.541 -5.106
RESID 74 (I): CA 65.844 65.844 65.071 0.773
RESID 74 (I): CB 38.743 38.743 37.581 1.162
RESID 74 (I): H 7.574 7.574 7.646 -0.072
RESID 75 (D): N 117.867 117.867 118.452 -0.585
RESID 75 (D): HA 4.311 4.311 4.422 -0.111
RESID 75 (D): C 172.054 172.054 176.569 -4.515
RESID 75 (D): CA 57.161 57.161 56.736 0.425
RESID 75 (D): CB 40.531 40.531 41.326 -0.795
RESID 75 (D): H 7.937 7.937 7.841 0.096
RESID 76 (W): N 117.313 117.313 119.920 -2.607
RESID 76 (W): HA 4.356 4.356 4.522 -0.166
RESID 76 (W): C 173.272 173.272 176.422 -3.150
RESID 76 (W): CA 59.462 59.462 58.406 1.056
RESID 76 (W): CB 30.777 30.777 29.907 0.870
RESID 76 (W): H 8.475 8.475 7.573 0.902
RESID 77 (F): N 112.019 112.019 116.813 -4.794
RESID 77 (F): HA 4.648 4.648 3.970 0.678
RESID 77 (F): C 173.747 173.747 176.479 -2.732
RESID 77 (F): CA 59.921 59.921 59.672 0.249
RESID 77 (F): CB 40.730 40.730 38.239 2.491
RESID 77 (F): H 8.488 8.488 7.223 1.265
RESID 78 (D): N 118.408 118.408 120.203 -1.795
RESID 78 (D): HA 4.464 4.464 4.555 -0.091
RESID 78 (D): C 172.542 172.542 176.679 -4.137
RESID 78 (D): CA 58.690 58.690 55.178 3.512
RESID 78 (D): CB 41.886 41.886 39.368 2.518
RESID 78 (D): H 7.978 7.978 8.453 -0.475
RESID 79 (G): N 115.548 115.548 103.510 12.038
RESID 79 (G): C 175.680 175.680 173.403 2.277
RESID 79 (G): CA 46.072 46.072 45.081 0.991
RESID 79 (G): H 8.615 8.615 8.440 0.175
RESID 80 (K): N 120.271 120.271 117.899 2.372
RESID 80 (K): HA 4.462 4.462 4.437 0.025
RESID 80 (K): C 175.853 175.853 174.934 0.919
RESID 80 (K): CA 55.150 55.150 54.601 0.549
RESID 80 (K): CB 32.426 32.426 34.181 -1.755
RESID 80 (K): H 8.013 8.013 7.821 0.192
RESID 81 (E): N 115.765 115.765 117.867 -2.102
RESID 81 (E): HA 4.698 4.698 4.837 -0.139
RESID 81 (E): C 173.263 173.263 175.295 -2.032
RESID 81 (E): CA 55.924 55.924 55.197 0.727
RESID 81 (E): CB 32.042 32.042 31.602 0.440
RESID 81 (E): H 8.201 8.201 8.396 -0.195
RESID 82 (F): N 127.080 127.080 126.187 0.893
RESID 82 (F): HA 4.496 4.496 4.249 0.247
RESID 82 (F): C 175.349 175.349 176.032 -0.683
RESID 82 (F): CA 56.716 56.716 55.737 0.979
RESID 82 (F): CB 41.994 41.994 38.892 3.102
RESID 82 (F): H 9.162 9.162 9.005 0.157
RESID 83 (S): N 125.136 125.136 120.972 4.164
RESID 83 (S): HA 3.803 3.803 4.143 -0.340
RESID 83 (S): C 175.543 175.543 174.047 1.496
RESID 83 (S): CA 58.371 58.371 59.644 -1.273
RESID 83 (S): CB 62.519 62.519 62.406 0.113
RESID 83 (S): H 9.193 9.193 8.962 0.231
RESID 84 (G): N 103.581 103.581 106.710 -3.129
RESID 84 (G): C 177.188 177.188 173.857 3.331
RESID 84 (G): CA 45.052 45.052 44.829 0.223
RESID 84 (G): H 8.446 8.446 8.186 0.260
RESID 85 (N): N 119.051 119.051 121.427 -2.376
RESID 85 (N): HA 5.334 5.334 5.160 0.174
RESID 85 (N): C 178.020 178.020 172.826 5.194
RESID 85 (N): CA 50.471 50.471 51.197 -0.726
RESID 85 (N): CB 41.117 41.117 38.578 2.539
RESID 85 (N): H 7.762 7.762 8.274 -0.512
RESID 86 (P): HA 4.667 4.667 5.279 -0.612
RESID 86 (P): C 173.474 173.474 176.119 -2.645
RESID 86 (P): CA 62.710 62.710 62.302 0.408
RESID 86 (P): CB 31.870 31.870 33.062 -1.192
RESID 87 (I): N 117.270 117.270 115.459 1.811
RESID 87 (I): HA 5.146 5.146 5.298 -0.152
RESID 87 (I): C 174.495 174.495 174.411 0.084
RESID 87 (I): CA 59.491 59.491 58.592 0.900
RESID 87 (I): CB 41.671 41.671 42.709 -1.038
RESID 87 (I): H 8.469 8.469 9.095 -0.626
RESID 88 (K): N 122.271 122.271 120.233 2.038
RESID 88 (K): HA 5.192 5.192 4.733 0.459
RESID 88 (K): C 174.393 174.393 174.800 -0.407
RESID 88 (K): CA 54.138 54.138 55.651 -1.512
RESID 88 (K): CB 35.049 35.049 34.944 0.105
RESID 88 (K): H 8.353 8.353 8.182 0.171
RESID 89 (V): N 125.661 125.661 126.840 -1.179
RESID 89 (V): HA 4.963 4.963 5.012 -0.049
RESID 89 (V): C 177.160 177.160 176.298 0.862
RESID 89 (V): CA 61.361 61.361 60.978 0.383
RESID 89 (V): CB 34.770 34.770 32.417 2.353
RESID 89 (V): H 9.414 9.414 8.535 0.879
RESID 90 (S): N 119.538 119.538 123.286 -3.748
RESID 90 (S): HA 4.710 4.710 4.699 0.011
RESID 90 (S): C 176.533 176.533 174.454 2.079
RESID 90 (S): CA 56.936 56.936 57.194 -0.258
RESID 90 (S): CB 66.470 66.470 65.631 0.839
RESID 90 (S): H 8.945 8.945 8.314 0.631
RESID 91 (F): N 120.115 120.115 122.089 -1.974
RESID 91 (F): HA 4.673 4.673 4.548 0.125
RESID 91 (F): C 173.349 173.349 175.464 -2.115
RESID 91 (F): CA 61.155 61.155 57.227 3.928
RESID 91 (F): CB 39.503 39.503 38.264 1.239
RESID 91 (F): H 8.919 8.919 8.710 0.209
RESID 92 (A): N 124.386 124.386 120.361 4.025
RESID 92 (A): HA 4.356 4.356 4.011 0.345
RESID 92 (A): C 172.984 172.984 176.078 -3.094
RESID 92 (A): CA 52.098 52.098 53.343 -1.245
RESID 92 (A): CB 19.406 19.406 18.762 0.644
RESID 92 (A): H 8.563 8.563 7.511 1.052
RESID 93 (T): N 116.073 116.073 113.619 2.454
RESID 93 (T): HA 4.208 4.208 4.340 -0.132
RESID 93 (T): C 176.032 176.032 173.750 2.282
RESID 93 (T): CA 62.255 62.255 61.516 0.739
RESID 93 (T): CB 69.708 69.708 69.741 -0.033
RESID 93 (T): H 8.312 8.312 8.138 0.174
RESID 94 (R): N 124.359 124.359 121.968 2.391
RESID 94 (R): HA 4.337 4.337 4.108 0.229
RESID 94 (R): C 174.426 174.426 175.563 -1.137
RESID 94 (R): CA 56.055 56.055 56.485 -0.430
RESID 94 (R): CB 30.911 30.911 30.260 0.651
RESID 94 (R): H 8.493 8.493 8.547 -0.054
RESID 95 (R): N 122.515 122.515 123.376 -0.861
RESID 95 (R): HA 4.228 4.228 4.275 -0.047
RESID 95 (R): C 174.306 174.306 175.585 -1.279
RESID 95 (R): CA 56.142 56.142 56.125 0.017
RESID 95 (R): CB 30.966 30.966 28.062 2.904
RESID 95 (R): H 8.343 8.343 8.591 -0.248
RESID 96 (A): N 125.127 125.127 125.126 0.001
RESID 96 (A): HA 4.209 4.209 4.454 -0.245
RESID 96 (A): C 173.226 173.226 176.364 -3.138
RESID 96 (A): CA 52.770 52.770 51.544 1.226
RESID 96 (A): CB 19.193 19.193 20.143 -0.950
RESID 96 (A): H 8.402 8.402 8.046 0.356
RESID 97 (D): N 118.483 118.483 118.715 -0.232
RESID 97 (D): HA 4.498 4.498 4.419 0.079
RESID 97 (D): C 174.302 174.302 175.154 -0.852
RESID 97 (D): CA 54.091 54.091 54.449 -0.358
RESID 97 (D): CB 40.907 40.907 40.540 0.367
RESID 97 (D): H 8.206 8.206 8.181 0.025
RESID 98 (F): N 120.321 120.321 121.504 -1.183
RESID 98 (F): HA 4.490 4.490 4.074 0.416
RESID 98 (F): C 174.878 174.878 173.860 1.018
RESID 98 (F): CA 58.160 58.160 58.161 -0.001
RESID 98 (F): CB 39.303 39.303 38.426 0.877
RESID 98 (F): H 7.990 7.990 8.388 -0.398
RESID 99 (N): N 120.016 120.016 122.248 -2.232
RESID 99 (N): HA 4.609 4.609 4.660 -0.051
RESID 99 (N): C 175.348 175.348 176.333 -0.985
RESID 99 (N): CA 53.313 53.313 53.728 -0.415
RESID 99 (N): CB 38.727 38.727 38.568 0.159
RESID 99 (N): H 8.336 8.336 8.306 0.030
RESID 100 (R): N 121.374 121.374 120.380 0.994
RESID 100 (R): HA 4.273 4.273 4.086 0.187
RESID 100 (R): C 173.627 173.627 177.002 -3.375
RESID 100 (R): CA 56.492 56.492 57.113 -0.621
RESID 100 (R): CB 30.519 30.519 30.292 0.227
RESID 100 (R): H 8.181 8.181 8.234 -0.053
RESID 101 (G): N 109.586 109.586 104.872 4.714
RESID 101 (G): C 175.739 175.739 173.997 1.742
RESID 101 (G): CA 45.380 45.380 44.291 1.089
RESID 101 (G): H 8.413 8.413 7.734 0.679
RESID 102 (G): N 108.692 108.692 108.955 -0.263
RESID 102 (G): C 176.286 176.286 174.117 2.169
RESID 102 (G): CA 45.338 45.338 45.173 0.165
RESID 102 (G): H 8.281 8.281 8.286 -0.005
RESID 103 (G): N 108.844 108.844 108.137 0.707
RESID 103 (G): C 175.798 175.798 172.896 2.902
RESID 103 (G): CA 45.346 45.346 44.773 0.573
RESID 103 (G): H 8.364 8.364 7.877 0.487
RESID 104 (N): N 118.527 118.527 123.095 -4.568
RESID 104 (N): HA 4.718 4.718 4.658 0.060
RESID 104 (N): C 174.547 174.547 175.959 -1.412
RESID 104 (N): CA 53.209 53.209 53.248 -0.039
RESID 104 (N): CB 38.879 38.879 38.772 0.107
RESID 104 (N): H 8.438 8.438 8.498 -0.060
RESID 105 (G): N 109.166 109.166 110.006 -0.840
RESID 105 (G): C 176.074 176.074 173.990 2.084
RESID 105 (G): CA 45.602 45.602 44.771 0.831
RESID 105 (G): H 8.477 8.477 8.560 -0.083
RESID 106 (R): N 120.341 120.341 118.764 1.577
RESID 106 (R): HA 4.351 4.351 4.535 -0.184
RESID 106 (R): C 173.491 173.491 175.402 -1.911
RESID 106 (R): CA 56.227 56.227 55.471 0.756
RESID 106 (R): CB 30.629 30.629 30.307 0.322
RESID 106 (R): H 8.244 8.244 8.217 0.027
RESID 107 (G): N 109.856 109.856 113.144 -3.288
RESID 107 (G): C 175.834 175.834 174.244 1.590
RESID 107 (G): CA 45.441 45.441 45.686 -0.245
RESID 107 (G): H 8.522 8.522 8.780 -0.258
N HA C CA CB H
RESID 3 (D): 0.890 0.077 -2.306 -1.597 0.085 -0.294
RESID 4 (N): 1.972 -0.161 -0.564 0.444 -0.065 0.369
RESID 5 (S): -1.028 -0.215 1.936 0.227 -0.337 0.066
RESID 6 (D): 1.035 0.002 0.132 -0.743 -0.631 -0.155
RESID 7 (N): 3.879 0.215 1.466 -0.625 0.369 -0.304
RESID 8 (N): 3.021 0.442 -0.436 -1.001 0.021 -0.347
RESID 9 (T): 4.048 0.967 3.386 -1.378 1.345 0.948
RESID 10 (I): 4.058 0.485 2.999 0.331 -2.092 0.332
RESID 11 (F): 3.356 0.541 2.840 -0.315 -0.078 1.484
RESID 12 (V): 0.621 0.393 2.040 -1.792 2.275 -0.134
RESID 13 (Q): -5.140 -0.133 -0.603 0.438 3.754 0.488
RESID 14 (G): -3.537 ----- 2.031 0.107 ----- -0.910
RESID 15 (L): -2.474 -0.789 -2.162 0.210 0.555 1.193
RESID 16 (G): -0.464 ----- 4.069 -0.281 ----- 0.221
RESID 17 (E): -5.193 0.336 -1.308 0.322 1.169 -0.399
RESID 18 (N): 2.798 0.371 2.577 -0.097 -0.617 0.629
RESID 19 (V): -4.381 0.063 2.392 -0.902 1.700 -0.963
RESID 20 (T): -8.501 0.152 0.517 -1.790 1.097 -0.528
RESID 21 (I): -1.878 -0.325 -4.683 2.286 0.913 0.410
RESID 22 (E): -1.903 -0.065 -7.362 1.078 0.119 0.065
RESID 23 (S): 0.795 0.043 -4.474 -0.026 -0.015 0.063
RESID 24 (V): 2.995 -0.471 -4.623 0.792 -0.461 -0.182
RESID 25 (A): 1.868 -0.065 -7.562 0.896 -0.620 0.179
RESID 26 (D): -3.060 -0.165 -5.432 0.403 -0.052 0.345
RESID 27 (Y): 0.247 -0.336 -3.800 1.312 1.097 -0.306
RESID 28 (F): -6.070 0.333 -2.436 4.106 1.642 0.281
RESID 29 (K): 0.669 0.173 -3.306 1.734 -0.531 0.851
RESID 30 (Q): -1.444 -0.166 -3.630 -0.017 0.762 -0.490
RESID 31 (I): -2.431 0.118 -0.473 -3.738 1.310 -0.696
RESID 32 (G): 2.282 ----- 8.049 0.030 ----- -0.219
RESID 33 (I): -3.117 -0.355 -2.046 0.948 -0.715 0.184
RESID 34 (I): 6.742 0.066 -0.566 1.404 -1.112 0.394
RESID 35 (K): 2.208 0.041 -0.805 0.913 2.307 0.112
RESID 36 (T): -2.865 0.190 2.246 -1.851 1.215 0.506
RESID 37 (N): 2.248 -0.328 -1.478 1.813 -0.896 -0.129
RESID 38 (K): 2.057 -0.037 -4.321 -0.118 0.776 0.181
RESID 39 (K): -0.402 -0.090 -5.028 0.881 0.419 0.346
RESID 40 (T): -1.562 -0.017 -1.991 -0.908 -0.288 -0.563
RESID 41 (G): 0.241 ----- 2.999 0.454 ----- -0.153
RESID 42 (Q): 1.318 -0.166 3.994 1.508 0.571 0.032
RESID 43 (P): ----- 0.392 -3.561 -0.622 0.567 -----
RESID 44 (M): 3.369 -0.199 1.961 0.744 -4.780 0.523
RESID 45 (I): 4.322 0.369 2.145 -0.791 -0.520 -0.667
RESID 46 (N): 0.204 -0.187 3.418 -0.488 0.129 -0.692
RESID 47 (L): 2.817 0.078 -1.849 -0.924 -2.223 0.293
RESID 48 (Y): 0.178 -0.208 -1.568 1.810 0.263 -0.965
RESID 49 (T): 2.540 0.178 3.173 1.347 -0.169 0.494
RESID 50 (D): 0.315 -0.087 -3.181 0.327 0.823 0.554
RESID 51 (R): 0.846 -0.276 -3.957 1.307 0.585 0.255
RESID 52 (E): -2.284 0.161 -5.667 0.038 1.290 0.401
RESID 53 (T): -4.033 0.012 -1.427 0.103 1.545 0.469
RESID 54 (G): 2.184 ----- 2.582 0.464 ----- 0.577
RESID 55 (K): 0.573 -0.072 -1.865 0.535 0.484 -0.080
RESID 56 (L): 8.421 -0.624 -4.298 1.951 -3.214 0.766
RESID 57 (K): -1.619 -0.188 -3.862 0.388 1.504 -0.163
RESID 58 (G): 0.960 ----- 4.621 0.728 ----- -0.203
RESID 59 (E): -3.069 0.183 0.107 -2.332 0.042 -0.664
RESID 60 (A): -3.079 0.693 -1.426 -0.779 1.337 -0.237
RESID 61 (T): -8.005 0.932 2.188 -0.953 1.569 -0.063
RESID 62 (V): -5.912 -0.000 0.764 0.369 0.512 0.101
RESID 63 (S): -0.655 0.471 4.146 0.984 0.295 -0.580
RESID 64 (F): 0.561 0.113 -1.639 0.324 -0.634 1.085
RESID 65 (D): -0.748 -0.225 -1.365 2.120 0.214 -0.038
RESID 66 (D): -2.636 0.309 1.043 -0.766 0.323 0.510
RESID 67 (P): ----- 0.151 ----- -0.011 -0.212 -----
RESID 68 (P): ----- 0.145 -7.875 0.112 -0.054 -----
RESID 69 (S): 0.531 -0.054 0.584 0.428 -0.137 -0.270
RESID 70 (A): -0.842 1.135 -6.160 0.549 -0.082 0.058
RESID 71 (K): -3.197 0.268 -6.127 0.705 0.570 -0.229
RESID 72 (A): -0.974 0.088 -9.130 -0.049 -0.066 -0.356
RESID 73 (A): -0.465 0.133 -8.422 0.401 0.228 0.714
RESID 74 (I): 1.824 -0.259 -5.106 0.773 1.162 -0.072
RESID 75 (D): -0.585 -0.111 -4.515 0.425 -0.795 0.096
RESID 76 (W): -2.607 -0.166 -3.150 1.056 0.870 0.902
RESID 77 (F): -4.794 0.678 -2.732 0.249 2.491 1.265
RESID 78 (D): -1.795 -0.091 -4.137 3.512 2.518 -0.475
RESID 79 (G): 12.038 ----- 2.277 0.991 ----- 0.175
RESID 80 (K): 2.372 0.025 0.919 0.549 -1.755 0.192
RESID 81 (E): -2.102 -0.139 -2.032 0.727 0.440 -0.195
RESID 82 (F): 0.893 0.247 -0.683 0.979 3.102 0.157
RESID 83 (S): 4.164 -0.340 1.496 -1.273 0.113 0.231
RESID 84 (G): -3.129 ----- 3.331 0.223 ----- 0.260
RESID 85 (N): -2.376 0.174 5.194 -0.726 2.539 -0.512
RESID 86 (P): ----- -0.612 -2.645 0.408 -1.192 -----
RESID 87 (I): 1.811 -0.152 0.084 0.900 -1.038 -0.626
RESID 88 (K): 2.038 0.459 -0.407 -1.512 0.105 0.171
RESID 89 (V): -1.179 -0.049 0.862 0.383 2.353 0.879
RESID 90 (S): -3.748 0.011 2.079 -0.258 0.839 0.631
RESID 91 (F): -1.974 0.125 -2.115 3.928 1.239 0.209
RESID 92 (A): 4.025 0.345 -3.094 -1.245 0.644 1.052
RESID 93 (T): 2.454 -0.132 2.282 0.739 -0.033 0.174
RESID 94 (R): 2.391 0.229 -1.137 -0.430 0.651 -0.054
RESID 95 (R): -0.861 -0.047 -1.279 0.017 2.904 -0.248
RESID 96 (A): 0.001 -0.245 -3.138 1.226 -0.950 0.356
RESID 97 (D): -0.232 0.079 -0.852 -0.358 0.367 0.025
RESID 98 (F): -1.183 0.416 1.018 -0.001 0.877 -0.398
RESID 99 (N): -2.232 -0.051 -0.985 -0.415 0.159 0.030
RESID 100 (R): 0.994 0.187 -3.375 -0.621 0.227 -0.053
RESID 101 (G): 4.714 ----- 1.742 1.089 ----- 0.679
RESID 102 (G): -0.263 ----- 2.169 0.165 ----- -0.005
RESID 103 (G): 0.707 ----- 2.902 0.573 ----- 0.487
RESID 104 (N): -4.568 0.060 -1.412 -0.039 0.107 -0.060
RESID 105 (G): -0.840 ----- 2.084 0.831 ----- -0.083
RESID 106 (R): 1.577 -0.184 -1.911 0.756 0.322 0.027
RESID 107 (G): -3.288 ----- 1.590 -0.245 ----- -0.258
DATA CS_STAT_INFO N RMS: 3.195 ppm Count: 102 Average Difference: 0.100 +/- 3.210 ppm
DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 114 Average Difference: -0.081 +/- 0.328 ppm
DATA CS_STAT_INFO C RMS: 3.378 ppm Count: 105 Average Difference: 0.849 +/- 3.286 ppm
DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 106 Average Difference: -0.247 +/- 1.159 ppm
DATA CS_STAT_INFO CB RMS: 1.316 ppm Count: 93 Average Difference: -0.375 +/- 1.268 ppm
DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 102 Average Difference: -0.093 +/- 0.492 ppm