For BMRB entry 18868:
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For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 116.894 1.733
RESID 3 (S): H 8.384 8.384 8.579 -0.195
RESID 4 (P): C 180.814 180.814 178.841 1.973
RESID 4 (P): CA 66.500 66.500 65.997 0.503
RESID 5 (L): N 119.501 119.501 117.794 1.707
RESID 5 (L): C 179.272 179.272 178.422 0.850
RESID 5 (L): CA 58.600 58.600 58.291 0.309
RESID 5 (L): H 9.386 9.386 8.051 1.335
RESID 6 (D): N 119.191 119.191 118.894 0.297
RESID 6 (D): C 182.313 182.313 178.916 3.397
RESID 6 (D): CA 58.000 58.000 57.951 0.049
RESID 6 (D): H 7.912 7.912 8.045 -0.133
RESID 7 (Q): N 117.979 117.979 118.828 -0.849
RESID 7 (Q): C 179.998 179.998 178.437 1.561
RESID 7 (Q): CA 58.900 58.900 58.483 0.417
RESID 7 (Q): H 8.065 8.065 8.314 -0.249
RESID 8 (A): N 124.008 124.008 123.527 0.481
RESID 8 (A): CA 55.500 55.500 55.274 0.226
RESID 8 (A): H 8.159 8.159 8.029 0.130
RESID 9 (I): C 179.258 179.258 178.437 0.821
RESID 9 (I): CA 64.900 64.900 63.119 1.781
RESID 10 (G): N 105.447 105.447 108.367 -2.920
RESID 10 (G): C 177.984 177.984 176.144 1.840
RESID 10 (G): CA 47.300 47.300 47.149 0.151
RESID 10 (G): H 8.062 8.062 8.350 -0.288
RESID 11 (L): N 124.755 124.755 123.025 1.730
RESID 11 (L): C 178.346 178.346 178.541 -0.195
RESID 11 (L): CA 58.000 58.000 57.704 0.296
RESID 11 (L): H 8.067 8.067 8.082 -0.015
RESID 12 (L): N 121.609 121.609 119.066 2.543
RESID 12 (L): C 182.560 182.560 179.754 2.806
RESID 12 (L): CA 59.000 59.000 57.990 1.010
RESID 12 (L): H 7.997 7.997 7.987 0.010
RESID 13 (V): N 119.951 119.951 119.353 0.598
RESID 13 (V): C 178.016 178.016 178.146 -0.130
RESID 13 (V): CA 67.100 67.100 65.461 1.639
RESID 13 (V): H 8.087 8.087 8.348 -0.261
RESID 14 (A): N 122.867 122.867 123.266 -0.399
RESID 14 (A): C 175.380 175.380 180.067 -4.687
RESID 14 (A): CA 55.600 55.600 55.416 0.184
RESID 14 (A): H 8.363 8.363 8.049 0.314
RESID 15 (I): N 118.496 118.496 119.068 -0.572
RESID 15 (I): C 178.058 178.058 177.636 0.422
RESID 15 (I): CA 64.800 64.800 65.302 -0.502
RESID 15 (I): H 8.787 8.787 7.982 0.805
RESID 16 (F): N 119.259 119.259 120.236 -0.977
RESID 16 (F): H 7.171 7.171 7.574 -0.403
RESID 17 (H): C 178.660 178.660 178.051 0.609
RESID 17 (H): CA 54.800 54.800 59.015 -4.215
RESID 17 (H): CB 30.000 30.000 29.612 0.388
RESID 18 (K): N 122.924 122.924 120.434 2.490
RESID 18 (K): C 180.221 180.221 178.335 1.886
RESID 18 (K): CA 58.800 58.800 59.376 -0.576
RESID 18 (K): CB 40.200 40.200 32.420 7.780
RESID 18 (K): H 8.880 8.880 7.999 0.881
RESID 19 (Y): N 120.227 120.227 115.632 4.595
RESID 19 (Y): C 178.435 178.435 177.778 0.657
RESID 19 (Y): CA 55.300 55.300 59.870 -4.569
RESID 19 (Y): H 8.879 8.879 7.728 1.151
RESID 20 (S): N 119.760 119.760 116.792 2.968
RESID 20 (S): C 178.376 178.376 176.527 1.849
RESID 20 (S): CA 56.900 56.900 60.606 -3.706
RESID 20 (S): CB 61.700 61.700 62.399 -0.699
RESID 20 (S): H 7.557 7.557 8.052 -0.495
RESID 21 (G): N 111.202 111.202 108.021 3.181
RESID 21 (G): C 174.862 174.862 175.088 -0.226
RESID 21 (G): CA 45.600 45.600 44.824 0.776
RESID 21 (G): H 7.696 7.696 7.528 0.168
RESID 22 (R): N 122.200 122.200 119.427 2.773
RESID 22 (R): C 178.336 178.336 176.866 1.470
RESID 22 (R): CA 59.500 59.500 57.728 1.772
RESID 22 (R): CB 30.500 30.500 30.844 -0.344
RESID 22 (R): H 7.311 7.311 7.664 -0.353
RESID 23 (E): N 115.984 115.984 115.874 0.110
RESID 23 (E): C 177.129 177.129 176.049 1.080
RESID 23 (E): CA 54.300 54.300 55.303 -1.003
RESID 23 (E): CB 33.200 33.200 32.243 0.957
RESID 23 (E): H 9.488 9.488 8.291 1.197
RESID 24 (G): N 114.031 114.031 110.967 3.064
RESID 24 (G): C 174.499 174.499 173.984 0.515
RESID 24 (G): CA 45.900 45.900 45.334 0.566
RESID 24 (G): H 9.048 9.048 8.464 0.584
RESID 25 (D): N 125.634 125.634 121.186 4.448
RESID 25 (D): C 177.998 177.998 177.638 0.360
RESID 25 (D): CA 55.000 55.000 53.912 1.088
RESID 25 (D): H 8.249 8.249 8.429 -0.180
RESID 26 (K): N 121.469 121.469 125.680 -4.211
RESID 26 (K): CA 57.600 57.600 58.068 -0.468
RESID 26 (K): CB 37.800 37.800 32.511 5.289
RESID 26 (K): H 9.043 9.043 8.533 0.510
RESID 27 (H): N 112.780 112.780 113.195 -0.415
RESID 27 (H): C 175.067 175.067 174.285 0.782
RESID 27 (H): CA 55.300 55.300 54.805 0.495
RESID 27 (H): CB 30.300 30.300 30.974 -0.673
RESID 27 (H): H 8.241 8.241 7.940 0.301
RESID 28 (T): N 106.447 106.447 110.332 -3.885
RESID 28 (T): C 174.469 174.469 173.274 1.195
RESID 28 (T): CA 60.000 60.000 60.096 -0.096
RESID 28 (T): H 7.248 7.248 7.407 -0.159
RESID 29 (L): N 125.037 125.037 124.395 0.642
RESID 29 (L): C 180.751 180.751 177.138 3.613
RESID 29 (L): CA 55.200 55.200 53.544 1.655
RESID 29 (L): CB 41.800 41.800 42.867 -1.067
RESID 29 (L): H 9.421 9.421 8.869 0.552
RESID 30 (S): N 131.373 131.373 120.787 10.586
RESID 30 (S): C 177.946 177.946 176.004 1.942
RESID 30 (S): CA 57.900 57.900 58.209 -0.309
RESID 30 (S): H 9.312 9.312 9.471 -0.159
RESID 31 (K): N 117.689 117.689 121.394 -3.705
RESID 31 (K): CA 57.800 57.800 59.550 -1.750
RESID 31 (K): H 9.659 9.659 8.904 0.755
RESID 32 (K): C 180.677 180.677 178.851 1.826
RESID 32 (K): CA 59.800 59.800 59.533 0.267
RESID 33 (E): N 120.336 120.336 120.010 0.326
RESID 33 (E): C 179.654 179.654 179.208 0.446
RESID 33 (E): CA 59.300 59.300 59.214 0.086
RESID 33 (E): H 7.608 7.608 7.930 -0.322
RESID 34 (L): N 117.303 117.303 120.625 -3.322
RESID 34 (L): C 179.420 179.420 177.928 1.492
RESID 34 (L): CA 58.200 58.200 57.688 0.512
RESID 34 (L): H 7.659 7.659 8.455 -0.796
RESID 35 (K): N 116.520 116.520 119.531 -3.011
RESID 35 (K): CA 60.700 60.700 60.046 0.654
RESID 35 (K): CB 32.000 32.000 32.126 -0.126
RESID 35 (K): H 7.731 7.731 7.896 -0.165
RESID 36 (E): N 118.365 118.365 120.355 -1.990
RESID 36 (E): C 177.868 177.868 178.582 -0.714
RESID 36 (E): CA 59.700 59.700 59.190 0.510
RESID 36 (E): CB 29.300 29.300 29.570 -0.271
RESID 36 (E): H 7.871 7.871 7.770 0.101
RESID 37 (L): N 121.068 121.068 120.448 0.620
RESID 37 (L): C 176.731 176.731 178.692 -1.961
RESID 37 (L): CA 59.500 59.500 57.659 1.841
RESID 37 (L): CB 42.700 42.700 41.819 0.881
RESID 37 (L): H 7.513 7.513 7.858 -0.345
RESID 38 (I): N 117.867 117.867 118.419 -0.552
RESID 38 (I): C 178.658 178.658 178.653 0.005
RESID 38 (I): CA 65.300 65.300 65.274 0.026
RESID 38 (I): H 8.206 8.206 7.974 0.232
RESID 39 (Q): N 114.147 114.147 117.850 -3.703
RESID 39 (Q): C 180.003 180.003 177.778 2.225
RESID 39 (Q): CA 59.500 59.500 58.691 0.808
RESID 39 (Q): H 8.238 8.238 8.240 -0.002
RESID 40 (K): N 115.051 115.051 116.998 -1.947
RESID 40 (K): C 180.483 180.483 178.013 2.470
RESID 40 (K): CA 57.500 57.500 57.599 -0.099
RESID 40 (K): H 8.298 8.298 7.702 0.596
RESID 41 (E): N 112.448 112.448 116.368 -3.920
RESID 41 (E): C 178.252 178.252 176.439 1.813
RESID 41 (E): CA 55.700 55.700 55.800 -0.100
RESID 41 (E): H 8.328 8.328 8.141 0.187
RESID 42 (L): N 118.693 118.693 122.606 -3.913
RESID 42 (L): C 179.377 179.377 178.068 1.309
RESID 42 (L): CA 53.300 53.300 54.240 -0.940
RESID 42 (L): H 7.361 7.361 7.766 -0.405
RESID 43 (T): N 125.535 125.535 122.619 2.916
RESID 43 (T): C 180.403 180.403 175.357 5.046
RESID 43 (T): CA 67.300 67.300 66.222 1.078
RESID 43 (T): H 9.926 9.926 8.761 1.165
RESID 44 (I): N 116.467 116.467 119.167 -2.700
RESID 44 (I): C 178.107 178.107 177.291 0.816
RESID 44 (I): CA 62.400 62.400 59.752 2.648
RESID 44 (I): CB 38.300 38.300 37.813 0.487
RESID 44 (I): H 8.214 8.214 7.845 0.369
RESID 45 (G): N 108.241 108.241 110.127 -1.886
RESID 45 (G): C 176.355 176.355 176.164 0.191
RESID 45 (G): CA 47.400 47.400 47.765 -0.365
RESID 45 (G): H 7.750 7.750 8.341 -0.591
RESID 46 (S): N 113.635 113.635 114.475 -0.840
RESID 46 (S): C 176.007 176.007 175.457 0.550
RESID 46 (S): CA 60.100 60.100 60.367 -0.267
RESID 46 (S): H 7.847 7.847 8.333 -0.486
RESID 47 (K): N 119.437 119.437 119.566 -0.129
RESID 47 (K): C 178.100 178.100 176.759 1.341
RESID 47 (K): CA 56.000 56.000 56.038 -0.038
RESID 47 (K): CB 33.400 33.400 33.337 0.063
RESID 47 (K): H 7.709 7.709 7.578 0.131
RESID 48 (L): N 120.169 120.169 121.678 -1.509
RESID 48 (L): C 178.009 178.009 176.912 1.097
RESID 48 (L): CA 55.000 55.000 54.914 0.086
RESID 48 (L): H 7.139 7.139 7.430 -0.291
RESID 49 (Q): N 121.739 121.739 121.292 0.447
RESID 49 (Q): C 179.051 179.051 176.632 2.419
RESID 49 (Q): CA 55.800 55.800 56.028 -0.228
RESID 49 (Q): H 7.917 7.917 8.352 -0.435
RESID 50 (D): N 119.121 119.121 123.275 -4.154
RESID 50 (D): C 178.335 178.335 178.107 0.228
RESID 50 (D): CA 59.300 59.300 57.703 1.597
RESID 50 (D): H 7.597 7.597 8.879 -1.282
RESID 51 (A): N 116.624 116.624 121.841 -5.217
RESID 51 (A): C 181.587 181.587 179.843 1.744
RESID 51 (A): CA 57.700 57.700 55.026 2.674
RESID 51 (A): H 7.560 7.560 8.357 -0.797
RESID 52 (E): N 118.931 118.931 118.745 0.186
RESID 52 (E): C 180.495 180.495 179.049 1.446
RESID 52 (E): CA 58.900 58.900 58.595 0.305
RESID 52 (E): H 8.511 8.511 7.512 0.999
RESID 53 (I): N 120.400 120.400 120.711 -0.311
RESID 53 (I): CA 59.000 59.000 65.303 -6.303
RESID 53 (I): H 7.905 7.905 8.108 -0.203
RESID 54 (A): C 181.477 181.477 179.283 2.194
RESID 54 (A): CA 55.600 55.600 55.319 0.281
RESID 55 (R): N 118.315 118.315 119.125 -0.810
RESID 55 (R): C 179.468 179.468 178.158 1.310
RESID 55 (R): CA 59.100 59.100 59.174 -0.074
RESID 55 (R): H 7.448 7.448 7.839 -0.391
RESID 56 (L): N 120.310 120.310 121.713 -1.403
RESID 56 (L): C 179.984 179.984 178.528 1.456
RESID 56 (L): CA 58.000 58.000 58.084 -0.084
RESID 56 (L): H 7.672 7.672 8.281 -0.609
RESID 57 (M): N 115.780 115.780 116.968 -1.188
RESID 57 (M): C 179.083 179.083 178.517 0.566
RESID 57 (M): H 8.354 8.354 8.402 -0.048
RESID 58 (E): N 117.826 117.826 120.605 -2.779
RESID 58 (E): C 179.161 179.161 178.917 0.244
RESID 58 (E): CA 59.300 59.300 59.438 -0.138
RESID 58 (E): CB 31.100 31.100 29.285 1.815
RESID 58 (E): H 7.620 7.620 8.082 -0.462
RESID 59 (D): N 117.801 117.801 119.310 -1.509
RESID 59 (D): CA 57.200 57.200 56.816 0.384
RESID 59 (D): H 8.693 8.693 8.093 0.600
RESID 60 (L): N 117.370 117.370 117.714 -0.344
RESID 60 (L): C 179.216 179.216 177.432 1.784
RESID 60 (L): CA 56.200 56.200 57.029 -0.829
RESID 60 (L): H 8.159 8.159 7.708 0.451
RESID 61 (D): N 117.835 117.835 116.707 1.128
RESID 61 (D): C 178.473 178.473 176.431 2.042
RESID 61 (D): CA 52.800 52.800 54.086 -1.286
RESID 61 (D): CB 39.100 39.100 40.918 -1.818
RESID 61 (D): H 7.559 7.559 7.599 -0.040
RESID 62 (R): N 125.783 125.783 126.612 -0.829
RESID 62 (R): C 178.519 178.519 177.401 1.118
RESID 62 (R): CA 58.500 58.500 57.298 1.202
RESID 62 (R): CB 30.200 30.200 30.139 0.061
RESID 62 (R): H 7.839 7.839 8.292 -0.453
RESID 63 (N): N 112.348 112.348 116.544 -4.196
RESID 63 (N): C 175.597 175.597 175.094 0.503
RESID 63 (N): CA 51.900 51.900 53.028 -1.128
RESID 63 (N): CB 36.700 36.700 38.294 -1.594
RESID 63 (N): H 7.899 7.899 8.087 -0.188
RESID 64 (K): N 114.407 114.407 118.171 -3.764
RESID 64 (K): C 176.731 176.731 175.598 1.133
RESID 64 (K): CA 59.500 59.500 57.262 2.238
RESID 64 (K): H 7.485 7.485 8.070 -0.585
RESID 65 (D): N 117.880 117.880 119.421 -1.541
RESID 65 (D): C 177.981 177.981 176.656 1.325
RESID 65 (D): CA 52.900 52.900 53.925 -1.025
RESID 65 (D): H 8.184 8.184 8.433 -0.249
RESID 66 (Q): N 114.037 114.037 113.294 0.743
RESID 66 (Q): C 175.374 175.374 174.087 1.287
RESID 66 (Q): CA 57.900 57.900 58.040 -0.140
RESID 66 (Q): CB 26.200 26.200 26.486 -0.286
RESID 66 (Q): H 9.917 9.917 8.181 1.736
RESID 67 (E): N 117.611 117.611 116.994 0.617
RESID 67 (E): C 176.826 176.826 175.968 0.858
RESID 67 (E): CA 54.000 54.000 54.289 -0.289
RESID 67 (E): CB 33.100 33.100 32.627 0.473
RESID 67 (E): H 7.800 7.800 7.744 0.056
RESID 68 (V): N 126.064 126.064 125.951 0.113
RESID 68 (V): C 177.398 177.398 175.340 2.058
RESID 68 (V): CA 61.100 61.100 61.618 -0.518
RESID 68 (V): CB 33.300 33.300 31.928 1.372
RESID 68 (V): H 9.656 9.656 8.636 1.020
RESID 69 (N): N 127.002 127.002 126.649 0.353
RESID 69 (N): C 175.438 175.438 176.153 -0.715
RESID 69 (N): CA 51.200 51.200 52.670 -1.470
RESID 69 (N): H 9.036 9.036 8.139 0.897
RESID 70 (F): N 119.437 119.437 119.652 -0.215
RESID 70 (F): C 177.652 177.652 177.360 0.292
RESID 70 (F): CA 63.300 63.300 61.981 1.319
RESID 70 (F): H 9.055 9.055 8.950 0.105
RESID 71 (Q): N 117.576 117.576 117.574 0.002
RESID 71 (Q): C 180.488 180.488 178.470 2.018
RESID 71 (Q): CA 60.100 60.100 59.335 0.765
RESID 71 (Q): CB 27.900 27.900 28.110 -0.210
RESID 71 (Q): H 8.273 8.273 8.440 -0.167
RESID 72 (E): N 119.971 119.971 120.208 -0.237
RESID 72 (E): C 179.001 179.001 178.614 0.387
RESID 72 (E): CA 58.700 58.700 58.791 -0.091
RESID 72 (E): H 8.631 8.631 7.832 0.799
RESID 73 (Y): N 120.475 120.475 121.462 -0.987
RESID 73 (Y): C 180.040 180.040 177.246 2.794
RESID 73 (Y): H 7.721 7.721 7.585 0.136
RESID 74 (V): N 119.604 119.604 118.640 0.964
RESID 74 (V): C 177.821 177.821 177.876 -0.055
RESID 74 (V): CA 60.200 60.200 66.981 -6.781
RESID 74 (V): CB 33.800 33.800 31.236 2.564
RESID 74 (V): H 8.147 8.147 7.675 0.472
RESID 75 (T): N 124.638 124.638 117.320 7.318
RESID 75 (T): C 179.971 179.971 176.434 3.537
RESID 75 (T): CA 60.600 60.600 66.279 -5.679
RESID 75 (T): H 7.714 7.714 7.438 0.276
RESID 76 (F): N 116.963 116.963 122.949 -5.986
RESID 76 (F): C 177.695 177.695 176.717 0.978
RESID 76 (F): CA 60.000 60.000 60.793 -0.793
RESID 76 (F): H 7.864 7.864 7.604 0.260
RESID 77 (L): N 117.568 117.568 118.555 -0.987
RESID 77 (L): C 180.668 180.668 178.763 1.905
RESID 77 (L): CA 57.800 57.800 57.284 0.516
RESID 77 (L): H 7.913 7.913 8.005 -0.092
RESID 78 (G): N 104.257 104.257 106.280 -2.023
RESID 78 (G): C 176.062 176.062 175.307 0.755
RESID 78 (G): CA 47.600 47.600 46.983 0.617
RESID 78 (G): H 8.057 8.057 8.357 -0.300
RESID 79 (A): N 124.122 124.122 124.975 -0.853
RESID 79 (A): C 182.313 182.313 179.199 3.114
RESID 79 (A): CA 55.100 55.100 54.863 0.237
RESID 79 (A): H 7.804 7.804 7.803 0.001
RESID 80 (L): N 117.976 117.976 118.961 -0.985
RESID 80 (L): C 178.389 178.389 179.014 -0.625
RESID 80 (L): CA 57.400 57.400 57.623 -0.223
RESID 80 (L): H 8.045 8.045 7.914 0.131
RESID 81 (A): N 121.199 121.199 122.213 -1.014
RESID 81 (A): C 181.617 181.617 179.697 1.920
RESID 81 (A): CA 55.300 55.300 55.193 0.107
RESID 81 (A): H 8.152 8.152 8.016 0.136
RESID 82 (L): N 117.392 117.392 119.275 -1.883
RESID 82 (L): C 180.828 180.828 179.075 1.753
RESID 82 (L): CA 58.800 58.800 57.838 0.962
RESID 82 (L): H 7.238 7.238 7.957 -0.719
RESID 83 (I): N 124.342 124.342 120.129 4.213
RESID 83 (I): C 177.495 177.495 178.237 -0.742
RESID 83 (I): CA 60.500 60.500 65.910 -5.410
RESID 83 (I): H 8.726 8.726 7.786 0.940
RESID 84 (Y): N 120.026 120.026 118.269 1.757
RESID 84 (Y): C 177.236 177.236 178.089 -0.853
RESID 84 (Y): CA 56.900 56.900 62.342 -5.442
RESID 84 (Y): H 8.241 8.241 8.010 0.231
RESID 85 (N): N 117.125 117.125 117.340 -0.215
RESID 85 (N): C 175.508 175.508 177.629 -2.121
RESID 85 (N): CA 56.600 56.600 56.301 0.299
RESID 85 (N): H 7.681 7.681 8.283 -0.602
RESID 86 (E): N 119.756 119.756 120.173 -0.417
RESID 86 (E): C 177.821 177.821 178.786 -0.965
RESID 86 (E): H 8.790 8.790 8.330 0.460
RESID 87 (A): N 112.780 112.780 122.192 -9.412
RESID 87 (A): H 8.241 8.241 7.606 0.635
RESID 88 (L): N 118.627 118.627 117.267 1.360
RESID 88 (L): CA 57.900 57.900 57.028 0.872
RESID 88 (L): H 8.384 8.384 7.721 0.663
RESID 89 (K): N 118.552 118.552 117.483 1.069
RESID 89 (K): C 177.332 177.332 177.167 0.165
RESID 89 (K): CA 56.900 56.900 56.784 0.116
RESID 89 (K): H 7.854 7.854 7.629 0.225
N HA C CA CB H
RESID 4 (P): ----- ----- 1.973 0.503 ----- -----
RESID 5 (L): 1.707 ----- 0.850 0.309 ----- 1.335
RESID 6 (D): 0.297 ----- 3.397 0.049 ----- -0.133
RESID 7 (Q): -0.849 ----- 1.561 0.417 ----- -0.249
RESID 8 (A): 0.481 ----- ----- 0.226 ----- 0.130
RESID 9 (I): ----- ----- 0.821 1.781 ----- -----
RESID 10 (G): -2.920 ----- 1.840 0.151 ----- -0.288
RESID 11 (L): 1.730 ----- -0.195 0.296 ----- -0.015
RESID 12 (L): 2.543 ----- 2.806 1.010 ----- 0.010
RESID 13 (V): 0.598 ----- -0.130 1.639 ----- -0.261
RESID 14 (A): -0.399 ----- -4.687 0.184 ----- 0.314
RESID 15 (I): -0.572 ----- 0.422 -0.502 ----- 0.805
RESID 16 (F): -0.977 ----- ----- ----- ----- -0.403
RESID 17 (H): ----- ----- 0.609 -4.215 0.388 -----
RESID 18 (K): 2.490 ----- 1.886 -0.576 7.780 0.881
RESID 19 (Y): 4.595 ----- 0.657 -4.569 ----- 1.151
RESID 20 (S): 2.968 ----- 1.849 -3.706 -0.699 -0.495
RESID 21 (G): 3.181 ----- -0.226 0.776 ----- 0.168
RESID 22 (R): 2.773 ----- 1.470 1.772 -0.344 -0.353
RESID 23 (E): 0.110 ----- 1.080 -1.003 0.957 1.197
RESID 24 (G): 3.064 ----- 0.515 0.566 ----- 0.584
RESID 25 (D): 4.448 ----- 0.360 1.088 ----- -0.180
RESID 26 (K): -4.211 ----- ----- -0.468 5.289 0.510
RESID 27 (H): -0.415 ----- 0.782 0.495 -0.673 0.301
RESID 28 (T): -3.885 ----- 1.195 -0.096 ----- -0.159
RESID 29 (L): 0.642 ----- 3.613 1.655 -1.067 0.552
RESID 30 (S): 10.586 ----- 1.942 -0.309 ----- -0.159
RESID 31 (K): -3.705 ----- ----- -1.750 ----- 0.755
RESID 32 (K): ----- ----- 1.826 0.267 ----- -----
RESID 33 (E): 0.326 ----- 0.446 0.086 ----- -0.322
RESID 34 (L): -3.322 ----- 1.492 0.512 ----- -0.796
RESID 35 (K): -3.011 ----- ----- 0.654 -0.126 -0.165
RESID 36 (E): -1.990 ----- -0.714 0.510 -0.271 0.101
RESID 37 (L): 0.620 ----- -1.961 1.841 0.881 -0.345
RESID 38 (I): -0.552 ----- 0.005 0.026 ----- 0.232
RESID 39 (Q): -3.703 ----- 2.225 0.808 ----- -0.002
RESID 40 (K): -1.947 ----- 2.470 -0.099 ----- 0.596
RESID 41 (E): -3.920 ----- 1.813 -0.100 ----- 0.187
RESID 42 (L): -3.913 ----- 1.309 -0.940 ----- -0.405
RESID 43 (T): 2.916 ----- 5.046 1.078 ----- 1.165
RESID 44 (I): -2.700 ----- 0.816 2.648 0.487 0.369
RESID 45 (G): -1.886 ----- 0.191 -0.365 ----- -0.591
RESID 46 (S): -0.840 ----- 0.550 -0.267 ----- -0.486
RESID 47 (K): -0.129 ----- 1.341 -0.038 0.063 0.131
RESID 48 (L): -1.509 ----- 1.097 0.086 ----- -0.291
RESID 49 (Q): 0.447 ----- 2.419 -0.228 ----- -0.435
RESID 50 (D): -4.154 ----- 0.228 1.597 ----- -1.282
RESID 51 (A): -5.217 ----- 1.744 2.674 ----- -0.797
RESID 52 (E): 0.186 ----- 1.446 0.305 ----- 0.999
RESID 53 (I): -0.311 ----- ----- -6.303 ----- -0.203
RESID 54 (A): ----- ----- 2.194 0.281 ----- -----
RESID 55 (R): -0.810 ----- 1.310 -0.074 ----- -0.391
RESID 56 (L): -1.403 ----- 1.456 -0.084 ----- -0.609
RESID 57 (M): -1.188 ----- 0.566 ----- ----- -0.048
RESID 58 (E): -2.779 ----- 0.244 -0.138 1.815 -0.462
RESID 59 (D): -1.509 ----- ----- 0.384 ----- 0.600
RESID 60 (L): -0.344 ----- 1.784 -0.829 ----- 0.451
RESID 61 (D): 1.128 ----- 2.042 -1.286 -1.818 -0.040
RESID 62 (R): -0.829 ----- 1.118 1.202 0.061 -0.453
RESID 63 (N): -4.196 ----- 0.503 -1.128 -1.594 -0.188
RESID 64 (K): -3.764 ----- 1.133 2.238 ----- -0.585
RESID 65 (D): -1.541 ----- 1.325 -1.025 ----- -0.249
RESID 66 (Q): 0.743 ----- 1.287 -0.140 -0.286 1.736
RESID 67 (E): 0.617 ----- 0.858 -0.289 0.473 0.056
RESID 68 (V): 0.113 ----- 2.058 -0.518 1.372 1.020
RESID 69 (N): 0.353 ----- -0.715 -1.470 ----- 0.897
RESID 70 (F): -0.215 ----- 0.292 1.319 ----- 0.105
RESID 71 (Q): 0.002 ----- 2.018 0.765 -0.210 -0.167
RESID 72 (E): -0.237 ----- 0.387 -0.091 ----- 0.799
RESID 73 (Y): -0.987 ----- 2.794 ----- ----- 0.136
RESID 74 (V): 0.964 ----- -0.055 -6.781 2.564 0.472
RESID 75 (T): 7.318 ----- 3.537 -5.679 ----- 0.276
RESID 76 (F): -5.986 ----- 0.978 -0.793 ----- 0.260
RESID 77 (L): -0.987 ----- 1.905 0.516 ----- -0.092
RESID 78 (G): -2.023 ----- 0.755 0.617 ----- -0.300
RESID 79 (A): -0.853 ----- 3.114 0.237 ----- 0.001
RESID 80 (L): -0.985 ----- -0.625 -0.223 ----- 0.131
RESID 81 (A): -1.014 ----- 1.920 0.107 ----- 0.136
RESID 82 (L): -1.883 ----- 1.753 0.962 ----- -0.719
RESID 83 (I): 4.213 ----- -0.742 -5.410 ----- 0.940
RESID 84 (Y): 1.757 ----- -0.853 -5.442 ----- 0.231
RESID 85 (N): -0.215 ----- -2.121 0.299 ----- -0.602
RESID 86 (E): -0.417 ----- -0.965 ----- ----- 0.460
RESID 87 (A): -9.412 ----- ----- ----- ----- 0.635
RESID 88 (L): 1.360 ----- ----- 0.872 ----- 0.663
RESID 89 (K): 1.069 ----- 0.165 0.116 ----- 0.225
DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 92 Average Difference: 0.384 +/- 2.978 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.714 ppm Count: 79 Average Difference: -1.006 +/- 1.397 ppm
DATA CS_STAT_INFO CA RMS: 1.915 ppm Count: 88 Average Difference: 0.315 +/- 1.900 ppm
DATA CS_STAT_INFO CB RMS: 2.244 ppm Count: 22 Average Difference: -0.684 +/- 2.188 ppm
DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 92 Average Difference: -0.136 +/- 0.559 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 116.927 1.700
RESID 3 (S): H 8.384 8.384 8.589 -0.205
RESID 4 (P): C 180.814 180.814 178.833 1.981
RESID 4 (P): CA 66.500 66.500 66.013 0.487
RESID 5 (L): N 119.501 119.501 117.790 1.711
RESID 5 (L): C 179.272 179.272 178.422 0.850
RESID 5 (L): CA 58.600 58.600 58.292 0.308
RESID 5 (L): H 9.386 9.386 8.051 1.335
RESID 6 (D): N 119.191 119.191 118.890 0.301
RESID 6 (D): C 182.313 182.313 178.917 3.396
RESID 6 (D): CA 58.000 58.000 57.948 0.052
RESID 6 (D): H 7.912 7.912 8.044 -0.132
RESID 7 (Q): N 117.979 117.979 118.830 -0.851
RESID 7 (Q): C 179.998 179.998 178.437 1.561
RESID 7 (Q): CA 58.900 58.900 58.486 0.414
RESID 7 (Q): H 8.065 8.065 8.318 -0.253
RESID 8 (A): N 124.008 124.008 123.513 0.495
RESID 8 (A): CA 55.500 55.500 55.270 0.230
RESID 8 (A): H 8.159 8.159 8.030 0.129
RESID 9 (I): C 179.258 179.258 178.436 0.822
RESID 9 (I): CA 64.900 64.900 63.123 1.777
RESID 10 (G): N 105.447 105.447 108.362 -2.915
RESID 10 (G): C 177.984 177.984 176.144 1.840
RESID 10 (G): CA 47.300 47.300 47.148 0.152
RESID 10 (G): H 8.062 8.062 8.350 -0.288
RESID 11 (L): N 124.755 124.755 123.029 1.726
RESID 11 (L): C 178.346 178.346 178.542 -0.196
RESID 11 (L): CA 58.000 58.000 57.709 0.291
RESID 11 (L): H 8.067 8.067 8.082 -0.015
RESID 12 (L): N 121.609 121.609 119.017 2.592
RESID 12 (L): C 182.560 182.560 179.756 2.804
RESID 12 (L): CA 59.000 59.000 57.986 1.014
RESID 12 (L): H 7.997 7.997 7.988 0.009
RESID 13 (V): N 119.951 119.951 119.385 0.566
RESID 13 (V): C 178.016 178.016 178.169 -0.153
RESID 13 (V): CA 67.100 67.100 65.493 1.607
RESID 13 (V): H 8.087 8.087 8.363 -0.276
RESID 14 (A): N 122.867 122.867 123.288 -0.421
RESID 14 (A): C 175.380 175.380 180.074 -4.694
RESID 14 (A): CA 55.600 55.600 55.426 0.174
RESID 14 (A): H 8.363 8.363 8.063 0.300
RESID 15 (I): N 118.496 118.496 119.107 -0.611
RESID 15 (I): C 178.058 178.058 177.612 0.446
RESID 15 (I): CA 64.800 64.800 65.323 -0.523
RESID 15 (I): H 8.787 8.787 7.990 0.797
RESID 16 (F): N 119.259 119.259 120.239 -0.980
RESID 16 (F): H 7.171 7.171 7.602 -0.431
RESID 17 (H): C 178.660 178.660 178.049 0.611
RESID 17 (H): CA 54.800 54.800 59.015 -4.215
RESID 17 (H): CB 30.000 30.000 29.612 0.388
RESID 18 (K): N 122.924 122.924 120.437 2.487
RESID 18 (K): C 180.221 180.221 178.331 1.890
RESID 18 (K): CA 58.800 58.800 59.379 -0.579
RESID 18 (K): CB 40.200 40.200 32.422 7.778
RESID 18 (K): H 8.880 8.880 7.999 0.881
RESID 19 (Y): N 120.227 120.227 115.615 4.612
RESID 19 (Y): C 178.435 178.435 177.805 0.630
RESID 19 (Y): CA 55.300 55.300 59.842 -4.542
RESID 19 (Y): H 8.879 8.879 7.725 1.154
RESID 20 (S): N 119.760 119.760 116.774 2.986
RESID 20 (S): C 178.376 178.376 176.478 1.898
RESID 20 (S): CA 56.900 56.900 60.632 -3.732
RESID 20 (S): CB 61.700 61.700 62.429 -0.729
RESID 20 (S): H 7.557 7.557 8.047 -0.490
RESID 21 (G): N 111.202 111.202 107.960 3.242
RESID 21 (G): C 174.862 174.862 175.087 -0.225
RESID 21 (G): CA 45.600 45.600 44.814 0.786
RESID 21 (G): H 7.696 7.696 7.526 0.170
RESID 22 (R): N 122.200 122.200 119.402 2.798
RESID 22 (R): C 178.336 178.336 176.861 1.475
RESID 22 (R): CA 59.500 59.500 57.726 1.774
RESID 22 (R): CB 30.500 30.500 30.848 -0.348
RESID 22 (R): H 7.311 7.311 7.658 -0.347
RESID 23 (E): N 115.984 115.984 115.839 0.145
RESID 23 (E): C 177.129 177.129 175.855 1.274
RESID 23 (E): CA 54.300 54.300 55.243 -0.943
RESID 23 (E): CB 33.200 33.200 32.207 0.993
RESID 23 (E): H 9.488 9.488 8.545 0.943
RESID 24 (G): N 114.031 114.031 110.716 3.315
RESID 24 (G): C 174.499 174.499 173.998 0.501
RESID 24 (G): CA 45.900 45.900 45.347 0.553
RESID 24 (G): H 9.048 9.048 8.426 0.622
RESID 25 (D): N 125.634 125.634 121.112 4.522
RESID 25 (D): C 177.998 177.998 177.677 0.321
RESID 25 (D): CA 55.000 55.000 53.850 1.150
RESID 25 (D): H 8.249 8.249 8.440 -0.191
RESID 26 (K): N 121.469 121.469 125.373 -3.904
RESID 26 (K): CA 57.600 57.600 58.088 -0.488
RESID 26 (K): CB 37.800 37.800 32.509 5.291
RESID 26 (K): H 9.043 9.043 8.540 0.503
RESID 27 (H): N 112.780 112.780 113.329 -0.549
RESID 27 (H): C 175.067 175.067 174.146 0.921
RESID 27 (H): CA 55.300 55.300 54.776 0.524
RESID 27 (H): CB 30.300 30.300 30.973 -0.673
RESID 27 (H): H 8.241 8.241 7.953 0.288
RESID 28 (T): N 106.447 106.447 110.598 -4.151
RESID 28 (T): C 174.469 174.469 173.370 1.099
RESID 28 (T): CA 60.000 60.000 60.083 -0.083
RESID 28 (T): H 7.248 7.248 7.417 -0.169
RESID 29 (L): N 125.037 125.037 124.689 0.348
RESID 29 (L): C 180.751 180.751 177.292 3.459
RESID 29 (L): CA 55.200 55.200 53.498 1.702
RESID 29 (L): CB 41.800 41.800 42.770 -0.970
RESID 29 (L): H 9.421 9.421 8.828 0.593
RESID 30 (S): N 131.373 131.373 121.255 10.118
RESID 30 (S): C 177.946 177.946 175.782 2.164
RESID 30 (S): CA 57.900 57.900 58.177 -0.277
RESID 30 (S): H 9.312 9.312 9.507 -0.195
RESID 31 (K): N 117.689 117.689 121.323 -3.634
RESID 31 (K): CA 57.800 57.800 59.503 -1.703
RESID 31 (K): H 9.659 9.659 8.894 0.765
RESID 32 (K): C 180.677 180.677 178.850 1.827
RESID 32 (K): CA 59.800 59.800 59.527 0.273
RESID 33 (E): N 120.336 120.336 120.010 0.326
RESID 33 (E): C 179.654 179.654 179.215 0.439
RESID 33 (E): CA 59.300 59.300 59.227 0.073
RESID 33 (E): H 7.608 7.608 7.933 -0.325
RESID 34 (L): N 117.303 117.303 120.624 -3.321
RESID 34 (L): C 179.420 179.420 177.923 1.497
RESID 34 (L): CA 58.200 58.200 57.685 0.515
RESID 34 (L): H 7.659 7.659 8.456 -0.797
RESID 35 (K): N 116.520 116.520 119.527 -3.007
RESID 35 (K): CA 60.700 60.700 60.048 0.652
RESID 35 (K): CB 32.000 32.000 32.129 -0.129
RESID 35 (K): H 7.731 7.731 7.894 -0.163
RESID 36 (E): N 118.365 118.365 120.359 -1.994
RESID 36 (E): C 177.868 177.868 178.569 -0.701
RESID 36 (E): CA 59.700 59.700 59.205 0.495
RESID 36 (E): CB 29.300 29.300 29.610 -0.310
RESID 36 (E): H 7.871 7.871 7.777 0.094
RESID 37 (L): N 121.068 121.068 120.380 0.688
RESID 37 (L): C 176.731 176.731 178.519 -1.788
RESID 37 (L): CA 59.500 59.500 57.581 1.919
RESID 37 (L): CB 42.700 42.700 41.685 1.014
RESID 37 (L): H 7.513 7.513 7.774 -0.261
RESID 38 (I): N 117.867 117.867 118.408 -0.541
RESID 38 (I): C 178.658 178.658 178.658 0.000
RESID 38 (I): CA 65.300 65.300 65.292 0.008
RESID 38 (I): H 8.206 8.206 7.968 0.238
RESID 39 (Q): N 114.147 114.147 117.850 -3.703
RESID 39 (Q): C 180.003 180.003 177.786 2.217
RESID 39 (Q): CA 59.500 59.500 58.699 0.801
RESID 39 (Q): H 8.238 8.238 8.240 -0.002
RESID 40 (K): N 115.051 115.051 117.009 -1.958
RESID 40 (K): C 180.483 180.483 178.029 2.454
RESID 40 (K): CA 57.500 57.500 57.625 -0.125
RESID 40 (K): H 8.298 8.298 7.713 0.585
RESID 41 (E): N 112.448 112.448 116.421 -3.973
RESID 41 (E): C 178.252 178.252 176.464 1.788
RESID 41 (E): CA 55.700 55.700 55.814 -0.114
RESID 41 (E): H 8.328 8.328 8.144 0.184
RESID 42 (L): N 118.693 118.693 122.600 -3.907
RESID 42 (L): C 179.377 179.377 178.066 1.311
RESID 42 (L): CA 53.300 53.300 54.230 -0.930
RESID 42 (L): H 7.361 7.361 7.757 -0.396
RESID 43 (T): N 125.535 125.535 123.056 2.479
RESID 43 (T): C 180.403 180.403 175.745 4.658
RESID 43 (T): CA 67.300 67.300 66.450 0.850
RESID 43 (T): H 9.926 9.926 8.827 1.099
RESID 44 (I): N 116.467 116.467 119.457 -2.990
RESID 44 (I): C 178.107 178.107 177.069 1.038
RESID 44 (I): CA 62.400 62.400 59.569 2.831
RESID 44 (I): CB 38.300 38.300 37.769 0.531
RESID 44 (I): H 8.214 8.214 7.955 0.259
RESID 45 (G): N 108.241 108.241 110.108 -1.867
RESID 45 (G): C 176.355 176.355 176.172 0.183
RESID 45 (G): CA 47.400 47.400 47.757 -0.357
RESID 45 (G): H 7.750 7.750 8.340 -0.590
RESID 46 (S): N 113.635 113.635 114.444 -0.809
RESID 46 (S): C 176.007 176.007 175.453 0.554
RESID 46 (S): CA 60.100 60.100 60.396 -0.296
RESID 46 (S): H 7.847 7.847 8.337 -0.490
RESID 47 (K): N 119.437 119.437 119.577 -0.140
RESID 47 (K): C 178.100 178.100 176.761 1.339
RESID 47 (K): CA 56.000 56.000 56.042 -0.042
RESID 47 (K): CB 33.400 33.400 33.344 0.056
RESID 47 (K): H 7.709 7.709 7.578 0.131
RESID 48 (L): N 120.169 120.169 121.681 -1.512
RESID 48 (L): C 178.009 178.009 176.913 1.096
RESID 48 (L): CA 55.000 55.000 54.919 0.081
RESID 48 (L): H 7.139 7.139 7.433 -0.294
RESID 49 (Q): N 121.739 121.739 121.297 0.442
RESID 49 (Q): C 179.051 179.051 176.634 2.417
RESID 49 (Q): CA 55.800 55.800 56.028 -0.228
RESID 49 (Q): H 7.917 7.917 8.355 -0.438
RESID 50 (D): N 119.121 119.121 123.275 -4.154
RESID 50 (D): C 178.335 178.335 178.108 0.227
RESID 50 (D): CA 59.300 59.300 57.706 1.594
RESID 50 (D): H 7.597 7.597 8.881 -1.284
RESID 51 (A): N 116.624 116.624 121.837 -5.213
RESID 51 (A): C 181.587 181.587 179.843 1.744
RESID 51 (A): CA 57.700 57.700 55.025 2.675
RESID 51 (A): H 7.560 7.560 8.359 -0.799
RESID 52 (E): N 118.931 118.931 118.747 0.184
RESID 52 (E): C 180.495 180.495 179.051 1.444
RESID 52 (E): CA 58.900 58.900 58.597 0.303
RESID 52 (E): H 8.511 8.511 7.513 0.998
RESID 53 (I): N 120.400 120.400 120.714 -0.314
RESID 53 (I): CA 59.000 59.000 65.305 -6.305
RESID 53 (I): H 7.905 7.905 8.111 -0.206
RESID 54 (A): C 181.477 181.477 179.281 2.196
RESID 54 (A): CA 55.600 55.600 55.318 0.282
RESID 55 (R): N 118.315 118.315 119.127 -0.812
RESID 55 (R): C 179.468 179.468 178.156 1.312
RESID 55 (R): CA 59.100 59.100 59.176 -0.076
RESID 55 (R): H 7.448 7.448 7.839 -0.391
RESID 56 (L): N 120.310 120.310 121.698 -1.388
RESID 56 (L): C 179.984 179.984 178.523 1.461
RESID 56 (L): CA 58.000 58.000 58.073 -0.073
RESID 56 (L): H 7.672 7.672 8.275 -0.603
RESID 57 (M): N 115.780 115.780 116.606 -0.826
RESID 57 (M): C 179.083 179.083 178.571 0.512
RESID 57 (M): H 8.354 8.354 8.332 0.022
RESID 58 (E): N 117.826 117.826 120.627 -2.801
RESID 58 (E): C 179.161 179.161 178.891 0.270
RESID 58 (E): CA 59.300 59.300 59.455 -0.155
RESID 58 (E): CB 31.100 31.100 29.263 1.837
RESID 58 (E): H 7.620 7.620 8.087 -0.467
RESID 59 (D): N 117.801 117.801 119.476 -1.675
RESID 59 (D): CA 57.200 57.200 56.948 0.252
RESID 59 (D): H 8.693 8.693 8.117 0.576
RESID 60 (L): N 117.370 117.370 118.368 -0.998
RESID 60 (L): C 179.216 179.216 177.562 1.654
RESID 60 (L): CA 56.200 56.200 57.053 -0.853
RESID 60 (L): H 8.159 8.159 7.741 0.418
RESID 61 (D): N 117.835 117.835 117.475 0.360
RESID 61 (D): C 178.473 178.473 176.666 1.807
RESID 61 (D): CA 52.800 52.800 53.522 -0.722
RESID 61 (D): CB 39.100 39.100 40.648 -1.548
RESID 61 (D): H 7.559 7.559 7.520 0.039
RESID 62 (R): N 125.783 125.783 126.800 -1.017
RESID 62 (R): C 178.519 178.519 177.711 0.808
RESID 62 (R): CA 58.500 58.500 57.660 0.840
RESID 62 (R): CB 30.200 30.200 30.181 0.019
RESID 62 (R): H 7.839 7.839 8.883 -1.044
RESID 63 (N): N 112.348 112.348 116.706 -4.358
RESID 63 (N): C 175.597 175.597 174.907 0.690
RESID 63 (N): CA 51.900 51.900 53.194 -1.294
RESID 63 (N): CB 36.700 36.700 38.703 -2.003
RESID 63 (N): H 7.899 7.899 7.862 0.037
RESID 64 (K): N 114.407 114.407 117.955 -3.548
RESID 64 (K): C 176.731 176.731 175.344 1.387
RESID 64 (K): CA 59.500 59.500 57.275 2.225
RESID 64 (K): H 7.485 7.485 8.471 -0.986
RESID 65 (D): N 117.880 117.880 120.162 -2.282
RESID 65 (D): C 177.981 177.981 176.267 1.714
RESID 65 (D): CA 52.900 52.900 54.084 -1.184
RESID 65 (D): H 8.184 8.184 8.764 -0.580
RESID 66 (Q): N 114.037 114.037 113.283 0.754
RESID 66 (Q): C 175.374 175.374 174.079 1.295
RESID 66 (Q): CA 57.900 57.900 57.928 -0.028
RESID 66 (Q): CB 26.200 26.200 26.367 -0.167
RESID 66 (Q): H 9.917 9.917 8.164 1.753
RESID 67 (E): N 117.611 117.611 117.166 0.445
RESID 67 (E): C 176.826 176.826 175.857 0.969
RESID 67 (E): CA 54.000 54.000 54.364 -0.364
RESID 67 (E): CB 33.100 33.100 32.618 0.482
RESID 67 (E): H 7.800 7.800 7.684 0.116
RESID 68 (V): N 126.064 126.064 126.500 -0.436
RESID 68 (V): C 177.398 177.398 175.923 1.475
RESID 68 (V): CA 61.100 61.100 61.547 -0.447
RESID 68 (V): CB 33.300 33.300 31.993 1.307
RESID 68 (V): H 9.656 9.656 8.718 0.938
RESID 69 (N): N 127.002 127.002 126.645 0.357
RESID 69 (N): C 175.438 175.438 176.108 -0.670
RESID 69 (N): CA 51.200 51.200 52.515 -1.315
RESID 69 (N): H 9.036 9.036 8.346 0.690
RESID 70 (F): N 119.437 119.437 119.416 0.021
RESID 70 (F): C 177.652 177.652 177.138 0.514
RESID 70 (F): CA 63.300 63.300 61.777 1.523
RESID 70 (F): H 9.055 9.055 9.036 0.019
RESID 71 (Q): N 117.576 117.576 117.196 0.380
RESID 71 (Q): C 180.488 180.488 178.399 2.089
RESID 71 (Q): CA 60.100 60.100 58.916 1.184
RESID 71 (Q): CB 27.900 27.900 28.317 -0.417
RESID 71 (Q): H 8.273 8.273 8.259 0.014
RESID 72 (E): N 119.971 119.971 120.347 -0.376
RESID 72 (E): C 179.001 179.001 178.723 0.278
RESID 72 (E): CA 58.700 58.700 58.722 -0.022
RESID 72 (E): H 8.631 8.631 7.774 0.857
RESID 73 (Y): N 120.475 120.475 121.449 -0.974
RESID 73 (Y): C 180.040 180.040 177.265 2.775
RESID 73 (Y): H 7.721 7.721 7.907 -0.186
RESID 74 (V): N 119.604 119.604 118.425 1.179
RESID 74 (V): C 177.821 177.821 177.829 -0.008
RESID 74 (V): CA 60.200 60.200 66.937 -6.737
RESID 74 (V): CB 33.800 33.800 31.231 2.569
RESID 74 (V): H 8.147 8.147 7.544 0.603
RESID 75 (T): N 124.638 124.638 117.359 7.279
RESID 75 (T): C 179.971 179.971 176.496 3.475
RESID 75 (T): CA 60.600 60.600 66.177 -5.577
RESID 75 (T): H 7.714 7.714 7.416 0.298
RESID 76 (F): N 116.963 116.963 123.023 -6.060
RESID 76 (F): C 177.695 177.695 176.708 0.987
RESID 76 (F): CA 60.000 60.000 60.772 -0.772
RESID 76 (F): H 7.864 7.864 7.635 0.229
RESID 77 (L): N 117.568 117.568 118.508 -0.940
RESID 77 (L): C 180.668 180.668 178.763 1.905
RESID 77 (L): CA 57.800 57.800 57.277 0.523
RESID 77 (L): H 7.913 7.913 8.001 -0.088
RESID 78 (G): N 104.257 104.257 106.207 -1.950
RESID 78 (G): C 176.062 176.062 175.288 0.774
RESID 78 (G): CA 47.600 47.600 46.984 0.616
RESID 78 (G): H 8.057 8.057 8.361 -0.304
RESID 79 (A): N 124.122 124.122 124.956 -0.834
RESID 79 (A): C 182.313 182.313 179.209 3.104
RESID 79 (A): CA 55.100 55.100 54.855 0.244
RESID 79 (A): H 7.804 7.804 7.745 0.059
RESID 80 (L): N 117.976 117.976 118.968 -0.992
RESID 80 (L): C 178.389 178.389 179.015 -0.626
RESID 80 (L): CA 57.400 57.400 57.627 -0.227
RESID 80 (L): H 8.045 8.045 7.916 0.129
RESID 81 (A): N 121.199 121.199 122.208 -1.009
RESID 81 (A): C 181.617 181.617 179.697 1.920
RESID 81 (A): CA 55.300 55.300 55.191 0.109
RESID 81 (A): H 8.152 8.152 8.015 0.137
RESID 82 (L): N 117.392 117.392 119.282 -1.890
RESID 82 (L): C 180.828 180.828 179.065 1.763
RESID 82 (L): CA 58.800 58.800 57.844 0.956
RESID 82 (L): H 7.238 7.238 7.958 -0.720
RESID 83 (I): N 124.342 124.342 120.219 4.123
RESID 83 (I): C 177.495 177.495 178.478 -0.983
RESID 83 (I): CA 60.500 60.500 65.768 -5.268
RESID 83 (I): H 8.726 8.726 7.804 0.922
RESID 84 (Y): N 120.026 120.026 118.183 1.843
RESID 84 (Y): C 177.236 177.236 178.075 -0.839
RESID 84 (Y): CA 56.900 56.900 62.338 -5.438
RESID 84 (Y): H 8.241 8.241 8.002 0.239
RESID 85 (N): N 117.125 117.125 117.420 -0.295
RESID 85 (N): C 175.508 175.508 177.631 -2.123
RESID 85 (N): CA 56.600 56.600 56.317 0.283
RESID 85 (N): H 7.681 7.681 8.285 -0.604
RESID 86 (E): N 119.756 119.756 120.098 -0.342
RESID 86 (E): C 177.821 177.821 178.797 -0.976
RESID 86 (E): H 8.790 8.790 8.378 0.412
RESID 87 (A): N 112.780 112.780 122.202 -9.422
RESID 87 (A): H 8.241 8.241 7.484 0.757
RESID 88 (L): N 118.627 118.627 117.403 1.224
RESID 88 (L): CA 57.900 57.900 56.843 1.057
RESID 88 (L): H 8.384 8.384 7.591 0.793
RESID 89 (K): N 118.552 118.552 117.445 1.107
RESID 89 (K): C 177.332 177.332 177.156 0.176
RESID 89 (K): CA 56.900 56.900 56.997 -0.097
RESID 89 (K): H 7.854 7.854 7.521 0.333
N HA C CA CB H
RESID 4 (P): ----- ----- 1.981 0.487 ----- -----
RESID 5 (L): 1.711 ----- 0.850 0.308 ----- 1.335
RESID 6 (D): 0.301 ----- 3.396 0.052 ----- -0.132
RESID 7 (Q): -0.851 ----- 1.561 0.414 ----- -0.253
RESID 8 (A): 0.495 ----- ----- 0.230 ----- 0.129
RESID 9 (I): ----- ----- 0.822 1.777 ----- -----
RESID 10 (G): -2.915 ----- 1.840 0.152 ----- -0.288
RESID 11 (L): 1.726 ----- -0.196 0.291 ----- -0.015
RESID 12 (L): 2.592 ----- 2.804 1.014 ----- 0.009
RESID 13 (V): 0.566 ----- -0.153 1.607 ----- -0.276
RESID 14 (A): -0.421 ----- -4.694 0.174 ----- 0.300
RESID 15 (I): -0.611 ----- 0.446 -0.523 ----- 0.797
RESID 16 (F): -0.980 ----- ----- ----- ----- -0.431
RESID 17 (H): ----- ----- 0.611 -4.215 0.388 -----
RESID 18 (K): 2.487 ----- 1.890 -0.579 7.778 0.881
RESID 19 (Y): 4.612 ----- 0.630 -4.542 ----- 1.154
RESID 20 (S): 2.986 ----- 1.898 -3.732 -0.729 -0.490
RESID 21 (G): 3.242 ----- -0.225 0.786 ----- 0.170
RESID 22 (R): 2.798 ----- 1.475 1.774 -0.348 -0.347
RESID 23 (E): 0.145 ----- 1.274 -0.943 0.993 0.943
RESID 24 (G): 3.315 ----- 0.501 0.553 ----- 0.622
RESID 25 (D): 4.522 ----- 0.321 1.150 ----- -0.191
RESID 26 (K): -3.904 ----- ----- -0.488 5.291 0.503
RESID 27 (H): -0.549 ----- 0.921 0.524 -0.673 0.288
RESID 28 (T): -4.151 ----- 1.099 -0.083 ----- -0.169
RESID 29 (L): 0.348 ----- 3.459 1.702 -0.970 0.593
RESID 30 (S): 10.118 ----- 2.164 -0.277 ----- -0.195
RESID 31 (K): -3.634 ----- ----- -1.703 ----- 0.765
RESID 32 (K): ----- ----- 1.827 0.273 ----- -----
RESID 33 (E): 0.326 ----- 0.439 0.073 ----- -0.325
RESID 34 (L): -3.321 ----- 1.497 0.515 ----- -0.797
RESID 35 (K): -3.007 ----- ----- 0.652 -0.129 -0.163
RESID 36 (E): -1.994 ----- -0.701 0.495 -0.310 0.094
RESID 37 (L): 0.688 ----- -1.788 1.919 1.014 -0.261
RESID 38 (I): -0.541 ----- 0.000 0.008 ----- 0.238
RESID 39 (Q): -3.703 ----- 2.217 0.801 ----- -0.002
RESID 40 (K): -1.958 ----- 2.454 -0.125 ----- 0.585
RESID 41 (E): -3.973 ----- 1.788 -0.114 ----- 0.184
RESID 42 (L): -3.907 ----- 1.311 -0.930 ----- -0.396
RESID 43 (T): 2.479 ----- 4.658 0.850 ----- 1.099
RESID 44 (I): -2.990 ----- 1.038 2.831 0.531 0.259
RESID 45 (G): -1.867 ----- 0.183 -0.357 ----- -0.590
RESID 46 (S): -0.809 ----- 0.554 -0.296 ----- -0.490
RESID 47 (K): -0.140 ----- 1.339 -0.042 0.056 0.131
RESID 48 (L): -1.512 ----- 1.096 0.081 ----- -0.294
RESID 49 (Q): 0.442 ----- 2.417 -0.228 ----- -0.438
RESID 50 (D): -4.154 ----- 0.227 1.594 ----- -1.284
RESID 51 (A): -5.213 ----- 1.744 2.675 ----- -0.799
RESID 52 (E): 0.184 ----- 1.444 0.303 ----- 0.998
RESID 53 (I): -0.314 ----- ----- -6.305 ----- -0.206
RESID 54 (A): ----- ----- 2.196 0.282 ----- -----
RESID 55 (R): -0.812 ----- 1.312 -0.076 ----- -0.391
RESID 56 (L): -1.388 ----- 1.461 -0.073 ----- -0.603
RESID 57 (M): -0.826 ----- 0.512 ----- ----- 0.022
RESID 58 (E): -2.801 ----- 0.270 -0.155 1.837 -0.467
RESID 59 (D): -1.675 ----- ----- 0.252 ----- 0.576
RESID 60 (L): -0.998 ----- 1.654 -0.853 ----- 0.418
RESID 61 (D): 0.360 ----- 1.807 -0.722 -1.548 0.039
RESID 62 (R): -1.017 ----- 0.808 0.840 0.019 -1.044
RESID 63 (N): -4.358 ----- 0.690 -1.294 -2.003 0.037
RESID 64 (K): -3.548 ----- 1.387 2.225 ----- -0.986
RESID 65 (D): -2.282 ----- 1.714 -1.184 ----- -0.580
RESID 66 (Q): 0.754 ----- 1.295 -0.028 -0.167 1.753
RESID 67 (E): 0.445 ----- 0.969 -0.364 0.482 0.116
RESID 68 (V): -0.436 ----- 1.475 -0.447 1.307 0.938
RESID 69 (N): 0.357 ----- -0.670 -1.315 ----- 0.690
RESID 70 (F): 0.021 ----- 0.514 1.523 ----- 0.019
RESID 71 (Q): 0.380 ----- 2.089 1.184 -0.417 0.014
RESID 72 (E): -0.376 ----- 0.278 -0.022 ----- 0.857
RESID 73 (Y): -0.974 ----- 2.775 ----- ----- -0.186
RESID 74 (V): 1.179 ----- -0.008 -6.737 2.569 0.603
RESID 75 (T): 7.279 ----- 3.475 -5.577 ----- 0.298
RESID 76 (F): -6.060 ----- 0.987 -0.772 ----- 0.229
RESID 77 (L): -0.940 ----- 1.905 0.523 ----- -0.088
RESID 78 (G): -1.950 ----- 0.774 0.616 ----- -0.304
RESID 79 (A): -0.834 ----- 3.104 0.244 ----- 0.059
RESID 80 (L): -0.992 ----- -0.626 -0.227 ----- 0.129
RESID 81 (A): -1.009 ----- 1.920 0.109 ----- 0.137
RESID 82 (L): -1.890 ----- 1.763 0.956 ----- -0.720
RESID 83 (I): 4.123 ----- -0.983 -5.268 ----- 0.922
RESID 84 (Y): 1.843 ----- -0.839 -5.438 ----- 0.239
RESID 85 (N): -0.295 ----- -2.123 0.283 ----- -0.604
RESID 86 (E): -0.342 ----- -0.976 ----- ----- 0.412
RESID 87 (A): -9.422 ----- ----- ----- ----- 0.757
RESID 88 (L): 1.224 ----- ----- 1.057 ----- 0.793
RESID 89 (K): 1.107 ----- 0.176 -0.097 ----- 0.333
DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 92 Average Difference: 0.423 +/- 2.959 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.695 ppm Count: 79 Average Difference: -1.006 +/- 1.372 ppm
DATA CS_STAT_INFO CA RMS: 1.907 ppm Count: 88 Average Difference: 0.303 +/- 1.893 ppm
DATA CS_STAT_INFO CB RMS: 2.253 ppm Count: 22 Average Difference: -0.681 +/- 2.198 ppm
DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 92 Average Difference: -0.130 +/- 0.579 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 116.904 1.723
RESID 3 (S): H 8.384 8.384 8.583 -0.199
RESID 4 (P): C 180.814 180.814 178.840 1.974
RESID 4 (P): CA 66.500 66.500 66.003 0.497
RESID 5 (L): N 119.501 119.501 117.793 1.708
RESID 5 (L): C 179.272 179.272 178.424 0.848
RESID 5 (L): CA 58.600 58.600 58.293 0.307
RESID 5 (L): H 9.386 9.386 8.052 1.334
RESID 6 (D): N 119.191 119.191 118.897 0.294
RESID 6 (D): C 182.313 182.313 178.918 3.395
RESID 6 (D): CA 58.000 58.000 57.951 0.049
RESID 6 (D): H 7.912 7.912 8.047 -0.135
RESID 7 (Q): N 117.979 117.979 118.829 -0.850
RESID 7 (Q): C 179.998 179.998 178.439 1.559
RESID 7 (Q): CA 58.900 58.900 58.485 0.415
RESID 7 (Q): H 8.065 8.065 8.317 -0.252
RESID 8 (A): N 124.008 124.008 123.524 0.484
RESID 8 (A): CA 55.500 55.500 55.272 0.228
RESID 8 (A): H 8.159 8.159 8.031 0.128
RESID 9 (I): C 179.258 179.258 178.440 0.818
RESID 9 (I): CA 64.900 64.900 63.122 1.778
RESID 10 (G): N 105.447 105.447 108.369 -2.922
RESID 10 (G): C 177.984 177.984 176.151 1.833
RESID 10 (G): CA 47.300 47.300 47.155 0.145
RESID 10 (G): H 8.062 8.062 8.351 -0.289
RESID 11 (L): N 124.755 124.755 123.030 1.725
RESID 11 (L): C 178.346 178.346 178.545 -0.199
RESID 11 (L): CA 58.000 58.000 57.708 0.292
RESID 11 (L): H 8.067 8.067 8.086 -0.019
RESID 12 (L): N 121.609 121.609 118.999 2.610
RESID 12 (L): C 182.560 182.560 179.745 2.815
RESID 12 (L): CA 59.000 59.000 58.004 0.996
RESID 12 (L): H 7.997 7.997 7.987 0.010
RESID 13 (V): N 119.951 119.951 119.383 0.568
RESID 13 (V): C 178.016 178.016 178.183 -0.167
RESID 13 (V): CA 67.100 67.100 65.513 1.587
RESID 13 (V): H 8.087 8.087 8.365 -0.278
RESID 14 (A): N 122.867 122.867 123.293 -0.426
RESID 14 (A): C 175.380 175.380 180.078 -4.698
RESID 14 (A): CA 55.600 55.600 55.431 0.169
RESID 14 (A): H 8.363 8.363 8.070 0.293
RESID 15 (I): N 118.496 118.496 119.094 -0.598
RESID 15 (I): C 178.058 178.058 177.631 0.427
RESID 15 (I): CA 64.800 64.800 65.322 -0.522
RESID 15 (I): H 8.787 8.787 8.002 0.785
RESID 16 (F): N 119.259 119.259 120.264 -1.005
RESID 16 (F): H 7.171 7.171 7.632 -0.461
RESID 17 (H): C 178.660 178.660 178.026 0.634
RESID 17 (H): CA 54.800 54.800 58.998 -4.198
RESID 17 (H): CB 30.000 30.000 29.598 0.402
RESID 18 (K): N 122.924 122.924 120.417 2.507
RESID 18 (K): C 180.221 180.221 178.319 1.902
RESID 18 (K): CA 58.800 58.800 59.365 -0.565
RESID 18 (K): CB 40.200 40.200 32.413 7.787
RESID 18 (K): H 8.880 8.880 7.991 0.889
RESID 19 (Y): N 120.227 120.227 115.604 4.623
RESID 19 (Y): C 178.435 178.435 177.766 0.669
RESID 19 (Y): CA 55.300 55.300 59.844 -4.544
RESID 19 (Y): H 8.879 8.879 7.708 1.171
RESID 20 (S): N 119.760 119.760 116.772 2.988
RESID 20 (S): C 178.376 178.376 176.455 1.921
RESID 20 (S): CA 56.900 56.900 60.561 -3.661
RESID 20 (S): CB 61.700 61.700 62.345 -0.645
RESID 20 (S): H 7.557 7.557 8.020 -0.463
RESID 21 (G): N 111.202 111.202 107.965 3.237
RESID 21 (G): C 174.862 174.862 175.054 -0.192
RESID 21 (G): CA 45.600 45.600 44.761 0.839
RESID 21 (G): H 7.696 7.696 7.472 0.224
RESID 22 (R): N 122.200 122.200 119.408 2.792
RESID 22 (R): C 178.336 178.336 176.853 1.483
RESID 22 (R): CA 59.500 59.500 57.716 1.784
RESID 22 (R): CB 30.500 30.500 30.828 -0.328
RESID 22 (R): H 7.311 7.311 7.639 -0.328
RESID 23 (E): N 115.984 115.984 115.924 0.060
RESID 23 (E): C 177.129 177.129 176.065 1.064
RESID 23 (E): CA 54.300 54.300 55.327 -1.027
RESID 23 (E): CB 33.200 33.200 32.203 0.997
RESID 23 (E): H 9.488 9.488 8.257 1.231
RESID 24 (G): N 114.031 114.031 110.909 3.122
RESID 24 (G): C 174.499 174.499 174.038 0.461
RESID 24 (G): CA 45.900 45.900 45.327 0.573
RESID 24 (G): H 9.048 9.048 8.454 0.594
RESID 25 (D): N 125.634 125.634 121.138 4.496
RESID 25 (D): C 177.998 177.998 177.660 0.338
RESID 25 (D): CA 55.000 55.000 53.885 1.115
RESID 25 (D): H 8.249 8.249 8.446 -0.197
RESID 26 (K): N 121.469 121.469 125.092 -3.623
RESID 26 (K): CA 57.600 57.600 57.996 -0.397
RESID 26 (K): CB 37.800 37.800 32.457 5.343
RESID 26 (K): H 9.043 9.043 8.617 0.426
RESID 27 (H): N 112.780 112.780 113.315 -0.535
RESID 27 (H): C 175.067 175.067 174.037 1.030
RESID 27 (H): CA 55.300 55.300 55.387 -0.087
RESID 27 (H): CB 30.300 30.300 30.523 -0.223
RESID 27 (H): H 8.241 8.241 7.963 0.278
RESID 28 (T): N 106.447 106.447 110.451 -4.004
RESID 28 (T): C 174.469 174.469 173.295 1.174
RESID 28 (T): CA 60.000 60.000 60.284 -0.284
RESID 28 (T): H 7.248 7.248 7.388 -0.140
RESID 29 (L): N 125.037 125.037 124.845 0.192
RESID 29 (L): C 180.751 180.751 177.172 3.579
RESID 29 (L): CA 55.200 55.200 53.524 1.676
RESID 29 (L): CB 41.800 41.800 42.894 -1.094
RESID 29 (L): H 9.421 9.421 8.965 0.456
RESID 30 (S): N 131.373 131.373 120.955 10.418
RESID 30 (S): C 177.946 177.946 175.901 2.045
RESID 30 (S): CA 57.900 57.900 58.286 -0.386
RESID 30 (S): H 9.312 9.312 9.474 -0.162
RESID 31 (K): N 117.689 117.689 121.437 -3.748
RESID 31 (K): CA 57.800 57.800 59.586 -1.786
RESID 31 (K): H 9.659 9.659 8.877 0.782
RESID 32 (K): C 180.677 180.677 178.847 1.830
RESID 32 (K): CA 59.800 59.800 59.531 0.269
RESID 33 (E): N 120.336 120.336 120.014 0.322
RESID 33 (E): C 179.654 179.654 179.201 0.453
RESID 33 (E): CA 59.300 59.300 59.211 0.089
RESID 33 (E): H 7.608 7.608 7.928 -0.320
RESID 34 (L): N 117.303 117.303 120.624 -3.321
RESID 34 (L): C 179.420 179.420 177.926 1.494
RESID 34 (L): CA 58.200 58.200 57.687 0.513
RESID 34 (L): H 7.659 7.659 8.453 -0.794
RESID 35 (K): N 116.520 116.520 119.527 -3.007
RESID 35 (K): CA 60.700 60.700 60.047 0.653
RESID 35 (K): CB 32.000 32.000 32.127 -0.127
RESID 35 (K): H 7.731 7.731 7.893 -0.162
RESID 36 (E): N 118.365 118.365 120.357 -1.992
RESID 36 (E): C 177.868 177.868 178.570 -0.702
RESID 36 (E): CA 59.700 59.700 59.191 0.509
RESID 36 (E): CB 29.300 29.300 29.577 -0.277
RESID 36 (E): H 7.871 7.871 7.769 0.102
RESID 37 (L): N 121.068 121.068 120.408 0.660
RESID 37 (L): C 176.731 176.731 178.693 -1.962
RESID 37 (L): CA 59.500 59.500 57.608 1.892
RESID 37 (L): CB 42.700 42.700 41.777 0.923
RESID 37 (L): H 7.513 7.513 7.825 -0.312
RESID 38 (I): N 117.867 117.867 118.441 -0.574
RESID 38 (I): C 178.658 178.658 178.669 -0.011
RESID 38 (I): CA 65.300 65.300 65.311 -0.011
RESID 38 (I): H 8.206 8.206 7.992 0.214
RESID 39 (Q): N 114.147 114.147 117.853 -3.706
RESID 39 (Q): C 180.003 180.003 177.786 2.217
RESID 39 (Q): CA 59.500 59.500 58.698 0.802
RESID 39 (Q): H 8.238 8.238 8.247 -0.009
RESID 40 (K): N 115.051 115.051 117.009 -1.958
RESID 40 (K): C 180.483 180.483 178.024 2.459
RESID 40 (K): CA 57.500 57.500 57.613 -0.113
RESID 40 (K): H 8.298 8.298 7.714 0.584
RESID 41 (E): N 112.448 112.448 116.405 -3.957
RESID 41 (E): C 178.252 178.252 176.449 1.803
RESID 41 (E): CA 55.700 55.700 55.808 -0.108
RESID 41 (E): H 8.328 8.328 8.152 0.176
RESID 42 (L): N 118.693 118.693 122.599 -3.906
RESID 42 (L): C 179.377 179.377 178.065 1.312
RESID 42 (L): CA 53.300 53.300 54.228 -0.928
RESID 42 (L): H 7.361 7.361 7.763 -0.402
RESID 43 (T): N 125.535 125.535 122.617 2.918
RESID 43 (T): C 180.403 180.403 175.360 5.043
RESID 43 (T): CA 67.300 67.300 66.219 1.081
RESID 43 (T): H 9.926 9.926 8.753 1.173
RESID 44 (I): N 116.467 116.467 119.171 -2.704
RESID 44 (I): C 178.107 178.107 177.298 0.809
RESID 44 (I): CA 62.400 62.400 59.761 2.639
RESID 44 (I): CB 38.300 38.300 37.821 0.479
RESID 44 (I): H 8.214 8.214 7.848 0.366
RESID 45 (G): N 108.241 108.241 110.130 -1.889
RESID 45 (G): C 176.355 176.355 176.170 0.185
RESID 45 (G): CA 47.400 47.400 47.770 -0.370
RESID 45 (G): H 7.750 7.750 8.342 -0.592
RESID 46 (S): N 113.635 113.635 114.475 -0.840
RESID 46 (S): C 176.007 176.007 175.459 0.548
RESID 46 (S): CA 60.100 60.100 60.376 -0.276
RESID 46 (S): H 7.847 7.847 8.338 -0.491
RESID 47 (K): N 119.437 119.437 119.572 -0.135
RESID 47 (K): C 178.100 178.100 176.762 1.338
RESID 47 (K): CA 56.000 56.000 56.041 -0.041
RESID 47 (K): CB 33.400 33.400 33.342 0.058
RESID 47 (K): H 7.709 7.709 7.581 0.128
RESID 48 (L): N 120.169 120.169 121.678 -1.509
RESID 48 (L): C 178.009 178.009 176.913 1.096
RESID 48 (L): CA 55.000 55.000 54.916 0.084
RESID 48 (L): H 7.139 7.139 7.434 -0.295
RESID 49 (Q): N 121.739 121.739 121.289 0.450
RESID 49 (Q): C 179.051 179.051 176.633 2.418
RESID 49 (Q): CA 55.800 55.800 56.030 -0.230
RESID 49 (Q): H 7.917 7.917 8.355 -0.438
RESID 50 (D): N 119.121 119.121 123.267 -4.146
RESID 50 (D): C 178.335 178.335 178.108 0.227
RESID 50 (D): CA 59.300 59.300 57.705 1.595
RESID 50 (D): H 7.597 7.597 8.880 -1.283
RESID 51 (A): N 116.624 116.624 121.841 -5.217
RESID 51 (A): C 181.587 181.587 179.842 1.745
RESID 51 (A): CA 57.700 57.700 55.025 2.675
RESID 51 (A): H 7.560 7.560 8.358 -0.798
RESID 52 (E): N 118.931 118.931 118.747 0.184
RESID 52 (E): C 180.495 180.495 179.049 1.446
RESID 52 (E): CA 58.900 58.900 58.595 0.305
RESID 52 (E): H 8.511 8.511 7.513 0.998
RESID 53 (I): N 120.400 120.400 120.712 -0.312
RESID 53 (I): CA 59.000 59.000 65.305 -6.305
RESID 53 (I): H 7.905 7.905 8.109 -0.204
RESID 54 (A): C 181.477 181.477 179.281 2.196
RESID 54 (A): CA 55.600 55.600 55.316 0.284
RESID 55 (R): N 118.315 118.315 119.129 -0.814
RESID 55 (R): C 179.468 179.468 178.154 1.314
RESID 55 (R): CA 59.100 59.100 59.175 -0.076
RESID 55 (R): H 7.448 7.448 7.838 -0.390
RESID 56 (L): N 120.310 120.310 121.694 -1.384
RESID 56 (L): C 179.984 179.984 178.523 1.461
RESID 56 (L): CA 58.000 58.000 58.068 -0.068
RESID 56 (L): H 7.672 7.672 8.272 -0.600
RESID 57 (M): N 115.780 115.780 116.612 -0.832
RESID 57 (M): C 179.083 179.083 178.579 0.504
RESID 57 (M): H 8.354 8.354 8.329 0.025
RESID 58 (E): N 117.826 117.826 120.653 -2.827
RESID 58 (E): C 179.161 179.161 178.896 0.265
RESID 58 (E): CA 59.300 59.300 59.459 -0.159
RESID 58 (E): CB 31.100 31.100 29.256 1.844
RESID 58 (E): H 7.620 7.620 8.089 -0.469
RESID 59 (D): N 117.801 117.801 119.140 -1.339
RESID 59 (D): CA 57.200 57.200 56.806 0.394
RESID 59 (D): H 8.693 8.693 8.095 0.598
RESID 60 (L): N 117.370 117.370 117.379 -0.009
RESID 60 (L): C 179.216 179.216 177.417 1.799
RESID 60 (L): CA 56.200 56.200 56.867 -0.667
RESID 60 (L): H 8.159 8.159 7.650 0.509
RESID 61 (D): N 117.835 117.835 117.526 0.309
RESID 61 (D): C 178.473 178.473 176.680 1.793
RESID 61 (D): CA 52.800 52.800 53.778 -0.978
RESID 61 (D): CB 39.100 39.100 40.820 -1.720
RESID 61 (D): H 7.559 7.559 7.488 0.071
RESID 62 (R): N 125.783 125.783 127.467 -1.684
RESID 62 (R): C 178.519 178.519 177.809 0.710
RESID 62 (R): CA 58.500 58.500 57.519 0.981
RESID 62 (R): CB 30.200 30.200 30.245 -0.045
RESID 62 (R): H 7.839 7.839 9.207 -1.368
RESID 63 (N): N 112.348 112.348 116.547 -4.199
RESID 63 (N): C 175.597 175.597 174.927 0.670
RESID 63 (N): CA 51.900 51.900 53.233 -1.333
RESID 63 (N): CB 36.700 36.700 38.633 -1.933
RESID 63 (N): H 7.899 7.899 7.944 -0.045
RESID 64 (K): N 114.407 114.407 118.922 -4.515
RESID 64 (K): C 176.731 176.731 175.349 1.382
RESID 64 (K): CA 59.500 59.500 57.139 2.361
RESID 64 (K): H 7.485 7.485 8.135 -0.650
RESID 65 (D): N 117.880 117.880 120.134 -2.254
RESID 65 (D): C 177.981 177.981 176.299 1.682
RESID 65 (D): CA 52.900 52.900 54.116 -1.216
RESID 65 (D): H 8.184 8.184 8.755 -0.571
RESID 66 (Q): N 114.037 114.037 112.802 1.235
RESID 66 (Q): C 175.374 175.374 174.111 1.263
RESID 66 (Q): CA 57.900 57.900 58.024 -0.124
RESID 66 (Q): CB 26.200 26.200 26.304 -0.104
RESID 66 (Q): H 9.917 9.917 8.178 1.739
RESID 67 (E): N 117.611 117.611 117.956 -0.345
RESID 67 (E): C 176.826 176.826 176.016 0.810
RESID 67 (E): CA 54.000 54.000 54.406 -0.406
RESID 67 (E): CB 33.100 33.100 31.721 1.379
RESID 67 (E): H 7.800 7.800 7.689 0.111
RESID 68 (V): N 126.064 126.064 127.168 -1.104
RESID 68 (V): C 177.398 177.398 176.228 1.170
RESID 68 (V): CA 61.100 61.100 62.290 -1.190
RESID 68 (V): CB 33.300 33.300 31.761 1.539
RESID 68 (V): H 9.656 9.656 8.903 0.753
RESID 69 (N): N 127.002 127.002 127.115 -0.113
RESID 69 (N): C 175.438 175.438 176.224 -0.786
RESID 69 (N): CA 51.200 51.200 52.592 -1.391
RESID 69 (N): H 9.036 9.036 8.729 0.307
RESID 70 (F): N 119.437 119.437 119.468 -0.031
RESID 70 (F): C 177.652 177.652 177.216 0.436
RESID 70 (F): CA 63.300 63.300 61.712 1.588
RESID 70 (F): H 9.055 9.055 8.952 0.103
RESID 71 (Q): N 117.576 117.576 117.519 0.057
RESID 71 (Q): C 180.488 180.488 178.478 2.010
RESID 71 (Q): CA 60.100 60.100 59.060 1.040
RESID 71 (Q): CB 27.900 27.900 28.276 -0.376
RESID 71 (Q): H 8.273 8.273 8.344 -0.071
RESID 72 (E): N 119.971 119.971 119.845 0.126
RESID 72 (E): C 179.001 179.001 178.709 0.292
RESID 72 (E): CA 58.700 58.700 58.830 -0.130
RESID 72 (E): H 8.631 8.631 7.917 0.714
RESID 73 (Y): N 120.475 120.475 121.421 -0.946
RESID 73 (Y): C 180.040 180.040 177.276 2.764
RESID 73 (Y): H 7.721 7.721 7.650 0.071
RESID 74 (V): N 119.604 119.604 118.759 0.845
RESID 74 (V): C 177.821 177.821 177.877 -0.056
RESID 74 (V): CA 60.200 60.200 66.967 -6.767
RESID 74 (V): CB 33.800 33.800 31.211 2.589
RESID 74 (V): H 8.147 8.147 7.905 0.242
RESID 75 (T): N 124.638 124.638 117.305 7.333
RESID 75 (T): C 179.971 179.971 176.431 3.540
RESID 75 (T): CA 60.600 60.600 66.280 -5.680
RESID 75 (T): H 7.714 7.714 7.470 0.244
RESID 76 (F): N 116.963 116.963 122.940 -5.977
RESID 76 (F): C 177.695 177.695 176.715 0.980
RESID 76 (F): CA 60.000 60.000 60.779 -0.779
RESID 76 (F): H 7.864 7.864 7.581 0.283
RESID 77 (L): N 117.568 117.568 118.564 -0.996
RESID 77 (L): C 180.668 180.668 178.764 1.904
RESID 77 (L): CA 57.800 57.800 57.292 0.508
RESID 77 (L): H 7.913 7.913 8.004 -0.091
RESID 78 (G): N 104.257 104.257 106.269 -2.012
RESID 78 (G): C 176.062 176.062 175.308 0.754
RESID 78 (G): CA 47.600 47.600 46.985 0.615
RESID 78 (G): H 8.057 8.057 8.354 -0.297
RESID 79 (A): N 124.122 124.122 124.998 -0.876
RESID 79 (A): C 182.313 182.313 179.197 3.116
RESID 79 (A): CA 55.100 55.100 54.850 0.250
RESID 79 (A): H 7.804 7.804 7.801 0.003
RESID 80 (L): N 117.976 117.976 118.960 -0.984
RESID 80 (L): C 178.389 178.389 179.015 -0.626
RESID 80 (L): CA 57.400 57.400 57.622 -0.222
RESID 80 (L): H 8.045 8.045 7.916 0.129
RESID 81 (A): N 121.199 121.199 122.219 -1.020
RESID 81 (A): C 181.617 181.617 179.696 1.921
RESID 81 (A): CA 55.300 55.300 55.195 0.105
RESID 81 (A): H 8.152 8.152 8.018 0.134
RESID 82 (L): N 117.392 117.392 119.279 -1.887
RESID 82 (L): C 180.828 180.828 179.069 1.759
RESID 82 (L): CA 58.800 58.800 57.841 0.959
RESID 82 (L): H 7.238 7.238 7.959 -0.721
RESID 83 (I): N 124.342 124.342 119.982 4.360
RESID 83 (I): C 177.495 177.495 178.087 -0.592
RESID 83 (I): CA 60.500 60.500 65.648 -5.148
RESID 83 (I): H 8.726 8.726 7.744 0.982
RESID 84 (Y): N 120.026 120.026 118.155 1.871
RESID 84 (Y): C 177.236 177.236 178.111 -0.875
RESID 84 (Y): CA 56.900 56.900 62.197 -5.297
RESID 84 (Y): H 8.241 8.241 7.986 0.255
RESID 85 (N): N 117.125 117.125 117.348 -0.223
RESID 85 (N): C 175.508 175.508 177.637 -2.129
RESID 85 (N): CA 56.600 56.600 56.236 0.364
RESID 85 (N): H 7.681 7.681 8.262 -0.581
RESID 86 (E): N 119.756 119.756 119.993 -0.237
RESID 86 (E): C 177.821 177.821 178.605 -0.784
RESID 86 (E): H 8.790 8.790 8.433 0.357
RESID 87 (A): N 112.780 112.780 121.285 -8.505
RESID 87 (A): H 8.241 8.241 7.656 0.585
RESID 88 (L): N 118.627 118.627 117.634 0.993
RESID 88 (L): CA 57.900 57.900 56.714 1.187
RESID 88 (L): H 8.384 8.384 7.415 0.969
RESID 89 (K): N 118.552 118.552 118.762 -0.210
RESID 89 (K): C 177.332 177.332 177.466 -0.134
RESID 89 (K): CA 56.900 56.900 57.329 -0.429
RESID 89 (K): H 7.854 7.854 7.604 0.250
N HA C CA CB H
RESID 4 (P): ----- ----- 1.974 0.497 ----- -----
RESID 5 (L): 1.708 ----- 0.848 0.307 ----- 1.334
RESID 6 (D): 0.294 ----- 3.395 0.049 ----- -0.135
RESID 7 (Q): -0.850 ----- 1.559 0.415 ----- -0.252
RESID 8 (A): 0.484 ----- ----- 0.228 ----- 0.128
RESID 9 (I): ----- ----- 0.818 1.778 ----- -----
RESID 10 (G): -2.922 ----- 1.833 0.145 ----- -0.289
RESID 11 (L): 1.725 ----- -0.199 0.292 ----- -0.019
RESID 12 (L): 2.610 ----- 2.815 0.996 ----- 0.010
RESID 13 (V): 0.568 ----- -0.167 1.587 ----- -0.278
RESID 14 (A): -0.426 ----- -4.698 0.169 ----- 0.293
RESID 15 (I): -0.598 ----- 0.427 -0.522 ----- 0.785
RESID 16 (F): -1.005 ----- ----- ----- ----- -0.461
RESID 17 (H): ----- ----- 0.634 -4.198 0.402 -----
RESID 18 (K): 2.507 ----- 1.902 -0.565 7.787 0.889
RESID 19 (Y): 4.623 ----- 0.669 -4.544 ----- 1.171
RESID 20 (S): 2.988 ----- 1.921 -3.661 -0.645 -0.463
RESID 21 (G): 3.237 ----- -0.192 0.839 ----- 0.224
RESID 22 (R): 2.792 ----- 1.483 1.784 -0.328 -0.328
RESID 23 (E): 0.060 ----- 1.064 -1.027 0.997 1.231
RESID 24 (G): 3.122 ----- 0.461 0.573 ----- 0.594
RESID 25 (D): 4.496 ----- 0.338 1.115 ----- -0.197
RESID 26 (K): -3.623 ----- ----- -0.397 5.343 0.426
RESID 27 (H): -0.535 ----- 1.030 -0.087 -0.223 0.278
RESID 28 (T): -4.004 ----- 1.174 -0.284 ----- -0.140
RESID 29 (L): 0.192 ----- 3.579 1.676 -1.094 0.456
RESID 30 (S): 10.418 ----- 2.045 -0.386 ----- -0.162
RESID 31 (K): -3.748 ----- ----- -1.786 ----- 0.782
RESID 32 (K): ----- ----- 1.830 0.269 ----- -----
RESID 33 (E): 0.322 ----- 0.453 0.089 ----- -0.320
RESID 34 (L): -3.321 ----- 1.494 0.513 ----- -0.794
RESID 35 (K): -3.007 ----- ----- 0.653 -0.127 -0.162
RESID 36 (E): -1.992 ----- -0.702 0.509 -0.277 0.102
RESID 37 (L): 0.660 ----- -1.962 1.892 0.923 -0.312
RESID 38 (I): -0.574 ----- -0.011 -0.011 ----- 0.214
RESID 39 (Q): -3.706 ----- 2.217 0.802 ----- -0.009
RESID 40 (K): -1.958 ----- 2.459 -0.113 ----- 0.584
RESID 41 (E): -3.957 ----- 1.803 -0.108 ----- 0.176
RESID 42 (L): -3.906 ----- 1.312 -0.928 ----- -0.402
RESID 43 (T): 2.918 ----- 5.043 1.081 ----- 1.173
RESID 44 (I): -2.704 ----- 0.809 2.639 0.479 0.366
RESID 45 (G): -1.889 ----- 0.185 -0.370 ----- -0.592
RESID 46 (S): -0.840 ----- 0.548 -0.276 ----- -0.491
RESID 47 (K): -0.135 ----- 1.338 -0.041 0.058 0.128
RESID 48 (L): -1.509 ----- 1.096 0.084 ----- -0.295
RESID 49 (Q): 0.450 ----- 2.418 -0.230 ----- -0.438
RESID 50 (D): -4.146 ----- 0.227 1.595 ----- -1.283
RESID 51 (A): -5.217 ----- 1.745 2.675 ----- -0.798
RESID 52 (E): 0.184 ----- 1.446 0.305 ----- 0.998
RESID 53 (I): -0.312 ----- ----- -6.305 ----- -0.204
RESID 54 (A): ----- ----- 2.196 0.284 ----- -----
RESID 55 (R): -0.814 ----- 1.314 -0.076 ----- -0.390
RESID 56 (L): -1.384 ----- 1.461 -0.068 ----- -0.600
RESID 57 (M): -0.832 ----- 0.504 ----- ----- 0.025
RESID 58 (E): -2.827 ----- 0.265 -0.159 1.844 -0.469
RESID 59 (D): -1.339 ----- ----- 0.394 ----- 0.598
RESID 60 (L): -0.009 ----- 1.799 -0.667 ----- 0.509
RESID 61 (D): 0.309 ----- 1.793 -0.978 -1.720 0.071
RESID 62 (R): -1.684 ----- 0.710 0.981 -0.045 -1.368
RESID 63 (N): -4.199 ----- 0.670 -1.333 -1.933 -0.045
RESID 64 (K): -4.515 ----- 1.382 2.361 ----- -0.650
RESID 65 (D): -2.254 ----- 1.682 -1.216 ----- -0.571
RESID 66 (Q): 1.235 ----- 1.263 -0.124 -0.104 1.739
RESID 67 (E): -0.345 ----- 0.810 -0.406 1.379 0.111
RESID 68 (V): -1.104 ----- 1.170 -1.190 1.539 0.753
RESID 69 (N): -0.113 ----- -0.786 -1.391 ----- 0.307
RESID 70 (F): -0.031 ----- 0.436 1.588 ----- 0.103
RESID 71 (Q): 0.057 ----- 2.010 1.040 -0.376 -0.071
RESID 72 (E): 0.126 ----- 0.292 -0.130 ----- 0.714
RESID 73 (Y): -0.946 ----- 2.764 ----- ----- 0.071
RESID 74 (V): 0.845 ----- -0.056 -6.767 2.589 0.242
RESID 75 (T): 7.333 ----- 3.540 -5.680 ----- 0.244
RESID 76 (F): -5.977 ----- 0.980 -0.779 ----- 0.283
RESID 77 (L): -0.996 ----- 1.904 0.508 ----- -0.091
RESID 78 (G): -2.012 ----- 0.754 0.615 ----- -0.297
RESID 79 (A): -0.876 ----- 3.116 0.250 ----- 0.003
RESID 80 (L): -0.984 ----- -0.626 -0.222 ----- 0.129
RESID 81 (A): -1.020 ----- 1.921 0.105 ----- 0.134
RESID 82 (L): -1.887 ----- 1.759 0.959 ----- -0.721
RESID 83 (I): 4.360 ----- -0.592 -5.148 ----- 0.982
RESID 84 (Y): 1.871 ----- -0.875 -5.297 ----- 0.255
RESID 85 (N): -0.223 ----- -2.129 0.364 ----- -0.581
RESID 86 (E): -0.237 ----- -0.784 ----- ----- 0.357
RESID 87 (A): -8.505 ----- ----- ----- ----- 0.585
RESID 88 (L): 0.993 ----- ----- 1.187 ----- 0.969
RESID 89 (K): -0.210 ----- -0.134 -0.429 ----- 0.250
DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 92 Average Difference: 0.435 +/- 2.957 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.705 ppm Count: 79 Average Difference: -0.998 +/- 1.391 ppm
DATA CS_STAT_INFO CA RMS: 1.910 ppm Count: 88 Average Difference: 0.322 +/- 1.894 ppm
DATA CS_STAT_INFO CB RMS: 2.281 ppm Count: 22 Average Difference: -0.748 +/- 2.206 ppm
DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 92 Average Difference: -0.117 +/- 0.573 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 116.893 1.734
RESID 3 (S): H 8.384 8.384 8.580 -0.196
RESID 4 (P): C 180.814 180.814 178.838 1.976
RESID 4 (P): CA 66.500 66.500 66.000 0.500
RESID 5 (L): N 119.501 119.501 117.787 1.714
RESID 5 (L): C 179.272 179.272 178.420 0.852
RESID 5 (L): CA 58.600 58.600 58.287 0.313
RESID 5 (L): H 9.386 9.386 8.050 1.336
RESID 6 (D): N 119.191 119.191 118.894 0.297
RESID 6 (D): C 182.313 182.313 178.915 3.398
RESID 6 (D): CA 58.000 58.000 57.949 0.051
RESID 6 (D): H 7.912 7.912 8.043 -0.131
RESID 7 (Q): N 117.979 117.979 118.829 -0.850
RESID 7 (Q): C 179.998 179.998 178.436 1.562
RESID 7 (Q): CA 58.900 58.900 58.484 0.416
RESID 7 (Q): H 8.065 8.065 8.315 -0.250
RESID 8 (A): N 124.008 124.008 123.513 0.495
RESID 8 (A): CA 55.500 55.500 55.267 0.234
RESID 8 (A): H 8.159 8.159 8.025 0.134
RESID 9 (I): C 179.258 179.258 178.434 0.824
RESID 9 (I): CA 64.900 64.900 63.112 1.788
RESID 10 (G): N 105.447 105.447 108.369 -2.922
RESID 10 (G): C 177.984 177.984 176.147 1.837
RESID 10 (G): CA 47.300 47.300 47.153 0.147
RESID 10 (G): H 8.062 8.062 8.352 -0.290
RESID 11 (L): N 124.755 124.755 123.025 1.730
RESID 11 (L): C 178.346 178.346 178.542 -0.196
RESID 11 (L): CA 58.000 58.000 57.706 0.294
RESID 11 (L): H 8.067 8.067 8.080 -0.013
RESID 12 (L): N 121.609 121.609 119.037 2.572
RESID 12 (L): C 182.560 182.560 179.744 2.816
RESID 12 (L): CA 59.000 59.000 58.001 0.999
RESID 12 (L): H 7.997 7.997 7.976 0.021
RESID 13 (V): N 119.951 119.951 119.382 0.569
RESID 13 (V): C 178.016 178.016 178.186 -0.170
RESID 13 (V): CA 67.100 67.100 65.518 1.582
RESID 13 (V): H 8.087 8.087 8.359 -0.272
RESID 14 (A): N 122.867 122.867 123.290 -0.423
RESID 14 (A): C 175.380 175.380 180.084 -4.704
RESID 14 (A): CA 55.600 55.600 55.433 0.167
RESID 14 (A): H 8.363 8.363 8.069 0.294
RESID 15 (I): N 118.496 118.496 119.101 -0.605
RESID 15 (I): C 178.058 178.058 177.650 0.408
RESID 15 (I): CA 64.800 64.800 65.333 -0.533
RESID 15 (I): H 8.787 8.787 8.005 0.782
RESID 16 (F): N 119.259 119.259 120.269 -1.010
RESID 16 (F): H 7.171 7.171 7.626 -0.455
RESID 17 (H): C 178.660 178.660 178.053 0.607
RESID 17 (H): CA 54.800 54.800 59.020 -4.221
RESID 17 (H): CB 30.000 30.000 29.618 0.382
RESID 18 (K): N 122.924 122.924 120.438 2.486
RESID 18 (K): C 180.221 180.221 178.341 1.880
RESID 18 (K): CA 58.800 58.800 59.383 -0.583
RESID 18 (K): CB 40.200 40.200 32.427 7.773
RESID 18 (K): H 8.880 8.880 8.005 0.875
RESID 19 (Y): N 120.227 120.227 115.633 4.594
RESID 19 (Y): C 178.435 178.435 177.765 0.670
RESID 19 (Y): CA 55.300 55.300 59.872 -4.572
RESID 19 (Y): H 8.879 8.879 7.728 1.151
RESID 20 (S): N 119.760 119.760 116.783 2.977
RESID 20 (S): C 178.376 178.376 176.525 1.851
RESID 20 (S): CA 56.900 56.900 60.622 -3.722
RESID 20 (S): CB 61.700 61.700 62.379 -0.679
RESID 20 (S): H 7.557 7.557 8.055 -0.498
RESID 21 (G): N 111.202 111.202 108.048 3.154
RESID 21 (G): C 174.862 174.862 175.090 -0.228
RESID 21 (G): CA 45.600 45.600 44.833 0.767
RESID 21 (G): H 7.696 7.696 7.532 0.164
RESID 22 (R): N 122.200 122.200 119.455 2.745
RESID 22 (R): C 178.336 178.336 176.879 1.457
RESID 22 (R): CA 59.500 59.500 57.738 1.762
RESID 22 (R): CB 30.500 30.500 30.843 -0.344
RESID 22 (R): H 7.311 7.311 7.647 -0.336
RESID 23 (E): N 115.984 115.984 115.889 0.095
RESID 23 (E): C 177.129 177.129 176.054 1.075
RESID 23 (E): CA 54.300 54.300 55.312 -1.012
RESID 23 (E): CB 33.200 33.200 32.228 0.972
RESID 23 (E): H 9.488 9.488 8.275 1.213
RESID 24 (G): N 114.031 114.031 110.956 3.075
RESID 24 (G): C 174.499 174.499 174.027 0.472
RESID 24 (G): CA 45.900 45.900 45.342 0.558
RESID 24 (G): H 9.048 9.048 8.460 0.588
RESID 25 (D): N 125.634 125.634 121.185 4.449
RESID 25 (D): C 177.998 177.998 177.648 0.350
RESID 25 (D): CA 55.000 55.000 53.782 1.218
RESID 25 (D): H 8.249 8.249 8.448 -0.199
RESID 26 (K): N 121.469 121.469 125.502 -4.033
RESID 26 (K): CA 57.600 57.600 58.063 -0.463
RESID 26 (K): CB 37.800 37.800 32.518 5.282
RESID 26 (K): H 9.043 9.043 8.538 0.505
RESID 27 (H): N 112.780 112.780 113.200 -0.420
RESID 27 (H): C 175.067 175.067 174.122 0.945
RESID 27 (H): CA 55.300 55.300 54.795 0.505
RESID 27 (H): CB 30.300 30.300 30.934 -0.634
RESID 27 (H): H 8.241 8.241 7.963 0.278
RESID 28 (T): N 106.447 106.447 110.519 -4.072
RESID 28 (T): C 174.469 174.469 173.356 1.113
RESID 28 (T): CA 60.000 60.000 60.172 -0.172
RESID 28 (T): H 7.248 7.248 7.417 -0.169
RESID 29 (L): N 125.037 125.037 124.809 0.228
RESID 29 (L): C 180.751 180.751 177.261 3.490
RESID 29 (L): CA 55.200 55.200 53.522 1.679
RESID 29 (L): CB 41.800 41.800 42.914 -1.114
RESID 29 (L): H 9.421 9.421 8.812 0.609
RESID 30 (S): N 131.373 131.373 120.900 10.473
RESID 30 (S): C 177.946 177.946 175.948 1.998
RESID 30 (S): CA 57.900 57.900 58.207 -0.307
RESID 30 (S): H 9.312 9.312 9.481 -0.169
RESID 31 (K): N 117.689 117.689 121.418 -3.729
RESID 31 (K): CA 57.800 57.800 59.581 -1.781
RESID 31 (K): H 9.659 9.659 8.892 0.767
RESID 32 (K): C 180.677 180.677 178.851 1.826
RESID 32 (K): CA 59.800 59.800 59.538 0.262
RESID 33 (E): N 120.336 120.336 120.016 0.320
RESID 33 (E): C 179.654 179.654 179.210 0.444
RESID 33 (E): CA 59.300 59.300 59.214 0.086
RESID 33 (E): H 7.608 7.608 7.930 -0.322
RESID 34 (L): N 117.303 117.303 120.628 -3.325
RESID 34 (L): C 179.420 179.420 177.926 1.494
RESID 34 (L): CA 58.200 58.200 57.691 0.509
RESID 34 (L): H 7.659 7.659 8.456 -0.797
RESID 35 (K): N 116.520 116.520 119.528 -3.008
RESID 35 (K): CA 60.700 60.700 60.044 0.656
RESID 35 (K): CB 32.000 32.000 32.128 -0.128
RESID 35 (K): H 7.731 7.731 7.894 -0.163
RESID 36 (E): N 118.365 118.365 120.361 -1.996
RESID 36 (E): C 177.868 177.868 178.580 -0.712
RESID 36 (E): CA 59.700 59.700 59.194 0.506
RESID 36 (E): CB 29.300 29.300 29.579 -0.279
RESID 36 (E): H 7.871 7.871 7.773 0.098
RESID 37 (L): N 121.068 121.068 120.441 0.627
RESID 37 (L): C 176.731 176.731 178.549 -1.818
RESID 37 (L): CA 59.500 59.500 57.713 1.787
RESID 37 (L): CB 42.700 42.700 41.804 0.896
RESID 37 (L): H 7.513 7.513 7.823 -0.310
RESID 38 (I): N 117.867 117.867 118.429 -0.562
RESID 38 (I): C 178.658 178.658 178.658 0.000
RESID 38 (I): CA 65.300 65.300 65.290 0.010
RESID 38 (I): H 8.206 8.206 7.980 0.226
RESID 39 (Q): N 114.147 114.147 117.847 -3.700
RESID 39 (Q): C 180.003 180.003 177.781 2.222
RESID 39 (Q): CA 59.500 59.500 58.694 0.805
RESID 39 (Q): H 8.238 8.238 8.240 -0.002
RESID 40 (K): N 115.051 115.051 116.999 -1.948
RESID 40 (K): C 180.483 180.483 178.019 2.464
RESID 40 (K): CA 57.500 57.500 57.606 -0.106
RESID 40 (K): H 8.298 8.298 7.706 0.592
RESID 41 (E): N 112.448 112.448 116.377 -3.929
RESID 41 (E): C 178.252 178.252 176.444 1.808
RESID 41 (E): CA 55.700 55.700 55.801 -0.101
RESID 41 (E): H 8.328 8.328 8.143 0.185
RESID 42 (L): N 118.693 118.693 122.597 -3.904
RESID 42 (L): C 179.377 179.377 178.069 1.308
RESID 42 (L): CA 53.300 53.300 54.233 -0.933
RESID 42 (L): H 7.361 7.361 7.764 -0.403
RESID 43 (T): N 125.535 125.535 122.615 2.920
RESID 43 (T): C 180.403 180.403 175.357 5.046
RESID 43 (T): CA 67.300 67.300 66.221 1.079
RESID 43 (T): H 9.926 9.926 8.757 1.169
RESID 44 (I): N 116.467 116.467 119.165 -2.698
RESID 44 (I): C 178.107 178.107 177.294 0.813
RESID 44 (I): CA 62.400 62.400 59.757 2.643
RESID 44 (I): CB 38.300 38.300 37.813 0.487
RESID 44 (I): H 8.214 8.214 7.841 0.373
RESID 45 (G): N 108.241 108.241 110.121 -1.880
RESID 45 (G): C 176.355 176.355 176.167 0.188
RESID 45 (G): CA 47.400 47.400 47.765 -0.365
RESID 45 (G): H 7.750 7.750 8.339 -0.589
RESID 46 (S): N 113.635 113.635 114.476 -0.841
RESID 46 (S): C 176.007 176.007 175.458 0.549
RESID 46 (S): CA 60.100 60.100 60.376 -0.276
RESID 46 (S): H 7.847 7.847 8.334 -0.487
RESID 47 (K): N 119.437 119.437 119.570 -0.133
RESID 47 (K): C 178.100 178.100 176.759 1.341
RESID 47 (K): CA 56.000 56.000 56.039 -0.039
RESID 47 (K): CB 33.400 33.400 33.335 0.065
RESID 47 (K): H 7.709 7.709 7.577 0.132
RESID 48 (L): N 120.169 120.169 121.673 -1.504
RESID 48 (L): C 178.009 178.009 176.910 1.099
RESID 48 (L): CA 55.000 55.000 54.914 0.086
RESID 48 (L): H 7.139 7.139 7.431 -0.292
RESID 49 (Q): N 121.739 121.739 121.282 0.457
RESID 49 (Q): C 179.051 179.051 176.632 2.419
RESID 49 (Q): CA 55.800 55.800 56.025 -0.225
RESID 49 (Q): H 7.917 7.917 8.353 -0.436
RESID 50 (D): N 119.121 119.121 123.272 -4.151
RESID 50 (D): C 178.335 178.335 178.108 0.227
RESID 50 (D): CA 59.300 59.300 57.704 1.596
RESID 50 (D): H 7.597 7.597 8.879 -1.282
RESID 51 (A): N 116.624 116.624 121.842 -5.218
RESID 51 (A): C 181.587 181.587 179.842 1.745
RESID 51 (A): CA 57.700 57.700 55.026 2.674
RESID 51 (A): H 7.560 7.560 8.357 -0.797
RESID 52 (E): N 118.931 118.931 118.744 0.187
RESID 52 (E): C 180.495 180.495 179.050 1.445
RESID 52 (E): CA 58.900 58.900 58.595 0.305
RESID 52 (E): H 8.511 8.511 7.512 0.999
RESID 53 (I): N 120.400 120.400 120.713 -0.313
RESID 53 (I): CA 59.000 59.000 65.307 -6.307
RESID 53 (I): H 7.905 7.905 8.110 -0.205
RESID 54 (A): C 181.477 181.477 179.284 2.193
RESID 54 (A): CA 55.600 55.600 55.318 0.282
RESID 55 (R): N 118.315 118.315 119.129 -0.814
RESID 55 (R): C 179.468 179.468 178.158 1.310
RESID 55 (R): CA 59.100 59.100 59.177 -0.077
RESID 55 (R): H 7.448 7.448 7.838 -0.390
RESID 56 (L): N 120.310 120.310 121.704 -1.394
RESID 56 (L): C 179.984 179.984 178.534 1.450
RESID 56 (L): CA 58.000 58.000 58.083 -0.083
RESID 56 (L): H 7.672 7.672 8.281 -0.609
RESID 57 (M): N 115.780 115.780 116.635 -0.855
RESID 57 (M): C 179.083 179.083 178.592 0.491
RESID 57 (M): H 8.354 8.354 8.342 0.012
RESID 58 (E): N 117.826 117.826 120.632 -2.806
RESID 58 (E): C 179.161 179.161 178.936 0.225
RESID 58 (E): CA 59.300 59.300 59.456 -0.156
RESID 58 (E): CB 31.100 31.100 29.268 1.832
RESID 58 (E): H 7.620 7.620 8.091 -0.471
RESID 59 (D): N 117.801 117.801 119.651 -1.850
RESID 59 (D): CA 57.200 57.200 56.997 0.203
RESID 59 (D): H 8.693 8.693 8.129 0.564
RESID 60 (L): N 117.370 117.370 118.558 -1.188
RESID 60 (L): C 179.216 179.216 177.481 1.735
RESID 60 (L): CA 56.200 56.200 57.089 -0.889
RESID 60 (L): H 8.159 8.159 7.782 0.377
RESID 61 (D): N 117.835 117.835 116.956 0.879
RESID 61 (D): C 178.473 178.473 176.520 1.953
RESID 61 (D): CA 52.800 52.800 53.363 -0.563
RESID 61 (D): CB 39.100 39.100 40.499 -1.399
RESID 61 (D): H 7.559 7.559 7.584 -0.025
RESID 62 (R): N 125.783 125.783 126.684 -0.901
RESID 62 (R): C 178.519 178.519 177.822 0.697
RESID 62 (R): CA 58.500 58.500 57.513 0.987
RESID 62 (R): CB 30.200 30.200 30.231 -0.031
RESID 62 (R): H 7.839 7.839 8.565 -0.726
RESID 63 (N): N 112.348 112.348 116.849 -4.501
RESID 63 (N): C 175.597 175.597 175.066 0.531
RESID 63 (N): CA 51.900 51.900 53.117 -1.217
RESID 63 (N): CB 36.700 36.700 38.372 -1.672
RESID 63 (N): H 7.899 7.899 7.974 -0.075
RESID 64 (K): N 114.407 114.407 117.153 -2.746
RESID 64 (K): C 176.731 176.731 175.486 1.245
RESID 64 (K): CA 59.500 59.500 57.334 2.166
RESID 64 (K): H 7.485 7.485 8.304 -0.819
RESID 65 (D): N 117.880 117.880 119.146 -1.266
RESID 65 (D): C 177.981 177.981 176.632 1.349
RESID 65 (D): CA 52.900 52.900 53.896 -0.996
RESID 65 (D): H 8.184 8.184 8.429 -0.245
RESID 66 (Q): N 114.037 114.037 113.090 0.947
RESID 66 (Q): C 175.374 175.374 174.106 1.268
RESID 66 (Q): CA 57.900 57.900 57.976 -0.076
RESID 66 (Q): CB 26.200 26.200 26.420 -0.220
RESID 66 (Q): H 9.917 9.917 8.216 1.701
RESID 67 (E): N 117.611 117.611 116.968 0.643
RESID 67 (E): C 176.826 176.826 175.923 0.903
RESID 67 (E): CA 54.000 54.000 54.358 -0.358
RESID 67 (E): CB 33.100 33.100 32.848 0.252
RESID 67 (E): H 7.800 7.800 7.766 0.034
RESID 68 (V): N 126.064 126.064 126.156 -0.092
RESID 68 (V): C 177.398 177.398 175.696 1.702
RESID 68 (V): CA 61.100 61.100 61.503 -0.403
RESID 68 (V): CB 33.300 33.300 32.033 1.267
RESID 68 (V): H 9.656 9.656 8.612 1.044
RESID 69 (N): N 127.002 127.002 126.565 0.437
RESID 69 (N): C 175.438 175.438 176.169 -0.731
RESID 69 (N): CA 51.200 51.200 52.607 -1.407
RESID 69 (N): H 9.036 9.036 8.164 0.872
RESID 70 (F): N 119.437 119.437 119.360 0.077
RESID 70 (F): C 177.652 177.652 177.244 0.408
RESID 70 (F): CA 63.300 63.300 61.943 1.357
RESID 70 (F): H 9.055 9.055 9.008 0.047
RESID 71 (Q): N 117.576 117.576 117.179 0.397
RESID 71 (Q): C 180.488 180.488 178.467 2.021
RESID 71 (Q): CA 60.100 60.100 59.021 1.079
RESID 71 (Q): CB 27.900 27.900 28.378 -0.478
RESID 71 (Q): H 8.273 8.273 8.245 0.028
RESID 72 (E): N 119.971 119.971 120.141 -0.170
RESID 72 (E): C 179.001 179.001 178.660 0.341
RESID 72 (E): CA 58.700 58.700 58.544 0.156
RESID 72 (E): H 8.631 8.631 7.869 0.762
RESID 73 (Y): N 120.475 120.475 121.666 -1.191
RESID 73 (Y): C 180.040 180.040 177.261 2.779
RESID 73 (Y): H 7.721 7.721 7.918 -0.197
RESID 74 (V): N 119.604 119.604 118.428 1.176
RESID 74 (V): C 177.821 177.821 177.757 0.064
RESID 74 (V): CA 60.200 60.200 66.959 -6.759
RESID 74 (V): CB 33.800 33.800 31.248 2.552
RESID 74 (V): H 8.147 8.147 7.706 0.441
RESID 75 (T): N 124.638 124.638 117.302 7.336
RESID 75 (T): C 179.971 179.971 176.514 3.457
RESID 75 (T): CA 60.600 60.600 66.472 -5.872
RESID 75 (T): H 7.714 7.714 7.390 0.324
RESID 76 (F): N 116.963 116.963 122.805 -5.842
RESID 76 (F): C 177.695 177.695 176.705 0.990
RESID 76 (F): CA 60.000 60.000 60.732 -0.732
RESID 76 (F): H 7.864 7.864 7.473 0.391
RESID 77 (L): N 117.568 117.568 118.670 -1.102
RESID 77 (L): C 180.668 180.668 178.765 1.903
RESID 77 (L): CA 57.800 57.800 57.246 0.554
RESID 77 (L): H 7.913 7.913 7.665 0.248
RESID 78 (G): N 104.257 104.257 106.208 -1.951
RESID 78 (G): C 176.062 176.062 175.291 0.771
RESID 78 (G): CA 47.600 47.600 47.004 0.596
RESID 78 (G): H 8.057 8.057 8.546 -0.489
RESID 79 (A): N 124.122 124.122 124.916 -0.794
RESID 79 (A): C 182.313 182.313 179.583 2.730
RESID 79 (A): CA 55.100 55.100 54.719 0.381
RESID 79 (A): H 7.804 7.804 7.671 0.133
RESID 80 (L): N 117.976 117.976 118.963 -0.987
RESID 80 (L): C 178.389 178.389 179.015 -0.626
RESID 80 (L): CA 57.400 57.400 57.624 -0.224
RESID 80 (L): H 8.045 8.045 7.916 0.129
RESID 81 (A): N 121.199 121.199 122.208 -1.009
RESID 81 (A): C 181.617 181.617 179.696 1.921
RESID 81 (A): CA 55.300 55.300 55.193 0.107
RESID 81 (A): H 8.152 8.152 8.018 0.134
RESID 82 (L): N 117.392 117.392 119.272 -1.880
RESID 82 (L): C 180.828 180.828 179.087 1.741
RESID 82 (L): CA 58.800 58.800 57.831 0.969
RESID 82 (L): H 7.238 7.238 7.958 -0.720
RESID 83 (I): N 124.342 124.342 120.261 4.081
RESID 83 (I): C 177.495 177.495 178.590 -1.095
RESID 83 (I): CA 60.500 60.500 65.664 -5.164
RESID 83 (I): H 8.726 8.726 7.825 0.901
RESID 84 (Y): N 120.026 120.026 118.253 1.773
RESID 84 (Y): C 177.236 177.236 178.089 -0.853
RESID 84 (Y): CA 56.900 56.900 62.335 -5.435
RESID 84 (Y): H 8.241 8.241 8.009 0.232
RESID 85 (N): N 117.125 117.125 117.331 -0.206
RESID 85 (N): C 175.508 175.508 177.633 -2.125
RESID 85 (N): CA 56.600 56.600 56.284 0.316
RESID 85 (N): H 7.681 7.681 8.288 -0.607
RESID 86 (E): N 119.756 119.756 120.180 -0.424
RESID 86 (E): C 177.821 177.821 178.669 -0.848
RESID 86 (E): H 8.790 8.790 8.349 0.441
RESID 87 (A): N 112.780 112.780 122.655 -9.875
RESID 87 (A): H 8.241 8.241 7.623 0.618
RESID 88 (L): N 118.627 118.627 117.046 1.581
RESID 88 (L): CA 57.900 57.900 56.856 1.044
RESID 88 (L): H 8.384 8.384 7.594 0.790
RESID 89 (K): N 118.552 118.552 117.328 1.224
RESID 89 (K): C 177.332 177.332 177.431 -0.099
RESID 89 (K): CA 56.900 56.900 57.278 -0.378
RESID 89 (K): H 7.854 7.854 7.526 0.328
N HA C CA CB H
RESID 4 (P): ----- ----- 1.976 0.500 ----- -----
RESID 5 (L): 1.714 ----- 0.852 0.313 ----- 1.336
RESID 6 (D): 0.297 ----- 3.398 0.051 ----- -0.131
RESID 7 (Q): -0.850 ----- 1.562 0.416 ----- -0.250
RESID 8 (A): 0.495 ----- ----- 0.234 ----- 0.134
RESID 9 (I): ----- ----- 0.824 1.788 ----- -----
RESID 10 (G): -2.922 ----- 1.837 0.147 ----- -0.290
RESID 11 (L): 1.730 ----- -0.196 0.294 ----- -0.013
RESID 12 (L): 2.572 ----- 2.816 0.999 ----- 0.021
RESID 13 (V): 0.569 ----- -0.170 1.582 ----- -0.272
RESID 14 (A): -0.423 ----- -4.704 0.167 ----- 0.294
RESID 15 (I): -0.605 ----- 0.408 -0.533 ----- 0.782
RESID 16 (F): -1.010 ----- ----- ----- ----- -0.455
RESID 17 (H): ----- ----- 0.607 -4.221 0.382 -----
RESID 18 (K): 2.486 ----- 1.880 -0.583 7.773 0.875
RESID 19 (Y): 4.594 ----- 0.670 -4.572 ----- 1.151
RESID 20 (S): 2.977 ----- 1.851 -3.722 -0.679 -0.498
RESID 21 (G): 3.154 ----- -0.228 0.767 ----- 0.164
RESID 22 (R): 2.745 ----- 1.457 1.762 -0.344 -0.336
RESID 23 (E): 0.095 ----- 1.075 -1.012 0.972 1.213
RESID 24 (G): 3.075 ----- 0.472 0.558 ----- 0.588
RESID 25 (D): 4.449 ----- 0.350 1.218 ----- -0.199
RESID 26 (K): -4.033 ----- ----- -0.463 5.282 0.505
RESID 27 (H): -0.420 ----- 0.945 0.505 -0.634 0.278
RESID 28 (T): -4.072 ----- 1.113 -0.172 ----- -0.169
RESID 29 (L): 0.228 ----- 3.490 1.679 -1.114 0.609
RESID 30 (S): 10.473 ----- 1.998 -0.307 ----- -0.169
RESID 31 (K): -3.729 ----- ----- -1.781 ----- 0.767
RESID 32 (K): ----- ----- 1.826 0.262 ----- -----
RESID 33 (E): 0.320 ----- 0.444 0.086 ----- -0.322
RESID 34 (L): -3.325 ----- 1.494 0.509 ----- -0.797
RESID 35 (K): -3.008 ----- ----- 0.656 -0.128 -0.163
RESID 36 (E): -1.996 ----- -0.712 0.506 -0.279 0.098
RESID 37 (L): 0.627 ----- -1.818 1.787 0.896 -0.310
RESID 38 (I): -0.562 ----- 0.000 0.010 ----- 0.226
RESID 39 (Q): -3.700 ----- 2.222 0.805 ----- -0.002
RESID 40 (K): -1.948 ----- 2.464 -0.106 ----- 0.592
RESID 41 (E): -3.929 ----- 1.808 -0.101 ----- 0.185
RESID 42 (L): -3.904 ----- 1.308 -0.933 ----- -0.403
RESID 43 (T): 2.920 ----- 5.046 1.079 ----- 1.169
RESID 44 (I): -2.698 ----- 0.813 2.643 0.487 0.373
RESID 45 (G): -1.880 ----- 0.188 -0.365 ----- -0.589
RESID 46 (S): -0.841 ----- 0.549 -0.276 ----- -0.487
RESID 47 (K): -0.133 ----- 1.341 -0.039 0.065 0.132
RESID 48 (L): -1.504 ----- 1.099 0.086 ----- -0.292
RESID 49 (Q): 0.457 ----- 2.419 -0.225 ----- -0.436
RESID 50 (D): -4.151 ----- 0.227 1.596 ----- -1.282
RESID 51 (A): -5.218 ----- 1.745 2.674 ----- -0.797
RESID 52 (E): 0.187 ----- 1.445 0.305 ----- 0.999
RESID 53 (I): -0.313 ----- ----- -6.307 ----- -0.205
RESID 54 (A): ----- ----- 2.193 0.282 ----- -----
RESID 55 (R): -0.814 ----- 1.310 -0.077 ----- -0.390
RESID 56 (L): -1.394 ----- 1.450 -0.083 ----- -0.609
RESID 57 (M): -0.855 ----- 0.491 ----- ----- 0.012
RESID 58 (E): -2.806 ----- 0.225 -0.156 1.832 -0.471
RESID 59 (D): -1.850 ----- ----- 0.203 ----- 0.564
RESID 60 (L): -1.188 ----- 1.735 -0.889 ----- 0.377
RESID 61 (D): 0.879 ----- 1.953 -0.563 -1.399 -0.025
RESID 62 (R): -0.901 ----- 0.697 0.987 -0.031 -0.726
RESID 63 (N): -4.501 ----- 0.531 -1.217 -1.672 -0.075
RESID 64 (K): -2.746 ----- 1.245 2.166 ----- -0.819
RESID 65 (D): -1.266 ----- 1.349 -0.996 ----- -0.245
RESID 66 (Q): 0.947 ----- 1.268 -0.076 -0.220 1.701
RESID 67 (E): 0.643 ----- 0.903 -0.358 0.252 0.034
RESID 68 (V): -0.092 ----- 1.702 -0.403 1.267 1.044
RESID 69 (N): 0.437 ----- -0.731 -1.407 ----- 0.872
RESID 70 (F): 0.077 ----- 0.408 1.357 ----- 0.047
RESID 71 (Q): 0.397 ----- 2.021 1.079 -0.478 0.028
RESID 72 (E): -0.170 ----- 0.341 0.156 ----- 0.762
RESID 73 (Y): -1.191 ----- 2.779 ----- ----- -0.197
RESID 74 (V): 1.176 ----- 0.064 -6.759 2.552 0.441
RESID 75 (T): 7.336 ----- 3.457 -5.872 ----- 0.324
RESID 76 (F): -5.842 ----- 0.990 -0.732 ----- 0.391
RESID 77 (L): -1.102 ----- 1.903 0.554 ----- 0.248
RESID 78 (G): -1.951 ----- 0.771 0.596 ----- -0.489
RESID 79 (A): -0.794 ----- 2.730 0.381 ----- 0.133
RESID 80 (L): -0.987 ----- -0.626 -0.224 ----- 0.129
RESID 81 (A): -1.009 ----- 1.921 0.107 ----- 0.134
RESID 82 (L): -1.880 ----- 1.741 0.969 ----- -0.720
RESID 83 (I): 4.081 ----- -1.095 -5.164 ----- 0.901
RESID 84 (Y): 1.773 ----- -0.853 -5.435 ----- 0.232
RESID 85 (N): -0.206 ----- -2.125 0.316 ----- -0.607
RESID 86 (E): -0.424 ----- -0.848 ----- ----- 0.441
RESID 87 (A): -9.875 ----- ----- ----- ----- 0.618
RESID 88 (L): 1.581 ----- ----- 1.044 ----- 0.790
RESID 89 (K): 1.224 ----- -0.099 -0.378 ----- 0.328
DATA CS_STAT_INFO N RMS: 3.000 ppm Count: 92 Average Difference: 0.393 +/- 2.991 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.693 ppm Count: 79 Average Difference: -0.989 +/- 1.383 ppm
DATA CS_STAT_INFO CA RMS: 1.912 ppm Count: 88 Average Difference: 0.307 +/- 1.898 ppm
DATA CS_STAT_INFO CB RMS: 2.229 ppm Count: 22 Average Difference: -0.672 +/- 2.176 ppm
DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 92 Average Difference: -0.138 +/- 0.572 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 116.919 1.708
RESID 3 (S): H 8.384 8.384 8.588 -0.204
RESID 4 (P): C 180.814 180.814 178.832 1.982
RESID 4 (P): CA 66.500 66.500 66.011 0.489
RESID 5 (L): N 119.501 119.501 117.797 1.704
RESID 5 (L): C 179.272 179.272 178.422 0.850
RESID 5 (L): CA 58.600 58.600 58.292 0.308
RESID 5 (L): H 9.386 9.386 8.050 1.336
RESID 6 (D): N 119.191 119.191 118.882 0.309
RESID 6 (D): C 182.313 182.313 178.916 3.397
RESID 6 (D): CA 58.000 58.000 57.948 0.052
RESID 6 (D): H 7.912 7.912 8.045 -0.133
RESID 7 (Q): N 117.979 117.979 118.832 -0.853
RESID 7 (Q): C 179.998 179.998 178.437 1.561
RESID 7 (Q): CA 58.900 58.900 58.484 0.416
RESID 7 (Q): H 8.065 8.065 8.314 -0.249
RESID 8 (A): N 124.008 124.008 123.515 0.493
RESID 8 (A): CA 55.500 55.500 55.269 0.231
RESID 8 (A): H 8.159 8.159 8.029 0.130
RESID 9 (I): C 179.258 179.258 178.435 0.823
RESID 9 (I): CA 64.900 64.900 63.114 1.786
RESID 10 (G): N 105.447 105.447 108.374 -2.927
RESID 10 (G): C 177.984 177.984 176.146 1.838
RESID 10 (G): CA 47.300 47.300 47.153 0.147
RESID 10 (G): H 8.062 8.062 8.350 -0.288
RESID 11 (L): N 124.755 124.755 123.029 1.726
RESID 11 (L): C 178.346 178.346 178.545 -0.199
RESID 11 (L): CA 58.000 58.000 57.709 0.291
RESID 11 (L): H 8.067 8.067 8.085 -0.018
RESID 12 (L): N 121.609 121.609 119.052 2.557
RESID 12 (L): C 182.560 182.560 179.781 2.779
RESID 12 (L): CA 59.000 59.000 57.987 1.013
RESID 12 (L): H 7.997 7.997 7.985 0.012
RESID 13 (V): N 119.951 119.951 119.391 0.560
RESID 13 (V): C 178.016 178.016 178.177 -0.161
RESID 13 (V): CA 67.100 67.100 65.507 1.593
RESID 13 (V): H 8.087 8.087 8.364 -0.277
RESID 14 (A): N 122.867 122.867 123.281 -0.414
RESID 14 (A): C 175.380 175.380 180.079 -4.699
RESID 14 (A): CA 55.600 55.600 55.429 0.171
RESID 14 (A): H 8.363 8.363 8.066 0.297
RESID 15 (I): N 118.496 118.496 119.116 -0.620
RESID 15 (I): C 178.058 178.058 177.600 0.458
RESID 15 (I): CA 64.800 64.800 65.331 -0.531
RESID 15 (I): H 8.787 8.787 7.995 0.792
RESID 16 (F): N 119.259 119.259 120.234 -0.975
RESID 16 (F): H 7.171 7.171 7.600 -0.429
RESID 17 (H): C 178.660 178.660 178.051 0.609
RESID 17 (H): CA 54.800 54.800 59.020 -4.220
RESID 17 (H): CB 30.000 30.000 29.611 0.389
RESID 18 (K): N 122.924 122.924 120.428 2.496
RESID 18 (K): C 180.221 180.221 178.334 1.887
RESID 18 (K): CA 58.800 58.800 59.381 -0.581
RESID 18 (K): CB 40.200 40.200 32.423 7.777
RESID 18 (K): H 8.880 8.880 7.998 0.882
RESID 19 (Y): N 120.227 120.227 115.604 4.623
RESID 19 (Y): C 178.435 178.435 177.798 0.637
RESID 19 (Y): CA 55.300 55.300 59.841 -4.541
RESID 19 (Y): H 8.879 8.879 7.722 1.157
RESID 20 (S): N 119.760 119.760 116.761 2.999
RESID 20 (S): C 178.376 178.376 176.466 1.910
RESID 20 (S): CA 56.900 56.900 60.637 -3.737
RESID 20 (S): CB 61.700 61.700 62.430 -0.730
RESID 20 (S): H 7.557 7.557 8.041 -0.484
RESID 21 (G): N 111.202 111.202 107.957 3.245
RESID 21 (G): C 174.862 174.862 175.089 -0.227
RESID 21 (G): CA 45.600 45.600 44.814 0.786
RESID 21 (G): H 7.696 7.696 7.525 0.171
RESID 22 (R): N 122.200 122.200 119.405 2.795
RESID 22 (R): C 178.336 178.336 176.863 1.473
RESID 22 (R): CA 59.500 59.500 57.729 1.771
RESID 22 (R): CB 30.500 30.500 30.849 -0.349
RESID 22 (R): H 7.311 7.311 7.649 -0.338
RESID 23 (E): N 115.984 115.984 115.927 0.057
RESID 23 (E): C 177.129 177.129 176.071 1.058
RESID 23 (E): CA 54.300 54.300 55.309 -1.009
RESID 23 (E): CB 33.200 33.200 32.256 0.944
RESID 23 (E): H 9.488 9.488 8.598 0.890
RESID 24 (G): N 114.031 114.031 110.833 3.198
RESID 24 (G): C 174.499 174.499 174.060 0.439
RESID 24 (G): CA 45.900 45.900 45.343 0.557
RESID 24 (G): H 9.048 9.048 8.463 0.585
RESID 25 (D): N 125.634 125.634 121.114 4.520
RESID 25 (D): C 177.998 177.998 177.683 0.315
RESID 25 (D): CA 55.000 55.000 53.831 1.169
RESID 25 (D): H 8.249 8.249 8.447 -0.198
RESID 26 (K): N 121.469 121.469 125.339 -3.870
RESID 26 (K): CA 57.600 57.600 58.097 -0.497
RESID 26 (K): CB 37.800 37.800 32.507 5.293
RESID 26 (K): H 9.043 9.043 8.542 0.501
RESID 27 (H): N 112.780 112.780 113.303 -0.523
RESID 27 (H): C 175.067 175.067 174.128 0.939
RESID 27 (H): CA 55.300 55.300 54.763 0.537
RESID 27 (H): CB 30.300 30.300 30.963 -0.663
RESID 27 (H): H 8.241 8.241 7.970 0.271
RESID 28 (T): N 106.447 106.447 110.511 -4.064
RESID 28 (T): C 174.469 174.469 173.350 1.119
RESID 28 (T): CA 60.000 60.000 60.137 -0.137
RESID 28 (T): H 7.248 7.248 7.417 -0.169
RESID 29 (L): N 125.037 125.037 124.779 0.258
RESID 29 (L): C 180.751 180.751 177.284 3.467
RESID 29 (L): CA 55.200 55.200 53.491 1.709
RESID 29 (L): CB 41.800 41.800 42.832 -1.032
RESID 29 (L): H 9.421 9.421 8.797 0.624
RESID 30 (S): N 131.373 131.373 121.011 10.362
RESID 30 (S): C 177.946 177.946 175.874 2.072
RESID 30 (S): CA 57.900 57.900 58.089 -0.189
RESID 30 (S): H 9.312 9.312 9.492 -0.180
RESID 31 (K): N 117.689 117.689 121.437 -3.748
RESID 31 (K): CA 57.800 57.800 59.518 -1.718
RESID 31 (K): H 9.659 9.659 8.879 0.780
RESID 32 (K): C 180.677 180.677 178.850 1.827
RESID 32 (K): CA 59.800 59.800 59.527 0.273
RESID 33 (E): N 120.336 120.336 120.016 0.320
RESID 33 (E): C 179.654 179.654 179.219 0.435
RESID 33 (E): CA 59.300 59.300 59.229 0.071
RESID 33 (E): H 7.608 7.608 7.935 -0.327
RESID 34 (L): N 117.303 117.303 120.635 -3.332
RESID 34 (L): C 179.420 179.420 177.918 1.502
RESID 34 (L): CA 58.200 58.200 57.687 0.513
RESID 34 (L): H 7.659 7.659 8.459 -0.800
RESID 35 (K): N 116.520 116.520 119.525 -3.005
RESID 35 (K): CA 60.700 60.700 60.045 0.655
RESID 35 (K): CB 32.000 32.000 32.128 -0.128
RESID 35 (K): H 7.731 7.731 7.893 -0.162
RESID 36 (E): N 118.365 118.365 120.362 -1.997
RESID 36 (E): C 177.868 177.868 178.579 -0.711
RESID 36 (E): CA 59.700 59.700 59.214 0.486
RESID 36 (E): CB 29.300 29.300 29.621 -0.321
RESID 36 (E): H 7.871 7.871 7.780 0.091
RESID 37 (L): N 121.068 121.068 120.378 0.690
RESID 37 (L): C 176.731 176.731 178.504 -1.773
RESID 37 (L): CA 59.500 59.500 57.544 1.956
RESID 37 (L): CB 42.700 42.700 41.653 1.047
RESID 37 (L): H 7.513 7.513 7.777 -0.264
RESID 38 (I): N 117.867 117.867 118.401 -0.534
RESID 38 (I): C 178.658 178.658 178.656 0.002
RESID 38 (I): CA 65.300 65.300 65.285 0.015
RESID 38 (I): H 8.206 8.206 7.958 0.248
RESID 39 (Q): N 114.147 114.147 117.848 -3.701
RESID 39 (Q): C 180.003 180.003 177.785 2.218
RESID 39 (Q): CA 59.500 59.500 58.699 0.801
RESID 39 (Q): H 8.238 8.238 8.240 -0.002
RESID 40 (K): N 115.051 115.051 117.013 -1.962
RESID 40 (K): C 180.483 180.483 178.035 2.448
RESID 40 (K): CA 57.500 57.500 57.631 -0.131
RESID 40 (K): H 8.298 8.298 7.717 0.581
RESID 41 (E): N 112.448 112.448 116.434 -3.986
RESID 41 (E): C 178.252 178.252 176.473 1.779
RESID 41 (E): CA 55.700 55.700 55.823 -0.123
RESID 41 (E): H 8.328 8.328 8.147 0.181
RESID 42 (L): N 118.693 118.693 122.590 -3.897
RESID 42 (L): C 179.377 179.377 178.067 1.310
RESID 42 (L): CA 53.300 53.300 54.227 -0.927
RESID 42 (L): H 7.361 7.361 7.761 -0.400
RESID 43 (T): N 125.535 125.535 123.051 2.484
RESID 43 (T): C 180.403 180.403 175.739 4.664
RESID 43 (T): CA 67.300 67.300 66.453 0.847
RESID 43 (T): H 9.926 9.926 8.832 1.094
RESID 44 (I): N 116.467 116.467 119.458 -2.991
RESID 44 (I): C 178.107 178.107 177.066 1.041
RESID 44 (I): CA 62.400 62.400 59.565 2.835
RESID 44 (I): CB 38.300 38.300 37.766 0.534
RESID 44 (I): H 8.214 8.214 7.953 0.261
RESID 45 (G): N 108.241 108.241 110.110 -1.869
RESID 45 (G): C 176.355 176.355 176.170 0.185
RESID 45 (G): CA 47.400 47.400 47.757 -0.357
RESID 45 (G): H 7.750 7.750 8.340 -0.590
RESID 46 (S): N 113.635 113.635 114.442 -0.807
RESID 46 (S): C 176.007 176.007 175.453 0.554
RESID 46 (S): CA 60.100 60.100 60.389 -0.289
RESID 46 (S): H 7.847 7.847 8.336 -0.489
RESID 47 (K): N 119.437 119.437 119.579 -0.142
RESID 47 (K): C 178.100 178.100 176.760 1.340
RESID 47 (K): CA 56.000 56.000 56.041 -0.041
RESID 47 (K): CB 33.400 33.400 33.343 0.057
RESID 47 (K): H 7.709 7.709 7.579 0.130
RESID 48 (L): N 120.169 120.169 121.676 -1.507
RESID 48 (L): C 178.009 178.009 176.911 1.098
RESID 48 (L): CA 55.000 55.000 54.917 0.083
RESID 48 (L): H 7.139 7.139 7.433 -0.294
RESID 49 (Q): N 121.739 121.739 121.284 0.455
RESID 49 (Q): C 179.051 179.051 176.633 2.418
RESID 49 (Q): CA 55.800 55.800 56.025 -0.225
RESID 49 (Q): H 7.917 7.917 8.354 -0.437
RESID 50 (D): N 119.121 119.121 123.275 -4.154
RESID 50 (D): C 178.335 178.335 178.109 0.226
RESID 50 (D): CA 59.300 59.300 57.706 1.594
RESID 50 (D): H 7.597 7.597 8.880 -1.283
RESID 51 (A): N 116.624 116.624 121.839 -5.215
RESID 51 (A): C 181.587 181.587 179.842 1.745
RESID 51 (A): CA 57.700 57.700 55.026 2.674
RESID 51 (A): H 7.560 7.560 8.358 -0.798
RESID 52 (E): N 118.931 118.931 118.744 0.187
RESID 52 (E): C 180.495 180.495 179.050 1.445
RESID 52 (E): CA 58.900 58.900 58.595 0.305
RESID 52 (E): H 8.511 8.511 7.512 0.999
RESID 53 (I): N 120.400 120.400 120.712 -0.312
RESID 53 (I): CA 59.000 59.000 65.305 -6.305
RESID 53 (I): H 7.905 7.905 8.109 -0.204
RESID 54 (A): C 181.477 181.477 179.280 2.197
RESID 54 (A): CA 55.600 55.600 55.315 0.285
RESID 55 (R): N 118.315 118.315 119.132 -0.817
RESID 55 (R): C 179.468 179.468 178.154 1.314
RESID 55 (R): CA 59.100 59.100 59.176 -0.076
RESID 55 (R): H 7.448 7.448 7.839 -0.391
RESID 56 (L): N 120.310 120.310 121.707 -1.397
RESID 56 (L): C 179.984 179.984 178.523 1.461
RESID 56 (L): CA 58.000 58.000 58.078 -0.078
RESID 56 (L): H 7.672 7.672 8.276 -0.604
RESID 57 (M): N 115.780 115.780 116.650 -0.870
RESID 57 (M): C 179.083 179.083 178.569 0.514
RESID 57 (M): H 8.354 8.354 8.346 0.008
RESID 58 (E): N 117.826 117.826 120.695 -2.869
RESID 58 (E): C 179.161 179.161 178.880 0.281
RESID 58 (E): CA 59.300 59.300 59.488 -0.188
RESID 58 (E): CB 31.100 31.100 29.253 1.847
RESID 58 (E): H 7.620 7.620 8.101 -0.481
RESID 59 (D): N 117.801 117.801 119.486 -1.685
RESID 59 (D): CA 57.200 57.200 56.957 0.243
RESID 59 (D): H 8.693 8.693 8.111 0.582
RESID 60 (L): N 117.370 117.370 118.372 -1.002
RESID 60 (L): C 179.216 179.216 177.565 1.651
RESID 60 (L): CA 56.200 56.200 56.998 -0.798
RESID 60 (L): H 8.159 8.159 7.759 0.400
RESID 61 (D): N 117.835 117.835 117.188 0.647
RESID 61 (D): C 178.473 178.473 176.579 1.894
RESID 61 (D): CA 52.800 52.800 53.630 -0.830
RESID 61 (D): CB 39.100 39.100 40.441 -1.341
RESID 61 (D): H 7.559 7.559 7.636 -0.077
RESID 62 (R): N 125.783 125.783 126.846 -1.063
RESID 62 (R): C 178.519 178.519 177.838 0.681
RESID 62 (R): CA 58.500 58.500 57.537 0.963
RESID 62 (R): CB 30.200 30.200 30.212 -0.012
RESID 62 (R): H 7.839 7.839 8.669 -0.830
RESID 63 (N): N 112.348 112.348 116.680 -4.332
RESID 63 (N): C 175.597 175.597 174.812 0.785
RESID 63 (N): CA 51.900 51.900 53.283 -1.383
RESID 63 (N): CB 36.700 36.700 38.492 -1.792
RESID 63 (N): H 7.899 7.899 8.001 -0.102
RESID 64 (K): N 114.407 114.407 118.543 -4.136
RESID 64 (K): C 176.731 176.731 175.445 1.286
RESID 64 (K): CA 59.500 59.500 57.124 2.376
RESID 64 (K): H 7.485 7.485 8.217 -0.732
RESID 65 (D): N 117.880 117.880 120.094 -2.214
RESID 65 (D): C 177.981 177.981 176.356 1.625
RESID 65 (D): CA 52.900 52.900 54.106 -1.206
RESID 65 (D): H 8.184 8.184 8.277 -0.093
RESID 66 (Q): N 114.037 114.037 113.501 0.536
RESID 66 (Q): C 175.374 175.374 174.084 1.290
RESID 66 (Q): CA 57.900 57.900 58.083 -0.183
RESID 66 (Q): CB 26.200 26.200 26.656 -0.456
RESID 66 (Q): H 9.917 9.917 8.184 1.733
RESID 67 (E): N 117.611 117.611 117.121 0.490
RESID 67 (E): C 176.826 176.826 175.970 0.856
RESID 67 (E): CA 54.000 54.000 54.354 -0.354
RESID 67 (E): CB 33.100 33.100 32.684 0.416
RESID 67 (E): H 7.800 7.800 7.788 0.012
RESID 68 (V): N 126.064 126.064 126.366 -0.302
RESID 68 (V): C 177.398 177.398 175.718 1.680
RESID 68 (V): CA 61.100 61.100 61.523 -0.423
RESID 68 (V): CB 33.300 33.300 32.065 1.236
RESID 68 (V): H 9.656 9.656 8.774 0.882
RESID 69 (N): N 127.002 127.002 126.623 0.379
RESID 69 (N): C 175.438 175.438 176.217 -0.779
RESID 69 (N): CA 51.200 51.200 52.660 -1.460
RESID 69 (N): H 9.036 9.036 8.174 0.862
RESID 70 (F): N 119.437 119.437 119.477 -0.040
RESID 70 (F): C 177.652 177.652 177.262 0.390
RESID 70 (F): CA 63.300 63.300 61.891 1.409
RESID 70 (F): H 9.055 9.055 8.973 0.082
RESID 71 (Q): N 117.576 117.576 117.361 0.215
RESID 71 (Q): C 180.488 180.488 178.537 1.951
RESID 71 (Q): CA 60.100 60.100 59.142 0.958
RESID 71 (Q): CB 27.900 27.900 28.329 -0.429
RESID 71 (Q): H 8.273 8.273 8.309 -0.036
RESID 72 (E): N 119.971 119.971 120.021 -0.050
RESID 72 (E): C 179.001 179.001 178.746 0.255
RESID 72 (E): CA 58.700 58.700 58.819 -0.119
RESID 72 (E): H 8.631 8.631 7.894 0.737
RESID 73 (Y): N 120.475 120.475 121.586 -1.111
RESID 73 (Y): C 180.040 180.040 177.334 2.706
RESID 73 (Y): H 7.721 7.721 7.861 -0.140
RESID 74 (V): N 119.604 119.604 118.773 0.831
RESID 74 (V): C 177.821 177.821 177.815 0.006
RESID 74 (V): CA 60.200 60.200 66.969 -6.769
RESID 74 (V): CB 33.800 33.800 31.217 2.583
RESID 74 (V): H 8.147 8.147 7.822 0.325
RESID 75 (T): N 124.638 124.638 117.351 7.287
RESID 75 (T): C 179.971 179.971 176.500 3.471
RESID 75 (T): CA 60.600 60.600 66.213 -5.613
RESID 75 (T): H 7.714 7.714 7.463 0.251
RESID 76 (F): N 116.963 116.963 122.884 -5.921
RESID 76 (F): C 177.695 177.695 176.691 1.004
RESID 76 (F): CA 60.000 60.000 60.723 -0.723
RESID 76 (F): H 7.864 7.864 7.534 0.330
RESID 77 (L): N 117.568 117.568 118.593 -1.025
RESID 77 (L): C 180.668 180.668 178.766 1.902
RESID 77 (L): CA 57.800 57.800 57.267 0.533
RESID 77 (L): H 7.913 7.913 7.890 0.023
RESID 78 (G): N 104.257 104.257 106.189 -1.932
RESID 78 (G): C 176.062 176.062 175.283 0.779
RESID 78 (G): CA 47.600 47.600 46.994 0.606
RESID 78 (G): H 8.057 8.057 8.443 -0.386
RESID 79 (A): N 124.122 124.122 124.907 -0.785
RESID 79 (A): C 182.313 182.313 179.207 3.106
RESID 79 (A): CA 55.100 55.100 54.855 0.245
RESID 79 (A): H 7.804 7.804 7.714 0.090
RESID 80 (L): N 117.976 117.976 118.962 -0.986
RESID 80 (L): C 178.389 178.389 179.014 -0.625
RESID 80 (L): CA 57.400 57.400 57.622 -0.222
RESID 80 (L): H 8.045 8.045 7.914 0.131
RESID 81 (A): N 121.199 121.199 122.220 -1.021
RESID 81 (A): C 181.617 181.617 179.696 1.921
RESID 81 (A): CA 55.300 55.300 55.194 0.106
RESID 81 (A): H 8.152 8.152 8.018 0.134
RESID 82 (L): N 117.392 117.392 119.272 -1.880
RESID 82 (L): C 180.828 180.828 179.076 1.752
RESID 82 (L): CA 58.800 58.800 57.837 0.963
RESID 82 (L): H 7.238 7.238 7.957 -0.719
RESID 83 (I): N 124.342 124.342 120.228 4.114
RESID 83 (I): C 177.495 177.495 178.556 -1.061
RESID 83 (I): CA 60.500 60.500 65.689 -5.189
RESID 83 (I): H 8.726 8.726 7.826 0.900
RESID 84 (Y): N 120.026 120.026 118.265 1.761
RESID 84 (Y): C 177.236 177.236 178.089 -0.853
RESID 84 (Y): CA 56.900 56.900 62.343 -5.443
RESID 84 (Y): H 8.241 8.241 8.009 0.232
RESID 85 (N): N 117.125 117.125 117.346 -0.221
RESID 85 (N): C 175.508 175.508 177.626 -2.118
RESID 85 (N): CA 56.600 56.600 56.293 0.307
RESID 85 (N): H 7.681 7.681 8.283 -0.602
RESID 86 (E): N 119.756 119.756 120.218 -0.462
RESID 86 (E): C 177.821 177.821 178.745 -0.924
RESID 86 (E): H 8.790 8.790 8.349 0.441
RESID 87 (A): N 112.780 112.780 122.397 -9.617
RESID 87 (A): H 8.241 8.241 7.597 0.644
RESID 88 (L): N 118.627 118.627 117.110 1.517
RESID 88 (L): CA 57.900 57.900 56.808 1.092
RESID 88 (L): H 8.384 8.384 7.585 0.799
RESID 89 (K): N 118.552 118.552 117.341 1.211
RESID 89 (K): C 177.332 177.332 177.426 -0.094
RESID 89 (K): CA 56.900 56.900 57.402 -0.502
RESID 89 (K): H 7.854 7.854 7.520 0.334
N HA C CA CB H
RESID 4 (P): ----- ----- 1.982 0.489 ----- -----
RESID 5 (L): 1.704 ----- 0.850 0.308 ----- 1.336
RESID 6 (D): 0.309 ----- 3.397 0.052 ----- -0.133
RESID 7 (Q): -0.853 ----- 1.561 0.416 ----- -0.249
RESID 8 (A): 0.493 ----- ----- 0.231 ----- 0.130
RESID 9 (I): ----- ----- 0.823 1.786 ----- -----
RESID 10 (G): -2.927 ----- 1.838 0.147 ----- -0.288
RESID 11 (L): 1.726 ----- -0.199 0.291 ----- -0.018
RESID 12 (L): 2.557 ----- 2.779 1.013 ----- 0.012
RESID 13 (V): 0.560 ----- -0.161 1.593 ----- -0.277
RESID 14 (A): -0.414 ----- -4.699 0.171 ----- 0.297
RESID 15 (I): -0.620 ----- 0.458 -0.531 ----- 0.792
RESID 16 (F): -0.975 ----- ----- ----- ----- -0.429
RESID 17 (H): ----- ----- 0.609 -4.220 0.389 -----
RESID 18 (K): 2.496 ----- 1.887 -0.581 7.777 0.882
RESID 19 (Y): 4.623 ----- 0.637 -4.541 ----- 1.157
RESID 20 (S): 2.999 ----- 1.910 -3.737 -0.730 -0.484
RESID 21 (G): 3.245 ----- -0.227 0.786 ----- 0.171
RESID 22 (R): 2.795 ----- 1.473 1.771 -0.349 -0.338
RESID 23 (E): 0.057 ----- 1.058 -1.009 0.944 0.890
RESID 24 (G): 3.198 ----- 0.439 0.557 ----- 0.585
RESID 25 (D): 4.520 ----- 0.315 1.169 ----- -0.198
RESID 26 (K): -3.870 ----- ----- -0.497 5.293 0.501
RESID 27 (H): -0.523 ----- 0.939 0.537 -0.663 0.271
RESID 28 (T): -4.064 ----- 1.119 -0.137 ----- -0.169
RESID 29 (L): 0.258 ----- 3.467 1.709 -1.032 0.624
RESID 30 (S): 10.362 ----- 2.072 -0.189 ----- -0.180
RESID 31 (K): -3.748 ----- ----- -1.718 ----- 0.780
RESID 32 (K): ----- ----- 1.827 0.273 ----- -----
RESID 33 (E): 0.320 ----- 0.435 0.071 ----- -0.327
RESID 34 (L): -3.332 ----- 1.502 0.513 ----- -0.800
RESID 35 (K): -3.005 ----- ----- 0.655 -0.128 -0.162
RESID 36 (E): -1.997 ----- -0.711 0.486 -0.321 0.091
RESID 37 (L): 0.690 ----- -1.773 1.956 1.047 -0.264
RESID 38 (I): -0.534 ----- 0.002 0.015 ----- 0.248
RESID 39 (Q): -3.701 ----- 2.218 0.801 ----- -0.002
RESID 40 (K): -1.962 ----- 2.448 -0.131 ----- 0.581
RESID 41 (E): -3.986 ----- 1.779 -0.123 ----- 0.181
RESID 42 (L): -3.897 ----- 1.310 -0.927 ----- -0.400
RESID 43 (T): 2.484 ----- 4.664 0.847 ----- 1.094
RESID 44 (I): -2.991 ----- 1.041 2.835 0.534 0.261
RESID 45 (G): -1.869 ----- 0.185 -0.357 ----- -0.590
RESID 46 (S): -0.807 ----- 0.554 -0.289 ----- -0.489
RESID 47 (K): -0.142 ----- 1.340 -0.041 0.057 0.130
RESID 48 (L): -1.507 ----- 1.098 0.083 ----- -0.294
RESID 49 (Q): 0.455 ----- 2.418 -0.225 ----- -0.437
RESID 50 (D): -4.154 ----- 0.226 1.594 ----- -1.283
RESID 51 (A): -5.215 ----- 1.745 2.674 ----- -0.798
RESID 52 (E): 0.187 ----- 1.445 0.305 ----- 0.999
RESID 53 (I): -0.312 ----- ----- -6.305 ----- -0.204
RESID 54 (A): ----- ----- 2.197 0.285 ----- -----
RESID 55 (R): -0.817 ----- 1.314 -0.076 ----- -0.391
RESID 56 (L): -1.397 ----- 1.461 -0.078 ----- -0.604
RESID 57 (M): -0.870 ----- 0.514 ----- ----- 0.008
RESID 58 (E): -2.869 ----- 0.281 -0.188 1.847 -0.481
RESID 59 (D): -1.685 ----- ----- 0.243 ----- 0.582
RESID 60 (L): -1.002 ----- 1.651 -0.798 ----- 0.400
RESID 61 (D): 0.647 ----- 1.894 -0.830 -1.341 -0.077
RESID 62 (R): -1.063 ----- 0.681 0.963 -0.012 -0.830
RESID 63 (N): -4.332 ----- 0.785 -1.383 -1.792 -0.102
RESID 64 (K): -4.136 ----- 1.286 2.376 ----- -0.732
RESID 65 (D): -2.214 ----- 1.625 -1.206 ----- -0.093
RESID 66 (Q): 0.536 ----- 1.290 -0.183 -0.456 1.733
RESID 67 (E): 0.490 ----- 0.856 -0.354 0.416 0.012
RESID 68 (V): -0.302 ----- 1.680 -0.423 1.236 0.882
RESID 69 (N): 0.379 ----- -0.779 -1.460 ----- 0.862
RESID 70 (F): -0.040 ----- 0.390 1.409 ----- 0.082
RESID 71 (Q): 0.215 ----- 1.951 0.958 -0.429 -0.036
RESID 72 (E): -0.050 ----- 0.255 -0.119 ----- 0.737
RESID 73 (Y): -1.111 ----- 2.706 ----- ----- -0.140
RESID 74 (V): 0.831 ----- 0.006 -6.769 2.583 0.325
RESID 75 (T): 7.287 ----- 3.471 -5.613 ----- 0.251
RESID 76 (F): -5.921 ----- 1.004 -0.723 ----- 0.330
RESID 77 (L): -1.025 ----- 1.902 0.533 ----- 0.023
RESID 78 (G): -1.932 ----- 0.779 0.606 ----- -0.386
RESID 79 (A): -0.785 ----- 3.106 0.245 ----- 0.090
RESID 80 (L): -0.986 ----- -0.625 -0.222 ----- 0.131
RESID 81 (A): -1.021 ----- 1.921 0.106 ----- 0.134
RESID 82 (L): -1.880 ----- 1.752 0.963 ----- -0.719
RESID 83 (I): 4.114 ----- -1.061 -5.189 ----- 0.900
RESID 84 (Y): 1.761 ----- -0.853 -5.443 ----- 0.232
RESID 85 (N): -0.221 ----- -2.118 0.307 ----- -0.602
RESID 86 (E): -0.462 ----- -0.924 ----- ----- 0.441
RESID 87 (A): -9.617 ----- ----- ----- ----- 0.644
RESID 88 (L): 1.517 ----- ----- 1.092 ----- 0.799
RESID 89 (K): 1.211 ----- -0.094 -0.502 ----- 0.334
DATA CS_STAT_INFO N RMS: 2.998 ppm Count: 92 Average Difference: 0.430 +/- 2.983 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.689 ppm Count: 79 Average Difference: -0.992 +/- 1.375 ppm
DATA CS_STAT_INFO CA RMS: 1.912 ppm Count: 88 Average Difference: 0.314 +/- 1.897 ppm
DATA CS_STAT_INFO CB RMS: 2.240 ppm Count: 22 Average Difference: -0.676 +/- 2.186 ppm
DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 92 Average Difference: -0.128 +/- 0.559 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 116.905 1.722
RESID 3 (S): H 8.384 8.384 8.583 -0.199
RESID 4 (P): C 180.814 180.814 178.837 1.977
RESID 4 (P): CA 66.500 66.500 66.004 0.496
RESID 5 (L): N 119.501 119.501 117.792 1.709
RESID 5 (L): C 179.272 179.272 178.420 0.852
RESID 5 (L): CA 58.600 58.600 58.290 0.310
RESID 5 (L): H 9.386 9.386 8.051 1.335
RESID 6 (D): N 119.191 119.191 118.892 0.299
RESID 6 (D): C 182.313 182.313 178.915 3.398
RESID 6 (D): CA 58.000 58.000 57.946 0.054
RESID 6 (D): H 7.912 7.912 8.042 -0.130
RESID 7 (Q): N 117.979 117.979 118.827 -0.848
RESID 7 (Q): C 179.998 179.998 178.435 1.563
RESID 7 (Q): CA 58.900 58.900 58.481 0.419
RESID 7 (Q): H 8.065 8.065 8.316 -0.251
RESID 8 (A): N 124.008 124.008 123.523 0.485
RESID 8 (A): CA 55.500 55.500 55.270 0.230
RESID 8 (A): H 8.159 8.159 8.029 0.130
RESID 9 (I): C 179.258 179.258 178.430 0.828
RESID 9 (I): CA 64.900 64.900 63.112 1.788
RESID 10 (G): N 105.447 105.447 108.365 -2.918
RESID 10 (G): C 177.984 177.984 176.138 1.846
RESID 10 (G): CA 47.300 47.300 47.147 0.153
RESID 10 (G): H 8.062 8.062 8.349 -0.287
RESID 11 (L): N 124.755 124.755 123.023 1.732
RESID 11 (L): C 178.346 178.346 178.538 -0.192
RESID 11 (L): CA 58.000 58.000 57.705 0.295
RESID 11 (L): H 8.067 8.067 8.078 -0.011
RESID 12 (L): N 121.609 121.609 118.967 2.642
RESID 12 (L): C 182.560 182.560 179.707 2.853
RESID 12 (L): CA 59.000 59.000 58.008 0.992
RESID 12 (L): H 7.997 7.997 7.975 0.022
RESID 13 (V): N 119.951 119.951 119.372 0.579
RESID 13 (V): C 178.016 178.016 178.167 -0.151
RESID 13 (V): CA 67.100 67.100 65.468 1.632
RESID 13 (V): H 8.087 8.087 8.347 -0.260
RESID 14 (A): N 122.867 122.867 123.279 -0.412
RESID 14 (A): C 175.380 175.380 180.079 -4.699
RESID 14 (A): CA 55.600 55.600 55.425 0.174
RESID 14 (A): H 8.363 8.363 8.060 0.303
RESID 15 (I): N 118.496 118.496 119.111 -0.615
RESID 15 (I): C 178.058 178.058 177.622 0.436
RESID 15 (I): CA 64.800 64.800 65.331 -0.531
RESID 15 (I): H 8.787 8.787 7.996 0.791
RESID 16 (F): N 119.259 119.259 120.268 -1.009
RESID 16 (F): H 7.171 7.171 7.640 -0.469
RESID 17 (H): C 178.660 178.660 178.049 0.611
RESID 17 (H): CA 54.800 54.800 59.016 -4.216
RESID 17 (H): CB 30.000 30.000 29.612 0.388
RESID 18 (K): N 122.924 122.924 120.435 2.489
RESID 18 (K): C 180.221 180.221 178.331 1.890
RESID 18 (K): CA 58.800 58.800 59.379 -0.579
RESID 18 (K): CB 40.200 40.200 32.423 7.777
RESID 18 (K): H 8.880 8.880 8.001 0.879
RESID 19 (Y): N 120.227 120.227 115.607 4.620
RESID 19 (Y): C 178.435 178.435 177.790 0.645
RESID 19 (Y): CA 55.300 55.300 59.839 -4.539
RESID 19 (Y): H 8.879 8.879 7.722 1.157
RESID 20 (S): N 119.760 119.760 116.781 2.979
RESID 20 (S): C 178.376 178.376 176.487 1.889
RESID 20 (S): CA 56.900 56.900 60.624 -3.724
RESID 20 (S): CB 61.700 61.700 62.415 -0.715
RESID 20 (S): H 7.557 7.557 8.045 -0.488
RESID 21 (G): N 111.202 111.202 107.991 3.211
RESID 21 (G): C 174.862 174.862 175.085 -0.223
RESID 21 (G): CA 45.600 45.600 44.818 0.782
RESID 21 (G): H 7.696 7.696 7.524 0.172
RESID 22 (R): N 122.200 122.200 119.407 2.793
RESID 22 (R): C 178.336 178.336 176.863 1.473
RESID 22 (R): CA 59.500 59.500 57.724 1.776
RESID 22 (R): CB 30.500 30.500 30.849 -0.349
RESID 22 (R): H 7.311 7.311 7.650 -0.339
RESID 23 (E): N 115.984 115.984 115.900 0.084
RESID 23 (E): C 177.129 177.129 176.067 1.062
RESID 23 (E): CA 54.300 54.300 55.294 -0.994
RESID 23 (E): CB 33.200 33.200 32.262 0.938
RESID 23 (E): H 9.488 9.488 8.538 0.950
RESID 24 (G): N 114.031 114.031 110.915 3.116
RESID 24 (G): C 174.499 174.499 174.053 0.446
RESID 24 (G): CA 45.900 45.900 45.355 0.545
RESID 24 (G): H 9.048 9.048 8.465 0.583
RESID 25 (D): N 125.634 125.634 121.127 4.507
RESID 25 (D): C 177.998 177.998 177.679 0.319
RESID 25 (D): CA 55.000 55.000 53.805 1.195
RESID 25 (D): H 8.249 8.249 8.454 -0.205
RESID 26 (K): N 121.469 121.469 125.333 -3.864
RESID 26 (K): CA 57.600 57.600 58.087 -0.487
RESID 26 (K): CB 37.800 37.800 32.510 5.290
RESID 26 (K): H 9.043 9.043 8.539 0.504
RESID 27 (H): N 112.780 112.780 113.216 -0.436
RESID 27 (H): C 175.067 175.067 174.197 0.870
RESID 27 (H): CA 55.300 55.300 54.757 0.543
RESID 27 (H): CB 30.300 30.300 30.969 -0.669
RESID 27 (H): H 8.241 8.241 7.961 0.280
RESID 28 (T): N 106.447 106.447 110.414 -3.967
RESID 28 (T): C 174.469 174.469 173.324 1.145
RESID 28 (T): CA 60.000 60.000 60.167 -0.168
RESID 28 (T): H 7.248 7.248 7.407 -0.159
RESID 29 (L): N 125.037 125.037 124.836 0.201
RESID 29 (L): C 180.751 180.751 177.158 3.593
RESID 29 (L): CA 55.200 55.200 53.504 1.696
RESID 29 (L): CB 41.800 41.800 42.868 -1.068
RESID 29 (L): H 9.421 9.421 8.749 0.672
RESID 30 (S): N 131.373 131.373 120.847 10.526
RESID 30 (S): C 177.946 177.946 176.011 1.935
RESID 30 (S): CA 57.900 57.900 58.239 -0.339
RESID 30 (S): H 9.312 9.312 9.494 -0.182
RESID 31 (K): N 117.689 117.689 121.351 -3.662
RESID 31 (K): CA 57.800 57.800 59.465 -1.665
RESID 31 (K): H 9.659 9.659 8.915 0.744
RESID 32 (K): C 180.677 180.677 178.850 1.827
RESID 32 (K): CA 59.800 59.800 59.530 0.270
RESID 33 (E): N 120.336 120.336 120.016 0.320
RESID 33 (E): C 179.654 179.654 179.217 0.437
RESID 33 (E): CA 59.300 59.300 59.227 0.073
RESID 33 (E): H 7.608 7.608 7.934 -0.326
RESID 34 (L): N 117.303 117.303 120.629 -3.326
RESID 34 (L): C 179.420 179.420 177.925 1.495
RESID 34 (L): CA 58.200 58.200 57.690 0.510
RESID 34 (L): H 7.659 7.659 8.457 -0.798
RESID 35 (K): N 116.520 116.520 119.532 -3.012
RESID 35 (K): CA 60.700 60.700 60.048 0.652
RESID 35 (K): CB 32.000 32.000 32.127 -0.127
RESID 35 (K): H 7.731 7.731 7.897 -0.167
RESID 36 (E): N 118.365 118.365 120.359 -1.994
RESID 36 (E): C 177.868 177.868 178.579 -0.711
RESID 36 (E): CA 59.700 59.700 59.208 0.492
RESID 36 (E): CB 29.300 29.300 29.611 -0.311
RESID 36 (E): H 7.871 7.871 7.778 0.093
RESID 37 (L): N 121.068 121.068 120.391 0.677
RESID 37 (L): C 176.731 176.731 178.516 -1.785
RESID 37 (L): CA 59.500 59.500 57.590 1.909
RESID 37 (L): CB 42.700 42.700 41.690 1.010
RESID 37 (L): H 7.513 7.513 7.787 -0.274
RESID 38 (I): N 117.867 117.867 118.410 -0.543
RESID 38 (I): C 178.658 178.658 178.653 0.005
RESID 38 (I): CA 65.300 65.300 65.281 0.019
RESID 38 (I): H 8.206 8.206 7.967 0.239
RESID 39 (Q): N 114.147 114.147 117.845 -3.698
RESID 39 (Q): C 180.003 180.003 177.782 2.221
RESID 39 (Q): CA 59.500 59.500 58.697 0.804
RESID 39 (Q): H 8.238 8.238 8.238 0.000
RESID 40 (K): N 115.051 115.051 117.001 -1.950
RESID 40 (K): C 180.483 180.483 178.029 2.454
RESID 40 (K): CA 57.500 57.500 57.621 -0.121
RESID 40 (K): H 8.298 8.298 7.713 0.585
RESID 41 (E): N 112.448 112.448 116.425 -3.977
RESID 41 (E): C 178.252 178.252 176.468 1.784
RESID 41 (E): CA 55.700 55.700 55.819 -0.119
RESID 41 (E): H 8.328 8.328 8.147 0.181
RESID 42 (L): N 118.693 118.693 122.596 -3.903
RESID 42 (L): C 179.377 179.377 178.070 1.307
RESID 42 (L): CA 53.300 53.300 54.235 -0.935
RESID 42 (L): H 7.361 7.361 7.763 -0.402
RESID 43 (T): N 125.535 125.535 122.617 2.918
RESID 43 (T): C 180.403 180.403 175.360 5.043
RESID 43 (T): CA 67.300 67.300 66.215 1.085
RESID 43 (T): H 9.926 9.926 8.753 1.173
RESID 44 (I): N 116.467 116.467 119.177 -2.710
RESID 44 (I): C 178.107 178.107 177.301 0.806
RESID 44 (I): CA 62.400 62.400 59.763 2.637
RESID 44 (I): CB 38.300 38.300 37.822 0.478
RESID 44 (I): H 8.214 8.214 7.847 0.367
RESID 45 (G): N 108.241 108.241 110.120 -1.879
RESID 45 (G): C 176.355 176.355 176.168 0.187
RESID 45 (G): CA 47.400 47.400 47.762 -0.362
RESID 45 (G): H 7.750 7.750 8.342 -0.592
RESID 46 (S): N 113.635 113.635 114.466 -0.831
RESID 46 (S): C 176.007 176.007 175.457 0.550
RESID 46 (S): CA 60.100 60.100 60.381 -0.281
RESID 46 (S): H 7.847 7.847 8.335 -0.488
RESID 47 (K): N 119.437 119.437 119.573 -0.136
RESID 47 (K): C 178.100 178.100 176.761 1.339
RESID 47 (K): CA 56.000 56.000 56.041 -0.041
RESID 47 (K): CB 33.400 33.400 33.342 0.059
RESID 47 (K): H 7.709 7.709 7.579 0.130
RESID 48 (L): N 120.169 120.169 121.677 -1.508
RESID 48 (L): C 178.009 178.009 176.910 1.099
RESID 48 (L): CA 55.000 55.000 54.916 0.084
RESID 48 (L): H 7.139 7.139 7.431 -0.292
RESID 49 (Q): N 121.739 121.739 121.291 0.448
RESID 49 (Q): C 179.051 179.051 176.632 2.419
RESID 49 (Q): CA 55.800 55.800 56.026 -0.226
RESID 49 (Q): H 7.917 7.917 8.354 -0.437
RESID 50 (D): N 119.121 119.121 123.280 -4.159
RESID 50 (D): C 178.335 178.335 178.106 0.229
RESID 50 (D): CA 59.300 59.300 57.704 1.596
RESID 50 (D): H 7.597 7.597 8.879 -1.282
RESID 51 (A): N 116.624 116.624 121.837 -5.213
RESID 51 (A): C 181.587 181.587 179.841 1.746
RESID 51 (A): CA 57.700 57.700 55.024 2.676
RESID 51 (A): H 7.560 7.560 8.357 -0.797
RESID 52 (E): N 118.931 118.931 118.744 0.187
RESID 52 (E): C 180.495 180.495 179.046 1.449
RESID 52 (E): CA 58.900 58.900 58.595 0.305
RESID 52 (E): H 8.511 8.511 7.510 1.001
RESID 53 (I): N 120.400 120.400 120.707 -0.307
RESID 53 (I): CA 59.000 59.000 65.299 -6.299
RESID 53 (I): H 7.905 7.905 8.108 -0.203
RESID 54 (A): C 181.477 181.477 179.280 2.197
RESID 54 (A): CA 55.600 55.600 55.314 0.286
RESID 55 (R): N 118.315 118.315 119.126 -0.811
RESID 55 (R): C 179.468 179.468 178.152 1.316
RESID 55 (R): CA 59.100 59.100 59.174 -0.074
RESID 55 (R): H 7.448 7.448 7.835 -0.387
RESID 56 (L): N 120.310 120.310 121.697 -1.387
RESID 56 (L): C 179.984 179.984 178.520 1.464
RESID 56 (L): CA 58.000 58.000 58.068 -0.068
RESID 56 (L): H 7.672 7.672 8.271 -0.599
RESID 57 (M): N 115.780 115.780 116.626 -0.846
RESID 57 (M): C 179.083 179.083 178.586 0.497
RESID 57 (M): H 8.354 8.354 8.334 0.020
RESID 58 (E): N 117.826 117.826 120.628 -2.802
RESID 58 (E): C 179.161 179.161 178.872 0.289
RESID 58 (E): CA 59.300 59.300 59.485 -0.185
RESID 58 (E): CB 31.100 31.100 29.260 1.840
RESID 58 (E): H 7.620 7.620 8.089 -0.469
RESID 59 (D): N 117.801 117.801 119.599 -1.798
RESID 59 (D): CA 57.200 57.200 56.997 0.203
RESID 59 (D): H 8.693 8.693 8.123 0.570
RESID 60 (L): N 117.370 117.370 118.415 -1.045
RESID 60 (L): C 179.216 179.216 177.397 1.819
RESID 60 (L): CA 56.200 56.200 56.918 -0.718
RESID 60 (L): H 8.159 8.159 7.760 0.399
RESID 61 (D): N 117.835 117.835 117.008 0.827
RESID 61 (D): C 178.473 178.473 176.477 1.996
RESID 61 (D): CA 52.800 52.800 53.817 -1.017
RESID 61 (D): CB 39.100 39.100 40.633 -1.533
RESID 61 (D): H 7.559 7.559 7.608 -0.049
RESID 62 (R): N 125.783 125.783 127.071 -1.288
RESID 62 (R): C 178.519 178.519 177.817 0.702
RESID 62 (R): CA 58.500 58.500 57.247 1.253
RESID 62 (R): CB 30.200 30.200 30.373 -0.173
RESID 62 (R): H 7.839 7.839 8.585 -0.746
RESID 63 (N): N 112.348 112.348 116.946 -4.598
RESID 63 (N): C 175.597 175.597 174.914 0.683
RESID 63 (N): CA 51.900 51.900 53.238 -1.338
RESID 63 (N): CB 36.700 36.700 38.562 -1.862
RESID 63 (N): H 7.899 7.899 8.136 -0.237
RESID 64 (K): N 114.407 114.407 118.069 -3.662
RESID 64 (K): C 176.731 176.731 175.396 1.335
RESID 64 (K): CA 59.500 59.500 57.151 2.349
RESID 64 (K): H 7.485 7.485 8.417 -0.932
RESID 65 (D): N 117.880 117.880 120.407 -2.527
RESID 65 (D): C 177.981 177.981 176.303 1.678
RESID 65 (D): CA 52.900 52.900 54.137 -1.237
RESID 65 (D): H 8.184 8.184 8.317 -0.133
RESID 66 (Q): N 114.037 114.037 113.760 0.277
RESID 66 (Q): C 175.374 175.374 174.234 1.140
RESID 66 (Q): CA 57.900 57.900 58.043 -0.143
RESID 66 (Q): CB 26.200 26.200 26.801 -0.601
RESID 66 (Q): H 9.917 9.917 8.159 1.758
RESID 67 (E): N 117.611 117.611 117.136 0.475
RESID 67 (E): C 176.826 176.826 176.038 0.788
RESID 67 (E): CA 54.000 54.000 54.348 -0.348
RESID 67 (E): CB 33.100 33.100 32.593 0.507
RESID 67 (E): H 7.800 7.800 7.817 -0.017
RESID 68 (V): N 126.064 126.064 126.334 -0.270
RESID 68 (V): C 177.398 177.398 175.647 1.751
RESID 68 (V): CA 61.100 61.100 61.436 -0.336
RESID 68 (V): CB 33.300 33.300 32.029 1.271
RESID 68 (V): H 9.656 9.656 8.786 0.870
RESID 69 (N): N 127.002 127.002 126.603 0.399
RESID 69 (N): C 175.438 175.438 176.130 -0.692
RESID 69 (N): CA 51.200 51.200 52.774 -1.574
RESID 69 (N): H 9.036 9.036 8.292 0.744
RESID 70 (F): N 119.437 119.437 119.426 0.011
RESID 70 (F): C 177.652 177.652 177.302 0.350
RESID 70 (F): CA 63.300 63.300 61.939 1.361
RESID 70 (F): H 9.055 9.055 9.013 0.042
RESID 71 (Q): N 117.576 117.576 117.394 0.182
RESID 71 (Q): C 180.488 180.488 178.526 1.962
RESID 71 (Q): CA 60.100 60.100 59.118 0.982
RESID 71 (Q): CB 27.900 27.900 28.357 -0.457
RESID 71 (Q): H 8.273 8.273 8.320 -0.047
RESID 72 (E): N 119.971 119.971 120.257 -0.286
RESID 72 (E): C 179.001 179.001 178.792 0.209
RESID 72 (E): CA 58.700 58.700 58.784 -0.084
RESID 72 (E): H 8.631 8.631 7.900 0.731
RESID 73 (Y): N 120.475 120.475 121.462 -0.987
RESID 73 (Y): C 180.040 180.040 177.343 2.697
RESID 73 (Y): H 7.721 7.721 7.925 -0.204
RESID 74 (V): N 119.604 119.604 118.685 0.919
RESID 74 (V): C 177.821 177.821 177.751 0.070
RESID 74 (V): CA 60.200 60.200 66.959 -6.759
RESID 74 (V): CB 33.800 33.800 31.201 2.599
RESID 74 (V): H 8.147 8.147 7.819 0.328
RESID 75 (T): N 124.638 124.638 117.371 7.267
RESID 75 (T): C 179.971 179.971 176.497 3.474
RESID 75 (T): CA 60.600 60.600 66.257 -5.657
RESID 75 (T): H 7.714 7.714 7.463 0.251
RESID 76 (F): N 116.963 116.963 122.620 -5.657
RESID 76 (F): C 177.695 177.695 176.686 1.009
RESID 76 (F): CA 60.000 60.000 60.710 -0.710
RESID 76 (F): H 7.864 7.864 7.448 0.416
RESID 77 (L): N 117.568 117.568 118.721 -1.153
RESID 77 (L): C 180.668 180.668 178.764 1.904
RESID 77 (L): CA 57.800 57.800 57.235 0.565
RESID 77 (L): H 7.913 7.913 7.577 0.336
RESID 78 (G): N 104.257 104.257 106.218 -1.961
RESID 78 (G): C 176.062 176.062 175.291 0.771
RESID 78 (G): CA 47.600 47.600 47.007 0.593
RESID 78 (G): H 8.057 8.057 8.593 -0.536
RESID 79 (A): N 124.122 124.122 124.953 -0.831
RESID 79 (A): C 182.313 182.313 179.196 3.117
RESID 79 (A): CA 55.100 55.100 54.850 0.250
RESID 79 (A): H 7.804 7.804 7.738 0.066
RESID 80 (L): N 117.976 117.976 118.967 -0.991
RESID 80 (L): C 178.389 178.389 179.014 -0.625
RESID 80 (L): CA 57.400 57.400 57.625 -0.225
RESID 80 (L): H 8.045 8.045 7.915 0.130
RESID 81 (A): N 121.199 121.199 122.210 -1.011
RESID 81 (A): C 181.617 181.617 179.696 1.921
RESID 81 (A): CA 55.300 55.300 55.193 0.107
RESID 81 (A): H 8.152 8.152 8.018 0.134
RESID 82 (L): N 117.392 117.392 119.275 -1.883
RESID 82 (L): C 180.828 180.828 179.079 1.749
RESID 82 (L): CA 58.800 58.800 57.836 0.964
RESID 82 (L): H 7.238 7.238 7.958 -0.720
RESID 83 (I): N 124.342 124.342 120.135 4.207
RESID 83 (I): C 177.495 177.495 178.277 -0.782
RESID 83 (I): CA 60.500 60.500 65.890 -5.390
RESID 83 (I): H 8.726 8.726 7.792 0.934
RESID 84 (Y): N 120.026 120.026 118.263 1.763
RESID 84 (Y): C 177.236 177.236 178.089 -0.853
RESID 84 (Y): CA 56.900 56.900 62.341 -5.441
RESID 84 (Y): H 8.241 8.241 8.012 0.229
RESID 85 (N): N 117.125 117.125 117.343 -0.218
RESID 85 (N): C 175.508 175.508 177.628 -2.120
RESID 85 (N): CA 56.600 56.600 56.292 0.308
RESID 85 (N): H 7.681 7.681 8.284 -0.603
RESID 86 (E): N 119.756 119.756 120.423 -0.667
RESID 86 (E): C 177.821 177.821 178.742 -0.921
RESID 86 (E): H 8.790 8.790 8.351 0.439
RESID 87 (A): N 112.780 112.780 122.444 -9.664
RESID 87 (A): H 8.241 8.241 7.679 0.562
RESID 88 (L): N 118.627 118.627 117.085 1.542
RESID 88 (L): CA 57.900 57.900 56.851 1.049
RESID 88 (L): H 8.384 8.384 7.599 0.785
RESID 89 (K): N 118.552 118.552 117.441 1.111
RESID 89 (K): C 177.332 177.332 177.454 -0.122
RESID 89 (K): CA 56.900 56.900 57.501 -0.601
RESID 89 (K): H 7.854 7.854 7.540 0.314
N HA C CA CB H
RESID 4 (P): ----- ----- 1.977 0.496 ----- -----
RESID 5 (L): 1.709 ----- 0.852 0.310 ----- 1.335
RESID 6 (D): 0.299 ----- 3.398 0.054 ----- -0.130
RESID 7 (Q): -0.848 ----- 1.563 0.419 ----- -0.251
RESID 8 (A): 0.485 ----- ----- 0.230 ----- 0.130
RESID 9 (I): ----- ----- 0.828 1.788 ----- -----
RESID 10 (G): -2.918 ----- 1.846 0.153 ----- -0.287
RESID 11 (L): 1.732 ----- -0.192 0.295 ----- -0.011
RESID 12 (L): 2.642 ----- 2.853 0.992 ----- 0.022
RESID 13 (V): 0.579 ----- -0.151 1.632 ----- -0.260
RESID 14 (A): -0.412 ----- -4.699 0.174 ----- 0.303
RESID 15 (I): -0.615 ----- 0.436 -0.531 ----- 0.791
RESID 16 (F): -1.009 ----- ----- ----- ----- -0.469
RESID 17 (H): ----- ----- 0.611 -4.216 0.388 -----
RESID 18 (K): 2.489 ----- 1.890 -0.579 7.777 0.879
RESID 19 (Y): 4.620 ----- 0.645 -4.539 ----- 1.157
RESID 20 (S): 2.979 ----- 1.889 -3.724 -0.715 -0.488
RESID 21 (G): 3.211 ----- -0.223 0.782 ----- 0.172
RESID 22 (R): 2.793 ----- 1.473 1.776 -0.349 -0.339
RESID 23 (E): 0.084 ----- 1.062 -0.994 0.938 0.950
RESID 24 (G): 3.116 ----- 0.446 0.545 ----- 0.583
RESID 25 (D): 4.507 ----- 0.319 1.195 ----- -0.205
RESID 26 (K): -3.864 ----- ----- -0.487 5.290 0.504
RESID 27 (H): -0.436 ----- 0.870 0.543 -0.669 0.280
RESID 28 (T): -3.967 ----- 1.145 -0.168 ----- -0.159
RESID 29 (L): 0.201 ----- 3.593 1.696 -1.068 0.672
RESID 30 (S): 10.526 ----- 1.935 -0.339 ----- -0.182
RESID 31 (K): -3.662 ----- ----- -1.665 ----- 0.744
RESID 32 (K): ----- ----- 1.827 0.270 ----- -----
RESID 33 (E): 0.320 ----- 0.437 0.073 ----- -0.326
RESID 34 (L): -3.326 ----- 1.495 0.510 ----- -0.798
RESID 35 (K): -3.012 ----- ----- 0.652 -0.127 -0.167
RESID 36 (E): -1.994 ----- -0.711 0.492 -0.311 0.093
RESID 37 (L): 0.677 ----- -1.785 1.909 1.010 -0.274
RESID 38 (I): -0.543 ----- 0.005 0.019 ----- 0.239
RESID 39 (Q): -3.698 ----- 2.221 0.804 ----- 0.000
RESID 40 (K): -1.950 ----- 2.454 -0.121 ----- 0.585
RESID 41 (E): -3.977 ----- 1.784 -0.119 ----- 0.181
RESID 42 (L): -3.903 ----- 1.307 -0.935 ----- -0.402
RESID 43 (T): 2.918 ----- 5.043 1.085 ----- 1.173
RESID 44 (I): -2.710 ----- 0.806 2.637 0.478 0.367
RESID 45 (G): -1.879 ----- 0.187 -0.362 ----- -0.592
RESID 46 (S): -0.831 ----- 0.550 -0.281 ----- -0.488
RESID 47 (K): -0.136 ----- 1.339 -0.041 0.059 0.130
RESID 48 (L): -1.508 ----- 1.099 0.084 ----- -0.292
RESID 49 (Q): 0.448 ----- 2.419 -0.226 ----- -0.437
RESID 50 (D): -4.159 ----- 0.229 1.596 ----- -1.282
RESID 51 (A): -5.213 ----- 1.746 2.676 ----- -0.797
RESID 52 (E): 0.187 ----- 1.449 0.305 ----- 1.001
RESID 53 (I): -0.307 ----- ----- -6.299 ----- -0.203
RESID 54 (A): ----- ----- 2.197 0.286 ----- -----
RESID 55 (R): -0.811 ----- 1.316 -0.074 ----- -0.387
RESID 56 (L): -1.387 ----- 1.464 -0.068 ----- -0.599
RESID 57 (M): -0.846 ----- 0.497 ----- ----- 0.020
RESID 58 (E): -2.802 ----- 0.289 -0.185 1.840 -0.469
RESID 59 (D): -1.798 ----- ----- 0.203 ----- 0.570
RESID 60 (L): -1.045 ----- 1.819 -0.718 ----- 0.399
RESID 61 (D): 0.827 ----- 1.996 -1.017 -1.533 -0.049
RESID 62 (R): -1.288 ----- 0.702 1.253 -0.173 -0.746
RESID 63 (N): -4.598 ----- 0.683 -1.338 -1.862 -0.237
RESID 64 (K): -3.662 ----- 1.335 2.349 ----- -0.932
RESID 65 (D): -2.527 ----- 1.678 -1.237 ----- -0.133
RESID 66 (Q): 0.277 ----- 1.140 -0.143 -0.601 1.758
RESID 67 (E): 0.475 ----- 0.788 -0.348 0.507 -0.017
RESID 68 (V): -0.270 ----- 1.751 -0.336 1.271 0.870
RESID 69 (N): 0.399 ----- -0.692 -1.574 ----- 0.744
RESID 70 (F): 0.011 ----- 0.350 1.361 ----- 0.042
RESID 71 (Q): 0.182 ----- 1.962 0.982 -0.457 -0.047
RESID 72 (E): -0.286 ----- 0.209 -0.084 ----- 0.731
RESID 73 (Y): -0.987 ----- 2.697 ----- ----- -0.204
RESID 74 (V): 0.919 ----- 0.070 -6.759 2.599 0.328
RESID 75 (T): 7.267 ----- 3.474 -5.657 ----- 0.251
RESID 76 (F): -5.657 ----- 1.009 -0.710 ----- 0.416
RESID 77 (L): -1.153 ----- 1.904 0.565 ----- 0.336
RESID 78 (G): -1.961 ----- 0.771 0.593 ----- -0.536
RESID 79 (A): -0.831 ----- 3.117 0.250 ----- 0.066
RESID 80 (L): -0.991 ----- -0.625 -0.225 ----- 0.130
RESID 81 (A): -1.011 ----- 1.921 0.107 ----- 0.134
RESID 82 (L): -1.883 ----- 1.749 0.964 ----- -0.720
RESID 83 (I): 4.207 ----- -0.782 -5.390 ----- 0.934
RESID 84 (Y): 1.763 ----- -0.853 -5.441 ----- 0.229
RESID 85 (N): -0.218 ----- -2.120 0.308 ----- -0.603
RESID 86 (E): -0.667 ----- -0.921 ----- ----- 0.439
RESID 87 (A): -9.664 ----- ----- ----- ----- 0.562
RESID 88 (L): 1.542 ----- ----- 1.049 ----- 0.785
RESID 89 (K): 1.111 ----- -0.122 -0.601 ----- 0.314
DATA CS_STAT_INFO N RMS: 3.006 ppm Count: 92 Average Difference: 0.428 +/- 2.992 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.705 ppm Count: 79 Average Difference: -1.002 +/- 1.388 ppm
DATA CS_STAT_INFO CA RMS: 1.918 ppm Count: 88 Average Difference: 0.315 +/- 1.903 ppm
DATA CS_STAT_INFO CB RMS: 2.251 ppm Count: 22 Average Difference: -0.650 +/- 2.206 ppm
DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 92 Average Difference: -0.124 +/- 0.565 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 116.905 1.722
RESID 3 (S): H 8.384 8.384 8.584 -0.200
RESID 4 (P): C 180.814 180.814 178.834 1.980
RESID 4 (P): CA 66.500 66.500 66.005 0.494
RESID 5 (L): N 119.501 119.501 117.797 1.704
RESID 5 (L): C 179.272 179.272 178.420 0.852
RESID 5 (L): CA 58.600 58.600 58.291 0.309
RESID 5 (L): H 9.386 9.386 8.049 1.337
RESID 6 (D): N 119.191 119.191 118.882 0.309
RESID 6 (D): C 182.313 182.313 178.915 3.398
RESID 6 (D): CA 58.000 58.000 57.947 0.053
RESID 6 (D): H 7.912 7.912 8.044 -0.132
RESID 7 (Q): N 117.979 117.979 118.826 -0.847
RESID 7 (Q): C 179.998 179.998 178.435 1.563
RESID 7 (Q): CA 58.900 58.900 58.482 0.418
RESID 7 (Q): H 8.065 8.065 8.313 -0.248
RESID 8 (A): N 124.008 124.008 123.520 0.488
RESID 8 (A): CA 55.500 55.500 55.268 0.232
RESID 8 (A): H 8.159 8.159 8.027 0.132
RESID 9 (I): C 179.258 179.258 178.433 0.825
RESID 9 (I): CA 64.900 64.900 63.117 1.783
RESID 10 (G): N 105.447 105.447 108.360 -2.913
RESID 10 (G): C 177.984 177.984 176.145 1.839
RESID 10 (G): CA 47.300 47.300 47.150 0.150
RESID 10 (G): H 8.062 8.062 8.348 -0.286
RESID 11 (L): N 124.755 124.755 123.021 1.734
RESID 11 (L): C 178.346 178.346 178.539 -0.193
RESID 11 (L): CA 58.000 58.000 57.704 0.296
RESID 11 (L): H 8.067 8.067 8.079 -0.012
RESID 12 (L): N 121.609 121.609 119.086 2.523
RESID 12 (L): C 182.560 182.560 179.759 2.801
RESID 12 (L): CA 59.000 59.000 58.005 0.995
RESID 12 (L): H 7.997 7.997 7.977 0.020
RESID 13 (V): N 119.951 119.951 119.386 0.565
RESID 13 (V): C 178.016 178.016 178.161 -0.145
RESID 13 (V): CA 67.100 67.100 65.398 1.702
RESID 13 (V): H 8.087 8.087 8.348 -0.261
RESID 14 (A): N 122.867 122.867 123.267 -0.400
RESID 14 (A): C 175.380 175.380 180.083 -4.703
RESID 14 (A): CA 55.600 55.600 55.421 0.179
RESID 14 (A): H 8.363 8.363 8.059 0.304
RESID 15 (I): N 118.496 118.496 119.087 -0.591
RESID 15 (I): C 178.058 178.058 177.646 0.412
RESID 15 (I): CA 64.800 64.800 65.320 -0.520
RESID 15 (I): H 8.787 8.787 7.996 0.791
RESID 16 (F): N 119.259 119.259 120.266 -1.007
RESID 16 (F): H 7.171 7.171 7.620 -0.449
RESID 17 (H): C 178.660 178.660 178.049 0.611
RESID 17 (H): CA 54.800 54.800 59.018 -4.218
RESID 17 (H): CB 30.000 30.000 29.619 0.381
RESID 18 (K): N 122.924 122.924 120.434 2.490
RESID 18 (K): C 180.221 180.221 178.337 1.884
RESID 18 (K): CA 58.800 58.800 59.380 -0.580
RESID 18 (K): CB 40.200 40.200 32.422 7.777
RESID 18 (K): H 8.880 8.880 8.001 0.879
RESID 19 (Y): N 120.227 120.227 115.629 4.598
RESID 19 (Y): C 178.435 178.435 177.760 0.675
RESID 19 (Y): CA 55.300 55.300 59.868 -4.568
RESID 19 (Y): H 8.879 8.879 7.723 1.156
RESID 20 (S): N 119.760 119.760 116.768 2.992
RESID 20 (S): C 178.376 178.376 176.534 1.842
RESID 20 (S): CA 56.900 56.900 60.653 -3.753
RESID 20 (S): CB 61.700 61.700 62.351 -0.651
RESID 20 (S): H 7.557 7.557 8.059 -0.502
RESID 21 (G): N 111.202 111.202 108.040 3.162
RESID 21 (G): C 174.862 174.862 175.077 -0.215
RESID 21 (G): CA 45.600 45.600 44.813 0.786
RESID 21 (G): H 7.696 7.696 7.523 0.173
RESID 22 (R): N 122.200 122.200 119.451 2.749
RESID 22 (R): C 178.336 178.336 176.873 1.463
RESID 22 (R): CA 59.500 59.500 57.731 1.768
RESID 22 (R): CB 30.500 30.500 30.838 -0.338
RESID 22 (R): H 7.311 7.311 7.639 -0.328
RESID 23 (E): N 115.984 115.984 115.910 0.074
RESID 23 (E): C 177.129 177.129 176.077 1.052
RESID 23 (E): CA 54.300 54.300 55.322 -1.022
RESID 23 (E): CB 33.200 33.200 32.211 0.989
RESID 23 (E): H 9.488 9.488 8.244 1.244
RESID 24 (G): N 114.031 114.031 110.971 3.060
RESID 24 (G): C 174.499 174.499 174.017 0.482
RESID 24 (G): CA 45.900 45.900 45.336 0.564
RESID 24 (G): H 9.048 9.048 8.465 0.583
RESID 25 (D): N 125.634 125.634 121.197 4.437
RESID 25 (D): C 177.998 177.998 177.617 0.381
RESID 25 (D): CA 55.000 55.000 53.737 1.263
RESID 25 (D): H 8.249 8.249 8.441 -0.192
RESID 26 (K): N 121.469 121.469 125.432 -3.963
RESID 26 (K): CA 57.600 57.600 58.010 -0.410
RESID 26 (K): CB 37.800 37.800 32.460 5.340
RESID 26 (K): H 9.043 9.043 8.522 0.521
RESID 27 (H): N 112.780 112.780 113.038 -0.258
RESID 27 (H): C 175.067 175.067 174.238 0.829
RESID 27 (H): CA 55.300 55.300 54.998 0.302
RESID 27 (H): CB 30.300 30.300 30.842 -0.542
RESID 27 (H): H 8.241 8.241 7.910 0.331
RESID 28 (T): N 106.447 106.447 110.469 -4.022
RESID 28 (T): C 174.469 174.469 173.333 1.136
RESID 28 (T): CA 60.000 60.000 60.206 -0.206
RESID 28 (T): H 7.248 7.248 7.393 -0.145
RESID 29 (L): N 125.037 125.037 124.836 0.201
RESID 29 (L): C 180.751 180.751 177.034 3.717
RESID 29 (L): CA 55.200 55.200 53.513 1.687
RESID 29 (L): CB 41.800 41.800 42.936 -1.136
RESID 29 (L): H 9.421 9.421 8.943 0.478
RESID 30 (S): N 131.373 131.373 120.749 10.624
RESID 30 (S): C 177.946 177.946 175.985 1.961
RESID 30 (S): CA 57.900 57.900 58.274 -0.374
RESID 30 (S): H 9.312 9.312 9.477 -0.165
RESID 31 (K): N 117.689 117.689 121.351 -3.662
RESID 31 (K): CA 57.800 57.800 59.552 -1.752
RESID 31 (K): H 9.659 9.659 8.906 0.753
RESID 32 (K): C 180.677 180.677 178.852 1.825
RESID 32 (K): CA 59.800 59.800 59.542 0.258
RESID 33 (E): N 120.336 120.336 120.012 0.324
RESID 33 (E): C 179.654 179.654 179.208 0.446
RESID 33 (E): CA 59.300 59.300 59.211 0.089
RESID 33 (E): H 7.608 7.608 7.928 -0.320
RESID 34 (L): N 117.303 117.303 120.630 -3.327
RESID 34 (L): C 179.420 179.420 177.934 1.486
RESID 34 (L): CA 58.200 58.200 57.697 0.503
RESID 34 (L): H 7.659 7.659 8.456 -0.797
RESID 35 (K): N 116.520 116.520 119.529 -3.009
RESID 35 (K): CA 60.700 60.700 60.048 0.652
RESID 35 (K): CB 32.000 32.000 32.128 -0.128
RESID 35 (K): H 7.731 7.731 7.896 -0.165
RESID 36 (E): N 118.365 118.365 120.354 -1.989
RESID 36 (E): C 177.868 177.868 178.579 -0.711
RESID 36 (E): CA 59.700 59.700 59.191 0.508
RESID 36 (E): CB 29.300 29.300 29.575 -0.275
RESID 36 (E): H 7.871 7.871 7.771 0.100
RESID 37 (L): N 121.068 121.068 120.441 0.627
RESID 37 (L): C 176.731 176.731 178.545 -1.814
RESID 37 (L): CA 59.500 59.500 57.716 1.784
RESID 37 (L): CB 42.700 42.700 41.800 0.900
RESID 37 (L): H 7.513 7.513 7.821 -0.308
RESID 38 (I): N 117.867 117.867 118.420 -0.553
RESID 38 (I): C 178.658 178.658 178.653 0.005
RESID 38 (I): CA 65.300 65.300 65.281 0.019
RESID 38 (I): H 8.206 8.206 7.981 0.225
RESID 39 (Q): N 114.147 114.147 117.847 -3.700
RESID 39 (Q): C 180.003 180.003 177.779 2.224
RESID 39 (Q): CA 59.500 59.500 58.693 0.807
RESID 39 (Q): H 8.238 8.238 8.238 -0.000
RESID 40 (K): N 115.051 115.051 116.990 -1.939
RESID 40 (K): C 180.483 180.483 178.015 2.468
RESID 40 (K): CA 57.500 57.500 57.600 -0.100
RESID 40 (K): H 8.298 8.298 7.700 0.598
RESID 41 (E): N 112.448 112.448 116.372 -3.924
RESID 41 (E): C 178.252 178.252 176.443 1.809
RESID 41 (E): CA 55.700 55.700 55.795 -0.095
RESID 41 (E): H 8.328 8.328 8.137 0.191
RESID 42 (L): N 118.693 118.693 122.601 -3.908
RESID 42 (L): C 179.377 179.377 178.067 1.310
RESID 42 (L): CA 53.300 53.300 54.237 -0.937
RESID 42 (L): H 7.361 7.361 7.758 -0.397
RESID 43 (T): N 125.535 125.535 122.618 2.917
RESID 43 (T): C 180.403 180.403 175.356 5.047
RESID 43 (T): CA 67.300 67.300 66.212 1.088
RESID 43 (T): H 9.926 9.926 8.756 1.170
RESID 44 (I): N 116.467 116.467 119.171 -2.704
RESID 44 (I): C 178.107 178.107 177.294 0.813
RESID 44 (I): CA 62.400 62.400 59.755 2.646
RESID 44 (I): CB 38.300 38.300 37.817 0.483
RESID 44 (I): H 8.214 8.214 7.842 0.372
RESID 45 (G): N 108.241 108.241 110.125 -1.884
RESID 45 (G): C 176.355 176.355 176.163 0.192
RESID 45 (G): CA 47.400 47.400 47.761 -0.361
RESID 45 (G): H 7.750 7.750 8.338 -0.588
RESID 46 (S): N 113.635 113.635 114.469 -0.834
RESID 46 (S): C 176.007 176.007 175.456 0.551
RESID 46 (S): CA 60.100 60.100 60.372 -0.272
RESID 46 (S): H 7.847 7.847 8.333 -0.486
RESID 47 (K): N 119.437 119.437 119.572 -0.135
RESID 47 (K): C 178.100 178.100 176.761 1.339
RESID 47 (K): CA 56.000 56.000 56.039 -0.039
RESID 47 (K): CB 33.400 33.400 33.335 0.065
RESID 47 (K): H 7.709 7.709 7.576 0.133
RESID 48 (L): N 120.169 120.169 121.675 -1.506
RESID 48 (L): C 178.009 178.009 176.910 1.099
RESID 48 (L): CA 55.000 55.000 54.916 0.084
RESID 48 (L): H 7.139 7.139 7.429 -0.290
RESID 49 (Q): N 121.739 121.739 121.286 0.453
RESID 49 (Q): C 179.051 179.051 176.632 2.419
RESID 49 (Q): CA 55.800 55.800 56.024 -0.224
RESID 49 (Q): H 7.917 7.917 8.353 -0.436
RESID 50 (D): N 119.121 119.121 123.274 -4.153
RESID 50 (D): C 178.335 178.335 178.106 0.229
RESID 50 (D): CA 59.300 59.300 57.704 1.596
RESID 50 (D): H 7.597 7.597 8.879 -1.282
RESID 51 (A): N 116.624 116.624 121.837 -5.213
RESID 51 (A): C 181.587 181.587 179.842 1.745
RESID 51 (A): CA 57.700 57.700 55.025 2.675
RESID 51 (A): H 7.560 7.560 8.357 -0.797
RESID 52 (E): N 118.931 118.931 118.746 0.185
RESID 52 (E): C 180.495 180.495 179.048 1.447
RESID 52 (E): CA 58.900 58.900 58.596 0.304
RESID 52 (E): H 8.511 8.511 7.510 1.001
RESID 53 (I): N 120.400 120.400 120.708 -0.308
RESID 53 (I): CA 59.000 59.000 65.302 -6.303
RESID 53 (I): H 7.905 7.905 8.108 -0.203
RESID 54 (A): C 181.477 181.477 179.282 2.195
RESID 54 (A): CA 55.600 55.600 55.317 0.283
RESID 55 (R): N 118.315 118.315 119.126 -0.811
RESID 55 (R): C 179.468 179.468 178.155 1.313
RESID 55 (R): CA 59.100 59.100 59.175 -0.076
RESID 55 (R): H 7.448 7.448 7.836 -0.388
RESID 56 (L): N 120.310 120.310 121.697 -1.387
RESID 56 (L): C 179.984 179.984 178.531 1.453
RESID 56 (L): CA 58.000 58.000 58.073 -0.073
RESID 56 (L): H 7.672 7.672 8.273 -0.601
RESID 57 (M): N 115.780 115.780 116.604 -0.824
RESID 57 (M): C 179.083 179.083 178.591 0.492
RESID 57 (M): H 8.354 8.354 8.333 0.021
RESID 58 (E): N 117.826 117.826 120.764 -2.938
RESID 58 (E): C 179.161 179.161 178.919 0.242
RESID 58 (E): CA 59.300 59.300 59.457 -0.157
RESID 58 (E): CB 31.100 31.100 29.251 1.849
RESID 58 (E): H 7.620 7.620 8.134 -0.514
RESID 59 (D): N 117.801 117.801 119.628 -1.827
RESID 59 (D): CA 57.200 57.200 57.004 0.196
RESID 59 (D): H 8.693 8.693 8.120 0.573
RESID 60 (L): N 117.370 117.370 118.541 -1.171
RESID 60 (L): C 179.216 179.216 177.239 1.977
RESID 60 (L): CA 56.200 56.200 57.094 -0.894
RESID 60 (L): H 8.159 8.159 7.747 0.412
RESID 61 (D): N 117.835 117.835 117.132 0.703
RESID 61 (D): C 178.473 178.473 176.638 1.835
RESID 61 (D): CA 52.800 52.800 54.032 -1.232
RESID 61 (D): CB 39.100 39.100 41.052 -1.952
RESID 61 (D): H 7.559 7.559 7.463 0.096
RESID 62 (R): N 125.783 125.783 127.659 -1.876
RESID 62 (R): C 178.519 178.519 177.815 0.704
RESID 62 (R): CA 58.500 58.500 57.273 1.227
RESID 62 (R): CB 30.200 30.200 30.488 -0.288
RESID 62 (R): H 7.839 7.839 9.374 -1.535
RESID 63 (N): N 112.348 112.348 116.955 -4.607
RESID 63 (N): C 175.597 175.597 174.891 0.706
RESID 63 (N): CA 51.900 51.900 53.239 -1.339
RESID 63 (N): CB 36.700 36.700 38.613 -1.913
RESID 63 (N): H 7.899 7.899 7.853 0.046
RESID 64 (K): N 114.407 114.407 118.151 -3.744
RESID 64 (K): C 176.731 176.731 175.305 1.426
RESID 64 (K): CA 59.500 59.500 57.340 2.159
RESID 64 (K): H 7.485 7.485 8.443 -0.958
RESID 65 (D): N 117.880 117.880 120.896 -3.016
RESID 65 (D): C 177.981 177.981 176.156 1.825
RESID 65 (D): CA 52.900 52.900 54.138 -1.238
RESID 65 (D): H 8.184 8.184 8.814 -0.630
RESID 66 (Q): N 114.037 114.037 113.503 0.534
RESID 66 (Q): C 175.374 175.374 174.321 1.053
RESID 66 (Q): CA 57.900 57.900 57.877 0.023
RESID 66 (Q): CB 26.200 26.200 26.386 -0.186
RESID 66 (Q): H 9.917 9.917 8.146 1.771
RESID 67 (E): N 117.611 117.611 117.724 -0.113
RESID 67 (E): C 176.826 176.826 176.056 0.770
RESID 67 (E): CA 54.000 54.000 54.423 -0.423
RESID 67 (E): CB 33.100 33.100 31.862 1.238
RESID 67 (E): H 7.800 7.800 7.774 0.026
RESID 68 (V): N 126.064 126.064 127.643 -1.579
RESID 68 (V): C 177.398 177.398 176.074 1.324
RESID 68 (V): CA 61.100 61.100 62.245 -1.145
RESID 68 (V): CB 33.300 33.300 31.497 1.803
RESID 68 (V): H 9.656 9.656 8.938 0.718
RESID 69 (N): N 127.002 127.002 126.946 0.056
RESID 69 (N): C 175.438 175.438 176.086 -0.648
RESID 69 (N): CA 51.200 51.200 52.615 -1.415
RESID 69 (N): H 9.036 9.036 8.569 0.467
RESID 70 (F): N 119.437 119.437 119.786 -0.349
RESID 70 (F): C 177.652 177.652 177.370 0.282
RESID 70 (F): CA 63.300 63.300 62.116 1.184
RESID 70 (F): H 9.055 9.055 9.032 0.023
RESID 71 (Q): N 117.576 117.576 117.546 0.030
RESID 71 (Q): C 180.488 180.488 178.514 1.974
RESID 71 (Q): CA 60.100 60.100 59.409 0.691
RESID 71 (Q): CB 27.900 27.900 28.084 -0.184
RESID 71 (Q): H 8.273 8.273 8.499 -0.226
RESID 72 (E): N 119.971 119.971 120.120 -0.149
RESID 72 (E): C 179.001 179.001 178.648 0.353
RESID 72 (E): CA 58.700 58.700 58.703 -0.003
RESID 72 (E): H 8.631 8.631 7.836 0.795
RESID 73 (Y): N 120.475 120.475 121.645 -1.170
RESID 73 (Y): C 180.040 180.040 177.225 2.815
RESID 73 (Y): H 7.721 7.721 7.685 0.036
RESID 74 (V): N 119.604 119.604 118.613 0.991
RESID 74 (V): C 177.821 177.821 177.884 -0.063
RESID 74 (V): CA 60.200 60.200 66.946 -6.746
RESID 74 (V): CB 33.800 33.800 31.206 2.594
RESID 74 (V): H 8.147 8.147 7.975 0.172
RESID 75 (T): N 124.638 124.638 117.297 7.341
RESID 75 (T): C 179.971 179.971 176.460 3.511
RESID 75 (T): CA 60.600 60.600 66.642 -6.042
RESID 75 (T): H 7.714 7.714 7.407 0.307
RESID 76 (F): N 116.963 116.963 122.998 -6.035
RESID 76 (F): C 177.695 177.695 176.726 0.969
RESID 76 (F): CA 60.000 60.000 60.792 -0.792
RESID 76 (F): H 7.864 7.864 7.571 0.293
RESID 77 (L): N 117.568 117.568 118.560 -0.992
RESID 77 (L): C 180.668 180.668 178.765 1.903
RESID 77 (L): CA 57.800 57.800 57.291 0.509
RESID 77 (L): H 7.913 7.913 7.998 -0.085
RESID 78 (G): N 104.257 104.257 106.266 -2.009
RESID 78 (G): C 176.062 176.062 175.307 0.755
RESID 78 (G): CA 47.600 47.600 46.983 0.617
RESID 78 (G): H 8.057 8.057 8.352 -0.295
RESID 79 (A): N 124.122 124.122 124.862 -0.740
RESID 79 (A): C 182.313 182.313 179.176 3.137
RESID 79 (A): CA 55.100 55.100 54.809 0.291
RESID 79 (A): H 7.804 7.804 7.782 0.022
RESID 80 (L): N 117.976 117.976 118.964 -0.988
RESID 80 (L): C 178.389 178.389 179.015 -0.626
RESID 80 (L): CA 57.400 57.400 57.624 -0.224
RESID 80 (L): H 8.045 8.045 7.915 0.130
RESID 81 (A): N 121.199 121.199 122.215 -1.016
RESID 81 (A): C 181.617 181.617 179.696 1.921
RESID 81 (A): CA 55.300 55.300 55.194 0.106
RESID 81 (A): H 8.152 8.152 8.020 0.132
RESID 82 (L): N 117.392 117.392 119.273 -1.881
RESID 82 (L): C 180.828 180.828 179.089 1.739
RESID 82 (L): CA 58.800 58.800 57.831 0.969
RESID 82 (L): H 7.238 7.238 7.957 -0.719
RESID 83 (I): N 124.342 124.342 119.931 4.411
RESID 83 (I): C 177.495 177.495 178.031 -0.536
RESID 83 (I): CA 60.500 60.500 65.692 -5.192
RESID 83 (I): H 8.726 8.726 7.747 0.979
RESID 84 (Y): N 120.026 120.026 118.250 1.776
RESID 84 (Y): C 177.236 177.236 178.090 -0.854
RESID 84 (Y): CA 56.900 56.900 62.334 -5.434
RESID 84 (Y): H 8.241 8.241 8.009 0.232
RESID 85 (N): N 117.125 117.125 117.329 -0.204
RESID 85 (N): C 175.508 175.508 177.624 -2.116
RESID 85 (N): CA 56.600 56.600 56.299 0.301
RESID 85 (N): H 7.681 7.681 8.294 -0.613
RESID 86 (E): N 119.756 119.756 120.213 -0.457
RESID 86 (E): C 177.821 177.821 178.658 -0.837
RESID 86 (E): H 8.790 8.790 8.354 0.436
RESID 87 (A): N 112.780 112.780 122.491 -9.711
RESID 87 (A): H 8.241 8.241 7.628 0.613
RESID 88 (L): N 118.627 118.627 117.330 1.297
RESID 88 (L): CA 57.900 57.900 57.049 0.851
RESID 88 (L): H 8.384 8.384 7.726 0.658
RESID 89 (K): N 118.552 118.552 117.992 0.560
RESID 89 (K): C 177.332 177.332 177.422 -0.090
RESID 89 (K): CA 56.900 56.900 57.406 -0.506
RESID 89 (K): H 7.854 7.854 7.712 0.142
N HA C CA CB H
RESID 4 (P): ----- ----- 1.980 0.494 ----- -----
RESID 5 (L): 1.704 ----- 0.852 0.309 ----- 1.337
RESID 6 (D): 0.309 ----- 3.398 0.053 ----- -0.132
RESID 7 (Q): -0.847 ----- 1.563 0.418 ----- -0.248
RESID 8 (A): 0.488 ----- ----- 0.232 ----- 0.132
RESID 9 (I): ----- ----- 0.825 1.783 ----- -----
RESID 10 (G): -2.913 ----- 1.839 0.150 ----- -0.286
RESID 11 (L): 1.734 ----- -0.193 0.296 ----- -0.012
RESID 12 (L): 2.523 ----- 2.801 0.995 ----- 0.020
RESID 13 (V): 0.565 ----- -0.145 1.702 ----- -0.261
RESID 14 (A): -0.400 ----- -4.703 0.179 ----- 0.304
RESID 15 (I): -0.591 ----- 0.412 -0.520 ----- 0.791
RESID 16 (F): -1.007 ----- ----- ----- ----- -0.449
RESID 17 (H): ----- ----- 0.611 -4.218 0.381 -----
RESID 18 (K): 2.490 ----- 1.884 -0.580 7.777 0.879
RESID 19 (Y): 4.598 ----- 0.675 -4.568 ----- 1.156
RESID 20 (S): 2.992 ----- 1.842 -3.753 -0.651 -0.502
RESID 21 (G): 3.162 ----- -0.215 0.786 ----- 0.173
RESID 22 (R): 2.749 ----- 1.463 1.768 -0.338 -0.328
RESID 23 (E): 0.074 ----- 1.052 -1.022 0.989 1.244
RESID 24 (G): 3.060 ----- 0.482 0.564 ----- 0.583
RESID 25 (D): 4.437 ----- 0.381 1.263 ----- -0.192
RESID 26 (K): -3.963 ----- ----- -0.410 5.340 0.521
RESID 27 (H): -0.258 ----- 0.829 0.302 -0.542 0.331
RESID 28 (T): -4.022 ----- 1.136 -0.206 ----- -0.145
RESID 29 (L): 0.201 ----- 3.717 1.687 -1.136 0.478
RESID 30 (S): 10.624 ----- 1.961 -0.374 ----- -0.165
RESID 31 (K): -3.662 ----- ----- -1.752 ----- 0.753
RESID 32 (K): ----- ----- 1.825 0.258 ----- -----
RESID 33 (E): 0.324 ----- 0.446 0.089 ----- -0.320
RESID 34 (L): -3.327 ----- 1.486 0.503 ----- -0.797
RESID 35 (K): -3.009 ----- ----- 0.652 -0.128 -0.165
RESID 36 (E): -1.989 ----- -0.711 0.508 -0.275 0.100
RESID 37 (L): 0.627 ----- -1.814 1.784 0.900 -0.308
RESID 38 (I): -0.553 ----- 0.005 0.019 ----- 0.225
RESID 39 (Q): -3.700 ----- 2.224 0.807 ----- -0.000
RESID 40 (K): -1.939 ----- 2.468 -0.100 ----- 0.598
RESID 41 (E): -3.924 ----- 1.809 -0.095 ----- 0.191
RESID 42 (L): -3.908 ----- 1.310 -0.937 ----- -0.397
RESID 43 (T): 2.917 ----- 5.047 1.088 ----- 1.170
RESID 44 (I): -2.704 ----- 0.813 2.646 0.483 0.372
RESID 45 (G): -1.884 ----- 0.192 -0.361 ----- -0.588
RESID 46 (S): -0.834 ----- 0.551 -0.272 ----- -0.486
RESID 47 (K): -0.135 ----- 1.339 -0.039 0.065 0.133
RESID 48 (L): -1.506 ----- 1.099 0.084 ----- -0.290
RESID 49 (Q): 0.453 ----- 2.419 -0.224 ----- -0.436
RESID 50 (D): -4.153 ----- 0.229 1.596 ----- -1.282
RESID 51 (A): -5.213 ----- 1.745 2.675 ----- -0.797
RESID 52 (E): 0.185 ----- 1.447 0.304 ----- 1.001
RESID 53 (I): -0.308 ----- ----- -6.303 ----- -0.203
RESID 54 (A): ----- ----- 2.195 0.283 ----- -----
RESID 55 (R): -0.811 ----- 1.313 -0.076 ----- -0.388
RESID 56 (L): -1.387 ----- 1.453 -0.073 ----- -0.601
RESID 57 (M): -0.824 ----- 0.492 ----- ----- 0.021
RESID 58 (E): -2.938 ----- 0.242 -0.157 1.849 -0.514
RESID 59 (D): -1.827 ----- ----- 0.196 ----- 0.573
RESID 60 (L): -1.171 ----- 1.977 -0.894 ----- 0.412
RESID 61 (D): 0.703 ----- 1.835 -1.232 -1.952 0.096
RESID 62 (R): -1.876 ----- 0.704 1.227 -0.288 -1.535
RESID 63 (N): -4.607 ----- 0.706 -1.339 -1.913 0.046
RESID 64 (K): -3.744 ----- 1.426 2.159 ----- -0.958
RESID 65 (D): -3.016 ----- 1.825 -1.238 ----- -0.630
RESID 66 (Q): 0.534 ----- 1.053 0.023 -0.186 1.771
RESID 67 (E): -0.113 ----- 0.770 -0.423 1.238 0.026
RESID 68 (V): -1.579 ----- 1.324 -1.145 1.803 0.718
RESID 69 (N): 0.056 ----- -0.648 -1.415 ----- 0.467
RESID 70 (F): -0.349 ----- 0.282 1.184 ----- 0.023
RESID 71 (Q): 0.030 ----- 1.974 0.691 -0.184 -0.226
RESID 72 (E): -0.149 ----- 0.353 -0.003 ----- 0.795
RESID 73 (Y): -1.170 ----- 2.815 ----- ----- 0.036
RESID 74 (V): 0.991 ----- -0.063 -6.746 2.594 0.172
RESID 75 (T): 7.341 ----- 3.511 -6.042 ----- 0.307
RESID 76 (F): -6.035 ----- 0.969 -0.792 ----- 0.293
RESID 77 (L): -0.992 ----- 1.903 0.509 ----- -0.085
RESID 78 (G): -2.009 ----- 0.755 0.617 ----- -0.295
RESID 79 (A): -0.740 ----- 3.137 0.291 ----- 0.022
RESID 80 (L): -0.988 ----- -0.626 -0.224 ----- 0.130
RESID 81 (A): -1.016 ----- 1.921 0.106 ----- 0.132
RESID 82 (L): -1.881 ----- 1.739 0.969 ----- -0.719
RESID 83 (I): 4.411 ----- -0.536 -5.192 ----- 0.979
RESID 84 (Y): 1.776 ----- -0.854 -5.434 ----- 0.232
RESID 85 (N): -0.204 ----- -2.116 0.301 ----- -0.613
RESID 86 (E): -0.457 ----- -0.837 ----- ----- 0.436
RESID 87 (A): -9.711 ----- ----- ----- ----- 0.613
RESID 88 (L): 1.297 ----- ----- 0.851 ----- 0.658
RESID 89 (K): 0.560 ----- -0.090 -0.506 ----- 0.142
DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 92 Average Difference: 0.492 +/- 3.021 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.706 ppm Count: 79 Average Difference: -1.002 +/- 1.390 ppm
DATA CS_STAT_INFO CA RMS: 1.926 ppm Count: 88 Average Difference: 0.339 +/- 1.906 ppm
DATA CS_STAT_INFO CB RMS: 2.296 ppm Count: 22 Average Difference: -0.719 +/- 2.231 ppm
DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 92 Average Difference: -0.105 +/- 0.583 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 116.923 1.704
RESID 3 (S): H 8.384 8.384 8.589 -0.205
RESID 4 (P): C 180.814 180.814 178.834 1.980
RESID 4 (P): CA 66.500 66.500 66.012 0.488
RESID 5 (L): N 119.501 119.501 117.793 1.708
RESID 5 (L): C 179.272 179.272 178.424 0.848
RESID 5 (L): CA 58.600 58.600 58.291 0.309
RESID 5 (L): H 9.386 9.386 8.051 1.335
RESID 6 (D): N 119.191 119.191 118.896 0.295
RESID 6 (D): C 182.313 182.313 178.919 3.394
RESID 6 (D): CA 58.000 58.000 57.953 0.048
RESID 6 (D): H 7.912 7.912 8.047 -0.135
RESID 7 (Q): N 117.979 117.979 118.832 -0.853
RESID 7 (Q): C 179.998 179.998 178.438 1.560
RESID 7 (Q): CA 58.900 58.900 58.488 0.412
RESID 7 (Q): H 8.065 8.065 8.318 -0.253
RESID 8 (A): N 124.008 124.008 123.513 0.495
RESID 8 (A): CA 55.500 55.500 55.268 0.232
RESID 8 (A): H 8.159 8.159 8.028 0.131
RESID 9 (I): C 179.258 179.258 178.438 0.820
RESID 9 (I): CA 64.900 64.900 63.121 1.779
RESID 10 (G): N 105.447 105.447 108.375 -2.928
RESID 10 (G): C 177.984 177.984 176.153 1.831
RESID 10 (G): CA 47.300 47.300 47.159 0.141
RESID 10 (G): H 8.062 8.062 8.353 -0.291
RESID 11 (L): N 124.755 124.755 123.030 1.725
RESID 11 (L): C 178.346 178.346 178.545 -0.199
RESID 11 (L): CA 58.000 58.000 57.708 0.292
RESID 11 (L): H 8.067 8.067 8.084 -0.017
RESID 12 (L): N 121.609 121.609 119.040 2.569
RESID 12 (L): C 182.560 182.560 179.770 2.790
RESID 12 (L): CA 59.000 59.000 57.984 1.016
RESID 12 (L): H 7.997 7.997 7.985 0.012
RESID 13 (V): N 119.951 119.951 119.387 0.564
RESID 13 (V): C 178.016 178.016 178.189 -0.173
RESID 13 (V): CA 67.100 67.100 65.531 1.569
RESID 13 (V): H 8.087 8.087 8.365 -0.278
RESID 14 (A): N 122.867 122.867 123.290 -0.423
RESID 14 (A): C 175.380 175.380 180.078 -4.698
RESID 14 (A): CA 55.600 55.600 55.431 0.169
RESID 14 (A): H 8.363 8.363 8.073 0.290
RESID 15 (I): N 118.496 118.496 119.110 -0.614
RESID 15 (I): C 178.058 178.058 177.619 0.439
RESID 15 (I): CA 64.800 64.800 65.329 -0.529
RESID 15 (I): H 8.787 8.787 8.002 0.785
RESID 16 (F): N 119.259 119.259 120.250 -0.991
RESID 16 (F): H 7.171 7.171 7.618 -0.447
RESID 17 (H): C 178.660 178.660 178.022 0.638
RESID 17 (H): CA 54.800 54.800 58.991 -4.191
RESID 17 (H): CB 30.000 30.000 29.585 0.414
RESID 18 (K): N 122.924 122.924 120.408 2.516
RESID 18 (K): C 180.221 180.221 178.319 1.902
RESID 18 (K): CA 58.800 58.800 59.359 -0.559
RESID 18 (K): CB 40.200 40.200 32.413 7.787
RESID 18 (K): H 8.880 8.880 7.986 0.894
RESID 19 (Y): N 120.227 120.227 115.611 4.616
RESID 19 (Y): C 178.435 178.435 177.733 0.702
RESID 19 (Y): CA 55.300 55.300 59.852 -4.553
RESID 19 (Y): H 8.879 8.879 7.706 1.173
RESID 20 (S): N 119.760 119.760 116.781 2.979
RESID 20 (S): C 178.376 178.376 176.523 1.853
RESID 20 (S): CA 56.900 56.900 60.592 -3.692
RESID 20 (S): CB 61.700 61.700 62.299 -0.599
RESID 20 (S): H 7.557 7.557 8.028 -0.471
RESID 21 (G): N 111.202 111.202 108.075 3.127
RESID 21 (G): C 174.862 174.862 175.055 -0.193
RESID 21 (G): CA 45.600 45.600 44.788 0.812
RESID 21 (G): H 7.696 7.696 7.487 0.209
RESID 22 (R): N 122.200 122.200 119.437 2.763
RESID 22 (R): C 178.336 178.336 176.872 1.464
RESID 22 (R): CA 59.500 59.500 57.720 1.780
RESID 22 (R): CB 30.500 30.500 30.833 -0.333
RESID 22 (R): H 7.311 7.311 7.617 -0.306
RESID 23 (E): N 115.984 115.984 115.967 0.017
RESID 23 (E): C 177.129 177.129 176.090 1.039
RESID 23 (E): CA 54.300 54.300 55.351 -1.051
RESID 23 (E): CB 33.200 33.200 32.190 1.010
RESID 23 (E): H 9.488 9.488 8.292 1.196
RESID 24 (G): N 114.031 114.031 110.903 3.128
RESID 24 (G): C 174.499 174.499 174.074 0.425
RESID 24 (G): CA 45.900 45.900 45.322 0.578
RESID 24 (G): H 9.048 9.048 8.469 0.579
RESID 25 (D): N 125.634 125.634 121.237 4.397
RESID 25 (D): C 177.998 177.998 177.604 0.394
RESID 25 (D): CA 55.000 55.000 53.838 1.162
RESID 25 (D): H 8.249 8.249 8.475 -0.226
RESID 26 (K): N 121.469 121.469 124.741 -3.272
RESID 26 (K): CA 57.600 57.600 57.576 0.024
RESID 26 (K): CB 37.800 37.800 32.361 5.439
RESID 26 (K): H 9.043 9.043 8.643 0.400
RESID 27 (H): N 112.780 112.780 113.528 -0.748
RESID 27 (H): C 175.067 175.067 173.992 1.075
RESID 27 (H): CA 55.300 55.300 55.206 0.094
RESID 27 (H): CB 30.300 30.300 30.447 -0.147
RESID 27 (H): H 8.241 8.241 8.054 0.187
RESID 28 (T): N 106.447 106.447 110.848 -4.401
RESID 28 (T): C 174.469 174.469 173.379 1.090
RESID 28 (T): CA 60.000 60.000 60.465 -0.465
RESID 28 (T): H 7.248 7.248 7.419 -0.171
RESID 29 (L): N 125.037 125.037 125.599 -0.562
RESID 29 (L): C 180.751 180.751 177.285 3.466
RESID 29 (L): CA 55.200 55.200 53.644 1.556
RESID 29 (L): CB 41.800 41.800 42.602 -0.802
RESID 29 (L): H 9.421 9.421 8.788 0.633
RESID 30 (S): N 131.373 131.373 120.977 10.396
RESID 30 (S): C 177.946 177.946 175.932 2.014
RESID 30 (S): CA 57.900 57.900 58.057 -0.157
RESID 30 (S): H 9.312 9.312 9.478 -0.166
RESID 31 (K): N 117.689 117.689 121.377 -3.688
RESID 31 (K): CA 57.800 57.800 59.565 -1.765
RESID 31 (K): H 9.659 9.659 8.895 0.764
RESID 32 (K): C 180.677 180.677 178.850 1.827
RESID 32 (K): CA 59.800 59.800 59.539 0.261
RESID 33 (E): N 120.336 120.336 120.010 0.326
RESID 33 (E): C 179.654 179.654 179.206 0.448
RESID 33 (E): CA 59.300 59.300 59.208 0.092
RESID 33 (E): H 7.608 7.608 7.926 -0.318
RESID 34 (L): N 117.303 117.303 120.624 -3.321
RESID 34 (L): C 179.420 179.420 177.924 1.496
RESID 34 (L): CA 58.200 58.200 57.687 0.513
RESID 34 (L): H 7.659 7.659 8.453 -0.794
RESID 35 (K): N 116.520 116.520 119.524 -3.004
RESID 35 (K): CA 60.700 60.700 60.042 0.658
RESID 35 (K): CB 32.000 32.000 32.126 -0.126
RESID 35 (K): H 7.731 7.731 7.891 -0.160
RESID 36 (E): N 118.365 118.365 120.354 -1.989
RESID 36 (E): C 177.868 177.868 178.573 -0.705
RESID 36 (E): CA 59.700 59.700 59.192 0.508
RESID 36 (E): CB 29.300 29.300 29.580 -0.280
RESID 36 (E): H 7.871 7.871 7.770 0.101
RESID 37 (L): N 121.068 121.068 120.430 0.638
RESID 37 (L): C 176.731 176.731 178.545 -1.814
RESID 37 (L): CA 59.500 59.500 57.678 1.822
RESID 37 (L): CB 42.700 42.700 41.777 0.923
RESID 37 (L): H 7.513 7.513 7.811 -0.298
RESID 38 (I): N 117.867 117.867 118.427 -0.560
RESID 38 (I): C 178.658 178.658 178.665 -0.007
RESID 38 (I): CA 65.300 65.300 65.299 0.001
RESID 38 (I): H 8.206 8.206 7.981 0.225
RESID 39 (Q): N 114.147 114.147 117.853 -3.706
RESID 39 (Q): C 180.003 180.003 177.782 2.221
RESID 39 (Q): CA 59.500 59.500 58.698 0.802
RESID 39 (Q): H 8.238 8.238 8.243 -0.005
RESID 40 (K): N 115.051 115.051 116.997 -1.946
RESID 40 (K): C 180.483 180.483 178.022 2.461
RESID 40 (K): CA 57.500 57.500 57.612 -0.112
RESID 40 (K): H 8.298 8.298 7.706 0.592
RESID 41 (E): N 112.448 112.448 116.384 -3.936
RESID 41 (E): C 178.252 178.252 176.452 1.800
RESID 41 (E): CA 55.700 55.700 55.803 -0.103
RESID 41 (E): H 8.328 8.328 8.142 0.186
RESID 42 (L): N 118.693 118.693 122.596 -3.903
RESID 42 (L): C 179.377 179.377 178.069 1.308
RESID 42 (L): CA 53.300 53.300 54.236 -0.936
RESID 42 (L): H 7.361 7.361 7.767 -0.406
RESID 43 (T): N 125.535 125.535 123.055 2.480
RESID 43 (T): C 180.403 180.403 175.738 4.665
RESID 43 (T): CA 67.300 67.300 66.459 0.841
RESID 43 (T): H 9.926 9.926 8.837 1.089
RESID 44 (I): N 116.467 116.467 119.451 -2.984
RESID 44 (I): C 178.107 178.107 177.068 1.039
RESID 44 (I): CA 62.400 62.400 59.569 2.831
RESID 44 (I): CB 38.300 38.300 37.765 0.535
RESID 44 (I): H 8.214 8.214 7.955 0.259
RESID 45 (G): N 108.241 108.241 110.112 -1.871
RESID 45 (G): C 176.355 176.355 176.171 0.184
RESID 45 (G): CA 47.400 47.400 47.763 -0.363
RESID 45 (G): H 7.750 7.750 8.343 -0.593
RESID 46 (S): N 113.635 113.635 114.458 -0.823
RESID 46 (S): C 176.007 176.007 175.455 0.552
RESID 46 (S): CA 60.100 60.100 60.391 -0.291
RESID 46 (S): H 7.847 7.847 8.337 -0.490
RESID 47 (K): N 119.437 119.437 119.576 -0.139
RESID 47 (K): C 178.100 178.100 176.758 1.342
RESID 47 (K): CA 56.000 56.000 56.039 -0.039
RESID 47 (K): CB 33.400 33.400 33.342 0.058
RESID 47 (K): H 7.709 7.709 7.579 0.130
RESID 48 (L): N 120.169 120.169 121.676 -1.507
RESID 48 (L): C 178.009 178.009 176.912 1.097
RESID 48 (L): CA 55.000 55.000 54.914 0.086
RESID 48 (L): H 7.139 7.139 7.433 -0.294
RESID 49 (Q): N 121.739 121.739 121.293 0.446
RESID 49 (Q): C 179.051 179.051 176.632 2.419
RESID 49 (Q): CA 55.800 55.800 56.029 -0.229
RESID 49 (Q): H 7.917 7.917 8.354 -0.437
RESID 50 (D): N 119.121 119.121 123.276 -4.155
RESID 50 (D): C 178.335 178.335 178.107 0.228
RESID 50 (D): CA 59.300 59.300 57.703 1.597
RESID 50 (D): H 7.597 7.597 8.880 -1.283
RESID 51 (A): N 116.624 116.624 121.843 -5.219
RESID 51 (A): C 181.587 181.587 179.844 1.743
RESID 51 (A): CA 57.700 57.700 55.026 2.674
RESID 51 (A): H 7.560 7.560 8.358 -0.798
RESID 52 (E): N 118.931 118.931 118.747 0.184
RESID 52 (E): C 180.495 180.495 179.051 1.444
RESID 52 (E): CA 58.900 58.900 58.596 0.304
RESID 52 (E): H 8.511 8.511 7.512 0.999
RESID 53 (I): N 120.400 120.400 120.711 -0.311
RESID 53 (I): CA 59.000 59.000 65.305 -6.304
RESID 53 (I): H 7.905 7.905 8.110 -0.205
RESID 54 (A): C 181.477 181.477 179.282 2.195
RESID 54 (A): CA 55.600 55.600 55.318 0.282
RESID 55 (R): N 118.315 118.315 119.122 -0.807
RESID 55 (R): C 179.468 179.468 178.156 1.312
RESID 55 (R): CA 59.100 59.100 59.175 -0.075
RESID 55 (R): H 7.448 7.448 7.839 -0.391
RESID 56 (L): N 120.310 120.310 121.697 -1.387
RESID 56 (L): C 179.984 179.984 178.551 1.433
RESID 56 (L): CA 58.000 58.000 58.066 -0.066
RESID 56 (L): H 7.672 7.672 8.269 -0.597
RESID 57 (M): N 115.780 115.780 116.558 -0.778
RESID 57 (M): C 179.083 179.083 178.567 0.516
RESID 57 (M): H 8.354 8.354 8.326 0.028
RESID 58 (E): N 117.826 117.826 120.767 -2.941
RESID 58 (E): C 179.161 179.161 178.937 0.224
RESID 58 (E): CA 59.300 59.300 59.463 -0.163
RESID 58 (E): CB 31.100 31.100 29.236 1.863
RESID 58 (E): H 7.620 7.620 8.138 -0.518
RESID 59 (D): N 117.801 117.801 118.877 -1.076
RESID 59 (D): CA 57.200 57.200 56.730 0.470
RESID 59 (D): H 8.693 8.693 8.109 0.584
RESID 60 (L): N 117.370 117.370 117.143 0.227
RESID 60 (L): C 179.216 179.216 177.309 1.907
RESID 60 (L): CA 56.200 56.200 56.618 -0.418
RESID 60 (L): H 8.159 8.159 7.559 0.600
RESID 61 (D): N 117.835 117.835 117.089 0.746
RESID 61 (D): C 178.473 178.473 176.427 2.046
RESID 61 (D): CA 52.800 52.800 53.339 -0.539
RESID 61 (D): CB 39.100 39.100 40.758 -1.658
RESID 61 (D): H 7.559 7.559 7.572 -0.013
RESID 62 (R): N 125.783 125.783 127.146 -1.363
RESID 62 (R): C 178.519 178.519 177.833 0.686
RESID 62 (R): CA 58.500 58.500 57.394 1.106
RESID 62 (R): CB 30.200 30.200 30.285 -0.085
RESID 62 (R): H 7.839 7.839 8.425 -0.586
RESID 63 (N): N 112.348 112.348 116.687 -4.339
RESID 63 (N): C 175.597 175.597 174.807 0.790
RESID 63 (N): CA 51.900 51.900 53.205 -1.305
RESID 63 (N): CB 36.700 36.700 38.406 -1.706
RESID 63 (N): H 7.899 7.899 7.879 0.020
RESID 64 (K): N 114.407 114.407 118.662 -4.255
RESID 64 (K): C 176.731 176.731 175.421 1.310
RESID 64 (K): CA 59.500 59.500 57.090 2.410
RESID 64 (K): H 7.485 7.485 8.160 -0.675
RESID 65 (D): N 117.880 117.880 120.644 -2.764
RESID 65 (D): C 177.981 177.981 176.224 1.757
RESID 65 (D): CA 52.900 52.900 54.202 -1.302
RESID 65 (D): H 8.184 8.184 8.344 -0.160
RESID 66 (Q): N 114.037 114.037 113.326 0.711
RESID 66 (Q): C 175.374 175.374 174.320 1.054
RESID 66 (Q): CA 57.900 57.900 57.879 0.021
RESID 66 (Q): CB 26.200 26.200 26.379 -0.179
RESID 66 (Q): H 9.917 9.917 8.154 1.763
RESID 67 (E): N 117.611 117.611 117.396 0.215
RESID 67 (E): C 176.826 176.826 176.091 0.735
RESID 67 (E): CA 54.000 54.000 54.278 -0.278
RESID 67 (E): CB 33.100 33.100 32.429 0.671
RESID 67 (E): H 7.800 7.800 7.727 0.073
RESID 68 (V): N 126.064 126.064 125.523 0.541
RESID 68 (V): C 177.398 177.398 175.442 1.956
RESID 68 (V): CA 61.100 61.100 61.654 -0.554
RESID 68 (V): CB 33.300 33.300 32.168 1.132
RESID 68 (V): H 9.656 9.656 8.820 0.836
RESID 69 (N): N 127.002 127.002 125.177 1.825
RESID 69 (N): C 175.438 175.438 176.306 -0.868
RESID 69 (N): CA 51.200 51.200 52.803 -1.603
RESID 69 (N): H 9.036 9.036 7.791 1.245
RESID 70 (F): N 119.437 119.437 119.901 -0.464
RESID 70 (F): C 177.652 177.652 177.318 0.334
RESID 70 (F): CA 63.300 63.300 62.189 1.111
RESID 70 (F): H 9.055 9.055 9.041 0.014
RESID 71 (Q): N 117.576 117.576 117.535 0.041
RESID 71 (Q): C 180.488 180.488 178.495 1.993
RESID 71 (Q): CA 60.100 60.100 59.487 0.613
RESID 71 (Q): CB 27.900 27.900 28.039 -0.139
RESID 71 (Q): H 8.273 8.273 8.581 -0.308
RESID 72 (E): N 119.971 119.971 120.244 -0.273
RESID 72 (E): C 179.001 179.001 178.712 0.289
RESID 72 (E): CA 58.700 58.700 58.800 -0.100
RESID 72 (E): H 8.631 8.631 7.897 0.734
RESID 73 (Y): N 120.475 120.475 121.452 -0.977
RESID 73 (Y): C 180.040 180.040 177.249 2.791
RESID 73 (Y): H 7.721 7.721 7.721 0.000
RESID 74 (V): N 119.604 119.604 118.757 0.847
RESID 74 (V): C 177.821 177.821 177.884 -0.063
RESID 74 (V): CA 60.200 60.200 66.982 -6.782
RESID 74 (V): CB 33.800 33.800 31.225 2.575
RESID 74 (V): H 8.147 8.147 7.746 0.401
RESID 75 (T): N 124.638 124.638 117.314 7.324
RESID 75 (T): C 179.971 179.971 176.436 3.535
RESID 75 (T): CA 60.600 60.600 66.282 -5.682
RESID 75 (T): H 7.714 7.714 7.465 0.249
RESID 76 (F): N 116.963 116.963 122.944 -5.981
RESID 76 (F): C 177.695 177.695 176.718 0.977
RESID 76 (F): CA 60.000 60.000 60.789 -0.789
RESID 76 (F): H 7.864 7.864 7.604 0.260
RESID 77 (L): N 117.568 117.568 118.566 -0.998
RESID 77 (L): C 180.668 180.668 178.766 1.902
RESID 77 (L): CA 57.800 57.800 57.293 0.507
RESID 77 (L): H 7.913 7.913 8.007 -0.094
RESID 78 (G): N 104.257 104.257 106.273 -2.016
RESID 78 (G): C 176.062 176.062 175.308 0.754
RESID 78 (G): CA 47.600 47.600 46.987 0.613
RESID 78 (G): H 8.057 8.057 8.356 -0.299
RESID 79 (A): N 124.122 124.122 124.993 -0.871
RESID 79 (A): C 182.313 182.313 179.199 3.114
RESID 79 (A): CA 55.100 55.100 54.851 0.249
RESID 79 (A): H 7.804 7.804 7.799 0.005
RESID 80 (L): N 117.976 117.976 118.961 -0.985
RESID 80 (L): C 178.389 178.389 179.015 -0.626
RESID 80 (L): CA 57.400 57.400 57.624 -0.224
RESID 80 (L): H 8.045 8.045 7.919 0.126
RESID 81 (A): N 121.199 121.199 122.218 -1.019
RESID 81 (A): C 181.617 181.617 179.696 1.921
RESID 81 (A): CA 55.300 55.300 55.196 0.104
RESID 81 (A): H 8.152 8.152 8.017 0.135
RESID 82 (L): N 117.392 117.392 119.268 -1.876
RESID 82 (L): C 180.828 180.828 179.088 1.740
RESID 82 (L): CA 58.800 58.800 57.830 0.970
RESID 82 (L): H 7.238 7.238 7.957 -0.719
RESID 83 (I): N 124.342 124.342 119.947 4.395
RESID 83 (I): C 177.495 177.495 178.075 -0.580
RESID 83 (I): CA 60.500 60.500 65.661 -5.161
RESID 83 (I): H 8.726 8.726 7.745 0.981
RESID 84 (Y): N 120.026 120.026 118.186 1.840
RESID 84 (Y): C 177.236 177.236 178.074 -0.838
RESID 84 (Y): CA 56.900 56.900 62.318 -5.418
RESID 84 (Y): H 8.241 8.241 8.000 0.241
RESID 85 (N): N 117.125 117.125 117.339 -0.214
RESID 85 (N): C 175.508 175.508 177.627 -2.119
RESID 85 (N): CA 56.600 56.600 56.300 0.300
RESID 85 (N): H 7.681 7.681 8.292 -0.611
RESID 86 (E): N 119.756 119.756 119.994 -0.238
RESID 86 (E): C 177.821 177.821 178.623 -0.802
RESID 86 (E): H 8.790 8.790 8.361 0.429
RESID 87 (A): N 112.780 112.780 122.586 -9.806
RESID 87 (A): H 8.241 8.241 7.525 0.716
RESID 88 (L): N 118.627 118.627 117.410 1.217
RESID 88 (L): CA 57.900 57.900 56.765 1.135
RESID 88 (L): H 8.384 8.384 7.590 0.794
RESID 89 (K): N 118.552 118.552 117.481 1.071
RESID 89 (K): C 177.332 177.332 177.572 -0.240
RESID 89 (K): CA 56.900 56.900 56.861 0.039
RESID 89 (K): H 7.854 7.854 7.545 0.309
N HA C CA CB H
RESID 4 (P): ----- ----- 1.980 0.488 ----- -----
RESID 5 (L): 1.708 ----- 0.848 0.309 ----- 1.335
RESID 6 (D): 0.295 ----- 3.394 0.048 ----- -0.135
RESID 7 (Q): -0.853 ----- 1.560 0.412 ----- -0.253
RESID 8 (A): 0.495 ----- ----- 0.232 ----- 0.131
RESID 9 (I): ----- ----- 0.820 1.779 ----- -----
RESID 10 (G): -2.928 ----- 1.831 0.141 ----- -0.291
RESID 11 (L): 1.725 ----- -0.199 0.292 ----- -0.017
RESID 12 (L): 2.569 ----- 2.790 1.016 ----- 0.012
RESID 13 (V): 0.564 ----- -0.173 1.569 ----- -0.278
RESID 14 (A): -0.423 ----- -4.698 0.169 ----- 0.290
RESID 15 (I): -0.614 ----- 0.439 -0.529 ----- 0.785
RESID 16 (F): -0.991 ----- ----- ----- ----- -0.447
RESID 17 (H): ----- ----- 0.638 -4.191 0.414 -----
RESID 18 (K): 2.516 ----- 1.902 -0.559 7.787 0.894
RESID 19 (Y): 4.616 ----- 0.702 -4.553 ----- 1.173
RESID 20 (S): 2.979 ----- 1.853 -3.692 -0.599 -0.471
RESID 21 (G): 3.127 ----- -0.193 0.812 ----- 0.209
RESID 22 (R): 2.763 ----- 1.464 1.780 -0.333 -0.306
RESID 23 (E): 0.017 ----- 1.039 -1.051 1.010 1.196
RESID 24 (G): 3.128 ----- 0.425 0.578 ----- 0.579
RESID 25 (D): 4.397 ----- 0.394 1.162 ----- -0.226
RESID 26 (K): -3.272 ----- ----- 0.024 5.439 0.400
RESID 27 (H): -0.748 ----- 1.075 0.094 -0.147 0.187
RESID 28 (T): -4.401 ----- 1.090 -0.465 ----- -0.171
RESID 29 (L): -0.562 ----- 3.466 1.556 -0.802 0.633
RESID 30 (S): 10.396 ----- 2.014 -0.157 ----- -0.166
RESID 31 (K): -3.688 ----- ----- -1.765 ----- 0.764
RESID 32 (K): ----- ----- 1.827 0.261 ----- -----
RESID 33 (E): 0.326 ----- 0.448 0.092 ----- -0.318
RESID 34 (L): -3.321 ----- 1.496 0.513 ----- -0.794
RESID 35 (K): -3.004 ----- ----- 0.658 -0.126 -0.160
RESID 36 (E): -1.989 ----- -0.705 0.508 -0.280 0.101
RESID 37 (L): 0.638 ----- -1.814 1.822 0.923 -0.298
RESID 38 (I): -0.560 ----- -0.007 0.001 ----- 0.225
RESID 39 (Q): -3.706 ----- 2.221 0.802 ----- -0.005
RESID 40 (K): -1.946 ----- 2.461 -0.112 ----- 0.592
RESID 41 (E): -3.936 ----- 1.800 -0.103 ----- 0.186
RESID 42 (L): -3.903 ----- 1.308 -0.936 ----- -0.406
RESID 43 (T): 2.480 ----- 4.665 0.841 ----- 1.089
RESID 44 (I): -2.984 ----- 1.039 2.831 0.535 0.259
RESID 45 (G): -1.871 ----- 0.184 -0.363 ----- -0.593
RESID 46 (S): -0.823 ----- 0.552 -0.291 ----- -0.490
RESID 47 (K): -0.139 ----- 1.342 -0.039 0.058 0.130
RESID 48 (L): -1.507 ----- 1.097 0.086 ----- -0.294
RESID 49 (Q): 0.446 ----- 2.419 -0.229 ----- -0.437
RESID 50 (D): -4.155 ----- 0.228 1.597 ----- -1.283
RESID 51 (A): -5.219 ----- 1.743 2.674 ----- -0.798
RESID 52 (E): 0.184 ----- 1.444 0.304 ----- 0.999
RESID 53 (I): -0.311 ----- ----- -6.304 ----- -0.205
RESID 54 (A): ----- ----- 2.195 0.282 ----- -----
RESID 55 (R): -0.807 ----- 1.312 -0.075 ----- -0.391
RESID 56 (L): -1.387 ----- 1.433 -0.066 ----- -0.597
RESID 57 (M): -0.778 ----- 0.516 ----- ----- 0.028
RESID 58 (E): -2.941 ----- 0.224 -0.163 1.863 -0.518
RESID 59 (D): -1.076 ----- ----- 0.470 ----- 0.584
RESID 60 (L): 0.227 ----- 1.907 -0.418 ----- 0.600
RESID 61 (D): 0.746 ----- 2.046 -0.539 -1.658 -0.013
RESID 62 (R): -1.363 ----- 0.686 1.106 -0.085 -0.586
RESID 63 (N): -4.339 ----- 0.790 -1.305 -1.706 0.020
RESID 64 (K): -4.255 ----- 1.310 2.410 ----- -0.675
RESID 65 (D): -2.764 ----- 1.757 -1.302 ----- -0.160
RESID 66 (Q): 0.711 ----- 1.054 0.021 -0.179 1.763
RESID 67 (E): 0.215 ----- 0.735 -0.278 0.671 0.073
RESID 68 (V): 0.541 ----- 1.956 -0.554 1.132 0.836
RESID 69 (N): 1.825 ----- -0.868 -1.603 ----- 1.245
RESID 70 (F): -0.464 ----- 0.334 1.111 ----- 0.014
RESID 71 (Q): 0.041 ----- 1.993 0.613 -0.139 -0.308
RESID 72 (E): -0.273 ----- 0.289 -0.100 ----- 0.734
RESID 73 (Y): -0.977 ----- 2.791 ----- ----- 0.000
RESID 74 (V): 0.847 ----- -0.063 -6.782 2.575 0.401
RESID 75 (T): 7.324 ----- 3.535 -5.682 ----- 0.249
RESID 76 (F): -5.981 ----- 0.977 -0.789 ----- 0.260
RESID 77 (L): -0.998 ----- 1.902 0.507 ----- -0.094
RESID 78 (G): -2.016 ----- 0.754 0.613 ----- -0.299
RESID 79 (A): -0.871 ----- 3.114 0.249 ----- 0.005
RESID 80 (L): -0.985 ----- -0.626 -0.224 ----- 0.126
RESID 81 (A): -1.019 ----- 1.921 0.104 ----- 0.135
RESID 82 (L): -1.876 ----- 1.740 0.970 ----- -0.719
RESID 83 (I): 4.395 ----- -0.580 -5.161 ----- 0.981
RESID 84 (Y): 1.840 ----- -0.838 -5.418 ----- 0.241
RESID 85 (N): -0.214 ----- -2.119 0.300 ----- -0.611
RESID 86 (E): -0.238 ----- -0.802 ----- ----- 0.429
RESID 87 (A): -9.806 ----- ----- ----- ----- 0.716
RESID 88 (L): 1.217 ----- ----- 1.135 ----- 0.794
RESID 89 (K): 1.071 ----- -0.240 0.039 ----- 0.309
DATA CS_STAT_INFO N RMS: 3.011 ppm Count: 92 Average Difference: 0.431 +/- 2.996 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.698 ppm Count: 79 Average Difference: -1.003 +/- 1.379 ppm
DATA CS_STAT_INFO CA RMS: 1.904 ppm Count: 88 Average Difference: 0.297 +/- 1.891 ppm
DATA CS_STAT_INFO CB RMS: 2.250 ppm Count: 22 Average Difference: -0.743 +/- 2.173 ppm
DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 92 Average Difference: -0.139 +/- 0.571 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 116.901 1.726
RESID 3 (S): H 8.384 8.384 8.580 -0.196
RESID 4 (P): C 180.814 180.814 178.837 1.977
RESID 4 (P): CA 66.500 66.500 65.999 0.501
RESID 5 (L): N 119.501 119.501 117.783 1.718
RESID 5 (L): C 179.272 179.272 178.418 0.854
RESID 5 (L): CA 58.600 58.600 58.287 0.313
RESID 5 (L): H 9.386 9.386 8.049 1.337
RESID 6 (D): N 119.191 119.191 118.896 0.295
RESID 6 (D): C 182.313 182.313 178.914 3.399
RESID 6 (D): CA 58.000 58.000 57.948 0.052
RESID 6 (D): H 7.912 7.912 8.042 -0.130
RESID 7 (Q): N 117.979 117.979 118.829 -0.850
RESID 7 (Q): C 179.998 179.998 178.434 1.564
RESID 7 (Q): CA 58.900 58.900 58.483 0.417
RESID 7 (Q): H 8.065 8.065 8.314 -0.249
RESID 8 (A): N 124.008 124.008 123.520 0.488
RESID 8 (A): CA 55.500 55.500 55.268 0.232
RESID 8 (A): H 8.159 8.159 8.027 0.132
RESID 9 (I): C 179.258 179.258 178.432 0.826
RESID 9 (I): CA 64.900 64.900 63.115 1.785
RESID 10 (G): N 105.447 105.447 108.359 -2.912
RESID 10 (G): C 177.984 177.984 176.143 1.841
RESID 10 (G): CA 47.300 47.300 47.146 0.154
RESID 10 (G): H 8.062 8.062 8.347 -0.285
RESID 11 (L): N 124.755 124.755 123.022 1.733
RESID 11 (L): C 178.346 178.346 178.540 -0.194
RESID 11 (L): CA 58.000 58.000 57.703 0.297
RESID 11 (L): H 8.067 8.067 8.079 -0.012
RESID 12 (L): N 121.609 121.609 119.014 2.595
RESID 12 (L): C 182.560 182.560 179.738 2.822
RESID 12 (L): CA 59.000 59.000 58.006 0.994
RESID 12 (L): H 7.997 7.997 7.978 0.019
RESID 13 (V): N 119.951 119.951 119.368 0.583
RESID 13 (V): C 178.016 178.016 178.166 -0.150
RESID 13 (V): CA 67.100 67.100 65.485 1.615
RESID 13 (V): H 8.087 8.087 8.351 -0.264
RESID 14 (A): N 122.867 122.867 123.271 -0.404
RESID 14 (A): C 175.380 175.380 180.080 -4.700
RESID 14 (A): CA 55.600 55.600 55.424 0.176
RESID 14 (A): H 8.363 8.363 8.057 0.305
RESID 15 (I): N 118.496 118.496 119.107 -0.611
RESID 15 (I): C 178.058 178.058 177.637 0.421
RESID 15 (I): CA 64.800 64.800 65.329 -0.529
RESID 15 (I): H 8.787 8.787 7.998 0.789
RESID 16 (F): N 119.259 119.259 120.283 -1.024
RESID 16 (F): H 7.171 7.171 7.643 -0.472
RESID 17 (H): C 178.660 178.660 178.052 0.608
RESID 17 (H): CA 54.800 54.800 59.017 -4.217
RESID 17 (H): CB 30.000 30.000 29.610 0.390
RESID 18 (K): N 122.924 122.924 120.434 2.490
RESID 18 (K): C 180.221 180.221 178.337 1.884
RESID 18 (K): CA 58.800 58.800 59.383 -0.583
RESID 18 (K): CB 40.200 40.200 32.425 7.775
RESID 18 (K): H 8.880 8.880 8.005 0.875
RESID 19 (Y): N 120.227 120.227 115.618 4.609
RESID 19 (Y): C 178.435 178.435 177.771 0.664
RESID 19 (Y): CA 55.300 55.300 59.865 -4.565
RESID 19 (Y): H 8.879 8.879 7.726 1.153
RESID 20 (S): N 119.760 119.760 116.789 2.971
RESID 20 (S): C 178.376 178.376 176.517 1.859
RESID 20 (S): CA 56.900 56.900 60.607 -3.707
RESID 20 (S): CB 61.700 61.700 62.397 -0.696
RESID 20 (S): H 7.557 7.557 8.052 -0.495
RESID 21 (G): N 111.202 111.202 108.031 3.171
RESID 21 (G): C 174.862 174.862 175.090 -0.228
RESID 21 (G): CA 45.600 45.600 44.827 0.773
RESID 21 (G): H 7.696 7.696 7.529 0.167
RESID 22 (R): N 122.200 122.200 119.445 2.755
RESID 22 (R): C 178.336 178.336 176.877 1.459
RESID 22 (R): CA 59.500 59.500 57.737 1.763
RESID 22 (R): CB 30.500 30.500 30.845 -0.345
RESID 22 (R): H 7.311 7.311 7.648 -0.337
RESID 23 (E): N 115.984 115.984 115.878 0.106
RESID 23 (E): C 177.129 177.129 176.033 1.096
RESID 23 (E): CA 54.300 54.300 55.304 -1.004
RESID 23 (E): CB 33.200 33.200 32.239 0.961
RESID 23 (E): H 9.488 9.488 8.325 1.163
RESID 24 (G): N 114.031 114.031 110.938 3.093
RESID 24 (G): C 174.499 174.499 174.002 0.497
RESID 24 (G): CA 45.900 45.900 45.342 0.558
RESID 24 (G): H 9.048 9.048 8.457 0.591
RESID 25 (D): N 125.634 125.634 121.183 4.451
RESID 25 (D): C 177.998 177.998 177.646 0.352
RESID 25 (D): CA 55.000 55.000 53.830 1.170
RESID 25 (D): H 8.249 8.249 8.434 -0.185
RESID 26 (K): N 121.469 121.469 125.568 -4.099
RESID 26 (K): CA 57.600 57.600 58.069 -0.469
RESID 26 (K): CB 37.800 37.800 32.508 5.292
RESID 26 (K): H 9.043 9.043 8.538 0.505
RESID 27 (H): N 112.780 112.780 113.191 -0.411
RESID 27 (H): C 175.067 175.067 174.208 0.859
RESID 27 (H): CA 55.300 55.300 54.777 0.523
RESID 27 (H): CB 30.300 30.300 30.978 -0.678
RESID 27 (H): H 8.241 8.241 7.921 0.320
RESID 28 (T): N 106.447 106.447 110.440 -3.993
RESID 28 (T): C 174.469 174.469 173.325 1.144
RESID 28 (T): CA 60.000 60.000 60.125 -0.125
RESID 28 (T): H 7.248 7.248 7.405 -0.157
RESID 29 (L): N 125.037 125.037 124.773 0.264
RESID 29 (L): C 180.751 180.751 177.219 3.532
RESID 29 (L): CA 55.200 55.200 53.526 1.674
RESID 29 (L): CB 41.800 41.800 42.899 -1.099
RESID 29 (L): H 9.421 9.421 8.688 0.733
RESID 30 (S): N 131.373 131.373 121.241 10.132
RESID 30 (S): C 177.946 177.946 175.994 1.952
RESID 30 (S): CA 57.900 57.900 58.355 -0.455
RESID 30 (S): H 9.312 9.312 9.522 -0.210
RESID 31 (K): N 117.689 117.689 121.306 -3.617
RESID 31 (K): CA 57.800 57.800 59.575 -1.775
RESID 31 (K): H 9.659 9.659 8.898 0.761
RESID 32 (K): C 180.677 180.677 178.852 1.825
RESID 32 (K): CA 59.800 59.800 59.538 0.262
RESID 33 (E): N 120.336 120.336 120.021 0.315
RESID 33 (E): C 179.654 179.654 179.210 0.444
RESID 33 (E): CA 59.300 59.300 59.216 0.084
RESID 33 (E): H 7.608 7.608 7.931 -0.323
RESID 34 (L): N 117.303 117.303 120.626 -3.323
RESID 34 (L): C 179.420 179.420 177.933 1.487
RESID 34 (L): CA 58.200 58.200 57.694 0.506
RESID 34 (L): H 7.659 7.659 8.454 -0.795
RESID 35 (K): N 116.520 116.520 119.531 -3.011
RESID 35 (K): CA 60.700 60.700 60.048 0.652
RESID 35 (K): CB 32.000 32.000 32.128 -0.128
RESID 35 (K): H 7.731 7.731 7.897 -0.166
RESID 36 (E): N 118.365 118.365 120.358 -1.993
RESID 36 (E): C 177.868 177.868 178.570 -0.702
RESID 36 (E): CA 59.700 59.700 59.194 0.506
RESID 36 (E): CB 29.300 29.300 29.581 -0.281
RESID 36 (E): H 7.871 7.871 7.772 0.099
RESID 37 (L): N 121.068 121.068 120.417 0.651
RESID 37 (L): C 176.731 176.731 178.545 -1.814
RESID 37 (L): CA 59.500 59.500 57.672 1.828
RESID 37 (L): CB 42.700 42.700 41.771 0.929
RESID 37 (L): H 7.513 7.513 7.805 -0.292
RESID 38 (I): N 117.867 117.867 118.427 -0.560
RESID 38 (I): C 178.658 178.658 178.658 0.000
RESID 38 (I): CA 65.300 65.300 65.293 0.007
RESID 38 (I): H 8.206 8.206 7.985 0.221
RESID 39 (Q): N 114.147 114.147 117.852 -3.705
RESID 39 (Q): C 180.003 180.003 177.780 2.223
RESID 39 (Q): CA 59.500 59.500 58.695 0.805
RESID 39 (Q): H 8.238 8.238 8.241 -0.003
RESID 40 (K): N 115.051 115.051 116.999 -1.948
RESID 40 (K): C 180.483 180.483 178.021 2.462
RESID 40 (K): CA 57.500 57.500 57.610 -0.110
RESID 40 (K): H 8.298 8.298 7.704 0.594
RESID 41 (E): N 112.448 112.448 116.386 -3.938
RESID 41 (E): C 178.252 178.252 176.451 1.801
RESID 41 (E): CA 55.700 55.700 55.803 -0.103
RESID 41 (E): H 8.328 8.328 8.141 0.187
RESID 42 (L): N 118.693 118.693 122.595 -3.902
RESID 42 (L): C 179.377 179.377 178.069 1.308
RESID 42 (L): CA 53.300 53.300 54.232 -0.932
RESID 42 (L): H 7.361 7.361 7.761 -0.400
RESID 43 (T): N 125.535 125.535 122.617 2.918
RESID 43 (T): C 180.403 180.403 175.359 5.044
RESID 43 (T): CA 67.300 67.300 66.218 1.082
RESID 43 (T): H 9.926 9.926 8.754 1.172
RESID 44 (I): N 116.467 116.467 119.178 -2.711
RESID 44 (I): C 178.107 178.107 177.297 0.810
RESID 44 (I): CA 62.400 62.400 59.761 2.639
RESID 44 (I): CB 38.300 38.300 37.821 0.479
RESID 44 (I): H 8.214 8.214 7.847 0.367
RESID 45 (G): N 108.241 108.241 110.132 -1.891
RESID 45 (G): C 176.355 176.355 176.168 0.187
RESID 45 (G): CA 47.400 47.400 47.769 -0.369
RESID 45 (G): H 7.750 7.750 8.342 -0.592
RESID 46 (S): N 113.635 113.635 114.491 -0.856
RESID 46 (S): C 176.007 176.007 175.461 0.546
RESID 46 (S): CA 60.100 60.100 60.373 -0.273
RESID 46 (S): H 7.847 7.847 8.336 -0.489
RESID 47 (K): N 119.437 119.437 119.565 -0.128
RESID 47 (K): C 178.100 178.100 176.763 1.337
RESID 47 (K): CA 56.000 56.000 56.042 -0.042
RESID 47 (K): CB 33.400 33.400 33.336 0.064
RESID 47 (K): H 7.709 7.709 7.580 0.129
RESID 48 (L): N 120.169 120.169 121.680 -1.511
RESID 48 (L): C 178.009 178.009 176.912 1.097
RESID 48 (L): CA 55.000 55.000 54.916 0.084
RESID 48 (L): H 7.139 7.139 7.431 -0.292
RESID 49 (Q): N 121.739 121.739 121.299 0.440
RESID 49 (Q): C 179.051 179.051 176.632 2.419
RESID 49 (Q): CA 55.800 55.800 56.028 -0.228
RESID 49 (Q): H 7.917 7.917 8.354 -0.437
RESID 50 (D): N 119.121 119.121 123.283 -4.162
RESID 50 (D): C 178.335 178.335 178.107 0.228
RESID 50 (D): CA 59.300 59.300 57.705 1.595
RESID 50 (D): H 7.597 7.597 8.879 -1.282
RESID 51 (A): N 116.624 116.624 121.837 -5.213
RESID 51 (A): C 181.587 181.587 179.841 1.746
RESID 51 (A): CA 57.700 57.700 55.025 2.675
RESID 51 (A): H 7.560 7.560 8.356 -0.796
RESID 52 (E): N 118.931 118.931 118.744 0.187
RESID 52 (E): C 180.495 180.495 179.046 1.449
RESID 52 (E): CA 58.900 58.900 58.597 0.303
RESID 52 (E): H 8.511 8.511 7.511 1.000
RESID 53 (I): N 120.400 120.400 120.708 -0.308
RESID 53 (I): CA 59.000 59.000 65.301 -6.301
RESID 53 (I): H 7.905 7.905 8.106 -0.201
RESID 54 (A): C 181.477 181.477 179.279 2.198
RESID 54 (A): CA 55.600 55.600 55.315 0.285
RESID 55 (R): N 118.315 118.315 119.122 -0.807
RESID 55 (R): C 179.468 179.468 178.151 1.317
RESID 55 (R): CA 59.100 59.100 59.170 -0.071
RESID 55 (R): H 7.448 7.448 7.835 -0.387
RESID 56 (L): N 120.310 120.310 121.701 -1.391
RESID 56 (L): C 179.984 179.984 178.517 1.467
RESID 56 (L): CA 58.000 58.000 58.064 -0.064
RESID 56 (L): H 7.672 7.672 8.270 -0.598
RESID 57 (M): N 115.780 115.780 116.596 -0.816
RESID 57 (M): C 179.083 179.083 178.558 0.525
RESID 57 (M): H 8.354 8.354 8.330 0.024
RESID 58 (E): N 117.826 117.826 120.665 -2.839
RESID 58 (E): C 179.161 179.161 178.822 0.339
RESID 58 (E): CA 59.300 59.300 59.445 -0.145
RESID 58 (E): CB 31.100 31.100 29.277 1.823
RESID 58 (E): H 7.620 7.620 8.084 -0.464
RESID 59 (D): N 117.801 117.801 119.598 -1.797
RESID 59 (D): CA 57.200 57.200 56.986 0.214
RESID 59 (D): H 8.693 8.693 8.107 0.586
RESID 60 (L): N 117.370 117.370 118.513 -1.143
RESID 60 (L): C 179.216 179.216 177.280 1.936
RESID 60 (L): CA 56.200 56.200 57.144 -0.944
RESID 60 (L): H 8.159 8.159 7.733 0.426
RESID 61 (D): N 117.835 117.835 116.195 1.640
RESID 61 (D): C 178.473 178.473 176.530 1.943
RESID 61 (D): CA 52.800 52.800 54.106 -1.306
RESID 61 (D): CB 39.100 39.100 41.397 -2.297
RESID 61 (D): H 7.559 7.559 7.606 -0.047
RESID 62 (R): N 125.783 125.783 127.528 -1.745
RESID 62 (R): C 178.519 178.519 177.718 0.801
RESID 62 (R): CA 58.500 58.500 57.047 1.452
RESID 62 (R): CB 30.200 30.200 30.716 -0.516
RESID 62 (R): H 7.839 7.839 8.631 -0.792
RESID 63 (N): N 112.348 112.348 117.131 -4.783
RESID 63 (N): C 175.597 175.597 174.857 0.740
RESID 63 (N): CA 51.900 51.900 53.131 -1.231
RESID 63 (N): CB 36.700 36.700 38.570 -1.870
RESID 63 (N): H 7.899 7.899 7.844 0.055
RESID 64 (K): N 114.407 114.407 117.696 -3.289
RESID 64 (K): C 176.731 176.731 175.502 1.229
RESID 64 (K): CA 59.500 59.500 57.127 2.373
RESID 64 (K): H 7.485 7.485 8.430 -0.945
RESID 65 (D): N 117.880 117.880 120.200 -2.320
RESID 65 (D): C 177.981 177.981 176.260 1.721
RESID 65 (D): CA 52.900 52.900 54.068 -1.168
RESID 65 (D): H 8.184 8.184 8.278 -0.094
RESID 66 (Q): N 114.037 114.037 113.435 0.602
RESID 66 (Q): C 175.374 175.374 174.255 1.119
RESID 66 (Q): CA 57.900 57.900 57.917 -0.017
RESID 66 (Q): CB 26.200 26.200 26.681 -0.481
RESID 66 (Q): H 9.917 9.917 8.418 1.499
RESID 67 (E): N 117.611 117.611 117.166 0.445
RESID 67 (E): C 176.826 176.826 175.967 0.859
RESID 67 (E): CA 54.000 54.000 54.341 -0.341
RESID 67 (E): CB 33.100 33.100 32.710 0.390
RESID 67 (E): H 7.800 7.800 7.719 0.081
RESID 68 (V): N 126.064 126.064 126.128 -0.064
RESID 68 (V): C 177.398 177.398 175.632 1.766
RESID 68 (V): CA 61.100 61.100 61.395 -0.295
RESID 68 (V): CB 33.300 33.300 32.057 1.243
RESID 68 (V): H 9.656 9.656 8.860 0.796
RESID 69 (N): N 127.002 127.002 126.450 0.552
RESID 69 (N): C 175.438 175.438 176.145 -0.707
RESID 69 (N): CA 51.200 51.200 52.773 -1.573
RESID 69 (N): H 9.036 9.036 8.293 0.743
RESID 70 (F): N 119.437 119.437 119.636 -0.199
RESID 70 (F): C 177.652 177.652 177.292 0.360
RESID 70 (F): CA 63.300 63.300 62.038 1.262
RESID 70 (F): H 9.055 9.055 9.011 0.044
RESID 71 (Q): N 117.576 117.576 117.570 0.006
RESID 71 (Q): C 180.488 180.488 178.454 2.034
RESID 71 (Q): CA 60.100 60.100 59.255 0.845
RESID 71 (Q): CB 27.900 27.900 28.236 -0.336
RESID 71 (Q): H 8.273 8.273 8.516 -0.243
RESID 72 (E): N 119.971 119.971 119.901 0.070
RESID 72 (E): C 179.001 179.001 178.832 0.169
RESID 72 (E): CA 58.700 58.700 58.886 -0.186
RESID 72 (E): H 8.631 8.631 7.933 0.698
RESID 73 (Y): N 120.475 120.475 121.309 -0.834
RESID 73 (Y): C 180.040 180.040 177.254 2.786
RESID 73 (Y): H 7.721 7.721 7.693 0.028
RESID 74 (V): N 119.604 119.604 118.933 0.671
RESID 74 (V): C 177.821 177.821 177.819 0.002
RESID 74 (V): CA 60.200 60.200 66.961 -6.761
RESID 74 (V): CB 33.800 33.800 31.214 2.586
RESID 74 (V): H 8.147 8.147 7.952 0.195
RESID 75 (T): N 124.638 124.638 117.368 7.270
RESID 75 (T): C 179.971 179.971 176.465 3.506
RESID 75 (T): CA 60.600 60.600 66.160 -5.560
RESID 75 (T): H 7.714 7.714 7.536 0.178
RESID 76 (F): N 116.963 116.963 122.783 -5.820
RESID 76 (F): C 177.695 177.695 176.696 0.999
RESID 76 (F): CA 60.000 60.000 60.716 -0.716
RESID 76 (F): H 7.864 7.864 7.507 0.357
RESID 77 (L): N 117.568 117.568 118.575 -1.007
RESID 77 (L): C 180.668 180.668 178.764 1.904
RESID 77 (L): CA 57.800 57.800 57.259 0.541
RESID 77 (L): H 7.913 7.913 7.865 0.048
RESID 78 (G): N 104.257 104.257 106.216 -1.959
RESID 78 (G): C 176.062 176.062 175.291 0.771
RESID 78 (G): CA 47.600 47.600 46.990 0.610
RESID 78 (G): H 8.057 8.057 8.445 -0.388
RESID 79 (A): N 124.122 124.122 124.861 -0.739
RESID 79 (A): C 182.313 182.313 179.176 3.137
RESID 79 (A): CA 55.100 55.100 54.800 0.300
RESID 79 (A): H 7.804 7.804 7.729 0.075
RESID 80 (L): N 117.976 117.976 118.968 -0.992
RESID 80 (L): C 178.389 178.389 179.017 -0.628
RESID 80 (L): CA 57.400 57.400 57.626 -0.225
RESID 80 (L): H 8.045 8.045 7.916 0.129
RESID 81 (A): N 121.199 121.199 122.207 -1.008
RESID 81 (A): C 181.617 181.617 179.696 1.921
RESID 81 (A): CA 55.300 55.300 55.193 0.107
RESID 81 (A): H 8.152 8.152 8.019 0.133
RESID 82 (L): N 117.392 117.392 119.269 -1.877
RESID 82 (L): C 180.828 180.828 179.089 1.739
RESID 82 (L): CA 58.800 58.800 57.830 0.970
RESID 82 (L): H 7.238 7.238 7.956 -0.718
RESID 83 (I): N 124.342 124.342 119.938 4.404
RESID 83 (I): C 177.495 177.495 178.031 -0.536
RESID 83 (I): CA 60.500 60.500 65.693 -5.193
RESID 83 (I): H 8.726 8.726 7.747 0.979
RESID 84 (Y): N 120.026 120.026 118.250 1.776
RESID 84 (Y): C 177.236 177.236 178.090 -0.854
RESID 84 (Y): CA 56.900 56.900 62.332 -5.432
RESID 84 (Y): H 8.241 8.241 8.009 0.232
RESID 85 (N): N 117.125 117.125 117.329 -0.204
RESID 85 (N): C 175.508 175.508 177.630 -2.122
RESID 85 (N): CA 56.600 56.600 56.288 0.312
RESID 85 (N): H 7.681 7.681 8.292 -0.611
RESID 86 (E): N 119.756 119.756 120.119 -0.363
RESID 86 (E): C 177.821 177.821 178.709 -0.888
RESID 86 (E): H 8.790 8.790 8.335 0.455
RESID 87 (A): N 112.780 112.780 122.289 -9.509
RESID 87 (A): H 8.241 8.241 7.556 0.685
RESID 88 (L): N 118.627 118.627 117.177 1.450
RESID 88 (L): CA 57.900 57.900 56.739 1.161
RESID 88 (L): H 8.384 8.384 7.565 0.819
RESID 89 (K): N 118.552 118.552 117.248 1.304
RESID 89 (K): C 177.332 177.332 177.368 -0.036
RESID 89 (K): CA 56.900 56.900 57.238 -0.338
RESID 89 (K): H 7.854 7.854 7.498 0.356
N HA C CA CB H
RESID 4 (P): ----- ----- 1.977 0.501 ----- -----
RESID 5 (L): 1.718 ----- 0.854 0.313 ----- 1.337
RESID 6 (D): 0.295 ----- 3.399 0.052 ----- -0.130
RESID 7 (Q): -0.850 ----- 1.564 0.417 ----- -0.249
RESID 8 (A): 0.488 ----- ----- 0.232 ----- 0.132
RESID 9 (I): ----- ----- 0.826 1.785 ----- -----
RESID 10 (G): -2.912 ----- 1.841 0.154 ----- -0.285
RESID 11 (L): 1.733 ----- -0.194 0.297 ----- -0.012
RESID 12 (L): 2.595 ----- 2.822 0.994 ----- 0.019
RESID 13 (V): 0.583 ----- -0.150 1.615 ----- -0.264
RESID 14 (A): -0.404 ----- -4.700 0.176 ----- 0.305
RESID 15 (I): -0.611 ----- 0.421 -0.529 ----- 0.789
RESID 16 (F): -1.024 ----- ----- ----- ----- -0.472
RESID 17 (H): ----- ----- 0.608 -4.217 0.390 -----
RESID 18 (K): 2.490 ----- 1.884 -0.583 7.775 0.875
RESID 19 (Y): 4.609 ----- 0.664 -4.565 ----- 1.153
RESID 20 (S): 2.971 ----- 1.859 -3.707 -0.696 -0.495
RESID 21 (G): 3.171 ----- -0.228 0.773 ----- 0.167
RESID 22 (R): 2.755 ----- 1.459 1.763 -0.345 -0.337
RESID 23 (E): 0.106 ----- 1.096 -1.004 0.961 1.163
RESID 24 (G): 3.093 ----- 0.497 0.558 ----- 0.591
RESID 25 (D): 4.451 ----- 0.352 1.170 ----- -0.185
RESID 26 (K): -4.099 ----- ----- -0.469 5.292 0.505
RESID 27 (H): -0.411 ----- 0.859 0.523 -0.678 0.320
RESID 28 (T): -3.993 ----- 1.144 -0.125 ----- -0.157
RESID 29 (L): 0.264 ----- 3.532 1.674 -1.099 0.733
RESID 30 (S): 10.132 ----- 1.952 -0.455 ----- -0.210
RESID 31 (K): -3.617 ----- ----- -1.775 ----- 0.761
RESID 32 (K): ----- ----- 1.825 0.262 ----- -----
RESID 33 (E): 0.315 ----- 0.444 0.084 ----- -0.323
RESID 34 (L): -3.323 ----- 1.487 0.506 ----- -0.795
RESID 35 (K): -3.011 ----- ----- 0.652 -0.128 -0.166
RESID 36 (E): -1.993 ----- -0.702 0.506 -0.281 0.099
RESID 37 (L): 0.651 ----- -1.814 1.828 0.929 -0.292
RESID 38 (I): -0.560 ----- 0.000 0.007 ----- 0.221
RESID 39 (Q): -3.705 ----- 2.223 0.805 ----- -0.003
RESID 40 (K): -1.948 ----- 2.462 -0.110 ----- 0.594
RESID 41 (E): -3.938 ----- 1.801 -0.103 ----- 0.187
RESID 42 (L): -3.902 ----- 1.308 -0.932 ----- -0.400
RESID 43 (T): 2.918 ----- 5.044 1.082 ----- 1.172
RESID 44 (I): -2.711 ----- 0.810 2.639 0.479 0.367
RESID 45 (G): -1.891 ----- 0.187 -0.369 ----- -0.592
RESID 46 (S): -0.856 ----- 0.546 -0.273 ----- -0.489
RESID 47 (K): -0.128 ----- 1.337 -0.042 0.064 0.129
RESID 48 (L): -1.511 ----- 1.097 0.084 ----- -0.292
RESID 49 (Q): 0.440 ----- 2.419 -0.228 ----- -0.437
RESID 50 (D): -4.162 ----- 0.228 1.595 ----- -1.282
RESID 51 (A): -5.213 ----- 1.746 2.675 ----- -0.796
RESID 52 (E): 0.187 ----- 1.449 0.303 ----- 1.000
RESID 53 (I): -0.308 ----- ----- -6.301 ----- -0.201
RESID 54 (A): ----- ----- 2.198 0.285 ----- -----
RESID 55 (R): -0.807 ----- 1.317 -0.071 ----- -0.387
RESID 56 (L): -1.391 ----- 1.467 -0.064 ----- -0.598
RESID 57 (M): -0.816 ----- 0.525 ----- ----- 0.024
RESID 58 (E): -2.839 ----- 0.339 -0.145 1.823 -0.464
RESID 59 (D): -1.797 ----- ----- 0.214 ----- 0.586
RESID 60 (L): -1.143 ----- 1.936 -0.944 ----- 0.426
RESID 61 (D): 1.640 ----- 1.943 -1.306 -2.297 -0.047
RESID 62 (R): -1.745 ----- 0.801 1.452 -0.516 -0.792
RESID 63 (N): -4.783 ----- 0.740 -1.231 -1.870 0.055
RESID 64 (K): -3.289 ----- 1.229 2.373 ----- -0.945
RESID 65 (D): -2.320 ----- 1.721 -1.168 ----- -0.094
RESID 66 (Q): 0.602 ----- 1.119 -0.017 -0.481 1.499
RESID 67 (E): 0.445 ----- 0.859 -0.341 0.390 0.081
RESID 68 (V): -0.064 ----- 1.766 -0.295 1.243 0.796
RESID 69 (N): 0.552 ----- -0.707 -1.573 ----- 0.743
RESID 70 (F): -0.199 ----- 0.360 1.262 ----- 0.044
RESID 71 (Q): 0.006 ----- 2.034 0.845 -0.336 -0.243
RESID 72 (E): 0.070 ----- 0.169 -0.186 ----- 0.698
RESID 73 (Y): -0.834 ----- 2.786 ----- ----- 0.028
RESID 74 (V): 0.671 ----- 0.002 -6.761 2.586 0.195
RESID 75 (T): 7.270 ----- 3.506 -5.560 ----- 0.178
RESID 76 (F): -5.820 ----- 0.999 -0.716 ----- 0.357
RESID 77 (L): -1.007 ----- 1.904 0.541 ----- 0.048
RESID 78 (G): -1.959 ----- 0.771 0.610 ----- -0.388
RESID 79 (A): -0.739 ----- 3.137 0.300 ----- 0.075
RESID 80 (L): -0.992 ----- -0.628 -0.225 ----- 0.129
RESID 81 (A): -1.008 ----- 1.921 0.107 ----- 0.133
RESID 82 (L): -1.877 ----- 1.739 0.970 ----- -0.718
RESID 83 (I): 4.404 ----- -0.536 -5.193 ----- 0.979
RESID 84 (Y): 1.776 ----- -0.854 -5.432 ----- 0.232
RESID 85 (N): -0.204 ----- -2.122 0.312 ----- -0.611
RESID 86 (E): -0.363 ----- -0.888 ----- ----- 0.455
RESID 87 (A): -9.509 ----- ----- ----- ----- 0.685
RESID 88 (L): 1.450 ----- ----- 1.161 ----- 0.819
RESID 89 (K): 1.304 ----- -0.036 -0.338 ----- 0.356
DATA CS_STAT_INFO N RMS: 2.989 ppm Count: 92 Average Difference: 0.405 +/- 2.978 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.708 ppm Count: 79 Average Difference: -1.009 +/- 1.386 ppm
DATA CS_STAT_INFO CA RMS: 1.913 ppm Count: 88 Average Difference: 0.314 +/- 1.898 ppm
DATA CS_STAT_INFO CB RMS: 2.277 ppm Count: 22 Average Difference: -0.600 +/- 2.248 ppm
DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 92 Average Difference: -0.131 +/- 0.562 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 116.904 1.723
RESID 3 (S): H 8.384 8.384 8.582 -0.198
RESID 4 (P): C 180.814 180.814 178.839 1.975
RESID 4 (P): CA 66.500 66.500 66.003 0.497
RESID 5 (L): N 119.501 119.501 117.794 1.707
RESID 5 (L): C 179.272 179.272 178.422 0.850
RESID 5 (L): CA 58.600 58.600 58.292 0.307
RESID 5 (L): H 9.386 9.386 8.051 1.335
RESID 6 (D): N 119.191 119.191 118.887 0.304
RESID 6 (D): C 182.313 182.313 178.915 3.398
RESID 6 (D): CA 58.000 58.000 57.947 0.053
RESID 6 (D): H 7.912 7.912 8.044 -0.132
RESID 7 (Q): N 117.979 117.979 118.830 -0.851
RESID 7 (Q): C 179.998 179.998 178.437 1.561
RESID 7 (Q): CA 58.900 58.900 58.485 0.415
RESID 7 (Q): H 8.065 8.065 8.316 -0.251
RESID 8 (A): N 124.008 124.008 123.516 0.492
RESID 8 (A): CA 55.500 55.500 55.270 0.230
RESID 8 (A): H 8.159 8.159 8.030 0.129
RESID 9 (I): C 179.258 179.258 178.434 0.824
RESID 9 (I): CA 64.900 64.900 63.121 1.778
RESID 10 (G): N 105.447 105.447 108.358 -2.911
RESID 10 (G): C 177.984 177.984 176.139 1.845
RESID 10 (G): CA 47.300 47.300 47.145 0.154
RESID 10 (G): H 8.062 8.062 8.349 -0.287
RESID 11 (L): N 124.755 124.755 123.022 1.733
RESID 11 (L): C 178.346 178.346 178.543 -0.197
RESID 11 (L): CA 58.000 58.000 57.705 0.295
RESID 11 (L): H 8.067 8.067 8.082 -0.015
RESID 12 (L): N 121.609 121.609 118.995 2.614
RESID 12 (L): C 182.560 182.560 179.746 2.814
RESID 12 (L): CA 59.000 59.000 58.006 0.994
RESID 12 (L): H 7.997 7.997 7.988 0.009
RESID 13 (V): N 119.951 119.951 119.369 0.582
RESID 13 (V): C 178.016 178.016 178.147 -0.131
RESID 13 (V): CA 67.100 67.100 65.448 1.653
RESID 13 (V): H 8.087 8.087 8.352 -0.265
RESID 14 (A): N 122.867 122.867 123.269 -0.402
RESID 14 (A): C 175.380 175.380 180.075 -4.695
RESID 14 (A): CA 55.600 55.600 55.419 0.180
RESID 14 (A): H 8.363 8.363 8.054 0.309
RESID 15 (I): N 118.496 118.496 119.104 -0.608
RESID 15 (I): C 178.058 178.058 177.634 0.424
RESID 15 (I): CA 64.800 64.800 65.333 -0.533
RESID 15 (I): H 8.787 8.787 7.999 0.788
RESID 16 (F): N 119.259 119.259 120.257 -0.998
RESID 16 (F): H 7.171 7.171 7.621 -0.450
RESID 17 (H): C 178.660 178.660 178.049 0.611
RESID 17 (H): CA 54.800 54.800 59.015 -4.215
RESID 17 (H): CB 30.000 30.000 29.605 0.395
RESID 18 (K): N 122.924 122.924 120.428 2.496
RESID 18 (K): C 180.221 180.221 178.338 1.883
RESID 18 (K): CA 58.800 58.800 59.381 -0.581
RESID 18 (K): CB 40.200 40.200 32.424 7.776
RESID 18 (K): H 8.880 8.880 8.000 0.880
RESID 19 (Y): N 120.227 120.227 115.619 4.608
RESID 19 (Y): C 178.435 178.435 177.779 0.656
RESID 19 (Y): CA 55.300 55.300 59.860 -4.560
RESID 19 (Y): H 8.879 8.879 7.723 1.156
RESID 20 (S): N 119.760 119.760 116.778 2.982
RESID 20 (S): C 178.376 178.376 176.508 1.868
RESID 20 (S): CA 56.900 56.900 60.609 -3.709
RESID 20 (S): CB 61.700 61.700 62.403 -0.703
RESID 20 (S): H 7.557 7.557 8.047 -0.490
RESID 21 (G): N 111.202 111.202 108.008 3.194
RESID 21 (G): C 174.862 174.862 175.089 -0.227
RESID 21 (G): CA 45.600 45.600 44.820 0.780
RESID 21 (G): H 7.696 7.696 7.525 0.171
RESID 22 (R): N 122.200 122.200 119.431 2.769
RESID 22 (R): C 178.336 178.336 176.872 1.464
RESID 22 (R): CA 59.500 59.500 57.733 1.767
RESID 22 (R): CB 30.500 30.500 30.845 -0.345
RESID 22 (R): H 7.311 7.311 7.653 -0.342
RESID 23 (E): N 115.984 115.984 115.895 0.089
RESID 23 (E): C 177.129 177.129 176.071 1.058
RESID 23 (E): CA 54.300 54.300 55.302 -1.002
RESID 23 (E): CB 33.200 33.200 32.245 0.955
RESID 23 (E): H 9.488 9.488 8.397 1.091
RESID 24 (G): N 114.031 114.031 110.946 3.085
RESID 24 (G): C 174.499 174.499 174.007 0.492
RESID 24 (G): CA 45.900 45.900 45.338 0.562
RESID 24 (G): H 9.048 9.048 8.464 0.584
RESID 25 (D): N 125.634 125.634 121.167 4.467
RESID 25 (D): C 177.998 177.998 177.650 0.348
RESID 25 (D): CA 55.000 55.000 53.863 1.137
RESID 25 (D): H 8.249 8.249 8.431 -0.182
RESID 26 (K): N 121.469 121.469 125.565 -4.096
RESID 26 (K): CA 57.600 57.600 58.081 -0.481
RESID 26 (K): CB 37.800 37.800 32.506 5.294
RESID 26 (K): H 9.043 9.043 8.538 0.505
RESID 27 (H): N 112.780 112.780 113.249 -0.469
RESID 27 (H): C 175.067 175.067 174.129 0.938
RESID 27 (H): CA 55.300 55.300 54.797 0.503
RESID 27 (H): CB 30.300 30.300 30.948 -0.648
RESID 27 (H): H 8.241 8.241 7.951 0.290
RESID 28 (T): N 106.447 106.447 110.248 -3.801
RESID 28 (T): C 174.469 174.469 173.262 1.207
RESID 28 (T): CA 60.000 60.000 60.215 -0.215
RESID 28 (T): H 7.248 7.248 7.412 -0.164
RESID 29 (L): N 125.037 125.037 124.514 0.523
RESID 29 (L): C 180.751 180.751 177.196 3.555
RESID 29 (L): CA 55.200 55.200 53.499 1.701
RESID 29 (L): CB 41.800 41.800 42.878 -1.078
RESID 29 (L): H 9.421 9.421 8.519 0.902
RESID 30 (S): N 131.373 131.373 120.890 10.483
RESID 30 (S): C 177.946 177.946 175.937 2.009
RESID 30 (S): CA 57.900 57.900 58.188 -0.288
RESID 30 (S): H 9.312 9.312 9.475 -0.163
RESID 31 (K): N 117.689 117.689 121.456 -3.767
RESID 31 (K): CA 57.800 57.800 59.577 -1.777
RESID 31 (K): H 9.659 9.659 8.880 0.779
RESID 32 (K): C 180.677 180.677 178.854 1.823
RESID 32 (K): CA 59.800 59.800 59.533 0.267
RESID 33 (E): N 120.336 120.336 120.015 0.321
RESID 33 (E): C 179.654 179.654 179.212 0.442
RESID 33 (E): CA 59.300 59.300 59.219 0.081
RESID 33 (E): H 7.608 7.608 7.933 -0.325
RESID 34 (L): N 117.303 117.303 120.631 -3.328
RESID 34 (L): C 179.420 179.420 177.924 1.496
RESID 34 (L): CA 58.200 58.200 57.693 0.507
RESID 34 (L): H 7.659 7.659 8.457 -0.798
RESID 35 (K): N 116.520 116.520 119.524 -3.004
RESID 35 (K): CA 60.700 60.700 60.045 0.655
RESID 35 (K): CB 32.000 32.000 32.125 -0.125
RESID 35 (K): H 7.731 7.731 7.892 -0.161
RESID 36 (E): N 118.365 118.365 120.354 -1.989
RESID 36 (E): C 177.868 177.868 178.579 -0.711
RESID 36 (E): CA 59.700 59.700 59.198 0.502
RESID 36 (E): CB 29.300 29.300 29.589 -0.289
RESID 36 (E): H 7.871 7.871 7.772 0.099
RESID 37 (L): N 121.068 121.068 120.421 0.647
RESID 37 (L): C 176.731 176.731 178.545 -1.814
RESID 37 (L): CA 59.500 59.500 57.676 1.824
RESID 37 (L): CB 42.700 42.700 41.770 0.930
RESID 37 (L): H 7.513 7.513 7.809 -0.296
RESID 38 (I): N 117.867 117.867 118.420 -0.553
RESID 38 (I): C 178.658 178.658 178.661 -0.003
RESID 38 (I): CA 65.300 65.300 65.287 0.014
RESID 38 (I): H 8.206 8.206 7.970 0.236
RESID 39 (Q): N 114.147 114.147 117.844 -3.697
RESID 39 (Q): C 180.003 180.003 177.784 2.219
RESID 39 (Q): CA 59.500 59.500 58.696 0.804
RESID 39 (Q): H 8.238 8.238 8.240 -0.002
RESID 40 (K): N 115.051 115.051 117.008 -1.957
RESID 40 (K): C 180.483 180.483 178.027 2.456
RESID 40 (K): CA 57.500 57.500 57.617 -0.117
RESID 40 (K): H 8.298 8.298 7.711 0.587
RESID 41 (E): N 112.448 112.448 116.392 -3.944
RESID 41 (E): C 178.252 178.252 176.455 1.797
RESID 41 (E): CA 55.700 55.700 55.810 -0.110
RESID 41 (E): H 8.328 8.328 8.152 0.176
RESID 42 (L): N 118.693 118.693 122.599 -3.906
RESID 42 (L): C 179.377 179.377 178.071 1.306
RESID 42 (L): CA 53.300 53.300 54.237 -0.937
RESID 42 (L): H 7.361 7.361 7.776 -0.415
RESID 43 (T): N 125.535 125.535 123.058 2.477
RESID 43 (T): C 180.403 180.403 175.732 4.671
RESID 43 (T): CA 67.300 67.300 66.464 0.836
RESID 43 (T): H 9.926 9.926 8.839 1.087
RESID 44 (I): N 116.467 116.467 119.456 -2.989
RESID 44 (I): C 178.107 178.107 177.069 1.038
RESID 44 (I): CA 62.400 62.400 59.564 2.836
RESID 44 (I): CB 38.300 38.300 37.764 0.536
RESID 44 (I): H 8.214 8.214 7.956 0.258
RESID 45 (G): N 108.241 108.241 110.119 -1.878
RESID 45 (G): C 176.355 176.355 176.171 0.184
RESID 45 (G): CA 47.400 47.400 47.765 -0.365
RESID 45 (G): H 7.750 7.750 8.349 -0.599
RESID 46 (S): N 113.635 113.635 114.461 -0.826
RESID 46 (S): C 176.007 176.007 175.456 0.551
RESID 46 (S): CA 60.100 60.100 60.388 -0.288
RESID 46 (S): H 7.847 7.847 8.338 -0.491
RESID 47 (K): N 119.437 119.437 119.577 -0.140
RESID 47 (K): C 178.100 178.100 176.760 1.340
RESID 47 (K): CA 56.000 56.000 56.041 -0.041
RESID 47 (K): CB 33.400 33.400 33.339 0.061
RESID 47 (K): H 7.709 7.709 7.580 0.129
RESID 48 (L): N 120.169 120.169 121.674 -1.505
RESID 48 (L): C 178.009 178.009 176.911 1.098
RESID 48 (L): CA 55.000 55.000 54.914 0.086
RESID 48 (L): H 7.139 7.139 7.433 -0.294
RESID 49 (Q): N 121.739 121.739 121.283 0.456
RESID 49 (Q): C 179.051 179.051 176.632 2.419
RESID 49 (Q): CA 55.800 55.800 56.026 -0.226
RESID 49 (Q): H 7.917 7.917 8.353 -0.436
RESID 50 (D): N 119.121 119.121 123.268 -4.147
RESID 50 (D): C 178.335 178.335 178.106 0.229
RESID 50 (D): CA 59.300 59.300 57.702 1.598
RESID 50 (D): H 7.597 7.597 8.880 -1.283
RESID 51 (A): N 116.624 116.624 121.844 -5.220
RESID 51 (A): C 181.587 181.587 179.839 1.748
RESID 51 (A): CA 57.700 57.700 55.026 2.674
RESID 51 (A): H 7.560 7.560 8.355 -0.795
RESID 52 (E): N 118.931 118.931 118.742 0.189
RESID 52 (E): C 180.495 180.495 179.049 1.446
RESID 52 (E): CA 58.900 58.900 58.602 0.298
RESID 52 (E): H 8.511 8.511 7.512 0.999
RESID 53 (I): N 120.400 120.400 120.708 -0.308
RESID 53 (I): CA 59.000 59.000 65.300 -6.300
RESID 53 (I): H 7.905 7.905 8.109 -0.204
RESID 54 (A): C 181.477 181.477 179.282 2.195
RESID 54 (A): CA 55.600 55.600 55.318 0.282
RESID 55 (R): N 118.315 118.315 119.127 -0.812
RESID 55 (R): C 179.468 179.468 178.156 1.312
RESID 55 (R): CA 59.100 59.100 59.175 -0.075
RESID 55 (R): H 7.448 7.448 7.838 -0.390
RESID 56 (L): N 120.310 120.310 121.710 -1.400
RESID 56 (L): C 179.984 179.984 178.524 1.460
RESID 56 (L): CA 58.000 58.000 58.084 -0.084
RESID 56 (L): H 7.672 7.672 8.282 -0.610
RESID 57 (M): N 115.780 115.780 116.651 -0.871
RESID 57 (M): C 179.083 179.083 178.578 0.505
RESID 57 (M): H 8.354 8.354 8.344 0.010
RESID 58 (E): N 117.826 117.826 120.665 -2.839
RESID 58 (E): C 179.161 179.161 178.950 0.211
RESID 58 (E): CA 59.300 59.300 59.460 -0.160
RESID 58 (E): CB 31.100 31.100 29.272 1.828
RESID 58 (E): H 7.620 7.620 8.094 -0.474
RESID 59 (D): N 117.801 117.801 119.798 -1.997
RESID 59 (D): CA 57.200 57.200 57.029 0.171
RESID 59 (D): H 8.693 8.693 8.130 0.563
RESID 60 (L): N 117.370 117.370 118.873 -1.503
RESID 60 (L): C 179.216 179.216 177.544 1.672
RESID 60 (L): CA 56.200 56.200 57.209 -1.009
RESID 60 (L): H 8.159 8.159 7.833 0.326
RESID 61 (D): N 117.835 117.835 116.603 1.232
RESID 61 (D): C 178.473 178.473 176.522 1.951
RESID 61 (D): CA 52.800 52.800 53.560 -0.761
RESID 61 (D): CB 39.100 39.100 40.561 -1.461
RESID 61 (D): H 7.559 7.559 7.697 -0.138
RESID 62 (R): N 125.783 125.783 126.410 -0.627
RESID 62 (R): C 178.519 178.519 177.798 0.721
RESID 62 (R): CA 58.500 58.500 57.498 1.002
RESID 62 (R): CB 30.200 30.200 30.203 -0.003
RESID 62 (R): H 7.839 7.839 8.422 -0.583
RESID 63 (N): N 112.348 112.348 116.568 -4.220
RESID 63 (N): C 175.597 175.597 175.086 0.511
RESID 63 (N): CA 51.900 51.900 53.226 -1.326
RESID 63 (N): CB 36.700 36.700 38.352 -1.652
RESID 63 (N): H 7.899 7.899 7.945 -0.046
RESID 64 (K): N 114.407 114.407 116.468 -2.061
RESID 64 (K): C 176.731 176.731 175.487 1.244
RESID 64 (K): CA 59.500 59.500 57.032 2.468
RESID 64 (K): H 7.485 7.485 8.410 -0.925
RESID 65 (D): N 117.880 117.880 118.304 -0.424
RESID 65 (D): C 177.981 177.981 176.367 1.614
RESID 65 (D): CA 52.900 52.900 53.974 -1.074
RESID 65 (D): H 8.184 8.184 8.323 -0.139
RESID 66 (Q): N 114.037 114.037 113.405 0.632
RESID 66 (Q): C 175.374 175.374 174.136 1.238
RESID 66 (Q): CA 57.900 57.900 57.850 0.050
RESID 66 (Q): CB 26.200 26.200 26.524 -0.324
RESID 66 (Q): H 9.917 9.917 8.234 1.683
RESID 67 (E): N 117.611 117.611 117.201 0.410
RESID 67 (E): C 176.826 176.826 175.991 0.835
RESID 67 (E): CA 54.000 54.000 54.448 -0.448
RESID 67 (E): CB 33.100 33.100 32.539 0.561
RESID 67 (E): H 7.800 7.800 7.973 -0.173
RESID 68 (V): N 126.064 126.064 126.700 -0.636
RESID 68 (V): C 177.398 177.398 175.834 1.564
RESID 68 (V): CA 61.100 61.100 61.832 -0.732
RESID 68 (V): CB 33.300 33.300 31.790 1.510
RESID 68 (V): H 9.656 9.656 8.816 0.840
RESID 69 (N): N 127.002 127.002 126.094 0.908
RESID 69 (N): C 175.438 175.438 176.161 -0.723
RESID 69 (N): CA 51.200 51.200 52.675 -1.474
RESID 69 (N): H 9.036 9.036 7.946 1.090
RESID 70 (F): N 119.437 119.437 119.414 0.023
RESID 70 (F): C 177.652 177.652 177.259 0.393
RESID 70 (F): CA 63.300 63.300 61.968 1.333
RESID 70 (F): H 9.055 9.055 8.949 0.106
RESID 71 (Q): N 117.576 117.576 117.373 0.203
RESID 71 (Q): C 180.488 180.488 178.529 1.959
RESID 71 (Q): CA 60.100 60.100 59.216 0.884
RESID 71 (Q): CB 27.900 27.900 28.314 -0.414
RESID 71 (Q): H 8.273 8.273 8.332 -0.059
RESID 72 (E): N 119.971 119.971 119.750 0.221
RESID 72 (E): C 179.001 179.001 178.765 0.236
RESID 72 (E): CA 58.700 58.700 58.581 0.119
RESID 72 (E): H 8.631 8.631 7.894 0.737
RESID 73 (Y): N 120.475 120.475 121.623 -1.148
RESID 73 (Y): C 180.040 180.040 177.248 2.792
RESID 73 (Y): H 7.721 7.721 7.936 -0.215
RESID 74 (V): N 119.604 119.604 118.672 0.932
RESID 74 (V): C 177.821 177.821 177.769 0.052
RESID 74 (V): CA 60.200 60.200 66.939 -6.739
RESID 74 (V): CB 33.800 33.800 31.186 2.614
RESID 74 (V): H 8.147 8.147 7.920 0.227
RESID 75 (T): N 124.638 124.638 117.285 7.353
RESID 75 (T): C 179.971 179.971 176.419 3.552
RESID 75 (T): CA 60.600 60.600 66.314 -5.714
RESID 75 (T): H 7.714 7.714 7.412 0.302
RESID 76 (F): N 116.963 116.963 122.574 -5.611
RESID 76 (F): C 177.695 177.695 176.693 1.002
RESID 76 (F): CA 60.000 60.000 60.736 -0.736
RESID 76 (F): H 7.864 7.864 7.434 0.430
RESID 77 (L): N 117.568 117.568 118.751 -1.183
RESID 77 (L): C 180.668 180.668 178.763 1.905
RESID 77 (L): CA 57.800 57.800 57.251 0.549
RESID 77 (L): H 7.913 7.913 7.588 0.325
RESID 78 (G): N 104.257 104.257 106.282 -2.025
RESID 78 (G): C 176.062 176.062 175.311 0.751
RESID 78 (G): CA 47.600 47.600 47.004 0.596
RESID 78 (G): H 8.057 8.057 8.556 -0.499
RESID 79 (A): N 124.122 124.122 124.858 -0.736
RESID 79 (A): C 182.313 182.313 179.178 3.135
RESID 79 (A): CA 55.100 55.100 54.808 0.292
RESID 79 (A): H 7.804 7.804 7.781 0.023
RESID 80 (L): N 117.976 117.976 118.966 -0.990
RESID 80 (L): C 178.389 178.389 179.016 -0.627
RESID 80 (L): CA 57.400 57.400 57.626 -0.226
RESID 80 (L): H 8.045 8.045 7.914 0.131
RESID 81 (A): N 121.199 121.199 122.208 -1.009
RESID 81 (A): C 181.617 181.617 179.697 1.920
RESID 81 (A): CA 55.300 55.300 55.193 0.107
RESID 81 (A): H 8.152 8.152 8.018 0.134
RESID 82 (L): N 117.392 117.392 119.270 -1.878
RESID 82 (L): C 180.828 180.828 179.087 1.741
RESID 82 (L): CA 58.800 58.800 57.827 0.973
RESID 82 (L): H 7.238 7.238 7.955 -0.717
RESID 83 (I): N 124.342 124.342 119.942 4.400
RESID 83 (I): C 177.495 177.495 178.030 -0.535
RESID 83 (I): CA 60.500 60.500 65.695 -5.195
RESID 83 (I): H 8.726 8.726 7.747 0.979
RESID 84 (Y): N 120.026 120.026 118.247 1.779
RESID 84 (Y): C 177.236 177.236 178.090 -0.854
RESID 84 (Y): CA 56.900 56.900 62.331 -5.431
RESID 84 (Y): H 8.241 8.241 8.009 0.232
RESID 85 (N): N 117.125 117.125 117.337 -0.212
RESID 85 (N): C 175.508 175.508 177.636 -2.128
RESID 85 (N): CA 56.600 56.600 56.285 0.315
RESID 85 (N): H 7.681 7.681 8.288 -0.607
RESID 86 (E): N 119.756 119.756 120.258 -0.502
RESID 86 (E): C 177.821 177.821 178.644 -0.823
RESID 86 (E): H 8.790 8.790 8.347 0.443
RESID 87 (A): N 112.780 112.780 122.470 -9.690
RESID 87 (A): H 8.241 8.241 7.669 0.572
RESID 88 (L): N 118.627 118.627 117.286 1.341
RESID 88 (L): CA 57.900 57.900 56.757 1.143
RESID 88 (L): H 8.384 8.384 7.605 0.779
RESID 89 (K): N 118.552 118.552 118.165 0.387
RESID 89 (K): C 177.332 177.332 177.601 -0.269
RESID 89 (K): CA 56.900 56.900 57.372 -0.472
RESID 89 (K): H 7.854 7.854 7.467 0.387
N HA C CA CB H
RESID 4 (P): ----- ----- 1.975 0.497 ----- -----
RESID 5 (L): 1.707 ----- 0.850 0.307 ----- 1.335
RESID 6 (D): 0.304 ----- 3.398 0.053 ----- -0.132
RESID 7 (Q): -0.851 ----- 1.561 0.415 ----- -0.251
RESID 8 (A): 0.492 ----- ----- 0.230 ----- 0.129
RESID 9 (I): ----- ----- 0.824 1.778 ----- -----
RESID 10 (G): -2.911 ----- 1.845 0.154 ----- -0.287
RESID 11 (L): 1.733 ----- -0.197 0.295 ----- -0.015
RESID 12 (L): 2.614 ----- 2.814 0.994 ----- 0.009
RESID 13 (V): 0.582 ----- -0.131 1.653 ----- -0.265
RESID 14 (A): -0.402 ----- -4.695 0.180 ----- 0.309
RESID 15 (I): -0.608 ----- 0.424 -0.533 ----- 0.788
RESID 16 (F): -0.998 ----- ----- ----- ----- -0.450
RESID 17 (H): ----- ----- 0.611 -4.215 0.395 -----
RESID 18 (K): 2.496 ----- 1.883 -0.581 7.776 0.880
RESID 19 (Y): 4.608 ----- 0.656 -4.560 ----- 1.156
RESID 20 (S): 2.982 ----- 1.868 -3.709 -0.703 -0.490
RESID 21 (G): 3.194 ----- -0.227 0.780 ----- 0.171
RESID 22 (R): 2.769 ----- 1.464 1.767 -0.345 -0.342
RESID 23 (E): 0.089 ----- 1.058 -1.002 0.955 1.091
RESID 24 (G): 3.085 ----- 0.492 0.562 ----- 0.584
RESID 25 (D): 4.467 ----- 0.348 1.137 ----- -0.182
RESID 26 (K): -4.096 ----- ----- -0.481 5.294 0.505
RESID 27 (H): -0.469 ----- 0.938 0.503 -0.648 0.290
RESID 28 (T): -3.801 ----- 1.207 -0.215 ----- -0.164
RESID 29 (L): 0.523 ----- 3.555 1.701 -1.078 0.902
RESID 30 (S): 10.483 ----- 2.009 -0.288 ----- -0.163
RESID 31 (K): -3.767 ----- ----- -1.777 ----- 0.779
RESID 32 (K): ----- ----- 1.823 0.267 ----- -----
RESID 33 (E): 0.321 ----- 0.442 0.081 ----- -0.325
RESID 34 (L): -3.328 ----- 1.496 0.507 ----- -0.798
RESID 35 (K): -3.004 ----- ----- 0.655 -0.125 -0.161
RESID 36 (E): -1.989 ----- -0.711 0.502 -0.289 0.099
RESID 37 (L): 0.647 ----- -1.814 1.824 0.930 -0.296
RESID 38 (I): -0.553 ----- -0.003 0.014 ----- 0.236
RESID 39 (Q): -3.697 ----- 2.219 0.804 ----- -0.002
RESID 40 (K): -1.957 ----- 2.456 -0.117 ----- 0.587
RESID 41 (E): -3.944 ----- 1.797 -0.110 ----- 0.176
RESID 42 (L): -3.906 ----- 1.306 -0.937 ----- -0.415
RESID 43 (T): 2.477 ----- 4.671 0.836 ----- 1.087
RESID 44 (I): -2.989 ----- 1.038 2.836 0.536 0.258
RESID 45 (G): -1.878 ----- 0.184 -0.365 ----- -0.599
RESID 46 (S): -0.826 ----- 0.551 -0.288 ----- -0.491
RESID 47 (K): -0.140 ----- 1.340 -0.041 0.061 0.129
RESID 48 (L): -1.505 ----- 1.098 0.086 ----- -0.294
RESID 49 (Q): 0.456 ----- 2.419 -0.226 ----- -0.436
RESID 50 (D): -4.147 ----- 0.229 1.598 ----- -1.283
RESID 51 (A): -5.220 ----- 1.748 2.674 ----- -0.795
RESID 52 (E): 0.189 ----- 1.446 0.298 ----- 0.999
RESID 53 (I): -0.308 ----- ----- -6.300 ----- -0.204
RESID 54 (A): ----- ----- 2.195 0.282 ----- -----
RESID 55 (R): -0.812 ----- 1.312 -0.075 ----- -0.390
RESID 56 (L): -1.400 ----- 1.460 -0.084 ----- -0.610
RESID 57 (M): -0.871 ----- 0.505 ----- ----- 0.010
RESID 58 (E): -2.839 ----- 0.211 -0.160 1.828 -0.474
RESID 59 (D): -1.997 ----- ----- 0.171 ----- 0.563
RESID 60 (L): -1.503 ----- 1.672 -1.009 ----- 0.326
RESID 61 (D): 1.232 ----- 1.951 -0.761 -1.461 -0.138
RESID 62 (R): -0.627 ----- 0.721 1.002 -0.003 -0.583
RESID 63 (N): -4.220 ----- 0.511 -1.326 -1.652 -0.046
RESID 64 (K): -2.061 ----- 1.244 2.468 ----- -0.925
RESID 65 (D): -0.424 ----- 1.614 -1.074 ----- -0.139
RESID 66 (Q): 0.632 ----- 1.238 0.050 -0.324 1.683
RESID 67 (E): 0.410 ----- 0.835 -0.448 0.561 -0.173
RESID 68 (V): -0.636 ----- 1.564 -0.732 1.510 0.840
RESID 69 (N): 0.908 ----- -0.723 -1.474 ----- 1.090
RESID 70 (F): 0.023 ----- 0.393 1.333 ----- 0.106
RESID 71 (Q): 0.203 ----- 1.959 0.884 -0.414 -0.059
RESID 72 (E): 0.221 ----- 0.236 0.119 ----- 0.737
RESID 73 (Y): -1.148 ----- 2.792 ----- ----- -0.215
RESID 74 (V): 0.932 ----- 0.052 -6.739 2.614 0.227
RESID 75 (T): 7.353 ----- 3.552 -5.714 ----- 0.302
RESID 76 (F): -5.611 ----- 1.002 -0.736 ----- 0.430
RESID 77 (L): -1.183 ----- 1.905 0.549 ----- 0.325
RESID 78 (G): -2.025 ----- 0.751 0.596 ----- -0.499
RESID 79 (A): -0.736 ----- 3.135 0.292 ----- 0.023
RESID 80 (L): -0.990 ----- -0.627 -0.226 ----- 0.131
RESID 81 (A): -1.009 ----- 1.920 0.107 ----- 0.134
RESID 82 (L): -1.878 ----- 1.741 0.973 ----- -0.717
RESID 83 (I): 4.400 ----- -0.535 -5.195 ----- 0.979
RESID 84 (Y): 1.779 ----- -0.854 -5.431 ----- 0.232
RESID 85 (N): -0.212 ----- -2.128 0.315 ----- -0.607
RESID 86 (E): -0.502 ----- -0.823 ----- ----- 0.443
RESID 87 (A): -9.690 ----- ----- ----- ----- 0.572
RESID 88 (L): 1.341 ----- ----- 1.143 ----- 0.779
RESID 89 (K): 0.387 ----- -0.269 -0.472 ----- 0.387
DATA CS_STAT_INFO N RMS: 2.986 ppm Count: 92 Average Difference: 0.401 +/- 2.975 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.690 ppm Count: 79 Average Difference: -0.998 +/- 1.372 ppm
DATA CS_STAT_INFO CA RMS: 1.916 ppm Count: 88 Average Difference: 0.317 +/- 1.901 ppm
DATA CS_STAT_INFO CB RMS: 2.245 ppm Count: 22 Average Difference: -0.701 +/- 2.183 ppm
DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 92 Average Difference: -0.133 +/- 0.572 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 118.065 0.562
RESID 3 (S): H 8.384 8.384 8.632 -0.248
RESID 4 (P): C 180.814 180.814 178.724 2.090
RESID 4 (P): CA 66.500 66.500 65.973 0.527
RESID 5 (L): N 119.501 119.501 118.186 1.315
RESID 5 (L): C 179.272 179.272 178.481 0.791
RESID 5 (L): CA 58.600 58.600 58.182 0.418
RESID 5 (L): H 9.386 9.386 8.133 1.253
RESID 6 (D): N 119.191 119.191 118.276 0.915
RESID 6 (D): C 182.313 182.313 179.071 3.242
RESID 6 (D): CA 58.000 58.000 57.655 0.345
RESID 6 (D): H 7.912 7.912 7.942 -0.030
RESID 7 (Q): N 117.979 117.979 119.079 -1.100
RESID 7 (Q): C 179.998 179.998 178.429 1.569
RESID 7 (Q): CA 58.900 58.900 58.637 0.263
RESID 7 (Q): H 8.065 8.065 8.114 -0.049
RESID 8 (A): N 124.008 124.008 123.378 0.630
RESID 8 (A): CA 55.500 55.500 55.239 0.261
RESID 8 (A): H 8.159 8.159 8.122 0.037
RESID 9 (I): C 179.258 179.258 178.410 0.848
RESID 9 (I): CA 64.900 64.900 63.168 1.732
RESID 10 (G): N 105.447 105.447 108.207 -2.760
RESID 10 (G): C 177.984 177.984 176.209 1.775
RESID 10 (G): CA 47.300 47.300 47.164 0.136
RESID 10 (G): H 8.062 8.062 8.335 -0.273
RESID 11 (L): N 124.755 124.755 122.886 1.869
RESID 11 (L): C 178.346 178.346 178.582 -0.236
RESID 11 (L): CA 58.000 58.000 57.801 0.199
RESID 11 (L): H 8.067 8.067 8.115 -0.048
RESID 12 (L): N 121.609 121.609 119.093 2.516
RESID 12 (L): C 182.560 182.560 179.412 3.148
RESID 12 (L): CA 59.000 59.000 58.201 0.799
RESID 12 (L): H 7.997 7.997 7.994 0.003
RESID 13 (V): N 119.951 119.951 118.699 1.252
RESID 13 (V): C 178.016 178.016 178.136 -0.120
RESID 13 (V): CA 67.100 67.100 66.110 0.990
RESID 13 (V): H 8.087 8.087 8.170 -0.083
RESID 14 (A): N 122.867 122.867 123.333 -0.466
RESID 14 (A): C 175.380 175.380 180.066 -4.686
RESID 14 (A): CA 55.600 55.600 55.365 0.235
RESID 14 (A): H 8.363 8.363 8.009 0.354
RESID 15 (I): N 118.496 118.496 118.927 -0.431
RESID 15 (I): C 178.058 178.058 177.818 0.240
RESID 15 (I): CA 64.800 64.800 65.132 -0.332
RESID 15 (I): H 8.787 8.787 7.891 0.896
RESID 16 (F): N 119.259 119.259 121.050 -1.791
RESID 16 (F): H 7.171 7.171 7.723 -0.552
RESID 17 (H): C 178.660 178.660 177.822 0.838
RESID 17 (H): CA 54.800 54.800 56.383 -1.583
RESID 17 (H): CB 30.000 30.000 29.361 0.639
RESID 18 (K): N 122.924 122.924 120.953 1.971
RESID 18 (K): C 180.221 180.221 177.026 3.195
RESID 18 (K): CA 58.800 58.800 58.631 0.169
RESID 18 (K): CB 40.200 40.200 32.352 7.848
RESID 18 (K): H 8.880 8.880 7.739 1.141
RESID 19 (Y): N 120.227 120.227 115.119 5.108
RESID 19 (Y): C 178.435 178.435 175.000 3.435
RESID 19 (Y): CA 55.300 55.300 58.487 -3.187
RESID 19 (Y): H 8.879 8.879 7.488 1.391
RESID 20 (S): N 119.760 119.760 115.445 4.315
RESID 20 (S): C 178.376 178.376 175.480 2.896
RESID 20 (S): CA 56.900 56.900 59.150 -2.249
RESID 20 (S): CB 61.700 61.700 62.250 -0.550
RESID 20 (S): H 7.557 7.557 7.624 -0.067
RESID 21 (G): N 111.202 111.202 115.317 -4.115
RESID 21 (G): C 174.862 174.862 173.915 0.947
RESID 21 (G): CA 45.600 45.600 44.905 0.695
RESID 21 (G): H 7.696 7.696 8.639 -0.943
RESID 22 (R): N 122.200 122.200 119.240 2.960
RESID 22 (R): C 178.336 178.336 176.067 2.269
RESID 22 (R): CA 59.500 59.500 57.553 1.947
RESID 22 (R): CB 30.500 30.500 31.764 -1.264
RESID 22 (R): H 7.311 7.311 9.020 -1.709
RESID 23 (E): N 115.984 115.984 118.912 -2.928
RESID 23 (E): C 177.129 177.129 175.937 1.192
RESID 23 (E): CA 54.300 54.300 55.938 -1.638
RESID 23 (E): CB 33.200 33.200 31.383 1.817
RESID 23 (E): H 9.488 9.488 7.917 1.571
RESID 24 (G): N 114.031 114.031 113.959 0.072
RESID 24 (G): C 174.499 174.499 173.695 0.804
RESID 24 (G): CA 45.900 45.900 45.074 0.826
RESID 24 (G): H 9.048 9.048 8.637 0.411
RESID 25 (D): N 125.634 125.634 122.412 3.222
RESID 25 (D): C 177.998 177.998 175.058 2.940
RESID 25 (D): CA 55.000 55.000 52.708 2.292
RESID 25 (D): H 8.249 8.249 8.388 -0.139
RESID 26 (K): N 121.469 121.469 117.828 3.641
RESID 26 (K): CA 57.600 57.600 56.260 1.340
RESID 26 (K): CB 37.800 37.800 33.483 4.317
RESID 26 (K): H 9.043 9.043 8.606 0.437
RESID 27 (H): N 112.780 112.780 116.540 -3.760
RESID 27 (H): C 175.067 175.067 174.003 1.064
RESID 27 (H): CA 55.300 55.300 56.421 -1.121
RESID 27 (H): CB 30.300 30.300 31.388 -1.088
RESID 27 (H): H 8.241 8.241 8.572 -0.331
RESID 28 (T): N 106.447 106.447 109.622 -3.175
RESID 28 (T): C 174.469 174.469 172.647 1.822
RESID 28 (T): CA 60.000 60.000 60.247 -0.247
RESID 28 (T): H 7.248 7.248 7.541 -0.293
RESID 29 (L): N 125.037 125.037 121.048 3.989
RESID 29 (L): C 180.751 180.751 176.113 4.638
RESID 29 (L): CA 55.200 55.200 53.557 1.643
RESID 29 (L): CB 41.800 41.800 45.106 -3.306
RESID 29 (L): H 9.421 9.421 8.456 0.965
RESID 30 (S): N 131.373 131.373 119.692 11.681
RESID 30 (S): C 177.946 177.946 176.130 1.816
RESID 30 (S): CA 57.900 57.900 57.732 0.168
RESID 30 (S): H 9.312 9.312 9.662 -0.350
RESID 31 (K): N 117.689 117.689 118.843 -1.154
RESID 31 (K): CA 57.800 57.800 57.838 -0.038
RESID 31 (K): H 9.659 9.659 8.857 0.802
RESID 32 (K): C 180.677 180.677 177.971 2.706
RESID 32 (K): CA 59.800 59.800 58.493 1.307
RESID 33 (E): N 120.336 120.336 121.013 -0.677
RESID 33 (E): C 179.654 179.654 179.137 0.517
RESID 33 (E): CA 59.300 59.300 59.514 -0.214
RESID 33 (E): H 7.608 7.608 7.665 -0.057
RESID 34 (L): N 117.303 117.303 120.581 -3.278
RESID 34 (L): C 179.420 179.420 178.121 1.299
RESID 34 (L): CA 58.200 58.200 58.239 -0.039
RESID 34 (L): H 7.659 7.659 8.304 -0.645
RESID 35 (K): N 116.520 116.520 119.419 -2.899
RESID 35 (K): CA 60.700 60.700 59.990 0.710
RESID 35 (K): CB 32.000 32.000 31.713 0.287
RESID 35 (K): H 7.731 7.731 8.245 -0.514
RESID 36 (E): N 118.365 118.365 119.137 -0.772
RESID 36 (E): C 177.868 177.868 178.746 -0.878
RESID 36 (E): CA 59.700 59.700 59.127 0.573
RESID 36 (E): CB 29.300 29.300 29.714 -0.414
RESID 36 (E): H 7.871 7.871 7.641 0.230
RESID 37 (L): N 121.068 121.068 120.759 0.309
RESID 37 (L): C 176.731 176.731 178.581 -1.850
RESID 37 (L): CA 59.500 59.500 57.779 1.720
RESID 37 (L): CB 42.700 42.700 41.716 0.984
RESID 37 (L): H 7.513 7.513 7.496 0.017
RESID 38 (I): N 117.867 117.867 118.373 -0.506
RESID 38 (I): C 178.658 178.658 178.473 0.185
RESID 38 (I): CA 65.300 65.300 65.294 0.006
RESID 38 (I): H 8.206 8.206 8.073 0.133
RESID 39 (Q): N 114.147 114.147 116.407 -2.260
RESID 39 (Q): C 180.003 180.003 177.117 2.886
RESID 39 (Q): CA 59.500 59.500 58.192 1.308
RESID 39 (Q): H 8.238 8.238 8.137 0.101
RESID 40 (K): N 115.051 115.051 118.743 -3.692
RESID 40 (K): C 180.483 180.483 177.672 2.811
RESID 40 (K): CA 57.500 57.500 57.612 -0.112
RESID 40 (K): H 8.298 8.298 7.578 0.720
RESID 41 (E): N 112.448 112.448 117.411 -4.963
RESID 41 (E): C 178.252 178.252 176.926 1.326
RESID 41 (E): CA 55.700 55.700 56.639 -0.939
RESID 41 (E): H 8.328 8.328 8.356 -0.028
RESID 42 (L): N 118.693 118.693 121.780 -3.087
RESID 42 (L): C 179.377 179.377 177.030 2.347
RESID 42 (L): CA 53.300 53.300 54.003 -0.703
RESID 42 (L): H 7.361 7.361 7.368 -0.007
RESID 43 (T): N 125.535 125.535 121.870 3.665
RESID 43 (T): C 180.403 180.403 176.159 4.244
RESID 43 (T): CA 67.300 67.300 66.530 0.770
RESID 43 (T): H 9.926 9.926 8.723 1.203
RESID 44 (I): N 116.467 116.467 118.928 -2.461
RESID 44 (I): C 178.107 178.107 177.542 0.565
RESID 44 (I): CA 62.400 62.400 60.848 1.552
RESID 44 (I): CB 38.300 38.300 37.885 0.415
RESID 44 (I): H 8.214 8.214 7.985 0.229
RESID 45 (G): N 108.241 108.241 108.763 -0.522
RESID 45 (G): C 176.355 176.355 176.125 0.230
RESID 45 (G): CA 47.400 47.400 47.284 0.116
RESID 45 (G): H 7.750 7.750 7.509 0.241
RESID 46 (S): N 113.635 113.635 114.935 -1.300
RESID 46 (S): C 176.007 176.007 174.578 1.429
RESID 46 (S): CA 60.100 60.100 59.868 0.232
RESID 46 (S): H 7.847 7.847 7.892 -0.045
RESID 47 (K): N 119.437 119.437 120.076 -0.639
RESID 47 (K): C 178.100 178.100 175.397 2.703
RESID 47 (K): CA 56.000 56.000 55.866 0.134
RESID 47 (K): CB 33.400 33.400 33.484 -0.084
RESID 47 (K): H 7.709 7.709 7.668 0.041
RESID 48 (L): N 120.169 120.169 120.555 -0.386
RESID 48 (L): C 178.009 178.009 176.512 1.497
RESID 48 (L): CA 55.000 55.000 53.830 1.170
RESID 48 (L): H 7.139 7.139 7.423 -0.283
RESID 49 (Q): N 121.739 121.739 119.837 1.902
RESID 49 (Q): C 179.051 179.051 176.621 2.430
RESID 49 (Q): CA 55.800 55.800 55.640 0.160
RESID 49 (Q): H 7.917 7.917 8.312 -0.395
RESID 50 (D): N 119.121 119.121 124.325 -5.204
RESID 50 (D): C 178.335 178.335 177.642 0.693
RESID 50 (D): CA 59.300 59.300 57.760 1.540
RESID 50 (D): H 7.597 7.597 8.977 -1.380
RESID 51 (A): N 116.624 116.624 122.375 -5.751
RESID 51 (A): C 181.587 181.587 179.695 1.892
RESID 51 (A): CA 57.700 57.700 55.340 2.360
RESID 51 (A): H 7.560 7.560 8.469 -0.909
RESID 52 (E): N 118.931 118.931 118.863 0.068
RESID 52 (E): C 180.495 180.495 179.145 1.350
RESID 52 (E): CA 58.900 58.900 58.899 0.001
RESID 52 (E): H 8.511 8.511 8.333 0.178
RESID 53 (I): N 120.400 120.400 120.297 0.103
RESID 53 (I): CA 59.000 59.000 65.177 -6.177
RESID 53 (I): H 7.905 7.905 8.454 -0.549
RESID 54 (A): C 181.477 181.477 179.300 2.177
RESID 54 (A): CA 55.600 55.600 55.302 0.298
RESID 55 (R): N 118.315 118.315 119.156 -0.841
RESID 55 (R): C 179.468 179.468 178.487 0.981
RESID 55 (R): CA 59.100 59.100 58.933 0.167
RESID 55 (R): H 7.448 7.448 7.830 -0.382
RESID 56 (L): N 120.310 120.310 121.329 -1.019
RESID 56 (L): C 179.984 179.984 178.720 1.264
RESID 56 (L): CA 58.000 58.000 57.920 0.080
RESID 56 (L): H 7.672 7.672 8.248 -0.576
RESID 57 (M): N 115.780 115.780 116.197 -0.417
RESID 57 (M): C 179.083 179.083 178.855 0.228
RESID 57 (M): H 8.354 8.354 8.337 0.017
RESID 58 (E): N 117.826 117.826 120.215 -2.389
RESID 58 (E): C 179.161 179.161 177.733 1.428
RESID 58 (E): CA 59.300 59.300 58.128 1.172
RESID 58 (E): CB 31.100 31.100 29.058 2.042
RESID 58 (E): H 7.620 7.620 7.848 -0.228
RESID 59 (D): N 117.801 117.801 120.717 -2.916
RESID 59 (D): CA 57.200 57.200 57.434 -0.233
RESID 59 (D): H 8.693 8.693 7.959 0.734
RESID 60 (L): N 117.370 117.370 117.663 -0.293
RESID 60 (L): C 179.216 179.216 177.234 1.982
RESID 60 (L): CA 56.200 56.200 56.851 -0.651
RESID 60 (L): H 8.159 8.159 7.382 0.777
RESID 61 (D): N 117.835 117.835 119.242 -1.407
RESID 61 (D): C 178.473 178.473 176.408 2.065
RESID 61 (D): CA 52.800 52.800 55.083 -2.283
RESID 61 (D): CB 39.100 39.100 39.938 -0.838
RESID 61 (D): H 7.559 7.559 7.863 -0.304
RESID 62 (R): N 125.783 125.783 123.819 1.964
RESID 62 (R): C 178.519 178.519 177.261 1.258
RESID 62 (R): CA 58.500 58.500 57.792 0.708
RESID 62 (R): CB 30.200 30.200 30.295 -0.095
RESID 62 (R): H 7.839 7.839 8.287 -0.448
RESID 63 (N): N 112.348 112.348 116.325 -3.977
RESID 63 (N): C 175.597 175.597 174.396 1.201
RESID 63 (N): CA 51.900 51.900 52.386 -0.486
RESID 63 (N): CB 36.700 36.700 38.612 -1.913
RESID 63 (N): H 7.899 7.899 8.138 -0.239
RESID 64 (K): N 114.407 114.407 117.481 -3.074
RESID 64 (K): C 176.731 176.731 175.199 1.532
RESID 64 (K): CA 59.500 59.500 57.301 2.199
RESID 64 (K): H 7.485 7.485 7.745 -0.260
RESID 65 (D): N 117.880 117.880 119.616 -1.736
RESID 65 (D): C 177.981 177.981 176.618 1.363
RESID 65 (D): CA 52.900 52.900 54.097 -1.198
RESID 65 (D): H 8.184 8.184 9.288 -1.104
RESID 66 (Q): N 114.037 114.037 114.138 -0.101
RESID 66 (Q): C 175.374 175.374 174.708 0.666
RESID 66 (Q): CA 57.900 57.900 57.830 0.070
RESID 66 (Q): CB 26.200 26.200 26.265 -0.065
RESID 66 (Q): H 9.917 9.917 8.921 0.996
RESID 67 (E): N 117.611 117.611 118.255 -0.644
RESID 67 (E): C 176.826 176.826 175.740 1.086
RESID 67 (E): CA 54.000 54.000 54.432 -0.432
RESID 67 (E): CB 33.100 33.100 30.194 2.906
RESID 67 (E): H 7.800 7.800 8.564 -0.764
RESID 68 (V): N 126.064 126.064 125.061 1.003
RESID 68 (V): C 177.398 177.398 175.892 1.506
RESID 68 (V): CA 61.100 61.100 63.824 -2.724
RESID 68 (V): CB 33.300 33.300 31.215 2.085
RESID 68 (V): H 9.656 9.656 8.058 1.598
RESID 69 (N): N 127.002 127.002 126.573 0.429
RESID 69 (N): C 175.438 175.438 175.653 -0.215
RESID 69 (N): CA 51.200 51.200 51.884 -0.684
RESID 69 (N): H 9.036 9.036 9.703 -0.667
RESID 70 (F): N 119.437 119.437 119.390 0.047
RESID 70 (F): C 177.652 177.652 177.185 0.467
RESID 70 (F): CA 63.300 63.300 62.376 0.924
RESID 70 (F): H 9.055 9.055 9.086 -0.031
RESID 71 (Q): N 117.576 117.576 116.712 0.864
RESID 71 (Q): C 180.488 180.488 178.448 2.040
RESID 71 (Q): CA 60.100 60.100 59.188 0.912
RESID 71 (Q): CB 27.900 27.900 28.399 -0.499
RESID 71 (Q): H 8.273 8.273 8.467 -0.194
RESID 72 (E): N 119.971 119.971 119.604 0.367
RESID 72 (E): C 179.001 179.001 179.339 -0.338
RESID 72 (E): CA 58.700 58.700 59.140 -0.440
RESID 72 (E): H 8.631 8.631 7.766 0.865
RESID 73 (Y): N 120.475 120.475 122.567 -2.092
RESID 73 (Y): C 180.040 180.040 176.915 3.125
RESID 73 (Y): H 7.721 7.721 8.408 -0.687
RESID 74 (V): N 119.604 119.604 118.853 0.751
RESID 74 (V): C 177.821 177.821 177.408 0.413
RESID 74 (V): CA 60.200 60.200 67.087 -6.887
RESID 74 (V): CB 33.800 33.800 30.773 3.027
RESID 74 (V): H 8.147 8.147 7.939 0.208
RESID 75 (T): N 124.638 124.638 115.854 8.784
RESID 75 (T): C 179.971 179.971 176.250 3.721
RESID 75 (T): CA 60.600 60.600 66.702 -6.102
RESID 75 (T): H 7.714 7.714 7.496 0.218
RESID 76 (F): N 116.963 116.963 122.700 -5.737
RESID 76 (F): C 177.695 177.695 176.184 1.511
RESID 76 (F): CA 60.000 60.000 60.379 -0.379
RESID 76 (F): H 7.864 7.864 7.504 0.360
RESID 77 (L): N 117.568 117.568 119.287 -1.719
RESID 77 (L): C 180.668 180.668 178.726 1.942
RESID 77 (L): CA 57.800 57.800 57.331 0.469
RESID 77 (L): H 7.913 7.913 7.550 0.363
RESID 78 (G): N 104.257 104.257 106.201 -1.944
RESID 78 (G): C 176.062 176.062 175.301 0.761
RESID 78 (G): CA 47.600 47.600 47.053 0.547
RESID 78 (G): H 8.057 8.057 8.508 -0.451
RESID 79 (A): N 124.122 124.122 125.095 -0.973
RESID 79 (A): C 182.313 182.313 179.575 2.738
RESID 79 (A): CA 55.100 55.100 54.815 0.285
RESID 79 (A): H 7.804 7.804 7.527 0.277
RESID 80 (L): N 117.976 117.976 119.127 -1.151
RESID 80 (L): C 178.389 178.389 179.116 -0.727
RESID 80 (L): CA 57.400 57.400 57.661 -0.261
RESID 80 (L): H 8.045 8.045 7.759 0.286
RESID 81 (A): N 121.199 121.199 121.890 -0.691
RESID 81 (A): C 181.617 181.617 179.699 1.918
RESID 81 (A): CA 55.300 55.300 55.097 0.203
RESID 81 (A): H 8.152 8.152 7.955 0.197
RESID 82 (L): N 117.392 117.392 119.613 -2.221
RESID 82 (L): C 180.828 180.828 179.200 1.628
RESID 82 (L): CA 58.800 58.800 57.958 0.842
RESID 82 (L): H 7.238 7.238 8.092 -0.854
RESID 83 (I): N 124.342 124.342 119.358 4.984
RESID 83 (I): C 177.495 177.495 178.118 -0.623
RESID 83 (I): CA 60.500 60.500 65.562 -5.062
RESID 83 (I): H 8.726 8.726 8.086 0.640
RESID 84 (Y): N 120.026 120.026 119.052 0.974
RESID 84 (Y): C 177.236 177.236 178.232 -0.996
RESID 84 (Y): CA 56.900 56.900 62.436 -5.536
RESID 84 (Y): H 8.241 8.241 8.553 -0.312
RESID 85 (N): N 117.125 117.125 116.395 0.730
RESID 85 (N): C 175.508 175.508 177.760 -2.252
RESID 85 (N): CA 56.600 56.600 55.707 0.893
RESID 85 (N): H 7.681 7.681 8.098 -0.417
RESID 86 (E): N 119.756 119.756 119.910 -0.154
RESID 86 (E): C 177.821 177.821 178.472 -0.651
RESID 86 (E): H 8.790 8.790 8.304 0.486
RESID 87 (A): N 112.780 112.780 120.886 -8.106
RESID 87 (A): H 8.241 8.241 7.793 0.448
RESID 88 (L): N 118.627 118.627 117.335 1.292
RESID 88 (L): CA 57.900 57.900 56.133 1.768
RESID 88 (L): H 8.384 8.384 7.377 1.007
RESID 89 (K): N 118.552 118.552 118.763 -0.211
RESID 89 (K): C 177.332 177.332 177.566 -0.234
RESID 89 (K): CA 56.900 56.900 57.316 -0.416
RESID 89 (K): H 7.854 7.854 7.705 0.149
N HA C CA CB H
RESID 4 (P): ----- ----- 2.090 0.527 ----- -----
RESID 5 (L): 1.315 ----- 0.791 0.418 ----- 1.253
RESID 6 (D): 0.915 ----- 3.242 0.345 ----- -0.030
RESID 7 (Q): -1.100 ----- 1.569 0.263 ----- -0.049
RESID 8 (A): 0.630 ----- ----- 0.261 ----- 0.037
RESID 9 (I): ----- ----- 0.848 1.732 ----- -----
RESID 10 (G): -2.760 ----- 1.775 0.136 ----- -0.273
RESID 11 (L): 1.869 ----- -0.236 0.199 ----- -0.048
RESID 12 (L): 2.516 ----- 3.148 0.799 ----- 0.003
RESID 13 (V): 1.252 ----- -0.120 0.990 ----- -0.083
RESID 14 (A): -0.466 ----- -4.686 0.235 ----- 0.354
RESID 15 (I): -0.431 ----- 0.240 -0.332 ----- 0.896
RESID 16 (F): -1.791 ----- ----- ----- ----- -0.552
RESID 17 (H): ----- ----- 0.838 -1.583 0.639 -----
RESID 18 (K): 1.971 ----- 3.195 0.169 7.848 1.141
RESID 19 (Y): 5.108 ----- 3.435 -3.187 ----- 1.391
RESID 20 (S): 4.315 ----- 2.896 -2.249 -0.550 -0.067
RESID 21 (G): -4.115 ----- 0.947 0.695 ----- -0.943
RESID 22 (R): 2.960 ----- 2.269 1.947 -1.264 -1.709
RESID 23 (E): -2.928 ----- 1.192 -1.638 1.817 1.571
RESID 24 (G): 0.072 ----- 0.804 0.826 ----- 0.411
RESID 25 (D): 3.222 ----- 2.940 2.292 ----- -0.139
RESID 26 (K): 3.641 ----- ----- 1.340 4.317 0.437
RESID 27 (H): -3.760 ----- 1.064 -1.121 -1.088 -0.331
RESID 28 (T): -3.175 ----- 1.822 -0.247 ----- -0.293
RESID 29 (L): 3.989 ----- 4.638 1.643 -3.306 0.965
RESID 30 (S): 11.681 ----- 1.816 0.168 ----- -0.350
RESID 31 (K): -1.154 ----- ----- -0.038 ----- 0.802
RESID 32 (K): ----- ----- 2.706 1.307 ----- -----
RESID 33 (E): -0.677 ----- 0.517 -0.214 ----- -0.057
RESID 34 (L): -3.278 ----- 1.299 -0.039 ----- -0.645
RESID 35 (K): -2.899 ----- ----- 0.710 0.287 -0.514
RESID 36 (E): -0.772 ----- -0.878 0.573 -0.414 0.230
RESID 37 (L): 0.309 ----- -1.850 1.720 0.984 0.017
RESID 38 (I): -0.506 ----- 0.185 0.006 ----- 0.133
RESID 39 (Q): -2.260 ----- 2.886 1.308 ----- 0.101
RESID 40 (K): -3.692 ----- 2.811 -0.112 ----- 0.720
RESID 41 (E): -4.963 ----- 1.326 -0.939 ----- -0.028
RESID 42 (L): -3.087 ----- 2.347 -0.703 ----- -0.007
RESID 43 (T): 3.665 ----- 4.244 0.770 ----- 1.203
RESID 44 (I): -2.461 ----- 0.565 1.552 0.415 0.229
RESID 45 (G): -0.522 ----- 0.230 0.116 ----- 0.241
RESID 46 (S): -1.300 ----- 1.429 0.232 ----- -0.045
RESID 47 (K): -0.639 ----- 2.703 0.134 -0.084 0.041
RESID 48 (L): -0.386 ----- 1.497 1.170 ----- -0.283
RESID 49 (Q): 1.902 ----- 2.430 0.160 ----- -0.395
RESID 50 (D): -5.204 ----- 0.693 1.540 ----- -1.380
RESID 51 (A): -5.751 ----- 1.892 2.360 ----- -0.909
RESID 52 (E): 0.068 ----- 1.350 0.001 ----- 0.178
RESID 53 (I): 0.103 ----- ----- -6.177 ----- -0.549
RESID 54 (A): ----- ----- 2.177 0.298 ----- -----
RESID 55 (R): -0.841 ----- 0.981 0.167 ----- -0.382
RESID 56 (L): -1.019 ----- 1.264 0.080 ----- -0.576
RESID 57 (M): -0.417 ----- 0.228 ----- ----- 0.017
RESID 58 (E): -2.389 ----- 1.428 1.172 2.042 -0.228
RESID 59 (D): -2.916 ----- ----- -0.233 ----- 0.734
RESID 60 (L): -0.293 ----- 1.982 -0.651 ----- 0.777
RESID 61 (D): -1.407 ----- 2.065 -2.283 -0.838 -0.304
RESID 62 (R): 1.964 ----- 1.258 0.708 -0.095 -0.448
RESID 63 (N): -3.977 ----- 1.201 -0.486 -1.913 -0.239
RESID 64 (K): -3.074 ----- 1.532 2.199 ----- -0.260
RESID 65 (D): -1.736 ----- 1.363 -1.198 ----- -1.104
RESID 66 (Q): -0.101 ----- 0.666 0.070 -0.065 0.996
RESID 67 (E): -0.644 ----- 1.086 -0.432 2.906 -0.764
RESID 68 (V): 1.003 ----- 1.506 -2.724 2.085 1.598
RESID 69 (N): 0.429 ----- -0.215 -0.684 ----- -0.667
RESID 70 (F): 0.047 ----- 0.467 0.924 ----- -0.031
RESID 71 (Q): 0.864 ----- 2.040 0.912 -0.499 -0.194
RESID 72 (E): 0.367 ----- -0.338 -0.440 ----- 0.865
RESID 73 (Y): -2.092 ----- 3.125 ----- ----- -0.687
RESID 74 (V): 0.751 ----- 0.413 -6.887 3.027 0.208
RESID 75 (T): 8.784 ----- 3.721 -6.102 ----- 0.218
RESID 76 (F): -5.737 ----- 1.511 -0.379 ----- 0.360
RESID 77 (L): -1.719 ----- 1.942 0.469 ----- 0.363
RESID 78 (G): -1.944 ----- 0.761 0.547 ----- -0.451
RESID 79 (A): -0.973 ----- 2.738 0.285 ----- 0.277
RESID 80 (L): -1.151 ----- -0.727 -0.261 ----- 0.286
RESID 81 (A): -0.691 ----- 1.918 0.203 ----- 0.197
RESID 82 (L): -2.221 ----- 1.628 0.842 ----- -0.854
RESID 83 (I): 4.984 ----- -0.623 -5.062 ----- 0.640
RESID 84 (Y): 0.974 ----- -0.996 -5.536 ----- -0.312
RESID 85 (N): 0.730 ----- -2.252 0.893 ----- -0.417
RESID 86 (E): -0.154 ----- -0.651 ----- ----- 0.486
RESID 87 (A): -8.106 ----- ----- ----- ----- 0.448
RESID 88 (L): 1.292 ----- ----- 1.768 ----- 1.007
RESID 89 (K): -0.211 ----- -0.234 -0.416 ----- 0.149
DATA CS_STAT_INFO N RMS: 3.022 ppm Count: 92 Average Difference: 0.355 +/- 3.018 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.935 ppm Count: 79 Average Difference: -1.249 +/- 1.487 ppm
DATA CS_STAT_INFO CA RMS: 1.841 ppm Count: 88 Average Difference: 0.161 +/- 1.844 ppm
DATA CS_STAT_INFO CB RMS: 2.432 ppm Count: 22 Average Difference: -0.739 +/- 2.371 ppm
DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 92 Average Difference: -0.073 +/- 0.632 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 118.341 0.286
RESID 3 (S): H 8.384 8.384 8.628 -0.244
RESID 4 (P): C 180.814 180.814 178.765 2.049
RESID 4 (P): CA 66.500 66.500 65.802 0.699
RESID 5 (L): N 119.501 119.501 118.830 0.671
RESID 5 (L): C 179.272 179.272 178.432 0.840
RESID 5 (L): CA 58.600 58.600 58.368 0.232
RESID 5 (L): H 9.386 9.386 8.082 1.304
RESID 6 (D): N 119.191 119.191 118.208 0.983
RESID 6 (D): C 182.313 182.313 179.189 3.124
RESID 6 (D): CA 58.000 58.000 57.875 0.125
RESID 6 (D): H 7.912 7.912 8.446 -0.534
RESID 7 (Q): N 117.979 117.979 118.628 -0.649
RESID 7 (Q): C 179.998 179.998 178.500 1.498
RESID 7 (Q): CA 58.900 58.900 58.477 0.423
RESID 7 (Q): H 8.065 8.065 8.239 -0.174
RESID 8 (A): N 124.008 124.008 123.513 0.495
RESID 8 (A): CA 55.500 55.500 55.237 0.263
RESID 8 (A): H 8.159 8.159 8.134 0.025
RESID 9 (I): C 179.258 179.258 178.449 0.809
RESID 9 (I): CA 64.900 64.900 63.013 1.887
RESID 10 (G): N 105.447 105.447 108.139 -2.692
RESID 10 (G): C 177.984 177.984 176.210 1.774
RESID 10 (G): CA 47.300 47.300 47.200 0.100
RESID 10 (G): H 8.062 8.062 8.547 -0.485
RESID 11 (L): N 124.755 124.755 123.180 1.575
RESID 11 (L): C 178.346 178.346 178.498 -0.152
RESID 11 (L): CA 58.000 58.000 57.675 0.325
RESID 11 (L): H 8.067 8.067 7.792 0.275
RESID 12 (L): N 121.609 121.609 118.966 2.643
RESID 12 (L): C 182.560 182.560 179.611 2.949
RESID 12 (L): CA 59.000 59.000 58.314 0.686
RESID 12 (L): H 7.997 7.997 7.721 0.276
RESID 13 (V): N 119.951 119.951 118.926 1.025
RESID 13 (V): C 178.016 178.016 177.904 0.112
RESID 13 (V): CA 67.100 67.100 66.747 0.353
RESID 13 (V): H 8.087 8.087 7.938 0.149
RESID 14 (A): N 122.867 122.867 123.086 -0.219
RESID 14 (A): C 175.380 175.380 179.018 -3.638
RESID 14 (A): CA 55.600 55.600 55.059 0.541
RESID 14 (A): H 8.363 8.363 7.936 0.427
RESID 15 (I): N 118.496 118.496 118.192 0.304
RESID 15 (I): C 178.058 178.058 178.454 -0.396
RESID 15 (I): CA 64.800 64.800 64.478 0.322
RESID 15 (I): H 8.787 8.787 8.075 0.712
RESID 16 (F): N 119.259 119.259 122.353 -3.094
RESID 16 (F): H 7.171 7.171 8.284 -1.113
RESID 17 (H): C 178.660 178.660 176.734 1.926
RESID 17 (H): CA 54.800 54.800 56.106 -1.306
RESID 17 (H): CB 30.000 30.000 28.974 1.026
RESID 18 (K): N 122.924 122.924 120.880 2.044
RESID 18 (K): C 180.221 180.221 176.727 3.494
RESID 18 (K): CA 58.800 58.800 58.113 0.687
RESID 18 (K): CB 40.200 40.200 32.571 7.629
RESID 18 (K): H 8.880 8.880 7.600 1.280
RESID 19 (Y): N 120.227 120.227 115.420 4.807
RESID 19 (Y): C 178.435 178.435 175.232 3.203
RESID 19 (Y): CA 55.300 55.300 58.060 -2.760
RESID 19 (Y): H 8.879 8.879 7.418 1.461
RESID 20 (S): N 119.760 119.760 115.538 4.222
RESID 20 (S): C 178.376 178.376 175.394 2.982
RESID 20 (S): CA 56.900 56.900 58.969 -2.069
RESID 20 (S): CB 61.700 61.700 62.234 -0.534
RESID 20 (S): H 7.557 7.557 7.442 0.115
RESID 21 (G): N 111.202 111.202 115.059 -3.857
RESID 21 (G): C 174.862 174.862 174.401 0.461
RESID 21 (G): CA 45.600 45.600 45.183 0.417
RESID 21 (G): H 7.696 7.696 8.963 -1.267
RESID 22 (R): N 122.200 122.200 119.742 2.458
RESID 22 (R): C 178.336 178.336 176.270 2.066
RESID 22 (R): CA 59.500 59.500 57.625 1.875
RESID 22 (R): CB 30.500 30.500 31.547 -1.047
RESID 22 (R): H 7.311 7.311 9.456 -2.145
RESID 23 (E): N 115.984 115.984 117.505 -1.521
RESID 23 (E): C 177.129 177.129 175.917 1.212
RESID 23 (E): CA 54.300 54.300 55.751 -1.451
RESID 23 (E): CB 33.200 33.200 31.865 1.335
RESID 23 (E): H 9.488 9.488 7.977 1.511
RESID 24 (G): N 114.031 114.031 114.392 -0.361
RESID 24 (G): C 174.499 174.499 173.657 0.842
RESID 24 (G): CA 45.900 45.900 45.124 0.776
RESID 24 (G): H 9.048 9.048 8.623 0.425
RESID 25 (D): N 125.634 125.634 122.515 3.119
RESID 25 (D): C 177.998 177.998 175.004 2.994
RESID 25 (D): CA 55.000 55.000 52.732 2.268
RESID 25 (D): H 8.249 8.249 8.172 0.076
RESID 26 (K): N 121.469 121.469 118.458 3.011
RESID 26 (K): CA 57.600 57.600 56.497 1.103
RESID 26 (K): CB 37.800 37.800 33.738 4.062
RESID 26 (K): H 9.043 9.043 8.593 0.450
RESID 27 (H): N 112.780 112.780 115.777 -2.997
RESID 27 (H): C 175.067 175.067 174.625 0.442
RESID 27 (H): CA 55.300 55.300 56.934 -1.634
RESID 27 (H): CB 30.300 30.300 31.689 -1.389
RESID 27 (H): H 8.241 8.241 8.859 -0.618
RESID 28 (T): N 106.447 106.447 112.368 -5.921
RESID 28 (T): C 174.469 174.469 173.534 0.935
RESID 28 (T): CA 60.000 60.000 60.462 -0.462
RESID 28 (T): H 7.248 7.248 7.433 -0.185
RESID 29 (L): N 125.037 125.037 124.192 0.845
RESID 29 (L): C 180.751 180.751 176.748 4.003
RESID 29 (L): CA 55.200 55.200 53.706 1.494
RESID 29 (L): CB 41.800 41.800 44.102 -2.302
RESID 29 (L): H 9.421 9.421 9.132 0.289
RESID 30 (S): N 131.373 131.373 120.449 10.924
RESID 30 (S): C 177.946 177.946 175.889 2.057
RESID 30 (S): CA 57.900 57.900 57.702 0.198
RESID 30 (S): H 9.312 9.312 9.668 -0.356
RESID 31 (K): N 117.689 117.689 118.021 -0.332
RESID 31 (K): CA 57.800 57.800 57.446 0.354
RESID 31 (K): H 9.659 9.659 8.756 0.903
RESID 32 (K): C 180.677 180.677 177.939 2.738
RESID 32 (K): CA 59.800 59.800 58.188 1.612
RESID 33 (E): N 120.336 120.336 120.807 -0.471
RESID 33 (E): C 179.654 179.654 178.799 0.855
RESID 33 (E): CA 59.300 59.300 59.740 -0.440
RESID 33 (E): H 7.608 7.608 7.726 -0.118
RESID 34 (L): N 117.303 117.303 120.239 -2.936
RESID 34 (L): C 179.420 179.420 177.928 1.492
RESID 34 (L): CA 58.200 58.200 57.893 0.307
RESID 34 (L): H 7.659 7.659 7.780 -0.121
RESID 35 (K): N 116.520 116.520 119.654 -3.134
RESID 35 (K): CA 60.700 60.700 60.018 0.682
RESID 35 (K): CB 32.000 32.000 31.691 0.309
RESID 35 (K): H 7.731 7.731 8.096 -0.365
RESID 36 (E): N 118.365 118.365 118.983 -0.618
RESID 36 (E): C 177.868 177.868 178.709 -0.841
RESID 36 (E): CA 59.700 59.700 58.857 0.843
RESID 36 (E): CB 29.300 29.300 29.647 -0.347
RESID 36 (E): H 7.871 7.871 7.534 0.337
RESID 37 (L): N 121.068 121.068 121.047 0.021
RESID 37 (L): C 176.731 176.731 178.385 -1.654
RESID 37 (L): CA 59.500 59.500 57.794 1.706
RESID 37 (L): CB 42.700 42.700 41.748 0.952
RESID 37 (L): H 7.513 7.513 7.267 0.246
RESID 38 (I): N 117.867 117.867 118.439 -0.572
RESID 38 (I): C 178.658 178.658 178.525 0.133
RESID 38 (I): CA 65.300 65.300 65.340 -0.040
RESID 38 (I): H 8.206 8.206 8.194 0.012
RESID 39 (Q): N 114.147 114.147 116.750 -2.603
RESID 39 (Q): C 180.003 180.003 177.342 2.661
RESID 39 (Q): CA 59.500 59.500 58.640 0.860
RESID 39 (Q): H 8.238 8.238 8.060 0.178
RESID 40 (K): N 115.051 115.051 118.065 -3.014
RESID 40 (K): C 180.483 180.483 177.889 2.594
RESID 40 (K): CA 57.500 57.500 57.670 -0.170
RESID 40 (K): H 8.298 8.298 7.523 0.775
RESID 41 (E): N 112.448 112.448 117.227 -4.779
RESID 41 (E): C 178.252 178.252 176.672 1.580
RESID 41 (E): CA 55.700 55.700 56.112 -0.412
RESID 41 (E): H 8.328 8.328 8.386 -0.058
RESID 42 (L): N 118.693 118.693 121.946 -3.253
RESID 42 (L): C 179.377 179.377 177.112 2.265
RESID 42 (L): CA 53.300 53.300 53.982 -0.682
RESID 42 (L): H 7.361 7.361 7.421 -0.060
RESID 43 (T): N 125.535 125.535 121.868 3.667
RESID 43 (T): C 180.403 180.403 176.455 3.948
RESID 43 (T): CA 67.300 67.300 66.585 0.715
RESID 43 (T): H 9.926 9.926 8.745 1.181
RESID 44 (I): N 116.467 116.467 121.358 -4.891
RESID 44 (I): C 178.107 178.107 177.668 0.439
RESID 44 (I): CA 62.400 62.400 61.528 0.872
RESID 44 (I): CB 38.300 38.300 37.874 0.426
RESID 44 (I): H 8.214 8.214 8.056 0.158
RESID 45 (G): N 108.241 108.241 109.605 -1.364
RESID 45 (G): C 176.355 176.355 176.180 0.175
RESID 45 (G): CA 47.400 47.400 47.315 0.085
RESID 45 (G): H 7.750 7.750 8.664 -0.914
RESID 46 (S): N 113.635 113.635 114.928 -1.293
RESID 46 (S): C 176.007 176.007 174.828 1.179
RESID 46 (S): CA 60.100 60.100 59.903 0.197
RESID 46 (S): H 7.847 7.847 7.945 -0.098
RESID 47 (K): N 119.437 119.437 120.141 -0.704
RESID 47 (K): C 178.100 178.100 175.613 2.487
RESID 47 (K): CA 56.000 56.000 55.900 0.100
RESID 47 (K): CB 33.400 33.400 33.150 0.250
RESID 47 (K): H 7.709 7.709 7.685 0.024
RESID 48 (L): N 120.169 120.169 120.634 -0.465
RESID 48 (L): C 178.009 178.009 176.514 1.495
RESID 48 (L): CA 55.000 55.000 53.885 1.115
RESID 48 (L): H 7.139 7.139 7.388 -0.249
RESID 49 (Q): N 121.739 121.739 118.989 2.750
RESID 49 (Q): C 179.051 179.051 176.554 2.497
RESID 49 (Q): CA 55.800 55.800 55.442 0.358
RESID 49 (Q): H 7.917 7.917 8.224 -0.307
RESID 50 (D): N 119.121 119.121 122.777 -3.656
RESID 50 (D): C 178.335 178.335 177.637 0.698
RESID 50 (D): CA 59.300 59.300 57.775 1.526
RESID 50 (D): H 7.597 7.597 8.969 -1.372
RESID 51 (A): N 116.624 116.624 121.371 -4.747
RESID 51 (A): C 181.587 181.587 179.743 1.844
RESID 51 (A): CA 57.700 57.700 55.034 2.666
RESID 51 (A): H 7.560 7.560 8.481 -0.921
RESID 52 (E): N 118.931 118.931 119.021 -0.090
RESID 52 (E): C 180.495 180.495 179.128 1.367
RESID 52 (E): CA 58.900 58.900 59.052 -0.152
RESID 52 (E): H 8.511 8.511 8.334 0.177
RESID 53 (I): N 120.400 120.400 120.068 0.332
RESID 53 (I): CA 59.000 59.000 65.125 -6.125
RESID 53 (I): H 7.905 7.905 8.328 -0.423
RESID 54 (A): C 181.477 181.477 179.128 2.349
RESID 54 (A): CA 55.600 55.600 55.315 0.285
RESID 55 (R): N 118.315 118.315 119.288 -0.973
RESID 55 (R): C 179.468 179.468 178.567 0.901
RESID 55 (R): CA 59.100 59.100 59.076 0.024
RESID 55 (R): H 7.448 7.448 7.933 -0.485
RESID 56 (L): N 120.310 120.310 121.023 -0.713
RESID 56 (L): C 179.984 179.984 178.610 1.374
RESID 56 (L): CA 58.000 58.000 57.934 0.066
RESID 56 (L): H 7.672 7.672 8.268 -0.596
RESID 57 (M): N 115.780 115.780 117.021 -1.241
RESID 57 (M): C 179.083 179.083 178.696 0.387
RESID 57 (M): H 8.354 8.354 8.410 -0.056
RESID 58 (E): N 117.826 117.826 119.314 -1.488
RESID 58 (E): C 179.161 179.161 178.005 1.156
RESID 58 (E): CA 59.300 59.300 58.331 0.969
RESID 58 (E): CB 31.100 31.100 29.312 1.788
RESID 58 (E): H 7.620 7.620 7.844 -0.224
RESID 59 (D): N 117.801 117.801 121.242 -3.441
RESID 59 (D): CA 57.200 57.200 56.777 0.423
RESID 59 (D): H 8.693 8.693 7.964 0.729
RESID 60 (L): N 117.370 117.370 118.203 -0.833
RESID 60 (L): C 179.216 179.216 176.760 2.456
RESID 60 (L): CA 56.200 56.200 56.970 -0.770
RESID 60 (L): H 8.159 8.159 8.040 0.119
RESID 61 (D): N 117.835 117.835 117.765 0.070
RESID 61 (D): C 178.473 178.473 175.977 2.496
RESID 61 (D): CA 52.800 52.800 54.842 -2.042
RESID 61 (D): CB 39.100 39.100 40.102 -1.002
RESID 61 (D): H 7.559 7.559 7.893 -0.334
RESID 62 (R): N 125.783 125.783 124.373 1.410
RESID 62 (R): C 178.519 178.519 176.799 1.720
RESID 62 (R): CA 58.500 58.500 56.694 1.806
RESID 62 (R): CB 30.200 30.200 30.453 -0.254
RESID 62 (R): H 7.839 7.839 8.102 -0.263
RESID 63 (N): N 112.348 112.348 115.501 -3.153
RESID 63 (N): C 175.597 175.597 175.611 -0.014
RESID 63 (N): CA 51.900 51.900 53.142 -1.242
RESID 63 (N): CB 36.700 36.700 38.268 -1.568
RESID 63 (N): H 7.899 7.899 7.869 0.030
RESID 64 (K): N 114.407 114.407 116.932 -2.525
RESID 64 (K): C 176.731 176.731 175.365 1.366
RESID 64 (K): CA 59.500 59.500 57.386 2.114
RESID 64 (K): H 7.485 7.485 8.420 -0.935
RESID 65 (D): N 117.880 117.880 119.087 -1.207
RESID 65 (D): C 177.981 177.981 176.432 1.549
RESID 65 (D): CA 52.900 52.900 55.009 -2.109
RESID 65 (D): H 8.184 8.184 8.892 -0.708
RESID 66 (Q): N 114.037 114.037 114.608 -0.571
RESID 66 (Q): C 175.374 175.374 173.902 1.472
RESID 66 (Q): CA 57.900 57.900 57.601 0.299
RESID 66 (Q): CB 26.200 26.200 26.185 0.015
RESID 66 (Q): H 9.917 9.917 8.186 1.731
RESID 67 (E): N 117.611 117.611 117.093 0.518
RESID 67 (E): C 176.826 176.826 175.316 1.510
RESID 67 (E): CA 54.000 54.000 54.775 -0.775
RESID 67 (E): CB 33.100 33.100 32.683 0.417
RESID 67 (E): H 7.800 7.800 7.857 -0.057
RESID 68 (V): N 126.064 126.064 125.650 0.414
RESID 68 (V): C 177.398 177.398 175.643 1.755
RESID 68 (V): CA 61.100 61.100 62.219 -1.119
RESID 68 (V): CB 33.300 33.300 31.156 2.144
RESID 68 (V): H 9.656 9.656 8.856 0.800
RESID 69 (N): N 127.002 127.002 126.749 0.253
RESID 69 (N): C 175.438 175.438 175.911 -0.473
RESID 69 (N): CA 51.200 51.200 51.743 -0.543
RESID 69 (N): H 9.036 9.036 9.432 -0.396
RESID 70 (F): N 119.437 119.437 119.513 -0.076
RESID 70 (F): C 177.652 177.652 177.390 0.262
RESID 70 (F): CA 63.300 63.300 62.434 0.866
RESID 70 (F): H 9.055 9.055 9.220 -0.165
RESID 71 (Q): N 117.576 117.576 117.171 0.405
RESID 71 (Q): C 180.488 180.488 178.505 1.983
RESID 71 (Q): CA 60.100 60.100 59.675 0.425
RESID 71 (Q): CB 27.900 27.900 28.236 -0.336
RESID 71 (Q): H 8.273 8.273 8.589 -0.316
RESID 72 (E): N 119.971 119.971 120.757 -0.786
RESID 72 (E): C 179.001 179.001 178.903 0.098
RESID 72 (E): CA 58.700 58.700 59.868 -1.168
RESID 72 (E): H 8.631 8.631 7.666 0.965
RESID 73 (Y): N 120.475 120.475 121.011 -0.536
RESID 73 (Y): C 180.040 180.040 177.484 2.556
RESID 73 (Y): H 7.721 7.721 7.893 -0.172
RESID 74 (V): N 119.604 119.604 118.031 1.573
RESID 74 (V): C 177.821 177.821 178.002 -0.181
RESID 74 (V): CA 60.200 60.200 66.717 -6.517
RESID 74 (V): CB 33.800 33.800 31.093 2.707
RESID 74 (V): H 8.147 8.147 8.104 0.043
RESID 75 (T): N 124.638 124.638 117.167 7.471
RESID 75 (T): C 179.971 179.971 176.535 3.436
RESID 75 (T): CA 60.600 60.600 66.517 -5.917
RESID 75 (T): H 7.714 7.714 7.745 -0.031
RESID 76 (F): N 116.963 116.963 123.073 -6.110
RESID 76 (F): C 177.695 177.695 176.625 1.070
RESID 76 (F): CA 60.000 60.000 60.813 -0.813
RESID 76 (F): H 7.864 7.864 7.712 0.152
RESID 77 (L): N 117.568 117.568 118.511 -0.943
RESID 77 (L): C 180.668 180.668 178.952 1.716
RESID 77 (L): CA 57.800 57.800 57.460 0.340
RESID 77 (L): H 7.913 7.913 7.879 0.034
RESID 78 (G): N 104.257 104.257 106.497 -2.240
RESID 78 (G): C 176.062 176.062 175.364 0.698
RESID 78 (G): CA 47.600 47.600 47.030 0.570
RESID 78 (G): H 8.057 8.057 8.290 -0.233
RESID 79 (A): N 124.122 124.122 124.945 -0.823
RESID 79 (A): C 182.313 182.313 179.613 2.700
RESID 79 (A): CA 55.100 55.100 54.771 0.329
RESID 79 (A): H 7.804 7.804 7.590 0.214
RESID 80 (L): N 117.976 117.976 118.833 -0.857
RESID 80 (L): C 178.389 178.389 179.086 -0.697
RESID 80 (L): CA 57.400 57.400 57.496 -0.096
RESID 80 (L): H 8.045 8.045 7.610 0.435
RESID 81 (A): N 121.199 121.199 122.018 -0.819
RESID 81 (A): C 181.617 181.617 179.722 1.895
RESID 81 (A): CA 55.300 55.300 55.040 0.260
RESID 81 (A): H 8.152 8.152 8.050 0.102
RESID 82 (L): N 117.392 117.392 119.485 -2.093
RESID 82 (L): C 180.828 180.828 179.081 1.747
RESID 82 (L): CA 58.800 58.800 57.904 0.896
RESID 82 (L): H 7.238 7.238 7.834 -0.596
RESID 83 (I): N 124.342 124.342 119.329 5.013
RESID 83 (I): C 177.495 177.495 178.208 -0.713
RESID 83 (I): CA 60.500 60.500 65.440 -4.940
RESID 83 (I): H 8.726 8.726 7.654 1.072
RESID 84 (Y): N 120.026 120.026 118.274 1.752
RESID 84 (Y): C 177.236 177.236 177.853 -0.617
RESID 84 (Y): CA 56.900 56.900 61.803 -4.903
RESID 84 (Y): H 8.241 8.241 8.099 0.142
RESID 85 (N): N 117.125 117.125 116.227 0.898
RESID 85 (N): C 175.508 175.508 178.204 -2.696
RESID 85 (N): CA 56.600 56.600 55.370 1.230
RESID 85 (N): H 7.681 7.681 7.766 -0.085
RESID 86 (E): N 119.756 119.756 120.746 -0.990
RESID 86 (E): C 177.821 177.821 178.725 -0.904
RESID 86 (E): H 8.790 8.790 8.524 0.266
RESID 87 (A): N 112.780 112.780 120.875 -8.095
RESID 87 (A): H 8.241 8.241 7.700 0.541
RESID 88 (L): N 118.627 118.627 117.010 1.617
RESID 88 (L): CA 57.900 57.900 54.767 3.133
RESID 88 (L): H 8.384 8.384 7.429 0.955
RESID 89 (K): N 118.552 118.552 120.624 -2.072
RESID 89 (K): C 177.332 177.332 176.587 0.745
RESID 89 (K): CA 56.900 56.900 56.110 0.790
RESID 89 (K): H 7.854 7.854 7.535 0.319
N HA C CA CB H
RESID 4 (P): ----- ----- 2.049 0.699 ----- -----
RESID 5 (L): 0.671 ----- 0.840 0.232 ----- 1.304
RESID 6 (D): 0.983 ----- 3.124 0.125 ----- -0.534
RESID 7 (Q): -0.649 ----- 1.498 0.423 ----- -0.174
RESID 8 (A): 0.495 ----- ----- 0.263 ----- 0.025
RESID 9 (I): ----- ----- 0.809 1.887 ----- -----
RESID 10 (G): -2.692 ----- 1.774 0.100 ----- -0.485
RESID 11 (L): 1.575 ----- -0.152 0.325 ----- 0.275
RESID 12 (L): 2.643 ----- 2.949 0.686 ----- 0.276
RESID 13 (V): 1.025 ----- 0.112 0.353 ----- 0.149
RESID 14 (A): -0.219 ----- -3.638 0.541 ----- 0.427
RESID 15 (I): 0.304 ----- -0.396 0.322 ----- 0.712
RESID 16 (F): -3.094 ----- ----- ----- ----- -1.113
RESID 17 (H): ----- ----- 1.926 -1.306 1.026 -----
RESID 18 (K): 2.044 ----- 3.494 0.687 7.629 1.280
RESID 19 (Y): 4.807 ----- 3.203 -2.760 ----- 1.461
RESID 20 (S): 4.222 ----- 2.982 -2.069 -0.534 0.115
RESID 21 (G): -3.857 ----- 0.461 0.417 ----- -1.267
RESID 22 (R): 2.458 ----- 2.066 1.875 -1.047 -2.145
RESID 23 (E): -1.521 ----- 1.212 -1.451 1.335 1.511
RESID 24 (G): -0.361 ----- 0.842 0.776 ----- 0.425
RESID 25 (D): 3.119 ----- 2.994 2.268 ----- 0.076
RESID 26 (K): 3.011 ----- ----- 1.103 4.062 0.450
RESID 27 (H): -2.997 ----- 0.442 -1.634 -1.389 -0.618
RESID 28 (T): -5.921 ----- 0.935 -0.462 ----- -0.185
RESID 29 (L): 0.845 ----- 4.003 1.494 -2.302 0.289
RESID 30 (S): 10.924 ----- 2.057 0.198 ----- -0.356
RESID 31 (K): -0.332 ----- ----- 0.354 ----- 0.903
RESID 32 (K): ----- ----- 2.738 1.612 ----- -----
RESID 33 (E): -0.471 ----- 0.855 -0.440 ----- -0.118
RESID 34 (L): -2.936 ----- 1.492 0.307 ----- -0.121
RESID 35 (K): -3.134 ----- ----- 0.682 0.309 -0.365
RESID 36 (E): -0.618 ----- -0.841 0.843 -0.347 0.337
RESID 37 (L): 0.021 ----- -1.654 1.706 0.952 0.246
RESID 38 (I): -0.572 ----- 0.133 -0.040 ----- 0.012
RESID 39 (Q): -2.603 ----- 2.661 0.860 ----- 0.178
RESID 40 (K): -3.014 ----- 2.594 -0.170 ----- 0.775
RESID 41 (E): -4.779 ----- 1.580 -0.412 ----- -0.058
RESID 42 (L): -3.253 ----- 2.265 -0.682 ----- -0.060
RESID 43 (T): 3.667 ----- 3.948 0.715 ----- 1.181
RESID 44 (I): -4.891 ----- 0.439 0.872 0.426 0.158
RESID 45 (G): -1.364 ----- 0.175 0.085 ----- -0.914
RESID 46 (S): -1.293 ----- 1.179 0.197 ----- -0.098
RESID 47 (K): -0.704 ----- 2.487 0.100 0.250 0.024
RESID 48 (L): -0.465 ----- 1.495 1.115 ----- -0.249
RESID 49 (Q): 2.750 ----- 2.497 0.358 ----- -0.307
RESID 50 (D): -3.656 ----- 0.698 1.526 ----- -1.372
RESID 51 (A): -4.747 ----- 1.844 2.666 ----- -0.921
RESID 52 (E): -0.090 ----- 1.367 -0.152 ----- 0.177
RESID 53 (I): 0.332 ----- ----- -6.125 ----- -0.423
RESID 54 (A): ----- ----- 2.349 0.285 ----- -----
RESID 55 (R): -0.973 ----- 0.901 0.024 ----- -0.485
RESID 56 (L): -0.713 ----- 1.374 0.066 ----- -0.596
RESID 57 (M): -1.241 ----- 0.387 ----- ----- -0.056
RESID 58 (E): -1.488 ----- 1.156 0.969 1.788 -0.224
RESID 59 (D): -3.441 ----- ----- 0.423 ----- 0.729
RESID 60 (L): -0.833 ----- 2.456 -0.770 ----- 0.119
RESID 61 (D): 0.070 ----- 2.496 -2.042 -1.002 -0.334
RESID 62 (R): 1.410 ----- 1.720 1.806 -0.254 -0.263
RESID 63 (N): -3.153 ----- -0.014 -1.242 -1.568 0.030
RESID 64 (K): -2.525 ----- 1.366 2.114 ----- -0.935
RESID 65 (D): -1.207 ----- 1.549 -2.109 ----- -0.708
RESID 66 (Q): -0.571 ----- 1.472 0.299 0.015 1.731
RESID 67 (E): 0.518 ----- 1.510 -0.775 0.417 -0.057
RESID 68 (V): 0.414 ----- 1.755 -1.119 2.144 0.800
RESID 69 (N): 0.253 ----- -0.473 -0.543 ----- -0.396
RESID 70 (F): -0.076 ----- 0.262 0.866 ----- -0.165
RESID 71 (Q): 0.405 ----- 1.983 0.425 -0.336 -0.316
RESID 72 (E): -0.786 ----- 0.098 -1.168 ----- 0.965
RESID 73 (Y): -0.536 ----- 2.556 ----- ----- -0.172
RESID 74 (V): 1.573 ----- -0.181 -6.517 2.707 0.043
RESID 75 (T): 7.471 ----- 3.436 -5.917 ----- -0.031
RESID 76 (F): -6.110 ----- 1.070 -0.813 ----- 0.152
RESID 77 (L): -0.943 ----- 1.716 0.340 ----- 0.034
RESID 78 (G): -2.240 ----- 0.698 0.570 ----- -0.233
RESID 79 (A): -0.823 ----- 2.700 0.329 ----- 0.214
RESID 80 (L): -0.857 ----- -0.697 -0.096 ----- 0.435
RESID 81 (A): -0.819 ----- 1.895 0.260 ----- 0.102
RESID 82 (L): -2.093 ----- 1.747 0.896 ----- -0.596
RESID 83 (I): 5.013 ----- -0.713 -4.940 ----- 1.072
RESID 84 (Y): 1.752 ----- -0.617 -4.903 ----- 0.142
RESID 85 (N): 0.898 ----- -2.696 1.230 ----- -0.085
RESID 86 (E): -0.990 ----- -0.904 ----- ----- 0.266
RESID 87 (A): -8.095 ----- ----- ----- ----- 0.541
RESID 88 (L): 1.617 ----- ----- 3.133 ----- 0.955
RESID 89 (K): -2.072 ----- 0.745 0.790 ----- 0.319
DATA CS_STAT_INFO N RMS: 2.997 ppm Count: 92 Average Difference: 0.476 +/- 2.975 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.871 ppm Count: 79 Average Difference: -1.219 +/- 1.429 ppm
DATA CS_STAT_INFO CA RMS: 1.788 ppm Count: 88 Average Difference: 0.093 +/- 1.796 ppm
DATA CS_STAT_INFO CB RMS: 2.200 ppm Count: 22 Average Difference: -0.649 +/- 2.151 ppm
DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 92 Average Difference: -0.065 +/- 0.653 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 117.677 0.950
RESID 3 (S): H 8.384 8.384 8.504 -0.120
RESID 4 (P): C 180.814 180.814 178.763 2.051
RESID 4 (P): CA 66.500 66.500 65.906 0.594
RESID 5 (L): N 119.501 119.501 118.643 0.858
RESID 5 (L): C 179.272 179.272 178.564 0.708
RESID 5 (L): CA 58.600 58.600 58.468 0.132
RESID 5 (L): H 9.386 9.386 8.118 1.268
RESID 6 (D): N 119.191 119.191 118.769 0.422
RESID 6 (D): C 182.313 182.313 179.086 3.227
RESID 6 (D): CA 58.000 58.000 57.740 0.259
RESID 6 (D): H 7.912 7.912 8.444 -0.532
RESID 7 (Q): N 117.979 117.979 118.799 -0.820
RESID 7 (Q): C 179.998 179.998 178.468 1.530
RESID 7 (Q): CA 58.900 58.900 58.600 0.300
RESID 7 (Q): H 8.065 8.065 8.487 -0.422
RESID 8 (A): N 124.008 124.008 123.545 0.463
RESID 8 (A): CA 55.500 55.500 55.308 0.192
RESID 8 (A): H 8.159 8.159 8.223 -0.064
RESID 9 (I): C 179.258 179.258 178.468 0.790
RESID 9 (I): CA 64.900 64.900 62.849 2.051
RESID 10 (G): N 105.447 105.447 108.385 -2.938
RESID 10 (G): C 177.984 177.984 176.332 1.652
RESID 10 (G): CA 47.300 47.300 47.212 0.088
RESID 10 (G): H 8.062 8.062 8.426 -0.364
RESID 11 (L): N 124.755 124.755 123.110 1.645
RESID 11 (L): C 178.346 178.346 178.493 -0.147
RESID 11 (L): CA 58.000 58.000 57.468 0.532
RESID 11 (L): H 8.067 8.067 8.045 0.022
RESID 12 (L): N 121.609 121.609 119.197 2.412
RESID 12 (L): C 182.560 182.560 179.586 2.974
RESID 12 (L): CA 59.000 59.000 58.374 0.626
RESID 12 (L): H 7.997 7.997 7.931 0.066
RESID 13 (V): N 119.951 119.951 118.938 1.013
RESID 13 (V): C 178.016 178.016 177.787 0.229
RESID 13 (V): CA 67.100 67.100 66.782 0.318
RESID 13 (V): H 8.087 8.087 8.053 0.034
RESID 14 (A): N 122.867 122.867 122.861 0.006
RESID 14 (A): C 175.380 175.380 179.321 -3.941
RESID 14 (A): CA 55.600 55.600 55.214 0.386
RESID 14 (A): H 8.363 8.363 7.749 0.614
RESID 15 (I): N 118.496 118.496 117.894 0.602
RESID 15 (I): C 178.058 178.058 177.791 0.267
RESID 15 (I): CA 64.800 64.800 64.849 -0.049
RESID 15 (I): H 8.787 8.787 7.880 0.907
RESID 16 (F): N 119.259 119.259 120.854 -1.595
RESID 16 (F): H 7.171 7.171 7.888 -0.717
RESID 17 (H): C 178.660 178.660 176.997 1.663
RESID 17 (H): CA 54.800 54.800 55.823 -1.023
RESID 17 (H): CB 30.000 30.000 29.143 0.857
RESID 18 (K): N 122.924 122.924 120.820 2.104
RESID 18 (K): C 180.221 180.221 176.794 3.427
RESID 18 (K): CA 58.800 58.800 58.183 0.617
RESID 18 (K): CB 40.200 40.200 32.543 7.657
RESID 18 (K): H 8.880 8.880 7.536 1.344
RESID 19 (Y): N 120.227 120.227 115.189 5.038
RESID 19 (Y): C 178.435 178.435 174.877 3.558
RESID 19 (Y): CA 55.300 55.300 58.226 -2.926
RESID 19 (Y): H 8.879 8.879 7.487 1.392
RESID 20 (S): N 119.760 119.760 114.578 5.182
RESID 20 (S): C 178.376 178.376 175.449 2.927
RESID 20 (S): CA 56.900 56.900 58.775 -1.875
RESID 20 (S): CB 61.700 61.700 62.170 -0.470
RESID 20 (S): H 7.557 7.557 7.476 0.081
RESID 21 (G): N 111.202 111.202 114.885 -3.683
RESID 21 (G): C 174.862 174.862 174.157 0.705
RESID 21 (G): CA 45.600 45.600 44.915 0.685
RESID 21 (G): H 7.696 7.696 8.698 -1.002
RESID 22 (R): N 122.200 122.200 119.007 3.193
RESID 22 (R): C 178.336 178.336 176.110 2.226
RESID 22 (R): CA 59.500 59.500 57.288 2.212
RESID 22 (R): CB 30.500 30.500 31.534 -1.034
RESID 22 (R): H 7.311 7.311 9.018 -1.707
RESID 23 (E): N 115.984 115.984 116.078 -0.094
RESID 23 (E): C 177.129 177.129 175.883 1.246
RESID 23 (E): CA 54.300 54.300 55.610 -1.310
RESID 23 (E): CB 33.200 33.200 32.194 1.006
RESID 23 (E): H 9.488 9.488 8.049 1.439
RESID 24 (G): N 114.031 114.031 112.006 2.025
RESID 24 (G): C 174.499 174.499 173.664 0.835
RESID 24 (G): CA 45.900 45.900 45.627 0.273
RESID 24 (G): H 9.048 9.048 8.649 0.399
RESID 25 (D): N 125.634 125.634 121.576 4.058
RESID 25 (D): C 177.998 177.998 174.876 3.122
RESID 25 (D): CA 55.000 55.000 53.030 1.970
RESID 25 (D): H 8.249 8.249 7.973 0.276
RESID 26 (K): N 121.469 121.469 118.835 2.634
RESID 26 (K): CA 57.600 57.600 56.036 1.564
RESID 26 (K): CB 37.800 37.800 33.294 4.506
RESID 26 (K): H 9.043 9.043 8.584 0.459
RESID 27 (H): N 112.780 112.780 114.982 -2.202
RESID 27 (H): C 175.067 175.067 173.855 1.212
RESID 27 (H): CA 55.300 55.300 56.690 -1.390
RESID 27 (H): CB 30.300 30.300 31.547 -1.247
RESID 27 (H): H 8.241 8.241 8.483 -0.242
RESID 28 (T): N 106.447 106.447 111.147 -4.700
RESID 28 (T): C 174.469 174.469 173.427 1.042
RESID 28 (T): CA 60.000 60.000 60.495 -0.495
RESID 28 (T): H 7.248 7.248 7.522 -0.274
RESID 29 (L): N 125.037 125.037 124.930 0.107
RESID 29 (L): C 180.751 180.751 176.261 4.490
RESID 29 (L): CA 55.200 55.200 53.737 1.463
RESID 29 (L): CB 41.800 41.800 44.276 -2.476
RESID 29 (L): H 9.421 9.421 9.137 0.284
RESID 30 (S): N 131.373 131.373 119.659 11.714
RESID 30 (S): C 177.946 177.946 176.081 1.865
RESID 30 (S): CA 57.900 57.900 57.649 0.251
RESID 30 (S): H 9.312 9.312 9.434 -0.122
RESID 31 (K): N 117.689 117.689 118.483 -0.794
RESID 31 (K): CA 57.800 57.800 57.649 0.151
RESID 31 (K): H 9.659 9.659 8.821 0.838
RESID 32 (K): C 180.677 180.677 178.016 2.661
RESID 32 (K): CA 59.800 59.800 58.370 1.431
RESID 33 (E): N 120.336 120.336 120.658 -0.322
RESID 33 (E): C 179.654 179.654 178.852 0.802
RESID 33 (E): CA 59.300 59.300 59.652 -0.352
RESID 33 (E): H 7.608 7.608 7.670 -0.062
RESID 34 (L): N 117.303 117.303 120.787 -3.484
RESID 34 (L): C 179.420 179.420 178.051 1.369
RESID 34 (L): CA 58.200 58.200 58.207 -0.007
RESID 34 (L): H 7.659 7.659 8.097 -0.438
RESID 35 (K): N 116.520 116.520 119.179 -2.659
RESID 35 (K): CA 60.700 60.700 59.965 0.735
RESID 35 (K): CB 32.000 32.000 31.703 0.297
RESID 35 (K): H 7.731 7.731 8.196 -0.465
RESID 36 (E): N 118.365 118.365 118.944 -0.579
RESID 36 (E): C 177.868 177.868 178.326 -0.458
RESID 36 (E): CA 59.700 59.700 58.763 0.937
RESID 36 (E): CB 29.300 29.300 29.718 -0.418
RESID 36 (E): H 7.871 7.871 7.442 0.429
RESID 37 (L): N 121.068 121.068 120.182 0.886
RESID 37 (L): C 176.731 176.731 178.288 -1.557
RESID 37 (L): CA 59.500 59.500 57.510 1.990
RESID 37 (L): CB 42.700 42.700 41.881 0.819
RESID 37 (L): H 7.513 7.513 7.292 0.221
RESID 38 (I): N 117.867 117.867 117.950 -0.083
RESID 38 (I): C 178.658 178.658 178.543 0.115
RESID 38 (I): CA 65.300 65.300 65.129 0.171
RESID 38 (I): H 8.206 8.206 8.018 0.188
RESID 39 (Q): N 114.147 114.147 116.491 -2.344
RESID 39 (Q): C 180.003 180.003 176.833 3.170
RESID 39 (Q): CA 59.500 59.500 57.966 1.534
RESID 39 (Q): H 8.238 8.238 7.953 0.285
RESID 40 (K): N 115.051 115.051 119.198 -4.147
RESID 40 (K): C 180.483 180.483 177.625 2.858
RESID 40 (K): CA 57.500 57.500 57.687 -0.187
RESID 40 (K): H 8.298 8.298 7.615 0.683
RESID 41 (E): N 112.448 112.448 117.457 -5.009
RESID 41 (E): C 178.252 178.252 177.074 1.178
RESID 41 (E): CA 55.700 55.700 56.826 -1.126
RESID 41 (E): H 8.328 8.328 8.352 -0.024
RESID 42 (L): N 118.693 118.693 121.601 -2.908
RESID 42 (L): C 179.377 179.377 177.078 2.299
RESID 42 (L): CA 53.300 53.300 53.759 -0.459
RESID 42 (L): H 7.361 7.361 7.415 -0.054
RESID 43 (T): N 125.535 125.535 122.210 3.325
RESID 43 (T): C 180.403 180.403 176.307 4.096
RESID 43 (T): CA 67.300 67.300 66.475 0.825
RESID 43 (T): H 9.926 9.926 8.808 1.118
RESID 44 (I): N 116.467 116.467 120.202 -3.735
RESID 44 (I): C 178.107 178.107 177.392 0.715
RESID 44 (I): CA 62.400 62.400 60.756 1.644
RESID 44 (I): CB 38.300 38.300 37.691 0.609
RESID 44 (I): H 8.214 8.214 8.094 0.120
RESID 45 (G): N 108.241 108.241 109.262 -1.021
RESID 45 (G): C 176.355 176.355 176.028 0.327
RESID 45 (G): CA 47.400 47.400 47.401 -0.001
RESID 45 (G): H 7.750 7.750 7.668 0.082
RESID 46 (S): N 113.635 113.635 114.633 -0.998
RESID 46 (S): C 176.007 176.007 174.692 1.315
RESID 46 (S): CA 60.100 60.100 59.650 0.450
RESID 46 (S): H 7.847 7.847 7.937 -0.090
RESID 47 (K): N 119.437 119.437 119.726 -0.289
RESID 47 (K): C 178.100 178.100 175.768 2.332
RESID 47 (K): CA 56.000 56.000 56.083 -0.083
RESID 47 (K): CB 33.400 33.400 33.677 -0.277
RESID 47 (K): H 7.709 7.709 7.732 -0.023
RESID 48 (L): N 120.169 120.169 121.389 -1.220
RESID 48 (L): C 178.009 178.009 176.392 1.617
RESID 48 (L): CA 55.000 55.000 54.099 0.901
RESID 48 (L): H 7.139 7.139 7.452 -0.313
RESID 49 (Q): N 121.739 121.739 118.931 2.808
RESID 49 (Q): C 179.051 179.051 176.937 2.114
RESID 49 (Q): CA 55.800 55.800 55.259 0.541
RESID 49 (Q): H 7.917 7.917 8.323 -0.406
RESID 50 (D): N 119.121 119.121 122.510 -3.389
RESID 50 (D): C 178.335 178.335 177.584 0.751
RESID 50 (D): CA 59.300 59.300 57.764 1.536
RESID 50 (D): H 7.597 7.597 8.962 -1.365
RESID 51 (A): N 116.624 116.624 121.525 -4.901
RESID 51 (A): C 181.587 181.587 179.780 1.807
RESID 51 (A): CA 57.700 57.700 55.149 2.551
RESID 51 (A): H 7.560 7.560 8.551 -0.991
RESID 52 (E): N 118.931 118.931 118.889 0.042
RESID 52 (E): C 180.495 180.495 179.125 1.370
RESID 52 (E): CA 58.900 58.900 59.077 -0.176
RESID 52 (E): H 8.511 8.511 8.328 0.183
RESID 53 (I): N 120.400 120.400 120.217 0.183
RESID 53 (I): CA 59.000 59.000 65.213 -6.213
RESID 53 (I): H 7.905 7.905 8.406 -0.501
RESID 54 (A): C 181.477 181.477 179.210 2.267
RESID 54 (A): CA 55.600 55.600 55.265 0.335
RESID 55 (R): N 118.315 118.315 119.366 -1.051
RESID 55 (R): C 179.468 179.468 178.439 1.029
RESID 55 (R): CA 59.100 59.100 58.983 0.117
RESID 55 (R): H 7.448 7.448 7.855 -0.407
RESID 56 (L): N 120.310 120.310 121.246 -0.936
RESID 56 (L): C 179.984 179.984 178.752 1.232
RESID 56 (L): CA 58.000 58.000 57.990 0.010
RESID 56 (L): H 7.672 7.672 8.381 -0.709
RESID 57 (M): N 115.780 115.780 116.365 -0.585
RESID 57 (M): C 179.083 179.083 178.801 0.282
RESID 57 (M): H 8.354 8.354 8.474 -0.120
RESID 58 (E): N 117.826 117.826 119.867 -2.041
RESID 58 (E): C 179.161 179.161 177.906 1.255
RESID 58 (E): CA 59.300 59.300 58.335 0.965
RESID 58 (E): CB 31.100 31.100 29.024 2.076
RESID 58 (E): H 7.620 7.620 7.816 -0.196
RESID 59 (D): N 117.801 117.801 120.419 -2.618
RESID 59 (D): CA 57.200 57.200 57.296 -0.096
RESID 59 (D): H 8.693 8.693 8.047 0.646
RESID 60 (L): N 117.370 117.370 117.815 -0.445
RESID 60 (L): C 179.216 179.216 177.665 1.551
RESID 60 (L): CA 56.200 56.200 56.684 -0.484
RESID 60 (L): H 8.159 8.159 7.472 0.687
RESID 61 (D): N 117.835 117.835 118.552 -0.717
RESID 61 (D): C 178.473 178.473 176.358 2.115
RESID 61 (D): CA 52.800 52.800 55.147 -2.347
RESID 61 (D): CB 39.100 39.100 39.795 -0.696
RESID 61 (D): H 7.559 7.559 8.025 -0.466
RESID 62 (R): N 125.783 125.783 123.090 2.693
RESID 62 (R): C 178.519 178.519 177.026 1.493
RESID 62 (R): CA 58.500 58.500 57.716 0.784
RESID 62 (R): CB 30.200 30.200 30.143 0.057
RESID 62 (R): H 7.839 7.839 8.342 -0.503
RESID 63 (N): N 112.348 112.348 115.836 -3.488
RESID 63 (N): C 175.597 175.597 174.201 1.396
RESID 63 (N): CA 51.900 51.900 52.595 -0.695
RESID 63 (N): CB 36.700 36.700 38.904 -2.204
RESID 63 (N): H 7.899 7.899 8.096 -0.197
RESID 64 (K): N 114.407 114.407 118.189 -3.782
RESID 64 (K): C 176.731 176.731 175.258 1.473
RESID 64 (K): CA 59.500 59.500 57.214 2.286
RESID 64 (K): H 7.485 7.485 7.771 -0.286
RESID 65 (D): N 117.880 117.880 120.503 -2.623
RESID 65 (D): C 177.981 177.981 176.402 1.579
RESID 65 (D): CA 52.900 52.900 54.115 -1.215
RESID 65 (D): H 8.184 8.184 9.270 -1.086
RESID 66 (Q): N 114.037 114.037 114.422 -0.385
RESID 66 (Q): C 175.374 175.374 174.765 0.609
RESID 66 (Q): CA 57.900 57.900 57.929 -0.029
RESID 66 (Q): CB 26.200 26.200 25.951 0.249
RESID 66 (Q): H 9.917 9.917 9.050 0.867
RESID 67 (E): N 117.611 117.611 118.307 -0.696
RESID 67 (E): C 176.826 176.826 175.688 1.138
RESID 67 (E): CA 54.000 54.000 54.861 -0.861
RESID 67 (E): CB 33.100 33.100 30.770 2.330
RESID 67 (E): H 7.800 7.800 8.526 -0.726
RESID 68 (V): N 126.064 126.064 125.362 0.702
RESID 68 (V): C 177.398 177.398 175.698 1.700
RESID 68 (V): CA 61.100 61.100 63.770 -2.670
RESID 68 (V): CB 33.300 33.300 31.074 2.226
RESID 68 (V): H 9.656 9.656 7.987 1.669
RESID 69 (N): N 127.002 127.002 126.538 0.464
RESID 69 (N): C 175.438 175.438 175.639 -0.201
RESID 69 (N): CA 51.200 51.200 51.602 -0.403
RESID 69 (N): H 9.036 9.036 9.689 -0.653
RESID 70 (F): N 119.437 119.437 119.279 0.158
RESID 70 (F): C 177.652 177.652 177.230 0.422
RESID 70 (F): CA 63.300 63.300 62.363 0.937
RESID 70 (F): H 9.055 9.055 9.107 -0.052
RESID 71 (Q): N 117.576 117.576 116.862 0.714
RESID 71 (Q): C 180.488 180.488 178.400 2.088
RESID 71 (Q): CA 60.100 60.100 59.218 0.881
RESID 71 (Q): CB 27.900 27.900 28.398 -0.498
RESID 71 (Q): H 8.273 8.273 8.564 -0.291
RESID 72 (E): N 119.971 119.971 120.004 -0.033
RESID 72 (E): C 179.001 179.001 178.868 0.133
RESID 72 (E): CA 58.700 58.700 59.499 -0.799
RESID 72 (E): H 8.631 8.631 7.673 0.958
RESID 73 (Y): N 120.475 120.475 121.239 -0.764
RESID 73 (Y): C 180.040 180.040 177.283 2.757
RESID 73 (Y): H 7.721 7.721 8.143 -0.422
RESID 74 (V): N 119.604 119.604 118.882 0.722
RESID 74 (V): C 177.821 177.821 177.726 0.095
RESID 74 (V): CA 60.200 60.200 66.864 -6.664
RESID 74 (V): CB 33.800 33.800 31.166 2.634
RESID 74 (V): H 8.147 8.147 7.990 0.157
RESID 75 (T): N 124.638 124.638 117.342 7.296
RESID 75 (T): C 179.971 179.971 176.266 3.705
RESID 75 (T): CA 60.600 60.600 66.915 -6.314
RESID 75 (T): H 7.714 7.714 7.503 0.211
RESID 76 (F): N 116.963 116.963 122.587 -5.624
RESID 76 (F): C 177.695 177.695 176.370 1.325
RESID 76 (F): CA 60.000 60.000 60.536 -0.536
RESID 76 (F): H 7.864 7.864 7.551 0.313
RESID 77 (L): N 117.568 117.568 118.886 -1.318
RESID 77 (L): C 180.668 180.668 178.720 1.948
RESID 77 (L): CA 57.800 57.800 57.388 0.412
RESID 77 (L): H 7.913 7.913 8.179 -0.266
RESID 78 (G): N 104.257 104.257 106.173 -1.916
RESID 78 (G): C 176.062 176.062 175.317 0.745
RESID 78 (G): CA 47.600 47.600 46.935 0.665
RESID 78 (G): H 8.057 8.057 8.328 -0.271
RESID 79 (A): N 124.122 124.122 125.063 -0.941
RESID 79 (A): C 182.313 182.313 179.611 2.702
RESID 79 (A): CA 55.100 55.100 54.816 0.284
RESID 79 (A): H 7.804 7.804 7.642 0.162
RESID 80 (L): N 117.976 117.976 118.715 -0.739
RESID 80 (L): C 178.389 178.389 179.020 -0.631
RESID 80 (L): CA 57.400 57.400 57.429 -0.029
RESID 80 (L): H 8.045 8.045 7.714 0.331
RESID 81 (A): N 121.199 121.199 121.741 -0.542
RESID 81 (A): C 181.617 181.617 179.677 1.940
RESID 81 (A): CA 55.300 55.300 54.904 0.396
RESID 81 (A): H 8.152 8.152 7.724 0.428
RESID 82 (L): N 117.392 117.392 119.248 -1.856
RESID 82 (L): C 180.828 180.828 179.160 1.668
RESID 82 (L): CA 58.800 58.800 57.795 1.005
RESID 82 (L): H 7.238 7.238 8.013 -0.775
RESID 83 (I): N 124.342 124.342 119.272 5.070
RESID 83 (I): C 177.495 177.495 178.253 -0.758
RESID 83 (I): CA 60.500 60.500 65.286 -4.786
RESID 83 (I): H 8.726 8.726 7.646 1.080
RESID 84 (Y): N 120.026 120.026 118.388 1.638
RESID 84 (Y): C 177.236 177.236 178.246 -1.010
RESID 84 (Y): CA 56.900 56.900 60.736 -3.836
RESID 84 (Y): H 8.241 8.241 7.872 0.369
RESID 85 (N): N 117.125 117.125 116.776 0.349
RESID 85 (N): C 175.508 175.508 177.272 -1.764
RESID 85 (N): CA 56.600 56.600 55.363 1.237
RESID 85 (N): H 7.681 7.681 7.711 -0.030
RESID 86 (E): N 119.756 119.756 118.884 0.872
RESID 86 (E): C 177.821 177.821 178.191 -0.370
RESID 86 (E): H 8.790 8.790 8.136 0.654
RESID 87 (A): N 112.780 112.780 120.834 -8.054
RESID 87 (A): H 8.241 8.241 7.528 0.713
RESID 88 (L): N 118.627 118.627 117.341 1.286
RESID 88 (L): CA 57.900 57.900 55.340 2.560
RESID 88 (L): H 8.384 8.384 7.582 0.802
RESID 89 (K): N 118.552 118.552 119.621 -1.069
RESID 89 (K): C 177.332 177.332 176.800 0.532
RESID 89 (K): CA 56.900 56.900 56.172 0.729
RESID 89 (K): H 7.854 7.854 7.597 0.257
N HA C CA CB H
RESID 4 (P): ----- ----- 2.051 0.594 ----- -----
RESID 5 (L): 0.858 ----- 0.708 0.132 ----- 1.268
RESID 6 (D): 0.422 ----- 3.227 0.259 ----- -0.532
RESID 7 (Q): -0.820 ----- 1.530 0.300 ----- -0.422
RESID 8 (A): 0.463 ----- ----- 0.192 ----- -0.064
RESID 9 (I): ----- ----- 0.790 2.051 ----- -----
RESID 10 (G): -2.938 ----- 1.652 0.088 ----- -0.364
RESID 11 (L): 1.645 ----- -0.147 0.532 ----- 0.022
RESID 12 (L): 2.412 ----- 2.974 0.626 ----- 0.066
RESID 13 (V): 1.013 ----- 0.229 0.318 ----- 0.034
RESID 14 (A): 0.006 ----- -3.941 0.386 ----- 0.614
RESID 15 (I): 0.602 ----- 0.267 -0.049 ----- 0.907
RESID 16 (F): -1.595 ----- ----- ----- ----- -0.717
RESID 17 (H): ----- ----- 1.663 -1.023 0.857 -----
RESID 18 (K): 2.104 ----- 3.427 0.617 7.657 1.344
RESID 19 (Y): 5.038 ----- 3.558 -2.926 ----- 1.392
RESID 20 (S): 5.182 ----- 2.927 -1.875 -0.470 0.081
RESID 21 (G): -3.683 ----- 0.705 0.685 ----- -1.002
RESID 22 (R): 3.193 ----- 2.226 2.212 -1.034 -1.707
RESID 23 (E): -0.094 ----- 1.246 -1.310 1.006 1.439
RESID 24 (G): 2.025 ----- 0.835 0.273 ----- 0.399
RESID 25 (D): 4.058 ----- 3.122 1.970 ----- 0.276
RESID 26 (K): 2.634 ----- ----- 1.564 4.506 0.459
RESID 27 (H): -2.202 ----- 1.212 -1.390 -1.247 -0.242
RESID 28 (T): -4.700 ----- 1.042 -0.495 ----- -0.274
RESID 29 (L): 0.107 ----- 4.490 1.463 -2.476 0.284
RESID 30 (S): 11.714 ----- 1.865 0.251 ----- -0.122
RESID 31 (K): -0.794 ----- ----- 0.151 ----- 0.838
RESID 32 (K): ----- ----- 2.661 1.431 ----- -----
RESID 33 (E): -0.322 ----- 0.802 -0.352 ----- -0.062
RESID 34 (L): -3.484 ----- 1.369 -0.007 ----- -0.438
RESID 35 (K): -2.659 ----- ----- 0.735 0.297 -0.465
RESID 36 (E): -0.579 ----- -0.458 0.937 -0.418 0.429
RESID 37 (L): 0.886 ----- -1.557 1.990 0.819 0.221
RESID 38 (I): -0.083 ----- 0.115 0.171 ----- 0.188
RESID 39 (Q): -2.344 ----- 3.170 1.534 ----- 0.285
RESID 40 (K): -4.147 ----- 2.858 -0.187 ----- 0.683
RESID 41 (E): -5.009 ----- 1.178 -1.126 ----- -0.024
RESID 42 (L): -2.908 ----- 2.299 -0.459 ----- -0.054
RESID 43 (T): 3.325 ----- 4.096 0.825 ----- 1.118
RESID 44 (I): -3.735 ----- 0.715 1.644 0.609 0.120
RESID 45 (G): -1.021 ----- 0.327 -0.001 ----- 0.082
RESID 46 (S): -0.998 ----- 1.315 0.450 ----- -0.090
RESID 47 (K): -0.289 ----- 2.332 -0.083 -0.277 -0.023
RESID 48 (L): -1.220 ----- 1.617 0.901 ----- -0.313
RESID 49 (Q): 2.808 ----- 2.114 0.541 ----- -0.406
RESID 50 (D): -3.389 ----- 0.751 1.536 ----- -1.365
RESID 51 (A): -4.901 ----- 1.807 2.551 ----- -0.991
RESID 52 (E): 0.042 ----- 1.370 -0.176 ----- 0.183
RESID 53 (I): 0.183 ----- ----- -6.213 ----- -0.501
RESID 54 (A): ----- ----- 2.267 0.335 ----- -----
RESID 55 (R): -1.051 ----- 1.029 0.117 ----- -0.407
RESID 56 (L): -0.936 ----- 1.232 0.010 ----- -0.709
RESID 57 (M): -0.585 ----- 0.282 ----- ----- -0.120
RESID 58 (E): -2.041 ----- 1.255 0.965 2.076 -0.196
RESID 59 (D): -2.618 ----- ----- -0.096 ----- 0.646
RESID 60 (L): -0.445 ----- 1.551 -0.484 ----- 0.687
RESID 61 (D): -0.717 ----- 2.115 -2.347 -0.696 -0.466
RESID 62 (R): 2.693 ----- 1.493 0.784 0.057 -0.503
RESID 63 (N): -3.488 ----- 1.396 -0.695 -2.204 -0.197
RESID 64 (K): -3.782 ----- 1.473 2.286 ----- -0.286
RESID 65 (D): -2.623 ----- 1.579 -1.215 ----- -1.086
RESID 66 (Q): -0.385 ----- 0.609 -0.029 0.249 0.867
RESID 67 (E): -0.696 ----- 1.138 -0.861 2.330 -0.726
RESID 68 (V): 0.702 ----- 1.700 -2.670 2.226 1.669
RESID 69 (N): 0.464 ----- -0.201 -0.403 ----- -0.653
RESID 70 (F): 0.158 ----- 0.422 0.937 ----- -0.052
RESID 71 (Q): 0.714 ----- 2.088 0.881 -0.498 -0.291
RESID 72 (E): -0.033 ----- 0.133 -0.799 ----- 0.958
RESID 73 (Y): -0.764 ----- 2.757 ----- ----- -0.422
RESID 74 (V): 0.722 ----- 0.095 -6.664 2.634 0.157
RESID 75 (T): 7.296 ----- 3.705 -6.314 ----- 0.211
RESID 76 (F): -5.624 ----- 1.325 -0.536 ----- 0.313
RESID 77 (L): -1.318 ----- 1.948 0.412 ----- -0.266
RESID 78 (G): -1.916 ----- 0.745 0.665 ----- -0.271
RESID 79 (A): -0.941 ----- 2.702 0.284 ----- 0.162
RESID 80 (L): -0.739 ----- -0.631 -0.029 ----- 0.331
RESID 81 (A): -0.542 ----- 1.940 0.396 ----- 0.428
RESID 82 (L): -1.856 ----- 1.668 1.005 ----- -0.775
RESID 83 (I): 5.070 ----- -0.758 -4.786 ----- 1.080
RESID 84 (Y): 1.638 ----- -1.010 -3.836 ----- 0.369
RESID 85 (N): 0.349 ----- -1.764 1.237 ----- -0.030
RESID 86 (E): 0.872 ----- -0.370 ----- ----- 0.654
RESID 87 (A): -8.054 ----- ----- ----- ----- 0.713
RESID 88 (L): 1.286 ----- ----- 2.560 ----- 0.802
RESID 89 (K): -1.069 ----- 0.532 0.729 ----- 0.257
DATA CS_STAT_INFO N RMS: 3.003 ppm Count: 92 Average Difference: 0.306 +/- 3.004 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.886 ppm Count: 79 Average Difference: -1.281 +/- 1.394 ppm
DATA CS_STAT_INFO CA RMS: 1.804 ppm Count: 88 Average Difference: 0.078 +/- 1.813 ppm
DATA CS_STAT_INFO CB RMS: 2.319 ppm Count: 22 Average Difference: -0.727 +/- 2.254 ppm
DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 92 Average Difference: -0.096 +/- 0.637 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 118.453 0.174
RESID 3 (S): H 8.384 8.384 8.560 -0.176
RESID 4 (P): C 180.814 180.814 178.788 2.026
RESID 4 (P): CA 66.500 66.500 65.781 0.718
RESID 5 (L): N 119.501 119.501 118.734 0.767
RESID 5 (L): C 179.272 179.272 178.509 0.763
RESID 5 (L): CA 58.600 58.600 58.214 0.386
RESID 5 (L): H 9.386 9.386 8.128 1.258
RESID 6 (D): N 119.191 119.191 118.560 0.631
RESID 6 (D): C 182.313 182.313 179.110 3.203
RESID 6 (D): CA 58.000 58.000 57.801 0.199
RESID 6 (D): H 7.912 7.912 8.390 -0.478
RESID 7 (Q): N 117.979 117.979 118.975 -0.996
RESID 7 (Q): C 179.998 179.998 178.478 1.520
RESID 7 (Q): CA 58.900 58.900 58.470 0.430
RESID 7 (Q): H 8.065 8.065 8.495 -0.430
RESID 8 (A): N 124.008 124.008 123.167 0.841
RESID 8 (A): CA 55.500 55.500 55.240 0.260
RESID 8 (A): H 8.159 8.159 8.066 0.093
RESID 9 (I): C 179.258 179.258 178.390 0.868
RESID 9 (I): CA 64.900 64.900 62.914 1.986
RESID 10 (G): N 105.447 105.447 108.221 -2.774
RESID 10 (G): C 177.984 177.984 176.383 1.601
RESID 10 (G): CA 47.300 47.300 47.205 0.095
RESID 10 (G): H 8.062 8.062 8.559 -0.497
RESID 11 (L): N 124.755 124.755 122.933 1.822
RESID 11 (L): C 178.346 178.346 178.712 -0.366
RESID 11 (L): CA 58.000 58.000 57.639 0.361
RESID 11 (L): H 8.067 8.067 8.193 -0.126
RESID 12 (L): N 121.609 121.609 119.226 2.383
RESID 12 (L): C 182.560 182.560 179.499 3.061
RESID 12 (L): CA 59.000 59.000 58.270 0.730
RESID 12 (L): H 7.997 7.997 7.755 0.242
RESID 13 (V): N 119.951 119.951 118.993 0.958
RESID 13 (V): C 178.016 178.016 177.857 0.159
RESID 13 (V): CA 67.100 67.100 66.856 0.244
RESID 13 (V): H 8.087 8.087 8.043 0.044
RESID 14 (A): N 122.867 122.867 122.526 0.341
RESID 14 (A): C 175.380 175.380 179.855 -4.475
RESID 14 (A): CA 55.600 55.600 55.299 0.301
RESID 14 (A): H 8.363 8.363 7.993 0.370
RESID 15 (I): N 118.496 118.496 118.916 -0.420
RESID 15 (I): C 178.058 178.058 177.921 0.137
RESID 15 (I): CA 64.800 64.800 65.174 -0.374
RESID 15 (I): H 8.787 8.787 8.002 0.785
RESID 16 (F): N 119.259 119.259 120.931 -1.672
RESID 16 (F): H 7.171 7.171 8.055 -0.884
RESID 17 (H): C 178.660 178.660 177.928 0.732
RESID 17 (H): CA 54.800 54.800 57.237 -2.437
RESID 17 (H): CB 30.000 30.000 29.387 0.614
RESID 18 (K): N 122.924 122.924 120.131 2.793
RESID 18 (K): C 180.221 180.221 176.641 3.580
RESID 18 (K): CA 58.800 58.800 58.343 0.457
RESID 18 (K): CB 40.200 40.200 32.214 7.986
RESID 18 (K): H 8.880 8.880 7.783 1.097
RESID 19 (Y): N 120.227 120.227 114.245 5.982
RESID 19 (Y): C 178.435 178.435 175.048 3.387
RESID 19 (Y): CA 55.300 55.300 58.570 -3.270
RESID 19 (Y): H 8.879 8.879 7.430 1.449
RESID 20 (S): N 119.760 119.760 114.543 5.217
RESID 20 (S): C 178.376 178.376 175.450 2.926
RESID 20 (S): CA 56.900 56.900 58.815 -1.915
RESID 20 (S): CB 61.700 61.700 61.962 -0.262
RESID 20 (S): H 7.557 7.557 7.717 -0.160
RESID 21 (G): N 111.202 111.202 114.538 -3.336
RESID 21 (G): C 174.862 174.862 174.441 0.421
RESID 21 (G): CA 45.600 45.600 45.170 0.430
RESID 21 (G): H 7.696 7.696 8.825 -1.129
RESID 22 (R): N 122.200 122.200 119.110 3.090
RESID 22 (R): C 178.336 178.336 176.211 2.125
RESID 22 (R): CA 59.500 59.500 57.275 2.225
RESID 22 (R): CB 30.500 30.500 31.385 -0.885
RESID 22 (R): H 7.311 7.311 8.903 -1.592
RESID 23 (E): N 115.984 115.984 118.676 -2.692
RESID 23 (E): C 177.129 177.129 176.472 0.657
RESID 23 (E): CA 54.300 54.300 55.314 -1.014
RESID 23 (E): CB 33.200 33.200 31.372 1.828
RESID 23 (E): H 9.488 9.488 8.372 1.116
RESID 24 (G): N 114.031 114.031 114.280 -0.249
RESID 24 (G): C 174.499 174.499 173.857 0.642
RESID 24 (G): CA 45.900 45.900 45.672 0.228
RESID 24 (G): H 9.048 9.048 8.703 0.345
RESID 25 (D): N 125.634 125.634 123.842 1.792
RESID 25 (D): C 177.998 177.998 175.803 2.195
RESID 25 (D): CA 55.000 55.000 53.419 1.581
RESID 25 (D): H 8.249 8.249 8.330 -0.081
RESID 26 (K): N 121.469 121.469 124.487 -3.018
RESID 26 (K): CA 57.600 57.600 57.011 0.589
RESID 26 (K): CB 37.800 37.800 30.797 7.003
RESID 26 (K): H 9.043 9.043 8.730 0.313
RESID 27 (H): N 112.780 112.780 116.858 -4.078
RESID 27 (H): C 175.067 175.067 174.493 0.574
RESID 27 (H): CA 55.300 55.300 56.929 -1.629
RESID 27 (H): CB 30.300 30.300 33.550 -3.250
RESID 27 (H): H 8.241 8.241 8.625 -0.384
RESID 28 (T): N 106.447 106.447 113.323 -6.876
RESID 28 (T): C 174.469 174.469 173.570 0.899
RESID 28 (T): CA 60.000 60.000 60.748 -0.748
RESID 28 (T): H 7.248 7.248 7.694 -0.446
RESID 29 (L): N 125.037 125.037 125.678 -0.641
RESID 29 (L): C 180.751 180.751 176.595 4.156
RESID 29 (L): CA 55.200 55.200 54.198 1.002
RESID 29 (L): CB 41.800 41.800 42.755 -0.956
RESID 29 (L): H 9.421 9.421 9.178 0.243
RESID 30 (S): N 131.373 131.373 120.381 10.992
RESID 30 (S): C 177.946 177.946 176.103 1.843
RESID 30 (S): CA 57.900 57.900 57.773 0.127
RESID 30 (S): H 9.312 9.312 9.562 -0.250
RESID 31 (K): N 117.689 117.689 120.515 -2.826
RESID 31 (K): CA 57.800 57.800 59.127 -1.327
RESID 31 (K): H 9.659 9.659 8.915 0.744
RESID 32 (K): C 180.677 180.677 178.419 2.258
RESID 32 (K): CA 59.800 59.800 59.694 0.106
RESID 33 (E): N 120.336 120.336 120.595 -0.259
RESID 33 (E): C 179.654 179.654 179.094 0.560
RESID 33 (E): CA 59.300 59.300 59.478 -0.178
RESID 33 (E): H 7.608 7.608 7.666 -0.058
RESID 34 (L): N 117.303 117.303 120.310 -3.007
RESID 34 (L): C 179.420 179.420 177.823 1.597
RESID 34 (L): CA 58.200 58.200 57.990 0.210
RESID 34 (L): H 7.659 7.659 8.483 -0.824
RESID 35 (K): N 116.520 116.520 118.970 -2.450
RESID 35 (K): CA 60.700 60.700 59.883 0.818
RESID 35 (K): CB 32.000 32.000 32.088 -0.088
RESID 35 (K): H 7.731 7.731 7.541 0.190
RESID 36 (E): N 118.365 118.365 119.064 -0.699
RESID 36 (E): C 177.868 177.868 178.369 -0.501
RESID 36 (E): CA 59.700 59.700 58.965 0.736
RESID 36 (E): CB 29.300 29.300 29.766 -0.466
RESID 36 (E): H 7.871 7.871 7.619 0.252
RESID 37 (L): N 121.068 121.068 120.195 0.873
RESID 37 (L): C 176.731 176.731 178.374 -1.643
RESID 37 (L): CA 59.500 59.500 57.674 1.826
RESID 37 (L): CB 42.700 42.700 41.979 0.721
RESID 37 (L): H 7.513 7.513 7.703 -0.190
RESID 38 (I): N 117.867 117.867 118.219 -0.352
RESID 38 (I): C 178.658 178.658 178.431 0.227
RESID 38 (I): CA 65.300 65.300 65.299 0.001
RESID 38 (I): H 8.206 8.206 8.167 0.039
RESID 39 (Q): N 114.147 114.147 116.057 -1.910
RESID 39 (Q): C 180.003 180.003 176.900 3.103
RESID 39 (Q): CA 59.500 59.500 57.741 1.759
RESID 39 (Q): H 8.238 8.238 7.986 0.252
RESID 40 (K): N 115.051 115.051 119.021 -3.970
RESID 40 (K): C 180.483 180.483 177.491 2.992
RESID 40 (K): CA 57.500 57.500 57.540 -0.040
RESID 40 (K): H 8.298 8.298 7.728 0.570
RESID 41 (E): N 112.448 112.448 117.389 -4.941
RESID 41 (E): C 178.252 178.252 176.809 1.443
RESID 41 (E): CA 55.700 55.700 56.375 -0.675
RESID 41 (E): H 8.328 8.328 8.359 -0.031
RESID 42 (L): N 118.693 118.693 121.619 -2.926
RESID 42 (L): C 179.377 179.377 177.080 2.297
RESID 42 (L): CA 53.300 53.300 53.941 -0.640
RESID 42 (L): H 7.361 7.361 7.328 0.033
RESID 43 (T): N 125.535 125.535 121.760 3.775
RESID 43 (T): C 180.403 180.403 175.532 4.871
RESID 43 (T): CA 67.300 67.300 65.969 1.331
RESID 43 (T): H 9.926 9.926 8.632 1.294
RESID 44 (I): N 116.467 116.467 120.411 -3.944
RESID 44 (I): C 178.107 178.107 178.056 0.051
RESID 44 (I): CA 62.400 62.400 61.141 1.259
RESID 44 (I): CB 38.300 38.300 38.013 0.287
RESID 44 (I): H 8.214 8.214 7.820 0.394
RESID 45 (G): N 108.241 108.241 109.592 -1.351
RESID 45 (G): C 176.355 176.355 176.412 -0.057
RESID 45 (G): CA 47.400 47.400 47.254 0.146
RESID 45 (G): H 7.750 7.750 8.677 -0.927
RESID 46 (S): N 113.635 113.635 114.025 -0.390
RESID 46 (S): C 176.007 176.007 175.123 0.884
RESID 46 (S): CA 60.100 60.100 59.946 0.154
RESID 46 (S): H 7.847 7.847 7.795 0.052
RESID 47 (K): N 119.437 119.437 119.320 0.117
RESID 47 (K): C 178.100 178.100 176.239 1.861
RESID 47 (K): CA 56.000 56.000 55.831 0.169
RESID 47 (K): CB 33.400 33.400 33.627 -0.227
RESID 47 (K): H 7.709 7.709 7.589 0.120
RESID 48 (L): N 120.169 120.169 121.152 -0.983
RESID 48 (L): C 178.009 178.009 176.635 1.374
RESID 48 (L): CA 55.000 55.000 54.413 0.586
RESID 48 (L): H 7.139 7.139 7.328 -0.189
RESID 49 (Q): N 121.739 121.739 120.790 0.949
RESID 49 (Q): C 179.051 179.051 176.758 2.293
RESID 49 (Q): CA 55.800 55.800 55.362 0.438
RESID 49 (Q): H 7.917 7.917 8.237 -0.320
RESID 50 (D): N 119.121 119.121 124.380 -5.259
RESID 50 (D): C 178.335 178.335 177.732 0.603
RESID 50 (D): CA 59.300 59.300 57.972 1.328
RESID 50 (D): H 7.597 7.597 8.976 -1.379
RESID 51 (A): N 116.624 116.624 121.855 -5.231
RESID 51 (A): C 181.587 181.587 179.966 1.621
RESID 51 (A): CA 57.700 57.700 55.144 2.556
RESID 51 (A): H 7.560 7.560 8.425 -0.865
RESID 52 (E): N 118.931 118.931 119.220 -0.289
RESID 52 (E): C 180.495 180.495 179.065 1.430
RESID 52 (E): CA 58.900 58.900 58.805 0.095
RESID 52 (E): H 8.511 8.511 7.501 1.010
RESID 53 (I): N 120.400 120.400 120.461 -0.061
RESID 53 (I): CA 59.000 59.000 65.191 -6.191
RESID 53 (I): H 7.905 7.905 8.384 -0.479
RESID 54 (A): C 181.477 181.477 179.269 2.208
RESID 54 (A): CA 55.600 55.600 55.322 0.278
RESID 55 (R): N 118.315 118.315 119.163 -0.848
RESID 55 (R): C 179.468 179.468 178.403 1.065
RESID 55 (R): CA 59.100 59.100 58.946 0.154
RESID 55 (R): H 7.448 7.448 7.681 -0.233
RESID 56 (L): N 120.310 120.310 121.626 -1.316
RESID 56 (L): C 179.984 179.984 178.709 1.275
RESID 56 (L): CA 58.000 58.000 58.005 -0.005
RESID 56 (L): H 7.672 7.672 8.348 -0.676
RESID 57 (M): N 115.780 115.780 115.977 -0.197
RESID 57 (M): C 179.083 179.083 178.495 0.588
RESID 57 (M): H 8.354 8.354 8.462 -0.108
RESID 58 (E): N 117.826 117.826 119.964 -2.138
RESID 58 (E): C 179.161 179.161 177.874 1.287
RESID 58 (E): CA 59.300 59.300 58.439 0.861
RESID 58 (E): CB 31.100 31.100 29.141 1.959
RESID 58 (E): H 7.620 7.620 7.618 0.002
RESID 59 (D): N 117.801 117.801 120.718 -2.917
RESID 59 (D): CA 57.200 57.200 57.289 -0.089
RESID 59 (D): H 8.693 8.693 8.188 0.505
RESID 60 (L): N 117.370 117.370 117.683 -0.313
RESID 60 (L): C 179.216 179.216 176.649 2.567
RESID 60 (L): CA 56.200 56.200 56.697 -0.497
RESID 60 (L): H 8.159 8.159 7.787 0.372
RESID 61 (D): N 117.835 117.835 118.413 -0.578
RESID 61 (D): C 178.473 178.473 176.500 1.973
RESID 61 (D): CA 52.800 52.800 54.919 -2.119
RESID 61 (D): CB 39.100 39.100 40.141 -1.041
RESID 61 (D): H 7.559 7.559 7.907 -0.348
RESID 62 (R): N 125.783 125.783 125.782 0.001
RESID 62 (R): C 178.519 178.519 177.853 0.666
RESID 62 (R): CA 58.500 58.500 56.226 2.274
RESID 62 (R): CB 30.200 30.200 30.663 -0.463
RESID 62 (R): H 7.839 7.839 8.662 -0.823
RESID 63 (N): N 112.348 112.348 117.976 -5.628
RESID 63 (N): C 175.597 175.597 175.220 0.377
RESID 63 (N): CA 51.900 51.900 54.294 -2.394
RESID 63 (N): CB 36.700 36.700 39.240 -2.540
RESID 63 (N): H 7.899 7.899 8.004 -0.105
RESID 64 (K): N 114.407 114.407 116.614 -2.207
RESID 64 (K): C 176.731 176.731 175.189 1.542
RESID 64 (K): CA 59.500 59.500 57.095 2.405
RESID 64 (K): H 7.485 7.485 8.436 -0.951
RESID 65 (D): N 117.880 117.880 116.397 1.483
RESID 65 (D): C 177.981 177.981 176.189 1.792
RESID 65 (D): CA 52.900 52.900 53.770 -0.870
RESID 65 (D): H 8.184 8.184 8.159 0.025
RESID 66 (Q): N 114.037 114.037 114.352 -0.315
RESID 66 (Q): C 175.374 175.374 174.850 0.524
RESID 66 (Q): CA 57.900 57.900 57.938 -0.038
RESID 66 (Q): CB 26.200 26.200 26.205 -0.005
RESID 66 (Q): H 9.917 9.917 8.240 1.677
RESID 67 (E): N 117.611 117.611 118.045 -0.434
RESID 67 (E): C 176.826 176.826 175.762 1.064
RESID 67 (E): CA 54.000 54.000 54.892 -0.892
RESID 67 (E): CB 33.100 33.100 30.905 2.195
RESID 67 (E): H 7.800 7.800 8.072 -0.272
RESID 68 (V): N 126.064 126.064 126.155 -0.091
RESID 68 (V): C 177.398 177.398 175.303 2.095
RESID 68 (V): CA 61.100 61.100 63.330 -2.229
RESID 68 (V): CB 33.300 33.300 31.907 1.393
RESID 68 (V): H 9.656 9.656 7.930 1.726
RESID 69 (N): N 127.002 127.002 125.607 1.395
RESID 69 (N): C 175.438 175.438 176.018 -0.580
RESID 69 (N): CA 51.200 51.200 51.977 -0.777
RESID 69 (N): H 9.036 9.036 8.212 0.824
RESID 70 (F): N 119.437 119.437 119.754 -0.317
RESID 70 (F): C 177.652 177.652 177.324 0.328
RESID 70 (F): CA 63.300 63.300 62.242 1.058
RESID 70 (F): H 9.055 9.055 9.047 0.008
RESID 71 (Q): N 117.576 117.576 117.596 -0.020
RESID 71 (Q): C 180.488 180.488 178.369 2.119
RESID 71 (Q): CA 60.100 60.100 59.388 0.712
RESID 71 (Q): CB 27.900 27.900 28.134 -0.234
RESID 71 (Q): H 8.273 8.273 8.340 -0.067
RESID 72 (E): N 119.971 119.971 119.688 0.283
RESID 72 (E): C 179.001 179.001 178.847 0.154
RESID 72 (E): CA 58.700 58.700 59.172 -0.471
RESID 72 (E): H 8.631 8.631 8.025 0.606
RESID 73 (Y): N 120.475 120.475 120.980 -0.505
RESID 73 (Y): C 180.040 180.040 177.217 2.823
RESID 73 (Y): H 7.721 7.721 7.879 -0.158
RESID 74 (V): N 119.604 119.604 118.539 1.065
RESID 74 (V): C 177.821 177.821 177.621 0.200
RESID 74 (V): CA 60.200 60.200 66.363 -6.163
RESID 74 (V): CB 33.800 33.800 31.012 2.788
RESID 74 (V): H 8.147 8.147 7.967 0.180
RESID 75 (T): N 124.638 124.638 117.159 7.479
RESID 75 (T): C 179.971 179.971 176.353 3.618
RESID 75 (T): CA 60.600 60.600 66.605 -6.005
RESID 75 (T): H 7.714 7.714 7.469 0.245
RESID 76 (F): N 116.963 116.963 122.664 -5.701
RESID 76 (F): C 177.695 177.695 176.424 1.271
RESID 76 (F): CA 60.000 60.000 60.633 -0.633
RESID 76 (F): H 7.864 7.864 7.321 0.543
RESID 77 (L): N 117.568 117.568 118.909 -1.341
RESID 77 (L): C 180.668 180.668 178.732 1.936
RESID 77 (L): CA 57.800 57.800 57.210 0.590
RESID 77 (L): H 7.913 7.913 7.415 0.498
RESID 78 (G): N 104.257 104.257 106.334 -2.077
RESID 78 (G): C 176.062 176.062 175.359 0.703
RESID 78 (G): CA 47.600 47.600 46.993 0.607
RESID 78 (G): H 8.057 8.057 8.380 -0.323
RESID 79 (A): N 124.122 124.122 124.950 -0.828
RESID 79 (A): C 182.313 182.313 179.623 2.690
RESID 79 (A): CA 55.100 55.100 54.789 0.311
RESID 79 (A): H 7.804 7.804 7.658 0.146
RESID 80 (L): N 117.976 117.976 118.816 -0.840
RESID 80 (L): C 178.389 178.389 179.017 -0.628
RESID 80 (L): CA 57.400 57.400 57.477 -0.077
RESID 80 (L): H 8.045 8.045 7.580 0.465
RESID 81 (A): N 121.199 121.199 122.292 -1.093
RESID 81 (A): C 181.617 181.617 179.667 1.950
RESID 81 (A): CA 55.300 55.300 55.160 0.140
RESID 81 (A): H 8.152 8.152 7.830 0.322
RESID 82 (L): N 117.392 117.392 119.224 -1.832
RESID 82 (L): C 180.828 180.828 179.196 1.632
RESID 82 (L): CA 58.800 58.800 57.893 0.907
RESID 82 (L): H 7.238 7.238 7.799 -0.561
RESID 83 (I): N 124.342 124.342 119.654 4.688
RESID 83 (I): C 177.495 177.495 178.089 -0.594
RESID 83 (I): CA 60.500 60.500 65.609 -5.109
RESID 83 (I): H 8.726 8.726 7.657 1.069
RESID 84 (Y): N 120.026 120.026 119.042 0.984
RESID 84 (Y): C 177.236 177.236 178.220 -0.984
RESID 84 (Y): CA 56.900 56.900 62.261 -5.361
RESID 84 (Y): H 8.241 8.241 8.546 -0.305
RESID 85 (N): N 117.125 117.125 116.466 0.659
RESID 85 (N): C 175.508 175.508 177.805 -2.297
RESID 85 (N): CA 56.600 56.600 55.839 0.761
RESID 85 (N): H 7.681 7.681 8.223 -0.542
RESID 86 (E): N 119.756 119.756 120.013 -0.257
RESID 86 (E): C 177.821 177.821 178.509 -0.688
RESID 86 (E): H 8.790 8.790 8.241 0.549
RESID 87 (A): N 112.780 112.780 119.659 -6.879
RESID 87 (A): H 8.241 8.241 7.859 0.382
RESID 88 (L): N 118.627 118.627 116.952 1.675
RESID 88 (L): CA 57.900 57.900 55.300 2.600
RESID 88 (L): H 8.384 8.384 7.218 1.166
RESID 89 (K): N 118.552 118.552 120.085 -1.533
RESID 89 (K): C 177.332 177.332 177.392 -0.060
RESID 89 (K): CA 56.900 56.900 57.369 -0.469
RESID 89 (K): H 7.854 7.854 7.663 0.191
N HA C CA CB H
RESID 4 (P): ----- ----- 2.026 0.718 ----- -----
RESID 5 (L): 0.767 ----- 0.763 0.386 ----- 1.258
RESID 6 (D): 0.631 ----- 3.203 0.199 ----- -0.478
RESID 7 (Q): -0.996 ----- 1.520 0.430 ----- -0.430
RESID 8 (A): 0.841 ----- ----- 0.260 ----- 0.093
RESID 9 (I): ----- ----- 0.868 1.986 ----- -----
RESID 10 (G): -2.774 ----- 1.601 0.095 ----- -0.497
RESID 11 (L): 1.822 ----- -0.366 0.361 ----- -0.126
RESID 12 (L): 2.383 ----- 3.061 0.730 ----- 0.242
RESID 13 (V): 0.958 ----- 0.159 0.244 ----- 0.044
RESID 14 (A): 0.341 ----- -4.475 0.301 ----- 0.370
RESID 15 (I): -0.420 ----- 0.137 -0.374 ----- 0.785
RESID 16 (F): -1.672 ----- ----- ----- ----- -0.884
RESID 17 (H): ----- ----- 0.732 -2.437 0.614 -----
RESID 18 (K): 2.793 ----- 3.580 0.457 7.986 1.097
RESID 19 (Y): 5.982 ----- 3.387 -3.270 ----- 1.449
RESID 20 (S): 5.217 ----- 2.926 -1.915 -0.262 -0.160
RESID 21 (G): -3.336 ----- 0.421 0.430 ----- -1.129
RESID 22 (R): 3.090 ----- 2.125 2.225 -0.885 -1.592
RESID 23 (E): -2.692 ----- 0.657 -1.014 1.828 1.116
RESID 24 (G): -0.249 ----- 0.642 0.228 ----- 0.345
RESID 25 (D): 1.792 ----- 2.195 1.581 ----- -0.081
RESID 26 (K): -3.018 ----- ----- 0.589 7.003 0.313
RESID 27 (H): -4.078 ----- 0.574 -1.629 -3.250 -0.384
RESID 28 (T): -6.876 ----- 0.899 -0.748 ----- -0.446
RESID 29 (L): -0.641 ----- 4.156 1.002 -0.956 0.243
RESID 30 (S): 10.992 ----- 1.843 0.127 ----- -0.250
RESID 31 (K): -2.826 ----- ----- -1.327 ----- 0.744
RESID 32 (K): ----- ----- 2.258 0.106 ----- -----
RESID 33 (E): -0.259 ----- 0.560 -0.178 ----- -0.058
RESID 34 (L): -3.007 ----- 1.597 0.210 ----- -0.824
RESID 35 (K): -2.450 ----- ----- 0.818 -0.088 0.190
RESID 36 (E): -0.699 ----- -0.501 0.736 -0.466 0.252
RESID 37 (L): 0.873 ----- -1.643 1.826 0.721 -0.190
RESID 38 (I): -0.352 ----- 0.227 0.001 ----- 0.039
RESID 39 (Q): -1.910 ----- 3.103 1.759 ----- 0.252
RESID 40 (K): -3.970 ----- 2.992 -0.040 ----- 0.570
RESID 41 (E): -4.941 ----- 1.443 -0.675 ----- -0.031
RESID 42 (L): -2.926 ----- 2.297 -0.640 ----- 0.033
RESID 43 (T): 3.775 ----- 4.871 1.331 ----- 1.294
RESID 44 (I): -3.944 ----- 0.051 1.259 0.287 0.394
RESID 45 (G): -1.351 ----- -0.057 0.146 ----- -0.927
RESID 46 (S): -0.390 ----- 0.884 0.154 ----- 0.052
RESID 47 (K): 0.117 ----- 1.861 0.169 -0.227 0.120
RESID 48 (L): -0.983 ----- 1.374 0.586 ----- -0.189
RESID 49 (Q): 0.949 ----- 2.293 0.438 ----- -0.320
RESID 50 (D): -5.259 ----- 0.603 1.328 ----- -1.379
RESID 51 (A): -5.231 ----- 1.621 2.556 ----- -0.865
RESID 52 (E): -0.289 ----- 1.430 0.095 ----- 1.010
RESID 53 (I): -0.061 ----- ----- -6.191 ----- -0.479
RESID 54 (A): ----- ----- 2.208 0.278 ----- -----
RESID 55 (R): -0.848 ----- 1.065 0.154 ----- -0.233
RESID 56 (L): -1.316 ----- 1.275 -0.005 ----- -0.676
RESID 57 (M): -0.197 ----- 0.588 ----- ----- -0.108
RESID 58 (E): -2.138 ----- 1.287 0.861 1.959 0.002
RESID 59 (D): -2.917 ----- ----- -0.089 ----- 0.505
RESID 60 (L): -0.313 ----- 2.567 -0.497 ----- 0.372
RESID 61 (D): -0.578 ----- 1.973 -2.119 -1.041 -0.348
RESID 62 (R): 0.001 ----- 0.666 2.274 -0.463 -0.823
RESID 63 (N): -5.628 ----- 0.377 -2.394 -2.540 -0.105
RESID 64 (K): -2.207 ----- 1.542 2.405 ----- -0.951
RESID 65 (D): 1.483 ----- 1.792 -0.870 ----- 0.025
RESID 66 (Q): -0.315 ----- 0.524 -0.038 -0.005 1.677
RESID 67 (E): -0.434 ----- 1.064 -0.892 2.195 -0.272
RESID 68 (V): -0.091 ----- 2.095 -2.229 1.393 1.726
RESID 69 (N): 1.395 ----- -0.580 -0.777 ----- 0.824
RESID 70 (F): -0.317 ----- 0.328 1.058 ----- 0.008
RESID 71 (Q): -0.020 ----- 2.119 0.712 -0.234 -0.067
RESID 72 (E): 0.283 ----- 0.154 -0.471 ----- 0.606
RESID 73 (Y): -0.505 ----- 2.823 ----- ----- -0.158
RESID 74 (V): 1.065 ----- 0.200 -6.163 2.788 0.180
RESID 75 (T): 7.479 ----- 3.618 -6.005 ----- 0.245
RESID 76 (F): -5.701 ----- 1.271 -0.633 ----- 0.543
RESID 77 (L): -1.341 ----- 1.936 0.590 ----- 0.498
RESID 78 (G): -2.077 ----- 0.703 0.607 ----- -0.323
RESID 79 (A): -0.828 ----- 2.690 0.311 ----- 0.146
RESID 80 (L): -0.840 ----- -0.628 -0.077 ----- 0.465
RESID 81 (A): -1.093 ----- 1.950 0.140 ----- 0.322
RESID 82 (L): -1.832 ----- 1.632 0.907 ----- -0.561
RESID 83 (I): 4.688 ----- -0.594 -5.109 ----- 1.069
RESID 84 (Y): 0.984 ----- -0.984 -5.361 ----- -0.305
RESID 85 (N): 0.659 ----- -2.297 0.761 ----- -0.542
RESID 86 (E): -0.257 ----- -0.688 ----- ----- 0.549
RESID 87 (A): -6.879 ----- ----- ----- ----- 0.382
RESID 88 (L): 1.675 ----- ----- 2.600 ----- 1.166
RESID 89 (K): -1.533 ----- -0.060 -0.469 ----- 0.191
DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 92 Average Difference: 0.539 +/- 2.996 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.879 ppm Count: 79 Average Difference: -1.176 +/- 1.475 ppm
DATA CS_STAT_INFO CA RMS: 1.851 ppm Count: 88 Average Difference: 0.217 +/- 1.848 ppm
DATA CS_STAT_INFO CB RMS: 2.662 ppm Count: 22 Average Difference: -0.743 +/- 2.616 ppm
DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 92 Average Difference: -0.099 +/- 0.649 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 117.039 1.588
RESID 3 (S): H 8.384 8.384 8.576 -0.192
RESID 4 (P): C 180.814 180.814 178.691 2.123
RESID 4 (P): CA 66.500 66.500 65.822 0.678
RESID 5 (L): N 119.501 119.501 119.081 0.420
RESID 5 (L): C 179.272 179.272 178.602 0.670
RESID 5 (L): CA 58.600 58.600 58.268 0.332
RESID 5 (L): H 9.386 9.386 8.157 1.229
RESID 6 (D): N 119.191 119.191 118.231 0.960
RESID 6 (D): C 182.313 182.313 179.200 3.113
RESID 6 (D): CA 58.000 58.000 57.698 0.302
RESID 6 (D): H 7.912 7.912 8.436 -0.524
RESID 7 (Q): N 117.979 117.979 118.827 -0.848
RESID 7 (Q): C 179.998 179.998 178.497 1.501
RESID 7 (Q): CA 58.900 58.900 58.449 0.451
RESID 7 (Q): H 8.065 8.065 8.281 -0.216
RESID 8 (A): N 124.008 124.008 123.472 0.536
RESID 8 (A): CA 55.500 55.500 55.254 0.246
RESID 8 (A): H 8.159 8.159 8.266 -0.107
RESID 9 (I): C 179.258 179.258 178.407 0.851
RESID 9 (I): CA 64.900 64.900 63.081 1.819
RESID 10 (G): N 105.447 105.447 108.012 -2.565
RESID 10 (G): C 177.984 177.984 176.392 1.592
RESID 10 (G): CA 47.300 47.300 47.176 0.124
RESID 10 (G): H 8.062 8.062 8.481 -0.419
RESID 11 (L): N 124.755 124.755 123.112 1.643
RESID 11 (L): C 178.346 178.346 178.374 -0.028
RESID 11 (L): CA 58.000 58.000 57.314 0.686
RESID 11 (L): H 8.067 8.067 7.803 0.264
RESID 12 (L): N 121.609 121.609 119.552 2.057
RESID 12 (L): C 182.560 182.560 179.523 3.037
RESID 12 (L): CA 59.000 59.000 58.502 0.498
RESID 12 (L): H 7.997 7.997 7.878 0.119
RESID 13 (V): N 119.951 119.951 118.736 1.215
RESID 13 (V): C 178.016 178.016 177.784 0.232
RESID 13 (V): CA 67.100 67.100 66.911 0.189
RESID 13 (V): H 8.087 8.087 8.065 0.022
RESID 14 (A): N 122.867 122.867 122.782 0.085
RESID 14 (A): C 175.380 175.380 179.808 -4.428
RESID 14 (A): CA 55.600 55.600 55.227 0.373
RESID 14 (A): H 8.363 8.363 7.659 0.704
RESID 15 (I): N 118.496 118.496 118.657 -0.161
RESID 15 (I): C 178.058 178.058 177.822 0.236
RESID 15 (I): CA 64.800 64.800 64.959 -0.159
RESID 15 (I): H 8.787 8.787 8.053 0.734
RESID 16 (F): N 119.259 119.259 120.800 -1.541
RESID 16 (F): H 7.171 7.171 8.090 -0.919
RESID 17 (H): C 178.660 178.660 177.177 1.483
RESID 17 (H): CA 54.800 54.800 56.316 -1.516
RESID 17 (H): CB 30.000 30.000 29.236 0.764
RESID 18 (K): N 122.924 122.924 120.523 2.401
RESID 18 (K): C 180.221 180.221 176.892 3.329
RESID 18 (K): CA 58.800 58.800 58.380 0.419
RESID 18 (K): CB 40.200 40.200 32.415 7.785
RESID 18 (K): H 8.880 8.880 7.515 1.365
RESID 19 (Y): N 120.227 120.227 115.587 4.640
RESID 19 (Y): C 178.435 178.435 175.160 3.275
RESID 19 (Y): CA 55.300 55.300 58.584 -3.284
RESID 19 (Y): H 8.879 8.879 7.525 1.354
RESID 20 (S): N 119.760 119.760 114.400 5.360
RESID 20 (S): C 178.376 178.376 175.490 2.886
RESID 20 (S): CA 56.900 56.900 59.040 -2.140
RESID 20 (S): CB 61.700 61.700 62.063 -0.363
RESID 20 (S): H 7.557 7.557 7.526 0.031
RESID 21 (G): N 111.202 111.202 114.555 -3.353
RESID 21 (G): C 174.862 174.862 174.224 0.638
RESID 21 (G): CA 45.600 45.600 44.987 0.613
RESID 21 (G): H 7.696 7.696 8.916 -1.220
RESID 22 (R): N 122.200 122.200 118.764 3.436
RESID 22 (R): C 178.336 178.336 176.177 2.159
RESID 22 (R): CA 59.500 59.500 57.227 2.273
RESID 22 (R): CB 30.500 30.500 31.452 -0.952
RESID 22 (R): H 7.311 7.311 9.007 -1.696
RESID 23 (E): N 115.984 115.984 118.509 -2.525
RESID 23 (E): C 177.129 177.129 176.606 0.523
RESID 23 (E): CA 54.300 54.300 55.164 -0.864
RESID 23 (E): CB 33.200 33.200 31.352 1.847
RESID 23 (E): H 9.488 9.488 8.274 1.214
RESID 24 (G): N 114.031 114.031 113.345 0.686
RESID 24 (G): C 174.499 174.499 174.419 0.080
RESID 24 (G): CA 45.900 45.900 46.485 -0.585
RESID 24 (G): H 9.048 9.048 8.676 0.372
RESID 25 (D): N 125.634 125.634 122.862 2.772
RESID 25 (D): C 177.998 177.998 175.853 2.145
RESID 25 (D): CA 55.000 55.000 52.719 2.281
RESID 25 (D): H 8.249 8.249 8.286 -0.037
RESID 26 (K): N 121.469 121.469 117.836 3.633
RESID 26 (K): CA 57.600 57.600 56.197 1.403
RESID 26 (K): CB 37.800 37.800 33.443 4.357
RESID 26 (K): H 9.043 9.043 8.586 0.457
RESID 27 (H): N 112.780 112.780 117.039 -4.259
RESID 27 (H): C 175.067 175.067 174.066 1.001
RESID 27 (H): CA 55.300 55.300 57.181 -1.881
RESID 27 (H): CB 30.300 30.300 31.148 -0.848
RESID 27 (H): H 8.241 8.241 8.635 -0.394
RESID 28 (T): N 106.447 106.447 109.916 -3.469
RESID 28 (T): C 174.469 174.469 172.708 1.761
RESID 28 (T): CA 60.000 60.000 60.313 -0.313
RESID 28 (T): H 7.248 7.248 7.546 -0.298
RESID 29 (L): N 125.037 125.037 122.157 2.880
RESID 29 (L): C 180.751 180.751 176.162 4.589
RESID 29 (L): CA 55.200 55.200 53.533 1.667
RESID 29 (L): CB 41.800 41.800 44.497 -2.697
RESID 29 (L): H 9.421 9.421 8.867 0.554
RESID 30 (S): N 131.373 131.373 119.992 11.381
RESID 30 (S): C 177.946 177.946 176.078 1.868
RESID 30 (S): CA 57.900 57.900 57.856 0.044
RESID 30 (S): H 9.312 9.312 9.680 -0.368
RESID 31 (K): N 117.689 117.689 119.118 -1.429
RESID 31 (K): CA 57.800 57.800 58.005 -0.205
RESID 31 (K): H 9.659 9.659 8.873 0.786
RESID 32 (K): C 180.677 180.677 178.032 2.645
RESID 32 (K): CA 59.800 59.800 58.630 1.170
RESID 33 (E): N 120.336 120.336 120.841 -0.505
RESID 33 (E): C 179.654 179.654 178.896 0.758
RESID 33 (E): CA 59.300 59.300 59.844 -0.544
RESID 33 (E): H 7.608 7.608 7.804 -0.196
RESID 34 (L): N 117.303 117.303 120.585 -3.282
RESID 34 (L): C 179.420 179.420 178.191 1.229
RESID 34 (L): CA 58.200 58.200 58.322 -0.122
RESID 34 (L): H 7.659 7.659 8.215 -0.556
RESID 35 (K): N 116.520 116.520 119.276 -2.756
RESID 35 (K): CA 60.700 60.700 60.026 0.674
RESID 35 (K): CB 32.000 32.000 31.695 0.305
RESID 35 (K): H 7.731 7.731 8.088 -0.357
RESID 36 (E): N 118.365 118.365 118.807 -0.442
RESID 36 (E): C 177.868 177.868 178.434 -0.566
RESID 36 (E): CA 59.700 59.700 58.994 0.706
RESID 36 (E): CB 29.300 29.300 29.778 -0.478
RESID 36 (E): H 7.871 7.871 7.642 0.229
RESID 37 (L): N 121.068 121.068 120.305 0.763
RESID 37 (L): C 176.731 176.731 178.252 -1.521
RESID 37 (L): CA 59.500 59.500 57.592 1.908
RESID 37 (L): CB 42.700 42.700 41.982 0.718
RESID 37 (L): H 7.513 7.513 7.537 -0.024
RESID 38 (I): N 117.867 117.867 118.303 -0.436
RESID 38 (I): C 178.658 178.658 178.508 0.150
RESID 38 (I): CA 65.300 65.300 65.247 0.053
RESID 38 (I): H 8.206 8.206 8.143 0.063
RESID 39 (Q): N 114.147 114.147 116.482 -2.335
RESID 39 (Q): C 180.003 180.003 176.941 3.062
RESID 39 (Q): CA 59.500 59.500 58.010 1.490
RESID 39 (Q): H 8.238 8.238 8.223 0.015
RESID 40 (K): N 115.051 115.051 119.150 -4.099
RESID 40 (K): C 180.483 180.483 177.549 2.934
RESID 40 (K): CA 57.500 57.500 57.679 -0.179
RESID 40 (K): H 8.298 8.298 7.628 0.670
RESID 41 (E): N 112.448 112.448 117.462 -5.014
RESID 41 (E): C 178.252 178.252 176.994 1.258
RESID 41 (E): CA 55.700 55.700 56.820 -1.120
RESID 41 (E): H 8.328 8.328 8.323 0.005
RESID 42 (L): N 118.693 118.693 121.789 -3.096
RESID 42 (L): C 179.377 179.377 176.866 2.511
RESID 42 (L): CA 53.300 53.300 53.983 -0.683
RESID 42 (L): H 7.361 7.361 7.354 0.007
RESID 43 (T): N 125.535 125.535 122.084 3.451
RESID 43 (T): C 180.403 180.403 176.233 4.170
RESID 43 (T): CA 67.300 67.300 66.440 0.860
RESID 43 (T): H 9.926 9.926 8.841 1.085
RESID 44 (I): N 116.467 116.467 119.954 -3.487
RESID 44 (I): C 178.107 178.107 177.252 0.855
RESID 44 (I): CA 62.400 62.400 60.173 2.227
RESID 44 (I): CB 38.300 38.300 37.760 0.540
RESID 44 (I): H 8.214 8.214 8.074 0.140
RESID 45 (G): N 108.241 108.241 109.576 -1.335
RESID 45 (G): C 176.355 176.355 176.135 0.220
RESID 45 (G): CA 47.400 47.400 47.363 0.037
RESID 45 (G): H 7.750 7.750 7.687 0.063
RESID 46 (S): N 113.635 113.635 113.979 -0.344
RESID 46 (S): C 176.007 176.007 175.144 0.863
RESID 46 (S): CA 60.100 60.100 59.879 0.221
RESID 46 (S): H 7.847 7.847 7.797 0.050
RESID 47 (K): N 119.437 119.437 119.732 -0.295
RESID 47 (K): C 178.100 178.100 176.294 1.806
RESID 47 (K): CA 56.000 56.000 55.853 0.147
RESID 47 (K): CB 33.400 33.400 33.071 0.329
RESID 47 (K): H 7.709 7.709 7.404 0.305
RESID 48 (L): N 120.169 120.169 120.766 -0.597
RESID 48 (L): C 178.009 178.009 176.529 1.480
RESID 48 (L): CA 55.000 55.000 53.999 1.001
RESID 48 (L): H 7.139 7.139 7.314 -0.175
RESID 49 (Q): N 121.739 121.739 119.810 1.929
RESID 49 (Q): C 179.051 179.051 176.258 2.793
RESID 49 (Q): CA 55.800 55.800 55.578 0.222
RESID 49 (Q): H 7.917 7.917 8.202 -0.285
RESID 50 (D): N 119.121 119.121 122.333 -3.212
RESID 50 (D): C 178.335 178.335 177.642 0.693
RESID 50 (D): CA 59.300 59.300 57.812 1.488
RESID 50 (D): H 7.597 7.597 8.868 -1.271
RESID 51 (A): N 116.624 116.624 121.470 -4.846
RESID 51 (A): C 181.587 181.587 179.754 1.833
RESID 51 (A): CA 57.700 57.700 55.208 2.492
RESID 51 (A): H 7.560 7.560 8.549 -0.989
RESID 52 (E): N 118.931 118.931 118.651 0.280
RESID 52 (E): C 180.495 180.495 179.153 1.342
RESID 52 (E): CA 58.900 58.900 59.108 -0.208
RESID 52 (E): H 8.511 8.511 8.424 0.087
RESID 53 (I): N 120.400 120.400 120.369 0.031
RESID 53 (I): CA 59.000 59.000 65.163 -6.163
RESID 53 (I): H 7.905 7.905 8.303 -0.398
RESID 54 (A): C 181.477 181.477 179.300 2.177
RESID 54 (A): CA 55.600 55.600 55.208 0.392
RESID 55 (R): N 118.315 118.315 119.084 -0.769
RESID 55 (R): C 179.468 179.468 178.501 0.967
RESID 55 (R): CA 59.100 59.100 58.943 0.157
RESID 55 (R): H 7.448 7.448 7.913 -0.465
RESID 56 (L): N 120.310 120.310 121.252 -0.942
RESID 56 (L): C 179.984 179.984 178.598 1.386
RESID 56 (L): CA 58.000 58.000 57.895 0.105
RESID 56 (L): H 7.672 7.672 8.239 -0.567
RESID 57 (M): N 115.780 115.780 115.525 0.255
RESID 57 (M): C 179.083 179.083 178.073 1.010
RESID 57 (M): H 8.354 8.354 8.432 -0.078
RESID 58 (E): N 117.826 117.826 119.787 -1.961
RESID 58 (E): C 179.161 179.161 177.994 1.167
RESID 58 (E): CA 59.300 59.300 58.449 0.851
RESID 58 (E): CB 31.100 31.100 29.275 1.825
RESID 58 (E): H 7.620 7.620 7.630 -0.010
RESID 59 (D): N 117.801 117.801 121.162 -3.361
RESID 59 (D): CA 57.200 57.200 56.920 0.280
RESID 59 (D): H 8.693 8.693 7.835 0.858
RESID 60 (L): N 117.370 117.370 117.467 -0.097
RESID 60 (L): C 179.216 179.216 176.543 2.673
RESID 60 (L): CA 56.200 56.200 56.617 -0.417
RESID 60 (L): H 8.159 8.159 7.696 0.463
RESID 61 (D): N 117.835 117.835 117.393 0.442
RESID 61 (D): C 178.473 178.473 176.641 1.832
RESID 61 (D): CA 52.800 52.800 55.364 -2.564
RESID 61 (D): CB 39.100 39.100 40.990 -1.890
RESID 61 (D): H 7.559 7.559 7.582 -0.023
RESID 62 (R): N 125.783 125.783 127.331 -1.548
RESID 62 (R): C 178.519 178.519 177.482 1.037
RESID 62 (R): CA 58.500 58.500 56.359 2.141
RESID 62 (R): CB 30.200 30.200 31.478 -1.278
RESID 62 (R): H 7.839 7.839 9.318 -1.479
RESID 63 (N): N 112.348 112.348 117.230 -4.882
RESID 63 (N): C 175.597 175.597 175.185 0.412
RESID 63 (N): CA 51.900 51.900 53.207 -1.307
RESID 63 (N): CB 36.700 36.700 39.293 -2.593
RESID 63 (N): H 7.899 7.899 7.935 -0.036
RESID 64 (K): N 114.407 114.407 118.915 -4.508
RESID 64 (K): C 176.731 176.731 175.085 1.646
RESID 64 (K): CA 59.500 59.500 57.401 2.099
RESID 64 (K): H 7.485 7.485 8.338 -0.853
RESID 65 (D): N 117.880 117.880 118.994 -1.114
RESID 65 (D): C 177.981 177.981 176.460 1.521
RESID 65 (D): CA 52.900 52.900 54.179 -1.279
RESID 65 (D): H 8.184 8.184 8.618 -0.434
RESID 66 (Q): N 114.037 114.037 114.161 -0.124
RESID 66 (Q): C 175.374 175.374 174.488 0.886
RESID 66 (Q): CA 57.900 57.900 57.917 -0.017
RESID 66 (Q): CB 26.200 26.200 26.415 -0.215
RESID 66 (Q): H 9.917 9.917 8.286 1.631
RESID 67 (E): N 117.611 117.611 118.993 -1.382
RESID 67 (E): C 176.826 176.826 175.987 0.839
RESID 67 (E): CA 54.000 54.000 54.541 -0.541
RESID 67 (E): CB 33.100 33.100 29.970 3.130
RESID 67 (E): H 7.800 7.800 8.711 -0.911
RESID 68 (V): N 126.064 126.064 125.757 0.307
RESID 68 (V): C 177.398 177.398 175.942 1.456
RESID 68 (V): CA 61.100 61.100 63.707 -2.607
RESID 68 (V): CB 33.300 33.300 30.864 2.436
RESID 68 (V): H 9.656 9.656 8.191 1.465
RESID 69 (N): N 127.002 127.002 126.583 0.419
RESID 69 (N): C 175.438 175.438 175.724 -0.286
RESID 69 (N): CA 51.200 51.200 51.953 -0.753
RESID 69 (N): H 9.036 9.036 9.310 -0.274
RESID 70 (F): N 119.437 119.437 119.477 -0.040
RESID 70 (F): C 177.652 177.652 177.302 0.350
RESID 70 (F): CA 63.300 63.300 62.380 0.920
RESID 70 (F): H 9.055 9.055 9.191 -0.136
RESID 71 (Q): N 117.576 117.576 116.941 0.635
RESID 71 (Q): C 180.488 180.488 178.527 1.961
RESID 71 (Q): CA 60.100 60.100 59.331 0.769
RESID 71 (Q): CB 27.900 27.900 28.456 -0.556
RESID 71 (Q): H 8.273 8.273 8.947 -0.674
RESID 72 (E): N 119.971 119.971 119.800 0.171
RESID 72 (E): C 179.001 179.001 178.754 0.247
RESID 72 (E): CA 58.700 58.700 58.827 -0.127
RESID 72 (E): H 8.631 8.631 7.591 1.040
RESID 73 (Y): N 120.475 120.475 121.572 -1.097
RESID 73 (Y): C 180.040 180.040 177.215 2.825
RESID 73 (Y): H 7.721 7.721 8.233 -0.512
RESID 74 (V): N 119.604 119.604 118.680 0.924
RESID 74 (V): C 177.821 177.821 177.596 0.225
RESID 74 (V): CA 60.200 60.200 67.024 -6.824
RESID 74 (V): CB 33.800 33.800 30.831 2.969
RESID 74 (V): H 8.147 8.147 8.108 0.039
RESID 75 (T): N 124.638 124.638 116.452 8.186
RESID 75 (T): C 179.971 179.971 176.317 3.654
RESID 75 (T): CA 60.600 60.600 67.154 -6.554
RESID 75 (T): H 7.714 7.714 7.418 0.296
RESID 76 (F): N 116.963 116.963 122.159 -5.196
RESID 76 (F): C 177.695 177.695 176.322 1.373
RESID 76 (F): CA 60.000 60.000 60.208 -0.208
RESID 76 (F): H 7.864 7.864 7.310 0.554
RESID 77 (L): N 117.568 117.568 118.966 -1.398
RESID 77 (L): C 180.668 180.668 178.783 1.885
RESID 77 (L): CA 57.800 57.800 57.297 0.503
RESID 77 (L): H 7.913 7.913 7.576 0.337
RESID 78 (G): N 104.257 104.257 106.473 -2.216
RESID 78 (G): C 176.062 176.062 175.392 0.670
RESID 78 (G): CA 47.600 47.600 47.011 0.589
RESID 78 (G): H 8.057 8.057 8.484 -0.427
RESID 79 (A): N 124.122 124.122 125.073 -0.951
RESID 79 (A): C 182.313 182.313 179.623 2.690
RESID 79 (A): CA 55.100 55.100 54.850 0.250
RESID 79 (A): H 7.804 7.804 7.840 -0.036
RESID 80 (L): N 117.976 117.976 118.792 -0.816
RESID 80 (L): C 178.389 178.389 179.156 -0.767
RESID 80 (L): CA 57.400 57.400 57.524 -0.124
RESID 80 (L): H 8.045 8.045 7.753 0.292
RESID 81 (A): N 121.199 121.199 122.138 -0.939
RESID 81 (A): C 181.617 181.617 179.699 1.918
RESID 81 (A): CA 55.300 55.300 55.110 0.190
RESID 81 (A): H 8.152 8.152 7.894 0.258
RESID 82 (L): N 117.392 117.392 119.257 -1.865
RESID 82 (L): C 180.828 180.828 179.258 1.570
RESID 82 (L): CA 58.800 58.800 58.113 0.687
RESID 82 (L): H 7.238 7.238 7.977 -0.739
RESID 83 (I): N 124.342 124.342 119.475 4.867
RESID 83 (I): C 177.495 177.495 178.206 -0.711
RESID 83 (I): CA 60.500 60.500 65.498 -4.998
RESID 83 (I): H 8.726 8.726 7.854 0.872
RESID 84 (Y): N 120.026 120.026 118.939 1.087
RESID 84 (Y): C 177.236 177.236 178.154 -0.918
RESID 84 (Y): CA 56.900 56.900 62.412 -5.512
RESID 84 (Y): H 8.241 8.241 8.068 0.173
RESID 85 (N): N 117.125 117.125 116.593 0.532
RESID 85 (N): C 175.508 175.508 177.450 -1.942
RESID 85 (N): CA 56.600 56.600 55.584 1.016
RESID 85 (N): H 7.681 7.681 7.960 -0.279
RESID 86 (E): N 119.756 119.756 118.906 0.850
RESID 86 (E): C 177.821 177.821 178.530 -0.709
RESID 86 (E): H 8.790 8.790 8.356 0.434
RESID 87 (A): N 112.780 112.780 120.319 -7.539
RESID 87 (A): H 8.241 8.241 7.576 0.665
RESID 88 (L): N 118.627 118.627 116.427 2.200
RESID 88 (L): CA 57.900 57.900 55.210 2.690
RESID 88 (L): H 8.384 8.384 7.195 1.189
RESID 89 (K): N 118.552 118.552 120.056 -1.504
RESID 89 (K): C 177.332 177.332 176.988 0.344
RESID 89 (K): CA 56.900 56.900 56.697 0.203
RESID 89 (K): H 7.854 7.854 7.412 0.442
N HA C CA CB H
RESID 4 (P): ----- ----- 2.123 0.678 ----- -----
RESID 5 (L): 0.420 ----- 0.670 0.332 ----- 1.229
RESID 6 (D): 0.960 ----- 3.113 0.302 ----- -0.524
RESID 7 (Q): -0.848 ----- 1.501 0.451 ----- -0.216
RESID 8 (A): 0.536 ----- ----- 0.246 ----- -0.107
RESID 9 (I): ----- ----- 0.851 1.819 ----- -----
RESID 10 (G): -2.565 ----- 1.592 0.124 ----- -0.419
RESID 11 (L): 1.643 ----- -0.028 0.686 ----- 0.264
RESID 12 (L): 2.057 ----- 3.037 0.498 ----- 0.119
RESID 13 (V): 1.215 ----- 0.232 0.189 ----- 0.022
RESID 14 (A): 0.085 ----- -4.428 0.373 ----- 0.704
RESID 15 (I): -0.161 ----- 0.236 -0.159 ----- 0.734
RESID 16 (F): -1.541 ----- ----- ----- ----- -0.919
RESID 17 (H): ----- ----- 1.483 -1.516 0.764 -----
RESID 18 (K): 2.401 ----- 3.329 0.419 7.785 1.365
RESID 19 (Y): 4.640 ----- 3.275 -3.284 ----- 1.354
RESID 20 (S): 5.360 ----- 2.886 -2.140 -0.363 0.031
RESID 21 (G): -3.353 ----- 0.638 0.613 ----- -1.220
RESID 22 (R): 3.436 ----- 2.159 2.273 -0.952 -1.696
RESID 23 (E): -2.525 ----- 0.523 -0.864 1.847 1.214
RESID 24 (G): 0.686 ----- 0.080 -0.585 ----- 0.372
RESID 25 (D): 2.772 ----- 2.145 2.281 ----- -0.037
RESID 26 (K): 3.633 ----- ----- 1.403 4.357 0.457
RESID 27 (H): -4.259 ----- 1.001 -1.881 -0.848 -0.394
RESID 28 (T): -3.469 ----- 1.761 -0.313 ----- -0.298
RESID 29 (L): 2.880 ----- 4.589 1.667 -2.697 0.554
RESID 30 (S): 11.381 ----- 1.868 0.044 ----- -0.368
RESID 31 (K): -1.429 ----- ----- -0.205 ----- 0.786
RESID 32 (K): ----- ----- 2.645 1.170 ----- -----
RESID 33 (E): -0.505 ----- 0.758 -0.544 ----- -0.196
RESID 34 (L): -3.282 ----- 1.229 -0.122 ----- -0.556
RESID 35 (K): -2.756 ----- ----- 0.674 0.305 -0.357
RESID 36 (E): -0.442 ----- -0.566 0.706 -0.478 0.229
RESID 37 (L): 0.763 ----- -1.521 1.908 0.718 -0.024
RESID 38 (I): -0.436 ----- 0.150 0.053 ----- 0.063
RESID 39 (Q): -2.335 ----- 3.062 1.490 ----- 0.015
RESID 40 (K): -4.099 ----- 2.934 -0.179 ----- 0.670
RESID 41 (E): -5.014 ----- 1.258 -1.120 ----- 0.005
RESID 42 (L): -3.096 ----- 2.511 -0.683 ----- 0.007
RESID 43 (T): 3.451 ----- 4.170 0.860 ----- 1.085
RESID 44 (I): -3.487 ----- 0.855 2.227 0.540 0.140
RESID 45 (G): -1.335 ----- 0.220 0.037 ----- 0.063
RESID 46 (S): -0.344 ----- 0.863 0.221 ----- 0.050
RESID 47 (K): -0.295 ----- 1.806 0.147 0.329 0.305
RESID 48 (L): -0.597 ----- 1.480 1.001 ----- -0.175
RESID 49 (Q): 1.929 ----- 2.793 0.222 ----- -0.285
RESID 50 (D): -3.212 ----- 0.693 1.488 ----- -1.271
RESID 51 (A): -4.846 ----- 1.833 2.492 ----- -0.989
RESID 52 (E): 0.280 ----- 1.342 -0.208 ----- 0.087
RESID 53 (I): 0.031 ----- ----- -6.163 ----- -0.398
RESID 54 (A): ----- ----- 2.177 0.392 ----- -----
RESID 55 (R): -0.769 ----- 0.967 0.157 ----- -0.465
RESID 56 (L): -0.942 ----- 1.386 0.105 ----- -0.567
RESID 57 (M): 0.255 ----- 1.010 ----- ----- -0.078
RESID 58 (E): -1.961 ----- 1.167 0.851 1.825 -0.010
RESID 59 (D): -3.361 ----- ----- 0.280 ----- 0.858
RESID 60 (L): -0.097 ----- 2.673 -0.417 ----- 0.463
RESID 61 (D): 0.442 ----- 1.832 -2.564 -1.890 -0.023
RESID 62 (R): -1.548 ----- 1.037 2.141 -1.278 -1.479
RESID 63 (N): -4.882 ----- 0.412 -1.307 -2.593 -0.036
RESID 64 (K): -4.508 ----- 1.646 2.099 ----- -0.853
RESID 65 (D): -1.114 ----- 1.521 -1.279 ----- -0.434
RESID 66 (Q): -0.124 ----- 0.886 -0.017 -0.215 1.631
RESID 67 (E): -1.382 ----- 0.839 -0.541 3.130 -0.911
RESID 68 (V): 0.307 ----- 1.456 -2.607 2.436 1.465
RESID 69 (N): 0.419 ----- -0.286 -0.753 ----- -0.274
RESID 70 (F): -0.040 ----- 0.350 0.920 ----- -0.136
RESID 71 (Q): 0.635 ----- 1.961 0.769 -0.556 -0.674
RESID 72 (E): 0.171 ----- 0.247 -0.127 ----- 1.040
RESID 73 (Y): -1.097 ----- 2.825 ----- ----- -0.512
RESID 74 (V): 0.924 ----- 0.225 -6.824 2.969 0.039
RESID 75 (T): 8.186 ----- 3.654 -6.554 ----- 0.296
RESID 76 (F): -5.196 ----- 1.373 -0.208 ----- 0.554
RESID 77 (L): -1.398 ----- 1.885 0.503 ----- 0.337
RESID 78 (G): -2.216 ----- 0.670 0.589 ----- -0.427
RESID 79 (A): -0.951 ----- 2.690 0.250 ----- -0.036
RESID 80 (L): -0.816 ----- -0.767 -0.124 ----- 0.292
RESID 81 (A): -0.939 ----- 1.918 0.190 ----- 0.258
RESID 82 (L): -1.865 ----- 1.570 0.687 ----- -0.739
RESID 83 (I): 4.867 ----- -0.711 -4.998 ----- 0.872
RESID 84 (Y): 1.087 ----- -0.918 -5.512 ----- 0.173
RESID 85 (N): 0.532 ----- -1.942 1.016 ----- -0.279
RESID 86 (E): 0.850 ----- -0.709 ----- ----- 0.434
RESID 87 (A): -7.539 ----- ----- ----- ----- 0.665
RESID 88 (L): 2.200 ----- ----- 2.690 ----- 1.189
RESID 89 (K): -1.504 ----- 0.344 0.203 ----- 0.442
DATA CS_STAT_INFO N RMS: 2.990 ppm Count: 92 Average Difference: 0.339 +/- 2.987 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.875 ppm Count: 79 Average Difference: -1.228 +/- 1.427 ppm
DATA CS_STAT_INFO CA RMS: 1.903 ppm Count: 88 Average Difference: 0.147 +/- 1.909 ppm
DATA CS_STAT_INFO CB RMS: 2.468 ppm Count: 22 Average Difference: -0.688 +/- 2.426 ppm
DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 92 Average Difference: -0.092 +/- 0.672 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 117.489 1.138
RESID 3 (S): H 8.384 8.384 8.661 -0.277
RESID 4 (P): C 180.814 180.814 178.749 2.065
RESID 4 (P): CA 66.500 66.500 65.980 0.520
RESID 5 (L): N 119.501 119.501 118.094 1.407
RESID 5 (L): C 179.272 179.272 178.445 0.827
RESID 5 (L): CA 58.600 58.600 58.205 0.395
RESID 5 (L): H 9.386 9.386 8.088 1.298
RESID 6 (D): N 119.191 119.191 118.669 0.522
RESID 6 (D): C 182.313 182.313 178.993 3.320
RESID 6 (D): CA 58.000 58.000 57.777 0.223
RESID 6 (D): H 7.912 7.912 7.883 0.029
RESID 7 (Q): N 117.979 117.979 118.575 -0.596
RESID 7 (Q): C 179.998 179.998 178.455 1.543
RESID 7 (Q): CA 58.900 58.900 58.574 0.326
RESID 7 (Q): H 8.065 8.065 8.234 -0.169
RESID 8 (A): N 124.008 124.008 123.414 0.594
RESID 8 (A): CA 55.500 55.500 55.216 0.284
RESID 8 (A): H 8.159 8.159 7.990 0.169
RESID 9 (I): C 179.258 179.258 178.436 0.822
RESID 9 (I): CA 64.900 64.900 63.066 1.834
RESID 10 (G): N 105.447 105.447 108.268 -2.821
RESID 10 (G): C 177.984 177.984 176.287 1.697
RESID 10 (G): CA 47.300 47.300 47.232 0.068
RESID 10 (G): H 8.062 8.062 8.604 -0.542
RESID 11 (L): N 124.755 124.755 123.243 1.512
RESID 11 (L): C 178.346 178.346 178.503 -0.157
RESID 11 (L): CA 58.000 58.000 57.646 0.354
RESID 11 (L): H 8.067 8.067 7.942 0.125
RESID 12 (L): N 121.609 121.609 118.966 2.643
RESID 12 (L): C 182.560 182.560 179.760 2.800
RESID 12 (L): CA 59.000 59.000 58.279 0.721
RESID 12 (L): H 7.997 7.997 7.948 0.049
RESID 13 (V): N 119.951 119.951 118.953 0.998
RESID 13 (V): C 178.016 178.016 177.778 0.238
RESID 13 (V): CA 67.100 67.100 66.555 0.545
RESID 13 (V): H 8.087 8.087 8.084 0.003
RESID 14 (A): N 122.867 122.867 123.235 -0.368
RESID 14 (A): C 175.380 175.380 180.021 -4.641
RESID 14 (A): CA 55.600 55.600 55.344 0.256
RESID 14 (A): H 8.363 8.363 8.046 0.317
RESID 15 (I): N 118.496 118.496 118.815 -0.319
RESID 15 (I): C 178.058 178.058 177.909 0.149
RESID 15 (I): CA 64.800 64.800 65.224 -0.424
RESID 15 (I): H 8.787 8.787 8.268 0.519
RESID 16 (F): N 119.259 119.259 120.850 -1.591
RESID 16 (F): H 7.171 7.171 7.622 -0.451
RESID 17 (H): C 178.660 178.660 178.023 0.637
RESID 17 (H): CA 54.800 54.800 56.787 -1.987
RESID 17 (H): CB 30.000 30.000 29.605 0.395
RESID 18 (K): N 122.924 122.924 119.905 3.019
RESID 18 (K): C 180.221 180.221 176.771 3.450
RESID 18 (K): CA 58.800 58.800 58.452 0.348
RESID 18 (K): CB 40.200 40.200 32.195 8.005
RESID 18 (K): H 8.880 8.880 7.968 0.912
RESID 19 (Y): N 120.227 120.227 114.909 5.318
RESID 19 (Y): C 178.435 178.435 175.261 3.174
RESID 19 (Y): CA 55.300 55.300 58.891 -3.591
RESID 19 (Y): H 8.879 8.879 7.463 1.416
RESID 20 (S): N 119.760 119.760 115.662 4.098
RESID 20 (S): C 178.376 178.376 175.461 2.915
RESID 20 (S): CA 56.900 56.900 59.425 -2.525
RESID 20 (S): CB 61.700 61.700 61.968 -0.268
RESID 20 (S): H 7.557 7.557 7.808 -0.251
RESID 21 (G): N 111.202 111.202 114.935 -3.733
RESID 21 (G): C 174.862 174.862 174.329 0.533
RESID 21 (G): CA 45.600 45.600 44.905 0.695
RESID 21 (G): H 7.696 7.696 8.714 -1.018
RESID 22 (R): N 122.200 122.200 120.138 2.062
RESID 22 (R): C 178.336 178.336 176.344 1.992
RESID 22 (R): CA 59.500 59.500 58.008 1.492
RESID 22 (R): CB 30.500 30.500 30.907 -0.407
RESID 22 (R): H 7.311 7.311 8.436 -1.125
RESID 23 (E): N 115.984 115.984 116.121 -0.137
RESID 23 (E): C 177.129 177.129 176.420 0.709
RESID 23 (E): CA 54.300 54.300 55.284 -0.984
RESID 23 (E): CB 33.200 33.200 32.555 0.645
RESID 23 (E): H 9.488 9.488 8.489 0.999
RESID 24 (G): N 114.031 114.031 112.901 1.130
RESID 24 (G): C 174.499 174.499 173.873 0.626
RESID 24 (G): CA 45.900 45.900 46.414 -0.514
RESID 24 (G): H 9.048 9.048 8.552 0.496
RESID 25 (D): N 125.634 125.634 120.498 5.136
RESID 25 (D): C 177.998 177.998 175.326 2.672
RESID 25 (D): CA 55.000 55.000 52.929 2.071
RESID 25 (D): H 8.249 8.249 7.916 0.333
RESID 26 (K): N 121.469 121.469 117.153 4.316
RESID 26 (K): CA 57.600 57.600 55.866 1.734
RESID 26 (K): CB 37.800 37.800 32.943 4.857
RESID 26 (K): H 9.043 9.043 8.538 0.505
RESID 27 (H): N 112.780 112.780 114.718 -1.938
RESID 27 (H): C 175.067 175.067 173.902 1.165
RESID 27 (H): CA 55.300 55.300 56.618 -1.318
RESID 27 (H): CB 30.300 30.300 31.559 -1.259
RESID 27 (H): H 8.241 8.241 7.686 0.555
RESID 28 (T): N 106.447 106.447 110.574 -4.127
RESID 28 (T): C 174.469 174.469 172.733 1.736
RESID 28 (T): CA 60.000 60.000 60.602 -0.602
RESID 28 (T): H 7.248 7.248 7.554 -0.306
RESID 29 (L): N 125.037 125.037 122.580 2.457
RESID 29 (L): C 180.751 180.751 175.946 4.805
RESID 29 (L): CA 55.200 55.200 53.719 1.481
RESID 29 (L): CB 41.800 41.800 43.970 -2.170
RESID 29 (L): H 9.421 9.421 8.798 0.623
RESID 30 (S): N 131.373 131.373 119.462 11.911
RESID 30 (S): C 177.946 177.946 176.144 1.802
RESID 30 (S): CA 57.900 57.900 57.731 0.169
RESID 30 (S): H 9.312 9.312 9.629 -0.317
RESID 31 (K): N 117.689 117.689 121.759 -4.070
RESID 31 (K): CA 57.800 57.800 59.565 -1.765
RESID 31 (K): H 9.659 9.659 8.887 0.772
RESID 32 (K): C 180.677 180.677 178.529 2.148
RESID 32 (K): CA 59.800 59.800 60.035 -0.235
RESID 33 (E): N 120.336 120.336 120.076 0.260
RESID 33 (E): C 179.654 179.654 179.081 0.573
RESID 33 (E): CA 59.300 59.300 59.412 -0.112
RESID 33 (E): H 7.608 7.608 7.584 0.024
RESID 34 (L): N 117.303 117.303 120.583 -3.280
RESID 34 (L): C 179.420 179.420 177.901 1.519
RESID 34 (L): CA 58.200 58.200 57.951 0.249
RESID 34 (L): H 7.659 7.659 8.673 -1.014
RESID 35 (K): N 116.520 116.520 119.103 -2.583
RESID 35 (K): CA 60.700 60.700 59.944 0.756
RESID 35 (K): CB 32.000 32.000 32.130 -0.130
RESID 35 (K): H 7.731 7.731 7.734 -0.003
RESID 36 (E): N 118.365 118.365 119.149 -0.784
RESID 36 (E): C 177.868 177.868 178.596 -0.728
RESID 36 (E): CA 59.700 59.700 59.101 0.599
RESID 36 (E): CB 29.300 29.300 29.756 -0.456
RESID 36 (E): H 7.871 7.871 7.583 0.288
RESID 37 (L): N 121.068 121.068 120.416 0.652
RESID 37 (L): C 176.731 176.731 178.632 -1.901
RESID 37 (L): CA 59.500 59.500 57.738 1.762
RESID 37 (L): CB 42.700 42.700 41.734 0.966
RESID 37 (L): H 7.513 7.513 7.611 -0.098
RESID 38 (I): N 117.867 117.867 118.294 -0.427
RESID 38 (I): C 178.658 178.658 178.477 0.181
RESID 38 (I): CA 65.300 65.300 65.298 0.002
RESID 38 (I): H 8.206 8.206 7.915 0.291
RESID 39 (Q): N 114.147 114.147 116.234 -2.087
RESID 39 (Q): C 180.003 180.003 176.885 3.118
RESID 39 (Q): CA 59.500 59.500 58.081 1.419
RESID 39 (Q): H 8.238 8.238 8.214 0.024
RESID 40 (K): N 115.051 115.051 118.962 -3.911
RESID 40 (K): C 180.483 180.483 177.645 2.838
RESID 40 (K): CA 57.500 57.500 57.679 -0.179
RESID 40 (K): H 8.298 8.298 7.554 0.744
RESID 41 (E): N 112.448 112.448 117.678 -5.230
RESID 41 (E): C 178.252 178.252 177.198 1.054
RESID 41 (E): CA 55.700 55.700 57.204 -1.504
RESID 41 (E): H 8.328 8.328 8.225 0.103
RESID 42 (L): N 118.693 118.693 121.554 -2.861
RESID 42 (L): C 179.377 179.377 177.158 2.219
RESID 42 (L): CA 53.300 53.300 54.212 -0.912
RESID 42 (L): H 7.361 7.361 7.377 -0.016
RESID 43 (T): N 125.535 125.535 121.571 3.964
RESID 43 (T): C 180.403 180.403 176.356 4.047
RESID 43 (T): CA 67.300 67.300 66.349 0.952
RESID 43 (T): H 9.926 9.926 8.693 1.233
RESID 44 (I): N 116.467 116.467 121.352 -4.885
RESID 44 (I): C 178.107 178.107 177.774 0.333
RESID 44 (I): CA 62.400 62.400 61.671 0.729
RESID 44 (I): CB 38.300 38.300 37.746 0.554
RESID 44 (I): H 8.214 8.214 7.958 0.256
RESID 45 (G): N 108.241 108.241 109.651 -1.410
RESID 45 (G): C 176.355 176.355 176.322 0.033
RESID 45 (G): CA 47.400 47.400 47.306 0.094
RESID 45 (G): H 7.750 7.750 8.676 -0.926
RESID 46 (S): N 113.635 113.635 115.154 -1.519
RESID 46 (S): C 176.007 176.007 174.831 1.176
RESID 46 (S): CA 60.100 60.100 60.059 0.041
RESID 46 (S): H 7.847 7.847 8.102 -0.255
RESID 47 (K): N 119.437 119.437 119.520 -0.083
RESID 47 (K): C 178.100 178.100 175.943 2.157
RESID 47 (K): CA 56.000 56.000 56.084 -0.084
RESID 47 (K): CB 33.400 33.400 33.495 -0.095
RESID 47 (K): H 7.709 7.709 7.697 0.012
RESID 48 (L): N 120.169 120.169 121.169 -1.000
RESID 48 (L): C 178.009 178.009 176.621 1.388
RESID 48 (L): CA 55.000 55.000 54.171 0.829
RESID 48 (L): H 7.139 7.139 7.286 -0.147
RESID 49 (Q): N 121.739 121.739 118.952 2.787
RESID 49 (Q): C 179.051 179.051 176.611 2.440
RESID 49 (Q): CA 55.800 55.800 55.657 0.143
RESID 49 (Q): H 7.917 7.917 8.245 -0.328
RESID 50 (D): N 119.121 119.121 122.875 -3.754
RESID 50 (D): C 178.335 178.335 177.683 0.652
RESID 50 (D): CA 59.300 59.300 57.933 1.367
RESID 50 (D): H 7.597 7.597 8.977 -1.380
RESID 51 (A): N 116.624 116.624 121.334 -4.710
RESID 51 (A): C 181.587 181.587 179.679 1.908
RESID 51 (A): CA 57.700 57.700 55.070 2.630
RESID 51 (A): H 7.560 7.560 8.504 -0.944
RESID 52 (E): N 118.931 118.931 118.871 0.060
RESID 52 (E): C 180.495 180.495 179.160 1.335
RESID 52 (E): CA 58.900 58.900 59.190 -0.290
RESID 52 (E): H 8.511 8.511 8.401 0.110
RESID 53 (I): N 120.400 120.400 120.105 0.295
RESID 53 (I): CA 59.000 59.000 65.093 -6.093
RESID 53 (I): H 7.905 7.905 8.270 -0.365
RESID 54 (A): C 181.477 181.477 179.116 2.361
RESID 54 (A): CA 55.600 55.600 55.511 0.089
RESID 55 (R): N 118.315 118.315 119.239 -0.924
RESID 55 (R): C 179.468 179.468 178.538 0.930
RESID 55 (R): CA 59.100 59.100 59.108 -0.008
RESID 55 (R): H 7.448 7.448 8.013 -0.565
RESID 56 (L): N 120.310 120.310 121.067 -0.757
RESID 56 (L): C 179.984 179.984 178.648 1.336
RESID 56 (L): CA 58.000 58.000 57.824 0.176
RESID 56 (L): H 7.672 7.672 8.077 -0.405
RESID 57 (M): N 115.780 115.780 117.080 -1.300
RESID 57 (M): C 179.083 179.083 178.851 0.232
RESID 57 (M): H 8.354 8.354 8.313 0.041
RESID 58 (E): N 117.826 117.826 119.503 -1.677
RESID 58 (E): C 179.161 179.161 177.758 1.403
RESID 58 (E): CA 59.300 59.300 58.421 0.879
RESID 58 (E): CB 31.100 31.100 29.189 1.911
RESID 58 (E): H 7.620 7.620 7.876 -0.256
RESID 59 (D): N 117.801 117.801 120.294 -2.493
RESID 59 (D): CA 57.200 57.200 57.056 0.144
RESID 59 (D): H 8.693 8.693 7.820 0.873
RESID 60 (L): N 117.370 117.370 117.862 -0.492
RESID 60 (L): C 179.216 179.216 177.132 2.084
RESID 60 (L): CA 56.200 56.200 56.698 -0.498
RESID 60 (L): H 8.159 8.159 8.031 0.128
RESID 61 (D): N 117.835 117.835 117.173 0.662
RESID 61 (D): C 178.473 178.473 176.400 2.073
RESID 61 (D): CA 52.800 52.800 54.454 -1.654
RESID 61 (D): CB 39.100 39.100 40.374 -1.274
RESID 61 (D): H 7.559 7.559 7.686 -0.127
RESID 62 (R): N 125.783 125.783 126.639 -0.856
RESID 62 (R): C 178.519 178.519 177.785 0.734
RESID 62 (R): CA 58.500 58.500 56.923 1.577
RESID 62 (R): CB 30.200 30.200 30.450 -0.250
RESID 62 (R): H 7.839 7.839 8.570 -0.731
RESID 63 (N): N 112.348 112.348 117.480 -5.132
RESID 63 (N): C 175.597 175.597 175.109 0.488
RESID 63 (N): CA 51.900 51.900 53.801 -1.901
RESID 63 (N): CB 36.700 36.700 39.393 -2.693
RESID 63 (N): H 7.899 7.899 8.530 -0.631
RESID 64 (K): N 114.407 114.407 118.308 -3.901
RESID 64 (K): C 176.731 176.731 175.100 1.631
RESID 64 (K): CA 59.500 59.500 57.245 2.255
RESID 64 (K): H 7.485 7.485 8.398 -0.913
RESID 65 (D): N 117.880 117.880 119.280 -1.400
RESID 65 (D): C 177.981 177.981 176.375 1.606
RESID 65 (D): CA 52.900 52.900 54.163 -1.263
RESID 65 (D): H 8.184 8.184 8.866 -0.682
RESID 66 (Q): N 114.037 114.037 114.566 -0.529
RESID 66 (Q): C 175.374 175.374 174.764 0.610
RESID 66 (Q): CA 57.900 57.900 58.108 -0.208
RESID 66 (Q): CB 26.200 26.200 26.546 -0.345
RESID 66 (Q): H 9.917 9.917 9.019 0.898
RESID 67 (E): N 117.611 117.611 119.155 -1.544
RESID 67 (E): C 176.826 176.826 175.961 0.865
RESID 67 (E): CA 54.000 54.000 55.037 -1.037
RESID 67 (E): CB 33.100 33.100 30.405 2.695
RESID 67 (E): H 7.800 7.800 8.691 -0.891
RESID 68 (V): N 126.064 126.064 124.861 1.203
RESID 68 (V): C 177.398 177.398 175.894 1.504
RESID 68 (V): CA 61.100 61.100 63.362 -2.262
RESID 68 (V): CB 33.300 33.300 31.137 2.163
RESID 68 (V): H 9.656 9.656 7.914 1.742
RESID 69 (N): N 127.002 127.002 125.879 1.123
RESID 69 (N): C 175.438 175.438 175.790 -0.352
RESID 69 (N): CA 51.200 51.200 51.745 -0.545
RESID 69 (N): H 9.036 9.036 9.356 -0.320
RESID 70 (F): N 119.437 119.437 119.637 -0.200
RESID 70 (F): C 177.652 177.652 177.270 0.382
RESID 70 (F): CA 63.300 63.300 62.130 1.170
RESID 70 (F): H 9.055 9.055 9.274 -0.219
RESID 71 (Q): N 117.576 117.576 118.087 -0.511
RESID 71 (Q): C 180.488 180.488 178.247 2.241
RESID 71 (Q): CA 60.100 60.100 59.782 0.318
RESID 71 (Q): CB 27.900 27.900 28.497 -0.597
RESID 71 (Q): H 8.273 8.273 8.909 -0.636
RESID 72 (E): N 119.971 119.971 119.422 0.549
RESID 72 (E): C 179.001 179.001 178.932 0.069
RESID 72 (E): CA 58.700 58.700 59.138 -0.438
RESID 72 (E): H 8.631 8.631 7.723 0.908
RESID 73 (Y): N 120.475 120.475 121.331 -0.856
RESID 73 (Y): C 180.040 180.040 177.113 2.927
RESID 73 (Y): H 7.721 7.721 8.205 -0.484
RESID 74 (V): N 119.604 119.604 118.353 1.251
RESID 74 (V): C 177.821 177.821 177.751 0.070
RESID 74 (V): CA 60.200 60.200 66.411 -6.211
RESID 74 (V): CB 33.800 33.800 31.186 2.614
RESID 74 (V): H 8.147 8.147 8.159 -0.012
RESID 75 (T): N 124.638 124.638 116.258 8.380
RESID 75 (T): C 179.971 179.971 176.351 3.620
RESID 75 (T): CA 60.600 60.600 66.565 -5.965
RESID 75 (T): H 7.714 7.714 7.514 0.200
RESID 76 (F): N 116.963 116.963 122.892 -5.929
RESID 76 (F): C 177.695 177.695 176.374 1.321
RESID 76 (F): CA 60.000 60.000 60.378 -0.378
RESID 76 (F): H 7.864 7.864 7.234 0.630
RESID 77 (L): N 117.568 117.568 118.559 -0.991
RESID 77 (L): C 180.668 180.668 178.922 1.746
RESID 77 (L): CA 57.800 57.800 57.330 0.471
RESID 77 (L): H 7.913 7.913 7.562 0.351
RESID 78 (G): N 104.257 104.257 106.628 -2.371
RESID 78 (G): C 176.062 176.062 175.338 0.724
RESID 78 (G): CA 47.600 47.600 47.075 0.525
RESID 78 (G): H 8.057 8.057 8.330 -0.273
RESID 79 (A): N 124.122 124.122 124.890 -0.768
RESID 79 (A): C 182.313 182.313 179.594 2.719
RESID 79 (A): CA 55.100 55.100 54.778 0.322
RESID 79 (A): H 7.804 7.804 7.609 0.195
RESID 80 (L): N 117.976 117.976 119.081 -1.105
RESID 80 (L): C 178.389 178.389 179.087 -0.698
RESID 80 (L): CA 57.400 57.400 57.614 -0.214
RESID 80 (L): H 8.045 8.045 7.551 0.494
RESID 81 (A): N 121.199 121.199 122.007 -0.808
RESID 81 (A): C 181.617 181.617 179.721 1.896
RESID 81 (A): CA 55.300 55.300 55.108 0.192
RESID 81 (A): H 8.152 8.152 7.975 0.177
RESID 82 (L): N 117.392 117.392 119.153 -1.761
RESID 82 (L): C 180.828 180.828 179.289 1.539
RESID 82 (L): CA 58.800 58.800 58.040 0.760
RESID 82 (L): H 7.238 7.238 7.859 -0.621
RESID 83 (I): N 124.342 124.342 119.537 4.805
RESID 83 (I): C 177.495 177.495 178.158 -0.663
RESID 83 (I): CA 60.500 60.500 65.545 -5.045
RESID 83 (I): H 8.726 8.726 7.967 0.759
RESID 84 (Y): N 120.026 120.026 118.571 1.455
RESID 84 (Y): C 177.236 177.236 178.246 -1.010
RESID 84 (Y): CA 56.900 56.900 62.067 -5.167
RESID 84 (Y): H 8.241 8.241 8.350 -0.109
RESID 85 (N): N 117.125 117.125 116.471 0.654
RESID 85 (N): C 175.508 175.508 177.920 -2.412
RESID 85 (N): CA 56.600 56.600 55.373 1.227
RESID 85 (N): H 7.681 7.681 7.933 -0.252
RESID 86 (E): N 119.756 119.756 119.911 -0.155
RESID 86 (E): C 177.821 177.821 178.497 -0.676
RESID 86 (E): H 8.790 8.790 8.263 0.527
RESID 87 (A): N 112.780 112.780 121.256 -8.476
RESID 87 (A): H 8.241 8.241 7.549 0.692
RESID 88 (L): N 118.627 118.627 116.313 2.314
RESID 88 (L): CA 57.900 57.900 55.652 2.248
RESID 88 (L): H 8.384 8.384 7.225 1.159
RESID 89 (K): N 118.552 118.552 118.897 -0.345
RESID 89 (K): C 177.332 177.332 177.037 0.295
RESID 89 (K): CA 56.900 56.900 56.357 0.543
RESID 89 (K): H 7.854 7.854 7.529 0.325
N HA C CA CB H
RESID 4 (P): ----- ----- 2.065 0.520 ----- -----
RESID 5 (L): 1.407 ----- 0.827 0.395 ----- 1.298
RESID 6 (D): 0.522 ----- 3.320 0.223 ----- 0.029
RESID 7 (Q): -0.596 ----- 1.543 0.326 ----- -0.169
RESID 8 (A): 0.594 ----- ----- 0.284 ----- 0.169
RESID 9 (I): ----- ----- 0.822 1.834 ----- -----
RESID 10 (G): -2.821 ----- 1.697 0.068 ----- -0.542
RESID 11 (L): 1.512 ----- -0.157 0.354 ----- 0.125
RESID 12 (L): 2.643 ----- 2.800 0.721 ----- 0.049
RESID 13 (V): 0.998 ----- 0.238 0.545 ----- 0.003
RESID 14 (A): -0.368 ----- -4.641 0.256 ----- 0.317
RESID 15 (I): -0.319 ----- 0.149 -0.424 ----- 0.519
RESID 16 (F): -1.591 ----- ----- ----- ----- -0.451
RESID 17 (H): ----- ----- 0.637 -1.987 0.395 -----
RESID 18 (K): 3.019 ----- 3.450 0.348 8.005 0.912
RESID 19 (Y): 5.318 ----- 3.174 -3.591 ----- 1.416
RESID 20 (S): 4.098 ----- 2.915 -2.525 -0.268 -0.251
RESID 21 (G): -3.733 ----- 0.533 0.695 ----- -1.018
RESID 22 (R): 2.062 ----- 1.992 1.492 -0.407 -1.125
RESID 23 (E): -0.137 ----- 0.709 -0.984 0.645 0.999
RESID 24 (G): 1.130 ----- 0.626 -0.514 ----- 0.496
RESID 25 (D): 5.136 ----- 2.672 2.071 ----- 0.333
RESID 26 (K): 4.316 ----- ----- 1.734 4.857 0.505
RESID 27 (H): -1.938 ----- 1.165 -1.318 -1.259 0.555
RESID 28 (T): -4.127 ----- 1.736 -0.602 ----- -0.306
RESID 29 (L): 2.457 ----- 4.805 1.481 -2.170 0.623
RESID 30 (S): 11.911 ----- 1.802 0.169 ----- -0.317
RESID 31 (K): -4.070 ----- ----- -1.765 ----- 0.772
RESID 32 (K): ----- ----- 2.148 -0.235 ----- -----
RESID 33 (E): 0.260 ----- 0.573 -0.112 ----- 0.024
RESID 34 (L): -3.280 ----- 1.519 0.249 ----- -1.014
RESID 35 (K): -2.583 ----- ----- 0.756 -0.130 -0.003
RESID 36 (E): -0.784 ----- -0.728 0.599 -0.456 0.288
RESID 37 (L): 0.652 ----- -1.901 1.762 0.966 -0.098
RESID 38 (I): -0.427 ----- 0.181 0.002 ----- 0.291
RESID 39 (Q): -2.087 ----- 3.118 1.419 ----- 0.024
RESID 40 (K): -3.911 ----- 2.838 -0.179 ----- 0.744
RESID 41 (E): -5.230 ----- 1.054 -1.504 ----- 0.103
RESID 42 (L): -2.861 ----- 2.219 -0.912 ----- -0.016
RESID 43 (T): 3.964 ----- 4.047 0.952 ----- 1.233
RESID 44 (I): -4.885 ----- 0.333 0.729 0.554 0.256
RESID 45 (G): -1.410 ----- 0.033 0.094 ----- -0.926
RESID 46 (S): -1.519 ----- 1.176 0.041 ----- -0.255
RESID 47 (K): -0.083 ----- 2.157 -0.084 -0.095 0.012
RESID 48 (L): -1.000 ----- 1.388 0.829 ----- -0.147
RESID 49 (Q): 2.787 ----- 2.440 0.143 ----- -0.328
RESID 50 (D): -3.754 ----- 0.652 1.367 ----- -1.380
RESID 51 (A): -4.710 ----- 1.908 2.630 ----- -0.944
RESID 52 (E): 0.060 ----- 1.335 -0.290 ----- 0.110
RESID 53 (I): 0.295 ----- ----- -6.093 ----- -0.365
RESID 54 (A): ----- ----- 2.361 0.089 ----- -----
RESID 55 (R): -0.924 ----- 0.930 -0.008 ----- -0.565
RESID 56 (L): -0.757 ----- 1.336 0.176 ----- -0.405
RESID 57 (M): -1.300 ----- 0.232 ----- ----- 0.041
RESID 58 (E): -1.677 ----- 1.403 0.879 1.911 -0.256
RESID 59 (D): -2.493 ----- ----- 0.144 ----- 0.873
RESID 60 (L): -0.492 ----- 2.084 -0.498 ----- 0.128
RESID 61 (D): 0.662 ----- 2.073 -1.654 -1.274 -0.127
RESID 62 (R): -0.856 ----- 0.734 1.577 -0.250 -0.731
RESID 63 (N): -5.132 ----- 0.488 -1.901 -2.693 -0.631
RESID 64 (K): -3.901 ----- 1.631 2.255 ----- -0.913
RESID 65 (D): -1.400 ----- 1.606 -1.263 ----- -0.682
RESID 66 (Q): -0.529 ----- 0.610 -0.208 -0.345 0.898
RESID 67 (E): -1.544 ----- 0.865 -1.037 2.695 -0.891
RESID 68 (V): 1.203 ----- 1.504 -2.262 2.163 1.742
RESID 69 (N): 1.123 ----- -0.352 -0.545 ----- -0.320
RESID 70 (F): -0.200 ----- 0.382 1.170 ----- -0.219
RESID 71 (Q): -0.511 ----- 2.241 0.318 -0.597 -0.636
RESID 72 (E): 0.549 ----- 0.069 -0.438 ----- 0.908
RESID 73 (Y): -0.856 ----- 2.927 ----- ----- -0.484
RESID 74 (V): 1.251 ----- 0.070 -6.211 2.614 -0.012
RESID 75 (T): 8.380 ----- 3.620 -5.965 ----- 0.200
RESID 76 (F): -5.929 ----- 1.321 -0.378 ----- 0.630
RESID 77 (L): -0.991 ----- 1.746 0.471 ----- 0.351
RESID 78 (G): -2.371 ----- 0.724 0.525 ----- -0.273
RESID 79 (A): -0.768 ----- 2.719 0.322 ----- 0.195
RESID 80 (L): -1.105 ----- -0.698 -0.214 ----- 0.494
RESID 81 (A): -0.808 ----- 1.896 0.192 ----- 0.177
RESID 82 (L): -1.761 ----- 1.539 0.760 ----- -0.621
RESID 83 (I): 4.805 ----- -0.663 -5.045 ----- 0.759
RESID 84 (Y): 1.455 ----- -1.010 -5.167 ----- -0.109
RESID 85 (N): 0.654 ----- -2.412 1.227 ----- -0.252
RESID 86 (E): -0.155 ----- -0.676 ----- ----- 0.527
RESID 87 (A): -8.476 ----- ----- ----- ----- 0.692
RESID 88 (L): 2.314 ----- ----- 2.248 ----- 1.159
RESID 89 (K): -0.345 ----- 0.295 0.543 ----- 0.325
DATA CS_STAT_INFO N RMS: 3.130 ppm Count: 92 Average Difference: 0.290 +/- 3.133 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.882 ppm Count: 79 Average Difference: -1.178 +/- 1.477 ppm
DATA CS_STAT_INFO CA RMS: 1.850 ppm Count: 88 Average Difference: 0.229 +/- 1.847 ppm
DATA CS_STAT_INFO CB RMS: 2.413 ppm Count: 22 Average Difference: -0.675 +/- 2.371 ppm
DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 92 Average Difference: -0.096 +/- 0.628 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 118.490 0.137
RESID 3 (S): H 8.384 8.384 8.613 -0.229
RESID 4 (P): C 180.814 180.814 178.740 2.074
RESID 4 (P): CA 66.500 66.500 65.834 0.666
RESID 5 (L): N 119.501 119.501 118.252 1.249
RESID 5 (L): C 179.272 179.272 178.492 0.780
RESID 5 (L): CA 58.600 58.600 58.169 0.431
RESID 5 (L): H 9.386 9.386 8.122 1.264
RESID 6 (D): N 119.191 119.191 118.331 0.860
RESID 6 (D): C 182.313 182.313 179.030 3.283
RESID 6 (D): CA 58.000 58.000 57.796 0.204
RESID 6 (D): H 7.912 7.912 7.944 -0.032
RESID 7 (Q): N 117.979 117.979 118.759 -0.780
RESID 7 (Q): C 179.998 179.998 178.488 1.510
RESID 7 (Q): CA 58.900 58.900 58.614 0.286
RESID 7 (Q): H 8.065 8.065 8.333 -0.268
RESID 8 (A): N 124.008 124.008 123.372 0.636
RESID 8 (A): CA 55.500 55.500 55.234 0.266
RESID 8 (A): H 8.159 8.159 8.175 -0.016
RESID 9 (I): C 179.258 179.258 178.436 0.822
RESID 9 (I): CA 64.900 64.900 62.851 2.049
RESID 10 (G): N 105.447 105.447 108.389 -2.942
RESID 10 (G): C 177.984 177.984 176.320 1.664
RESID 10 (G): CA 47.300 47.300 47.208 0.092
RESID 10 (G): H 8.062 8.062 8.523 -0.461
RESID 11 (L): N 124.755 124.755 123.114 1.641
RESID 11 (L): C 178.346 178.346 178.841 -0.495
RESID 11 (L): CA 58.000 58.000 57.737 0.263
RESID 11 (L): H 8.067 8.067 8.077 -0.010
RESID 12 (L): N 121.609 121.609 118.906 2.703
RESID 12 (L): C 182.560 182.560 179.666 2.894
RESID 12 (L): CA 59.000 59.000 58.191 0.809
RESID 12 (L): H 7.997 7.997 7.831 0.166
RESID 13 (V): N 119.951 119.951 119.021 0.930
RESID 13 (V): C 178.016 178.016 178.341 -0.325
RESID 13 (V): CA 67.100 67.100 66.284 0.816
RESID 13 (V): H 8.087 8.087 8.165 -0.078
RESID 14 (A): N 122.867 122.867 123.091 -0.224
RESID 14 (A): C 175.380 175.380 180.006 -4.626
RESID 14 (A): CA 55.600 55.600 55.299 0.301
RESID 14 (A): H 8.363 8.363 8.349 0.014
RESID 15 (I): N 118.496 118.496 119.092 -0.596
RESID 15 (I): C 178.058 178.058 177.969 0.089
RESID 15 (I): CA 64.800 64.800 65.286 -0.486
RESID 15 (I): H 8.787 8.787 8.188 0.599
RESID 16 (F): N 119.259 119.259 120.459 -1.200
RESID 16 (F): H 7.171 7.171 8.173 -1.002
RESID 17 (H): C 178.660 178.660 177.856 0.804
RESID 17 (H): CA 54.800 54.800 58.513 -3.713
RESID 17 (H): CB 30.000 30.000 29.572 0.428
RESID 18 (K): N 122.924 122.924 120.521 2.403
RESID 18 (K): C 180.221 180.221 177.046 3.175
RESID 18 (K): CA 58.800 58.800 58.532 0.267
RESID 18 (K): CB 40.200 40.200 32.607 7.593
RESID 18 (K): H 8.880 8.880 7.765 1.115
RESID 19 (Y): N 120.227 120.227 115.380 4.847
RESID 19 (Y): C 178.435 178.435 175.287 3.148
RESID 19 (Y): CA 55.300 55.300 58.670 -3.370
RESID 19 (Y): H 8.879 8.879 7.493 1.386
RESID 20 (S): N 119.760 119.760 114.449 5.311
RESID 20 (S): C 178.376 178.376 175.260 3.116
RESID 20 (S): CA 56.900 56.900 59.020 -2.120
RESID 20 (S): CB 61.700 61.700 61.826 -0.126
RESID 20 (S): H 7.557 7.557 7.569 -0.012
RESID 21 (G): N 111.202 111.202 114.227 -3.025
RESID 21 (G): C 174.862 174.862 174.429 0.433
RESID 21 (G): CA 45.600 45.600 44.901 0.699
RESID 21 (G): H 7.696 7.696 8.724 -1.028
RESID 22 (R): N 122.200 122.200 119.262 2.938
RESID 22 (R): C 178.336 178.336 176.215 2.121
RESID 22 (R): CA 59.500 59.500 57.518 1.982
RESID 22 (R): CB 30.500 30.500 31.299 -0.799
RESID 22 (R): H 7.311 7.311 8.824 -1.513
RESID 23 (E): N 115.984 115.984 118.781 -2.797
RESID 23 (E): C 177.129 177.129 176.523 0.606
RESID 23 (E): CA 54.300 54.300 55.400 -1.100
RESID 23 (E): CB 33.200 33.200 31.415 1.786
RESID 23 (E): H 9.488 9.488 8.202 1.286
RESID 24 (G): N 114.031 114.031 114.563 -0.532
RESID 24 (G): C 174.499 174.499 174.232 0.267
RESID 24 (G): CA 45.900 45.900 46.263 -0.363
RESID 24 (G): H 9.048 9.048 8.707 0.341
RESID 25 (D): N 125.634 125.634 121.441 4.193
RESID 25 (D): C 177.998 177.998 175.389 2.609
RESID 25 (D): CA 55.000 55.000 52.967 2.033
RESID 25 (D): H 8.249 8.249 8.107 0.142
RESID 26 (K): N 121.469 121.469 116.983 4.486
RESID 26 (K): CA 57.600 57.600 55.981 1.619
RESID 26 (K): CB 37.800 37.800 33.068 4.732
RESID 26 (K): H 9.043 9.043 8.569 0.474
RESID 27 (H): N 112.780 112.780 114.839 -2.059
RESID 27 (H): C 175.067 175.067 173.747 1.320
RESID 27 (H): CA 55.300 55.300 56.370 -1.070
RESID 27 (H): CB 30.300 30.300 31.405 -1.105
RESID 27 (H): H 8.241 8.241 7.646 0.595
RESID 28 (T): N 106.447 106.447 110.131 -3.684
RESID 28 (T): C 174.469 174.469 172.657 1.812
RESID 28 (T): CA 60.000 60.000 60.532 -0.532
RESID 28 (T): H 7.248 7.248 7.499 -0.251
RESID 29 (L): N 125.037 125.037 123.352 1.685
RESID 29 (L): C 180.751 180.751 176.402 4.349
RESID 29 (L): CA 55.200 55.200 53.571 1.629
RESID 29 (L): CB 41.800 41.800 44.095 -2.295
RESID 29 (L): H 9.421 9.421 9.032 0.389
RESID 30 (S): N 131.373 131.373 120.041 11.332
RESID 30 (S): C 177.946 177.946 175.960 1.986
RESID 30 (S): CA 57.900 57.900 57.624 0.276
RESID 30 (S): H 9.312 9.312 9.651 -0.339
RESID 31 (K): N 117.689 117.689 118.163 -0.474
RESID 31 (K): CA 57.800 57.800 57.528 0.272
RESID 31 (K): H 9.659 9.659 8.746 0.913
RESID 32 (K): C 180.677 180.677 178.206 2.471
RESID 32 (K): CA 59.800 59.800 58.555 1.245
RESID 33 (E): N 120.336 120.336 121.078 -0.742
RESID 33 (E): C 179.654 179.654 179.007 0.647
RESID 33 (E): CA 59.300 59.300 59.464 -0.164
RESID 33 (E): H 7.608 7.608 7.669 -0.061
RESID 34 (L): N 117.303 117.303 120.624 -3.321
RESID 34 (L): C 179.420 179.420 178.110 1.310
RESID 34 (L): CA 58.200 58.200 58.183 0.017
RESID 34 (L): H 7.659 7.659 8.090 -0.431
RESID 35 (K): N 116.520 116.520 119.124 -2.604
RESID 35 (K): CA 60.700 60.700 59.910 0.790
RESID 35 (K): CB 32.000 32.000 31.756 0.244
RESID 35 (K): H 7.731 7.731 8.208 -0.477
RESID 36 (E): N 118.365 118.365 119.740 -1.375
RESID 36 (E): C 177.868 177.868 178.626 -0.758
RESID 36 (E): CA 59.700 59.700 58.850 0.850
RESID 36 (E): CB 29.300 29.300 29.788 -0.488
RESID 36 (E): H 7.871 7.871 7.497 0.374
RESID 37 (L): N 121.068 121.068 120.958 0.110
RESID 37 (L): C 176.731 176.731 178.487 -1.756
RESID 37 (L): CA 59.500 59.500 57.828 1.673
RESID 37 (L): CB 42.700 42.700 41.617 1.083
RESID 37 (L): H 7.513 7.513 7.770 -0.257
RESID 38 (I): N 117.867 117.867 117.794 0.073
RESID 38 (I): C 178.658 178.658 178.503 0.155
RESID 38 (I): CA 65.300 65.300 65.171 0.129
RESID 38 (I): H 8.206 8.206 8.044 0.162
RESID 39 (Q): N 114.147 114.147 117.888 -3.741
RESID 39 (Q): C 180.003 180.003 177.761 2.242
RESID 39 (Q): CA 59.500 59.500 59.036 0.464
RESID 39 (Q): H 8.238 8.238 7.769 0.469
RESID 40 (K): N 115.051 115.051 118.831 -3.780
RESID 40 (K): C 180.483 180.483 178.090 2.393
RESID 40 (K): CA 57.500 57.500 58.161 -0.661
RESID 40 (K): H 8.298 8.298 7.654 0.644
RESID 41 (E): N 112.448 112.448 117.099 -4.651
RESID 41 (E): C 178.252 178.252 176.961 1.291
RESID 41 (E): CA 55.700 55.700 56.559 -0.859
RESID 41 (E): H 8.328 8.328 8.329 -0.001
RESID 42 (L): N 118.693 118.693 121.651 -2.958
RESID 42 (L): C 179.377 179.377 176.999 2.378
RESID 42 (L): CA 53.300 53.300 53.957 -0.657
RESID 42 (L): H 7.361 7.361 7.374 -0.013
RESID 43 (T): N 125.535 125.535 121.518 4.017
RESID 43 (T): C 180.403 180.403 176.273 4.130
RESID 43 (T): CA 67.300 67.300 66.413 0.887
RESID 43 (T): H 9.926 9.926 8.760 1.166
RESID 44 (I): N 116.467 116.467 119.925 -3.458
RESID 44 (I): C 178.107 178.107 177.304 0.803
RESID 44 (I): CA 62.400 62.400 60.833 1.567
RESID 44 (I): CB 38.300 38.300 37.763 0.537
RESID 44 (I): H 8.214 8.214 8.062 0.152
RESID 45 (G): N 108.241 108.241 109.078 -0.837
RESID 45 (G): C 176.355 176.355 176.107 0.248
RESID 45 (G): CA 47.400 47.400 47.415 -0.015
RESID 45 (G): H 7.750 7.750 7.507 0.243
RESID 46 (S): N 113.635 113.635 114.646 -1.011
RESID 46 (S): C 176.007 176.007 174.762 1.245
RESID 46 (S): CA 60.100 60.100 59.789 0.311
RESID 46 (S): H 7.847 7.847 8.014 -0.167
RESID 47 (K): N 119.437 119.437 119.749 -0.312
RESID 47 (K): C 178.100 178.100 175.846 2.254
RESID 47 (K): CA 56.000 56.000 56.053 -0.053
RESID 47 (K): CB 33.400 33.400 33.585 -0.185
RESID 47 (K): H 7.709 7.709 7.731 -0.022
RESID 48 (L): N 120.169 120.169 121.718 -1.549
RESID 48 (L): C 178.009 178.009 176.390 1.619
RESID 48 (L): CA 55.000 55.000 54.267 0.733
RESID 48 (L): H 7.139 7.139 7.356 -0.217
RESID 49 (Q): N 121.739 121.739 119.141 2.598
RESID 49 (Q): C 179.051 179.051 176.814 2.237
RESID 49 (Q): CA 55.800 55.800 54.878 0.922
RESID 49 (Q): H 7.917 7.917 8.261 -0.344
RESID 50 (D): N 119.121 119.121 122.963 -3.842
RESID 50 (D): C 178.335 178.335 177.691 0.644
RESID 50 (D): CA 59.300 59.300 57.954 1.346
RESID 50 (D): H 7.597 7.597 8.944 -1.347
RESID 51 (A): N 116.624 116.624 121.985 -5.361
RESID 51 (A): C 181.587 181.587 179.706 1.881
RESID 51 (A): CA 57.700 57.700 55.256 2.444
RESID 51 (A): H 7.560 7.560 8.518 -0.958
RESID 52 (E): N 118.931 118.931 118.613 0.318
RESID 52 (E): C 180.495 180.495 179.117 1.378
RESID 52 (E): CA 58.900 58.900 58.976 -0.076
RESID 52 (E): H 8.511 8.511 8.422 0.089
RESID 53 (I): N 120.400 120.400 120.520 -0.120
RESID 53 (I): CA 59.000 59.000 65.139 -6.139
RESID 53 (I): H 7.905 7.905 8.263 -0.358
RESID 54 (A): C 181.477 181.477 179.133 2.344
RESID 54 (A): CA 55.600 55.600 55.336 0.265
RESID 55 (R): N 118.315 118.315 119.285 -0.970
RESID 55 (R): C 179.468 179.468 178.538 0.930
RESID 55 (R): CA 59.100 59.100 59.099 0.000
RESID 55 (R): H 7.448 7.448 7.943 -0.495
RESID 56 (L): N 120.310 120.310 120.923 -0.613
RESID 56 (L): C 179.984 179.984 178.701 1.283
RESID 56 (L): CA 58.000 58.000 57.836 0.164
RESID 56 (L): H 7.672 7.672 8.143 -0.471
RESID 57 (M): N 115.780 115.780 116.680 -0.900
RESID 57 (M): C 179.083 179.083 178.893 0.190
RESID 57 (M): H 8.354 8.354 8.276 0.078
RESID 58 (E): N 117.826 117.826 119.974 -2.148
RESID 58 (E): C 179.161 179.161 177.476 1.685
RESID 58 (E): CA 59.300 59.300 57.917 1.383
RESID 58 (E): CB 31.100 31.100 29.136 1.964
RESID 58 (E): H 7.620 7.620 7.901 -0.281
RESID 59 (D): N 117.801 117.801 120.021 -2.220
RESID 59 (D): CA 57.200 57.200 57.065 0.135
RESID 59 (D): H 8.693 8.693 7.896 0.797
RESID 60 (L): N 117.370 117.370 117.943 -0.573
RESID 60 (L): C 179.216 179.216 177.188 2.028
RESID 60 (L): CA 56.200 56.200 56.235 -0.035
RESID 60 (L): H 8.159 8.159 7.427 0.732
RESID 61 (D): N 117.835 117.835 118.626 -0.791
RESID 61 (D): C 178.473 178.473 176.636 1.837
RESID 61 (D): CA 52.800 52.800 55.498 -2.699
RESID 61 (D): CB 39.100 39.100 40.194 -1.094
RESID 61 (D): H 7.559 7.559 8.019 -0.460
RESID 62 (R): N 125.783 125.783 125.269 0.514
RESID 62 (R): C 178.519 178.519 177.091 1.428
RESID 62 (R): CA 58.500 58.500 57.982 0.518
RESID 62 (R): CB 30.200 30.200 30.220 -0.020
RESID 62 (R): H 7.839 7.839 8.175 -0.336
RESID 63 (N): N 112.348 112.348 116.122 -3.774
RESID 63 (N): C 175.597 175.597 174.647 0.950
RESID 63 (N): CA 51.900 51.900 52.944 -1.044
RESID 63 (N): CB 36.700 36.700 38.683 -1.983
RESID 63 (N): H 7.899 7.899 8.052 -0.153
RESID 64 (K): N 114.407 114.407 119.420 -5.013
RESID 64 (K): C 176.731 176.731 175.260 1.471
RESID 64 (K): CA 59.500 59.500 57.146 2.354
RESID 64 (K): H 7.485 7.485 8.150 -0.665
RESID 65 (D): N 117.880 117.880 120.414 -2.534
RESID 65 (D): C 177.981 177.981 176.368 1.613
RESID 65 (D): CA 52.900 52.900 54.210 -1.310
RESID 65 (D): H 8.184 8.184 9.102 -0.918
RESID 66 (Q): N 114.037 114.037 114.340 -0.303
RESID 66 (Q): C 175.374 175.374 174.636 0.738
RESID 66 (Q): CA 57.900 57.900 57.881 0.019
RESID 66 (Q): CB 26.200 26.200 26.288 -0.088
RESID 66 (Q): H 9.917 9.917 8.942 0.975
RESID 67 (E): N 117.611 117.611 118.171 -0.560
RESID 67 (E): C 176.826 176.826 175.643 1.183
RESID 67 (E): CA 54.000 54.000 54.382 -0.382
RESID 67 (E): CB 33.100 33.100 30.441 2.659
RESID 67 (E): H 7.800 7.800 8.666 -0.866
RESID 68 (V): N 126.064 126.064 125.568 0.496
RESID 68 (V): C 177.398 177.398 175.975 1.423
RESID 68 (V): CA 61.100 61.100 62.811 -1.711
RESID 68 (V): CB 33.300 33.300 30.271 3.029
RESID 68 (V): H 9.656 9.656 7.997 1.659
RESID 69 (N): N 127.002 127.002 126.891 0.111
RESID 69 (N): C 175.438 175.438 175.746 -0.308
RESID 69 (N): CA 51.200 51.200 51.851 -0.651
RESID 69 (N): H 9.036 9.036 9.485 -0.449
RESID 70 (F): N 119.437 119.437 119.139 0.298
RESID 70 (F): C 177.652 177.652 177.338 0.314
RESID 70 (F): CA 63.300 63.300 62.067 1.233
RESID 70 (F): H 9.055 9.055 9.040 0.015
RESID 71 (Q): N 117.576 117.576 117.210 0.366
RESID 71 (Q): C 180.488 180.488 178.335 2.153
RESID 71 (Q): CA 60.100 60.100 59.177 0.923
RESID 71 (Q): CB 27.900 27.900 28.586 -0.686
RESID 71 (Q): H 8.273 8.273 8.456 -0.183
RESID 72 (E): N 119.971 119.971 119.490 0.481
RESID 72 (E): C 179.001 179.001 178.852 0.149
RESID 72 (E): CA 58.700 58.700 59.353 -0.653
RESID 72 (E): H 8.631 8.631 7.672 0.959
RESID 73 (Y): N 120.475 120.475 121.390 -0.915
RESID 73 (Y): C 180.040 180.040 177.192 2.848
RESID 73 (Y): H 7.721 7.721 8.238 -0.517
RESID 74 (V): N 119.604 119.604 118.180 1.424
RESID 74 (V): C 177.821 177.821 177.887 -0.066
RESID 74 (V): CA 60.200 60.200 66.686 -6.487
RESID 74 (V): CB 33.800 33.800 30.645 3.155
RESID 74 (V): H 8.147 8.147 8.001 0.146
RESID 75 (T): N 124.638 124.638 117.193 7.445
RESID 75 (T): C 179.971 179.971 176.285 3.686
RESID 75 (T): CA 60.600 60.600 66.924 -6.324
RESID 75 (T): H 7.714 7.714 7.500 0.214
RESID 76 (F): N 116.963 116.963 122.781 -5.818
RESID 76 (F): C 177.695 177.695 176.340 1.355
RESID 76 (F): CA 60.000 60.000 60.726 -0.726
RESID 76 (F): H 7.864 7.864 7.435 0.429
RESID 77 (L): N 117.568 117.568 118.874 -1.306
RESID 77 (L): C 180.668 180.668 178.712 1.956
RESID 77 (L): CA 57.800 57.800 57.191 0.609
RESID 77 (L): H 7.913 7.913 7.698 0.215
RESID 78 (G): N 104.257 104.257 106.286 -2.029
RESID 78 (G): C 176.062 176.062 175.325 0.737
RESID 78 (G): CA 47.600 47.600 47.036 0.564
RESID 78 (G): H 8.057 8.057 8.484 -0.427
RESID 79 (A): N 124.122 124.122 124.948 -0.826
RESID 79 (A): C 182.313 182.313 179.596 2.717
RESID 79 (A): CA 55.100 55.100 54.773 0.327
RESID 79 (A): H 7.804 7.804 7.524 0.280
RESID 80 (L): N 117.976 117.976 118.941 -0.965
RESID 80 (L): C 178.389 178.389 179.030 -0.641
RESID 80 (L): CA 57.400 57.400 57.498 -0.098
RESID 80 (L): H 8.045 8.045 7.500 0.545
RESID 81 (A): N 121.199 121.199 122.094 -0.895
RESID 81 (A): C 181.617 181.617 179.741 1.876
RESID 81 (A): CA 55.300 55.300 55.109 0.191
RESID 81 (A): H 8.152 8.152 8.001 0.151
RESID 82 (L): N 117.392 117.392 119.288 -1.896
RESID 82 (L): C 180.828 180.828 179.153 1.675
RESID 82 (L): CA 58.800 58.800 57.864 0.936
RESID 82 (L): H 7.238 7.238 7.928 -0.690
RESID 83 (I): N 124.342 124.342 119.537 4.805
RESID 83 (I): C 177.495 177.495 178.188 -0.693
RESID 83 (I): CA 60.500 60.500 65.555 -5.055
RESID 83 (I): H 8.726 8.726 7.699 1.027
RESID 84 (Y): N 120.026 120.026 118.553 1.473
RESID 84 (Y): C 177.236 177.236 178.002 -0.766
RESID 84 (Y): CA 56.900 56.900 61.920 -5.020
RESID 84 (Y): H 8.241 8.241 8.448 -0.207
RESID 85 (N): N 117.125 117.125 115.978 1.147
RESID 85 (N): C 175.508 175.508 178.359 -2.851
RESID 85 (N): CA 56.600 56.600 55.345 1.255
RESID 85 (N): H 7.681 7.681 7.894 -0.213
RESID 86 (E): N 119.756 119.756 121.092 -1.336
RESID 86 (E): C 177.821 177.821 178.696 -0.875
RESID 86 (E): H 8.790 8.790 8.484 0.306
RESID 87 (A): N 112.780 112.780 120.792 -8.012
RESID 87 (A): H 8.241 8.241 7.758 0.483
RESID 88 (L): N 118.627 118.627 117.575 1.052
RESID 88 (L): CA 57.900 57.900 54.777 3.123
RESID 88 (L): H 8.384 8.384 7.397 0.987
RESID 89 (K): N 118.552 118.552 120.509 -1.957
RESID 89 (K): C 177.332 177.332 176.916 0.416
RESID 89 (K): CA 56.900 56.900 57.306 -0.406
RESID 89 (K): H 7.854 7.854 7.862 -0.008
N HA C CA CB H
RESID 4 (P): ----- ----- 2.074 0.666 ----- -----
RESID 5 (L): 1.249 ----- 0.780 0.431 ----- 1.264
RESID 6 (D): 0.860 ----- 3.283 0.204 ----- -0.032
RESID 7 (Q): -0.780 ----- 1.510 0.286 ----- -0.268
RESID 8 (A): 0.636 ----- ----- 0.266 ----- -0.016
RESID 9 (I): ----- ----- 0.822 2.049 ----- -----
RESID 10 (G): -2.942 ----- 1.664 0.092 ----- -0.461
RESID 11 (L): 1.641 ----- -0.495 0.263 ----- -0.010
RESID 12 (L): 2.703 ----- 2.894 0.809 ----- 0.166
RESID 13 (V): 0.930 ----- -0.325 0.816 ----- -0.078
RESID 14 (A): -0.224 ----- -4.626 0.301 ----- 0.014
RESID 15 (I): -0.596 ----- 0.089 -0.486 ----- 0.599
RESID 16 (F): -1.200 ----- ----- ----- ----- -1.002
RESID 17 (H): ----- ----- 0.804 -3.713 0.428 -----
RESID 18 (K): 2.403 ----- 3.175 0.267 7.593 1.115
RESID 19 (Y): 4.847 ----- 3.148 -3.370 ----- 1.386
RESID 20 (S): 5.311 ----- 3.116 -2.120 -0.126 -0.012
RESID 21 (G): -3.025 ----- 0.433 0.699 ----- -1.028
RESID 22 (R): 2.938 ----- 2.121 1.982 -0.799 -1.513
RESID 23 (E): -2.797 ----- 0.606 -1.100 1.786 1.286
RESID 24 (G): -0.532 ----- 0.267 -0.363 ----- 0.341
RESID 25 (D): 4.193 ----- 2.609 2.033 ----- 0.142
RESID 26 (K): 4.486 ----- ----- 1.619 4.732 0.474
RESID 27 (H): -2.059 ----- 1.320 -1.070 -1.105 0.595
RESID 28 (T): -3.684 ----- 1.812 -0.532 ----- -0.251
RESID 29 (L): 1.685 ----- 4.349 1.629 -2.295 0.389
RESID 30 (S): 11.332 ----- 1.986 0.276 ----- -0.339
RESID 31 (K): -0.474 ----- ----- 0.272 ----- 0.913
RESID 32 (K): ----- ----- 2.471 1.245 ----- -----
RESID 33 (E): -0.742 ----- 0.647 -0.164 ----- -0.061
RESID 34 (L): -3.321 ----- 1.310 0.017 ----- -0.431
RESID 35 (K): -2.604 ----- ----- 0.790 0.244 -0.477
RESID 36 (E): -1.375 ----- -0.758 0.850 -0.488 0.374
RESID 37 (L): 0.110 ----- -1.756 1.673 1.083 -0.257
RESID 38 (I): 0.073 ----- 0.155 0.129 ----- 0.162
RESID 39 (Q): -3.741 ----- 2.242 0.464 ----- 0.469
RESID 40 (K): -3.780 ----- 2.393 -0.661 ----- 0.644
RESID 41 (E): -4.651 ----- 1.291 -0.859 ----- -0.001
RESID 42 (L): -2.958 ----- 2.378 -0.657 ----- -0.013
RESID 43 (T): 4.017 ----- 4.130 0.887 ----- 1.166
RESID 44 (I): -3.458 ----- 0.803 1.567 0.537 0.152
RESID 45 (G): -0.837 ----- 0.248 -0.015 ----- 0.243
RESID 46 (S): -1.011 ----- 1.245 0.311 ----- -0.167
RESID 47 (K): -0.312 ----- 2.254 -0.053 -0.185 -0.022
RESID 48 (L): -1.549 ----- 1.619 0.733 ----- -0.217
RESID 49 (Q): 2.598 ----- 2.237 0.922 ----- -0.344
RESID 50 (D): -3.842 ----- 0.644 1.346 ----- -1.347
RESID 51 (A): -5.361 ----- 1.881 2.444 ----- -0.958
RESID 52 (E): 0.318 ----- 1.378 -0.076 ----- 0.089
RESID 53 (I): -0.120 ----- ----- -6.139 ----- -0.358
RESID 54 (A): ----- ----- 2.344 0.265 ----- -----
RESID 55 (R): -0.970 ----- 0.930 0.000 ----- -0.495
RESID 56 (L): -0.613 ----- 1.283 0.164 ----- -0.471
RESID 57 (M): -0.900 ----- 0.190 ----- ----- 0.078
RESID 58 (E): -2.148 ----- 1.685 1.383 1.964 -0.281
RESID 59 (D): -2.220 ----- ----- 0.135 ----- 0.797
RESID 60 (L): -0.573 ----- 2.028 -0.035 ----- 0.732
RESID 61 (D): -0.791 ----- 1.837 -2.699 -1.094 -0.460
RESID 62 (R): 0.514 ----- 1.428 0.518 -0.020 -0.336
RESID 63 (N): -3.774 ----- 0.950 -1.044 -1.983 -0.153
RESID 64 (K): -5.013 ----- 1.471 2.354 ----- -0.665
RESID 65 (D): -2.534 ----- 1.613 -1.310 ----- -0.918
RESID 66 (Q): -0.303 ----- 0.738 0.019 -0.088 0.975
RESID 67 (E): -0.560 ----- 1.183 -0.382 2.659 -0.866
RESID 68 (V): 0.496 ----- 1.423 -1.711 3.029 1.659
RESID 69 (N): 0.111 ----- -0.308 -0.651 ----- -0.449
RESID 70 (F): 0.298 ----- 0.314 1.233 ----- 0.015
RESID 71 (Q): 0.366 ----- 2.153 0.923 -0.686 -0.183
RESID 72 (E): 0.481 ----- 0.149 -0.653 ----- 0.959
RESID 73 (Y): -0.915 ----- 2.848 ----- ----- -0.517
RESID 74 (V): 1.424 ----- -0.066 -6.487 3.155 0.146
RESID 75 (T): 7.445 ----- 3.686 -6.324 ----- 0.214
RESID 76 (F): -5.818 ----- 1.355 -0.726 ----- 0.429
RESID 77 (L): -1.306 ----- 1.956 0.609 ----- 0.215
RESID 78 (G): -2.029 ----- 0.737 0.564 ----- -0.427
RESID 79 (A): -0.826 ----- 2.717 0.327 ----- 0.280
RESID 80 (L): -0.965 ----- -0.641 -0.098 ----- 0.545
RESID 81 (A): -0.895 ----- 1.876 0.191 ----- 0.151
RESID 82 (L): -1.896 ----- 1.675 0.936 ----- -0.690
RESID 83 (I): 4.805 ----- -0.693 -5.055 ----- 1.027
RESID 84 (Y): 1.473 ----- -0.766 -5.020 ----- -0.207
RESID 85 (N): 1.147 ----- -2.851 1.255 ----- -0.213
RESID 86 (E): -1.336 ----- -0.875 ----- ----- 0.306
RESID 87 (A): -8.012 ----- ----- ----- ----- 0.483
RESID 88 (L): 1.052 ----- ----- 3.123 ----- 0.987
RESID 89 (K): -1.957 ----- 0.416 -0.406 ----- -0.008
DATA CS_STAT_INFO N RMS: 3.070 ppm Count: 92 Average Difference: 0.436 +/- 3.055 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.874 ppm Count: 79 Average Difference: -1.176 +/- 1.469 ppm
DATA CS_STAT_INFO CA RMS: 1.883 ppm Count: 88 Average Difference: 0.134 +/- 1.889 ppm
DATA CS_STAT_INFO CB RMS: 2.412 ppm Count: 22 Average Difference: -0.834 +/- 2.317 ppm
DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 92 Average Difference: -0.087 +/- 0.615 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 117.314 1.313
RESID 3 (S): H 8.384 8.384 8.595 -0.211
RESID 4 (P): C 180.814 180.814 178.765 2.049
RESID 4 (P): CA 66.500 66.500 65.856 0.644
RESID 5 (L): N 119.501 119.501 118.152 1.349
RESID 5 (L): C 179.272 179.272 178.552 0.720
RESID 5 (L): CA 58.600 58.600 58.130 0.470
RESID 5 (L): H 9.386 9.386 8.158 1.228
RESID 6 (D): N 119.191 119.191 118.177 1.014
RESID 6 (D): C 182.313 182.313 179.111 3.202
RESID 6 (D): CA 58.000 58.000 57.693 0.307
RESID 6 (D): H 7.912 7.912 7.948 -0.036
RESID 7 (Q): N 117.979 117.979 118.896 -0.917
RESID 7 (Q): C 179.998 179.998 178.442 1.556
RESID 7 (Q): CA 58.900 58.900 58.340 0.560
RESID 7 (Q): H 8.065 8.065 8.163 -0.098
RESID 8 (A): N 124.008 124.008 123.670 0.338
RESID 8 (A): CA 55.500 55.500 55.277 0.223
RESID 8 (A): H 8.159 8.159 8.275 -0.116
RESID 9 (I): C 179.258 179.258 178.396 0.862
RESID 9 (I): CA 64.900 64.900 62.797 2.103
RESID 10 (G): N 105.447 105.447 108.575 -3.128
RESID 10 (G): C 177.984 177.984 176.287 1.697
RESID 10 (G): CA 47.300 47.300 47.288 0.012
RESID 10 (G): H 8.062 8.062 8.432 -0.370
RESID 11 (L): N 124.755 124.755 123.057 1.698
RESID 11 (L): C 178.346 178.346 178.610 -0.264
RESID 11 (L): CA 58.000 58.000 57.617 0.383
RESID 11 (L): H 8.067 8.067 8.114 -0.047
RESID 12 (L): N 121.609 121.609 118.913 2.696
RESID 12 (L): C 182.560 182.560 179.483 3.077
RESID 12 (L): CA 59.000 59.000 58.258 0.742
RESID 12 (L): H 7.997 7.997 7.714 0.283
RESID 13 (V): N 119.951 119.951 118.939 1.012
RESID 13 (V): C 178.016 178.016 178.211 -0.195
RESID 13 (V): CA 67.100 67.100 65.894 1.206
RESID 13 (V): H 8.087 8.087 8.138 -0.051
RESID 14 (A): N 122.867 122.867 123.031 -0.164
RESID 14 (A): C 175.380 175.380 179.161 -3.781
RESID 14 (A): CA 55.600 55.600 55.168 0.432
RESID 14 (A): H 8.363 8.363 7.950 0.413
RESID 15 (I): N 118.496 118.496 118.139 0.357
RESID 15 (I): C 178.058 178.058 178.655 -0.597
RESID 15 (I): CA 64.800 64.800 64.751 0.049
RESID 15 (I): H 8.787 8.787 7.865 0.922
RESID 16 (F): N 119.259 119.259 122.471 -3.212
RESID 16 (F): H 7.171 7.171 8.193 -1.022
RESID 17 (H): C 178.660 178.660 176.946 1.714
RESID 17 (H): CA 54.800 54.800 56.304 -1.504
RESID 17 (H): CB 30.000 30.000 29.137 0.864
RESID 18 (K): N 122.924 122.924 120.776 2.148
RESID 18 (K): C 180.221 180.221 176.763 3.458
RESID 18 (K): CA 58.800 58.800 58.224 0.576
RESID 18 (K): CB 40.200 40.200 32.496 7.704
RESID 18 (K): H 8.880 8.880 7.598 1.282
RESID 19 (Y): N 120.227 120.227 115.216 5.011
RESID 19 (Y): C 178.435 178.435 174.965 3.470
RESID 19 (Y): CA 55.300 55.300 57.986 -2.686
RESID 19 (Y): H 8.879 8.879 7.474 1.405
RESID 20 (S): N 119.760 119.760 115.317 4.443
RESID 20 (S): C 178.376 178.376 175.402 2.974
RESID 20 (S): CA 56.900 56.900 58.814 -1.914
RESID 20 (S): CB 61.700 61.700 62.154 -0.453
RESID 20 (S): H 7.557 7.557 7.386 0.171
RESID 21 (G): N 111.202 111.202 114.087 -2.885
RESID 21 (G): C 174.862 174.862 174.589 0.273
RESID 21 (G): CA 45.600 45.600 44.960 0.640
RESID 21 (G): H 7.696 7.696 8.356 -0.660
RESID 22 (R): N 122.200 122.200 119.999 2.201
RESID 22 (R): C 178.336 178.336 177.221 1.115
RESID 22 (R): CA 59.500 59.500 58.368 1.132
RESID 22 (R): CB 30.500 30.500 30.648 -0.148
RESID 22 (R): H 7.311 7.311 8.217 -0.906
RESID 23 (E): N 115.984 115.984 115.352 0.632
RESID 23 (E): C 177.129 177.129 177.167 -0.038
RESID 23 (E): CA 54.300 54.300 56.220 -1.920
RESID 23 (E): CB 33.200 33.200 31.872 1.328
RESID 23 (E): H 9.488 9.488 8.456 1.032
RESID 24 (G): N 114.031 114.031 109.934 4.097
RESID 24 (G): C 174.499 174.499 173.950 0.549
RESID 24 (G): CA 45.900 45.900 44.244 1.656
RESID 24 (G): H 9.048 9.048 7.927 1.121
RESID 25 (D): N 125.634 125.634 120.261 5.373
RESID 25 (D): C 177.998 177.998 177.306 0.692
RESID 25 (D): CA 55.000 55.000 53.702 1.298
RESID 25 (D): H 8.249 8.249 8.626 -0.377
RESID 26 (K): N 121.469 121.469 121.912 -0.443
RESID 26 (K): CA 57.600 57.600 57.091 0.509
RESID 26 (K): CB 37.800 37.800 31.787 6.013
RESID 26 (K): H 9.043 9.043 8.699 0.344
RESID 27 (H): N 112.780 112.780 113.405 -0.625
RESID 27 (H): C 175.067 175.067 173.987 1.080
RESID 27 (H): CA 55.300 55.300 56.080 -0.780
RESID 27 (H): CB 30.300 30.300 31.722 -1.422
RESID 27 (H): H 8.241 8.241 7.930 0.311
RESID 28 (T): N 106.447 106.447 112.095 -5.648
RESID 28 (T): C 174.469 174.469 173.275 1.194
RESID 28 (T): CA 60.000 60.000 61.056 -1.056
RESID 28 (T): H 7.248 7.248 7.556 -0.308
RESID 29 (L): N 125.037 125.037 126.154 -1.117
RESID 29 (L): C 180.751 180.751 176.256 4.495
RESID 29 (L): CA 55.200 55.200 53.862 1.337
RESID 29 (L): CB 41.800 41.800 44.061 -2.261
RESID 29 (L): H 9.421 9.421 9.260 0.161
RESID 30 (S): N 131.373 131.373 119.395 11.978
RESID 30 (S): C 177.946 177.946 176.195 1.751
RESID 30 (S): CA 57.900 57.900 57.324 0.576
RESID 30 (S): H 9.312 9.312 9.538 -0.226
RESID 31 (K): N 117.689 117.689 119.250 -1.561
RESID 31 (K): CA 57.800 57.800 58.115 -0.315
RESID 31 (K): H 9.659 9.659 8.821 0.838
RESID 32 (K): C 180.677 180.677 177.903 2.774
RESID 32 (K): CA 59.800 59.800 59.134 0.666
RESID 33 (E): N 120.336 120.336 120.471 -0.135
RESID 33 (E): C 179.654 179.654 178.987 0.667
RESID 33 (E): CA 59.300 59.300 59.687 -0.387
RESID 33 (E): H 7.608 7.608 7.624 -0.016
RESID 34 (L): N 117.303 117.303 120.658 -3.355
RESID 34 (L): C 179.420 179.420 178.073 1.347
RESID 34 (L): CA 58.200 58.200 58.083 0.117
RESID 34 (L): H 7.659 7.659 8.292 -0.633
RESID 35 (K): N 116.520 116.520 119.320 -2.800
RESID 35 (K): CA 60.700 60.700 59.985 0.715
RESID 35 (K): CB 32.000 32.000 31.752 0.248
RESID 35 (K): H 7.731 7.731 8.211 -0.480
RESID 36 (E): N 118.365 118.365 118.921 -0.556
RESID 36 (E): C 177.868 177.868 178.349 -0.481
RESID 36 (E): CA 59.700 59.700 58.722 0.978
RESID 36 (E): CB 29.300 29.300 29.716 -0.416
RESID 36 (E): H 7.871 7.871 7.507 0.364
RESID 37 (L): N 121.068 121.068 120.718 0.350
RESID 37 (L): C 176.731 176.731 178.514 -1.783
RESID 37 (L): CA 59.500 59.500 57.747 1.753
RESID 37 (L): CB 42.700 42.700 41.670 1.030
RESID 37 (L): H 7.513 7.513 7.279 0.234
RESID 38 (I): N 117.867 117.867 117.922 -0.055
RESID 38 (I): C 178.658 178.658 178.419 0.239
RESID 38 (I): CA 65.300 65.300 65.196 0.104
RESID 38 (I): H 8.206 8.206 8.005 0.201
RESID 39 (Q): N 114.147 114.147 116.291 -2.144
RESID 39 (Q): C 180.003 180.003 177.038 2.965
RESID 39 (Q): CA 59.500 59.500 58.077 1.423
RESID 39 (Q): H 8.238 8.238 7.817 0.420
RESID 40 (K): N 115.051 115.051 119.043 -3.992
RESID 40 (K): C 180.483 180.483 177.721 2.762
RESID 40 (K): CA 57.500 57.500 57.644 -0.144
RESID 40 (K): H 8.298 8.298 7.640 0.658
RESID 41 (E): N 112.448 112.448 117.310 -4.862
RESID 41 (E): C 178.252 178.252 176.938 1.314
RESID 41 (E): CA 55.700 55.700 56.557 -0.857
RESID 41 (E): H 8.328 8.328 8.320 0.008
RESID 42 (L): N 118.693 118.693 121.435 -2.742
RESID 42 (L): C 179.377 179.377 177.190 2.187
RESID 42 (L): CA 53.300 53.300 53.953 -0.653
RESID 42 (L): H 7.361 7.361 7.359 0.002
RESID 43 (T): N 125.535 125.535 121.683 3.852
RESID 43 (T): C 180.403 180.403 176.326 4.077
RESID 43 (T): CA 67.300 67.300 65.711 1.589
RESID 43 (T): H 9.926 9.926 8.753 1.173
RESID 44 (I): N 116.467 116.467 120.946 -4.479
RESID 44 (I): C 178.107 178.107 177.535 0.572
RESID 44 (I): CA 62.400 62.400 61.758 0.642
RESID 44 (I): CB 38.300 38.300 37.880 0.420
RESID 44 (I): H 8.214 8.214 8.043 0.171
RESID 45 (G): N 108.241 108.241 108.884 -0.643
RESID 45 (G): C 176.355 176.355 176.210 0.145
RESID 45 (G): CA 47.400 47.400 47.183 0.217
RESID 45 (G): H 7.750 7.750 8.769 -1.019
RESID 46 (S): N 113.635 113.635 115.231 -1.596
RESID 46 (S): C 176.007 176.007 174.701 1.306
RESID 46 (S): CA 60.100 60.100 60.018 0.082
RESID 46 (S): H 7.847 7.847 7.963 -0.116
RESID 47 (K): N 119.437 119.437 119.615 -0.178
RESID 47 (K): C 178.100 178.100 175.489 2.611
RESID 47 (K): CA 56.000 56.000 55.779 0.221
RESID 47 (K): CB 33.400 33.400 33.714 -0.314
RESID 47 (K): H 7.709 7.709 7.649 0.060
RESID 48 (L): N 120.169 120.169 121.382 -1.213
RESID 48 (L): C 178.009 178.009 176.550 1.459
RESID 48 (L): CA 55.000 55.000 54.266 0.734
RESID 48 (L): H 7.139 7.139 7.266 -0.127
RESID 49 (Q): N 121.739 121.739 120.970 0.769
RESID 49 (Q): C 179.051 179.051 176.525 2.526
RESID 49 (Q): CA 55.800 55.800 55.884 -0.084
RESID 49 (Q): H 7.917 7.917 8.389 -0.472
RESID 50 (D): N 119.121 119.121 122.881 -3.760
RESID 50 (D): C 178.335 178.335 177.835 0.500
RESID 50 (D): CA 59.300 59.300 58.066 1.234
RESID 50 (D): H 7.597 7.597 8.872 -1.275
RESID 51 (A): N 116.624 116.624 121.805 -5.181
RESID 51 (A): C 181.587 181.587 179.660 1.927
RESID 51 (A): CA 57.700 57.700 55.196 2.504
RESID 51 (A): H 7.560 7.560 8.475 -0.915
RESID 52 (E): N 118.931 118.931 118.884 0.047
RESID 52 (E): C 180.495 180.495 179.142 1.353
RESID 52 (E): CA 58.900 58.900 59.117 -0.217
RESID 52 (E): H 8.511 8.511 8.398 0.113
RESID 53 (I): N 120.400 120.400 120.051 0.349
RESID 53 (I): CA 59.000 59.000 65.145 -6.145
RESID 53 (I): H 7.905 7.905 8.192 -0.287
RESID 54 (A): C 181.477 181.477 179.189 2.288
RESID 54 (A): CA 55.600 55.600 55.441 0.159
RESID 55 (R): N 118.315 118.315 119.244 -0.929
RESID 55 (R): C 179.468 179.468 178.489 0.979
RESID 55 (R): CA 59.100 59.100 59.046 0.054
RESID 55 (R): H 7.448 7.448 8.026 -0.578
RESID 56 (L): N 120.310 120.310 121.295 -0.985
RESID 56 (L): C 179.984 179.984 178.692 1.292
RESID 56 (L): CA 58.000 58.000 57.888 0.112
RESID 56 (L): H 7.672 7.672 8.269 -0.597
RESID 57 (M): N 115.780 115.780 116.601 -0.821
RESID 57 (M): C 179.083 179.083 178.902 0.181
RESID 57 (M): H 8.354 8.354 8.489 -0.135
RESID 58 (E): N 117.826 117.826 119.903 -2.077
RESID 58 (E): C 179.161 179.161 178.050 1.111
RESID 58 (E): CA 59.300 59.300 58.522 0.778
RESID 58 (E): CB 31.100 31.100 29.076 2.025
RESID 58 (E): H 7.620 7.620 7.837 -0.217
RESID 59 (D): N 117.801 117.801 120.262 -2.461
RESID 59 (D): CA 57.200 57.200 57.098 0.102
RESID 59 (D): H 8.693 8.693 7.909 0.784
RESID 60 (L): N 117.370 117.370 117.959 -0.589
RESID 60 (L): C 179.216 179.216 177.337 1.879
RESID 60 (L): CA 56.200 56.200 56.525 -0.325
RESID 60 (L): H 8.159 8.159 7.551 0.608
RESID 61 (D): N 117.835 117.835 118.892 -1.057
RESID 61 (D): C 178.473 178.473 176.757 1.716
RESID 61 (D): CA 52.800 52.800 55.146 -2.346
RESID 61 (D): CB 39.100 39.100 39.824 -0.724
RESID 61 (D): H 7.559 7.559 7.523 0.036
RESID 62 (R): N 125.783 125.783 123.478 2.305
RESID 62 (R): C 178.519 178.519 177.415 1.104
RESID 62 (R): CA 58.500 58.500 58.503 -0.003
RESID 62 (R): CB 30.200 30.200 29.937 0.263
RESID 62 (R): H 7.839 7.839 8.473 -0.634
RESID 63 (N): N 112.348 112.348 116.435 -4.087
RESID 63 (N): C 175.597 175.597 174.367 1.230
RESID 63 (N): CA 51.900 51.900 52.594 -0.694
RESID 63 (N): CB 36.700 36.700 38.605 -1.905
RESID 63 (N): H 7.899 7.899 8.202 -0.303
RESID 64 (K): N 114.407 114.407 118.307 -3.900
RESID 64 (K): C 176.731 176.731 175.218 1.513
RESID 64 (K): CA 59.500 59.500 57.376 2.124
RESID 64 (K): H 7.485 7.485 7.799 -0.314
RESID 65 (D): N 117.880 117.880 120.402 -2.522
RESID 65 (D): C 177.981 177.981 176.389 1.592
RESID 65 (D): CA 52.900 52.900 54.087 -1.187
RESID 65 (D): H 8.184 8.184 9.165 -0.981
RESID 66 (Q): N 114.037 114.037 114.353 -0.316
RESID 66 (Q): C 175.374 175.374 174.779 0.595
RESID 66 (Q): CA 57.900 57.900 58.007 -0.107
RESID 66 (Q): CB 26.200 26.200 25.979 0.221
RESID 66 (Q): H 9.917 9.917 9.174 0.743
RESID 67 (E): N 117.611 117.611 118.327 -0.716
RESID 67 (E): C 176.826 176.826 175.766 1.060
RESID 67 (E): CA 54.000 54.000 54.925 -0.925
RESID 67 (E): CB 33.100 33.100 31.084 2.016
RESID 67 (E): H 7.800 7.800 8.472 -0.672
RESID 68 (V): N 126.064 126.064 125.977 0.087
RESID 68 (V): C 177.398 177.398 175.634 1.764
RESID 68 (V): CA 61.100 61.100 63.695 -2.595
RESID 68 (V): CB 33.300 33.300 31.431 1.869
RESID 68 (V): H 9.656 9.656 8.264 1.392
RESID 69 (N): N 127.002 127.002 126.364 0.638
RESID 69 (N): C 175.438 175.438 175.724 -0.286
RESID 69 (N): CA 51.200 51.200 51.689 -0.489
RESID 69 (N): H 9.036 9.036 9.579 -0.543
RESID 70 (F): N 119.437 119.437 119.475 -0.038
RESID 70 (F): C 177.652 177.652 177.366 0.286
RESID 70 (F): CA 63.300 63.300 61.933 1.367
RESID 70 (F): H 9.055 9.055 9.206 -0.151
RESID 71 (Q): N 117.576 117.576 117.418 0.158
RESID 71 (Q): C 180.488 180.488 178.183 2.305
RESID 71 (Q): CA 60.100 60.100 59.620 0.480
RESID 71 (Q): CB 27.900 27.900 28.221 -0.321
RESID 71 (Q): H 8.273 8.273 8.816 -0.543
RESID 72 (E): N 119.971 119.971 119.663 0.308
RESID 72 (E): C 179.001 179.001 179.027 -0.026
RESID 72 (E): CA 58.700 58.700 59.634 -0.934
RESID 72 (E): H 8.631 8.631 7.610 1.021
RESID 73 (Y): N 120.475 120.475 121.309 -0.834
RESID 73 (Y): C 180.040 180.040 177.320 2.720
RESID 73 (Y): H 7.721 7.721 8.136 -0.415
RESID 74 (V): N 119.604 119.604 118.589 1.015
RESID 74 (V): C 177.821 177.821 177.808 0.013
RESID 74 (V): CA 60.200 60.200 67.151 -6.951
RESID 74 (V): CB 33.800 33.800 30.829 2.971
RESID 74 (V): H 8.147 8.147 8.197 -0.050
RESID 75 (T): N 124.638 124.638 116.011 8.627
RESID 75 (T): C 179.971 179.971 176.651 3.320
RESID 75 (T): CA 60.600 60.600 66.725 -6.125
RESID 75 (T): H 7.714 7.714 7.379 0.335
RESID 76 (F): N 116.963 116.963 122.908 -5.945
RESID 76 (F): C 177.695 177.695 176.431 1.264
RESID 76 (F): CA 60.000 60.000 60.327 -0.327
RESID 76 (F): H 7.864 7.864 7.244 0.620
RESID 77 (L): N 117.568 117.568 119.156 -1.588
RESID 77 (L): C 180.668 180.668 178.718 1.950
RESID 77 (L): CA 57.800 57.800 57.356 0.444
RESID 77 (L): H 7.913 7.913 7.807 0.106
RESID 78 (G): N 104.257 104.257 106.160 -1.903
RESID 78 (G): C 176.062 176.062 175.290 0.772
RESID 78 (G): CA 47.600 47.600 47.033 0.566
RESID 78 (G): H 8.057 8.057 8.323 -0.266
RESID 79 (A): N 124.122 124.122 124.874 -0.752
RESID 79 (A): C 182.313 182.313 179.610 2.703
RESID 79 (A): CA 55.100 55.100 54.771 0.329
RESID 79 (A): H 7.804 7.804 7.442 0.362
RESID 80 (L): N 117.976 117.976 118.776 -0.800
RESID 80 (L): C 178.389 178.389 179.078 -0.689
RESID 80 (L): CA 57.400 57.400 57.492 -0.092
RESID 80 (L): H 8.045 8.045 7.593 0.452
RESID 81 (A): N 121.199 121.199 122.008 -0.809
RESID 81 (A): C 181.617 181.617 179.759 1.858
RESID 81 (A): CA 55.300 55.300 55.082 0.218
RESID 81 (A): H 8.152 8.152 7.729 0.423
RESID 82 (L): N 117.392 117.392 118.840 -1.448
RESID 82 (L): C 180.828 180.828 179.253 1.575
RESID 82 (L): CA 58.800 58.800 57.984 0.816
RESID 82 (L): H 7.238 7.238 7.904 -0.666
RESID 83 (I): N 124.342 124.342 119.410 4.932
RESID 83 (I): C 177.495 177.495 178.242 -0.747
RESID 83 (I): CA 60.500 60.500 65.413 -4.913
RESID 83 (I): H 8.726 8.726 7.686 1.040
RESID 84 (Y): N 120.026 120.026 118.232 1.794
RESID 84 (Y): C 177.236 177.236 178.132 -0.896
RESID 84 (Y): CA 56.900 56.900 61.784 -4.884
RESID 84 (Y): H 8.241 8.241 8.067 0.174
RESID 85 (N): N 117.125 117.125 117.073 0.052
RESID 85 (N): C 175.508 175.508 178.330 -2.822
RESID 85 (N): CA 56.600 56.600 55.503 1.097
RESID 85 (N): H 7.681 7.681 7.825 -0.144
RESID 86 (E): N 119.756 119.756 120.535 -0.779
RESID 86 (E): C 177.821 177.821 178.740 -0.919
RESID 86 (E): H 8.790 8.790 8.393 0.397
RESID 87 (A): N 112.780 112.780 121.147 -8.367
RESID 87 (A): H 8.241 8.241 7.552 0.689
RESID 88 (L): N 118.627 118.627 117.341 1.286
RESID 88 (L): CA 57.900 57.900 54.730 3.171
RESID 88 (L): H 8.384 8.384 7.456 0.928
RESID 89 (K): N 118.552 118.552 120.646 -2.094
RESID 89 (K): C 177.332 177.332 177.111 0.221
RESID 89 (K): CA 56.900 56.900 57.101 -0.201
RESID 89 (K): H 7.854 7.854 7.506 0.348
N HA C CA CB H
RESID 4 (P): ----- ----- 2.049 0.644 ----- -----
RESID 5 (L): 1.349 ----- 0.720 0.470 ----- 1.228
RESID 6 (D): 1.014 ----- 3.202 0.307 ----- -0.036
RESID 7 (Q): -0.917 ----- 1.556 0.560 ----- -0.098
RESID 8 (A): 0.338 ----- ----- 0.223 ----- -0.116
RESID 9 (I): ----- ----- 0.862 2.103 ----- -----
RESID 10 (G): -3.128 ----- 1.697 0.012 ----- -0.370
RESID 11 (L): 1.698 ----- -0.264 0.383 ----- -0.047
RESID 12 (L): 2.696 ----- 3.077 0.742 ----- 0.283
RESID 13 (V): 1.012 ----- -0.195 1.206 ----- -0.051
RESID 14 (A): -0.164 ----- -3.781 0.432 ----- 0.413
RESID 15 (I): 0.357 ----- -0.597 0.049 ----- 0.922
RESID 16 (F): -3.212 ----- ----- ----- ----- -1.022
RESID 17 (H): ----- ----- 1.714 -1.504 0.864 -----
RESID 18 (K): 2.148 ----- 3.458 0.576 7.704 1.282
RESID 19 (Y): 5.011 ----- 3.470 -2.686 ----- 1.405
RESID 20 (S): 4.443 ----- 2.974 -1.914 -0.453 0.171
RESID 21 (G): -2.885 ----- 0.273 0.640 ----- -0.660
RESID 22 (R): 2.201 ----- 1.115 1.132 -0.148 -0.906
RESID 23 (E): 0.632 ----- -0.038 -1.920 1.328 1.032
RESID 24 (G): 4.097 ----- 0.549 1.656 ----- 1.121
RESID 25 (D): 5.373 ----- 0.692 1.298 ----- -0.377
RESID 26 (K): -0.443 ----- ----- 0.509 6.013 0.344
RESID 27 (H): -0.625 ----- 1.080 -0.780 -1.422 0.311
RESID 28 (T): -5.648 ----- 1.194 -1.056 ----- -0.308
RESID 29 (L): -1.117 ----- 4.495 1.337 -2.261 0.161
RESID 30 (S): 11.978 ----- 1.751 0.576 ----- -0.226
RESID 31 (K): -1.561 ----- ----- -0.315 ----- 0.838
RESID 32 (K): ----- ----- 2.774 0.666 ----- -----
RESID 33 (E): -0.135 ----- 0.667 -0.387 ----- -0.016
RESID 34 (L): -3.355 ----- 1.347 0.117 ----- -0.633
RESID 35 (K): -2.800 ----- ----- 0.715 0.248 -0.480
RESID 36 (E): -0.556 ----- -0.481 0.978 -0.416 0.364
RESID 37 (L): 0.350 ----- -1.783 1.753 1.030 0.234
RESID 38 (I): -0.055 ----- 0.239 0.104 ----- 0.201
RESID 39 (Q): -2.144 ----- 2.965 1.423 ----- 0.420
RESID 40 (K): -3.992 ----- 2.762 -0.144 ----- 0.658
RESID 41 (E): -4.862 ----- 1.314 -0.857 ----- 0.008
RESID 42 (L): -2.742 ----- 2.187 -0.653 ----- 0.002
RESID 43 (T): 3.852 ----- 4.077 1.589 ----- 1.173
RESID 44 (I): -4.479 ----- 0.572 0.642 0.420 0.171
RESID 45 (G): -0.643 ----- 0.145 0.217 ----- -1.019
RESID 46 (S): -1.596 ----- 1.306 0.082 ----- -0.116
RESID 47 (K): -0.178 ----- 2.611 0.221 -0.314 0.060
RESID 48 (L): -1.213 ----- 1.459 0.734 ----- -0.127
RESID 49 (Q): 0.769 ----- 2.526 -0.084 ----- -0.472
RESID 50 (D): -3.760 ----- 0.500 1.234 ----- -1.275
RESID 51 (A): -5.181 ----- 1.927 2.504 ----- -0.915
RESID 52 (E): 0.047 ----- 1.353 -0.217 ----- 0.113
RESID 53 (I): 0.349 ----- ----- -6.145 ----- -0.287
RESID 54 (A): ----- ----- 2.288 0.159 ----- -----
RESID 55 (R): -0.929 ----- 0.979 0.054 ----- -0.578
RESID 56 (L): -0.985 ----- 1.292 0.112 ----- -0.597
RESID 57 (M): -0.821 ----- 0.181 ----- ----- -0.135
RESID 58 (E): -2.077 ----- 1.111 0.778 2.025 -0.217
RESID 59 (D): -2.461 ----- ----- 0.102 ----- 0.784
RESID 60 (L): -0.589 ----- 1.879 -0.325 ----- 0.608
RESID 61 (D): -1.057 ----- 1.716 -2.346 -0.724 0.036
RESID 62 (R): 2.305 ----- 1.104 -0.003 0.263 -0.634
RESID 63 (N): -4.087 ----- 1.230 -0.694 -1.905 -0.303
RESID 64 (K): -3.900 ----- 1.513 2.124 ----- -0.314
RESID 65 (D): -2.522 ----- 1.592 -1.187 ----- -0.981
RESID 66 (Q): -0.316 ----- 0.595 -0.107 0.221 0.743
RESID 67 (E): -0.716 ----- 1.060 -0.925 2.016 -0.672
RESID 68 (V): 0.087 ----- 1.764 -2.595 1.869 1.392
RESID 69 (N): 0.638 ----- -0.286 -0.489 ----- -0.543
RESID 70 (F): -0.038 ----- 0.286 1.367 ----- -0.151
RESID 71 (Q): 0.158 ----- 2.305 0.480 -0.321 -0.543
RESID 72 (E): 0.308 ----- -0.026 -0.934 ----- 1.021
RESID 73 (Y): -0.834 ----- 2.720 ----- ----- -0.415
RESID 74 (V): 1.015 ----- 0.013 -6.951 2.971 -0.050
RESID 75 (T): 8.627 ----- 3.320 -6.125 ----- 0.335
RESID 76 (F): -5.945 ----- 1.264 -0.327 ----- 0.620
RESID 77 (L): -1.588 ----- 1.950 0.444 ----- 0.106
RESID 78 (G): -1.903 ----- 0.772 0.566 ----- -0.266
RESID 79 (A): -0.752 ----- 2.703 0.329 ----- 0.362
RESID 80 (L): -0.800 ----- -0.689 -0.092 ----- 0.452
RESID 81 (A): -0.809 ----- 1.858 0.218 ----- 0.423
RESID 82 (L): -1.448 ----- 1.575 0.816 ----- -0.666
RESID 83 (I): 4.932 ----- -0.747 -4.913 ----- 1.040
RESID 84 (Y): 1.794 ----- -0.896 -4.884 ----- 0.174
RESID 85 (N): 0.052 ----- -2.822 1.097 ----- -0.144
RESID 86 (E): -0.779 ----- -0.919 ----- ----- 0.397
RESID 87 (A): -8.367 ----- ----- ----- ----- 0.689
RESID 88 (L): 1.286 ----- ----- 3.171 ----- 0.928
RESID 89 (K): -2.094 ----- 0.221 -0.201 ----- 0.348
DATA CS_STAT_INFO N RMS: 3.176 ppm Count: 92 Average Difference: 0.381 +/- 3.170 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.840 ppm Count: 79 Average Difference: -1.145 +/- 1.450 ppm
DATA CS_STAT_INFO CA RMS: 1.801 ppm Count: 88 Average Difference: 0.181 +/- 1.802 ppm
DATA CS_STAT_INFO CB RMS: 2.448 ppm Count: 22 Average Difference: -0.864 +/- 2.344 ppm
DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 92 Average Difference: -0.119 +/- 0.615 ppm
############################################################################
For conformer 19:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 117.594 1.033
RESID 3 (S): H 8.384 8.384 8.575 -0.191
RESID 4 (P): C 180.814 180.814 178.702 2.112
RESID 4 (P): CA 66.500 66.500 65.723 0.777
RESID 5 (L): N 119.501 119.501 118.850 0.651
RESID 5 (L): C 179.272 179.272 178.473 0.799
RESID 5 (L): CA 58.600 58.600 58.569 0.031
RESID 5 (L): H 9.386 9.386 8.105 1.281
RESID 6 (D): N 119.191 119.191 118.590 0.601
RESID 6 (D): C 182.313 182.313 179.022 3.291
RESID 6 (D): CA 58.000 58.000 57.746 0.254
RESID 6 (D): H 7.912 7.912 8.445 -0.533
RESID 7 (Q): N 117.979 117.979 118.720 -0.741
RESID 7 (Q): C 179.998 179.998 178.535 1.463
RESID 7 (Q): CA 58.900 58.900 58.593 0.307
RESID 7 (Q): H 8.065 8.065 8.346 -0.281
RESID 8 (A): N 124.008 124.008 123.502 0.506
RESID 8 (A): CA 55.500 55.500 55.255 0.245
RESID 8 (A): H 8.159 8.159 8.258 -0.099
RESID 9 (I): C 179.258 179.258 178.421 0.837
RESID 9 (I): CA 64.900 64.900 63.035 1.865
RESID 10 (G): N 105.447 105.447 108.060 -2.613
RESID 10 (G): C 177.984 177.984 176.208 1.776
RESID 10 (G): CA 47.300 47.300 47.201 0.099
RESID 10 (G): H 8.062 8.062 8.510 -0.448
RESID 11 (L): N 124.755 124.755 122.948 1.807
RESID 11 (L): C 178.346 178.346 178.488 -0.142
RESID 11 (L): CA 58.000 58.000 57.835 0.165
RESID 11 (L): H 8.067 8.067 7.885 0.182
RESID 12 (L): N 121.609 121.609 119.270 2.339
RESID 12 (L): C 182.560 182.560 179.588 2.972
RESID 12 (L): CA 59.000 59.000 58.288 0.712
RESID 12 (L): H 7.997 7.997 8.023 -0.026
RESID 13 (V): N 119.951 119.951 119.084 0.867
RESID 13 (V): C 178.016 178.016 177.737 0.279
RESID 13 (V): CA 67.100 67.100 66.820 0.280
RESID 13 (V): H 8.087 8.087 8.200 -0.113
RESID 14 (A): N 122.867 122.867 122.728 0.139
RESID 14 (A): C 175.380 175.380 179.923 -4.543
RESID 14 (A): CA 55.600 55.600 55.203 0.397
RESID 14 (A): H 8.363 8.363 7.921 0.442
RESID 15 (I): N 118.496 118.496 118.671 -0.175
RESID 15 (I): C 178.058 178.058 177.790 0.268
RESID 15 (I): CA 64.800 64.800 65.012 -0.212
RESID 15 (I): H 8.787 8.787 7.916 0.871
RESID 16 (F): N 119.259 119.259 120.946 -1.687
RESID 16 (F): H 7.171 7.171 7.886 -0.715
RESID 17 (H): C 178.660 178.660 177.319 1.341
RESID 17 (H): CA 54.800 54.800 56.331 -1.531
RESID 17 (H): CB 30.000 30.000 29.331 0.669
RESID 18 (K): N 122.924 122.924 120.608 2.316
RESID 18 (K): C 180.221 180.221 177.101 3.120
RESID 18 (K): CA 58.800 58.800 58.590 0.210
RESID 18 (K): CB 40.200 40.200 32.312 7.888
RESID 18 (K): H 8.880 8.880 7.402 1.478
RESID 19 (Y): N 120.227 120.227 115.603 4.624
RESID 19 (Y): C 178.435 178.435 175.205 3.230
RESID 19 (Y): CA 55.300 55.300 58.715 -3.416
RESID 19 (Y): H 8.879 8.879 7.519 1.360
RESID 20 (S): N 119.760 119.760 115.265 4.495
RESID 20 (S): C 178.376 178.376 175.271 3.105
RESID 20 (S): CA 56.900 56.900 59.315 -2.415
RESID 20 (S): CB 61.700 61.700 62.324 -0.624
RESID 20 (S): H 7.557 7.557 7.464 0.093
RESID 21 (G): N 111.202 111.202 114.465 -3.263
RESID 21 (G): C 174.862 174.862 174.482 0.380
RESID 21 (G): CA 45.600 45.600 44.899 0.701
RESID 21 (G): H 7.696 7.696 8.325 -0.629
RESID 22 (R): N 122.200 122.200 119.558 2.642
RESID 22 (R): C 178.336 178.336 176.282 2.054
RESID 22 (R): CA 59.500 59.500 57.549 1.951
RESID 22 (R): CB 30.500 30.500 31.167 -0.667
RESID 22 (R): H 7.311 7.311 8.676 -1.365
RESID 23 (E): N 115.984 115.984 115.550 0.434
RESID 23 (E): C 177.129 177.129 176.089 1.040
RESID 23 (E): CA 54.300 54.300 55.403 -1.103
RESID 23 (E): CB 33.200 33.200 32.198 1.002
RESID 23 (E): H 9.488 9.488 8.156 1.332
RESID 24 (G): N 114.031 114.031 110.652 3.379
RESID 24 (G): C 174.499 174.499 173.748 0.751
RESID 24 (G): CA 45.900 45.900 46.026 -0.126
RESID 24 (G): H 9.048 9.048 8.649 0.399
RESID 25 (D): N 125.634 125.634 121.431 4.203
RESID 25 (D): C 177.998 177.998 174.735 3.263
RESID 25 (D): CA 55.000 55.000 53.293 1.707
RESID 25 (D): H 8.249 8.249 8.088 0.161
RESID 26 (K): N 121.469 121.469 118.608 2.861
RESID 26 (K): CA 57.600 57.600 56.411 1.189
RESID 26 (K): CB 37.800 37.800 33.577 4.223
RESID 26 (K): H 9.043 9.043 8.512 0.531
RESID 27 (H): N 112.780 112.780 116.276 -3.496
RESID 27 (H): C 175.067 175.067 173.998 1.069
RESID 27 (H): CA 55.300 55.300 57.474 -2.174
RESID 27 (H): CB 30.300 30.300 31.225 -0.925
RESID 27 (H): H 8.241 8.241 8.452 -0.211
RESID 28 (T): N 106.447 106.447 110.315 -3.868
RESID 28 (T): C 174.469 174.469 172.807 1.662
RESID 28 (T): CA 60.000 60.000 60.389 -0.389
RESID 28 (T): H 7.248 7.248 7.462 -0.214
RESID 29 (L): N 125.037 125.037 122.229 2.808
RESID 29 (L): C 180.751 180.751 175.787 4.964
RESID 29 (L): CA 55.200 55.200 53.431 1.768
RESID 29 (L): CB 41.800 41.800 45.053 -3.253
RESID 29 (L): H 9.421 9.421 9.050 0.371
RESID 30 (S): N 131.373 131.373 119.780 11.593
RESID 30 (S): C 177.946 177.946 176.100 1.846
RESID 30 (S): CA 57.900 57.900 57.920 -0.020
RESID 30 (S): H 9.312 9.312 9.499 -0.187
RESID 31 (K): N 117.689 117.689 120.416 -2.727
RESID 31 (K): CA 57.800 57.800 58.623 -0.823
RESID 31 (K): H 9.659 9.659 8.736 0.923
RESID 32 (K): C 180.677 180.677 177.827 2.850
RESID 32 (K): CA 59.800 59.800 59.179 0.621
RESID 33 (E): N 120.336 120.336 120.623 -0.287
RESID 33 (E): C 179.654 179.654 178.975 0.679
RESID 33 (E): CA 59.300 59.300 59.579 -0.279
RESID 33 (E): H 7.608 7.608 7.733 -0.125
RESID 34 (L): N 117.303 117.303 120.859 -3.556
RESID 34 (L): C 179.420 179.420 178.143 1.277
RESID 34 (L): CA 58.200 58.200 58.313 -0.113
RESID 34 (L): H 7.659 7.659 8.217 -0.558
RESID 35 (K): N 116.520 116.520 119.101 -2.581
RESID 35 (K): CA 60.700 60.700 60.108 0.592
RESID 35 (K): CB 32.000 32.000 31.704 0.296
RESID 35 (K): H 7.731 7.731 8.176 -0.445
RESID 36 (E): N 118.365 118.365 118.972 -0.607
RESID 36 (E): C 177.868 177.868 178.376 -0.508
RESID 36 (E): CA 59.700 59.700 58.893 0.807
RESID 36 (E): CB 29.300 29.300 29.748 -0.448
RESID 36 (E): H 7.871 7.871 7.489 0.382
RESID 37 (L): N 121.068 121.068 120.067 1.001
RESID 37 (L): C 176.731 176.731 178.305 -1.574
RESID 37 (L): CA 59.500 59.500 57.498 2.002
RESID 37 (L): CB 42.700 42.700 41.869 0.831
RESID 37 (L): H 7.513 7.513 7.416 0.097
RESID 38 (I): N 117.867 117.867 118.205 -0.338
RESID 38 (I): C 178.658 178.658 178.374 0.284
RESID 38 (I): CA 65.300 65.300 65.147 0.153
RESID 38 (I): H 8.206 8.206 7.965 0.241
RESID 39 (Q): N 114.147 114.147 115.924 -1.777
RESID 39 (Q): C 180.003 180.003 176.550 3.453
RESID 39 (Q): CA 59.500 59.500 57.426 2.074
RESID 39 (Q): H 8.238 8.238 7.863 0.375
RESID 40 (K): N 115.051 115.051 118.770 -3.719
RESID 40 (K): C 180.483 180.483 177.468 3.015
RESID 40 (K): CA 57.500 57.500 57.514 -0.014
RESID 40 (K): H 8.298 8.298 7.616 0.682
RESID 41 (E): N 112.448 112.448 117.431 -4.983
RESID 41 (E): C 178.252 178.252 176.912 1.340
RESID 41 (E): CA 55.700 55.700 56.508 -0.808
RESID 41 (E): H 8.328 8.328 8.296 0.032
RESID 42 (L): N 118.693 118.693 121.535 -2.842
RESID 42 (L): C 179.377 179.377 177.079 2.298
RESID 42 (L): CA 53.300 53.300 54.013 -0.713
RESID 42 (L): H 7.361 7.361 7.347 0.014
RESID 43 (T): N 125.535 125.535 121.154 4.381
RESID 43 (T): C 180.403 180.403 176.220 4.183
RESID 43 (T): CA 67.300 67.300 66.426 0.874
RESID 43 (T): H 9.926 9.926 8.610 1.316
RESID 44 (I): N 116.467 116.467 120.951 -4.484
RESID 44 (I): C 178.107 178.107 177.888 0.219
RESID 44 (I): CA 62.400 62.400 61.536 0.864
RESID 44 (I): CB 38.300 38.300 37.827 0.473
RESID 44 (I): H 8.214 8.214 7.920 0.294
RESID 45 (G): N 108.241 108.241 108.767 -0.526
RESID 45 (G): C 176.355 176.355 176.073 0.282
RESID 45 (G): CA 47.400 47.400 47.241 0.159
RESID 45 (G): H 7.750 7.750 8.780 -1.030
RESID 46 (S): N 113.635 113.635 115.057 -1.422
RESID 46 (S): C 176.007 176.007 174.786 1.221
RESID 46 (S): CA 60.100 60.100 59.554 0.546
RESID 46 (S): H 7.847 7.847 8.079 -0.232
RESID 47 (K): N 119.437 119.437 119.683 -0.246
RESID 47 (K): C 178.100 178.100 175.737 2.363
RESID 47 (K): CA 56.000 56.000 56.046 -0.046
RESID 47 (K): CB 33.400 33.400 33.736 -0.336
RESID 47 (K): H 7.709 7.709 7.752 -0.043
RESID 48 (L): N 120.169 120.169 120.927 -0.758
RESID 48 (L): C 178.009 178.009 176.545 1.464
RESID 48 (L): CA 55.000 55.000 54.084 0.916
RESID 48 (L): H 7.139 7.139 7.273 -0.134
RESID 49 (Q): N 121.739 121.739 119.574 2.165
RESID 49 (Q): C 179.051 179.051 176.664 2.387
RESID 49 (Q): CA 55.800 55.800 55.502 0.298
RESID 49 (Q): H 7.917 7.917 8.257 -0.340
RESID 50 (D): N 119.121 119.121 123.957 -4.836
RESID 50 (D): C 178.335 178.335 177.711 0.624
RESID 50 (D): CA 59.300 59.300 57.958 1.342
RESID 50 (D): H 7.597 7.597 8.967 -1.370
RESID 51 (A): N 116.624 116.624 121.901 -5.277
RESID 51 (A): C 181.587 181.587 179.718 1.869
RESID 51 (A): CA 57.700 57.700 55.190 2.510
RESID 51 (A): H 7.560 7.560 8.493 -0.933
RESID 52 (E): N 118.931 118.931 118.979 -0.048
RESID 52 (E): C 180.495 180.495 179.124 1.371
RESID 52 (E): CA 58.900 58.900 59.069 -0.169
RESID 52 (E): H 8.511 8.511 8.350 0.161
RESID 53 (I): N 120.400 120.400 120.261 0.139
RESID 53 (I): CA 59.000 59.000 65.172 -6.173
RESID 53 (I): H 7.905 7.905 8.324 -0.419
RESID 54 (A): C 181.477 181.477 179.237 2.240
RESID 54 (A): CA 55.600 55.600 55.337 0.263
RESID 55 (R): N 118.315 118.315 119.277 -0.962
RESID 55 (R): C 179.468 179.468 178.459 1.009
RESID 55 (R): CA 59.100 59.100 59.020 0.080
RESID 55 (R): H 7.448 7.448 7.968 -0.520
RESID 56 (L): N 120.310 120.310 121.200 -0.890
RESID 56 (L): C 179.984 179.984 178.790 1.194
RESID 56 (L): CA 58.000 58.000 58.007 -0.007
RESID 56 (L): H 7.672 7.672 8.312 -0.640
RESID 57 (M): N 115.780 115.780 116.306 -0.526
RESID 57 (M): C 179.083 179.083 179.095 -0.012
RESID 57 (M): H 8.354 8.354 8.409 -0.055
RESID 58 (E): N 117.826 117.826 121.222 -3.396
RESID 58 (E): C 179.161 179.161 178.067 1.094
RESID 58 (E): CA 59.300 59.300 58.451 0.849
RESID 58 (E): CB 31.100 31.100 29.266 1.834
RESID 58 (E): H 7.620 7.620 8.063 -0.443
RESID 59 (D): N 117.801 117.801 120.517 -2.716
RESID 59 (D): CA 57.200 57.200 56.629 0.571
RESID 59 (D): H 8.693 8.693 8.031 0.662
RESID 60 (L): N 117.370 117.370 118.610 -1.240
RESID 60 (L): C 179.216 179.216 176.515 2.701
RESID 60 (L): CA 56.200 56.200 57.165 -0.965
RESID 60 (L): H 8.159 8.159 7.726 0.433
RESID 61 (D): N 117.835 117.835 115.998 1.837
RESID 61 (D): C 178.473 178.473 175.805 2.668
RESID 61 (D): CA 52.800 52.800 54.779 -1.979
RESID 61 (D): CB 39.100 39.100 42.012 -2.912
RESID 61 (D): H 7.559 7.559 7.464 0.095
RESID 62 (R): N 125.783 125.783 122.702 3.081
RESID 62 (R): C 178.519 178.519 177.343 1.176
RESID 62 (R): CA 58.500 58.500 55.662 2.838
RESID 62 (R): CB 30.200 30.200 31.551 -1.351
RESID 62 (R): H 7.839 7.839 9.487 -1.648
RESID 63 (N): N 112.348 112.348 118.134 -5.786
RESID 63 (N): C 175.597 175.597 175.191 0.406
RESID 63 (N): CA 51.900 51.900 53.794 -1.894
RESID 63 (N): CB 36.700 36.700 39.422 -2.722
RESID 63 (N): H 7.899 7.899 8.058 -0.159
RESID 64 (K): N 114.407 114.407 118.343 -3.936
RESID 64 (K): C 176.731 176.731 175.231 1.500
RESID 64 (K): CA 59.500 59.500 57.213 2.287
RESID 64 (K): H 7.485 7.485 8.563 -1.078
RESID 65 (D): N 117.880 117.880 119.033 -1.153
RESID 65 (D): C 177.981 177.981 176.393 1.588
RESID 65 (D): CA 52.900 52.900 53.954 -1.054
RESID 65 (D): H 8.184 8.184 8.371 -0.187
RESID 66 (Q): N 114.037 114.037 114.137 -0.100
RESID 66 (Q): C 175.374 175.374 174.615 0.759
RESID 66 (Q): CA 57.900 57.900 57.967 -0.067
RESID 66 (Q): CB 26.200 26.200 26.998 -0.798
RESID 66 (Q): H 9.917 9.917 8.659 1.258
RESID 67 (E): N 117.611 117.611 118.763 -1.152
RESID 67 (E): C 176.826 176.826 175.664 1.162
RESID 67 (E): CA 54.000 54.000 55.233 -1.234
RESID 67 (E): CB 33.100 33.100 31.385 1.715
RESID 67 (E): H 7.800 7.800 8.469 -0.669
RESID 68 (V): N 126.064 126.064 125.610 0.454
RESID 68 (V): C 177.398 177.398 175.736 1.662
RESID 68 (V): CA 61.100 61.100 63.804 -2.704
RESID 68 (V): CB 33.300 33.300 32.136 1.164
RESID 68 (V): H 9.656 9.656 8.604 1.052
RESID 69 (N): N 127.002 127.002 125.925 1.077
RESID 69 (N): C 175.438 175.438 175.823 -0.385
RESID 69 (N): CA 51.200 51.200 51.778 -0.578
RESID 69 (N): H 9.036 9.036 9.536 -0.500
RESID 70 (F): N 119.437 119.437 119.880 -0.443
RESID 70 (F): C 177.652 177.652 177.293 0.359
RESID 70 (F): CA 63.300 63.300 61.923 1.377
RESID 70 (F): H 9.055 9.055 9.288 -0.233
RESID 71 (Q): N 117.576 117.576 117.406 0.170
RESID 71 (Q): C 180.488 180.488 178.341 2.147
RESID 71 (Q): CA 60.100 60.100 59.689 0.411
RESID 71 (Q): CB 27.900 27.900 28.113 -0.213
RESID 71 (Q): H 8.273 8.273 8.772 -0.499
RESID 72 (E): N 119.971 119.971 119.902 0.069
RESID 72 (E): C 179.001 179.001 179.062 -0.061
RESID 72 (E): CA 58.700 58.700 59.263 -0.563
RESID 72 (E): H 8.631 8.631 7.702 0.929
RESID 73 (Y): N 120.475 120.475 121.232 -0.757
RESID 73 (Y): C 180.040 180.040 177.239 2.801
RESID 73 (Y): H 7.721 7.721 8.070 -0.349
RESID 74 (V): N 119.604 119.604 118.428 1.176
RESID 74 (V): C 177.821 177.821 177.751 0.070
RESID 74 (V): CA 60.200 60.200 66.433 -6.233
RESID 74 (V): CB 33.800 33.800 31.145 2.655
RESID 74 (V): H 8.147 8.147 8.361 -0.214
RESID 75 (T): N 124.638 124.638 116.383 8.255
RESID 75 (T): C 179.971 179.971 176.300 3.671
RESID 75 (T): CA 60.600 60.600 66.366 -5.766
RESID 75 (T): H 7.714 7.714 7.569 0.145
RESID 76 (F): N 116.963 116.963 122.986 -6.023
RESID 76 (F): C 177.695 177.695 176.405 1.290
RESID 76 (F): CA 60.000 60.000 60.368 -0.368
RESID 76 (F): H 7.864 7.864 7.230 0.634
RESID 77 (L): N 117.568 117.568 118.874 -1.306
RESID 77 (L): C 180.668 180.668 178.715 1.953
RESID 77 (L): CA 57.800 57.800 57.226 0.574
RESID 77 (L): H 7.913 7.913 7.541 0.372
RESID 78 (G): N 104.257 104.257 106.326 -2.069
RESID 78 (G): C 176.062 176.062 175.333 0.729
RESID 78 (G): CA 47.600 47.600 47.035 0.565
RESID 78 (G): H 8.057 8.057 8.350 -0.293
RESID 79 (A): N 124.122 124.122 124.840 -0.718
RESID 79 (A): C 182.313 182.313 179.531 2.782
RESID 79 (A): CA 55.100 55.100 54.689 0.411
RESID 79 (A): H 7.804 7.804 7.504 0.300
RESID 80 (L): N 117.976 117.976 119.031 -1.055
RESID 80 (L): C 178.389 178.389 179.080 -0.691
RESID 80 (L): CA 57.400 57.400 57.547 -0.147
RESID 80 (L): H 8.045 8.045 7.553 0.492
RESID 81 (A): N 121.199 121.199 121.907 -0.708
RESID 81 (A): C 181.617 181.617 179.657 1.960
RESID 81 (A): CA 55.300 55.300 55.084 0.216
RESID 81 (A): H 8.152 8.152 7.879 0.273
RESID 82 (L): N 117.392 117.392 119.659 -2.267
RESID 82 (L): C 180.828 180.828 179.086 1.742
RESID 82 (L): CA 58.800 58.800 57.944 0.856
RESID 82 (L): H 7.238 7.238 7.662 -0.424
RESID 83 (I): N 124.342 124.342 119.187 5.155
RESID 83 (I): C 177.495 177.495 178.419 -0.924
RESID 83 (I): CA 60.500 60.500 65.623 -5.123
RESID 83 (I): H 8.726 8.726 7.822 0.904
RESID 84 (Y): N 120.026 120.026 119.457 0.569
RESID 84 (Y): C 177.236 177.236 177.576 -0.340
RESID 84 (Y): CA 56.900 56.900 62.239 -5.339
RESID 84 (Y): H 8.241 8.241 8.120 0.121
RESID 85 (N): N 117.125 117.125 115.956 1.169
RESID 85 (N): C 175.508 175.508 178.331 -2.823
RESID 85 (N): CA 56.600 56.600 55.468 1.132
RESID 85 (N): H 7.681 7.681 8.049 -0.368
RESID 86 (E): N 119.756 119.756 120.757 -1.001
RESID 86 (E): C 177.821 177.821 178.693 -0.872
RESID 86 (E): H 8.790 8.790 8.599 0.191
RESID 87 (A): N 112.780 112.780 120.688 -7.908
RESID 87 (A): H 8.241 8.241 7.568 0.673
RESID 88 (L): N 118.627 118.627 117.711 0.916
RESID 88 (L): CA 57.900 57.900 54.514 3.386
RESID 88 (L): H 8.384 8.384 7.551 0.833
RESID 89 (K): N 118.552 118.552 121.072 -2.520
RESID 89 (K): C 177.332 177.332 176.963 0.369
RESID 89 (K): CA 56.900 56.900 57.398 -0.498
RESID 89 (K): H 7.854 7.854 7.691 0.163
N HA C CA CB H
RESID 4 (P): ----- ----- 2.112 0.777 ----- -----
RESID 5 (L): 0.651 ----- 0.799 0.031 ----- 1.281
RESID 6 (D): 0.601 ----- 3.291 0.254 ----- -0.533
RESID 7 (Q): -0.741 ----- 1.463 0.307 ----- -0.281
RESID 8 (A): 0.506 ----- ----- 0.245 ----- -0.099
RESID 9 (I): ----- ----- 0.837 1.865 ----- -----
RESID 10 (G): -2.613 ----- 1.776 0.099 ----- -0.448
RESID 11 (L): 1.807 ----- -0.142 0.165 ----- 0.182
RESID 12 (L): 2.339 ----- 2.972 0.712 ----- -0.026
RESID 13 (V): 0.867 ----- 0.279 0.280 ----- -0.113
RESID 14 (A): 0.139 ----- -4.543 0.397 ----- 0.442
RESID 15 (I): -0.175 ----- 0.268 -0.212 ----- 0.871
RESID 16 (F): -1.687 ----- ----- ----- ----- -0.715
RESID 17 (H): ----- ----- 1.341 -1.531 0.669 -----
RESID 18 (K): 2.316 ----- 3.120 0.210 7.888 1.478
RESID 19 (Y): 4.624 ----- 3.230 -3.416 ----- 1.360
RESID 20 (S): 4.495 ----- 3.105 -2.415 -0.624 0.093
RESID 21 (G): -3.263 ----- 0.380 0.701 ----- -0.629
RESID 22 (R): 2.642 ----- 2.054 1.951 -0.667 -1.365
RESID 23 (E): 0.434 ----- 1.040 -1.103 1.002 1.332
RESID 24 (G): 3.379 ----- 0.751 -0.126 ----- 0.399
RESID 25 (D): 4.203 ----- 3.263 1.707 ----- 0.161
RESID 26 (K): 2.861 ----- ----- 1.189 4.223 0.531
RESID 27 (H): -3.496 ----- 1.069 -2.174 -0.925 -0.211
RESID 28 (T): -3.868 ----- 1.662 -0.389 ----- -0.214
RESID 29 (L): 2.808 ----- 4.964 1.768 -3.253 0.371
RESID 30 (S): 11.593 ----- 1.846 -0.020 ----- -0.187
RESID 31 (K): -2.727 ----- ----- -0.823 ----- 0.923
RESID 32 (K): ----- ----- 2.850 0.621 ----- -----
RESID 33 (E): -0.287 ----- 0.679 -0.279 ----- -0.125
RESID 34 (L): -3.556 ----- 1.277 -0.113 ----- -0.558
RESID 35 (K): -2.581 ----- ----- 0.592 0.296 -0.445
RESID 36 (E): -0.607 ----- -0.508 0.807 -0.448 0.382
RESID 37 (L): 1.001 ----- -1.574 2.002 0.831 0.097
RESID 38 (I): -0.338 ----- 0.284 0.153 ----- 0.241
RESID 39 (Q): -1.777 ----- 3.453 2.074 ----- 0.375
RESID 40 (K): -3.719 ----- 3.015 -0.014 ----- 0.682
RESID 41 (E): -4.983 ----- 1.340 -0.808 ----- 0.032
RESID 42 (L): -2.842 ----- 2.298 -0.713 ----- 0.014
RESID 43 (T): 4.381 ----- 4.183 0.874 ----- 1.316
RESID 44 (I): -4.484 ----- 0.219 0.864 0.473 0.294
RESID 45 (G): -0.526 ----- 0.282 0.159 ----- -1.030
RESID 46 (S): -1.422 ----- 1.221 0.546 ----- -0.232
RESID 47 (K): -0.246 ----- 2.363 -0.046 -0.336 -0.043
RESID 48 (L): -0.758 ----- 1.464 0.916 ----- -0.134
RESID 49 (Q): 2.165 ----- 2.387 0.298 ----- -0.340
RESID 50 (D): -4.836 ----- 0.624 1.342 ----- -1.370
RESID 51 (A): -5.277 ----- 1.869 2.510 ----- -0.933
RESID 52 (E): -0.048 ----- 1.371 -0.169 ----- 0.161
RESID 53 (I): 0.139 ----- ----- -6.173 ----- -0.419
RESID 54 (A): ----- ----- 2.240 0.263 ----- -----
RESID 55 (R): -0.962 ----- 1.009 0.080 ----- -0.520
RESID 56 (L): -0.890 ----- 1.194 -0.007 ----- -0.640
RESID 57 (M): -0.526 ----- -0.012 ----- ----- -0.055
RESID 58 (E): -3.396 ----- 1.094 0.849 1.834 -0.443
RESID 59 (D): -2.716 ----- ----- 0.571 ----- 0.662
RESID 60 (L): -1.240 ----- 2.701 -0.965 ----- 0.433
RESID 61 (D): 1.837 ----- 2.668 -1.979 -2.912 0.095
RESID 62 (R): 3.081 ----- 1.176 2.838 -1.351 -1.648
RESID 63 (N): -5.786 ----- 0.406 -1.894 -2.722 -0.159
RESID 64 (K): -3.936 ----- 1.500 2.287 ----- -1.078
RESID 65 (D): -1.153 ----- 1.588 -1.054 ----- -0.187
RESID 66 (Q): -0.100 ----- 0.759 -0.067 -0.798 1.258
RESID 67 (E): -1.152 ----- 1.162 -1.234 1.715 -0.669
RESID 68 (V): 0.454 ----- 1.662 -2.704 1.164 1.052
RESID 69 (N): 1.077 ----- -0.385 -0.578 ----- -0.500
RESID 70 (F): -0.443 ----- 0.359 1.377 ----- -0.233
RESID 71 (Q): 0.170 ----- 2.147 0.411 -0.213 -0.499
RESID 72 (E): 0.069 ----- -0.061 -0.563 ----- 0.929
RESID 73 (Y): -0.757 ----- 2.801 ----- ----- -0.349
RESID 74 (V): 1.176 ----- 0.070 -6.233 2.655 -0.214
RESID 75 (T): 8.255 ----- 3.671 -5.766 ----- 0.145
RESID 76 (F): -6.023 ----- 1.290 -0.368 ----- 0.634
RESID 77 (L): -1.306 ----- 1.953 0.574 ----- 0.372
RESID 78 (G): -2.069 ----- 0.729 0.565 ----- -0.293
RESID 79 (A): -0.718 ----- 2.782 0.411 ----- 0.300
RESID 80 (L): -1.055 ----- -0.691 -0.147 ----- 0.492
RESID 81 (A): -0.708 ----- 1.960 0.216 ----- 0.273
RESID 82 (L): -2.267 ----- 1.742 0.856 ----- -0.424
RESID 83 (I): 5.155 ----- -0.924 -5.123 ----- 0.904
RESID 84 (Y): 0.569 ----- -0.340 -5.339 ----- 0.121
RESID 85 (N): 1.169 ----- -2.823 1.132 ----- -0.368
RESID 86 (E): -1.001 ----- -0.872 ----- ----- 0.191
RESID 87 (A): -7.908 ----- ----- ----- ----- 0.673
RESID 88 (L): 0.916 ----- ----- 3.386 ----- 0.833
RESID 89 (K): -2.520 ----- 0.369 -0.498 ----- 0.163
DATA CS_STAT_INFO N RMS: 3.153 ppm Count: 92 Average Difference: 0.373 +/- 3.148 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.959 ppm Count: 79 Average Difference: -1.254 +/- 1.515 ppm
DATA CS_STAT_INFO CA RMS: 1.883 ppm Count: 88 Average Difference: 0.180 +/- 1.885 ppm
DATA CS_STAT_INFO CB RMS: 2.414 ppm Count: 22 Average Difference: -0.386 +/- 2.439 ppm
DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 92 Average Difference: -0.073 +/- 0.638 ppm
############################################################################
For conformer 20:
Atom Original Corrected SPARTA Difference
RESID 3 (S): N 118.627 118.627 116.819 1.808
RESID 3 (S): H 8.384 8.384 8.554 -0.170
RESID 4 (P): C 180.814 180.814 178.785 2.029
RESID 4 (P): CA 66.500 66.500 65.913 0.587
RESID 5 (L): N 119.501 119.501 118.468 1.033
RESID 5 (L): C 179.272 179.272 178.406 0.866
RESID 5 (L): CA 58.600 58.600 58.227 0.373
RESID 5 (L): H 9.386 9.386 8.079 1.307
RESID 6 (D): N 119.191 119.191 118.251 0.940
RESID 6 (D): C 182.313 182.313 179.114 3.199
RESID 6 (D): CA 58.000 58.000 57.716 0.284
RESID 6 (D): H 7.912 7.912 8.422 -0.510
RESID 7 (Q): N 117.979 117.979 118.772 -0.793
RESID 7 (Q): C 179.998 179.998 178.465 1.533
RESID 7 (Q): CA 58.900 58.900 58.525 0.375
RESID 7 (Q): H 8.065 8.065 8.450 -0.385
RESID 8 (A): N 124.008 124.008 123.215 0.793
RESID 8 (A): CA 55.500 55.500 55.196 0.304
RESID 8 (A): H 8.159 8.159 7.846 0.313
RESID 9 (I): C 179.258 179.258 178.402 0.856
RESID 9 (I): CA 64.900 64.900 63.077 1.823
RESID 10 (G): N 105.447 105.447 108.171 -2.724
RESID 10 (G): C 177.984 177.984 176.265 1.719
RESID 10 (G): CA 47.300 47.300 47.200 0.100
RESID 10 (G): H 8.062 8.062 8.519 -0.457
RESID 11 (L): N 124.755 124.755 123.156 1.599
RESID 11 (L): C 178.346 178.346 178.512 -0.166
RESID 11 (L): CA 58.000 58.000 57.788 0.212
RESID 11 (L): H 8.067 8.067 7.961 0.106
RESID 12 (L): N 121.609 121.609 119.373 2.236
RESID 12 (L): C 182.560 182.560 179.547 3.013
RESID 12 (L): CA 59.000 59.000 58.436 0.564
RESID 12 (L): H 7.997 7.997 8.017 -0.020
RESID 13 (V): N 119.951 119.951 118.678 1.273
RESID 13 (V): C 178.016 178.016 177.899 0.117
RESID 13 (V): CA 67.100 67.100 66.787 0.313
RESID 13 (V): H 8.087 8.087 8.153 -0.066
RESID 14 (A): N 122.867 122.867 123.014 -0.147
RESID 14 (A): C 175.380 175.380 179.480 -4.100
RESID 14 (A): CA 55.600 55.600 55.320 0.280
RESID 14 (A): H 8.363 8.363 7.838 0.525
RESID 15 (I): N 118.496 118.496 118.311 0.185
RESID 15 (I): C 178.058 178.058 177.814 0.244
RESID 15 (I): CA 64.800 64.800 64.881 -0.081
RESID 15 (I): H 8.787 8.787 7.931 0.856
RESID 16 (F): N 119.259 119.259 120.793 -1.534
RESID 16 (F): H 7.171 7.171 7.960 -0.789
RESID 17 (H): C 178.660 178.660 177.028 1.632
RESID 17 (H): CA 54.800 54.800 56.096 -1.296
RESID 17 (H): CB 30.000 30.000 29.147 0.853
RESID 18 (K): N 122.924 122.924 120.986 1.938
RESID 18 (K): C 180.221 180.221 176.934 3.287
RESID 18 (K): CA 58.800 58.800 58.391 0.409
RESID 18 (K): CB 40.200 40.200 32.534 7.666
RESID 18 (K): H 8.880 8.880 7.520 1.360
RESID 19 (Y): N 120.227 120.227 115.669 4.558
RESID 19 (Y): C 178.435 178.435 175.220 3.215
RESID 19 (Y): CA 55.300 55.300 58.831 -3.531
RESID 19 (Y): H 8.879 8.879 7.503 1.376
RESID 20 (S): N 119.760 119.760 114.916 4.844
RESID 20 (S): C 178.376 178.376 175.537 2.839
RESID 20 (S): CA 56.900 56.900 59.179 -2.279
RESID 20 (S): CB 61.700 61.700 62.540 -0.840
RESID 20 (S): H 7.557 7.557 7.411 0.146
RESID 21 (G): N 111.202 111.202 115.134 -3.932
RESID 21 (G): C 174.862 174.862 174.015 0.847
RESID 21 (G): CA 45.600 45.600 44.927 0.673
RESID 21 (G): H 7.696 7.696 8.446 -0.750
RESID 22 (R): N 122.200 122.200 120.443 1.757
RESID 22 (R): C 178.336 178.336 175.415 2.921
RESID 22 (R): CA 59.500 59.500 57.051 2.449
RESID 22 (R): CB 30.500 30.500 31.762 -1.262
RESID 22 (R): H 7.311 7.311 8.595 -1.284
RESID 23 (E): N 115.984 115.984 116.385 -0.401
RESID 23 (E): C 177.129 177.129 175.591 1.538
RESID 23 (E): CA 54.300 54.300 55.777 -1.477
RESID 23 (E): CB 33.200 33.200 32.410 0.790
RESID 23 (E): H 9.488 9.488 8.374 1.114
RESID 24 (G): N 114.031 114.031 113.962 0.069
RESID 24 (G): C 174.499 174.499 173.462 1.037
RESID 24 (G): CA 45.900 45.900 45.489 0.412
RESID 24 (G): H 9.048 9.048 8.684 0.364
RESID 25 (D): N 125.634 125.634 120.768 4.866
RESID 25 (D): C 177.998 177.998 174.901 3.097
RESID 25 (D): CA 55.000 55.000 53.505 1.495
RESID 25 (D): H 8.249 8.249 7.787 0.462
RESID 26 (K): N 121.469 121.469 118.482 2.987
RESID 26 (K): CA 57.600 57.600 56.329 1.271
RESID 26 (K): CB 37.800 37.800 33.570 4.230
RESID 26 (K): H 9.043 9.043 8.539 0.504
RESID 27 (H): N 112.780 112.780 115.827 -3.047
RESID 27 (H): C 175.067 175.067 174.083 0.984
RESID 27 (H): CA 55.300 55.300 56.760 -1.460
RESID 27 (H): CB 30.300 30.300 30.933 -0.634
RESID 27 (H): H 8.241 8.241 8.620 -0.379
RESID 28 (T): N 106.447 106.447 110.729 -4.282
RESID 28 (T): C 174.469 174.469 172.770 1.699
RESID 28 (T): CA 60.000 60.000 60.535 -0.535
RESID 28 (T): H 7.248 7.248 7.455 -0.207
RESID 29 (L): N 125.037 125.037 122.498 2.539
RESID 29 (L): C 180.751 180.751 176.322 4.429
RESID 29 (L): CA 55.200 55.200 53.588 1.612
RESID 29 (L): CB 41.800 41.800 44.629 -2.829
RESID 29 (L): H 9.421 9.421 9.035 0.386
RESID 30 (S): N 131.373 131.373 120.089 11.284
RESID 30 (S): C 177.946 177.946 175.936 2.010
RESID 30 (S): CA 57.900 57.900 57.764 0.136
RESID 30 (S): H 9.312 9.312 9.409 -0.097
RESID 31 (K): N 117.689 117.689 118.273 -0.584
RESID 31 (K): CA 57.800 57.800 57.118 0.682
RESID 31 (K): H 9.659 9.659 8.812 0.847
RESID 32 (K): C 180.677 180.677 177.793 2.884
RESID 32 (K): CA 59.800 59.800 58.149 1.651
RESID 33 (E): N 120.336 120.336 120.916 -0.580
RESID 33 (E): C 179.654 179.654 178.921 0.733
RESID 33 (E): CA 59.300 59.300 59.852 -0.552
RESID 33 (E): H 7.608 7.608 7.835 -0.227
RESID 34 (L): N 117.303 117.303 120.543 -3.240
RESID 34 (L): C 179.420 179.420 177.980 1.440
RESID 34 (L): CA 58.200 58.200 58.184 0.016
RESID 34 (L): H 7.659 7.659 8.033 -0.374
RESID 35 (K): N 116.520 116.520 119.384 -2.864
RESID 35 (K): CA 60.700 60.700 59.910 0.790
RESID 35 (K): CB 32.000 32.000 31.737 0.263
RESID 35 (K): H 7.731 7.731 8.217 -0.486
RESID 36 (E): N 118.365 118.365 118.858 -0.493
RESID 36 (E): C 177.868 177.868 178.732 -0.864
RESID 36 (E): CA 59.700 59.700 59.030 0.670
RESID 36 (E): CB 29.300 29.300 29.765 -0.465
RESID 36 (E): H 7.871 7.871 7.670 0.201
RESID 37 (L): N 121.068 121.068 120.994 0.074
RESID 37 (L): C 176.731 176.731 178.545 -1.814
RESID 37 (L): CA 59.500 59.500 57.756 1.744
RESID 37 (L): CB 42.700 42.700 41.643 1.057
RESID 37 (L): H 7.513 7.513 7.443 0.070
RESID 38 (I): N 117.867 117.867 118.134 -0.267
RESID 38 (I): C 178.658 178.658 178.352 0.306
RESID 38 (I): CA 65.300 65.300 65.169 0.131
RESID 38 (I): H 8.206 8.206 8.038 0.168
RESID 39 (Q): N 114.147 114.147 116.161 -2.014
RESID 39 (Q): C 180.003 180.003 177.207 2.796
RESID 39 (Q): CA 59.500 59.500 58.114 1.386
RESID 39 (Q): H 8.238 8.238 7.922 0.316
RESID 40 (K): N 115.051 115.051 118.966 -3.915
RESID 40 (K): C 180.483 180.483 177.777 2.706
RESID 40 (K): CA 57.500 57.500 57.779 -0.279
RESID 40 (K): H 8.298 8.298 7.543 0.755
RESID 41 (E): N 112.448 112.448 117.473 -5.025
RESID 41 (E): C 178.252 178.252 176.956 1.296
RESID 41 (E): CA 55.700 55.700 56.837 -1.137
RESID 41 (E): H 8.328 8.328 8.292 0.036
RESID 42 (L): N 118.693 118.693 121.543 -2.850
RESID 42 (L): C 179.377 179.377 177.213 2.164
RESID 42 (L): CA 53.300 53.300 54.123 -0.823
RESID 42 (L): H 7.361 7.361 7.349 0.012
RESID 43 (T): N 125.535 125.535 122.389 3.146
RESID 43 (T): C 180.403 180.403 176.503 3.900
RESID 43 (T): CA 67.300 67.300 65.870 1.430
RESID 43 (T): H 9.926 9.926 8.790 1.136
RESID 44 (I): N 116.467 116.467 121.029 -4.562
RESID 44 (I): C 178.107 178.107 177.538 0.569
RESID 44 (I): CA 62.400 62.400 61.834 0.566
RESID 44 (I): CB 38.300 38.300 37.816 0.484
RESID 44 (I): H 8.214 8.214 8.138 0.076
RESID 45 (G): N 108.241 108.241 108.267 -0.026
RESID 45 (G): C 176.355 176.355 176.377 -0.022
RESID 45 (G): CA 47.400 47.400 47.177 0.223
RESID 45 (G): H 7.750 7.750 8.811 -1.061
RESID 46 (S): N 113.635 113.635 115.738 -2.103
RESID 46 (S): C 176.007 176.007 175.031 0.976
RESID 46 (S): CA 60.100 60.100 60.397 -0.297
RESID 46 (S): H 7.847 7.847 7.885 -0.038
RESID 47 (K): N 119.437 119.437 119.426 0.011
RESID 47 (K): C 178.100 178.100 175.670 2.430
RESID 47 (K): CA 56.000 56.000 55.802 0.198
RESID 47 (K): CB 33.400 33.400 33.422 -0.022
RESID 47 (K): H 7.709 7.709 7.656 0.053
RESID 48 (L): N 120.169 120.169 121.414 -1.245
RESID 48 (L): C 178.009 178.009 176.729 1.280
RESID 48 (L): CA 55.000 55.000 54.457 0.543
RESID 48 (L): H 7.139 7.139 7.247 -0.108
RESID 49 (Q): N 121.739 121.739 120.640 1.099
RESID 49 (Q): C 179.051 179.051 176.665 2.386
RESID 49 (Q): CA 55.800 55.800 56.069 -0.269
RESID 49 (Q): H 7.917 7.917 8.273 -0.356
RESID 50 (D): N 119.121 119.121 123.549 -4.428
RESID 50 (D): C 178.335 178.335 177.993 0.342
RESID 50 (D): CA 59.300 59.300 58.133 1.167
RESID 50 (D): H 7.597 7.597 8.882 -1.285
RESID 51 (A): N 116.624 116.624 122.159 -5.535
RESID 51 (A): C 181.587 181.587 179.635 1.952
RESID 51 (A): CA 57.700 57.700 54.879 2.821
RESID 51 (A): H 7.560 7.560 8.278 -0.718
RESID 52 (E): N 118.931 118.931 118.893 0.038
RESID 52 (E): C 180.495 180.495 179.100 1.395
RESID 52 (E): CA 58.900 58.900 59.071 -0.171
RESID 52 (E): H 8.511 8.511 8.317 0.194
RESID 53 (I): N 120.400 120.400 120.221 0.179
RESID 53 (I): CA 59.000 59.000 65.156 -6.156
RESID 53 (I): H 7.905 7.905 8.453 -0.548
RESID 54 (A): C 181.477 181.477 179.140 2.337
RESID 54 (A): CA 55.600 55.600 55.377 0.223
RESID 55 (R): N 118.315 118.315 119.213 -0.898
RESID 55 (R): C 179.468 179.468 178.396 1.072
RESID 55 (R): CA 59.100 59.100 58.978 0.122
RESID 55 (R): H 7.448 7.448 7.657 -0.209
RESID 56 (L): N 120.310 120.310 121.433 -1.123
RESID 56 (L): C 179.984 179.984 178.668 1.316
RESID 56 (L): CA 58.000 58.000 58.021 -0.021
RESID 56 (L): H 7.672 7.672 8.282 -0.610
RESID 57 (M): N 115.780 115.780 115.979 -0.199
RESID 57 (M): C 179.083 179.083 178.314 0.769
RESID 57 (M): H 8.354 8.354 8.485 -0.131
RESID 58 (E): N 117.826 117.826 119.549 -1.723
RESID 58 (E): C 179.161 179.161 178.100 1.061
RESID 58 (E): CA 59.300 59.300 58.535 0.764
RESID 58 (E): CB 31.100 31.100 29.268 1.832
RESID 58 (E): H 7.620 7.620 7.582 0.038
RESID 59 (D): N 117.801 117.801 121.113 -3.312
RESID 59 (D): CA 57.200 57.200 57.410 -0.210
RESID 59 (D): H 8.693 8.693 8.291 0.402
RESID 60 (L): N 117.370 117.370 118.249 -0.879
RESID 60 (L): C 179.216 179.216 177.447 1.769
RESID 60 (L): CA 56.200 56.200 57.006 -0.806
RESID 60 (L): H 8.159 8.159 8.090 0.069
RESID 61 (D): N 117.835 117.835 118.038 -0.203
RESID 61 (D): C 178.473 178.473 176.410 2.063
RESID 61 (D): CA 52.800 52.800 53.798 -0.998
RESID 61 (D): CB 39.100 39.100 39.328 -0.228
RESID 61 (D): H 7.559 7.559 8.086 -0.527
RESID 62 (R): N 125.783 125.783 123.298 2.485
RESID 62 (R): C 178.519 178.519 177.687 0.832
RESID 62 (R): CA 58.500 58.500 58.038 0.462
RESID 62 (R): CB 30.200 30.200 29.877 0.323
RESID 62 (R): H 7.839 7.839 8.467 -0.628
RESID 63 (N): N 112.348 112.348 116.956 -4.608
RESID 63 (N): C 175.597 175.597 175.207 0.390
RESID 63 (N): CA 51.900 51.900 53.494 -1.594
RESID 63 (N): CB 36.700 36.700 39.261 -2.561
RESID 63 (N): H 7.899 7.899 8.003 -0.104
RESID 64 (K): N 114.407 114.407 118.900 -4.493
RESID 64 (K): C 176.731 176.731 174.837 1.894
RESID 64 (K): CA 59.500 59.500 57.150 2.350
RESID 64 (K): H 7.485 7.485 8.471 -0.986
RESID 65 (D): N 117.880 117.880 119.119 -1.239
RESID 65 (D): C 177.981 177.981 176.470 1.511
RESID 65 (D): CA 52.900 52.900 54.240 -1.340
RESID 65 (D): H 8.184 8.184 8.250 -0.066
RESID 66 (Q): N 114.037 114.037 114.128 -0.091
RESID 66 (Q): C 175.374 175.374 174.240 1.134
RESID 66 (Q): CA 57.900 57.900 57.999 -0.099
RESID 66 (Q): CB 26.200 26.200 26.383 -0.183
RESID 66 (Q): H 9.917 9.917 8.319 1.598
RESID 67 (E): N 117.611 117.611 117.972 -0.361
RESID 67 (E): C 176.826 176.826 176.003 0.823
RESID 67 (E): CA 54.000 54.000 54.652 -0.652
RESID 67 (E): CB 33.100 33.100 30.934 2.166
RESID 67 (E): H 7.800 7.800 8.426 -0.626
RESID 68 (V): N 126.064 126.064 127.075 -1.011
RESID 68 (V): C 177.398 177.398 175.501 1.897
RESID 68 (V): CA 61.100 61.100 63.157 -2.057
RESID 68 (V): CB 33.300 33.300 31.421 1.879
RESID 68 (V): H 9.656 9.656 8.765 0.891
RESID 69 (N): N 127.002 127.002 126.283 0.719
RESID 69 (N): C 175.438 175.438 175.722 -0.284
RESID 69 (N): CA 51.200 51.200 51.516 -0.315
RESID 69 (N): H 9.036 9.036 9.634 -0.598
RESID 70 (F): N 119.437 119.437 119.563 -0.126
RESID 70 (F): C 177.652 177.652 177.411 0.241
RESID 70 (F): CA 63.300 63.300 62.524 0.776
RESID 70 (F): H 9.055 9.055 9.294 -0.239
RESID 71 (Q): N 117.576 117.576 117.187 0.389
RESID 71 (Q): C 180.488 180.488 178.357 2.131
RESID 71 (Q): CA 60.100 60.100 59.674 0.426
RESID 71 (Q): CB 27.900 27.900 28.205 -0.305
RESID 71 (Q): H 8.273 8.273 8.317 -0.044
RESID 72 (E): N 119.971 119.971 119.963 0.008
RESID 72 (E): C 179.001 179.001 179.115 -0.114
RESID 72 (E): CA 58.700 58.700 59.753 -1.053
RESID 72 (E): H 8.631 8.631 7.847 0.784
RESID 73 (Y): N 120.475 120.475 121.087 -0.612
RESID 73 (Y): C 180.040 180.040 177.317 2.723
RESID 73 (Y): H 7.721 7.721 8.202 -0.481
RESID 74 (V): N 119.604 119.604 118.943 0.661
RESID 74 (V): C 177.821 177.821 177.937 -0.116
RESID 74 (V): CA 60.200 60.200 66.635 -6.435
RESID 74 (V): CB 33.800 33.800 31.042 2.758
RESID 74 (V): H 8.147 8.147 8.137 0.010
RESID 75 (T): N 124.638 124.638 117.417 7.221
RESID 75 (T): C 179.971 179.971 176.498 3.473
RESID 75 (T): CA 60.600 60.600 66.473 -5.873
RESID 75 (T): H 7.714 7.714 7.547 0.167
RESID 76 (F): N 116.963 116.963 123.026 -6.063
RESID 76 (F): C 177.695 177.695 176.550 1.145
RESID 76 (F): CA 60.000 60.000 60.885 -0.885
RESID 76 (F): H 7.864 7.864 7.425 0.439
RESID 77 (L): N 117.568 117.568 118.352 -0.784
RESID 77 (L): C 180.668 180.668 178.952 1.716
RESID 77 (L): CA 57.800 57.800 57.361 0.439
RESID 77 (L): H 7.913 7.913 7.673 0.240
RESID 78 (G): N 104.257 104.257 106.571 -2.314
RESID 78 (G): C 176.062 176.062 175.361 0.701
RESID 78 (G): CA 47.600 47.600 47.031 0.569
RESID 78 (G): H 8.057 8.057 8.359 -0.302
RESID 79 (A): N 124.122 124.122 124.895 -0.773
RESID 79 (A): C 182.313 182.313 179.600 2.713
RESID 79 (A): CA 55.100 55.100 54.797 0.303
RESID 79 (A): H 7.804 7.804 7.731 0.073
RESID 80 (L): N 117.976 117.976 119.084 -1.108
RESID 80 (L): C 178.389 178.389 179.049 -0.660
RESID 80 (L): CA 57.400 57.400 57.671 -0.271
RESID 80 (L): H 8.045 8.045 7.538 0.507
RESID 81 (A): N 121.199 121.199 121.951 -0.752
RESID 81 (A): C 181.617 181.617 179.755 1.862
RESID 81 (A): CA 55.300 55.300 55.102 0.198
RESID 81 (A): H 8.152 8.152 7.861 0.291
RESID 82 (L): N 117.392 117.392 119.583 -2.191
RESID 82 (L): C 180.828 180.828 179.063 1.765
RESID 82 (L): CA 58.800 58.800 57.948 0.852
RESID 82 (L): H 7.238 7.238 7.779 -0.541
RESID 83 (I): N 124.342 124.342 119.580 4.762
RESID 83 (I): C 177.495 177.495 178.231 -0.736
RESID 83 (I): CA 60.500 60.500 65.601 -5.101
RESID 83 (I): H 8.726 8.726 7.934 0.792
RESID 84 (Y): N 120.026 120.026 118.101 1.925
RESID 84 (Y): C 177.236 177.236 178.142 -0.906
RESID 84 (Y): CA 56.900 56.900 62.210 -5.310
RESID 84 (Y): H 8.241 8.241 8.355 -0.114
RESID 85 (N): N 117.125 117.125 116.842 0.283
RESID 85 (N): C 175.508 175.508 177.687 -2.179
RESID 85 (N): CA 56.600 56.600 55.957 0.643
RESID 85 (N): H 7.681 7.681 8.054 -0.373
RESID 86 (E): N 119.756 119.756 119.797 -0.041
RESID 86 (E): C 177.821 177.821 178.534 -0.713
RESID 86 (E): H 8.790 8.790 8.492 0.298
RESID 87 (A): N 112.780 112.780 120.899 -8.119
RESID 87 (A): H 8.241 8.241 7.611 0.630
RESID 88 (L): N 118.627 118.627 116.256 2.371
RESID 88 (L): CA 57.900 57.900 56.062 1.838
RESID 88 (L): H 8.384 8.384 7.230 1.154
RESID 89 (K): N 118.552 118.552 118.853 -0.301
RESID 89 (K): C 177.332 177.332 177.618 -0.286
RESID 89 (K): CA 56.900 56.900 56.989 -0.089
RESID 89 (K): H 7.854 7.854 7.412 0.442
N HA C CA CB H
RESID 4 (P): ----- ----- 2.029 0.587 ----- -----
RESID 5 (L): 1.033 ----- 0.866 0.373 ----- 1.307
RESID 6 (D): 0.940 ----- 3.199 0.284 ----- -0.510
RESID 7 (Q): -0.793 ----- 1.533 0.375 ----- -0.385
RESID 8 (A): 0.793 ----- ----- 0.304 ----- 0.313
RESID 9 (I): ----- ----- 0.856 1.823 ----- -----
RESID 10 (G): -2.724 ----- 1.719 0.100 ----- -0.457
RESID 11 (L): 1.599 ----- -0.166 0.212 ----- 0.106
RESID 12 (L): 2.236 ----- 3.013 0.564 ----- -0.020
RESID 13 (V): 1.273 ----- 0.117 0.313 ----- -0.066
RESID 14 (A): -0.147 ----- -4.100 0.280 ----- 0.525
RESID 15 (I): 0.185 ----- 0.244 -0.081 ----- 0.856
RESID 16 (F): -1.534 ----- ----- ----- ----- -0.789
RESID 17 (H): ----- ----- 1.632 -1.296 0.853 -----
RESID 18 (K): 1.938 ----- 3.287 0.409 7.666 1.360
RESID 19 (Y): 4.558 ----- 3.215 -3.531 ----- 1.376
RESID 20 (S): 4.844 ----- 2.839 -2.279 -0.840 0.146
RESID 21 (G): -3.932 ----- 0.847 0.673 ----- -0.750
RESID 22 (R): 1.757 ----- 2.921 2.449 -1.262 -1.284
RESID 23 (E): -0.401 ----- 1.538 -1.477 0.790 1.114
RESID 24 (G): 0.069 ----- 1.037 0.412 ----- 0.364
RESID 25 (D): 4.866 ----- 3.097 1.495 ----- 0.462
RESID 26 (K): 2.987 ----- ----- 1.271 4.230 0.504
RESID 27 (H): -3.047 ----- 0.984 -1.460 -0.634 -0.379
RESID 28 (T): -4.282 ----- 1.699 -0.535 ----- -0.207
RESID 29 (L): 2.539 ----- 4.429 1.612 -2.829 0.386
RESID 30 (S): 11.284 ----- 2.010 0.136 ----- -0.097
RESID 31 (K): -0.584 ----- ----- 0.682 ----- 0.847
RESID 32 (K): ----- ----- 2.884 1.651 ----- -----
RESID 33 (E): -0.580 ----- 0.733 -0.552 ----- -0.227
RESID 34 (L): -3.240 ----- 1.440 0.016 ----- -0.374
RESID 35 (K): -2.864 ----- ----- 0.790 0.263 -0.486
RESID 36 (E): -0.493 ----- -0.864 0.670 -0.465 0.201
RESID 37 (L): 0.074 ----- -1.814 1.744 1.057 0.070
RESID 38 (I): -0.267 ----- 0.306 0.131 ----- 0.168
RESID 39 (Q): -2.014 ----- 2.796 1.386 ----- 0.316
RESID 40 (K): -3.915 ----- 2.706 -0.279 ----- 0.755
RESID 41 (E): -5.025 ----- 1.296 -1.137 ----- 0.036
RESID 42 (L): -2.850 ----- 2.164 -0.823 ----- 0.012
RESID 43 (T): 3.146 ----- 3.900 1.430 ----- 1.136
RESID 44 (I): -4.562 ----- 0.569 0.566 0.484 0.076
RESID 45 (G): -0.026 ----- -0.022 0.223 ----- -1.061
RESID 46 (S): -2.103 ----- 0.976 -0.297 ----- -0.038
RESID 47 (K): 0.011 ----- 2.430 0.198 -0.022 0.053
RESID 48 (L): -1.245 ----- 1.280 0.543 ----- -0.108
RESID 49 (Q): 1.099 ----- 2.386 -0.269 ----- -0.356
RESID 50 (D): -4.428 ----- 0.342 1.167 ----- -1.285
RESID 51 (A): -5.535 ----- 1.952 2.821 ----- -0.718
RESID 52 (E): 0.038 ----- 1.395 -0.171 ----- 0.194
RESID 53 (I): 0.179 ----- ----- -6.156 ----- -0.548
RESID 54 (A): ----- ----- 2.337 0.223 ----- -----
RESID 55 (R): -0.898 ----- 1.072 0.122 ----- -0.209
RESID 56 (L): -1.123 ----- 1.316 -0.021 ----- -0.610
RESID 57 (M): -0.199 ----- 0.769 ----- ----- -0.131
RESID 58 (E): -1.723 ----- 1.061 0.764 1.832 0.038
RESID 59 (D): -3.312 ----- ----- -0.210 ----- 0.402
RESID 60 (L): -0.879 ----- 1.769 -0.806 ----- 0.069
RESID 61 (D): -0.203 ----- 2.063 -0.998 -0.228 -0.527
RESID 62 (R): 2.485 ----- 0.832 0.462 0.323 -0.628
RESID 63 (N): -4.608 ----- 0.390 -1.594 -2.561 -0.104
RESID 64 (K): -4.493 ----- 1.894 2.350 ----- -0.986
RESID 65 (D): -1.239 ----- 1.511 -1.340 ----- -0.066
RESID 66 (Q): -0.091 ----- 1.134 -0.099 -0.183 1.598
RESID 67 (E): -0.361 ----- 0.823 -0.652 2.166 -0.626
RESID 68 (V): -1.011 ----- 1.897 -2.057 1.879 0.891
RESID 69 (N): 0.719 ----- -0.284 -0.315 ----- -0.598
RESID 70 (F): -0.126 ----- 0.241 0.776 ----- -0.239
RESID 71 (Q): 0.389 ----- 2.131 0.426 -0.305 -0.044
RESID 72 (E): 0.008 ----- -0.114 -1.053 ----- 0.784
RESID 73 (Y): -0.612 ----- 2.723 ----- ----- -0.481
RESID 74 (V): 0.661 ----- -0.116 -6.435 2.758 0.010
RESID 75 (T): 7.221 ----- 3.473 -5.873 ----- 0.167
RESID 76 (F): -6.063 ----- 1.145 -0.885 ----- 0.439
RESID 77 (L): -0.784 ----- 1.716 0.439 ----- 0.240
RESID 78 (G): -2.314 ----- 0.701 0.569 ----- -0.302
RESID 79 (A): -0.773 ----- 2.713 0.303 ----- 0.073
RESID 80 (L): -1.108 ----- -0.660 -0.271 ----- 0.507
RESID 81 (A): -0.752 ----- 1.862 0.198 ----- 0.291
RESID 82 (L): -2.191 ----- 1.765 0.852 ----- -0.541
RESID 83 (I): 4.762 ----- -0.736 -5.101 ----- 0.792
RESID 84 (Y): 1.925 ----- -0.906 -5.310 ----- -0.114
RESID 85 (N): 0.283 ----- -2.179 0.643 ----- -0.373
RESID 86 (E): -0.041 ----- -0.713 ----- ----- 0.298
RESID 87 (A): -8.119 ----- ----- ----- ----- 0.630
RESID 88 (L): 2.371 ----- ----- 1.838 ----- 1.154
RESID 89 (K): -0.301 ----- -0.286 -0.089 ----- 0.442
DATA CS_STAT_INFO N RMS: 3.015 ppm Count: 92 Average Difference: 0.361 +/- 3.010 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 1.888 ppm Count: 79 Average Difference: -1.225 +/- 1.445 ppm
DATA CS_STAT_INFO CA RMS: 1.782 ppm Count: 88 Average Difference: 0.198 +/- 1.781 ppm
DATA CS_STAT_INFO CB RMS: 2.300 ppm Count: 22 Average Difference: -0.681 +/- 2.249 ppm
DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 92 Average Difference: -0.091 +/- 0.610 ppm