For BMRB entry 19600:
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For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.633 -0.399
RESID 2 (P): CA 63.216 63.216 62.804 0.412
RESID 2 (P): CB 32.566 32.566 30.377 2.189
RESID 3 (R): N 122.101 122.101 117.876 4.225
RESID 3 (R): HA 4.051 4.051 4.731 -0.680
RESID 3 (R): CA 56.508 56.508 55.955 0.553
RESID 3 (R): CB 30.742 30.742 31.309 -0.567
RESID 3 (R): H 8.377 8.377 8.120 0.257
RESID 4 (K): N 123.421 123.421 122.616 0.805
RESID 4 (K): HA 4.020 4.020 4.342 -0.322
RESID 4 (K): CA 56.582 56.582 57.238 -0.656
RESID 4 (K): CB 33.202 33.202 33.197 0.006
RESID 4 (K): H 8.278 8.278 8.792 -0.514
RESID 5 (N): N 120.133 120.133 116.044 4.089
RESID 5 (N): HA 4.420 4.420 4.756 -0.336
RESID 5 (N): CA 53.372 53.372 53.596 -0.224
RESID 5 (N): CB 38.896 38.896 39.263 -0.367
RESID 5 (N): H 8.318 8.318 8.525 -0.207
RESID 6 (R): N 121.990 121.990 115.320 6.670
RESID 6 (R): HA 4.039 4.039 4.363 -0.324
RESID 6 (R): CA 56.539 56.539 56.121 0.418
RESID 6 (R): CB 30.729 30.729 30.486 0.243
RESID 6 (R): H 8.185 8.185 7.805 0.380
RESID 7 (R): N 122.520 122.520 122.301 0.219
RESID 7 (R): HA 4.010 4.010 4.561 -0.551
RESID 7 (R): CA 56.473 56.473 56.178 0.295
RESID 7 (R): CB 30.901 30.901 31.929 -1.028
RESID 7 (R): H 8.237 8.237 8.275 -0.038
RESID 8 (E): N 121.543 121.543 117.424 4.119
RESID 8 (E): HA 4.019 4.019 4.261 -0.242
RESID 8 (E): CA 56.546 56.546 55.579 0.967
RESID 8 (E): CB 30.559 30.559 30.842 -0.283
RESID 8 (E): H 7.971 7.971 8.262 -0.291
RESID 9 (R): N 122.730 122.730 120.303 2.427
RESID 9 (R): HA 4.151 4.151 4.033 0.118
RESID 9 (R): CA 56.395 56.395 58.174 -1.779
RESID 9 (R): CB 30.953 30.953 30.519 0.434
RESID 9 (R): H 8.290 8.290 8.642 -0.352
RESID 10 (T): N 116.410 116.410 106.311 10.099
RESID 10 (T): HA 4.073 4.073 4.431 -0.358
RESID 10 (T): CA 62.073 62.073 61.196 0.877
RESID 10 (T): CB 70.102 70.102 70.373 -0.271
RESID 10 (T): H 8.132 8.132 7.485 0.647
RESID 11 (T): N 117.607 117.607 112.325 5.282
RESID 11 (T): HA 4.101 4.101 4.106 -0.005
RESID 11 (T): CA 61.581 61.581 65.022 -3.441
RESID 11 (T): CB 70.193 70.193 69.028 1.165
RESID 11 (T): H 7.868 7.868 8.240 -0.372
RESID 12 (Y): N 122.200 122.200 113.312 8.888
RESID 12 (Y): HA 4.598 4.598 4.925 -0.327
RESID 12 (Y): CA 57.101 57.101 55.856 1.245
RESID 12 (Y): CB 40.517 40.517 39.458 1.059
RESID 12 (Y): H 8.053 8.053 7.253 0.800
RESID 13 (S): N 119.084 119.084 117.688 1.396
RESID 13 (S): HA 4.340 4.340 4.828 -0.488
RESID 13 (S): CA 56.906 56.906 56.725 0.181
RESID 13 (S): CB 65.860 65.860 66.075 -0.215
RESID 13 (S): H 8.976 8.976 8.345 0.631
RESID 14 (R): N 121.463 121.463 122.129 -0.666
RESID 14 (R): HA 3.750 3.750 4.334 -0.584
RESID 14 (R): CA 59.978 59.978 58.337 1.641
RESID 14 (R): CB 29.445 29.445 30.285 -0.840
RESID 14 (R): H 8.824 8.824 8.849 -0.025
RESID 15 (Q): N 117.760 117.760 118.698 -0.938
RESID 15 (Q): HA 3.817 3.817 3.907 -0.090
RESID 15 (Q): CA 59.606 59.606 60.269 -0.663
RESID 15 (Q): CB 28.230 28.230 27.703 0.527
RESID 15 (Q): H 8.341 8.341 8.667 -0.326
RESID 16 (Q): N 117.933 117.933 116.694 1.239
RESID 16 (Q): HA 3.502 3.502 3.979 -0.477
RESID 16 (Q): CA 59.533 59.533 58.722 0.811
RESID 16 (Q): CB 28.430 28.430 28.240 0.190
RESID 16 (Q): H 7.487 7.487 8.352 -0.865
RESID 17 (L): N 117.025 117.025 116.294 0.731
RESID 17 (L): HA 3.372 3.372 4.449 -1.077
RESID 17 (L): CA 57.761 57.761 55.560 2.201
RESID 17 (L): CB 41.492 41.492 42.137 -0.645
RESID 17 (L): H 8.070 8.070 7.649 0.421
RESID 18 (E): N 118.469 118.469 121.244 -2.775
RESID 18 (E): HA 3.730 3.730 4.151 -0.421
RESID 18 (E): CA 59.767 59.767 59.370 0.397
RESID 18 (E): CB 29.551 29.551 29.498 0.053
RESID 18 (E): H 7.857 7.857 7.940 -0.083
RESID 19 (I): N 121.154 121.154 118.838 2.316
RESID 19 (I): HA 3.420 3.420 3.733 -0.313
RESID 19 (I): CA 64.537 64.537 65.800 -1.263
RESID 19 (I): CB 37.691 37.691 37.564 0.127
RESID 19 (I): H 7.076 7.076 7.705 -0.629
RESID 20 (L): N 122.911 122.911 117.245 5.666
RESID 20 (L): HA 3.324 3.324 4.580 -1.256
RESID 20 (L): CA 58.717 58.717 56.740 1.977
RESID 20 (L): CB 38.562 38.562 40.200 -1.638
RESID 20 (L): H 7.600 7.600 7.311 0.289
RESID 21 (E): N 118.448 118.448 120.107 -1.659
RESID 21 (E): HA 4.012 4.012 4.147 -0.135
RESID 21 (E): CA 58.928 58.928 59.417 -0.489
RESID 21 (E): CB 29.141 29.141 29.656 -0.515
RESID 21 (E): H 8.354 8.354 8.050 0.304
RESID 22 (T): N 116.336 116.336 113.558 2.778
RESID 22 (T): HA 3.745 3.745 4.231 -0.486
RESID 22 (T): CA 67.433 67.433 65.968 1.465
RESID 22 (T): CB 68.490 68.490 69.540 -1.050
RESID 22 (T): H 7.703 7.703 8.495 -0.792
RESID 23 (L): N 123.532 123.532 123.130 0.402
RESID 23 (L): HA 4.199 4.199 4.131 0.068
RESID 23 (L): CA 58.295 58.295 58.135 0.160
RESID 23 (L): CB 40.837 40.837 42.104 -1.267
RESID 23 (L): H 7.501 7.501 7.693 -0.192
RESID 24 (F): N 120.756 120.756 119.308 1.448
RESID 24 (F): HA 4.435 4.435 4.248 0.187
RESID 24 (F): CA 61.332 61.332 60.659 0.673
RESID 24 (F): CB 38.978 38.978 38.807 0.171
RESID 24 (F): H 8.708 8.708 8.384 0.324
RESID 25 (N): N 113.604 113.604 115.764 -2.160
RESID 25 (N): HA 4.074 4.074 4.225 -0.151
RESID 25 (N): CA 55.349 55.349 54.747 0.602
RESID 25 (N): CB 38.800 38.800 38.948 -0.148
RESID 25 (N): H 7.827 7.827 7.724 0.103
RESID 26 (E): N 120.985 120.985 119.492 1.493
RESID 26 (E): HA 3.971 3.971 4.129 -0.158
RESID 26 (E): CA 58.501 58.501 58.380 0.121
RESID 26 (E): CB 30.088 30.088 30.166 -0.078
RESID 26 (E): H 7.532 7.532 8.130 -0.598
RESID 27 (T): N 115.986 115.986 109.812 6.174
RESID 27 (T): HA 4.085 4.085 4.257 -0.172
RESID 27 (T): CA 59.365 59.365 61.240 -1.875
RESID 27 (T): CB 69.151 69.151 69.168 -0.017
RESID 27 (T): H 8.719 8.719 8.030 0.689
RESID 28 (Q): N 122.144 122.144 120.384 1.760
RESID 28 (Q): HA 3.654 3.654 4.475 -0.821
RESID 28 (Q): CA 57.220 57.220 55.625 1.595
RESID 28 (Q): CB 27.060 27.060 28.682 -1.622
RESID 28 (Q): H 7.963 7.963 8.067 -0.104
RESID 29 (Y): N 114.355 114.355 119.558 -5.203
RESID 29 (Y): HA 4.429 4.429 4.836 -0.407
RESID 29 (Y): CA 55.457 55.457 53.355 2.102
RESID 29 (Y): CB 38.997 38.997 37.452 1.545
RESID 29 (Y): H 7.680 7.680 7.236 0.444
RESID 30 (P): HA 4.074 4.074 4.360 -0.286
RESID 30 (P): CA 62.403 62.403 63.076 -0.673
RESID 30 (P): CB 31.686 31.686 30.863 0.823
RESID 31 (D): N 123.957 123.957 121.806 2.151
RESID 31 (D): HA 4.191 4.191 4.904 -0.713
RESID 31 (D): CA 52.813 52.813 53.086 -0.273
RESID 31 (D): CB 41.087 41.087 45.181 -4.094
RESID 31 (D): H 8.496 8.496 7.984 0.512
RESID 32 (V): N 117.950 117.950 118.784 -0.834
RESID 32 (V): HA 3.198 3.198 3.706 -0.508
RESID 32 (V): CA 66.250 66.250 66.008 0.242
RESID 32 (V): CB 31.493 31.493 31.662 -0.169
RESID 32 (V): H 8.162 8.162 8.393 -0.231
RESID 33 (F): N 120.199 120.199 119.318 0.881
RESID 33 (F): HA 4.036 4.036 4.183 -0.147
RESID 33 (F): CA 60.514 60.514 60.298 0.216
RESID 33 (F): CB 37.933 37.933 38.331 -0.398
RESID 33 (F): H 6.841 6.841 8.408 -1.567
RESID 34 (A): N 123.742 123.742 121.727 2.015
RESID 34 (A): HA 3.882 3.882 4.014 -0.132
RESID 34 (A): CA 55.142 55.142 54.404 0.738
RESID 34 (A): CB 18.559 18.559 19.058 -0.499
RESID 34 (A): H 8.139 8.139 8.053 0.086
RESID 35 (R): N 116.197 116.197 118.410 -2.213
RESID 35 (R): HA 3.554 3.554 3.798 -0.244
RESID 35 (R): CA 60.747 60.747 59.206 1.541
RESID 35 (R): CB 31.170 31.170 29.566 1.604
RESID 35 (R): H 8.281 8.281 7.867 0.414
RESID 36 (E): N 119.133 119.133 118.203 0.930
RESID 36 (E): HA 3.697 3.697 3.995 -0.298
RESID 36 (E): CA 59.710 59.710 58.758 0.952
RESID 36 (E): CB 29.450 29.450 29.491 -0.041
RESID 36 (E): H 8.382 8.382 8.320 0.062
RESID 37 (R): N 119.597 119.597 118.862 0.735
RESID 37 (R): HA 3.912 3.912 4.081 -0.169
RESID 37 (R): CA 59.693 59.693 58.732 0.961
RESID 37 (R): CB 30.003 30.003 30.603 -0.600
RESID 37 (R): H 7.707 7.707 7.518 0.189
RESID 38 (V): N 119.099 119.099 117.699 1.400
RESID 38 (V): HA 3.775 3.775 3.672 0.103
RESID 38 (V): CA 65.819 65.819 65.651 0.168
RESID 38 (V): CB 31.643 31.643 31.140 0.503
RESID 38 (V): H 7.630 7.630 8.090 -0.460
RESID 39 (A): N 124.624 124.624 122.126 2.498
RESID 39 (A): HA 3.691 3.691 3.898 -0.207
RESID 39 (A): CA 56.414 56.414 55.045 1.369
RESID 39 (A): CB 18.250 18.250 18.129 0.121
RESID 39 (A): H 8.196 8.196 7.915 0.281
RESID 40 (D): N 115.786 115.786 116.341 -0.555
RESID 40 (D): HA 4.197 4.197 4.532 -0.335
RESID 40 (D): CA 56.815 56.815 56.236 0.579
RESID 40 (D): CB 41.307 41.307 41.111 0.196
RESID 40 (D): H 7.510 7.510 8.091 -0.581
RESID 41 (Q): N 118.952 118.952 118.307 0.645
RESID 41 (Q): HA 3.835 3.835 4.175 -0.340
RESID 41 (Q): CA 59.319 59.319 57.798 1.521
RESID 41 (Q): CB 29.565 29.565 29.634 -0.069
RESID 41 (Q): H 7.643 7.643 7.799 -0.156
RESID 42 (I): N 108.381 108.381 111.969 -3.588
RESID 42 (I): HA 4.392 4.392 4.257 0.135
RESID 42 (I): CA 60.792 60.792 61.066 -0.274
RESID 42 (I): CB 38.442 38.442 38.985 -0.543
RESID 42 (I): H 8.076 8.076 7.671 0.405
RESID 43 (R): N 119.055 119.055 118.336 0.719
RESID 43 (R): HA 3.738 3.738 4.022 -0.284
RESID 43 (R): CA 56.823 56.823 56.447 0.376
RESID 43 (R): CB 26.066 26.066 27.404 -1.338
RESID 43 (R): H 7.588 7.588 7.582 0.006
RESID 44 (L): N 119.135 119.135 119.102 0.033
RESID 44 (L): HA 4.568 4.568 4.626 -0.058
RESID 44 (L): CA 52.996 52.996 53.373 -0.377
RESID 44 (L): CB 47.600 47.600 44.714 2.886
RESID 44 (L): H 7.648 7.648 8.366 -0.718
RESID 45 (Q): N 118.784 118.784 120.241 -1.457
RESID 45 (Q): HA 4.065 4.065 4.268 -0.203
RESID 45 (Q): CA 56.327 56.327 56.268 0.059
RESID 45 (Q): CB 29.802 29.802 29.401 0.401
RESID 45 (Q): H 8.107 8.107 8.382 -0.275
RESID 46 (E): N 125.074 125.074 123.074 2.000
RESID 46 (E): HA 3.543 3.543 4.095 -0.552
RESID 46 (E): CA 61.163 61.163 59.215 1.948
RESID 46 (E): CB 28.636 28.636 29.377 -0.741
RESID 46 (E): H 9.097 9.097 8.848 0.249
RESID 47 (S): N 113.706 113.706 113.806 -0.100
RESID 47 (S): HA 3.828 3.828 4.369 -0.541
RESID 47 (S): CA 61.464 61.464 59.719 1.745
RESID 47 (S): CB 61.867 61.867 63.379 -1.512
RESID 47 (S): H 8.533 8.533 7.896 0.637
RESID 48 (R): N 121.795 121.795 121.465 0.330
RESID 48 (R): HA 4.048 4.048 4.316 -0.268
RESID 48 (R): CA 58.156 58.156 58.068 0.088
RESID 48 (R): CB 29.475 29.475 30.082 -0.607
RESID 48 (R): H 7.153 7.153 7.921 -0.768
RESID 49 (I): N 121.647 121.647 121.321 0.326
RESID 49 (I): HA 3.635 3.635 3.881 -0.246
RESID 49 (I): CA 64.513 64.513 64.412 0.101
RESID 49 (I): CB 36.823 36.823 37.759 -0.936
RESID 49 (I): H 7.613 7.613 8.129 -0.516
RESID 50 (Q): N 118.579 118.579 118.686 -0.107
RESID 50 (Q): HA 4.133 4.133 4.111 0.022
RESID 50 (Q): CA 60.473 60.473 59.193 1.280
RESID 50 (Q): CB 29.032 29.032 28.589 0.443
RESID 50 (Q): H 8.051 8.051 8.307 -0.256
RESID 51 (V): N 120.580 120.580 115.364 5.216
RESID 51 (V): HA 3.443 3.443 3.909 -0.466
RESID 51 (V): CA 67.087 67.087 65.812 1.275
RESID 51 (V): CB 32.278 32.278 31.490 0.788
RESID 51 (V): H 7.372 7.372 7.790 -0.418
RESID 52 (W): N 121.485 121.485 120.082 1.403
RESID 52 (W): HA 3.774 3.774 4.620 -0.846
RESID 52 (W): CA 63.502 63.502 59.692 3.810
RESID 52 (W): CB 28.388 28.388 30.048 -1.660
RESID 52 (W): H 8.135 8.135 7.436 0.699
RESID 53 (F): N 118.122 118.122 121.198 -3.076
RESID 53 (F): HA 3.421 3.421 4.194 -0.773
RESID 53 (F): CA 63.987 63.987 60.205 3.782
RESID 53 (F): CB 39.352 39.352 38.748 0.604
RESID 53 (F): H 8.764 8.764 8.520 0.244
RESID 54 (K): N 120.838 120.838 118.422 2.416
RESID 54 (K): HA 3.715 3.715 3.832 -0.117
RESID 54 (K): CA 60.677 60.677 57.084 3.593
RESID 54 (K): CB 32.191 32.191 32.375 -0.184
RESID 54 (K): H 7.947 7.947 7.572 0.375
RESID 55 (N): N 118.986 118.986 119.227 -0.241
RESID 55 (N): HA 4.121 4.121 4.343 -0.222
RESID 55 (N): CA 55.695 55.695 56.893 -1.198
RESID 55 (N): CB 37.740 37.740 38.502 -0.761
RESID 55 (N): H 7.953 7.953 8.378 -0.425
RESID 56 (R): N 124.991 124.991 119.326 5.665
RESID 56 (R): HA 3.282 3.282 4.167 -0.885
RESID 56 (R): CA 56.848 56.848 57.993 -1.145
RESID 56 (R): CB 27.672 27.672 30.287 -2.615
RESID 56 (R): H 8.263 8.263 8.268 -0.005
RESID 57 (R): N 120.173 120.173 120.097 0.076
RESID 57 (R): HA 3.789 3.789 3.441 0.348
RESID 57 (R): CA 61.179 61.179 58.011 3.168
RESID 57 (R): CB 31.525 31.525 28.944 2.581
RESID 57 (R): H 8.343 8.343 7.681 0.662
RESID 58 (A): N 121.602 121.602 119.227 2.375
RESID 58 (A): HA 3.911 3.911 4.484 -0.573
RESID 58 (A): CA 55.341 55.341 53.704 1.637
RESID 58 (A): CB 17.776 17.776 19.167 -1.391
RESID 58 (A): H 7.179 7.179 8.076 -0.897
RESID 59 (K): N 119.515 119.515 120.837 -1.322
RESID 59 (K): HA 3.730 3.730 3.992 -0.262
RESID 59 (K): CA 59.325 59.325 58.413 0.912
RESID 59 (K): CB 32.573 32.573 31.761 0.812
RESID 59 (K): H 7.463 7.463 7.681 -0.218
RESID 60 (Y): N 120.152 120.152 118.872 1.280
RESID 60 (Y): HA 4.160 4.160 4.098 0.062
RESID 60 (Y): CA 61.014 61.014 60.090 0.924
RESID 60 (Y): CB 38.810 38.810 37.433 1.377
RESID 60 (Y): H 7.874 7.874 7.906 -0.032
RESID 61 (R): N 118.122 118.122 117.879 0.243
RESID 61 (R): HA 3.831 3.831 3.557 0.274
RESID 61 (R): CA 59.199 59.199 57.893 1.306
RESID 61 (R): CB 30.310 30.310 29.514 0.796
RESID 61 (R): H 7.943 7.943 7.506 0.437
RESID 62 (L): N 119.191 119.191 121.431 -2.240
RESID 62 (L): HA 3.930 3.930 4.154 -0.224
RESID 62 (L): CA 57.121 57.121 57.316 -0.195
RESID 62 (L): CB 42.109 42.109 41.787 0.322
RESID 62 (L): H 7.407 7.407 7.739 -0.332
RESID 63 (Q): N 118.201 118.201 117.001 1.200
RESID 63 (Q): HA 3.873 3.873 4.010 -0.137
RESID 63 (Q): CA 57.338 57.338 58.393 -1.055
RESID 63 (Q): CB 28.871 28.871 27.792 1.079
RESID 63 (Q): H 7.676 7.676 8.539 -0.863
RESID 64 (E): N 120.152 120.152 120.329 -0.177
RESID 64 (E): HA 3.800 3.800 4.060 -0.260
RESID 64 (E): CA 57.503 57.503 59.007 -1.504
RESID 64 (E): CB 30.187 30.187 29.402 0.785
RESID 64 (E): H 7.808 7.808 7.935 -0.127
RESID 65 (K): N 120.364 120.364 114.897 5.467
RESID 65 (K): HA 3.986 3.986 4.483 -0.497
RESID 65 (K): CA 56.871 56.871 56.632 0.239
RESID 65 (K): CB 32.473 32.473 32.893 -0.420
RESID 65 (K): H 7.695 7.695 7.702 -0.007
RESID 66 (Q): N 120.265 120.265 120.263 0.002
RESID 66 (Q): HA 4.028 4.028 4.048 -0.020
RESID 66 (Q): CA 55.796 55.796 58.120 -2.325
RESID 66 (Q): CB 29.299 29.299 29.194 0.105
RESID 66 (Q): H 7.906 7.906 7.951 -0.045
RESID 67 (K): N 124.357 124.357 118.876 5.481
RESID 67 (K): HA 4.316 4.316 4.306 0.010
RESID 67 (K): CA 54.596 54.596 55.192 -0.596
RESID 67 (K): CB 32.457 32.457 31.884 0.573
RESID 67 (K): H 7.963 7.963 7.582 0.381
N HA C CA CB H
RESID 3 (R): 4.225 -0.680 ----- 0.553 -0.567 0.257
RESID 4 (K): 0.805 -0.322 ----- -0.656 0.006 -0.514
RESID 5 (N): 4.089 -0.336 ----- -0.224 -0.367 -0.207
RESID 6 (R): 6.670 -0.324 ----- 0.418 0.243 0.380
RESID 7 (R): 0.219 -0.551 ----- 0.295 -1.028 -0.038
RESID 8 (E): 4.119 -0.242 ----- 0.967 -0.283 -0.291
RESID 9 (R): 2.427 0.118 ----- -1.779 0.434 -0.352
RESID 10 (T): 10.099 -0.358 ----- 0.877 -0.271 0.647
RESID 11 (T): 5.282 -0.005 ----- -3.441 1.165 -0.372
RESID 12 (Y): 8.888 -0.327 ----- 1.245 1.059 0.800
RESID 13 (S): 1.396 -0.488 ----- 0.181 -0.215 0.631
RESID 14 (R): -0.666 -0.584 ----- 1.641 -0.840 -0.025
RESID 15 (Q): -0.938 -0.090 ----- -0.663 0.527 -0.326
RESID 16 (Q): 1.239 -0.477 ----- 0.811 0.190 -0.865
RESID 17 (L): 0.731 -1.077 ----- 2.201 -0.645 0.421
RESID 18 (E): -2.775 -0.421 ----- 0.397 0.053 -0.083
RESID 19 (I): 2.316 -0.313 ----- -1.263 0.127 -0.629
RESID 20 (L): 5.666 -1.256 ----- 1.977 -1.638 0.289
RESID 21 (E): -1.659 -0.135 ----- -0.489 -0.515 0.304
RESID 22 (T): 2.778 -0.486 ----- 1.465 -1.050 -0.792
RESID 23 (L): 0.402 0.068 ----- 0.160 -1.267 -0.192
RESID 24 (F): 1.448 0.187 ----- 0.673 0.171 0.324
RESID 25 (N): -2.160 -0.151 ----- 0.602 -0.148 0.103
RESID 26 (E): 1.493 -0.158 ----- 0.121 -0.078 -0.598
RESID 27 (T): 6.174 -0.172 ----- -1.875 -0.017 0.689
RESID 28 (Q): 1.760 -0.821 ----- 1.595 -1.622 -0.104
RESID 29 (Y): -5.203 -0.407 ----- 2.102 1.545 0.444
RESID 30 (P): ----- -0.286 ----- -0.673 0.823 -----
RESID 31 (D): 2.151 -0.713 ----- -0.273 -4.094 0.512
RESID 32 (V): -0.834 -0.508 ----- 0.242 -0.169 -0.231
RESID 33 (F): 0.881 -0.147 ----- 0.216 -0.398 -1.567
RESID 34 (A): 2.015 -0.132 ----- 0.738 -0.499 0.086
RESID 35 (R): -2.213 -0.244 ----- 1.541 1.604 0.414
RESID 36 (E): 0.930 -0.298 ----- 0.952 -0.041 0.062
RESID 37 (R): 0.735 -0.169 ----- 0.961 -0.600 0.189
RESID 38 (V): 1.400 0.103 ----- 0.168 0.503 -0.460
RESID 39 (A): 2.498 -0.207 ----- 1.369 0.121 0.281
RESID 40 (D): -0.555 -0.335 ----- 0.579 0.196 -0.581
RESID 41 (Q): 0.645 -0.340 ----- 1.521 -0.069 -0.156
RESID 42 (I): -3.588 0.135 ----- -0.274 -0.543 0.405
RESID 43 (R): 0.719 -0.284 ----- 0.376 -1.338 0.006
RESID 44 (L): 0.033 -0.058 ----- -0.377 2.886 -0.718
RESID 45 (Q): -1.457 -0.203 ----- 0.059 0.401 -0.275
RESID 46 (E): 2.000 -0.552 ----- 1.948 -0.741 0.249
RESID 47 (S): -0.100 -0.541 ----- 1.745 -1.512 0.637
RESID 48 (R): 0.330 -0.268 ----- 0.088 -0.607 -0.768
RESID 49 (I): 0.326 -0.246 ----- 0.101 -0.936 -0.516
RESID 50 (Q): -0.107 0.022 ----- 1.280 0.443 -0.256
RESID 51 (V): 5.216 -0.466 ----- 1.275 0.788 -0.418
RESID 52 (W): 1.403 -0.846 ----- 3.810 -1.660 0.699
RESID 53 (F): -3.076 -0.773 ----- 3.782 0.604 0.244
RESID 54 (K): 2.416 -0.117 ----- 3.593 -0.184 0.375
RESID 55 (N): -0.241 -0.222 ----- -1.198 -0.761 -0.425
RESID 56 (R): 5.665 -0.885 ----- -1.145 -2.615 -0.005
RESID 57 (R): 0.076 0.348 ----- 3.168 2.581 0.662
RESID 58 (A): 2.375 -0.573 ----- 1.637 -1.391 -0.897
RESID 59 (K): -1.322 -0.262 ----- 0.912 0.812 -0.218
RESID 60 (Y): 1.280 0.062 ----- 0.924 1.377 -0.032
RESID 61 (R): 0.243 0.274 ----- 1.306 0.796 0.437
RESID 62 (L): -2.240 -0.224 ----- -0.195 0.322 -0.332
RESID 63 (Q): 1.200 -0.137 ----- -1.055 1.079 -0.863
RESID 64 (E): -0.177 -0.260 ----- -1.504 0.785 -0.127
RESID 65 (K): 5.467 -0.497 ----- 0.239 -0.420 -0.007
RESID 66 (Q): 0.002 -0.020 ----- -2.325 0.105 -0.045
RESID 67 (K): 5.481 0.010 ----- -0.596 0.573 0.381
DATA CS_STAT_INFO N RMS: 3.180 ppm Count: 64 Average Difference: -1.381 +/- 2.887 ppm
DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 66 Average Difference: 0.304 +/- 0.306 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.445 ppm Count: 66 Average Difference: -0.503 +/- 1.365 ppm
DATA CS_STAT_INFO CB RMS: 1.120 ppm Count: 66 Average Difference: 0.070 +/- 1.126 ppm
DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 64 Average Difference: 0.052 +/- 0.486 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.600 -0.366
RESID 2 (P): CA 63.216 63.216 63.178 0.038
RESID 2 (P): CB 32.566 32.566 30.425 2.141
RESID 3 (R): N 122.101 122.101 121.519 0.582
RESID 3 (R): HA 4.051 4.051 4.223 -0.172
RESID 3 (R): CA 56.508 56.508 56.307 0.201
RESID 3 (R): CB 30.742 30.742 32.872 -2.130
RESID 3 (R): H 8.377 8.377 8.323 0.054
RESID 4 (K): N 123.421 123.421 122.525 0.896
RESID 4 (K): HA 4.020 4.020 4.237 -0.217
RESID 4 (K): CA 56.582 56.582 57.020 -0.438
RESID 4 (K): CB 33.202 33.202 33.346 -0.144
RESID 4 (K): H 8.278 8.278 7.984 0.294
RESID 5 (N): N 120.133 120.133 116.351 3.782
RESID 5 (N): HA 4.420 4.420 4.681 -0.261
RESID 5 (N): CA 53.372 53.372 53.869 -0.497
RESID 5 (N): CB 38.896 38.896 40.329 -1.433
RESID 5 (N): H 8.318 8.318 7.746 0.572
RESID 6 (R): N 121.990 121.990 119.095 2.895
RESID 6 (R): HA 4.039 4.039 4.631 -0.592
RESID 6 (R): CA 56.539 56.539 55.948 0.591
RESID 6 (R): CB 30.729 30.729 31.801 -1.072
RESID 6 (R): H 8.185 8.185 7.926 0.259
RESID 7 (R): N 122.520 122.520 119.115 3.405
RESID 7 (R): HA 4.010 4.010 4.178 -0.168
RESID 7 (R): CA 56.473 56.473 57.000 -0.527
RESID 7 (R): CB 30.901 30.901 28.296 2.606
RESID 7 (R): H 8.237 8.237 8.860 -0.623
RESID 8 (E): N 121.543 121.543 118.452 3.091
RESID 8 (E): HA 4.019 4.019 4.066 -0.047
RESID 8 (E): CA 56.546 56.546 54.856 1.690
RESID 8 (E): CB 30.559 30.559 31.787 -1.228
RESID 8 (E): H 7.971 7.971 8.174 -0.203
RESID 9 (R): N 122.730 122.730 120.629 2.101
RESID 9 (R): HA 4.151 4.151 4.020 0.131
RESID 9 (R): CA 56.395 56.395 58.253 -1.858
RESID 9 (R): CB 30.953 30.953 30.402 0.551
RESID 9 (R): H 8.290 8.290 8.612 -0.322
RESID 10 (T): N 116.410 116.410 107.104 9.306
RESID 10 (T): HA 4.073 4.073 4.295 -0.222
RESID 10 (T): CA 62.073 62.073 60.902 1.171
RESID 10 (T): CB 70.102 70.102 69.281 0.821
RESID 10 (T): H 8.132 8.132 7.377 0.755
RESID 11 (T): N 117.607 117.607 115.291 2.316
RESID 11 (T): HA 4.101 4.101 4.092 0.009
RESID 11 (T): CA 61.581 61.581 64.596 -3.015
RESID 11 (T): CB 70.193 70.193 68.790 1.403
RESID 11 (T): H 7.868 7.868 8.268 -0.400
RESID 12 (Y): N 122.200 122.200 115.204 6.996
RESID 12 (Y): HA 4.598 4.598 4.804 -0.206
RESID 12 (Y): CA 57.101 57.101 55.872 1.229
RESID 12 (Y): CB 40.517 40.517 39.143 1.374
RESID 12 (Y): H 8.053 8.053 7.027 1.026
RESID 13 (S): N 119.084 119.084 117.856 1.228
RESID 13 (S): HA 4.340 4.340 4.893 -0.553
RESID 13 (S): CA 56.906 56.906 55.645 1.262
RESID 13 (S): CB 65.860 65.860 64.573 1.287
RESID 13 (S): H 8.976 8.976 8.165 0.811
RESID 14 (R): N 121.463 121.463 121.260 0.203
RESID 14 (R): HA 3.750 3.750 4.318 -0.568
RESID 14 (R): CA 59.978 59.978 58.117 1.861
RESID 14 (R): CB 29.445 29.445 30.140 -0.695
RESID 14 (R): H 8.824 8.824 8.831 -0.007
RESID 15 (Q): N 117.760 117.760 119.139 -1.379
RESID 15 (Q): HA 3.817 3.817 3.877 -0.060
RESID 15 (Q): CA 59.606 59.606 58.742 0.864
RESID 15 (Q): CB 28.230 28.230 27.807 0.423
RESID 15 (Q): H 8.341 8.341 7.736 0.605
RESID 16 (Q): N 117.933 117.933 116.391 1.542
RESID 16 (Q): HA 3.502 3.502 3.961 -0.459
RESID 16 (Q): CA 59.533 59.533 58.501 1.032
RESID 16 (Q): CB 28.430 28.430 28.177 0.253
RESID 16 (Q): H 7.487 7.487 8.378 -0.891
RESID 17 (L): N 117.025 117.025 116.172 0.853
RESID 17 (L): HA 3.372 3.372 4.362 -0.990
RESID 17 (L): CA 57.761 57.761 56.054 1.707
RESID 17 (L): CB 41.492 41.492 41.990 -0.498
RESID 17 (L): H 8.070 8.070 7.702 0.368
RESID 18 (E): N 118.469 118.469 121.264 -2.795
RESID 18 (E): HA 3.730 3.730 4.151 -0.421
RESID 18 (E): CA 59.767 59.767 59.379 0.388
RESID 18 (E): CB 29.551 29.551 29.507 0.044
RESID 18 (E): H 7.857 7.857 7.958 -0.101
RESID 19 (I): N 121.154 121.154 118.881 2.273
RESID 19 (I): HA 3.420 3.420 3.732 -0.312
RESID 19 (I): CA 64.537 64.537 65.825 -1.288
RESID 19 (I): CB 37.691 37.691 37.575 0.116
RESID 19 (I): H 7.076 7.076 7.710 -0.634
RESID 20 (L): N 122.911 122.911 117.685 5.226
RESID 20 (L): HA 3.324 3.324 4.569 -1.245
RESID 20 (L): CA 58.717 58.717 56.624 2.093
RESID 20 (L): CB 38.562 38.562 40.266 -1.704
RESID 20 (L): H 7.600 7.600 7.377 0.223
RESID 21 (E): N 118.448 118.448 119.201 -0.753
RESID 21 (E): HA 4.012 4.012 4.061 -0.049
RESID 21 (E): CA 58.928 58.928 59.242 -0.314
RESID 21 (E): CB 29.141 29.141 29.808 -0.667
RESID 21 (E): H 8.354 8.354 8.145 0.209
RESID 22 (T): N 116.336 116.336 113.685 2.651
RESID 22 (T): HA 3.745 3.745 4.278 -0.533
RESID 22 (T): CA 67.433 67.433 65.388 2.045
RESID 22 (T): CB 68.490 68.490 69.707 -1.217
RESID 22 (T): H 7.703 7.703 8.237 -0.534
RESID 23 (L): N 123.532 123.532 123.186 0.346
RESID 23 (L): HA 4.199 4.199 4.117 0.082
RESID 23 (L): CA 58.295 58.295 58.063 0.232
RESID 23 (L): CB 40.837 40.837 42.077 -1.240
RESID 23 (L): H 7.501 7.501 7.696 -0.195
RESID 24 (F): N 120.756 120.756 119.307 1.449
RESID 24 (F): HA 4.435 4.435 4.192 0.243
RESID 24 (F): CA 61.332 61.332 60.921 0.411
RESID 24 (F): CB 38.978 38.978 39.023 -0.045
RESID 24 (F): H 8.708 8.708 8.360 0.348
RESID 25 (N): N 113.604 113.604 115.579 -1.975
RESID 25 (N): HA 4.074 4.074 4.445 -0.371
RESID 25 (N): CA 55.349 55.349 55.407 -0.058
RESID 25 (N): CB 38.800 38.800 38.760 0.040
RESID 25 (N): H 7.827 7.827 7.811 0.016
RESID 26 (E): N 120.985 120.985 119.245 1.740
RESID 26 (E): HA 3.971 3.971 4.123 -0.152
RESID 26 (E): CA 58.501 58.501 58.555 -0.054
RESID 26 (E): CB 30.088 30.088 30.423 -0.335
RESID 26 (E): H 7.532 7.532 8.023 -0.491
RESID 27 (T): N 115.986 115.986 110.240 5.746
RESID 27 (T): HA 4.085 4.085 4.255 -0.170
RESID 27 (T): CA 59.365 59.365 61.394 -2.029
RESID 27 (T): CB 69.151 69.151 69.413 -0.262
RESID 27 (T): H 8.719 8.719 7.957 0.762
RESID 28 (Q): N 122.144 122.144 120.305 1.839
RESID 28 (Q): HA 3.654 3.654 4.392 -0.738
RESID 28 (Q): CA 57.220 57.220 55.774 1.446
RESID 28 (Q): CB 27.060 27.060 28.255 -1.195
RESID 28 (Q): H 7.963 7.963 8.013 -0.050
RESID 29 (Y): N 114.355 114.355 119.855 -5.500
RESID 29 (Y): HA 4.429 4.429 4.846 -0.417
RESID 29 (Y): CA 55.457 55.457 53.177 2.280
RESID 29 (Y): CB 38.997 38.997 37.822 1.175
RESID 29 (Y): H 7.680 7.680 7.298 0.382
RESID 30 (P): HA 4.074 4.074 4.423 -0.349
RESID 30 (P): CA 62.403 62.403 63.129 -0.726
RESID 30 (P): CB 31.686 31.686 31.061 0.625
RESID 31 (D): N 123.957 123.957 122.621 1.336
RESID 31 (D): HA 4.191 4.191 4.866 -0.675
RESID 31 (D): CA 52.813 52.813 52.725 0.088
RESID 31 (D): CB 41.087 41.087 44.170 -3.083
RESID 31 (D): H 8.496 8.496 7.980 0.516
RESID 32 (V): N 117.950 117.950 118.578 -0.628
RESID 32 (V): HA 3.198 3.198 3.704 -0.506
RESID 32 (V): CA 66.250 66.250 66.164 0.086
RESID 32 (V): CB 31.493 31.493 31.747 -0.254
RESID 32 (V): H 8.162 8.162 8.323 -0.161
RESID 33 (F): N 120.199 120.199 120.047 0.152
RESID 33 (F): HA 4.036 4.036 4.201 -0.165
RESID 33 (F): CA 60.514 60.514 60.033 0.481
RESID 33 (F): CB 37.933 37.933 38.394 -0.461
RESID 33 (F): H 6.841 6.841 8.543 -1.702
RESID 34 (A): N 123.742 123.742 122.786 0.956
RESID 34 (A): HA 3.882 3.882 4.009 -0.127
RESID 34 (A): CA 55.142 55.142 54.324 0.818
RESID 34 (A): CB 18.559 18.559 19.571 -1.012
RESID 34 (A): H 8.139 8.139 8.175 -0.036
RESID 35 (R): N 116.197 116.197 118.376 -2.179
RESID 35 (R): HA 3.554 3.554 3.790 -0.236
RESID 35 (R): CA 60.747 60.747 59.209 1.538
RESID 35 (R): CB 31.170 31.170 29.585 1.585
RESID 35 (R): H 8.281 8.281 7.958 0.323
RESID 36 (E): N 119.133 119.133 118.084 1.049
RESID 36 (E): HA 3.697 3.697 4.003 -0.306
RESID 36 (E): CA 59.710 59.710 58.752 0.958
RESID 36 (E): CB 29.450 29.450 29.500 -0.050
RESID 36 (E): H 8.382 8.382 8.405 -0.023
RESID 37 (R): N 119.597 119.597 118.787 0.810
RESID 37 (R): HA 3.912 3.912 4.117 -0.205
RESID 37 (R): CA 59.693 59.693 58.771 0.922
RESID 37 (R): CB 30.003 30.003 30.703 -0.700
RESID 37 (R): H 7.707 7.707 7.501 0.206
RESID 38 (V): N 119.099 119.099 118.147 0.952
RESID 38 (V): HA 3.775 3.775 3.694 0.081
RESID 38 (V): CA 65.819 65.819 65.461 0.358
RESID 38 (V): CB 31.643 31.643 30.443 1.200
RESID 38 (V): H 7.630 7.630 8.105 -0.475
RESID 39 (A): N 124.624 124.624 123.071 1.553
RESID 39 (A): HA 3.691 3.691 3.920 -0.229
RESID 39 (A): CA 56.414 56.414 55.016 1.398
RESID 39 (A): CB 18.250 18.250 18.307 -0.057
RESID 39 (A): H 8.196 8.196 7.983 0.213
RESID 40 (D): N 115.786 115.786 115.750 0.036
RESID 40 (D): HA 4.197 4.197 4.609 -0.412
RESID 40 (D): CA 56.815 56.815 56.131 0.684
RESID 40 (D): CB 41.307 41.307 41.219 0.088
RESID 40 (D): H 7.510 7.510 8.122 -0.612
RESID 41 (Q): N 118.952 118.952 118.112 0.840
RESID 41 (Q): HA 3.835 3.835 4.212 -0.377
RESID 41 (Q): CA 59.319 59.319 57.941 1.378
RESID 41 (Q): CB 29.565 29.565 29.662 -0.097
RESID 41 (Q): H 7.643 7.643 7.861 -0.218
RESID 42 (I): N 108.381 108.381 110.674 -2.293
RESID 42 (I): HA 4.392 4.392 4.272 0.120
RESID 42 (I): CA 60.792 60.792 60.898 -0.106
RESID 42 (I): CB 38.442 38.442 38.465 -0.023
RESID 42 (I): H 8.076 8.076 7.530 0.546
RESID 43 (R): N 119.055 119.055 118.145 0.910
RESID 43 (R): HA 3.738 3.738 4.012 -0.274
RESID 43 (R): CA 56.823 56.823 56.443 0.380
RESID 43 (R): CB 26.066 26.066 27.659 -1.593
RESID 43 (R): H 7.588 7.588 7.480 0.108
RESID 44 (L): N 119.135 119.135 118.442 0.693
RESID 44 (L): HA 4.568 4.568 4.614 -0.046
RESID 44 (L): CA 52.996 52.996 53.173 -0.177
RESID 44 (L): CB 47.600 47.600 45.134 2.466
RESID 44 (L): H 7.648 7.648 8.265 -0.617
RESID 45 (Q): N 118.784 118.784 120.160 -1.376
RESID 45 (Q): HA 4.065 4.065 4.253 -0.188
RESID 45 (Q): CA 56.327 56.327 56.467 -0.140
RESID 45 (Q): CB 29.802 29.802 29.442 0.360
RESID 45 (Q): H 8.107 8.107 8.380 -0.273
RESID 46 (E): N 125.074 125.074 122.095 2.979
RESID 46 (E): HA 3.543 3.543 4.089 -0.546
RESID 46 (E): CA 61.163 61.163 59.033 2.130
RESID 46 (E): CB 28.636 28.636 29.626 -0.990
RESID 46 (E): H 9.097 9.097 8.845 0.252
RESID 47 (S): N 113.706 113.706 113.924 -0.218
RESID 47 (S): HA 3.828 3.828 4.371 -0.543
RESID 47 (S): CA 61.464 61.464 59.802 1.662
RESID 47 (S): CB 61.867 61.867 63.536 -1.669
RESID 47 (S): H 8.533 8.533 8.089 0.444
RESID 48 (R): N 121.795 121.795 121.786 0.009
RESID 48 (R): HA 4.048 4.048 4.308 -0.260
RESID 48 (R): CA 58.156 58.156 57.733 0.423
RESID 48 (R): CB 29.475 29.475 29.668 -0.192
RESID 48 (R): H 7.153 7.153 7.921 -0.768
RESID 49 (I): N 121.647 121.647 121.354 0.293
RESID 49 (I): HA 3.635 3.635 3.733 -0.098
RESID 49 (I): CA 64.513 64.513 64.594 -0.081
RESID 49 (I): CB 36.823 36.823 37.876 -1.053
RESID 49 (I): H 7.613 7.613 8.038 -0.425
RESID 50 (Q): N 118.579 118.579 118.534 0.045
RESID 50 (Q): HA 4.133 4.133 4.129 0.004
RESID 50 (Q): CA 60.473 60.473 59.091 1.382
RESID 50 (Q): CB 29.032 29.032 28.455 0.577
RESID 50 (Q): H 8.051 8.051 8.309 -0.258
RESID 51 (V): N 120.580 120.580 115.077 5.503
RESID 51 (V): HA 3.443 3.443 3.927 -0.484
RESID 51 (V): CA 67.087 67.087 65.638 1.450
RESID 51 (V): CB 32.278 32.278 31.582 0.696
RESID 51 (V): H 7.372 7.372 7.790 -0.418
RESID 52 (W): N 121.485 121.485 120.518 0.967
RESID 52 (W): HA 3.774 3.774 4.607 -0.833
RESID 52 (W): CA 63.502 63.502 60.165 3.337
RESID 52 (W): CB 28.388 28.388 29.808 -1.420
RESID 52 (W): H 8.135 8.135 7.411 0.724
RESID 53 (F): N 118.122 118.122 121.004 -2.882
RESID 53 (F): HA 3.421 3.421 4.198 -0.777
RESID 53 (F): CA 63.987 63.987 59.896 4.091
RESID 53 (F): CB 39.352 39.352 38.990 0.362
RESID 53 (F): H 8.764 8.764 8.550 0.214
RESID 54 (K): N 120.838 120.838 118.279 2.559
RESID 54 (K): HA 3.715 3.715 3.863 -0.148
RESID 54 (K): CA 60.677 60.677 57.265 3.412
RESID 54 (K): CB 32.191 32.191 32.414 -0.223
RESID 54 (K): H 7.947 7.947 7.604 0.343
RESID 55 (N): N 118.986 118.986 119.525 -0.539
RESID 55 (N): HA 4.121 4.121 4.272 -0.151
RESID 55 (N): CA 55.695 55.695 56.679 -0.984
RESID 55 (N): CB 37.740 37.740 38.415 -0.675
RESID 55 (N): H 7.953 7.953 8.353 -0.400
RESID 56 (R): N 124.991 124.991 119.571 5.420
RESID 56 (R): HA 3.282 3.282 4.116 -0.834
RESID 56 (R): CA 56.848 56.848 57.827 -0.979
RESID 56 (R): CB 27.672 27.672 30.235 -2.563
RESID 56 (R): H 8.263 8.263 8.199 0.064
RESID 57 (R): N 120.173 120.173 119.910 0.263
RESID 57 (R): HA 3.789 3.789 3.558 0.231
RESID 57 (R): CA 61.179 61.179 58.385 2.794
RESID 57 (R): CB 31.525 31.525 29.378 2.147
RESID 57 (R): H 8.343 8.343 7.631 0.712
RESID 58 (A): N 121.602 121.602 119.552 2.050
RESID 58 (A): HA 3.911 3.911 4.470 -0.559
RESID 58 (A): CA 55.341 55.341 53.723 1.618
RESID 58 (A): CB 17.776 17.776 19.134 -1.357
RESID 58 (A): H 7.179 7.179 8.103 -0.924
RESID 59 (K): N 119.515 119.515 120.814 -1.299
RESID 59 (K): HA 3.730 3.730 3.970 -0.240
RESID 59 (K): CA 59.325 59.325 58.388 0.937
RESID 59 (K): CB 32.573 32.573 31.749 0.824
RESID 59 (K): H 7.463 7.463 7.648 -0.185
RESID 60 (Y): N 120.152 120.152 118.860 1.292
RESID 60 (Y): HA 4.160 4.160 4.035 0.125
RESID 60 (Y): CA 61.014 61.014 59.891 1.123
RESID 60 (Y): CB 38.810 38.810 37.309 1.500
RESID 60 (Y): H 7.874 7.874 7.854 0.020
RESID 61 (R): N 118.122 118.122 118.507 -0.385
RESID 61 (R): HA 3.831 3.831 3.503 0.328
RESID 61 (R): CA 59.199 59.199 58.470 0.729
RESID 61 (R): CB 30.310 30.310 30.028 0.282
RESID 61 (R): H 7.943 7.943 7.374 0.569
RESID 62 (L): N 119.191 119.191 120.556 -1.365
RESID 62 (L): HA 3.930 3.930 4.007 -0.077
RESID 62 (L): CA 57.121 57.121 57.787 -0.666
RESID 62 (L): CB 42.109 42.109 41.354 0.755
RESID 62 (L): H 7.407 7.407 7.430 -0.023
RESID 63 (Q): N 118.201 118.201 116.915 1.286
RESID 63 (Q): HA 3.873 3.873 3.901 -0.028
RESID 63 (Q): CA 57.338 57.338 58.788 -1.450
RESID 63 (Q): CB 28.871 28.871 27.909 0.962
RESID 63 (Q): H 7.676 7.676 8.450 -0.774
RESID 64 (E): N 120.152 120.152 120.901 -0.749
RESID 64 (E): HA 3.800 3.800 4.034 -0.234
RESID 64 (E): CA 57.503 57.503 58.737 -1.234
RESID 64 (E): CB 30.187 30.187 29.396 0.791
RESID 64 (E): H 7.808 7.808 7.493 0.315
RESID 65 (K): N 120.364 120.364 118.352 2.012
RESID 65 (K): HA 3.986 3.986 3.964 0.022
RESID 65 (K): CA 56.871 56.871 58.678 -1.807
RESID 65 (K): CB 32.473 32.473 32.297 0.176
RESID 65 (K): H 7.695 7.695 7.464 0.231
RESID 66 (Q): N 120.265 120.265 117.628 2.637
RESID 66 (Q): HA 4.028 4.028 4.088 -0.060
RESID 66 (Q): CA 55.796 55.796 57.879 -2.083
RESID 66 (Q): CB 29.299 29.299 29.108 0.191
RESID 66 (Q): H 7.906 7.906 7.632 0.274
RESID 67 (K): N 124.357 124.357 119.157 5.200
RESID 67 (K): HA 4.316 4.316 4.219 0.097
RESID 67 (K): CA 54.596 54.596 55.639 -1.043
RESID 67 (K): CB 32.457 32.457 31.793 0.664
RESID 67 (K): H 7.963 7.963 7.752 0.211
N HA C CA CB H
RESID 3 (R): 0.582 -0.172 ----- 0.201 -2.130 0.054
RESID 4 (K): 0.896 -0.217 ----- -0.438 -0.144 0.294
RESID 5 (N): 3.782 -0.261 ----- -0.497 -1.433 0.572
RESID 6 (R): 2.895 -0.592 ----- 0.591 -1.072 0.259
RESID 7 (R): 3.405 -0.168 ----- -0.527 2.606 -0.623
RESID 8 (E): 3.091 -0.047 ----- 1.690 -1.228 -0.203
RESID 9 (R): 2.101 0.131 ----- -1.858 0.551 -0.322
RESID 10 (T): 9.306 -0.222 ----- 1.171 0.821 0.755
RESID 11 (T): 2.316 0.009 ----- -3.015 1.403 -0.400
RESID 12 (Y): 6.996 -0.206 ----- 1.229 1.374 1.026
RESID 13 (S): 1.228 -0.553 ----- 1.262 1.287 0.811
RESID 14 (R): 0.203 -0.568 ----- 1.861 -0.695 -0.007
RESID 15 (Q): -1.379 -0.060 ----- 0.864 0.423 0.605
RESID 16 (Q): 1.542 -0.459 ----- 1.032 0.253 -0.891
RESID 17 (L): 0.853 -0.990 ----- 1.707 -0.498 0.368
RESID 18 (E): -2.795 -0.421 ----- 0.388 0.044 -0.101
RESID 19 (I): 2.273 -0.312 ----- -1.288 0.116 -0.634
RESID 20 (L): 5.226 -1.245 ----- 2.093 -1.704 0.223
RESID 21 (E): -0.753 -0.049 ----- -0.314 -0.667 0.209
RESID 22 (T): 2.651 -0.533 ----- 2.045 -1.217 -0.534
RESID 23 (L): 0.346 0.082 ----- 0.232 -1.240 -0.195
RESID 24 (F): 1.449 0.243 ----- 0.411 -0.045 0.348
RESID 25 (N): -1.975 -0.371 ----- -0.058 0.040 0.016
RESID 26 (E): 1.740 -0.152 ----- -0.054 -0.335 -0.491
RESID 27 (T): 5.746 -0.170 ----- -2.029 -0.262 0.762
RESID 28 (Q): 1.839 -0.738 ----- 1.446 -1.195 -0.050
RESID 29 (Y): -5.500 -0.417 ----- 2.280 1.175 0.382
RESID 30 (P): ----- -0.349 ----- -0.726 0.625 -----
RESID 31 (D): 1.336 -0.675 ----- 0.088 -3.083 0.516
RESID 32 (V): -0.628 -0.506 ----- 0.086 -0.254 -0.161
RESID 33 (F): 0.152 -0.165 ----- 0.481 -0.461 -1.702
RESID 34 (A): 0.956 -0.127 ----- 0.818 -1.012 -0.036
RESID 35 (R): -2.179 -0.236 ----- 1.538 1.585 0.323
RESID 36 (E): 1.049 -0.306 ----- 0.958 -0.050 -0.023
RESID 37 (R): 0.810 -0.205 ----- 0.922 -0.700 0.206
RESID 38 (V): 0.952 0.081 ----- 0.358 1.200 -0.475
RESID 39 (A): 1.553 -0.229 ----- 1.398 -0.057 0.213
RESID 40 (D): 0.036 -0.412 ----- 0.684 0.088 -0.612
RESID 41 (Q): 0.840 -0.377 ----- 1.378 -0.097 -0.218
RESID 42 (I): -2.293 0.120 ----- -0.106 -0.023 0.546
RESID 43 (R): 0.910 -0.274 ----- 0.380 -1.593 0.108
RESID 44 (L): 0.693 -0.046 ----- -0.177 2.466 -0.617
RESID 45 (Q): -1.376 -0.188 ----- -0.140 0.360 -0.273
RESID 46 (E): 2.979 -0.546 ----- 2.130 -0.990 0.252
RESID 47 (S): -0.218 -0.543 ----- 1.662 -1.669 0.444
RESID 48 (R): 0.009 -0.260 ----- 0.423 -0.192 -0.768
RESID 49 (I): 0.293 -0.098 ----- -0.081 -1.053 -0.425
RESID 50 (Q): 0.045 0.004 ----- 1.382 0.577 -0.258
RESID 51 (V): 5.503 -0.484 ----- 1.450 0.696 -0.418
RESID 52 (W): 0.967 -0.833 ----- 3.337 -1.420 0.724
RESID 53 (F): -2.882 -0.777 ----- 4.091 0.362 0.214
RESID 54 (K): 2.559 -0.148 ----- 3.412 -0.223 0.343
RESID 55 (N): -0.539 -0.151 ----- -0.984 -0.675 -0.400
RESID 56 (R): 5.420 -0.834 ----- -0.979 -2.563 0.064
RESID 57 (R): 0.263 0.231 ----- 2.794 2.147 0.712
RESID 58 (A): 2.050 -0.559 ----- 1.618 -1.357 -0.924
RESID 59 (K): -1.299 -0.240 ----- 0.937 0.824 -0.185
RESID 60 (Y): 1.292 0.125 ----- 1.123 1.500 0.020
RESID 61 (R): -0.385 0.328 ----- 0.729 0.282 0.569
RESID 62 (L): -1.365 -0.077 ----- -0.666 0.755 -0.023
RESID 63 (Q): 1.286 -0.028 ----- -1.450 0.962 -0.774
RESID 64 (E): -0.749 -0.234 ----- -1.234 0.791 0.315
RESID 65 (K): 2.012 0.022 ----- -1.807 0.176 0.231
RESID 66 (Q): 2.637 -0.060 ----- -2.083 0.191 0.274
RESID 67 (K): 5.200 0.097 ----- -1.043 0.664 0.211
DATA CS_STAT_INFO N RMS: 2.731 ppm Count: 64 Average Difference: -1.187 +/- 2.479 ppm
DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 66 Average Difference: 0.270 +/- 0.304 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.458 ppm Count: 66 Average Difference: -0.502 +/- 1.379 ppm
DATA CS_STAT_INFO CB RMS: 1.161 ppm Count: 66 Average Difference: 0.043 +/- 1.169 ppm
DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 64 Average Difference: -0.004 +/- 0.507 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.459 -0.225
RESID 2 (P): CA 63.216 63.216 62.978 0.238
RESID 2 (P): CB 32.566 32.566 30.965 1.601
RESID 3 (R): N 122.101 122.101 121.555 0.546
RESID 3 (R): HA 4.051 4.051 4.515 -0.464
RESID 3 (R): CA 56.508 56.508 56.541 -0.033
RESID 3 (R): CB 30.742 30.742 32.124 -1.382
RESID 3 (R): H 8.377 8.377 8.234 0.143
RESID 4 (K): N 123.421 123.421 123.246 0.175
RESID 4 (K): HA 4.020 4.020 4.205 -0.185
RESID 4 (K): CA 56.582 56.582 58.549 -1.967
RESID 4 (K): CB 33.202 33.202 32.819 0.383
RESID 4 (K): H 8.278 8.278 9.034 -0.756
RESID 5 (N): N 120.133 120.133 114.341 5.792
RESID 5 (N): HA 4.420 4.420 4.769 -0.349
RESID 5 (N): CA 53.372 53.372 53.973 -0.601
RESID 5 (N): CB 38.896 38.896 39.857 -0.961
RESID 5 (N): H 8.318 8.318 8.614 -0.296
RESID 6 (R): N 121.990 121.990 119.273 2.717
RESID 6 (R): HA 4.039 4.039 4.848 -0.809
RESID 6 (R): CA 56.539 56.539 54.877 1.662
RESID 6 (R): CB 30.729 30.729 31.643 -0.914
RESID 6 (R): H 8.185 8.185 8.321 -0.136
RESID 7 (R): N 122.520 122.520 118.789 3.731
RESID 7 (R): HA 4.010 4.010 4.306 -0.296
RESID 7 (R): CA 56.473 56.473 56.357 0.116
RESID 7 (R): CB 30.901 30.901 31.636 -0.735
RESID 7 (R): H 8.237 8.237 8.566 -0.329
RESID 8 (E): N 121.543 121.543 122.355 -0.812
RESID 8 (E): HA 4.019 4.019 4.267 -0.248
RESID 8 (E): CA 56.546 56.546 56.386 0.160
RESID 8 (E): CB 30.559 30.559 30.064 0.495
RESID 8 (E): H 7.971 7.971 8.519 -0.548
RESID 9 (R): N 122.730 122.730 119.145 3.585
RESID 9 (R): HA 4.151 4.151 4.200 -0.049
RESID 9 (R): CA 56.395 56.395 57.646 -1.251
RESID 9 (R): CB 30.953 30.953 30.367 0.586
RESID 9 (R): H 8.290 8.290 8.177 0.113
RESID 10 (T): N 116.410 116.410 107.942 8.468
RESID 10 (T): HA 4.073 4.073 4.340 -0.267
RESID 10 (T): CA 62.073 62.073 61.176 0.897
RESID 10 (T): CB 70.102 70.102 69.094 1.008
RESID 10 (T): H 8.132 8.132 7.228 0.904
RESID 11 (T): N 117.607 117.607 116.313 1.294
RESID 11 (T): HA 4.101 4.101 4.048 0.053
RESID 11 (T): CA 61.581 61.581 64.781 -3.200
RESID 11 (T): CB 70.193 70.193 68.741 1.452
RESID 11 (T): H 7.868 7.868 8.264 -0.396
RESID 12 (Y): N 122.200 122.200 114.815 7.385
RESID 12 (Y): HA 4.598 4.598 4.796 -0.198
RESID 12 (Y): CA 57.101 57.101 56.254 0.847
RESID 12 (Y): CB 40.517 40.517 38.938 1.579
RESID 12 (Y): H 8.053 8.053 7.158 0.895
RESID 13 (S): N 119.084 119.084 117.710 1.374
RESID 13 (S): HA 4.340 4.340 4.869 -0.529
RESID 13 (S): CA 56.906 56.906 55.526 1.380
RESID 13 (S): CB 65.860 65.860 64.701 1.159
RESID 13 (S): H 8.976 8.976 8.087 0.889
RESID 14 (R): N 121.463 121.463 121.025 0.438
RESID 14 (R): HA 3.750 3.750 4.284 -0.534
RESID 14 (R): CA 59.978 59.978 58.080 1.898
RESID 14 (R): CB 29.445 29.445 30.182 -0.737
RESID 14 (R): H 8.824 8.824 8.802 0.022
RESID 15 (Q): N 117.760 117.760 119.232 -1.472
RESID 15 (Q): HA 3.817 3.817 3.865 -0.048
RESID 15 (Q): CA 59.606 59.606 59.378 0.228
RESID 15 (Q): CB 28.230 28.230 27.929 0.301
RESID 15 (Q): H 8.341 8.341 7.518 0.823
RESID 16 (Q): N 117.933 117.933 116.961 0.972
RESID 16 (Q): HA 3.502 3.502 3.977 -0.475
RESID 16 (Q): CA 59.533 59.533 58.643 0.890
RESID 16 (Q): CB 28.430 28.430 27.889 0.541
RESID 16 (Q): H 7.487 7.487 8.497 -1.010
RESID 17 (L): N 117.025 117.025 115.355 1.670
RESID 17 (L): HA 3.372 3.372 4.343 -0.971
RESID 17 (L): CA 57.761 57.761 55.928 1.833
RESID 17 (L): CB 41.492 41.492 41.775 -0.283
RESID 17 (L): H 8.070 8.070 7.322 0.748
RESID 18 (E): N 118.469 118.469 121.403 -2.934
RESID 18 (E): HA 3.730 3.730 4.129 -0.399
RESID 18 (E): CA 59.767 59.767 59.628 0.139
RESID 18 (E): CB 29.551 29.551 29.715 -0.164
RESID 18 (E): H 7.857 7.857 7.925 -0.068
RESID 19 (I): N 121.154 121.154 118.841 2.313
RESID 19 (I): HA 3.420 3.420 3.749 -0.329
RESID 19 (I): CA 64.537 64.537 65.868 -1.331
RESID 19 (I): CB 37.691 37.691 37.591 0.100
RESID 19 (I): H 7.076 7.076 7.708 -0.632
RESID 20 (L): N 122.911 122.911 117.686 5.225
RESID 20 (L): HA 3.324 3.324 4.573 -1.249
RESID 20 (L): CA 58.717 58.717 56.627 2.090
RESID 20 (L): CB 38.562 38.562 40.272 -1.710
RESID 20 (L): H 7.600 7.600 7.365 0.235
RESID 21 (E): N 118.448 118.448 119.813 -1.365
RESID 21 (E): HA 4.012 4.012 4.109 -0.097
RESID 21 (E): CA 58.928 58.928 59.460 -0.532
RESID 21 (E): CB 29.141 29.141 29.885 -0.744
RESID 21 (E): H 8.354 8.354 8.064 0.290
RESID 22 (T): N 116.336 116.336 113.196 3.140
RESID 22 (T): HA 3.745 3.745 4.314 -0.569
RESID 22 (T): CA 67.433 67.433 65.912 1.521
RESID 22 (T): CB 68.490 68.490 69.541 -1.051
RESID 22 (T): H 7.703 7.703 8.497 -0.794
RESID 23 (L): N 123.532 123.532 123.198 0.334
RESID 23 (L): HA 4.199 4.199 4.146 0.053
RESID 23 (L): CA 58.295 58.295 58.148 0.147
RESID 23 (L): CB 40.837 40.837 41.996 -1.159
RESID 23 (L): H 7.501 7.501 7.693 -0.192
RESID 24 (F): N 120.756 120.756 118.914 1.842
RESID 24 (F): HA 4.435 4.435 4.223 0.212
RESID 24 (F): CA 61.332 61.332 60.848 0.484
RESID 24 (F): CB 38.978 38.978 38.922 0.056
RESID 24 (F): H 8.708 8.708 8.337 0.371
RESID 25 (N): N 113.604 113.604 116.073 -2.469
RESID 25 (N): HA 4.074 4.074 4.303 -0.229
RESID 25 (N): CA 55.349 55.349 54.985 0.364
RESID 25 (N): CB 38.800 38.800 38.961 -0.161
RESID 25 (N): H 7.827 7.827 7.808 0.019
RESID 26 (E): N 120.985 120.985 119.891 1.094
RESID 26 (E): HA 3.971 3.971 4.131 -0.160
RESID 26 (E): CA 58.501 58.501 58.269 0.232
RESID 26 (E): CB 30.088 30.088 30.299 -0.211
RESID 26 (E): H 7.532 7.532 8.039 -0.507
RESID 27 (T): N 115.986 115.986 108.314 7.672
RESID 27 (T): HA 4.085 4.085 4.230 -0.145
RESID 27 (T): CA 59.365 59.365 61.523 -2.158
RESID 27 (T): CB 69.151 69.151 69.601 -0.450
RESID 27 (T): H 8.719 8.719 8.083 0.636
RESID 28 (Q): N 122.144 122.144 120.121 2.023
RESID 28 (Q): HA 3.654 3.654 4.439 -0.785
RESID 28 (Q): CA 57.220 57.220 55.750 1.470
RESID 28 (Q): CB 27.060 27.060 28.003 -0.943
RESID 28 (Q): H 7.963 7.963 7.996 -0.033
RESID 29 (Y): N 114.355 114.355 119.830 -5.475
RESID 29 (Y): HA 4.429 4.429 4.972 -0.543
RESID 29 (Y): CA 55.457 55.457 53.306 2.151
RESID 29 (Y): CB 38.997 38.997 38.013 0.984
RESID 29 (Y): H 7.680 7.680 7.704 -0.024
RESID 30 (P): HA 4.074 4.074 4.366 -0.292
RESID 30 (P): CA 62.403 62.403 63.125 -0.722
RESID 30 (P): CB 31.686 31.686 30.885 0.801
RESID 31 (D): N 123.957 123.957 122.456 1.501
RESID 31 (D): HA 4.191 4.191 4.849 -0.658
RESID 31 (D): CA 52.813 52.813 53.124 -0.312
RESID 31 (D): CB 41.087 41.087 44.812 -3.725
RESID 31 (D): H 8.496 8.496 7.898 0.598
RESID 32 (V): N 117.950 117.950 119.062 -1.112
RESID 32 (V): HA 3.198 3.198 3.668 -0.470
RESID 32 (V): CA 66.250 66.250 65.957 0.293
RESID 32 (V): CB 31.493 31.493 31.780 -0.287
RESID 32 (V): H 8.162 8.162 8.366 -0.204
RESID 33 (F): N 120.199 120.199 118.404 1.795
RESID 33 (F): HA 4.036 4.036 4.242 -0.206
RESID 33 (F): CA 60.514 60.514 60.789 -0.276
RESID 33 (F): CB 37.933 37.933 38.451 -0.518
RESID 33 (F): H 6.841 6.841 8.324 -1.483
RESID 34 (A): N 123.742 123.742 121.404 2.338
RESID 34 (A): HA 3.882 3.882 4.043 -0.161
RESID 34 (A): CA 55.142 55.142 54.112 1.030
RESID 34 (A): CB 18.559 18.559 19.352 -0.793
RESID 34 (A): H 8.139 8.139 7.997 0.142
RESID 35 (R): N 116.197 116.197 118.505 -2.308
RESID 35 (R): HA 3.554 3.554 3.837 -0.283
RESID 35 (R): CA 60.747 60.747 59.198 1.549
RESID 35 (R): CB 31.170 31.170 29.616 1.554
RESID 35 (R): H 8.281 8.281 7.833 0.448
RESID 36 (E): N 119.133 119.133 118.142 0.991
RESID 36 (E): HA 3.697 3.697 4.013 -0.316
RESID 36 (E): CA 59.710 59.710 58.801 0.909
RESID 36 (E): CB 29.450 29.450 29.483 -0.033
RESID 36 (E): H 8.382 8.382 8.424 -0.042
RESID 37 (R): N 119.597 119.597 118.792 0.805
RESID 37 (R): HA 3.912 3.912 4.220 -0.308
RESID 37 (R): CA 59.693 59.693 58.790 0.903
RESID 37 (R): CB 30.003 30.003 30.884 -0.881
RESID 37 (R): H 7.707 7.707 7.600 0.107
RESID 38 (V): N 119.099 119.099 116.908 2.191
RESID 38 (V): HA 3.775 3.775 3.682 0.093
RESID 38 (V): CA 65.819 65.819 65.832 -0.013
RESID 38 (V): CB 31.643 31.643 31.304 0.339
RESID 38 (V): H 7.630 7.630 8.114 -0.484
RESID 39 (A): N 124.624 124.624 122.489 2.135
RESID 39 (A): HA 3.691 3.691 3.965 -0.274
RESID 39 (A): CA 56.414 56.414 54.967 1.447
RESID 39 (A): CB 18.250 18.250 18.270 -0.020
RESID 39 (A): H 8.196 8.196 8.045 0.151
RESID 40 (D): N 115.786 115.786 116.326 -0.540
RESID 40 (D): HA 4.197 4.197 4.583 -0.386
RESID 40 (D): CA 56.815 56.815 55.977 0.838
RESID 40 (D): CB 41.307 41.307 41.113 0.194
RESID 40 (D): H 7.510 7.510 8.176 -0.666
RESID 41 (Q): N 118.952 118.952 117.850 1.102
RESID 41 (Q): HA 3.835 3.835 4.194 -0.359
RESID 41 (Q): CA 59.319 59.319 58.058 1.261
RESID 41 (Q): CB 29.565 29.565 29.631 -0.066
RESID 41 (Q): H 7.643 7.643 7.864 -0.221
RESID 42 (I): N 108.381 108.381 110.554 -2.173
RESID 42 (I): HA 4.392 4.392 4.447 -0.055
RESID 42 (I): CA 60.792 60.792 61.040 -0.248
RESID 42 (I): CB 38.442 38.442 38.984 -0.542
RESID 42 (I): H 8.076 8.076 7.574 0.502
RESID 43 (R): N 119.055 119.055 118.974 0.081
RESID 43 (R): HA 3.738 3.738 4.082 -0.344
RESID 43 (R): CA 56.823 56.823 56.486 0.337
RESID 43 (R): CB 26.066 26.066 27.573 -1.507
RESID 43 (R): H 7.588 7.588 7.554 0.034
RESID 44 (L): N 119.135 119.135 119.655 -0.520
RESID 44 (L): HA 4.568 4.568 4.735 -0.167
RESID 44 (L): CA 52.996 52.996 53.240 -0.244
RESID 44 (L): CB 47.600 47.600 45.146 2.454
RESID 44 (L): H 7.648 7.648 8.308 -0.660
RESID 45 (Q): N 118.784 118.784 119.594 -0.810
RESID 45 (Q): HA 4.065 4.065 4.255 -0.190
RESID 45 (Q): CA 56.327 56.327 57.014 -0.687
RESID 45 (Q): CB 29.802 29.802 29.764 0.038
RESID 45 (Q): H 8.107 8.107 8.432 -0.325
RESID 46 (E): N 125.074 125.074 125.412 -0.338
RESID 46 (E): HA 3.543 3.543 4.022 -0.479
RESID 46 (E): CA 61.163 61.163 59.397 1.766
RESID 46 (E): CB 28.636 28.636 29.263 -0.627
RESID 46 (E): H 9.097 9.097 8.846 0.251
RESID 47 (S): N 113.706 113.706 113.682 0.024
RESID 47 (S): HA 3.828 3.828 4.348 -0.520
RESID 47 (S): CA 61.464 61.464 59.370 2.094
RESID 47 (S): CB 61.867 61.867 62.962 -1.095
RESID 47 (S): H 8.533 8.533 8.172 0.361
RESID 48 (R): N 121.795 121.795 121.452 0.343
RESID 48 (R): HA 4.048 4.048 4.209 -0.161
RESID 48 (R): CA 58.156 58.156 58.245 -0.089
RESID 48 (R): CB 29.475 29.475 29.727 -0.252
RESID 48 (R): H 7.153 7.153 7.994 -0.841
RESID 49 (I): N 121.647 121.647 121.361 0.286
RESID 49 (I): HA 3.635 3.635 3.978 -0.343
RESID 49 (I): CA 64.513 64.513 64.543 -0.031
RESID 49 (I): CB 36.823 36.823 37.924 -1.101
RESID 49 (I): H 7.613 7.613 8.247 -0.634
RESID 50 (Q): N 118.579 118.579 118.709 -0.130
RESID 50 (Q): HA 4.133 4.133 4.146 -0.013
RESID 50 (Q): CA 60.473 60.473 59.256 1.217
RESID 50 (Q): CB 29.032 29.032 28.303 0.729
RESID 50 (Q): H 8.051 8.051 8.172 -0.121
RESID 51 (V): N 120.580 120.580 115.696 4.884
RESID 51 (V): HA 3.443 3.443 3.800 -0.357
RESID 51 (V): CA 67.087 67.087 64.745 2.342
RESID 51 (V): CB 32.278 32.278 30.625 1.653
RESID 51 (V): H 7.372 7.372 7.766 -0.394
RESID 52 (W): N 121.485 121.485 120.057 1.428
RESID 52 (W): HA 3.774 3.774 4.539 -0.765
RESID 52 (W): CA 63.502 63.502 58.681 4.821
RESID 52 (W): CB 28.388 28.388 29.570 -1.182
RESID 52 (W): H 8.135 8.135 7.267 0.868
RESID 53 (F): N 118.122 118.122 121.016 -2.894
RESID 53 (F): HA 3.421 3.421 4.212 -0.791
RESID 53 (F): CA 63.987 63.987 59.815 4.172
RESID 53 (F): CB 39.352 39.352 38.970 0.382
RESID 53 (F): H 8.764 8.764 8.470 0.294
RESID 54 (K): N 120.838 120.838 118.451 2.387
RESID 54 (K): HA 3.715 3.715 3.849 -0.134
RESID 54 (K): CA 60.677 60.677 57.166 3.511
RESID 54 (K): CB 32.191 32.191 32.400 -0.209
RESID 54 (K): H 7.947 7.947 7.617 0.330
RESID 55 (N): N 118.986 118.986 119.797 -0.811
RESID 55 (N): HA 4.121 4.121 4.385 -0.264
RESID 55 (N): CA 55.695 55.695 57.239 -1.544
RESID 55 (N): CB 37.740 37.740 38.630 -0.889
RESID 55 (N): H 7.953 7.953 8.428 -0.475
RESID 56 (R): N 124.991 124.991 119.326 5.665
RESID 56 (R): HA 3.282 3.282 4.125 -0.843
RESID 56 (R): CA 56.848 56.848 57.895 -1.046
RESID 56 (R): CB 27.672 27.672 30.266 -2.594
RESID 56 (R): H 8.263 8.263 8.249 0.014
RESID 57 (R): N 120.173 120.173 119.717 0.456
RESID 57 (R): HA 3.789 3.789 3.450 0.339
RESID 57 (R): CA 61.179 61.179 58.380 2.799
RESID 57 (R): CB 31.525 31.525 29.466 2.059
RESID 57 (R): H 8.343 8.343 7.633 0.710
RESID 58 (A): N 121.602 121.602 119.304 2.298
RESID 58 (A): HA 3.911 3.911 4.479 -0.568
RESID 58 (A): CA 55.341 55.341 53.762 1.579
RESID 58 (A): CB 17.776 17.776 19.145 -1.369
RESID 58 (A): H 7.179 7.179 8.081 -0.902
RESID 59 (K): N 119.515 119.515 120.812 -1.297
RESID 59 (K): HA 3.730 3.730 3.991 -0.261
RESID 59 (K): CA 59.325 59.325 58.379 0.946
RESID 59 (K): CB 32.573 32.573 31.789 0.784
RESID 59 (K): H 7.463 7.463 7.665 -0.202
RESID 60 (Y): N 120.152 120.152 119.252 0.900
RESID 60 (Y): HA 4.160 4.160 4.069 0.091
RESID 60 (Y): CA 61.014 61.014 59.822 1.192
RESID 60 (Y): CB 38.810 38.810 37.335 1.475
RESID 60 (Y): H 7.874 7.874 7.869 0.005
RESID 61 (R): N 118.122 118.122 118.528 -0.406
RESID 61 (R): HA 3.831 3.831 3.544 0.287
RESID 61 (R): CA 59.199 59.199 57.568 1.631
RESID 61 (R): CB 30.310 30.310 29.419 0.891
RESID 61 (R): H 7.943 7.943 7.507 0.436
RESID 62 (L): N 119.191 119.191 119.791 -0.600
RESID 62 (L): HA 3.930 3.930 4.016 -0.086
RESID 62 (L): CA 57.121 57.121 57.809 -0.689
RESID 62 (L): CB 42.109 42.109 41.480 0.629
RESID 62 (L): H 7.407 7.407 7.559 -0.152
RESID 63 (Q): N 118.201 118.201 116.966 1.235
RESID 63 (Q): HA 3.873 3.873 4.014 -0.141
RESID 63 (Q): CA 57.338 57.338 58.362 -1.024
RESID 63 (Q): CB 28.871 28.871 28.001 0.870
RESID 63 (Q): H 7.676 7.676 8.310 -0.634
RESID 64 (E): N 120.152 120.152 119.614 0.538
RESID 64 (E): HA 3.800 3.800 3.917 -0.117
RESID 64 (E): CA 57.503 57.503 59.065 -1.562
RESID 64 (E): CB 30.187 30.187 29.530 0.657
RESID 64 (E): H 7.808 7.808 7.673 0.135
RESID 65 (K): N 120.364 120.364 115.104 5.260
RESID 65 (K): HA 3.986 3.986 4.287 -0.301
RESID 65 (K): CA 56.871 56.871 57.288 -0.417
RESID 65 (K): CB 32.473 32.473 32.504 -0.031
RESID 65 (K): H 7.695 7.695 7.321 0.374
RESID 66 (Q): N 120.265 120.265 120.031 0.234
RESID 66 (Q): HA 4.028 4.028 4.191 -0.163
RESID 66 (Q): CA 55.796 55.796 57.997 -2.201
RESID 66 (Q): CB 29.299 29.299 29.380 -0.081
RESID 66 (Q): H 7.906 7.906 7.722 0.184
RESID 67 (K): N 124.357 124.357 119.865 4.492
RESID 67 (K): HA 4.316 4.316 4.764 -0.448
RESID 67 (K): CA 54.596 54.596 53.458 1.138
RESID 67 (K): CB 32.457 32.457 32.411 0.046
RESID 67 (K): H 7.963 7.963 7.909 0.054
N HA C CA CB H
RESID 3 (R): 0.546 -0.464 ----- -0.033 -1.382 0.143
RESID 4 (K): 0.175 -0.185 ----- -1.967 0.383 -0.756
RESID 5 (N): 5.792 -0.349 ----- -0.601 -0.961 -0.296
RESID 6 (R): 2.717 -0.809 ----- 1.662 -0.914 -0.136
RESID 7 (R): 3.731 -0.296 ----- 0.116 -0.735 -0.329
RESID 8 (E): -0.812 -0.248 ----- 0.160 0.495 -0.548
RESID 9 (R): 3.585 -0.049 ----- -1.251 0.586 0.113
RESID 10 (T): 8.468 -0.267 ----- 0.897 1.008 0.904
RESID 11 (T): 1.294 0.053 ----- -3.200 1.452 -0.396
RESID 12 (Y): 7.385 -0.198 ----- 0.847 1.579 0.895
RESID 13 (S): 1.374 -0.529 ----- 1.380 1.159 0.889
RESID 14 (R): 0.438 -0.534 ----- 1.898 -0.737 0.022
RESID 15 (Q): -1.472 -0.048 ----- 0.228 0.301 0.823
RESID 16 (Q): 0.972 -0.475 ----- 0.890 0.541 -1.010
RESID 17 (L): 1.670 -0.971 ----- 1.833 -0.283 0.748
RESID 18 (E): -2.934 -0.399 ----- 0.139 -0.164 -0.068
RESID 19 (I): 2.313 -0.329 ----- -1.331 0.100 -0.632
RESID 20 (L): 5.225 -1.249 ----- 2.090 -1.710 0.235
RESID 21 (E): -1.365 -0.097 ----- -0.532 -0.744 0.290
RESID 22 (T): 3.140 -0.569 ----- 1.521 -1.051 -0.794
RESID 23 (L): 0.334 0.053 ----- 0.147 -1.159 -0.192
RESID 24 (F): 1.842 0.212 ----- 0.484 0.056 0.371
RESID 25 (N): -2.469 -0.229 ----- 0.364 -0.161 0.019
RESID 26 (E): 1.094 -0.160 ----- 0.232 -0.211 -0.507
RESID 27 (T): 7.672 -0.145 ----- -2.158 -0.450 0.636
RESID 28 (Q): 2.023 -0.785 ----- 1.470 -0.943 -0.033
RESID 29 (Y): -5.475 -0.543 ----- 2.151 0.984 -0.024
RESID 30 (P): ----- -0.292 ----- -0.722 0.801 -----
RESID 31 (D): 1.501 -0.658 ----- -0.312 -3.725 0.598
RESID 32 (V): -1.112 -0.470 ----- 0.293 -0.287 -0.204
RESID 33 (F): 1.795 -0.206 ----- -0.276 -0.518 -1.483
RESID 34 (A): 2.338 -0.161 ----- 1.030 -0.793 0.142
RESID 35 (R): -2.308 -0.283 ----- 1.549 1.554 0.448
RESID 36 (E): 0.991 -0.316 ----- 0.909 -0.033 -0.042
RESID 37 (R): 0.805 -0.308 ----- 0.903 -0.881 0.107
RESID 38 (V): 2.191 0.093 ----- -0.013 0.339 -0.484
RESID 39 (A): 2.135 -0.274 ----- 1.447 -0.020 0.151
RESID 40 (D): -0.540 -0.386 ----- 0.838 0.194 -0.666
RESID 41 (Q): 1.102 -0.359 ----- 1.261 -0.066 -0.221
RESID 42 (I): -2.173 -0.055 ----- -0.248 -0.542 0.502
RESID 43 (R): 0.081 -0.344 ----- 0.337 -1.507 0.034
RESID 44 (L): -0.520 -0.167 ----- -0.244 2.454 -0.660
RESID 45 (Q): -0.810 -0.190 ----- -0.687 0.038 -0.325
RESID 46 (E): -0.338 -0.479 ----- 1.766 -0.627 0.251
RESID 47 (S): 0.024 -0.520 ----- 2.094 -1.095 0.361
RESID 48 (R): 0.343 -0.161 ----- -0.089 -0.252 -0.841
RESID 49 (I): 0.286 -0.343 ----- -0.031 -1.101 -0.634
RESID 50 (Q): -0.130 -0.013 ----- 1.217 0.729 -0.121
RESID 51 (V): 4.884 -0.357 ----- 2.342 1.653 -0.394
RESID 52 (W): 1.428 -0.765 ----- 4.821 -1.182 0.868
RESID 53 (F): -2.894 -0.791 ----- 4.172 0.382 0.294
RESID 54 (K): 2.387 -0.134 ----- 3.511 -0.209 0.330
RESID 55 (N): -0.811 -0.264 ----- -1.544 -0.889 -0.475
RESID 56 (R): 5.665 -0.843 ----- -1.046 -2.594 0.014
RESID 57 (R): 0.456 0.339 ----- 2.799 2.059 0.710
RESID 58 (A): 2.298 -0.568 ----- 1.579 -1.369 -0.902
RESID 59 (K): -1.297 -0.261 ----- 0.946 0.784 -0.202
RESID 60 (Y): 0.900 0.091 ----- 1.192 1.475 0.005
RESID 61 (R): -0.406 0.287 ----- 1.631 0.891 0.436
RESID 62 (L): -0.600 -0.086 ----- -0.689 0.629 -0.152
RESID 63 (Q): 1.235 -0.141 ----- -1.024 0.870 -0.634
RESID 64 (E): 0.538 -0.117 ----- -1.562 0.657 0.135
RESID 65 (K): 5.260 -0.301 ----- -0.417 -0.031 0.374
RESID 66 (Q): 0.234 -0.163 ----- -2.201 -0.081 0.184
RESID 67 (K): 4.492 -0.448 ----- 1.138 0.046 0.054
DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 64 Average Difference: -1.198 +/- 2.632 ppm
DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 66 Average Difference: 0.307 +/- 0.290 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.548 ppm Count: 66 Average Difference: -0.520 +/- 1.470 ppm
DATA CS_STAT_INFO CB RMS: 1.084 ppm Count: 66 Average Difference: 0.055 +/- 1.091 ppm
DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 64 Average Difference: 0.032 +/- 0.521 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.583 -0.349
RESID 2 (P): CA 63.216 63.216 62.662 0.554
RESID 2 (P): CB 32.566 32.566 30.465 2.101
RESID 3 (R): N 122.101 122.101 121.746 0.355
RESID 3 (R): HA 4.051 4.051 4.244 -0.193
RESID 3 (R): CA 56.508 56.508 56.265 0.243
RESID 3 (R): CB 30.742 30.742 32.168 -1.426
RESID 3 (R): H 8.377 8.377 8.096 0.281
RESID 4 (K): N 123.421 123.421 123.891 -0.470
RESID 4 (K): HA 4.020 4.020 4.451 -0.431
RESID 4 (K): CA 56.582 56.582 57.160 -0.578
RESID 4 (K): CB 33.202 33.202 33.250 -0.048
RESID 4 (K): H 8.278 8.278 8.653 -0.375
RESID 5 (N): N 120.133 120.133 116.103 4.030
RESID 5 (N): HA 4.420 4.420 4.815 -0.395
RESID 5 (N): CA 53.372 53.372 53.714 -0.342
RESID 5 (N): CB 38.896 38.896 40.697 -1.801
RESID 5 (N): H 8.318 8.318 8.349 -0.031
RESID 6 (R): N 121.990 121.990 119.636 2.354
RESID 6 (R): HA 4.039 4.039 4.353 -0.314
RESID 6 (R): CA 56.539 56.539 55.877 0.662
RESID 6 (R): CB 30.729 30.729 31.166 -0.437
RESID 6 (R): H 8.185 8.185 8.167 0.018
RESID 7 (R): N 122.520 122.520 119.352 3.168
RESID 7 (R): HA 4.010 4.010 4.064 -0.054
RESID 7 (R): CA 56.473 56.473 56.859 -0.386
RESID 7 (R): CB 30.901 30.901 28.939 1.962
RESID 7 (R): H 8.237 8.237 8.598 -0.361
RESID 8 (E): N 121.543 121.543 117.519 4.024
RESID 8 (E): HA 4.019 4.019 4.127 -0.108
RESID 8 (E): CA 56.546 56.546 54.117 2.429
RESID 8 (E): CB 30.559 30.559 31.149 -0.590
RESID 8 (E): H 7.971 7.971 7.777 0.194
RESID 9 (R): N 122.730 122.730 119.357 3.373
RESID 9 (R): HA 4.151 4.151 4.069 0.082
RESID 9 (R): CA 56.395 56.395 58.433 -2.038
RESID 9 (R): CB 30.953 30.953 30.672 0.281
RESID 9 (R): H 8.290 8.290 8.409 -0.119
RESID 10 (T): N 116.410 116.410 106.770 9.640
RESID 10 (T): HA 4.073 4.073 4.329 -0.256
RESID 10 (T): CA 62.073 62.073 60.919 1.154
RESID 10 (T): CB 70.102 70.102 69.287 0.815
RESID 10 (T): H 8.132 8.132 7.341 0.791
RESID 11 (T): N 117.607 117.607 112.875 4.732
RESID 11 (T): HA 4.101 4.101 3.941 0.160
RESID 11 (T): CA 61.581 61.581 64.174 -2.593
RESID 11 (T): CB 70.193 70.193 68.983 1.210
RESID 11 (T): H 7.868 7.868 8.333 -0.465
RESID 12 (Y): N 122.200 122.200 119.436 2.764
RESID 12 (Y): HA 4.598 4.598 4.652 -0.054
RESID 12 (Y): CA 57.101 57.101 57.668 -0.567
RESID 12 (Y): CB 40.517 40.517 41.109 -0.593
RESID 12 (Y): H 8.053 8.053 7.629 0.424
RESID 13 (S): N 119.084 119.084 117.929 1.155
RESID 13 (S): HA 4.340 4.340 4.986 -0.646
RESID 13 (S): CA 56.906 56.906 56.699 0.207
RESID 13 (S): CB 65.860 65.860 65.348 0.512
RESID 13 (S): H 8.976 8.976 8.722 0.254
RESID 14 (R): N 121.463 121.463 122.177 -0.714
RESID 14 (R): HA 3.750 3.750 4.311 -0.561
RESID 14 (R): CA 59.978 59.978 57.981 1.997
RESID 14 (R): CB 29.445 29.445 30.150 -0.705
RESID 14 (R): H 8.824 8.824 8.845 -0.021
RESID 15 (Q): N 117.760 117.760 119.269 -1.509
RESID 15 (Q): HA 3.817 3.817 3.995 -0.178
RESID 15 (Q): CA 59.606 59.606 59.097 0.509
RESID 15 (Q): CB 28.230 28.230 27.691 0.539
RESID 15 (Q): H 8.341 8.341 7.818 0.523
RESID 16 (Q): N 117.933 117.933 117.269 0.664
RESID 16 (Q): HA 3.502 3.502 4.063 -0.561
RESID 16 (Q): CA 59.533 59.533 58.334 1.199
RESID 16 (Q): CB 28.430 28.430 28.012 0.418
RESID 16 (Q): H 7.487 7.487 8.413 -0.926
RESID 17 (L): N 117.025 117.025 116.527 0.498
RESID 17 (L): HA 3.372 3.372 4.388 -1.016
RESID 17 (L): CA 57.761 57.761 55.712 2.050
RESID 17 (L): CB 41.492 41.492 42.188 -0.696
RESID 17 (L): H 8.070 8.070 7.691 0.379
RESID 18 (E): N 118.469 118.469 121.417 -2.948
RESID 18 (E): HA 3.730 3.730 4.130 -0.400
RESID 18 (E): CA 59.767 59.767 59.532 0.235
RESID 18 (E): CB 29.551 29.551 29.740 -0.189
RESID 18 (E): H 7.857 7.857 7.938 -0.081
RESID 19 (I): N 121.154 121.154 118.906 2.248
RESID 19 (I): HA 3.420 3.420 3.752 -0.332
RESID 19 (I): CA 64.537 64.537 65.871 -1.334
RESID 19 (I): CB 37.691 37.691 37.615 0.076
RESID 19 (I): H 7.076 7.076 7.720 -0.644
RESID 20 (L): N 122.911 122.911 117.200 5.711
RESID 20 (L): HA 3.324 3.324 4.561 -1.237
RESID 20 (L): CA 58.717 58.717 56.709 2.008
RESID 20 (L): CB 38.562 38.562 40.185 -1.623
RESID 20 (L): H 7.600 7.600 7.311 0.289
RESID 21 (E): N 118.448 118.448 120.269 -1.821
RESID 21 (E): HA 4.012 4.012 4.152 -0.140
RESID 21 (E): CA 58.928 58.928 59.474 -0.546
RESID 21 (E): CB 29.141 29.141 29.659 -0.518
RESID 21 (E): H 8.354 8.354 7.996 0.358
RESID 22 (T): N 116.336 116.336 113.387 2.949
RESID 22 (T): HA 3.745 3.745 4.325 -0.580
RESID 22 (T): CA 67.433 67.433 65.882 1.551
RESID 22 (T): CB 68.490 68.490 69.199 -0.709
RESID 22 (T): H 7.703 7.703 8.473 -0.769
RESID 23 (L): N 123.532 123.532 122.934 0.598
RESID 23 (L): HA 4.199 4.199 4.145 0.054
RESID 23 (L): CA 58.295 58.295 58.120 0.175
RESID 23 (L): CB 40.837 40.837 42.042 -1.205
RESID 23 (L): H 7.501 7.501 7.668 -0.167
RESID 24 (F): N 120.756 120.756 118.787 1.969
RESID 24 (F): HA 4.435 4.435 4.213 0.222
RESID 24 (F): CA 61.332 61.332 60.812 0.520
RESID 24 (F): CB 38.978 38.978 38.928 0.050
RESID 24 (F): H 8.708 8.708 8.308 0.400
RESID 25 (N): N 113.604 113.604 116.146 -2.542
RESID 25 (N): HA 4.074 4.074 4.290 -0.216
RESID 25 (N): CA 55.349 55.349 54.956 0.392
RESID 25 (N): CB 38.800 38.800 39.330 -0.530
RESID 25 (N): H 7.827 7.827 7.810 0.017
RESID 26 (E): N 120.985 120.985 119.725 1.260
RESID 26 (E): HA 3.971 3.971 4.128 -0.157
RESID 26 (E): CA 58.501 58.501 58.448 0.053
RESID 26 (E): CB 30.088 30.088 30.247 -0.159
RESID 26 (E): H 7.532 7.532 8.089 -0.557
RESID 27 (T): N 115.986 115.986 107.793 8.193
RESID 27 (T): HA 4.085 4.085 4.241 -0.156
RESID 27 (T): CA 59.365 59.365 61.081 -1.716
RESID 27 (T): CB 69.151 69.151 69.527 -0.376
RESID 27 (T): H 8.719 8.719 7.857 0.862
RESID 28 (Q): N 122.144 122.144 119.235 2.909
RESID 28 (Q): HA 3.654 3.654 4.485 -0.831
RESID 28 (Q): CA 57.220 57.220 55.379 1.841
RESID 28 (Q): CB 27.060 27.060 28.320 -1.260
RESID 28 (Q): H 7.963 7.963 8.099 -0.136
RESID 29 (Y): N 114.355 114.355 120.128 -5.773
RESID 29 (Y): HA 4.429 4.429 4.910 -0.481
RESID 29 (Y): CA 55.457 55.457 53.227 2.230
RESID 29 (Y): CB 38.997 38.997 37.975 1.022
RESID 29 (Y): H 7.680 7.680 7.660 0.020
RESID 30 (P): HA 4.074 4.074 4.359 -0.285
RESID 30 (P): CA 62.403 62.403 63.119 -0.716
RESID 30 (P): CB 31.686 31.686 30.980 0.706
RESID 31 (D): N 123.957 123.957 122.874 1.083
RESID 31 (D): HA 4.191 4.191 4.827 -0.636
RESID 31 (D): CA 52.813 52.813 52.837 -0.024
RESID 31 (D): CB 41.087 41.087 44.929 -3.842
RESID 31 (D): H 8.496 8.496 8.059 0.437
RESID 32 (V): N 117.950 117.950 119.410 -1.460
RESID 32 (V): HA 3.198 3.198 3.696 -0.498
RESID 32 (V): CA 66.250 66.250 66.495 -0.245
RESID 32 (V): CB 31.493 31.493 31.444 0.049
RESID 32 (V): H 8.162 8.162 8.445 -0.283
RESID 33 (F): N 120.199 120.199 120.287 -0.088
RESID 33 (F): HA 4.036 4.036 4.250 -0.214
RESID 33 (F): CA 60.514 60.514 60.853 -0.339
RESID 33 (F): CB 37.933 37.933 38.556 -0.623
RESID 33 (F): H 6.841 6.841 8.521 -1.680
RESID 34 (A): N 123.742 123.742 122.998 0.744
RESID 34 (A): HA 3.882 3.882 3.972 -0.090
RESID 34 (A): CA 55.142 55.142 54.554 0.588
RESID 34 (A): CB 18.559 18.559 19.471 -0.912
RESID 34 (A): H 8.139 8.139 8.206 -0.067
RESID 35 (R): N 116.197 116.197 118.387 -2.190
RESID 35 (R): HA 3.554 3.554 3.803 -0.249
RESID 35 (R): CA 60.747 60.747 59.184 1.562
RESID 35 (R): CB 31.170 31.170 29.574 1.596
RESID 35 (R): H 8.281 8.281 7.885 0.396
RESID 36 (E): N 119.133 119.133 118.111 1.022
RESID 36 (E): HA 3.697 3.697 4.000 -0.303
RESID 36 (E): CA 59.710 59.710 58.653 1.057
RESID 36 (E): CB 29.450 29.450 29.494 -0.043
RESID 36 (E): H 8.382 8.382 8.424 -0.042
RESID 37 (R): N 119.597 119.597 118.961 0.636
RESID 37 (R): HA 3.912 3.912 4.143 -0.231
RESID 37 (R): CA 59.693 59.693 58.830 0.863
RESID 37 (R): CB 30.003 30.003 30.707 -0.704
RESID 37 (R): H 7.707 7.707 7.551 0.156
RESID 38 (V): N 119.099 119.099 118.234 0.865
RESID 38 (V): HA 3.775 3.775 3.724 0.051
RESID 38 (V): CA 65.819 65.819 65.382 0.437
RESID 38 (V): CB 31.643 31.643 30.345 1.298
RESID 38 (V): H 7.630 7.630 8.085 -0.455
RESID 39 (A): N 124.624 124.624 122.808 1.816
RESID 39 (A): HA 3.691 3.691 3.983 -0.292
RESID 39 (A): CA 56.414 56.414 55.105 1.309
RESID 39 (A): CB 18.250 18.250 18.313 -0.063
RESID 39 (A): H 8.196 8.196 7.912 0.284
RESID 40 (D): N 115.786 115.786 116.054 -0.268
RESID 40 (D): HA 4.197 4.197 4.678 -0.481
RESID 40 (D): CA 56.815 56.815 55.742 1.073
RESID 40 (D): CB 41.307 41.307 41.129 0.178
RESID 40 (D): H 7.510 7.510 8.181 -0.671
RESID 41 (Q): N 118.952 118.952 118.157 0.795
RESID 41 (Q): HA 3.835 3.835 4.227 -0.392
RESID 41 (Q): CA 59.319 59.319 57.916 1.403
RESID 41 (Q): CB 29.565 29.565 29.459 0.106
RESID 41 (Q): H 7.643 7.643 7.785 -0.142
RESID 42 (I): N 108.381 108.381 112.291 -3.910
RESID 42 (I): HA 4.392 4.392 4.425 -0.033
RESID 42 (I): CA 60.792 60.792 61.112 -0.320
RESID 42 (I): CB 38.442 38.442 38.630 -0.188
RESID 42 (I): H 8.076 8.076 7.570 0.506
RESID 43 (R): N 119.055 119.055 118.582 0.473
RESID 43 (R): HA 3.738 3.738 4.067 -0.329
RESID 43 (R): CA 56.823 56.823 56.487 0.336
RESID 43 (R): CB 26.066 26.066 27.907 -1.841
RESID 43 (R): H 7.588 7.588 7.616 -0.028
RESID 44 (L): N 119.135 119.135 119.062 0.073
RESID 44 (L): HA 4.568 4.568 4.687 -0.119
RESID 44 (L): CA 52.996 52.996 53.412 -0.416
RESID 44 (L): CB 47.600 47.600 45.419 2.181
RESID 44 (L): H 7.648 7.648 8.383 -0.735
RESID 45 (Q): N 118.784 118.784 120.244 -1.460
RESID 45 (Q): HA 4.065 4.065 4.300 -0.235
RESID 45 (Q): CA 56.327 56.327 56.542 -0.215
RESID 45 (Q): CB 29.802 29.802 29.534 0.268
RESID 45 (Q): H 8.107 8.107 8.434 -0.327
RESID 46 (E): N 125.074 125.074 124.434 0.640
RESID 46 (E): HA 3.543 3.543 4.052 -0.509
RESID 46 (E): CA 61.163 61.163 59.242 1.921
RESID 46 (E): CB 28.636 28.636 29.305 -0.669
RESID 46 (E): H 9.097 9.097 8.818 0.279
RESID 47 (S): N 113.706 113.706 114.060 -0.354
RESID 47 (S): HA 3.828 3.828 4.351 -0.523
RESID 47 (S): CA 61.464 61.464 60.130 1.334
RESID 47 (S): CB 61.867 61.867 63.228 -1.361
RESID 47 (S): H 8.533 8.533 8.078 0.455
RESID 48 (R): N 121.795 121.795 121.615 0.180
RESID 48 (R): HA 4.048 4.048 4.137 -0.089
RESID 48 (R): CA 58.156 58.156 57.931 0.225
RESID 48 (R): CB 29.475 29.475 29.984 -0.509
RESID 48 (R): H 7.153 7.153 7.789 -0.636
RESID 49 (I): N 121.647 121.647 121.072 0.575
RESID 49 (I): HA 3.635 3.635 3.861 -0.226
RESID 49 (I): CA 64.513 64.513 64.336 0.177
RESID 49 (I): CB 36.823 36.823 37.805 -0.982
RESID 49 (I): H 7.613 7.613 8.053 -0.440
RESID 50 (Q): N 118.579 118.579 118.146 0.433
RESID 50 (Q): HA 4.133 4.133 4.104 0.029
RESID 50 (Q): CA 60.473 60.473 58.746 1.727
RESID 50 (Q): CB 29.032 29.032 28.507 0.525
RESID 50 (Q): H 8.051 8.051 8.219 -0.168
RESID 51 (V): N 120.580 120.580 114.418 6.162
RESID 51 (V): HA 3.443 3.443 3.875 -0.432
RESID 51 (V): CA 67.087 67.087 64.859 2.228
RESID 51 (V): CB 32.278 32.278 31.285 0.993
RESID 51 (V): H 7.372 7.372 7.773 -0.401
RESID 52 (W): N 121.485 121.485 119.918 1.567
RESID 52 (W): HA 3.774 3.774 4.596 -0.822
RESID 52 (W): CA 63.502 63.502 58.088 5.414
RESID 52 (W): CB 28.388 28.388 29.835 -1.447
RESID 52 (W): H 8.135 8.135 6.923 1.212
RESID 53 (F): N 118.122 118.122 121.251 -3.129
RESID 53 (F): HA 3.421 3.421 4.183 -0.762
RESID 53 (F): CA 63.987 63.987 60.030 3.957
RESID 53 (F): CB 39.352 39.352 39.014 0.338
RESID 53 (F): H 8.764 8.764 8.425 0.339
RESID 54 (K): N 120.838 120.838 118.366 2.472
RESID 54 (K): HA 3.715 3.715 3.845 -0.130
RESID 54 (K): CA 60.677 60.677 57.030 3.647
RESID 54 (K): CB 32.191 32.191 32.400 -0.209
RESID 54 (K): H 7.947 7.947 7.628 0.319
RESID 55 (N): N 118.986 118.986 119.673 -0.687
RESID 55 (N): HA 4.121 4.121 4.367 -0.246
RESID 55 (N): CA 55.695 55.695 57.079 -1.384
RESID 55 (N): CB 37.740 37.740 38.555 -0.815
RESID 55 (N): H 7.953 7.953 8.432 -0.479
RESID 56 (R): N 124.991 124.991 119.523 5.468
RESID 56 (R): HA 3.282 3.282 4.135 -0.853
RESID 56 (R): CA 56.848 56.848 57.850 -1.002
RESID 56 (R): CB 27.672 27.672 30.279 -2.607
RESID 56 (R): H 8.263 8.263 8.170 0.093
RESID 57 (R): N 120.173 120.173 119.206 0.967
RESID 57 (R): HA 3.789 3.789 3.416 0.373
RESID 57 (R): CA 61.179 61.179 58.296 2.883
RESID 57 (R): CB 31.525 31.525 29.268 2.257
RESID 57 (R): H 8.343 8.343 7.594 0.749
RESID 58 (A): N 121.602 121.602 119.644 1.958
RESID 58 (A): HA 3.911 3.911 4.525 -0.614
RESID 58 (A): CA 55.341 55.341 54.067 1.274
RESID 58 (A): CB 17.776 17.776 19.075 -1.299
RESID 58 (A): H 7.179 7.179 7.881 -0.702
RESID 59 (K): N 119.515 119.515 120.363 -0.848
RESID 59 (K): HA 3.730 3.730 4.016 -0.286
RESID 59 (K): CA 59.325 59.325 58.658 0.667
RESID 59 (K): CB 32.573 32.573 31.586 0.987
RESID 59 (K): H 7.463 7.463 7.565 -0.102
RESID 60 (Y): N 120.152 120.152 118.740 1.412
RESID 60 (Y): HA 4.160 4.160 4.050 0.110
RESID 60 (Y): CA 61.014 61.014 59.961 1.053
RESID 60 (Y): CB 38.810 38.810 37.392 1.418
RESID 60 (Y): H 7.874 7.874 7.821 0.053
RESID 61 (R): N 118.122 118.122 118.873 -0.751
RESID 61 (R): HA 3.831 3.831 3.488 0.343
RESID 61 (R): CA 59.199 59.199 57.856 1.343
RESID 61 (R): CB 30.310 30.310 29.963 0.347
RESID 61 (R): H 7.943 7.943 7.528 0.415
RESID 62 (L): N 119.191 119.191 120.015 -0.824
RESID 62 (L): HA 3.930 3.930 3.924 0.006
RESID 62 (L): CA 57.121 57.121 57.501 -0.380
RESID 62 (L): CB 42.109 42.109 41.920 0.189
RESID 62 (L): H 7.407 7.407 7.681 -0.274
RESID 63 (Q): N 118.201 118.201 116.152 2.049
RESID 63 (Q): HA 3.873 3.873 4.026 -0.153
RESID 63 (Q): CA 57.338 57.338 58.193 -0.855
RESID 63 (Q): CB 28.871 28.871 28.238 0.632
RESID 63 (Q): H 7.676 7.676 7.946 -0.270
RESID 64 (E): N 120.152 120.152 122.862 -2.710
RESID 64 (E): HA 3.800 3.800 4.006 -0.206
RESID 64 (E): CA 57.503 57.503 59.154 -1.651
RESID 64 (E): CB 30.187 30.187 29.547 0.640
RESID 64 (E): H 7.808 7.808 7.601 0.207
RESID 65 (K): N 120.364 120.364 116.012 4.352
RESID 65 (K): HA 3.986 3.986 4.053 -0.067
RESID 65 (K): CA 56.871 56.871 58.421 -1.550
RESID 65 (K): CB 32.473 32.473 31.814 0.659
RESID 65 (K): H 7.695 7.695 7.594 0.101
RESID 66 (Q): N 120.265 120.265 118.924 1.341
RESID 66 (Q): HA 4.028 4.028 4.154 -0.126
RESID 66 (Q): CA 55.796 55.796 57.673 -1.877
RESID 66 (Q): CB 29.299 29.299 29.165 0.134
RESID 66 (Q): H 7.906 7.906 7.599 0.307
RESID 67 (K): N 124.357 124.357 119.607 4.750
RESID 67 (K): HA 4.316 4.316 4.364 -0.048
RESID 67 (K): CA 54.596 54.596 55.365 -0.769
RESID 67 (K): CB 32.457 32.457 32.622 -0.165
RESID 67 (K): H 7.963 7.963 8.066 -0.103
N HA C CA CB H
RESID 3 (R): 0.355 -0.193 ----- 0.243 -1.426 0.281
RESID 4 (K): -0.470 -0.431 ----- -0.578 -0.048 -0.375
RESID 5 (N): 4.030 -0.395 ----- -0.342 -1.801 -0.031
RESID 6 (R): 2.354 -0.314 ----- 0.662 -0.437 0.018
RESID 7 (R): 3.168 -0.054 ----- -0.386 1.962 -0.361
RESID 8 (E): 4.024 -0.108 ----- 2.429 -0.590 0.194
RESID 9 (R): 3.373 0.082 ----- -2.038 0.281 -0.119
RESID 10 (T): 9.640 -0.256 ----- 1.154 0.815 0.791
RESID 11 (T): 4.732 0.160 ----- -2.593 1.210 -0.465
RESID 12 (Y): 2.764 -0.054 ----- -0.567 -0.593 0.424
RESID 13 (S): 1.155 -0.646 ----- 0.207 0.512 0.254
RESID 14 (R): -0.714 -0.561 ----- 1.997 -0.705 -0.021
RESID 15 (Q): -1.509 -0.178 ----- 0.509 0.539 0.523
RESID 16 (Q): 0.664 -0.561 ----- 1.199 0.418 -0.926
RESID 17 (L): 0.498 -1.016 ----- 2.050 -0.696 0.379
RESID 18 (E): -2.948 -0.400 ----- 0.235 -0.189 -0.081
RESID 19 (I): 2.248 -0.332 ----- -1.334 0.076 -0.644
RESID 20 (L): 5.711 -1.237 ----- 2.008 -1.623 0.289
RESID 21 (E): -1.821 -0.140 ----- -0.546 -0.518 0.358
RESID 22 (T): 2.949 -0.580 ----- 1.551 -0.709 -0.769
RESID 23 (L): 0.598 0.054 ----- 0.175 -1.205 -0.167
RESID 24 (F): 1.969 0.222 ----- 0.520 0.050 0.400
RESID 25 (N): -2.542 -0.216 ----- 0.392 -0.530 0.017
RESID 26 (E): 1.260 -0.157 ----- 0.053 -0.159 -0.557
RESID 27 (T): 8.193 -0.156 ----- -1.716 -0.376 0.862
RESID 28 (Q): 2.909 -0.831 ----- 1.841 -1.260 -0.136
RESID 29 (Y): -5.773 -0.481 ----- 2.230 1.022 0.020
RESID 30 (P): ----- -0.285 ----- -0.716 0.706 -----
RESID 31 (D): 1.083 -0.636 ----- -0.024 -3.842 0.437
RESID 32 (V): -1.460 -0.498 ----- -0.245 0.049 -0.283
RESID 33 (F): -0.088 -0.214 ----- -0.339 -0.623 -1.680
RESID 34 (A): 0.744 -0.090 ----- 0.588 -0.912 -0.067
RESID 35 (R): -2.190 -0.249 ----- 1.562 1.596 0.396
RESID 36 (E): 1.022 -0.303 ----- 1.057 -0.043 -0.042
RESID 37 (R): 0.636 -0.231 ----- 0.863 -0.704 0.156
RESID 38 (V): 0.865 0.051 ----- 0.437 1.298 -0.455
RESID 39 (A): 1.816 -0.292 ----- 1.309 -0.063 0.284
RESID 40 (D): -0.268 -0.481 ----- 1.073 0.178 -0.671
RESID 41 (Q): 0.795 -0.392 ----- 1.403 0.106 -0.142
RESID 42 (I): -3.910 -0.033 ----- -0.320 -0.188 0.506
RESID 43 (R): 0.473 -0.329 ----- 0.336 -1.841 -0.028
RESID 44 (L): 0.073 -0.119 ----- -0.416 2.181 -0.735
RESID 45 (Q): -1.460 -0.235 ----- -0.215 0.268 -0.327
RESID 46 (E): 0.640 -0.509 ----- 1.921 -0.669 0.279
RESID 47 (S): -0.354 -0.523 ----- 1.334 -1.361 0.455
RESID 48 (R): 0.180 -0.089 ----- 0.225 -0.509 -0.636
RESID 49 (I): 0.575 -0.226 ----- 0.177 -0.982 -0.440
RESID 50 (Q): 0.433 0.029 ----- 1.727 0.525 -0.168
RESID 51 (V): 6.162 -0.432 ----- 2.228 0.993 -0.401
RESID 52 (W): 1.567 -0.822 ----- 5.414 -1.447 1.212
RESID 53 (F): -3.129 -0.762 ----- 3.957 0.338 0.339
RESID 54 (K): 2.472 -0.130 ----- 3.647 -0.209 0.319
RESID 55 (N): -0.687 -0.246 ----- -1.384 -0.815 -0.479
RESID 56 (R): 5.468 -0.853 ----- -1.002 -2.607 0.093
RESID 57 (R): 0.967 0.373 ----- 2.883 2.257 0.749
RESID 58 (A): 1.958 -0.614 ----- 1.274 -1.299 -0.702
RESID 59 (K): -0.848 -0.286 ----- 0.667 0.987 -0.102
RESID 60 (Y): 1.412 0.110 ----- 1.053 1.418 0.053
RESID 61 (R): -0.751 0.343 ----- 1.343 0.347 0.415
RESID 62 (L): -0.824 0.006 ----- -0.380 0.189 -0.274
RESID 63 (Q): 2.049 -0.153 ----- -0.855 0.632 -0.270
RESID 64 (E): -2.710 -0.206 ----- -1.651 0.640 0.207
RESID 65 (K): 4.352 -0.067 ----- -1.550 0.659 0.101
RESID 66 (Q): 1.341 -0.126 ----- -1.877 0.134 0.307
RESID 67 (K): 4.750 -0.048 ----- -0.769 -0.165 -0.103
DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 64 Average Difference: -1.093 +/- 2.744 ppm
DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 66 Average Difference: 0.283 +/- 0.305 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.552 ppm Count: 66 Average Difference: -0.525 +/- 1.472 ppm
DATA CS_STAT_INFO CB RMS: 1.112 ppm Count: 66 Average Difference: 0.101 +/- 1.115 ppm
DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 64 Average Difference: 0.024 +/- 0.483 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.464 -0.230
RESID 2 (P): CA 63.216 63.216 63.249 -0.034
RESID 2 (P): CB 32.566 32.566 29.684 2.882
RESID 3 (R): N 122.101 122.101 116.816 5.285
RESID 3 (R): HA 4.051 4.051 4.494 -0.443
RESID 3 (R): CA 56.508 56.508 55.911 0.597
RESID 3 (R): CB 30.742 30.742 31.329 -0.587
RESID 3 (R): H 8.377 8.377 8.330 0.047
RESID 4 (K): N 123.421 123.421 122.793 0.628
RESID 4 (K): HA 4.020 4.020 4.471 -0.451
RESID 4 (K): CA 56.582 56.582 56.866 -0.284
RESID 4 (K): CB 33.202 33.202 33.216 -0.014
RESID 4 (K): H 8.278 8.278 9.243 -0.965
RESID 5 (N): N 120.133 120.133 115.714 4.419
RESID 5 (N): HA 4.420 4.420 4.832 -0.412
RESID 5 (N): CA 53.372 53.372 53.871 -0.499
RESID 5 (N): CB 38.896 38.896 40.957 -2.061
RESID 5 (N): H 8.318 8.318 8.708 -0.390
RESID 6 (R): N 121.990 121.990 118.329 3.661
RESID 6 (R): HA 4.039 4.039 4.379 -0.340
RESID 6 (R): CA 56.539 56.539 56.159 0.380
RESID 6 (R): CB 30.729 30.729 30.997 -0.268
RESID 6 (R): H 8.185 8.185 8.232 -0.047
RESID 7 (R): N 122.520 122.520 122.864 -0.344
RESID 7 (R): HA 4.010 4.010 4.307 -0.297
RESID 7 (R): CA 56.473 56.473 56.889 -0.416
RESID 7 (R): CB 30.901 30.901 31.434 -0.533
RESID 7 (R): H 8.237 8.237 8.434 -0.197
RESID 8 (E): N 121.543 121.543 118.181 3.362
RESID 8 (E): HA 4.019 4.019 3.797 0.222
RESID 8 (E): CA 56.546 56.546 55.210 1.336
RESID 8 (E): CB 30.559 30.559 30.685 -0.126
RESID 8 (E): H 7.971 7.971 8.084 -0.113
RESID 9 (R): N 122.730 122.730 119.616 3.114
RESID 9 (R): HA 4.151 4.151 4.039 0.112
RESID 9 (R): CA 56.395 56.395 58.388 -1.993
RESID 9 (R): CB 30.953 30.953 30.466 0.487
RESID 9 (R): H 8.290 8.290 8.548 -0.258
RESID 10 (T): N 116.410 116.410 106.733 9.677
RESID 10 (T): HA 4.073 4.073 4.337 -0.264
RESID 10 (T): CA 62.073 62.073 60.742 1.331
RESID 10 (T): CB 70.102 70.102 69.088 1.014
RESID 10 (T): H 8.132 8.132 7.300 0.832
RESID 11 (T): N 117.607 117.607 112.660 4.947
RESID 11 (T): HA 4.101 4.101 3.920 0.181
RESID 11 (T): CA 61.581 61.581 64.610 -3.029
RESID 11 (T): CB 70.193 70.193 69.095 1.098
RESID 11 (T): H 7.868 7.868 8.245 -0.377
RESID 12 (Y): N 122.200 122.200 120.021 2.179
RESID 12 (Y): HA 4.598 4.598 4.597 0.001
RESID 12 (Y): CA 57.101 57.101 57.836 -0.735
RESID 12 (Y): CB 40.517 40.517 41.095 -0.578
RESID 12 (Y): H 8.053 8.053 7.665 0.388
RESID 13 (S): N 119.084 119.084 118.976 0.108
RESID 13 (S): HA 4.340 4.340 4.983 -0.643
RESID 13 (S): CA 56.906 56.906 56.389 0.517
RESID 13 (S): CB 65.860 65.860 66.259 -0.399
RESID 13 (S): H 8.976 8.976 8.305 0.671
RESID 14 (R): N 121.463 121.463 120.158 1.305
RESID 14 (R): HA 3.750 3.750 4.296 -0.546
RESID 14 (R): CA 59.978 59.978 58.363 1.615
RESID 14 (R): CB 29.445 29.445 30.097 -0.652
RESID 14 (R): H 8.824 8.824 8.988 -0.164
RESID 15 (Q): N 117.760 117.760 118.595 -0.835
RESID 15 (Q): HA 3.817 3.817 3.927 -0.110
RESID 15 (Q): CA 59.606 59.606 60.275 -0.669
RESID 15 (Q): CB 28.230 28.230 27.695 0.535
RESID 15 (Q): H 8.341 8.341 8.655 -0.314
RESID 16 (Q): N 117.933 117.933 116.572 1.361
RESID 16 (Q): HA 3.502 3.502 3.978 -0.476
RESID 16 (Q): CA 59.533 59.533 58.611 0.922
RESID 16 (Q): CB 28.430 28.430 28.032 0.398
RESID 16 (Q): H 7.487 7.487 8.370 -0.883
RESID 17 (L): N 117.025 117.025 116.312 0.713
RESID 17 (L): HA 3.372 3.372 4.283 -0.911
RESID 17 (L): CA 57.761 57.761 55.792 1.969
RESID 17 (L): CB 41.492 41.492 41.903 -0.410
RESID 17 (L): H 8.070 8.070 7.676 0.394
RESID 18 (E): N 118.469 118.469 121.236 -2.767
RESID 18 (E): HA 3.730 3.730 4.161 -0.431
RESID 18 (E): CA 59.767 59.767 59.373 0.394
RESID 18 (E): CB 29.551 29.551 29.533 0.018
RESID 18 (E): H 7.857 7.857 7.944 -0.087
RESID 19 (I): N 121.154 121.154 118.887 2.267
RESID 19 (I): HA 3.420 3.420 3.755 -0.335
RESID 19 (I): CA 64.537 64.537 65.830 -1.293
RESID 19 (I): CB 37.691 37.691 37.580 0.111
RESID 19 (I): H 7.076 7.076 7.724 -0.648
RESID 20 (L): N 122.911 122.911 117.647 5.264
RESID 20 (L): HA 3.324 3.324 4.546 -1.222
RESID 20 (L): CA 58.717 58.717 56.626 2.091
RESID 20 (L): CB 38.562 38.562 40.278 -1.716
RESID 20 (L): H 7.600 7.600 7.367 0.233
RESID 21 (E): N 118.448 118.448 119.256 -0.808
RESID 21 (E): HA 4.012 4.012 4.100 -0.088
RESID 21 (E): CA 58.928 58.928 59.244 -0.316
RESID 21 (E): CB 29.141 29.141 29.820 -0.679
RESID 21 (E): H 8.354 8.354 8.190 0.164
RESID 22 (T): N 116.336 116.336 113.328 3.008
RESID 22 (T): HA 3.745 3.745 4.280 -0.535
RESID 22 (T): CA 67.433 67.433 65.486 1.947
RESID 22 (T): CB 68.490 68.490 69.626 -1.136
RESID 22 (T): H 7.703 7.703 8.206 -0.503
RESID 23 (L): N 123.532 123.532 123.109 0.423
RESID 23 (L): HA 4.199 4.199 4.153 0.046
RESID 23 (L): CA 58.295 58.295 58.113 0.182
RESID 23 (L): CB 40.837 40.837 42.119 -1.282
RESID 23 (L): H 7.501 7.501 7.707 -0.205
RESID 24 (F): N 120.756 120.756 118.914 1.842
RESID 24 (F): HA 4.435 4.435 4.251 0.184
RESID 24 (F): CA 61.332 61.332 60.923 0.409
RESID 24 (F): CB 38.978 38.978 38.933 0.045
RESID 24 (F): H 8.708 8.708 8.294 0.414
RESID 25 (N): N 113.604 113.604 115.824 -2.220
RESID 25 (N): HA 4.074 4.074 4.371 -0.297
RESID 25 (N): CA 55.349 55.349 55.162 0.187
RESID 25 (N): CB 38.800 38.800 39.047 -0.247
RESID 25 (N): H 7.827 7.827 7.782 0.045
RESID 26 (E): N 120.985 120.985 119.364 1.621
RESID 26 (E): HA 3.971 3.971 4.123 -0.152
RESID 26 (E): CA 58.501 58.501 58.587 -0.086
RESID 26 (E): CB 30.088 30.088 30.442 -0.354
RESID 26 (E): H 7.532 7.532 8.186 -0.654
RESID 27 (T): N 115.986 115.986 110.235 5.751
RESID 27 (T): HA 4.085 4.085 4.511 -0.426
RESID 27 (T): CA 59.365 59.365 61.670 -2.305
RESID 27 (T): CB 69.151 69.151 69.890 -0.739
RESID 27 (T): H 8.719 8.719 8.218 0.501
RESID 28 (Q): N 122.144 122.144 120.039 2.105
RESID 28 (Q): HA 3.654 3.654 4.634 -0.980
RESID 28 (Q): CA 57.220 57.220 56.548 0.672
RESID 28 (Q): CB 27.060 27.060 28.249 -1.189
RESID 28 (Q): H 7.963 7.963 8.767 -0.804
RESID 29 (Y): N 114.355 114.355 121.309 -6.954
RESID 29 (Y): HA 4.429 4.429 4.793 -0.364
RESID 29 (Y): CA 55.457 55.457 54.241 1.216
RESID 29 (Y): CB 38.997 38.997 38.417 0.580
RESID 29 (Y): H 7.680 7.680 7.691 -0.011
RESID 30 (P): HA 4.074 4.074 4.306 -0.232
RESID 30 (P): CA 62.403 62.403 63.001 -0.598
RESID 30 (P): CB 31.686 31.686 30.882 0.804
RESID 31 (D): N 123.957 123.957 121.840 2.117
RESID 31 (D): HA 4.191 4.191 4.806 -0.615
RESID 31 (D): CA 52.813 52.813 51.937 0.876
RESID 31 (D): CB 41.087 41.087 44.245 -3.158
RESID 31 (D): H 8.496 8.496 7.948 0.548
RESID 32 (V): N 117.950 117.950 119.768 -1.818
RESID 32 (V): HA 3.198 3.198 3.700 -0.502
RESID 32 (V): CA 66.250 66.250 66.343 -0.093
RESID 32 (V): CB 31.493 31.493 31.428 0.065
RESID 32 (V): H 8.162 8.162 8.375 -0.213
RESID 33 (F): N 120.199 120.199 119.365 0.834
RESID 33 (F): HA 4.036 4.036 4.141 -0.105
RESID 33 (F): CA 60.514 60.514 61.358 -0.844
RESID 33 (F): CB 37.933 37.933 38.139 -0.206
RESID 33 (F): H 6.841 6.841 8.533 -1.692
RESID 34 (A): N 123.742 123.742 121.625 2.117
RESID 34 (A): HA 3.882 3.882 4.045 -0.163
RESID 34 (A): CA 55.142 55.142 54.450 0.692
RESID 34 (A): CB 18.559 18.559 18.981 -0.422
RESID 34 (A): H 8.139 8.139 8.021 0.118
RESID 35 (R): N 116.197 116.197 118.411 -2.214
RESID 35 (R): HA 3.554 3.554 3.830 -0.276
RESID 35 (R): CA 60.747 60.747 59.221 1.526
RESID 35 (R): CB 31.170 31.170 29.592 1.578
RESID 35 (R): H 8.281 8.281 7.956 0.325
RESID 36 (E): N 119.133 119.133 118.168 0.965
RESID 36 (E): HA 3.697 3.697 4.003 -0.306
RESID 36 (E): CA 59.710 59.710 58.697 1.013
RESID 36 (E): CB 29.450 29.450 29.475 -0.025
RESID 36 (E): H 8.382 8.382 8.437 -0.055
RESID 37 (R): N 119.597 119.597 118.834 0.763
RESID 37 (R): HA 3.912 3.912 4.173 -0.261
RESID 37 (R): CA 59.693 59.693 58.934 0.759
RESID 37 (R): CB 30.003 30.003 30.634 -0.631
RESID 37 (R): H 7.707 7.707 7.577 0.130
RESID 38 (V): N 119.099 119.099 118.370 0.729
RESID 38 (V): HA 3.775 3.775 3.697 0.078
RESID 38 (V): CA 65.819 65.819 65.559 0.260
RESID 38 (V): CB 31.643 31.643 30.706 0.937
RESID 38 (V): H 7.630 7.630 8.039 -0.409
RESID 39 (A): N 124.624 124.624 122.173 2.451
RESID 39 (A): HA 3.691 3.691 3.981 -0.290
RESID 39 (A): CA 56.414 56.414 55.056 1.359
RESID 39 (A): CB 18.250 18.250 18.170 0.080
RESID 39 (A): H 8.196 8.196 7.915 0.281
RESID 40 (D): N 115.786 115.786 116.336 -0.550
RESID 40 (D): HA 4.197 4.197 4.579 -0.382
RESID 40 (D): CA 56.815 56.815 56.021 0.794
RESID 40 (D): CB 41.307 41.307 41.106 0.201
RESID 40 (D): H 7.510 7.510 8.216 -0.706
RESID 41 (Q): N 118.952 118.952 118.565 0.387
RESID 41 (Q): HA 3.835 3.835 4.200 -0.365
RESID 41 (Q): CA 59.319 59.319 57.730 1.589
RESID 41 (Q): CB 29.565 29.565 29.311 0.254
RESID 41 (Q): H 7.643 7.643 7.830 -0.188
RESID 42 (I): N 108.381 108.381 112.451 -4.070
RESID 42 (I): HA 4.392 4.392 4.272 0.120
RESID 42 (I): CA 60.792 60.792 61.026 -0.234
RESID 42 (I): CB 38.442 38.442 38.602 -0.160
RESID 42 (I): H 8.076 8.076 7.558 0.518
RESID 43 (R): N 119.055 119.055 118.447 0.608
RESID 43 (R): HA 3.738 3.738 4.050 -0.312
RESID 43 (R): CA 56.823 56.823 56.476 0.347
RESID 43 (R): CB 26.066 26.066 27.876 -1.810
RESID 43 (R): H 7.588 7.588 7.509 0.079
RESID 44 (L): N 119.135 119.135 118.915 0.220
RESID 44 (L): HA 4.568 4.568 4.678 -0.110
RESID 44 (L): CA 52.996 52.996 53.359 -0.363
RESID 44 (L): CB 47.600 47.600 45.395 2.205
RESID 44 (L): H 7.648 7.648 8.353 -0.705
RESID 45 (Q): N 118.784 118.784 120.335 -1.551
RESID 45 (Q): HA 4.065 4.065 4.307 -0.242
RESID 45 (Q): CA 56.327 56.327 56.406 -0.079
RESID 45 (Q): CB 29.802 29.802 29.519 0.283
RESID 45 (Q): H 8.107 8.107 8.436 -0.329
RESID 46 (E): N 125.074 125.074 124.374 0.700
RESID 46 (E): HA 3.543 3.543 4.041 -0.498
RESID 46 (E): CA 61.163 61.163 59.296 1.867
RESID 46 (E): CB 28.636 28.636 29.416 -0.780
RESID 46 (E): H 9.097 9.097 8.914 0.183
RESID 47 (S): N 113.706 113.706 114.783 -1.077
RESID 47 (S): HA 3.828 3.828 4.285 -0.457
RESID 47 (S): CA 61.464 61.464 60.298 1.166
RESID 47 (S): CB 61.867 61.867 63.061 -1.194
RESID 47 (S): H 8.533 8.533 8.225 0.308
RESID 48 (R): N 121.795 121.795 120.996 0.799
RESID 48 (R): HA 4.048 4.048 4.220 -0.172
RESID 48 (R): CA 58.156 58.156 58.063 0.093
RESID 48 (R): CB 29.475 29.475 30.158 -0.683
RESID 48 (R): H 7.153 7.153 7.772 -0.619
RESID 49 (I): N 121.647 121.647 121.411 0.236
RESID 49 (I): HA 3.635 3.635 3.984 -0.349
RESID 49 (I): CA 64.513 64.513 64.435 0.078
RESID 49 (I): CB 36.823 36.823 37.873 -1.050
RESID 49 (I): H 7.613 7.613 8.304 -0.691
RESID 50 (Q): N 118.579 118.579 118.243 0.336
RESID 50 (Q): HA 4.133 4.133 4.126 0.007
RESID 50 (Q): CA 60.473 60.473 58.867 1.607
RESID 50 (Q): CB 29.032 29.032 28.526 0.506
RESID 50 (Q): H 8.051 8.051 8.280 -0.229
RESID 51 (V): N 120.580 120.580 115.267 5.313
RESID 51 (V): HA 3.443 3.443 3.830 -0.387
RESID 51 (V): CA 67.087 67.087 65.341 1.746
RESID 51 (V): CB 32.278 32.278 31.201 1.077
RESID 51 (V): H 7.372 7.372 8.032 -0.660
RESID 52 (W): N 121.485 121.485 119.869 1.616
RESID 52 (W): HA 3.774 3.774 4.562 -0.788
RESID 52 (W): CA 63.502 63.502 58.361 5.141
RESID 52 (W): CB 28.388 28.388 29.520 -1.132
RESID 52 (W): H 8.135 8.135 7.062 1.073
RESID 53 (F): N 118.122 118.122 121.249 -3.127
RESID 53 (F): HA 3.421 3.421 4.196 -0.774
RESID 53 (F): CA 63.987 63.987 60.086 3.901
RESID 53 (F): CB 39.352 39.352 39.012 0.340
RESID 53 (F): H 8.764 8.764 8.475 0.289
RESID 54 (K): N 120.838 120.838 118.243 2.595
RESID 54 (K): HA 3.715 3.715 3.818 -0.103
RESID 54 (K): CA 60.677 60.677 57.257 3.420
RESID 54 (K): CB 32.191 32.191 32.416 -0.225
RESID 54 (K): H 7.947 7.947 7.600 0.347
RESID 55 (N): N 118.986 118.986 119.612 -0.626
RESID 55 (N): HA 4.121 4.121 4.424 -0.303
RESID 55 (N): CA 55.695 55.695 56.770 -1.075
RESID 55 (N): CB 37.740 37.740 38.406 -0.666
RESID 55 (N): H 7.953 7.953 8.450 -0.497
RESID 56 (R): N 124.991 124.991 119.555 5.436
RESID 56 (R): HA 3.282 3.282 4.128 -0.846
RESID 56 (R): CA 56.848 56.848 57.864 -1.016
RESID 56 (R): CB 27.672 27.672 30.253 -2.581
RESID 56 (R): H 8.263 8.263 8.179 0.084
RESID 57 (R): N 120.173 120.173 119.179 0.994
RESID 57 (R): HA 3.789 3.789 3.428 0.361
RESID 57 (R): CA 61.179 61.179 58.391 2.788
RESID 57 (R): CB 31.525 31.525 29.305 2.220
RESID 57 (R): H 8.343 8.343 7.569 0.774
RESID 58 (A): N 121.602 121.602 118.950 2.652
RESID 58 (A): HA 3.911 3.911 4.539 -0.628
RESID 58 (A): CA 55.341 55.341 53.818 1.523
RESID 58 (A): CB 17.776 17.776 19.110 -1.334
RESID 58 (A): H 7.179 7.179 7.983 -0.804
RESID 59 (K): N 119.515 119.515 120.801 -1.286
RESID 59 (K): HA 3.730 3.730 4.005 -0.275
RESID 59 (K): CA 59.325 59.325 58.226 1.099
RESID 59 (K): CB 32.573 32.573 31.705 0.868
RESID 59 (K): H 7.463 7.463 7.670 -0.207
RESID 60 (Y): N 120.152 120.152 118.746 1.406
RESID 60 (Y): HA 4.160 4.160 4.071 0.089
RESID 60 (Y): CA 61.014 61.014 59.880 1.133
RESID 60 (Y): CB 38.810 38.810 37.257 1.553
RESID 60 (Y): H 7.874 7.874 7.860 0.014
RESID 61 (R): N 118.122 118.122 118.521 -0.399
RESID 61 (R): HA 3.831 3.831 3.534 0.297
RESID 61 (R): CA 59.199 59.199 58.483 0.716
RESID 61 (R): CB 30.310 30.310 30.084 0.226
RESID 61 (R): H 7.943 7.943 7.485 0.458
RESID 62 (L): N 119.191 119.191 120.808 -1.617
RESID 62 (L): HA 3.930 3.930 4.013 -0.083
RESID 62 (L): CA 57.121 57.121 57.934 -0.813
RESID 62 (L): CB 42.109 42.109 41.432 0.677
RESID 62 (L): H 7.407 7.407 7.406 0.001
RESID 63 (Q): N 118.201 118.201 116.067 2.134
RESID 63 (Q): HA 3.873 3.873 3.948 -0.075
RESID 63 (Q): CA 57.338 57.338 58.652 -1.314
RESID 63 (Q): CB 28.871 28.871 27.821 1.050
RESID 63 (Q): H 7.676 7.676 8.473 -0.797
RESID 64 (E): N 120.152 120.152 121.716 -1.564
RESID 64 (E): HA 3.800 3.800 4.061 -0.261
RESID 64 (E): CA 57.503 57.503 58.884 -1.381
RESID 64 (E): CB 30.187 30.187 29.702 0.485
RESID 64 (E): H 7.808 7.808 7.647 0.161
RESID 65 (K): N 120.364 120.364 116.364 4.000
RESID 65 (K): HA 3.986 3.986 4.140 -0.154
RESID 65 (K): CA 56.871 56.871 57.705 -0.834
RESID 65 (K): CB 32.473 32.473 32.288 0.185
RESID 65 (K): H 7.695 7.695 7.645 0.050
RESID 66 (Q): N 120.265 120.265 118.668 1.597
RESID 66 (Q): HA 4.028 4.028 4.270 -0.242
RESID 66 (Q): CA 55.796 55.796 57.059 -1.263
RESID 66 (Q): CB 29.299 29.299 29.624 -0.325
RESID 66 (Q): H 7.906 7.906 7.776 0.130
RESID 67 (K): N 124.357 124.357 120.450 3.907
RESID 67 (K): HA 4.316 4.316 4.428 -0.112
RESID 67 (K): CA 54.596 54.596 54.948 -0.352
RESID 67 (K): CB 32.457 32.457 31.696 0.761
RESID 67 (K): H 7.963 7.963 8.126 -0.163
N HA C CA CB H
RESID 3 (R): 5.285 -0.443 ----- 0.597 -0.587 0.047
RESID 4 (K): 0.628 -0.451 ----- -0.284 -0.014 -0.965
RESID 5 (N): 4.419 -0.412 ----- -0.499 -2.061 -0.390
RESID 6 (R): 3.661 -0.340 ----- 0.380 -0.268 -0.047
RESID 7 (R): -0.344 -0.297 ----- -0.416 -0.533 -0.197
RESID 8 (E): 3.362 0.222 ----- 1.336 -0.126 -0.113
RESID 9 (R): 3.114 0.112 ----- -1.993 0.487 -0.258
RESID 10 (T): 9.677 -0.264 ----- 1.331 1.014 0.832
RESID 11 (T): 4.947 0.181 ----- -3.029 1.098 -0.377
RESID 12 (Y): 2.179 0.001 ----- -0.735 -0.578 0.388
RESID 13 (S): 0.108 -0.643 ----- 0.517 -0.399 0.671
RESID 14 (R): 1.305 -0.546 ----- 1.615 -0.652 -0.164
RESID 15 (Q): -0.835 -0.110 ----- -0.669 0.535 -0.314
RESID 16 (Q): 1.361 -0.476 ----- 0.922 0.398 -0.883
RESID 17 (L): 0.713 -0.911 ----- 1.969 -0.410 0.394
RESID 18 (E): -2.767 -0.431 ----- 0.394 0.018 -0.087
RESID 19 (I): 2.267 -0.335 ----- -1.293 0.111 -0.648
RESID 20 (L): 5.264 -1.222 ----- 2.091 -1.716 0.233
RESID 21 (E): -0.808 -0.088 ----- -0.316 -0.679 0.164
RESID 22 (T): 3.008 -0.535 ----- 1.947 -1.136 -0.503
RESID 23 (L): 0.423 0.046 ----- 0.182 -1.282 -0.205
RESID 24 (F): 1.842 0.184 ----- 0.409 0.045 0.414
RESID 25 (N): -2.220 -0.297 ----- 0.187 -0.247 0.045
RESID 26 (E): 1.621 -0.152 ----- -0.086 -0.354 -0.654
RESID 27 (T): 5.751 -0.426 ----- -2.305 -0.739 0.501
RESID 28 (Q): 2.105 -0.980 ----- 0.672 -1.189 -0.804
RESID 29 (Y): -6.954 -0.364 ----- 1.216 0.580 -0.011
RESID 30 (P): ----- -0.232 ----- -0.598 0.804 -----
RESID 31 (D): 2.117 -0.615 ----- 0.876 -3.158 0.548
RESID 32 (V): -1.818 -0.502 ----- -0.093 0.065 -0.213
RESID 33 (F): 0.834 -0.105 ----- -0.844 -0.206 -1.692
RESID 34 (A): 2.117 -0.163 ----- 0.692 -0.422 0.118
RESID 35 (R): -2.214 -0.276 ----- 1.526 1.578 0.325
RESID 36 (E): 0.965 -0.306 ----- 1.013 -0.025 -0.055
RESID 37 (R): 0.763 -0.261 ----- 0.759 -0.631 0.130
RESID 38 (V): 0.729 0.078 ----- 0.260 0.937 -0.409
RESID 39 (A): 2.451 -0.290 ----- 1.359 0.080 0.281
RESID 40 (D): -0.550 -0.382 ----- 0.794 0.201 -0.706
RESID 41 (Q): 0.387 -0.365 ----- 1.589 0.254 -0.188
RESID 42 (I): -4.070 0.120 ----- -0.234 -0.160 0.518
RESID 43 (R): 0.608 -0.312 ----- 0.347 -1.810 0.079
RESID 44 (L): 0.220 -0.110 ----- -0.363 2.205 -0.705
RESID 45 (Q): -1.551 -0.242 ----- -0.079 0.283 -0.329
RESID 46 (E): 0.700 -0.498 ----- 1.867 -0.780 0.183
RESID 47 (S): -1.077 -0.457 ----- 1.166 -1.194 0.308
RESID 48 (R): 0.799 -0.172 ----- 0.093 -0.683 -0.619
RESID 49 (I): 0.236 -0.349 ----- 0.078 -1.050 -0.691
RESID 50 (Q): 0.336 0.007 ----- 1.607 0.506 -0.229
RESID 51 (V): 5.313 -0.387 ----- 1.746 1.077 -0.660
RESID 52 (W): 1.616 -0.788 ----- 5.141 -1.132 1.073
RESID 53 (F): -3.127 -0.774 ----- 3.901 0.340 0.289
RESID 54 (K): 2.595 -0.103 ----- 3.420 -0.225 0.347
RESID 55 (N): -0.626 -0.303 ----- -1.075 -0.666 -0.497
RESID 56 (R): 5.436 -0.846 ----- -1.016 -2.581 0.084
RESID 57 (R): 0.994 0.361 ----- 2.788 2.220 0.774
RESID 58 (A): 2.652 -0.628 ----- 1.523 -1.334 -0.804
RESID 59 (K): -1.286 -0.275 ----- 1.099 0.868 -0.207
RESID 60 (Y): 1.406 0.089 ----- 1.133 1.553 0.014
RESID 61 (R): -0.399 0.297 ----- 0.716 0.226 0.458
RESID 62 (L): -1.617 -0.083 ----- -0.813 0.677 0.001
RESID 63 (Q): 2.134 -0.075 ----- -1.314 1.050 -0.797
RESID 64 (E): -1.564 -0.261 ----- -1.381 0.485 0.161
RESID 65 (K): 4.000 -0.154 ----- -0.834 0.185 0.050
RESID 66 (Q): 1.597 -0.242 ----- -1.263 -0.325 0.130
RESID 67 (K): 3.907 -0.112 ----- -0.352 0.761 -0.163
DATA CS_STAT_INFO N RMS: 2.899 ppm Count: 64 Average Difference: -1.158 +/- 2.679 ppm
DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 66 Average Difference: 0.287 +/- 0.305 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.463 ppm Count: 66 Average Difference: -0.445 +/- 1.405 ppm
DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 66 Average Difference: 0.088 +/- 1.071 ppm
DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 64 Average Difference: 0.094 +/- 0.500 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.239 -0.005
RESID 2 (P): CA 63.216 63.216 62.786 0.430
RESID 2 (P): CB 32.566 32.566 30.447 2.119
RESID 3 (R): N 122.101 122.101 121.302 0.799
RESID 3 (R): HA 4.051 4.051 4.399 -0.348
RESID 3 (R): CA 56.508 56.508 55.903 0.605
RESID 3 (R): CB 30.742 30.742 33.062 -2.320
RESID 3 (R): H 8.377 8.377 7.969 0.408
RESID 4 (K): N 123.421 123.421 123.834 -0.413
RESID 4 (K): HA 4.020 4.020 4.518 -0.498
RESID 4 (K): CA 56.582 56.582 56.978 -0.396
RESID 4 (K): CB 33.202 33.202 34.404 -1.202
RESID 4 (K): H 8.278 8.278 8.637 -0.359
RESID 5 (N): N 120.133 120.133 118.312 1.821
RESID 5 (N): HA 4.420 4.420 4.924 -0.504
RESID 5 (N): CA 53.372 53.372 53.301 0.071
RESID 5 (N): CB 38.896 38.896 38.965 -0.069
RESID 5 (N): H 8.318 8.318 8.343 -0.025
RESID 6 (R): N 121.990 121.990 114.225 7.765
RESID 6 (R): HA 4.039 4.039 3.931 0.108
RESID 6 (R): CA 56.539 56.539 57.175 -0.636
RESID 6 (R): CB 30.729 30.729 27.706 3.023
RESID 6 (R): H 8.185 8.185 8.460 -0.275
RESID 7 (R): N 122.520 122.520 120.569 1.951
RESID 7 (R): HA 4.010 4.010 4.663 -0.653
RESID 7 (R): CA 56.473 56.473 55.065 1.408
RESID 7 (R): CB 30.901 30.901 31.970 -1.069
RESID 7 (R): H 8.237 8.237 7.838 0.399
RESID 8 (E): N 121.543 121.543 121.211 0.332
RESID 8 (E): HA 4.019 4.019 3.478 0.541
RESID 8 (E): CA 56.546 56.546 55.238 1.308
RESID 8 (E): CB 30.559 30.559 31.547 -0.988
RESID 8 (E): H 7.971 7.971 8.596 -0.625
RESID 9 (R): N 122.730 122.730 120.710 2.020
RESID 9 (R): HA 4.151 4.151 4.367 -0.216
RESID 9 (R): CA 56.395 56.395 58.843 -2.448
RESID 9 (R): CB 30.953 30.953 30.704 0.249
RESID 9 (R): H 8.290 8.290 8.702 -0.412
RESID 10 (T): N 116.410 116.410 106.291 10.119
RESID 10 (T): HA 4.073 4.073 4.377 -0.304
RESID 10 (T): CA 62.073 62.073 61.097 0.976
RESID 10 (T): CB 70.102 70.102 69.875 0.227
RESID 10 (T): H 8.132 8.132 7.400 0.732
RESID 11 (T): N 117.607 117.607 113.156 4.451
RESID 11 (T): HA 4.101 4.101 3.821 0.280
RESID 11 (T): CA 61.581 61.581 64.506 -2.925
RESID 11 (T): CB 70.193 70.193 69.030 1.163
RESID 11 (T): H 7.868 7.868 8.373 -0.505
RESID 12 (Y): N 122.200 122.200 119.096 3.104
RESID 12 (Y): HA 4.598 4.598 4.722 -0.124
RESID 12 (Y): CA 57.101 57.101 56.578 0.524
RESID 12 (Y): CB 40.517 40.517 40.424 0.093
RESID 12 (Y): H 8.053 8.053 7.922 0.131
RESID 13 (S): N 119.084 119.084 117.377 1.707
RESID 13 (S): HA 4.340 4.340 5.018 -0.678
RESID 13 (S): CA 56.906 56.906 56.580 0.326
RESID 13 (S): CB 65.860 65.860 65.566 0.294
RESID 13 (S): H 8.976 8.976 8.420 0.556
RESID 14 (R): N 121.463 121.463 122.201 -0.738
RESID 14 (R): HA 3.750 3.750 4.349 -0.599
RESID 14 (R): CA 59.978 59.978 58.503 1.475
RESID 14 (R): CB 29.445 29.445 30.267 -0.822
RESID 14 (R): H 8.824 8.824 8.905 -0.081
RESID 15 (Q): N 117.760 117.760 118.774 -1.014
RESID 15 (Q): HA 3.817 3.817 3.929 -0.112
RESID 15 (Q): CA 59.606 59.606 60.029 -0.423
RESID 15 (Q): CB 28.230 28.230 28.122 0.108
RESID 15 (Q): H 8.341 8.341 8.631 -0.290
RESID 16 (Q): N 117.933 117.933 116.332 1.601
RESID 16 (Q): HA 3.502 3.502 4.094 -0.592
RESID 16 (Q): CA 59.533 59.533 58.660 0.873
RESID 16 (Q): CB 28.430 28.430 27.998 0.432
RESID 16 (Q): H 7.487 7.487 8.501 -1.014
RESID 17 (L): N 117.025 117.025 116.132 0.893
RESID 17 (L): HA 3.372 3.372 4.402 -1.030
RESID 17 (L): CA 57.761 57.761 55.717 2.044
RESID 17 (L): CB 41.492 41.492 42.000 -0.508
RESID 17 (L): H 8.070 8.070 7.552 0.518
RESID 18 (E): N 118.469 118.469 121.316 -2.847
RESID 18 (E): HA 3.730 3.730 4.160 -0.430
RESID 18 (E): CA 59.767 59.767 59.449 0.318
RESID 18 (E): CB 29.551 29.551 29.559 -0.008
RESID 18 (E): H 7.857 7.857 7.964 -0.107
RESID 19 (I): N 121.154 121.154 118.430 2.724
RESID 19 (I): HA 3.420 3.420 3.764 -0.344
RESID 19 (I): CA 64.537 64.537 65.810 -1.273
RESID 19 (I): CB 37.691 37.691 37.633 0.058
RESID 19 (I): H 7.076 7.076 7.683 -0.607
RESID 20 (L): N 122.911 122.911 117.373 5.538
RESID 20 (L): HA 3.324 3.324 4.524 -1.200
RESID 20 (L): CA 58.717 58.717 56.576 2.141
RESID 20 (L): CB 38.562 38.562 40.283 -1.721
RESID 20 (L): H 7.600 7.600 7.462 0.138
RESID 21 (E): N 118.448 118.448 119.866 -1.418
RESID 21 (E): HA 4.012 4.012 4.087 -0.075
RESID 21 (E): CA 58.928 58.928 59.462 -0.534
RESID 21 (E): CB 29.141 29.141 29.870 -0.729
RESID 21 (E): H 8.354 8.354 8.090 0.264
RESID 22 (T): N 116.336 116.336 113.204 3.132
RESID 22 (T): HA 3.745 3.745 4.340 -0.595
RESID 22 (T): CA 67.433 67.433 65.814 1.619
RESID 22 (T): CB 68.490 68.490 69.629 -1.139
RESID 22 (T): H 7.703 7.703 8.490 -0.787
RESID 23 (L): N 123.532 123.532 123.222 0.310
RESID 23 (L): HA 4.199 4.199 4.186 0.013
RESID 23 (L): CA 58.295 58.295 58.104 0.191
RESID 23 (L): CB 40.837 40.837 42.020 -1.183
RESID 23 (L): H 7.501 7.501 7.686 -0.185
RESID 24 (F): N 120.756 120.756 119.193 1.563
RESID 24 (F): HA 4.435 4.435 4.228 0.207
RESID 24 (F): CA 61.332 61.332 60.899 0.433
RESID 24 (F): CB 38.978 38.978 39.038 -0.060
RESID 24 (F): H 8.708 8.708 8.235 0.473
RESID 25 (N): N 113.604 113.604 115.934 -2.330
RESID 25 (N): HA 4.074 4.074 4.431 -0.357
RESID 25 (N): CA 55.349 55.349 54.844 0.505
RESID 25 (N): CB 38.800 38.800 38.734 0.066
RESID 25 (N): H 7.827 7.827 7.911 -0.084
RESID 26 (E): N 120.985 120.985 119.704 1.281
RESID 26 (E): HA 3.971 3.971 4.143 -0.172
RESID 26 (E): CA 58.501 58.501 58.389 0.112
RESID 26 (E): CB 30.088 30.088 30.258 -0.170
RESID 26 (E): H 7.532 7.532 7.960 -0.428
RESID 27 (T): N 115.986 115.986 107.839 8.147
RESID 27 (T): HA 4.085 4.085 4.252 -0.167
RESID 27 (T): CA 59.365 59.365 61.035 -1.670
RESID 27 (T): CB 69.151 69.151 69.607 -0.456
RESID 27 (T): H 8.719 8.719 7.884 0.835
RESID 28 (Q): N 122.144 122.144 119.212 2.932
RESID 28 (Q): HA 3.654 3.654 4.435 -0.781
RESID 28 (Q): CA 57.220 57.220 55.323 1.897
RESID 28 (Q): CB 27.060 27.060 28.292 -1.232
RESID 28 (Q): H 7.963 7.963 8.087 -0.124
RESID 29 (Y): N 114.355 114.355 120.453 -6.098
RESID 29 (Y): HA 4.429 4.429 4.854 -0.425
RESID 29 (Y): CA 55.457 55.457 53.127 2.330
RESID 29 (Y): CB 38.997 38.997 37.809 1.188
RESID 29 (Y): H 7.680 7.680 7.649 0.031
RESID 30 (P): HA 4.074 4.074 4.393 -0.319
RESID 30 (P): CA 62.403 62.403 63.193 -0.790
RESID 30 (P): CB 31.686 31.686 31.096 0.590
RESID 31 (D): N 123.957 123.957 122.489 1.468
RESID 31 (D): HA 4.191 4.191 4.760 -0.569
RESID 31 (D): CA 52.813 52.813 51.787 1.026
RESID 31 (D): CB 41.087 41.087 44.217 -3.130
RESID 31 (D): H 8.496 8.496 7.958 0.538
RESID 32 (V): N 117.950 117.950 119.799 -1.849
RESID 32 (V): HA 3.198 3.198 3.658 -0.460
RESID 32 (V): CA 66.250 66.250 66.230 0.020
RESID 32 (V): CB 31.493 31.493 31.342 0.151
RESID 32 (V): H 8.162 8.162 8.342 -0.180
RESID 33 (F): N 120.199 120.199 119.228 0.971
RESID 33 (F): HA 4.036 4.036 4.215 -0.179
RESID 33 (F): CA 60.514 60.514 61.142 -0.628
RESID 33 (F): CB 37.933 37.933 38.093 -0.160
RESID 33 (F): H 6.841 6.841 8.413 -1.572
RESID 34 (A): N 123.742 123.742 121.414 2.328
RESID 34 (A): HA 3.882 3.882 4.029 -0.147
RESID 34 (A): CA 55.142 55.142 54.361 0.781
RESID 34 (A): CB 18.559 18.559 19.110 -0.551
RESID 34 (A): H 8.139 8.139 8.010 0.129
RESID 35 (R): N 116.197 116.197 118.437 -2.240
RESID 35 (R): HA 3.554 3.554 3.812 -0.258
RESID 35 (R): CA 60.747 60.747 59.197 1.550
RESID 35 (R): CB 31.170 31.170 29.560 1.610
RESID 35 (R): H 8.281 8.281 7.941 0.340
RESID 36 (E): N 119.133 119.133 118.177 0.956
RESID 36 (E): HA 3.697 3.697 3.989 -0.292
RESID 36 (E): CA 59.710 59.710 58.747 0.963
RESID 36 (E): CB 29.450 29.450 29.469 -0.019
RESID 36 (E): H 8.382 8.382 8.416 -0.034
RESID 37 (R): N 119.597 119.597 118.839 0.758
RESID 37 (R): HA 3.912 3.912 4.213 -0.301
RESID 37 (R): CA 59.693 59.693 58.807 0.886
RESID 37 (R): CB 30.003 30.003 30.841 -0.838
RESID 37 (R): H 7.707 7.707 7.572 0.135
RESID 38 (V): N 119.099 119.099 117.850 1.249
RESID 38 (V): HA 3.775 3.775 3.722 0.053
RESID 38 (V): CA 65.819 65.819 65.691 0.128
RESID 38 (V): CB 31.643 31.643 31.198 0.445
RESID 38 (V): H 7.630 7.630 8.113 -0.483
RESID 39 (A): N 124.624 124.624 122.539 2.085
RESID 39 (A): HA 3.691 3.691 3.948 -0.257
RESID 39 (A): CA 56.414 56.414 54.932 1.482
RESID 39 (A): CB 18.250 18.250 18.256 -0.006
RESID 39 (A): H 8.196 8.196 8.026 0.170
RESID 40 (D): N 115.786 115.786 116.280 -0.494
RESID 40 (D): HA 4.197 4.197 4.581 -0.384
RESID 40 (D): CA 56.815 56.815 55.998 0.816
RESID 40 (D): CB 41.307 41.307 41.131 0.176
RESID 40 (D): H 7.510 7.510 8.184 -0.674
RESID 41 (Q): N 118.952 118.952 117.792 1.160
RESID 41 (Q): HA 3.835 3.835 4.219 -0.384
RESID 41 (Q): CA 59.319 59.319 57.927 1.392
RESID 41 (Q): CB 29.565 29.565 29.619 -0.053
RESID 41 (Q): H 7.643 7.643 7.908 -0.265
RESID 42 (I): N 108.381 108.381 111.893 -3.512
RESID 42 (I): HA 4.392 4.392 4.345 0.047
RESID 42 (I): CA 60.792 60.792 61.084 -0.292
RESID 42 (I): CB 38.442 38.442 39.399 -0.957
RESID 42 (I): H 8.076 8.076 7.886 0.190
RESID 43 (R): N 119.055 119.055 119.228 -0.173
RESID 43 (R): HA 3.738 3.738 4.071 -0.333
RESID 43 (R): CA 56.823 56.823 56.662 0.161
RESID 43 (R): CB 26.066 26.066 27.358 -1.292
RESID 43 (R): H 7.588 7.588 7.693 -0.105
RESID 44 (L): N 119.135 119.135 119.815 -0.680
RESID 44 (L): HA 4.568 4.568 4.658 -0.090
RESID 44 (L): CA 52.996 52.996 53.156 -0.160
RESID 44 (L): CB 47.600 47.600 44.930 2.670
RESID 44 (L): H 7.648 7.648 8.325 -0.677
RESID 45 (Q): N 118.784 118.784 119.964 -1.180
RESID 45 (Q): HA 4.065 4.065 4.171 -0.106
RESID 45 (Q): CA 56.327 56.327 56.879 -0.552
RESID 45 (Q): CB 29.802 29.802 29.426 0.376
RESID 45 (Q): H 8.107 8.107 8.276 -0.169
RESID 46 (E): N 125.074 125.074 124.910 0.164
RESID 46 (E): HA 3.543 3.543 4.021 -0.478
RESID 46 (E): CA 61.163 61.163 59.146 2.017
RESID 46 (E): CB 28.636 28.636 29.199 -0.563
RESID 46 (E): H 9.097 9.097 8.782 0.315
RESID 47 (S): N 113.706 113.706 114.786 -1.080
RESID 47 (S): HA 3.828 3.828 4.333 -0.505
RESID 47 (S): CA 61.464 61.464 60.477 0.987
RESID 47 (S): CB 61.867 61.867 63.025 -1.158
RESID 47 (S): H 8.533 8.533 8.158 0.375
RESID 48 (R): N 121.795 121.795 121.571 0.224
RESID 48 (R): HA 4.048 4.048 4.082 -0.034
RESID 48 (R): CA 58.156 58.156 58.485 -0.329
RESID 48 (R): CB 29.475 29.475 29.895 -0.420
RESID 48 (R): H 7.153 7.153 7.794 -0.641
RESID 49 (I): N 121.647 121.647 120.981 0.666
RESID 49 (I): HA 3.635 3.635 3.535 0.100
RESID 49 (I): CA 64.513 64.513 64.108 0.405
RESID 49 (I): CB 36.823 36.823 37.767 -0.944
RESID 49 (I): H 7.613 7.613 7.913 -0.300
RESID 50 (Q): N 118.579 118.579 118.425 0.154
RESID 50 (Q): HA 4.133 4.133 4.097 0.036
RESID 50 (Q): CA 60.473 60.473 59.099 1.374
RESID 50 (Q): CB 29.032 29.032 28.472 0.560
RESID 50 (Q): H 8.051 8.051 8.265 -0.214
RESID 51 (V): N 120.580 120.580 115.853 4.727
RESID 51 (V): HA 3.443 3.443 4.027 -0.584
RESID 51 (V): CA 67.087 67.087 65.611 1.476
RESID 51 (V): CB 32.278 32.278 31.179 1.099
RESID 51 (V): H 7.372 7.372 7.802 -0.430
RESID 52 (W): N 121.485 121.485 120.863 0.622
RESID 52 (W): HA 3.774 3.774 4.675 -0.901
RESID 52 (W): CA 63.502 63.502 58.054 5.448
RESID 52 (W): CB 28.388 28.388 28.715 -0.327
RESID 52 (W): H 8.135 8.135 7.332 0.803
RESID 53 (F): N 118.122 118.122 121.293 -3.171
RESID 53 (F): HA 3.421 3.421 4.195 -0.774
RESID 53 (F): CA 63.987 63.987 60.120 3.867
RESID 53 (F): CB 39.352 39.352 38.948 0.404
RESID 53 (F): H 8.764 8.764 8.405 0.359
RESID 54 (K): N 120.838 120.838 118.531 2.307
RESID 54 (K): HA 3.715 3.715 3.887 -0.172
RESID 54 (K): CA 60.677 60.677 57.204 3.473
RESID 54 (K): CB 32.191 32.191 32.438 -0.247
RESID 54 (K): H 7.947 7.947 7.634 0.313
RESID 55 (N): N 118.986 118.986 119.300 -0.314
RESID 55 (N): HA 4.121 4.121 4.292 -0.171
RESID 55 (N): CA 55.695 55.695 56.837 -1.142
RESID 55 (N): CB 37.740 37.740 38.354 -0.614
RESID 55 (N): H 7.953 7.953 8.396 -0.443
RESID 56 (R): N 124.991 124.991 119.581 5.410
RESID 56 (R): HA 3.282 3.282 4.095 -0.813
RESID 56 (R): CA 56.848 56.848 57.764 -0.916
RESID 56 (R): CB 27.672 27.672 30.253 -2.581
RESID 56 (R): H 8.263 8.263 8.189 0.074
RESID 57 (R): N 120.173 120.173 119.624 0.549
RESID 57 (R): HA 3.789 3.789 3.461 0.328
RESID 57 (R): CA 61.179 61.179 58.394 2.785
RESID 57 (R): CB 31.525 31.525 29.531 1.994
RESID 57 (R): H 8.343 8.343 7.576 0.767
RESID 58 (A): N 121.602 121.602 119.371 2.231
RESID 58 (A): HA 3.911 3.911 4.494 -0.583
RESID 58 (A): CA 55.341 55.341 53.791 1.550
RESID 58 (A): CB 17.776 17.776 19.142 -1.366
RESID 58 (A): H 7.179 7.179 8.037 -0.858
RESID 59 (K): N 119.515 119.515 120.774 -1.259
RESID 59 (K): HA 3.730 3.730 3.968 -0.238
RESID 59 (K): CA 59.325 59.325 58.379 0.946
RESID 59 (K): CB 32.573 32.573 31.735 0.838
RESID 59 (K): H 7.463 7.463 7.647 -0.184
RESID 60 (Y): N 120.152 120.152 118.746 1.406
RESID 60 (Y): HA 4.160 4.160 4.032 0.128
RESID 60 (Y): CA 61.014 61.014 59.851 1.163
RESID 60 (Y): CB 38.810 38.810 37.253 1.557
RESID 60 (Y): H 7.874 7.874 7.846 0.028
RESID 61 (R): N 118.122 118.122 118.897 -0.775
RESID 61 (R): HA 3.831 3.831 3.561 0.270
RESID 61 (R): CA 59.199 59.199 58.484 0.715
RESID 61 (R): CB 30.310 30.310 29.959 0.351
RESID 61 (R): H 7.943 7.943 7.511 0.432
RESID 62 (L): N 119.191 119.191 119.799 -0.608
RESID 62 (L): HA 3.930 3.930 4.044 -0.114
RESID 62 (L): CA 57.121 57.121 57.693 -0.572
RESID 62 (L): CB 42.109 42.109 41.517 0.592
RESID 62 (L): H 7.407 7.407 7.424 -0.017
RESID 63 (Q): N 118.201 118.201 116.582 1.619
RESID 63 (Q): HA 3.873 3.873 4.073 -0.200
RESID 63 (Q): CA 57.338 57.338 58.200 -0.862
RESID 63 (Q): CB 28.871 28.871 28.314 0.557
RESID 63 (Q): H 7.676 7.676 8.308 -0.632
RESID 64 (E): N 120.152 120.152 122.003 -1.851
RESID 64 (E): HA 3.800 3.800 3.909 -0.109
RESID 64 (E): CA 57.503 57.503 59.486 -1.983
RESID 64 (E): CB 30.187 30.187 29.427 0.760
RESID 64 (E): H 7.808 7.808 7.615 0.193
RESID 65 (K): N 120.364 120.364 116.412 3.952
RESID 65 (K): HA 3.986 3.986 4.070 -0.084
RESID 65 (K): CA 56.871 56.871 57.997 -1.126
RESID 65 (K): CB 32.473 32.473 31.817 0.656
RESID 65 (K): H 7.695 7.695 7.444 0.251
RESID 66 (Q): N 120.265 120.265 119.669 0.596
RESID 66 (Q): HA 4.028 4.028 4.051 -0.023
RESID 66 (Q): CA 55.796 55.796 57.955 -2.159
RESID 66 (Q): CB 29.299 29.299 28.966 0.333
RESID 66 (Q): H 7.906 7.906 7.624 0.282
RESID 67 (K): N 124.357 124.357 119.056 5.301
RESID 67 (K): HA 4.316 4.316 4.260 0.056
RESID 67 (K): CA 54.596 54.596 55.833 -1.237
RESID 67 (K): CB 32.457 32.457 32.339 0.118
RESID 67 (K): H 7.963 7.963 7.800 0.163
N HA C CA CB H
RESID 3 (R): 0.799 -0.348 ----- 0.605 -2.320 0.408
RESID 4 (K): -0.413 -0.498 ----- -0.396 -1.202 -0.359
RESID 5 (N): 1.821 -0.504 ----- 0.071 -0.069 -0.025
RESID 6 (R): 7.765 0.108 ----- -0.636 3.023 -0.275
RESID 7 (R): 1.951 -0.653 ----- 1.408 -1.069 0.399
RESID 8 (E): 0.332 0.541 ----- 1.308 -0.988 -0.625
RESID 9 (R): 2.020 -0.216 ----- -2.448 0.249 -0.412
RESID 10 (T): 10.119 -0.304 ----- 0.976 0.227 0.732
RESID 11 (T): 4.451 0.280 ----- -2.925 1.163 -0.505
RESID 12 (Y): 3.104 -0.124 ----- 0.524 0.093 0.131
RESID 13 (S): 1.707 -0.678 ----- 0.326 0.294 0.556
RESID 14 (R): -0.738 -0.599 ----- 1.475 -0.822 -0.081
RESID 15 (Q): -1.014 -0.112 ----- -0.423 0.108 -0.290
RESID 16 (Q): 1.601 -0.592 ----- 0.873 0.432 -1.014
RESID 17 (L): 0.893 -1.030 ----- 2.044 -0.508 0.518
RESID 18 (E): -2.847 -0.430 ----- 0.318 -0.008 -0.107
RESID 19 (I): 2.724 -0.344 ----- -1.273 0.058 -0.607
RESID 20 (L): 5.538 -1.200 ----- 2.141 -1.721 0.138
RESID 21 (E): -1.418 -0.075 ----- -0.534 -0.729 0.264
RESID 22 (T): 3.132 -0.595 ----- 1.619 -1.139 -0.787
RESID 23 (L): 0.310 0.013 ----- 0.191 -1.183 -0.185
RESID 24 (F): 1.563 0.207 ----- 0.433 -0.060 0.473
RESID 25 (N): -2.330 -0.357 ----- 0.505 0.066 -0.084
RESID 26 (E): 1.281 -0.172 ----- 0.112 -0.170 -0.428
RESID 27 (T): 8.147 -0.167 ----- -1.670 -0.456 0.835
RESID 28 (Q): 2.932 -0.781 ----- 1.897 -1.232 -0.124
RESID 29 (Y): -6.098 -0.425 ----- 2.330 1.188 0.031
RESID 30 (P): ----- -0.319 ----- -0.790 0.590 -----
RESID 31 (D): 1.468 -0.569 ----- 1.026 -3.130 0.538
RESID 32 (V): -1.849 -0.460 ----- 0.020 0.151 -0.180
RESID 33 (F): 0.971 -0.179 ----- -0.628 -0.160 -1.572
RESID 34 (A): 2.328 -0.147 ----- 0.781 -0.551 0.129
RESID 35 (R): -2.240 -0.258 ----- 1.550 1.610 0.340
RESID 36 (E): 0.956 -0.292 ----- 0.963 -0.019 -0.034
RESID 37 (R): 0.758 -0.301 ----- 0.886 -0.838 0.135
RESID 38 (V): 1.249 0.053 ----- 0.128 0.445 -0.483
RESID 39 (A): 2.085 -0.257 ----- 1.482 -0.006 0.170
RESID 40 (D): -0.494 -0.384 ----- 0.816 0.176 -0.674
RESID 41 (Q): 1.160 -0.384 ----- 1.392 -0.053 -0.265
RESID 42 (I): -3.512 0.047 ----- -0.292 -0.957 0.190
RESID 43 (R): -0.173 -0.333 ----- 0.161 -1.292 -0.105
RESID 44 (L): -0.680 -0.090 ----- -0.160 2.670 -0.677
RESID 45 (Q): -1.180 -0.106 ----- -0.552 0.376 -0.169
RESID 46 (E): 0.164 -0.478 ----- 2.017 -0.563 0.315
RESID 47 (S): -1.080 -0.505 ----- 0.987 -1.158 0.375
RESID 48 (R): 0.224 -0.034 ----- -0.329 -0.420 -0.641
RESID 49 (I): 0.666 0.100 ----- 0.405 -0.944 -0.300
RESID 50 (Q): 0.154 0.036 ----- 1.374 0.560 -0.214
RESID 51 (V): 4.727 -0.584 ----- 1.476 1.099 -0.430
RESID 52 (W): 0.622 -0.901 ----- 5.448 -0.327 0.803
RESID 53 (F): -3.171 -0.774 ----- 3.867 0.404 0.359
RESID 54 (K): 2.307 -0.172 ----- 3.473 -0.247 0.313
RESID 55 (N): -0.314 -0.171 ----- -1.142 -0.614 -0.443
RESID 56 (R): 5.410 -0.813 ----- -0.916 -2.581 0.074
RESID 57 (R): 0.549 0.328 ----- 2.785 1.994 0.767
RESID 58 (A): 2.231 -0.583 ----- 1.550 -1.366 -0.858
RESID 59 (K): -1.259 -0.238 ----- 0.946 0.838 -0.184
RESID 60 (Y): 1.406 0.128 ----- 1.163 1.557 0.028
RESID 61 (R): -0.775 0.270 ----- 0.715 0.351 0.432
RESID 62 (L): -0.608 -0.114 ----- -0.572 0.592 -0.017
RESID 63 (Q): 1.619 -0.200 ----- -0.862 0.557 -0.632
RESID 64 (E): -1.851 -0.109 ----- -1.983 0.760 0.193
RESID 65 (K): 3.952 -0.084 ----- -1.126 0.656 0.251
RESID 66 (Q): 0.596 -0.023 ----- -2.159 0.333 0.282
RESID 67 (K): 5.301 0.056 ----- -1.237 0.118 0.163
DATA CS_STAT_INFO N RMS: 2.961 ppm Count: 64 Average Difference: -1.079 +/- 2.779 ppm
DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 66 Average Difference: 0.271 +/- 0.332 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.533 ppm Count: 66 Average Difference: -0.484 +/- 1.466 ppm
DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 66 Average Difference: 0.061 +/- 1.115 ppm
DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 64 Average Difference: 0.054 +/- 0.473 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.379 -0.145
RESID 2 (P): CA 63.216 63.216 63.050 0.166
RESID 2 (P): CB 32.566 32.566 30.478 2.088
RESID 3 (R): N 122.101 122.101 121.595 0.506
RESID 3 (R): HA 4.051 4.051 4.350 -0.299
RESID 3 (R): CA 56.508 56.508 55.858 0.650
RESID 3 (R): CB 30.742 30.742 33.076 -2.334
RESID 3 (R): H 8.377 8.377 8.412 -0.035
RESID 4 (K): N 123.421 123.421 123.535 -0.114
RESID 4 (K): HA 4.020 4.020 4.554 -0.534
RESID 4 (K): CA 56.582 56.582 56.966 -0.384
RESID 4 (K): CB 33.202 33.202 33.978 -0.776
RESID 4 (K): H 8.278 8.278 9.192 -0.914
RESID 5 (N): N 120.133 120.133 115.006 5.127
RESID 5 (N): HA 4.420 4.420 4.809 -0.389
RESID 5 (N): CA 53.372 53.372 53.800 -0.428
RESID 5 (N): CB 38.896 38.896 39.859 -0.963
RESID 5 (N): H 8.318 8.318 8.697 -0.379
RESID 6 (R): N 121.990 121.990 120.866 1.124
RESID 6 (R): HA 4.039 4.039 4.491 -0.452
RESID 6 (R): CA 56.539 56.539 56.125 0.414
RESID 6 (R): CB 30.729 30.729 30.425 0.304
RESID 6 (R): H 8.185 8.185 8.455 -0.270
RESID 7 (R): N 122.520 122.520 119.914 2.606
RESID 7 (R): HA 4.010 4.010 4.018 -0.008
RESID 7 (R): CA 56.473 56.473 57.390 -0.917
RESID 7 (R): CB 30.901 30.901 30.436 0.465
RESID 7 (R): H 8.237 8.237 8.558 -0.321
RESID 8 (E): N 121.543 121.543 118.483 3.060
RESID 8 (E): HA 4.019 4.019 4.153 -0.134
RESID 8 (E): CA 56.546 56.546 54.954 1.592
RESID 8 (E): CB 30.559 30.559 30.339 0.220
RESID 8 (E): H 7.971 7.971 8.095 -0.124
RESID 9 (R): N 122.730 122.730 119.424 3.306
RESID 9 (R): HA 4.151 4.151 4.030 0.121
RESID 9 (R): CA 56.395 56.395 58.691 -2.296
RESID 9 (R): CB 30.953 30.953 30.321 0.632
RESID 9 (R): H 8.290 8.290 8.389 -0.099
RESID 10 (T): N 116.410 116.410 106.615 9.795
RESID 10 (T): HA 4.073 4.073 4.266 -0.193
RESID 10 (T): CA 62.073 62.073 61.148 0.925
RESID 10 (T): CB 70.102 70.102 70.225 -0.123
RESID 10 (T): H 8.132 8.132 7.294 0.838
RESID 11 (T): N 117.607 117.607 114.542 3.065
RESID 11 (T): HA 4.101 4.101 3.794 0.307
RESID 11 (T): CA 61.581 61.581 64.280 -2.699
RESID 11 (T): CB 70.193 70.193 68.979 1.214
RESID 11 (T): H 7.868 7.868 8.254 -0.386
RESID 12 (Y): N 122.200 122.200 119.437 2.763
RESID 12 (Y): HA 4.598 4.598 4.652 -0.054
RESID 12 (Y): CA 57.101 57.101 57.542 -0.441
RESID 12 (Y): CB 40.517 40.517 40.886 -0.369
RESID 12 (Y): H 8.053 8.053 7.955 0.098
RESID 13 (S): N 119.084 119.084 116.911 2.173
RESID 13 (S): HA 4.340 4.340 4.801 -0.461
RESID 13 (S): CA 56.906 56.906 56.646 0.260
RESID 13 (S): CB 65.860 65.860 66.396 -0.536
RESID 13 (S): H 8.976 8.976 8.137 0.839
RESID 14 (R): N 121.463 121.463 121.466 -0.003
RESID 14 (R): HA 3.750 3.750 4.339 -0.589
RESID 14 (R): CA 59.978 59.978 58.489 1.489
RESID 14 (R): CB 29.445 29.445 30.258 -0.812
RESID 14 (R): H 8.824 8.824 8.824 -0.000
RESID 15 (Q): N 117.760 117.760 119.805 -2.045
RESID 15 (Q): HA 3.817 3.817 3.967 -0.150
RESID 15 (Q): CA 59.606 59.606 59.696 -0.090
RESID 15 (Q): CB 28.230 28.230 27.788 0.442
RESID 15 (Q): H 8.341 8.341 8.752 -0.411
RESID 16 (Q): N 117.933 117.933 117.147 0.786
RESID 16 (Q): HA 3.502 3.502 4.053 -0.551
RESID 16 (Q): CA 59.533 59.533 58.725 0.808
RESID 16 (Q): CB 28.430 28.430 27.684 0.746
RESID 16 (Q): H 7.487 7.487 8.688 -1.201
RESID 17 (L): N 117.025 117.025 115.563 1.462
RESID 17 (L): HA 3.372 3.372 4.301 -0.929
RESID 17 (L): CA 57.761 57.761 56.166 1.595
RESID 17 (L): CB 41.492 41.492 41.657 -0.165
RESID 17 (L): H 8.070 8.070 7.419 0.651
RESID 18 (E): N 118.469 118.469 121.335 -2.866
RESID 18 (E): HA 3.730 3.730 4.147 -0.417
RESID 18 (E): CA 59.767 59.767 59.510 0.257
RESID 18 (E): CB 29.551 29.551 29.598 -0.047
RESID 18 (E): H 7.857 7.857 7.909 -0.052
RESID 19 (I): N 121.154 121.154 118.860 2.294
RESID 19 (I): HA 3.420 3.420 3.752 -0.332
RESID 19 (I): CA 64.537 64.537 65.846 -1.308
RESID 19 (I): CB 37.691 37.691 37.587 0.104
RESID 19 (I): H 7.076 7.076 7.756 -0.680
RESID 20 (L): N 122.911 122.911 117.224 5.687
RESID 20 (L): HA 3.324 3.324 4.574 -1.250
RESID 20 (L): CA 58.717 58.717 56.750 1.967
RESID 20 (L): CB 38.562 38.562 40.176 -1.615
RESID 20 (L): H 7.600 7.600 7.307 0.293
RESID 21 (E): N 118.448 118.448 119.902 -1.454
RESID 21 (E): HA 4.012 4.012 4.145 -0.133
RESID 21 (E): CA 58.928 58.928 59.452 -0.524
RESID 21 (E): CB 29.141 29.141 29.624 -0.483
RESID 21 (E): H 8.354 8.354 8.047 0.307
RESID 22 (T): N 116.336 116.336 113.668 2.668
RESID 22 (T): HA 3.745 3.745 4.308 -0.563
RESID 22 (T): CA 67.433 67.433 65.530 1.903
RESID 22 (T): CB 68.490 68.490 69.538 -1.048
RESID 22 (T): H 7.703 7.703 8.525 -0.822
RESID 23 (L): N 123.532 123.532 123.123 0.409
RESID 23 (L): HA 4.199 4.199 4.153 0.046
RESID 23 (L): CA 58.295 58.295 58.170 0.125
RESID 23 (L): CB 40.837 40.837 42.022 -1.185
RESID 23 (L): H 7.501 7.501 7.679 -0.178
RESID 24 (F): N 120.756 120.756 119.500 1.256
RESID 24 (F): HA 4.435 4.435 4.261 0.174
RESID 24 (F): CA 61.332 61.332 60.733 0.599
RESID 24 (F): CB 38.978 38.978 38.831 0.147
RESID 24 (F): H 8.708 8.708 8.391 0.317
RESID 25 (N): N 113.604 113.604 115.639 -2.035
RESID 25 (N): HA 4.074 4.074 4.202 -0.128
RESID 25 (N): CA 55.349 55.349 54.734 0.615
RESID 25 (N): CB 38.800 38.800 38.911 -0.111
RESID 25 (N): H 7.827 7.827 7.754 0.073
RESID 26 (E): N 120.985 120.985 119.378 1.607
RESID 26 (E): HA 3.971 3.971 4.095 -0.124
RESID 26 (E): CA 58.501 58.501 58.408 0.093
RESID 26 (E): CB 30.088 30.088 30.398 -0.309
RESID 26 (E): H 7.532 7.532 8.148 -0.616
RESID 27 (T): N 115.986 115.986 107.760 8.226
RESID 27 (T): HA 4.085 4.085 4.324 -0.239
RESID 27 (T): CA 59.365 59.365 60.928 -1.563
RESID 27 (T): CB 69.151 69.151 69.510 -0.359
RESID 27 (T): H 8.719 8.719 7.933 0.786
RESID 28 (Q): N 122.144 122.144 119.707 2.437
RESID 28 (Q): HA 3.654 3.654 4.524 -0.870
RESID 28 (Q): CA 57.220 57.220 55.360 1.860
RESID 28 (Q): CB 27.060 27.060 28.833 -1.773
RESID 28 (Q): H 7.963 7.963 8.073 -0.110
RESID 29 (Y): N 114.355 114.355 120.330 -5.975
RESID 29 (Y): HA 4.429 4.429 4.861 -0.432
RESID 29 (Y): CA 55.457 55.457 53.263 2.194
RESID 29 (Y): CB 38.997 38.997 37.808 1.189
RESID 29 (Y): H 7.680 7.680 7.753 -0.073
RESID 30 (P): HA 4.074 4.074 4.318 -0.244
RESID 30 (P): CA 62.403 62.403 63.028 -0.625
RESID 30 (P): CB 31.686 31.686 30.864 0.822
RESID 31 (D): N 123.957 123.957 123.249 0.708
RESID 31 (D): HA 4.191 4.191 4.814 -0.623
RESID 31 (D): CA 52.813 52.813 53.150 -0.337
RESID 31 (D): CB 41.087 41.087 44.245 -3.158
RESID 31 (D): H 8.496 8.496 7.981 0.515
RESID 32 (V): N 117.950 117.950 119.062 -1.112
RESID 32 (V): HA 3.198 3.198 3.756 -0.558
RESID 32 (V): CA 66.250 66.250 65.426 0.824
RESID 32 (V): CB 31.493 31.493 31.536 -0.043
RESID 32 (V): H 8.162 8.162 8.397 -0.235
RESID 33 (F): N 120.199 120.199 118.973 1.226
RESID 33 (F): HA 4.036 4.036 4.222 -0.186
RESID 33 (F): CA 60.514 60.514 60.944 -0.430
RESID 33 (F): CB 37.933 37.933 38.526 -0.593
RESID 33 (F): H 6.841 6.841 8.395 -1.554
RESID 34 (A): N 123.742 123.742 121.388 2.354
RESID 34 (A): HA 3.882 3.882 4.028 -0.146
RESID 34 (A): CA 55.142 55.142 54.267 0.875
RESID 34 (A): CB 18.559 18.559 19.128 -0.570
RESID 34 (A): H 8.139 8.139 7.966 0.173
RESID 35 (R): N 116.197 116.197 118.524 -2.327
RESID 35 (R): HA 3.554 3.554 3.839 -0.285
RESID 35 (R): CA 60.747 60.747 59.228 1.519
RESID 35 (R): CB 31.170 31.170 29.583 1.587
RESID 35 (R): H 8.281 8.281 7.882 0.399
RESID 36 (E): N 119.133 119.133 118.154 0.979
RESID 36 (E): HA 3.697 3.697 4.002 -0.305
RESID 36 (E): CA 59.710 59.710 58.813 0.897
RESID 36 (E): CB 29.450 29.450 29.470 -0.020
RESID 36 (E): H 8.382 8.382 8.376 0.006
RESID 37 (R): N 119.597 119.597 118.684 0.913
RESID 37 (R): HA 3.912 3.912 4.115 -0.203
RESID 37 (R): CA 59.693 59.693 58.660 1.032
RESID 37 (R): CB 30.003 30.003 30.796 -0.793
RESID 37 (R): H 7.707 7.707 7.519 0.188
RESID 38 (V): N 119.099 119.099 117.954 1.145
RESID 38 (V): HA 3.775 3.775 3.679 0.096
RESID 38 (V): CA 65.819 65.819 65.663 0.156
RESID 38 (V): CB 31.643 31.643 31.141 0.502
RESID 38 (V): H 7.630 7.630 8.073 -0.444
RESID 39 (A): N 124.624 124.624 122.470 2.154
RESID 39 (A): HA 3.691 3.691 3.976 -0.285
RESID 39 (A): CA 56.414 56.414 54.928 1.486
RESID 39 (A): CB 18.250 18.250 18.312 -0.062
RESID 39 (A): H 8.196 8.196 8.103 0.093
RESID 40 (D): N 115.786 115.786 115.376 0.410
RESID 40 (D): HA 4.197 4.197 4.599 -0.402
RESID 40 (D): CA 56.815 56.815 55.774 1.041
RESID 40 (D): CB 41.307 41.307 41.152 0.155
RESID 40 (D): H 7.510 7.510 8.124 -0.614
RESID 41 (Q): N 118.952 118.952 118.039 0.913
RESID 41 (Q): HA 3.835 3.835 4.245 -0.410
RESID 41 (Q): CA 59.319 59.319 58.025 1.294
RESID 41 (Q): CB 29.565 29.565 29.723 -0.158
RESID 41 (Q): H 7.643 7.643 7.902 -0.259
RESID 42 (I): N 108.381 108.381 111.332 -2.951
RESID 42 (I): HA 4.392 4.392 4.512 -0.120
RESID 42 (I): CA 60.792 60.792 61.030 -0.238
RESID 42 (I): CB 38.442 38.442 38.551 -0.109
RESID 42 (I): H 8.076 8.076 7.551 0.525
RESID 43 (R): N 119.055 119.055 118.006 1.049
RESID 43 (R): HA 3.738 3.738 4.029 -0.291
RESID 43 (R): CA 56.823 56.823 56.518 0.305
RESID 43 (R): CB 26.066 26.066 27.630 -1.564
RESID 43 (R): H 7.588 7.588 7.508 0.080
RESID 44 (L): N 119.135 119.135 119.268 -0.133
RESID 44 (L): HA 4.568 4.568 4.707 -0.139
RESID 44 (L): CA 52.996 52.996 53.116 -0.120
RESID 44 (L): CB 47.600 47.600 45.444 2.156
RESID 44 (L): H 7.648 7.648 8.256 -0.608
RESID 45 (Q): N 118.784 118.784 119.891 -1.107
RESID 45 (Q): HA 4.065 4.065 4.273 -0.208
RESID 45 (Q): CA 56.327 56.327 56.886 -0.559
RESID 45 (Q): CB 29.802 29.802 29.528 0.274
RESID 45 (Q): H 8.107 8.107 8.447 -0.340
RESID 46 (E): N 125.074 125.074 123.783 1.291
RESID 46 (E): HA 3.543 3.543 4.075 -0.532
RESID 46 (E): CA 61.163 61.163 59.070 2.093
RESID 46 (E): CB 28.636 28.636 29.264 -0.628
RESID 46 (E): H 9.097 9.097 8.890 0.207
RESID 47 (S): N 113.706 113.706 114.683 -0.977
RESID 47 (S): HA 3.828 3.828 4.403 -0.575
RESID 47 (S): CA 61.464 61.464 59.545 1.919
RESID 47 (S): CB 61.867 61.867 63.036 -1.169
RESID 47 (S): H 8.533 8.533 8.045 0.488
RESID 48 (R): N 121.795 121.795 121.165 0.630
RESID 48 (R): HA 4.048 4.048 4.095 -0.047
RESID 48 (R): CA 58.156 58.156 58.752 -0.596
RESID 48 (R): CB 29.475 29.475 29.764 -0.288
RESID 48 (R): H 7.153 7.153 8.171 -1.018
RESID 49 (I): N 121.647 121.647 120.699 0.948
RESID 49 (I): HA 3.635 3.635 4.049 -0.414
RESID 49 (I): CA 64.513 64.513 64.284 0.229
RESID 49 (I): CB 36.823 36.823 37.859 -1.036
RESID 49 (I): H 7.613 7.613 7.898 -0.285
RESID 50 (Q): N 118.579 118.579 118.537 0.042
RESID 50 (Q): HA 4.133 4.133 4.137 -0.004
RESID 50 (Q): CA 60.473 60.473 59.241 1.232
RESID 50 (Q): CB 29.032 29.032 28.299 0.734
RESID 50 (Q): H 8.051 8.051 7.758 0.293
RESID 51 (V): N 120.580 120.580 115.021 5.559
RESID 51 (V): HA 3.443 3.443 3.828 -0.385
RESID 51 (V): CA 67.087 67.087 64.605 2.482
RESID 51 (V): CB 32.278 32.278 30.645 1.633
RESID 51 (V): H 7.372 7.372 7.550 -0.178
RESID 52 (W): N 121.485 121.485 120.926 0.559
RESID 52 (W): HA 3.774 3.774 4.557 -0.783
RESID 52 (W): CA 63.502 63.502 58.480 5.022
RESID 52 (W): CB 28.388 28.388 29.717 -1.329
RESID 52 (W): H 8.135 8.135 7.162 0.973
RESID 53 (F): N 118.122 118.122 121.302 -3.180
RESID 53 (F): HA 3.421 3.421 4.210 -0.789
RESID 53 (F): CA 63.987 63.987 60.010 3.977
RESID 53 (F): CB 39.352 39.352 39.043 0.309
RESID 53 (F): H 8.764 8.764 8.519 0.245
RESID 54 (K): N 120.838 120.838 118.600 2.238
RESID 54 (K): HA 3.715 3.715 3.787 -0.072
RESID 54 (K): CA 60.677 60.677 57.332 3.345
RESID 54 (K): CB 32.191 32.191 32.377 -0.186
RESID 54 (K): H 7.947 7.947 7.592 0.355
RESID 55 (N): N 118.986 118.986 119.585 -0.599
RESID 55 (N): HA 4.121 4.121 4.407 -0.286
RESID 55 (N): CA 55.695 55.695 56.707 -1.012
RESID 55 (N): CB 37.740 37.740 38.450 -0.710
RESID 55 (N): H 7.953 7.953 8.361 -0.408
RESID 56 (R): N 124.991 124.991 119.220 5.771
RESID 56 (R): HA 3.282 3.282 4.142 -0.860
RESID 56 (R): CA 56.848 56.848 57.950 -1.101
RESID 56 (R): CB 27.672 27.672 30.216 -2.544
RESID 56 (R): H 8.263 8.263 8.269 -0.006
RESID 57 (R): N 120.173 120.173 120.097 0.076
RESID 57 (R): HA 3.789 3.789 3.405 0.384
RESID 57 (R): CA 61.179 61.179 58.069 3.111
RESID 57 (R): CB 31.525 31.525 28.919 2.606
RESID 57 (R): H 8.343 8.343 7.652 0.691
RESID 58 (A): N 121.602 121.602 119.327 2.275
RESID 58 (A): HA 3.911 3.911 4.481 -0.570
RESID 58 (A): CA 55.341 55.341 53.756 1.585
RESID 58 (A): CB 17.776 17.776 19.175 -1.399
RESID 58 (A): H 7.179 7.179 7.967 -0.788
RESID 59 (K): N 119.515 119.515 120.783 -1.268
RESID 59 (K): HA 3.730 3.730 3.993 -0.263
RESID 59 (K): CA 59.325 59.325 58.315 1.010
RESID 59 (K): CB 32.573 32.573 31.700 0.873
RESID 59 (K): H 7.463 7.463 7.675 -0.212
RESID 60 (Y): N 120.152 120.152 118.872 1.280
RESID 60 (Y): HA 4.160 4.160 4.259 -0.099
RESID 60 (Y): CA 61.014 61.014 60.002 1.012
RESID 60 (Y): CB 38.810 38.810 37.336 1.474
RESID 60 (Y): H 7.874 7.874 7.882 -0.008
RESID 61 (R): N 118.122 118.122 118.750 -0.628
RESID 61 (R): HA 3.831 3.831 3.560 0.271
RESID 61 (R): CA 59.199 59.199 58.406 0.793
RESID 61 (R): CB 30.310 30.310 29.974 0.336
RESID 61 (R): H 7.943 7.943 7.446 0.497
RESID 62 (L): N 119.191 119.191 120.108 -0.917
RESID 62 (L): HA 3.930 3.930 4.012 -0.082
RESID 62 (L): CA 57.121 57.121 57.855 -0.734
RESID 62 (L): CB 42.109 42.109 41.437 0.672
RESID 62 (L): H 7.407 7.407 7.308 0.099
RESID 63 (Q): N 118.201 118.201 117.103 1.098
RESID 63 (Q): HA 3.873 3.873 3.950 -0.077
RESID 63 (Q): CA 57.338 57.338 58.684 -1.346
RESID 63 (Q): CB 28.871 28.871 27.902 0.969
RESID 63 (Q): H 7.676 7.676 8.489 -0.813
RESID 64 (E): N 120.152 120.152 120.027 0.125
RESID 64 (E): HA 3.800 3.800 3.994 -0.194
RESID 64 (E): CA 57.503 57.503 59.065 -1.562
RESID 64 (E): CB 30.187 30.187 29.474 0.713
RESID 64 (E): H 7.808 7.808 7.892 -0.084
RESID 65 (K): N 120.364 120.364 114.425 5.939
RESID 65 (K): HA 3.986 3.986 4.388 -0.402
RESID 65 (K): CA 56.871 56.871 56.688 0.183
RESID 65 (K): CB 32.473 32.473 32.878 -0.405
RESID 65 (K): H 7.695 7.695 7.569 0.126
RESID 66 (Q): N 120.265 120.265 120.371 -0.106
RESID 66 (Q): HA 4.028 4.028 4.128 -0.100
RESID 66 (Q): CA 55.796 55.796 58.217 -2.421
RESID 66 (Q): CB 29.299 29.299 29.692 -0.393
RESID 66 (Q): H 7.906 7.906 7.977 -0.071
RESID 67 (K): N 124.357 124.357 119.169 5.188
RESID 67 (K): HA 4.316 4.316 4.728 -0.412
RESID 67 (K): CA 54.596 54.596 53.442 1.154
RESID 67 (K): CB 32.457 32.457 32.524 -0.067
RESID 67 (K): H 7.963 7.963 7.682 0.281
N HA C CA CB H
RESID 3 (R): 0.506 -0.299 ----- 0.650 -2.334 -0.035
RESID 4 (K): -0.114 -0.534 ----- -0.384 -0.776 -0.914
RESID 5 (N): 5.127 -0.389 ----- -0.428 -0.963 -0.379
RESID 6 (R): 1.124 -0.452 ----- 0.414 0.304 -0.270
RESID 7 (R): 2.606 -0.008 ----- -0.917 0.465 -0.321
RESID 8 (E): 3.060 -0.134 ----- 1.592 0.220 -0.124
RESID 9 (R): 3.306 0.121 ----- -2.296 0.632 -0.099
RESID 10 (T): 9.795 -0.193 ----- 0.925 -0.123 0.838
RESID 11 (T): 3.065 0.307 ----- -2.699 1.214 -0.386
RESID 12 (Y): 2.763 -0.054 ----- -0.441 -0.369 0.098
RESID 13 (S): 2.173 -0.461 ----- 0.260 -0.536 0.839
RESID 14 (R): -0.003 -0.589 ----- 1.489 -0.812 -0.000
RESID 15 (Q): -2.045 -0.150 ----- -0.090 0.442 -0.411
RESID 16 (Q): 0.786 -0.551 ----- 0.808 0.746 -1.201
RESID 17 (L): 1.462 -0.929 ----- 1.595 -0.165 0.651
RESID 18 (E): -2.866 -0.417 ----- 0.257 -0.047 -0.052
RESID 19 (I): 2.294 -0.332 ----- -1.308 0.104 -0.680
RESID 20 (L): 5.687 -1.250 ----- 1.967 -1.615 0.293
RESID 21 (E): -1.454 -0.133 ----- -0.524 -0.483 0.307
RESID 22 (T): 2.668 -0.563 ----- 1.903 -1.048 -0.822
RESID 23 (L): 0.409 0.046 ----- 0.125 -1.185 -0.178
RESID 24 (F): 1.256 0.174 ----- 0.599 0.147 0.317
RESID 25 (N): -2.035 -0.128 ----- 0.615 -0.111 0.073
RESID 26 (E): 1.607 -0.124 ----- 0.093 -0.309 -0.616
RESID 27 (T): 8.226 -0.239 ----- -1.563 -0.359 0.786
RESID 28 (Q): 2.437 -0.870 ----- 1.860 -1.773 -0.110
RESID 29 (Y): -5.975 -0.432 ----- 2.194 1.189 -0.073
RESID 30 (P): ----- -0.244 ----- -0.625 0.822 -----
RESID 31 (D): 0.708 -0.623 ----- -0.337 -3.158 0.515
RESID 32 (V): -1.112 -0.558 ----- 0.824 -0.043 -0.235
RESID 33 (F): 1.226 -0.186 ----- -0.430 -0.593 -1.554
RESID 34 (A): 2.354 -0.146 ----- 0.875 -0.570 0.173
RESID 35 (R): -2.327 -0.285 ----- 1.519 1.587 0.399
RESID 36 (E): 0.979 -0.305 ----- 0.897 -0.020 0.006
RESID 37 (R): 0.913 -0.203 ----- 1.032 -0.793 0.188
RESID 38 (V): 1.145 0.096 ----- 0.156 0.502 -0.444
RESID 39 (A): 2.154 -0.285 ----- 1.486 -0.062 0.093
RESID 40 (D): 0.410 -0.402 ----- 1.041 0.155 -0.614
RESID 41 (Q): 0.913 -0.410 ----- 1.294 -0.158 -0.259
RESID 42 (I): -2.951 -0.120 ----- -0.238 -0.109 0.525
RESID 43 (R): 1.049 -0.291 ----- 0.305 -1.564 0.080
RESID 44 (L): -0.133 -0.139 ----- -0.120 2.156 -0.608
RESID 45 (Q): -1.107 -0.208 ----- -0.559 0.274 -0.340
RESID 46 (E): 1.291 -0.532 ----- 2.093 -0.628 0.207
RESID 47 (S): -0.977 -0.575 ----- 1.919 -1.169 0.488
RESID 48 (R): 0.630 -0.047 ----- -0.596 -0.288 -1.018
RESID 49 (I): 0.948 -0.414 ----- 0.229 -1.036 -0.285
RESID 50 (Q): 0.042 -0.004 ----- 1.232 0.734 0.293
RESID 51 (V): 5.559 -0.385 ----- 2.482 1.633 -0.178
RESID 52 (W): 0.559 -0.783 ----- 5.022 -1.329 0.973
RESID 53 (F): -3.180 -0.789 ----- 3.977 0.309 0.245
RESID 54 (K): 2.238 -0.072 ----- 3.345 -0.186 0.355
RESID 55 (N): -0.599 -0.286 ----- -1.012 -0.710 -0.408
RESID 56 (R): 5.771 -0.860 ----- -1.101 -2.544 -0.006
RESID 57 (R): 0.076 0.384 ----- 3.111 2.606 0.691
RESID 58 (A): 2.275 -0.570 ----- 1.585 -1.399 -0.788
RESID 59 (K): -1.268 -0.263 ----- 1.010 0.873 -0.212
RESID 60 (Y): 1.280 -0.099 ----- 1.012 1.474 -0.008
RESID 61 (R): -0.628 0.271 ----- 0.793 0.336 0.497
RESID 62 (L): -0.917 -0.082 ----- -0.734 0.672 0.099
RESID 63 (Q): 1.098 -0.077 ----- -1.346 0.969 -0.813
RESID 64 (E): 0.125 -0.194 ----- -1.562 0.713 -0.084
RESID 65 (K): 5.939 -0.402 ----- 0.183 -0.405 0.126
RESID 66 (Q): -0.106 -0.100 ----- -2.421 -0.393 -0.071
RESID 67 (K): 5.188 -0.412 ----- 1.154 -0.067 0.281
DATA CS_STAT_INFO N RMS: 2.914 ppm Count: 64 Average Difference: -1.179 +/- 2.686 ppm
DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 66 Average Difference: 0.293 +/- 0.301 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.526 ppm Count: 66 Average Difference: -0.521 +/- 1.446 ppm
DATA CS_STAT_INFO CB RMS: 1.077 ppm Count: 66 Average Difference: 0.104 +/- 1.080 ppm
DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 64 Average Difference: 0.065 +/- 0.509 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.258 -0.024
RESID 2 (P): CA 63.216 63.216 63.817 -0.601
RESID 2 (P): CB 32.566 32.566 32.154 0.412
RESID 3 (R): N 122.101 122.101 116.847 5.254
RESID 3 (R): HA 4.051 4.051 4.103 -0.052
RESID 3 (R): CA 56.508 56.508 54.610 1.898
RESID 3 (R): CB 30.742 30.742 30.812 -0.070
RESID 3 (R): H 8.377 8.377 7.468 0.909
RESID 4 (K): N 123.421 123.421 125.078 -1.657
RESID 4 (K): HA 4.020 4.020 4.092 -0.072
RESID 4 (K): CA 56.582 56.582 58.230 -1.648
RESID 4 (K): CB 33.202 33.202 32.901 0.301
RESID 4 (K): H 8.278 8.278 8.474 -0.196
RESID 5 (N): N 120.133 120.133 115.120 5.013
RESID 5 (N): HA 4.420 4.420 4.791 -0.371
RESID 5 (N): CA 53.372 53.372 53.364 0.008
RESID 5 (N): CB 38.896 38.896 39.554 -0.658
RESID 5 (N): H 8.318 8.318 8.296 0.022
RESID 6 (R): N 121.990 121.990 120.194 1.796
RESID 6 (R): HA 4.039 4.039 4.715 -0.676
RESID 6 (R): CA 56.539 56.539 55.233 1.306
RESID 6 (R): CB 30.729 30.729 32.947 -2.218
RESID 6 (R): H 8.185 8.185 8.437 -0.252
RESID 7 (R): N 122.520 122.520 119.754 2.766
RESID 7 (R): HA 4.010 4.010 4.822 -0.812
RESID 7 (R): CA 56.473 56.473 55.566 0.907
RESID 7 (R): CB 30.901 30.901 31.429 -0.528
RESID 7 (R): H 8.237 8.237 8.619 -0.382
RESID 8 (E): N 121.543 121.543 119.514 2.029
RESID 8 (E): HA 4.019 4.019 4.394 -0.375
RESID 8 (E): CA 56.546 56.546 57.894 -1.348
RESID 8 (E): CB 30.559 30.559 30.198 0.361
RESID 8 (E): H 7.971 7.971 9.112 -1.141
RESID 9 (R): N 122.730 122.730 119.370 3.360
RESID 9 (R): HA 4.151 4.151 4.339 -0.188
RESID 9 (R): CA 56.395 56.395 57.864 -1.469
RESID 9 (R): CB 30.953 30.953 31.198 -0.245
RESID 9 (R): H 8.290 8.290 8.678 -0.388
RESID 10 (T): N 116.410 116.410 108.107 8.303
RESID 10 (T): HA 4.073 4.073 4.407 -0.334
RESID 10 (T): CA 62.073 62.073 61.113 0.960
RESID 10 (T): CB 70.102 70.102 69.156 0.946
RESID 10 (T): H 8.132 8.132 7.543 0.589
RESID 11 (T): N 117.607 117.607 116.501 1.106
RESID 11 (T): HA 4.101 4.101 4.074 0.027
RESID 11 (T): CA 61.581 61.581 64.332 -2.751
RESID 11 (T): CB 70.193 70.193 68.877 1.316
RESID 11 (T): H 7.868 7.868 8.334 -0.466
RESID 12 (Y): N 122.200 122.200 114.247 7.953
RESID 12 (Y): HA 4.598 4.598 4.848 -0.250
RESID 12 (Y): CA 57.101 57.101 55.797 1.304
RESID 12 (Y): CB 40.517 40.517 39.571 0.946
RESID 12 (Y): H 8.053 8.053 7.095 0.958
RESID 13 (S): N 119.084 119.084 117.846 1.238
RESID 13 (S): HA 4.340 4.340 4.959 -0.619
RESID 13 (S): CA 56.906 56.906 56.604 0.302
RESID 13 (S): CB 65.860 65.860 65.656 0.204
RESID 13 (S): H 8.976 8.976 8.556 0.420
RESID 14 (R): N 121.463 121.463 120.479 0.984
RESID 14 (R): HA 3.750 3.750 4.342 -0.592
RESID 14 (R): CA 59.978 59.978 58.046 1.932
RESID 14 (R): CB 29.445 29.445 30.139 -0.694
RESID 14 (R): H 8.824 8.824 8.815 0.009
RESID 15 (Q): N 117.760 117.760 119.572 -1.812
RESID 15 (Q): HA 3.817 3.817 3.900 -0.083
RESID 15 (Q): CA 59.606 59.606 59.282 0.324
RESID 15 (Q): CB 28.230 28.230 27.871 0.359
RESID 15 (Q): H 8.341 8.341 7.743 0.598
RESID 16 (Q): N 117.933 117.933 116.500 1.433
RESID 16 (Q): HA 3.502 3.502 4.168 -0.666
RESID 16 (Q): CA 59.533 59.533 58.240 1.293
RESID 16 (Q): CB 28.430 28.430 28.085 0.344
RESID 16 (Q): H 7.487 7.487 8.465 -0.978
RESID 17 (L): N 117.025 117.025 116.283 0.742
RESID 17 (L): HA 3.372 3.372 4.291 -0.919
RESID 17 (L): CA 57.761 57.761 55.595 2.166
RESID 17 (L): CB 41.492 41.492 42.036 -0.544
RESID 17 (L): H 8.070 8.070 7.699 0.371
RESID 18 (E): N 118.469 118.469 121.236 -2.767
RESID 18 (E): HA 3.730 3.730 4.154 -0.424
RESID 18 (E): CA 59.767 59.767 59.442 0.325
RESID 18 (E): CB 29.551 29.551 29.561 -0.010
RESID 18 (E): H 7.857 7.857 8.024 -0.167
RESID 19 (I): N 121.154 121.154 118.847 2.307
RESID 19 (I): HA 3.420 3.420 3.765 -0.345
RESID 19 (I): CA 64.537 64.537 65.822 -1.285
RESID 19 (I): CB 37.691 37.691 37.605 0.086
RESID 19 (I): H 7.076 7.076 7.691 -0.615
RESID 20 (L): N 122.911 122.911 117.248 5.663
RESID 20 (L): HA 3.324 3.324 4.579 -1.255
RESID 20 (L): CA 58.717 58.717 56.726 1.991
RESID 20 (L): CB 38.562 38.562 40.149 -1.587
RESID 20 (L): H 7.600 7.600 7.300 0.300
RESID 21 (E): N 118.448 118.448 119.785 -1.337
RESID 21 (E): HA 4.012 4.012 4.112 -0.100
RESID 21 (E): CA 58.928 58.928 59.404 -0.476
RESID 21 (E): CB 29.141 29.141 29.614 -0.473
RESID 21 (E): H 8.354 8.354 7.980 0.374
RESID 22 (T): N 116.336 116.336 113.110 3.226
RESID 22 (T): HA 3.745 3.745 4.333 -0.588
RESID 22 (T): CA 67.433 67.433 66.008 1.425
RESID 22 (T): CB 68.490 68.490 69.615 -1.125
RESID 22 (T): H 7.703 7.703 8.488 -0.785
RESID 23 (L): N 123.532 123.532 123.290 0.242
RESID 23 (L): HA 4.199 4.199 4.172 0.027
RESID 23 (L): CA 58.295 58.295 58.070 0.225
RESID 23 (L): CB 40.837 40.837 42.012 -1.175
RESID 23 (L): H 7.501 7.501 7.723 -0.222
RESID 24 (F): N 120.756 120.756 118.791 1.965
RESID 24 (F): HA 4.435 4.435 4.192 0.243
RESID 24 (F): CA 61.332 61.332 60.907 0.425
RESID 24 (F): CB 38.978 38.978 39.018 -0.040
RESID 24 (F): H 8.708 8.708 8.286 0.422
RESID 25 (N): N 113.604 113.604 116.008 -2.404
RESID 25 (N): HA 4.074 4.074 4.488 -0.414
RESID 25 (N): CA 55.349 55.349 55.250 0.099
RESID 25 (N): CB 38.800 38.800 38.995 -0.195
RESID 25 (N): H 7.827 7.827 7.820 0.007
RESID 26 (E): N 120.985 120.985 119.360 1.625
RESID 26 (E): HA 3.971 3.971 4.115 -0.144
RESID 26 (E): CA 58.501 58.501 58.621 -0.120
RESID 26 (E): CB 30.088 30.088 30.443 -0.355
RESID 26 (E): H 7.532 7.532 8.025 -0.493
RESID 27 (T): N 115.986 115.986 110.737 5.249
RESID 27 (T): HA 4.085 4.085 4.213 -0.128
RESID 27 (T): CA 59.365 59.365 61.505 -2.140
RESID 27 (T): CB 69.151 69.151 69.332 -0.181
RESID 27 (T): H 8.719 8.719 8.000 0.719
RESID 28 (Q): N 122.144 122.144 122.428 -0.284
RESID 28 (Q): HA 3.654 3.654 4.368 -0.714
RESID 28 (Q): CA 57.220 57.220 55.615 1.605
RESID 28 (Q): CB 27.060 27.060 28.404 -1.344
RESID 28 (Q): H 7.963 7.963 8.038 -0.075
RESID 29 (Y): N 114.355 114.355 119.887 -5.532
RESID 29 (Y): HA 4.429 4.429 4.885 -0.456
RESID 29 (Y): CA 55.457 55.457 53.313 2.144
RESID 29 (Y): CB 38.997 38.997 37.860 1.137
RESID 29 (Y): H 7.680 7.680 7.634 0.046
RESID 30 (P): HA 4.074 4.074 4.352 -0.278
RESID 30 (P): CA 62.403 62.403 62.984 -0.581
RESID 30 (P): CB 31.686 31.686 31.007 0.679
RESID 31 (D): N 123.957 123.957 122.352 1.605
RESID 31 (D): HA 4.191 4.191 4.963 -0.772
RESID 31 (D): CA 52.813 52.813 52.273 0.540
RESID 31 (D): CB 41.087 41.087 44.816 -3.729
RESID 31 (D): H 8.496 8.496 7.999 0.497
RESID 32 (V): N 117.950 117.950 119.509 -1.559
RESID 32 (V): HA 3.198 3.198 3.743 -0.544
RESID 32 (V): CA 66.250 66.250 65.424 0.826
RESID 32 (V): CB 31.493 31.493 31.566 -0.073
RESID 32 (V): H 8.162 8.162 8.369 -0.207
RESID 33 (F): N 120.199 120.199 119.245 0.954
RESID 33 (F): HA 4.036 4.036 4.157 -0.121
RESID 33 (F): CA 60.514 60.514 61.194 -0.680
RESID 33 (F): CB 37.933 37.933 38.514 -0.581
RESID 33 (F): H 6.841 6.841 8.388 -1.547
RESID 34 (A): N 123.742 123.742 121.789 1.953
RESID 34 (A): HA 3.882 3.882 4.120 -0.238
RESID 34 (A): CA 55.142 55.142 54.239 0.903
RESID 34 (A): CB 18.559 18.559 19.037 -0.478
RESID 34 (A): H 8.139 8.139 8.037 0.102
RESID 35 (R): N 116.197 116.197 118.974 -2.777
RESID 35 (R): HA 3.554 3.554 3.826 -0.272
RESID 35 (R): CA 60.747 60.747 59.281 1.466
RESID 35 (R): CB 31.170 31.170 29.623 1.547
RESID 35 (R): H 8.281 8.281 7.944 0.337
RESID 36 (E): N 119.133 119.133 118.110 1.023
RESID 36 (E): HA 3.697 3.697 3.981 -0.284
RESID 36 (E): CA 59.710 59.710 58.737 0.973
RESID 36 (E): CB 29.450 29.450 29.461 -0.011
RESID 36 (E): H 8.382 8.382 8.303 0.079
RESID 37 (R): N 119.597 119.597 118.907 0.690
RESID 37 (R): HA 3.912 3.912 4.136 -0.224
RESID 37 (R): CA 59.693 59.693 58.838 0.855
RESID 37 (R): CB 30.003 30.003 30.666 -0.663
RESID 37 (R): H 7.707 7.707 7.568 0.139
RESID 38 (V): N 119.099 119.099 118.056 1.043
RESID 38 (V): HA 3.775 3.775 3.740 0.035
RESID 38 (V): CA 65.819 65.819 65.403 0.417
RESID 38 (V): CB 31.643 31.643 30.426 1.217
RESID 38 (V): H 7.630 7.630 8.147 -0.517
RESID 39 (A): N 124.624 124.624 123.042 1.582
RESID 39 (A): HA 3.691 3.691 3.936 -0.245
RESID 39 (A): CA 56.414 56.414 55.071 1.343
RESID 39 (A): CB 18.250 18.250 18.267 -0.017
RESID 39 (A): H 8.196 8.196 7.933 0.264
RESID 40 (D): N 115.786 115.786 115.880 -0.094
RESID 40 (D): HA 4.197 4.197 4.635 -0.438
RESID 40 (D): CA 56.815 56.815 55.880 0.935
RESID 40 (D): CB 41.307 41.307 41.229 0.078
RESID 40 (D): H 7.510 7.510 8.074 -0.564
RESID 41 (Q): N 118.952 118.952 117.557 1.395
RESID 41 (Q): HA 3.835 3.835 4.225 -0.390
RESID 41 (Q): CA 59.319 59.319 57.712 1.607
RESID 41 (Q): CB 29.565 29.565 29.367 0.198
RESID 41 (Q): H 7.643 7.643 7.794 -0.151
RESID 42 (I): N 108.381 108.381 112.724 -4.343
RESID 42 (I): HA 4.392 4.392 4.371 0.021
RESID 42 (I): CA 60.792 60.792 60.885 -0.093
RESID 42 (I): CB 38.442 38.442 38.953 -0.510
RESID 42 (I): H 8.076 8.076 7.693 0.383
RESID 43 (R): N 119.055 119.055 118.153 0.902
RESID 43 (R): HA 3.738 3.738 4.026 -0.288
RESID 43 (R): CA 56.823 56.823 56.474 0.349
RESID 43 (R): CB 26.066 26.066 27.645 -1.579
RESID 43 (R): H 7.588 7.588 7.510 0.078
RESID 44 (L): N 119.135 119.135 119.277 -0.142
RESID 44 (L): HA 4.568 4.568 4.609 -0.041
RESID 44 (L): CA 52.996 52.996 53.026 -0.031
RESID 44 (L): CB 47.600 47.600 45.354 2.246
RESID 44 (L): H 7.648 7.648 8.179 -0.531
RESID 45 (Q): N 118.784 118.784 120.456 -1.672
RESID 45 (Q): HA 4.065 4.065 4.207 -0.142
RESID 45 (Q): CA 56.327 56.327 56.606 -0.279
RESID 45 (Q): CB 29.802 29.802 29.536 0.266
RESID 45 (Q): H 8.107 8.107 8.317 -0.210
RESID 46 (E): N 125.074 125.074 125.323 -0.249
RESID 46 (E): HA 3.543 3.543 3.945 -0.402
RESID 46 (E): CA 61.163 61.163 59.348 1.815
RESID 46 (E): CB 28.636 28.636 29.400 -0.764
RESID 46 (E): H 9.097 9.097 8.957 0.140
RESID 47 (S): N 113.706 113.706 114.334 -0.628
RESID 47 (S): HA 3.828 3.828 4.305 -0.477
RESID 47 (S): CA 61.464 61.464 59.567 1.897
RESID 47 (S): CB 61.867 61.867 62.923 -1.056
RESID 47 (S): H 8.533 8.533 8.160 0.373
RESID 48 (R): N 121.795 121.795 121.062 0.733
RESID 48 (R): HA 4.048 4.048 4.168 -0.120
RESID 48 (R): CA 58.156 58.156 57.758 0.398
RESID 48 (R): CB 29.475 29.475 29.512 -0.038
RESID 48 (R): H 7.153 7.153 7.824 -0.671
RESID 49 (I): N 121.647 121.647 121.320 0.327
RESID 49 (I): HA 3.635 3.635 3.639 -0.004
RESID 49 (I): CA 64.513 64.513 64.160 0.353
RESID 49 (I): CB 36.823 36.823 37.708 -0.885
RESID 49 (I): H 7.613 7.613 8.438 -0.825
RESID 50 (Q): N 118.579 118.579 118.668 -0.089
RESID 50 (Q): HA 4.133 4.133 4.116 0.017
RESID 50 (Q): CA 60.473 60.473 59.134 1.339
RESID 50 (Q): CB 29.032 29.032 28.527 0.505
RESID 50 (Q): H 8.051 8.051 8.032 0.019
RESID 51 (V): N 120.580 120.580 115.450 5.130
RESID 51 (V): HA 3.443 3.443 3.951 -0.508
RESID 51 (V): CA 67.087 67.087 66.069 1.018
RESID 51 (V): CB 32.278 32.278 31.623 0.655
RESID 51 (V): H 7.372 7.372 7.796 -0.424
RESID 52 (W): N 121.485 121.485 120.074 1.411
RESID 52 (W): HA 3.774 3.774 4.672 -0.898
RESID 52 (W): CA 63.502 63.502 58.620 4.882
RESID 52 (W): CB 28.388 28.388 29.241 -0.852
RESID 52 (W): H 8.135 8.135 7.361 0.774
RESID 53 (F): N 118.122 118.122 121.218 -3.096
RESID 53 (F): HA 3.421 3.421 4.187 -0.766
RESID 53 (F): CA 63.987 63.987 60.016 3.971
RESID 53 (F): CB 39.352 39.352 38.947 0.405
RESID 53 (F): H 8.764 8.764 8.441 0.323
RESID 54 (K): N 120.838 120.838 118.324 2.514
RESID 54 (K): HA 3.715 3.715 3.881 -0.166
RESID 54 (K): CA 60.677 60.677 57.179 3.498
RESID 54 (K): CB 32.191 32.191 32.449 -0.258
RESID 54 (K): H 7.947 7.947 7.699 0.248
RESID 55 (N): N 118.986 118.986 119.746 -0.760
RESID 55 (N): HA 4.121 4.121 4.249 -0.128
RESID 55 (N): CA 55.695 55.695 57.090 -1.395
RESID 55 (N): CB 37.740 37.740 38.378 -0.638
RESID 55 (N): H 7.953 7.953 8.357 -0.404
RESID 56 (R): N 124.991 124.991 119.251 5.740
RESID 56 (R): HA 3.282 3.282 4.066 -0.784
RESID 56 (R): CA 56.848 56.848 57.821 -0.973
RESID 56 (R): CB 27.672 27.672 30.160 -2.487
RESID 56 (R): H 8.263 8.263 8.121 0.142
RESID 57 (R): N 120.173 120.173 119.867 0.306
RESID 57 (R): HA 3.789 3.789 3.579 0.210
RESID 57 (R): CA 61.179 61.179 58.379 2.800
RESID 57 (R): CB 31.525 31.525 29.386 2.139
RESID 57 (R): H 8.343 8.343 7.615 0.728
RESID 58 (A): N 121.602 121.602 119.619 1.983
RESID 58 (A): HA 3.911 3.911 4.477 -0.566
RESID 58 (A): CA 55.341 55.341 53.727 1.614
RESID 58 (A): CB 17.776 17.776 19.143 -1.367
RESID 58 (A): H 7.179 7.179 8.101 -0.922
RESID 59 (K): N 119.515 119.515 120.747 -1.232
RESID 59 (K): HA 3.730 3.730 3.975 -0.245
RESID 59 (K): CA 59.325 59.325 58.160 1.165
RESID 59 (K): CB 32.573 32.573 31.663 0.910
RESID 59 (K): H 7.463 7.463 7.638 -0.175
RESID 60 (Y): N 120.152 120.152 118.763 1.389
RESID 60 (Y): HA 4.160 4.160 4.028 0.132
RESID 60 (Y): CA 61.014 61.014 60.058 0.956
RESID 60 (Y): CB 38.810 38.810 37.457 1.353
RESID 60 (Y): H 7.874 7.874 7.848 0.026
RESID 61 (R): N 118.122 118.122 117.835 0.287
RESID 61 (R): HA 3.831 3.831 3.484 0.347
RESID 61 (R): CA 59.199 59.199 57.660 1.539
RESID 61 (R): CB 30.310 30.310 29.352 0.958
RESID 61 (R): H 7.943 7.943 7.563 0.380
RESID 62 (L): N 119.191 119.191 121.263 -2.072
RESID 62 (L): HA 3.930 3.930 4.032 -0.102
RESID 62 (L): CA 57.121 57.121 57.580 -0.459
RESID 62 (L): CB 42.109 42.109 42.242 -0.133
RESID 62 (L): H 7.407 7.407 7.675 -0.268
RESID 63 (Q): N 118.201 118.201 117.032 1.169
RESID 63 (Q): HA 3.873 3.873 3.933 -0.060
RESID 63 (Q): CA 57.338 57.338 58.486 -1.149
RESID 63 (Q): CB 28.871 28.871 27.850 1.021
RESID 63 (Q): H 7.676 7.676 8.165 -0.489
RESID 64 (E): N 120.152 120.152 120.440 -0.288
RESID 64 (E): HA 3.800 3.800 4.023 -0.223
RESID 64 (E): CA 57.503 57.503 58.930 -1.427
RESID 64 (E): CB 30.187 30.187 29.455 0.732
RESID 64 (E): H 7.808 7.808 7.862 -0.054
RESID 65 (K): N 120.364 120.364 114.435 5.929
RESID 65 (K): HA 3.986 3.986 4.435 -0.449
RESID 65 (K): CA 56.871 56.871 56.734 0.137
RESID 65 (K): CB 32.473 32.473 33.326 -0.853
RESID 65 (K): H 7.695 7.695 7.661 0.034
RESID 66 (Q): N 120.265 120.265 119.758 0.507
RESID 66 (Q): HA 4.028 4.028 4.197 -0.169
RESID 66 (Q): CA 55.796 55.796 57.158 -1.362
RESID 66 (Q): CB 29.299 29.299 29.149 0.150
RESID 66 (Q): H 7.906 7.906 7.877 0.029
RESID 67 (K): N 124.357 124.357 119.541 4.816
RESID 67 (K): HA 4.316 4.316 4.426 -0.110
RESID 67 (K): CA 54.596 54.596 54.529 0.067
RESID 67 (K): CB 32.457 32.457 32.114 0.343
RESID 67 (K): H 7.963 7.963 7.634 0.329
N HA C CA CB H
RESID 3 (R): 5.254 -0.052 ----- 1.898 -0.070 0.909
RESID 4 (K): -1.657 -0.072 ----- -1.648 0.301 -0.196
RESID 5 (N): 5.013 -0.371 ----- 0.008 -0.658 0.022
RESID 6 (R): 1.796 -0.676 ----- 1.306 -2.218 -0.252
RESID 7 (R): 2.766 -0.812 ----- 0.907 -0.528 -0.382
RESID 8 (E): 2.029 -0.375 ----- -1.348 0.361 -1.141
RESID 9 (R): 3.360 -0.188 ----- -1.469 -0.245 -0.388
RESID 10 (T): 8.303 -0.334 ----- 0.960 0.946 0.589
RESID 11 (T): 1.106 0.027 ----- -2.751 1.316 -0.466
RESID 12 (Y): 7.953 -0.250 ----- 1.304 0.946 0.958
RESID 13 (S): 1.238 -0.619 ----- 0.302 0.204 0.420
RESID 14 (R): 0.984 -0.592 ----- 1.932 -0.694 0.009
RESID 15 (Q): -1.812 -0.083 ----- 0.324 0.359 0.598
RESID 16 (Q): 1.433 -0.666 ----- 1.293 0.344 -0.978
RESID 17 (L): 0.742 -0.919 ----- 2.166 -0.544 0.371
RESID 18 (E): -2.767 -0.424 ----- 0.325 -0.010 -0.167
RESID 19 (I): 2.307 -0.345 ----- -1.285 0.086 -0.615
RESID 20 (L): 5.663 -1.255 ----- 1.991 -1.587 0.300
RESID 21 (E): -1.337 -0.100 ----- -0.476 -0.473 0.374
RESID 22 (T): 3.226 -0.588 ----- 1.425 -1.125 -0.785
RESID 23 (L): 0.242 0.027 ----- 0.225 -1.175 -0.222
RESID 24 (F): 1.965 0.243 ----- 0.425 -0.040 0.422
RESID 25 (N): -2.404 -0.414 ----- 0.099 -0.195 0.007
RESID 26 (E): 1.625 -0.144 ----- -0.120 -0.355 -0.493
RESID 27 (T): 5.249 -0.128 ----- -2.140 -0.181 0.719
RESID 28 (Q): -0.284 -0.714 ----- 1.605 -1.344 -0.075
RESID 29 (Y): -5.532 -0.456 ----- 2.144 1.137 0.046
RESID 30 (P): ----- -0.278 ----- -0.581 0.679 -----
RESID 31 (D): 1.605 -0.772 ----- 0.540 -3.729 0.497
RESID 32 (V): -1.559 -0.544 ----- 0.826 -0.073 -0.207
RESID 33 (F): 0.954 -0.121 ----- -0.680 -0.581 -1.547
RESID 34 (A): 1.953 -0.238 ----- 0.903 -0.478 0.102
RESID 35 (R): -2.777 -0.272 ----- 1.466 1.547 0.337
RESID 36 (E): 1.023 -0.284 ----- 0.973 -0.011 0.079
RESID 37 (R): 0.690 -0.224 ----- 0.855 -0.663 0.139
RESID 38 (V): 1.043 0.035 ----- 0.417 1.217 -0.517
RESID 39 (A): 1.582 -0.245 ----- 1.343 -0.017 0.264
RESID 40 (D): -0.094 -0.438 ----- 0.935 0.078 -0.564
RESID 41 (Q): 1.395 -0.390 ----- 1.607 0.198 -0.151
RESID 42 (I): -4.343 0.021 ----- -0.093 -0.510 0.383
RESID 43 (R): 0.902 -0.288 ----- 0.349 -1.579 0.078
RESID 44 (L): -0.142 -0.041 ----- -0.031 2.246 -0.531
RESID 45 (Q): -1.672 -0.142 ----- -0.279 0.266 -0.210
RESID 46 (E): -0.249 -0.402 ----- 1.815 -0.764 0.140
RESID 47 (S): -0.628 -0.477 ----- 1.897 -1.056 0.373
RESID 48 (R): 0.733 -0.120 ----- 0.398 -0.038 -0.671
RESID 49 (I): 0.327 -0.004 ----- 0.353 -0.885 -0.825
RESID 50 (Q): -0.089 0.017 ----- 1.339 0.505 0.019
RESID 51 (V): 5.130 -0.508 ----- 1.018 0.655 -0.424
RESID 52 (W): 1.411 -0.898 ----- 4.882 -0.852 0.774
RESID 53 (F): -3.096 -0.766 ----- 3.971 0.405 0.323
RESID 54 (K): 2.514 -0.166 ----- 3.498 -0.258 0.248
RESID 55 (N): -0.760 -0.128 ----- -1.395 -0.638 -0.404
RESID 56 (R): 5.740 -0.784 ----- -0.973 -2.487 0.142
RESID 57 (R): 0.306 0.210 ----- 2.800 2.139 0.728
RESID 58 (A): 1.983 -0.566 ----- 1.614 -1.367 -0.922
RESID 59 (K): -1.232 -0.245 ----- 1.165 0.910 -0.175
RESID 60 (Y): 1.389 0.132 ----- 0.956 1.353 0.026
RESID 61 (R): 0.287 0.347 ----- 1.539 0.958 0.380
RESID 62 (L): -2.072 -0.102 ----- -0.459 -0.133 -0.268
RESID 63 (Q): 1.169 -0.060 ----- -1.149 1.021 -0.489
RESID 64 (E): -0.288 -0.223 ----- -1.427 0.732 -0.054
RESID 65 (K): 5.929 -0.449 ----- 0.137 -0.853 0.034
RESID 66 (Q): 0.507 -0.169 ----- -1.362 0.150 0.029
RESID 67 (K): 4.816 -0.110 ----- 0.067 0.343 0.329
DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 64 Average Difference: -1.107 +/- 2.733 ppm
DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 66 Average Difference: 0.303 +/- 0.307 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.512 ppm Count: 66 Average Difference: -0.576 +/- 1.409 ppm
DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 66 Average Difference: 0.100 +/- 1.031 ppm
DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 64 Average Difference: 0.046 +/- 0.506 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.483 -0.249
RESID 2 (P): CA 63.216 63.216 63.197 0.019
RESID 2 (P): CB 32.566 32.566 30.621 1.945
RESID 3 (R): N 122.101 122.101 121.594 0.507
RESID 3 (R): HA 4.051 4.051 4.719 -0.668
RESID 3 (R): CA 56.508 56.508 56.453 0.055
RESID 3 (R): CB 30.742 30.742 32.668 -1.926
RESID 3 (R): H 8.377 8.377 8.339 0.038
RESID 4 (K): N 123.421 123.421 124.815 -1.394
RESID 4 (K): HA 4.020 4.020 4.329 -0.309
RESID 4 (K): CA 56.582 56.582 57.761 -1.179
RESID 4 (K): CB 33.202 33.202 32.857 0.345
RESID 4 (K): H 8.278 8.278 8.990 -0.712
RESID 5 (N): N 120.133 120.133 117.260 2.873
RESID 5 (N): HA 4.420 4.420 4.698 -0.278
RESID 5 (N): CA 53.372 53.372 54.296 -0.924
RESID 5 (N): CB 38.896 38.896 38.966 -0.070
RESID 5 (N): H 8.318 8.318 8.567 -0.249
RESID 6 (R): N 121.990 121.990 119.746 2.244
RESID 6 (R): HA 4.039 4.039 4.642 -0.603
RESID 6 (R): CA 56.539 56.539 56.438 0.101
RESID 6 (R): CB 30.729 30.729 31.933 -1.204
RESID 6 (R): H 8.185 8.185 8.559 -0.374
RESID 7 (R): N 122.520 122.520 119.581 2.939
RESID 7 (R): HA 4.010 4.010 4.522 -0.512
RESID 7 (R): CA 56.473 56.473 55.780 0.693
RESID 7 (R): CB 30.901 30.901 31.795 -0.894
RESID 7 (R): H 8.237 8.237 8.039 0.198
RESID 8 (E): N 121.543 121.543 122.456 -0.913
RESID 8 (E): HA 4.019 4.019 4.245 -0.226
RESID 8 (E): CA 56.546 56.546 56.860 -0.314
RESID 8 (E): CB 30.559 30.559 29.989 0.570
RESID 8 (E): H 7.971 7.971 8.412 -0.441
RESID 9 (R): N 122.730 122.730 119.099 3.631
RESID 9 (R): HA 4.151 4.151 4.190 -0.039
RESID 9 (R): CA 56.395 56.395 57.367 -0.972
RESID 9 (R): CB 30.953 30.953 30.870 0.083
RESID 9 (R): H 8.290 8.290 8.002 0.288
RESID 10 (T): N 116.410 116.410 106.111 10.299
RESID 10 (T): HA 4.073 4.073 4.392 -0.319
RESID 10 (T): CA 62.073 62.073 61.118 0.955
RESID 10 (T): CB 70.102 70.102 70.218 -0.116
RESID 10 (T): H 8.132 8.132 7.372 0.760
RESID 11 (T): N 117.607 117.607 115.646 1.961
RESID 11 (T): HA 4.101 4.101 4.127 -0.026
RESID 11 (T): CA 61.581 61.581 65.622 -4.041
RESID 11 (T): CB 70.193 70.193 69.140 1.053
RESID 11 (T): H 7.868 7.868 8.434 -0.566
RESID 12 (Y): N 122.200 122.200 114.410 7.790
RESID 12 (Y): HA 4.598 4.598 4.771 -0.173
RESID 12 (Y): CA 57.101 57.101 56.099 1.002
RESID 12 (Y): CB 40.517 40.517 39.713 0.804
RESID 12 (Y): H 8.053 8.053 7.293 0.760
RESID 13 (S): N 119.084 119.084 117.152 1.932
RESID 13 (S): HA 4.340 4.340 4.761 -0.421
RESID 13 (S): CA 56.906 56.906 55.708 1.198
RESID 13 (S): CB 65.860 65.860 65.415 0.446
RESID 13 (S): H 8.976 8.976 8.022 0.954
RESID 14 (R): N 121.463 121.463 121.442 0.021
RESID 14 (R): HA 3.750 3.750 4.283 -0.533
RESID 14 (R): CA 59.978 59.978 58.226 1.752
RESID 14 (R): CB 29.445 29.445 30.154 -0.709
RESID 14 (R): H 8.824 8.824 8.829 -0.005
RESID 15 (Q): N 117.760 117.760 119.244 -1.484
RESID 15 (Q): HA 3.817 3.817 3.836 -0.019
RESID 15 (Q): CA 59.606 59.606 59.436 0.170
RESID 15 (Q): CB 28.230 28.230 28.058 0.172
RESID 15 (Q): H 8.341 8.341 7.588 0.753
RESID 16 (Q): N 117.933 117.933 117.515 0.418
RESID 16 (Q): HA 3.502 3.502 4.004 -0.502
RESID 16 (Q): CA 59.533 59.533 58.265 1.268
RESID 16 (Q): CB 28.430 28.430 27.889 0.541
RESID 16 (Q): H 7.487 7.487 8.515 -1.028
RESID 17 (L): N 117.025 117.025 115.249 1.776
RESID 17 (L): HA 3.372 3.372 4.360 -0.988
RESID 17 (L): CA 57.761 57.761 55.962 1.799
RESID 17 (L): CB 41.492 41.492 41.791 -0.299
RESID 17 (L): H 8.070 8.070 7.353 0.717
RESID 18 (E): N 118.469 118.469 121.314 -2.845
RESID 18 (E): HA 3.730 3.730 4.146 -0.416
RESID 18 (E): CA 59.767 59.767 59.530 0.237
RESID 18 (E): CB 29.551 29.551 29.601 -0.050
RESID 18 (E): H 7.857 7.857 7.929 -0.072
RESID 19 (I): N 121.154 121.154 118.818 2.336
RESID 19 (I): HA 3.420 3.420 3.748 -0.328
RESID 19 (I): CA 64.537 64.537 65.825 -1.288
RESID 19 (I): CB 37.691 37.691 37.578 0.113
RESID 19 (I): H 7.076 7.076 7.696 -0.620
RESID 20 (L): N 122.911 122.911 117.633 5.278
RESID 20 (L): HA 3.324 3.324 4.559 -1.235
RESID 20 (L): CA 58.717 58.717 56.654 2.063
RESID 20 (L): CB 38.562 38.562 40.313 -1.751
RESID 20 (L): H 7.600 7.600 7.368 0.232
RESID 21 (E): N 118.448 118.448 119.878 -1.430
RESID 21 (E): HA 4.012 4.012 4.079 -0.067
RESID 21 (E): CA 58.928 58.928 59.453 -0.525
RESID 21 (E): CB 29.141 29.141 29.883 -0.742
RESID 21 (E): H 8.354 8.354 8.085 0.269
RESID 22 (T): N 116.336 116.336 113.548 2.788
RESID 22 (T): HA 3.745 3.745 4.292 -0.547
RESID 22 (T): CA 67.433 67.433 65.806 1.627
RESID 22 (T): CB 68.490 68.490 69.594 -1.104
RESID 22 (T): H 7.703 7.703 8.483 -0.780
RESID 23 (L): N 123.532 123.532 123.091 0.441
RESID 23 (L): HA 4.199 4.199 4.168 0.031
RESID 23 (L): CA 58.295 58.295 58.164 0.131
RESID 23 (L): CB 40.837 40.837 42.044 -1.207
RESID 23 (L): H 7.501 7.501 7.670 -0.169
RESID 24 (F): N 120.756 120.756 119.107 1.649
RESID 24 (F): HA 4.435 4.435 4.231 0.204
RESID 24 (F): CA 61.332 61.332 60.522 0.810
RESID 24 (F): CB 38.978 38.978 38.672 0.306
RESID 24 (F): H 8.708 8.708 8.303 0.405
RESID 25 (N): N 113.604 113.604 116.199 -2.595
RESID 25 (N): HA 4.074 4.074 4.159 -0.085
RESID 25 (N): CA 55.349 55.349 54.952 0.397
RESID 25 (N): CB 38.800 38.800 38.904 -0.104
RESID 25 (N): H 7.827 7.827 7.744 0.083
RESID 26 (E): N 120.985 120.985 119.970 1.015
RESID 26 (E): HA 3.971 3.971 4.126 -0.155
RESID 26 (E): CA 58.501 58.501 58.376 0.125
RESID 26 (E): CB 30.088 30.088 30.432 -0.344
RESID 26 (E): H 7.532 7.532 7.911 -0.379
RESID 27 (T): N 115.986 115.986 107.101 8.885
RESID 27 (T): HA 4.085 4.085 4.303 -0.218
RESID 27 (T): CA 59.365 59.365 61.475 -2.110
RESID 27 (T): CB 69.151 69.151 69.742 -0.591
RESID 27 (T): H 8.719 8.719 7.909 0.810
RESID 28 (Q): N 122.144 122.144 120.024 2.120
RESID 28 (Q): HA 3.654 3.654 4.520 -0.866
RESID 28 (Q): CA 57.220 57.220 55.823 1.397
RESID 28 (Q): CB 27.060 27.060 28.386 -1.326
RESID 28 (Q): H 7.963 7.963 8.047 -0.084
RESID 29 (Y): N 114.355 114.355 119.673 -5.318
RESID 29 (Y): HA 4.429 4.429 4.952 -0.523
RESID 29 (Y): CA 55.457 55.457 53.480 1.977
RESID 29 (Y): CB 38.997 38.997 37.897 1.100
RESID 29 (Y): H 7.680 7.680 7.747 -0.067
RESID 30 (P): HA 4.074 4.074 4.286 -0.212
RESID 30 (P): CA 62.403 62.403 62.979 -0.576
RESID 30 (P): CB 31.686 31.686 30.792 0.894
RESID 31 (D): N 123.957 123.957 121.948 2.009
RESID 31 (D): HA 4.191 4.191 4.905 -0.714
RESID 31 (D): CA 52.813 52.813 52.546 0.267
RESID 31 (D): CB 41.087 41.087 44.261 -3.174
RESID 31 (D): H 8.496 8.496 7.979 0.517
RESID 32 (V): N 117.950 117.950 119.986 -2.036
RESID 32 (V): HA 3.198 3.198 3.710 -0.512
RESID 32 (V): CA 66.250 66.250 66.349 -0.099
RESID 32 (V): CB 31.493 31.493 31.609 -0.116
RESID 32 (V): H 8.162 8.162 8.427 -0.265
RESID 33 (F): N 120.199 120.199 119.233 0.966
RESID 33 (F): HA 4.036 4.036 4.157 -0.121
RESID 33 (F): CA 60.514 60.514 61.590 -1.076
RESID 33 (F): CB 37.933 37.933 38.254 -0.321
RESID 33 (F): H 6.841 6.841 8.513 -1.672
RESID 34 (A): N 123.742 123.742 121.735 2.007
RESID 34 (A): HA 3.882 3.882 4.056 -0.174
RESID 34 (A): CA 55.142 55.142 54.452 0.690
RESID 34 (A): CB 18.559 18.559 18.995 -0.437
RESID 34 (A): H 8.139 8.139 8.038 0.101
RESID 35 (R): N 116.197 116.197 118.331 -2.134
RESID 35 (R): HA 3.554 3.554 3.828 -0.274
RESID 35 (R): CA 60.747 60.747 59.188 1.559
RESID 35 (R): CB 31.170 31.170 29.630 1.540
RESID 35 (R): H 8.281 8.281 7.936 0.345
RESID 36 (E): N 119.133 119.133 118.141 0.992
RESID 36 (E): HA 3.697 3.697 4.002 -0.305
RESID 36 (E): CA 59.710 59.710 58.697 1.013
RESID 36 (E): CB 29.450 29.450 29.493 -0.043
RESID 36 (E): H 8.382 8.382 8.455 -0.073
RESID 37 (R): N 119.597 119.597 119.033 0.564
RESID 37 (R): HA 3.912 3.912 4.187 -0.275
RESID 37 (R): CA 59.693 59.693 58.894 0.799
RESID 37 (R): CB 30.003 30.003 30.713 -0.710
RESID 37 (R): H 7.707 7.707 7.579 0.128
RESID 38 (V): N 119.099 119.099 118.077 1.022
RESID 38 (V): HA 3.775 3.775 3.731 0.044
RESID 38 (V): CA 65.819 65.819 65.478 0.341
RESID 38 (V): CB 31.643 31.643 30.432 1.211
RESID 38 (V): H 7.630 7.630 8.091 -0.461
RESID 39 (A): N 124.624 124.624 122.916 1.708
RESID 39 (A): HA 3.691 3.691 3.957 -0.266
RESID 39 (A): CA 56.414 56.414 55.100 1.314
RESID 39 (A): CB 18.250 18.250 18.306 -0.056
RESID 39 (A): H 8.196 8.196 7.903 0.293
RESID 40 (D): N 115.786 115.786 115.968 -0.182
RESID 40 (D): HA 4.197 4.197 4.656 -0.459
RESID 40 (D): CA 56.815 56.815 55.770 1.045
RESID 40 (D): CB 41.307 41.307 41.140 0.167
RESID 40 (D): H 7.510 7.510 8.130 -0.620
RESID 41 (Q): N 118.952 118.952 118.562 0.390
RESID 41 (Q): HA 3.835 3.835 4.271 -0.436
RESID 41 (Q): CA 59.319 59.319 57.931 1.388
RESID 41 (Q): CB 29.565 29.565 29.768 -0.203
RESID 41 (Q): H 7.643 7.643 7.888 -0.245
RESID 42 (I): N 108.381 108.381 110.887 -2.506
RESID 42 (I): HA 4.392 4.392 4.390 0.002
RESID 42 (I): CA 60.792 60.792 60.893 -0.101
RESID 42 (I): CB 38.442 38.442 38.548 -0.106
RESID 42 (I): H 8.076 8.076 7.633 0.443
RESID 43 (R): N 119.055 119.055 118.674 0.381
RESID 43 (R): HA 3.738 3.738 4.049 -0.311
RESID 43 (R): CA 56.823 56.823 56.499 0.324
RESID 43 (R): CB 26.066 26.066 27.691 -1.625
RESID 43 (R): H 7.588 7.588 7.514 0.074
RESID 44 (L): N 119.135 119.135 118.509 0.626
RESID 44 (L): HA 4.568 4.568 4.653 -0.085
RESID 44 (L): CA 52.996 52.996 53.120 -0.124
RESID 44 (L): CB 47.600 47.600 45.682 1.918
RESID 44 (L): H 7.648 7.648 8.393 -0.745
RESID 45 (Q): N 118.784 118.784 120.412 -1.628
RESID 45 (Q): HA 4.065 4.065 4.270 -0.205
RESID 45 (Q): CA 56.327 56.327 56.487 -0.160
RESID 45 (Q): CB 29.802 29.802 29.529 0.273
RESID 45 (Q): H 8.107 8.107 8.444 -0.337
RESID 46 (E): N 125.074 125.074 122.962 2.112
RESID 46 (E): HA 3.543 3.543 4.065 -0.522
RESID 46 (E): CA 61.163 61.163 59.258 1.905
RESID 46 (E): CB 28.636 28.636 29.384 -0.747
RESID 46 (E): H 9.097 9.097 8.820 0.277
RESID 47 (S): N 113.706 113.706 113.694 0.012
RESID 47 (S): HA 3.828 3.828 4.345 -0.517
RESID 47 (S): CA 61.464 61.464 59.656 1.808
RESID 47 (S): CB 61.867 61.867 62.817 -0.950
RESID 47 (S): H 8.533 8.533 8.361 0.172
RESID 48 (R): N 121.795 121.795 121.068 0.727
RESID 48 (R): HA 4.048 4.048 4.311 -0.263
RESID 48 (R): CA 58.156 58.156 57.846 0.310
RESID 48 (R): CB 29.475 29.475 29.844 -0.369
RESID 48 (R): H 7.153 7.153 7.874 -0.721
RESID 49 (I): N 121.647 121.647 121.552 0.095
RESID 49 (I): HA 3.635 3.635 3.947 -0.312
RESID 49 (I): CA 64.513 64.513 64.560 -0.047
RESID 49 (I): CB 36.823 36.823 37.788 -0.965
RESID 49 (I): H 7.613 7.613 8.429 -0.816
RESID 50 (Q): N 118.579 118.579 118.523 0.056
RESID 50 (Q): HA 4.133 4.133 4.115 0.018
RESID 50 (Q): CA 60.473 60.473 59.107 1.366
RESID 50 (Q): CB 29.032 29.032 28.542 0.490
RESID 50 (Q): H 8.051 8.051 8.303 -0.252
RESID 51 (V): N 120.580 120.580 115.455 5.125
RESID 51 (V): HA 3.443 3.443 3.869 -0.426
RESID 51 (V): CA 67.087 67.087 65.164 1.923
RESID 51 (V): CB 32.278 32.278 30.959 1.319
RESID 51 (V): H 7.372 7.372 7.927 -0.555
RESID 52 (W): N 121.485 121.485 120.735 0.750
RESID 52 (W): HA 3.774 3.774 4.587 -0.813
RESID 52 (W): CA 63.502 63.502 59.414 4.088
RESID 52 (W): CB 28.388 28.388 29.548 -1.160
RESID 52 (W): H 8.135 8.135 7.242 0.893
RESID 53 (F): N 118.122 118.122 121.099 -2.977
RESID 53 (F): HA 3.421 3.421 4.198 -0.777
RESID 53 (F): CA 63.987 63.987 59.936 4.051
RESID 53 (F): CB 39.352 39.352 39.016 0.337
RESID 53 (F): H 8.764 8.764 8.506 0.258
RESID 54 (K): N 120.838 120.838 118.431 2.407
RESID 54 (K): HA 3.715 3.715 3.812 -0.097
RESID 54 (K): CA 60.677 60.677 57.222 3.454
RESID 54 (K): CB 32.191 32.191 32.402 -0.211
RESID 54 (K): H 7.947 7.947 7.557 0.390
RESID 55 (N): N 118.986 118.986 120.019 -1.033
RESID 55 (N): HA 4.121 4.121 4.389 -0.268
RESID 55 (N): CA 55.695 55.695 56.774 -1.079
RESID 55 (N): CB 37.740 37.740 38.391 -0.651
RESID 55 (N): H 7.953 7.953 8.417 -0.464
RESID 56 (R): N 124.991 124.991 119.302 5.689
RESID 56 (R): HA 3.282 3.282 4.161 -0.879
RESID 56 (R): CA 56.848 56.848 58.043 -1.195
RESID 56 (R): CB 27.672 27.672 30.283 -2.611
RESID 56 (R): H 8.263 8.263 8.263 -0.000
RESID 57 (R): N 120.173 120.173 119.338 0.835
RESID 57 (R): HA 3.789 3.789 3.481 0.308
RESID 57 (R): CA 61.179 61.179 58.032 3.147
RESID 57 (R): CB 31.525 31.525 28.902 2.623
RESID 57 (R): H 8.343 8.343 7.678 0.665
RESID 58 (A): N 121.602 121.602 119.724 1.878
RESID 58 (A): HA 3.911 3.911 4.538 -0.627
RESID 58 (A): CA 55.341 55.341 53.911 1.429
RESID 58 (A): CB 17.776 17.776 18.935 -1.159
RESID 58 (A): H 7.179 7.179 8.014 -0.835
RESID 59 (K): N 119.515 119.515 120.671 -1.156
RESID 59 (K): HA 3.730 3.730 4.017 -0.287
RESID 59 (K): CA 59.325 59.325 58.218 1.107
RESID 59 (K): CB 32.573 32.573 31.813 0.760
RESID 59 (K): H 7.463 7.463 7.677 -0.214
RESID 60 (Y): N 120.152 120.152 118.551 1.601
RESID 60 (Y): HA 4.160 4.160 4.507 -0.347
RESID 60 (Y): CA 61.014 61.014 59.266 1.748
RESID 60 (Y): CB 38.810 38.810 37.446 1.364
RESID 60 (Y): H 7.874 7.874 7.830 0.044
RESID 61 (R): N 118.122 118.122 117.751 0.371
RESID 61 (R): HA 3.831 3.831 3.508 0.323
RESID 61 (R): CA 59.199 59.199 57.846 1.353
RESID 61 (R): CB 30.310 30.310 29.603 0.707
RESID 61 (R): H 7.943 7.943 7.680 0.263
RESID 62 (L): N 119.191 119.191 121.313 -2.122
RESID 62 (L): HA 3.930 3.930 3.987 -0.057
RESID 62 (L): CA 57.121 57.121 57.467 -0.346
RESID 62 (L): CB 42.109 42.109 42.064 0.045
RESID 62 (L): H 7.407 7.407 7.852 -0.445
RESID 63 (Q): N 118.201 118.201 116.671 1.530
RESID 63 (Q): HA 3.873 3.873 4.005 -0.132
RESID 63 (Q): CA 57.338 57.338 58.207 -0.869
RESID 63 (Q): CB 28.871 28.871 28.217 0.654
RESID 63 (Q): H 7.676 7.676 7.828 -0.152
RESID 64 (E): N 120.152 120.152 122.756 -2.604
RESID 64 (E): HA 3.800 3.800 3.990 -0.190
RESID 64 (E): CA 57.503 57.503 59.219 -1.716
RESID 64 (E): CB 30.187 30.187 29.474 0.713
RESID 64 (E): H 7.808 7.808 7.631 0.177
RESID 65 (K): N 120.364 120.364 115.934 4.430
RESID 65 (K): HA 3.986 3.986 4.070 -0.084
RESID 65 (K): CA 56.871 56.871 58.187 -1.316
RESID 65 (K): CB 32.473 32.473 31.829 0.643
RESID 65 (K): H 7.695 7.695 7.575 0.120
RESID 66 (Q): N 120.265 120.265 118.975 1.290
RESID 66 (Q): HA 4.028 4.028 4.169 -0.141
RESID 66 (Q): CA 55.796 55.796 57.389 -1.593
RESID 66 (Q): CB 29.299 29.299 29.220 0.079
RESID 66 (Q): H 7.906 7.906 7.592 0.314
RESID 67 (K): N 124.357 124.357 119.575 4.782
RESID 67 (K): HA 4.316 4.316 4.225 0.091
RESID 67 (K): CA 54.596 54.596 55.762 -1.166
RESID 67 (K): CB 32.457 32.457 31.777 0.680
RESID 67 (K): H 7.963 7.963 8.152 -0.189
N HA C CA CB H
RESID 3 (R): 0.507 -0.668 ----- 0.055 -1.926 0.038
RESID 4 (K): -1.394 -0.309 ----- -1.179 0.345 -0.712
RESID 5 (N): 2.873 -0.278 ----- -0.924 -0.070 -0.249
RESID 6 (R): 2.244 -0.603 ----- 0.101 -1.204 -0.374
RESID 7 (R): 2.939 -0.512 ----- 0.693 -0.894 0.198
RESID 8 (E): -0.913 -0.226 ----- -0.314 0.570 -0.441
RESID 9 (R): 3.631 -0.039 ----- -0.972 0.083 0.288
RESID 10 (T): 10.299 -0.319 ----- 0.955 -0.116 0.760
RESID 11 (T): 1.961 -0.026 ----- -4.041 1.053 -0.566
RESID 12 (Y): 7.790 -0.173 ----- 1.002 0.804 0.760
RESID 13 (S): 1.932 -0.421 ----- 1.198 0.446 0.954
RESID 14 (R): 0.021 -0.533 ----- 1.752 -0.709 -0.005
RESID 15 (Q): -1.484 -0.019 ----- 0.170 0.172 0.753
RESID 16 (Q): 0.418 -0.502 ----- 1.268 0.541 -1.028
RESID 17 (L): 1.776 -0.988 ----- 1.799 -0.299 0.717
RESID 18 (E): -2.845 -0.416 ----- 0.237 -0.050 -0.072
RESID 19 (I): 2.336 -0.328 ----- -1.288 0.113 -0.620
RESID 20 (L): 5.278 -1.235 ----- 2.063 -1.751 0.232
RESID 21 (E): -1.430 -0.067 ----- -0.525 -0.742 0.269
RESID 22 (T): 2.788 -0.547 ----- 1.627 -1.104 -0.780
RESID 23 (L): 0.441 0.031 ----- 0.131 -1.207 -0.169
RESID 24 (F): 1.649 0.204 ----- 0.810 0.306 0.405
RESID 25 (N): -2.595 -0.085 ----- 0.397 -0.104 0.083
RESID 26 (E): 1.015 -0.155 ----- 0.125 -0.344 -0.379
RESID 27 (T): 8.885 -0.218 ----- -2.110 -0.591 0.810
RESID 28 (Q): 2.120 -0.866 ----- 1.397 -1.326 -0.084
RESID 29 (Y): -5.318 -0.523 ----- 1.977 1.100 -0.067
RESID 30 (P): ----- -0.212 ----- -0.576 0.894 -----
RESID 31 (D): 2.009 -0.714 ----- 0.267 -3.174 0.517
RESID 32 (V): -2.036 -0.512 ----- -0.099 -0.116 -0.265
RESID 33 (F): 0.966 -0.121 ----- -1.076 -0.321 -1.672
RESID 34 (A): 2.007 -0.174 ----- 0.690 -0.437 0.101
RESID 35 (R): -2.134 -0.274 ----- 1.559 1.540 0.345
RESID 36 (E): 0.992 -0.305 ----- 1.013 -0.043 -0.073
RESID 37 (R): 0.564 -0.275 ----- 0.799 -0.710 0.128
RESID 38 (V): 1.022 0.044 ----- 0.341 1.211 -0.461
RESID 39 (A): 1.708 -0.266 ----- 1.314 -0.056 0.293
RESID 40 (D): -0.182 -0.459 ----- 1.045 0.167 -0.620
RESID 41 (Q): 0.390 -0.436 ----- 1.388 -0.203 -0.245
RESID 42 (I): -2.506 0.002 ----- -0.101 -0.106 0.443
RESID 43 (R): 0.381 -0.311 ----- 0.324 -1.625 0.074
RESID 44 (L): 0.626 -0.085 ----- -0.124 1.918 -0.745
RESID 45 (Q): -1.628 -0.205 ----- -0.160 0.273 -0.337
RESID 46 (E): 2.112 -0.522 ----- 1.905 -0.747 0.277
RESID 47 (S): 0.012 -0.517 ----- 1.808 -0.950 0.172
RESID 48 (R): 0.727 -0.263 ----- 0.310 -0.369 -0.721
RESID 49 (I): 0.095 -0.312 ----- -0.047 -0.965 -0.816
RESID 50 (Q): 0.056 0.018 ----- 1.366 0.490 -0.252
RESID 51 (V): 5.125 -0.426 ----- 1.923 1.319 -0.555
RESID 52 (W): 0.750 -0.813 ----- 4.088 -1.160 0.893
RESID 53 (F): -2.977 -0.777 ----- 4.051 0.337 0.258
RESID 54 (K): 2.407 -0.097 ----- 3.454 -0.211 0.390
RESID 55 (N): -1.033 -0.268 ----- -1.079 -0.651 -0.464
RESID 56 (R): 5.689 -0.879 ----- -1.195 -2.611 -0.000
RESID 57 (R): 0.835 0.308 ----- 3.147 2.623 0.665
RESID 58 (A): 1.878 -0.627 ----- 1.429 -1.159 -0.835
RESID 59 (K): -1.156 -0.287 ----- 1.107 0.760 -0.214
RESID 60 (Y): 1.601 -0.347 ----- 1.748 1.364 0.044
RESID 61 (R): 0.371 0.323 ----- 1.353 0.707 0.263
RESID 62 (L): -2.122 -0.057 ----- -0.346 0.045 -0.445
RESID 63 (Q): 1.530 -0.132 ----- -0.869 0.654 -0.152
RESID 64 (E): -2.604 -0.190 ----- -1.716 0.713 0.177
RESID 65 (K): 4.430 -0.084 ----- -1.316 0.643 0.120
RESID 66 (Q): 1.290 -0.141 ----- -1.593 0.079 0.314
RESID 67 (K): 4.782 0.091 ----- -1.166 0.680 -0.189
DATA CS_STAT_INFO N RMS: 2.985 ppm Count: 64 Average Difference: -1.108 +/- 2.794 ppm
DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 66 Average Difference: 0.309 +/- 0.298 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.509 ppm Count: 66 Average Difference: -0.476 +/- 1.443 ppm
DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 66 Average Difference: 0.063 +/- 1.044 ppm
DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 64 Average Difference: 0.045 +/- 0.520 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.377 -0.143
RESID 2 (P): CA 63.216 63.216 62.876 0.340
RESID 2 (P): CB 32.566 32.566 30.518 2.048
RESID 3 (R): N 122.101 122.101 121.441 0.660
RESID 3 (R): HA 4.051 4.051 4.194 -0.143
RESID 3 (R): CA 56.508 56.508 56.078 0.430
RESID 3 (R): CB 30.742 30.742 32.184 -1.442
RESID 3 (R): H 8.377 8.377 8.193 0.184
RESID 4 (K): N 123.421 123.421 125.273 -1.852
RESID 4 (K): HA 4.020 4.020 4.081 -0.061
RESID 4 (K): CA 56.582 56.582 57.614 -1.032
RESID 4 (K): CB 33.202 33.202 32.275 0.927
RESID 4 (K): H 8.278 8.278 8.126 0.152
RESID 5 (N): N 120.133 120.133 115.638 4.495
RESID 5 (N): HA 4.420 4.420 4.856 -0.436
RESID 5 (N): CA 53.372 53.372 53.836 -0.464
RESID 5 (N): CB 38.896 38.896 40.221 -1.325
RESID 5 (N): H 8.318 8.318 8.503 -0.185
RESID 6 (R): N 121.990 121.990 117.441 4.549
RESID 6 (R): HA 4.039 4.039 4.362 -0.323
RESID 6 (R): CA 56.539 56.539 56.480 0.059
RESID 6 (R): CB 30.729 30.729 30.619 0.110
RESID 6 (R): H 8.185 8.185 8.278 -0.093
RESID 7 (R): N 122.520 122.520 121.267 1.253
RESID 7 (R): HA 4.010 4.010 4.389 -0.379
RESID 7 (R): CA 56.473 56.473 56.627 -0.154
RESID 7 (R): CB 30.901 30.901 30.703 0.197
RESID 7 (R): H 8.237 8.237 8.291 -0.054
RESID 8 (E): N 121.543 121.543 115.384 6.159
RESID 8 (E): HA 4.019 4.019 4.738 -0.719
RESID 8 (E): CA 56.546 56.546 55.359 1.187
RESID 8 (E): CB 30.559 30.559 31.357 -0.798
RESID 8 (E): H 7.971 7.971 8.255 -0.284
RESID 9 (R): N 122.730 122.730 119.959 2.771
RESID 9 (R): HA 4.151 4.151 4.116 0.035
RESID 9 (R): CA 56.395 56.395 58.629 -2.234
RESID 9 (R): CB 30.953 30.953 30.298 0.655
RESID 9 (R): H 8.290 8.290 8.815 -0.525
RESID 10 (T): N 116.410 116.410 107.168 9.242
RESID 10 (T): HA 4.073 4.073 4.365 -0.292
RESID 10 (T): CA 62.073 62.073 61.069 1.004
RESID 10 (T): CB 70.102 70.102 69.552 0.550
RESID 10 (T): H 8.132 8.132 7.393 0.739
RESID 11 (T): N 117.607 117.607 115.621 1.986
RESID 11 (T): HA 4.101 4.101 3.993 0.108
RESID 11 (T): CA 61.581 61.581 65.156 -3.575
RESID 11 (T): CB 70.193 70.193 69.145 1.048
RESID 11 (T): H 7.868 7.868 8.210 -0.342
RESID 12 (Y): N 122.200 122.200 119.239 2.961
RESID 12 (Y): HA 4.598 4.598 4.618 -0.020
RESID 12 (Y): CA 57.101 57.101 57.750 -0.649
RESID 12 (Y): CB 40.517 40.517 40.346 0.171
RESID 12 (Y): H 8.053 8.053 7.873 0.180
RESID 13 (S): N 119.084 119.084 117.591 1.493
RESID 13 (S): HA 4.340 4.340 5.005 -0.665
RESID 13 (S): CA 56.906 56.906 56.261 0.645
RESID 13 (S): CB 65.860 65.860 65.046 0.814
RESID 13 (S): H 8.976 8.976 8.463 0.513
RESID 14 (R): N 121.463 121.463 122.505 -1.042
RESID 14 (R): HA 3.750 3.750 4.384 -0.634
RESID 14 (R): CA 59.978 59.978 58.501 1.477
RESID 14 (R): CB 29.445 29.445 30.325 -0.880
RESID 14 (R): H 8.824 8.824 8.838 -0.014
RESID 15 (Q): N 117.760 117.760 119.291 -1.531
RESID 15 (Q): HA 3.817 3.817 4.233 -0.416
RESID 15 (Q): CA 59.606 59.606 60.419 -0.813
RESID 15 (Q): CB 28.230 28.230 27.689 0.541
RESID 15 (Q): H 8.341 8.341 8.630 -0.289
RESID 16 (Q): N 117.933 117.933 116.897 1.036
RESID 16 (Q): HA 3.502 3.502 4.222 -0.720
RESID 16 (Q): CA 59.533 59.533 58.817 0.716
RESID 16 (Q): CB 28.430 28.430 28.373 0.057
RESID 16 (Q): H 7.487 7.487 8.436 -0.949
RESID 17 (L): N 117.025 117.025 116.439 0.586
RESID 17 (L): HA 3.372 3.372 4.258 -0.886
RESID 17 (L): CA 57.761 57.761 55.927 1.834
RESID 17 (L): CB 41.492 41.492 42.000 -0.508
RESID 17 (L): H 8.070 8.070 7.817 0.253
RESID 18 (E): N 118.469 118.469 121.459 -2.990
RESID 18 (E): HA 3.730 3.730 4.134 -0.404
RESID 18 (E): CA 59.767 59.767 59.592 0.175
RESID 18 (E): CB 29.551 29.551 29.753 -0.202
RESID 18 (E): H 7.857 7.857 7.970 -0.113
RESID 19 (I): N 121.154 121.154 118.871 2.283
RESID 19 (I): HA 3.420 3.420 3.767 -0.347
RESID 19 (I): CA 64.537 64.537 65.876 -1.339
RESID 19 (I): CB 37.691 37.691 37.608 0.083
RESID 19 (I): H 7.076 7.076 7.747 -0.671
RESID 20 (L): N 122.911 122.911 117.246 5.665
RESID 20 (L): HA 3.324 3.324 4.567 -1.243
RESID 20 (L): CA 58.717 58.717 56.781 1.937
RESID 20 (L): CB 38.562 38.562 40.133 -1.571
RESID 20 (L): H 7.600 7.600 7.292 0.308
RESID 21 (E): N 118.448 118.448 120.317 -1.869
RESID 21 (E): HA 4.012 4.012 4.141 -0.129
RESID 21 (E): CA 58.928 58.928 59.475 -0.547
RESID 21 (E): CB 29.141 29.141 29.635 -0.494
RESID 21 (E): H 8.354 8.354 8.057 0.297
RESID 22 (T): N 116.336 116.336 113.343 2.993
RESID 22 (T): HA 3.745 3.745 4.325 -0.580
RESID 22 (T): CA 67.433 67.433 65.869 1.564
RESID 22 (T): CB 68.490 68.490 69.215 -0.725
RESID 22 (T): H 7.703 7.703 8.474 -0.771
RESID 23 (L): N 123.532 123.532 122.942 0.590
RESID 23 (L): HA 4.199 4.199 4.169 0.030
RESID 23 (L): CA 58.295 58.295 58.174 0.121
RESID 23 (L): CB 40.837 40.837 42.022 -1.185
RESID 23 (L): H 7.501 7.501 7.657 -0.156
RESID 24 (F): N 120.756 120.756 118.936 1.820
RESID 24 (F): HA 4.435 4.435 4.259 0.176
RESID 24 (F): CA 61.332 61.332 60.759 0.573
RESID 24 (F): CB 38.978 38.978 38.822 0.156
RESID 24 (F): H 8.708 8.708 8.131 0.577
RESID 25 (N): N 113.604 113.604 116.078 -2.474
RESID 25 (N): HA 4.074 4.074 4.198 -0.124
RESID 25 (N): CA 55.349 55.349 54.959 0.390
RESID 25 (N): CB 38.800 38.800 39.266 -0.466
RESID 25 (N): H 7.827 7.827 7.815 0.012
RESID 26 (E): N 120.985 120.985 119.962 1.023
RESID 26 (E): HA 3.971 3.971 4.132 -0.161
RESID 26 (E): CA 58.501 58.501 58.280 0.221
RESID 26 (E): CB 30.088 30.088 30.356 -0.268
RESID 26 (E): H 7.532 7.532 7.926 -0.394
RESID 27 (T): N 115.986 115.986 108.237 7.749
RESID 27 (T): HA 4.085 4.085 4.277 -0.192
RESID 27 (T): CA 59.365 59.365 61.278 -1.913
RESID 27 (T): CB 69.151 69.151 69.779 -0.628
RESID 27 (T): H 8.719 8.719 7.969 0.750
RESID 28 (Q): N 122.144 122.144 119.438 2.706
RESID 28 (Q): HA 3.654 3.654 4.569 -0.915
RESID 28 (Q): CA 57.220 57.220 55.864 1.356
RESID 28 (Q): CB 27.060 27.060 28.068 -1.008
RESID 28 (Q): H 7.963 7.963 8.024 -0.061
RESID 29 (Y): N 114.355 114.355 120.299 -5.944
RESID 29 (Y): HA 4.429 4.429 4.863 -0.434
RESID 29 (Y): CA 55.457 55.457 53.008 2.449
RESID 29 (Y): CB 38.997 38.997 37.780 1.217
RESID 29 (Y): H 7.680 7.680 7.646 0.034
RESID 30 (P): HA 4.074 4.074 4.283 -0.209
RESID 30 (P): CA 62.403 62.403 62.880 -0.477
RESID 30 (P): CB 31.686 31.686 30.471 1.216
RESID 31 (D): N 123.957 123.957 123.360 0.597
RESID 31 (D): HA 4.191 4.191 4.765 -0.574
RESID 31 (D): CA 52.813 52.813 52.716 0.097
RESID 31 (D): CB 41.087 41.087 42.082 -0.995
RESID 31 (D): H 8.496 8.496 8.013 0.483
RESID 32 (V): N 117.950 117.950 117.866 0.084
RESID 32 (V): HA 3.198 3.198 3.760 -0.562
RESID 32 (V): CA 66.250 66.250 65.029 1.220
RESID 32 (V): CB 31.493 31.493 31.693 -0.200
RESID 32 (V): H 8.162 8.162 8.290 -0.128
RESID 33 (F): N 120.199 120.199 118.312 1.887
RESID 33 (F): HA 4.036 4.036 4.175 -0.139
RESID 33 (F): CA 60.514 60.514 61.353 -0.839
RESID 33 (F): CB 37.933 37.933 38.781 -0.848
RESID 33 (F): H 6.841 6.841 8.291 -1.450
RESID 34 (A): N 123.742 123.742 121.005 2.737
RESID 34 (A): HA 3.882 3.882 4.080 -0.198
RESID 34 (A): CA 55.142 55.142 53.990 1.152
RESID 34 (A): CB 18.559 18.559 19.377 -0.818
RESID 34 (A): H 8.139 8.139 7.995 0.144
RESID 35 (R): N 116.197 116.197 118.466 -2.269
RESID 35 (R): HA 3.554 3.554 3.839 -0.285
RESID 35 (R): CA 60.747 60.747 59.253 1.494
RESID 35 (R): CB 31.170 31.170 29.579 1.591
RESID 35 (R): H 8.281 8.281 8.130 0.151
RESID 36 (E): N 119.133 119.133 118.325 0.808
RESID 36 (E): HA 3.697 3.697 3.977 -0.280
RESID 36 (E): CA 59.710 59.710 58.739 0.971
RESID 36 (E): CB 29.450 29.450 29.450 0.000
RESID 36 (E): H 8.382 8.382 8.429 -0.047
RESID 37 (R): N 119.597 119.597 119.383 0.214
RESID 37 (R): HA 3.912 3.912 4.076 -0.164
RESID 37 (R): CA 59.693 59.693 58.955 0.738
RESID 37 (R): CB 30.003 30.003 30.530 -0.527
RESID 37 (R): H 7.707 7.707 7.534 0.173
RESID 38 (V): N 119.099 119.099 118.002 1.097
RESID 38 (V): HA 3.775 3.775 3.749 0.026
RESID 38 (V): CA 65.819 65.819 65.481 0.339
RESID 38 (V): CB 31.643 31.643 30.485 1.158
RESID 38 (V): H 7.630 7.630 8.118 -0.488
RESID 39 (A): N 124.624 124.624 123.032 1.592
RESID 39 (A): HA 3.691 3.691 3.953 -0.262
RESID 39 (A): CA 56.414 56.414 55.094 1.320
RESID 39 (A): CB 18.250 18.250 18.294 -0.044
RESID 39 (A): H 8.196 8.196 8.012 0.184
RESID 40 (D): N 115.786 115.786 116.273 -0.487
RESID 40 (D): HA 4.197 4.197 4.569 -0.372
RESID 40 (D): CA 56.815 56.815 56.024 0.791
RESID 40 (D): CB 41.307 41.307 41.084 0.223
RESID 40 (D): H 7.510 7.510 8.139 -0.629
RESID 41 (Q): N 118.952 118.952 118.581 0.371
RESID 41 (Q): HA 3.835 3.835 4.200 -0.365
RESID 41 (Q): CA 59.319 59.319 57.720 1.599
RESID 41 (Q): CB 29.565 29.565 29.230 0.335
RESID 41 (Q): H 7.643 7.643 7.814 -0.171
RESID 42 (I): N 108.381 108.381 111.739 -3.358
RESID 42 (I): HA 4.392 4.392 4.315 0.077
RESID 42 (I): CA 60.792 60.792 61.260 -0.468
RESID 42 (I): CB 38.442 38.442 38.957 -0.515
RESID 42 (I): H 8.076 8.076 7.619 0.457
RESID 43 (R): N 119.055 119.055 119.585 -0.530
RESID 43 (R): HA 3.738 3.738 4.093 -0.355
RESID 43 (R): CA 56.823 56.823 56.449 0.374
RESID 43 (R): CB 26.066 26.066 27.915 -1.849
RESID 43 (R): H 7.588 7.588 7.619 -0.031
RESID 44 (L): N 119.135 119.135 119.320 -0.185
RESID 44 (L): HA 4.568 4.568 4.638 -0.070
RESID 44 (L): CA 52.996 52.996 53.349 -0.353
RESID 44 (L): CB 47.600 47.600 44.804 2.796
RESID 44 (L): H 7.648 7.648 8.309 -0.661
RESID 45 (Q): N 118.784 118.784 120.313 -1.529
RESID 45 (Q): HA 4.065 4.065 4.251 -0.186
RESID 45 (Q): CA 56.327 56.327 56.054 0.273
RESID 45 (Q): CB 29.802 29.802 29.176 0.626
RESID 45 (Q): H 8.107 8.107 8.312 -0.205
RESID 46 (E): N 125.074 125.074 124.548 0.526
RESID 46 (E): HA 3.543 3.543 3.979 -0.436
RESID 46 (E): CA 61.163 61.163 59.408 1.755
RESID 46 (E): CB 28.636 28.636 29.412 -0.776
RESID 46 (E): H 9.097 9.097 8.887 0.210
RESID 47 (S): N 113.706 113.706 114.375 -0.669
RESID 47 (S): HA 3.828 3.828 4.298 -0.470
RESID 47 (S): CA 61.464 61.464 59.929 1.535
RESID 47 (S): CB 61.867 61.867 63.148 -1.282
RESID 47 (S): H 8.533 8.533 8.165 0.368
RESID 48 (R): N 121.795 121.795 120.890 0.905
RESID 48 (R): HA 4.048 4.048 4.188 -0.140
RESID 48 (R): CA 58.156 58.156 58.198 -0.042
RESID 48 (R): CB 29.475 29.475 29.939 -0.464
RESID 48 (R): H 7.153 7.153 7.809 -0.656
RESID 49 (I): N 121.647 121.647 121.090 0.557
RESID 49 (I): HA 3.635 3.635 3.695 -0.060
RESID 49 (I): CA 64.513 64.513 64.207 0.306
RESID 49 (I): CB 36.823 36.823 37.821 -0.998
RESID 49 (I): H 7.613 7.613 8.297 -0.684
RESID 50 (Q): N 118.579 118.579 118.630 -0.051
RESID 50 (Q): HA 4.133 4.133 4.111 0.022
RESID 50 (Q): CA 60.473 60.473 59.125 1.348
RESID 50 (Q): CB 29.032 29.032 28.563 0.469
RESID 50 (Q): H 8.051 8.051 8.107 -0.056
RESID 51 (V): N 120.580 120.580 113.845 6.735
RESID 51 (V): HA 3.443 3.443 4.066 -0.623
RESID 51 (V): CA 67.087 67.087 65.221 1.866
RESID 51 (V): CB 32.278 32.278 31.721 0.557
RESID 51 (V): H 7.372 7.372 7.758 -0.386
RESID 52 (W): N 121.485 121.485 120.814 0.671
RESID 52 (W): HA 3.774 3.774 4.550 -0.776
RESID 52 (W): CA 63.502 63.502 58.624 4.878
RESID 52 (W): CB 28.388 28.388 30.454 -2.066
RESID 52 (W): H 8.135 8.135 7.410 0.725
RESID 53 (F): N 118.122 118.122 120.984 -2.862
RESID 53 (F): HA 3.421 3.421 4.175 -0.754
RESID 53 (F): CA 63.987 63.987 60.266 3.721
RESID 53 (F): CB 39.352 39.352 38.786 0.566
RESID 53 (F): H 8.764 8.764 8.516 0.248
RESID 54 (K): N 120.838 120.838 118.426 2.412
RESID 54 (K): HA 3.715 3.715 3.784 -0.069
RESID 54 (K): CA 60.677 60.677 57.330 3.347
RESID 54 (K): CB 32.191 32.191 32.374 -0.183
RESID 54 (K): H 7.947 7.947 7.572 0.375
RESID 55 (N): N 118.986 118.986 119.693 -0.707
RESID 55 (N): HA 4.121 4.121 4.092 0.029
RESID 55 (N): CA 55.695 55.695 56.668 -0.973
RESID 55 (N): CB 37.740 37.740 38.102 -0.362
RESID 55 (N): H 7.953 7.953 8.239 -0.286
RESID 56 (R): N 124.991 124.991 119.034 5.957
RESID 56 (R): HA 3.282 3.282 4.037 -0.755
RESID 56 (R): CA 56.848 56.848 57.718 -0.870
RESID 56 (R): CB 27.672 27.672 30.221 -2.549
RESID 56 (R): H 8.263 8.263 8.107 0.156
RESID 57 (R): N 120.173 120.173 119.793 0.380
RESID 57 (R): HA 3.789 3.789 3.395 0.394
RESID 57 (R): CA 61.179 61.179 58.235 2.944
RESID 57 (R): CB 31.525 31.525 29.172 2.353
RESID 57 (R): H 8.343 8.343 7.485 0.858
RESID 58 (A): N 121.602 121.602 119.490 2.112
RESID 58 (A): HA 3.911 3.911 4.422 -0.511
RESID 58 (A): CA 55.341 55.341 53.656 1.685
RESID 58 (A): CB 17.776 17.776 19.087 -1.311
RESID 58 (A): H 7.179 7.179 8.014 -0.835
RESID 59 (K): N 119.515 119.515 120.753 -1.238
RESID 59 (K): HA 3.730 3.730 3.968 -0.238
RESID 59 (K): CA 59.325 59.325 58.189 1.136
RESID 59 (K): CB 32.573 32.573 31.669 0.904
RESID 59 (K): H 7.463 7.463 7.629 -0.166
RESID 60 (Y): N 120.152 120.152 118.819 1.333
RESID 60 (Y): HA 4.160 4.160 4.066 0.094
RESID 60 (Y): CA 61.014 61.014 60.109 0.905
RESID 60 (Y): CB 38.810 38.810 37.459 1.351
RESID 60 (Y): H 7.874 7.874 7.875 -0.000
RESID 61 (R): N 118.122 118.122 117.798 0.324
RESID 61 (R): HA 3.831 3.831 3.497 0.334
RESID 61 (R): CA 59.199 59.199 57.711 1.488
RESID 61 (R): CB 30.310 30.310 29.271 1.039
RESID 61 (R): H 7.943 7.943 7.541 0.402
RESID 62 (L): N 119.191 119.191 121.065 -1.874
RESID 62 (L): HA 3.930 3.930 4.038 -0.108
RESID 62 (L): CA 57.121 57.121 57.324 -0.203
RESID 62 (L): CB 42.109 42.109 42.176 -0.067
RESID 62 (L): H 7.407 7.407 7.693 -0.286
RESID 63 (Q): N 118.201 118.201 117.301 0.900
RESID 63 (Q): HA 3.873 3.873 3.975 -0.102
RESID 63 (Q): CA 57.338 57.338 58.276 -0.938
RESID 63 (Q): CB 28.871 28.871 27.999 0.872
RESID 63 (Q): H 7.676 7.676 8.277 -0.601
RESID 64 (E): N 120.152 120.152 119.125 1.027
RESID 64 (E): HA 3.800 3.800 4.016 -0.216
RESID 64 (E): CA 57.503 57.503 58.496 -0.994
RESID 64 (E): CB 30.187 30.187 29.740 0.447
RESID 64 (E): H 7.808 7.808 7.900 -0.092
RESID 65 (K): N 120.364 120.364 114.786 5.578
RESID 65 (K): HA 3.986 3.986 4.379 -0.393
RESID 65 (K): CA 56.871 56.871 56.808 0.063
RESID 65 (K): CB 32.473 32.473 33.287 -0.814
RESID 65 (K): H 7.695 7.695 7.502 0.193
RESID 66 (Q): N 120.265 120.265 120.378 -0.113
RESID 66 (Q): HA 4.028 4.028 4.208 -0.180
RESID 66 (Q): CA 55.796 55.796 57.007 -1.211
RESID 66 (Q): CB 29.299 29.299 29.233 0.066
RESID 66 (Q): H 7.906 7.906 7.746 0.160
RESID 67 (K): N 124.357 124.357 119.428 4.929
RESID 67 (K): HA 4.316 4.316 4.237 0.079
RESID 67 (K): CA 54.596 54.596 55.535 -0.939
RESID 67 (K): CB 32.457 32.457 31.940 0.517
RESID 67 (K): H 7.963 7.963 7.601 0.362
N HA C CA CB H
RESID 3 (R): 0.660 -0.143 ----- 0.430 -1.442 0.184
RESID 4 (K): -1.852 -0.061 ----- -1.032 0.927 0.152
RESID 5 (N): 4.495 -0.436 ----- -0.464 -1.325 -0.185
RESID 6 (R): 4.549 -0.323 ----- 0.059 0.110 -0.093
RESID 7 (R): 1.253 -0.379 ----- -0.154 0.197 -0.054
RESID 8 (E): 6.159 -0.719 ----- 1.187 -0.798 -0.284
RESID 9 (R): 2.771 0.035 ----- -2.234 0.655 -0.525
RESID 10 (T): 9.242 -0.292 ----- 1.004 0.550 0.739
RESID 11 (T): 1.986 0.108 ----- -3.575 1.048 -0.342
RESID 12 (Y): 2.961 -0.020 ----- -0.649 0.171 0.180
RESID 13 (S): 1.493 -0.665 ----- 0.645 0.814 0.513
RESID 14 (R): -1.042 -0.634 ----- 1.477 -0.880 -0.014
RESID 15 (Q): -1.531 -0.416 ----- -0.813 0.541 -0.289
RESID 16 (Q): 1.036 -0.720 ----- 0.716 0.057 -0.949
RESID 17 (L): 0.586 -0.886 ----- 1.834 -0.508 0.253
RESID 18 (E): -2.990 -0.404 ----- 0.175 -0.202 -0.113
RESID 19 (I): 2.283 -0.347 ----- -1.339 0.083 -0.671
RESID 20 (L): 5.665 -1.243 ----- 1.937 -1.571 0.308
RESID 21 (E): -1.869 -0.129 ----- -0.547 -0.494 0.297
RESID 22 (T): 2.993 -0.580 ----- 1.564 -0.725 -0.771
RESID 23 (L): 0.590 0.030 ----- 0.121 -1.185 -0.156
RESID 24 (F): 1.820 0.176 ----- 0.573 0.156 0.577
RESID 25 (N): -2.474 -0.124 ----- 0.390 -0.466 0.012
RESID 26 (E): 1.023 -0.161 ----- 0.221 -0.268 -0.394
RESID 27 (T): 7.749 -0.192 ----- -1.913 -0.628 0.750
RESID 28 (Q): 2.706 -0.915 ----- 1.356 -1.008 -0.061
RESID 29 (Y): -5.944 -0.434 ----- 2.449 1.217 0.034
RESID 30 (P): ----- -0.209 ----- -0.477 1.216 -----
RESID 31 (D): 0.597 -0.574 ----- 0.097 -0.995 0.483
RESID 32 (V): 0.084 -0.562 ----- 1.220 -0.200 -0.128
RESID 33 (F): 1.887 -0.139 ----- -0.839 -0.848 -1.450
RESID 34 (A): 2.737 -0.198 ----- 1.152 -0.818 0.144
RESID 35 (R): -2.269 -0.285 ----- 1.494 1.591 0.151
RESID 36 (E): 0.808 -0.280 ----- 0.971 0.000 -0.047
RESID 37 (R): 0.214 -0.164 ----- 0.738 -0.527 0.173
RESID 38 (V): 1.097 0.026 ----- 0.339 1.158 -0.488
RESID 39 (A): 1.592 -0.262 ----- 1.320 -0.044 0.184
RESID 40 (D): -0.487 -0.372 ----- 0.791 0.223 -0.629
RESID 41 (Q): 0.371 -0.365 ----- 1.599 0.335 -0.171
RESID 42 (I): -3.358 0.077 ----- -0.468 -0.515 0.457
RESID 43 (R): -0.530 -0.355 ----- 0.374 -1.849 -0.031
RESID 44 (L): -0.185 -0.070 ----- -0.353 2.796 -0.661
RESID 45 (Q): -1.529 -0.186 ----- 0.273 0.626 -0.205
RESID 46 (E): 0.526 -0.436 ----- 1.755 -0.776 0.210
RESID 47 (S): -0.669 -0.470 ----- 1.535 -1.282 0.368
RESID 48 (R): 0.905 -0.140 ----- -0.042 -0.464 -0.656
RESID 49 (I): 0.557 -0.060 ----- 0.306 -0.998 -0.684
RESID 50 (Q): -0.051 0.022 ----- 1.348 0.469 -0.056
RESID 51 (V): 6.735 -0.623 ----- 1.866 0.557 -0.386
RESID 52 (W): 0.671 -0.776 ----- 4.878 -2.066 0.725
RESID 53 (F): -2.862 -0.754 ----- 3.721 0.566 0.248
RESID 54 (K): 2.412 -0.069 ----- 3.347 -0.183 0.375
RESID 55 (N): -0.707 0.029 ----- -0.973 -0.362 -0.286
RESID 56 (R): 5.957 -0.755 ----- -0.870 -2.549 0.156
RESID 57 (R): 0.380 0.394 ----- 2.944 2.353 0.858
RESID 58 (A): 2.112 -0.511 ----- 1.685 -1.311 -0.835
RESID 59 (K): -1.238 -0.238 ----- 1.136 0.904 -0.166
RESID 60 (Y): 1.333 0.094 ----- 0.905 1.351 -0.000
RESID 61 (R): 0.324 0.334 ----- 1.488 1.039 0.402
RESID 62 (L): -1.874 -0.108 ----- -0.203 -0.067 -0.286
RESID 63 (Q): 0.900 -0.102 ----- -0.938 0.872 -0.601
RESID 64 (E): 1.027 -0.216 ----- -0.994 0.447 -0.092
RESID 65 (K): 5.578 -0.393 ----- 0.063 -0.814 0.193
RESID 66 (Q): -0.113 -0.180 ----- -1.211 0.066 0.160
RESID 67 (K): 4.929 0.079 ----- -0.939 0.517 0.362
DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 64 Average Difference: -1.128 +/- 2.788 ppm
DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 66 Average Difference: 0.285 +/- 0.310 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.478 ppm Count: 66 Average Difference: -0.497 +/- 1.403 ppm
DATA CS_STAT_INFO CB RMS: 1.026 ppm Count: 66 Average Difference: 0.038 +/- 1.034 ppm
DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 64 Average Difference: 0.049 +/- 0.450 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.635 -0.401
RESID 2 (P): CA 63.216 63.216 62.760 0.457
RESID 2 (P): CB 32.566 32.566 30.368 2.198
RESID 3 (R): N 122.101 122.101 117.546 4.555
RESID 3 (R): HA 4.051 4.051 4.599 -0.548
RESID 3 (R): CA 56.508 56.508 56.107 0.401
RESID 3 (R): CB 30.742 30.742 31.395 -0.653
RESID 3 (R): H 8.377 8.377 8.140 0.237
RESID 4 (K): N 123.421 123.421 121.468 1.953
RESID 4 (K): HA 4.020 4.020 4.325 -0.305
RESID 4 (K): CA 56.582 56.582 56.535 0.047
RESID 4 (K): CB 33.202 33.202 32.681 0.521
RESID 4 (K): H 8.278 8.278 8.464 -0.186
RESID 5 (N): N 120.133 120.133 115.270 4.863
RESID 5 (N): HA 4.420 4.420 4.748 -0.328
RESID 5 (N): CA 53.372 53.372 53.218 0.154
RESID 5 (N): CB 38.896 38.896 39.704 -0.808
RESID 5 (N): H 8.318 8.318 7.537 0.781
RESID 6 (R): N 121.990 121.990 119.486 2.504
RESID 6 (R): HA 4.039 4.039 4.702 -0.663
RESID 6 (R): CA 56.539 56.539 55.060 1.479
RESID 6 (R): CB 30.729 30.729 32.050 -1.321
RESID 6 (R): H 8.185 8.185 8.008 0.177
RESID 7 (R): N 122.520 122.520 121.053 1.467
RESID 7 (R): HA 4.010 4.010 4.536 -0.526
RESID 7 (R): CA 56.473 56.473 56.293 0.180
RESID 7 (R): CB 30.901 30.901 31.115 -0.214
RESID 7 (R): H 8.237 8.237 8.615 -0.378
RESID 8 (E): N 121.543 121.543 124.224 -2.681
RESID 8 (E): HA 4.019 4.019 4.264 -0.245
RESID 8 (E): CA 56.546 56.546 56.298 0.248
RESID 8 (E): CB 30.559 30.559 29.500 1.059
RESID 8 (E): H 7.971 7.971 8.830 -0.859
RESID 9 (R): N 122.730 122.730 119.393 3.337
RESID 9 (R): HA 4.151 4.151 4.133 0.018
RESID 9 (R): CA 56.395 56.395 57.799 -1.404
RESID 9 (R): CB 30.953 30.953 30.752 0.201
RESID 9 (R): H 8.290 8.290 8.165 0.125
RESID 10 (T): N 116.410 116.410 107.266 9.144
RESID 10 (T): HA 4.073 4.073 4.311 -0.238
RESID 10 (T): CA 62.073 62.073 60.835 1.238
RESID 10 (T): CB 70.102 70.102 69.200 0.902
RESID 10 (T): H 8.132 8.132 7.583 0.549
RESID 11 (T): N 117.607 117.607 116.558 1.049
RESID 11 (T): HA 4.101 4.101 4.135 -0.034
RESID 11 (T): CA 61.581 61.581 64.289 -2.708
RESID 11 (T): CB 70.193 70.193 68.790 1.403
RESID 11 (T): H 7.868 7.868 8.393 -0.525
RESID 12 (Y): N 122.200 122.200 113.821 8.379
RESID 12 (Y): HA 4.598 4.598 4.916 -0.318
RESID 12 (Y): CA 57.101 57.101 55.942 1.159
RESID 12 (Y): CB 40.517 40.517 39.065 1.452
RESID 12 (Y): H 8.053 8.053 7.229 0.824
RESID 13 (S): N 119.084 119.084 117.412 1.672
RESID 13 (S): HA 4.340 4.340 4.963 -0.623
RESID 13 (S): CA 56.906 56.906 56.022 0.884
RESID 13 (S): CB 65.860 65.860 65.117 0.743
RESID 13 (S): H 8.976 8.976 8.356 0.620
RESID 14 (R): N 121.463 121.463 121.101 0.362
RESID 14 (R): HA 3.750 3.750 4.378 -0.628
RESID 14 (R): CA 59.978 59.978 58.634 1.344
RESID 14 (R): CB 29.445 29.445 30.309 -0.865
RESID 14 (R): H 8.824 8.824 8.802 0.022
RESID 15 (Q): N 117.760 117.760 118.759 -0.999
RESID 15 (Q): HA 3.817 3.817 3.923 -0.106
RESID 15 (Q): CA 59.606 59.606 60.340 -0.734
RESID 15 (Q): CB 28.230 28.230 27.751 0.479
RESID 15 (Q): H 8.341 8.341 8.661 -0.320
RESID 16 (Q): N 117.933 117.933 116.515 1.418
RESID 16 (Q): HA 3.502 3.502 4.056 -0.554
RESID 16 (Q): CA 59.533 59.533 58.797 0.737
RESID 16 (Q): CB 28.430 28.430 28.351 0.079
RESID 16 (Q): H 7.487 7.487 8.497 -1.010
RESID 17 (L): N 117.025 117.025 116.444 0.581
RESID 17 (L): HA 3.372 3.372 4.620 -1.248
RESID 17 (L): CA 57.761 57.761 55.584 2.177
RESID 17 (L): CB 41.492 41.492 42.124 -0.632
RESID 17 (L): H 8.070 8.070 7.641 0.429
RESID 18 (E): N 118.469 118.469 121.272 -2.803
RESID 18 (E): HA 3.730 3.730 4.166 -0.436
RESID 18 (E): CA 59.767 59.767 59.437 0.330
RESID 18 (E): CB 29.551 29.551 29.548 0.003
RESID 18 (E): H 7.857 7.857 8.028 -0.171
RESID 19 (I): N 121.154 121.154 118.446 2.708
RESID 19 (I): HA 3.420 3.420 3.733 -0.313
RESID 19 (I): CA 64.537 64.537 65.809 -1.272
RESID 19 (I): CB 37.691 37.691 37.597 0.094
RESID 19 (I): H 7.076 7.076 7.600 -0.524
RESID 20 (L): N 122.911 122.911 117.038 5.873
RESID 20 (L): HA 3.324 3.324 4.530 -1.206
RESID 20 (L): CA 58.717 58.717 56.651 2.066
RESID 20 (L): CB 38.562 38.562 40.207 -1.645
RESID 20 (L): H 7.600 7.600 7.411 0.189
RESID 21 (E): N 118.448 118.448 119.312 -0.864
RESID 21 (E): HA 4.012 4.012 4.137 -0.125
RESID 21 (E): CA 58.928 58.928 59.394 -0.466
RESID 21 (E): CB 29.141 29.141 29.585 -0.444
RESID 21 (E): H 8.354 8.354 8.240 0.114
RESID 22 (T): N 116.336 116.336 113.665 2.671
RESID 22 (T): HA 3.745 3.745 4.340 -0.595
RESID 22 (T): CA 67.433 67.433 65.078 2.355
RESID 22 (T): CB 68.490 68.490 69.585 -1.095
RESID 22 (T): H 7.703 7.703 8.343 -0.640
RESID 23 (L): N 123.532 123.532 123.061 0.471
RESID 23 (L): HA 4.199 4.199 4.169 0.030
RESID 23 (L): CA 58.295 58.295 58.184 0.111
RESID 23 (L): CB 40.837 40.837 41.995 -1.158
RESID 23 (L): H 7.501 7.501 7.693 -0.192
RESID 24 (F): N 120.756 120.756 118.796 1.960
RESID 24 (F): HA 4.435 4.435 4.241 0.194
RESID 24 (F): CA 61.332 61.332 60.853 0.478
RESID 24 (F): CB 38.978 38.978 38.960 0.018
RESID 24 (F): H 8.708 8.708 8.168 0.540
RESID 25 (N): N 113.604 113.604 116.215 -2.611
RESID 25 (N): HA 4.074 4.074 4.320 -0.246
RESID 25 (N): CA 55.349 55.349 54.956 0.393
RESID 25 (N): CB 38.800 38.800 39.333 -0.533
RESID 25 (N): H 7.827 7.827 7.872 -0.045
RESID 26 (E): N 120.985 120.985 119.824 1.161
RESID 26 (E): HA 3.971 3.971 4.145 -0.174
RESID 26 (E): CA 58.501 58.501 58.414 0.087
RESID 26 (E): CB 30.088 30.088 30.257 -0.169
RESID 26 (E): H 7.532 7.532 8.091 -0.559
RESID 27 (T): N 115.986 115.986 107.663 8.323
RESID 27 (T): HA 4.085 4.085 4.337 -0.252
RESID 27 (T): CA 59.365 59.365 61.217 -1.852
RESID 27 (T): CB 69.151 69.151 69.656 -0.505
RESID 27 (T): H 8.719 8.719 7.980 0.739
RESID 28 (Q): N 122.144 122.144 119.669 2.475
RESID 28 (Q): HA 3.654 3.654 4.443 -0.789
RESID 28 (Q): CA 57.220 57.220 55.306 1.914
RESID 28 (Q): CB 27.060 27.060 28.752 -1.692
RESID 28 (Q): H 7.963 7.963 8.091 -0.128
RESID 29 (Y): N 114.355 114.355 120.127 -5.772
RESID 29 (Y): HA 4.429 4.429 4.898 -0.469
RESID 29 (Y): CA 55.457 55.457 53.741 1.716
RESID 29 (Y): CB 38.997 38.997 38.132 0.865
RESID 29 (Y): H 7.680 7.680 7.728 -0.048
RESID 30 (P): HA 4.074 4.074 4.316 -0.242
RESID 30 (P): CA 62.403 62.403 63.033 -0.631
RESID 30 (P): CB 31.686 31.686 31.003 0.683
RESID 31 (D): N 123.957 123.957 123.041 0.916
RESID 31 (D): HA 4.191 4.191 4.846 -0.655
RESID 31 (D): CA 52.813 52.813 52.875 -0.062
RESID 31 (D): CB 41.087 41.087 44.839 -3.752
RESID 31 (D): H 8.496 8.496 7.963 0.533
RESID 32 (V): N 117.950 117.950 119.293 -1.343
RESID 32 (V): HA 3.198 3.198 3.713 -0.515
RESID 32 (V): CA 66.250 66.250 66.269 -0.020
RESID 32 (V): CB 31.493 31.493 31.365 0.128
RESID 32 (V): H 8.162 8.162 8.474 -0.312
RESID 33 (F): N 120.199 120.199 120.161 0.038
RESID 33 (F): HA 4.036 4.036 4.221 -0.185
RESID 33 (F): CA 60.514 60.514 60.670 -0.156
RESID 33 (F): CB 37.933 37.933 38.376 -0.443
RESID 33 (F): H 6.841 6.841 8.549 -1.708
RESID 34 (A): N 123.742 123.742 123.098 0.644
RESID 34 (A): HA 3.882 3.882 3.996 -0.114
RESID 34 (A): CA 55.142 55.142 54.584 0.558
RESID 34 (A): CB 18.559 18.559 19.458 -0.899
RESID 34 (A): H 8.139 8.139 8.284 -0.145
RESID 35 (R): N 116.197 116.197 118.995 -2.798
RESID 35 (R): HA 3.554 3.554 3.870 -0.316
RESID 35 (R): CA 60.747 60.747 59.308 1.439
RESID 35 (R): CB 31.170 31.170 29.615 1.555
RESID 35 (R): H 8.281 8.281 7.921 0.360
RESID 36 (E): N 119.133 119.133 118.105 1.028
RESID 36 (E): HA 3.697 3.697 4.004 -0.307
RESID 36 (E): CA 59.710 59.710 58.598 1.112
RESID 36 (E): CB 29.450 29.450 29.482 -0.032
RESID 36 (E): H 8.382 8.382 8.290 0.092
RESID 37 (R): N 119.597 119.597 118.911 0.686
RESID 37 (R): HA 3.912 3.912 4.177 -0.265
RESID 37 (R): CA 59.693 59.693 58.726 0.967
RESID 37 (R): CB 30.003 30.003 30.870 -0.867
RESID 37 (R): H 7.707 7.707 7.577 0.130
RESID 38 (V): N 119.099 119.099 117.873 1.226
RESID 38 (V): HA 3.775 3.775 3.690 0.085
RESID 38 (V): CA 65.819 65.819 65.702 0.117
RESID 38 (V): CB 31.643 31.643 31.152 0.491
RESID 38 (V): H 7.630 7.630 8.169 -0.539
RESID 39 (A): N 124.624 124.624 122.270 2.354
RESID 39 (A): HA 3.691 3.691 3.926 -0.235
RESID 39 (A): CA 56.414 56.414 54.892 1.522
RESID 39 (A): CB 18.250 18.250 18.229 0.021
RESID 39 (A): H 8.196 8.196 7.919 0.277
RESID 40 (D): N 115.786 115.786 116.177 -0.391
RESID 40 (D): HA 4.197 4.197 4.648 -0.451
RESID 40 (D): CA 56.815 56.815 55.463 1.352
RESID 40 (D): CB 41.307 41.307 41.128 0.179
RESID 40 (D): H 7.510 7.510 8.150 -0.640
RESID 41 (Q): N 118.952 118.952 117.907 1.045
RESID 41 (Q): HA 3.835 3.835 4.277 -0.442
RESID 41 (Q): CA 59.319 59.319 57.856 1.462
RESID 41 (Q): CB 29.565 29.565 29.826 -0.261
RESID 41 (Q): H 7.643 7.643 7.864 -0.221
RESID 42 (I): N 108.381 108.381 112.007 -3.626
RESID 42 (I): HA 4.392 4.392 4.262 0.130
RESID 42 (I): CA 60.792 60.792 61.062 -0.271
RESID 42 (I): CB 38.442 38.442 38.992 -0.550
RESID 42 (I): H 8.076 8.076 7.665 0.411
RESID 43 (R): N 119.055 119.055 118.615 0.440
RESID 43 (R): HA 3.738 3.738 4.024 -0.286
RESID 43 (R): CA 56.823 56.823 56.449 0.374
RESID 43 (R): CB 26.066 26.066 27.390 -1.324
RESID 43 (R): H 7.588 7.588 7.610 -0.022
RESID 44 (L): N 119.135 119.135 119.336 -0.201
RESID 44 (L): HA 4.568 4.568 4.663 -0.095
RESID 44 (L): CA 52.996 52.996 52.911 0.085
RESID 44 (L): CB 47.600 47.600 45.472 2.128
RESID 44 (L): H 7.648 7.648 8.309 -0.661
RESID 45 (Q): N 118.784 118.784 120.079 -1.295
RESID 45 (Q): HA 4.065 4.065 4.235 -0.170
RESID 45 (Q): CA 56.327 56.327 56.602 -0.275
RESID 45 (Q): CB 29.802 29.802 29.522 0.280
RESID 45 (Q): H 8.107 8.107 8.354 -0.247
RESID 46 (E): N 125.074 125.074 124.311 0.763
RESID 46 (E): HA 3.543 3.543 4.005 -0.462
RESID 46 (E): CA 61.163 61.163 59.264 1.899
RESID 46 (E): CB 28.636 28.636 29.445 -0.809
RESID 46 (E): H 9.097 9.097 8.947 0.150
RESID 47 (S): N 113.706 113.706 114.677 -0.971
RESID 47 (S): HA 3.828 3.828 4.315 -0.487
RESID 47 (S): CA 61.464 61.464 59.920 1.544
RESID 47 (S): CB 61.867 61.867 63.067 -1.200
RESID 47 (S): H 8.533 8.533 8.204 0.329
RESID 48 (R): N 121.795 121.795 121.104 0.691
RESID 48 (R): HA 4.048 4.048 4.279 -0.231
RESID 48 (R): CA 58.156 58.156 58.337 -0.181
RESID 48 (R): CB 29.475 29.475 30.120 -0.645
RESID 48 (R): H 7.153 7.153 7.838 -0.685
RESID 49 (I): N 121.647 121.647 121.162 0.485
RESID 49 (I): HA 3.635 3.635 3.748 -0.113
RESID 49 (I): CA 64.513 64.513 64.385 0.128
RESID 49 (I): CB 36.823 36.823 37.824 -1.000
RESID 49 (I): H 7.613 7.613 8.175 -0.562
RESID 50 (Q): N 118.579 118.579 118.445 0.134
RESID 50 (Q): HA 4.133 4.133 4.109 0.024
RESID 50 (Q): CA 60.473 60.473 59.066 1.407
RESID 50 (Q): CB 29.032 29.032 28.495 0.537
RESID 50 (Q): H 8.051 8.051 8.243 -0.192
RESID 51 (V): N 120.580 120.580 114.157 6.423
RESID 51 (V): HA 3.443 3.443 3.995 -0.552
RESID 51 (V): CA 67.087 67.087 65.522 1.565
RESID 51 (V): CB 32.278 32.278 31.541 0.737
RESID 51 (V): H 7.372 7.372 7.967 -0.595
RESID 52 (W): N 121.485 121.485 121.952 -0.467
RESID 52 (W): HA 3.774 3.774 4.561 -0.787
RESID 52 (W): CA 63.502 63.502 59.957 3.545
RESID 52 (W): CB 28.388 28.388 30.430 -2.042
RESID 52 (W): H 8.135 8.135 7.895 0.240
RESID 53 (F): N 118.122 118.122 121.095 -2.973
RESID 53 (F): HA 3.421 3.421 4.197 -0.776
RESID 53 (F): CA 63.987 63.987 60.304 3.683
RESID 53 (F): CB 39.352 39.352 38.759 0.593
RESID 53 (F): H 8.764 8.764 8.528 0.236
RESID 54 (K): N 120.838 120.838 118.421 2.417
RESID 54 (K): HA 3.715 3.715 3.836 -0.121
RESID 54 (K): CA 60.677 60.677 57.038 3.639
RESID 54 (K): CB 32.191 32.191 32.377 -0.186
RESID 54 (K): H 7.947 7.947 7.538 0.409
RESID 55 (N): N 118.986 118.986 119.176 -0.190
RESID 55 (N): HA 4.121 4.121 4.217 -0.096
RESID 55 (N): CA 55.695 55.695 56.854 -1.159
RESID 55 (N): CB 37.740 37.740 38.382 -0.642
RESID 55 (N): H 7.953 7.953 8.302 -0.349
RESID 56 (R): N 124.991 124.991 119.579 5.412
RESID 56 (R): HA 3.282 3.282 4.113 -0.831
RESID 56 (R): CA 56.848 56.848 57.859 -1.011
RESID 56 (R): CB 27.672 27.672 30.292 -2.620
RESID 56 (R): H 8.263 8.263 8.188 0.075
RESID 57 (R): N 120.173 120.173 119.094 1.079
RESID 57 (R): HA 3.789 3.789 3.422 0.367
RESID 57 (R): CA 61.179 61.179 58.537 2.642
RESID 57 (R): CB 31.525 31.525 29.294 2.231
RESID 57 (R): H 8.343 8.343 7.584 0.759
RESID 58 (A): N 121.602 121.602 120.054 1.548
RESID 58 (A): HA 3.911 3.911 4.463 -0.552
RESID 58 (A): CA 55.341 55.341 54.145 1.196
RESID 58 (A): CB 17.776 17.776 18.687 -0.911
RESID 58 (A): H 7.179 7.179 8.076 -0.897
RESID 59 (K): N 119.515 119.515 120.779 -1.264
RESID 59 (K): HA 3.730 3.730 3.971 -0.241
RESID 59 (K): CA 59.325 59.325 58.215 1.109
RESID 59 (K): CB 32.573 32.573 31.667 0.906
RESID 59 (K): H 7.463 7.463 7.634 -0.171
RESID 60 (Y): N 120.152 120.152 118.857 1.295
RESID 60 (Y): HA 4.160 4.160 4.037 0.123
RESID 60 (Y): CA 61.014 61.014 60.171 0.843
RESID 60 (Y): CB 38.810 38.810 37.401 1.409
RESID 60 (Y): H 7.874 7.874 7.892 -0.018
RESID 61 (R): N 118.122 118.122 117.381 0.741
RESID 61 (R): HA 3.831 3.831 3.587 0.244
RESID 61 (R): CA 59.199 59.199 58.247 0.952
RESID 61 (R): CB 30.310 30.310 29.780 0.530
RESID 61 (R): H 7.943 7.943 7.502 0.441
RESID 62 (L): N 119.191 119.191 121.802 -2.611
RESID 62 (L): HA 3.930 3.930 4.114 -0.184
RESID 62 (L): CA 57.121 57.121 57.455 -0.334
RESID 62 (L): CB 42.109 42.109 41.429 0.680
RESID 62 (L): H 7.407 7.407 7.506 -0.099
RESID 63 (Q): N 118.201 118.201 117.440 0.761
RESID 63 (Q): HA 3.873 3.873 3.989 -0.116
RESID 63 (Q): CA 57.338 57.338 58.581 -1.243
RESID 63 (Q): CB 28.871 28.871 27.998 0.873
RESID 63 (Q): H 7.676 7.676 8.663 -0.987
RESID 64 (E): N 120.152 120.152 121.268 -1.116
RESID 64 (E): HA 3.800 3.800 4.040 -0.240
RESID 64 (E): CA 57.503 57.503 58.898 -1.395
RESID 64 (E): CB 30.187 30.187 29.246 0.941
RESID 64 (E): H 7.808 7.808 7.538 0.270
RESID 65 (K): N 120.364 120.364 117.748 2.616
RESID 65 (K): HA 3.986 3.986 4.017 -0.031
RESID 65 (K): CA 56.871 56.871 58.428 -1.557
RESID 65 (K): CB 32.473 32.473 32.479 -0.006
RESID 65 (K): H 7.695 7.695 7.483 0.212
RESID 66 (Q): N 120.265 120.265 118.268 1.997
RESID 66 (Q): HA 4.028 4.028 4.165 -0.137
RESID 66 (Q): CA 55.796 55.796 57.514 -1.718
RESID 66 (Q): CB 29.299 29.299 29.159 0.140
RESID 66 (Q): H 7.906 7.906 7.575 0.331
RESID 67 (K): N 124.357 124.357 119.456 4.901
RESID 67 (K): HA 4.316 4.316 4.327 -0.011
RESID 67 (K): CA 54.596 54.596 55.369 -0.773
RESID 67 (K): CB 32.457 32.457 32.627 -0.170
RESID 67 (K): H 7.963 7.963 7.954 0.009
N HA C CA CB H
RESID 3 (R): 4.555 -0.548 ----- 0.401 -0.653 0.237
RESID 4 (K): 1.953 -0.305 ----- 0.047 0.521 -0.186
RESID 5 (N): 4.863 -0.328 ----- 0.154 -0.808 0.781
RESID 6 (R): 2.504 -0.663 ----- 1.479 -1.321 0.177
RESID 7 (R): 1.467 -0.526 ----- 0.180 -0.214 -0.378
RESID 8 (E): -2.681 -0.245 ----- 0.248 1.059 -0.859
RESID 9 (R): 3.337 0.018 ----- -1.404 0.201 0.125
RESID 10 (T): 9.144 -0.238 ----- 1.238 0.902 0.549
RESID 11 (T): 1.049 -0.034 ----- -2.708 1.403 -0.525
RESID 12 (Y): 8.379 -0.318 ----- 1.159 1.452 0.824
RESID 13 (S): 1.672 -0.623 ----- 0.884 0.743 0.620
RESID 14 (R): 0.362 -0.628 ----- 1.344 -0.865 0.022
RESID 15 (Q): -0.999 -0.106 ----- -0.734 0.479 -0.320
RESID 16 (Q): 1.418 -0.554 ----- 0.737 0.079 -1.010
RESID 17 (L): 0.581 -1.248 ----- 2.177 -0.632 0.429
RESID 18 (E): -2.803 -0.436 ----- 0.330 0.003 -0.171
RESID 19 (I): 2.708 -0.313 ----- -1.272 0.094 -0.524
RESID 20 (L): 5.873 -1.206 ----- 2.066 -1.645 0.189
RESID 21 (E): -0.864 -0.125 ----- -0.466 -0.444 0.114
RESID 22 (T): 2.671 -0.595 ----- 2.355 -1.095 -0.640
RESID 23 (L): 0.471 0.030 ----- 0.111 -1.158 -0.192
RESID 24 (F): 1.960 0.194 ----- 0.478 0.018 0.540
RESID 25 (N): -2.611 -0.246 ----- 0.393 -0.533 -0.045
RESID 26 (E): 1.161 -0.174 ----- 0.087 -0.169 -0.559
RESID 27 (T): 8.323 -0.252 ----- -1.852 -0.505 0.739
RESID 28 (Q): 2.475 -0.789 ----- 1.914 -1.692 -0.128
RESID 29 (Y): -5.772 -0.469 ----- 1.716 0.865 -0.048
RESID 30 (P): ----- -0.242 ----- -0.631 0.683 -----
RESID 31 (D): 0.916 -0.655 ----- -0.062 -3.752 0.533
RESID 32 (V): -1.343 -0.515 ----- -0.020 0.128 -0.312
RESID 33 (F): 0.038 -0.185 ----- -0.156 -0.443 -1.708
RESID 34 (A): 0.644 -0.114 ----- 0.558 -0.899 -0.145
RESID 35 (R): -2.798 -0.316 ----- 1.439 1.555 0.360
RESID 36 (E): 1.028 -0.307 ----- 1.112 -0.032 0.092
RESID 37 (R): 0.686 -0.265 ----- 0.967 -0.867 0.130
RESID 38 (V): 1.226 0.085 ----- 0.117 0.491 -0.539
RESID 39 (A): 2.354 -0.235 ----- 1.522 0.021 0.277
RESID 40 (D): -0.391 -0.451 ----- 1.352 0.179 -0.640
RESID 41 (Q): 1.045 -0.442 ----- 1.462 -0.261 -0.221
RESID 42 (I): -3.626 0.130 ----- -0.271 -0.550 0.411
RESID 43 (R): 0.440 -0.286 ----- 0.374 -1.324 -0.022
RESID 44 (L): -0.201 -0.095 ----- 0.085 2.128 -0.661
RESID 45 (Q): -1.295 -0.170 ----- -0.275 0.280 -0.247
RESID 46 (E): 0.763 -0.462 ----- 1.899 -0.809 0.150
RESID 47 (S): -0.971 -0.487 ----- 1.544 -1.200 0.329
RESID 48 (R): 0.691 -0.231 ----- -0.181 -0.645 -0.685
RESID 49 (I): 0.485 -0.113 ----- 0.128 -1.000 -0.562
RESID 50 (Q): 0.134 0.024 ----- 1.407 0.537 -0.192
RESID 51 (V): 6.423 -0.552 ----- 1.565 0.737 -0.595
RESID 52 (W): -0.467 -0.787 ----- 3.545 -2.042 0.240
RESID 53 (F): -2.973 -0.776 ----- 3.683 0.593 0.236
RESID 54 (K): 2.417 -0.121 ----- 3.639 -0.186 0.409
RESID 55 (N): -0.190 -0.096 ----- -1.159 -0.642 -0.349
RESID 56 (R): 5.412 -0.831 ----- -1.011 -2.620 0.075
RESID 57 (R): 1.079 0.367 ----- 2.642 2.231 0.759
RESID 58 (A): 1.548 -0.552 ----- 1.196 -0.911 -0.897
RESID 59 (K): -1.264 -0.241 ----- 1.109 0.906 -0.171
RESID 60 (Y): 1.295 0.123 ----- 0.843 1.409 -0.018
RESID 61 (R): 0.741 0.244 ----- 0.952 0.530 0.441
RESID 62 (L): -2.611 -0.184 ----- -0.334 0.680 -0.099
RESID 63 (Q): 0.761 -0.116 ----- -1.243 0.873 -0.987
RESID 64 (E): -1.116 -0.240 ----- -1.395 0.941 0.270
RESID 65 (K): 2.616 -0.031 ----- -1.557 -0.006 0.212
RESID 66 (Q): 1.997 -0.137 ----- -1.718 0.140 0.331
RESID 67 (K): 4.901 -0.011 ----- -0.773 -0.170 0.009
DATA CS_STAT_INFO N RMS: 3.034 ppm Count: 64 Average Difference: -1.119 +/- 2.842 ppm
DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 66 Average Difference: 0.309 +/- 0.309 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.404 ppm Count: 66 Average Difference: -0.513 +/- 1.317 ppm
DATA CS_STAT_INFO CB RMS: 1.091 ppm Count: 66 Average Difference: 0.076 +/- 1.097 ppm
DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 64 Average Difference: 0.063 +/- 0.501 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.538 -0.304
RESID 2 (P): CA 63.216 63.216 62.977 0.239
RESID 2 (P): CB 32.566 32.566 30.694 1.872
RESID 3 (R): N 122.101 122.101 122.139 -0.038
RESID 3 (R): HA 4.051 4.051 4.838 -0.787
RESID 3 (R): CA 56.508 56.508 56.599 -0.091
RESID 3 (R): CB 30.742 30.742 32.498 -1.756
RESID 3 (R): H 8.377 8.377 8.429 -0.052
RESID 4 (K): N 123.421 123.421 124.308 -0.887
RESID 4 (K): HA 4.020 4.020 4.275 -0.255
RESID 4 (K): CA 56.582 56.582 57.395 -0.813
RESID 4 (K): CB 33.202 33.202 32.877 0.325
RESID 4 (K): H 8.278 8.278 8.562 -0.284
RESID 5 (N): N 120.133 120.133 114.336 5.797
RESID 5 (N): HA 4.420 4.420 4.782 -0.362
RESID 5 (N): CA 53.372 53.372 51.819 1.553
RESID 5 (N): CB 38.896 38.896 40.002 -1.106
RESID 5 (N): H 8.318 8.318 7.363 0.955
RESID 6 (R): N 121.990 121.990 120.439 1.551
RESID 6 (R): HA 4.039 4.039 4.124 -0.085
RESID 6 (R): CA 56.539 56.539 56.965 -0.425
RESID 6 (R): CB 30.729 30.729 30.367 0.362
RESID 6 (R): H 8.185 8.185 8.468 -0.283
RESID 7 (R): N 122.520 122.520 122.126 0.394
RESID 7 (R): HA 4.010 4.010 4.320 -0.310
RESID 7 (R): CA 56.473 56.473 57.759 -1.286
RESID 7 (R): CB 30.901 30.901 30.020 0.881
RESID 7 (R): H 8.237 8.237 8.698 -0.461
RESID 8 (E): N 121.543 121.543 124.289 -2.746
RESID 8 (E): HA 4.019 4.019 4.383 -0.364
RESID 8 (E): CA 56.546 56.546 57.010 -0.464
RESID 8 (E): CB 30.559 30.559 30.120 0.438
RESID 8 (E): H 7.971 7.971 8.881 -0.910
RESID 9 (R): N 122.730 122.730 120.021 2.709
RESID 9 (R): HA 4.151 4.151 4.177 -0.026
RESID 9 (R): CA 56.395 56.395 57.883 -1.488
RESID 9 (R): CB 30.953 30.953 30.594 0.359
RESID 9 (R): H 8.290 8.290 8.236 0.054
RESID 10 (T): N 116.410 116.410 106.883 9.527
RESID 10 (T): HA 4.073 4.073 4.319 -0.246
RESID 10 (T): CA 62.073 62.073 61.412 0.661
RESID 10 (T): CB 70.102 70.102 69.725 0.377
RESID 10 (T): H 8.132 8.132 7.467 0.665
RESID 11 (T): N 117.607 117.607 117.101 0.506
RESID 11 (T): HA 4.101 4.101 4.121 -0.020
RESID 11 (T): CA 61.581 61.581 64.229 -2.648
RESID 11 (T): CB 70.193 70.193 68.929 1.264
RESID 11 (T): H 7.868 7.868 8.368 -0.500
RESID 12 (Y): N 122.200 122.200 114.641 7.559
RESID 12 (Y): HA 4.598 4.598 4.894 -0.296
RESID 12 (Y): CA 57.101 57.101 55.940 1.161
RESID 12 (Y): CB 40.517 40.517 39.389 1.128
RESID 12 (Y): H 8.053 8.053 7.135 0.918
RESID 13 (S): N 119.084 119.084 117.965 1.119
RESID 13 (S): HA 4.340 4.340 4.936 -0.596
RESID 13 (S): CA 56.906 56.906 55.901 1.005
RESID 13 (S): CB 65.860 65.860 64.625 1.235
RESID 13 (S): H 8.976 8.976 8.360 0.616
RESID 14 (R): N 121.463 121.463 120.467 0.996
RESID 14 (R): HA 3.750 3.750 4.202 -0.452
RESID 14 (R): CA 59.978 59.978 58.032 1.946
RESID 14 (R): CB 29.445 29.445 29.985 -0.540
RESID 14 (R): H 8.824 8.824 8.729 0.095
RESID 15 (Q): N 117.760 117.760 119.350 -1.590
RESID 15 (Q): HA 3.817 3.817 3.843 -0.026
RESID 15 (Q): CA 59.606 59.606 59.117 0.489
RESID 15 (Q): CB 28.230 28.230 27.881 0.348
RESID 15 (Q): H 8.341 8.341 7.545 0.796
RESID 16 (Q): N 117.933 117.933 117.312 0.621
RESID 16 (Q): HA 3.502 3.502 4.034 -0.532
RESID 16 (Q): CA 59.533 59.533 58.382 1.151
RESID 16 (Q): CB 28.430 28.430 27.856 0.574
RESID 16 (Q): H 7.487 7.487 8.613 -1.126
RESID 17 (L): N 117.025 117.025 115.898 1.127
RESID 17 (L): HA 3.372 3.372 4.367 -0.995
RESID 17 (L): CA 57.761 57.761 55.768 1.993
RESID 17 (L): CB 41.492 41.492 41.792 -0.300
RESID 17 (L): H 8.070 8.070 7.316 0.754
RESID 18 (E): N 118.469 118.469 121.280 -2.811
RESID 18 (E): HA 3.730 3.730 4.140 -0.410
RESID 18 (E): CA 59.767 59.767 59.584 0.183
RESID 18 (E): CB 29.551 29.551 29.588 -0.037
RESID 18 (E): H 7.857 7.857 8.017 -0.160
RESID 19 (I): N 121.154 121.154 118.737 2.417
RESID 19 (I): HA 3.420 3.420 3.746 -0.326
RESID 19 (I): CA 64.537 64.537 65.800 -1.263
RESID 19 (I): CB 37.691 37.691 37.556 0.135
RESID 19 (I): H 7.076 7.076 7.631 -0.555
RESID 20 (L): N 122.911 122.911 117.739 5.172
RESID 20 (L): HA 3.324 3.324 4.536 -1.212
RESID 20 (L): CA 58.717 58.717 56.683 2.034
RESID 20 (L): CB 38.562 38.562 40.227 -1.665
RESID 20 (L): H 7.600 7.600 7.349 0.251
RESID 21 (E): N 118.448 118.448 120.105 -1.657
RESID 21 (E): HA 4.012 4.012 4.102 -0.090
RESID 21 (E): CA 58.928 58.928 59.478 -0.550
RESID 21 (E): CB 29.141 29.141 29.865 -0.724
RESID 21 (E): H 8.354 8.354 8.117 0.237
RESID 22 (T): N 116.336 116.336 113.337 2.999
RESID 22 (T): HA 3.745 3.745 4.267 -0.522
RESID 22 (T): CA 67.433 67.433 66.090 1.343
RESID 22 (T): CB 68.490 68.490 69.546 -1.056
RESID 22 (T): H 7.703 7.703 8.453 -0.750
RESID 23 (L): N 123.532 123.532 123.342 0.190
RESID 23 (L): HA 4.199 4.199 4.173 0.026
RESID 23 (L): CA 58.295 58.295 58.181 0.114
RESID 23 (L): CB 40.837 40.837 42.110 -1.273
RESID 23 (L): H 7.501 7.501 7.684 -0.183
RESID 24 (F): N 120.756 120.756 118.663 2.093
RESID 24 (F): HA 4.435 4.435 4.260 0.175
RESID 24 (F): CA 61.332 61.332 60.856 0.476
RESID 24 (F): CB 38.978 38.978 38.975 0.003
RESID 24 (F): H 8.708 8.708 8.056 0.652
RESID 25 (N): N 113.604 113.604 116.061 -2.457
RESID 25 (N): HA 4.074 4.074 4.343 -0.269
RESID 25 (N): CA 55.349 55.349 55.020 0.329
RESID 25 (N): CB 38.800 38.800 38.975 -0.175
RESID 25 (N): H 7.827 7.827 7.879 -0.052
RESID 26 (E): N 120.985 120.985 120.101 0.884
RESID 26 (E): HA 3.971 3.971 4.134 -0.163
RESID 26 (E): CA 58.501 58.501 58.338 0.163
RESID 26 (E): CB 30.088 30.088 30.348 -0.260
RESID 26 (E): H 7.532 7.532 7.982 -0.450
RESID 27 (T): N 115.986 115.986 107.540 8.446
RESID 27 (T): HA 4.085 4.085 4.237 -0.152
RESID 27 (T): CA 59.365 59.365 61.640 -2.275
RESID 27 (T): CB 69.151 69.151 69.891 -0.740
RESID 27 (T): H 8.719 8.719 7.903 0.816
RESID 28 (Q): N 122.144 122.144 120.085 2.059
RESID 28 (Q): HA 3.654 3.654 4.448 -0.794
RESID 28 (Q): CA 57.220 57.220 55.903 1.317
RESID 28 (Q): CB 27.060 27.060 28.233 -1.173
RESID 28 (Q): H 7.963 7.963 8.044 -0.081
RESID 29 (Y): N 114.355 114.355 120.055 -5.700
RESID 29 (Y): HA 4.429 4.429 4.901 -0.472
RESID 29 (Y): CA 55.457 55.457 53.396 2.061
RESID 29 (Y): CB 38.997 38.997 37.963 1.034
RESID 29 (Y): H 7.680 7.680 7.714 -0.034
RESID 30 (P): HA 4.074 4.074 4.314 -0.240
RESID 30 (P): CA 62.403 62.403 63.046 -0.643
RESID 30 (P): CB 31.686 31.686 30.755 0.931
RESID 31 (D): N 123.957 123.957 123.783 0.174
RESID 31 (D): HA 4.191 4.191 4.816 -0.625
RESID 31 (D): CA 52.813 52.813 53.153 -0.340
RESID 31 (D): CB 41.087 41.087 44.144 -3.057
RESID 31 (D): H 8.496 8.496 7.948 0.548
RESID 32 (V): N 117.950 117.950 119.543 -1.593
RESID 32 (V): HA 3.198 3.198 3.725 -0.527
RESID 32 (V): CA 66.250 66.250 66.453 -0.203
RESID 32 (V): CB 31.493 31.493 31.599 -0.106
RESID 32 (V): H 8.162 8.162 8.394 -0.232
RESID 33 (F): N 120.199 120.199 119.827 0.372
RESID 33 (F): HA 4.036 4.036 4.173 -0.137
RESID 33 (F): CA 60.514 60.514 61.211 -0.697
RESID 33 (F): CB 37.933 37.933 38.391 -0.458
RESID 33 (F): H 6.841 6.841 8.508 -1.667
RESID 34 (A): N 123.742 123.742 121.832 1.910
RESID 34 (A): HA 3.882 3.882 4.029 -0.147
RESID 34 (A): CA 55.142 55.142 54.397 0.745
RESID 34 (A): CB 18.559 18.559 19.066 -0.507
RESID 34 (A): H 8.139 8.139 8.004 0.135
RESID 35 (R): N 116.197 116.197 118.948 -2.751
RESID 35 (R): HA 3.554 3.554 3.879 -0.325
RESID 35 (R): CA 60.747 60.747 59.312 1.435
RESID 35 (R): CB 31.170 31.170 29.658 1.512
RESID 35 (R): H 8.281 8.281 8.012 0.269
RESID 36 (E): N 119.133 119.133 118.091 1.042
RESID 36 (E): HA 3.697 3.697 3.991 -0.294
RESID 36 (E): CA 59.710 59.710 58.791 0.919
RESID 36 (E): CB 29.450 29.450 29.491 -0.041
RESID 36 (E): H 8.382 8.382 8.414 -0.032
RESID 37 (R): N 119.597 119.597 118.749 0.848
RESID 37 (R): HA 3.912 3.912 4.135 -0.223
RESID 37 (R): CA 59.693 59.693 58.658 1.035
RESID 37 (R): CB 30.003 30.003 30.527 -0.524
RESID 37 (R): H 7.707 7.707 7.545 0.162
RESID 38 (V): N 119.099 119.099 117.535 1.564
RESID 38 (V): HA 3.775 3.775 3.691 0.084
RESID 38 (V): CA 65.819 65.819 65.340 0.479
RESID 38 (V): CB 31.643 31.643 30.629 1.014
RESID 38 (V): H 7.630 7.630 8.090 -0.460
RESID 39 (A): N 124.624 124.624 122.360 2.264
RESID 39 (A): HA 3.691 3.691 3.928 -0.237
RESID 39 (A): CA 56.414 56.414 55.047 1.367
RESID 39 (A): CB 18.250 18.250 18.146 0.104
RESID 39 (A): H 8.196 8.196 7.903 0.293
RESID 40 (D): N 115.786 115.786 116.304 -0.518
RESID 40 (D): HA 4.197 4.197 4.552 -0.355
RESID 40 (D): CA 56.815 56.815 55.921 0.894
RESID 40 (D): CB 41.307 41.307 41.049 0.258
RESID 40 (D): H 7.510 7.510 8.118 -0.608
RESID 41 (Q): N 118.952 118.952 118.507 0.445
RESID 41 (Q): HA 3.835 3.835 4.166 -0.331
RESID 41 (Q): CA 59.319 59.319 57.782 1.537
RESID 41 (Q): CB 29.565 29.565 29.320 0.245
RESID 41 (Q): H 7.643 7.643 7.828 -0.185
RESID 42 (I): N 108.381 108.381 111.623 -3.242
RESID 42 (I): HA 4.392 4.392 4.471 -0.079
RESID 42 (I): CA 60.792 60.792 61.000 -0.208
RESID 42 (I): CB 38.442 38.442 38.963 -0.521
RESID 42 (I): H 8.076 8.076 7.526 0.550
RESID 43 (R): N 119.055 119.055 117.977 1.078
RESID 43 (R): HA 3.738 3.738 3.991 -0.253
RESID 43 (R): CA 56.823 56.823 56.447 0.376
RESID 43 (R): CB 26.066 26.066 27.594 -1.528
RESID 43 (R): H 7.588 7.588 7.447 0.141
RESID 44 (L): N 119.135 119.135 119.068 0.067
RESID 44 (L): HA 4.568 4.568 4.672 -0.104
RESID 44 (L): CA 52.996 52.996 52.852 0.144
RESID 44 (L): CB 47.600 47.600 45.503 2.097
RESID 44 (L): H 7.648 7.648 8.236 -0.588
RESID 45 (Q): N 118.784 118.784 120.447 -1.663
RESID 45 (Q): HA 4.065 4.065 4.258 -0.193
RESID 45 (Q): CA 56.327 56.327 56.667 -0.340
RESID 45 (Q): CB 29.802 29.802 29.615 0.187
RESID 45 (Q): H 8.107 8.107 8.404 -0.297
RESID 46 (E): N 125.074 125.074 124.818 0.256
RESID 46 (E): HA 3.543 3.543 4.037 -0.494
RESID 46 (E): CA 61.163 61.163 59.354 1.809
RESID 46 (E): CB 28.636 28.636 29.402 -0.766
RESID 46 (E): H 9.097 9.097 9.037 0.060
RESID 47 (S): N 113.706 113.706 114.715 -1.009
RESID 47 (S): HA 3.828 3.828 4.380 -0.552
RESID 47 (S): CA 61.464 61.464 60.280 1.184
RESID 47 (S): CB 61.867 61.867 63.136 -1.269
RESID 47 (S): H 8.533 8.533 8.210 0.323
RESID 48 (R): N 121.795 121.795 121.926 -0.131
RESID 48 (R): HA 4.048 4.048 4.335 -0.287
RESID 48 (R): CA 58.156 58.156 57.939 0.217
RESID 48 (R): CB 29.475 29.475 29.672 -0.196
RESID 48 (R): H 7.153 7.153 7.866 -0.713
RESID 49 (I): N 121.647 121.647 121.359 0.288
RESID 49 (I): HA 3.635 3.635 3.836 -0.201
RESID 49 (I): CA 64.513 64.513 64.587 -0.074
RESID 49 (I): CB 36.823 36.823 37.916 -1.093
RESID 49 (I): H 7.613 7.613 8.503 -0.890
RESID 50 (Q): N 118.579 118.579 118.655 -0.076
RESID 50 (Q): HA 4.133 4.133 4.112 0.021
RESID 50 (Q): CA 60.473 60.473 59.181 1.292
RESID 50 (Q): CB 29.032 29.032 28.611 0.421
RESID 50 (Q): H 8.051 8.051 8.267 -0.216
RESID 51 (V): N 120.580 120.580 114.779 5.801
RESID 51 (V): HA 3.443 3.443 3.941 -0.498
RESID 51 (V): CA 67.087 67.087 65.605 1.482
RESID 51 (V): CB 32.278 32.278 31.616 0.662
RESID 51 (V): H 7.372 7.372 7.719 -0.347
RESID 52 (W): N 121.485 121.485 120.291 1.194
RESID 52 (W): HA 3.774 3.774 4.581 -0.807
RESID 52 (W): CA 63.502 63.502 60.019 3.483
RESID 52 (W): CB 28.388 28.388 29.625 -1.237
RESID 52 (W): H 8.135 8.135 7.360 0.775
RESID 53 (F): N 118.122 118.122 120.951 -2.829
RESID 53 (F): HA 3.421 3.421 4.197 -0.776
RESID 53 (F): CA 63.987 63.987 59.984 4.003
RESID 53 (F): CB 39.352 39.352 39.012 0.340
RESID 53 (F): H 8.764 8.764 8.418 0.346
RESID 54 (K): N 120.838 120.838 118.607 2.231
RESID 54 (K): HA 3.715 3.715 3.848 -0.133
RESID 54 (K): CA 60.677 60.677 57.152 3.525
RESID 54 (K): CB 32.191 32.191 32.388 -0.197
RESID 54 (K): H 7.947 7.947 7.584 0.363
RESID 55 (N): N 118.986 118.986 119.620 -0.634
RESID 55 (N): HA 4.121 4.121 4.291 -0.170
RESID 55 (N): CA 55.695 55.695 57.276 -1.581
RESID 55 (N): CB 37.740 37.740 38.630 -0.889
RESID 55 (N): H 7.953 7.953 8.396 -0.443
RESID 56 (R): N 124.991 124.991 118.822 6.169
RESID 56 (R): HA 3.282 3.282 4.082 -0.800
RESID 56 (R): CA 56.848 56.848 57.840 -0.992
RESID 56 (R): CB 27.672 27.672 30.210 -2.538
RESID 56 (R): H 8.263 8.263 8.217 0.046
RESID 57 (R): N 120.173 120.173 119.808 0.365
RESID 57 (R): HA 3.789 3.789 3.384 0.405
RESID 57 (R): CA 61.179 61.179 58.259 2.920
RESID 57 (R): CB 31.525 31.525 29.232 2.293
RESID 57 (R): H 8.343 8.343 7.545 0.798
RESID 58 (A): N 121.602 121.602 119.644 1.958
RESID 58 (A): HA 3.911 3.911 4.446 -0.535
RESID 58 (A): CA 55.341 55.341 53.715 1.626
RESID 58 (A): CB 17.776 17.776 19.114 -1.338
RESID 58 (A): H 7.179 7.179 8.020 -0.841
RESID 59 (K): N 119.515 119.515 120.738 -1.223
RESID 59 (K): HA 3.730 3.730 3.983 -0.253
RESID 59 (K): CA 59.325 59.325 58.218 1.107
RESID 59 (K): CB 32.573 32.573 31.707 0.866
RESID 59 (K): H 7.463 7.463 7.652 -0.189
RESID 60 (Y): N 120.152 120.152 118.718 1.434
RESID 60 (Y): HA 4.160 4.160 4.066 0.094
RESID 60 (Y): CA 61.014 61.014 59.949 1.065
RESID 60 (Y): CB 38.810 38.810 37.313 1.497
RESID 60 (Y): H 7.874 7.874 7.843 0.031
RESID 61 (R): N 118.122 118.122 118.937 -0.815
RESID 61 (R): HA 3.831 3.831 3.727 0.104
RESID 61 (R): CA 59.199 59.199 57.962 1.237
RESID 61 (R): CB 30.310 30.310 29.960 0.350
RESID 61 (R): H 7.943 7.943 7.538 0.405
RESID 62 (L): N 119.191 119.191 119.844 -0.653
RESID 62 (L): HA 3.930 3.930 3.954 -0.024
RESID 62 (L): CA 57.121 57.121 57.411 -0.290
RESID 62 (L): CB 42.109 42.109 41.952 0.157
RESID 62 (L): H 7.407 7.407 7.485 -0.078
RESID 63 (Q): N 118.201 118.201 116.851 1.350
RESID 63 (Q): HA 3.873 3.873 4.034 -0.161
RESID 63 (Q): CA 57.338 57.338 58.177 -0.839
RESID 63 (Q): CB 28.871 28.871 28.265 0.606
RESID 63 (Q): H 7.676 7.676 8.219 -0.543
RESID 64 (E): N 120.152 120.152 121.426 -1.274
RESID 64 (E): HA 3.800 3.800 3.891 -0.091
RESID 64 (E): CA 57.503 57.503 59.173 -1.670
RESID 64 (E): CB 30.187 30.187 29.522 0.665
RESID 64 (E): H 7.808 7.808 7.770 0.038
RESID 65 (K): N 120.364 120.364 115.504 4.860
RESID 65 (K): HA 3.986 3.986 4.066 -0.080
RESID 65 (K): CA 56.871 56.871 57.985 -1.114
RESID 65 (K): CB 32.473 32.473 31.824 0.649
RESID 65 (K): H 7.695 7.695 7.498 0.197
RESID 66 (Q): N 120.265 120.265 119.818 0.447
RESID 66 (Q): HA 4.028 4.028 4.075 -0.047
RESID 66 (Q): CA 55.796 55.796 58.025 -2.229
RESID 66 (Q): CB 29.299 29.299 28.996 0.303
RESID 66 (Q): H 7.906 7.906 7.674 0.232
RESID 67 (K): N 124.357 124.357 118.901 5.456
RESID 67 (K): HA 4.316 4.316 4.427 -0.111
RESID 67 (K): CA 54.596 54.596 55.231 -0.635
RESID 67 (K): CB 32.457 32.457 32.555 -0.098
RESID 67 (K): H 7.963 7.963 7.857 0.106
N HA C CA CB H
RESID 3 (R): -0.038 -0.787 ----- -0.091 -1.756 -0.052
RESID 4 (K): -0.887 -0.255 ----- -0.813 0.325 -0.284
RESID 5 (N): 5.797 -0.362 ----- 1.553 -1.106 0.955
RESID 6 (R): 1.551 -0.085 ----- -0.425 0.362 -0.283
RESID 7 (R): 0.394 -0.310 ----- -1.286 0.881 -0.461
RESID 8 (E): -2.746 -0.364 ----- -0.464 0.438 -0.910
RESID 9 (R): 2.709 -0.026 ----- -1.488 0.359 0.054
RESID 10 (T): 9.527 -0.246 ----- 0.661 0.377 0.665
RESID 11 (T): 0.506 -0.020 ----- -2.648 1.264 -0.500
RESID 12 (Y): 7.559 -0.296 ----- 1.161 1.128 0.918
RESID 13 (S): 1.119 -0.596 ----- 1.005 1.235 0.616
RESID 14 (R): 0.996 -0.452 ----- 1.946 -0.540 0.095
RESID 15 (Q): -1.590 -0.026 ----- 0.489 0.348 0.796
RESID 16 (Q): 0.621 -0.532 ----- 1.151 0.574 -1.126
RESID 17 (L): 1.127 -0.995 ----- 1.993 -0.300 0.754
RESID 18 (E): -2.811 -0.410 ----- 0.183 -0.037 -0.160
RESID 19 (I): 2.417 -0.326 ----- -1.263 0.135 -0.555
RESID 20 (L): 5.172 -1.212 ----- 2.034 -1.665 0.251
RESID 21 (E): -1.657 -0.090 ----- -0.550 -0.724 0.237
RESID 22 (T): 2.999 -0.522 ----- 1.343 -1.056 -0.750
RESID 23 (L): 0.190 0.026 ----- 0.114 -1.273 -0.183
RESID 24 (F): 2.093 0.175 ----- 0.476 0.003 0.652
RESID 25 (N): -2.457 -0.269 ----- 0.329 -0.175 -0.052
RESID 26 (E): 0.884 -0.163 ----- 0.163 -0.260 -0.450
RESID 27 (T): 8.446 -0.152 ----- -2.275 -0.740 0.816
RESID 28 (Q): 2.059 -0.794 ----- 1.317 -1.173 -0.081
RESID 29 (Y): -5.700 -0.472 ----- 2.061 1.034 -0.034
RESID 30 (P): ----- -0.240 ----- -0.643 0.931 -----
RESID 31 (D): 0.174 -0.625 ----- -0.340 -3.057 0.548
RESID 32 (V): -1.593 -0.527 ----- -0.203 -0.106 -0.232
RESID 33 (F): 0.372 -0.137 ----- -0.697 -0.458 -1.667
RESID 34 (A): 1.910 -0.147 ----- 0.745 -0.507 0.135
RESID 35 (R): -2.751 -0.325 ----- 1.435 1.512 0.269
RESID 36 (E): 1.042 -0.294 ----- 0.919 -0.041 -0.032
RESID 37 (R): 0.848 -0.223 ----- 1.035 -0.524 0.162
RESID 38 (V): 1.564 0.084 ----- 0.479 1.014 -0.460
RESID 39 (A): 2.264 -0.237 ----- 1.367 0.104 0.293
RESID 40 (D): -0.518 -0.355 ----- 0.894 0.258 -0.608
RESID 41 (Q): 0.445 -0.331 ----- 1.537 0.245 -0.185
RESID 42 (I): -3.242 -0.079 ----- -0.208 -0.521 0.550
RESID 43 (R): 1.078 -0.253 ----- 0.376 -1.528 0.141
RESID 44 (L): 0.067 -0.104 ----- 0.144 2.097 -0.588
RESID 45 (Q): -1.663 -0.193 ----- -0.340 0.187 -0.297
RESID 46 (E): 0.256 -0.494 ----- 1.809 -0.766 0.060
RESID 47 (S): -1.009 -0.552 ----- 1.184 -1.269 0.323
RESID 48 (R): -0.131 -0.287 ----- 0.217 -0.196 -0.713
RESID 49 (I): 0.288 -0.201 ----- -0.074 -1.093 -0.890
RESID 50 (Q): -0.076 0.021 ----- 1.292 0.421 -0.216
RESID 51 (V): 5.801 -0.498 ----- 1.482 0.662 -0.347
RESID 52 (W): 1.194 -0.807 ----- 3.483 -1.237 0.775
RESID 53 (F): -2.829 -0.776 ----- 4.003 0.340 0.346
RESID 54 (K): 2.231 -0.133 ----- 3.525 -0.197 0.363
RESID 55 (N): -0.634 -0.170 ----- -1.581 -0.889 -0.443
RESID 56 (R): 6.169 -0.800 ----- -0.992 -2.538 0.046
RESID 57 (R): 0.365 0.405 ----- 2.920 2.293 0.798
RESID 58 (A): 1.958 -0.535 ----- 1.626 -1.338 -0.841
RESID 59 (K): -1.223 -0.253 ----- 1.107 0.866 -0.189
RESID 60 (Y): 1.434 0.094 ----- 1.065 1.497 0.031
RESID 61 (R): -0.815 0.104 ----- 1.237 0.350 0.405
RESID 62 (L): -0.653 -0.024 ----- -0.290 0.157 -0.078
RESID 63 (Q): 1.350 -0.161 ----- -0.839 0.606 -0.543
RESID 64 (E): -1.274 -0.091 ----- -1.670 0.665 0.038
RESID 65 (K): 4.860 -0.080 ----- -1.114 0.649 0.197
RESID 66 (Q): 0.447 -0.047 ----- -2.229 0.303 0.232
RESID 67 (K): 5.456 -0.111 ----- -0.635 -0.098 0.106
DATA CS_STAT_INFO N RMS: 2.983 ppm Count: 64 Average Difference: -0.960 +/- 2.847 ppm
DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 66 Average Difference: 0.292 +/- 0.289 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.430 ppm Count: 66 Average Difference: -0.439 +/- 1.372 ppm
DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 66 Average Difference: 0.025 +/- 1.034 ppm
DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 64 Average Difference: 0.025 +/- 0.536 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.505 -0.271
RESID 2 (P): CA 63.216 63.216 63.119 0.097
RESID 2 (P): CB 32.566 32.566 31.224 1.341
RESID 3 (R): N 122.101 122.101 122.898 -0.797
RESID 3 (R): HA 4.051 4.051 4.675 -0.624
RESID 3 (R): CA 56.508 56.508 56.361 0.147
RESID 3 (R): CB 30.742 30.742 32.574 -1.832
RESID 3 (R): H 8.377 8.377 8.215 0.162
RESID 4 (K): N 123.421 123.421 125.051 -1.630
RESID 4 (K): HA 4.020 4.020 4.087 -0.067
RESID 4 (K): CA 56.582 56.582 57.699 -1.117
RESID 4 (K): CB 33.202 33.202 32.337 0.865
RESID 4 (K): H 8.278 8.278 7.930 0.348
RESID 5 (N): N 120.133 120.133 115.869 4.264
RESID 5 (N): HA 4.420 4.420 4.680 -0.260
RESID 5 (N): CA 53.372 53.372 54.092 -0.719
RESID 5 (N): CB 38.896 38.896 39.493 -0.597
RESID 5 (N): H 8.318 8.318 7.980 0.338
RESID 6 (R): N 121.990 121.990 118.097 3.893
RESID 6 (R): HA 4.039 4.039 4.484 -0.445
RESID 6 (R): CA 56.539 56.539 56.254 0.285
RESID 6 (R): CB 30.729 30.729 31.107 -0.378
RESID 6 (R): H 8.185 8.185 8.020 0.165
RESID 7 (R): N 122.520 122.520 122.157 0.363
RESID 7 (R): HA 4.010 4.010 4.272 -0.262
RESID 7 (R): CA 56.473 56.473 57.836 -1.363
RESID 7 (R): CB 30.901 30.901 30.886 0.015
RESID 7 (R): H 8.237 8.237 8.251 -0.014
RESID 8 (E): N 121.543 121.543 115.751 5.792
RESID 8 (E): HA 4.019 4.019 4.455 -0.436
RESID 8 (E): CA 56.546 56.546 55.652 0.894
RESID 8 (E): CB 30.559 30.559 31.558 -0.999
RESID 8 (E): H 7.971 7.971 8.269 -0.298
RESID 9 (R): N 122.730 122.730 120.702 2.028
RESID 9 (R): HA 4.151 4.151 4.003 0.148
RESID 9 (R): CA 56.395 56.395 58.461 -2.066
RESID 9 (R): CB 30.953 30.953 30.248 0.705
RESID 9 (R): H 8.290 8.290 8.457 -0.167
RESID 10 (T): N 116.410 116.410 107.053 9.357
RESID 10 (T): HA 4.073 4.073 4.258 -0.185
RESID 10 (T): CA 62.073 62.073 60.797 1.276
RESID 10 (T): CB 70.102 70.102 69.531 0.571
RESID 10 (T): H 8.132 8.132 7.611 0.521
RESID 11 (T): N 117.607 117.607 113.995 3.612
RESID 11 (T): HA 4.101 4.101 4.098 0.003
RESID 11 (T): CA 61.581 61.581 65.006 -3.425
RESID 11 (T): CB 70.193 70.193 68.973 1.220
RESID 11 (T): H 7.868 7.868 8.315 -0.447
RESID 12 (Y): N 122.200 122.200 114.783 7.417
RESID 12 (Y): HA 4.598 4.598 4.803 -0.205
RESID 12 (Y): CA 57.101 57.101 56.022 1.079
RESID 12 (Y): CB 40.517 40.517 39.874 0.643
RESID 12 (Y): H 8.053 8.053 7.150 0.903
RESID 13 (S): N 119.084 119.084 117.243 1.841
RESID 13 (S): HA 4.340 4.340 4.833 -0.493
RESID 13 (S): CA 56.906 56.906 56.863 0.043
RESID 13 (S): CB 65.860 65.860 66.717 -0.857
RESID 13 (S): H 8.976 8.976 8.498 0.478
RESID 14 (R): N 121.463 121.463 122.258 -0.795
RESID 14 (R): HA 3.750 3.750 4.370 -0.620
RESID 14 (R): CA 59.978 59.978 58.154 1.824
RESID 14 (R): CB 29.445 29.445 30.324 -0.879
RESID 14 (R): H 8.824 8.824 8.821 0.003
RESID 15 (Q): N 117.760 117.760 118.969 -1.209
RESID 15 (Q): HA 3.817 3.817 3.898 -0.081
RESID 15 (Q): CA 59.606 59.606 59.987 -0.381
RESID 15 (Q): CB 28.230 28.230 27.929 0.301
RESID 15 (Q): H 8.341 8.341 8.647 -0.306
RESID 16 (Q): N 117.933 117.933 116.358 1.575
RESID 16 (Q): HA 3.502 3.502 3.967 -0.465
RESID 16 (Q): CA 59.533 59.533 58.261 1.272
RESID 16 (Q): CB 28.430 28.430 28.271 0.159
RESID 16 (Q): H 7.487 7.487 8.366 -0.879
RESID 17 (L): N 117.025 117.025 116.279 0.746
RESID 17 (L): HA 3.372 3.372 4.363 -0.991
RESID 17 (L): CA 57.761 57.761 55.875 1.886
RESID 17 (L): CB 41.492 41.492 42.000 -0.508
RESID 17 (L): H 8.070 8.070 7.786 0.284
RESID 18 (E): N 118.469 118.469 121.265 -2.796
RESID 18 (E): HA 3.730 3.730 4.160 -0.430
RESID 18 (E): CA 59.767 59.767 59.404 0.363
RESID 18 (E): CB 29.551 29.551 29.522 0.029
RESID 18 (E): H 7.857 7.857 7.989 -0.132
RESID 19 (I): N 121.154 121.154 118.849 2.305
RESID 19 (I): HA 3.420 3.420 3.752 -0.332
RESID 19 (I): CA 64.537 64.537 65.823 -1.286
RESID 19 (I): CB 37.691 37.691 37.568 0.123
RESID 19 (I): H 7.076 7.076 7.703 -0.627
RESID 20 (L): N 122.911 122.911 117.256 5.655
RESID 20 (L): HA 3.324 3.324 4.559 -1.235
RESID 20 (L): CA 58.717 58.717 56.799 1.918
RESID 20 (L): CB 38.562 38.562 40.172 -1.610
RESID 20 (L): H 7.600 7.600 7.317 0.283
RESID 21 (E): N 118.448 118.448 120.138 -1.690
RESID 21 (E): HA 4.012 4.012 4.154 -0.142
RESID 21 (E): CA 58.928 58.928 59.436 -0.508
RESID 21 (E): CB 29.141 29.141 29.656 -0.515
RESID 21 (E): H 8.354 8.354 8.076 0.278
RESID 22 (T): N 116.336 116.336 113.389 2.947
RESID 22 (T): HA 3.745 3.745 4.264 -0.519
RESID 22 (T): CA 67.433 67.433 65.885 1.548
RESID 22 (T): CB 68.490 68.490 69.673 -1.183
RESID 22 (T): H 7.703 7.703 8.494 -0.791
RESID 23 (L): N 123.532 123.532 122.758 0.774
RESID 23 (L): HA 4.199 4.199 4.235 -0.036
RESID 23 (L): CA 58.295 58.295 58.048 0.247
RESID 23 (L): CB 40.837 40.837 42.132 -1.295
RESID 23 (L): H 7.501 7.501 7.683 -0.182
RESID 24 (F): N 120.756 120.756 119.447 1.309
RESID 24 (F): HA 4.435 4.435 4.277 0.158
RESID 24 (F): CA 61.332 61.332 60.754 0.578
RESID 24 (F): CB 38.978 38.978 38.875 0.103
RESID 24 (F): H 8.708 8.708 8.187 0.521
RESID 25 (N): N 113.604 113.604 115.551 -1.947
RESID 25 (N): HA 4.074 4.074 4.220 -0.146
RESID 25 (N): CA 55.349 55.349 55.096 0.252
RESID 25 (N): CB 38.800 38.800 38.889 -0.089
RESID 25 (N): H 7.827 7.827 7.779 0.048
RESID 26 (E): N 120.985 120.985 119.338 1.647
RESID 26 (E): HA 3.971 3.971 4.113 -0.142
RESID 26 (E): CA 58.501 58.501 58.389 0.112
RESID 26 (E): CB 30.088 30.088 30.384 -0.296
RESID 26 (E): H 7.532 7.532 7.851 -0.319
RESID 27 (T): N 115.986 115.986 107.706 8.280
RESID 27 (T): HA 4.085 4.085 4.207 -0.122
RESID 27 (T): CA 59.365 59.365 61.147 -1.782
RESID 27 (T): CB 69.151 69.151 68.558 0.593
RESID 27 (T): H 8.719 8.719 8.175 0.544
RESID 28 (Q): N 122.144 122.144 121.685 0.459
RESID 28 (Q): HA 3.654 3.654 4.472 -0.818
RESID 28 (Q): CA 57.220 57.220 55.097 2.123
RESID 28 (Q): CB 27.060 27.060 28.698 -1.638
RESID 28 (Q): H 7.963 7.963 8.015 -0.052
RESID 29 (Y): N 114.355 114.355 119.797 -5.442
RESID 29 (Y): HA 4.429 4.429 4.946 -0.517
RESID 29 (Y): CA 55.457 55.457 53.314 2.143
RESID 29 (Y): CB 38.997 38.997 37.919 1.078
RESID 29 (Y): H 7.680 7.680 7.757 -0.077
RESID 30 (P): HA 4.074 4.074 4.370 -0.296
RESID 30 (P): CA 62.403 62.403 63.144 -0.741
RESID 30 (P): CB 31.686 31.686 30.863 0.823
RESID 31 (D): N 123.957 123.957 122.306 1.651
RESID 31 (D): HA 4.191 4.191 4.804 -0.613
RESID 31 (D): CA 52.813 52.813 53.076 -0.263
RESID 31 (D): CB 41.087 41.087 44.848 -3.761
RESID 31 (D): H 8.496 8.496 7.902 0.594
RESID 32 (V): N 117.950 117.950 119.397 -1.447
RESID 32 (V): HA 3.198 3.198 3.721 -0.523
RESID 32 (V): CA 66.250 66.250 65.256 0.994
RESID 32 (V): CB 31.493 31.493 31.350 0.143
RESID 32 (V): H 8.162 8.162 8.429 -0.267
RESID 33 (F): N 120.199 120.199 118.808 1.391
RESID 33 (F): HA 4.036 4.036 4.163 -0.127
RESID 33 (F): CA 60.514 60.514 61.100 -0.586
RESID 33 (F): CB 37.933 37.933 38.307 -0.374
RESID 33 (F): H 6.841 6.841 8.350 -1.509
RESID 34 (A): N 123.742 123.742 120.269 3.473
RESID 34 (A): HA 3.882 3.882 4.355 -0.473
RESID 34 (A): CA 55.142 55.142 54.038 1.104
RESID 34 (A): CB 18.559 18.559 19.305 -0.746
RESID 34 (A): H 8.139 8.139 7.990 0.149
RESID 35 (R): N 116.197 116.197 118.462 -2.265
RESID 35 (R): HA 3.554 3.554 3.837 -0.283
RESID 35 (R): CA 60.747 60.747 59.222 1.525
RESID 35 (R): CB 31.170 31.170 29.583 1.587
RESID 35 (R): H 8.281 8.281 7.921 0.360
RESID 36 (E): N 119.133 119.133 118.184 0.949
RESID 36 (E): HA 3.697 3.697 3.999 -0.302
RESID 36 (E): CA 59.710 59.710 58.718 0.993
RESID 36 (E): CB 29.450 29.450 29.471 -0.021
RESID 36 (E): H 8.382 8.382 8.423 -0.041
RESID 37 (R): N 119.597 119.597 118.896 0.701
RESID 37 (R): HA 3.912 3.912 4.226 -0.314
RESID 37 (R): CA 59.693 59.693 58.867 0.826
RESID 37 (R): CB 30.003 30.003 30.841 -0.838
RESID 37 (R): H 7.707 7.707 7.573 0.134
RESID 38 (V): N 119.099 119.099 118.153 0.946
RESID 38 (V): HA 3.775 3.775 3.732 0.043
RESID 38 (V): CA 65.819 65.819 65.522 0.297
RESID 38 (V): CB 31.643 31.643 30.503 1.140
RESID 38 (V): H 7.630 7.630 8.148 -0.518
RESID 39 (A): N 124.624 124.624 123.028 1.596
RESID 39 (A): HA 3.691 3.691 3.937 -0.246
RESID 39 (A): CA 56.414 56.414 55.053 1.361
RESID 39 (A): CB 18.250 18.250 18.317 -0.067
RESID 39 (A): H 8.196 8.196 8.000 0.196
RESID 40 (D): N 115.786 115.786 116.012 -0.226
RESID 40 (D): HA 4.197 4.197 4.643 -0.446
RESID 40 (D): CA 56.815 56.815 55.643 1.172
RESID 40 (D): CB 41.307 41.307 41.182 0.125
RESID 40 (D): H 7.510 7.510 8.128 -0.618
RESID 41 (Q): N 118.952 118.952 117.562 1.390
RESID 41 (Q): HA 3.835 3.835 4.251 -0.416
RESID 41 (Q): CA 59.319 59.319 57.848 1.471
RESID 41 (Q): CB 29.565 29.565 29.738 -0.173
RESID 41 (Q): H 7.643 7.643 7.866 -0.223
RESID 42 (I): N 108.381 108.381 112.103 -3.722
RESID 42 (I): HA 4.392 4.392 4.413 -0.021
RESID 42 (I): CA 60.792 60.792 60.850 -0.058
RESID 42 (I): CB 38.442 38.442 38.614 -0.172
RESID 42 (I): H 8.076 8.076 7.648 0.428
RESID 43 (R): N 119.055 119.055 118.026 1.029
RESID 43 (R): HA 3.738 3.738 4.001 -0.263
RESID 43 (R): CA 56.823 56.823 56.468 0.355
RESID 43 (R): CB 26.066 26.066 27.550 -1.484
RESID 43 (R): H 7.588 7.588 7.463 0.125
RESID 44 (L): N 119.135 119.135 118.693 0.442
RESID 44 (L): HA 4.568 4.568 4.603 -0.035
RESID 44 (L): CA 52.996 52.996 53.185 -0.190
RESID 44 (L): CB 47.600 47.600 44.965 2.635
RESID 44 (L): H 7.648 7.648 8.319 -0.671
RESID 45 (Q): N 118.784 118.784 120.136 -1.352
RESID 45 (Q): HA 4.065 4.065 4.248 -0.183
RESID 45 (Q): CA 56.327 56.327 56.404 -0.077
RESID 45 (Q): CB 29.802 29.802 29.474 0.328
RESID 45 (Q): H 8.107 8.107 8.389 -0.282
RESID 46 (E): N 125.074 125.074 122.712 2.362
RESID 46 (E): HA 3.543 3.543 4.040 -0.497
RESID 46 (E): CA 61.163 61.163 59.028 2.135
RESID 46 (E): CB 28.636 28.636 29.434 -0.798
RESID 46 (E): H 9.097 9.097 8.903 0.194
RESID 47 (S): N 113.706 113.706 113.605 0.101
RESID 47 (S): HA 3.828 3.828 4.385 -0.557
RESID 47 (S): CA 61.464 61.464 60.016 1.448
RESID 47 (S): CB 61.867 61.867 62.942 -1.075
RESID 47 (S): H 8.533 8.533 8.056 0.477
RESID 48 (R): N 121.795 121.795 120.911 0.884
RESID 48 (R): HA 4.048 4.048 4.278 -0.230
RESID 48 (R): CA 58.156 58.156 57.831 0.325
RESID 48 (R): CB 29.475 29.475 29.643 -0.168
RESID 48 (R): H 7.153 7.153 7.905 -0.752
RESID 49 (I): N 121.647 121.647 121.398 0.249
RESID 49 (I): HA 3.635 3.635 3.804 -0.169
RESID 49 (I): CA 64.513 64.513 64.327 0.186
RESID 49 (I): CB 36.823 36.823 37.704 -0.881
RESID 49 (I): H 7.613 7.613 8.047 -0.434
RESID 50 (Q): N 118.579 118.579 118.452 0.127
RESID 50 (Q): HA 4.133 4.133 4.114 0.019
RESID 50 (Q): CA 60.473 60.473 59.087 1.386
RESID 50 (Q): CB 29.032 29.032 28.425 0.607
RESID 50 (Q): H 8.051 8.051 8.315 -0.264
RESID 51 (V): N 120.580 120.580 114.585 5.995
RESID 51 (V): HA 3.443 3.443 3.935 -0.492
RESID 51 (V): CA 67.087 67.087 65.554 1.533
RESID 51 (V): CB 32.278 32.278 31.563 0.715
RESID 51 (V): H 7.372 7.372 7.826 -0.454
RESID 52 (W): N 121.485 121.485 120.851 0.634
RESID 52 (W): HA 3.774 3.774 4.582 -0.808
RESID 52 (W): CA 63.502 63.502 60.227 3.275
RESID 52 (W): CB 28.388 28.388 29.781 -1.393
RESID 52 (W): H 8.135 8.135 7.384 0.751
RESID 53 (F): N 118.122 118.122 120.948 -2.826
RESID 53 (F): HA 3.421 3.421 4.185 -0.764
RESID 53 (F): CA 63.987 63.987 60.139 3.848
RESID 53 (F): CB 39.352 39.352 39.056 0.296
RESID 53 (F): H 8.764 8.764 8.520 0.244
RESID 54 (K): N 120.838 120.838 118.593 2.245
RESID 54 (K): HA 3.715 3.715 3.802 -0.087
RESID 54 (K): CA 60.677 60.677 57.244 3.433
RESID 54 (K): CB 32.191 32.191 32.367 -0.175
RESID 54 (K): H 7.947 7.947 7.548 0.399
RESID 55 (N): N 118.986 118.986 119.501 -0.515
RESID 55 (N): HA 4.121 4.121 4.288 -0.167
RESID 55 (N): CA 55.695 55.695 56.586 -0.891
RESID 55 (N): CB 37.740 37.740 38.398 -0.658
RESID 55 (N): H 7.953 7.953 8.322 -0.369
RESID 56 (R): N 124.991 124.991 119.632 5.359
RESID 56 (R): HA 3.282 3.282 4.142 -0.860
RESID 56 (R): CA 56.848 56.848 57.804 -0.956
RESID 56 (R): CB 27.672 27.672 30.227 -2.555
RESID 56 (R): H 8.263 8.263 8.278 -0.015
RESID 57 (R): N 120.173 120.173 119.896 0.277
RESID 57 (R): HA 3.789 3.789 3.383 0.406
RESID 57 (R): CA 61.179 61.179 58.246 2.933
RESID 57 (R): CB 31.525 31.525 29.110 2.415
RESID 57 (R): H 8.343 8.343 7.563 0.780
RESID 58 (A): N 121.602 121.602 119.729 1.873
RESID 58 (A): HA 3.911 3.911 4.412 -0.501
RESID 58 (A): CA 55.341 55.341 53.728 1.613
RESID 58 (A): CB 17.776 17.776 19.110 -1.334
RESID 58 (A): H 7.179 7.179 7.938 -0.759
RESID 59 (K): N 119.515 119.515 120.674 -1.159
RESID 59 (K): HA 3.730 3.730 3.966 -0.236
RESID 59 (K): CA 59.325 59.325 58.476 0.849
RESID 59 (K): CB 32.573 32.573 31.781 0.792
RESID 59 (K): H 7.463 7.463 7.673 -0.210
RESID 60 (Y): N 120.152 120.152 118.735 1.417
RESID 60 (Y): HA 4.160 4.160 4.112 0.048
RESID 60 (Y): CA 61.014 61.014 60.053 0.961
RESID 60 (Y): CB 38.810 38.810 37.472 1.338
RESID 60 (Y): H 7.874 7.874 7.861 0.013
RESID 61 (R): N 118.122 118.122 119.136 -1.014
RESID 61 (R): HA 3.831 3.831 3.735 0.096
RESID 61 (R): CA 59.199 59.199 57.906 1.293
RESID 61 (R): CB 30.310 30.310 29.995 0.314
RESID 61 (R): H 7.943 7.943 7.551 0.392
RESID 62 (L): N 119.191 119.191 119.885 -0.694
RESID 62 (L): HA 3.930 3.930 3.911 0.019
RESID 62 (L): CA 57.121 57.121 57.673 -0.552
RESID 62 (L): CB 42.109 42.109 41.829 0.280
RESID 62 (L): H 7.407 7.407 7.277 0.130
RESID 63 (Q): N 118.201 118.201 116.093 2.108
RESID 63 (Q): HA 3.873 3.873 4.007 -0.134
RESID 63 (Q): CA 57.338 57.338 58.225 -0.887
RESID 63 (Q): CB 28.871 28.871 28.172 0.699
RESID 63 (Q): H 7.676 7.676 8.090 -0.414
RESID 64 (E): N 120.152 120.152 121.964 -1.812
RESID 64 (E): HA 3.800 3.800 3.860 -0.060
RESID 64 (E): CA 57.503 57.503 59.234 -1.731
RESID 64 (E): CB 30.187 30.187 29.597 0.590
RESID 64 (E): H 7.808 7.808 7.566 0.242
RESID 65 (K): N 120.364 120.364 115.867 4.497
RESID 65 (K): HA 3.986 3.986 4.089 -0.103
RESID 65 (K): CA 56.871 56.871 58.025 -1.154
RESID 65 (K): CB 32.473 32.473 31.958 0.515
RESID 65 (K): H 7.695 7.695 7.529 0.166
RESID 66 (Q): N 120.265 120.265 119.489 0.776
RESID 66 (Q): HA 4.028 4.028 4.210 -0.182
RESID 66 (Q): CA 55.796 55.796 57.736 -1.940
RESID 66 (Q): CB 29.299 29.299 29.379 -0.080
RESID 66 (Q): H 7.906 7.906 7.731 0.175
RESID 67 (K): N 124.357 124.357 119.592 4.765
RESID 67 (K): HA 4.316 4.316 4.807 -0.491
RESID 67 (K): CA 54.596 54.596 53.444 1.152
RESID 67 (K): CB 32.457 32.457 32.458 -0.001
RESID 67 (K): H 7.963 7.963 8.220 -0.257
N HA C CA CB H
RESID 3 (R): -0.797 -0.624 ----- 0.147 -1.832 0.162
RESID 4 (K): -1.630 -0.067 ----- -1.117 0.865 0.348
RESID 5 (N): 4.264 -0.260 ----- -0.719 -0.597 0.338
RESID 6 (R): 3.893 -0.445 ----- 0.285 -0.378 0.165
RESID 7 (R): 0.363 -0.262 ----- -1.363 0.015 -0.014
RESID 8 (E): 5.792 -0.436 ----- 0.894 -0.999 -0.298
RESID 9 (R): 2.028 0.148 ----- -2.066 0.705 -0.167
RESID 10 (T): 9.357 -0.185 ----- 1.276 0.571 0.521
RESID 11 (T): 3.612 0.003 ----- -3.425 1.220 -0.447
RESID 12 (Y): 7.417 -0.205 ----- 1.079 0.643 0.903
RESID 13 (S): 1.841 -0.493 ----- 0.043 -0.857 0.478
RESID 14 (R): -0.795 -0.620 ----- 1.824 -0.879 0.003
RESID 15 (Q): -1.209 -0.081 ----- -0.381 0.301 -0.306
RESID 16 (Q): 1.575 -0.465 ----- 1.272 0.159 -0.879
RESID 17 (L): 0.746 -0.991 ----- 1.886 -0.508 0.284
RESID 18 (E): -2.796 -0.430 ----- 0.363 0.029 -0.132
RESID 19 (I): 2.305 -0.332 ----- -1.286 0.123 -0.627
RESID 20 (L): 5.655 -1.235 ----- 1.918 -1.610 0.283
RESID 21 (E): -1.690 -0.142 ----- -0.508 -0.515 0.278
RESID 22 (T): 2.947 -0.519 ----- 1.548 -1.183 -0.791
RESID 23 (L): 0.774 -0.036 ----- 0.247 -1.295 -0.182
RESID 24 (F): 1.309 0.158 ----- 0.578 0.103 0.521
RESID 25 (N): -1.947 -0.146 ----- 0.252 -0.089 0.048
RESID 26 (E): 1.647 -0.142 ----- 0.112 -0.296 -0.319
RESID 27 (T): 8.280 -0.122 ----- -1.782 0.593 0.544
RESID 28 (Q): 0.459 -0.818 ----- 2.123 -1.638 -0.052
RESID 29 (Y): -5.442 -0.517 ----- 2.143 1.078 -0.077
RESID 30 (P): ----- -0.296 ----- -0.741 0.823 -----
RESID 31 (D): 1.651 -0.613 ----- -0.263 -3.761 0.594
RESID 32 (V): -1.447 -0.523 ----- 0.994 0.143 -0.267
RESID 33 (F): 1.391 -0.127 ----- -0.586 -0.374 -1.509
RESID 34 (A): 3.473 -0.473 ----- 1.104 -0.746 0.149
RESID 35 (R): -2.265 -0.283 ----- 1.525 1.587 0.360
RESID 36 (E): 0.949 -0.302 ----- 0.993 -0.021 -0.041
RESID 37 (R): 0.701 -0.314 ----- 0.826 -0.838 0.134
RESID 38 (V): 0.946 0.043 ----- 0.297 1.140 -0.518
RESID 39 (A): 1.596 -0.246 ----- 1.361 -0.067 0.196
RESID 40 (D): -0.226 -0.446 ----- 1.172 0.125 -0.618
RESID 41 (Q): 1.390 -0.416 ----- 1.471 -0.173 -0.223
RESID 42 (I): -3.722 -0.021 ----- -0.058 -0.172 0.428
RESID 43 (R): 1.029 -0.263 ----- 0.355 -1.484 0.125
RESID 44 (L): 0.442 -0.035 ----- -0.190 2.635 -0.671
RESID 45 (Q): -1.352 -0.183 ----- -0.077 0.328 -0.282
RESID 46 (E): 2.362 -0.497 ----- 2.135 -0.798 0.194
RESID 47 (S): 0.101 -0.557 ----- 1.448 -1.075 0.477
RESID 48 (R): 0.884 -0.230 ----- 0.325 -0.168 -0.752
RESID 49 (I): 0.249 -0.169 ----- 0.186 -0.881 -0.434
RESID 50 (Q): 0.127 0.019 ----- 1.386 0.607 -0.264
RESID 51 (V): 5.995 -0.492 ----- 1.533 0.715 -0.454
RESID 52 (W): 0.634 -0.808 ----- 3.275 -1.393 0.751
RESID 53 (F): -2.826 -0.764 ----- 3.848 0.296 0.244
RESID 54 (K): 2.245 -0.087 ----- 3.433 -0.175 0.399
RESID 55 (N): -0.515 -0.167 ----- -0.891 -0.658 -0.369
RESID 56 (R): 5.359 -0.860 ----- -0.956 -2.555 -0.015
RESID 57 (R): 0.277 0.406 ----- 2.933 2.415 0.780
RESID 58 (A): 1.873 -0.501 ----- 1.613 -1.334 -0.759
RESID 59 (K): -1.159 -0.236 ----- 0.849 0.792 -0.210
RESID 60 (Y): 1.417 0.048 ----- 0.961 1.338 0.013
RESID 61 (R): -1.014 0.096 ----- 1.293 0.314 0.392
RESID 62 (L): -0.694 0.019 ----- -0.552 0.280 0.130
RESID 63 (Q): 2.108 -0.134 ----- -0.887 0.699 -0.414
RESID 64 (E): -1.812 -0.060 ----- -1.731 0.590 0.242
RESID 65 (K): 4.497 -0.103 ----- -1.154 0.515 0.166
RESID 66 (Q): 0.776 -0.182 ----- -1.940 -0.080 0.175
RESID 67 (K): 4.765 -0.491 ----- 1.152 -0.001 -0.257
DATA CS_STAT_INFO N RMS: 3.048 ppm Count: 64 Average Difference: -1.221 +/- 2.815 ppm
DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 66 Average Difference: 0.300 +/- 0.293 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.460 ppm Count: 66 Average Difference: -0.483 +/- 1.389 ppm
DATA CS_STAT_INFO CB RMS: 1.069 ppm Count: 66 Average Difference: 0.096 +/- 1.073 ppm
DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 64 Average Difference: 0.024 +/- 0.455 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.657 -0.423
RESID 2 (P): CA 63.216 63.216 62.623 0.593
RESID 2 (P): CB 32.566 32.566 32.712 -0.146
RESID 3 (R): N 122.101 122.101 117.521 4.580
RESID 3 (R): HA 4.051 4.051 3.927 0.124
RESID 3 (R): CA 56.508 56.508 57.071 -0.563
RESID 3 (R): CB 30.742 30.742 29.980 0.763
RESID 3 (R): H 8.377 8.377 8.786 -0.409
RESID 4 (K): N 123.421 123.421 125.114 -1.693
RESID 4 (K): HA 4.020 4.020 4.156 -0.136
RESID 4 (K): CA 56.582 56.582 57.149 -0.567
RESID 4 (K): CB 33.202 33.202 32.493 0.709
RESID 4 (K): H 8.278 8.278 7.907 0.371
RESID 5 (N): N 120.133 120.133 116.142 3.991
RESID 5 (N): HA 4.420 4.420 4.671 -0.251
RESID 5 (N): CA 53.372 53.372 53.850 -0.478
RESID 5 (N): CB 38.896 38.896 40.010 -1.114
RESID 5 (N): H 8.318 8.318 7.722 0.596
RESID 6 (R): N 121.990 121.990 119.327 2.663
RESID 6 (R): HA 4.039 4.039 4.650 -0.611
RESID 6 (R): CA 56.539 56.539 55.823 0.716
RESID 6 (R): CB 30.729 30.729 32.044 -1.315
RESID 6 (R): H 8.185 8.185 7.864 0.321
RESID 7 (R): N 122.520 122.520 119.394 3.126
RESID 7 (R): HA 4.010 4.010 4.136 -0.126
RESID 7 (R): CA 56.473 56.473 56.904 -0.431
RESID 7 (R): CB 30.901 30.901 29.474 1.427
RESID 7 (R): H 8.237 8.237 8.751 -0.514
RESID 8 (E): N 121.543 121.543 117.753 3.790
RESID 8 (E): HA 4.019 4.019 4.109 -0.090
RESID 8 (E): CA 56.546 56.546 54.107 2.439
RESID 8 (E): CB 30.559 30.559 30.617 -0.058
RESID 8 (E): H 7.971 7.971 8.017 -0.046
RESID 9 (R): N 122.730 122.730 119.257 3.473
RESID 9 (R): HA 4.151 4.151 4.108 0.043
RESID 9 (R): CA 56.395 56.395 57.834 -1.439
RESID 9 (R): CB 30.953 30.953 30.615 0.338
RESID 9 (R): H 8.290 8.290 8.577 -0.287
RESID 10 (T): N 116.410 116.410 107.575 8.835
RESID 10 (T): HA 4.073 4.073 4.380 -0.307
RESID 10 (T): CA 62.073 62.073 60.760 1.313
RESID 10 (T): CB 70.102 70.102 69.136 0.966
RESID 10 (T): H 8.132 8.132 7.282 0.850
RESID 11 (T): N 117.607 117.607 116.196 1.411
RESID 11 (T): HA 4.101 4.101 4.090 0.011
RESID 11 (T): CA 61.581 61.581 64.148 -2.567
RESID 11 (T): CB 70.193 70.193 68.776 1.417
RESID 11 (T): H 7.868 7.868 8.287 -0.419
RESID 12 (Y): N 122.200 122.200 115.229 6.971
RESID 12 (Y): HA 4.598 4.598 4.819 -0.221
RESID 12 (Y): CA 57.101 57.101 55.472 1.629
RESID 12 (Y): CB 40.517 40.517 39.089 1.428
RESID 12 (Y): H 8.053 8.053 7.195 0.858
RESID 13 (S): N 119.084 119.084 119.341 -0.257
RESID 13 (S): HA 4.340 4.340 4.905 -0.565
RESID 13 (S): CA 56.906 56.906 55.920 0.986
RESID 13 (S): CB 65.860 65.860 66.400 -0.540
RESID 13 (S): H 8.976 8.976 8.108 0.868
RESID 14 (R): N 121.463 121.463 119.698 1.765
RESID 14 (R): HA 3.750 3.750 4.332 -0.582
RESID 14 (R): CA 59.978 59.978 58.270 1.708
RESID 14 (R): CB 29.445 29.445 30.093 -0.648
RESID 14 (R): H 8.824 8.824 8.900 -0.076
RESID 15 (Q): N 117.760 117.760 118.777 -1.017
RESID 15 (Q): HA 3.817 3.817 3.942 -0.125
RESID 15 (Q): CA 59.606 59.606 59.599 0.007
RESID 15 (Q): CB 28.230 28.230 27.907 0.323
RESID 15 (Q): H 8.341 8.341 8.591 -0.250
RESID 16 (Q): N 117.933 117.933 116.675 1.258
RESID 16 (Q): HA 3.502 3.502 3.974 -0.472
RESID 16 (Q): CA 59.533 59.533 58.404 1.129
RESID 16 (Q): CB 28.430 28.430 28.616 -0.186
RESID 16 (Q): H 7.487 7.487 8.137 -0.650
RESID 17 (L): N 117.025 117.025 116.075 0.950
RESID 17 (L): HA 3.372 3.372 4.365 -0.993
RESID 17 (L): CA 57.761 57.761 55.825 1.936
RESID 17 (L): CB 41.492 41.492 41.900 -0.408
RESID 17 (L): H 8.070 8.070 7.771 0.299
RESID 18 (E): N 118.469 118.469 121.265 -2.796
RESID 18 (E): HA 3.730 3.730 4.152 -0.422
RESID 18 (E): CA 59.767 59.767 59.369 0.398
RESID 18 (E): CB 29.551 29.551 29.478 0.073
RESID 18 (E): H 7.857 7.857 7.983 -0.126
RESID 19 (I): N 121.154 121.154 118.775 2.379
RESID 19 (I): HA 3.420 3.420 3.741 -0.321
RESID 19 (I): CA 64.537 64.537 65.757 -1.220
RESID 19 (I): CB 37.691 37.691 37.576 0.115
RESID 19 (I): H 7.076 7.076 7.693 -0.617
RESID 20 (L): N 122.911 122.911 117.330 5.581
RESID 20 (L): HA 3.324 3.324 4.576 -1.252
RESID 20 (L): CA 58.717 58.717 56.733 1.984
RESID 20 (L): CB 38.562 38.562 40.147 -1.585
RESID 20 (L): H 7.600 7.600 7.301 0.299
RESID 21 (E): N 118.448 118.448 120.309 -1.861
RESID 21 (E): HA 4.012 4.012 4.110 -0.098
RESID 21 (E): CA 58.928 58.928 59.482 -0.554
RESID 21 (E): CB 29.141 29.141 29.670 -0.529
RESID 21 (E): H 8.354 8.354 8.049 0.305
RESID 22 (T): N 116.336 116.336 113.728 2.608
RESID 22 (T): HA 3.745 3.745 4.290 -0.545
RESID 22 (T): CA 67.433 67.433 66.312 1.121
RESID 22 (T): CB 68.490 68.490 69.322 -0.832
RESID 22 (T): H 7.703 7.703 8.509 -0.806
RESID 23 (L): N 123.532 123.532 122.973 0.559
RESID 23 (L): HA 4.199 4.199 4.141 0.058
RESID 23 (L): CA 58.295 58.295 58.069 0.226
RESID 23 (L): CB 40.837 40.837 42.031 -1.194
RESID 23 (L): H 7.501 7.501 7.673 -0.172
RESID 24 (F): N 120.756 120.756 119.372 1.384
RESID 24 (F): HA 4.435 4.435 4.206 0.229
RESID 24 (F): CA 61.332 61.332 60.948 0.384
RESID 24 (F): CB 38.978 38.978 39.023 -0.045
RESID 24 (F): H 8.708 8.708 8.356 0.352
RESID 25 (N): N 113.604 113.604 115.704 -2.100
RESID 25 (N): HA 4.074 4.074 4.495 -0.421
RESID 25 (N): CA 55.349 55.349 54.808 0.541
RESID 25 (N): CB 38.800 38.800 38.931 -0.131
RESID 25 (N): H 7.827 7.827 7.894 -0.067
RESID 26 (E): N 120.985 120.985 119.664 1.321
RESID 26 (E): HA 3.971 3.971 4.166 -0.195
RESID 26 (E): CA 58.501 58.501 58.295 0.206
RESID 26 (E): CB 30.088 30.088 30.326 -0.238
RESID 26 (E): H 7.532 7.532 8.010 -0.478
RESID 27 (T): N 115.986 115.986 107.125 8.861
RESID 27 (T): HA 4.085 4.085 4.334 -0.249
RESID 27 (T): CA 59.365 59.365 61.101 -1.736
RESID 27 (T): CB 69.151 69.151 69.582 -0.431
RESID 27 (T): H 8.719 8.719 7.882 0.837
RESID 28 (Q): N 122.144 122.144 119.184 2.960
RESID 28 (Q): HA 3.654 3.654 4.393 -0.739
RESID 28 (Q): CA 57.220 57.220 55.379 1.841
RESID 28 (Q): CB 27.060 27.060 28.710 -1.650
RESID 28 (Q): H 7.963 7.963 8.103 -0.140
RESID 29 (Y): N 114.355 114.355 120.561 -6.206
RESID 29 (Y): HA 4.429 4.429 4.825 -0.396
RESID 29 (Y): CA 55.457 55.457 53.343 2.114
RESID 29 (Y): CB 38.997 38.997 37.857 1.140
RESID 29 (Y): H 7.680 7.680 7.732 -0.052
RESID 30 (P): HA 4.074 4.074 4.303 -0.229
RESID 30 (P): CA 62.403 62.403 62.957 -0.554
RESID 30 (P): CB 31.686 31.686 30.854 0.832
RESID 31 (D): N 123.957 123.957 121.776 2.181
RESID 31 (D): HA 4.191 4.191 4.778 -0.587
RESID 31 (D): CA 52.813 52.813 51.745 1.069
RESID 31 (D): CB 41.087 41.087 44.111 -3.024
RESID 31 (D): H 8.496 8.496 7.935 0.561
RESID 32 (V): N 117.950 117.950 118.975 -1.025
RESID 32 (V): HA 3.198 3.198 3.754 -0.556
RESID 32 (V): CA 66.250 66.250 66.184 0.066
RESID 32 (V): CB 31.493 31.493 31.532 -0.039
RESID 32 (V): H 8.162 8.162 8.432 -0.270
RESID 33 (F): N 120.199 120.199 119.531 0.668
RESID 33 (F): HA 4.036 4.036 4.183 -0.147
RESID 33 (F): CA 60.514 60.514 60.490 0.024
RESID 33 (F): CB 37.933 37.933 38.386 -0.453
RESID 33 (F): H 6.841 6.841 8.286 -1.445
RESID 34 (A): N 123.742 123.742 121.801 1.941
RESID 34 (A): HA 3.882 3.882 3.988 -0.106
RESID 34 (A): CA 55.142 55.142 54.194 0.948
RESID 34 (A): CB 18.559 18.559 19.316 -0.757
RESID 34 (A): H 8.139 8.139 8.068 0.071
RESID 35 (R): N 116.197 116.197 118.945 -2.748
RESID 35 (R): HA 3.554 3.554 3.848 -0.294
RESID 35 (R): CA 60.747 60.747 59.281 1.466
RESID 35 (R): CB 31.170 31.170 29.661 1.509
RESID 35 (R): H 8.281 8.281 7.861 0.420
RESID 36 (E): N 119.133 119.133 117.922 1.211
RESID 36 (E): HA 3.697 3.697 4.027 -0.330
RESID 36 (E): CA 59.710 59.710 58.680 1.030
RESID 36 (E): CB 29.450 29.450 29.543 -0.093
RESID 36 (E): H 8.382 8.382 8.315 0.067
RESID 37 (R): N 119.597 119.597 118.899 0.698
RESID 37 (R): HA 3.912 3.912 4.127 -0.215
RESID 37 (R): CA 59.693 59.693 58.764 0.929
RESID 37 (R): CB 30.003 30.003 30.768 -0.765
RESID 37 (R): H 7.707 7.707 7.596 0.111
RESID 38 (V): N 119.099 119.099 118.154 0.945
RESID 38 (V): HA 3.775 3.775 3.695 0.080
RESID 38 (V): CA 65.819 65.819 65.546 0.273
RESID 38 (V): CB 31.643 31.643 30.472 1.171
RESID 38 (V): H 7.630 7.630 8.184 -0.554
RESID 39 (A): N 124.624 124.624 122.982 1.642
RESID 39 (A): HA 3.691 3.691 3.916 -0.225
RESID 39 (A): CA 56.414 56.414 55.013 1.401
RESID 39 (A): CB 18.250 18.250 18.282 -0.032
RESID 39 (A): H 8.196 8.196 7.861 0.335
RESID 40 (D): N 115.786 115.786 115.719 0.067
RESID 40 (D): HA 4.197 4.197 4.610 -0.413
RESID 40 (D): CA 56.815 56.815 56.130 0.685
RESID 40 (D): CB 41.307 41.307 41.211 0.096
RESID 40 (D): H 7.510 7.510 8.145 -0.635
RESID 41 (Q): N 118.952 118.952 118.079 0.873
RESID 41 (Q): HA 3.835 3.835 4.188 -0.353
RESID 41 (Q): CA 59.319 59.319 57.963 1.356
RESID 41 (Q): CB 29.565 29.565 29.380 0.185
RESID 41 (Q): H 7.643 7.643 7.805 -0.162
RESID 42 (I): N 108.381 108.381 112.648 -4.267
RESID 42 (I): HA 4.392 4.392 4.371 0.021
RESID 42 (I): CA 60.792 60.792 60.843 -0.051
RESID 42 (I): CB 38.442 38.442 38.605 -0.163
RESID 42 (I): H 8.076 8.076 7.636 0.440
RESID 43 (R): N 119.055 119.055 117.803 1.252
RESID 43 (R): HA 3.738 3.738 4.006 -0.268
RESID 43 (R): CA 56.823 56.823 56.442 0.381
RESID 43 (R): CB 26.066 26.066 27.731 -1.665
RESID 43 (R): H 7.588 7.588 7.437 0.151
RESID 44 (L): N 119.135 119.135 118.687 0.448
RESID 44 (L): HA 4.568 4.568 4.609 -0.041
RESID 44 (L): CA 52.996 52.996 53.191 -0.195
RESID 44 (L): CB 47.600 47.600 45.202 2.398
RESID 44 (L): H 7.648 7.648 8.309 -0.661
RESID 45 (Q): N 118.784 118.784 120.322 -1.538
RESID 45 (Q): HA 4.065 4.065 4.288 -0.223
RESID 45 (Q): CA 56.327 56.327 56.203 0.124
RESID 45 (Q): CB 29.802 29.802 29.441 0.361
RESID 45 (Q): H 8.107 8.107 8.370 -0.263
RESID 46 (E): N 125.074 125.074 124.605 0.469
RESID 46 (E): HA 3.543 3.543 4.227 -0.684
RESID 46 (E): CA 61.163 61.163 59.253 1.910
RESID 46 (E): CB 28.636 28.636 29.564 -0.928
RESID 46 (E): H 9.097 9.097 8.877 0.220
RESID 47 (S): N 113.706 113.706 114.307 -0.601
RESID 47 (S): HA 3.828 3.828 4.405 -0.577
RESID 47 (S): CA 61.464 61.464 60.286 1.178
RESID 47 (S): CB 61.867 61.867 63.471 -1.604
RESID 47 (S): H 8.533 8.533 7.798 0.735
RESID 48 (R): N 121.795 121.795 121.940 -0.145
RESID 48 (R): HA 4.048 4.048 4.308 -0.260
RESID 48 (R): CA 58.156 58.156 57.727 0.429
RESID 48 (R): CB 29.475 29.475 29.994 -0.519
RESID 48 (R): H 7.153 7.153 7.835 -0.682
RESID 49 (I): N 121.647 121.647 121.299 0.348
RESID 49 (I): HA 3.635 3.635 3.726 -0.091
RESID 49 (I): CA 64.513 64.513 64.651 -0.138
RESID 49 (I): CB 36.823 36.823 37.897 -1.074
RESID 49 (I): H 7.613 7.613 8.436 -0.823
RESID 50 (Q): N 118.579 118.579 118.701 -0.122
RESID 50 (Q): HA 4.133 4.133 4.115 0.018
RESID 50 (Q): CA 60.473 60.473 59.210 1.263
RESID 50 (Q): CB 29.032 29.032 28.626 0.406
RESID 50 (Q): H 8.051 8.051 8.222 -0.171
RESID 51 (V): N 120.580 120.580 115.338 5.242
RESID 51 (V): HA 3.443 3.443 3.968 -0.525
RESID 51 (V): CA 67.087 67.087 65.829 1.258
RESID 51 (V): CB 32.278 32.278 31.704 0.574
RESID 51 (V): H 7.372 7.372 7.739 -0.367
RESID 52 (W): N 121.485 121.485 120.248 1.237
RESID 52 (W): HA 3.774 3.774 4.598 -0.824
RESID 52 (W): CA 63.502 63.502 60.344 3.158
RESID 52 (W): CB 28.388 28.388 29.823 -1.435
RESID 52 (W): H 8.135 8.135 7.401 0.734
RESID 53 (F): N 118.122 118.122 120.998 -2.876
RESID 53 (F): HA 3.421 3.421 4.197 -0.776
RESID 53 (F): CA 63.987 63.987 60.028 3.959
RESID 53 (F): CB 39.352 39.352 38.997 0.355
RESID 53 (F): H 8.764 8.764 8.529 0.235
RESID 54 (K): N 120.838 120.838 118.346 2.492
RESID 54 (K): HA 3.715 3.715 3.861 -0.146
RESID 54 (K): CA 60.677 60.677 57.319 3.358
RESID 54 (K): CB 32.191 32.191 32.419 -0.228
RESID 54 (K): H 7.947 7.947 7.577 0.370
RESID 55 (N): N 118.986 118.986 120.020 -1.034
RESID 55 (N): HA 4.121 4.121 4.248 -0.127
RESID 55 (N): CA 55.695 55.695 56.873 -1.178
RESID 55 (N): CB 37.740 37.740 38.284 -0.544
RESID 55 (N): H 7.953 7.953 8.387 -0.434
RESID 56 (R): N 124.991 124.991 119.934 5.057
RESID 56 (R): HA 3.282 3.282 4.102 -0.820
RESID 56 (R): CA 56.848 56.848 58.044 -1.196
RESID 56 (R): CB 27.672 27.672 30.209 -2.537
RESID 56 (R): H 8.263 8.263 8.249 0.014
RESID 57 (R): N 120.173 120.173 119.961 0.212
RESID 57 (R): HA 3.789 3.789 3.566 0.223
RESID 57 (R): CA 61.179 61.179 58.407 2.772
RESID 57 (R): CB 31.525 31.525 29.339 2.186
RESID 57 (R): H 8.343 8.343 7.620 0.723
RESID 58 (A): N 121.602 121.602 119.694 1.908
RESID 58 (A): HA 3.911 3.911 4.439 -0.528
RESID 58 (A): CA 55.341 55.341 53.736 1.605
RESID 58 (A): CB 17.776 17.776 19.153 -1.377
RESID 58 (A): H 7.179 7.179 8.077 -0.898
RESID 59 (K): N 119.515 119.515 120.738 -1.223
RESID 59 (K): HA 3.730 3.730 3.991 -0.261
RESID 59 (K): CA 59.325 59.325 58.072 1.253
RESID 59 (K): CB 32.573 32.573 31.733 0.840
RESID 59 (K): H 7.463 7.463 7.604 -0.141
RESID 60 (Y): N 120.152 120.152 118.729 1.423
RESID 60 (Y): HA 4.160 4.160 4.034 0.126
RESID 60 (Y): CA 61.014 61.014 60.128 0.886
RESID 60 (Y): CB 38.810 38.810 37.553 1.257
RESID 60 (Y): H 7.874 7.874 7.897 -0.023
RESID 61 (R): N 118.122 118.122 117.342 0.780
RESID 61 (R): HA 3.831 3.831 3.524 0.307
RESID 61 (R): CA 59.199 59.199 57.613 1.586
RESID 61 (R): CB 30.310 30.310 29.745 0.565
RESID 61 (R): H 7.943 7.943 7.574 0.369
RESID 62 (L): N 119.191 119.191 121.953 -2.762
RESID 62 (L): HA 3.930 3.930 3.918 0.012
RESID 62 (L): CA 57.121 57.121 57.689 -0.568
RESID 62 (L): CB 42.109 42.109 41.923 0.186
RESID 62 (L): H 7.407 7.407 7.775 -0.368
RESID 63 (Q): N 118.201 118.201 116.759 1.442
RESID 63 (Q): HA 3.873 3.873 3.881 -0.008
RESID 63 (Q): CA 57.338 57.338 58.738 -1.400
RESID 63 (Q): CB 28.871 28.871 27.924 0.947
RESID 63 (Q): H 7.676 7.676 7.953 -0.277
RESID 64 (E): N 120.152 120.152 118.715 1.437
RESID 64 (E): HA 3.800 3.800 3.954 -0.154
RESID 64 (E): CA 57.503 57.503 58.774 -1.271
RESID 64 (E): CB 30.187 30.187 29.361 0.826
RESID 64 (E): H 7.808 7.808 7.524 0.284
RESID 65 (K): N 120.364 120.364 117.724 2.640
RESID 65 (K): HA 3.986 3.986 4.076 -0.090
RESID 65 (K): CA 56.871 56.871 58.117 -1.246
RESID 65 (K): CB 32.473 32.473 32.402 0.071
RESID 65 (K): H 7.695 7.695 7.518 0.177
RESID 66 (Q): N 120.265 120.265 118.290 1.975
RESID 66 (Q): HA 4.028 4.028 4.104 -0.076
RESID 66 (Q): CA 55.796 55.796 58.179 -2.383
RESID 66 (Q): CB 29.299 29.299 29.461 -0.162
RESID 66 (Q): H 7.906 7.906 7.691 0.215
RESID 67 (K): N 124.357 124.357 119.239 5.118
RESID 67 (K): HA 4.316 4.316 4.684 -0.368
RESID 67 (K): CA 54.596 54.596 53.655 0.941
RESID 67 (K): CB 32.457 32.457 32.371 0.086
RESID 67 (K): H 7.963 7.963 7.578 0.385
N HA C CA CB H
RESID 3 (R): 4.580 0.124 ----- -0.563 0.763 -0.409
RESID 4 (K): -1.693 -0.136 ----- -0.567 0.709 0.371
RESID 5 (N): 3.991 -0.251 ----- -0.478 -1.114 0.596
RESID 6 (R): 2.663 -0.611 ----- 0.716 -1.315 0.321
RESID 7 (R): 3.126 -0.126 ----- -0.431 1.427 -0.514
RESID 8 (E): 3.790 -0.090 ----- 2.439 -0.058 -0.046
RESID 9 (R): 3.473 0.043 ----- -1.439 0.338 -0.287
RESID 10 (T): 8.835 -0.307 ----- 1.313 0.966 0.850
RESID 11 (T): 1.411 0.011 ----- -2.567 1.417 -0.419
RESID 12 (Y): 6.971 -0.221 ----- 1.629 1.428 0.858
RESID 13 (S): -0.257 -0.565 ----- 0.986 -0.540 0.868
RESID 14 (R): 1.765 -0.582 ----- 1.708 -0.648 -0.076
RESID 15 (Q): -1.017 -0.125 ----- 0.007 0.323 -0.250
RESID 16 (Q): 1.258 -0.472 ----- 1.129 -0.186 -0.650
RESID 17 (L): 0.950 -0.993 ----- 1.936 -0.408 0.299
RESID 18 (E): -2.796 -0.422 ----- 0.398 0.073 -0.126
RESID 19 (I): 2.379 -0.321 ----- -1.220 0.115 -0.617
RESID 20 (L): 5.581 -1.252 ----- 1.984 -1.585 0.299
RESID 21 (E): -1.861 -0.098 ----- -0.554 -0.529 0.305
RESID 22 (T): 2.608 -0.545 ----- 1.121 -0.832 -0.806
RESID 23 (L): 0.559 0.058 ----- 0.226 -1.194 -0.172
RESID 24 (F): 1.384 0.229 ----- 0.384 -0.045 0.352
RESID 25 (N): -2.100 -0.421 ----- 0.541 -0.131 -0.067
RESID 26 (E): 1.321 -0.195 ----- 0.206 -0.238 -0.478
RESID 27 (T): 8.861 -0.249 ----- -1.736 -0.431 0.837
RESID 28 (Q): 2.960 -0.739 ----- 1.841 -1.650 -0.140
RESID 29 (Y): -6.206 -0.396 ----- 2.114 1.140 -0.052
RESID 30 (P): ----- -0.229 ----- -0.554 0.832 -----
RESID 31 (D): 2.181 -0.587 ----- 1.069 -3.024 0.561
RESID 32 (V): -1.025 -0.556 ----- 0.066 -0.039 -0.270
RESID 33 (F): 0.668 -0.147 ----- 0.024 -0.453 -1.445
RESID 34 (A): 1.941 -0.106 ----- 0.948 -0.757 0.071
RESID 35 (R): -2.748 -0.294 ----- 1.466 1.509 0.420
RESID 36 (E): 1.211 -0.330 ----- 1.030 -0.093 0.067
RESID 37 (R): 0.698 -0.215 ----- 0.929 -0.765 0.111
RESID 38 (V): 0.945 0.080 ----- 0.273 1.171 -0.554
RESID 39 (A): 1.642 -0.225 ----- 1.401 -0.032 0.335
RESID 40 (D): 0.067 -0.413 ----- 0.685 0.096 -0.635
RESID 41 (Q): 0.873 -0.353 ----- 1.356 0.185 -0.162
RESID 42 (I): -4.267 0.021 ----- -0.051 -0.163 0.440
RESID 43 (R): 1.252 -0.268 ----- 0.381 -1.665 0.151
RESID 44 (L): 0.448 -0.041 ----- -0.195 2.398 -0.661
RESID 45 (Q): -1.538 -0.223 ----- 0.124 0.361 -0.263
RESID 46 (E): 0.469 -0.684 ----- 1.910 -0.928 0.220
RESID 47 (S): -0.601 -0.577 ----- 1.178 -1.604 0.735
RESID 48 (R): -0.145 -0.260 ----- 0.429 -0.519 -0.682
RESID 49 (I): 0.348 -0.091 ----- -0.138 -1.074 -0.823
RESID 50 (Q): -0.122 0.018 ----- 1.263 0.406 -0.171
RESID 51 (V): 5.242 -0.525 ----- 1.258 0.574 -0.367
RESID 52 (W): 1.237 -0.824 ----- 3.158 -1.435 0.734
RESID 53 (F): -2.876 -0.776 ----- 3.959 0.355 0.235
RESID 54 (K): 2.492 -0.146 ----- 3.358 -0.228 0.370
RESID 55 (N): -1.034 -0.127 ----- -1.178 -0.544 -0.434
RESID 56 (R): 5.057 -0.820 ----- -1.196 -2.537 0.014
RESID 57 (R): 0.212 0.223 ----- 2.772 2.186 0.723
RESID 58 (A): 1.908 -0.528 ----- 1.605 -1.377 -0.898
RESID 59 (K): -1.223 -0.261 ----- 1.253 0.840 -0.141
RESID 60 (Y): 1.423 0.126 ----- 0.886 1.257 -0.023
RESID 61 (R): 0.780 0.307 ----- 1.586 0.565 0.369
RESID 62 (L): -2.762 0.012 ----- -0.568 0.186 -0.368
RESID 63 (Q): 1.442 -0.008 ----- -1.400 0.947 -0.277
RESID 64 (E): 1.437 -0.154 ----- -1.271 0.826 0.284
RESID 65 (K): 2.640 -0.090 ----- -1.246 0.071 0.177
RESID 66 (Q): 1.975 -0.076 ----- -2.383 -0.162 0.215
RESID 67 (K): 5.118 -0.368 ----- 0.941 0.086 0.385
DATA CS_STAT_INFO N RMS: 3.014 ppm Count: 64 Average Difference: -1.217 +/- 2.779 ppm
DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 66 Average Difference: 0.282 +/- 0.302 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.428 ppm Count: 66 Average Difference: -0.558 +/- 1.325 ppm
DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 66 Average Difference: 0.074 +/- 1.037 ppm
DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 64 Average Difference: 0.011 +/- 0.496 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.396 -0.162
RESID 2 (P): CA 63.216 63.216 63.086 0.130
RESID 2 (P): CB 32.566 32.566 29.911 2.655
RESID 3 (R): N 122.101 122.101 118.585 3.516
RESID 3 (R): HA 4.051 4.051 4.331 -0.280
RESID 3 (R): CA 56.508 56.508 55.700 0.808
RESID 3 (R): CB 30.742 30.742 31.896 -1.154
RESID 3 (R): H 8.377 8.377 8.189 0.188
RESID 4 (K): N 123.421 123.421 122.501 0.920
RESID 4 (K): HA 4.020 4.020 4.524 -0.504
RESID 4 (K): CA 56.582 56.582 56.927 -0.345
RESID 4 (K): CB 33.202 33.202 33.422 -0.220
RESID 4 (K): H 8.278 8.278 8.696 -0.418
RESID 5 (N): N 120.133 120.133 115.817 4.316
RESID 5 (N): HA 4.420 4.420 4.894 -0.474
RESID 5 (N): CA 53.372 53.372 54.115 -0.743
RESID 5 (N): CB 38.896 38.896 39.675 -0.779
RESID 5 (N): H 8.318 8.318 8.806 -0.488
RESID 6 (R): N 121.990 121.990 118.495 3.495
RESID 6 (R): HA 4.039 4.039 4.463 -0.424
RESID 6 (R): CA 56.539 56.539 55.331 1.208
RESID 6 (R): CB 30.729 30.729 30.766 -0.037
RESID 6 (R): H 8.185 8.185 7.973 0.212
RESID 7 (R): N 122.520 122.520 119.467 3.053
RESID 7 (R): HA 4.010 4.010 4.098 -0.088
RESID 7 (R): CA 56.473 56.473 56.576 -0.103
RESID 7 (R): CB 30.901 30.901 29.395 1.506
RESID 7 (R): H 8.237 8.237 8.571 -0.334
RESID 8 (E): N 121.543 121.543 120.552 0.991
RESID 8 (E): HA 4.019 4.019 4.223 -0.204
RESID 8 (E): CA 56.546 56.546 54.242 2.304
RESID 8 (E): CB 30.559 30.559 31.361 -0.802
RESID 8 (E): H 7.971 7.971 8.104 -0.133
RESID 9 (R): N 122.730 122.730 120.897 1.833
RESID 9 (R): HA 4.151 4.151 4.096 0.055
RESID 9 (R): CA 56.395 56.395 58.644 -2.249
RESID 9 (R): CB 30.953 30.953 30.344 0.609
RESID 9 (R): H 8.290 8.290 8.642 -0.352
RESID 10 (T): N 116.410 116.410 106.321 10.089
RESID 10 (T): HA 4.073 4.073 4.323 -0.250
RESID 10 (T): CA 62.073 62.073 61.234 0.839
RESID 10 (T): CB 70.102 70.102 69.900 0.202
RESID 10 (T): H 8.132 8.132 7.284 0.848
RESID 11 (T): N 117.607 117.607 114.303 3.304
RESID 11 (T): HA 4.101 4.101 4.151 -0.050
RESID 11 (T): CA 61.581 61.581 64.129 -2.548
RESID 11 (T): CB 70.193 70.193 68.873 1.320
RESID 11 (T): H 7.868 7.868 8.284 -0.416
RESID 12 (Y): N 122.200 122.200 116.224 5.976
RESID 12 (Y): HA 4.598 4.598 4.907 -0.309
RESID 12 (Y): CA 57.101 57.101 55.612 1.489
RESID 12 (Y): CB 40.517 40.517 39.633 0.884
RESID 12 (Y): H 8.053 8.053 6.931 1.122
RESID 13 (S): N 119.084 119.084 118.414 0.670
RESID 13 (S): HA 4.340 4.340 4.866 -0.526
RESID 13 (S): CA 56.906 56.906 56.744 0.162
RESID 13 (S): CB 65.860 65.860 65.556 0.304
RESID 13 (S): H 8.976 8.976 8.413 0.563
RESID 14 (R): N 121.463 121.463 122.940 -1.477
RESID 14 (R): HA 3.750 3.750 4.314 -0.564
RESID 14 (R): CA 59.978 59.978 57.783 2.195
RESID 14 (R): CB 29.445 29.445 30.199 -0.754
RESID 14 (R): H 8.824 8.824 8.822 0.002
RESID 15 (Q): N 117.760 117.760 119.349 -1.589
RESID 15 (Q): HA 3.817 3.817 4.135 -0.318
RESID 15 (Q): CA 59.606 59.606 59.305 0.301
RESID 15 (Q): CB 28.230 28.230 28.122 0.108
RESID 15 (Q): H 8.341 8.341 7.707 0.634
RESID 16 (Q): N 117.933 117.933 115.995 1.938
RESID 16 (Q): HA 3.502 3.502 4.044 -0.542
RESID 16 (Q): CA 59.533 59.533 58.327 1.206
RESID 16 (Q): CB 28.430 28.430 28.327 0.103
RESID 16 (Q): H 7.487 7.487 8.375 -0.888
RESID 17 (L): N 117.025 117.025 116.341 0.684
RESID 17 (L): HA 3.372 3.372 4.344 -0.972
RESID 17 (L): CA 57.761 57.761 55.630 2.131
RESID 17 (L): CB 41.492 41.492 42.045 -0.553
RESID 17 (L): H 8.070 8.070 7.813 0.257
RESID 18 (E): N 118.469 118.469 121.441 -2.972
RESID 18 (E): HA 3.730 3.730 4.135 -0.405
RESID 18 (E): CA 59.767 59.767 59.548 0.219
RESID 18 (E): CB 29.551 29.551 29.746 -0.195
RESID 18 (E): H 7.857 7.857 7.965 -0.108
RESID 19 (I): N 121.154 121.154 118.863 2.291
RESID 19 (I): HA 3.420 3.420 3.756 -0.336
RESID 19 (I): CA 64.537 64.537 65.851 -1.314
RESID 19 (I): CB 37.691 37.691 37.618 0.073
RESID 19 (I): H 7.076 7.076 7.719 -0.643
RESID 20 (L): N 122.911 122.911 117.617 5.294
RESID 20 (L): HA 3.324 3.324 4.592 -1.268
RESID 20 (L): CA 58.717 58.717 56.598 2.119
RESID 20 (L): CB 38.562 38.562 40.312 -1.750
RESID 20 (L): H 7.600 7.600 7.368 0.232
RESID 21 (E): N 118.448 118.448 119.845 -1.397
RESID 21 (E): HA 4.012 4.012 4.121 -0.109
RESID 21 (E): CA 58.928 58.928 59.476 -0.548
RESID 21 (E): CB 29.141 29.141 29.900 -0.759
RESID 21 (E): H 8.354 8.354 8.070 0.284
RESID 22 (T): N 116.336 116.336 113.184 3.152
RESID 22 (T): HA 3.745 3.745 4.326 -0.581
RESID 22 (T): CA 67.433 67.433 65.921 1.512
RESID 22 (T): CB 68.490 68.490 69.538 -1.048
RESID 22 (T): H 7.703 7.703 8.512 -0.809
RESID 23 (L): N 123.532 123.532 123.236 0.296
RESID 23 (L): HA 4.199 4.199 4.154 0.045
RESID 23 (L): CA 58.295 58.295 58.194 0.101
RESID 23 (L): CB 40.837 40.837 42.002 -1.165
RESID 23 (L): H 7.501 7.501 7.676 -0.175
RESID 24 (F): N 120.756 120.756 118.847 1.909
RESID 24 (F): HA 4.435 4.435 4.251 0.184
RESID 24 (F): CA 61.332 61.332 60.900 0.432
RESID 24 (F): CB 38.978 38.978 38.964 0.014
RESID 24 (F): H 8.708 8.708 8.322 0.386
RESID 25 (N): N 113.604 113.604 116.071 -2.467
RESID 25 (N): HA 4.074 4.074 4.371 -0.297
RESID 25 (N): CA 55.349 55.349 55.049 0.300
RESID 25 (N): CB 38.800 38.800 39.045 -0.245
RESID 25 (N): H 7.827 7.827 7.838 -0.011
RESID 26 (E): N 120.985 120.985 120.110 0.875
RESID 26 (E): HA 3.971 3.971 4.147 -0.176
RESID 26 (E): CA 58.501 58.501 58.405 0.096
RESID 26 (E): CB 30.088 30.088 30.342 -0.254
RESID 26 (E): H 7.532 7.532 8.110 -0.578
RESID 27 (T): N 115.986 115.986 106.814 9.172
RESID 27 (T): HA 4.085 4.085 4.518 -0.433
RESID 27 (T): CA 59.365 59.365 61.657 -2.292
RESID 27 (T): CB 69.151 69.151 69.946 -0.795
RESID 27 (T): H 8.719 8.719 7.866 0.853
RESID 28 (Q): N 122.144 122.144 119.919 2.225
RESID 28 (Q): HA 3.654 3.654 4.583 -0.929
RESID 28 (Q): CA 57.220 57.220 55.576 1.644
RESID 28 (Q): CB 27.060 27.060 29.054 -1.994
RESID 28 (Q): H 7.963 7.963 8.744 -0.781
RESID 29 (Y): N 114.355 114.355 121.131 -6.776
RESID 29 (Y): HA 4.429 4.429 4.827 -0.398
RESID 29 (Y): CA 55.457 55.457 54.254 1.203
RESID 29 (Y): CB 38.997 38.997 38.452 0.545
RESID 29 (Y): H 7.680 7.680 8.080 -0.400
RESID 30 (P): HA 4.074 4.074 4.373 -0.299
RESID 30 (P): CA 62.403 62.403 63.068 -0.665
RESID 30 (P): CB 31.686 31.686 30.928 0.758
RESID 31 (D): N 123.957 123.957 122.043 1.914
RESID 31 (D): HA 4.191 4.191 4.820 -0.629
RESID 31 (D): CA 52.813 52.813 52.435 0.378
RESID 31 (D): CB 41.087 41.087 44.284 -3.197
RESID 31 (D): H 8.496 8.496 7.869 0.627
RESID 32 (V): N 117.950 117.950 118.878 -0.928
RESID 32 (V): HA 3.198 3.198 3.768 -0.570
RESID 32 (V): CA 66.250 66.250 64.759 1.491
RESID 32 (V): CB 31.493 31.493 31.555 -0.062
RESID 32 (V): H 8.162 8.162 8.400 -0.238
RESID 33 (F): N 120.199 120.199 118.415 1.784
RESID 33 (F): HA 4.036 4.036 4.145 -0.109
RESID 33 (F): CA 60.514 60.514 61.323 -0.809
RESID 33 (F): CB 37.933 37.933 38.489 -0.556
RESID 33 (F): H 6.841 6.841 8.212 -1.371
RESID 34 (A): N 123.742 123.742 121.499 2.243
RESID 34 (A): HA 3.882 3.882 4.035 -0.153
RESID 34 (A): CA 55.142 55.142 54.089 1.053
RESID 34 (A): CB 18.559 18.559 19.378 -0.819
RESID 34 (A): H 8.139 8.139 8.005 0.134
RESID 35 (R): N 116.197 116.197 118.334 -2.137
RESID 35 (R): HA 3.554 3.554 3.790 -0.236
RESID 35 (R): CA 60.747 60.747 59.202 1.546
RESID 35 (R): CB 31.170 31.170 29.547 1.623
RESID 35 (R): H 8.281 8.281 7.883 0.398
RESID 36 (E): N 119.133 119.133 118.209 0.924
RESID 36 (E): HA 3.697 3.697 3.984 -0.287
RESID 36 (E): CA 59.710 59.710 58.775 0.935
RESID 36 (E): CB 29.450 29.450 29.439 0.011
RESID 36 (E): H 8.382 8.382 8.339 0.043
RESID 37 (R): N 119.597 119.597 118.829 0.768
RESID 37 (R): HA 3.912 3.912 4.182 -0.270
RESID 37 (R): CA 59.693 59.693 58.970 0.723
RESID 37 (R): CB 30.003 30.003 30.591 -0.588
RESID 37 (R): H 7.707 7.707 7.579 0.128
RESID 38 (V): N 119.099 119.099 118.288 0.811
RESID 38 (V): HA 3.775 3.775 3.691 0.084
RESID 38 (V): CA 65.819 65.819 65.710 0.109
RESID 38 (V): CB 31.643 31.643 30.797 0.846
RESID 38 (V): H 7.630 7.630 8.040 -0.410
RESID 39 (A): N 124.624 124.624 122.117 2.507
RESID 39 (A): HA 3.691 3.691 3.995 -0.304
RESID 39 (A): CA 56.414 56.414 55.012 1.402
RESID 39 (A): CB 18.250 18.250 18.184 0.066
RESID 39 (A): H 8.196 8.196 7.921 0.275
RESID 40 (D): N 115.786 115.786 115.402 0.384
RESID 40 (D): HA 4.197 4.197 4.624 -0.427
RESID 40 (D): CA 56.815 56.815 55.715 1.101
RESID 40 (D): CB 41.307 41.307 41.150 0.157
RESID 40 (D): H 7.510 7.510 8.141 -0.631
RESID 41 (Q): N 118.952 118.952 118.067 0.885
RESID 41 (Q): HA 3.835 3.835 4.228 -0.393
RESID 41 (Q): CA 59.319 59.319 57.964 1.355
RESID 41 (Q): CB 29.565 29.565 29.550 0.015
RESID 41 (Q): H 7.643 7.643 7.843 -0.200
RESID 42 (I): N 108.381 108.381 111.913 -3.532
RESID 42 (I): HA 4.392 4.392 4.460 -0.068
RESID 42 (I): CA 60.792 60.792 61.078 -0.285
RESID 42 (I): CB 38.442 38.442 38.735 -0.293
RESID 42 (I): H 8.076 8.076 7.563 0.513
RESID 43 (R): N 119.055 119.055 118.124 0.931
RESID 43 (R): HA 3.738 3.738 4.057 -0.319
RESID 43 (R): CA 56.823 56.823 56.506 0.317
RESID 43 (R): CB 26.066 26.066 27.844 -1.778
RESID 43 (R): H 7.588 7.588 7.495 0.093
RESID 44 (L): N 119.135 119.135 119.016 0.119
RESID 44 (L): HA 4.568 4.568 4.694 -0.126
RESID 44 (L): CA 52.996 52.996 53.386 -0.390
RESID 44 (L): CB 47.600 47.600 45.445 2.155
RESID 44 (L): H 7.648 7.648 8.426 -0.778
RESID 45 (Q): N 118.784 118.784 120.104 -1.320
RESID 45 (Q): HA 4.065 4.065 4.270 -0.205
RESID 45 (Q): CA 56.327 56.327 56.512 -0.185
RESID 45 (Q): CB 29.802 29.802 29.406 0.396
RESID 45 (Q): H 8.107 8.107 8.429 -0.322
RESID 46 (E): N 125.074 125.074 121.722 3.352
RESID 46 (E): HA 3.543 3.543 4.098 -0.555
RESID 46 (E): CA 61.163 61.163 59.141 2.022
RESID 46 (E): CB 28.636 28.636 29.359 -0.723
RESID 46 (E): H 9.097 9.097 8.849 0.248
RESID 47 (S): N 113.706 113.706 113.401 0.305
RESID 47 (S): HA 3.828 3.828 4.275 -0.447
RESID 47 (S): CA 61.464 61.464 59.877 1.587
RESID 47 (S): CB 61.867 61.867 63.370 -1.503
RESID 47 (S): H 8.533 8.533 7.928 0.605
RESID 48 (R): N 121.795 121.795 120.987 0.808
RESID 48 (R): HA 4.048 4.048 4.086 -0.038
RESID 48 (R): CA 58.156 58.156 58.519 -0.363
RESID 48 (R): CB 29.475 29.475 30.187 -0.712
RESID 48 (R): H 7.153 7.153 7.970 -0.817
RESID 49 (I): N 121.647 121.647 120.746 0.901
RESID 49 (I): HA 3.635 3.635 3.871 -0.236
RESID 49 (I): CA 64.513 64.513 64.218 0.295
RESID 49 (I): CB 36.823 36.823 37.910 -1.087
RESID 49 (I): H 7.613 7.613 7.847 -0.234
RESID 50 (Q): N 118.579 118.579 118.134 0.445
RESID 50 (Q): HA 4.133 4.133 4.121 0.012
RESID 50 (Q): CA 60.473 60.473 58.600 1.873
RESID 50 (Q): CB 29.032 29.032 28.537 0.495
RESID 50 (Q): H 8.051 8.051 7.800 0.251
RESID 51 (V): N 120.580 120.580 113.924 6.656
RESID 51 (V): HA 3.443 3.443 3.888 -0.445
RESID 51 (V): CA 67.087 67.087 65.124 1.963
RESID 51 (V): CB 32.278 32.278 31.431 0.847
RESID 51 (V): H 7.372 7.372 7.759 -0.387
RESID 52 (W): N 121.485 121.485 119.705 1.780
RESID 52 (W): HA 3.774 3.774 4.550 -0.776
RESID 52 (W): CA 63.502 63.502 58.055 5.447
RESID 52 (W): CB 28.388 28.388 29.700 -1.312
RESID 52 (W): H 8.135 8.135 6.932 1.203
RESID 53 (F): N 118.122 118.122 121.258 -3.136
RESID 53 (F): HA 3.421 3.421 4.191 -0.770
RESID 53 (F): CA 63.987 63.987 59.888 4.099
RESID 53 (F): CB 39.352 39.352 38.974 0.378
RESID 53 (F): H 8.764 8.764 8.408 0.356
RESID 54 (K): N 120.838 120.838 118.229 2.609
RESID 54 (K): HA 3.715 3.715 3.853 -0.138
RESID 54 (K): CA 60.677 60.677 57.280 3.397
RESID 54 (K): CB 32.191 32.191 32.459 -0.268
RESID 54 (K): H 7.947 7.947 7.634 0.313
RESID 55 (N): N 118.986 118.986 119.697 -0.711
RESID 55 (N): HA 4.121 4.121 4.429 -0.308
RESID 55 (N): CA 55.695 55.695 56.659 -0.964
RESID 55 (N): CB 37.740 37.740 38.327 -0.587
RESID 55 (N): H 7.953 7.953 8.504 -0.551
RESID 56 (R): N 124.991 124.991 119.691 5.300
RESID 56 (R): HA 3.282 3.282 4.129 -0.847
RESID 56 (R): CA 56.848 56.848 57.884 -1.036
RESID 56 (R): CB 27.672 27.672 30.259 -2.587
RESID 56 (R): H 8.263 8.263 8.147 0.116
RESID 57 (R): N 120.173 120.173 119.905 0.268
RESID 57 (R): HA 3.789 3.789 3.484 0.305
RESID 57 (R): CA 61.179 61.179 58.304 2.875
RESID 57 (R): CB 31.525 31.525 29.263 2.262
RESID 57 (R): H 8.343 8.343 7.646 0.697
RESID 58 (A): N 121.602 121.602 119.708 1.894
RESID 58 (A): HA 3.911 3.911 4.438 -0.527
RESID 58 (A): CA 55.341 55.341 53.753 1.588
RESID 58 (A): CB 17.776 17.776 19.133 -1.357
RESID 58 (A): H 7.179 7.179 8.085 -0.906
RESID 59 (K): N 119.515 119.515 120.762 -1.247
RESID 59 (K): HA 3.730 3.730 3.993 -0.263
RESID 59 (K): CA 59.325 59.325 58.257 1.068
RESID 59 (K): CB 32.573 32.573 31.726 0.847
RESID 59 (K): H 7.463 7.463 7.651 -0.188
RESID 60 (Y): N 120.152 120.152 118.688 1.464
RESID 60 (Y): HA 4.160 4.160 4.095 0.065
RESID 60 (Y): CA 61.014 61.014 59.967 1.047
RESID 60 (Y): CB 38.810 38.810 37.380 1.430
RESID 60 (Y): H 7.874 7.874 7.792 0.082
RESID 61 (R): N 118.122 118.122 118.320 -0.198
RESID 61 (R): HA 3.831 3.831 3.589 0.242
RESID 61 (R): CA 59.199 59.199 58.021 1.178
RESID 61 (R): CB 30.310 30.310 30.182 0.128
RESID 61 (R): H 7.943 7.943 7.462 0.481
RESID 62 (L): N 119.191 119.191 120.284 -1.093
RESID 62 (L): HA 3.930 3.930 3.989 -0.059
RESID 62 (L): CA 57.121 57.121 57.857 -0.736
RESID 62 (L): CB 42.109 42.109 41.564 0.545
RESID 62 (L): H 7.407 7.407 7.534 -0.127
RESID 63 (Q): N 118.201 118.201 116.608 1.593
RESID 63 (Q): HA 3.873 3.873 4.025 -0.152
RESID 63 (Q): CA 57.338 57.338 58.451 -1.113
RESID 63 (Q): CB 28.871 28.871 27.945 0.926
RESID 63 (Q): H 7.676 7.676 8.005 -0.329
RESID 64 (E): N 120.152 120.152 119.557 0.595
RESID 64 (E): HA 3.800 3.800 4.016 -0.216
RESID 64 (E): CA 57.503 57.503 58.775 -1.272
RESID 64 (E): CB 30.187 30.187 29.406 0.781
RESID 64 (E): H 7.808 7.808 7.605 0.203
RESID 65 (K): N 120.364 120.364 114.374 5.990
RESID 65 (K): HA 3.986 3.986 4.338 -0.352
RESID 65 (K): CA 56.871 56.871 56.592 0.279
RESID 65 (K): CB 32.473 32.473 32.961 -0.488
RESID 65 (K): H 7.695 7.695 7.642 0.053
RESID 66 (Q): N 120.265 120.265 120.726 -0.461
RESID 66 (Q): HA 4.028 4.028 4.266 -0.238
RESID 66 (Q): CA 55.796 55.796 57.075 -1.280
RESID 66 (Q): CB 29.299 29.299 29.580 -0.281
RESID 66 (Q): H 7.906 7.906 7.831 0.075
RESID 67 (K): N 124.357 124.357 120.443 3.914
RESID 67 (K): HA 4.316 4.316 4.409 -0.093
RESID 67 (K): CA 54.596 54.596 54.918 -0.322
RESID 67 (K): CB 32.457 32.457 32.336 0.121
RESID 67 (K): H 7.963 7.963 7.809 0.154
N HA C CA CB H
RESID 3 (R): 3.516 -0.280 ----- 0.808 -1.154 0.188
RESID 4 (K): 0.920 -0.504 ----- -0.345 -0.220 -0.418
RESID 5 (N): 4.316 -0.474 ----- -0.743 -0.779 -0.488
RESID 6 (R): 3.495 -0.424 ----- 1.208 -0.037 0.212
RESID 7 (R): 3.053 -0.088 ----- -0.103 1.506 -0.334
RESID 8 (E): 0.991 -0.204 ----- 2.304 -0.802 -0.133
RESID 9 (R): 1.833 0.055 ----- -2.249 0.609 -0.352
RESID 10 (T): 10.089 -0.250 ----- 0.839 0.202 0.848
RESID 11 (T): 3.304 -0.050 ----- -2.548 1.320 -0.416
RESID 12 (Y): 5.976 -0.309 ----- 1.489 0.884 1.122
RESID 13 (S): 0.670 -0.526 ----- 0.162 0.304 0.563
RESID 14 (R): -1.477 -0.564 ----- 2.195 -0.754 0.002
RESID 15 (Q): -1.589 -0.318 ----- 0.301 0.108 0.634
RESID 16 (Q): 1.938 -0.542 ----- 1.206 0.103 -0.888
RESID 17 (L): 0.684 -0.972 ----- 2.131 -0.553 0.257
RESID 18 (E): -2.972 -0.405 ----- 0.219 -0.195 -0.108
RESID 19 (I): 2.291 -0.336 ----- -1.314 0.073 -0.643
RESID 20 (L): 5.294 -1.268 ----- 2.119 -1.750 0.232
RESID 21 (E): -1.397 -0.109 ----- -0.548 -0.759 0.284
RESID 22 (T): 3.152 -0.581 ----- 1.512 -1.048 -0.809
RESID 23 (L): 0.296 0.045 ----- 0.101 -1.165 -0.175
RESID 24 (F): 1.909 0.184 ----- 0.432 0.014 0.386
RESID 25 (N): -2.467 -0.297 ----- 0.300 -0.245 -0.011
RESID 26 (E): 0.875 -0.176 ----- 0.096 -0.254 -0.578
RESID 27 (T): 9.172 -0.433 ----- -2.292 -0.795 0.853
RESID 28 (Q): 2.225 -0.929 ----- 1.644 -1.994 -0.781
RESID 29 (Y): -6.776 -0.398 ----- 1.203 0.545 -0.400
RESID 30 (P): ----- -0.299 ----- -0.665 0.758 -----
RESID 31 (D): 1.914 -0.629 ----- 0.378 -3.197 0.627
RESID 32 (V): -0.928 -0.570 ----- 1.491 -0.062 -0.238
RESID 33 (F): 1.784 -0.109 ----- -0.809 -0.556 -1.371
RESID 34 (A): 2.243 -0.153 ----- 1.053 -0.819 0.134
RESID 35 (R): -2.137 -0.236 ----- 1.546 1.623 0.398
RESID 36 (E): 0.924 -0.287 ----- 0.935 0.011 0.043
RESID 37 (R): 0.768 -0.270 ----- 0.723 -0.588 0.128
RESID 38 (V): 0.811 0.084 ----- 0.109 0.846 -0.410
RESID 39 (A): 2.507 -0.304 ----- 1.402 0.066 0.275
RESID 40 (D): 0.384 -0.427 ----- 1.101 0.157 -0.631
RESID 41 (Q): 0.885 -0.393 ----- 1.355 0.015 -0.200
RESID 42 (I): -3.532 -0.068 ----- -0.285 -0.293 0.513
RESID 43 (R): 0.931 -0.319 ----- 0.317 -1.778 0.093
RESID 44 (L): 0.119 -0.126 ----- -0.390 2.155 -0.778
RESID 45 (Q): -1.320 -0.205 ----- -0.185 0.396 -0.322
RESID 46 (E): 3.352 -0.555 ----- 2.022 -0.723 0.248
RESID 47 (S): 0.305 -0.447 ----- 1.587 -1.503 0.605
RESID 48 (R): 0.808 -0.038 ----- -0.363 -0.712 -0.817
RESID 49 (I): 0.901 -0.236 ----- 0.295 -1.087 -0.234
RESID 50 (Q): 0.445 0.012 ----- 1.873 0.495 0.251
RESID 51 (V): 6.656 -0.445 ----- 1.963 0.847 -0.387
RESID 52 (W): 1.780 -0.776 ----- 5.447 -1.312 1.203
RESID 53 (F): -3.136 -0.770 ----- 4.099 0.378 0.356
RESID 54 (K): 2.609 -0.138 ----- 3.397 -0.268 0.313
RESID 55 (N): -0.711 -0.308 ----- -0.964 -0.587 -0.551
RESID 56 (R): 5.300 -0.847 ----- -1.036 -2.587 0.116
RESID 57 (R): 0.268 0.305 ----- 2.875 2.262 0.697
RESID 58 (A): 1.894 -0.527 ----- 1.588 -1.357 -0.906
RESID 59 (K): -1.247 -0.263 ----- 1.068 0.847 -0.188
RESID 60 (Y): 1.464 0.065 ----- 1.047 1.430 0.082
RESID 61 (R): -0.198 0.242 ----- 1.178 0.128 0.481
RESID 62 (L): -1.093 -0.059 ----- -0.736 0.545 -0.127
RESID 63 (Q): 1.593 -0.152 ----- -1.113 0.926 -0.329
RESID 64 (E): 0.595 -0.216 ----- -1.272 0.781 0.203
RESID 65 (K): 5.990 -0.352 ----- 0.279 -0.488 0.053
RESID 66 (Q): -0.461 -0.238 ----- -1.280 -0.281 0.075
RESID 67 (K): 3.914 -0.093 ----- -0.322 0.121 0.154
DATA CS_STAT_INFO N RMS: 3.126 ppm Count: 64 Average Difference: -1.339 +/- 2.847 ppm
DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 66 Average Difference: 0.310 +/- 0.288 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.555 ppm Count: 66 Average Difference: -0.605 +/- 1.444 ppm
DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 66 Average Difference: 0.115 +/- 1.081 ppm
DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 64 Average Difference: 0.022 +/- 0.519 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.826 -0.592
RESID 2 (P): CA 63.216 63.216 62.680 0.536
RESID 2 (P): CB 32.566 32.566 32.337 0.230
RESID 3 (R): N 122.101 122.101 124.804 -2.703
RESID 3 (R): HA 4.051 4.051 4.566 -0.515
RESID 3 (R): CA 56.508 56.508 54.359 2.148
RESID 3 (R): CB 30.742 30.742 33.592 -2.850
RESID 3 (R): H 8.377 8.377 9.114 -0.737
RESID 4 (K): N 123.421 123.421 117.684 5.737
RESID 4 (K): HA 4.020 4.020 3.930 0.090
RESID 4 (K): CA 56.582 56.582 57.134 -0.552
RESID 4 (K): CB 33.202 33.202 30.687 2.515
RESID 4 (K): H 8.278 8.278 8.595 -0.317
RESID 5 (N): N 120.133 120.133 115.286 4.847
RESID 5 (N): HA 4.420 4.420 4.559 -0.139
RESID 5 (N): CA 53.372 53.372 52.196 1.176
RESID 5 (N): CB 38.896 38.896 38.749 0.147
RESID 5 (N): H 8.318 8.318 7.656 0.662
RESID 6 (R): N 121.990 121.990 118.643 3.347
RESID 6 (R): HA 4.039 4.039 4.556 -0.517
RESID 6 (R): CA 56.539 56.539 56.477 0.062
RESID 6 (R): CB 30.729 30.729 31.671 -0.942
RESID 6 (R): H 8.185 8.185 8.102 0.083
RESID 7 (R): N 122.520 122.520 119.918 2.602
RESID 7 (R): HA 4.010 4.010 4.747 -0.737
RESID 7 (R): CA 56.473 56.473 55.070 1.403
RESID 7 (R): CB 30.901 30.901 33.411 -2.510
RESID 7 (R): H 8.237 8.237 8.025 0.212
RESID 8 (E): N 121.543 121.543 119.121 2.422
RESID 8 (E): HA 4.019 4.019 4.631 -0.612
RESID 8 (E): CA 56.546 56.546 55.308 1.238
RESID 8 (E): CB 30.559 30.559 32.603 -2.044
RESID 8 (E): H 7.971 7.971 8.554 -0.583
RESID 9 (R): N 122.730 122.730 120.995 1.735
RESID 9 (R): HA 4.151 4.151 4.047 0.104
RESID 9 (R): CA 56.395 56.395 58.429 -2.034
RESID 9 (R): CB 30.953 30.953 30.332 0.621
RESID 9 (R): H 8.290 8.290 8.695 -0.405
RESID 10 (T): N 116.410 116.410 108.602 7.808
RESID 10 (T): HA 4.073 4.073 4.413 -0.340
RESID 10 (T): CA 62.073 62.073 61.303 0.770
RESID 10 (T): CB 70.102 70.102 69.112 0.990
RESID 10 (T): H 8.132 8.132 7.362 0.770
RESID 11 (T): N 117.607 117.607 114.137 3.470
RESID 11 (T): HA 4.101 4.101 4.002 0.099
RESID 11 (T): CA 61.581 61.581 64.415 -2.834
RESID 11 (T): CB 70.193 70.193 69.029 1.164
RESID 11 (T): H 7.868 7.868 8.368 -0.500
RESID 12 (Y): N 122.200 122.200 119.631 2.569
RESID 12 (Y): HA 4.598 4.598 4.620 -0.022
RESID 12 (Y): CA 57.101 57.101 58.042 -0.941
RESID 12 (Y): CB 40.517 40.517 40.382 0.135
RESID 12 (Y): H 8.053 8.053 7.527 0.526
RESID 13 (S): N 119.084 119.084 118.377 0.707
RESID 13 (S): HA 4.340 4.340 5.034 -0.694
RESID 13 (S): CA 56.906 56.906 56.597 0.309
RESID 13 (S): CB 65.860 65.860 64.769 1.091
RESID 13 (S): H 8.976 8.976 8.833 0.143
RESID 14 (R): N 121.463 121.463 122.442 -0.979
RESID 14 (R): HA 3.750 3.750 4.368 -0.618
RESID 14 (R): CA 59.978 59.978 57.754 2.224
RESID 14 (R): CB 29.445 29.445 30.179 -0.734
RESID 14 (R): H 8.824 8.824 8.894 -0.070
RESID 15 (Q): N 117.760 117.760 119.205 -1.445
RESID 15 (Q): HA 3.817 3.817 3.869 -0.052
RESID 15 (Q): CA 59.606 59.606 59.589 0.017
RESID 15 (Q): CB 28.230 28.230 28.167 0.063
RESID 15 (Q): H 8.341 8.341 7.710 0.631
RESID 16 (Q): N 117.933 117.933 116.339 1.594
RESID 16 (Q): HA 3.502 3.502 4.025 -0.523
RESID 16 (Q): CA 59.533 59.533 58.324 1.210
RESID 16 (Q): CB 28.430 28.430 28.309 0.121
RESID 16 (Q): H 7.487 7.487 8.364 -0.877
RESID 17 (L): N 117.025 117.025 116.113 0.912
RESID 17 (L): HA 3.372 3.372 4.354 -0.982
RESID 17 (L): CA 57.761 57.761 55.959 1.802
RESID 17 (L): CB 41.492 41.492 41.946 -0.454
RESID 17 (L): H 8.070 8.070 7.829 0.241
RESID 18 (E): N 118.469 118.469 121.249 -2.780
RESID 18 (E): HA 3.730 3.730 4.161 -0.431
RESID 18 (E): CA 59.767 59.767 59.322 0.445
RESID 18 (E): CB 29.551 29.551 29.498 0.052
RESID 18 (E): H 7.857 7.857 7.981 -0.124
RESID 19 (I): N 121.154 121.154 118.897 2.257
RESID 19 (I): HA 3.420 3.420 3.744 -0.324
RESID 19 (I): CA 64.537 64.537 65.806 -1.269
RESID 19 (I): CB 37.691 37.691 37.570 0.121
RESID 19 (I): H 7.076 7.076 7.694 -0.618
RESID 20 (L): N 122.911 122.911 117.257 5.654
RESID 20 (L): HA 3.324 3.324 4.553 -1.229
RESID 20 (L): CA 58.717 58.717 56.788 1.929
RESID 20 (L): CB 38.562 38.562 40.169 -1.607
RESID 20 (L): H 7.600 7.600 7.317 0.283
RESID 21 (E): N 118.448 118.448 120.271 -1.823
RESID 21 (E): HA 4.012 4.012 4.147 -0.135
RESID 21 (E): CA 58.928 58.928 59.471 -0.543
RESID 21 (E): CB 29.141 29.141 29.692 -0.551
RESID 21 (E): H 8.354 8.354 8.005 0.349
RESID 22 (T): N 116.336 116.336 113.187 3.149
RESID 22 (T): HA 3.745 3.745 4.275 -0.530
RESID 22 (T): CA 67.433 67.433 66.239 1.194
RESID 22 (T): CB 68.490 68.490 69.410 -0.920
RESID 22 (T): H 7.703 7.703 8.461 -0.758
RESID 23 (L): N 123.532 123.532 123.154 0.378
RESID 23 (L): HA 4.199 4.199 4.261 -0.062
RESID 23 (L): CA 58.295 58.295 57.673 0.622
RESID 23 (L): CB 40.837 40.837 42.265 -1.428
RESID 23 (L): H 7.501 7.501 7.718 -0.217
RESID 24 (F): N 120.756 120.756 118.887 1.869
RESID 24 (F): HA 4.435 4.435 4.258 0.177
RESID 24 (F): CA 61.332 61.332 60.682 0.650
RESID 24 (F): CB 38.978 38.978 38.817 0.161
RESID 24 (F): H 8.708 8.708 8.310 0.398
RESID 25 (N): N 113.604 113.604 116.085 -2.481
RESID 25 (N): HA 4.074 4.074 4.259 -0.185
RESID 25 (N): CA 55.349 55.349 54.747 0.602
RESID 25 (N): CB 38.800 38.800 39.148 -0.348
RESID 25 (N): H 7.827 7.827 7.806 0.021
RESID 26 (E): N 120.985 120.985 119.432 1.553
RESID 26 (E): HA 3.971 3.971 4.091 -0.120
RESID 26 (E): CA 58.501 58.501 58.650 -0.149
RESID 26 (E): CB 30.088 30.088 30.425 -0.337
RESID 26 (E): H 7.532 7.532 7.872 -0.340
RESID 27 (T): N 115.986 115.986 107.781 8.205
RESID 27 (T): HA 4.085 4.085 4.257 -0.172
RESID 27 (T): CA 59.365 59.365 61.802 -2.437
RESID 27 (T): CB 69.151 69.151 69.256 -0.105
RESID 27 (T): H 8.719 8.719 7.882 0.837
RESID 28 (Q): N 122.144 122.144 121.132 1.012
RESID 28 (Q): HA 3.654 3.654 4.479 -0.825
RESID 28 (Q): CA 57.220 57.220 55.033 2.187
RESID 28 (Q): CB 27.060 27.060 29.218 -2.158
RESID 28 (Q): H 7.963 7.963 7.950 0.013
RESID 29 (Y): N 114.355 114.355 119.212 -4.857
RESID 29 (Y): HA 4.429 4.429 4.910 -0.481
RESID 29 (Y): CA 55.457 55.457 53.563 1.894
RESID 29 (Y): CB 38.997 38.997 37.513 1.484
RESID 29 (Y): H 7.680 7.680 7.862 -0.182
RESID 30 (P): HA 4.074 4.074 4.372 -0.298
RESID 30 (P): CA 62.403 62.403 63.180 -0.777
RESID 30 (P): CB 31.686 31.686 31.058 0.628
RESID 31 (D): N 123.957 123.957 122.580 1.377
RESID 31 (D): HA 4.191 4.191 4.816 -0.625
RESID 31 (D): CA 52.813 52.813 52.724 0.089
RESID 31 (D): CB 41.087 41.087 44.269 -3.182
RESID 31 (D): H 8.496 8.496 7.900 0.596
RESID 32 (V): N 117.950 117.950 119.984 -2.034
RESID 32 (V): HA 3.198 3.198 3.713 -0.515
RESID 32 (V): CA 66.250 66.250 66.403 -0.154
RESID 32 (V): CB 31.493 31.493 31.635 -0.142
RESID 32 (V): H 8.162 8.162 8.385 -0.223
RESID 33 (F): N 120.199 120.199 119.179 1.020
RESID 33 (F): HA 4.036 4.036 4.227 -0.191
RESID 33 (F): CA 60.514 60.514 61.241 -0.727
RESID 33 (F): CB 37.933 37.933 38.584 -0.651
RESID 33 (F): H 6.841 6.841 8.507 -1.666
RESID 34 (A): N 123.742 123.742 120.876 2.866
RESID 34 (A): HA 3.882 3.882 4.131 -0.249
RESID 34 (A): CA 55.142 55.142 54.063 1.079
RESID 34 (A): CB 18.559 18.559 19.137 -0.578
RESID 34 (A): H 8.139 8.139 7.921 0.218
RESID 35 (R): N 116.197 116.197 118.574 -2.377
RESID 35 (R): HA 3.554 3.554 3.839 -0.285
RESID 35 (R): CA 60.747 60.747 59.210 1.537
RESID 35 (R): CB 31.170 31.170 29.567 1.603
RESID 35 (R): H 8.281 8.281 7.859 0.422
RESID 36 (E): N 119.133 119.133 118.265 0.868
RESID 36 (E): HA 3.697 3.697 3.977 -0.280
RESID 36 (E): CA 59.710 59.710 58.773 0.937
RESID 36 (E): CB 29.450 29.450 29.428 0.022
RESID 36 (E): H 8.382 8.382 8.381 0.001
RESID 37 (R): N 119.597 119.597 118.697 0.900
RESID 37 (R): HA 3.912 3.912 4.159 -0.247
RESID 37 (R): CA 59.693 59.693 58.801 0.892
RESID 37 (R): CB 30.003 30.003 30.796 -0.793
RESID 37 (R): H 7.707 7.707 7.556 0.151
RESID 38 (V): N 119.099 119.099 118.143 0.956
RESID 38 (V): HA 3.775 3.775 3.726 0.049
RESID 38 (V): CA 65.819 65.819 65.420 0.399
RESID 38 (V): CB 31.643 31.643 30.447 1.196
RESID 38 (V): H 7.630 7.630 8.042 -0.412
RESID 39 (A): N 124.624 124.624 123.056 1.568
RESID 39 (A): HA 3.691 3.691 3.920 -0.229
RESID 39 (A): CA 56.414 56.414 55.083 1.331
RESID 39 (A): CB 18.250 18.250 18.291 -0.041
RESID 39 (A): H 8.196 8.196 8.064 0.132
RESID 40 (D): N 115.786 115.786 116.324 -0.538
RESID 40 (D): HA 4.197 4.197 4.563 -0.366
RESID 40 (D): CA 56.815 56.815 55.898 0.917
RESID 40 (D): CB 41.307 41.307 41.035 0.272
RESID 40 (D): H 7.510 7.510 8.113 -0.603
RESID 41 (Q): N 118.952 118.952 118.505 0.447
RESID 41 (Q): HA 3.835 3.835 4.172 -0.337
RESID 41 (Q): CA 59.319 59.319 57.781 1.538
RESID 41 (Q): CB 29.565 29.565 29.324 0.241
RESID 41 (Q): H 7.643 7.643 7.838 -0.195
RESID 42 (I): N 108.381 108.381 111.342 -2.961
RESID 42 (I): HA 4.392 4.392 4.420 -0.028
RESID 42 (I): CA 60.792 60.792 61.221 -0.429
RESID 42 (I): CB 38.442 38.442 38.774 -0.332
RESID 42 (I): H 8.076 8.076 7.517 0.559
RESID 43 (R): N 119.055 119.055 119.520 -0.465
RESID 43 (R): HA 3.738 3.738 4.061 -0.323
RESID 43 (R): CA 56.823 56.823 56.387 0.436
RESID 43 (R): CB 26.066 26.066 27.874 -1.808
RESID 43 (R): H 7.588 7.588 7.674 -0.086
RESID 44 (L): N 119.135 119.135 119.014 0.121
RESID 44 (L): HA 4.568 4.568 4.611 -0.043
RESID 44 (L): CA 52.996 52.996 53.353 -0.357
RESID 44 (L): CB 47.600 47.600 44.682 2.918
RESID 44 (L): H 7.648 7.648 8.337 -0.689
RESID 45 (Q): N 118.784 118.784 120.078 -1.294
RESID 45 (Q): HA 4.065 4.065 4.286 -0.221
RESID 45 (Q): CA 56.327 56.327 56.353 -0.027
RESID 45 (Q): CB 29.802 29.802 29.550 0.252
RESID 45 (Q): H 8.107 8.107 8.403 -0.296
RESID 46 (E): N 125.074 125.074 124.551 0.523
RESID 46 (E): HA 3.543 3.543 4.044 -0.501
RESID 46 (E): CA 61.163 61.163 58.965 2.197
RESID 46 (E): CB 28.636 28.636 29.363 -0.727
RESID 46 (E): H 9.097 9.097 8.867 0.230
RESID 47 (S): N 113.706 113.706 114.691 -0.985
RESID 47 (S): HA 3.828 3.828 4.332 -0.504
RESID 47 (S): CA 61.464 61.464 59.770 1.694
RESID 47 (S): CB 61.867 61.867 63.341 -1.474
RESID 47 (S): H 8.533 8.533 7.956 0.577
RESID 48 (R): N 121.795 121.795 122.112 -0.317
RESID 48 (R): HA 4.048 4.048 4.288 -0.240
RESID 48 (R): CA 58.156 58.156 58.035 0.121
RESID 48 (R): CB 29.475 29.475 30.011 -0.536
RESID 48 (R): H 7.153 7.153 7.929 -0.776
RESID 49 (I): N 121.647 121.647 121.385 0.262
RESID 49 (I): HA 3.635 3.635 3.902 -0.267
RESID 49 (I): CA 64.513 64.513 64.252 0.261
RESID 49 (I): CB 36.823 36.823 37.727 -0.904
RESID 49 (I): H 7.613 7.613 8.267 -0.654
RESID 50 (Q): N 118.579 118.579 118.714 -0.135
RESID 50 (Q): HA 4.133 4.133 4.155 -0.022
RESID 50 (Q): CA 60.473 60.473 59.302 1.171
RESID 50 (Q): CB 29.032 29.032 28.293 0.739
RESID 50 (Q): H 8.051 8.051 8.256 -0.205
RESID 51 (V): N 120.580 120.580 115.506 5.074
RESID 51 (V): HA 3.443 3.443 3.947 -0.504
RESID 51 (V): CA 67.087 67.087 65.709 1.378
RESID 51 (V): CB 32.278 32.278 31.024 1.254
RESID 51 (V): H 7.372 7.372 7.803 -0.431
RESID 52 (W): N 121.485 121.485 121.333 0.152
RESID 52 (W): HA 3.774 3.774 4.823 -1.049
RESID 52 (W): CA 63.502 63.502 59.773 3.729
RESID 52 (W): CB 28.388 28.388 29.572 -1.184
RESID 52 (W): H 8.135 8.135 7.380 0.755
RESID 53 (F): N 118.122 118.122 121.125 -3.003
RESID 53 (F): HA 3.421 3.421 4.201 -0.780
RESID 53 (F): CA 63.987 63.987 60.335 3.652
RESID 53 (F): CB 39.352 39.352 38.750 0.602
RESID 53 (F): H 8.764 8.764 8.496 0.268
RESID 54 (K): N 120.838 120.838 118.397 2.441
RESID 54 (K): HA 3.715 3.715 3.823 -0.108
RESID 54 (K): CA 60.677 60.677 57.394 3.283
RESID 54 (K): CB 32.191 32.191 32.400 -0.209
RESID 54 (K): H 7.947 7.947 7.536 0.411
RESID 55 (N): N 118.986 118.986 119.781 -0.795
RESID 55 (N): HA 4.121 4.121 4.503 -0.382
RESID 55 (N): CA 55.695 55.695 56.472 -0.777
RESID 55 (N): CB 37.740 37.740 38.351 -0.611
RESID 55 (N): H 7.953 7.953 8.336 -0.383
RESID 56 (R): N 124.991 124.991 119.272 5.719
RESID 56 (R): HA 3.282 3.282 4.132 -0.850
RESID 56 (R): CA 56.848 56.848 58.009 -1.161
RESID 56 (R): CB 27.672 27.672 30.239 -2.567
RESID 56 (R): H 8.263 8.263 8.242 0.021
RESID 57 (R): N 120.173 120.173 120.090 0.083
RESID 57 (R): HA 3.789 3.789 3.400 0.389
RESID 57 (R): CA 61.179 61.179 57.988 3.191
RESID 57 (R): CB 31.525 31.525 28.922 2.603
RESID 57 (R): H 8.343 8.343 7.630 0.713
RESID 58 (A): N 121.602 121.602 119.209 2.393
RESID 58 (A): HA 3.911 3.911 4.463 -0.552
RESID 58 (A): CA 55.341 55.341 53.688 1.653
RESID 58 (A): CB 17.776 17.776 19.156 -1.380
RESID 58 (A): H 7.179 7.179 8.066 -0.887
RESID 59 (K): N 119.515 119.515 120.847 -1.332
RESID 59 (K): HA 3.730 3.730 3.995 -0.265
RESID 59 (K): CA 59.325 59.325 58.398 0.927
RESID 59 (K): CB 32.573 32.573 31.822 0.752
RESID 59 (K): H 7.463 7.463 7.663 -0.200
RESID 60 (Y): N 120.152 120.152 118.789 1.363
RESID 60 (Y): HA 4.160 4.160 4.095 0.065
RESID 60 (Y): CA 61.014 61.014 60.016 0.998
RESID 60 (Y): CB 38.810 38.810 37.535 1.275
RESID 60 (Y): H 7.874 7.874 7.887 -0.013
RESID 61 (R): N 118.122 118.122 117.325 0.797
RESID 61 (R): HA 3.831 3.831 3.562 0.269
RESID 61 (R): CA 59.199 59.199 57.681 1.518
RESID 61 (R): CB 30.310 30.310 29.758 0.552
RESID 61 (R): H 7.943 7.943 7.593 0.350
RESID 62 (L): N 119.191 119.191 121.343 -2.152
RESID 62 (L): HA 3.930 3.930 4.115 -0.185
RESID 62 (L): CA 57.121 57.121 57.513 -0.392
RESID 62 (L): CB 42.109 42.109 41.765 0.344
RESID 62 (L): H 7.407 7.407 7.811 -0.404
RESID 63 (Q): N 118.201 118.201 117.106 1.095
RESID 63 (Q): HA 3.873 3.873 4.007 -0.134
RESID 63 (Q): CA 57.338 57.338 58.436 -1.098
RESID 63 (Q): CB 28.871 28.871 27.943 0.928
RESID 63 (Q): H 7.676 7.676 8.182 -0.506
RESID 64 (E): N 120.152 120.152 120.927 -0.775
RESID 64 (E): HA 3.800 3.800 4.037 -0.237
RESID 64 (E): CA 57.503 57.503 58.928 -1.425
RESID 64 (E): CB 30.187 30.187 29.524 0.663
RESID 64 (E): H 7.808 7.808 7.899 -0.091
RESID 65 (K): N 120.364 120.364 114.832 5.532
RESID 65 (K): HA 3.986 3.986 4.410 -0.424
RESID 65 (K): CA 56.871 56.871 56.665 0.206
RESID 65 (K): CB 32.473 32.473 33.035 -0.562
RESID 65 (K): H 7.695 7.695 7.402 0.293
RESID 66 (Q): N 120.265 120.265 119.992 0.273
RESID 66 (Q): HA 4.028 4.028 4.088 -0.061
RESID 66 (Q): CA 55.796 55.796 57.862 -2.066
RESID 66 (Q): CB 29.299 29.299 29.085 0.214
RESID 66 (Q): H 7.906 7.906 7.664 0.242
RESID 67 (K): N 124.357 124.357 119.345 5.012
RESID 67 (K): HA 4.316 4.316 4.223 0.093
RESID 67 (K): CA 54.596 54.596 55.661 -1.065
RESID 67 (K): CB 32.457 32.457 31.758 0.699
RESID 67 (K): H 7.963 7.963 7.691 0.273
N HA C CA CB H
RESID 3 (R): -2.703 -0.515 ----- 2.148 -2.850 -0.737
RESID 4 (K): 5.737 0.090 ----- -0.552 2.515 -0.317
RESID 5 (N): 4.847 -0.139 ----- 1.176 0.147 0.662
RESID 6 (R): 3.347 -0.517 ----- 0.062 -0.942 0.083
RESID 7 (R): 2.602 -0.737 ----- 1.403 -2.510 0.212
RESID 8 (E): 2.422 -0.612 ----- 1.238 -2.044 -0.583
RESID 9 (R): 1.735 0.104 ----- -2.034 0.621 -0.405
RESID 10 (T): 7.808 -0.340 ----- 0.770 0.990 0.770
RESID 11 (T): 3.470 0.099 ----- -2.834 1.164 -0.500
RESID 12 (Y): 2.569 -0.022 ----- -0.941 0.135 0.526
RESID 13 (S): 0.707 -0.694 ----- 0.309 1.091 0.143
RESID 14 (R): -0.979 -0.618 ----- 2.224 -0.734 -0.070
RESID 15 (Q): -1.445 -0.052 ----- 0.017 0.063 0.631
RESID 16 (Q): 1.594 -0.523 ----- 1.210 0.121 -0.877
RESID 17 (L): 0.912 -0.982 ----- 1.802 -0.454 0.241
RESID 18 (E): -2.780 -0.431 ----- 0.445 0.052 -0.124
RESID 19 (I): 2.257 -0.324 ----- -1.269 0.121 -0.618
RESID 20 (L): 5.654 -1.229 ----- 1.929 -1.607 0.283
RESID 21 (E): -1.823 -0.135 ----- -0.543 -0.551 0.349
RESID 22 (T): 3.149 -0.530 ----- 1.194 -0.920 -0.758
RESID 23 (L): 0.378 -0.062 ----- 0.622 -1.428 -0.217
RESID 24 (F): 1.869 0.177 ----- 0.650 0.161 0.398
RESID 25 (N): -2.481 -0.185 ----- 0.602 -0.348 0.021
RESID 26 (E): 1.553 -0.120 ----- -0.149 -0.337 -0.340
RESID 27 (T): 8.205 -0.172 ----- -2.437 -0.105 0.837
RESID 28 (Q): 1.012 -0.825 ----- 2.187 -2.158 0.013
RESID 29 (Y): -4.857 -0.481 ----- 1.894 1.484 -0.182
RESID 30 (P): ----- -0.298 ----- -0.777 0.628 -----
RESID 31 (D): 1.377 -0.625 ----- 0.089 -3.182 0.596
RESID 32 (V): -2.034 -0.515 ----- -0.154 -0.142 -0.223
RESID 33 (F): 1.020 -0.191 ----- -0.727 -0.651 -1.666
RESID 34 (A): 2.866 -0.249 ----- 1.079 -0.578 0.218
RESID 35 (R): -2.377 -0.285 ----- 1.537 1.603 0.422
RESID 36 (E): 0.868 -0.280 ----- 0.937 0.022 0.001
RESID 37 (R): 0.900 -0.247 ----- 0.892 -0.793 0.151
RESID 38 (V): 0.956 0.049 ----- 0.399 1.196 -0.412
RESID 39 (A): 1.568 -0.229 ----- 1.331 -0.041 0.132
RESID 40 (D): -0.538 -0.366 ----- 0.917 0.272 -0.603
RESID 41 (Q): 0.447 -0.337 ----- 1.538 0.241 -0.195
RESID 42 (I): -2.961 -0.028 ----- -0.429 -0.332 0.559
RESID 43 (R): -0.465 -0.323 ----- 0.436 -1.808 -0.086
RESID 44 (L): 0.121 -0.043 ----- -0.357 2.918 -0.689
RESID 45 (Q): -1.294 -0.221 ----- -0.027 0.252 -0.296
RESID 46 (E): 0.523 -0.501 ----- 2.197 -0.727 0.230
RESID 47 (S): -0.985 -0.504 ----- 1.694 -1.474 0.577
RESID 48 (R): -0.317 -0.240 ----- 0.121 -0.536 -0.776
RESID 49 (I): 0.262 -0.267 ----- 0.261 -0.904 -0.654
RESID 50 (Q): -0.135 -0.022 ----- 1.171 0.739 -0.205
RESID 51 (V): 5.074 -0.504 ----- 1.378 1.254 -0.431
RESID 52 (W): 0.152 -1.049 ----- 3.729 -1.184 0.755
RESID 53 (F): -3.003 -0.780 ----- 3.652 0.602 0.268
RESID 54 (K): 2.441 -0.108 ----- 3.283 -0.209 0.411
RESID 55 (N): -0.795 -0.382 ----- -0.777 -0.611 -0.383
RESID 56 (R): 5.719 -0.850 ----- -1.161 -2.567 0.021
RESID 57 (R): 0.083 0.389 ----- 3.191 2.603 0.713
RESID 58 (A): 2.393 -0.552 ----- 1.653 -1.380 -0.887
RESID 59 (K): -1.332 -0.265 ----- 0.927 0.752 -0.200
RESID 60 (Y): 1.363 0.065 ----- 0.998 1.275 -0.013
RESID 61 (R): 0.797 0.269 ----- 1.518 0.552 0.350
RESID 62 (L): -2.152 -0.185 ----- -0.392 0.344 -0.404
RESID 63 (Q): 1.095 -0.134 ----- -1.098 0.928 -0.506
RESID 64 (E): -0.775 -0.237 ----- -1.425 0.663 -0.091
RESID 65 (K): 5.532 -0.424 ----- 0.206 -0.562 0.293
RESID 66 (Q): 0.273 -0.061 ----- -2.066 0.214 0.242
RESID 67 (K): 5.012 0.093 ----- -1.065 0.699 0.273
DATA CS_STAT_INFO N RMS: 2.861 ppm Count: 64 Average Difference: -1.038 +/- 2.688 ppm
DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 66 Average Difference: 0.315 +/- 0.317 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.483 ppm Count: 66 Average Difference: -0.551 +/- 1.388 ppm
DATA CS_STAT_INFO CB RMS: 1.229 ppm Count: 66 Average Difference: 0.121 +/- 1.232 ppm
DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 64 Average Difference: 0.048 +/- 0.499 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.753 -0.519
RESID 2 (P): CA 63.216 63.216 63.041 0.175
RESID 2 (P): CB 32.566 32.566 30.011 2.555
RESID 3 (R): N 122.101 122.101 119.399 2.702
RESID 3 (R): HA 4.051 4.051 4.870 -0.819
RESID 3 (R): CA 56.508 56.508 56.355 0.153
RESID 3 (R): CB 30.742 30.742 32.120 -1.378
RESID 3 (R): H 8.377 8.377 8.078 0.299
RESID 4 (K): N 123.421 123.421 118.970 4.451
RESID 4 (K): HA 4.020 4.020 4.193 -0.173
RESID 4 (K): CA 56.582 56.582 56.865 -0.283
RESID 4 (K): CB 33.202 33.202 33.348 -0.146
RESID 4 (K): H 8.278 8.278 8.116 0.162
RESID 5 (N): N 120.133 120.133 116.654 3.479
RESID 5 (N): HA 4.420 4.420 4.728 -0.308
RESID 5 (N): CA 53.372 53.372 52.117 1.255
RESID 5 (N): CB 38.896 38.896 38.818 0.078
RESID 5 (N): H 8.318 8.318 7.032 1.286
RESID 6 (R): N 121.990 121.990 119.307 2.683
RESID 6 (R): HA 4.039 4.039 4.166 -0.127
RESID 6 (R): CA 56.539 56.539 56.983 -0.445
RESID 6 (R): CB 30.729 30.729 30.362 0.367
RESID 6 (R): H 8.185 8.185 8.570 -0.385
RESID 7 (R): N 122.520 122.520 122.018 0.502
RESID 7 (R): HA 4.010 4.010 4.373 -0.363
RESID 7 (R): CA 56.473 56.473 58.116 -1.643
RESID 7 (R): CB 30.901 30.901 30.645 0.256
RESID 7 (R): H 8.237 8.237 8.774 -0.537
RESID 8 (E): N 121.543 121.543 120.161 1.382
RESID 8 (E): HA 4.019 4.019 4.355 -0.336
RESID 8 (E): CA 56.546 56.546 57.194 -0.648
RESID 8 (E): CB 30.559 30.559 29.866 0.693
RESID 8 (E): H 7.971 7.971 8.873 -0.902
RESID 9 (R): N 122.730 122.730 120.004 2.726
RESID 9 (R): HA 4.151 4.151 4.182 -0.031
RESID 9 (R): CA 56.395 56.395 57.889 -1.494
RESID 9 (R): CB 30.953 30.953 30.263 0.690
RESID 9 (R): H 8.290 8.290 8.235 0.055
RESID 10 (T): N 116.410 116.410 107.271 9.139
RESID 10 (T): HA 4.073 4.073 4.382 -0.309
RESID 10 (T): CA 62.073 62.073 60.897 1.176
RESID 10 (T): CB 70.102 70.102 69.052 1.050
RESID 10 (T): H 8.132 8.132 7.367 0.765
RESID 11 (T): N 117.607 117.607 112.359 5.248
RESID 11 (T): HA 4.101 4.101 4.146 -0.045
RESID 11 (T): CA 61.581 61.581 64.229 -2.648
RESID 11 (T): CB 70.193 70.193 69.067 1.126
RESID 11 (T): H 7.868 7.868 8.347 -0.479
RESID 12 (Y): N 122.200 122.200 115.031 7.169
RESID 12 (Y): HA 4.598 4.598 4.931 -0.333
RESID 12 (Y): CA 57.101 57.101 55.934 1.167
RESID 12 (Y): CB 40.517 40.517 40.042 0.475
RESID 12 (Y): H 8.053 8.053 7.108 0.945
RESID 13 (S): N 119.084 119.084 117.009 2.075
RESID 13 (S): HA 4.340 4.340 4.861 -0.521
RESID 13 (S): CA 56.906 56.906 55.671 1.235
RESID 13 (S): CB 65.860 65.860 65.436 0.423
RESID 13 (S): H 8.976 8.976 8.227 0.749
RESID 14 (R): N 121.463 121.463 120.173 1.290
RESID 14 (R): HA 3.750 3.750 4.251 -0.501
RESID 14 (R): CA 59.978 59.978 58.513 1.465
RESID 14 (R): CB 29.445 29.445 30.092 -0.647
RESID 14 (R): H 8.824 8.824 8.875 -0.051
RESID 15 (Q): N 117.760 117.760 119.174 -1.414
RESID 15 (Q): HA 3.817 3.817 3.884 -0.067
RESID 15 (Q): CA 59.606 59.606 59.248 0.358
RESID 15 (Q): CB 28.230 28.230 27.707 0.522
RESID 15 (Q): H 8.341 8.341 7.713 0.628
RESID 16 (Q): N 117.933 117.933 116.742 1.191
RESID 16 (Q): HA 3.502 3.502 3.890 -0.388
RESID 16 (Q): CA 59.533 59.533 58.671 0.862
RESID 16 (Q): CB 28.430 28.430 27.813 0.617
RESID 16 (Q): H 7.487 7.487 8.301 -0.814
RESID 17 (L): N 117.025 117.025 116.059 0.966
RESID 17 (L): HA 3.372 3.372 4.593 -1.221
RESID 17 (L): CA 57.761 57.761 55.842 1.919
RESID 17 (L): CB 41.492 41.492 42.055 -0.563
RESID 17 (L): H 8.070 8.070 7.516 0.554
RESID 18 (E): N 118.469 118.469 121.361 -2.892
RESID 18 (E): HA 3.730 3.730 4.143 -0.413
RESID 18 (E): CA 59.767 59.767 59.578 0.189
RESID 18 (E): CB 29.551 29.551 29.581 -0.030
RESID 18 (E): H 7.857 7.857 7.954 -0.097
RESID 19 (I): N 121.154 121.154 118.721 2.433
RESID 19 (I): HA 3.420 3.420 3.746 -0.326
RESID 19 (I): CA 64.537 64.537 65.794 -1.257
RESID 19 (I): CB 37.691 37.691 37.576 0.115
RESID 19 (I): H 7.076 7.076 7.658 -0.582
RESID 20 (L): N 122.911 122.911 117.730 5.181
RESID 20 (L): HA 3.324 3.324 4.579 -1.255
RESID 20 (L): CA 58.717 58.717 56.670 2.047
RESID 20 (L): CB 38.562 38.562 40.273 -1.711
RESID 20 (L): H 7.600 7.600 7.365 0.235
RESID 21 (E): N 118.448 118.448 119.606 -1.158
RESID 21 (E): HA 4.012 4.012 4.124 -0.112
RESID 21 (E): CA 58.928 58.928 59.401 -0.473
RESID 21 (E): CB 29.141 29.141 29.793 -0.652
RESID 21 (E): H 8.354 8.354 8.204 0.150
RESID 22 (T): N 116.336 116.336 113.547 2.789
RESID 22 (T): HA 3.745 3.745 4.273 -0.528
RESID 22 (T): CA 67.433 67.433 66.084 1.349
RESID 22 (T): CB 68.490 68.490 69.584 -1.094
RESID 22 (T): H 7.703 7.703 8.466 -0.763
RESID 23 (L): N 123.532 123.532 123.289 0.243
RESID 23 (L): HA 4.199 4.199 4.165 0.034
RESID 23 (L): CA 58.295 58.295 58.214 0.081
RESID 23 (L): CB 40.837 40.837 42.105 -1.268
RESID 23 (L): H 7.501 7.501 7.677 -0.176
RESID 24 (F): N 120.756 120.756 119.337 1.419
RESID 24 (F): HA 4.435 4.435 4.260 0.175
RESID 24 (F): CA 61.332 61.332 60.882 0.450
RESID 24 (F): CB 38.978 38.978 38.931 0.047
RESID 24 (F): H 8.708 8.708 8.160 0.548
RESID 25 (N): N 113.604 113.604 115.557 -1.953
RESID 25 (N): HA 4.074 4.074 4.280 -0.206
RESID 25 (N): CA 55.349 55.349 55.238 0.111
RESID 25 (N): CB 38.800 38.800 38.945 -0.145
RESID 25 (N): H 7.827 7.827 7.805 0.022
RESID 26 (E): N 120.985 120.985 119.225 1.760
RESID 26 (E): HA 3.971 3.971 4.137 -0.166
RESID 26 (E): CA 58.501 58.501 58.456 0.045
RESID 26 (E): CB 30.088 30.088 30.189 -0.101
RESID 26 (E): H 7.532 7.532 8.090 -0.558
RESID 27 (T): N 115.986 115.986 107.508 8.478
RESID 27 (T): HA 4.085 4.085 4.389 -0.304
RESID 27 (T): CA 59.365 59.365 61.199 -1.834
RESID 27 (T): CB 69.151 69.151 70.017 -0.867
RESID 27 (T): H 8.719 8.719 8.044 0.675
RESID 28 (Q): N 122.144 122.144 118.793 3.351
RESID 28 (Q): HA 3.654 3.654 4.496 -0.842
RESID 28 (Q): CA 57.220 57.220 55.187 2.033
RESID 28 (Q): CB 27.060 27.060 28.181 -1.121
RESID 28 (Q): H 7.963 7.963 8.135 -0.172
RESID 29 (Y): N 114.355 114.355 122.080 -7.725
RESID 29 (Y): HA 4.429 4.429 4.874 -0.445
RESID 29 (Y): CA 55.457 55.457 53.730 1.727
RESID 29 (Y): CB 38.997 38.997 37.946 1.052
RESID 29 (Y): H 7.680 7.680 7.640 0.040
RESID 30 (P): HA 4.074 4.074 4.347 -0.273
RESID 30 (P): CA 62.403 62.403 62.948 -0.545
RESID 30 (P): CB 31.686 31.686 30.544 1.142
RESID 31 (D): N 123.957 123.957 123.373 0.584
RESID 31 (D): HA 4.191 4.191 4.780 -0.589
RESID 31 (D): CA 52.813 52.813 52.642 0.171
RESID 31 (D): CB 41.087 41.087 42.169 -1.082
RESID 31 (D): H 8.496 8.496 8.006 0.490
RESID 32 (V): N 117.950 117.950 117.850 0.100
RESID 32 (V): HA 3.198 3.198 3.751 -0.553
RESID 32 (V): CA 66.250 66.250 64.886 1.364
RESID 32 (V): CB 31.493 31.493 31.680 -0.187
RESID 32 (V): H 8.162 8.162 8.316 -0.154
RESID 33 (F): N 120.199 120.199 118.932 1.267
RESID 33 (F): HA 4.036 4.036 4.285 -0.249
RESID 33 (F): CA 60.514 60.514 61.404 -0.890
RESID 33 (F): CB 37.933 37.933 38.808 -0.875
RESID 33 (F): H 6.841 6.841 8.364 -1.523
RESID 34 (A): N 123.742 123.742 121.730 2.012
RESID 34 (A): HA 3.882 3.882 4.058 -0.176
RESID 34 (A): CA 55.142 55.142 54.465 0.677
RESID 34 (A): CB 18.559 18.559 19.014 -0.455
RESID 34 (A): H 8.139 8.139 8.096 0.043
RESID 35 (R): N 116.197 116.197 118.460 -2.263
RESID 35 (R): HA 3.554 3.554 3.808 -0.254
RESID 35 (R): CA 60.747 60.747 59.205 1.542
RESID 35 (R): CB 31.170 31.170 29.572 1.598
RESID 35 (R): H 8.281 8.281 8.026 0.255
RESID 36 (E): N 119.133 119.133 118.307 0.826
RESID 36 (E): HA 3.697 3.697 3.986 -0.289
RESID 36 (E): CA 59.710 59.710 58.647 1.063
RESID 36 (E): CB 29.450 29.450 29.468 -0.018
RESID 36 (E): H 8.382 8.382 8.353 0.029
RESID 37 (R): N 119.597 119.597 119.508 0.089
RESID 37 (R): HA 3.912 3.912 4.088 -0.176
RESID 37 (R): CA 59.693 59.693 58.939 0.754
RESID 37 (R): CB 30.003 30.003 30.602 -0.599
RESID 37 (R): H 7.707 7.707 7.517 0.190
RESID 38 (V): N 119.099 119.099 117.552 1.547
RESID 38 (V): HA 3.775 3.775 3.713 0.062
RESID 38 (V): CA 65.819 65.819 65.586 0.233
RESID 38 (V): CB 31.643 31.643 31.154 0.489
RESID 38 (V): H 7.630 7.630 8.079 -0.449
RESID 39 (A): N 124.624 124.624 122.434 2.190
RESID 39 (A): HA 3.691 3.691 3.937 -0.246
RESID 39 (A): CA 56.414 56.414 54.953 1.461
RESID 39 (A): CB 18.250 18.250 18.236 0.014
RESID 39 (A): H 8.196 8.196 7.939 0.257
RESID 40 (D): N 115.786 115.786 116.078 -0.292
RESID 40 (D): HA 4.197 4.197 4.649 -0.452
RESID 40 (D): CA 56.815 56.815 55.373 1.442
RESID 40 (D): CB 41.307 41.307 41.105 0.202
RESID 40 (D): H 7.510 7.510 8.025 -0.515
RESID 41 (Q): N 118.952 118.952 117.695 1.257
RESID 41 (Q): HA 3.835 3.835 4.247 -0.412
RESID 41 (Q): CA 59.319 59.319 57.525 1.794
RESID 41 (Q): CB 29.565 29.565 29.585 -0.020
RESID 41 (Q): H 7.643 7.643 7.897 -0.254
RESID 42 (I): N 108.381 108.381 111.073 -2.692
RESID 42 (I): HA 4.392 4.392 4.207 0.185
RESID 42 (I): CA 60.792 60.792 60.962 -0.170
RESID 42 (I): CB 38.442 38.442 38.847 -0.405
RESID 42 (I): H 8.076 8.076 7.489 0.587
RESID 43 (R): N 119.055 119.055 119.075 -0.020
RESID 43 (R): HA 3.738 3.738 4.051 -0.313
RESID 43 (R): CA 56.823 56.823 56.522 0.301
RESID 43 (R): CB 26.066 26.066 27.813 -1.747
RESID 43 (R): H 7.588 7.588 7.527 0.061
RESID 44 (L): N 119.135 119.135 119.569 -0.434
RESID 44 (L): HA 4.568 4.568 4.725 -0.157
RESID 44 (L): CA 52.996 52.996 52.911 0.085
RESID 44 (L): CB 47.600 47.600 45.206 2.394
RESID 44 (L): H 7.648 7.648 8.332 -0.684
RESID 45 (Q): N 118.784 118.784 120.444 -1.660
RESID 45 (Q): HA 4.065 4.065 4.212 -0.147
RESID 45 (Q): CA 56.327 56.327 56.922 -0.595
RESID 45 (Q): CB 29.802 29.802 29.505 0.297
RESID 45 (Q): H 8.107 8.107 8.420 -0.313
RESID 46 (E): N 125.074 125.074 123.635 1.439
RESID 46 (E): HA 3.543 3.543 4.036 -0.493
RESID 46 (E): CA 61.163 61.163 59.154 2.009
RESID 46 (E): CB 28.636 28.636 29.444 -0.808
RESID 46 (E): H 9.097 9.097 8.963 0.134
RESID 47 (S): N 113.706 113.706 114.059 -0.353
RESID 47 (S): HA 3.828 3.828 4.381 -0.553
RESID 47 (S): CA 61.464 61.464 59.497 1.967
RESID 47 (S): CB 61.867 61.867 63.200 -1.333
RESID 47 (S): H 8.533 8.533 8.148 0.385
RESID 48 (R): N 121.795 121.795 121.093 0.702
RESID 48 (R): HA 4.048 4.048 4.284 -0.236
RESID 48 (R): CA 58.156 58.156 58.023 0.133
RESID 48 (R): CB 29.475 29.475 29.754 -0.279
RESID 48 (R): H 7.153 7.153 7.913 -0.760
RESID 49 (I): N 121.647 121.647 121.289 0.358
RESID 49 (I): HA 3.635 3.635 3.806 -0.171
RESID 49 (I): CA 64.513 64.513 64.454 0.059
RESID 49 (I): CB 36.823 36.823 37.750 -0.927
RESID 49 (I): H 7.613 7.613 8.170 -0.557
RESID 50 (Q): N 118.579 118.579 118.446 0.133
RESID 50 (Q): HA 4.133 4.133 4.106 0.027
RESID 50 (Q): CA 60.473 60.473 59.141 1.332
RESID 50 (Q): CB 29.032 29.032 28.502 0.530
RESID 50 (Q): H 8.051 8.051 8.359 -0.308
RESID 51 (V): N 120.580 120.580 115.548 5.032
RESID 51 (V): HA 3.443 3.443 3.920 -0.477
RESID 51 (V): CA 67.087 67.087 65.245 1.842
RESID 51 (V): CB 32.278 32.278 31.125 1.153
RESID 51 (V): H 7.372 7.372 7.936 -0.564
RESID 52 (W): N 121.485 121.485 121.098 0.387
RESID 52 (W): HA 3.774 3.774 4.583 -0.809
RESID 52 (W): CA 63.502 63.502 59.936 3.566
RESID 52 (W): CB 28.388 28.388 29.844 -1.456
RESID 52 (W): H 8.135 8.135 7.392 0.743
RESID 53 (F): N 118.122 118.122 120.909 -2.787
RESID 53 (F): HA 3.421 3.421 4.186 -0.765
RESID 53 (F): CA 63.987 63.987 59.961 4.026
RESID 53 (F): CB 39.352 39.352 38.960 0.392
RESID 53 (F): H 8.764 8.764 8.490 0.274
RESID 54 (K): N 120.838 120.838 118.551 2.287
RESID 54 (K): HA 3.715 3.715 3.840 -0.125
RESID 54 (K): CA 60.677 60.677 57.093 3.584
RESID 54 (K): CB 32.191 32.191 32.377 -0.186
RESID 54 (K): H 7.947 7.947 7.551 0.396
RESID 55 (N): N 118.986 118.986 119.422 -0.436
RESID 55 (N): HA 4.121 4.121 4.305 -0.184
RESID 55 (N): CA 55.695 55.695 56.833 -1.138
RESID 55 (N): CB 37.740 37.740 38.595 -0.855
RESID 55 (N): H 7.953 7.953 8.399 -0.446
RESID 56 (R): N 124.991 124.991 119.628 5.363
RESID 56 (R): HA 3.282 3.282 4.158 -0.876
RESID 56 (R): CA 56.848 56.848 57.836 -0.988
RESID 56 (R): CB 27.672 27.672 30.350 -2.678
RESID 56 (R): H 8.263 8.263 8.272 -0.009
RESID 57 (R): N 120.173 120.173 119.708 0.465
RESID 57 (R): HA 3.789 3.789 3.359 0.430
RESID 57 (R): CA 61.179 61.179 58.328 2.851
RESID 57 (R): CB 31.525 31.525 29.386 2.139
RESID 57 (R): H 8.343 8.343 7.606 0.737
RESID 58 (A): N 121.602 121.602 119.373 2.229
RESID 58 (A): HA 3.911 3.911 4.457 -0.546
RESID 58 (A): CA 55.341 55.341 53.745 1.596
RESID 58 (A): CB 17.776 17.776 19.119 -1.343
RESID 58 (A): H 7.179 7.179 8.055 -0.876
RESID 59 (K): N 119.515 119.515 120.703 -1.188
RESID 59 (K): HA 3.730 3.730 3.998 -0.268
RESID 59 (K): CA 59.325 59.325 58.125 1.200
RESID 59 (K): CB 32.573 32.573 31.715 0.858
RESID 59 (K): H 7.463 7.463 7.660 -0.197
RESID 60 (Y): N 120.152 120.152 118.700 1.452
RESID 60 (Y): HA 4.160 4.160 4.076 0.084
RESID 60 (Y): CA 61.014 61.014 60.018 0.996
RESID 60 (Y): CB 38.810 38.810 37.452 1.358
RESID 60 (Y): H 7.874 7.874 7.866 0.008
RESID 61 (R): N 118.122 118.122 117.699 0.423
RESID 61 (R): HA 3.831 3.831 3.467 0.364
RESID 61 (R): CA 59.199 59.199 58.228 0.971
RESID 61 (R): CB 30.310 30.310 29.669 0.641
RESID 61 (R): H 7.943 7.943 7.455 0.488
RESID 62 (L): N 119.191 119.191 121.715 -2.524
RESID 62 (L): HA 3.930 3.930 4.016 -0.086
RESID 62 (L): CA 57.121 57.121 57.861 -0.741
RESID 62 (L): CB 42.109 42.109 41.519 0.590
RESID 62 (L): H 7.407 7.407 7.831 -0.424
RESID 63 (Q): N 118.201 118.201 116.264 1.937
RESID 63 (Q): HA 3.873 3.873 3.975 -0.102
RESID 63 (Q): CA 57.338 57.338 58.386 -1.048
RESID 63 (Q): CB 28.871 28.871 27.785 1.086
RESID 63 (Q): H 7.676 7.676 7.982 -0.306
RESID 64 (E): N 120.152 120.152 121.177 -1.025
RESID 64 (E): HA 3.800 3.800 3.985 -0.185
RESID 64 (E): CA 57.503 57.503 59.099 -1.596
RESID 64 (E): CB 30.187 30.187 29.476 0.711
RESID 64 (E): H 7.808 7.808 7.763 0.045
RESID 65 (K): N 120.364 120.364 116.619 3.745
RESID 65 (K): HA 3.986 3.986 4.079 -0.093
RESID 65 (K): CA 56.871 56.871 57.974 -1.103
RESID 65 (K): CB 32.473 32.473 31.999 0.474
RESID 65 (K): H 7.695 7.695 7.658 0.037
RESID 66 (Q): N 120.265 120.265 119.602 0.663
RESID 66 (Q): HA 4.028 4.028 4.165 -0.137
RESID 66 (Q): CA 55.796 55.796 57.669 -1.873
RESID 66 (Q): CB 29.299 29.299 28.869 0.430
RESID 66 (Q): H 7.906 7.906 7.570 0.336
RESID 67 (K): N 124.357 124.357 119.178 5.179
RESID 67 (K): HA 4.316 4.316 4.402 -0.086
RESID 67 (K): CA 54.596 54.596 55.194 -0.598
RESID 67 (K): CB 32.457 32.457 32.579 -0.122
RESID 67 (K): H 7.963 7.963 7.764 0.199
N HA C CA CB H
RESID 3 (R): 2.702 -0.819 ----- 0.153 -1.378 0.299
RESID 4 (K): 4.451 -0.173 ----- -0.283 -0.146 0.162
RESID 5 (N): 3.479 -0.308 ----- 1.255 0.078 1.286
RESID 6 (R): 2.683 -0.127 ----- -0.445 0.367 -0.385
RESID 7 (R): 0.502 -0.363 ----- -1.643 0.256 -0.537
RESID 8 (E): 1.382 -0.336 ----- -0.648 0.693 -0.902
RESID 9 (R): 2.726 -0.031 ----- -1.494 0.690 0.055
RESID 10 (T): 9.139 -0.309 ----- 1.176 1.050 0.765
RESID 11 (T): 5.248 -0.045 ----- -2.648 1.126 -0.479
RESID 12 (Y): 7.169 -0.333 ----- 1.167 0.475 0.945
RESID 13 (S): 2.075 -0.521 ----- 1.235 0.423 0.749
RESID 14 (R): 1.290 -0.501 ----- 1.465 -0.647 -0.051
RESID 15 (Q): -1.414 -0.067 ----- 0.358 0.522 0.628
RESID 16 (Q): 1.191 -0.388 ----- 0.862 0.617 -0.814
RESID 17 (L): 0.966 -1.221 ----- 1.919 -0.563 0.554
RESID 18 (E): -2.892 -0.413 ----- 0.189 -0.030 -0.097
RESID 19 (I): 2.433 -0.326 ----- -1.257 0.115 -0.582
RESID 20 (L): 5.181 -1.255 ----- 2.047 -1.711 0.235
RESID 21 (E): -1.158 -0.112 ----- -0.473 -0.652 0.150
RESID 22 (T): 2.789 -0.528 ----- 1.349 -1.094 -0.763
RESID 23 (L): 0.243 0.034 ----- 0.081 -1.268 -0.176
RESID 24 (F): 1.419 0.175 ----- 0.450 0.047 0.548
RESID 25 (N): -1.953 -0.206 ----- 0.111 -0.145 0.022
RESID 26 (E): 1.760 -0.166 ----- 0.045 -0.101 -0.558
RESID 27 (T): 8.478 -0.304 ----- -1.834 -0.867 0.675
RESID 28 (Q): 3.351 -0.842 ----- 2.033 -1.121 -0.172
RESID 29 (Y): -7.725 -0.445 ----- 1.727 1.052 0.040
RESID 30 (P): ----- -0.273 ----- -0.545 1.142 -----
RESID 31 (D): 0.584 -0.589 ----- 0.171 -1.082 0.490
RESID 32 (V): 0.100 -0.553 ----- 1.364 -0.187 -0.154
RESID 33 (F): 1.267 -0.249 ----- -0.890 -0.875 -1.523
RESID 34 (A): 2.012 -0.176 ----- 0.677 -0.455 0.043
RESID 35 (R): -2.263 -0.254 ----- 1.542 1.598 0.255
RESID 36 (E): 0.826 -0.289 ----- 1.063 -0.018 0.029
RESID 37 (R): 0.089 -0.176 ----- 0.754 -0.599 0.190
RESID 38 (V): 1.547 0.062 ----- 0.233 0.489 -0.449
RESID 39 (A): 2.190 -0.246 ----- 1.461 0.014 0.257
RESID 40 (D): -0.292 -0.452 ----- 1.442 0.202 -0.515
RESID 41 (Q): 1.257 -0.412 ----- 1.794 -0.020 -0.254
RESID 42 (I): -2.692 0.185 ----- -0.170 -0.405 0.587
RESID 43 (R): -0.020 -0.313 ----- 0.301 -1.747 0.061
RESID 44 (L): -0.434 -0.157 ----- 0.085 2.394 -0.684
RESID 45 (Q): -1.660 -0.147 ----- -0.595 0.297 -0.313
RESID 46 (E): 1.439 -0.493 ----- 2.009 -0.808 0.134
RESID 47 (S): -0.353 -0.553 ----- 1.967 -1.333 0.385
RESID 48 (R): 0.702 -0.236 ----- 0.133 -0.279 -0.760
RESID 49 (I): 0.358 -0.171 ----- 0.059 -0.927 -0.557
RESID 50 (Q): 0.133 0.027 ----- 1.332 0.530 -0.308
RESID 51 (V): 5.032 -0.477 ----- 1.842 1.153 -0.564
RESID 52 (W): 0.387 -0.809 ----- 3.566 -1.456 0.743
RESID 53 (F): -2.787 -0.765 ----- 4.026 0.392 0.274
RESID 54 (K): 2.287 -0.125 ----- 3.584 -0.186 0.396
RESID 55 (N): -0.436 -0.184 ----- -1.138 -0.855 -0.446
RESID 56 (R): 5.363 -0.876 ----- -0.988 -2.678 -0.009
RESID 57 (R): 0.465 0.430 ----- 2.851 2.139 0.737
RESID 58 (A): 2.229 -0.546 ----- 1.596 -1.343 -0.876
RESID 59 (K): -1.188 -0.268 ----- 1.200 0.858 -0.197
RESID 60 (Y): 1.452 0.084 ----- 0.996 1.358 0.008
RESID 61 (R): 0.423 0.364 ----- 0.971 0.641 0.488
RESID 62 (L): -2.524 -0.086 ----- -0.741 0.590 -0.424
RESID 63 (Q): 1.937 -0.102 ----- -1.048 1.086 -0.306
RESID 64 (E): -1.025 -0.185 ----- -1.596 0.711 0.045
RESID 65 (K): 3.745 -0.093 ----- -1.103 0.474 0.037
RESID 66 (Q): 0.663 -0.137 ----- -1.873 0.430 0.336
RESID 67 (K): 5.179 -0.086 ----- -0.598 -0.122 0.199
DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 64 Average Difference: -1.274 +/- 2.787 ppm
DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 66 Average Difference: 0.300 +/- 0.312 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.455 ppm Count: 66 Average Difference: -0.497 +/- 1.378 ppm
DATA CS_STAT_INFO CB RMS: 0.999 ppm Count: 66 Average Difference: -0.022 +/- 1.006 ppm
DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 64 Average Difference: 0.016 +/- 0.526 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.682 -0.448
RESID 2 (P): CA 63.216 63.216 62.726 0.490
RESID 2 (P): CB 32.566 32.566 32.363 0.203
RESID 3 (R): N 122.101 122.101 120.910 1.191
RESID 3 (R): HA 4.051 4.051 4.984 -0.933
RESID 3 (R): CA 56.508 56.508 55.856 0.652
RESID 3 (R): CB 30.742 30.742 34.286 -3.544
RESID 3 (R): H 8.377 8.377 9.486 -1.109
RESID 4 (K): N 123.421 123.421 119.650 3.771
RESID 4 (K): HA 4.020 4.020 4.443 -0.423
RESID 4 (K): CA 56.582 56.582 55.715 0.867
RESID 4 (K): CB 33.202 33.202 34.849 -1.647
RESID 4 (K): H 8.278 8.278 8.580 -0.302
RESID 5 (N): N 120.133 120.133 117.325 2.808
RESID 5 (N): HA 4.420 4.420 4.400 0.020
RESID 5 (N): CA 53.372 53.372 55.371 -1.999
RESID 5 (N): CB 38.896 38.896 38.429 0.467
RESID 5 (N): H 8.318 8.318 8.521 -0.203
RESID 6 (R): N 121.990 121.990 118.597 3.393
RESID 6 (R): HA 4.039 4.039 4.428 -0.389
RESID 6 (R): CA 56.539 56.539 54.438 2.101
RESID 6 (R): CB 30.729 30.729 30.652 0.077
RESID 6 (R): H 8.185 8.185 7.555 0.630
RESID 7 (R): N 122.520 122.520 121.577 0.943
RESID 7 (R): HA 4.010 4.010 4.500 -0.490
RESID 7 (R): CA 56.473 56.473 55.536 0.937
RESID 7 (R): CB 30.901 30.901 31.087 -0.186
RESID 7 (R): H 8.237 8.237 8.654 -0.417
RESID 8 (E): N 121.543 121.543 123.393 -1.850
RESID 8 (E): HA 4.019 4.019 4.466 -0.447
RESID 8 (E): CA 56.546 56.546 56.419 0.127
RESID 8 (E): CB 30.559 30.559 30.320 0.239
RESID 8 (E): H 7.971 7.971 8.821 -0.850
RESID 9 (R): N 122.730 122.730 119.690 3.040
RESID 9 (R): HA 4.151 4.151 3.921 0.230
RESID 9 (R): CA 56.395 56.395 58.736 -2.341
RESID 9 (R): CB 30.953 30.953 30.216 0.737
RESID 9 (R): H 8.290 8.290 8.575 -0.285
RESID 10 (T): N 116.410 116.410 106.924 9.486
RESID 10 (T): HA 4.073 4.073 4.366 -0.293
RESID 10 (T): CA 62.073 62.073 61.014 1.059
RESID 10 (T): CB 70.102 70.102 69.605 0.497
RESID 10 (T): H 8.132 8.132 7.367 0.765
RESID 11 (T): N 117.607 117.607 113.319 4.288
RESID 11 (T): HA 4.101 4.101 4.079 0.022
RESID 11 (T): CA 61.581 61.581 64.284 -2.704
RESID 11 (T): CB 70.193 70.193 69.114 1.079
RESID 11 (T): H 7.868 7.868 8.250 -0.382
RESID 12 (Y): N 122.200 122.200 114.190 8.010
RESID 12 (Y): HA 4.598 4.598 4.779 -0.181
RESID 12 (Y): CA 57.101 57.101 56.215 0.886
RESID 12 (Y): CB 40.517 40.517 39.143 1.374
RESID 12 (Y): H 8.053 8.053 7.298 0.755
RESID 13 (S): N 119.084 119.084 117.190 1.894
RESID 13 (S): HA 4.340 4.340 4.852 -0.512
RESID 13 (S): CA 56.906 56.906 56.233 0.673
RESID 13 (S): CB 65.860 65.860 65.623 0.237
RESID 13 (S): H 8.976 8.976 8.477 0.499
RESID 14 (R): N 121.463 121.463 122.310 -0.847
RESID 14 (R): HA 3.750 3.750 4.327 -0.577
RESID 14 (R): CA 59.978 59.978 58.514 1.464
RESID 14 (R): CB 29.445 29.445 30.303 -0.858
RESID 14 (R): H 8.824 8.824 8.940 -0.116
RESID 15 (Q): N 117.760 117.760 120.088 -2.328
RESID 15 (Q): HA 3.817 3.817 3.924 -0.107
RESID 15 (Q): CA 59.606 59.606 59.656 -0.050
RESID 15 (Q): CB 28.230 28.230 27.672 0.558
RESID 15 (Q): H 8.341 8.341 8.774 -0.433
RESID 16 (Q): N 117.933 117.933 116.138 1.795
RESID 16 (Q): HA 3.502 3.502 4.073 -0.571
RESID 16 (Q): CA 59.533 59.533 58.562 0.971
RESID 16 (Q): CB 28.430 28.430 27.792 0.638
RESID 16 (Q): H 7.487 7.487 8.692 -1.205
RESID 17 (L): N 117.025 117.025 116.852 0.173
RESID 17 (L): HA 3.372 3.372 4.426 -1.054
RESID 17 (L): CA 57.761 57.761 55.689 2.072
RESID 17 (L): CB 41.492 41.492 41.704 -0.212
RESID 17 (L): H 8.070 8.070 7.268 0.802
RESID 18 (E): N 118.469 118.469 121.364 -2.895
RESID 18 (E): HA 3.730 3.730 4.140 -0.410
RESID 18 (E): CA 59.767 59.767 59.577 0.190
RESID 18 (E): CB 29.551 29.551 29.573 -0.022
RESID 18 (E): H 7.857 7.857 7.997 -0.140
RESID 19 (I): N 121.154 121.154 118.670 2.484
RESID 19 (I): HA 3.420 3.420 3.755 -0.335
RESID 19 (I): CA 64.537 64.537 65.764 -1.227
RESID 19 (I): CB 37.691 37.691 37.572 0.119
RESID 19 (I): H 7.076 7.076 7.659 -0.583
RESID 20 (L): N 122.911 122.911 117.235 5.676
RESID 20 (L): HA 3.324 3.324 4.539 -1.215
RESID 20 (L): CA 58.717 58.717 56.757 1.960
RESID 20 (L): CB 38.562 38.562 40.114 -1.552
RESID 20 (L): H 7.600 7.600 7.268 0.332
RESID 21 (E): N 118.448 118.448 120.098 -1.650
RESID 21 (E): HA 4.012 4.012 4.142 -0.130
RESID 21 (E): CA 58.928 58.928 59.480 -0.552
RESID 21 (E): CB 29.141 29.141 29.613 -0.472
RESID 21 (E): H 8.354 8.354 8.153 0.201
RESID 22 (T): N 116.336 116.336 112.959 3.377
RESID 22 (T): HA 3.745 3.745 4.356 -0.611
RESID 22 (T): CA 67.433 67.433 65.037 2.396
RESID 22 (T): CB 68.490 68.490 69.256 -0.766
RESID 22 (T): H 7.703 7.703 8.479 -0.776
RESID 23 (L): N 123.532 123.532 123.110 0.422
RESID 23 (L): HA 4.199 4.199 4.217 -0.018
RESID 23 (L): CA 58.295 58.295 58.228 0.067
RESID 23 (L): CB 40.837 40.837 42.013 -1.175
RESID 23 (L): H 7.501 7.501 7.628 -0.127
RESID 24 (F): N 120.756 120.756 118.666 2.090
RESID 24 (F): HA 4.435 4.435 4.300 0.135
RESID 24 (F): CA 61.332 61.332 60.709 0.623
RESID 24 (F): CB 38.978 38.978 38.886 0.092
RESID 24 (F): H 8.708 8.708 8.071 0.637
RESID 25 (N): N 113.604 113.604 115.727 -2.123
RESID 25 (N): HA 4.074 4.074 4.298 -0.224
RESID 25 (N): CA 55.349 55.349 54.840 0.509
RESID 25 (N): CB 38.800 38.800 38.963 -0.163
RESID 25 (N): H 7.827 7.827 7.792 0.035
RESID 26 (E): N 120.985 120.985 119.384 1.601
RESID 26 (E): HA 3.971 3.971 4.115 -0.144
RESID 26 (E): CA 58.501 58.501 58.563 -0.062
RESID 26 (E): CB 30.088 30.088 30.395 -0.307
RESID 26 (E): H 7.532 7.532 7.963 -0.431
RESID 27 (T): N 115.986 115.986 108.324 7.662
RESID 27 (T): HA 4.085 4.085 4.383 -0.298
RESID 27 (T): CA 59.365 59.365 61.281 -1.916
RESID 27 (T): CB 69.151 69.151 69.201 -0.050
RESID 27 (T): H 8.719 8.719 7.914 0.805
RESID 28 (Q): N 122.144 122.144 119.529 2.615
RESID 28 (Q): HA 3.654 3.654 4.486 -0.832
RESID 28 (Q): CA 57.220 57.220 55.412 1.808
RESID 28 (Q): CB 27.060 27.060 28.721 -1.661
RESID 28 (Q): H 7.963 7.963 8.057 -0.094
RESID 29 (Y): N 114.355 114.355 120.557 -6.202
RESID 29 (Y): HA 4.429 4.429 4.839 -0.410
RESID 29 (Y): CA 55.457 55.457 53.244 2.213
RESID 29 (Y): CB 38.997 38.997 37.760 1.237
RESID 29 (Y): H 7.680 7.680 7.748 -0.068
RESID 30 (P): HA 4.074 4.074 4.327 -0.253
RESID 30 (P): CA 62.403 62.403 63.051 -0.648
RESID 30 (P): CB 31.686 31.686 30.887 0.799
RESID 31 (D): N 123.957 123.957 121.828 2.129
RESID 31 (D): HA 4.191 4.191 4.925 -0.734
RESID 31 (D): CA 52.813 52.813 51.495 1.318
RESID 31 (D): CB 41.087 41.087 44.836 -3.749
RESID 31 (D): H 8.496 8.496 8.051 0.445
RESID 32 (V): N 117.950 117.950 118.100 -0.150
RESID 32 (V): HA 3.198 3.198 3.721 -0.523
RESID 32 (V): CA 66.250 66.250 66.078 0.172
RESID 32 (V): CB 31.493 31.493 31.764 -0.271
RESID 32 (V): H 8.162 8.162 8.358 -0.196
RESID 33 (F): N 120.199 120.199 118.255 1.944
RESID 33 (F): HA 4.036 4.036 4.259 -0.223
RESID 33 (F): CA 60.514 60.514 61.041 -0.527
RESID 33 (F): CB 37.933 37.933 38.676 -0.743
RESID 33 (F): H 6.841 6.841 8.342 -1.501
RESID 34 (A): N 123.742 123.742 121.907 1.835
RESID 34 (A): HA 3.882 3.882 4.036 -0.154
RESID 34 (A): CA 55.142 55.142 54.607 0.535
RESID 34 (A): CB 18.559 18.559 18.961 -0.402
RESID 34 (A): H 8.139 8.139 8.069 0.070
RESID 35 (R): N 116.197 116.197 118.479 -2.282
RESID 35 (R): HA 3.554 3.554 3.852 -0.298
RESID 35 (R): CA 60.747 60.747 59.192 1.555
RESID 35 (R): CB 31.170 31.170 29.607 1.563
RESID 35 (R): H 8.281 8.281 7.938 0.343
RESID 36 (E): N 119.133 119.133 118.310 0.823
RESID 36 (E): HA 3.697 3.697 3.989 -0.292
RESID 36 (E): CA 59.710 59.710 58.691 1.019
RESID 36 (E): CB 29.450 29.450 29.480 -0.030
RESID 36 (E): H 8.382 8.382 8.469 -0.087
RESID 37 (R): N 119.597 119.597 118.755 0.842
RESID 37 (R): HA 3.912 3.912 4.104 -0.192
RESID 37 (R): CA 59.693 59.693 58.913 0.780
RESID 37 (R): CB 30.003 30.003 30.545 -0.542
RESID 37 (R): H 7.707 7.707 7.542 0.165
RESID 38 (V): N 119.099 119.099 118.118 0.981
RESID 38 (V): HA 3.775 3.775 3.701 0.074
RESID 38 (V): CA 65.819 65.819 65.447 0.372
RESID 38 (V): CB 31.643 31.643 30.716 0.927
RESID 38 (V): H 7.630 7.630 7.918 -0.288
RESID 39 (A): N 124.624 124.624 122.342 2.282
RESID 39 (A): HA 3.691 3.691 3.924 -0.233
RESID 39 (A): CA 56.414 56.414 55.040 1.374
RESID 39 (A): CB 18.250 18.250 18.137 0.113
RESID 39 (A): H 8.196 8.196 7.876 0.320
RESID 40 (D): N 115.786 115.786 116.293 -0.507
RESID 40 (D): HA 4.197 4.197 4.556 -0.359
RESID 40 (D): CA 56.815 56.815 55.931 0.884
RESID 40 (D): CB 41.307 41.307 41.019 0.288
RESID 40 (D): H 7.510 7.510 8.073 -0.563
RESID 41 (Q): N 118.952 118.952 118.954 -0.002
RESID 41 (Q): HA 3.835 3.835 4.168 -0.334
RESID 41 (Q): CA 59.319 59.319 57.928 1.391
RESID 41 (Q): CB 29.565 29.565 29.384 0.181
RESID 41 (Q): H 7.643 7.643 7.845 -0.202
RESID 42 (I): N 108.381 108.381 112.076 -3.695
RESID 42 (I): HA 4.392 4.392 4.359 0.033
RESID 42 (I): CA 60.792 60.792 61.048 -0.256
RESID 42 (I): CB 38.442 38.442 38.919 -0.477
RESID 42 (I): H 8.076 8.076 7.658 0.418
RESID 43 (R): N 119.055 119.055 118.958 0.097
RESID 43 (R): HA 3.738 3.738 4.041 -0.303
RESID 43 (R): CA 56.823 56.823 56.399 0.424
RESID 43 (R): CB 26.066 26.066 27.636 -1.570
RESID 43 (R): H 7.588 7.588 7.592 -0.004
RESID 44 (L): N 119.135 119.135 119.987 -0.852
RESID 44 (L): HA 4.568 4.568 4.600 -0.032
RESID 44 (L): CA 52.996 52.996 53.548 -0.552
RESID 44 (L): CB 47.600 47.600 44.869 2.731
RESID 44 (L): H 7.648 7.648 8.447 -0.799
RESID 45 (Q): N 118.784 118.784 120.276 -1.492
RESID 45 (Q): HA 4.065 4.065 4.292 -0.227
RESID 45 (Q): CA 56.327 56.327 56.278 0.049
RESID 45 (Q): CB 29.802 29.802 29.535 0.267
RESID 45 (Q): H 8.107 8.107 8.408 -0.301
RESID 46 (E): N 125.074 125.074 125.829 -0.755
RESID 46 (E): HA 3.543 3.543 3.987 -0.444
RESID 46 (E): CA 61.163 61.163 59.649 1.514
RESID 46 (E): CB 28.636 28.636 29.185 -0.549
RESID 46 (E): H 9.097 9.097 8.820 0.277
RESID 47 (S): N 113.706 113.706 114.224 -0.518
RESID 47 (S): HA 3.828 3.828 4.374 -0.546
RESID 47 (S): CA 61.464 61.464 60.558 0.906
RESID 47 (S): CB 61.867 61.867 62.835 -0.968
RESID 47 (S): H 8.533 8.533 8.250 0.283
RESID 48 (R): N 121.795 121.795 121.931 -0.136
RESID 48 (R): HA 4.048 4.048 4.366 -0.318
RESID 48 (R): CA 58.156 58.156 57.714 0.442
RESID 48 (R): CB 29.475 29.475 29.734 -0.259
RESID 48 (R): H 7.153 7.153 7.907 -0.754
RESID 49 (I): N 121.647 121.647 121.287 0.360
RESID 49 (I): HA 3.635 3.635 3.886 -0.251
RESID 49 (I): CA 64.513 64.513 64.258 0.255
RESID 49 (I): CB 36.823 36.823 37.745 -0.922
RESID 49 (I): H 7.613 7.613 8.419 -0.806
RESID 50 (Q): N 118.579 118.579 118.510 0.069
RESID 50 (Q): HA 4.133 4.133 4.106 0.027
RESID 50 (Q): CA 60.473 60.473 59.079 1.394
RESID 50 (Q): CB 29.032 29.032 28.480 0.552
RESID 50 (Q): H 8.051 8.051 8.209 -0.158
RESID 51 (V): N 120.580 120.580 114.739 5.841
RESID 51 (V): HA 3.443 3.443 3.925 -0.482
RESID 51 (V): CA 67.087 67.087 65.547 1.540
RESID 51 (V): CB 32.278 32.278 31.504 0.774
RESID 51 (V): H 7.372 7.372 7.745 -0.373
RESID 52 (W): N 121.485 121.485 120.944 0.541
RESID 52 (W): HA 3.774 3.774 4.620 -0.846
RESID 52 (W): CA 63.502 63.502 59.980 3.522
RESID 52 (W): CB 28.388 28.388 29.811 -1.423
RESID 52 (W): H 8.135 8.135 7.426 0.709
RESID 53 (F): N 118.122 118.122 121.190 -3.068
RESID 53 (F): HA 3.421 3.421 4.187 -0.766
RESID 53 (F): CA 63.987 63.987 60.465 3.522
RESID 53 (F): CB 39.352 39.352 38.777 0.575
RESID 53 (F): H 8.764 8.764 8.358 0.406
RESID 54 (K): N 120.838 120.838 118.670 2.168
RESID 54 (K): HA 3.715 3.715 3.835 -0.120
RESID 54 (K): CA 60.677 60.677 57.509 3.168
RESID 54 (K): CB 32.191 32.191 32.373 -0.181
RESID 54 (K): H 7.947 7.947 7.525 0.422
RESID 55 (N): N 118.986 118.986 119.783 -0.797
RESID 55 (N): HA 4.121 4.121 4.520 -0.399
RESID 55 (N): CA 55.695 55.695 56.470 -0.775
RESID 55 (N): CB 37.740 37.740 38.325 -0.585
RESID 55 (N): H 7.953 7.953 8.394 -0.441
RESID 56 (R): N 124.991 124.991 119.167 5.824
RESID 56 (R): HA 3.282 3.282 4.119 -0.837
RESID 56 (R): CA 56.848 56.848 58.033 -1.185
RESID 56 (R): CB 27.672 27.672 30.205 -2.533
RESID 56 (R): H 8.263 8.263 8.270 -0.007
RESID 57 (R): N 120.173 120.173 120.034 0.139
RESID 57 (R): HA 3.789 3.789 3.344 0.445
RESID 57 (R): CA 61.179 61.179 57.974 3.204
RESID 57 (R): CB 31.525 31.525 28.906 2.619
RESID 57 (R): H 8.343 8.343 7.560 0.783
RESID 58 (A): N 121.602 121.602 119.278 2.324
RESID 58 (A): HA 3.911 3.911 4.478 -0.567
RESID 58 (A): CA 55.341 55.341 53.752 1.589
RESID 58 (A): CB 17.776 17.776 19.139 -1.363
RESID 58 (A): H 7.179 7.179 8.007 -0.828
RESID 59 (K): N 119.515 119.515 120.765 -1.250
RESID 59 (K): HA 3.730 3.730 4.000 -0.270
RESID 59 (K): CA 59.325 59.325 58.157 1.168
RESID 59 (K): CB 32.573 32.573 31.704 0.869
RESID 59 (K): H 7.463 7.463 7.674 -0.211
RESID 60 (Y): N 120.152 120.152 119.315 0.837
RESID 60 (Y): HA 4.160 4.160 4.117 0.043
RESID 60 (Y): CA 61.014 61.014 60.089 0.925
RESID 60 (Y): CB 38.810 38.810 37.552 1.258
RESID 60 (Y): H 7.874 7.874 7.896 -0.022
RESID 61 (R): N 118.122 118.122 118.839 -0.717
RESID 61 (R): HA 3.831 3.831 3.570 0.261
RESID 61 (R): CA 59.199 59.199 57.849 1.349
RESID 61 (R): CB 30.310 30.310 29.568 0.742
RESID 61 (R): H 7.943 7.943 7.547 0.396
RESID 62 (L): N 119.191 119.191 120.335 -1.144
RESID 62 (L): HA 3.930 3.930 4.096 -0.166
RESID 62 (L): CA 57.121 57.121 57.641 -0.520
RESID 62 (L): CB 42.109 42.109 41.417 0.692
RESID 62 (L): H 7.407 7.407 7.420 -0.013
RESID 63 (Q): N 118.201 118.201 117.018 1.183
RESID 63 (Q): HA 3.873 3.873 4.065 -0.192
RESID 63 (Q): CA 57.338 57.338 58.354 -1.016
RESID 63 (Q): CB 28.871 28.871 28.419 0.452
RESID 63 (Q): H 7.676 7.676 8.415 -0.739
RESID 64 (E): N 120.152 120.152 121.877 -1.725
RESID 64 (E): HA 3.800 3.800 3.956 -0.156
RESID 64 (E): CA 57.503 57.503 59.276 -1.774
RESID 64 (E): CB 30.187 30.187 29.335 0.852
RESID 64 (E): H 7.808 7.808 7.749 0.059
RESID 65 (K): N 120.364 120.364 116.513 3.851
RESID 65 (K): HA 3.986 3.986 4.118 -0.132
RESID 65 (K): CA 56.871 56.871 57.828 -0.957
RESID 65 (K): CB 32.473 32.473 31.927 0.546
RESID 65 (K): H 7.695 7.695 7.490 0.205
RESID 66 (Q): N 120.265 120.265 119.210 1.055
RESID 66 (Q): HA 4.028 4.028 4.079 -0.051
RESID 66 (Q): CA 55.796 55.796 57.711 -1.915
RESID 66 (Q): CB 29.299 29.299 29.061 0.238
RESID 66 (Q): H 7.906 7.906 7.551 0.355
RESID 67 (K): N 124.357 124.357 119.181 5.176
RESID 67 (K): HA 4.316 4.316 4.205 0.111
RESID 67 (K): CA 54.596 54.596 55.833 -1.237
RESID 67 (K): CB 32.457 32.457 31.746 0.711
RESID 67 (K): H 7.963 7.963 7.986 -0.023
N HA C CA CB H
RESID 3 (R): 1.191 -0.933 ----- 0.652 -3.544 -1.109
RESID 4 (K): 3.771 -0.423 ----- 0.867 -1.647 -0.302
RESID 5 (N): 2.808 0.020 ----- -1.999 0.467 -0.203
RESID 6 (R): 3.393 -0.389 ----- 2.101 0.077 0.630
RESID 7 (R): 0.943 -0.490 ----- 0.937 -0.186 -0.417
RESID 8 (E): -1.850 -0.447 ----- 0.127 0.239 -0.850
RESID 9 (R): 3.040 0.230 ----- -2.341 0.737 -0.285
RESID 10 (T): 9.486 -0.293 ----- 1.059 0.497 0.765
RESID 11 (T): 4.288 0.022 ----- -2.704 1.079 -0.382
RESID 12 (Y): 8.010 -0.181 ----- 0.886 1.374 0.755
RESID 13 (S): 1.894 -0.512 ----- 0.673 0.237 0.499
RESID 14 (R): -0.847 -0.577 ----- 1.464 -0.858 -0.116
RESID 15 (Q): -2.328 -0.107 ----- -0.050 0.558 -0.433
RESID 16 (Q): 1.795 -0.571 ----- 0.971 0.638 -1.205
RESID 17 (L): 0.173 -1.054 ----- 2.072 -0.212 0.802
RESID 18 (E): -2.895 -0.410 ----- 0.190 -0.022 -0.140
RESID 19 (I): 2.484 -0.335 ----- -1.227 0.119 -0.583
RESID 20 (L): 5.676 -1.215 ----- 1.960 -1.552 0.332
RESID 21 (E): -1.650 -0.130 ----- -0.552 -0.472 0.201
RESID 22 (T): 3.377 -0.611 ----- 2.396 -0.766 -0.776
RESID 23 (L): 0.422 -0.018 ----- 0.067 -1.175 -0.127
RESID 24 (F): 2.090 0.135 ----- 0.623 0.092 0.637
RESID 25 (N): -2.123 -0.224 ----- 0.509 -0.163 0.035
RESID 26 (E): 1.601 -0.144 ----- -0.062 -0.307 -0.431
RESID 27 (T): 7.662 -0.298 ----- -1.916 -0.050 0.805
RESID 28 (Q): 2.615 -0.832 ----- 1.808 -1.661 -0.094
RESID 29 (Y): -6.202 -0.410 ----- 2.213 1.237 -0.068
RESID 30 (P): ----- -0.253 ----- -0.648 0.799 -----
RESID 31 (D): 2.129 -0.734 ----- 1.318 -3.749 0.445
RESID 32 (V): -0.150 -0.523 ----- 0.172 -0.271 -0.196
RESID 33 (F): 1.944 -0.223 ----- -0.527 -0.743 -1.501
RESID 34 (A): 1.835 -0.154 ----- 0.535 -0.402 0.070
RESID 35 (R): -2.282 -0.298 ----- 1.555 1.563 0.343
RESID 36 (E): 0.823 -0.292 ----- 1.019 -0.030 -0.087
RESID 37 (R): 0.842 -0.192 ----- 0.780 -0.542 0.165
RESID 38 (V): 0.981 0.074 ----- 0.372 0.927 -0.288
RESID 39 (A): 2.282 -0.233 ----- 1.374 0.113 0.320
RESID 40 (D): -0.507 -0.359 ----- 0.884 0.288 -0.563
RESID 41 (Q): -0.002 -0.334 ----- 1.391 0.181 -0.202
RESID 42 (I): -3.695 0.033 ----- -0.256 -0.477 0.418
RESID 43 (R): 0.097 -0.303 ----- 0.424 -1.570 -0.004
RESID 44 (L): -0.852 -0.032 ----- -0.552 2.731 -0.799
RESID 45 (Q): -1.492 -0.227 ----- 0.049 0.267 -0.301
RESID 46 (E): -0.755 -0.444 ----- 1.514 -0.549 0.277
RESID 47 (S): -0.518 -0.546 ----- 0.906 -0.968 0.283
RESID 48 (R): -0.136 -0.318 ----- 0.442 -0.259 -0.754
RESID 49 (I): 0.360 -0.251 ----- 0.255 -0.922 -0.806
RESID 50 (Q): 0.069 0.027 ----- 1.394 0.552 -0.158
RESID 51 (V): 5.841 -0.482 ----- 1.540 0.774 -0.373
RESID 52 (W): 0.541 -0.846 ----- 3.522 -1.423 0.709
RESID 53 (F): -3.068 -0.766 ----- 3.522 0.575 0.406
RESID 54 (K): 2.168 -0.120 ----- 3.168 -0.181 0.422
RESID 55 (N): -0.797 -0.399 ----- -0.775 -0.585 -0.441
RESID 56 (R): 5.824 -0.837 ----- -1.185 -2.533 -0.007
RESID 57 (R): 0.139 0.445 ----- 3.204 2.619 0.783
RESID 58 (A): 2.324 -0.567 ----- 1.589 -1.363 -0.828
RESID 59 (K): -1.250 -0.270 ----- 1.168 0.869 -0.211
RESID 60 (Y): 0.837 0.043 ----- 0.925 1.258 -0.022
RESID 61 (R): -0.717 0.261 ----- 1.349 0.742 0.396
RESID 62 (L): -1.144 -0.166 ----- -0.520 0.692 -0.013
RESID 63 (Q): 1.183 -0.192 ----- -1.016 0.452 -0.739
RESID 64 (E): -1.725 -0.156 ----- -1.774 0.852 0.059
RESID 65 (K): 3.851 -0.132 ----- -0.957 0.546 0.205
RESID 66 (Q): 1.055 -0.051 ----- -1.915 0.238 0.355
RESID 67 (K): 5.176 0.111 ----- -1.237 0.711 -0.023
DATA CS_STAT_INFO N RMS: 3.043 ppm Count: 64 Average Difference: -1.094 +/- 2.862 ppm
DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 66 Average Difference: 0.308 +/- 0.314 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.463 ppm Count: 66 Average Difference: -0.519 +/- 1.378 ppm
DATA CS_STAT_INFO CB RMS: 1.139 ppm Count: 66 Average Difference: 0.059 +/- 1.146 ppm
DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 64 Average Difference: 0.074 +/- 0.527 ppm
############################################################################
For conformer 19:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.408 -0.174
RESID 2 (P): CA 63.216 63.216 62.744 0.472
RESID 2 (P): CB 32.566 32.566 30.084 2.482
RESID 3 (R): N 122.101 122.101 117.747 4.354
RESID 3 (R): HA 4.051 4.051 4.325 -0.274
RESID 3 (R): CA 56.508 56.508 55.815 0.693
RESID 3 (R): CB 30.742 30.742 30.825 -0.083
RESID 3 (R): H 8.377 8.377 8.002 0.375
RESID 4 (K): N 123.421 123.421 121.352 2.069
RESID 4 (K): HA 4.020 4.020 4.361 -0.341
RESID 4 (K): CA 56.582 56.582 57.316 -0.735
RESID 4 (K): CB 33.202 33.202 33.449 -0.247
RESID 4 (K): H 8.278 8.278 8.601 -0.323
RESID 5 (N): N 120.133 120.133 115.137 4.996
RESID 5 (N): HA 4.420 4.420 5.117 -0.697
RESID 5 (N): CA 53.372 53.372 52.207 1.165
RESID 5 (N): CB 38.896 38.896 40.168 -1.272
RESID 5 (N): H 8.318 8.318 8.022 0.296
RESID 6 (R): N 121.990 121.990 119.725 2.265
RESID 6 (R): HA 4.039 4.039 3.958 0.081
RESID 6 (R): CA 56.539 56.539 58.483 -1.944
RESID 6 (R): CB 30.729 30.729 29.973 0.756
RESID 6 (R): H 8.185 8.185 8.595 -0.410
RESID 7 (R): N 122.520 122.520 121.487 1.033
RESID 7 (R): HA 4.010 4.010 4.193 -0.183
RESID 7 (R): CA 56.473 56.473 57.196 -0.723
RESID 7 (R): CB 30.901 30.901 31.107 -0.206
RESID 7 (R): H 8.237 8.237 8.291 -0.054
RESID 8 (E): N 121.543 121.543 117.213 4.330
RESID 8 (E): HA 4.019 4.019 3.896 0.123
RESID 8 (E): CA 56.546 56.546 55.165 1.381
RESID 8 (E): CB 30.559 30.559 30.826 -0.267
RESID 8 (E): H 7.971 7.971 8.079 -0.108
RESID 9 (R): N 122.730 122.730 119.688 3.042
RESID 9 (R): HA 4.151 4.151 4.107 0.044
RESID 9 (R): CA 56.395 56.395 58.418 -2.023
RESID 9 (R): CB 30.953 30.953 30.553 0.400
RESID 9 (R): H 8.290 8.290 8.674 -0.384
RESID 10 (T): N 116.410 116.410 106.664 9.746
RESID 10 (T): HA 4.073 4.073 4.277 -0.204
RESID 10 (T): CA 62.073 62.073 61.387 0.686
RESID 10 (T): CB 70.102 70.102 70.075 0.027
RESID 10 (T): H 8.132 8.132 7.369 0.763
RESID 11 (T): N 117.607 117.607 113.670 3.937
RESID 11 (T): HA 4.101 4.101 3.947 0.154
RESID 11 (T): CA 61.581 61.581 63.910 -2.329
RESID 11 (T): CB 70.193 70.193 69.277 0.916
RESID 11 (T): H 7.868 7.868 8.276 -0.408
RESID 12 (Y): N 122.200 122.200 118.810 3.390
RESID 12 (Y): HA 4.598 4.598 4.636 -0.038
RESID 12 (Y): CA 57.101 57.101 57.577 -0.476
RESID 12 (Y): CB 40.517 40.517 40.540 -0.023
RESID 12 (Y): H 8.053 8.053 7.863 0.190
RESID 13 (S): N 119.084 119.084 117.449 1.635
RESID 13 (S): HA 4.340 4.340 4.883 -0.543
RESID 13 (S): CA 56.906 56.906 56.928 -0.023
RESID 13 (S): CB 65.860 65.860 66.450 -0.590
RESID 13 (S): H 8.976 8.976 8.255 0.721
RESID 14 (R): N 121.463 121.463 121.863 -0.400
RESID 14 (R): HA 3.750 3.750 4.324 -0.574
RESID 14 (R): CA 59.978 59.978 58.494 1.484
RESID 14 (R): CB 29.445 29.445 30.323 -0.878
RESID 14 (R): H 8.824 8.824 8.807 0.017
RESID 15 (Q): N 117.760 117.760 119.578 -1.818
RESID 15 (Q): HA 3.817 3.817 3.949 -0.132
RESID 15 (Q): CA 59.606 59.606 60.345 -0.739
RESID 15 (Q): CB 28.230 28.230 27.641 0.589
RESID 15 (Q): H 8.341 8.341 8.625 -0.284
RESID 16 (Q): N 117.933 117.933 116.878 1.055
RESID 16 (Q): HA 3.502 3.502 4.035 -0.533
RESID 16 (Q): CA 59.533 59.533 58.528 1.005
RESID 16 (Q): CB 28.430 28.430 28.285 0.145
RESID 16 (Q): H 7.487 7.487 8.412 -0.925
RESID 17 (L): N 117.025 117.025 116.295 0.730
RESID 17 (L): HA 3.372 3.372 4.460 -1.088
RESID 17 (L): CA 57.761 57.761 55.656 2.106
RESID 17 (L): CB 41.492 41.492 42.240 -0.748
RESID 17 (L): H 8.070 8.070 7.610 0.460
RESID 18 (E): N 118.469 118.469 121.224 -2.755
RESID 18 (E): HA 3.730 3.730 4.159 -0.429
RESID 18 (E): CA 59.767 59.767 59.389 0.378
RESID 18 (E): CB 29.551 29.551 29.522 0.029
RESID 18 (E): H 7.857 7.857 7.977 -0.120
RESID 19 (I): N 121.154 121.154 118.857 2.297
RESID 19 (I): HA 3.420 3.420 3.765 -0.345
RESID 19 (I): CA 64.537 64.537 65.825 -1.288
RESID 19 (I): CB 37.691 37.691 37.596 0.095
RESID 19 (I): H 7.076 7.076 7.736 -0.660
RESID 20 (L): N 122.911 122.911 117.255 5.656
RESID 20 (L): HA 3.324 3.324 4.558 -1.234
RESID 20 (L): CA 58.717 58.717 56.772 1.945
RESID 20 (L): CB 38.562 38.562 40.140 -1.578
RESID 20 (L): H 7.600 7.600 7.300 0.300
RESID 21 (E): N 118.448 118.448 119.022 -0.574
RESID 21 (E): HA 4.012 4.012 4.140 -0.128
RESID 21 (E): CA 58.928 58.928 59.352 -0.424
RESID 21 (E): CB 29.141 29.141 29.547 -0.406
RESID 21 (E): H 8.354 8.354 8.212 0.142
RESID 22 (T): N 116.336 116.336 113.197 3.139
RESID 22 (T): HA 3.745 3.745 4.335 -0.590
RESID 22 (T): CA 67.433 67.433 65.450 1.983
RESID 22 (T): CB 68.490 68.490 69.972 -1.482
RESID 22 (T): H 7.703 7.703 8.362 -0.659
RESID 23 (L): N 123.532 123.532 123.177 0.355
RESID 23 (L): HA 4.199 4.199 4.205 -0.006
RESID 23 (L): CA 58.295 58.295 58.074 0.221
RESID 23 (L): CB 40.837 40.837 42.068 -1.231
RESID 23 (L): H 7.501 7.501 7.703 -0.202
RESID 24 (F): N 120.756 120.756 119.163 1.593
RESID 24 (F): HA 4.435 4.435 4.260 0.175
RESID 24 (F): CA 61.332 61.332 60.919 0.413
RESID 24 (F): CB 38.978 38.978 39.027 -0.049
RESID 24 (F): H 8.708 8.708 8.266 0.442
RESID 25 (N): N 113.604 113.604 116.214 -2.610
RESID 25 (N): HA 4.074 4.074 4.417 -0.343
RESID 25 (N): CA 55.349 55.349 54.719 0.629
RESID 25 (N): CB 38.800 38.800 38.954 -0.154
RESID 25 (N): H 7.827 7.827 7.931 -0.104
RESID 26 (E): N 120.985 120.985 119.906 1.079
RESID 26 (E): HA 3.971 3.971 4.164 -0.193
RESID 26 (E): CA 58.501 58.501 58.307 0.194
RESID 26 (E): CB 30.088 30.088 30.432 -0.344
RESID 26 (E): H 7.532 7.532 7.851 -0.319
RESID 27 (T): N 115.986 115.986 107.860 8.126
RESID 27 (T): HA 4.085 4.085 4.501 -0.416
RESID 27 (T): CA 59.365 59.365 61.587 -2.222
RESID 27 (T): CB 69.151 69.151 69.949 -0.798
RESID 27 (T): H 8.719 8.719 8.009 0.710
RESID 28 (Q): N 122.144 122.144 120.380 1.764
RESID 28 (Q): HA 3.654 3.654 4.560 -0.906
RESID 28 (Q): CA 57.220 57.220 56.101 1.119
RESID 28 (Q): CB 27.060 27.060 28.447 -1.387
RESID 28 (Q): H 7.963 7.963 8.680 -0.717
RESID 29 (Y): N 114.355 114.355 120.468 -6.113
RESID 29 (Y): HA 4.429 4.429 4.891 -0.462
RESID 29 (Y): CA 55.457 55.457 54.430 1.027
RESID 29 (Y): CB 38.997 38.997 38.532 0.465
RESID 29 (Y): H 7.680 7.680 8.074 -0.394
RESID 30 (P): HA 4.074 4.074 4.286 -0.212
RESID 30 (P): CA 62.403 62.403 63.022 -0.619
RESID 30 (P): CB 31.686 31.686 30.770 0.916
RESID 31 (D): N 123.957 123.957 122.370 1.587
RESID 31 (D): HA 4.191 4.191 4.844 -0.653
RESID 31 (D): CA 52.813 52.813 53.003 -0.190
RESID 31 (D): CB 41.087 41.087 44.421 -3.334
RESID 31 (D): H 8.496 8.496 7.869 0.627
RESID 32 (V): N 117.950 117.950 119.867 -1.917
RESID 32 (V): HA 3.198 3.198 3.710 -0.512
RESID 32 (V): CA 66.250 66.250 66.019 0.231
RESID 32 (V): CB 31.493 31.493 31.666 -0.173
RESID 32 (V): H 8.162 8.162 8.563 -0.401
RESID 33 (F): N 120.199 120.199 119.076 1.123
RESID 33 (F): HA 4.036 4.036 4.158 -0.122
RESID 33 (F): CA 60.514 60.514 61.144 -0.630
RESID 33 (F): CB 37.933 37.933 38.161 -0.228
RESID 33 (F): H 6.841 6.841 8.513 -1.672
RESID 34 (A): N 123.742 123.742 121.187 2.555
RESID 34 (A): HA 3.882 3.882 4.054 -0.172
RESID 34 (A): CA 55.142 55.142 54.108 1.034
RESID 34 (A): CB 18.559 18.559 19.259 -0.700
RESID 34 (A): H 8.139 8.139 7.957 0.182
RESID 35 (R): N 116.197 116.197 118.366 -2.169
RESID 35 (R): HA 3.554 3.554 3.826 -0.272
RESID 35 (R): CA 60.747 60.747 59.213 1.534
RESID 35 (R): CB 31.170 31.170 29.589 1.581
RESID 35 (R): H 8.281 8.281 7.998 0.283
RESID 36 (E): N 119.133 119.133 118.159 0.974
RESID 36 (E): HA 3.697 3.697 3.996 -0.299
RESID 36 (E): CA 59.710 59.710 58.791 0.919
RESID 36 (E): CB 29.450 29.450 29.454 -0.004
RESID 36 (E): H 8.382 8.382 8.433 -0.051
RESID 37 (R): N 119.597 119.597 118.739 0.858
RESID 37 (R): HA 3.912 3.912 4.160 -0.248
RESID 37 (R): CA 59.693 59.693 58.923 0.770
RESID 37 (R): CB 30.003 30.003 30.634 -0.631
RESID 37 (R): H 7.707 7.707 7.578 0.129
RESID 38 (V): N 119.099 119.099 117.452 1.647
RESID 38 (V): HA 3.775 3.775 3.685 0.090
RESID 38 (V): CA 65.819 65.819 65.853 -0.034
RESID 38 (V): CB 31.643 31.643 30.979 0.664
RESID 38 (V): H 7.630 7.630 8.032 -0.402
RESID 39 (A): N 124.624 124.624 122.200 2.424
RESID 39 (A): HA 3.691 3.691 3.992 -0.301
RESID 39 (A): CA 56.414 56.414 55.044 1.370
RESID 39 (A): CB 18.250 18.250 18.187 0.063
RESID 39 (A): H 8.196 8.196 7.959 0.237
RESID 40 (D): N 115.786 115.786 115.844 -0.058
RESID 40 (D): HA 4.197 4.197 4.652 -0.455
RESID 40 (D): CA 56.815 56.815 56.141 0.674
RESID 40 (D): CB 41.307 41.307 41.253 0.054
RESID 40 (D): H 7.510 7.510 8.196 -0.686
RESID 41 (Q): N 118.952 118.952 118.136 0.816
RESID 41 (Q): HA 3.835 3.835 4.228 -0.393
RESID 41 (Q): CA 59.319 59.319 58.031 1.288
RESID 41 (Q): CB 29.565 29.565 29.482 0.083
RESID 41 (Q): H 7.643 7.643 7.827 -0.184
RESID 42 (I): N 108.381 108.381 113.252 -4.871
RESID 42 (I): HA 4.392 4.392 4.282 0.110
RESID 42 (I): CA 60.792 60.792 60.978 -0.186
RESID 42 (I): CB 38.442 38.442 38.661 -0.219
RESID 42 (I): H 8.076 8.076 7.684 0.392
RESID 43 (R): N 119.055 119.055 119.140 -0.085
RESID 43 (R): HA 3.738 3.738 4.074 -0.336
RESID 43 (R): CA 56.823 56.823 56.547 0.276
RESID 43 (R): CB 26.066 26.066 28.000 -1.934
RESID 43 (R): H 7.588 7.588 7.565 0.023
RESID 44 (L): N 119.135 119.135 119.206 -0.071
RESID 44 (L): HA 4.568 4.568 4.670 -0.102
RESID 44 (L): CA 52.996 52.996 53.563 -0.567
RESID 44 (L): CB 47.600 47.600 45.295 2.305
RESID 44 (L): H 7.648 7.648 8.411 -0.763
RESID 45 (Q): N 118.784 118.784 120.190 -1.406
RESID 45 (Q): HA 4.065 4.065 4.262 -0.197
RESID 45 (Q): CA 56.327 56.327 56.393 -0.066
RESID 45 (Q): CB 29.802 29.802 29.502 0.300
RESID 45 (Q): H 8.107 8.107 8.425 -0.318
RESID 46 (E): N 125.074 125.074 123.644 1.430
RESID 46 (E): HA 3.543 3.543 4.047 -0.504
RESID 46 (E): CA 61.163 61.163 59.316 1.847
RESID 46 (E): CB 28.636 28.636 29.599 -0.963
RESID 46 (E): H 9.097 9.097 8.859 0.238
RESID 47 (S): N 113.706 113.706 113.991 -0.285
RESID 47 (S): HA 3.828 3.828 4.229 -0.401
RESID 47 (S): CA 61.464 61.464 60.664 0.800
RESID 47 (S): CB 61.867 61.867 63.138 -1.271
RESID 47 (S): H 8.533 8.533 8.192 0.341
RESID 48 (R): N 121.795 121.795 120.696 1.099
RESID 48 (R): HA 4.048 4.048 4.094 -0.046
RESID 48 (R): CA 58.156 58.156 57.882 0.274
RESID 48 (R): CB 29.475 29.475 29.748 -0.273
RESID 48 (R): H 7.153 7.153 7.917 -0.764
RESID 49 (I): N 121.647 121.647 121.098 0.549
RESID 49 (I): HA 3.635 3.635 3.857 -0.222
RESID 49 (I): CA 64.513 64.513 64.215 0.298
RESID 49 (I): CB 36.823 36.823 37.766 -0.943
RESID 49 (I): H 7.613 7.613 7.999 -0.386
RESID 50 (Q): N 118.579 118.579 118.094 0.485
RESID 50 (Q): HA 4.133 4.133 4.096 0.037
RESID 50 (Q): CA 60.473 60.473 58.656 1.817
RESID 50 (Q): CB 29.032 29.032 28.537 0.495
RESID 50 (Q): H 8.051 8.051 7.946 0.105
RESID 51 (V): N 120.580 120.580 113.511 7.069
RESID 51 (V): HA 3.443 3.443 3.877 -0.434
RESID 51 (V): CA 67.087 67.087 64.920 2.167
RESID 51 (V): CB 32.278 32.278 31.338 0.940
RESID 51 (V): H 7.372 7.372 7.846 -0.474
RESID 52 (W): N 121.485 121.485 120.461 1.024
RESID 52 (W): HA 3.774 3.774 4.587 -0.813
RESID 52 (W): CA 63.502 63.502 57.806 5.696
RESID 52 (W): CB 28.388 28.388 29.799 -1.411
RESID 52 (W): H 8.135 8.135 7.024 1.111
RESID 53 (F): N 118.122 118.122 121.258 -3.136
RESID 53 (F): HA 3.421 3.421 4.190 -0.769
RESID 53 (F): CA 63.987 63.987 60.127 3.860
RESID 53 (F): CB 39.352 39.352 39.033 0.319
RESID 53 (F): H 8.764 8.764 8.355 0.409
RESID 54 (K): N 120.838 120.838 118.565 2.273
RESID 54 (K): HA 3.715 3.715 3.858 -0.143
RESID 54 (K): CA 60.677 60.677 57.033 3.644
RESID 54 (K): CB 32.191 32.191 32.398 -0.207
RESID 54 (K): H 7.947 7.947 7.611 0.336
RESID 55 (N): N 118.986 118.986 119.715 -0.729
RESID 55 (N): HA 4.121 4.121 4.366 -0.245
RESID 55 (N): CA 55.695 55.695 57.094 -1.399
RESID 55 (N): CB 37.740 37.740 38.523 -0.783
RESID 55 (N): H 7.953 7.953 8.462 -0.509
RESID 56 (R): N 124.991 124.991 119.656 5.335
RESID 56 (R): HA 3.282 3.282 4.121 -0.839
RESID 56 (R): CA 56.848 56.848 57.831 -0.983
RESID 56 (R): CB 27.672 27.672 30.259 -2.587
RESID 56 (R): H 8.263 8.263 8.209 0.054
RESID 57 (R): N 120.173 120.173 119.861 0.312
RESID 57 (R): HA 3.789 3.789 3.479 0.310
RESID 57 (R): CA 61.179 61.179 58.329 2.850
RESID 57 (R): CB 31.525 31.525 29.290 2.235
RESID 57 (R): H 8.343 8.343 7.587 0.756
RESID 58 (A): N 121.602 121.602 119.644 1.958
RESID 58 (A): HA 3.911 3.911 4.459 -0.548
RESID 58 (A): CA 55.341 55.341 53.746 1.595
RESID 58 (A): CB 17.776 17.776 19.162 -1.386
RESID 58 (A): H 7.179 7.179 8.011 -0.832
RESID 59 (K): N 119.515 119.515 120.753 -1.238
RESID 59 (K): HA 3.730 3.730 3.978 -0.248
RESID 59 (K): CA 59.325 59.325 58.499 0.826
RESID 59 (K): CB 32.573 32.573 31.810 0.763
RESID 59 (K): H 7.463 7.463 7.657 -0.194
RESID 60 (Y): N 120.152 120.152 118.735 1.417
RESID 60 (Y): HA 4.160 4.160 4.032 0.128
RESID 60 (Y): CA 61.014 61.014 60.077 0.937
RESID 60 (Y): CB 38.810 38.810 37.473 1.337
RESID 60 (Y): H 7.874 7.874 7.877 -0.003
RESID 61 (R): N 118.122 118.122 117.336 0.786
RESID 61 (R): HA 3.831 3.831 3.587 0.244
RESID 61 (R): CA 59.199 59.199 57.631 1.568
RESID 61 (R): CB 30.310 30.310 29.469 0.841
RESID 61 (R): H 7.943 7.943 7.727 0.216
RESID 62 (L): N 119.191 119.191 121.387 -2.196
RESID 62 (L): HA 3.930 3.930 3.993 -0.063
RESID 62 (L): CA 57.121 57.121 57.367 -0.246
RESID 62 (L): CB 42.109 42.109 42.000 0.109
RESID 62 (L): H 7.407 7.407 7.759 -0.352
RESID 63 (Q): N 118.201 118.201 116.598 1.603
RESID 63 (Q): HA 3.873 3.873 4.037 -0.164
RESID 63 (Q): CA 57.338 57.338 58.164 -0.826
RESID 63 (Q): CB 28.871 28.871 28.213 0.658
RESID 63 (Q): H 7.676 7.676 8.149 -0.473
RESID 64 (E): N 120.152 120.152 122.350 -2.198
RESID 64 (E): HA 3.800 3.800 3.998 -0.198
RESID 64 (E): CA 57.503 57.503 59.142 -1.639
RESID 64 (E): CB 30.187 30.187 29.614 0.573
RESID 64 (E): H 7.808 7.808 7.581 0.227
RESID 65 (K): N 120.364 120.364 116.386 3.978
RESID 65 (K): HA 3.986 3.986 4.034 -0.048
RESID 65 (K): CA 56.871 56.871 58.312 -1.441
RESID 65 (K): CB 32.473 32.473 31.753 0.720
RESID 65 (K): H 7.695 7.695 7.540 0.155
RESID 66 (Q): N 120.265 120.265 119.714 0.551
RESID 66 (Q): HA 4.028 4.028 4.066 -0.038
RESID 66 (Q): CA 55.796 55.796 58.002 -2.206
RESID 66 (Q): CB 29.299 29.299 28.951 0.348
RESID 66 (Q): H 7.906 7.906 7.668 0.238
RESID 67 (K): N 124.357 124.357 119.064 5.293
RESID 67 (K): HA 4.316 4.316 4.342 -0.026
RESID 67 (K): CA 54.596 54.596 55.643 -1.047
RESID 67 (K): CB 32.457 32.457 32.365 0.092
RESID 67 (K): H 7.963 7.963 7.622 0.341
N HA C CA CB H
RESID 3 (R): 4.354 -0.274 ----- 0.693 -0.083 0.375
RESID 4 (K): 2.069 -0.341 ----- -0.735 -0.247 -0.323
RESID 5 (N): 4.996 -0.697 ----- 1.165 -1.272 0.296
RESID 6 (R): 2.265 0.081 ----- -1.944 0.756 -0.410
RESID 7 (R): 1.033 -0.183 ----- -0.723 -0.206 -0.054
RESID 8 (E): 4.330 0.123 ----- 1.381 -0.267 -0.108
RESID 9 (R): 3.042 0.044 ----- -2.023 0.400 -0.384
RESID 10 (T): 9.746 -0.204 ----- 0.686 0.027 0.763
RESID 11 (T): 3.937 0.154 ----- -2.329 0.916 -0.408
RESID 12 (Y): 3.390 -0.038 ----- -0.476 -0.023 0.190
RESID 13 (S): 1.635 -0.543 ----- -0.023 -0.590 0.721
RESID 14 (R): -0.400 -0.574 ----- 1.484 -0.878 0.017
RESID 15 (Q): -1.818 -0.132 ----- -0.739 0.589 -0.284
RESID 16 (Q): 1.055 -0.533 ----- 1.005 0.145 -0.925
RESID 17 (L): 0.730 -1.088 ----- 2.106 -0.748 0.460
RESID 18 (E): -2.755 -0.429 ----- 0.378 0.029 -0.120
RESID 19 (I): 2.297 -0.345 ----- -1.288 0.095 -0.660
RESID 20 (L): 5.656 -1.234 ----- 1.945 -1.578 0.300
RESID 21 (E): -0.574 -0.128 ----- -0.424 -0.406 0.142
RESID 22 (T): 3.139 -0.590 ----- 1.983 -1.482 -0.659
RESID 23 (L): 0.355 -0.006 ----- 0.221 -1.231 -0.202
RESID 24 (F): 1.593 0.175 ----- 0.413 -0.049 0.442
RESID 25 (N): -2.610 -0.343 ----- 0.629 -0.154 -0.104
RESID 26 (E): 1.079 -0.193 ----- 0.194 -0.344 -0.319
RESID 27 (T): 8.126 -0.416 ----- -2.222 -0.798 0.710
RESID 28 (Q): 1.764 -0.906 ----- 1.119 -1.387 -0.717
RESID 29 (Y): -6.113 -0.462 ----- 1.027 0.465 -0.394
RESID 30 (P): ----- -0.212 ----- -0.619 0.916 -----
RESID 31 (D): 1.587 -0.653 ----- -0.190 -3.334 0.627
RESID 32 (V): -1.917 -0.512 ----- 0.231 -0.173 -0.401
RESID 33 (F): 1.123 -0.122 ----- -0.630 -0.228 -1.672
RESID 34 (A): 2.555 -0.172 ----- 1.034 -0.700 0.182
RESID 35 (R): -2.169 -0.272 ----- 1.534 1.581 0.283
RESID 36 (E): 0.974 -0.299 ----- 0.919 -0.004 -0.051
RESID 37 (R): 0.858 -0.248 ----- 0.770 -0.631 0.129
RESID 38 (V): 1.647 0.090 ----- -0.034 0.664 -0.402
RESID 39 (A): 2.424 -0.301 ----- 1.370 0.063 0.237
RESID 40 (D): -0.058 -0.455 ----- 0.674 0.054 -0.686
RESID 41 (Q): 0.816 -0.393 ----- 1.288 0.083 -0.184
RESID 42 (I): -4.871 0.110 ----- -0.186 -0.219 0.392
RESID 43 (R): -0.085 -0.336 ----- 0.276 -1.934 0.023
RESID 44 (L): -0.071 -0.102 ----- -0.567 2.305 -0.763
RESID 45 (Q): -1.406 -0.197 ----- -0.066 0.300 -0.318
RESID 46 (E): 1.430 -0.504 ----- 1.847 -0.963 0.238
RESID 47 (S): -0.285 -0.401 ----- 0.800 -1.271 0.341
RESID 48 (R): 1.099 -0.046 ----- 0.274 -0.273 -0.764
RESID 49 (I): 0.549 -0.222 ----- 0.298 -0.943 -0.386
RESID 50 (Q): 0.485 0.037 ----- 1.817 0.495 0.105
RESID 51 (V): 7.069 -0.434 ----- 2.167 0.940 -0.474
RESID 52 (W): 1.024 -0.813 ----- 5.696 -1.411 1.111
RESID 53 (F): -3.136 -0.769 ----- 3.860 0.319 0.409
RESID 54 (K): 2.273 -0.143 ----- 3.644 -0.207 0.336
RESID 55 (N): -0.729 -0.245 ----- -1.399 -0.783 -0.509
RESID 56 (R): 5.335 -0.839 ----- -0.983 -2.587 0.054
RESID 57 (R): 0.312 0.310 ----- 2.850 2.235 0.756
RESID 58 (A): 1.958 -0.548 ----- 1.595 -1.386 -0.832
RESID 59 (K): -1.238 -0.248 ----- 0.826 0.763 -0.194
RESID 60 (Y): 1.417 0.128 ----- 0.937 1.337 -0.003
RESID 61 (R): 0.786 0.244 ----- 1.568 0.841 0.216
RESID 62 (L): -2.196 -0.063 ----- -0.246 0.109 -0.352
RESID 63 (Q): 1.603 -0.164 ----- -0.826 0.658 -0.473
RESID 64 (E): -2.198 -0.198 ----- -1.639 0.573 0.227
RESID 65 (K): 3.978 -0.048 ----- -1.441 0.720 0.155
RESID 66 (Q): 0.551 -0.038 ----- -2.206 0.348 0.238
RESID 67 (K): 5.293 -0.026 ----- -1.047 0.092 0.341
DATA CS_STAT_INFO N RMS: 3.070 ppm Count: 64 Average Difference: -1.236 +/- 2.832 ppm
DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 66 Average Difference: 0.278 +/- 0.313 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.542 ppm Count: 66 Average Difference: -0.427 +/- 1.493 ppm
DATA CS_STAT_INFO CB RMS: 1.040 ppm Count: 66 Average Difference: 0.114 +/- 1.042 ppm
DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 64 Average Difference: 0.058 +/- 0.493 ppm
############################################################################
For conformer 20:
Atom Original Corrected SPARTA Difference
RESID 2 (P): HA 4.234 4.234 4.554 -0.320
RESID 2 (P): CA 63.216 63.216 62.779 0.437
RESID 2 (P): CB 32.566 32.566 31.097 1.469
RESID 3 (R): N 122.101 122.101 119.564 2.537
RESID 3 (R): HA 4.051 4.051 4.646 -0.595
RESID 3 (R): CA 56.508 56.508 55.932 0.576
RESID 3 (R): CB 30.742 30.742 31.996 -1.254
RESID 3 (R): H 8.377 8.377 8.976 -0.599
RESID 4 (K): N 123.421 123.421 121.116 2.305
RESID 4 (K): HA 4.020 4.020 4.472 -0.452
RESID 4 (K): CA 56.582 56.582 57.797 -1.215
RESID 4 (K): CB 33.202 33.202 34.314 -1.112
RESID 4 (K): H 8.278 8.278 9.204 -0.926
RESID 5 (N): N 120.133 120.133 116.869 3.264
RESID 5 (N): HA 4.420 4.420 4.886 -0.466
RESID 5 (N): CA 53.372 53.372 53.527 -0.155
RESID 5 (N): CB 38.896 38.896 39.824 -0.928
RESID 5 (N): H 8.318 8.318 8.840 -0.522
RESID 6 (R): N 121.990 121.990 121.619 0.371
RESID 6 (R): HA 4.039 4.039 4.653 -0.614
RESID 6 (R): CA 56.539 56.539 55.630 0.909
RESID 6 (R): CB 30.729 30.729 30.389 0.340
RESID 6 (R): H 8.185 8.185 8.175 0.010
RESID 7 (R): N 122.520 122.520 120.043 2.477
RESID 7 (R): HA 4.010 4.010 4.153 -0.143
RESID 7 (R): CA 56.473 56.473 57.623 -1.150
RESID 7 (R): CB 30.901 30.901 30.817 0.084
RESID 7 (R): H 8.237 8.237 8.583 -0.346
RESID 8 (E): N 121.543 121.543 119.032 2.511
RESID 8 (E): HA 4.019 4.019 4.029 -0.010
RESID 8 (E): CA 56.546 56.546 54.512 2.034
RESID 8 (E): CB 30.559 30.559 31.318 -0.759
RESID 8 (E): H 7.971 7.971 8.500 -0.529
RESID 9 (R): N 122.730 122.730 118.681 4.049
RESID 9 (R): HA 4.151 4.151 3.936 0.215
RESID 9 (R): CA 56.395 56.395 58.471 -2.076
RESID 9 (R): CB 30.953 30.953 30.044 0.909
RESID 9 (R): H 8.290 8.290 8.390 -0.100
RESID 10 (T): N 116.410 116.410 106.437 9.973
RESID 10 (T): HA 4.073 4.073 4.301 -0.228
RESID 10 (T): CA 62.073 62.073 60.743 1.330
RESID 10 (T): CB 70.102 70.102 69.407 0.695
RESID 10 (T): H 8.132 8.132 7.294 0.838
RESID 11 (T): N 117.607 117.607 112.373 5.234
RESID 11 (T): HA 4.101 4.101 4.158 -0.057
RESID 11 (T): CA 61.581 61.581 64.459 -2.878
RESID 11 (T): CB 70.193 70.193 68.925 1.268
RESID 11 (T): H 7.868 7.868 8.069 -0.201
RESID 12 (Y): N 122.200 122.200 114.035 8.165
RESID 12 (Y): HA 4.598 4.598 4.826 -0.228
RESID 12 (Y): CA 57.101 57.101 56.216 0.885
RESID 12 (Y): CB 40.517 40.517 39.330 1.187
RESID 12 (Y): H 8.053 8.053 7.189 0.864
RESID 13 (S): N 119.084 119.084 117.875 1.209
RESID 13 (S): HA 4.340 4.340 4.860 -0.520
RESID 13 (S): CA 56.906 56.906 56.987 -0.082
RESID 13 (S): CB 65.860 65.860 66.171 -0.311
RESID 13 (S): H 8.976 8.976 8.330 0.646
RESID 14 (R): N 121.463 121.463 121.937 -0.474
RESID 14 (R): HA 3.750 3.750 4.314 -0.564
RESID 14 (R): CA 59.978 59.978 58.374 1.604
RESID 14 (R): CB 29.445 29.445 30.309 -0.864
RESID 14 (R): H 8.824 8.824 8.936 -0.112
RESID 15 (Q): N 117.760 117.760 118.999 -1.239
RESID 15 (Q): HA 3.817 3.817 3.876 -0.059
RESID 15 (Q): CA 59.606 59.606 60.136 -0.531
RESID 15 (Q): CB 28.230 28.230 27.579 0.651
RESID 15 (Q): H 8.341 8.341 8.670 -0.329
RESID 16 (Q): N 117.933 117.933 116.729 1.204
RESID 16 (Q): HA 3.502 3.502 3.958 -0.456
RESID 16 (Q): CA 59.533 59.533 58.243 1.290
RESID 16 (Q): CB 28.430 28.430 27.836 0.594
RESID 16 (Q): H 7.487 7.487 8.445 -0.958
RESID 17 (L): N 117.025 117.025 117.297 -0.272
RESID 17 (L): HA 3.372 3.372 4.400 -1.028
RESID 17 (L): CA 57.761 57.761 55.721 2.040
RESID 17 (L): CB 41.492 41.492 41.955 -0.463
RESID 17 (L): H 8.070 8.070 7.441 0.629
RESID 18 (E): N 118.469 118.469 121.310 -2.841
RESID 18 (E): HA 3.730 3.730 4.146 -0.416
RESID 18 (E): CA 59.767 59.767 59.442 0.325
RESID 18 (E): CB 29.551 29.551 29.570 -0.019
RESID 18 (E): H 7.857 7.857 7.927 -0.070
RESID 19 (I): N 121.154 121.154 118.891 2.263
RESID 19 (I): HA 3.420 3.420 3.744 -0.324
RESID 19 (I): CA 64.537 64.537 65.843 -1.306
RESID 19 (I): CB 37.691 37.691 37.573 0.118
RESID 19 (I): H 7.076 7.076 7.731 -0.655
RESID 20 (L): N 122.911 122.911 117.167 5.744
RESID 20 (L): HA 3.324 3.324 4.612 -1.288
RESID 20 (L): CA 58.717 58.717 56.736 1.981
RESID 20 (L): CB 38.562 38.562 40.180 -1.618
RESID 20 (L): H 7.600 7.600 7.307 0.293
RESID 21 (E): N 118.448 118.448 120.121 -1.673
RESID 21 (E): HA 4.012 4.012 4.128 -0.116
RESID 21 (E): CA 58.928 58.928 59.406 -0.478
RESID 21 (E): CB 29.141 29.141 29.640 -0.498
RESID 21 (E): H 8.354 8.354 7.987 0.367
RESID 22 (T): N 116.336 116.336 113.202 3.134
RESID 22 (T): HA 3.745 3.745 4.287 -0.542
RESID 22 (T): CA 67.433 67.433 65.779 1.654
RESID 22 (T): CB 68.490 68.490 69.489 -0.999
RESID 22 (T): H 7.703 7.703 8.462 -0.759
RESID 23 (L): N 123.532 123.532 123.212 0.320
RESID 23 (L): HA 4.199 4.199 4.143 0.056
RESID 23 (L): CA 58.295 58.295 58.053 0.242
RESID 23 (L): CB 40.837 40.837 42.071 -1.234
RESID 23 (L): H 7.501 7.501 7.710 -0.209
RESID 24 (F): N 120.756 120.756 118.681 2.075
RESID 24 (F): HA 4.435 4.435 4.234 0.201
RESID 24 (F): CA 61.332 61.332 60.907 0.425
RESID 24 (F): CB 38.978 38.978 39.074 -0.096
RESID 24 (F): H 8.708 8.708 8.320 0.388
RESID 25 (N): N 113.604 113.604 116.159 -2.555
RESID 25 (N): HA 4.074 4.074 4.529 -0.455
RESID 25 (N): CA 55.349 55.349 55.052 0.297
RESID 25 (N): CB 38.800 38.800 39.237 -0.437
RESID 25 (N): H 7.827 7.827 7.932 -0.105
RESID 26 (E): N 120.985 120.985 119.666 1.319
RESID 26 (E): HA 3.971 3.971 4.136 -0.165
RESID 26 (E): CA 58.501 58.501 58.714 -0.213
RESID 26 (E): CB 30.088 30.088 30.285 -0.197
RESID 26 (E): H 7.532 7.532 8.221 -0.689
RESID 27 (T): N 115.986 115.986 107.599 8.387
RESID 27 (T): HA 4.085 4.085 4.350 -0.265
RESID 27 (T): CA 59.365 59.365 61.191 -1.826
RESID 27 (T): CB 69.151 69.151 69.686 -0.535
RESID 27 (T): H 8.719 8.719 7.918 0.801
RESID 28 (Q): N 122.144 122.144 119.473 2.671
RESID 28 (Q): HA 3.654 3.654 4.354 -0.700
RESID 28 (Q): CA 57.220 57.220 55.176 2.044
RESID 28 (Q): CB 27.060 27.060 28.757 -1.697
RESID 28 (Q): H 7.963 7.963 8.043 -0.080
RESID 29 (Y): N 114.355 114.355 119.886 -5.531
RESID 29 (Y): HA 4.429 4.429 4.893 -0.464
RESID 29 (Y): CA 55.457 55.457 53.772 1.685
RESID 29 (Y): CB 38.997 38.997 38.099 0.898
RESID 29 (Y): H 7.680 7.680 7.720 -0.040
RESID 30 (P): HA 4.074 4.074 4.364 -0.290
RESID 30 (P): CA 62.403 62.403 63.108 -0.705
RESID 30 (P): CB 31.686 31.686 30.873 0.813
RESID 31 (D): N 123.957 123.957 122.570 1.387
RESID 31 (D): HA 4.191 4.191 4.842 -0.651
RESID 31 (D): CA 52.813 52.813 52.959 -0.146
RESID 31 (D): CB 41.087 41.087 45.190 -4.103
RESID 31 (D): H 8.496 8.496 8.033 0.463
RESID 32 (V): N 117.950 117.950 118.548 -0.598
RESID 32 (V): HA 3.198 3.198 3.693 -0.495
RESID 32 (V): CA 66.250 66.250 65.849 0.401
RESID 32 (V): CB 31.493 31.493 31.557 -0.064
RESID 32 (V): H 8.162 8.162 8.428 -0.266
RESID 33 (F): N 120.199 120.199 118.661 1.538
RESID 33 (F): HA 4.036 4.036 4.251 -0.215
RESID 33 (F): CA 60.514 60.514 61.083 -0.569
RESID 33 (F): CB 37.933 37.933 38.400 -0.467
RESID 33 (F): H 6.841 6.841 8.468 -1.627
RESID 34 (A): N 123.742 123.742 121.466 2.276
RESID 34 (A): HA 3.882 3.882 4.167 -0.285
RESID 34 (A): CA 55.142 55.142 53.991 1.151
RESID 34 (A): CB 18.559 18.559 19.149 -0.590
RESID 34 (A): H 8.139 8.139 8.035 0.104
RESID 35 (R): N 116.197 116.197 118.480 -2.283
RESID 35 (R): HA 3.554 3.554 3.816 -0.262
RESID 35 (R): CA 60.747 60.747 59.212 1.535
RESID 35 (R): CB 31.170 31.170 29.546 1.624
RESID 35 (R): H 8.281 8.281 7.780 0.501
RESID 36 (E): N 119.133 119.133 118.179 0.954
RESID 36 (E): HA 3.697 3.697 3.997 -0.300
RESID 36 (E): CA 59.710 59.710 58.719 0.991
RESID 36 (E): CB 29.450 29.450 29.451 -0.001
RESID 36 (E): H 8.382 8.382 8.298 0.084
RESID 37 (R): N 119.597 119.597 118.812 0.785
RESID 37 (R): HA 3.912 3.912 4.185 -0.273
RESID 37 (R): CA 59.693 59.693 58.780 0.913
RESID 37 (R): CB 30.003 30.003 30.855 -0.852
RESID 37 (R): H 7.707 7.707 7.559 0.148
RESID 38 (V): N 119.099 119.099 118.214 0.885
RESID 38 (V): HA 3.775 3.775 3.721 0.054
RESID 38 (V): CA 65.819 65.819 65.571 0.248
RESID 38 (V): CB 31.643 31.643 30.493 1.150
RESID 38 (V): H 7.630 7.630 8.115 -0.485
RESID 39 (A): N 124.624 124.624 123.068 1.556
RESID 39 (A): HA 3.691 3.691 3.969 -0.278
RESID 39 (A): CA 56.414 56.414 55.056 1.358
RESID 39 (A): CB 18.250 18.250 18.349 -0.098
RESID 39 (A): H 8.196 8.196 8.048 0.148
RESID 40 (D): N 115.786 115.786 116.264 -0.478
RESID 40 (D): HA 4.197 4.197 4.566 -0.369
RESID 40 (D): CA 56.815 56.815 56.019 0.796
RESID 40 (D): CB 41.307 41.307 41.101 0.206
RESID 40 (D): H 7.510 7.510 8.193 -0.683
RESID 41 (Q): N 118.952 118.952 118.589 0.363
RESID 41 (Q): HA 3.835 3.835 4.189 -0.354
RESID 41 (Q): CA 59.319 59.319 57.708 1.611
RESID 41 (Q): CB 29.565 29.565 29.227 0.338
RESID 41 (Q): H 7.643 7.643 7.860 -0.217
RESID 42 (I): N 108.381 108.381 112.270 -3.889
RESID 42 (I): HA 4.392 4.392 4.249 0.143
RESID 42 (I): CA 60.792 60.792 61.116 -0.324
RESID 42 (I): CB 38.442 38.442 38.736 -0.294
RESID 42 (I): H 8.076 8.076 7.734 0.342
RESID 43 (R): N 119.055 119.055 119.046 0.009
RESID 43 (R): HA 3.738 3.738 4.082 -0.344
RESID 43 (R): CA 56.823 56.823 56.415 0.408
RESID 43 (R): CB 26.066 26.066 27.793 -1.727
RESID 43 (R): H 7.588 7.588 7.553 0.035
RESID 44 (L): N 119.135 119.135 119.547 -0.412
RESID 44 (L): HA 4.568 4.568 4.741 -0.173
RESID 44 (L): CA 52.996 52.996 53.190 -0.194
RESID 44 (L): CB 47.600 47.600 45.109 2.491
RESID 44 (L): H 7.648 7.648 8.297 -0.649
RESID 45 (Q): N 118.784 118.784 120.060 -1.276
RESID 45 (Q): HA 4.065 4.065 4.253 -0.188
RESID 45 (Q): CA 56.327 56.327 56.817 -0.490
RESID 45 (Q): CB 29.802 29.802 29.502 0.300
RESID 45 (Q): H 8.107 8.107 8.434 -0.327
RESID 46 (E): N 125.074 125.074 122.855 2.219
RESID 46 (E): HA 3.543 3.543 4.081 -0.538
RESID 46 (E): CA 61.163 61.163 59.107 2.056
RESID 46 (E): CB 28.636 28.636 29.459 -0.823
RESID 46 (E): H 9.097 9.097 8.952 0.145
RESID 47 (S): N 113.706 113.706 114.221 -0.515
RESID 47 (S): HA 3.828 3.828 4.395 -0.567
RESID 47 (S): CA 61.464 61.464 59.490 1.974
RESID 47 (S): CB 61.867 61.867 63.022 -1.155
RESID 47 (S): H 8.533 8.533 8.086 0.447
RESID 48 (R): N 121.795 121.795 120.966 0.829
RESID 48 (R): HA 4.048 4.048 4.179 -0.131
RESID 48 (R): CA 58.156 58.156 58.354 -0.198
RESID 48 (R): CB 29.475 29.475 29.498 -0.023
RESID 48 (R): H 7.153 7.153 8.147 -0.994
RESID 49 (I): N 121.647 121.647 121.307 0.340
RESID 49 (I): HA 3.635 3.635 4.024 -0.389
RESID 49 (I): CA 64.513 64.513 64.265 0.248
RESID 49 (I): CB 36.823 36.823 37.734 -0.911
RESID 49 (I): H 7.613 7.613 7.963 -0.350
RESID 50 (Q): N 118.579 118.579 118.625 -0.046
RESID 50 (Q): HA 4.133 4.133 4.142 -0.009
RESID 50 (Q): CA 60.473 60.473 59.307 1.166
RESID 50 (Q): CB 29.032 29.032 28.364 0.668
RESID 50 (Q): H 8.051 8.051 8.242 -0.191
RESID 51 (V): N 120.580 120.580 115.062 5.518
RESID 51 (V): HA 3.443 3.443 3.834 -0.391
RESID 51 (V): CA 67.087 67.087 65.900 1.187
RESID 51 (V): CB 32.278 32.278 31.306 0.972
RESID 51 (V): H 7.372 7.372 7.624 -0.252
RESID 52 (W): N 121.485 121.485 119.896 1.589
RESID 52 (W): HA 3.774 3.774 4.554 -0.780
RESID 52 (W): CA 63.502 63.502 59.035 4.467
RESID 52 (W): CB 28.388 28.388 29.745 -1.357
RESID 52 (W): H 8.135 8.135 7.127 1.008
RESID 53 (F): N 118.122 118.122 121.228 -3.106
RESID 53 (F): HA 3.421 3.421 4.223 -0.802
RESID 53 (F): CA 63.987 63.987 59.869 4.118
RESID 53 (F): CB 39.352 39.352 39.036 0.316
RESID 53 (F): H 8.764 8.764 8.524 0.240
RESID 54 (K): N 120.838 120.838 118.527 2.311
RESID 54 (K): HA 3.715 3.715 3.841 -0.126
RESID 54 (K): CA 60.677 60.677 57.396 3.281
RESID 54 (K): CB 32.191 32.191 32.414 -0.223
RESID 54 (K): H 7.947 7.947 7.590 0.357
RESID 55 (N): N 118.986 118.986 119.944 -0.958
RESID 55 (N): HA 4.121 4.121 4.533 -0.412
RESID 55 (N): CA 55.695 55.695 56.500 -0.805
RESID 55 (N): CB 37.740 37.740 38.372 -0.632
RESID 55 (N): H 7.953 7.953 8.368 -0.415
RESID 56 (R): N 124.991 124.991 119.822 5.169
RESID 56 (R): HA 3.282 3.282 4.120 -0.838
RESID 56 (R): CA 56.848 56.848 57.813 -0.965
RESID 56 (R): CB 27.672 27.672 30.225 -2.553
RESID 56 (R): H 8.263 8.263 8.235 0.028
RESID 57 (R): N 120.173 120.173 119.881 0.292
RESID 57 (R): HA 3.789 3.789 3.559 0.230
RESID 57 (R): CA 61.179 61.179 58.433 2.746
RESID 57 (R): CB 31.525 31.525 29.405 2.119
RESID 57 (R): H 8.343 8.343 7.621 0.722
RESID 58 (A): N 121.602 121.602 119.661 1.941
RESID 58 (A): HA 3.911 3.911 4.477 -0.566
RESID 58 (A): CA 55.341 55.341 53.773 1.568
RESID 58 (A): CB 17.776 17.776 19.145 -1.369
RESID 58 (A): H 7.179 7.179 8.009 -0.830
RESID 59 (K): N 119.515 119.515 120.749 -1.234
RESID 59 (K): HA 3.730 3.730 3.991 -0.261
RESID 59 (K): CA 59.325 59.325 58.200 1.125
RESID 59 (K): CB 32.573 32.573 31.680 0.893
RESID 59 (K): H 7.463 7.463 7.666 -0.203
RESID 60 (Y): N 120.152 120.152 118.907 1.245
RESID 60 (Y): HA 4.160 4.160 4.210 -0.050
RESID 60 (Y): CA 61.014 61.014 59.989 1.025
RESID 60 (Y): CB 38.810 38.810 37.282 1.528
RESID 60 (Y): H 7.874 7.874 7.877 -0.003
RESID 61 (R): N 118.122 118.122 118.915 -0.793
RESID 61 (R): HA 3.831 3.831 3.547 0.284
RESID 61 (R): CA 59.199 59.199 58.636 0.563
RESID 61 (R): CB 30.310 30.310 29.924 0.386
RESID 61 (R): H 7.943 7.943 7.430 0.513
RESID 62 (L): N 119.191 119.191 120.079 -0.888
RESID 62 (L): HA 3.930 3.930 4.054 -0.124
RESID 62 (L): CA 57.121 57.121 57.698 -0.577
RESID 62 (L): CB 42.109 42.109 41.416 0.693
RESID 62 (L): H 7.407 7.407 7.391 0.016
RESID 63 (Q): N 118.201 118.201 117.086 1.115
RESID 63 (Q): HA 3.873 3.873 4.033 -0.160
RESID 63 (Q): CA 57.338 57.338 58.408 -1.070
RESID 63 (Q): CB 28.871 28.871 28.187 0.684
RESID 63 (Q): H 7.676 7.676 8.459 -0.783
RESID 64 (E): N 120.152 120.152 121.075 -0.923
RESID 64 (E): HA 3.800 3.800 3.933 -0.133
RESID 64 (E): CA 57.503 57.503 59.250 -1.747
RESID 64 (E): CB 30.187 30.187 29.443 0.744
RESID 64 (E): H 7.808 7.808 7.430 0.378
RESID 65 (K): N 120.364 120.364 116.828 3.536
RESID 65 (K): HA 3.986 3.986 4.065 -0.079
RESID 65 (K): CA 56.871 56.871 58.169 -1.298
RESID 65 (K): CB 32.473 32.473 32.461 0.013
RESID 65 (K): H 7.695 7.695 7.360 0.335
RESID 66 (Q): N 120.265 120.265 118.313 1.952
RESID 66 (Q): HA 4.028 4.028 4.109 -0.081
RESID 66 (Q): CA 55.796 55.796 58.113 -2.317
RESID 66 (Q): CB 29.299 29.299 29.430 -0.131
RESID 66 (Q): H 7.906 7.906 7.561 0.345
RESID 67 (K): N 124.357 124.357 119.375 4.982
RESID 67 (K): HA 4.316 4.316 4.670 -0.354
RESID 67 (K): CA 54.596 54.596 53.677 0.919
RESID 67 (K): CB 32.457 32.457 32.374 0.083
RESID 67 (K): H 7.963 7.963 7.649 0.314
N HA C CA CB H
RESID 3 (R): 2.537 -0.595 ----- 0.576 -1.254 -0.599
RESID 4 (K): 2.305 -0.452 ----- -1.215 -1.112 -0.926
RESID 5 (N): 3.264 -0.466 ----- -0.155 -0.928 -0.522
RESID 6 (R): 0.371 -0.614 ----- 0.909 0.340 0.010
RESID 7 (R): 2.477 -0.143 ----- -1.150 0.084 -0.346
RESID 8 (E): 2.511 -0.010 ----- 2.034 -0.759 -0.529
RESID 9 (R): 4.049 0.215 ----- -2.076 0.909 -0.100
RESID 10 (T): 9.973 -0.228 ----- 1.330 0.695 0.838
RESID 11 (T): 5.234 -0.057 ----- -2.878 1.268 -0.201
RESID 12 (Y): 8.165 -0.228 ----- 0.885 1.187 0.864
RESID 13 (S): 1.209 -0.520 ----- -0.082 -0.311 0.646
RESID 14 (R): -0.474 -0.564 ----- 1.604 -0.864 -0.112
RESID 15 (Q): -1.239 -0.059 ----- -0.531 0.651 -0.329
RESID 16 (Q): 1.204 -0.456 ----- 1.290 0.594 -0.958
RESID 17 (L): -0.272 -1.028 ----- 2.040 -0.463 0.629
RESID 18 (E): -2.841 -0.416 ----- 0.325 -0.019 -0.070
RESID 19 (I): 2.263 -0.324 ----- -1.306 0.118 -0.655
RESID 20 (L): 5.744 -1.288 ----- 1.981 -1.618 0.293
RESID 21 (E): -1.673 -0.116 ----- -0.478 -0.498 0.367
RESID 22 (T): 3.134 -0.542 ----- 1.654 -0.999 -0.759
RESID 23 (L): 0.320 0.056 ----- 0.242 -1.234 -0.209
RESID 24 (F): 2.075 0.201 ----- 0.425 -0.096 0.388
RESID 25 (N): -2.555 -0.455 ----- 0.297 -0.437 -0.105
RESID 26 (E): 1.319 -0.165 ----- -0.213 -0.197 -0.689
RESID 27 (T): 8.387 -0.265 ----- -1.826 -0.535 0.801
RESID 28 (Q): 2.671 -0.700 ----- 2.044 -1.697 -0.080
RESID 29 (Y): -5.531 -0.464 ----- 1.685 0.898 -0.040
RESID 30 (P): ----- -0.290 ----- -0.705 0.813 -----
RESID 31 (D): 1.387 -0.651 ----- -0.146 -4.103 0.463
RESID 32 (V): -0.598 -0.495 ----- 0.401 -0.064 -0.266
RESID 33 (F): 1.538 -0.215 ----- -0.569 -0.467 -1.627
RESID 34 (A): 2.276 -0.285 ----- 1.151 -0.590 0.104
RESID 35 (R): -2.283 -0.262 ----- 1.535 1.624 0.501
RESID 36 (E): 0.954 -0.300 ----- 0.991 -0.001 0.084
RESID 37 (R): 0.785 -0.273 ----- 0.913 -0.852 0.148
RESID 38 (V): 0.885 0.054 ----- 0.248 1.150 -0.485
RESID 39 (A): 1.556 -0.278 ----- 1.358 -0.098 0.148
RESID 40 (D): -0.478 -0.369 ----- 0.796 0.206 -0.683
RESID 41 (Q): 0.363 -0.354 ----- 1.611 0.338 -0.217
RESID 42 (I): -3.889 0.143 ----- -0.324 -0.294 0.342
RESID 43 (R): 0.009 -0.344 ----- 0.408 -1.727 0.035
RESID 44 (L): -0.412 -0.173 ----- -0.194 2.491 -0.649
RESID 45 (Q): -1.276 -0.188 ----- -0.490 0.300 -0.327
RESID 46 (E): 2.219 -0.538 ----- 2.056 -0.823 0.145
RESID 47 (S): -0.515 -0.567 ----- 1.974 -1.155 0.447
RESID 48 (R): 0.829 -0.131 ----- -0.198 -0.023 -0.994
RESID 49 (I): 0.340 -0.389 ----- 0.248 -0.911 -0.350
RESID 50 (Q): -0.046 -0.009 ----- 1.166 0.668 -0.191
RESID 51 (V): 5.518 -0.391 ----- 1.187 0.972 -0.252
RESID 52 (W): 1.589 -0.780 ----- 4.467 -1.357 1.008
RESID 53 (F): -3.106 -0.802 ----- 4.118 0.316 0.240
RESID 54 (K): 2.311 -0.126 ----- 3.281 -0.223 0.357
RESID 55 (N): -0.958 -0.412 ----- -0.805 -0.632 -0.415
RESID 56 (R): 5.169 -0.838 ----- -0.965 -2.553 0.028
RESID 57 (R): 0.292 0.230 ----- 2.746 2.119 0.722
RESID 58 (A): 1.941 -0.566 ----- 1.568 -1.369 -0.830
RESID 59 (K): -1.234 -0.261 ----- 1.125 0.893 -0.203
RESID 60 (Y): 1.245 -0.050 ----- 1.025 1.528 -0.003
RESID 61 (R): -0.793 0.284 ----- 0.563 0.386 0.513
RESID 62 (L): -0.888 -0.124 ----- -0.577 0.693 0.016
RESID 63 (Q): 1.115 -0.160 ----- -1.070 0.684 -0.783
RESID 64 (E): -0.923 -0.133 ----- -1.747 0.744 0.378
RESID 65 (K): 3.536 -0.079 ----- -1.298 0.013 0.335
RESID 66 (Q): 1.952 -0.081 ----- -2.317 -0.131 0.345
RESID 67 (K): 4.982 -0.354 ----- 0.919 0.083 0.314
DATA CS_STAT_INFO N RMS: 3.060 ppm Count: 64 Average Difference: -1.250 +/- 2.815 ppm
DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 66 Average Difference: 0.312 +/- 0.294 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 1.503 ppm Count: 66 Average Difference: -0.489 +/- 1.432 ppm
DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 66 Average Difference: 0.093 +/- 1.098 ppm
DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 64 Average Difference: 0.062 +/- 0.528 ppm