For BMRB entry 17825: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (S): N 115.996 115.996 112.602 3.394 RESID 3 (S): HA 4.428 4.428 4.269 0.159 RESID 3 (S): CA 56.636 56.636 59.232 -2.596 RESID 3 (S): CB 64.556 64.556 62.666 1.890 RESID 3 (S): H 8.840 8.840 8.183 0.657 RESID 4 (Y): N 119.562 119.562 121.563 -2.001 RESID 4 (Y): HA 4.470 4.470 4.170 0.300 RESID 4 (Y): CA 57.964 57.964 61.066 -3.102 RESID 4 (Y): CB 37.204 37.204 38.038 -0.834 RESID 4 (Y): H 8.255 8.255 8.239 0.016 RESID 5 (Y): N 114.704 114.704 118.900 -4.196 RESID 5 (Y): HA 3.942 3.942 4.232 -0.290 RESID 5 (Y): CA 61.713 61.713 60.636 1.077 RESID 5 (Y): CB 36.983 36.983 38.192 -1.209 RESID 5 (Y): H 7.137 7.137 8.325 -1.188 RESID 6 (E): N 119.884 119.884 116.822 3.062 RESID 6 (E): HA 4.260 4.260 3.974 0.286 RESID 6 (E): CA 58.479 58.479 58.106 0.373 RESID 6 (E): CB 29.656 29.656 30.198 -0.542 RESID 6 (E): H 7.622 7.622 7.766 -0.144 RESID 7 (I): N 120.890 120.890 114.866 6.024 RESID 7 (I): HA 3.740 3.740 4.010 -0.270 RESID 7 (I): CA 63.886 63.886 63.449 0.437 RESID 7 (I): CB 38.026 38.026 38.379 -0.353 RESID 7 (I): H 8.174 8.174 7.783 0.391 RESID 8 (L): N 115.091 115.091 119.678 -4.587 RESID 8 (L): HA 4.276 4.276 4.399 -0.123 RESID 8 (L): CA 54.662 54.662 55.569 -0.907 RESID 8 (L): CB 41.866 41.866 43.226 -1.360 RESID 8 (L): H 7.039 7.039 7.668 -0.629 RESID 9 (D): N 119.283 119.283 114.256 5.027 RESID 9 (D): HA 4.308 4.308 4.589 -0.281 RESID 9 (D): CA 54.315 54.315 54.342 -0.027 RESID 9 (D): CB 39.506 39.506 43.051 -3.545 RESID 9 (D): H 7.997 7.997 8.214 -0.217 RESID 10 (V): N 111.344 111.344 114.827 -3.483 RESID 10 (V): HA 4.956 4.956 4.579 0.377 RESID 10 (V): CA 56.786 56.786 58.383 -1.597 RESID 10 (V): CB 33.666 33.666 33.036 0.630 RESID 10 (V): H 8.115 8.115 7.122 0.993 RESID 11 (P): HA 3.718 3.718 4.703 -0.985 RESID 12 (R): N 118.354 118.354 121.936 -3.582 RESID 12 (R): HA 4.528 4.528 4.563 -0.035 RESID 12 (R): CA 57.646 57.646 57.110 0.536 RESID 12 (R): CB 29.246 29.246 29.339 -0.093 RESID 12 (R): H 8.291 8.291 8.719 -0.428 RESID 13 (S): N 107.420 107.420 119.880 -12.460 RESID 13 (S): HA 4.285 4.285 4.453 -0.168 RESID 13 (S): CA 56.468 56.468 58.966 -2.498 RESID 13 (S): CB 62.713 62.713 64.063 -1.350 RESID 13 (S): H 7.181 7.181 8.825 -1.644 RESID 14 (A): N 124.202 124.202 126.358 -2.156 RESID 14 (A): HA 4.326 4.326 4.519 -0.193 RESID 14 (A): CA 52.570 52.570 52.159 0.411 RESID 14 (A): CB 20.312 20.312 19.648 0.664 RESID 14 (A): H 7.631 7.631 7.706 -0.075 RESID 15 (S): N 118.770 118.770 116.982 1.788 RESID 15 (S): HA 4.675 4.675 4.362 0.313 RESID 15 (S): CA 56.381 56.381 57.202 -0.821 RESID 15 (S): CB 65.323 65.323 64.205 1.118 RESID 15 (S): H 9.295 9.295 8.446 0.849 RESID 16 (A): N 122.893 122.893 125.587 -2.694 RESID 16 (A): HA 4.144 4.144 4.030 0.114 RESID 16 (A): CA 55.293 55.293 54.841 0.452 RESID 16 (A): CB 18.305 18.305 18.884 -0.579 RESID 16 (A): H 9.025 9.025 8.791 0.234 RESID 17 (D): N 118.305 118.305 118.059 0.246 RESID 17 (D): HA 4.505 4.505 4.283 0.222 RESID 17 (D): CA 57.169 57.169 58.430 -1.261 RESID 17 (D): CB 40.722 40.722 40.557 0.165 RESID 17 (D): H 8.403 8.403 7.942 0.461 RESID 18 (D): N 121.474 121.474 120.015 1.459 RESID 18 (D): HA 4.409 4.409 4.507 -0.098 RESID 18 (D): CA 57.080 57.080 56.972 0.108 RESID 18 (D): CB 40.199 40.199 41.054 -0.855 RESID 18 (D): H 8.062 8.062 7.865 0.197 RESID 19 (I): N 122.227 122.227 121.421 0.806 RESID 19 (I): HA 3.653 3.653 3.913 -0.260 RESID 19 (I): CA 65.189 65.189 64.742 0.447 RESID 19 (I): CB 37.809 37.809 37.992 -0.183 RESID 19 (I): H 8.181 8.181 7.616 0.565 RESID 20 (K): N 120.936 120.936 119.981 0.955 RESID 20 (K): HA 4.201 4.201 3.816 0.385 RESID 20 (K): CA 60.395 60.395 60.051 0.344 RESID 20 (K): CB 32.439 32.439 32.349 0.090 RESID 20 (K): H 8.035 8.035 8.049 -0.014 RESID 21 (K): N 118.610 118.610 119.425 -0.815 RESID 21 (K): HA 3.967 3.967 4.139 -0.172 RESID 21 (K): CA 59.706 59.706 58.573 1.133 RESID 21 (K): CB 32.578 32.578 32.302 0.276 RESID 21 (K): H 8.204 8.204 7.783 0.421 RESID 22 (A): N 122.873 122.873 122.387 0.486 RESID 22 (A): HA 4.175 4.175 4.127 0.048 RESID 22 (A): CA 54.795 54.795 55.085 -0.290 RESID 22 (A): CB 19.802 19.802 18.242 1.560 RESID 22 (A): H 8.091 8.091 8.719 -0.628 RESID 23 (Y): N 118.422 118.422 120.208 -1.786 RESID 23 (Y): HA 3.949 3.949 4.052 -0.103 RESID 23 (Y): CA 60.450 60.450 61.449 -0.999 RESID 23 (Y): CB 38.541 38.541 38.065 0.476 RESID 23 (Y): H 8.527 8.527 7.881 0.646 RESID 24 (R): N 117.379 117.379 118.862 -1.483 RESID 24 (R): HA 3.462 3.462 3.505 -0.043 RESID 24 (R): CA 58.922 58.922 59.794 -0.872 RESID 24 (R): CB 29.546 29.546 30.081 -0.535 RESID 24 (R): H 7.878 7.878 8.032 -0.154 RESID 25 (R): N 117.097 117.097 118.977 -1.880 RESID 25 (R): HA 4.046 4.046 4.028 0.018 RESID 25 (R): CA 59.385 59.385 59.210 0.175 RESID 25 (R): CB 30.432 30.432 29.730 0.702 RESID 25 (R): H 7.612 7.612 8.660 -1.048 RESID 26 (K): N 120.499 120.499 120.363 0.136 RESID 26 (K): HA 4.207 4.207 4.194 0.013 RESID 26 (K): CA 57.162 57.162 59.243 -2.081 RESID 26 (K): CB 33.115 33.115 32.531 0.584 RESID 26 (K): H 8.460 8.460 7.905 0.555 RESID 27 (A): N 122.515 122.515 122.917 -0.402 RESID 27 (A): HA 3.965 3.965 4.289 -0.324 RESID 27 (A): CA 54.642 54.642 55.199 -0.557 RESID 27 (A): CB 17.297 17.297 18.465 -1.168 RESID 27 (A): H 9.009 9.009 8.063 0.946 RESID 28 (L): N 116.108 116.108 118.268 -2.160 RESID 28 (L): HA 4.140 4.140 4.068 0.072 RESID 28 (L): CA 56.816 56.816 57.746 -0.930 RESID 28 (L): CB 41.855 41.855 41.738 0.117 RESID 28 (L): H 7.149 7.149 7.925 -0.776 RESID 29 (Q): N 118.295 118.295 119.665 -1.370 RESID 29 (Q): HA 3.726 3.726 3.885 -0.159 RESID 29 (Q): CA 58.194 58.194 58.911 -0.717 RESID 29 (Q): CB 28.132 28.132 28.949 -0.817 RESID 29 (Q): H 7.552 7.552 7.941 -0.389 RESID 30 (W): N 114.410 114.410 115.486 -1.076 RESID 30 (W): HA 5.111 5.111 4.791 0.320 RESID 30 (W): CA 55.313 55.313 56.350 -1.037 RESID 30 (W): CB 30.039 30.039 29.898 0.140 RESID 30 (W): H 7.713 7.713 7.900 -0.187 RESID 31 (H): N 121.533 121.533 121.517 0.016 RESID 31 (H): HA 3.966 3.966 4.540 -0.574 RESID 31 (H): CA 56.612 56.612 56.947 -0.335 RESID 31 (H): CB 31.108 31.108 31.965 -0.857 RESID 31 (H): H 7.299 7.299 7.385 -0.086 RESID 32 (P): HA 4.092 4.092 4.454 -0.362 RESID 33 (D): N 120.057 120.057 117.785 2.272 RESID 33 (D): HA 4.471 4.471 4.477 -0.006 RESID 33 (D): CA 56.534 56.534 56.297 0.237 RESID 33 (D): CB 39.831 39.831 39.974 -0.143 RESID 33 (D): H 10.765 10.765 8.639 2.126 RESID 34 (K): N 116.570 116.570 118.469 -1.899 RESID 34 (K): HA 4.448 4.448 4.442 0.006 RESID 34 (K): CA 54.078 54.078 54.761 -0.683 RESID 34 (K): CB 32.455 32.455 33.773 -1.318 RESID 34 (K): H 7.842 7.842 8.156 -0.314 RESID 35 (N): N 118.970 118.970 119.362 -0.392 RESID 35 (N): HA 5.291 5.291 4.875 0.416 RESID 35 (N): CA 52.021 52.021 51.205 0.816 RESID 35 (N): CB 42.197 42.197 39.182 3.015 RESID 35 (N): H 7.588 7.588 7.516 0.072 RESID 36 (P): HA 4.351 4.351 4.616 -0.265 RESID 37 (D): N 116.874 116.874 116.375 0.499 RESID 37 (D): HA 4.777 4.777 4.654 0.123 RESID 37 (D): CA 54.037 54.037 54.916 -0.879 RESID 37 (D): CB 40.812 40.812 41.127 -0.315 RESID 37 (D): H 8.521 8.521 8.456 0.065 RESID 38 (N): N 120.484 120.484 118.442 2.042 RESID 38 (N): HA 5.108 5.108 4.954 0.154 RESID 38 (N): CA 51.780 51.780 53.267 -1.486 RESID 38 (N): CB 38.694 38.694 39.098 -0.404 RESID 38 (N): H 7.901 7.901 8.268 -0.367 RESID 39 (K): N 121.973 121.973 123.168 -1.195 RESID 39 (K): HA 4.019 4.019 4.390 -0.371 RESID 39 (K): CA 60.723 60.723 58.296 2.427 RESID 39 (K): CB 33.270 33.270 32.938 0.333 RESID 39 (K): H 8.362 8.362 8.556 -0.194 RESID 40 (E): N 119.447 119.447 122.027 -2.580 RESID 40 (E): HA 4.105 4.105 4.006 0.099 RESID 40 (E): CA 59.812 59.812 59.378 0.434 RESID 40 (E): CB 28.577 28.577 28.876 -0.299 RESID 40 (E): H 8.746 8.746 8.616 0.130 RESID 41 (F): N 121.498 121.498 116.599 4.899 RESID 41 (F): HA 4.171 4.171 4.073 0.098 RESID 41 (F): CA 60.572 60.572 61.015 -0.443 RESID 41 (F): CB 39.500 39.500 38.066 1.434 RESID 41 (F): H 8.273 8.273 8.101 0.172 RESID 42 (A): N 120.231 120.231 122.016 -1.785 RESID 42 (A): HA 4.111 4.111 4.246 -0.135 RESID 42 (A): CA 55.076 55.076 55.372 -0.296 RESID 42 (A): CB 18.116 18.116 18.734 -0.618 RESID 42 (A): H 8.238 8.238 8.276 -0.038 RESID 43 (E): N 117.279 117.279 118.239 -0.960 RESID 43 (E): HA 4.042 4.042 4.035 0.007 RESID 43 (E): CA 59.752 59.752 58.982 0.770 RESID 43 (E): CB 29.266 29.266 29.186 0.080 RESID 43 (E): H 8.523 8.523 8.604 -0.081 RESID 44 (K): N 119.444 119.444 120.723 -1.279 RESID 44 (K): HA 3.951 3.951 3.910 0.041 RESID 44 (K): CA 59.450 59.450 59.681 -0.231 RESID 44 (K): CB 31.606 31.606 32.231 -0.625 RESID 44 (K): H 7.356 7.356 8.243 -0.887 RESID 45 (K): N 119.401 119.401 118.465 0.936 RESID 45 (K): HA 3.600 3.600 3.947 -0.347 RESID 45 (K): CA 56.273 56.273 58.172 -1.899 RESID 45 (K): CB 29.382 29.382 31.170 -1.788 RESID 45 (K): H 7.584 7.584 7.863 -0.279 RESID 46 (F): N 121.408 121.408 121.626 -0.218 RESID 46 (F): HA 3.931 3.931 4.192 -0.261 RESID 46 (F): CA 61.562 61.562 61.570 -0.008 RESID 46 (F): CB 39.016 39.016 39.028 -0.012 RESID 46 (F): H 9.323 9.323 8.225 1.098 RESID 47 (K): N 119.512 119.512 118.801 0.711 RESID 47 (K): HA 3.913 3.913 3.847 0.066 RESID 47 (K): CA 59.350 59.350 60.054 -0.705 RESID 47 (K): CB 31.885 31.885 32.482 -0.597 RESID 47 (K): H 8.147 8.147 8.532 -0.385 RESID 48 (E): N 119.665 119.665 119.395 0.270 RESID 48 (E): HA 4.098 4.098 4.265 -0.167 RESID 48 (E): CA 58.993 58.993 59.054 -0.061 RESID 48 (E): CB 29.588 29.588 29.426 0.162 RESID 48 (E): H 7.540 7.540 8.180 -0.640 RESID 49 (V): N 120.333 120.333 121.348 -1.015 RESID 49 (V): HA 3.466 3.466 3.776 -0.310 RESID 49 (V): CA 65.620 65.620 65.749 -0.129 RESID 49 (V): CB 31.791 31.791 31.909 -0.118 RESID 49 (V): H 7.727 7.727 8.219 -0.492 RESID 50 (A): N 122.082 122.082 121.556 0.526 RESID 50 (A): HA 3.941 3.941 3.864 0.077 RESID 50 (A): CA 55.097 55.097 55.419 -0.322 RESID 50 (A): CB 17.874 17.874 18.050 -0.176 RESID 50 (A): H 8.070 8.070 7.794 0.276 RESID 51 (E): N 119.977 119.977 118.192 1.785 RESID 51 (E): HA 3.819 3.819 3.993 -0.174 RESID 51 (E): CA 58.691 58.691 58.809 -0.118 RESID 51 (E): CB 29.366 29.366 29.428 -0.062 RESID 51 (E): H 7.888 7.888 7.960 -0.072 RESID 52 (A): N 119.318 119.318 122.196 -2.878 RESID 52 (A): HA 4.339 4.339 3.994 0.345 RESID 52 (A): CA 52.636 52.636 54.708 -2.072 RESID 52 (A): CB 18.830 18.830 18.344 0.486 RESID 52 (A): H 7.727 7.727 8.211 -0.484 RESID 53 (Y): N 116.011 116.011 119.285 -3.274 RESID 53 (Y): HA 3.698 3.698 4.126 -0.428 RESID 53 (Y): CA 60.445 60.445 60.938 -0.493 RESID 53 (Y): CB 39.394 39.394 38.382 1.012 RESID 53 (Y): H 8.245 8.245 8.630 -0.385 RESID 54 (E): N 122.173 122.173 119.710 2.463 RESID 54 (E): HA 3.343 3.343 3.264 0.079 RESID 54 (E): CA 59.048 59.048 59.237 -0.189 RESID 54 (E): CB 28.953 28.953 29.399 -0.446 RESID 54 (E): H 8.125 8.125 7.569 0.556 RESID 55 (V): N 115.105 115.105 116.286 -1.181 RESID 55 (V): HA 3.428 3.428 3.645 -0.217 RESID 55 (V): CA 65.227 65.227 65.258 -0.031 RESID 55 (V): CB 31.776 31.776 31.275 0.501 RESID 55 (V): H 6.790 6.790 7.785 -0.995 RESID 56 (L): N 111.133 111.133 118.313 -7.180 RESID 56 (L): HA 3.690 3.690 3.996 -0.306 RESID 56 (L): CA 56.259 56.259 57.053 -0.794 RESID 56 (L): CB 41.662 41.662 41.676 -0.014 RESID 56 (L): H 7.737 7.737 7.526 0.211 RESID 57 (S): N 109.014 109.014 112.219 -3.205 RESID 57 (S): HA 3.960 3.960 4.204 -0.244 RESID 57 (S): CA 58.594 58.594 59.685 -1.091 RESID 57 (S): CB 63.191 63.191 63.421 -0.230 RESID 57 (S): H 7.808 7.808 7.561 0.247 RESID 58 (D): N 125.471 125.471 119.081 6.390 RESID 58 (D): HA 4.803 4.803 4.816 -0.013 RESID 58 (D): CA 52.127 52.127 52.953 -0.826 RESID 58 (D): CB 43.474 43.474 42.877 0.598 RESID 58 (D): H 7.029 7.029 7.139 -0.110 RESID 59 (K): N 125.812 125.812 125.853 -0.041 RESID 59 (K): HA 3.864 3.864 4.003 -0.139 RESID 59 (K): CA 59.798 59.798 58.991 0.807 RESID 59 (K): CB 32.240 32.240 32.484 -0.244 RESID 59 (K): H 8.731 8.731 8.846 -0.115 RESID 60 (H): N 116.930 116.930 119.003 -2.073 RESID 60 (H): HA 4.583 4.583 4.560 0.023 RESID 60 (H): CA 58.451 58.451 59.101 -0.650 RESID 60 (H): CB 29.173 29.173 30.182 -1.009 RESID 60 (H): H 8.066 8.066 7.925 0.141 RESID 61 (K): N 120.552 120.552 118.681 1.871 RESID 61 (K): HA 3.892 3.892 3.904 -0.012 RESID 61 (K): CA 59.853 59.853 59.616 0.237 RESID 61 (K): CB 32.850 32.850 32.135 0.715 RESID 61 (K): H 8.593 8.593 7.992 0.601 RESID 62 (R): N 120.957 120.957 117.978 2.979 RESID 62 (R): HA 3.710 3.710 3.955 -0.245 RESID 62 (R): CA 60.250 60.250 59.945 0.305 RESID 62 (R): CB 29.223 29.223 29.932 -0.709 RESID 62 (R): H 9.265 9.265 7.880 1.385 RESID 63 (E): N 117.661 117.661 119.163 -1.502 RESID 63 (E): HA 4.153 4.153 4.175 -0.022 RESID 63 (E): CA 59.195 59.195 58.721 0.474 RESID 63 (E): CB 28.901 28.901 29.004 -0.103 RESID 63 (E): H 7.562 7.562 7.696 -0.134 RESID 64 (I): N 119.447 119.447 121.107 -1.660 RESID 64 (I): HA 3.842 3.842 3.738 0.104 RESID 64 (I): CA 63.901 63.901 63.345 0.556 RESID 64 (I): CB 37.527 37.527 36.599 0.928 RESID 64 (I): H 7.597 7.597 7.597 -0.000 RESID 65 (Y): N 122.673 122.673 121.258 1.415 RESID 65 (Y): HA 4.122 4.122 3.996 0.126 RESID 65 (Y): CA 60.929 60.929 62.350 -1.421 RESID 65 (Y): CB 38.875 38.875 38.449 0.426 RESID 65 (Y): H 8.989 8.989 8.124 0.865 RESID 66 (D): N 121.011 121.011 118.066 2.945 RESID 66 (D): HA 4.348 4.348 4.425 -0.077 RESID 66 (D): CA 56.559 56.559 57.540 -0.981 RESID 66 (D): CB 39.591 39.591 40.943 -1.352 RESID 66 (D): H 9.331 9.331 7.793 1.538 RESID 67 (R): N 117.684 117.684 119.720 -2.036 RESID 67 (R): HA 4.085 4.085 4.104 -0.019 RESID 67 (R): CA 57.509 57.509 59.335 -1.826 RESID 67 (R): CB 31.558 31.558 30.183 1.375 RESID 67 (R): H 7.452 7.452 8.586 -1.134 RESID 68 (Y): N 115.660 115.660 119.493 -3.833 RESID 68 (Y): HA 4.770 4.770 4.523 0.247 RESID 68 (Y): CA 57.431 57.431 59.123 -1.692 RESID 68 (Y): CB 40.631 40.631 38.560 2.071 RESID 68 (Y): H 8.712 8.712 8.403 0.309 RESID 69 (G): N 109.947 109.947 108.449 1.498 RESID 69 (G): CA 44.628 44.628 46.234 -1.606 RESID 69 (G): H 8.311 8.311 7.791 0.520 RESID 70 (R): N 120.184 120.184 120.519 -0.335 RESID 70 (R): HA 4.168 4.168 4.185 -0.017 RESID 70 (R): CA 58.824 58.824 56.709 2.115 RESID 70 (R): CB 30.187 30.187 30.180 0.007 RESID 70 (R): H 8.756 8.756 7.672 1.084 N HA C CA CB H RESID 4 (Y): -2.001 0.300 ----- -3.102 -0.834 0.016 RESID 5 (Y): -4.196 -0.290 ----- 1.077 -1.209 -1.188 RESID 6 (E): 3.062 0.286 ----- 0.373 -0.542 -0.144 RESID 7 (I): 6.024 -0.270 ----- 0.437 -0.353 0.391 RESID 8 (L): -4.587 -0.123 ----- -0.907 -1.360 -0.629 RESID 9 (D): 5.027 -0.281 ----- -0.027 -3.545 -0.217 RESID 10 (V): -3.483 0.377 ----- -1.597 0.630 0.993 RESID 11 (P): ----- -0.985 ----- ----- ----- ----- RESID 12 (R): -3.582 -0.035 ----- 0.536 -0.093 -0.428 RESID 13 (S): -12.460 -0.168 ----- -2.498 -1.350 -1.644 RESID 14 (A): -2.156 -0.193 ----- 0.411 0.664 -0.075 RESID 15 (S): 1.788 0.313 ----- -0.821 1.118 0.849 RESID 16 (A): -2.694 0.114 ----- 0.452 -0.579 0.234 RESID 17 (D): 0.246 0.222 ----- -1.261 0.165 0.461 RESID 18 (D): 1.459 -0.098 ----- 0.108 -0.855 0.197 RESID 19 (I): 0.806 -0.260 ----- 0.447 -0.183 0.565 RESID 20 (K): 0.955 0.385 ----- 0.344 0.090 -0.014 RESID 21 (K): -0.815 -0.172 ----- 1.133 0.276 0.421 RESID 22 (A): 0.486 0.048 ----- -0.290 1.560 -0.628 RESID 23 (Y): -1.786 -0.103 ----- -0.999 0.476 0.646 RESID 24 (R): -1.483 -0.043 ----- -0.872 -0.535 -0.154 RESID 25 (R): -1.880 0.018 ----- 0.175 0.702 -1.048 RESID 26 (K): 0.136 0.013 ----- -2.081 0.584 0.555 RESID 27 (A): -0.402 -0.324 ----- -0.557 -1.168 0.946 RESID 28 (L): -2.160 0.072 ----- -0.930 0.117 -0.776 RESID 29 (Q): -1.370 -0.159 ----- -0.717 -0.817 -0.389 RESID 30 (W): -1.076 0.320 ----- -1.037 0.140 -0.187 RESID 31 (H): 0.016 -0.574 ----- -0.335 -0.857 -0.086 RESID 32 (P): ----- -0.362 ----- ----- ----- ----- RESID 33 (D): 2.272 -0.006 ----- 0.237 -0.143 2.126 RESID 34 (K): -1.899 0.006 ----- -0.683 -1.318 -0.314 RESID 35 (N): -0.392 0.416 ----- 0.816 3.015 0.072 RESID 36 (P): ----- -0.265 ----- ----- ----- ----- RESID 37 (D): 0.499 0.123 ----- -0.879 -0.315 0.065 RESID 38 (N): 2.042 0.154 ----- -1.486 -0.404 -0.367 RESID 39 (K): -1.195 -0.371 ----- 2.427 0.333 -0.194 RESID 40 (E): -2.580 0.099 ----- 0.434 -0.299 0.130 RESID 41 (F): 4.899 0.098 ----- -0.443 1.434 0.172 RESID 42 (A): -1.785 -0.135 ----- -0.296 -0.618 -0.038 RESID 43 (E): -0.960 0.007 ----- 0.770 0.080 -0.081 RESID 44 (K): -1.279 0.041 ----- -0.231 -0.625 -0.887 RESID 45 (K): 0.936 -0.347 ----- -1.899 -1.788 -0.279 RESID 46 (F): -0.218 -0.261 ----- -0.008 -0.012 1.098 RESID 47 (K): 0.711 0.066 ----- -0.705 -0.597 -0.385 RESID 48 (E): 0.270 -0.167 ----- -0.061 0.162 -0.640 RESID 49 (V): -1.015 -0.310 ----- -0.129 -0.118 -0.492 RESID 50 (A): 0.526 0.077 ----- -0.322 -0.176 0.276 RESID 51 (E): 1.785 -0.174 ----- -0.118 -0.062 -0.072 RESID 52 (A): -2.878 0.345 ----- -2.072 0.486 -0.484 RESID 53 (Y): -3.274 -0.428 ----- -0.493 1.012 -0.385 RESID 54 (E): 2.463 0.079 ----- -0.189 -0.446 0.556 RESID 55 (V): -1.181 -0.217 ----- -0.031 0.501 -0.995 RESID 56 (L): -7.180 -0.306 ----- -0.794 -0.014 0.211 RESID 57 (S): -3.205 -0.244 ----- -1.091 -0.230 0.247 RESID 58 (D): 6.390 -0.013 ----- -0.826 0.598 -0.110 RESID 59 (K): -0.041 -0.139 ----- 0.807 -0.244 -0.115 RESID 60 (H): -2.073 0.023 ----- -0.650 -1.009 0.141 RESID 61 (K): 1.871 -0.012 ----- 0.237 0.715 0.601 RESID 62 (R): 2.979 -0.245 ----- 0.305 -0.709 1.385 RESID 63 (E): -1.502 -0.022 ----- 0.474 -0.103 -0.134 RESID 64 (I): -1.660 0.104 ----- 0.556 0.928 -0.000 RESID 65 (Y): 1.415 0.126 ----- -1.421 0.426 0.865 RESID 66 (D): 2.945 -0.077 ----- -0.981 -1.352 1.538 RESID 67 (R): -2.036 -0.019 ----- -1.826 1.375 -1.134 RESID 68 (Y): -3.833 0.247 ----- -1.692 2.071 0.309 RESID 69 (G): 1.498 ----- ----- -1.606 ----- 0.520 RESID 70 (R): -0.335 -0.017 ----- 2.115 0.007 1.084 DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 66 Average Difference: 0.367 +/- 3.046 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 70 Average Difference: 0.047 +/- 0.251 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: 1.120 ppm Count: 65 Average Difference: 0.414 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 0.995 ppm Count: 64 Average Difference: 0.052 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 65 Average Difference: -0.056 +/- 0.679 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (S): N 115.996 115.996 110.814 5.182 RESID 3 (S): HA 4.428 4.428 3.363 1.065 RESID 3 (S): CA 56.636 56.636 59.270 -2.634 RESID 3 (S): CB 64.556 64.556 62.395 2.161 RESID 3 (S): H 8.840 8.840 7.800 1.040 RESID 4 (Y): N 119.562 119.562 120.676 -1.114 RESID 4 (Y): HA 4.470 4.470 4.114 0.356 RESID 4 (Y): CA 57.964 57.964 61.270 -3.307 RESID 4 (Y): CB 37.204 37.204 37.190 0.014 RESID 4 (Y): H 8.255 8.255 7.988 0.267 RESID 5 (Y): N 114.704 114.704 114.858 -0.154 RESID 5 (Y): HA 3.942 3.942 4.068 -0.126 RESID 5 (Y): CA 61.713 61.713 59.080 2.633 RESID 5 (Y): CB 36.983 36.983 36.867 0.116 RESID 5 (Y): H 7.137 7.137 7.623 -0.486 RESID 6 (E): N 119.884 119.884 117.837 2.047 RESID 6 (E): HA 4.260 4.260 4.165 0.095 RESID 6 (E): CA 58.479 58.479 58.140 0.339 RESID 6 (E): CB 29.656 29.656 30.029 -0.373 RESID 6 (E): H 7.622 7.622 7.197 0.425 RESID 7 (I): N 120.890 120.890 115.843 5.047 RESID 7 (I): HA 3.740 3.740 3.966 -0.226 RESID 7 (I): CA 63.886 63.886 63.463 0.423 RESID 7 (I): CB 38.026 38.026 38.083 -0.057 RESID 7 (I): H 8.174 8.174 7.873 0.300 RESID 8 (L): N 115.091 115.091 118.834 -3.743 RESID 8 (L): HA 4.276 4.276 4.438 -0.162 RESID 8 (L): CA 54.662 54.662 57.306 -2.644 RESID 8 (L): CB 41.866 41.866 43.995 -2.130 RESID 8 (L): H 7.039 7.039 7.973 -0.934 RESID 9 (D): N 119.283 119.283 114.018 5.265 RESID 9 (D): HA 4.308 4.308 4.582 -0.274 RESID 9 (D): CA 54.315 54.315 54.677 -0.362 RESID 9 (D): CB 39.506 39.506 42.114 -2.608 RESID 9 (D): H 7.997 7.997 7.824 0.173 RESID 10 (V): N 111.344 111.344 115.380 -4.036 RESID 10 (V): HA 4.956 4.956 4.604 0.352 RESID 10 (V): CA 56.786 56.786 57.618 -0.832 RESID 10 (V): CB 33.666 33.666 33.103 0.563 RESID 10 (V): H 8.115 8.115 7.621 0.494 RESID 11 (P): HA 3.718 3.718 4.831 -1.113 RESID 12 (R): N 118.354 118.354 117.546 0.808 RESID 12 (R): HA 4.528 4.528 4.470 0.058 RESID 12 (R): CA 57.646 57.646 58.032 -0.386 RESID 12 (R): CB 29.246 29.246 29.901 -0.655 RESID 12 (R): H 8.291 8.291 8.860 -0.569 RESID 13 (S): N 107.420 107.420 114.748 -7.328 RESID 13 (S): HA 4.285 4.285 4.374 -0.089 RESID 13 (S): CA 56.468 56.468 59.675 -3.207 RESID 13 (S): CB 62.713 62.713 63.127 -0.414 RESID 13 (S): H 7.181 7.181 8.058 -0.877 RESID 14 (A): N 124.202 124.202 125.152 -0.950 RESID 14 (A): HA 4.326 4.326 4.452 -0.126 RESID 14 (A): CA 52.570 52.570 51.822 0.749 RESID 14 (A): CB 20.312 20.312 20.041 0.271 RESID 14 (A): H 7.631 7.631 7.412 0.219 RESID 15 (S): N 118.770 118.770 117.325 1.445 RESID 15 (S): HA 4.675 4.675 4.395 0.280 RESID 15 (S): CA 56.381 56.381 58.000 -1.619 RESID 15 (S): CB 65.323 65.323 64.210 1.113 RESID 15 (S): H 9.295 9.295 8.427 0.868 RESID 16 (A): N 122.893 122.893 124.986 -2.093 RESID 16 (A): HA 4.144 4.144 4.070 0.074 RESID 16 (A): CA 55.293 55.293 55.576 -0.283 RESID 16 (A): CB 18.305 18.305 18.589 -0.284 RESID 16 (A): H 9.025 9.025 8.774 0.251 RESID 17 (D): N 118.305 118.305 116.763 1.542 RESID 17 (D): HA 4.505 4.505 4.315 0.190 RESID 17 (D): CA 57.169 57.169 57.599 -0.430 RESID 17 (D): CB 40.722 40.722 40.613 0.109 RESID 17 (D): H 8.403 8.403 8.709 -0.306 RESID 18 (D): N 121.474 121.474 119.954 1.520 RESID 18 (D): HA 4.409 4.409 4.429 -0.020 RESID 18 (D): CA 57.080 57.080 57.105 -0.025 RESID 18 (D): CB 40.199 40.199 40.862 -0.663 RESID 18 (D): H 8.062 8.062 7.819 0.243 RESID 19 (I): N 122.227 122.227 120.783 1.444 RESID 19 (I): HA 3.653 3.653 3.703 -0.050 RESID 19 (I): CA 65.189 65.189 64.778 0.411 RESID 19 (I): CB 37.809 37.809 38.101 -0.292 RESID 19 (I): H 8.181 8.181 7.606 0.575 RESID 20 (K): N 120.936 120.936 120.357 0.579 RESID 20 (K): HA 4.201 4.201 3.274 0.927 RESID 20 (K): CA 60.395 60.395 59.629 0.766 RESID 20 (K): CB 32.439 32.439 32.120 0.319 RESID 20 (K): H 8.035 8.035 8.312 -0.277 RESID 21 (K): N 118.610 118.610 118.171 0.439 RESID 21 (K): HA 3.967 3.967 3.851 0.116 RESID 21 (K): CA 59.706 59.706 58.718 0.988 RESID 21 (K): CB 32.578 32.578 31.965 0.613 RESID 21 (K): H 8.204 8.204 7.918 0.286 RESID 22 (A): N 122.873 122.873 122.435 0.438 RESID 22 (A): HA 4.175 4.175 4.090 0.085 RESID 22 (A): CA 54.795 54.795 55.094 -0.299 RESID 22 (A): CB 19.802 19.802 18.171 1.631 RESID 22 (A): H 8.091 8.091 7.823 0.268 RESID 23 (Y): N 118.422 118.422 116.387 2.035 RESID 23 (Y): HA 3.949 3.949 4.224 -0.275 RESID 23 (Y): CA 60.450 60.450 58.859 1.591 RESID 23 (Y): CB 38.541 38.541 37.396 1.145 RESID 23 (Y): H 8.527 8.527 7.854 0.673 RESID 24 (R): N 117.379 117.379 121.045 -3.666 RESID 24 (R): HA 3.462 3.462 3.963 -0.501 RESID 24 (R): CA 58.922 58.922 58.901 0.021 RESID 24 (R): CB 29.546 29.546 29.512 0.034 RESID 24 (R): H 7.878 7.878 7.632 0.246 RESID 25 (R): N 117.097 117.097 118.069 -0.972 RESID 25 (R): HA 4.046 4.046 4.055 -0.009 RESID 25 (R): CA 59.385 59.385 59.131 0.254 RESID 25 (R): CB 30.432 30.432 29.633 0.799 RESID 25 (R): H 7.612 7.612 8.348 -0.736 RESID 26 (K): N 120.499 120.499 121.415 -0.916 RESID 26 (K): HA 4.207 4.207 4.280 -0.073 RESID 26 (K): CA 57.162 57.162 59.167 -2.006 RESID 26 (K): CB 33.115 33.115 32.529 0.586 RESID 26 (K): H 8.460 8.460 7.637 0.823 RESID 27 (A): N 122.515 122.515 122.037 0.478 RESID 27 (A): HA 3.965 3.965 4.359 -0.394 RESID 27 (A): CA 54.642 54.642 55.027 -0.385 RESID 27 (A): CB 17.297 17.297 18.829 -1.532 RESID 27 (A): H 9.009 9.009 8.311 0.698 RESID 28 (L): N 116.108 116.108 117.420 -1.312 RESID 28 (L): HA 4.140 4.140 4.071 0.069 RESID 28 (L): CA 56.816 56.816 57.783 -0.967 RESID 28 (L): CB 41.855 41.855 41.787 0.068 RESID 28 (L): H 7.149 7.149 7.637 -0.488 RESID 29 (Q): N 118.295 118.295 118.897 -0.602 RESID 29 (Q): HA 3.726 3.726 3.933 -0.207 RESID 29 (Q): CA 58.194 58.194 58.727 -0.533 RESID 29 (Q): CB 28.132 28.132 28.541 -0.409 RESID 29 (Q): H 7.552 7.552 7.663 -0.111 RESID 30 (W): N 114.410 114.410 115.095 -0.685 RESID 30 (W): HA 5.111 5.111 4.894 0.217 RESID 30 (W): CA 55.313 55.313 56.681 -1.368 RESID 30 (W): CB 30.039 30.039 29.502 0.537 RESID 30 (W): H 7.713 7.713 7.359 0.354 RESID 31 (H): N 121.533 121.533 121.927 -0.394 RESID 31 (H): HA 3.966 3.966 4.781 -0.815 RESID 31 (H): CA 56.612 56.612 56.989 -0.377 RESID 31 (H): CB 31.108 31.108 32.169 -1.061 RESID 31 (H): H 7.299 7.299 7.473 -0.174 RESID 32 (P): HA 4.092 4.092 4.172 -0.080 RESID 33 (D): N 120.057 120.057 117.150 2.907 RESID 33 (D): HA 4.471 4.471 4.437 0.034 RESID 33 (D): CA 56.534 56.534 55.884 0.650 RESID 33 (D): CB 39.831 39.831 39.815 0.016 RESID 33 (D): H 10.765 10.765 8.383 2.382 RESID 34 (K): N 116.570 116.570 118.263 -1.693 RESID 34 (K): HA 4.448 4.448 4.549 -0.101 RESID 34 (K): CA 54.078 54.078 54.888 -0.810 RESID 34 (K): CB 32.455 32.455 32.550 -0.095 RESID 34 (K): H 7.842 7.842 8.034 -0.192 RESID 35 (N): N 118.970 118.970 119.725 -0.755 RESID 35 (N): HA 5.291 5.291 5.003 0.288 RESID 35 (N): CA 52.021 52.021 50.765 1.256 RESID 35 (N): CB 42.197 42.197 40.084 2.113 RESID 35 (N): H 7.588 7.588 7.514 0.074 RESID 36 (P): HA 4.351 4.351 4.655 -0.304 RESID 37 (D): N 116.874 116.874 116.301 0.573 RESID 37 (D): HA 4.777 4.777 4.692 0.085 RESID 37 (D): CA 54.037 54.037 54.786 -0.749 RESID 37 (D): CB 40.812 40.812 41.187 -0.375 RESID 37 (D): H 8.521 8.521 8.412 0.109 RESID 38 (N): N 120.484 120.484 119.632 0.852 RESID 38 (N): HA 5.108 5.108 4.925 0.183 RESID 38 (N): CA 51.780 51.780 53.041 -1.261 RESID 38 (N): CB 38.694 38.694 39.039 -0.345 RESID 38 (N): H 7.901 7.901 8.182 -0.281 RESID 39 (K): N 121.973 121.973 123.781 -1.808 RESID 39 (K): HA 4.019 4.019 4.277 -0.258 RESID 39 (K): CA 60.723 60.723 58.299 2.424 RESID 39 (K): CB 33.270 33.270 32.839 0.431 RESID 39 (K): H 8.362 8.362 8.646 -0.284 RESID 40 (E): N 119.447 119.447 122.133 -2.686 RESID 40 (E): HA 4.105 4.105 3.931 0.174 RESID 40 (E): CA 59.812 59.812 59.630 0.182 RESID 40 (E): CB 28.577 28.577 29.015 -0.438 RESID 40 (E): H 8.746 8.746 8.699 0.047 RESID 41 (F): N 121.498 121.498 116.912 4.586 RESID 41 (F): HA 4.171 4.171 4.019 0.152 RESID 41 (F): CA 60.572 60.572 61.269 -0.697 RESID 41 (F): CB 39.500 39.500 37.751 1.749 RESID 41 (F): H 8.273 8.273 8.023 0.250 RESID 42 (A): N 120.231 120.231 121.846 -1.615 RESID 42 (A): HA 4.111 4.111 3.910 0.201 RESID 42 (A): CA 55.076 55.076 55.260 -0.183 RESID 42 (A): CB 18.116 18.116 18.255 -0.139 RESID 42 (A): H 8.238 8.238 7.733 0.505 RESID 43 (E): N 117.279 117.279 118.399 -1.120 RESID 43 (E): HA 4.042 4.042 4.002 0.040 RESID 43 (E): CA 59.752 59.752 59.375 0.377 RESID 43 (E): CB 29.266 29.266 29.489 -0.223 RESID 43 (E): H 8.523 8.523 8.133 0.390 RESID 44 (K): N 119.444 119.444 119.672 -0.228 RESID 44 (K): HA 3.951 3.951 4.079 -0.128 RESID 44 (K): CA 59.450 59.450 58.602 0.848 RESID 44 (K): CB 31.606 31.606 32.024 -0.418 RESID 44 (K): H 7.356 7.356 8.368 -1.012 RESID 45 (K): N 119.401 119.401 119.419 -0.018 RESID 45 (K): HA 3.600 3.600 4.020 -0.420 RESID 45 (K): CA 56.273 56.273 57.854 -1.581 RESID 45 (K): CB 29.382 29.382 31.305 -1.923 RESID 45 (K): H 7.584 7.584 8.157 -0.573 RESID 46 (F): N 121.408 121.408 122.218 -0.810 RESID 46 (F): HA 3.931 3.931 4.179 -0.248 RESID 46 (F): CA 61.562 61.562 61.829 -0.267 RESID 46 (F): CB 39.016 39.016 39.105 -0.089 RESID 46 (F): H 9.323 9.323 8.577 0.746 RESID 47 (K): N 119.512 119.512 118.540 0.972 RESID 47 (K): HA 3.913 3.913 3.985 -0.072 RESID 47 (K): CA 59.350 59.350 59.229 0.121 RESID 47 (K): CB 31.885 31.885 31.777 0.108 RESID 47 (K): H 8.147 8.147 8.295 -0.148 RESID 48 (E): N 119.665 119.665 120.003 -0.338 RESID 48 (E): HA 4.098 4.098 4.185 -0.087 RESID 48 (E): CA 58.993 58.993 59.355 -0.362 RESID 48 (E): CB 29.588 29.588 29.642 -0.054 RESID 48 (E): H 7.540 7.540 8.051 -0.511 RESID 49 (V): N 120.333 120.333 119.732 0.601 RESID 49 (V): HA 3.466 3.466 3.763 -0.297 RESID 49 (V): CA 65.620 65.620 65.768 -0.148 RESID 49 (V): CB 31.791 31.791 31.743 0.048 RESID 49 (V): H 7.727 7.727 8.362 -0.635 RESID 50 (A): N 122.082 122.082 121.780 0.302 RESID 50 (A): HA 3.941 3.941 4.196 -0.255 RESID 50 (A): CA 55.097 55.097 55.466 -0.369 RESID 50 (A): CB 17.874 17.874 18.065 -0.191 RESID 50 (A): H 8.070 8.070 7.649 0.421 RESID 51 (E): N 119.977 119.977 117.837 2.140 RESID 51 (E): HA 3.819 3.819 3.858 -0.039 RESID 51 (E): CA 58.691 58.691 58.725 -0.034 RESID 51 (E): CB 29.366 29.366 29.369 -0.003 RESID 51 (E): H 7.888 7.888 7.989 -0.101 RESID 52 (A): N 119.318 119.318 122.516 -3.198 RESID 52 (A): HA 4.339 4.339 3.967 0.372 RESID 52 (A): CA 52.636 52.636 54.697 -2.061 RESID 52 (A): CB 18.830 18.830 18.392 0.438 RESID 52 (A): H 7.727 7.727 7.817 -0.090 RESID 53 (Y): N 116.011 116.011 118.263 -2.252 RESID 53 (Y): HA 3.698 3.698 4.149 -0.451 RESID 53 (Y): CA 60.445 60.445 60.423 0.022 RESID 53 (Y): CB 39.394 39.394 37.435 1.959 RESID 53 (Y): H 8.245 8.245 8.725 -0.480 RESID 54 (E): N 122.173 122.173 119.413 2.760 RESID 54 (E): HA 3.343 3.343 3.573 -0.230 RESID 54 (E): CA 59.048 59.048 58.748 0.300 RESID 54 (E): CB 28.953 28.953 28.949 0.004 RESID 54 (E): H 8.125 8.125 7.030 1.095 RESID 55 (V): N 115.105 115.105 119.661 -4.556 RESID 55 (V): HA 3.428 3.428 3.660 -0.232 RESID 55 (V): CA 65.227 65.227 65.352 -0.125 RESID 55 (V): CB 31.776 31.776 31.670 0.106 RESID 55 (V): H 6.790 6.790 7.436 -0.646 RESID 56 (L): N 111.133 111.133 118.325 -7.192 RESID 56 (L): HA 3.690 3.690 3.983 -0.293 RESID 56 (L): CA 56.259 56.259 56.975 -0.716 RESID 56 (L): CB 41.662 41.662 41.729 -0.067 RESID 56 (L): H 7.737 7.737 8.407 -0.670 RESID 57 (S): N 109.014 109.014 111.732 -2.718 RESID 57 (S): HA 3.960 3.960 4.342 -0.382 RESID 57 (S): CA 58.594 58.594 59.770 -1.176 RESID 57 (S): CB 63.191 63.191 64.069 -0.877 RESID 57 (S): H 7.808 7.808 7.647 0.161 RESID 58 (D): N 125.471 125.471 120.142 5.329 RESID 58 (D): HA 4.803 4.803 4.726 0.077 RESID 58 (D): CA 52.127 52.127 52.832 -0.705 RESID 58 (D): CB 43.474 43.474 42.733 0.741 RESID 58 (D): H 7.029 7.029 7.375 -0.346 RESID 59 (K): N 125.812 125.812 127.689 -1.877 RESID 59 (K): HA 3.864 3.864 3.922 -0.058 RESID 59 (K): CA 59.798 59.798 59.371 0.427 RESID 59 (K): CB 32.240 32.240 31.586 0.654 RESID 59 (K): H 8.731 8.731 8.701 0.030 RESID 60 (H): N 116.930 116.930 119.391 -2.461 RESID 60 (H): HA 4.583 4.583 4.894 -0.311 RESID 60 (H): CA 58.451 58.451 58.315 0.136 RESID 60 (H): CB 29.173 29.173 29.314 -0.141 RESID 60 (H): H 8.066 8.066 7.519 0.547 RESID 61 (K): N 120.552 120.552 120.348 0.204 RESID 61 (K): HA 3.892 3.892 4.015 -0.123 RESID 61 (K): CA 59.853 59.853 59.377 0.476 RESID 61 (K): CB 32.850 32.850 32.399 0.451 RESID 61 (K): H 8.593 8.593 8.849 -0.256 RESID 62 (R): N 120.957 120.957 118.809 2.148 RESID 62 (R): HA 3.710 3.710 4.130 -0.420 RESID 62 (R): CA 60.250 60.250 58.678 1.572 RESID 62 (R): CB 29.223 29.223 29.551 -0.328 RESID 62 (R): H 9.265 9.265 8.012 1.253 RESID 63 (E): N 117.661 117.661 120.228 -2.567 RESID 63 (E): HA 4.153 4.153 4.103 0.050 RESID 63 (E): CA 59.195 59.195 59.385 -0.190 RESID 63 (E): CB 28.901 28.901 29.410 -0.509 RESID 63 (E): H 7.562 7.562 7.626 -0.064 RESID 64 (I): N 119.447 119.447 120.371 -0.924 RESID 64 (I): HA 3.842 3.842 3.806 0.036 RESID 64 (I): CA 63.901 63.901 64.454 -0.553 RESID 64 (I): CB 37.527 37.527 37.775 -0.248 RESID 64 (I): H 7.597 7.597 7.790 -0.193 RESID 65 (Y): N 122.673 122.673 120.723 1.950 RESID 65 (Y): HA 4.122 4.122 4.054 0.068 RESID 65 (Y): CA 60.929 60.929 61.682 -0.753 RESID 65 (Y): CB 38.875 38.875 38.552 0.323 RESID 65 (Y): H 8.989 8.989 8.521 0.468 RESID 66 (D): N 121.011 121.011 118.393 2.618 RESID 66 (D): HA 4.348 4.348 4.255 0.093 RESID 66 (D): CA 56.559 56.559 57.382 -0.823 RESID 66 (D): CB 39.591 39.591 41.172 -1.581 RESID 66 (D): H 9.331 9.331 8.164 1.167 RESID 67 (R): N 117.684 117.684 118.230 -0.546 RESID 67 (R): HA 4.085 4.085 4.207 -0.122 RESID 67 (R): CA 57.509 57.509 58.724 -1.215 RESID 67 (R): CB 31.558 31.558 30.458 1.100 RESID 67 (R): H 7.452 7.452 7.723 -0.271 RESID 68 (Y): N 115.660 115.660 120.225 -4.565 RESID 68 (Y): HA 4.770 4.770 4.660 0.110 RESID 68 (Y): CA 57.431 57.431 58.032 -0.601 RESID 68 (Y): CB 40.631 40.631 38.586 2.045 RESID 68 (Y): H 8.712 8.712 8.561 0.151 RESID 69 (G): N 109.947 109.947 108.225 1.722 RESID 69 (G): CA 44.628 44.628 45.910 -1.282 RESID 69 (G): H 8.311 8.311 7.882 0.429 RESID 70 (R): N 120.184 120.184 120.218 -0.034 RESID 70 (R): HA 4.168 4.168 4.153 0.015 RESID 70 (R): CA 58.824 58.824 56.630 2.194 RESID 70 (R): CB 30.187 30.187 30.025 0.162 RESID 70 (R): H 8.756 8.756 7.986 0.770 N HA C CA CB H RESID 4 (Y): -1.114 0.356 ----- -3.307 0.014 0.267 RESID 5 (Y): -0.154 -0.126 ----- 2.633 0.116 -0.486 RESID 6 (E): 2.047 0.095 ----- 0.339 -0.373 0.425 RESID 7 (I): 5.047 -0.226 ----- 0.423 -0.057 0.300 RESID 8 (L): -3.743 -0.162 ----- -2.644 -2.130 -0.934 RESID 9 (D): 5.265 -0.274 ----- -0.362 -2.608 0.173 RESID 10 (V): -4.036 0.352 ----- -0.832 0.563 0.494 RESID 11 (P): ----- -1.113 ----- ----- ----- ----- RESID 12 (R): 0.808 0.058 ----- -0.386 -0.655 -0.569 RESID 13 (S): -7.328 -0.089 ----- -3.207 -0.414 -0.877 RESID 14 (A): -0.950 -0.126 ----- 0.749 0.271 0.219 RESID 15 (S): 1.445 0.280 ----- -1.619 1.113 0.868 RESID 16 (A): -2.093 0.074 ----- -0.283 -0.284 0.251 RESID 17 (D): 1.542 0.190 ----- -0.430 0.109 -0.306 RESID 18 (D): 1.520 -0.020 ----- -0.025 -0.663 0.243 RESID 19 (I): 1.444 -0.050 ----- 0.411 -0.292 0.575 RESID 20 (K): 0.579 0.927 ----- 0.766 0.319 -0.277 RESID 21 (K): 0.439 0.116 ----- 0.988 0.613 0.286 RESID 22 (A): 0.438 0.085 ----- -0.299 1.631 0.268 RESID 23 (Y): 2.035 -0.275 ----- 1.591 1.145 0.673 RESID 24 (R): -3.666 -0.501 ----- 0.021 0.034 0.246 RESID 25 (R): -0.972 -0.009 ----- 0.254 0.799 -0.736 RESID 26 (K): -0.916 -0.073 ----- -2.006 0.586 0.823 RESID 27 (A): 0.478 -0.394 ----- -0.385 -1.532 0.698 RESID 28 (L): -1.312 0.069 ----- -0.967 0.068 -0.488 RESID 29 (Q): -0.602 -0.207 ----- -0.533 -0.409 -0.111 RESID 30 (W): -0.685 0.217 ----- -1.368 0.537 0.354 RESID 31 (H): -0.394 -0.815 ----- -0.377 -1.061 -0.174 RESID 32 (P): ----- -0.080 ----- ----- ----- ----- RESID 33 (D): 2.907 0.034 ----- 0.650 0.016 2.382 RESID 34 (K): -1.693 -0.101 ----- -0.810 -0.095 -0.192 RESID 35 (N): -0.755 0.288 ----- 1.256 2.113 0.074 RESID 36 (P): ----- -0.304 ----- ----- ----- ----- RESID 37 (D): 0.573 0.085 ----- -0.749 -0.375 0.109 RESID 38 (N): 0.852 0.183 ----- -1.261 -0.345 -0.281 RESID 39 (K): -1.808 -0.258 ----- 2.424 0.431 -0.284 RESID 40 (E): -2.686 0.174 ----- 0.182 -0.438 0.047 RESID 41 (F): 4.586 0.152 ----- -0.697 1.749 0.250 RESID 42 (A): -1.615 0.201 ----- -0.183 -0.139 0.505 RESID 43 (E): -1.120 0.040 ----- 0.377 -0.223 0.390 RESID 44 (K): -0.228 -0.128 ----- 0.848 -0.418 -1.012 RESID 45 (K): -0.018 -0.420 ----- -1.581 -1.923 -0.573 RESID 46 (F): -0.810 -0.248 ----- -0.267 -0.089 0.746 RESID 47 (K): 0.972 -0.072 ----- 0.121 0.108 -0.148 RESID 48 (E): -0.338 -0.087 ----- -0.362 -0.054 -0.511 RESID 49 (V): 0.601 -0.297 ----- -0.148 0.048 -0.635 RESID 50 (A): 0.302 -0.255 ----- -0.369 -0.191 0.421 RESID 51 (E): 2.140 -0.039 ----- -0.034 -0.003 -0.101 RESID 52 (A): -3.198 0.372 ----- -2.061 0.438 -0.090 RESID 53 (Y): -2.252 -0.451 ----- 0.022 1.959 -0.480 RESID 54 (E): 2.760 -0.230 ----- 0.300 0.004 1.095 RESID 55 (V): -4.556 -0.232 ----- -0.125 0.106 -0.646 RESID 56 (L): -7.192 -0.293 ----- -0.716 -0.067 -0.670 RESID 57 (S): -2.718 -0.382 ----- -1.176 -0.877 0.161 RESID 58 (D): 5.329 0.077 ----- -0.705 0.741 -0.346 RESID 59 (K): -1.877 -0.058 ----- 0.427 0.654 0.030 RESID 60 (H): -2.461 -0.311 ----- 0.136 -0.141 0.547 RESID 61 (K): 0.204 -0.123 ----- 0.476 0.451 -0.256 RESID 62 (R): 2.148 -0.420 ----- 1.572 -0.328 1.253 RESID 63 (E): -2.567 0.050 ----- -0.190 -0.509 -0.064 RESID 64 (I): -0.924 0.036 ----- -0.553 -0.248 -0.193 RESID 65 (Y): 1.950 0.068 ----- -0.753 0.323 0.468 RESID 66 (D): 2.618 0.093 ----- -0.823 -1.581 1.167 RESID 67 (R): -0.546 -0.122 ----- -1.215 1.100 -0.271 RESID 68 (Y): -4.565 0.110 ----- -0.601 2.045 0.151 RESID 69 (G): 1.722 ----- ----- -1.282 ----- 0.429 RESID 70 (R): -0.034 0.015 ----- 2.194 0.162 0.770 DATA CS_STAT_INFO N RMS: 2.922 ppm Count: 66 Average Difference: 0.051 +/- 2.944 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 70 Average Difference: 0.044 +/- 0.319 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: 1.197 ppm Count: 65 Average Difference: 0.295 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 0.927 ppm Count: 64 Average Difference: -0.063 +/- 0.932 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 65 Average Difference: -0.115 +/- 0.603 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (S): N 115.996 115.996 113.073 2.923 RESID 3 (S): HA 4.428 4.428 4.065 0.363 RESID 3 (S): CA 56.636 56.636 59.080 -2.444 RESID 3 (S): CB 64.556 64.556 61.723 2.833 RESID 3 (S): H 8.840 8.840 8.386 0.454 RESID 4 (Y): N 119.562 119.562 119.105 0.457 RESID 4 (Y): HA 4.470 4.470 4.140 0.330 RESID 4 (Y): CA 57.964 57.964 61.054 -3.090 RESID 4 (Y): CB 37.204 37.204 38.068 -0.864 RESID 4 (Y): H 8.255 8.255 8.226 0.029 RESID 5 (Y): N 114.704 114.704 118.509 -3.805 RESID 5 (Y): HA 3.942 3.942 4.430 -0.488 RESID 5 (Y): CA 61.713 61.713 61.165 0.548 RESID 5 (Y): CB 36.983 36.983 38.205 -1.222 RESID 5 (Y): H 7.137 7.137 8.566 -1.429 RESID 6 (E): N 119.884 119.884 116.671 3.213 RESID 6 (E): HA 4.260 4.260 4.191 0.069 RESID 6 (E): CA 58.479 58.479 58.585 -0.106 RESID 6 (E): CB 29.656 29.656 29.426 0.230 RESID 6 (E): H 7.622 7.622 8.225 -0.603 RESID 7 (I): N 120.890 120.890 115.453 5.437 RESID 7 (I): HA 3.740 3.740 3.976 -0.236 RESID 7 (I): CA 63.886 63.886 63.509 0.377 RESID 7 (I): CB 38.026 38.026 38.077 -0.051 RESID 7 (I): H 8.174 8.174 7.967 0.207 RESID 8 (L): N 115.091 115.091 119.132 -4.041 RESID 8 (L): HA 4.276 4.276 4.484 -0.208 RESID 8 (L): CA 54.662 54.662 56.467 -1.805 RESID 8 (L): CB 41.866 41.866 44.114 -2.248 RESID 8 (L): H 7.039 7.039 7.856 -0.817 RESID 9 (D): N 119.283 119.283 115.151 4.132 RESID 9 (D): HA 4.308 4.308 4.515 -0.207 RESID 9 (D): CA 54.315 54.315 54.361 -0.046 RESID 9 (D): CB 39.506 39.506 43.718 -4.213 RESID 9 (D): H 7.997 7.997 8.482 -0.485 RESID 10 (V): N 111.344 111.344 115.929 -4.585 RESID 10 (V): HA 4.956 4.956 4.596 0.360 RESID 10 (V): CA 56.786 56.786 57.882 -1.096 RESID 10 (V): CB 33.666 33.666 33.069 0.597 RESID 10 (V): H 8.115 8.115 7.434 0.681 RESID 11 (P): HA 3.718 3.718 4.638 -0.920 RESID 12 (R): N 118.354 118.354 112.949 5.405 RESID 12 (R): HA 4.528 4.528 4.293 0.235 RESID 12 (R): CA 57.646 57.646 57.151 0.495 RESID 12 (R): CB 29.246 29.246 29.922 -0.676 RESID 12 (R): H 8.291 8.291 7.898 0.393 RESID 13 (S): N 107.420 107.420 116.484 -9.064 RESID 13 (S): HA 4.285 4.285 4.504 -0.219 RESID 13 (S): CA 56.468 56.468 56.891 -0.423 RESID 13 (S): CB 62.713 62.713 63.122 -0.409 RESID 13 (S): H 7.181 7.181 8.301 -1.120 RESID 14 (A): N 124.202 124.202 124.188 0.014 RESID 14 (A): HA 4.326 4.326 4.452 -0.126 RESID 14 (A): CA 52.570 52.570 51.775 0.795 RESID 14 (A): CB 20.312 20.312 19.836 0.476 RESID 14 (A): H 7.631 7.631 7.572 0.059 RESID 15 (S): N 118.770 118.770 117.198 1.572 RESID 15 (S): HA 4.675 4.675 4.315 0.360 RESID 15 (S): CA 56.381 56.381 58.375 -1.994 RESID 15 (S): CB 65.323 65.323 63.788 1.535 RESID 15 (S): H 9.295 9.295 8.440 0.855 RESID 16 (A): N 122.893 122.893 129.041 -6.148 RESID 16 (A): HA 4.144 4.144 4.033 0.111 RESID 16 (A): CA 55.293 55.293 55.127 0.166 RESID 16 (A): CB 18.305 18.305 18.672 -0.367 RESID 16 (A): H 9.025 9.025 8.816 0.209 RESID 17 (D): N 118.305 118.305 117.327 0.978 RESID 17 (D): HA 4.505 4.505 4.426 0.079 RESID 17 (D): CA 57.169 57.169 57.383 -0.214 RESID 17 (D): CB 40.722 40.722 40.592 0.130 RESID 17 (D): H 8.403 8.403 8.567 -0.164 RESID 18 (D): N 121.474 121.474 120.604 0.870 RESID 18 (D): HA 4.409 4.409 4.470 -0.061 RESID 18 (D): CA 57.080 57.080 56.971 0.109 RESID 18 (D): CB 40.199 40.199 40.807 -0.608 RESID 18 (D): H 8.062 8.062 7.984 0.078 RESID 19 (I): N 122.227 122.227 120.682 1.545 RESID 19 (I): HA 3.653 3.653 3.682 -0.029 RESID 19 (I): CA 65.189 65.189 65.118 0.071 RESID 19 (I): CB 37.809 37.809 37.903 -0.094 RESID 19 (I): H 8.181 8.181 7.565 0.616 RESID 20 (K): N 120.936 120.936 119.678 1.258 RESID 20 (K): HA 4.201 4.201 4.081 0.120 RESID 20 (K): CA 60.395 60.395 59.135 1.260 RESID 20 (K): CB 32.439 32.439 31.559 0.880 RESID 20 (K): H 8.035 8.035 8.181 -0.146 RESID 21 (K): N 118.610 118.610 119.841 -1.231 RESID 21 (K): HA 3.967 3.967 4.092 -0.125 RESID 21 (K): CA 59.706 59.706 58.733 0.973 RESID 21 (K): CB 32.578 32.578 31.910 0.668 RESID 21 (K): H 8.204 8.204 8.152 0.052 RESID 22 (A): N 122.873 122.873 122.311 0.562 RESID 22 (A): HA 4.175 4.175 4.032 0.143 RESID 22 (A): CA 54.795 54.795 55.106 -0.311 RESID 22 (A): CB 19.802 19.802 18.335 1.467 RESID 22 (A): H 8.091 8.091 8.581 -0.490 RESID 23 (Y): N 118.422 118.422 120.243 -1.821 RESID 23 (Y): HA 3.949 3.949 4.077 -0.128 RESID 23 (Y): CA 60.450 60.450 61.344 -0.894 RESID 23 (Y): CB 38.541 38.541 38.127 0.414 RESID 23 (Y): H 8.527 8.527 8.523 0.004 RESID 24 (R): N 117.379 117.379 119.155 -1.776 RESID 24 (R): HA 3.462 3.462 3.332 0.130 RESID 24 (R): CA 58.922 58.922 59.794 -0.872 RESID 24 (R): CB 29.546 29.546 30.026 -0.480 RESID 24 (R): H 7.878 7.878 8.446 -0.568 RESID 25 (R): N 117.097 117.097 119.912 -2.815 RESID 25 (R): HA 4.046 4.046 3.946 0.100 RESID 25 (R): CA 59.385 59.385 59.547 -0.162 RESID 25 (R): CB 30.432 30.432 30.040 0.392 RESID 25 (R): H 7.612 7.612 8.580 -0.968 RESID 26 (K): N 120.499 120.499 119.614 0.885 RESID 26 (K): HA 4.207 4.207 4.118 0.089 RESID 26 (K): CA 57.162 57.162 59.401 -2.240 RESID 26 (K): CB 33.115 33.115 32.451 0.664 RESID 26 (K): H 8.460 8.460 7.740 0.720 RESID 27 (A): N 122.515 122.515 122.041 0.474 RESID 27 (A): HA 3.965 3.965 4.233 -0.268 RESID 27 (A): CA 54.642 54.642 54.797 -0.155 RESID 27 (A): CB 17.297 17.297 18.564 -1.267 RESID 27 (A): H 9.009 9.009 7.998 1.011 RESID 28 (L): N 116.108 116.108 118.366 -2.258 RESID 28 (L): HA 4.140 4.140 3.858 0.282 RESID 28 (L): CA 56.816 56.816 57.868 -1.052 RESID 28 (L): CB 41.855 41.855 41.920 -0.065 RESID 28 (L): H 7.149 7.149 7.736 -0.587 RESID 29 (Q): N 118.295 118.295 119.549 -1.254 RESID 29 (Q): HA 3.726 3.726 3.914 -0.188 RESID 29 (Q): CA 58.194 58.194 58.843 -0.649 RESID 29 (Q): CB 28.132 28.132 28.873 -0.741 RESID 29 (Q): H 7.552 7.552 7.736 -0.184 RESID 30 (W): N 114.410 114.410 115.820 -1.410 RESID 30 (W): HA 5.111 5.111 4.795 0.316 RESID 30 (W): CA 55.313 55.313 56.355 -1.042 RESID 30 (W): CB 30.039 30.039 29.856 0.183 RESID 30 (W): H 7.713 7.713 7.391 0.322 RESID 31 (H): N 121.533 121.533 121.006 0.527 RESID 31 (H): HA 3.966 3.966 4.688 -0.722 RESID 31 (H): CA 56.612 56.612 56.699 -0.087 RESID 31 (H): CB 31.108 31.108 31.765 -0.657 RESID 31 (H): H 7.299 7.299 7.438 -0.139 RESID 32 (P): HA 4.092 4.092 4.404 -0.312 RESID 33 (D): N 120.057 120.057 116.898 3.159 RESID 33 (D): HA 4.471 4.471 4.554 -0.083 RESID 33 (D): CA 56.534 56.534 55.891 0.643 RESID 33 (D): CB 39.831 39.831 40.830 -0.999 RESID 33 (D): H 10.765 10.765 8.254 2.511 RESID 34 (K): N 116.570 116.570 117.622 -1.052 RESID 34 (K): HA 4.448 4.448 4.388 0.060 RESID 34 (K): CA 54.078 54.078 55.325 -1.247 RESID 34 (K): CB 32.455 32.455 34.075 -1.620 RESID 34 (K): H 7.842 7.842 8.070 -0.228 RESID 35 (N): N 118.970 118.970 119.124 -0.154 RESID 35 (N): HA 5.291 5.291 4.912 0.379 RESID 35 (N): CA 52.021 52.021 50.752 1.269 RESID 35 (N): CB 42.197 42.197 38.178 4.019 RESID 35 (N): H 7.588 7.588 7.815 -0.227 RESID 36 (P): HA 4.351 4.351 4.548 -0.197 RESID 37 (D): N 116.874 116.874 116.313 0.561 RESID 37 (D): HA 4.777 4.777 4.681 0.096 RESID 37 (D): CA 54.037 54.037 54.638 -0.601 RESID 37 (D): CB 40.812 40.812 41.230 -0.418 RESID 37 (D): H 8.521 8.521 8.517 0.004 RESID 38 (N): N 120.484 120.484 119.967 0.517 RESID 38 (N): HA 5.108 5.108 4.959 0.149 RESID 38 (N): CA 51.780 51.780 53.452 -1.672 RESID 38 (N): CB 38.694 38.694 38.807 -0.113 RESID 38 (N): H 7.901 7.901 8.274 -0.373 RESID 39 (K): N 121.973 121.973 123.095 -1.122 RESID 39 (K): HA 4.019 4.019 4.549 -0.530 RESID 39 (K): CA 60.723 60.723 57.116 3.607 RESID 39 (K): CB 33.270 33.270 33.344 -0.074 RESID 39 (K): H 8.362 8.362 8.447 -0.085 RESID 40 (E): N 119.447 119.447 122.181 -2.734 RESID 40 (E): HA 4.105 4.105 4.040 0.065 RESID 40 (E): CA 59.812 59.812 59.659 0.153 RESID 40 (E): CB 28.577 28.577 29.148 -0.571 RESID 40 (E): H 8.746 8.746 8.881 -0.135 RESID 41 (F): N 121.498 121.498 116.410 5.088 RESID 41 (F): HA 4.171 4.171 3.993 0.178 RESID 41 (F): CA 60.572 60.572 60.795 -0.223 RESID 41 (F): CB 39.500 39.500 38.072 1.428 RESID 41 (F): H 8.273 8.273 8.277 -0.004 RESID 42 (A): N 120.231 120.231 122.189 -1.958 RESID 42 (A): HA 4.111 4.111 3.993 0.118 RESID 42 (A): CA 55.076 55.076 55.273 -0.196 RESID 42 (A): CB 18.116 18.116 18.544 -0.428 RESID 42 (A): H 8.238 8.238 8.215 0.023 RESID 43 (E): N 117.279 117.279 117.950 -0.671 RESID 43 (E): HA 4.042 4.042 4.066 -0.024 RESID 43 (E): CA 59.752 59.752 59.252 0.500 RESID 43 (E): CB 29.266 29.266 29.193 0.073 RESID 43 (E): H 8.523 8.523 8.590 -0.067 RESID 44 (K): N 119.444 119.444 120.629 -1.185 RESID 44 (K): HA 3.951 3.951 3.962 -0.011 RESID 44 (K): CA 59.450 59.450 59.469 -0.019 RESID 44 (K): CB 31.606 31.606 32.275 -0.669 RESID 44 (K): H 7.356 7.356 7.814 -0.458 RESID 45 (K): N 119.401 119.401 118.642 0.759 RESID 45 (K): HA 3.600 3.600 4.150 -0.550 RESID 45 (K): CA 56.273 56.273 58.400 -2.127 RESID 45 (K): CB 29.382 29.382 31.662 -2.280 RESID 45 (K): H 7.584 7.584 7.967 -0.383 RESID 46 (F): N 121.408 121.408 121.387 0.021 RESID 46 (F): HA 3.931 3.931 4.248 -0.317 RESID 46 (F): CA 61.562 61.562 61.454 0.108 RESID 46 (F): CB 39.016 39.016 39.009 0.007 RESID 46 (F): H 9.323 9.323 8.151 1.172 RESID 47 (K): N 119.512 119.512 119.040 0.472 RESID 47 (K): HA 3.913 3.913 3.829 0.084 RESID 47 (K): CA 59.350 59.350 60.104 -0.754 RESID 47 (K): CB 31.885 31.885 32.395 -0.510 RESID 47 (K): H 8.147 8.147 8.250 -0.103 RESID 48 (E): N 119.665 119.665 119.462 0.203 RESID 48 (E): HA 4.098 4.098 4.377 -0.279 RESID 48 (E): CA 58.993 58.993 58.830 0.163 RESID 48 (E): CB 29.588 29.588 29.372 0.216 RESID 48 (E): H 7.540 7.540 8.331 -0.791 RESID 49 (V): N 120.333 120.333 121.131 -0.798 RESID 49 (V): HA 3.466 3.466 3.834 -0.368 RESID 49 (V): CA 65.620 65.620 65.458 0.162 RESID 49 (V): CB 31.791 31.791 31.955 -0.164 RESID 49 (V): H 7.727 7.727 7.867 -0.140 RESID 50 (A): N 122.082 122.082 121.911 0.171 RESID 50 (A): HA 3.941 3.941 4.082 -0.141 RESID 50 (A): CA 55.097 55.097 55.487 -0.390 RESID 50 (A): CB 17.874 17.874 18.027 -0.153 RESID 50 (A): H 8.070 8.070 7.834 0.236 RESID 51 (E): N 119.977 119.977 118.064 1.913 RESID 51 (E): HA 3.819 3.819 4.022 -0.203 RESID 51 (E): CA 58.691 58.691 58.926 -0.235 RESID 51 (E): CB 29.366 29.366 29.473 -0.107 RESID 51 (E): H 7.888 7.888 8.230 -0.342 RESID 52 (A): N 119.318 119.318 122.142 -2.824 RESID 52 (A): HA 4.339 4.339 4.167 0.172 RESID 52 (A): CA 52.636 52.636 54.683 -2.047 RESID 52 (A): CB 18.830 18.830 18.537 0.293 RESID 52 (A): H 7.727 7.727 7.983 -0.256 RESID 53 (Y): N 116.011 116.011 119.084 -3.073 RESID 53 (Y): HA 3.698 3.698 4.154 -0.456 RESID 53 (Y): CA 60.445 60.445 60.813 -0.368 RESID 53 (Y): CB 39.394 39.394 38.278 1.116 RESID 53 (Y): H 8.245 8.245 8.778 -0.533 RESID 54 (E): N 122.173 122.173 119.993 2.180 RESID 54 (E): HA 3.343 3.343 3.204 0.139 RESID 54 (E): CA 59.048 59.048 58.832 0.216 RESID 54 (E): CB 28.953 28.953 29.303 -0.350 RESID 54 (E): H 8.125 8.125 7.541 0.584 RESID 55 (V): N 115.105 115.105 119.286 -4.181 RESID 55 (V): HA 3.428 3.428 3.742 -0.314 RESID 55 (V): CA 65.227 65.227 65.368 -0.141 RESID 55 (V): CB 31.776 31.776 31.785 -0.009 RESID 55 (V): H 6.790 6.790 7.505 -0.715 RESID 56 (L): N 111.133 111.133 117.575 -6.442 RESID 56 (L): HA 3.690 3.690 3.880 -0.190 RESID 56 (L): CA 56.259 56.259 56.958 -0.699 RESID 56 (L): CB 41.662 41.662 41.731 -0.069 RESID 56 (L): H 7.737 7.737 7.753 -0.016 RESID 57 (S): N 109.014 109.014 113.119 -4.105 RESID 57 (S): HA 3.960 3.960 4.316 -0.356 RESID 57 (S): CA 58.594 58.594 59.993 -1.399 RESID 57 (S): CB 63.191 63.191 63.447 -0.256 RESID 57 (S): H 7.808 7.808 7.903 -0.095 RESID 58 (D): N 125.471 125.471 120.473 4.998 RESID 58 (D): HA 4.803 4.803 4.654 0.149 RESID 58 (D): CA 52.127 52.127 52.983 -0.856 RESID 58 (D): CB 43.474 43.474 42.885 0.589 RESID 58 (D): H 7.029 7.029 7.335 -0.306 RESID 59 (K): N 125.812 125.812 127.570 -1.758 RESID 59 (K): HA 3.864 3.864 3.935 -0.071 RESID 59 (K): CA 59.798 59.798 59.291 0.507 RESID 59 (K): CB 32.240 32.240 32.154 0.086 RESID 59 (K): H 8.731 8.731 8.706 0.025 RESID 60 (H): N 116.930 116.930 119.160 -2.230 RESID 60 (H): HA 4.583 4.583 4.913 -0.330 RESID 60 (H): CA 58.451 58.451 58.690 -0.239 RESID 60 (H): CB 29.173 29.173 29.391 -0.218 RESID 60 (H): H 8.066 8.066 7.796 0.270 RESID 61 (K): N 120.552 120.552 120.271 0.281 RESID 61 (K): HA 3.892 3.892 4.096 -0.204 RESID 61 (K): CA 59.853 59.853 59.092 0.761 RESID 61 (K): CB 32.850 32.850 31.861 0.988 RESID 61 (K): H 8.593 8.593 8.810 -0.217 RESID 62 (R): N 120.957 120.957 118.828 2.129 RESID 62 (R): HA 3.710 3.710 4.118 -0.408 RESID 62 (R): CA 60.250 60.250 58.847 1.403 RESID 62 (R): CB 29.223 29.223 29.656 -0.433 RESID 62 (R): H 9.265 9.265 8.184 1.081 RESID 63 (E): N 117.661 117.661 120.158 -2.497 RESID 63 (E): HA 4.153 4.153 4.151 0.002 RESID 63 (E): CA 59.195 59.195 59.283 -0.088 RESID 63 (E): CB 28.901 28.901 29.529 -0.628 RESID 63 (E): H 7.562 7.562 8.028 -0.466 RESID 64 (I): N 119.447 119.447 120.567 -1.120 RESID 64 (I): HA 3.842 3.842 3.822 0.020 RESID 64 (I): CA 63.901 63.901 63.474 0.427 RESID 64 (I): CB 37.527 37.527 37.154 0.373 RESID 64 (I): H 7.597 7.597 8.308 -0.711 RESID 65 (Y): N 122.673 122.673 121.067 1.606 RESID 65 (Y): HA 4.122 4.122 4.051 0.071 RESID 65 (Y): CA 60.929 60.929 62.435 -1.506 RESID 65 (Y): CB 38.875 38.875 38.487 0.388 RESID 65 (Y): H 8.989 8.989 8.801 0.188 RESID 66 (D): N 121.011 121.011 118.537 2.474 RESID 66 (D): HA 4.348 4.348 4.416 -0.068 RESID 66 (D): CA 56.559 56.559 57.578 -1.019 RESID 66 (D): CB 39.591 39.591 41.139 -1.548 RESID 66 (D): H 9.331 9.331 7.976 1.355 RESID 67 (R): N 117.684 117.684 117.783 -0.099 RESID 67 (R): HA 4.085 4.085 4.280 -0.195 RESID 67 (R): CA 57.509 57.509 58.327 -0.818 RESID 67 (R): CB 31.558 31.558 30.566 0.992 RESID 67 (R): H 7.452 7.452 7.851 -0.399 RESID 68 (Y): N 115.660 115.660 120.579 -4.919 RESID 68 (Y): HA 4.770 4.770 4.876 -0.106 RESID 68 (Y): CA 57.431 57.431 57.641 -0.210 RESID 68 (Y): CB 40.631 40.631 39.032 1.599 RESID 68 (Y): H 8.712 8.712 8.733 -0.021 RESID 69 (G): N 109.947 109.947 108.946 1.001 RESID 69 (G): CA 44.628 44.628 46.187 -1.559 RESID 69 (G): H 8.311 8.311 7.784 0.527 RESID 70 (R): N 120.184 120.184 119.542 0.642 RESID 70 (R): HA 4.168 4.168 4.108 0.060 RESID 70 (R): CA 58.824 58.824 56.479 2.345 RESID 70 (R): CB 30.187 30.187 30.023 0.164 RESID 70 (R): H 8.756 8.756 8.261 0.495 N HA C CA CB H RESID 4 (Y): 0.457 0.330 ----- -3.090 -0.864 0.029 RESID 5 (Y): -3.805 -0.488 ----- 0.548 -1.222 -1.429 RESID 6 (E): 3.213 0.069 ----- -0.106 0.230 -0.603 RESID 7 (I): 5.437 -0.236 ----- 0.377 -0.051 0.207 RESID 8 (L): -4.041 -0.208 ----- -1.805 -2.248 -0.817 RESID 9 (D): 4.132 -0.207 ----- -0.046 -4.213 -0.485 RESID 10 (V): -4.585 0.360 ----- -1.096 0.597 0.681 RESID 11 (P): ----- -0.920 ----- ----- ----- ----- RESID 12 (R): 5.405 0.235 ----- 0.495 -0.676 0.393 RESID 13 (S): -9.064 -0.219 ----- -0.423 -0.409 -1.120 RESID 14 (A): 0.014 -0.126 ----- 0.795 0.476 0.059 RESID 15 (S): 1.572 0.360 ----- -1.994 1.535 0.855 RESID 16 (A): -6.148 0.111 ----- 0.166 -0.367 0.209 RESID 17 (D): 0.978 0.079 ----- -0.214 0.130 -0.164 RESID 18 (D): 0.870 -0.061 ----- 0.109 -0.608 0.078 RESID 19 (I): 1.545 -0.029 ----- 0.071 -0.094 0.616 RESID 20 (K): 1.258 0.120 ----- 1.260 0.880 -0.146 RESID 21 (K): -1.231 -0.125 ----- 0.973 0.668 0.052 RESID 22 (A): 0.562 0.143 ----- -0.311 1.467 -0.490 RESID 23 (Y): -1.821 -0.128 ----- -0.894 0.414 0.004 RESID 24 (R): -1.776 0.130 ----- -0.872 -0.480 -0.568 RESID 25 (R): -2.815 0.100 ----- -0.162 0.392 -0.968 RESID 26 (K): 0.885 0.089 ----- -2.240 0.664 0.720 RESID 27 (A): 0.474 -0.268 ----- -0.155 -1.267 1.011 RESID 28 (L): -2.258 0.282 ----- -1.052 -0.065 -0.587 RESID 29 (Q): -1.254 -0.188 ----- -0.649 -0.741 -0.184 RESID 30 (W): -1.410 0.316 ----- -1.042 0.183 0.322 RESID 31 (H): 0.527 -0.722 ----- -0.087 -0.657 -0.139 RESID 32 (P): ----- -0.312 ----- ----- ----- ----- RESID 33 (D): 3.159 -0.083 ----- 0.643 -0.999 2.511 RESID 34 (K): -1.052 0.060 ----- -1.247 -1.620 -0.228 RESID 35 (N): -0.154 0.379 ----- 1.269 4.019 -0.227 RESID 36 (P): ----- -0.197 ----- ----- ----- ----- RESID 37 (D): 0.561 0.096 ----- -0.601 -0.418 0.004 RESID 38 (N): 0.517 0.149 ----- -1.672 -0.113 -0.373 RESID 39 (K): -1.122 -0.530 ----- 3.607 -0.074 -0.085 RESID 40 (E): -2.734 0.065 ----- 0.153 -0.571 -0.135 RESID 41 (F): 5.088 0.178 ----- -0.223 1.428 -0.004 RESID 42 (A): -1.958 0.118 ----- -0.196 -0.428 0.023 RESID 43 (E): -0.671 -0.024 ----- 0.500 0.073 -0.067 RESID 44 (K): -1.185 -0.011 ----- -0.019 -0.669 -0.458 RESID 45 (K): 0.759 -0.550 ----- -2.127 -2.280 -0.383 RESID 46 (F): 0.021 -0.317 ----- 0.108 0.007 1.172 RESID 47 (K): 0.472 0.084 ----- -0.754 -0.510 -0.103 RESID 48 (E): 0.203 -0.279 ----- 0.163 0.216 -0.791 RESID 49 (V): -0.798 -0.368 ----- 0.162 -0.164 -0.140 RESID 50 (A): 0.171 -0.141 ----- -0.390 -0.153 0.236 RESID 51 (E): 1.913 -0.203 ----- -0.235 -0.107 -0.342 RESID 52 (A): -2.824 0.172 ----- -2.047 0.293 -0.256 RESID 53 (Y): -3.073 -0.456 ----- -0.368 1.116 -0.533 RESID 54 (E): 2.180 0.139 ----- 0.216 -0.350 0.584 RESID 55 (V): -4.181 -0.314 ----- -0.141 -0.009 -0.715 RESID 56 (L): -6.442 -0.190 ----- -0.699 -0.069 -0.016 RESID 57 (S): -4.105 -0.356 ----- -1.399 -0.256 -0.095 RESID 58 (D): 4.998 0.149 ----- -0.856 0.589 -0.306 RESID 59 (K): -1.758 -0.071 ----- 0.507 0.086 0.025 RESID 60 (H): -2.230 -0.330 ----- -0.239 -0.218 0.270 RESID 61 (K): 0.281 -0.204 ----- 0.761 0.988 -0.217 RESID 62 (R): 2.129 -0.408 ----- 1.403 -0.433 1.081 RESID 63 (E): -2.497 0.002 ----- -0.088 -0.628 -0.466 RESID 64 (I): -1.120 0.020 ----- 0.427 0.373 -0.711 RESID 65 (Y): 1.606 0.071 ----- -1.506 0.388 0.188 RESID 66 (D): 2.474 -0.068 ----- -1.019 -1.548 1.355 RESID 67 (R): -0.099 -0.195 ----- -0.818 0.992 -0.399 RESID 68 (Y): -4.919 -0.106 ----- -0.210 1.599 -0.021 RESID 69 (G): 1.001 ----- ----- -1.559 ----- 0.527 RESID 70 (R): 0.642 0.060 ----- 2.345 0.164 0.495 DATA CS_STAT_INFO N RMS: 3.053 ppm Count: 66 Average Difference: 0.239 +/- 3.067 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 70 Average Difference: 0.053 +/- 0.286 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: 1.147 ppm Count: 65 Average Difference: 0.308 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 64 Average Difference: 0.043 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 65 Average Difference: 0.009 +/- 0.627 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (S): N 115.996 115.996 116.103 -0.107 RESID 3 (S): HA 4.428 4.428 4.296 0.132 RESID 3 (S): CA 56.636 56.636 59.595 -2.959 RESID 3 (S): CB 64.556 64.556 63.111 1.444 RESID 3 (S): H 8.840 8.840 8.798 0.042 RESID 4 (Y): N 119.562 119.562 121.008 -1.446 RESID 4 (Y): HA 4.470 4.470 4.211 0.259 RESID 4 (Y): CA 57.964 57.964 60.661 -2.697 RESID 4 (Y): CB 37.204 37.204 37.407 -0.203 RESID 4 (Y): H 8.255 8.255 7.988 0.267 RESID 5 (Y): N 114.704 114.704 120.554 -5.850 RESID 5 (Y): HA 3.942 3.942 4.362 -0.420 RESID 5 (Y): CA 61.713 61.713 61.146 0.567 RESID 5 (Y): CB 36.983 36.983 38.543 -1.560 RESID 5 (Y): H 7.137 7.137 8.077 -0.940 RESID 6 (E): N 119.884 119.884 117.162 2.722 RESID 6 (E): HA 4.260 4.260 4.152 0.108 RESID 6 (E): CA 58.479 58.479 58.746 -0.267 RESID 6 (E): CB 29.656 29.656 29.561 0.095 RESID 6 (E): H 7.622 7.622 7.756 -0.134 RESID 7 (I): N 120.890 120.890 114.639 6.251 RESID 7 (I): HA 3.740 3.740 4.041 -0.301 RESID 7 (I): CA 63.886 63.886 63.160 0.726 RESID 7 (I): CB 38.026 38.026 38.043 -0.017 RESID 7 (I): H 8.174 8.174 7.338 0.836 RESID 8 (L): N 115.091 115.091 119.826 -4.735 RESID 8 (L): HA 4.276 4.276 4.377 -0.101 RESID 8 (L): CA 54.662 54.662 56.809 -2.147 RESID 8 (L): CB 41.866 41.866 44.341 -2.475 RESID 8 (L): H 7.039 7.039 8.119 -1.080 RESID 9 (D): N 119.283 119.283 111.576 7.707 RESID 9 (D): HA 4.308 4.308 4.378 -0.070 RESID 9 (D): CA 54.315 54.315 53.879 0.436 RESID 9 (D): CB 39.506 39.506 41.771 -2.265 RESID 9 (D): H 7.997 7.997 8.184 -0.187 RESID 10 (V): N 111.344 111.344 115.072 -3.728 RESID 10 (V): HA 4.956 4.956 4.457 0.499 RESID 10 (V): CA 56.786 56.786 58.081 -1.295 RESID 10 (V): CB 33.666 33.666 33.297 0.369 RESID 10 (V): H 8.115 8.115 7.518 0.597 RESID 11 (P): HA 3.718 3.718 5.065 -1.347 RESID 12 (R): N 118.354 118.354 119.004 -0.650 RESID 12 (R): HA 4.528 4.528 4.093 0.435 RESID 12 (R): CA 57.646 57.646 58.022 -0.376 RESID 12 (R): CB 29.246 29.246 29.495 -0.249 RESID 12 (R): H 8.291 8.291 8.679 -0.388 RESID 13 (S): N 107.420 107.420 115.124 -7.704 RESID 13 (S): HA 4.285 4.285 4.289 -0.004 RESID 13 (S): CA 56.468 56.468 59.441 -2.973 RESID 13 (S): CB 62.713 62.713 63.211 -0.498 RESID 13 (S): H 7.181 7.181 7.956 -0.775 RESID 14 (A): N 124.202 124.202 124.127 0.075 RESID 14 (A): HA 4.326 4.326 4.404 -0.078 RESID 14 (A): CA 52.570 52.570 51.625 0.945 RESID 14 (A): CB 20.312 20.312 20.070 0.242 RESID 14 (A): H 7.631 7.631 7.531 0.100 RESID 15 (S): N 118.770 118.770 117.688 1.082 RESID 15 (S): HA 4.675 4.675 4.288 0.387 RESID 15 (S): CA 56.381 56.381 57.785 -1.404 RESID 15 (S): CB 65.323 65.323 64.160 1.163 RESID 15 (S): H 9.295 9.295 8.301 0.994 RESID 16 (A): N 122.893 122.893 125.315 -2.422 RESID 16 (A): HA 4.144 4.144 4.000 0.144 RESID 16 (A): CA 55.293 55.293 55.412 -0.119 RESID 16 (A): CB 18.305 18.305 18.242 0.063 RESID 16 (A): H 9.025 9.025 8.824 0.201 RESID 17 (D): N 118.305 118.305 117.472 0.833 RESID 17 (D): HA 4.505 4.505 4.358 0.147 RESID 17 (D): CA 57.169 57.169 57.871 -0.702 RESID 17 (D): CB 40.722 40.722 40.046 0.676 RESID 17 (D): H 8.403 8.403 8.661 -0.258 RESID 18 (D): N 121.474 121.474 120.731 0.743 RESID 18 (D): HA 4.409 4.409 4.420 -0.011 RESID 18 (D): CA 57.080 57.080 57.205 -0.125 RESID 18 (D): CB 40.199 40.199 40.947 -0.748 RESID 18 (D): H 8.062 8.062 7.758 0.304 RESID 19 (I): N 122.227 122.227 120.514 1.713 RESID 19 (I): HA 3.653 3.653 3.716 -0.063 RESID 19 (I): CA 65.189 65.189 64.416 0.773 RESID 19 (I): CB 37.809 37.809 37.955 -0.146 RESID 19 (I): H 8.181 8.181 7.563 0.618 RESID 20 (K): N 120.936 120.936 119.903 1.033 RESID 20 (K): HA 4.201 4.201 3.862 0.339 RESID 20 (K): CA 60.395 60.395 60.280 0.115 RESID 20 (K): CB 32.439 32.439 32.111 0.328 RESID 20 (K): H 8.035 8.035 8.034 0.001 RESID 21 (K): N 118.610 118.610 119.472 -0.862 RESID 21 (K): HA 3.967 3.967 4.081 -0.114 RESID 21 (K): CA 59.706 59.706 58.480 1.226 RESID 21 (K): CB 32.578 32.578 32.005 0.572 RESID 21 (K): H 8.204 8.204 7.814 0.390 RESID 22 (A): N 122.873 122.873 122.322 0.551 RESID 22 (A): HA 4.175 4.175 4.044 0.131 RESID 22 (A): CA 54.795 54.795 55.013 -0.218 RESID 22 (A): CB 19.802 19.802 18.254 1.548 RESID 22 (A): H 8.091 8.091 7.728 0.363 RESID 23 (Y): N 118.422 118.422 120.173 -1.751 RESID 23 (Y): HA 3.949 3.949 4.068 -0.119 RESID 23 (Y): CA 60.450 60.450 61.360 -0.910 RESID 23 (Y): CB 38.541 38.541 38.133 0.408 RESID 23 (Y): H 8.527 8.527 8.217 0.310 RESID 24 (R): N 117.379 117.379 119.110 -1.731 RESID 24 (R): HA 3.462 3.462 3.451 0.011 RESID 24 (R): CA 58.922 58.922 59.730 -0.808 RESID 24 (R): CB 29.546 29.546 30.045 -0.499 RESID 24 (R): H 7.878 7.878 8.142 -0.264 RESID 25 (R): N 117.097 117.097 118.998 -1.901 RESID 25 (R): HA 4.046 4.046 4.048 -0.002 RESID 25 (R): CA 59.385 59.385 59.056 0.329 RESID 25 (R): CB 30.432 30.432 29.658 0.774 RESID 25 (R): H 7.612 7.612 8.557 -0.945 RESID 26 (K): N 120.499 120.499 120.592 -0.093 RESID 26 (K): HA 4.207 4.207 4.097 0.110 RESID 26 (K): CA 57.162 57.162 58.945 -1.783 RESID 26 (K): CB 33.115 33.115 32.592 0.523 RESID 26 (K): H 8.460 8.460 7.726 0.734 RESID 27 (A): N 122.515 122.515 122.704 -0.189 RESID 27 (A): HA 3.965 3.965 4.004 -0.039 RESID 27 (A): CA 54.642 54.642 54.849 -0.207 RESID 27 (A): CB 17.297 17.297 18.222 -0.925 RESID 27 (A): H 9.009 9.009 8.078 0.931 RESID 28 (L): N 116.108 116.108 118.519 -2.411 RESID 28 (L): HA 4.140 4.140 4.260 -0.120 RESID 28 (L): CA 56.816 56.816 57.786 -0.970 RESID 28 (L): CB 41.855 41.855 42.025 -0.170 RESID 28 (L): H 7.149 7.149 8.054 -0.905 RESID 29 (Q): N 118.295 118.295 119.396 -1.101 RESID 29 (Q): HA 3.726 3.726 3.937 -0.211 RESID 29 (Q): CA 58.194 58.194 58.368 -0.174 RESID 29 (Q): CB 28.132 28.132 28.488 -0.356 RESID 29 (Q): H 7.552 7.552 7.647 -0.095 RESID 30 (W): N 114.410 114.410 114.959 -0.549 RESID 30 (W): HA 5.111 5.111 4.692 0.419 RESID 30 (W): CA 55.313 55.313 56.033 -0.720 RESID 30 (W): CB 30.039 30.039 29.807 0.232 RESID 30 (W): H 7.713 7.713 7.221 0.492 RESID 31 (H): N 121.533 121.533 119.439 2.094 RESID 31 (H): HA 3.966 3.966 4.664 -0.698 RESID 31 (H): CA 56.612 56.612 54.588 2.024 RESID 31 (H): CB 31.108 31.108 30.938 0.170 RESID 31 (H): H 7.299 7.299 7.250 0.049 RESID 32 (P): HA 4.092 4.092 4.222 -0.130 RESID 33 (D): N 120.057 120.057 117.550 2.507 RESID 33 (D): HA 4.471 4.471 4.468 0.003 RESID 33 (D): CA 56.534 56.534 56.460 0.074 RESID 33 (D): CB 39.831 39.831 40.497 -0.666 RESID 33 (D): H 10.765 10.765 8.575 2.190 RESID 34 (K): N 116.570 116.570 116.601 -0.031 RESID 34 (K): HA 4.448 4.448 4.570 -0.122 RESID 34 (K): CA 54.078 54.078 54.502 -0.424 RESID 34 (K): CB 32.455 32.455 33.246 -0.791 RESID 34 (K): H 7.842 7.842 8.053 -0.211 RESID 35 (N): N 118.970 118.970 119.273 -0.303 RESID 35 (N): HA 5.291 5.291 4.942 0.349 RESID 35 (N): CA 52.021 52.021 50.447 1.574 RESID 35 (N): CB 42.197 42.197 40.055 2.142 RESID 35 (N): H 7.588 7.588 7.335 0.253 RESID 36 (P): HA 4.351 4.351 4.638 -0.287 RESID 37 (D): N 116.874 116.874 115.687 1.187 RESID 37 (D): HA 4.777 4.777 4.640 0.137 RESID 37 (D): CA 54.037 54.037 54.917 -0.880 RESID 37 (D): CB 40.812 40.812 41.049 -0.237 RESID 37 (D): H 8.521 8.521 8.515 0.005 RESID 38 (N): N 120.484 120.484 119.055 1.429 RESID 38 (N): HA 5.108 5.108 4.916 0.192 RESID 38 (N): CA 51.780 51.780 53.004 -1.224 RESID 38 (N): CB 38.694 38.694 39.005 -0.311 RESID 38 (N): H 7.901 7.901 8.317 -0.416 RESID 39 (K): N 121.973 121.973 123.312 -1.339 RESID 39 (K): HA 4.019 4.019 4.384 -0.365 RESID 39 (K): CA 60.723 60.723 57.631 3.092 RESID 39 (K): CB 33.270 33.270 32.864 0.406 RESID 39 (K): H 8.362 8.362 8.394 -0.032 RESID 40 (E): N 119.447 119.447 122.197 -2.750 RESID 40 (E): HA 4.105 4.105 4.217 -0.112 RESID 40 (E): CA 59.812 59.812 59.460 0.352 RESID 40 (E): CB 28.577 28.577 28.742 -0.165 RESID 40 (E): H 8.746 8.746 8.715 0.031 RESID 41 (F): N 121.498 121.498 116.999 4.499 RESID 41 (F): HA 4.171 4.171 4.139 0.032 RESID 41 (F): CA 60.572 60.572 60.552 0.020 RESID 41 (F): CB 39.500 39.500 38.083 1.417 RESID 41 (F): H 8.273 8.273 7.969 0.304 RESID 42 (A): N 120.231 120.231 122.508 -2.277 RESID 42 (A): HA 4.111 4.111 3.943 0.168 RESID 42 (A): CA 55.076 55.076 55.436 -0.360 RESID 42 (A): CB 18.116 18.116 18.506 -0.390 RESID 42 (A): H 8.238 8.238 7.848 0.390 RESID 43 (E): N 117.279 117.279 117.590 -0.311 RESID 43 (E): HA 4.042 4.042 4.004 0.038 RESID 43 (E): CA 59.752 59.752 58.998 0.754 RESID 43 (E): CB 29.266 29.266 29.078 0.188 RESID 43 (E): H 8.523 8.523 8.680 -0.157 RESID 44 (K): N 119.444 119.444 120.731 -1.287 RESID 44 (K): HA 3.951 3.951 3.935 0.016 RESID 44 (K): CA 59.450 59.450 59.924 -0.474 RESID 44 (K): CB 31.606 31.606 32.371 -0.765 RESID 44 (K): H 7.356 7.356 7.701 -0.345 RESID 45 (K): N 119.401 119.401 118.425 0.976 RESID 45 (K): HA 3.600 3.600 4.032 -0.432 RESID 45 (K): CA 56.273 56.273 57.864 -1.591 RESID 45 (K): CB 29.382 29.382 31.292 -1.910 RESID 45 (K): H 7.584 7.584 8.041 -0.457 RESID 46 (F): N 121.408 121.408 121.861 -0.453 RESID 46 (F): HA 3.931 3.931 4.114 -0.183 RESID 46 (F): CA 61.562 61.562 61.698 -0.136 RESID 46 (F): CB 39.016 39.016 39.113 -0.097 RESID 46 (F): H 9.323 9.323 8.628 0.695 RESID 47 (K): N 119.512 119.512 119.805 -0.293 RESID 47 (K): HA 3.913 3.913 3.921 -0.008 RESID 47 (K): CA 59.350 59.350 59.933 -0.583 RESID 47 (K): CB 31.885 31.885 32.322 -0.436 RESID 47 (K): H 8.147 8.147 8.393 -0.246 RESID 48 (E): N 119.665 119.665 119.539 0.126 RESID 48 (E): HA 4.098 4.098 4.025 0.073 RESID 48 (E): CA 58.993 58.993 59.319 -0.327 RESID 48 (E): CB 29.588 29.588 29.827 -0.239 RESID 48 (E): H 7.540 7.540 8.036 -0.496 RESID 49 (V): N 120.333 120.333 120.149 0.184 RESID 49 (V): HA 3.466 3.466 3.811 -0.345 RESID 49 (V): CA 65.620 65.620 65.772 -0.151 RESID 49 (V): CB 31.791 31.791 31.898 -0.107 RESID 49 (V): H 7.727 7.727 8.360 -0.633 RESID 50 (A): N 122.082 122.082 122.621 -0.539 RESID 50 (A): HA 3.941 3.941 3.889 0.052 RESID 50 (A): CA 55.097 55.097 55.589 -0.492 RESID 50 (A): CB 17.874 17.874 18.208 -0.334 RESID 50 (A): H 8.070 8.070 7.752 0.318 RESID 51 (E): N 119.977 119.977 117.933 2.044 RESID 51 (E): HA 3.819 3.819 3.983 -0.164 RESID 51 (E): CA 58.691 58.691 58.823 -0.132 RESID 51 (E): CB 29.366 29.366 29.451 -0.085 RESID 51 (E): H 7.888 7.888 8.009 -0.121 RESID 52 (A): N 119.318 119.318 122.378 -3.060 RESID 52 (A): HA 4.339 4.339 4.130 0.209 RESID 52 (A): CA 52.636 52.636 54.676 -2.040 RESID 52 (A): CB 18.830 18.830 18.456 0.374 RESID 52 (A): H 7.727 7.727 8.036 -0.309 RESID 53 (Y): N 116.011 116.011 118.347 -2.336 RESID 53 (Y): HA 3.698 3.698 4.057 -0.359 RESID 53 (Y): CA 60.445 60.445 60.492 -0.047 RESID 53 (Y): CB 39.394 39.394 38.009 1.385 RESID 53 (Y): H 8.245 8.245 8.844 -0.599 RESID 54 (E): N 122.173 122.173 119.768 2.405 RESID 54 (E): HA 3.343 3.343 3.203 0.140 RESID 54 (E): CA 59.048 59.048 58.302 0.746 RESID 54 (E): CB 28.953 28.953 28.618 0.335 RESID 54 (E): H 8.125 8.125 7.380 0.745 RESID 55 (V): N 115.105 115.105 119.091 -3.986 RESID 55 (V): HA 3.428 3.428 3.696 -0.268 RESID 55 (V): CA 65.227 65.227 65.586 -0.359 RESID 55 (V): CB 31.776 31.776 31.627 0.149 RESID 55 (V): H 6.790 6.790 7.745 -0.955 RESID 56 (L): N 111.133 111.133 117.257 -6.124 RESID 56 (L): HA 3.690 3.690 3.674 0.016 RESID 56 (L): CA 56.259 56.259 56.713 -0.454 RESID 56 (L): CB 41.662 41.662 41.643 0.019 RESID 56 (L): H 7.737 7.737 7.563 0.174 RESID 57 (S): N 109.014 109.014 112.725 -3.711 RESID 57 (S): HA 3.960 3.960 4.280 -0.320 RESID 57 (S): CA 58.594 58.594 59.866 -1.272 RESID 57 (S): CB 63.191 63.191 63.419 -0.227 RESID 57 (S): H 7.808 7.808 7.677 0.131 RESID 58 (D): N 125.471 125.471 120.287 5.184 RESID 58 (D): HA 4.803 4.803 4.661 0.142 RESID 58 (D): CA 52.127 52.127 53.137 -1.010 RESID 58 (D): CB 43.474 43.474 43.248 0.226 RESID 58 (D): H 7.029 7.029 7.361 -0.332 RESID 59 (K): N 125.812 125.812 124.956 0.856 RESID 59 (K): HA 3.864 3.864 3.940 -0.076 RESID 59 (K): CA 59.798 59.798 58.877 0.921 RESID 59 (K): CB 32.240 32.240 32.132 0.108 RESID 59 (K): H 8.731 8.731 8.708 0.023 RESID 60 (H): N 116.930 116.930 118.967 -2.037 RESID 60 (H): HA 4.583 4.583 4.494 0.089 RESID 60 (H): CA 58.451 58.451 59.282 -0.831 RESID 60 (H): CB 29.173 29.173 29.742 -0.569 RESID 60 (H): H 8.066 8.066 7.576 0.490 RESID 61 (K): N 120.552 120.552 119.648 0.904 RESID 61 (K): HA 3.892 3.892 4.062 -0.170 RESID 61 (K): CA 59.853 59.853 58.881 0.972 RESID 61 (K): CB 32.850 32.850 31.787 1.063 RESID 61 (K): H 8.593 8.593 9.038 -0.445 RESID 62 (R): N 120.957 120.957 118.895 2.062 RESID 62 (R): HA 3.710 3.710 4.153 -0.443 RESID 62 (R): CA 60.250 60.250 59.809 0.440 RESID 62 (R): CB 29.223 29.223 30.295 -1.072 RESID 62 (R): H 9.265 9.265 8.008 1.257 RESID 63 (E): N 117.661 117.661 119.826 -2.165 RESID 63 (E): HA 4.153 4.153 4.191 -0.038 RESID 63 (E): CA 59.195 59.195 59.036 0.159 RESID 63 (E): CB 28.901 28.901 29.245 -0.344 RESID 63 (E): H 7.562 7.562 7.923 -0.361 RESID 64 (I): N 119.447 119.447 121.617 -2.170 RESID 64 (I): HA 3.842 3.842 3.838 0.004 RESID 64 (I): CA 63.901 63.901 63.991 -0.090 RESID 64 (I): CB 37.527 37.527 37.526 0.001 RESID 64 (I): H 7.597 7.597 8.318 -0.721 RESID 65 (Y): N 122.673 122.673 120.985 1.688 RESID 65 (Y): HA 4.122 4.122 4.068 0.054 RESID 65 (Y): CA 60.929 60.929 61.962 -1.033 RESID 65 (Y): CB 38.875 38.875 38.520 0.354 RESID 65 (Y): H 8.989 8.989 8.562 0.427 RESID 66 (D): N 121.011 121.011 118.110 2.901 RESID 66 (D): HA 4.348 4.348 4.268 0.080 RESID 66 (D): CA 56.559 56.559 57.404 -0.846 RESID 66 (D): CB 39.591 39.591 41.280 -1.689 RESID 66 (D): H 9.331 9.331 7.884 1.447 RESID 67 (R): N 117.684 117.684 117.790 -0.106 RESID 67 (R): HA 4.085 4.085 4.153 -0.068 RESID 67 (R): CA 57.509 57.509 58.712 -1.203 RESID 67 (R): CB 31.558 31.558 30.276 1.282 RESID 67 (R): H 7.452 7.452 8.360 -0.908 RESID 68 (Y): N 115.660 115.660 120.312 -4.652 RESID 68 (Y): HA 4.770 4.770 4.569 0.201 RESID 68 (Y): CA 57.431 57.431 58.808 -1.377 RESID 68 (Y): CB 40.631 40.631 39.151 1.480 RESID 68 (Y): H 8.712 8.712 8.496 0.216 RESID 69 (G): N 109.947 109.947 108.746 1.201 RESID 69 (G): CA 44.628 44.628 45.972 -1.344 RESID 69 (G): H 8.311 8.311 7.647 0.664 RESID 70 (R): N 120.184 120.184 119.555 0.629 RESID 70 (R): HA 4.168 4.168 4.120 0.048 RESID 70 (R): CA 58.824 58.824 56.305 2.519 RESID 70 (R): CB 30.187 30.187 29.875 0.312 RESID 70 (R): H 8.756 8.756 7.614 1.142 N HA C CA CB H RESID 4 (Y): -1.446 0.259 ----- -2.697 -0.203 0.267 RESID 5 (Y): -5.850 -0.420 ----- 0.567 -1.560 -0.940 RESID 6 (E): 2.722 0.108 ----- -0.267 0.095 -0.134 RESID 7 (I): 6.251 -0.301 ----- 0.726 -0.017 0.836 RESID 8 (L): -4.735 -0.101 ----- -2.147 -2.475 -1.080 RESID 9 (D): 7.707 -0.070 ----- 0.436 -2.265 -0.187 RESID 10 (V): -3.728 0.499 ----- -1.295 0.369 0.597 RESID 11 (P): ----- -1.347 ----- ----- ----- ----- RESID 12 (R): -0.650 0.435 ----- -0.376 -0.249 -0.388 RESID 13 (S): -7.704 -0.004 ----- -2.973 -0.498 -0.775 RESID 14 (A): 0.075 -0.078 ----- 0.945 0.242 0.100 RESID 15 (S): 1.082 0.387 ----- -1.404 1.163 0.994 RESID 16 (A): -2.422 0.144 ----- -0.119 0.063 0.201 RESID 17 (D): 0.833 0.147 ----- -0.702 0.676 -0.258 RESID 18 (D): 0.743 -0.011 ----- -0.125 -0.748 0.304 RESID 19 (I): 1.713 -0.063 ----- 0.773 -0.146 0.618 RESID 20 (K): 1.033 0.339 ----- 0.115 0.328 0.001 RESID 21 (K): -0.862 -0.114 ----- 1.226 0.572 0.390 RESID 22 (A): 0.551 0.131 ----- -0.218 1.548 0.363 RESID 23 (Y): -1.751 -0.119 ----- -0.910 0.408 0.310 RESID 24 (R): -1.731 0.011 ----- -0.808 -0.499 -0.264 RESID 25 (R): -1.901 -0.002 ----- 0.329 0.774 -0.945 RESID 26 (K): -0.093 0.110 ----- -1.783 0.523 0.734 RESID 27 (A): -0.189 -0.039 ----- -0.207 -0.925 0.931 RESID 28 (L): -2.411 -0.120 ----- -0.970 -0.170 -0.905 RESID 29 (Q): -1.101 -0.211 ----- -0.174 -0.356 -0.095 RESID 30 (W): -0.549 0.419 ----- -0.720 0.232 0.492 RESID 31 (H): 2.094 -0.698 ----- 2.024 0.170 0.049 RESID 32 (P): ----- -0.130 ----- ----- ----- ----- RESID 33 (D): 2.507 0.003 ----- 0.074 -0.666 2.190 RESID 34 (K): -0.031 -0.122 ----- -0.424 -0.791 -0.211 RESID 35 (N): -0.303 0.349 ----- 1.574 2.142 0.253 RESID 36 (P): ----- -0.287 ----- ----- ----- ----- RESID 37 (D): 1.187 0.137 ----- -0.880 -0.237 0.005 RESID 38 (N): 1.429 0.192 ----- -1.224 -0.311 -0.416 RESID 39 (K): -1.339 -0.365 ----- 3.092 0.406 -0.032 RESID 40 (E): -2.750 -0.112 ----- 0.352 -0.165 0.031 RESID 41 (F): 4.499 0.032 ----- 0.020 1.417 0.304 RESID 42 (A): -2.277 0.168 ----- -0.360 -0.390 0.390 RESID 43 (E): -0.311 0.038 ----- 0.754 0.188 -0.157 RESID 44 (K): -1.287 0.016 ----- -0.474 -0.765 -0.345 RESID 45 (K): 0.976 -0.432 ----- -1.591 -1.910 -0.457 RESID 46 (F): -0.453 -0.183 ----- -0.136 -0.097 0.695 RESID 47 (K): -0.293 -0.008 ----- -0.583 -0.436 -0.246 RESID 48 (E): 0.126 0.073 ----- -0.327 -0.239 -0.496 RESID 49 (V): 0.184 -0.345 ----- -0.151 -0.107 -0.633 RESID 50 (A): -0.539 0.052 ----- -0.492 -0.334 0.318 RESID 51 (E): 2.044 -0.164 ----- -0.132 -0.085 -0.121 RESID 52 (A): -3.060 0.209 ----- -2.040 0.374 -0.309 RESID 53 (Y): -2.336 -0.359 ----- -0.047 1.385 -0.599 RESID 54 (E): 2.405 0.140 ----- 0.746 0.335 0.745 RESID 55 (V): -3.986 -0.268 ----- -0.359 0.149 -0.955 RESID 56 (L): -6.124 0.016 ----- -0.454 0.019 0.174 RESID 57 (S): -3.711 -0.320 ----- -1.272 -0.227 0.131 RESID 58 (D): 5.184 0.142 ----- -1.010 0.226 -0.332 RESID 59 (K): 0.856 -0.076 ----- 0.921 0.108 0.023 RESID 60 (H): -2.037 0.089 ----- -0.831 -0.569 0.490 RESID 61 (K): 0.904 -0.170 ----- 0.972 1.063 -0.445 RESID 62 (R): 2.062 -0.443 ----- 0.440 -1.072 1.257 RESID 63 (E): -2.165 -0.038 ----- 0.159 -0.344 -0.361 RESID 64 (I): -2.170 0.004 ----- -0.090 0.001 -0.721 RESID 65 (Y): 1.688 0.054 ----- -1.033 0.354 0.427 RESID 66 (D): 2.901 0.080 ----- -0.846 -1.689 1.447 RESID 67 (R): -0.106 -0.068 ----- -1.203 1.282 -0.908 RESID 68 (Y): -4.652 0.201 ----- -1.377 1.480 0.216 RESID 69 (G): 1.201 ----- ----- -1.344 ----- 0.664 RESID 70 (R): 0.629 0.048 ----- 2.519 0.312 1.142 DATA CS_STAT_INFO N RMS: 3.014 ppm Count: 66 Average Difference: 0.171 +/- 3.032 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 70 Average Difference: 0.026 +/- 0.284 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: 1.182 ppm Count: 65 Average Difference: 0.320 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 0.872 ppm Count: 64 Average Difference: 0.011 +/- 0.879 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 65 Average Difference: -0.068 +/- 0.634 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (S): N 115.996 115.996 117.089 -1.093 RESID 3 (S): HA 4.428 4.428 4.257 0.171 RESID 3 (S): CA 56.636 56.636 60.679 -4.043 RESID 3 (S): CB 64.556 64.556 63.228 1.328 RESID 3 (S): H 8.840 8.840 8.748 0.092 RESID 4 (Y): N 119.562 119.562 120.697 -1.135 RESID 4 (Y): HA 4.470 4.470 4.343 0.127 RESID 4 (Y): CA 57.964 57.964 60.675 -2.711 RESID 4 (Y): CB 37.204 37.204 37.051 0.152 RESID 4 (Y): H 8.255 8.255 8.107 0.148 RESID 5 (Y): N 114.704 114.704 120.465 -5.761 RESID 5 (Y): HA 3.942 3.942 4.452 -0.510 RESID 5 (Y): CA 61.713 61.713 60.947 0.766 RESID 5 (Y): CB 36.983 36.983 38.312 -1.329 RESID 5 (Y): H 7.137 7.137 8.366 -1.229 RESID 6 (E): N 119.884 119.884 116.844 3.040 RESID 6 (E): HA 4.260 4.260 4.162 0.098 RESID 6 (E): CA 58.479 58.479 58.917 -0.438 RESID 6 (E): CB 29.656 29.656 29.375 0.281 RESID 6 (E): H 7.622 7.622 7.746 -0.124 RESID 7 (I): N 120.890 120.890 115.109 5.781 RESID 7 (I): HA 3.740 3.740 3.979 -0.239 RESID 7 (I): CA 63.886 63.886 63.425 0.461 RESID 7 (I): CB 38.026 38.026 38.054 -0.028 RESID 7 (I): H 8.174 8.174 7.782 0.392 RESID 8 (L): N 115.091 115.091 119.163 -4.072 RESID 8 (L): HA 4.276 4.276 4.488 -0.212 RESID 8 (L): CA 54.662 54.662 56.747 -2.085 RESID 8 (L): CB 41.866 41.866 44.446 -2.580 RESID 8 (L): H 7.039 7.039 8.072 -1.033 RESID 9 (D): N 119.283 119.283 112.071 7.212 RESID 9 (D): HA 4.308 4.308 4.405 -0.097 RESID 9 (D): CA 54.315 54.315 53.630 0.685 RESID 9 (D): CB 39.506 39.506 41.365 -1.859 RESID 9 (D): H 7.997 7.997 8.266 -0.269 RESID 10 (V): N 111.344 111.344 114.243 -2.899 RESID 10 (V): HA 4.956 4.956 4.814 0.142 RESID 10 (V): CA 56.786 56.786 57.919 -1.133 RESID 10 (V): CB 33.666 33.666 33.813 -0.147 RESID 10 (V): H 8.115 8.115 7.537 0.578 RESID 11 (P): HA 3.718 3.718 4.750 -1.032 RESID 12 (R): N 118.354 118.354 119.711 -1.357 RESID 12 (R): HA 4.528 4.528 3.972 0.556 RESID 12 (R): CA 57.646 57.646 58.318 -0.672 RESID 12 (R): CB 29.246 29.246 29.048 0.198 RESID 12 (R): H 8.291 8.291 8.834 -0.543 RESID 13 (S): N 107.420 107.420 114.057 -6.637 RESID 13 (S): HA 4.285 4.285 4.304 -0.019 RESID 13 (S): CA 56.468 56.468 58.599 -2.131 RESID 13 (S): CB 62.713 62.713 62.649 0.064 RESID 13 (S): H 7.181 7.181 8.054 -0.873 RESID 14 (A): N 124.202 124.202 125.288 -1.086 RESID 14 (A): HA 4.326 4.326 4.292 0.034 RESID 14 (A): CA 52.570 52.570 51.897 0.673 RESID 14 (A): CB 20.312 20.312 20.117 0.195 RESID 14 (A): H 7.631 7.631 7.436 0.195 RESID 15 (S): N 118.770 118.770 118.541 0.229 RESID 15 (S): HA 4.675 4.675 4.498 0.177 RESID 15 (S): CA 56.381 56.381 56.498 -0.117 RESID 15 (S): CB 65.323 65.323 64.652 0.671 RESID 15 (S): H 9.295 9.295 8.345 0.950 RESID 16 (A): N 122.893 122.893 125.606 -2.713 RESID 16 (A): HA 4.144 4.144 4.039 0.105 RESID 16 (A): CA 55.293 55.293 55.517 -0.224 RESID 16 (A): CB 18.305 18.305 18.754 -0.449 RESID 16 (A): H 9.025 9.025 8.937 0.088 RESID 17 (D): N 118.305 118.305 118.250 0.055 RESID 17 (D): HA 4.505 4.505 4.379 0.126 RESID 17 (D): CA 57.169 57.169 58.430 -1.261 RESID 17 (D): CB 40.722 40.722 40.557 0.165 RESID 17 (D): H 8.403 8.403 8.544 -0.141 RESID 18 (D): N 121.474 121.474 120.866 0.608 RESID 18 (D): HA 4.409 4.409 4.419 -0.010 RESID 18 (D): CA 57.080 57.080 57.513 -0.433 RESID 18 (D): CB 40.199 40.199 40.549 -0.350 RESID 18 (D): H 8.062 8.062 7.570 0.492 RESID 19 (I): N 122.227 122.227 120.147 2.080 RESID 19 (I): HA 3.653 3.653 3.747 -0.094 RESID 19 (I): CA 65.189 65.189 64.907 0.282 RESID 19 (I): CB 37.809 37.809 38.031 -0.222 RESID 19 (I): H 8.181 8.181 8.186 -0.005 RESID 20 (K): N 120.936 120.936 120.751 0.185 RESID 20 (K): HA 4.201 4.201 3.922 0.279 RESID 20 (K): CA 60.395 60.395 59.275 1.120 RESID 20 (K): CB 32.439 32.439 31.823 0.616 RESID 20 (K): H 8.035 8.035 8.264 -0.229 RESID 21 (K): N 118.610 118.610 119.145 -0.535 RESID 21 (K): HA 3.967 3.967 4.045 -0.078 RESID 21 (K): CA 59.706 59.706 59.168 0.538 RESID 21 (K): CB 32.578 32.578 32.163 0.415 RESID 21 (K): H 8.204 8.204 8.121 0.083 RESID 22 (A): N 122.873 122.873 122.568 0.305 RESID 22 (A): HA 4.175 4.175 4.095 0.080 RESID 22 (A): CA 54.795 54.795 54.875 -0.080 RESID 22 (A): CB 19.802 19.802 18.300 1.502 RESID 22 (A): H 8.091 8.091 7.900 0.191 RESID 23 (Y): N 118.422 118.422 120.201 -1.779 RESID 23 (Y): HA 3.949 3.949 3.922 0.027 RESID 23 (Y): CA 60.450 60.450 61.499 -1.049 RESID 23 (Y): CB 38.541 38.541 37.900 0.641 RESID 23 (Y): H 8.527 8.527 8.495 0.032 RESID 24 (R): N 117.379 117.379 118.791 -1.412 RESID 24 (R): HA 3.462 3.462 3.422 0.040 RESID 24 (R): CA 58.922 58.922 59.639 -0.717 RESID 24 (R): CB 29.546 29.546 30.065 -0.519 RESID 24 (R): H 7.878 7.878 8.208 -0.330 RESID 25 (R): N 117.097 117.097 119.059 -1.962 RESID 25 (R): HA 4.046 4.046 4.014 0.032 RESID 25 (R): CA 59.385 59.385 59.168 0.217 RESID 25 (R): CB 30.432 30.432 29.623 0.809 RESID 25 (R): H 7.612 7.612 8.416 -0.804 RESID 26 (K): N 120.499 120.499 120.488 0.011 RESID 26 (K): HA 4.207 4.207 4.167 0.040 RESID 26 (K): CA 57.162 57.162 58.972 -1.810 RESID 26 (K): CB 33.115 33.115 32.529 0.586 RESID 26 (K): H 8.460 8.460 7.672 0.788 RESID 27 (A): N 122.515 122.515 122.238 0.277 RESID 27 (A): HA 3.965 3.965 4.093 -0.128 RESID 27 (A): CA 54.642 54.642 54.627 0.015 RESID 27 (A): CB 17.297 17.297 18.026 -0.729 RESID 27 (A): H 9.009 9.009 7.900 1.109 RESID 28 (L): N 116.108 116.108 117.997 -1.889 RESID 28 (L): HA 4.140 4.140 3.969 0.171 RESID 28 (L): CA 56.816 56.816 57.502 -0.686 RESID 28 (L): CB 41.855 41.855 41.481 0.374 RESID 28 (L): H 7.149 7.149 7.781 -0.632 RESID 29 (Q): N 118.295 118.295 119.142 -0.847 RESID 29 (Q): HA 3.726 3.726 3.999 -0.273 RESID 29 (Q): CA 58.194 58.194 58.602 -0.408 RESID 29 (Q): CB 28.132 28.132 28.991 -0.859 RESID 29 (Q): H 7.552 7.552 7.882 -0.330 RESID 30 (W): N 114.410 114.410 116.925 -2.515 RESID 30 (W): HA 5.111 5.111 4.790 0.321 RESID 30 (W): CA 55.313 55.313 56.624 -1.311 RESID 30 (W): CB 30.039 30.039 29.887 0.152 RESID 30 (W): H 7.713 7.713 7.457 0.256 RESID 31 (H): N 121.533 121.533 119.938 1.595 RESID 31 (H): HA 3.966 3.966 4.678 -0.712 RESID 31 (H): CA 56.612 56.612 54.185 2.427 RESID 31 (H): CB 31.108 31.108 32.141 -1.033 RESID 31 (H): H 7.299 7.299 7.551 -0.252 RESID 32 (P): HA 4.092 4.092 4.450 -0.358 RESID 33 (D): N 120.057 120.057 117.202 2.855 RESID 33 (D): HA 4.471 4.471 4.418 0.053 RESID 33 (D): CA 56.534 56.534 56.726 -0.192 RESID 33 (D): CB 39.831 39.831 40.513 -0.681 RESID 33 (D): H 10.765 10.765 8.563 2.202 RESID 34 (K): N 116.570 116.570 116.189 0.381 RESID 34 (K): HA 4.448 4.448 4.429 0.019 RESID 34 (K): CA 54.078 54.078 56.058 -1.980 RESID 34 (K): CB 32.455 32.455 34.087 -1.632 RESID 34 (K): H 7.842 7.842 7.916 -0.074 RESID 35 (N): N 118.970 118.970 120.516 -1.546 RESID 35 (N): HA 5.291 5.291 5.100 0.191 RESID 35 (N): CA 52.021 52.021 50.155 1.866 RESID 35 (N): CB 42.197 42.197 40.080 2.117 RESID 35 (N): H 7.588 7.588 8.342 -0.754 RESID 36 (P): HA 4.351 4.351 4.506 -0.155 RESID 37 (D): N 116.874 116.874 118.514 -1.640 RESID 37 (D): HA 4.777 4.777 4.601 0.176 RESID 37 (D): CA 54.037 54.037 55.184 -1.147 RESID 37 (D): CB 40.812 40.812 40.785 0.027 RESID 37 (D): H 8.521 8.521 8.641 -0.120 RESID 38 (N): N 120.484 120.484 118.170 2.314 RESID 38 (N): HA 5.108 5.108 5.027 0.081 RESID 38 (N): CA 51.780 51.780 53.328 -1.548 RESID 38 (N): CB 38.694 38.694 38.975 -0.281 RESID 38 (N): H 7.901 7.901 8.417 -0.516 RESID 39 (K): N 121.973 121.973 122.652 -0.679 RESID 39 (K): HA 4.019 4.019 4.519 -0.500 RESID 39 (K): CA 60.723 60.723 58.168 2.555 RESID 39 (K): CB 33.270 33.270 33.535 -0.265 RESID 39 (K): H 8.362 8.362 8.538 -0.176 RESID 40 (E): N 119.447 119.447 122.257 -2.810 RESID 40 (E): HA 4.105 4.105 4.330 -0.225 RESID 40 (E): CA 59.812 59.812 59.459 0.353 RESID 40 (E): CB 28.577 28.577 29.124 -0.547 RESID 40 (E): H 8.746 8.746 8.780 -0.034 RESID 41 (F): N 121.498 121.498 117.548 3.950 RESID 41 (F): HA 4.171 4.171 4.269 -0.098 RESID 41 (F): CA 60.572 60.572 60.944 -0.372 RESID 41 (F): CB 39.500 39.500 38.385 1.115 RESID 41 (F): H 8.273 8.273 8.205 0.068 RESID 42 (A): N 120.231 120.231 122.088 -1.857 RESID 42 (A): HA 4.111 4.111 4.419 -0.308 RESID 42 (A): CA 55.076 55.076 55.492 -0.416 RESID 42 (A): CB 18.116 18.116 18.718 -0.602 RESID 42 (A): H 8.238 8.238 8.407 -0.169 RESID 43 (E): N 117.279 117.279 118.086 -0.807 RESID 43 (E): HA 4.042 4.042 4.077 -0.035 RESID 43 (E): CA 59.752 59.752 59.205 0.547 RESID 43 (E): CB 29.266 29.266 29.143 0.123 RESID 43 (E): H 8.523 8.523 8.797 -0.274 RESID 44 (K): N 119.444 119.444 120.510 -1.066 RESID 44 (K): HA 3.951 3.951 4.015 -0.064 RESID 44 (K): CA 59.450 59.450 59.453 -0.003 RESID 44 (K): CB 31.606 31.606 32.347 -0.741 RESID 44 (K): H 7.356 7.356 8.206 -0.850 RESID 45 (K): N 119.401 119.401 119.173 0.228 RESID 45 (K): HA 3.600 3.600 3.904 -0.304 RESID 45 (K): CA 56.273 56.273 57.943 -1.670 RESID 45 (K): CB 29.382 29.382 31.257 -1.875 RESID 45 (K): H 7.584 7.584 7.616 -0.032 RESID 46 (F): N 121.408 121.408 121.954 -0.546 RESID 46 (F): HA 3.931 3.931 4.105 -0.174 RESID 46 (F): CA 61.562 61.562 61.705 -0.143 RESID 46 (F): CB 39.016 39.016 39.189 -0.173 RESID 46 (F): H 9.323 9.323 8.703 0.620 RESID 47 (K): N 119.512 119.512 119.900 -0.388 RESID 47 (K): HA 3.913 3.913 3.941 -0.028 RESID 47 (K): CA 59.350 59.350 60.024 -0.674 RESID 47 (K): CB 31.885 31.885 32.256 -0.371 RESID 47 (K): H 8.147 8.147 8.615 -0.468 RESID 48 (E): N 119.665 119.665 119.433 0.232 RESID 48 (E): HA 4.098 4.098 4.151 -0.053 RESID 48 (E): CA 58.993 58.993 59.366 -0.373 RESID 48 (E): CB 29.588 29.588 29.710 -0.122 RESID 48 (E): H 7.540 7.540 7.832 -0.292 RESID 49 (V): N 120.333 120.333 119.957 0.376 RESID 49 (V): HA 3.466 3.466 3.754 -0.288 RESID 49 (V): CA 65.620 65.620 65.675 -0.055 RESID 49 (V): CB 31.791 31.791 31.816 -0.025 RESID 49 (V): H 7.727 7.727 8.160 -0.433 RESID 50 (A): N 122.082 122.082 121.838 0.244 RESID 50 (A): HA 3.941 3.941 4.100 -0.159 RESID 50 (A): CA 55.097 55.097 55.479 -0.382 RESID 50 (A): CB 17.874 17.874 18.108 -0.234 RESID 50 (A): H 8.070 8.070 7.948 0.122 RESID 51 (E): N 119.977 119.977 118.032 1.945 RESID 51 (E): HA 3.819 3.819 3.993 -0.174 RESID 51 (E): CA 58.691 58.691 58.889 -0.197 RESID 51 (E): CB 29.366 29.366 29.448 -0.082 RESID 51 (E): H 7.888 7.888 8.379 -0.491 RESID 52 (A): N 119.318 119.318 122.142 -2.824 RESID 52 (A): HA 4.339 4.339 4.078 0.261 RESID 52 (A): CA 52.636 52.636 54.711 -2.075 RESID 52 (A): CB 18.830 18.830 18.439 0.391 RESID 52 (A): H 7.727 7.727 7.924 -0.197 RESID 53 (Y): N 116.011 116.011 118.960 -2.949 RESID 53 (Y): HA 3.698 3.698 4.138 -0.440 RESID 53 (Y): CA 60.445 60.445 60.748 -0.303 RESID 53 (Y): CB 39.394 39.394 38.182 1.212 RESID 53 (Y): H 8.245 8.245 8.701 -0.456 RESID 54 (E): N 122.173 122.173 120.130 2.043 RESID 54 (E): HA 3.343 3.343 3.320 0.023 RESID 54 (E): CA 59.048 59.048 59.060 -0.012 RESID 54 (E): CB 28.953 28.953 29.122 -0.169 RESID 54 (E): H 8.125 8.125 7.511 0.614 RESID 55 (V): N 115.105 115.105 118.497 -3.392 RESID 55 (V): HA 3.428 3.428 3.731 -0.303 RESID 55 (V): CA 65.227 65.227 65.917 -0.690 RESID 55 (V): CB 31.776 31.776 31.780 -0.004 RESID 55 (V): H 6.790 6.790 7.592 -0.802 RESID 56 (L): N 111.133 111.133 120.593 -9.460 RESID 56 (L): HA 3.690 3.690 4.086 -0.396 RESID 56 (L): CA 56.259 56.259 56.633 -0.374 RESID 56 (L): CB 41.662 41.662 41.415 0.247 RESID 56 (L): H 7.737 7.737 8.113 -0.376 RESID 57 (S): N 109.014 109.014 113.409 -4.395 RESID 57 (S): HA 3.960 3.960 4.335 -0.375 RESID 57 (S): CA 58.594 58.594 60.942 -2.348 RESID 57 (S): CB 63.191 63.191 63.550 -0.358 RESID 57 (S): H 7.808 7.808 7.787 0.021 RESID 58 (D): N 125.471 125.471 120.213 5.258 RESID 58 (D): HA 4.803 4.803 4.731 0.072 RESID 58 (D): CA 52.127 52.127 52.605 -0.478 RESID 58 (D): CB 43.474 43.474 42.818 0.656 RESID 58 (D): H 7.029 7.029 7.298 -0.269 RESID 59 (K): N 125.812 125.812 128.370 -2.558 RESID 59 (K): HA 3.864 3.864 3.954 -0.090 RESID 59 (K): CA 59.798 59.798 59.977 -0.179 RESID 59 (K): CB 32.240 32.240 31.542 0.698 RESID 59 (K): H 8.731 8.731 8.888 -0.157 RESID 60 (H): N 116.930 116.930 119.759 -2.829 RESID 60 (H): HA 4.583 4.583 4.511 0.072 RESID 60 (H): CA 58.451 58.451 59.886 -1.435 RESID 60 (H): CB 29.173 29.173 29.758 -0.585 RESID 60 (H): H 8.066 8.066 8.188 -0.122 RESID 61 (K): N 120.552 120.552 119.403 1.149 RESID 61 (K): HA 3.892 3.892 4.111 -0.219 RESID 61 (K): CA 59.853 59.853 58.269 1.584 RESID 61 (K): CB 32.850 32.850 31.985 0.864 RESID 61 (K): H 8.593 8.593 8.520 0.073 RESID 62 (R): N 120.957 120.957 119.481 1.476 RESID 62 (R): HA 3.710 3.710 4.034 -0.324 RESID 62 (R): CA 60.250 60.250 60.065 0.185 RESID 62 (R): CB 29.223 29.223 30.208 -0.985 RESID 62 (R): H 9.265 9.265 8.401 0.864 RESID 63 (E): N 117.661 117.661 119.182 -1.521 RESID 63 (E): HA 4.153 4.153 4.135 0.018 RESID 63 (E): CA 59.195 59.195 59.127 0.068 RESID 63 (E): CB 28.901 28.901 29.099 -0.198 RESID 63 (E): H 7.562 7.562 8.222 -0.660 RESID 64 (I): N 119.447 119.447 121.398 -1.951 RESID 64 (I): HA 3.842 3.842 3.747 0.095 RESID 64 (I): CA 63.901 63.901 63.982 -0.081 RESID 64 (I): CB 37.527 37.527 37.567 -0.040 RESID 64 (I): H 7.597 7.597 7.903 -0.306 RESID 65 (Y): N 122.673 122.673 120.701 1.972 RESID 65 (Y): HA 4.122 4.122 4.054 0.068 RESID 65 (Y): CA 60.929 60.929 61.897 -0.968 RESID 65 (Y): CB 38.875 38.875 38.485 0.390 RESID 65 (Y): H 8.989 8.989 8.464 0.525 RESID 66 (D): N 121.011 121.011 119.159 1.852 RESID 66 (D): HA 4.348 4.348 4.385 -0.037 RESID 66 (D): CA 56.559 56.559 57.233 -0.674 RESID 66 (D): CB 39.591 39.591 41.273 -1.682 RESID 66 (D): H 9.331 9.331 8.204 1.127 RESID 67 (R): N 117.684 117.684 117.313 0.371 RESID 67 (R): HA 4.085 4.085 4.218 -0.133 RESID 67 (R): CA 57.509 57.509 58.468 -0.959 RESID 67 (R): CB 31.558 31.558 30.526 1.032 RESID 67 (R): H 7.452 7.452 7.981 -0.529 RESID 68 (Y): N 115.660 115.660 120.363 -4.703 RESID 68 (Y): HA 4.770 4.770 4.537 0.233 RESID 68 (Y): CA 57.431 57.431 58.711 -1.280 RESID 68 (Y): CB 40.631 40.631 39.005 1.626 RESID 68 (Y): H 8.712 8.712 8.496 0.216 RESID 69 (G): N 109.947 109.947 108.592 1.355 RESID 69 (G): CA 44.628 44.628 46.011 -1.383 RESID 69 (G): H 8.311 8.311 7.604 0.707 RESID 70 (R): N 120.184 120.184 119.000 1.184 RESID 70 (R): HA 4.168 4.168 4.060 0.108 RESID 70 (R): CA 58.824 58.824 55.654 3.170 RESID 70 (R): CB 30.187 30.187 29.372 0.815 RESID 70 (R): H 8.756 8.756 7.774 0.982 N HA C CA CB H RESID 4 (Y): -1.135 0.127 ----- -2.711 0.152 0.148 RESID 5 (Y): -5.761 -0.510 ----- 0.766 -1.329 -1.229 RESID 6 (E): 3.040 0.098 ----- -0.438 0.281 -0.124 RESID 7 (I): 5.781 -0.239 ----- 0.461 -0.028 0.392 RESID 8 (L): -4.072 -0.212 ----- -2.085 -2.580 -1.033 RESID 9 (D): 7.212 -0.097 ----- 0.685 -1.859 -0.269 RESID 10 (V): -2.899 0.142 ----- -1.133 -0.147 0.578 RESID 11 (P): ----- -1.032 ----- ----- ----- ----- RESID 12 (R): -1.357 0.556 ----- -0.672 0.198 -0.543 RESID 13 (S): -6.637 -0.019 ----- -2.131 0.064 -0.873 RESID 14 (A): -1.086 0.034 ----- 0.673 0.195 0.195 RESID 15 (S): 0.229 0.177 ----- -0.117 0.671 0.950 RESID 16 (A): -2.713 0.105 ----- -0.224 -0.449 0.088 RESID 17 (D): 0.055 0.126 ----- -1.261 0.165 -0.141 RESID 18 (D): 0.608 -0.010 ----- -0.433 -0.350 0.492 RESID 19 (I): 2.080 -0.094 ----- 0.282 -0.222 -0.005 RESID 20 (K): 0.185 0.279 ----- 1.120 0.616 -0.229 RESID 21 (K): -0.535 -0.078 ----- 0.538 0.415 0.083 RESID 22 (A): 0.305 0.080 ----- -0.080 1.502 0.191 RESID 23 (Y): -1.779 0.027 ----- -1.049 0.641 0.032 RESID 24 (R): -1.412 0.040 ----- -0.717 -0.519 -0.330 RESID 25 (R): -1.962 0.032 ----- 0.217 0.809 -0.804 RESID 26 (K): 0.011 0.040 ----- -1.810 0.586 0.788 RESID 27 (A): 0.277 -0.128 ----- 0.015 -0.729 1.109 RESID 28 (L): -1.889 0.171 ----- -0.686 0.374 -0.632 RESID 29 (Q): -0.847 -0.273 ----- -0.408 -0.859 -0.330 RESID 30 (W): -2.515 0.321 ----- -1.311 0.152 0.256 RESID 31 (H): 1.595 -0.712 ----- 2.427 -1.033 -0.252 RESID 32 (P): ----- -0.358 ----- ----- ----- ----- RESID 33 (D): 2.855 0.053 ----- -0.192 -0.681 2.202 RESID 34 (K): 0.381 0.019 ----- -1.980 -1.632 -0.074 RESID 35 (N): -1.546 0.191 ----- 1.866 2.117 -0.754 RESID 36 (P): ----- -0.155 ----- ----- ----- ----- RESID 37 (D): -1.640 0.176 ----- -1.147 0.027 -0.120 RESID 38 (N): 2.314 0.081 ----- -1.548 -0.281 -0.516 RESID 39 (K): -0.679 -0.500 ----- 2.555 -0.265 -0.176 RESID 40 (E): -2.810 -0.225 ----- 0.353 -0.547 -0.034 RESID 41 (F): 3.950 -0.098 ----- -0.372 1.115 0.068 RESID 42 (A): -1.857 -0.308 ----- -0.416 -0.602 -0.169 RESID 43 (E): -0.807 -0.035 ----- 0.547 0.123 -0.274 RESID 44 (K): -1.066 -0.064 ----- -0.003 -0.741 -0.850 RESID 45 (K): 0.228 -0.304 ----- -1.670 -1.875 -0.032 RESID 46 (F): -0.546 -0.174 ----- -0.143 -0.173 0.620 RESID 47 (K): -0.388 -0.028 ----- -0.674 -0.371 -0.468 RESID 48 (E): 0.232 -0.053 ----- -0.373 -0.122 -0.292 RESID 49 (V): 0.376 -0.288 ----- -0.055 -0.025 -0.433 RESID 50 (A): 0.244 -0.159 ----- -0.382 -0.234 0.122 RESID 51 (E): 1.945 -0.174 ----- -0.197 -0.082 -0.491 RESID 52 (A): -2.824 0.261 ----- -2.075 0.391 -0.197 RESID 53 (Y): -2.949 -0.440 ----- -0.303 1.212 -0.456 RESID 54 (E): 2.043 0.023 ----- -0.012 -0.169 0.614 RESID 55 (V): -3.392 -0.303 ----- -0.690 -0.004 -0.802 RESID 56 (L): -9.460 -0.396 ----- -0.374 0.247 -0.376 RESID 57 (S): -4.395 -0.375 ----- -2.348 -0.358 0.021 RESID 58 (D): 5.258 0.072 ----- -0.478 0.656 -0.269 RESID 59 (K): -2.558 -0.090 ----- -0.179 0.698 -0.157 RESID 60 (H): -2.829 0.072 ----- -1.435 -0.585 -0.122 RESID 61 (K): 1.149 -0.219 ----- 1.584 0.864 0.073 RESID 62 (R): 1.476 -0.324 ----- 0.185 -0.985 0.864 RESID 63 (E): -1.521 0.018 ----- 0.068 -0.198 -0.660 RESID 64 (I): -1.951 0.095 ----- -0.081 -0.040 -0.306 RESID 65 (Y): 1.972 0.068 ----- -0.968 0.390 0.525 RESID 66 (D): 1.852 -0.037 ----- -0.674 -1.682 1.127 RESID 67 (R): 0.371 -0.133 ----- -0.959 1.032 -0.529 RESID 68 (Y): -4.703 0.233 ----- -1.280 1.626 0.216 RESID 69 (G): 1.355 ----- ----- -1.383 ----- 0.707 RESID 70 (R): 1.184 0.108 ----- 3.170 0.815 0.982 DATA CS_STAT_INFO N RMS: 3.123 ppm Count: 66 Average Difference: 0.359 +/- 3.127 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 70 Average Difference: 0.056 +/- 0.260 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: 1.278 ppm Count: 65 Average Difference: 0.403 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 0.865 ppm Count: 64 Average Difference: 0.036 +/- 0.871 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 65 Average Difference: 0.028 +/- 0.594 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (S): N 115.996 115.996 115.933 0.063 RESID 3 (S): HA 4.428 4.428 4.405 0.023 RESID 3 (S): CA 56.636 56.636 59.885 -3.249 RESID 3 (S): CB 64.556 64.556 63.357 1.199 RESID 3 (S): H 8.840 8.840 8.680 0.160 RESID 4 (Y): N 119.562 119.562 120.258 -0.696 RESID 4 (Y): HA 4.470 4.470 4.284 0.186 RESID 4 (Y): CA 57.964 57.964 60.552 -2.588 RESID 4 (Y): CB 37.204 37.204 37.379 -0.175 RESID 4 (Y): H 8.255 8.255 8.064 0.191 RESID 5 (Y): N 114.704 114.704 119.960 -5.256 RESID 5 (Y): HA 3.942 3.942 4.095 -0.153 RESID 5 (Y): CA 61.713 61.713 62.233 -0.520 RESID 5 (Y): CB 36.983 36.983 38.462 -1.479 RESID 5 (Y): H 7.137 7.137 7.696 -0.559 RESID 6 (E): N 119.884 119.884 117.066 2.818 RESID 6 (E): HA 4.260 4.260 4.165 0.095 RESID 6 (E): CA 58.479 58.479 59.065 -0.586 RESID 6 (E): CB 29.656 29.656 29.367 0.289 RESID 6 (E): H 7.622 7.622 7.768 -0.146 RESID 7 (I): N 120.890 120.890 115.757 5.133 RESID 7 (I): HA 3.740 3.740 3.882 -0.142 RESID 7 (I): CA 63.886 63.886 64.484 -0.598 RESID 7 (I): CB 38.026 38.026 38.165 -0.139 RESID 7 (I): H 8.174 8.174 7.441 0.733 RESID 8 (L): N 115.091 115.091 118.195 -3.104 RESID 8 (L): HA 4.276 4.276 4.272 0.004 RESID 8 (L): CA 54.662 54.662 56.464 -1.802 RESID 8 (L): CB 41.866 41.866 43.185 -1.319 RESID 8 (L): H 7.039 7.039 8.024 -0.985 RESID 9 (D): N 119.283 119.283 114.205 5.078 RESID 9 (D): HA 4.308 4.308 4.442 -0.134 RESID 9 (D): CA 54.315 54.315 54.405 -0.090 RESID 9 (D): CB 39.506 39.506 42.773 -3.267 RESID 9 (D): H 7.997 7.997 7.689 0.308 RESID 10 (V): N 111.344 111.344 115.974 -4.630 RESID 10 (V): HA 4.956 4.956 4.436 0.520 RESID 10 (V): CA 56.786 56.786 57.464 -0.678 RESID 10 (V): CB 33.666 33.666 33.320 0.346 RESID 10 (V): H 8.115 8.115 7.599 0.516 RESID 11 (P): HA 3.718 3.718 4.859 -1.141 RESID 12 (R): N 118.354 118.354 117.250 1.104 RESID 12 (R): HA 4.528 4.528 3.899 0.629 RESID 12 (R): CA 57.646 57.646 58.198 -0.552 RESID 12 (R): CB 29.246 29.246 29.309 -0.063 RESID 12 (R): H 8.291 8.291 8.695 -0.404 RESID 13 (S): N 107.420 107.420 114.468 -7.048 RESID 13 (S): HA 4.285 4.285 4.312 -0.027 RESID 13 (S): CA 56.468 56.468 59.068 -2.600 RESID 13 (S): CB 62.713 62.713 63.068 -0.355 RESID 13 (S): H 7.181 7.181 7.970 -0.789 RESID 14 (A): N 124.202 124.202 124.030 0.172 RESID 14 (A): HA 4.326 4.326 4.291 0.035 RESID 14 (A): CA 52.570 52.570 52.039 0.531 RESID 14 (A): CB 20.312 20.312 19.956 0.357 RESID 14 (A): H 7.631 7.631 7.297 0.334 RESID 15 (S): N 118.770 118.770 117.499 1.271 RESID 15 (S): HA 4.675 4.675 4.334 0.341 RESID 15 (S): CA 56.381 56.381 57.683 -1.302 RESID 15 (S): CB 65.323 65.323 64.080 1.243 RESID 15 (S): H 9.295 9.295 8.216 1.079 RESID 16 (A): N 122.893 122.893 125.884 -2.991 RESID 16 (A): HA 4.144 4.144 3.959 0.185 RESID 16 (A): CA 55.293 55.293 55.349 -0.056 RESID 16 (A): CB 18.305 18.305 17.884 0.421 RESID 16 (A): H 9.025 9.025 8.815 0.210 RESID 17 (D): N 118.305 118.305 118.010 0.295 RESID 17 (D): HA 4.505 4.505 4.360 0.145 RESID 17 (D): CA 57.169 57.169 57.895 -0.726 RESID 17 (D): CB 40.722 40.722 40.089 0.633 RESID 17 (D): H 8.403 8.403 8.872 -0.469 RESID 18 (D): N 121.474 121.474 121.062 0.412 RESID 18 (D): HA 4.409 4.409 4.420 -0.011 RESID 18 (D): CA 57.080 57.080 57.217 -0.137 RESID 18 (D): CB 40.199 40.199 40.614 -0.415 RESID 18 (D): H 8.062 8.062 7.777 0.285 RESID 19 (I): N 122.227 122.227 120.856 1.371 RESID 19 (I): HA 3.653 3.653 3.732 -0.079 RESID 19 (I): CA 65.189 65.189 64.902 0.287 RESID 19 (I): CB 37.809 37.809 37.950 -0.141 RESID 19 (I): H 8.181 8.181 7.966 0.215 RESID 20 (K): N 120.936 120.936 120.728 0.208 RESID 20 (K): HA 4.201 4.201 4.019 0.182 RESID 20 (K): CA 60.395 60.395 60.264 0.131 RESID 20 (K): CB 32.439 32.439 32.346 0.093 RESID 20 (K): H 8.035 8.035 8.528 -0.493 RESID 21 (K): N 118.610 118.610 118.888 -0.278 RESID 21 (K): HA 3.967 3.967 4.096 -0.129 RESID 21 (K): CA 59.706 59.706 58.311 1.395 RESID 21 (K): CB 32.578 32.578 31.898 0.680 RESID 21 (K): H 8.204 8.204 8.129 0.075 RESID 22 (A): N 122.873 122.873 123.212 -0.339 RESID 22 (A): HA 4.175 4.175 4.022 0.153 RESID 22 (A): CA 54.795 54.795 55.207 -0.412 RESID 22 (A): CB 19.802 19.802 18.223 1.579 RESID 22 (A): H 8.091 8.091 8.695 -0.604 RESID 23 (Y): N 118.422 118.422 120.072 -1.650 RESID 23 (Y): HA 3.949 3.949 4.049 -0.100 RESID 23 (Y): CA 60.450 60.450 60.994 -0.544 RESID 23 (Y): CB 38.541 38.541 38.012 0.529 RESID 23 (Y): H 8.527 8.527 8.433 0.094 RESID 24 (R): N 117.379 117.379 119.566 -2.187 RESID 24 (R): HA 3.462 3.462 3.308 0.154 RESID 24 (R): CA 58.922 58.922 59.628 -0.706 RESID 24 (R): CB 29.546 29.546 29.962 -0.416 RESID 24 (R): H 7.878 7.878 8.366 -0.488 RESID 25 (R): N 117.097 117.097 119.567 -2.470 RESID 25 (R): HA 4.046 4.046 3.906 0.140 RESID 25 (R): CA 59.385 59.385 59.318 0.067 RESID 25 (R): CB 30.432 30.432 30.067 0.365 RESID 25 (R): H 7.612 7.612 8.229 -0.617 RESID 26 (K): N 120.499 120.499 119.613 0.886 RESID 26 (K): HA 4.207 4.207 3.985 0.222 RESID 26 (K): CA 57.162 57.162 58.582 -1.420 RESID 26 (K): CB 33.115 33.115 31.857 1.258 RESID 26 (K): H 8.460 8.460 8.031 0.429 RESID 27 (A): N 122.515 122.515 121.147 1.368 RESID 27 (A): HA 3.965 3.965 3.596 0.369 RESID 27 (A): CA 54.642 54.642 54.194 0.448 RESID 27 (A): CB 17.297 17.297 17.795 -0.498 RESID 27 (A): H 9.009 9.009 7.973 1.036 RESID 28 (L): N 116.108 116.108 119.422 -3.314 RESID 28 (L): HA 4.140 4.140 3.437 0.703 RESID 28 (L): CA 56.816 56.816 57.353 -0.537 RESID 28 (L): CB 41.855 41.855 41.574 0.281 RESID 28 (L): H 7.149 7.149 7.411 -0.262 RESID 29 (Q): N 118.295 118.295 116.945 1.350 RESID 29 (Q): HA 3.726 3.726 4.016 -0.290 RESID 29 (Q): CA 58.194 58.194 58.486 -0.292 RESID 29 (Q): CB 28.132 28.132 28.885 -0.753 RESID 29 (Q): H 7.552 7.552 7.609 -0.057 RESID 30 (W): N 114.410 114.410 112.380 2.030 RESID 30 (W): HA 5.111 5.111 4.797 0.314 RESID 30 (W): CA 55.313 55.313 55.630 -0.317 RESID 30 (W): CB 30.039 30.039 30.194 -0.155 RESID 30 (W): H 7.713 7.713 6.817 0.896 RESID 31 (H): N 121.533 121.533 121.424 0.109 RESID 31 (H): HA 3.966 3.966 4.524 -0.558 RESID 31 (H): CA 56.612 56.612 54.572 2.040 RESID 31 (H): CB 31.108 31.108 30.480 0.628 RESID 31 (H): H 7.299 7.299 7.069 0.230 RESID 32 (P): HA 4.092 4.092 4.551 -0.459 RESID 33 (D): N 120.057 120.057 116.372 3.685 RESID 33 (D): HA 4.471 4.471 4.483 -0.012 RESID 33 (D): CA 56.534 56.534 55.980 0.554 RESID 33 (D): CB 39.831 39.831 40.926 -1.095 RESID 33 (D): H 10.765 10.765 8.516 2.249 RESID 34 (K): N 116.570 116.570 116.531 0.039 RESID 34 (K): HA 4.448 4.448 4.523 -0.075 RESID 34 (K): CA 54.078 54.078 55.323 -1.245 RESID 34 (K): CB 32.455 32.455 34.285 -1.830 RESID 34 (K): H 7.842 7.842 8.006 -0.164 RESID 35 (N): N 118.970 118.970 120.127 -1.157 RESID 35 (N): HA 5.291 5.291 4.970 0.321 RESID 35 (N): CA 52.021 52.021 51.169 0.852 RESID 35 (N): CB 42.197 42.197 39.621 2.576 RESID 35 (N): H 7.588 7.588 8.192 -0.604 RESID 36 (P): HA 4.351 4.351 4.683 -0.332 RESID 37 (D): N 116.874 116.874 117.293 -0.419 RESID 37 (D): HA 4.777 4.777 4.608 0.169 RESID 37 (D): CA 54.037 54.037 54.236 -0.199 RESID 37 (D): CB 40.812 40.812 41.292 -0.480 RESID 37 (D): H 8.521 8.521 8.559 -0.038 RESID 38 (N): N 120.484 120.484 119.083 1.401 RESID 38 (N): HA 5.108 5.108 4.873 0.235 RESID 38 (N): CA 51.780 51.780 53.212 -1.433 RESID 38 (N): CB 38.694 38.694 39.068 -0.374 RESID 38 (N): H 7.901 7.901 8.144 -0.243 RESID 39 (K): N 121.973 121.973 123.885 -1.912 RESID 39 (K): HA 4.019 4.019 4.404 -0.385 RESID 39 (K): CA 60.723 60.723 57.514 3.208 RESID 39 (K): CB 33.270 33.270 32.895 0.375 RESID 39 (K): H 8.362 8.362 8.465 -0.103 RESID 40 (E): N 119.447 119.447 122.116 -2.669 RESID 40 (E): HA 4.105 4.105 4.041 0.064 RESID 40 (E): CA 59.812 59.812 59.700 0.112 RESID 40 (E): CB 28.577 28.577 28.979 -0.402 RESID 40 (E): H 8.746 8.746 8.837 -0.091 RESID 41 (F): N 121.498 121.498 116.804 4.694 RESID 41 (F): HA 4.171 4.171 4.208 -0.037 RESID 41 (F): CA 60.572 60.572 61.161 -0.589 RESID 41 (F): CB 39.500 39.500 38.410 1.091 RESID 41 (F): H 8.273 8.273 8.223 0.050 RESID 42 (A): N 120.231 120.231 122.050 -1.819 RESID 42 (A): HA 4.111 4.111 4.190 -0.079 RESID 42 (A): CA 55.076 55.076 55.414 -0.338 RESID 42 (A): CB 18.116 18.116 18.544 -0.429 RESID 42 (A): H 8.238 8.238 8.252 -0.014 RESID 43 (E): N 117.279 117.279 118.016 -0.737 RESID 43 (E): HA 4.042 4.042 3.948 0.094 RESID 43 (E): CA 59.752 59.752 59.242 0.510 RESID 43 (E): CB 29.266 29.266 29.207 0.059 RESID 43 (E): H 8.523 8.523 8.228 0.295 RESID 44 (K): N 119.444 119.444 120.280 -0.836 RESID 44 (K): HA 3.951 3.951 3.953 -0.002 RESID 44 (K): CA 59.450 59.450 59.880 -0.430 RESID 44 (K): CB 31.606 31.606 32.440 -0.834 RESID 44 (K): H 7.356 7.356 8.169 -0.813 RESID 45 (K): N 119.401 119.401 118.766 0.635 RESID 45 (K): HA 3.600 3.600 4.224 -0.624 RESID 45 (K): CA 56.273 56.273 58.181 -1.908 RESID 45 (K): CB 29.382 29.382 31.999 -2.617 RESID 45 (K): H 7.584 7.584 8.457 -0.873 RESID 46 (F): N 121.408 121.408 121.202 0.206 RESID 46 (F): HA 3.931 3.931 3.202 0.729 RESID 46 (F): CA 61.562 61.562 61.050 0.512 RESID 46 (F): CB 39.016 39.016 38.103 0.913 RESID 46 (F): H 9.323 9.323 8.119 1.204 RESID 47 (K): N 119.512 119.512 118.292 1.220 RESID 47 (K): HA 3.913 3.913 3.588 0.325 RESID 47 (K): CA 59.350 59.350 59.326 0.024 RESID 47 (K): CB 31.885 31.885 32.059 -0.174 RESID 47 (K): H 8.147 8.147 8.170 -0.023 RESID 48 (E): N 119.665 119.665 119.888 -0.223 RESID 48 (E): HA 4.098 4.098 4.183 -0.085 RESID 48 (E): CA 58.993 58.993 58.919 0.074 RESID 48 (E): CB 29.588 29.588 29.342 0.246 RESID 48 (E): H 7.540 7.540 8.210 -0.670 RESID 49 (V): N 120.333 120.333 121.272 -0.939 RESID 49 (V): HA 3.466 3.466 3.873 -0.407 RESID 49 (V): CA 65.620 65.620 65.435 0.185 RESID 49 (V): CB 31.791 31.791 31.974 -0.183 RESID 49 (V): H 7.727 7.727 7.830 -0.103 RESID 50 (A): N 122.082 122.082 121.878 0.204 RESID 50 (A): HA 3.941 3.941 4.029 -0.088 RESID 50 (A): CA 55.097 55.097 55.406 -0.309 RESID 50 (A): CB 17.874 17.874 18.003 -0.129 RESID 50 (A): H 8.070 8.070 7.718 0.352 RESID 51 (E): N 119.977 119.977 118.131 1.846 RESID 51 (E): HA 3.819 3.819 4.055 -0.236 RESID 51 (E): CA 58.691 58.691 58.735 -0.044 RESID 51 (E): CB 29.366 29.366 29.509 -0.143 RESID 51 (E): H 7.888 7.888 8.242 -0.354 RESID 52 (A): N 119.318 119.318 122.151 -2.833 RESID 52 (A): HA 4.339 4.339 4.149 0.190 RESID 52 (A): CA 52.636 52.636 54.694 -2.058 RESID 52 (A): CB 18.830 18.830 18.440 0.390 RESID 52 (A): H 7.727 7.727 7.995 -0.268 RESID 53 (Y): N 116.011 116.011 120.230 -4.219 RESID 53 (Y): HA 3.698 3.698 4.120 -0.422 RESID 53 (Y): CA 60.445 60.445 61.392 -0.947 RESID 53 (Y): CB 39.394 39.394 38.635 0.759 RESID 53 (Y): H 8.245 8.245 8.709 -0.464 RESID 54 (E): N 122.173 122.173 120.186 1.987 RESID 54 (E): HA 3.343 3.343 3.556 -0.213 RESID 54 (E): CA 59.048 59.048 59.235 -0.187 RESID 54 (E): CB 28.953 28.953 29.358 -0.405 RESID 54 (E): H 8.125 8.125 7.784 0.341 RESID 55 (V): N 115.105 115.105 119.034 -3.929 RESID 55 (V): HA 3.428 3.428 3.661 -0.233 RESID 55 (V): CA 65.227 65.227 65.504 -0.277 RESID 55 (V): CB 31.776 31.776 31.936 -0.160 RESID 55 (V): H 6.790 6.790 7.723 -0.933 RESID 56 (L): N 111.133 111.133 116.701 -5.568 RESID 56 (L): HA 3.690 3.690 4.085 -0.395 RESID 56 (L): CA 56.259 56.259 56.392 -0.133 RESID 56 (L): CB 41.662 41.662 41.950 -0.288 RESID 56 (L): H 7.737 7.737 7.572 0.165 RESID 57 (S): N 109.014 109.014 113.147 -4.133 RESID 57 (S): HA 3.960 3.960 4.262 -0.302 RESID 57 (S): CA 58.594 58.594 60.479 -1.885 RESID 57 (S): CB 63.191 63.191 63.783 -0.592 RESID 57 (S): H 7.808 7.808 7.436 0.372 RESID 58 (D): N 125.471 125.471 120.044 5.427 RESID 58 (D): HA 4.803 4.803 4.791 0.012 RESID 58 (D): CA 52.127 52.127 52.705 -0.578 RESID 58 (D): CB 43.474 43.474 42.633 0.841 RESID 58 (D): H 7.029 7.029 7.616 -0.587 RESID 59 (K): N 125.812 125.812 126.008 -0.196 RESID 59 (K): HA 3.864 3.864 3.977 -0.113 RESID 59 (K): CA 59.798 59.798 58.522 1.276 RESID 59 (K): CB 32.240 32.240 32.128 0.112 RESID 59 (K): H 8.731 8.731 8.756 -0.025 RESID 60 (H): N 116.930 116.930 118.269 -1.339 RESID 60 (H): HA 4.583 4.583 5.013 -0.430 RESID 60 (H): CA 58.451 58.451 58.677 -0.226 RESID 60 (H): CB 29.173 29.173 29.817 -0.643 RESID 60 (H): H 8.066 8.066 7.909 0.157 RESID 61 (K): N 120.552 120.552 120.212 0.340 RESID 61 (K): HA 3.892 3.892 4.135 -0.243 RESID 61 (K): CA 59.853 59.853 58.665 1.188 RESID 61 (K): CB 32.850 32.850 32.220 0.630 RESID 61 (K): H 8.593 8.593 8.454 0.139 RESID 62 (R): N 120.957 120.957 119.094 1.863 RESID 62 (R): HA 3.710 3.710 4.124 -0.414 RESID 62 (R): CA 60.250 60.250 59.108 1.142 RESID 62 (R): CB 29.223 29.223 29.729 -0.506 RESID 62 (R): H 9.265 9.265 8.301 0.964 RESID 63 (E): N 117.661 117.661 119.982 -2.321 RESID 63 (E): HA 4.153 4.153 4.094 0.059 RESID 63 (E): CA 59.195 59.195 59.434 -0.239 RESID 63 (E): CB 28.901 28.901 29.410 -0.509 RESID 63 (E): H 7.562 7.562 7.991 -0.429 RESID 64 (I): N 119.447 119.447 120.263 -0.816 RESID 64 (I): HA 3.842 3.842 3.832 0.010 RESID 64 (I): CA 63.901 63.901 64.442 -0.541 RESID 64 (I): CB 37.527 37.527 37.830 -0.303 RESID 64 (I): H 7.597 7.597 7.747 -0.150 RESID 65 (Y): N 122.673 122.673 120.968 1.705 RESID 65 (Y): HA 4.122 4.122 4.044 0.078 RESID 65 (Y): CA 60.929 60.929 61.908 -0.979 RESID 65 (Y): CB 38.875 38.875 38.599 0.276 RESID 65 (Y): H 8.989 8.989 8.636 0.353 RESID 66 (D): N 121.011 121.011 118.657 2.354 RESID 66 (D): HA 4.348 4.348 4.313 0.035 RESID 66 (D): CA 56.559 56.559 57.477 -0.918 RESID 66 (D): CB 39.591 39.591 41.163 -1.572 RESID 66 (D): H 9.331 9.331 8.385 0.946 RESID 67 (R): N 117.684 117.684 117.622 0.062 RESID 67 (R): HA 4.085 4.085 4.276 -0.191 RESID 67 (R): CA 57.509 57.509 58.276 -0.767 RESID 67 (R): CB 31.558 31.558 30.740 0.818 RESID 67 (R): H 7.452 7.452 7.772 -0.320 RESID 68 (Y): N 115.660 115.660 120.265 -4.605 RESID 68 (Y): HA 4.770 4.770 4.594 0.176 RESID 68 (Y): CA 57.431 57.431 57.853 -0.422 RESID 68 (Y): CB 40.631 40.631 38.824 1.807 RESID 68 (Y): H 8.712 8.712 8.441 0.271 RESID 69 (G): N 109.947 109.947 108.496 1.451 RESID 69 (G): CA 44.628 44.628 46.129 -1.501 RESID 69 (G): H 8.311 8.311 7.916 0.395 RESID 70 (R): N 120.184 120.184 119.717 0.467 RESID 70 (R): HA 4.168 4.168 4.158 0.010 RESID 70 (R): CA 58.824 58.824 56.230 2.594 RESID 70 (R): CB 30.187 30.187 29.909 0.278 RESID 70 (R): H 8.756 8.756 8.179 0.577 N HA C CA CB H RESID 4 (Y): -0.696 0.186 ----- -2.588 -0.175 0.191 RESID 5 (Y): -5.256 -0.153 ----- -0.520 -1.479 -0.559 RESID 6 (E): 2.818 0.095 ----- -0.586 0.289 -0.146 RESID 7 (I): 5.133 -0.142 ----- -0.598 -0.139 0.733 RESID 8 (L): -3.104 0.004 ----- -1.802 -1.319 -0.985 RESID 9 (D): 5.078 -0.134 ----- -0.090 -3.267 0.308 RESID 10 (V): -4.630 0.520 ----- -0.678 0.346 0.516 RESID 11 (P): ----- -1.141 ----- ----- ----- ----- RESID 12 (R): 1.104 0.629 ----- -0.552 -0.063 -0.404 RESID 13 (S): -7.048 -0.027 ----- -2.600 -0.355 -0.789 RESID 14 (A): 0.172 0.035 ----- 0.531 0.357 0.334 RESID 15 (S): 1.271 0.341 ----- -1.302 1.243 1.079 RESID 16 (A): -2.991 0.185 ----- -0.056 0.421 0.210 RESID 17 (D): 0.295 0.145 ----- -0.726 0.633 -0.469 RESID 18 (D): 0.412 -0.011 ----- -0.137 -0.415 0.285 RESID 19 (I): 1.371 -0.079 ----- 0.287 -0.141 0.215 RESID 20 (K): 0.208 0.182 ----- 0.131 0.093 -0.493 RESID 21 (K): -0.278 -0.129 ----- 1.395 0.680 0.075 RESID 22 (A): -0.339 0.153 ----- -0.412 1.579 -0.604 RESID 23 (Y): -1.650 -0.100 ----- -0.544 0.529 0.094 RESID 24 (R): -2.187 0.154 ----- -0.706 -0.416 -0.488 RESID 25 (R): -2.470 0.140 ----- 0.067 0.365 -0.617 RESID 26 (K): 0.886 0.222 ----- -1.420 1.258 0.429 RESID 27 (A): 1.368 0.369 ----- 0.448 -0.498 1.036 RESID 28 (L): -3.314 0.703 ----- -0.537 0.281 -0.262 RESID 29 (Q): 1.350 -0.290 ----- -0.292 -0.753 -0.057 RESID 30 (W): 2.030 0.314 ----- -0.317 -0.155 0.896 RESID 31 (H): 0.109 -0.558 ----- 2.040 0.628 0.230 RESID 32 (P): ----- -0.459 ----- ----- ----- ----- RESID 33 (D): 3.685 -0.012 ----- 0.554 -1.095 2.249 RESID 34 (K): 0.039 -0.075 ----- -1.245 -1.830 -0.164 RESID 35 (N): -1.157 0.321 ----- 0.852 2.576 -0.604 RESID 36 (P): ----- -0.332 ----- ----- ----- ----- RESID 37 (D): -0.419 0.169 ----- -0.199 -0.480 -0.038 RESID 38 (N): 1.401 0.235 ----- -1.433 -0.374 -0.243 RESID 39 (K): -1.912 -0.385 ----- 3.208 0.375 -0.103 RESID 40 (E): -2.669 0.064 ----- 0.112 -0.402 -0.091 RESID 41 (F): 4.694 -0.037 ----- -0.589 1.091 0.050 RESID 42 (A): -1.819 -0.079 ----- -0.338 -0.429 -0.014 RESID 43 (E): -0.737 0.094 ----- 0.510 0.059 0.295 RESID 44 (K): -0.836 -0.002 ----- -0.430 -0.834 -0.813 RESID 45 (K): 0.635 -0.624 ----- -1.908 -2.617 -0.873 RESID 46 (F): 0.206 0.729 ----- 0.512 0.913 1.204 RESID 47 (K): 1.220 0.325 ----- 0.024 -0.174 -0.023 RESID 48 (E): -0.223 -0.085 ----- 0.074 0.246 -0.670 RESID 49 (V): -0.939 -0.407 ----- 0.185 -0.183 -0.103 RESID 50 (A): 0.204 -0.088 ----- -0.309 -0.129 0.352 RESID 51 (E): 1.846 -0.236 ----- -0.044 -0.143 -0.354 RESID 52 (A): -2.833 0.190 ----- -2.058 0.390 -0.268 RESID 53 (Y): -4.219 -0.422 ----- -0.947 0.759 -0.464 RESID 54 (E): 1.987 -0.213 ----- -0.187 -0.405 0.341 RESID 55 (V): -3.929 -0.233 ----- -0.277 -0.160 -0.933 RESID 56 (L): -5.568 -0.395 ----- -0.133 -0.288 0.165 RESID 57 (S): -4.133 -0.302 ----- -1.885 -0.592 0.372 RESID 58 (D): 5.427 0.012 ----- -0.578 0.841 -0.587 RESID 59 (K): -0.196 -0.113 ----- 1.276 0.112 -0.025 RESID 60 (H): -1.339 -0.430 ----- -0.226 -0.643 0.157 RESID 61 (K): 0.340 -0.243 ----- 1.188 0.630 0.139 RESID 62 (R): 1.863 -0.414 ----- 1.142 -0.506 0.964 RESID 63 (E): -2.321 0.059 ----- -0.239 -0.509 -0.429 RESID 64 (I): -0.816 0.010 ----- -0.541 -0.303 -0.150 RESID 65 (Y): 1.705 0.078 ----- -0.979 0.276 0.353 RESID 66 (D): 2.354 0.035 ----- -0.918 -1.572 0.946 RESID 67 (R): 0.062 -0.191 ----- -0.767 0.818 -0.320 RESID 68 (Y): -4.605 0.176 ----- -0.422 1.807 0.271 RESID 69 (G): 1.451 ----- ----- -1.501 ----- 0.395 RESID 70 (R): 0.467 0.010 ----- 2.594 0.278 0.577 DATA CS_STAT_INFO N RMS: 2.920 ppm Count: 66 Average Difference: 0.158 +/- 2.938 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 70 Average Difference: 0.013 +/- 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: 1.155 ppm Count: 65 Average Difference: 0.319 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 0.945 ppm Count: 64 Average Difference: 0.028 +/- 0.952 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 65 Average Difference: -0.038 +/- 0.585 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (S): N 115.996 115.996 111.984 4.012 RESID 3 (S): HA 4.428 4.428 3.531 0.897 RESID 3 (S): CA 56.636 56.636 59.147 -2.511 RESID 3 (S): CB 64.556 64.556 60.837 3.719 RESID 3 (S): H 8.840 8.840 7.583 1.257 RESID 4 (Y): N 119.562 119.562 119.276 0.286 RESID 4 (Y): HA 4.470 4.470 4.123 0.347 RESID 4 (Y): CA 57.964 57.964 60.126 -2.162 RESID 4 (Y): CB 37.204 37.204 36.984 0.220 RESID 4 (Y): H 8.255 8.255 7.440 0.815 RESID 5 (Y): N 114.704 114.704 115.049 -0.345 RESID 5 (Y): HA 3.942 3.942 4.638 -0.696 RESID 5 (Y): CA 61.713 61.713 59.024 2.689 RESID 5 (Y): CB 36.983 36.983 36.800 0.183 RESID 5 (Y): H 7.137 7.137 7.409 -0.272 RESID 6 (E): N 119.884 119.884 118.457 1.427 RESID 6 (E): HA 4.260 4.260 4.184 0.076 RESID 6 (E): CA 58.479 58.479 58.540 -0.061 RESID 6 (E): CB 29.656 29.656 29.925 -0.269 RESID 6 (E): H 7.622 7.622 7.124 0.498 RESID 7 (I): N 120.890 120.890 116.416 4.474 RESID 7 (I): HA 3.740 3.740 3.981 -0.241 RESID 7 (I): CA 63.886 63.886 63.531 0.355 RESID 7 (I): CB 38.026 38.026 38.110 -0.084 RESID 7 (I): H 8.174 8.174 7.850 0.324 RESID 8 (L): N 115.091 115.091 119.144 -4.053 RESID 8 (L): HA 4.276 4.276 4.311 -0.035 RESID 8 (L): CA 54.662 54.662 56.916 -2.254 RESID 8 (L): CB 41.866 41.866 44.729 -2.863 RESID 8 (L): H 7.039 7.039 7.901 -0.862 RESID 9 (D): N 119.283 119.283 114.254 5.029 RESID 9 (D): HA 4.308 4.308 4.713 -0.405 RESID 9 (D): CA 54.315 54.315 54.473 -0.158 RESID 9 (D): CB 39.506 39.506 42.469 -2.963 RESID 9 (D): H 7.997 7.997 8.118 -0.121 RESID 10 (V): N 111.344 111.344 115.942 -4.598 RESID 10 (V): HA 4.956 4.956 4.739 0.217 RESID 10 (V): CA 56.786 56.786 58.324 -1.538 RESID 10 (V): CB 33.666 33.666 33.558 0.108 RESID 10 (V): H 8.115 8.115 7.888 0.227 RESID 11 (P): HA 3.718 3.718 4.822 -1.104 RESID 12 (R): N 118.354 118.354 121.115 -2.761 RESID 12 (R): HA 4.528 4.528 4.193 0.335 RESID 12 (R): CA 57.646 57.646 58.419 -0.772 RESID 12 (R): CB 29.246 29.246 29.833 -0.587 RESID 12 (R): H 8.291 8.291 8.903 -0.612 RESID 13 (S): N 107.420 107.420 114.880 -7.460 RESID 13 (S): HA 4.285 4.285 4.339 -0.054 RESID 13 (S): CA 56.468 56.468 59.814 -3.346 RESID 13 (S): CB 62.713 62.713 63.130 -0.417 RESID 13 (S): H 7.181 7.181 8.071 -0.890 RESID 14 (A): N 124.202 124.202 124.391 -0.189 RESID 14 (A): HA 4.326 4.326 4.266 0.060 RESID 14 (A): CA 52.570 52.570 51.971 0.598 RESID 14 (A): CB 20.312 20.312 19.865 0.447 RESID 14 (A): H 7.631 7.631 7.480 0.151 RESID 15 (S): N 118.770 118.770 116.786 1.984 RESID 15 (S): HA 4.675 4.675 4.366 0.309 RESID 15 (S): CA 56.381 56.381 57.520 -1.139 RESID 15 (S): CB 65.323 65.323 64.488 0.835 RESID 15 (S): H 9.295 9.295 8.221 1.074 RESID 16 (A): N 122.893 122.893 126.784 -3.891 RESID 16 (A): HA 4.144 4.144 4.115 0.029 RESID 16 (A): CA 55.293 55.293 55.233 0.060 RESID 16 (A): CB 18.305 18.305 18.859 -0.554 RESID 16 (A): H 9.025 9.025 8.845 0.180 RESID 17 (D): N 118.305 118.305 118.128 0.177 RESID 17 (D): HA 4.505 4.505 4.344 0.161 RESID 17 (D): CA 57.169 57.169 58.402 -1.233 RESID 17 (D): CB 40.722 40.722 40.485 0.237 RESID 17 (D): H 8.403 8.403 8.013 0.390 RESID 18 (D): N 121.474 121.474 120.569 0.905 RESID 18 (D): HA 4.409 4.409 4.458 -0.049 RESID 18 (D): CA 57.080 57.080 57.224 -0.144 RESID 18 (D): CB 40.199 40.199 40.845 -0.646 RESID 18 (D): H 8.062 8.062 7.844 0.218 RESID 19 (I): N 122.227 122.227 121.203 1.024 RESID 19 (I): HA 3.653 3.653 3.758 -0.105 RESID 19 (I): CA 65.189 65.189 64.842 0.347 RESID 19 (I): CB 37.809 37.809 37.952 -0.143 RESID 19 (I): H 8.181 8.181 8.124 0.057 RESID 20 (K): N 120.936 120.936 120.542 0.394 RESID 20 (K): HA 4.201 4.201 3.617 0.584 RESID 20 (K): CA 60.395 60.395 60.166 0.230 RESID 20 (K): CB 32.439 32.439 32.276 0.163 RESID 20 (K): H 8.035 8.035 8.415 -0.380 RESID 21 (K): N 118.610 118.610 118.875 -0.265 RESID 21 (K): HA 3.967 3.967 4.036 -0.069 RESID 21 (K): CA 59.706 59.706 59.033 0.673 RESID 21 (K): CB 32.578 32.578 32.111 0.467 RESID 21 (K): H 8.204 8.204 8.208 -0.004 RESID 22 (A): N 122.873 122.873 122.752 0.121 RESID 22 (A): HA 4.175 4.175 4.065 0.110 RESID 22 (A): CA 54.795 54.795 55.224 -0.429 RESID 22 (A): CB 19.802 19.802 18.258 1.544 RESID 22 (A): H 8.091 8.091 8.288 -0.197 RESID 23 (Y): N 118.422 118.422 120.170 -1.748 RESID 23 (Y): HA 3.949 3.949 4.026 -0.077 RESID 23 (Y): CA 60.450 60.450 61.053 -0.603 RESID 23 (Y): CB 38.541 38.541 37.954 0.587 RESID 23 (Y): H 8.527 8.527 8.144 0.383 RESID 24 (R): N 117.379 117.379 119.241 -1.862 RESID 24 (R): HA 3.462 3.462 3.405 0.057 RESID 24 (R): CA 58.922 58.922 60.081 -1.159 RESID 24 (R): CB 29.546 29.546 29.991 -0.445 RESID 24 (R): H 7.878 7.878 8.535 -0.657 RESID 25 (R): N 117.097 117.097 119.590 -2.493 RESID 25 (R): HA 4.046 4.046 3.974 0.072 RESID 25 (R): CA 59.385 59.385 59.566 -0.181 RESID 25 (R): CB 30.432 30.432 30.002 0.430 RESID 25 (R): H 7.612 7.612 8.400 -0.788 RESID 26 (K): N 120.499 120.499 119.422 1.077 RESID 26 (K): HA 4.207 4.207 4.436 -0.229 RESID 26 (K): CA 57.162 57.162 59.400 -2.238 RESID 26 (K): CB 33.115 33.115 32.511 0.604 RESID 26 (K): H 8.460 8.460 7.811 0.649 RESID 27 (A): N 122.515 122.515 123.397 -0.882 RESID 27 (A): HA 3.965 3.965 4.303 -0.338 RESID 27 (A): CA 54.642 54.642 55.475 -0.833 RESID 27 (A): CB 17.297 17.297 18.589 -1.292 RESID 27 (A): H 9.009 9.009 8.110 0.899 RESID 28 (L): N 116.108 116.108 117.085 -0.977 RESID 28 (L): HA 4.140 4.140 4.059 0.081 RESID 28 (L): CA 56.816 56.816 57.186 -0.370 RESID 28 (L): CB 41.855 41.855 40.896 0.959 RESID 28 (L): H 7.149 7.149 8.063 -0.914 RESID 29 (Q): N 118.295 118.295 119.904 -1.609 RESID 29 (Q): HA 3.726 3.726 3.905 -0.179 RESID 29 (Q): CA 58.194 58.194 58.913 -0.719 RESID 29 (Q): CB 28.132 28.132 29.139 -1.007 RESID 29 (Q): H 7.552 7.552 8.240 -0.688 RESID 30 (W): N 114.410 114.410 115.692 -1.282 RESID 30 (W): HA 5.111 5.111 4.864 0.247 RESID 30 (W): CA 55.313 55.313 56.797 -1.484 RESID 30 (W): CB 30.039 30.039 29.727 0.312 RESID 30 (W): H 7.713 7.713 8.089 -0.376 RESID 31 (H): N 121.533 121.533 121.275 0.258 RESID 31 (H): HA 3.966 3.966 4.650 -0.684 RESID 31 (H): CA 56.612 56.612 57.601 -0.989 RESID 31 (H): CB 31.108 31.108 31.698 -0.590 RESID 31 (H): H 7.299 7.299 7.423 -0.124 RESID 32 (P): HA 4.092 4.092 4.209 -0.117 RESID 33 (D): N 120.057 120.057 117.490 2.567 RESID 33 (D): HA 4.471 4.471 4.488 -0.017 RESID 33 (D): CA 56.534 56.534 55.925 0.609 RESID 33 (D): CB 39.831 39.831 40.768 -0.937 RESID 33 (D): H 10.765 10.765 8.548 2.217 RESID 34 (K): N 116.570 116.570 116.892 -0.322 RESID 34 (K): HA 4.448 4.448 4.509 -0.061 RESID 34 (K): CA 54.078 54.078 54.995 -0.916 RESID 34 (K): CB 32.455 32.455 32.847 -0.392 RESID 34 (K): H 7.842 7.842 8.212 -0.370 RESID 35 (N): N 118.970 118.970 118.769 0.201 RESID 35 (N): HA 5.291 5.291 5.007 0.284 RESID 35 (N): CA 52.021 52.021 51.210 0.811 RESID 35 (N): CB 42.197 42.197 39.592 2.605 RESID 35 (N): H 7.588 7.588 7.512 0.076 RESID 36 (P): HA 4.351 4.351 4.574 -0.223 RESID 37 (D): N 116.874 116.874 115.841 1.033 RESID 37 (D): HA 4.777 4.777 4.687 0.090 RESID 37 (D): CA 54.037 54.037 55.188 -1.151 RESID 37 (D): CB 40.812 40.812 41.547 -0.736 RESID 37 (D): H 8.521 8.521 8.542 -0.021 RESID 38 (N): N 120.484 120.484 119.363 1.121 RESID 38 (N): HA 5.108 5.108 5.012 0.096 RESID 38 (N): CA 51.780 51.780 52.894 -1.114 RESID 38 (N): CB 38.694 38.694 38.281 0.413 RESID 38 (N): H 7.901 7.901 8.330 -0.429 RESID 39 (K): N 121.973 121.973 123.098 -1.125 RESID 39 (K): HA 4.019 4.019 4.684 -0.665 RESID 39 (K): CA 60.723 60.723 58.136 2.587 RESID 39 (K): CB 33.270 33.270 33.166 0.103 RESID 39 (K): H 8.362 8.362 8.269 0.093 RESID 40 (E): N 119.447 119.447 121.618 -2.171 RESID 40 (E): HA 4.105 4.105 4.034 0.071 RESID 40 (E): CA 59.812 59.812 59.397 0.416 RESID 40 (E): CB 28.577 28.577 28.988 -0.411 RESID 40 (E): H 8.746 8.746 8.729 0.017 RESID 41 (F): N 121.498 121.498 116.845 4.653 RESID 41 (F): HA 4.171 4.171 4.238 -0.067 RESID 41 (F): CA 60.572 60.572 61.150 -0.578 RESID 41 (F): CB 39.500 39.500 38.623 0.877 RESID 41 (F): H 8.273 8.273 8.312 -0.039 RESID 42 (A): N 120.231 120.231 122.287 -2.056 RESID 42 (A): HA 4.111 4.111 3.621 0.490 RESID 42 (A): CA 55.076 55.076 55.350 -0.274 RESID 42 (A): CB 18.116 18.116 18.392 -0.276 RESID 42 (A): H 8.238 8.238 7.869 0.369 RESID 43 (E): N 117.279 117.279 117.682 -0.403 RESID 43 (E): HA 4.042 4.042 4.038 0.004 RESID 43 (E): CA 59.752 59.752 58.924 0.828 RESID 43 (E): CB 29.266 29.266 29.255 0.011 RESID 43 (E): H 8.523 8.523 8.233 0.290 RESID 44 (K): N 119.444 119.444 120.679 -1.235 RESID 44 (K): HA 3.951 3.951 3.954 -0.003 RESID 44 (K): CA 59.450 59.450 59.112 0.338 RESID 44 (K): CB 31.606 31.606 31.896 -0.290 RESID 44 (K): H 7.356 7.356 7.858 -0.502 RESID 45 (K): N 119.401 119.401 119.178 0.223 RESID 45 (K): HA 3.600 3.600 4.146 -0.546 RESID 45 (K): CA 56.273 56.273 58.003 -1.730 RESID 45 (K): CB 29.382 29.382 31.189 -1.807 RESID 45 (K): H 7.584 7.584 8.026 -0.442 RESID 46 (F): N 121.408 121.408 121.660 -0.252 RESID 46 (F): HA 3.931 3.931 4.163 -0.232 RESID 46 (F): CA 61.562 61.562 61.525 0.037 RESID 46 (F): CB 39.016 39.016 39.072 -0.056 RESID 46 (F): H 9.323 9.323 8.110 1.213 RESID 47 (K): N 119.512 119.512 118.569 0.943 RESID 47 (K): HA 3.913 3.913 3.979 -0.066 RESID 47 (K): CA 59.350 59.350 59.057 0.292 RESID 47 (K): CB 31.885 31.885 31.670 0.215 RESID 47 (K): H 8.147 8.147 8.426 -0.279 RESID 48 (E): N 119.665 119.665 119.789 -0.124 RESID 48 (E): HA 4.098 4.098 4.048 0.050 RESID 48 (E): CA 58.993 58.993 59.308 -0.315 RESID 48 (E): CB 29.588 29.588 29.667 -0.079 RESID 48 (E): H 7.540 7.540 7.753 -0.213 RESID 49 (V): N 120.333 120.333 119.959 0.374 RESID 49 (V): HA 3.466 3.466 3.789 -0.323 RESID 49 (V): CA 65.620 65.620 65.579 0.041 RESID 49 (V): CB 31.791 31.791 31.924 -0.133 RESID 49 (V): H 7.727 7.727 7.917 -0.190 RESID 50 (A): N 122.082 122.082 121.905 0.177 RESID 50 (A): HA 3.941 3.941 3.715 0.226 RESID 50 (A): CA 55.097 55.097 55.394 -0.297 RESID 50 (A): CB 17.874 17.874 17.952 -0.078 RESID 50 (A): H 8.070 8.070 8.105 -0.035 RESID 51 (E): N 119.977 119.977 118.299 1.678 RESID 51 (E): HA 3.819 3.819 3.994 -0.175 RESID 51 (E): CA 58.691 58.691 58.699 -0.007 RESID 51 (E): CB 29.366 29.366 29.435 -0.069 RESID 51 (E): H 7.888 7.888 8.144 -0.256 RESID 52 (A): N 119.318 119.318 122.236 -2.918 RESID 52 (A): HA 4.339 4.339 3.989 0.350 RESID 52 (A): CA 52.636 52.636 54.636 -2.000 RESID 52 (A): CB 18.830 18.830 18.311 0.519 RESID 52 (A): H 7.727 7.727 7.809 -0.082 RESID 53 (Y): N 116.011 116.011 119.524 -3.513 RESID 53 (Y): HA 3.698 3.698 4.038 -0.340 RESID 53 (Y): CA 60.445 60.445 61.083 -0.638 RESID 53 (Y): CB 39.394 39.394 38.226 1.168 RESID 53 (Y): H 8.245 8.245 8.658 -0.413 RESID 54 (E): N 122.173 122.173 119.943 2.230 RESID 54 (E): HA 3.343 3.343 3.165 0.178 RESID 54 (E): CA 59.048 59.048 58.948 0.100 RESID 54 (E): CB 28.953 28.953 29.106 -0.153 RESID 54 (E): H 8.125 8.125 7.535 0.590 RESID 55 (V): N 115.105 115.105 119.514 -4.409 RESID 55 (V): HA 3.428 3.428 3.658 -0.230 RESID 55 (V): CA 65.227 65.227 65.340 -0.113 RESID 55 (V): CB 31.776 31.776 31.724 0.052 RESID 55 (V): H 6.790 6.790 7.908 -1.118 RESID 56 (L): N 111.133 111.133 118.264 -7.131 RESID 56 (L): HA 3.690 3.690 3.984 -0.294 RESID 56 (L): CA 56.259 56.259 56.632 -0.373 RESID 56 (L): CB 41.662 41.662 41.972 -0.310 RESID 56 (L): H 7.737 7.737 7.545 0.192 RESID 57 (S): N 109.014 109.014 111.921 -2.907 RESID 57 (S): HA 3.960 3.960 4.279 -0.319 RESID 57 (S): CA 58.594 58.594 60.540 -1.946 RESID 57 (S): CB 63.191 63.191 63.926 -0.735 RESID 57 (S): H 7.808 7.808 7.448 0.360 RESID 58 (D): N 125.471 125.471 120.605 4.866 RESID 58 (D): HA 4.803 4.803 4.742 0.061 RESID 58 (D): CA 52.127 52.127 52.786 -0.659 RESID 58 (D): CB 43.474 43.474 42.701 0.773 RESID 58 (D): H 7.029 7.029 7.196 -0.167 RESID 59 (K): N 125.812 125.812 128.575 -2.763 RESID 59 (K): HA 3.864 3.864 3.996 -0.132 RESID 59 (K): CA 59.798 59.798 59.489 0.309 RESID 59 (K): CB 32.240 32.240 32.121 0.119 RESID 59 (K): H 8.731 8.731 8.856 -0.125 RESID 60 (H): N 116.930 116.930 120.891 -3.961 RESID 60 (H): HA 4.583 4.583 4.886 -0.303 RESID 60 (H): CA 58.451 58.451 58.889 -0.438 RESID 60 (H): CB 29.173 29.173 29.570 -0.397 RESID 60 (H): H 8.066 8.066 7.876 0.190 RESID 61 (K): N 120.552 120.552 119.900 0.652 RESID 61 (K): HA 3.892 3.892 3.934 -0.042 RESID 61 (K): CA 59.853 59.853 58.709 1.145 RESID 61 (K): CB 32.850 32.850 31.902 0.948 RESID 61 (K): H 8.593 8.593 9.027 -0.434 RESID 62 (R): N 120.957 120.957 118.642 2.315 RESID 62 (R): HA 3.710 3.710 3.968 -0.258 RESID 62 (R): CA 60.250 60.250 59.209 1.041 RESID 62 (R): CB 29.223 29.223 29.782 -0.559 RESID 62 (R): H 9.265 9.265 8.125 1.140 RESID 63 (E): N 117.661 117.661 119.886 -2.225 RESID 63 (E): HA 4.153 4.153 4.061 0.092 RESID 63 (E): CA 59.195 59.195 59.313 -0.118 RESID 63 (E): CB 28.901 28.901 29.429 -0.528 RESID 63 (E): H 7.562 7.562 7.728 -0.166 RESID 64 (I): N 119.447 119.447 119.768 -0.321 RESID 64 (I): HA 3.842 3.842 3.741 0.101 RESID 64 (I): CA 63.901 63.901 63.165 0.736 RESID 64 (I): CB 37.527 37.527 36.818 0.709 RESID 64 (I): H 7.597 7.597 7.802 -0.205 RESID 65 (Y): N 122.673 122.673 120.892 1.781 RESID 65 (Y): HA 4.122 4.122 4.002 0.120 RESID 65 (Y): CA 60.929 60.929 62.230 -1.301 RESID 65 (Y): CB 38.875 38.875 38.511 0.364 RESID 65 (Y): H 8.989 8.989 8.662 0.327 RESID 66 (D): N 121.011 121.011 117.630 3.381 RESID 66 (D): HA 4.348 4.348 4.404 -0.056 RESID 66 (D): CA 56.559 56.559 57.629 -1.070 RESID 66 (D): CB 39.591 39.591 41.255 -1.664 RESID 66 (D): H 9.331 9.331 7.967 1.364 RESID 67 (R): N 117.684 117.684 118.148 -0.464 RESID 67 (R): HA 4.085 4.085 4.249 -0.164 RESID 67 (R): CA 57.509 57.509 58.398 -0.889 RESID 67 (R): CB 31.558 31.558 30.499 1.059 RESID 67 (R): H 7.452 7.452 7.754 -0.302 RESID 68 (Y): N 115.660 115.660 121.048 -5.388 RESID 68 (Y): HA 4.770 4.770 4.518 0.252 RESID 68 (Y): CA 57.431 57.431 58.712 -1.281 RESID 68 (Y): CB 40.631 40.631 38.236 2.395 RESID 68 (Y): H 8.712 8.712 8.504 0.208 RESID 69 (G): N 109.947 109.947 108.162 1.785 RESID 69 (G): CA 44.628 44.628 45.901 -1.273 RESID 69 (G): H 8.311 8.311 8.013 0.298 RESID 70 (R): N 120.184 120.184 120.503 -0.319 RESID 70 (R): HA 4.168 4.168 4.157 0.011 RESID 70 (R): CA 58.824 58.824 56.388 2.436 RESID 70 (R): CB 30.187 30.187 30.029 0.158 RESID 70 (R): H 8.756 8.756 8.227 0.529 N HA C CA CB H RESID 4 (Y): 0.286 0.347 ----- -2.162 0.220 0.815 RESID 5 (Y): -0.345 -0.696 ----- 2.689 0.183 -0.272 RESID 6 (E): 1.427 0.076 ----- -0.061 -0.269 0.498 RESID 7 (I): 4.474 -0.241 ----- 0.355 -0.084 0.324 RESID 8 (L): -4.053 -0.035 ----- -2.254 -2.863 -0.862 RESID 9 (D): 5.029 -0.405 ----- -0.158 -2.963 -0.121 RESID 10 (V): -4.598 0.217 ----- -1.538 0.108 0.227 RESID 11 (P): ----- -1.104 ----- ----- ----- ----- RESID 12 (R): -2.761 0.335 ----- -0.772 -0.587 -0.612 RESID 13 (S): -7.460 -0.054 ----- -3.346 -0.417 -0.890 RESID 14 (A): -0.189 0.060 ----- 0.598 0.447 0.151 RESID 15 (S): 1.984 0.309 ----- -1.139 0.835 1.074 RESID 16 (A): -3.891 0.029 ----- 0.060 -0.554 0.180 RESID 17 (D): 0.177 0.161 ----- -1.233 0.237 0.390 RESID 18 (D): 0.905 -0.049 ----- -0.144 -0.646 0.218 RESID 19 (I): 1.024 -0.105 ----- 0.347 -0.143 0.057 RESID 20 (K): 0.394 0.584 ----- 0.230 0.163 -0.380 RESID 21 (K): -0.265 -0.069 ----- 0.673 0.467 -0.004 RESID 22 (A): 0.121 0.110 ----- -0.429 1.544 -0.197 RESID 23 (Y): -1.748 -0.077 ----- -0.603 0.587 0.383 RESID 24 (R): -1.862 0.057 ----- -1.159 -0.445 -0.657 RESID 25 (R): -2.493 0.072 ----- -0.181 0.430 -0.788 RESID 26 (K): 1.077 -0.229 ----- -2.238 0.604 0.649 RESID 27 (A): -0.882 -0.338 ----- -0.833 -1.292 0.899 RESID 28 (L): -0.977 0.081 ----- -0.370 0.959 -0.914 RESID 29 (Q): -1.609 -0.179 ----- -0.719 -1.007 -0.688 RESID 30 (W): -1.282 0.247 ----- -1.484 0.312 -0.376 RESID 31 (H): 0.258 -0.684 ----- -0.989 -0.590 -0.124 RESID 32 (P): ----- -0.117 ----- ----- ----- ----- RESID 33 (D): 2.567 -0.017 ----- 0.609 -0.937 2.217 RESID 34 (K): -0.322 -0.061 ----- -0.916 -0.392 -0.370 RESID 35 (N): 0.201 0.284 ----- 0.811 2.605 0.076 RESID 36 (P): ----- -0.223 ----- ----- ----- ----- RESID 37 (D): 1.033 0.090 ----- -1.151 -0.736 -0.021 RESID 38 (N): 1.121 0.096 ----- -1.114 0.413 -0.429 RESID 39 (K): -1.125 -0.665 ----- 2.587 0.103 0.093 RESID 40 (E): -2.171 0.071 ----- 0.416 -0.411 0.017 RESID 41 (F): 4.653 -0.067 ----- -0.578 0.877 -0.039 RESID 42 (A): -2.056 0.490 ----- -0.274 -0.276 0.369 RESID 43 (E): -0.403 0.004 ----- 0.828 0.011 0.290 RESID 44 (K): -1.235 -0.003 ----- 0.338 -0.290 -0.502 RESID 45 (K): 0.223 -0.546 ----- -1.730 -1.807 -0.442 RESID 46 (F): -0.252 -0.232 ----- 0.037 -0.056 1.213 RESID 47 (K): 0.943 -0.066 ----- 0.292 0.215 -0.279 RESID 48 (E): -0.124 0.050 ----- -0.315 -0.079 -0.213 RESID 49 (V): 0.374 -0.323 ----- 0.041 -0.133 -0.190 RESID 50 (A): 0.177 0.226 ----- -0.297 -0.078 -0.035 RESID 51 (E): 1.678 -0.175 ----- -0.007 -0.069 -0.256 RESID 52 (A): -2.918 0.350 ----- -2.000 0.519 -0.082 RESID 53 (Y): -3.513 -0.340 ----- -0.638 1.168 -0.413 RESID 54 (E): 2.230 0.178 ----- 0.100 -0.153 0.590 RESID 55 (V): -4.409 -0.230 ----- -0.113 0.052 -1.118 RESID 56 (L): -7.131 -0.294 ----- -0.373 -0.310 0.192 RESID 57 (S): -2.907 -0.319 ----- -1.946 -0.735 0.360 RESID 58 (D): 4.866 0.061 ----- -0.659 0.773 -0.167 RESID 59 (K): -2.763 -0.132 ----- 0.309 0.119 -0.125 RESID 60 (H): -3.961 -0.303 ----- -0.438 -0.397 0.190 RESID 61 (K): 0.652 -0.042 ----- 1.145 0.948 -0.434 RESID 62 (R): 2.315 -0.258 ----- 1.041 -0.559 1.140 RESID 63 (E): -2.225 0.092 ----- -0.118 -0.528 -0.166 RESID 64 (I): -0.321 0.101 ----- 0.736 0.709 -0.205 RESID 65 (Y): 1.781 0.120 ----- -1.301 0.364 0.327 RESID 66 (D): 3.381 -0.056 ----- -1.070 -1.664 1.364 RESID 67 (R): -0.464 -0.164 ----- -0.889 1.059 -0.302 RESID 68 (Y): -5.388 0.252 ----- -1.281 2.395 0.208 RESID 69 (G): 1.785 ----- ----- -1.273 ----- 0.298 RESID 70 (R): -0.319 0.011 ----- 2.436 0.158 0.529 DATA CS_STAT_INFO N RMS: 2.945 ppm Count: 66 Average Difference: 0.254 +/- 2.956 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 70 Average Difference: 0.035 +/- 0.311 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: 1.199 ppm Count: 65 Average Difference: 0.402 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 64 Average Difference: -0.029 +/- 1.045 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 65 Average Difference: -0.060 +/- 0.607 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (S): N 115.996 115.996 113.356 2.640 RESID 3 (S): HA 4.428 4.428 3.519 0.909 RESID 3 (S): CA 56.636 56.636 58.714 -2.078 RESID 3 (S): CB 64.556 64.556 62.533 2.023 RESID 3 (S): H 8.840 8.840 7.536 1.304 RESID 4 (Y): N 119.562 119.562 118.061 1.501 RESID 4 (Y): HA 4.470 4.470 4.067 0.403 RESID 4 (Y): CA 57.964 57.964 61.196 -3.232 RESID 4 (Y): CB 37.204 37.204 37.400 -0.196 RESID 4 (Y): H 8.255 8.255 7.840 0.415 RESID 5 (Y): N 114.704 114.704 115.396 -0.692 RESID 5 (Y): HA 3.942 3.942 4.599 -0.657 RESID 5 (Y): CA 61.713 61.713 59.134 2.579 RESID 5 (Y): CB 36.983 36.983 36.852 0.131 RESID 5 (Y): H 7.137 7.137 7.530 -0.393 RESID 6 (E): N 119.884 119.884 118.121 1.763 RESID 6 (E): HA 4.260 4.260 4.242 0.018 RESID 6 (E): CA 58.479 58.479 58.329 0.150 RESID 6 (E): CB 29.656 29.656 29.823 -0.167 RESID 6 (E): H 7.622 7.622 7.388 0.234 RESID 7 (I): N 120.890 120.890 115.461 5.429 RESID 7 (I): HA 3.740 3.740 3.979 -0.239 RESID 7 (I): CA 63.886 63.886 63.350 0.536 RESID 7 (I): CB 38.026 38.026 38.011 0.015 RESID 7 (I): H 8.174 8.174 7.841 0.333 RESID 8 (L): N 115.091 115.091 119.577 -4.486 RESID 8 (L): HA 4.276 4.276 4.484 -0.208 RESID 8 (L): CA 54.662 54.662 55.849 -1.187 RESID 8 (L): CB 41.866 41.866 44.226 -2.360 RESID 8 (L): H 7.039 7.039 8.018 -0.979 RESID 9 (D): N 119.283 119.283 113.741 5.542 RESID 9 (D): HA 4.308 4.308 4.752 -0.444 RESID 9 (D): CA 54.315 54.315 54.266 0.049 RESID 9 (D): CB 39.506 39.506 41.529 -2.023 RESID 9 (D): H 7.997 7.997 8.293 -0.296 RESID 10 (V): N 111.344 111.344 115.630 -4.286 RESID 10 (V): HA 4.956 4.956 4.744 0.212 RESID 10 (V): CA 56.786 56.786 58.134 -1.348 RESID 10 (V): CB 33.666 33.666 33.885 -0.219 RESID 10 (V): H 8.115 8.115 7.646 0.469 RESID 11 (P): HA 3.718 3.718 5.090 -1.372 RESID 12 (R): N 118.354 118.354 118.451 -0.097 RESID 12 (R): HA 4.528 4.528 4.021 0.507 RESID 12 (R): CA 57.646 57.646 58.730 -1.084 RESID 12 (R): CB 29.246 29.246 29.769 -0.523 RESID 12 (R): H 8.291 8.291 8.730 -0.439 RESID 13 (S): N 107.420 107.420 113.576 -6.156 RESID 13 (S): HA 4.285 4.285 4.290 -0.005 RESID 13 (S): CA 56.468 56.468 59.058 -2.590 RESID 13 (S): CB 62.713 62.713 62.788 -0.075 RESID 13 (S): H 7.181 7.181 7.882 -0.701 RESID 14 (A): N 124.202 124.202 125.461 -1.259 RESID 14 (A): HA 4.326 4.326 4.449 -0.123 RESID 14 (A): CA 52.570 52.570 51.846 0.724 RESID 14 (A): CB 20.312 20.312 19.804 0.508 RESID 14 (A): H 7.631 7.631 7.433 0.198 RESID 15 (S): N 118.770 118.770 116.049 2.721 RESID 15 (S): HA 4.675 4.675 4.240 0.435 RESID 15 (S): CA 56.381 56.381 57.926 -1.545 RESID 15 (S): CB 65.323 65.323 64.251 1.071 RESID 15 (S): H 9.295 9.295 8.347 0.948 RESID 16 (A): N 122.893 122.893 130.453 -7.560 RESID 16 (A): HA 4.144 4.144 4.071 0.073 RESID 16 (A): CA 55.293 55.293 54.813 0.480 RESID 16 (A): CB 18.305 18.305 18.746 -0.441 RESID 16 (A): H 9.025 9.025 8.891 0.134 RESID 17 (D): N 118.305 118.305 117.772 0.533 RESID 17 (D): HA 4.505 4.505 4.386 0.119 RESID 17 (D): CA 57.169 57.169 58.135 -0.966 RESID 17 (D): CB 40.722 40.722 40.758 -0.036 RESID 17 (D): H 8.403 8.403 7.878 0.525 RESID 18 (D): N 121.474 121.474 120.980 0.494 RESID 18 (D): HA 4.409 4.409 4.471 -0.062 RESID 18 (D): CA 57.080 57.080 57.113 -0.033 RESID 18 (D): CB 40.199 40.199 40.949 -0.750 RESID 18 (D): H 8.062 8.062 7.780 0.282 RESID 19 (I): N 122.227 122.227 120.769 1.458 RESID 19 (I): HA 3.653 3.653 3.710 -0.057 RESID 19 (I): CA 65.189 65.189 65.017 0.172 RESID 19 (I): CB 37.809 37.809 38.010 -0.201 RESID 19 (I): H 8.181 8.181 8.203 -0.022 RESID 20 (K): N 120.936 120.936 120.301 0.635 RESID 20 (K): HA 4.201 4.201 3.925 0.276 RESID 20 (K): CA 60.395 60.395 59.929 0.466 RESID 20 (K): CB 32.439 32.439 32.281 0.158 RESID 20 (K): H 8.035 8.035 8.111 -0.076 RESID 21 (K): N 118.610 118.610 119.145 -0.535 RESID 21 (K): HA 3.967 3.967 4.017 -0.050 RESID 21 (K): CA 59.706 59.706 58.790 0.916 RESID 21 (K): CB 32.578 32.578 31.914 0.664 RESID 21 (K): H 8.204 8.204 7.961 0.243 RESID 22 (A): N 122.873 122.873 122.779 0.094 RESID 22 (A): HA 4.175 4.175 4.038 0.137 RESID 22 (A): CA 54.795 54.795 55.181 -0.386 RESID 22 (A): CB 19.802 19.802 18.252 1.550 RESID 22 (A): H 8.091 8.091 8.312 -0.221 RESID 23 (Y): N 118.422 118.422 119.884 -1.462 RESID 23 (Y): HA 3.949 3.949 4.018 -0.069 RESID 23 (Y): CA 60.450 60.450 61.357 -0.907 RESID 23 (Y): CB 38.541 38.541 37.879 0.662 RESID 23 (Y): H 8.527 8.527 8.496 0.031 RESID 24 (R): N 117.379 117.379 119.038 -1.659 RESID 24 (R): HA 3.462 3.462 3.260 0.202 RESID 24 (R): CA 58.922 58.922 59.630 -0.708 RESID 24 (R): CB 29.546 29.546 30.010 -0.464 RESID 24 (R): H 7.878 7.878 8.126 -0.247 RESID 25 (R): N 117.097 117.097 119.066 -1.969 RESID 25 (R): HA 4.046 4.046 3.991 0.055 RESID 25 (R): CA 59.385 59.385 59.007 0.378 RESID 25 (R): CB 30.432 30.432 29.651 0.781 RESID 25 (R): H 7.612 7.612 8.538 -0.926 RESID 26 (K): N 120.499 120.499 121.002 -0.503 RESID 26 (K): HA 4.207 4.207 3.950 0.257 RESID 26 (K): CA 57.162 57.162 58.598 -1.436 RESID 26 (K): CB 33.115 33.115 31.924 1.192 RESID 26 (K): H 8.460 8.460 8.008 0.452 RESID 27 (A): N 122.515 122.515 121.739 0.776 RESID 27 (A): HA 3.965 3.965 4.246 -0.281 RESID 27 (A): CA 54.642 54.642 54.727 -0.085 RESID 27 (A): CB 17.297 17.297 18.455 -1.158 RESID 27 (A): H 9.009 9.009 7.665 1.344 RESID 28 (L): N 116.108 116.108 117.398 -1.290 RESID 28 (L): HA 4.140 4.140 4.063 0.077 RESID 28 (L): CA 56.816 56.816 57.455 -0.639 RESID 28 (L): CB 41.855 41.855 41.882 -0.027 RESID 28 (L): H 7.149 7.149 7.928 -0.779 RESID 29 (Q): N 118.295 118.295 120.010 -1.715 RESID 29 (Q): HA 3.726 3.726 3.807 -0.081 RESID 29 (Q): CA 58.194 58.194 58.152 0.042 RESID 29 (Q): CB 28.132 28.132 28.200 -0.068 RESID 29 (Q): H 7.552 7.552 7.988 -0.436 RESID 30 (W): N 114.410 114.410 115.672 -1.262 RESID 30 (W): HA 5.111 5.111 4.730 0.381 RESID 30 (W): CA 55.313 55.313 55.439 -0.126 RESID 30 (W): CB 30.039 30.039 29.935 0.104 RESID 30 (W): H 7.713 7.713 7.135 0.578 RESID 31 (H): N 121.533 121.533 121.762 -0.229 RESID 31 (H): HA 3.966 3.966 4.655 -0.689 RESID 31 (H): CA 56.612 56.612 55.752 0.860 RESID 31 (H): CB 31.108 31.108 32.253 -1.145 RESID 31 (H): H 7.299 7.299 7.322 -0.023 RESID 32 (P): HA 4.092 4.092 4.118 -0.026 RESID 33 (D): N 120.057 120.057 118.609 1.448 RESID 33 (D): HA 4.471 4.471 4.399 0.072 RESID 33 (D): CA 56.534 56.534 55.808 0.726 RESID 33 (D): CB 39.831 39.831 39.588 0.243 RESID 33 (D): H 10.765 10.765 7.991 2.774 RESID 34 (K): N 116.570 116.570 118.578 -2.008 RESID 34 (K): HA 4.448 4.448 4.494 -0.046 RESID 34 (K): CA 54.078 54.078 55.218 -1.140 RESID 34 (K): CB 32.455 32.455 33.017 -0.562 RESID 34 (K): H 7.842 7.842 7.821 0.021 RESID 35 (N): N 118.970 118.970 119.270 -0.300 RESID 35 (N): HA 5.291 5.291 4.995 0.296 RESID 35 (N): CA 52.021 52.021 50.649 1.372 RESID 35 (N): CB 42.197 42.197 39.578 2.619 RESID 35 (N): H 7.588 7.588 7.434 0.154 RESID 36 (P): HA 4.351 4.351 4.645 -0.294 RESID 37 (D): N 116.874 116.874 115.335 1.539 RESID 37 (D): HA 4.777 4.777 4.679 0.098 RESID 37 (D): CA 54.037 54.037 55.067 -1.030 RESID 37 (D): CB 40.812 40.812 41.442 -0.630 RESID 37 (D): H 8.521 8.521 8.469 0.052 RESID 38 (N): N 120.484 120.484 119.236 1.248 RESID 38 (N): HA 5.108 5.108 5.010 0.098 RESID 38 (N): CA 51.780 51.780 53.057 -1.278 RESID 38 (N): CB 38.694 38.694 38.971 -0.277 RESID 38 (N): H 7.901 7.901 8.454 -0.553 RESID 39 (K): N 121.973 121.973 122.787 -0.814 RESID 39 (K): HA 4.019 4.019 4.342 -0.323 RESID 39 (K): CA 60.723 60.723 57.778 2.945 RESID 39 (K): CB 33.270 33.270 32.835 0.435 RESID 39 (K): H 8.362 8.362 8.475 -0.113 RESID 40 (E): N 119.447 119.447 121.795 -2.348 RESID 40 (E): HA 4.105 4.105 4.032 0.073 RESID 40 (E): CA 59.812 59.812 59.475 0.337 RESID 40 (E): CB 28.577 28.577 29.035 -0.458 RESID 40 (E): H 8.746 8.746 8.572 0.174 RESID 41 (F): N 121.498 121.498 115.645 5.853 RESID 41 (F): HA 4.171 4.171 4.363 -0.192 RESID 41 (F): CA 60.572 60.572 59.909 0.663 RESID 41 (F): CB 39.500 39.500 37.932 1.568 RESID 41 (F): H 8.273 8.273 8.133 0.140 RESID 42 (A): N 120.231 120.231 123.238 -3.007 RESID 42 (A): HA 4.111 4.111 3.408 0.703 RESID 42 (A): CA 55.076 55.076 54.705 0.371 RESID 42 (A): CB 18.116 18.116 18.138 -0.022 RESID 42 (A): H 8.238 8.238 7.426 0.812 RESID 43 (E): N 117.279 117.279 117.168 0.111 RESID 43 (E): HA 4.042 4.042 3.970 0.072 RESID 43 (E): CA 59.752 59.752 58.965 0.786 RESID 43 (E): CB 29.266 29.266 29.189 0.077 RESID 43 (E): H 8.523 8.523 8.444 0.079 RESID 44 (K): N 119.444 119.444 120.382 -0.938 RESID 44 (K): HA 3.951 3.951 4.149 -0.198 RESID 44 (K): CA 59.450 59.450 58.954 0.496 RESID 44 (K): CB 31.606 31.606 32.104 -0.498 RESID 44 (K): H 7.356 7.356 7.612 -0.256 RESID 45 (K): N 119.401 119.401 120.180 -0.779 RESID 45 (K): HA 3.600 3.600 4.131 -0.531 RESID 45 (K): CA 56.273 56.273 58.578 -2.305 RESID 45 (K): CB 29.382 29.382 31.927 -2.545 RESID 45 (K): H 7.584 7.584 8.220 -0.636 RESID 46 (F): N 121.408 121.408 121.009 0.399 RESID 46 (F): HA 3.931 3.931 4.290 -0.359 RESID 46 (F): CA 61.562 61.562 61.464 0.098 RESID 46 (F): CB 39.016 39.016 39.088 -0.072 RESID 46 (F): H 9.323 9.323 8.451 0.872 RESID 47 (K): N 119.512 119.512 120.021 -0.509 RESID 47 (K): HA 3.913 3.913 3.940 -0.027 RESID 47 (K): CA 59.350 59.350 59.314 0.036 RESID 47 (K): CB 31.885 31.885 32.125 -0.240 RESID 47 (K): H 8.147 8.147 8.052 0.095 RESID 48 (E): N 119.665 119.665 118.744 0.921 RESID 48 (E): HA 4.098 4.098 4.105 -0.007 RESID 48 (E): CA 58.993 58.993 58.935 0.058 RESID 48 (E): CB 29.588 29.588 29.269 0.319 RESID 48 (E): H 7.540 7.540 8.228 -0.688 RESID 49 (V): N 120.333 120.333 120.866 -0.533 RESID 49 (V): HA 3.466 3.466 3.787 -0.321 RESID 49 (V): CA 65.620 65.620 65.665 -0.045 RESID 49 (V): CB 31.791 31.791 31.705 0.086 RESID 49 (V): H 7.727 7.727 7.711 0.016 RESID 50 (A): N 122.082 122.082 121.617 0.465 RESID 50 (A): HA 3.941 3.941 3.957 -0.016 RESID 50 (A): CA 55.097 55.097 55.445 -0.348 RESID 50 (A): CB 17.874 17.874 18.034 -0.160 RESID 50 (A): H 8.070 8.070 7.741 0.329 RESID 51 (E): N 119.977 119.977 118.274 1.703 RESID 51 (E): HA 3.819 3.819 4.023 -0.204 RESID 51 (E): CA 58.691 58.691 58.792 -0.101 RESID 51 (E): CB 29.366 29.366 29.530 -0.164 RESID 51 (E): H 7.888 7.888 7.871 0.017 RESID 52 (A): N 119.318 119.318 122.025 -2.707 RESID 52 (A): HA 4.339 4.339 4.142 0.197 RESID 52 (A): CA 52.636 52.636 54.677 -2.041 RESID 52 (A): CB 18.830 18.830 18.396 0.434 RESID 52 (A): H 7.727 7.727 8.481 -0.754 RESID 53 (Y): N 116.011 116.011 120.084 -4.073 RESID 53 (Y): HA 3.698 3.698 4.088 -0.390 RESID 53 (Y): CA 60.445 60.445 60.983 -0.538 RESID 53 (Y): CB 39.394 39.394 38.317 1.077 RESID 53 (Y): H 8.245 8.245 8.595 -0.350 RESID 54 (E): N 122.173 122.173 119.591 2.582 RESID 54 (E): HA 3.343 3.343 3.249 0.094 RESID 54 (E): CA 59.048 59.048 58.778 0.270 RESID 54 (E): CB 28.953 28.953 28.748 0.205 RESID 54 (E): H 8.125 8.125 7.611 0.514 RESID 55 (V): N 115.105 115.105 119.117 -4.012 RESID 55 (V): HA 3.428 3.428 3.683 -0.255 RESID 55 (V): CA 65.227 65.227 65.466 -0.239 RESID 55 (V): CB 31.776 31.776 31.735 0.041 RESID 55 (V): H 6.790 6.790 7.625 -0.835 RESID 56 (L): N 111.133 111.133 118.029 -6.896 RESID 56 (L): HA 3.690 3.690 3.663 0.027 RESID 56 (L): CA 56.259 56.259 57.016 -0.757 RESID 56 (L): CB 41.662 41.662 40.795 0.867 RESID 56 (L): H 7.737 7.737 7.832 -0.095 RESID 57 (S): N 109.014 109.014 112.064 -3.050 RESID 57 (S): HA 3.960 3.960 4.281 -0.321 RESID 57 (S): CA 58.594 58.594 59.510 -0.916 RESID 57 (S): CB 63.191 63.191 63.632 -0.440 RESID 57 (S): H 7.808 7.808 7.766 0.042 RESID 58 (D): N 125.471 125.471 119.931 5.540 RESID 58 (D): HA 4.803 4.803 4.722 0.081 RESID 58 (D): CA 52.127 52.127 53.074 -0.947 RESID 58 (D): CB 43.474 43.474 43.198 0.276 RESID 58 (D): H 7.029 7.029 7.094 -0.065 RESID 59 (K): N 125.812 125.812 127.562 -1.750 RESID 59 (K): HA 3.864 3.864 3.968 -0.104 RESID 59 (K): CA 59.798 59.798 59.127 0.672 RESID 59 (K): CB 32.240 32.240 31.761 0.479 RESID 59 (K): H 8.731 8.731 8.869 -0.138 RESID 60 (H): N 116.930 116.930 120.138 -3.208 RESID 60 (H): HA 4.583 4.583 4.516 0.067 RESID 60 (H): CA 58.451 58.451 59.508 -1.057 RESID 60 (H): CB 29.173 29.173 29.895 -0.723 RESID 60 (H): H 8.066 8.066 7.899 0.167 RESID 61 (K): N 120.552 120.552 119.016 1.536 RESID 61 (K): HA 3.892 3.892 3.960 -0.068 RESID 61 (K): CA 59.853 59.853 59.075 0.778 RESID 61 (K): CB 32.850 32.850 31.694 1.156 RESID 61 (K): H 8.593 8.593 8.516 0.077 RESID 62 (R): N 120.957 120.957 119.261 1.696 RESID 62 (R): HA 3.710 3.710 4.111 -0.401 RESID 62 (R): CA 60.250 60.250 59.671 0.579 RESID 62 (R): CB 29.223 29.223 30.131 -0.908 RESID 62 (R): H 9.265 9.265 7.725 1.540 RESID 63 (E): N 117.661 117.661 119.970 -2.309 RESID 63 (E): HA 4.153 4.153 4.043 0.110 RESID 63 (E): CA 59.195 59.195 59.295 -0.100 RESID 63 (E): CB 28.901 28.901 29.317 -0.416 RESID 63 (E): H 7.562 7.562 7.815 -0.253 RESID 64 (I): N 119.447 119.447 120.044 -0.597 RESID 64 (I): HA 3.842 3.842 3.735 0.107 RESID 64 (I): CA 63.901 63.901 62.530 1.371 RESID 64 (I): CB 37.527 37.527 36.670 0.857 RESID 64 (I): H 7.597 7.597 8.016 -0.419 RESID 65 (Y): N 122.673 122.673 120.964 1.709 RESID 65 (Y): HA 4.122 4.122 4.038 0.084 RESID 65 (Y): CA 60.929 60.929 62.227 -1.298 RESID 65 (Y): CB 38.875 38.875 38.453 0.422 RESID 65 (Y): H 8.989 8.989 8.533 0.456 RESID 66 (D): N 121.011 121.011 118.771 2.240 RESID 66 (D): HA 4.348 4.348 4.337 0.011 RESID 66 (D): CA 56.559 56.559 57.483 -0.924 RESID 66 (D): CB 39.591 39.591 41.101 -1.510 RESID 66 (D): H 9.331 9.331 8.113 1.218 RESID 67 (R): N 117.684 117.684 117.591 0.093 RESID 67 (R): HA 4.085 4.085 4.186 -0.101 RESID 67 (R): CA 57.509 57.509 58.146 -0.637 RESID 67 (R): CB 31.558 31.558 30.307 1.251 RESID 67 (R): H 7.452 7.452 7.804 -0.352 RESID 68 (Y): N 115.660 115.660 120.637 -4.977 RESID 68 (Y): HA 4.770 4.770 4.508 0.262 RESID 68 (Y): CA 57.431 57.431 58.658 -1.227 RESID 68 (Y): CB 40.631 40.631 39.133 1.498 RESID 68 (Y): H 8.712 8.712 8.367 0.345 RESID 69 (G): N 109.947 109.947 108.945 1.002 RESID 69 (G): CA 44.628 44.628 46.545 -1.917 RESID 69 (G): H 8.311 8.311 7.866 0.445 RESID 70 (R): N 120.184 120.184 119.884 0.300 RESID 70 (R): HA 4.168 4.168 4.220 -0.052 RESID 70 (R): CA 58.824 58.824 56.502 2.322 RESID 70 (R): CB 30.187 30.187 29.491 0.696 RESID 70 (R): H 8.756 8.756 8.259 0.497 N HA C CA CB H RESID 4 (Y): 1.501 0.403 ----- -3.232 -0.196 0.415 RESID 5 (Y): -0.692 -0.657 ----- 2.579 0.131 -0.393 RESID 6 (E): 1.763 0.018 ----- 0.150 -0.167 0.234 RESID 7 (I): 5.429 -0.239 ----- 0.536 0.015 0.333 RESID 8 (L): -4.486 -0.208 ----- -1.187 -2.360 -0.979 RESID 9 (D): 5.542 -0.444 ----- 0.049 -2.023 -0.296 RESID 10 (V): -4.286 0.212 ----- -1.348 -0.219 0.469 RESID 11 (P): ----- -1.372 ----- ----- ----- ----- RESID 12 (R): -0.097 0.507 ----- -1.084 -0.523 -0.439 RESID 13 (S): -6.156 -0.005 ----- -2.590 -0.075 -0.701 RESID 14 (A): -1.259 -0.123 ----- 0.724 0.508 0.198 RESID 15 (S): 2.721 0.435 ----- -1.545 1.071 0.948 RESID 16 (A): -7.560 0.073 ----- 0.480 -0.441 0.134 RESID 17 (D): 0.533 0.119 ----- -0.966 -0.036 0.525 RESID 18 (D): 0.494 -0.062 ----- -0.033 -0.750 0.282 RESID 19 (I): 1.458 -0.057 ----- 0.172 -0.201 -0.022 RESID 20 (K): 0.635 0.276 ----- 0.466 0.158 -0.076 RESID 21 (K): -0.535 -0.050 ----- 0.916 0.664 0.243 RESID 22 (A): 0.094 0.137 ----- -0.386 1.550 -0.221 RESID 23 (Y): -1.462 -0.069 ----- -0.907 0.662 0.031 RESID 24 (R): -1.659 0.202 ----- -0.708 -0.464 -0.247 RESID 25 (R): -1.969 0.055 ----- 0.378 0.781 -0.926 RESID 26 (K): -0.503 0.257 ----- -1.436 1.192 0.452 RESID 27 (A): 0.776 -0.281 ----- -0.085 -1.158 1.344 RESID 28 (L): -1.290 0.077 ----- -0.639 -0.027 -0.779 RESID 29 (Q): -1.715 -0.081 ----- 0.042 -0.068 -0.436 RESID 30 (W): -1.262 0.381 ----- -0.126 0.104 0.578 RESID 31 (H): -0.229 -0.689 ----- 0.860 -1.145 -0.023 RESID 32 (P): ----- -0.026 ----- ----- ----- ----- RESID 33 (D): 1.448 0.072 ----- 0.726 0.243 2.774 RESID 34 (K): -2.008 -0.046 ----- -1.140 -0.562 0.021 RESID 35 (N): -0.300 0.296 ----- 1.372 2.619 0.154 RESID 36 (P): ----- -0.294 ----- ----- ----- ----- RESID 37 (D): 1.539 0.098 ----- -1.030 -0.630 0.052 RESID 38 (N): 1.248 0.098 ----- -1.278 -0.277 -0.553 RESID 39 (K): -0.814 -0.323 ----- 2.945 0.435 -0.113 RESID 40 (E): -2.348 0.073 ----- 0.337 -0.458 0.174 RESID 41 (F): 5.853 -0.192 ----- 0.663 1.568 0.140 RESID 42 (A): -3.007 0.703 ----- 0.371 -0.022 0.812 RESID 43 (E): 0.111 0.072 ----- 0.786 0.077 0.079 RESID 44 (K): -0.938 -0.198 ----- 0.496 -0.498 -0.256 RESID 45 (K): -0.779 -0.531 ----- -2.305 -2.545 -0.636 RESID 46 (F): 0.399 -0.359 ----- 0.098 -0.072 0.872 RESID 47 (K): -0.509 -0.027 ----- 0.036 -0.240 0.095 RESID 48 (E): 0.921 -0.007 ----- 0.058 0.319 -0.688 RESID 49 (V): -0.533 -0.321 ----- -0.045 0.086 0.016 RESID 50 (A): 0.465 -0.016 ----- -0.348 -0.160 0.329 RESID 51 (E): 1.703 -0.204 ----- -0.101 -0.164 0.017 RESID 52 (A): -2.707 0.197 ----- -2.041 0.434 -0.754 RESID 53 (Y): -4.073 -0.390 ----- -0.538 1.077 -0.350 RESID 54 (E): 2.582 0.094 ----- 0.270 0.205 0.514 RESID 55 (V): -4.012 -0.255 ----- -0.239 0.041 -0.835 RESID 56 (L): -6.896 0.027 ----- -0.757 0.867 -0.095 RESID 57 (S): -3.050 -0.321 ----- -0.916 -0.440 0.042 RESID 58 (D): 5.540 0.081 ----- -0.947 0.276 -0.065 RESID 59 (K): -1.750 -0.104 ----- 0.672 0.479 -0.138 RESID 60 (H): -3.208 0.067 ----- -1.057 -0.723 0.167 RESID 61 (K): 1.536 -0.068 ----- 0.778 1.156 0.077 RESID 62 (R): 1.696 -0.401 ----- 0.579 -0.908 1.540 RESID 63 (E): -2.309 0.110 ----- -0.100 -0.416 -0.253 RESID 64 (I): -0.597 0.107 ----- 1.371 0.857 -0.419 RESID 65 (Y): 1.709 0.084 ----- -1.298 0.422 0.456 RESID 66 (D): 2.240 0.011 ----- -0.924 -1.510 1.218 RESID 67 (R): 0.093 -0.101 ----- -0.637 1.251 -0.352 RESID 68 (Y): -4.977 0.262 ----- -1.227 1.498 0.345 RESID 69 (G): 1.002 ----- ----- -1.917 ----- 0.445 RESID 70 (R): 0.300 -0.052 ----- 2.322 0.696 0.497 DATA CS_STAT_INFO N RMS: 3.096 ppm Count: 66 Average Difference: 0.215 +/- 3.112 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 70 Average Difference: 0.015 +/- 0.335 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: 1.175 ppm Count: 65 Average Difference: 0.246 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 64 Average Difference: -0.062 +/- 0.933 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 65 Average Difference: -0.112 +/- 0.639 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (S): N 115.996 115.996 112.290 3.706 RESID 3 (S): HA 4.428 4.428 4.115 0.313 RESID 3 (S): CA 56.636 56.636 59.159 -2.523 RESID 3 (S): CB 64.556 64.556 61.715 2.841 RESID 3 (S): H 8.840 8.840 8.764 0.076 RESID 4 (Y): N 119.562 119.562 121.276 -1.714 RESID 4 (Y): HA 4.470 4.470 4.183 0.287 RESID 4 (Y): CA 57.964 57.964 61.047 -3.083 RESID 4 (Y): CB 37.204 37.204 37.721 -0.517 RESID 4 (Y): H 8.255 8.255 8.500 -0.245 RESID 5 (Y): N 114.704 114.704 116.024 -1.320 RESID 5 (Y): HA 3.942 3.942 4.222 -0.280 RESID 5 (Y): CA 61.713 61.713 58.691 3.022 RESID 5 (Y): CB 36.983 36.983 36.784 0.199 RESID 5 (Y): H 7.137 7.137 8.197 -1.060 RESID 6 (E): N 119.884 119.884 118.041 1.843 RESID 6 (E): HA 4.260 4.260 3.830 0.430 RESID 6 (E): CA 58.479 58.479 58.029 0.450 RESID 6 (E): CB 29.656 29.656 29.388 0.268 RESID 6 (E): H 7.622 7.622 6.744 0.878 RESID 7 (I): N 120.890 120.890 114.953 5.937 RESID 7 (I): HA 3.740 3.740 3.845 -0.105 RESID 7 (I): CA 63.886 63.886 63.977 -0.091 RESID 7 (I): CB 38.026 38.026 38.123 -0.097 RESID 7 (I): H 8.174 8.174 7.827 0.347 RESID 8 (L): N 115.091 115.091 118.098 -3.007 RESID 8 (L): HA 4.276 4.276 4.250 0.026 RESID 8 (L): CA 54.662 54.662 56.561 -1.899 RESID 8 (L): CB 41.866 41.866 43.088 -1.222 RESID 8 (L): H 7.039 7.039 7.346 -0.307 RESID 9 (D): N 119.283 119.283 113.576 5.707 RESID 9 (D): HA 4.308 4.308 4.615 -0.307 RESID 9 (D): CA 54.315 54.315 54.364 -0.049 RESID 9 (D): CB 39.506 39.506 42.774 -3.268 RESID 9 (D): H 7.997 7.997 8.185 -0.188 RESID 10 (V): N 111.344 111.344 115.536 -4.192 RESID 10 (V): HA 4.956 4.956 4.739 0.217 RESID 10 (V): CA 56.786 56.786 58.037 -1.251 RESID 10 (V): CB 33.666 33.666 33.655 0.011 RESID 10 (V): H 8.115 8.115 7.831 0.284 RESID 11 (P): HA 3.718 3.718 4.677 -0.959 RESID 12 (R): N 118.354 118.354 118.739 -0.385 RESID 12 (R): HA 4.528 4.528 4.542 -0.014 RESID 12 (R): CA 57.646 57.646 58.805 -1.159 RESID 12 (R): CB 29.246 29.246 30.078 -0.832 RESID 12 (R): H 8.291 8.291 8.708 -0.417 RESID 13 (S): N 107.420 107.420 112.849 -5.429 RESID 13 (S): HA 4.285 4.285 4.448 -0.163 RESID 13 (S): CA 56.468 56.468 58.578 -2.110 RESID 13 (S): CB 62.713 62.713 63.058 -0.345 RESID 13 (S): H 7.181 7.181 7.781 -0.600 RESID 14 (A): N 124.202 124.202 126.161 -1.959 RESID 14 (A): HA 4.326 4.326 4.476 -0.150 RESID 14 (A): CA 52.570 52.570 52.248 0.322 RESID 14 (A): CB 20.312 20.312 19.775 0.537 RESID 14 (A): H 7.631 7.631 7.794 -0.163 RESID 15 (S): N 118.770 118.770 117.878 0.892 RESID 15 (S): HA 4.675 4.675 4.448 0.227 RESID 15 (S): CA 56.381 56.381 56.871 -0.490 RESID 15 (S): CB 65.323 65.323 64.418 0.904 RESID 15 (S): H 9.295 9.295 8.450 0.845 RESID 16 (A): N 122.893 122.893 125.570 -2.677 RESID 16 (A): HA 4.144 4.144 4.092 0.052 RESID 16 (A): CA 55.293 55.293 55.474 -0.181 RESID 16 (A): CB 18.305 18.305 18.797 -0.492 RESID 16 (A): H 9.025 9.025 8.834 0.191 RESID 17 (D): N 118.305 118.305 117.526 0.779 RESID 17 (D): HA 4.505 4.505 4.439 0.066 RESID 17 (D): CA 57.169 57.169 57.859 -0.690 RESID 17 (D): CB 40.722 40.722 40.734 -0.012 RESID 17 (D): H 8.403 8.403 8.632 -0.229 RESID 18 (D): N 121.474 121.474 120.973 0.501 RESID 18 (D): HA 4.409 4.409 4.497 -0.088 RESID 18 (D): CA 57.080 57.080 57.162 -0.082 RESID 18 (D): CB 40.199 40.199 40.970 -0.771 RESID 18 (D): H 8.062 8.062 7.752 0.310 RESID 19 (I): N 122.227 122.227 120.926 1.301 RESID 19 (I): HA 3.653 3.653 3.784 -0.131 RESID 19 (I): CA 65.189 65.189 65.066 0.123 RESID 19 (I): CB 37.809 37.809 38.102 -0.293 RESID 19 (I): H 8.181 8.181 8.159 0.022 RESID 20 (K): N 120.936 120.936 120.632 0.304 RESID 20 (K): HA 4.201 4.201 3.942 0.259 RESID 20 (K): CA 60.395 60.395 60.121 0.274 RESID 20 (K): CB 32.439 32.439 32.370 0.069 RESID 20 (K): H 8.035 8.035 8.278 -0.243 RESID 21 (K): N 118.610 118.610 118.404 0.206 RESID 21 (K): HA 3.967 3.967 4.113 -0.146 RESID 21 (K): CA 59.706 59.706 58.350 1.356 RESID 21 (K): CB 32.578 32.578 31.875 0.703 RESID 21 (K): H 8.204 8.204 7.947 0.257 RESID 22 (A): N 122.873 122.873 123.299 -0.426 RESID 22 (A): HA 4.175 4.175 4.056 0.119 RESID 22 (A): CA 54.795 54.795 55.173 -0.378 RESID 22 (A): CB 19.802 19.802 18.180 1.622 RESID 22 (A): H 8.091 8.091 8.249 -0.158 RESID 23 (Y): N 118.422 118.422 119.928 -1.506 RESID 23 (Y): HA 3.949 3.949 4.013 -0.064 RESID 23 (Y): CA 60.450 60.450 61.329 -0.879 RESID 23 (Y): CB 38.541 38.541 37.987 0.554 RESID 23 (Y): H 8.527 8.527 8.435 0.092 RESID 24 (R): N 117.379 117.379 119.167 -1.788 RESID 24 (R): HA 3.462 3.462 3.514 -0.052 RESID 24 (R): CA 58.922 58.922 59.849 -0.927 RESID 24 (R): CB 29.546 29.546 30.147 -0.601 RESID 24 (R): H 7.878 7.878 7.903 -0.025 RESID 25 (R): N 117.097 117.097 119.021 -1.924 RESID 25 (R): HA 4.046 4.046 3.970 0.076 RESID 25 (R): CA 59.385 59.385 59.145 0.240 RESID 25 (R): CB 30.432 30.432 29.591 0.841 RESID 25 (R): H 7.612 7.612 8.688 -1.076 RESID 26 (K): N 120.499 120.499 120.444 0.055 RESID 26 (K): HA 4.207 4.207 3.990 0.217 RESID 26 (K): CA 57.162 57.162 58.903 -1.741 RESID 26 (K): CB 33.115 33.115 32.532 0.583 RESID 26 (K): H 8.460 8.460 7.718 0.742 RESID 27 (A): N 122.515 122.515 122.309 0.206 RESID 27 (A): HA 3.965 3.965 4.130 -0.165 RESID 27 (A): CA 54.642 54.642 54.719 -0.077 RESID 27 (A): CB 17.297 17.297 18.230 -0.933 RESID 27 (A): H 9.009 9.009 7.867 1.142 RESID 28 (L): N 116.108 116.108 119.412 -3.304 RESID 28 (L): HA 4.140 4.140 3.763 0.377 RESID 28 (L): CA 56.816 56.816 57.263 -0.447 RESID 28 (L): CB 41.855 41.855 41.420 0.435 RESID 28 (L): H 7.149 7.149 8.269 -1.120 RESID 29 (Q): N 118.295 118.295 119.312 -1.017 RESID 29 (Q): HA 3.726 3.726 3.893 -0.167 RESID 29 (Q): CA 58.194 58.194 57.921 0.273 RESID 29 (Q): CB 28.132 28.132 28.191 -0.059 RESID 29 (Q): H 7.552 7.552 7.713 -0.161 RESID 30 (W): N 114.410 114.410 116.969 -2.559 RESID 30 (W): HA 5.111 5.111 4.721 0.390 RESID 30 (W): CA 55.313 55.313 55.854 -0.541 RESID 30 (W): CB 30.039 30.039 30.077 -0.038 RESID 30 (W): H 7.713 7.713 7.054 0.659 RESID 31 (H): N 121.533 121.533 119.885 1.648 RESID 31 (H): HA 3.966 3.966 4.726 -0.760 RESID 31 (H): CA 56.612 56.612 54.272 2.340 RESID 31 (H): CB 31.108 31.108 30.862 0.246 RESID 31 (H): H 7.299 7.299 7.411 -0.112 RESID 32 (P): HA 4.092 4.092 4.440 -0.348 RESID 33 (D): N 120.057 120.057 116.720 3.337 RESID 33 (D): HA 4.471 4.471 4.423 0.048 RESID 33 (D): CA 56.534 56.534 56.473 0.061 RESID 33 (D): CB 39.831 39.831 40.968 -1.137 RESID 33 (D): H 10.765 10.765 8.412 2.353 RESID 34 (K): N 116.570 116.570 117.674 -1.104 RESID 34 (K): HA 4.448 4.448 4.368 0.080 RESID 34 (K): CA 54.078 54.078 56.148 -2.070 RESID 34 (K): CB 32.455 32.455 34.238 -1.783 RESID 34 (K): H 7.842 7.842 7.823 0.019 RESID 35 (N): N 118.970 118.970 119.305 -0.335 RESID 35 (N): HA 5.291 5.291 5.147 0.144 RESID 35 (N): CA 52.021 52.021 50.018 2.003 RESID 35 (N): CB 42.197 42.197 40.592 1.605 RESID 35 (N): H 7.588 7.588 8.359 -0.771 RESID 36 (P): HA 4.351 4.351 4.483 -0.132 RESID 37 (D): N 116.874 116.874 114.454 2.420 RESID 37 (D): HA 4.777 4.777 4.556 0.221 RESID 37 (D): CA 54.037 54.037 54.413 -0.376 RESID 37 (D): CB 40.812 40.812 41.011 -0.200 RESID 37 (D): H 8.521 8.521 8.393 0.128 RESID 38 (N): N 120.484 120.484 118.500 1.984 RESID 38 (N): HA 5.108 5.108 4.715 0.393 RESID 38 (N): CA 51.780 51.780 52.877 -1.097 RESID 38 (N): CB 38.694 38.694 38.247 0.447 RESID 38 (N): H 7.901 7.901 8.187 -0.286 RESID 39 (K): N 121.973 121.973 125.413 -3.440 RESID 39 (K): HA 4.019 4.019 4.379 -0.360 RESID 39 (K): CA 60.723 60.723 57.142 3.581 RESID 39 (K): CB 33.270 33.270 32.605 0.665 RESID 39 (K): H 8.362 8.362 8.409 -0.047 RESID 40 (E): N 119.447 119.447 121.327 -1.880 RESID 40 (E): HA 4.105 4.105 3.996 0.109 RESID 40 (E): CA 59.812 59.812 59.626 0.186 RESID 40 (E): CB 28.577 28.577 29.242 -0.665 RESID 40 (E): H 8.746 8.746 7.987 0.759 RESID 41 (F): N 121.498 121.498 117.505 3.993 RESID 41 (F): HA 4.171 4.171 4.276 -0.105 RESID 41 (F): CA 60.572 60.572 59.973 0.599 RESID 41 (F): CB 39.500 39.500 38.081 1.419 RESID 41 (F): H 8.273 8.273 7.832 0.441 RESID 42 (A): N 120.231 120.231 122.137 -1.906 RESID 42 (A): HA 4.111 4.111 3.877 0.234 RESID 42 (A): CA 55.076 55.076 55.302 -0.226 RESID 42 (A): CB 18.116 18.116 18.339 -0.223 RESID 42 (A): H 8.238 8.238 7.957 0.281 RESID 43 (E): N 117.279 117.279 117.253 0.026 RESID 43 (E): HA 4.042 4.042 4.073 -0.031 RESID 43 (E): CA 59.752 59.752 58.930 0.822 RESID 43 (E): CB 29.266 29.266 29.151 0.115 RESID 43 (E): H 8.523 8.523 8.686 -0.163 RESID 44 (K): N 119.444 119.444 120.265 -0.821 RESID 44 (K): HA 3.951 3.951 4.084 -0.133 RESID 44 (K): CA 59.450 59.450 58.818 0.632 RESID 44 (K): CB 31.606 31.606 32.025 -0.419 RESID 44 (K): H 7.356 7.356 7.786 -0.430 RESID 45 (K): N 119.401 119.401 118.926 0.475 RESID 45 (K): HA 3.600 3.600 4.035 -0.435 RESID 45 (K): CA 56.273 56.273 58.262 -1.989 RESID 45 (K): CB 29.382 29.382 31.546 -2.164 RESID 45 (K): H 7.584 7.584 8.063 -0.479 RESID 46 (F): N 121.408 121.408 122.039 -0.631 RESID 46 (F): HA 3.931 3.931 4.235 -0.304 RESID 46 (F): CA 61.562 61.562 61.491 0.071 RESID 46 (F): CB 39.016 39.016 39.084 -0.069 RESID 46 (F): H 9.323 9.323 8.128 1.195 RESID 47 (K): N 119.512 119.512 119.185 0.327 RESID 47 (K): HA 3.913 3.913 3.898 0.015 RESID 47 (K): CA 59.350 59.350 60.008 -0.658 RESID 47 (K): CB 31.885 31.885 32.228 -0.344 RESID 47 (K): H 8.147 8.147 8.551 -0.404 RESID 48 (E): N 119.665 119.665 119.503 0.162 RESID 48 (E): HA 4.098 4.098 4.066 0.032 RESID 48 (E): CA 58.993 58.993 59.272 -0.279 RESID 48 (E): CB 29.588 29.588 29.474 0.114 RESID 48 (E): H 7.540 7.540 8.120 -0.580 RESID 49 (V): N 120.333 120.333 119.964 0.369 RESID 49 (V): HA 3.466 3.466 3.792 -0.326 RESID 49 (V): CA 65.620 65.620 65.528 0.092 RESID 49 (V): CB 31.791 31.791 31.697 0.094 RESID 49 (V): H 7.727 7.727 7.969 -0.242 RESID 50 (A): N 122.082 122.082 122.131 -0.049 RESID 50 (A): HA 3.941 3.941 3.756 0.185 RESID 50 (A): CA 55.097 55.097 55.418 -0.321 RESID 50 (A): CB 17.874 17.874 17.870 0.004 RESID 50 (A): H 8.070 8.070 8.132 -0.062 RESID 51 (E): N 119.977 119.977 117.785 2.192 RESID 51 (E): HA 3.819 3.819 4.004 -0.185 RESID 51 (E): CA 58.691 58.691 58.813 -0.122 RESID 51 (E): CB 29.366 29.366 29.401 -0.035 RESID 51 (E): H 7.888 7.888 7.995 -0.107 RESID 52 (A): N 119.318 119.318 122.106 -2.788 RESID 52 (A): HA 4.339 4.339 4.017 0.322 RESID 52 (A): CA 52.636 52.636 54.540 -1.904 RESID 52 (A): CB 18.830 18.830 18.334 0.496 RESID 52 (A): H 7.727 7.727 7.683 0.044 RESID 53 (Y): N 116.011 116.011 119.990 -3.979 RESID 53 (Y): HA 3.698 3.698 4.088 -0.390 RESID 53 (Y): CA 60.445 60.445 61.136 -0.691 RESID 53 (Y): CB 39.394 39.394 38.669 0.725 RESID 53 (Y): H 8.245 8.245 8.902 -0.657 RESID 54 (E): N 122.173 122.173 119.699 2.474 RESID 54 (E): HA 3.343 3.343 3.618 -0.275 RESID 54 (E): CA 59.048 59.048 58.700 0.347 RESID 54 (E): CB 28.953 28.953 28.601 0.352 RESID 54 (E): H 8.125 8.125 7.700 0.425 RESID 55 (V): N 115.105 115.105 119.030 -3.925 RESID 55 (V): HA 3.428 3.428 3.709 -0.281 RESID 55 (V): CA 65.227 65.227 65.289 -0.062 RESID 55 (V): CB 31.776 31.776 31.673 0.103 RESID 55 (V): H 6.790 6.790 7.527 -0.737 RESID 56 (L): N 111.133 111.133 119.416 -8.283 RESID 56 (L): HA 3.690 3.690 4.054 -0.364 RESID 56 (L): CA 56.259 56.259 56.374 -0.115 RESID 56 (L): CB 41.662 41.662 40.337 1.325 RESID 56 (L): H 7.737 7.737 7.557 0.180 RESID 57 (S): N 109.014 109.014 111.830 -2.816 RESID 57 (S): HA 3.960 3.960 4.064 -0.104 RESID 57 (S): CA 58.594 58.594 59.484 -0.890 RESID 57 (S): CB 63.191 63.191 62.982 0.209 RESID 57 (S): H 7.808 7.808 7.328 0.480 RESID 58 (D): N 125.471 125.471 120.557 4.914 RESID 58 (D): HA 4.803 4.803 4.685 0.118 RESID 58 (D): CA 52.127 52.127 53.020 -0.894 RESID 58 (D): CB 43.474 43.474 42.909 0.565 RESID 58 (D): H 7.029 7.029 7.292 -0.263 RESID 59 (K): N 125.812 125.812 128.232 -2.420 RESID 59 (K): HA 3.864 3.864 3.944 -0.080 RESID 59 (K): CA 59.798 59.798 59.751 0.047 RESID 59 (K): CB 32.240 32.240 31.787 0.454 RESID 59 (K): H 8.731 8.731 8.815 -0.084 RESID 60 (H): N 116.930 116.930 120.834 -3.904 RESID 60 (H): HA 4.583 4.583 4.740 -0.157 RESID 60 (H): CA 58.451 58.451 58.905 -0.454 RESID 60 (H): CB 29.173 29.173 29.593 -0.420 RESID 60 (H): H 8.066 8.066 7.770 0.296 RESID 61 (K): N 120.552 120.552 119.859 0.693 RESID 61 (K): HA 3.892 3.892 3.903 -0.011 RESID 61 (K): CA 59.853 59.853 58.737 1.116 RESID 61 (K): CB 32.850 32.850 31.976 0.874 RESID 61 (K): H 8.593 8.593 8.857 -0.264 RESID 62 (R): N 120.957 120.957 118.504 2.453 RESID 62 (R): HA 3.710 3.710 3.950 -0.240 RESID 62 (R): CA 60.250 60.250 59.959 0.291 RESID 62 (R): CB 29.223 29.223 30.139 -0.916 RESID 62 (R): H 9.265 9.265 8.229 1.036 RESID 63 (E): N 117.661 117.661 119.602 -1.941 RESID 63 (E): HA 4.153 4.153 4.130 0.023 RESID 63 (E): CA 59.195 59.195 59.097 0.098 RESID 63 (E): CB 28.901 28.901 29.177 -0.277 RESID 63 (E): H 7.562 7.562 7.666 -0.104 RESID 64 (I): N 119.447 119.447 121.149 -1.702 RESID 64 (I): HA 3.842 3.842 3.711 0.131 RESID 64 (I): CA 63.901 63.901 63.345 0.556 RESID 64 (I): CB 37.527 37.527 36.351 1.176 RESID 64 (I): H 7.597 7.597 7.740 -0.143 RESID 65 (Y): N 122.673 122.673 121.119 1.554 RESID 65 (Y): HA 4.122 4.122 3.977 0.145 RESID 65 (Y): CA 60.929 60.929 62.016 -1.087 RESID 65 (Y): CB 38.875 38.875 38.229 0.646 RESID 65 (Y): H 8.989 8.989 8.563 0.426 RESID 66 (D): N 121.011 121.011 117.500 3.511 RESID 66 (D): HA 4.348 4.348 4.171 0.177 RESID 66 (D): CA 56.559 56.559 56.844 -0.285 RESID 66 (D): CB 39.591 39.591 41.370 -1.778 RESID 66 (D): H 9.331 9.331 7.705 1.626 RESID 67 (R): N 117.684 117.684 118.358 -0.674 RESID 67 (R): HA 4.085 4.085 4.224 -0.139 RESID 67 (R): CA 57.509 57.509 58.212 -0.703 RESID 67 (R): CB 31.558 31.558 30.510 1.048 RESID 67 (R): H 7.452 7.452 8.082 -0.630 RESID 68 (Y): N 115.660 115.660 120.395 -4.735 RESID 68 (Y): HA 4.770 4.770 4.596 0.174 RESID 68 (Y): CA 57.431 57.431 58.773 -1.342 RESID 68 (Y): CB 40.631 40.631 39.593 1.038 RESID 68 (Y): H 8.712 8.712 8.428 0.284 RESID 69 (G): N 109.947 109.947 108.220 1.727 RESID 69 (G): CA 44.628 44.628 46.524 -1.896 RESID 69 (G): H 8.311 8.311 7.844 0.467 RESID 70 (R): N 120.184 120.184 119.382 0.802 RESID 70 (R): HA 4.168 4.168 4.135 0.033 RESID 70 (R): CA 58.824 58.824 56.365 2.459 RESID 70 (R): CB 30.187 30.187 29.750 0.437 RESID 70 (R): H 8.756 8.756 8.201 0.555 N HA C CA CB H RESID 4 (Y): -1.714 0.287 ----- -3.083 -0.517 -0.245 RESID 5 (Y): -1.320 -0.280 ----- 3.022 0.199 -1.060 RESID 6 (E): 1.843 0.430 ----- 0.450 0.268 0.878 RESID 7 (I): 5.937 -0.105 ----- -0.091 -0.097 0.347 RESID 8 (L): -3.007 0.026 ----- -1.899 -1.222 -0.307 RESID 9 (D): 5.707 -0.307 ----- -0.049 -3.268 -0.188 RESID 10 (V): -4.192 0.217 ----- -1.251 0.011 0.284 RESID 11 (P): ----- -0.959 ----- ----- ----- ----- RESID 12 (R): -0.385 -0.014 ----- -1.159 -0.832 -0.417 RESID 13 (S): -5.429 -0.163 ----- -2.110 -0.345 -0.600 RESID 14 (A): -1.959 -0.150 ----- 0.322 0.537 -0.163 RESID 15 (S): 0.892 0.227 ----- -0.490 0.904 0.845 RESID 16 (A): -2.677 0.052 ----- -0.181 -0.492 0.191 RESID 17 (D): 0.779 0.066 ----- -0.690 -0.012 -0.229 RESID 18 (D): 0.501 -0.088 ----- -0.082 -0.771 0.310 RESID 19 (I): 1.301 -0.131 ----- 0.123 -0.293 0.022 RESID 20 (K): 0.304 0.259 ----- 0.274 0.069 -0.243 RESID 21 (K): 0.206 -0.146 ----- 1.356 0.703 0.257 RESID 22 (A): -0.426 0.119 ----- -0.378 1.622 -0.158 RESID 23 (Y): -1.506 -0.064 ----- -0.879 0.554 0.092 RESID 24 (R): -1.788 -0.052 ----- -0.927 -0.601 -0.025 RESID 25 (R): -1.924 0.076 ----- 0.240 0.841 -1.076 RESID 26 (K): 0.055 0.217 ----- -1.741 0.583 0.742 RESID 27 (A): 0.206 -0.165 ----- -0.077 -0.933 1.142 RESID 28 (L): -3.304 0.377 ----- -0.447 0.435 -1.120 RESID 29 (Q): -1.017 -0.167 ----- 0.273 -0.059 -0.161 RESID 30 (W): -2.559 0.390 ----- -0.541 -0.038 0.659 RESID 31 (H): 1.648 -0.760 ----- 2.340 0.246 -0.112 RESID 32 (P): ----- -0.348 ----- ----- ----- ----- RESID 33 (D): 3.337 0.048 ----- 0.061 -1.137 2.353 RESID 34 (K): -1.104 0.080 ----- -2.070 -1.783 0.019 RESID 35 (N): -0.335 0.144 ----- 2.003 1.605 -0.771 RESID 36 (P): ----- -0.132 ----- ----- ----- ----- RESID 37 (D): 2.420 0.221 ----- -0.376 -0.200 0.128 RESID 38 (N): 1.984 0.393 ----- -1.097 0.447 -0.286 RESID 39 (K): -3.440 -0.360 ----- 3.581 0.665 -0.047 RESID 40 (E): -1.880 0.109 ----- 0.186 -0.665 0.759 RESID 41 (F): 3.993 -0.105 ----- 0.599 1.419 0.441 RESID 42 (A): -1.906 0.234 ----- -0.226 -0.223 0.281 RESID 43 (E): 0.026 -0.031 ----- 0.822 0.115 -0.163 RESID 44 (K): -0.821 -0.133 ----- 0.632 -0.419 -0.430 RESID 45 (K): 0.475 -0.435 ----- -1.989 -2.164 -0.479 RESID 46 (F): -0.631 -0.304 ----- 0.071 -0.069 1.195 RESID 47 (K): 0.327 0.015 ----- -0.658 -0.344 -0.404 RESID 48 (E): 0.162 0.032 ----- -0.279 0.114 -0.580 RESID 49 (V): 0.369 -0.326 ----- 0.092 0.094 -0.242 RESID 50 (A): -0.049 0.185 ----- -0.321 0.004 -0.062 RESID 51 (E): 2.192 -0.185 ----- -0.122 -0.035 -0.107 RESID 52 (A): -2.788 0.322 ----- -1.904 0.496 0.044 RESID 53 (Y): -3.979 -0.390 ----- -0.691 0.725 -0.657 RESID 54 (E): 2.474 -0.275 ----- 0.347 0.352 0.425 RESID 55 (V): -3.925 -0.281 ----- -0.062 0.103 -0.737 RESID 56 (L): -8.283 -0.364 ----- -0.115 1.325 0.180 RESID 57 (S): -2.816 -0.104 ----- -0.890 0.209 0.480 RESID 58 (D): 4.914 0.118 ----- -0.894 0.565 -0.263 RESID 59 (K): -2.420 -0.080 ----- 0.047 0.454 -0.084 RESID 60 (H): -3.904 -0.157 ----- -0.454 -0.420 0.296 RESID 61 (K): 0.693 -0.011 ----- 1.116 0.874 -0.264 RESID 62 (R): 2.453 -0.240 ----- 0.291 -0.916 1.036 RESID 63 (E): -1.941 0.023 ----- 0.098 -0.277 -0.104 RESID 64 (I): -1.702 0.131 ----- 0.556 1.176 -0.143 RESID 65 (Y): 1.554 0.145 ----- -1.087 0.646 0.426 RESID 66 (D): 3.511 0.177 ----- -0.285 -1.778 1.626 RESID 67 (R): -0.674 -0.139 ----- -0.703 1.048 -0.630 RESID 68 (Y): -4.735 0.174 ----- -1.342 1.038 0.284 RESID 69 (G): 1.727 ----- ----- -1.896 ----- 0.467 RESID 70 (R): 0.802 0.033 ----- 2.459 0.437 0.555 DATA CS_STAT_INFO N RMS: 3.097 ppm Count: 66 Average Difference: 0.174 +/- 3.116 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 70 Average Difference: 0.026 +/- 0.265 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: 1.236 ppm Count: 65 Average Difference: 0.226 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 0.945 ppm Count: 64 Average Difference: -0.060 +/- 0.950 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 65 Average Difference: -0.066 +/- 0.618 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (S): N 115.996 115.996 120.508 -4.512 RESID 3 (S): HA 4.428 4.428 3.115 1.313 RESID 3 (S): CA 56.636 56.636 58.256 -1.620 RESID 3 (S): CB 64.556 64.556 61.931 2.625 RESID 3 (S): H 8.840 8.840 7.985 0.855 RESID 4 (Y): N 119.562 119.562 121.675 -2.113 RESID 4 (Y): HA 4.470 4.470 4.069 0.401 RESID 4 (Y): CA 57.964 57.964 60.986 -3.022 RESID 4 (Y): CB 37.204 37.204 37.388 -0.184 RESID 4 (Y): H 8.255 8.255 7.603 0.652 RESID 5 (Y): N 114.704 114.704 115.790 -1.086 RESID 5 (Y): HA 3.942 3.942 4.625 -0.683 RESID 5 (Y): CA 61.713 61.713 58.420 3.293 RESID 5 (Y): CB 36.983 36.983 36.969 0.014 RESID 5 (Y): H 7.137 7.137 7.279 -0.142 RESID 6 (E): N 119.884 119.884 117.783 2.101 RESID 6 (E): HA 4.260 4.260 4.220 0.040 RESID 6 (E): CA 58.479 58.479 58.144 0.335 RESID 6 (E): CB 29.656 29.656 30.020 -0.364 RESID 6 (E): H 7.622 7.622 7.361 0.261 RESID 7 (I): N 120.890 120.890 115.941 4.949 RESID 7 (I): HA 3.740 3.740 3.997 -0.257 RESID 7 (I): CA 63.886 63.886 63.330 0.556 RESID 7 (I): CB 38.026 38.026 38.116 -0.090 RESID 7 (I): H 8.174 8.174 7.323 0.851 RESID 8 (L): N 115.091 115.091 119.083 -3.992 RESID 8 (L): HA 4.276 4.276 4.497 -0.221 RESID 8 (L): CA 54.662 54.662 57.623 -2.961 RESID 8 (L): CB 41.866 41.866 44.030 -2.164 RESID 8 (L): H 7.039 7.039 8.084 -1.045 RESID 9 (D): N 119.283 119.283 114.333 4.950 RESID 9 (D): HA 4.308 4.308 4.719 -0.411 RESID 9 (D): CA 54.315 54.315 54.962 -0.647 RESID 9 (D): CB 39.506 39.506 42.608 -3.102 RESID 9 (D): H 7.997 7.997 8.517 -0.520 RESID 10 (V): N 111.344 111.344 114.414 -3.070 RESID 10 (V): HA 4.956 4.956 4.755 0.201 RESID 10 (V): CA 56.786 56.786 58.204 -1.418 RESID 10 (V): CB 33.666 33.666 33.837 -0.171 RESID 10 (V): H 8.115 8.115 7.659 0.456 RESID 11 (P): HA 3.718 3.718 5.072 -1.354 RESID 12 (R): N 118.354 118.354 121.457 -3.103 RESID 12 (R): HA 4.528 4.528 4.033 0.495 RESID 12 (R): CA 57.646 57.646 58.963 -1.317 RESID 12 (R): CB 29.246 29.246 29.385 -0.139 RESID 12 (R): H 8.291 8.291 9.054 -0.763 RESID 13 (S): N 107.420 107.420 113.659 -6.239 RESID 13 (S): HA 4.285 4.285 4.394 -0.109 RESID 13 (S): CA 56.468 56.468 58.534 -2.066 RESID 13 (S): CB 62.713 62.713 63.030 -0.317 RESID 13 (S): H 7.181 7.181 7.873 -0.692 RESID 14 (A): N 124.202 124.202 125.548 -1.346 RESID 14 (A): HA 4.326 4.326 4.387 -0.061 RESID 14 (A): CA 52.570 52.570 51.839 0.731 RESID 14 (A): CB 20.312 20.312 19.870 0.442 RESID 14 (A): H 7.631 7.631 7.516 0.115 RESID 15 (S): N 118.770 118.770 116.716 2.054 RESID 15 (S): HA 4.675 4.675 4.296 0.379 RESID 15 (S): CA 56.381 56.381 57.531 -1.150 RESID 15 (S): CB 65.323 65.323 64.186 1.137 RESID 15 (S): H 9.295 9.295 8.456 0.839 RESID 16 (A): N 122.893 122.893 127.018 -4.125 RESID 16 (A): HA 4.144 4.144 4.084 0.060 RESID 16 (A): CA 55.293 55.293 55.318 -0.025 RESID 16 (A): CB 18.305 18.305 18.749 -0.444 RESID 16 (A): H 9.025 9.025 8.805 0.220 RESID 17 (D): N 118.305 118.305 117.381 0.924 RESID 17 (D): HA 4.505 4.505 4.407 0.098 RESID 17 (D): CA 57.169 57.169 56.971 0.198 RESID 17 (D): CB 40.722 40.722 40.892 -0.170 RESID 17 (D): H 8.403 8.403 8.531 -0.128 RESID 18 (D): N 121.474 121.474 120.652 0.822 RESID 18 (D): HA 4.409 4.409 4.393 0.016 RESID 18 (D): CA 57.080 57.080 57.907 -0.827 RESID 18 (D): CB 40.199 40.199 40.682 -0.483 RESID 18 (D): H 8.062 8.062 7.861 0.201 RESID 19 (I): N 122.227 122.227 120.221 2.006 RESID 19 (I): HA 3.653 3.653 3.716 -0.063 RESID 19 (I): CA 65.189 65.189 65.257 -0.068 RESID 19 (I): CB 37.809 37.809 38.000 -0.191 RESID 19 (I): H 8.181 8.181 7.693 0.488 RESID 20 (K): N 120.936 120.936 120.278 0.658 RESID 20 (K): HA 4.201 4.201 3.805 0.396 RESID 20 (K): CA 60.395 60.395 59.883 0.512 RESID 20 (K): CB 32.439 32.439 32.263 0.176 RESID 20 (K): H 8.035 8.035 7.821 0.214 RESID 21 (K): N 118.610 118.610 118.916 -0.306 RESID 21 (K): HA 3.967 3.967 4.071 -0.104 RESID 21 (K): CA 59.706 59.706 58.499 1.207 RESID 21 (K): CB 32.578 32.578 31.924 0.653 RESID 21 (K): H 8.204 8.204 8.389 -0.185 RESID 22 (A): N 122.873 122.873 123.521 -0.648 RESID 22 (A): HA 4.175 4.175 4.062 0.113 RESID 22 (A): CA 54.795 54.795 55.157 -0.362 RESID 22 (A): CB 19.802 19.802 18.278 1.524 RESID 22 (A): H 8.091 8.091 8.480 -0.389 RESID 23 (Y): N 118.422 118.422 119.754 -1.332 RESID 23 (Y): HA 3.949 3.949 4.022 -0.073 RESID 23 (Y): CA 60.450 60.450 61.133 -0.683 RESID 23 (Y): CB 38.541 38.541 37.938 0.603 RESID 23 (Y): H 8.527 8.527 8.097 0.430 RESID 24 (R): N 117.379 117.379 118.091 -0.712 RESID 24 (R): HA 3.462 3.462 3.332 0.130 RESID 24 (R): CA 58.922 58.922 59.471 -0.549 RESID 24 (R): CB 29.546 29.546 29.869 -0.323 RESID 24 (R): H 7.878 7.878 7.769 0.109 RESID 25 (R): N 117.097 117.097 120.365 -3.268 RESID 25 (R): HA 4.046 4.046 3.942 0.104 RESID 25 (R): CA 59.385 59.385 59.493 -0.109 RESID 25 (R): CB 30.432 30.432 30.067 0.365 RESID 25 (R): H 7.612 7.612 8.374 -0.762 RESID 26 (K): N 120.499 120.499 119.282 1.217 RESID 26 (K): HA 4.207 4.207 3.956 0.251 RESID 26 (K): CA 57.162 57.162 59.231 -2.069 RESID 26 (K): CB 33.115 33.115 32.469 0.646 RESID 26 (K): H 8.460 8.460 7.984 0.475 RESID 27 (A): N 122.515 122.515 122.201 0.314 RESID 27 (A): HA 3.965 3.965 4.256 -0.291 RESID 27 (A): CA 54.642 54.642 55.093 -0.451 RESID 27 (A): CB 17.297 17.297 18.461 -1.164 RESID 27 (A): H 9.009 9.009 8.051 0.958 RESID 28 (L): N 116.108 116.108 116.914 -0.806 RESID 28 (L): HA 4.140 4.140 4.014 0.126 RESID 28 (L): CA 56.816 56.816 57.357 -0.541 RESID 28 (L): CB 41.855 41.855 41.232 0.623 RESID 28 (L): H 7.149 7.149 7.716 -0.567 RESID 29 (Q): N 118.295 118.295 118.549 -0.254 RESID 29 (Q): HA 3.726 3.726 3.813 -0.087 RESID 29 (Q): CA 58.194 58.194 58.251 -0.057 RESID 29 (Q): CB 28.132 28.132 28.202 -0.070 RESID 29 (Q): H 7.552 7.552 7.681 -0.129 RESID 30 (W): N 114.410 114.410 115.273 -0.863 RESID 30 (W): HA 5.111 5.111 4.658 0.453 RESID 30 (W): CA 55.313 55.313 55.590 -0.277 RESID 30 (W): CB 30.039 30.039 29.927 0.112 RESID 30 (W): H 7.713 7.713 7.230 0.483 RESID 31 (H): N 121.533 121.533 121.781 -0.248 RESID 31 (H): HA 3.966 3.966 4.623 -0.657 RESID 31 (H): CA 56.612 56.612 56.468 0.144 RESID 31 (H): CB 31.108 31.108 32.125 -1.017 RESID 31 (H): H 7.299 7.299 7.303 -0.004 RESID 32 (P): HA 4.092 4.092 4.128 -0.036 RESID 33 (D): N 120.057 120.057 116.436 3.621 RESID 33 (D): HA 4.471 4.471 4.399 0.072 RESID 33 (D): CA 56.534 56.534 55.620 0.914 RESID 33 (D): CB 39.831 39.831 39.909 -0.078 RESID 33 (D): H 10.765 10.765 8.308 2.457 RESID 34 (K): N 116.570 116.570 119.021 -2.451 RESID 34 (K): HA 4.448 4.448 4.382 0.066 RESID 34 (K): CA 54.078 54.078 55.756 -1.678 RESID 34 (K): CB 32.455 32.455 32.953 -0.497 RESID 34 (K): H 7.842 7.842 7.858 -0.016 RESID 35 (N): N 118.970 118.970 118.646 0.324 RESID 35 (N): HA 5.291 5.291 4.970 0.321 RESID 35 (N): CA 52.021 52.021 50.629 1.392 RESID 35 (N): CB 42.197 42.197 39.489 2.708 RESID 35 (N): H 7.588 7.588 7.237 0.351 RESID 36 (P): HA 4.351 4.351 4.568 -0.217 RESID 37 (D): N 116.874 116.874 115.303 1.571 RESID 37 (D): HA 4.777 4.777 4.654 0.123 RESID 37 (D): CA 54.037 54.037 54.830 -0.793 RESID 37 (D): CB 40.812 40.812 41.497 -0.685 RESID 37 (D): H 8.521 8.521 8.500 0.021 RESID 38 (N): N 120.484 120.484 119.252 1.232 RESID 38 (N): HA 5.108 5.108 4.915 0.193 RESID 38 (N): CA 51.780 51.780 52.835 -1.055 RESID 38 (N): CB 38.694 38.694 38.601 0.093 RESID 38 (N): H 7.901 7.901 8.237 -0.336 RESID 39 (K): N 121.973 121.973 122.997 -1.024 RESID 39 (K): HA 4.019 4.019 4.285 -0.266 RESID 39 (K): CA 60.723 60.723 57.366 3.357 RESID 39 (K): CB 33.270 33.270 32.904 0.366 RESID 39 (K): H 8.362 8.362 8.451 -0.089 RESID 40 (E): N 119.447 119.447 121.626 -2.179 RESID 40 (E): HA 4.105 4.105 3.988 0.117 RESID 40 (E): CA 59.812 59.812 59.955 -0.143 RESID 40 (E): CB 28.577 28.577 29.153 -0.576 RESID 40 (E): H 8.746 8.746 8.579 0.167 RESID 41 (F): N 121.498 121.498 114.879 6.619 RESID 41 (F): HA 4.171 4.171 4.354 -0.183 RESID 41 (F): CA 60.572 60.572 59.913 0.659 RESID 41 (F): CB 39.500 39.500 37.954 1.546 RESID 41 (F): H 8.273 8.273 8.042 0.231 RESID 42 (A): N 120.231 120.231 123.346 -3.115 RESID 42 (A): HA 4.111 4.111 3.499 0.612 RESID 42 (A): CA 55.076 55.076 54.743 0.333 RESID 42 (A): CB 18.116 18.116 18.159 -0.043 RESID 42 (A): H 8.238 8.238 7.382 0.856 RESID 43 (E): N 117.279 117.279 117.219 0.060 RESID 43 (E): HA 4.042 4.042 3.970 0.072 RESID 43 (E): CA 59.752 59.752 58.897 0.855 RESID 43 (E): CB 29.266 29.266 29.152 0.114 RESID 43 (E): H 8.523 8.523 8.573 -0.050 RESID 44 (K): N 119.444 119.444 120.575 -1.131 RESID 44 (K): HA 3.951 3.951 4.068 -0.117 RESID 44 (K): CA 59.450 59.450 59.176 0.274 RESID 44 (K): CB 31.606 31.606 32.057 -0.451 RESID 44 (K): H 7.356 7.356 7.710 -0.354 RESID 45 (K): N 119.401 119.401 119.396 0.005 RESID 45 (K): HA 3.600 3.600 4.091 -0.491 RESID 45 (K): CA 56.273 56.273 58.558 -2.285 RESID 45 (K): CB 29.382 29.382 31.906 -2.524 RESID 45 (K): H 7.584 7.584 8.156 -0.572 RESID 46 (F): N 121.408 121.408 121.363 0.045 RESID 46 (F): HA 3.931 3.931 4.241 -0.310 RESID 46 (F): CA 61.562 61.562 61.783 -0.221 RESID 46 (F): CB 39.016 39.016 39.063 -0.047 RESID 46 (F): H 9.323 9.323 8.524 0.799 RESID 47 (K): N 119.512 119.512 119.542 -0.030 RESID 47 (K): HA 3.913 3.913 4.025 -0.112 RESID 47 (K): CA 59.350 59.350 59.169 0.181 RESID 47 (K): CB 31.885 31.885 31.984 -0.099 RESID 47 (K): H 8.147 8.147 8.303 -0.156 RESID 48 (E): N 119.665 119.665 119.126 0.539 RESID 48 (E): HA 4.098 4.098 4.070 0.028 RESID 48 (E): CA 58.993 58.993 59.302 -0.309 RESID 48 (E): CB 29.588 29.588 29.497 0.091 RESID 48 (E): H 7.540 7.540 7.903 -0.363 RESID 49 (V): N 120.333 120.333 120.333 0.000 RESID 49 (V): HA 3.466 3.466 3.867 -0.401 RESID 49 (V): CA 65.620 65.620 65.399 0.221 RESID 49 (V): CB 31.791 31.791 31.826 -0.035 RESID 49 (V): H 7.727 7.727 8.170 -0.443 RESID 50 (A): N 122.082 122.082 122.053 0.029 RESID 50 (A): HA 3.941 3.941 3.769 0.172 RESID 50 (A): CA 55.097 55.097 55.447 -0.350 RESID 50 (A): CB 17.874 17.874 18.010 -0.136 RESID 50 (A): H 8.070 8.070 7.959 0.111 RESID 51 (E): N 119.977 119.977 117.905 2.072 RESID 51 (E): HA 3.819 3.819 3.986 -0.167 RESID 51 (E): CA 58.691 58.691 58.811 -0.120 RESID 51 (E): CB 29.366 29.366 29.418 -0.052 RESID 51 (E): H 7.888 7.888 8.230 -0.342 RESID 52 (A): N 119.318 119.318 122.262 -2.944 RESID 52 (A): HA 4.339 4.339 4.023 0.316 RESID 52 (A): CA 52.636 52.636 54.639 -2.002 RESID 52 (A): CB 18.830 18.830 18.350 0.480 RESID 52 (A): H 7.727 7.727 7.795 -0.068 RESID 53 (Y): N 116.011 116.011 119.268 -3.257 RESID 53 (Y): HA 3.698 3.698 4.140 -0.442 RESID 53 (Y): CA 60.445 60.445 60.878 -0.433 RESID 53 (Y): CB 39.394 39.394 38.389 1.006 RESID 53 (Y): H 8.245 8.245 8.691 -0.446 RESID 54 (E): N 122.173 122.173 120.210 1.963 RESID 54 (E): HA 3.343 3.343 3.175 0.168 RESID 54 (E): CA 59.048 59.048 58.930 0.118 RESID 54 (E): CB 28.953 28.953 28.999 -0.046 RESID 54 (E): H 8.125 8.125 7.533 0.592 RESID 55 (V): N 115.105 115.105 119.341 -4.236 RESID 55 (V): HA 3.428 3.428 3.696 -0.268 RESID 55 (V): CA 65.227 65.227 65.028 0.199 RESID 55 (V): CB 31.776 31.776 31.801 -0.025 RESID 55 (V): H 6.790 6.790 7.682 -0.892 RESID 56 (L): N 111.133 111.133 119.976 -8.843 RESID 56 (L): HA 3.690 3.690 3.836 -0.146 RESID 56 (L): CA 56.259 56.259 57.209 -0.950 RESID 56 (L): CB 41.662 41.662 41.574 0.088 RESID 56 (L): H 7.737 7.737 7.585 0.152 RESID 57 (S): N 109.014 109.014 111.916 -2.902 RESID 57 (S): HA 3.960 3.960 4.325 -0.365 RESID 57 (S): CA 58.594 58.594 60.799 -2.205 RESID 57 (S): CB 63.191 63.191 63.475 -0.284 RESID 57 (S): H 7.808 7.808 7.742 0.066 RESID 58 (D): N 125.471 125.471 120.027 5.444 RESID 58 (D): HA 4.803 4.803 4.795 0.008 RESID 58 (D): CA 52.127 52.127 52.901 -0.774 RESID 58 (D): CB 43.474 43.474 43.124 0.350 RESID 58 (D): H 7.029 7.029 7.344 -0.315 RESID 59 (K): N 125.812 125.812 125.250 0.562 RESID 59 (K): HA 3.864 3.864 3.966 -0.102 RESID 59 (K): CA 59.798 59.798 59.367 0.431 RESID 59 (K): CB 32.240 32.240 32.193 0.047 RESID 59 (K): H 8.731 8.731 8.815 -0.084 RESID 60 (H): N 116.930 116.930 117.707 -0.777 RESID 60 (H): HA 4.583 4.583 4.343 0.240 RESID 60 (H): CA 58.451 58.451 60.055 -1.604 RESID 60 (H): CB 29.173 29.173 29.518 -0.345 RESID 60 (H): H 8.066 8.066 7.761 0.305 RESID 61 (K): N 120.552 120.552 119.516 1.036 RESID 61 (K): HA 3.892 3.892 4.117 -0.225 RESID 61 (K): CA 59.853 59.853 58.522 1.331 RESID 61 (K): CB 32.850 32.850 31.742 1.108 RESID 61 (K): H 8.593 8.593 8.108 0.485 RESID 62 (R): N 120.957 120.957 119.168 1.789 RESID 62 (R): HA 3.710 3.710 4.014 -0.304 RESID 62 (R): CA 60.250 60.250 59.815 0.435 RESID 62 (R): CB 29.223 29.223 30.156 -0.933 RESID 62 (R): H 9.265 9.265 7.861 1.404 RESID 63 (E): N 117.661 117.661 119.120 -1.459 RESID 63 (E): HA 4.153 4.153 4.199 -0.046 RESID 63 (E): CA 59.195 59.195 58.958 0.237 RESID 63 (E): CB 28.901 28.901 29.238 -0.337 RESID 63 (E): H 7.562 7.562 7.661 -0.099 RESID 64 (I): N 119.447 119.447 121.073 -1.626 RESID 64 (I): HA 3.842 3.842 3.864 -0.022 RESID 64 (I): CA 63.901 63.901 63.221 0.680 RESID 64 (I): CB 37.527 37.527 36.644 0.883 RESID 64 (I): H 7.597 7.597 8.199 -0.602 RESID 65 (Y): N 122.673 122.673 121.394 1.279 RESID 65 (Y): HA 4.122 4.122 4.064 0.058 RESID 65 (Y): CA 60.929 60.929 61.863 -0.934 RESID 65 (Y): CB 38.875 38.875 38.180 0.695 RESID 65 (Y): H 8.989 8.989 8.512 0.477 RESID 66 (D): N 121.011 121.011 118.471 2.540 RESID 66 (D): HA 4.348 4.348 4.184 0.164 RESID 66 (D): CA 56.559 56.559 57.896 -1.337 RESID 66 (D): CB 39.591 39.591 41.101 -1.510 RESID 66 (D): H 9.331 9.331 7.827 1.504 RESID 67 (R): N 117.684 117.684 118.130 -0.446 RESID 67 (R): HA 4.085 4.085 4.166 -0.081 RESID 67 (R): CA 57.509 57.509 58.710 -1.201 RESID 67 (R): CB 31.558 31.558 30.337 1.221 RESID 67 (R): H 7.452 7.452 7.775 -0.323 RESID 68 (Y): N 115.660 115.660 120.426 -4.766 RESID 68 (Y): HA 4.770 4.770 4.564 0.206 RESID 68 (Y): CA 57.431 57.431 58.529 -1.098 RESID 68 (Y): CB 40.631 40.631 39.053 1.578 RESID 68 (Y): H 8.712 8.712 8.601 0.111 RESID 69 (G): N 109.947 109.947 108.880 1.067 RESID 69 (G): CA 44.628 44.628 46.042 -1.414 RESID 69 (G): H 8.311 8.311 7.719 0.592 RESID 70 (R): N 120.184 120.184 118.867 1.317 RESID 70 (R): HA 4.168 4.168 4.057 0.111 RESID 70 (R): CA 58.824 58.824 56.288 2.536 RESID 70 (R): CB 30.187 30.187 29.452 0.735 RESID 70 (R): H 8.756 8.756 7.950 0.806 N HA C CA CB H RESID 4 (Y): -2.113 0.401 ----- -3.022 -0.184 0.652 RESID 5 (Y): -1.086 -0.683 ----- 3.293 0.014 -0.142 RESID 6 (E): 2.101 0.040 ----- 0.335 -0.364 0.261 RESID 7 (I): 4.949 -0.257 ----- 0.556 -0.090 0.851 RESID 8 (L): -3.992 -0.221 ----- -2.961 -2.164 -1.045 RESID 9 (D): 4.950 -0.411 ----- -0.647 -3.102 -0.520 RESID 10 (V): -3.070 0.201 ----- -1.418 -0.171 0.456 RESID 11 (P): ----- -1.354 ----- ----- ----- ----- RESID 12 (R): -3.103 0.495 ----- -1.317 -0.139 -0.763 RESID 13 (S): -6.239 -0.109 ----- -2.066 -0.317 -0.692 RESID 14 (A): -1.346 -0.061 ----- 0.731 0.442 0.115 RESID 15 (S): 2.054 0.379 ----- -1.150 1.137 0.839 RESID 16 (A): -4.125 0.060 ----- -0.025 -0.444 0.220 RESID 17 (D): 0.924 0.098 ----- 0.198 -0.170 -0.128 RESID 18 (D): 0.822 0.016 ----- -0.827 -0.483 0.201 RESID 19 (I): 2.006 -0.063 ----- -0.068 -0.191 0.488 RESID 20 (K): 0.658 0.396 ----- 0.512 0.176 0.214 RESID 21 (K): -0.306 -0.104 ----- 1.207 0.653 -0.185 RESID 22 (A): -0.648 0.113 ----- -0.362 1.524 -0.389 RESID 23 (Y): -1.332 -0.073 ----- -0.683 0.603 0.430 RESID 24 (R): -0.712 0.130 ----- -0.549 -0.323 0.109 RESID 25 (R): -3.268 0.104 ----- -0.109 0.365 -0.762 RESID 26 (K): 1.217 0.251 ----- -2.069 0.646 0.475 RESID 27 (A): 0.314 -0.291 ----- -0.451 -1.164 0.958 RESID 28 (L): -0.806 0.126 ----- -0.541 0.623 -0.567 RESID 29 (Q): -0.254 -0.087 ----- -0.057 -0.070 -0.129 RESID 30 (W): -0.863 0.453 ----- -0.277 0.112 0.483 RESID 31 (H): -0.248 -0.657 ----- 0.144 -1.017 -0.004 RESID 32 (P): ----- -0.036 ----- ----- ----- ----- RESID 33 (D): 3.621 0.072 ----- 0.914 -0.078 2.457 RESID 34 (K): -2.451 0.066 ----- -1.678 -0.497 -0.016 RESID 35 (N): 0.324 0.321 ----- 1.392 2.708 0.351 RESID 36 (P): ----- -0.217 ----- ----- ----- ----- RESID 37 (D): 1.571 0.123 ----- -0.793 -0.685 0.021 RESID 38 (N): 1.232 0.193 ----- -1.055 0.093 -0.336 RESID 39 (K): -1.024 -0.266 ----- 3.357 0.366 -0.089 RESID 40 (E): -2.179 0.117 ----- -0.143 -0.576 0.167 RESID 41 (F): 6.619 -0.183 ----- 0.659 1.546 0.231 RESID 42 (A): -3.115 0.612 ----- 0.333 -0.043 0.856 RESID 43 (E): 0.060 0.072 ----- 0.855 0.114 -0.050 RESID 44 (K): -1.131 -0.117 ----- 0.274 -0.451 -0.354 RESID 45 (K): 0.005 -0.491 ----- -2.285 -2.524 -0.572 RESID 46 (F): 0.045 -0.310 ----- -0.221 -0.047 0.799 RESID 47 (K): -0.030 -0.112 ----- 0.181 -0.099 -0.156 RESID 48 (E): 0.539 0.028 ----- -0.309 0.091 -0.363 RESID 49 (V): 0.000 -0.401 ----- 0.221 -0.035 -0.443 RESID 50 (A): 0.029 0.172 ----- -0.350 -0.136 0.111 RESID 51 (E): 2.072 -0.167 ----- -0.120 -0.052 -0.342 RESID 52 (A): -2.944 0.316 ----- -2.002 0.480 -0.068 RESID 53 (Y): -3.257 -0.442 ----- -0.433 1.006 -0.446 RESID 54 (E): 1.963 0.168 ----- 0.118 -0.046 0.592 RESID 55 (V): -4.236 -0.268 ----- 0.199 -0.025 -0.892 RESID 56 (L): -8.843 -0.146 ----- -0.950 0.088 0.152 RESID 57 (S): -2.902 -0.365 ----- -2.205 -0.284 0.066 RESID 58 (D): 5.444 0.008 ----- -0.774 0.350 -0.315 RESID 59 (K): 0.562 -0.102 ----- 0.431 0.047 -0.084 RESID 60 (H): -0.777 0.240 ----- -1.604 -0.345 0.305 RESID 61 (K): 1.036 -0.225 ----- 1.331 1.108 0.485 RESID 62 (R): 1.789 -0.304 ----- 0.435 -0.933 1.404 RESID 63 (E): -1.459 -0.046 ----- 0.237 -0.337 -0.099 RESID 64 (I): -1.626 -0.022 ----- 0.680 0.883 -0.602 RESID 65 (Y): 1.279 0.058 ----- -0.934 0.695 0.477 RESID 66 (D): 2.540 0.164 ----- -1.337 -1.510 1.504 RESID 67 (R): -0.446 -0.081 ----- -1.201 1.221 -0.323 RESID 68 (Y): -4.766 0.206 ----- -1.098 1.578 0.111 RESID 69 (G): 1.067 ----- ----- -1.414 ----- 0.592 RESID 70 (R): 1.317 0.111 ----- 2.536 0.735 0.806 DATA CS_STAT_INFO N RMS: 3.080 ppm Count: 66 Average Difference: 0.218 +/- 3.096 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 70 Average Difference: 0.008 +/- 0.349 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: 1.274 ppm Count: 65 Average Difference: 0.308 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 0.964 ppm Count: 64 Average Difference: -0.046 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 65 Average Difference: -0.126 +/- 0.610 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (S): N 115.996 115.996 119.877 -3.881 RESID 3 (S): HA 4.428 4.428 3.951 0.477 RESID 3 (S): CA 56.636 56.636 57.793 -1.157 RESID 3 (S): CB 64.556 64.556 62.351 2.205 RESID 3 (S): H 8.840 8.840 8.724 0.116 RESID 4 (Y): N 119.562 119.562 123.922 -4.360 RESID 4 (Y): HA 4.470 4.470 4.120 0.350 RESID 4 (Y): CA 57.964 57.964 59.753 -1.789 RESID 4 (Y): CB 37.204 37.204 38.267 -1.063 RESID 4 (Y): H 8.255 8.255 7.319 0.936 RESID 5 (Y): N 114.704 114.704 115.741 -1.037 RESID 5 (Y): HA 3.942 3.942 4.532 -0.590 RESID 5 (Y): CA 61.713 61.713 59.001 2.712 RESID 5 (Y): CB 36.983 36.983 37.236 -0.253 RESID 5 (Y): H 7.137 7.137 7.566 -0.429 RESID 6 (E): N 119.884 119.884 118.747 1.137 RESID 6 (E): HA 4.260 4.260 4.093 0.167 RESID 6 (E): CA 58.479 58.479 58.524 -0.045 RESID 6 (E): CB 29.656 29.656 29.295 0.361 RESID 6 (E): H 7.622 7.622 7.477 0.145 RESID 7 (I): N 120.890 120.890 116.296 4.594 RESID 7 (I): HA 3.740 3.740 3.905 -0.165 RESID 7 (I): CA 63.886 63.886 63.942 -0.056 RESID 7 (I): CB 38.026 38.026 37.962 0.064 RESID 7 (I): H 8.174 8.174 8.243 -0.069 RESID 8 (L): N 115.091 115.091 119.250 -4.159 RESID 8 (L): HA 4.276 4.276 4.419 -0.143 RESID 8 (L): CA 54.662 54.662 57.267 -2.605 RESID 8 (L): CB 41.866 41.866 43.994 -2.128 RESID 8 (L): H 7.039 7.039 8.052 -1.013 RESID 9 (D): N 119.283 119.283 113.181 6.102 RESID 9 (D): HA 4.308 4.308 4.715 -0.407 RESID 9 (D): CA 54.315 54.315 54.529 -0.214 RESID 9 (D): CB 39.506 39.506 42.790 -3.284 RESID 9 (D): H 7.997 7.997 7.981 0.016 RESID 10 (V): N 111.344 111.344 116.125 -4.781 RESID 10 (V): HA 4.956 4.956 4.661 0.295 RESID 10 (V): CA 56.786 56.786 57.950 -1.164 RESID 10 (V): CB 33.666 33.666 32.660 1.006 RESID 10 (V): H 8.115 8.115 7.864 0.251 RESID 11 (P): HA 3.718 3.718 4.792 -1.074 RESID 12 (R): N 118.354 118.354 117.631 0.723 RESID 12 (R): HA 4.528 4.528 4.149 0.379 RESID 12 (R): CA 57.646 57.646 58.074 -0.428 RESID 12 (R): CB 29.246 29.246 29.820 -0.574 RESID 12 (R): H 8.291 8.291 8.654 -0.363 RESID 13 (S): N 107.420 107.420 113.491 -6.071 RESID 13 (S): HA 4.285 4.285 4.387 -0.102 RESID 13 (S): CA 56.468 56.468 59.225 -2.757 RESID 13 (S): CB 62.713 62.713 63.086 -0.373 RESID 13 (S): H 7.181 7.181 7.875 -0.694 RESID 14 (A): N 124.202 124.202 124.719 -0.517 RESID 14 (A): HA 4.326 4.326 4.347 -0.021 RESID 14 (A): CA 52.570 52.570 52.032 0.538 RESID 14 (A): CB 20.312 20.312 19.967 0.345 RESID 14 (A): H 7.631 7.631 7.196 0.435 RESID 15 (S): N 118.770 118.770 116.872 1.898 RESID 15 (S): HA 4.675 4.675 4.448 0.227 RESID 15 (S): CA 56.381 56.381 57.242 -0.861 RESID 15 (S): CB 65.323 65.323 64.068 1.255 RESID 15 (S): H 9.295 9.295 8.259 1.036 RESID 16 (A): N 122.893 122.893 125.570 -2.677 RESID 16 (A): HA 4.144 4.144 4.171 -0.027 RESID 16 (A): CA 55.293 55.293 55.550 -0.257 RESID 16 (A): CB 18.305 18.305 18.436 -0.131 RESID 16 (A): H 9.025 9.025 8.788 0.237 RESID 17 (D): N 118.305 118.305 117.441 0.864 RESID 17 (D): HA 4.505 4.505 4.359 0.146 RESID 17 (D): CA 57.169 57.169 57.834 -0.665 RESID 17 (D): CB 40.722 40.722 40.200 0.522 RESID 17 (D): H 8.403 8.403 8.800 -0.397 RESID 18 (D): N 121.474 121.474 120.890 0.584 RESID 18 (D): HA 4.409 4.409 4.442 -0.033 RESID 18 (D): CA 57.080 57.080 56.548 0.532 RESID 18 (D): CB 40.199 40.199 40.706 -0.507 RESID 18 (D): H 8.062 8.062 7.646 0.416 RESID 19 (I): N 122.227 122.227 121.146 1.081 RESID 19 (I): HA 3.653 3.653 3.605 0.048 RESID 19 (I): CA 65.189 65.189 64.840 0.349 RESID 19 (I): CB 37.809 37.809 38.150 -0.341 RESID 19 (I): H 8.181 8.181 8.146 0.035 RESID 20 (K): N 120.936 120.936 119.623 1.313 RESID 20 (K): HA 4.201 4.201 3.115 1.086 RESID 20 (K): CA 60.395 60.395 59.644 0.751 RESID 20 (K): CB 32.439 32.439 31.933 0.506 RESID 20 (K): H 8.035 8.035 8.321 -0.286 RESID 21 (K): N 118.610 118.610 118.820 -0.210 RESID 21 (K): HA 3.967 3.967 3.824 0.143 RESID 21 (K): CA 59.706 59.706 58.203 1.503 RESID 21 (K): CB 32.578 32.578 31.817 0.761 RESID 21 (K): H 8.204 8.204 7.655 0.549 RESID 22 (A): N 122.873 122.873 121.929 0.944 RESID 22 (A): HA 4.175 4.175 4.040 0.135 RESID 22 (A): CA 54.795 54.795 54.963 -0.168 RESID 22 (A): CB 19.802 19.802 18.373 1.429 RESID 22 (A): H 8.091 8.091 7.812 0.279 RESID 23 (Y): N 118.422 118.422 116.591 1.831 RESID 23 (Y): HA 3.949 3.949 4.229 -0.280 RESID 23 (Y): CA 60.450 60.450 58.489 1.961 RESID 23 (Y): CB 38.541 38.541 36.896 1.645 RESID 23 (Y): H 8.527 8.527 7.803 0.724 RESID 24 (R): N 117.379 117.379 120.877 -3.498 RESID 24 (R): HA 3.462 3.462 3.939 -0.477 RESID 24 (R): CA 58.922 58.922 59.956 -1.034 RESID 24 (R): CB 29.546 29.546 29.798 -0.252 RESID 24 (R): H 7.878 7.878 7.530 0.348 RESID 25 (R): N 117.097 117.097 118.420 -1.323 RESID 25 (R): HA 4.046 4.046 4.015 0.031 RESID 25 (R): CA 59.385 59.385 58.903 0.482 RESID 25 (R): CB 30.432 30.432 29.664 0.768 RESID 25 (R): H 7.612 7.612 7.940 -0.328 RESID 26 (K): N 120.499 120.499 120.330 0.169 RESID 26 (K): HA 4.207 4.207 4.108 0.099 RESID 26 (K): CA 57.162 57.162 59.268 -2.106 RESID 26 (K): CB 33.115 33.115 32.562 0.553 RESID 26 (K): H 8.460 8.460 7.687 0.773 RESID 27 (A): N 122.515 122.515 122.272 0.243 RESID 27 (A): HA 3.965 3.965 3.155 0.810 RESID 27 (A): CA 54.642 54.642 54.381 0.261 RESID 27 (A): CB 17.297 17.297 18.282 -0.985 RESID 27 (A): H 9.009 9.009 7.927 1.082 RESID 28 (L): N 116.108 116.108 116.443 -0.335 RESID 28 (L): HA 4.140 4.140 3.947 0.193 RESID 28 (L): CA 56.816 56.816 56.558 0.258 RESID 28 (L): CB 41.855 41.855 40.948 0.907 RESID 28 (L): H 7.149 7.149 7.529 -0.380 RESID 29 (Q): N 118.295 118.295 120.212 -1.917 RESID 29 (Q): HA 3.726 3.726 4.139 -0.413 RESID 29 (Q): CA 58.194 58.194 58.233 -0.039 RESID 29 (Q): CB 28.132 28.132 29.014 -0.882 RESID 29 (Q): H 7.552 7.552 7.639 -0.087 RESID 30 (W): N 114.410 114.410 115.422 -1.012 RESID 30 (W): HA 5.111 5.111 4.908 0.203 RESID 30 (W): CA 55.313 55.313 56.029 -0.716 RESID 30 (W): CB 30.039 30.039 29.606 0.433 RESID 30 (W): H 7.713 7.713 7.177 0.536 RESID 31 (H): N 121.533 121.533 123.247 -1.714 RESID 31 (H): HA 3.966 3.966 4.614 -0.648 RESID 31 (H): CA 56.612 56.612 56.219 0.393 RESID 31 (H): CB 31.108 31.108 31.743 -0.635 RESID 31 (H): H 7.299 7.299 7.189 0.110 RESID 32 (P): HA 4.092 4.092 4.424 -0.332 RESID 33 (D): N 120.057 120.057 117.422 2.635 RESID 33 (D): HA 4.471 4.471 4.431 0.040 RESID 33 (D): CA 56.534 56.534 56.172 0.362 RESID 33 (D): CB 39.831 39.831 40.199 -0.368 RESID 33 (D): H 10.765 10.765 7.947 2.818 RESID 34 (K): N 116.570 116.570 118.873 -2.303 RESID 34 (K): HA 4.448 4.448 4.334 0.114 RESID 34 (K): CA 54.078 54.078 56.793 -2.715 RESID 34 (K): CB 32.455 32.455 33.563 -1.108 RESID 34 (K): H 7.842 7.842 7.991 -0.149 RESID 35 (N): N 118.970 118.970 118.284 0.686 RESID 35 (N): HA 5.291 5.291 5.192 0.099 RESID 35 (N): CA 52.021 52.021 50.053 1.968 RESID 35 (N): CB 42.197 42.197 39.929 2.268 RESID 35 (N): H 7.588 7.588 8.141 -0.553 RESID 36 (P): HA 4.351 4.351 4.675 -0.324 RESID 37 (D): N 116.874 116.874 118.109 -1.235 RESID 37 (D): HA 4.777 4.777 4.564 0.213 RESID 37 (D): CA 54.037 54.037 54.390 -0.353 RESID 37 (D): CB 40.812 40.812 40.871 -0.059 RESID 37 (D): H 8.521 8.521 8.575 -0.054 RESID 38 (N): N 120.484 120.484 118.012 2.472 RESID 38 (N): HA 5.108 5.108 4.825 0.283 RESID 38 (N): CA 51.780 51.780 52.989 -1.209 RESID 38 (N): CB 38.694 38.694 38.490 0.204 RESID 38 (N): H 7.901 7.901 8.294 -0.393 RESID 39 (K): N 121.973 121.973 125.088 -3.115 RESID 39 (K): HA 4.019 4.019 4.382 -0.363 RESID 39 (K): CA 60.723 60.723 57.197 3.526 RESID 39 (K): CB 33.270 33.270 32.695 0.575 RESID 39 (K): H 8.362 8.362 8.292 0.070 RESID 40 (E): N 119.447 119.447 121.932 -2.485 RESID 40 (E): HA 4.105 4.105 4.011 0.094 RESID 40 (E): CA 59.812 59.812 59.362 0.450 RESID 40 (E): CB 28.577 28.577 29.143 -0.566 RESID 40 (E): H 8.746 8.746 8.082 0.664 RESID 41 (F): N 121.498 121.498 117.872 3.626 RESID 41 (F): HA 4.171 4.171 4.164 0.007 RESID 41 (F): CA 60.572 60.572 62.101 -1.529 RESID 41 (F): CB 39.500 39.500 38.941 0.559 RESID 41 (F): H 8.273 8.273 8.657 -0.384 RESID 42 (A): N 120.231 120.231 121.948 -1.717 RESID 42 (A): HA 4.111 4.111 3.925 0.186 RESID 42 (A): CA 55.076 55.076 55.288 -0.212 RESID 42 (A): CB 18.116 18.116 18.416 -0.300 RESID 42 (A): H 8.238 8.238 8.176 0.062 RESID 43 (E): N 117.279 117.279 117.436 -0.157 RESID 43 (E): HA 4.042 4.042 3.800 0.242 RESID 43 (E): CA 59.752 59.752 58.836 0.916 RESID 43 (E): CB 29.266 29.266 29.209 0.057 RESID 43 (E): H 8.523 8.523 8.460 0.063 RESID 44 (K): N 119.444 119.444 120.683 -1.239 RESID 44 (K): HA 3.951 3.951 4.022 -0.071 RESID 44 (K): CA 59.450 59.450 58.619 0.831 RESID 44 (K): CB 31.606 31.606 31.988 -0.381 RESID 44 (K): H 7.356 7.356 7.533 -0.177 RESID 45 (K): N 119.401 119.401 119.347 0.054 RESID 45 (K): HA 3.600 3.600 4.057 -0.457 RESID 45 (K): CA 56.273 56.273 58.238 -1.965 RESID 45 (K): CB 29.382 29.382 31.794 -2.412 RESID 45 (K): H 7.584 7.584 8.186 -0.602 RESID 46 (F): N 121.408 121.408 121.307 0.101 RESID 46 (F): HA 3.931 3.931 3.932 -0.001 RESID 46 (F): CA 61.562 61.562 61.277 0.285 RESID 46 (F): CB 39.016 39.016 38.515 0.501 RESID 46 (F): H 9.323 9.323 7.479 1.844 RESID 47 (K): N 119.512 119.512 119.489 0.023 RESID 47 (K): HA 3.913 3.913 3.714 0.199 RESID 47 (K): CA 59.350 59.350 59.769 -0.419 RESID 47 (K): CB 31.885 31.885 32.208 -0.323 RESID 47 (K): H 8.147 8.147 8.178 -0.031 RESID 48 (E): N 119.665 119.665 119.592 0.073 RESID 48 (E): HA 4.098 4.098 3.974 0.124 RESID 48 (E): CA 58.993 58.993 59.338 -0.345 RESID 48 (E): CB 29.588 29.588 29.789 -0.201 RESID 48 (E): H 7.540 7.540 8.040 -0.500 RESID 49 (V): N 120.333 120.333 119.859 0.474 RESID 49 (V): HA 3.466 3.466 3.784 -0.318 RESID 49 (V): CA 65.620 65.620 65.493 0.127 RESID 49 (V): CB 31.791 31.791 31.839 -0.048 RESID 49 (V): H 7.727 7.727 8.314 -0.587 RESID 50 (A): N 122.082 122.082 121.841 0.241 RESID 50 (A): HA 3.941 3.941 3.873 0.068 RESID 50 (A): CA 55.097 55.097 55.385 -0.288 RESID 50 (A): CB 17.874 17.874 17.811 0.063 RESID 50 (A): H 8.070 8.070 7.842 0.228 RESID 51 (E): N 119.977 119.977 117.927 2.050 RESID 51 (E): HA 3.819 3.819 3.941 -0.122 RESID 51 (E): CA 58.691 58.691 58.796 -0.105 RESID 51 (E): CB 29.366 29.366 29.361 0.005 RESID 51 (E): H 7.888 7.888 7.855 0.033 RESID 52 (A): N 119.318 119.318 122.031 -2.713 RESID 52 (A): HA 4.339 4.339 3.960 0.379 RESID 52 (A): CA 52.636 52.636 54.570 -1.934 RESID 52 (A): CB 18.830 18.830 18.335 0.495 RESID 52 (A): H 7.727 7.727 7.758 -0.031 RESID 53 (Y): N 116.011 116.011 119.505 -3.494 RESID 53 (Y): HA 3.698 3.698 4.188 -0.490 RESID 53 (Y): CA 60.445 60.445 60.309 0.136 RESID 53 (Y): CB 39.394 39.394 38.440 0.954 RESID 53 (Y): H 8.245 8.245 8.648 -0.403 RESID 54 (E): N 122.173 122.173 119.657 2.516 RESID 54 (E): HA 3.343 3.343 3.252 0.091 RESID 54 (E): CA 59.048 59.048 58.880 0.168 RESID 54 (E): CB 28.953 28.953 28.975 -0.022 RESID 54 (E): H 8.125 8.125 7.585 0.540 RESID 55 (V): N 115.105 115.105 119.100 -3.995 RESID 55 (V): HA 3.428 3.428 3.570 -0.142 RESID 55 (V): CA 65.227 65.227 65.405 -0.178 RESID 55 (V): CB 31.776 31.776 31.714 0.062 RESID 55 (V): H 6.790 6.790 7.433 -0.643 RESID 56 (L): N 111.133 111.133 117.166 -6.033 RESID 56 (L): HA 3.690 3.690 3.873 -0.183 RESID 56 (L): CA 56.259 56.259 56.932 -0.673 RESID 56 (L): CB 41.662 41.662 41.332 0.330 RESID 56 (L): H 7.737 7.737 7.566 0.171 RESID 57 (S): N 109.014 109.014 112.333 -3.319 RESID 57 (S): HA 3.960 3.960 4.514 -0.554 RESID 57 (S): CA 58.594 58.594 59.951 -1.357 RESID 57 (S): CB 63.191 63.191 64.231 -1.040 RESID 57 (S): H 7.808 7.808 7.743 0.065 RESID 58 (D): N 125.471 125.471 120.702 4.769 RESID 58 (D): HA 4.803 4.803 4.809 -0.006 RESID 58 (D): CA 52.127 52.127 53.358 -1.231 RESID 58 (D): CB 43.474 43.474 43.023 0.451 RESID 58 (D): H 7.029 7.029 7.308 -0.279 RESID 59 (K): N 125.812 125.812 125.773 0.039 RESID 59 (K): HA 3.864 3.864 4.055 -0.191 RESID 59 (K): CA 59.798 59.798 58.521 1.277 RESID 59 (K): CB 32.240 32.240 32.210 0.030 RESID 59 (K): H 8.731 8.731 8.859 -0.128 RESID 60 (H): N 116.930 116.930 118.303 -1.373 RESID 60 (H): HA 4.583 4.583 4.334 0.249 RESID 60 (H): CA 58.451 58.451 59.810 -1.359 RESID 60 (H): CB 29.173 29.173 29.552 -0.379 RESID 60 (H): H 8.066 8.066 8.362 -0.296 RESID 61 (K): N 120.552 120.552 119.939 0.613 RESID 61 (K): HA 3.892 3.892 4.149 -0.257 RESID 61 (K): CA 59.853 59.853 58.737 1.116 RESID 61 (K): CB 32.850 32.850 31.832 1.018 RESID 61 (K): H 8.593 8.593 7.733 0.860 RESID 62 (R): N 120.957 120.957 119.716 1.241 RESID 62 (R): HA 3.710 3.710 4.069 -0.359 RESID 62 (R): CA 60.250 60.250 58.793 1.457 RESID 62 (R): CB 29.223 29.223 29.625 -0.402 RESID 62 (R): H 9.265 9.265 8.467 0.798 RESID 63 (E): N 117.661 117.661 119.812 -2.151 RESID 63 (E): HA 4.153 4.153 4.153 -0.000 RESID 63 (E): CA 59.195 59.195 59.096 0.099 RESID 63 (E): CB 28.901 28.901 29.238 -0.337 RESID 63 (E): H 7.562 7.562 7.704 -0.142 RESID 64 (I): N 119.447 119.447 120.594 -1.147 RESID 64 (I): HA 3.842 3.842 3.818 0.024 RESID 64 (I): CA 63.901 63.901 63.886 0.015 RESID 64 (I): CB 37.527 37.527 36.909 0.618 RESID 64 (I): H 7.597 7.597 7.837 -0.240 RESID 65 (Y): N 122.673 122.673 120.692 1.981 RESID 65 (Y): HA 4.122 4.122 4.071 0.051 RESID 65 (Y): CA 60.929 60.929 62.005 -1.076 RESID 65 (Y): CB 38.875 38.875 38.488 0.387 RESID 65 (Y): H 8.989 8.989 8.752 0.237 RESID 66 (D): N 121.011 121.011 118.464 2.547 RESID 66 (D): HA 4.348 4.348 4.312 0.036 RESID 66 (D): CA 56.559 56.559 57.529 -0.970 RESID 66 (D): CB 39.591 39.591 41.248 -1.657 RESID 66 (D): H 9.331 9.331 7.955 1.376 RESID 67 (R): N 117.684 117.684 118.026 -0.342 RESID 67 (R): HA 4.085 4.085 4.152 -0.067 RESID 67 (R): CA 57.509 57.509 58.877 -1.367 RESID 67 (R): CB 31.558 31.558 30.344 1.214 RESID 67 (R): H 7.452 7.452 8.363 -0.911 RESID 68 (Y): N 115.660 115.660 120.024 -4.364 RESID 68 (Y): HA 4.770 4.770 4.540 0.230 RESID 68 (Y): CA 57.431 57.431 58.859 -1.428 RESID 68 (Y): CB 40.631 40.631 39.096 1.534 RESID 68 (Y): H 8.712 8.712 8.355 0.357 RESID 69 (G): N 109.947 109.947 108.670 1.277 RESID 69 (G): CA 44.628 44.628 46.194 -1.566 RESID 69 (G): H 8.311 8.311 7.791 0.520 RESID 70 (R): N 120.184 120.184 119.432 0.752 RESID 70 (R): HA 4.168 4.168 4.143 0.025 RESID 70 (R): CA 58.824 58.824 56.096 2.728 RESID 70 (R): CB 30.187 30.187 29.844 0.343 RESID 70 (R): H 8.756 8.756 7.810 0.946 N HA C CA CB H RESID 4 (Y): -4.360 0.350 ----- -1.789 -1.063 0.936 RESID 5 (Y): -1.037 -0.590 ----- 2.712 -0.253 -0.429 RESID 6 (E): 1.137 0.167 ----- -0.045 0.361 0.145 RESID 7 (I): 4.594 -0.165 ----- -0.056 0.064 -0.069 RESID 8 (L): -4.159 -0.143 ----- -2.605 -2.128 -1.013 RESID 9 (D): 6.102 -0.407 ----- -0.214 -3.284 0.016 RESID 10 (V): -4.781 0.295 ----- -1.164 1.006 0.251 RESID 11 (P): ----- -1.074 ----- ----- ----- ----- RESID 12 (R): 0.723 0.379 ----- -0.428 -0.574 -0.363 RESID 13 (S): -6.071 -0.102 ----- -2.757 -0.373 -0.694 RESID 14 (A): -0.517 -0.021 ----- 0.538 0.345 0.435 RESID 15 (S): 1.898 0.227 ----- -0.861 1.255 1.036 RESID 16 (A): -2.677 -0.027 ----- -0.257 -0.131 0.237 RESID 17 (D): 0.864 0.146 ----- -0.665 0.522 -0.397 RESID 18 (D): 0.584 -0.033 ----- 0.532 -0.507 0.416 RESID 19 (I): 1.081 0.048 ----- 0.349 -0.341 0.035 RESID 20 (K): 1.313 1.086 ----- 0.751 0.506 -0.286 RESID 21 (K): -0.210 0.143 ----- 1.503 0.761 0.549 RESID 22 (A): 0.944 0.135 ----- -0.168 1.429 0.279 RESID 23 (Y): 1.831 -0.280 ----- 1.961 1.645 0.724 RESID 24 (R): -3.498 -0.477 ----- -1.034 -0.252 0.348 RESID 25 (R): -1.323 0.031 ----- 0.482 0.768 -0.328 RESID 26 (K): 0.169 0.099 ----- -2.106 0.553 0.773 RESID 27 (A): 0.243 0.810 ----- 0.261 -0.985 1.082 RESID 28 (L): -0.335 0.193 ----- 0.258 0.907 -0.380 RESID 29 (Q): -1.917 -0.413 ----- -0.039 -0.882 -0.087 RESID 30 (W): -1.012 0.203 ----- -0.716 0.433 0.536 RESID 31 (H): -1.714 -0.648 ----- 0.393 -0.635 0.110 RESID 32 (P): ----- -0.332 ----- ----- ----- ----- RESID 33 (D): 2.635 0.040 ----- 0.362 -0.368 2.818 RESID 34 (K): -2.303 0.114 ----- -2.715 -1.108 -0.149 RESID 35 (N): 0.686 0.099 ----- 1.968 2.268 -0.553 RESID 36 (P): ----- -0.324 ----- ----- ----- ----- RESID 37 (D): -1.235 0.213 ----- -0.353 -0.059 -0.054 RESID 38 (N): 2.472 0.283 ----- -1.209 0.204 -0.393 RESID 39 (K): -3.115 -0.363 ----- 3.526 0.575 0.070 RESID 40 (E): -2.485 0.094 ----- 0.450 -0.566 0.664 RESID 41 (F): 3.626 0.007 ----- -1.529 0.559 -0.384 RESID 42 (A): -1.717 0.186 ----- -0.212 -0.300 0.062 RESID 43 (E): -0.157 0.242 ----- 0.916 0.057 0.063 RESID 44 (K): -1.239 -0.071 ----- 0.831 -0.381 -0.177 RESID 45 (K): 0.054 -0.457 ----- -1.965 -2.412 -0.602 RESID 46 (F): 0.101 -0.001 ----- 0.285 0.501 1.844 RESID 47 (K): 0.023 0.199 ----- -0.419 -0.323 -0.031 RESID 48 (E): 0.073 0.124 ----- -0.345 -0.201 -0.500 RESID 49 (V): 0.474 -0.318 ----- 0.127 -0.048 -0.587 RESID 50 (A): 0.241 0.068 ----- -0.288 0.063 0.228 RESID 51 (E): 2.050 -0.122 ----- -0.105 0.005 0.033 RESID 52 (A): -2.713 0.379 ----- -1.934 0.495 -0.031 RESID 53 (Y): -3.494 -0.490 ----- 0.136 0.954 -0.403 RESID 54 (E): 2.516 0.091 ----- 0.168 -0.022 0.540 RESID 55 (V): -3.995 -0.142 ----- -0.178 0.062 -0.643 RESID 56 (L): -6.033 -0.183 ----- -0.673 0.330 0.171 RESID 57 (S): -3.319 -0.554 ----- -1.357 -1.040 0.065 RESID 58 (D): 4.769 -0.006 ----- -1.231 0.451 -0.279 RESID 59 (K): 0.039 -0.191 ----- 1.277 0.030 -0.128 RESID 60 (H): -1.373 0.249 ----- -1.359 -0.379 -0.296 RESID 61 (K): 0.613 -0.257 ----- 1.116 1.018 0.860 RESID 62 (R): 1.241 -0.359 ----- 1.457 -0.402 0.798 RESID 63 (E): -2.151 -0.000 ----- 0.099 -0.337 -0.142 RESID 64 (I): -1.147 0.024 ----- 0.015 0.618 -0.240 RESID 65 (Y): 1.981 0.051 ----- -1.076 0.387 0.237 RESID 66 (D): 2.547 0.036 ----- -0.970 -1.657 1.376 RESID 67 (R): -0.342 -0.067 ----- -1.367 1.214 -0.911 RESID 68 (Y): -4.364 0.230 ----- -1.428 1.534 0.357 RESID 69 (G): 1.277 ----- ----- -1.566 ----- 0.520 RESID 70 (R): 0.752 0.025 ----- 2.728 0.343 0.946 DATA CS_STAT_INFO N RMS: 2.931 ppm Count: 66 Average Difference: 0.259 +/- 2.942 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 70 Average Difference: 0.007 +/- 0.334 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: 1.285 ppm Count: 65 Average Difference: 0.202 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 0.970 ppm Count: 64 Average Difference: -0.053 +/- 0.976 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 65 Average Difference: -0.140 +/- 0.646 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (S): N 115.996 115.996 110.047 5.949 RESID 3 (S): HA 4.428 4.428 3.500 0.928 RESID 3 (S): CA 56.636 56.636 59.525 -2.889 RESID 3 (S): CB 64.556 64.556 61.640 2.916 RESID 3 (S): H 8.840 8.840 8.570 0.270 RESID 4 (Y): N 119.562 119.562 118.575 0.987 RESID 4 (Y): HA 4.470 4.470 4.157 0.313 RESID 4 (Y): CA 57.964 57.964 60.401 -2.437 RESID 4 (Y): CB 37.204 37.204 37.571 -0.367 RESID 4 (Y): H 8.255 8.255 7.681 0.574 RESID 5 (Y): N 114.704 114.704 115.094 -0.390 RESID 5 (Y): HA 3.942 3.942 4.567 -0.625 RESID 5 (Y): CA 61.713 61.713 58.427 3.286 RESID 5 (Y): CB 36.983 36.983 37.139 -0.156 RESID 5 (Y): H 7.137 7.137 8.377 -1.240 RESID 6 (E): N 119.884 119.884 118.153 1.731 RESID 6 (E): HA 4.260 4.260 4.109 0.151 RESID 6 (E): CA 58.479 58.479 58.059 0.420 RESID 6 (E): CB 29.656 29.656 29.638 0.018 RESID 6 (E): H 7.622 7.622 6.917 0.705 RESID 7 (I): N 120.890 120.890 115.454 5.436 RESID 7 (I): HA 3.740 3.740 3.983 -0.243 RESID 7 (I): CA 63.886 63.886 63.437 0.449 RESID 7 (I): CB 38.026 38.026 38.207 -0.181 RESID 7 (I): H 8.174 8.174 7.495 0.679 RESID 8 (L): N 115.091 115.091 119.943 -4.852 RESID 8 (L): HA 4.276 4.276 4.444 -0.168 RESID 8 (L): CA 54.662 54.662 56.666 -2.004 RESID 8 (L): CB 41.866 41.866 44.072 -2.207 RESID 8 (L): H 7.039 7.039 8.107 -1.068 RESID 9 (D): N 119.283 119.283 114.211 5.072 RESID 9 (D): HA 4.308 4.308 4.751 -0.443 RESID 9 (D): CA 54.315 54.315 54.605 -0.290 RESID 9 (D): CB 39.506 39.506 42.436 -2.930 RESID 9 (D): H 7.997 7.997 8.353 -0.356 RESID 10 (V): N 111.344 111.344 116.202 -4.858 RESID 10 (V): HA 4.956 4.956 4.706 0.250 RESID 10 (V): CA 56.786 56.786 58.204 -1.418 RESID 10 (V): CB 33.666 33.666 32.800 0.866 RESID 10 (V): H 8.115 8.115 7.884 0.231 RESID 11 (P): HA 3.718 3.718 4.927 -1.209 RESID 12 (R): N 118.354 118.354 117.888 0.466 RESID 12 (R): HA 4.528 4.528 4.126 0.402 RESID 12 (R): CA 57.646 57.646 58.622 -0.976 RESID 12 (R): CB 29.246 29.246 29.825 -0.579 RESID 12 (R): H 8.291 8.291 8.785 -0.494 RESID 13 (S): N 107.420 107.420 113.881 -6.461 RESID 13 (S): HA 4.285 4.285 4.381 -0.096 RESID 13 (S): CA 56.468 56.468 58.093 -1.625 RESID 13 (S): CB 62.713 62.713 62.661 0.052 RESID 13 (S): H 7.181 7.181 8.018 -0.837 RESID 14 (A): N 124.202 124.202 124.956 -0.754 RESID 14 (A): HA 4.326 4.326 4.383 -0.057 RESID 14 (A): CA 52.570 52.570 51.803 0.767 RESID 14 (A): CB 20.312 20.312 19.974 0.339 RESID 14 (A): H 7.631 7.631 7.226 0.405 RESID 15 (S): N 118.770 118.770 117.077 1.693 RESID 15 (S): HA 4.675 4.675 4.405 0.270 RESID 15 (S): CA 56.381 56.381 56.998 -0.617 RESID 15 (S): CB 65.323 65.323 64.689 0.634 RESID 15 (S): H 9.295 9.295 8.205 1.090 RESID 16 (A): N 122.893 122.893 125.907 -3.014 RESID 16 (A): HA 4.144 4.144 4.078 0.066 RESID 16 (A): CA 55.293 55.293 55.363 -0.070 RESID 16 (A): CB 18.305 18.305 18.782 -0.477 RESID 16 (A): H 9.025 9.025 8.806 0.219 RESID 17 (D): N 118.305 118.305 116.452 1.853 RESID 17 (D): HA 4.505 4.505 4.344 0.161 RESID 17 (D): CA 57.169 57.169 56.960 0.209 RESID 17 (D): CB 40.722 40.722 40.067 0.655 RESID 17 (D): H 8.403 8.403 8.226 0.177 RESID 18 (D): N 121.474 121.474 121.466 0.008 RESID 18 (D): HA 4.409 4.409 4.443 -0.034 RESID 18 (D): CA 57.080 57.080 57.125 -0.045 RESID 18 (D): CB 40.199 40.199 40.673 -0.474 RESID 18 (D): H 8.062 8.062 7.753 0.309 RESID 19 (I): N 122.227 122.227 120.993 1.234 RESID 19 (I): HA 3.653 3.653 3.751 -0.098 RESID 19 (I): CA 65.189 65.189 64.923 0.266 RESID 19 (I): CB 37.809 37.809 37.943 -0.134 RESID 19 (I): H 8.181 8.181 7.829 0.352 RESID 20 (K): N 120.936 120.936 119.906 1.030 RESID 20 (K): HA 4.201 4.201 4.097 0.104 RESID 20 (K): CA 60.395 60.395 60.373 0.022 RESID 20 (K): CB 32.439 32.439 32.212 0.227 RESID 20 (K): H 8.035 8.035 8.255 -0.220 RESID 21 (K): N 118.610 118.610 119.658 -1.048 RESID 21 (K): HA 3.967 3.967 4.076 -0.109 RESID 21 (K): CA 59.706 59.706 58.653 1.053 RESID 21 (K): CB 32.578 32.578 32.030 0.548 RESID 21 (K): H 8.204 8.204 7.967 0.237 RESID 22 (A): N 122.873 122.873 122.990 -0.117 RESID 22 (A): HA 4.175 4.175 4.116 0.059 RESID 22 (A): CA 54.795 54.795 55.103 -0.308 RESID 22 (A): CB 19.802 19.802 18.357 1.445 RESID 22 (A): H 8.091 8.091 8.228 -0.137 RESID 23 (Y): N 118.422 118.422 120.004 -1.582 RESID 23 (Y): HA 3.949 3.949 4.063 -0.114 RESID 23 (Y): CA 60.450 60.450 61.145 -0.695 RESID 23 (Y): CB 38.541 38.541 38.056 0.485 RESID 23 (Y): H 8.527 8.527 8.770 -0.243 RESID 24 (R): N 117.379 117.379 119.195 -1.816 RESID 24 (R): HA 3.462 3.462 3.311 0.151 RESID 24 (R): CA 58.922 58.922 59.495 -0.573 RESID 24 (R): CB 29.546 29.546 29.994 -0.448 RESID 24 (R): H 7.878 7.878 8.013 -0.135 RESID 25 (R): N 117.097 117.097 119.294 -2.197 RESID 25 (R): HA 4.046 4.046 3.976 0.070 RESID 25 (R): CA 59.385 59.385 59.294 0.091 RESID 25 (R): CB 30.432 30.432 29.627 0.805 RESID 25 (R): H 7.612 7.612 8.535 -0.923 RESID 26 (K): N 120.499 120.499 120.680 -0.181 RESID 26 (K): HA 4.207 4.207 4.333 -0.126 RESID 26 (K): CA 57.162 57.162 59.409 -2.247 RESID 26 (K): CB 33.115 33.115 32.646 0.469 RESID 26 (K): H 8.460 8.460 7.927 0.533 RESID 27 (A): N 122.515 122.515 122.666 -0.151 RESID 27 (A): HA 3.965 3.965 4.370 -0.405 RESID 27 (A): CA 54.642 54.642 54.951 -0.309 RESID 27 (A): CB 17.297 17.297 18.657 -1.360 RESID 27 (A): H 9.009 9.009 7.906 1.103 RESID 28 (L): N 116.108 116.108 117.823 -1.715 RESID 28 (L): HA 4.140 4.140 4.143 -0.003 RESID 28 (L): CA 56.816 56.816 57.805 -0.989 RESID 28 (L): CB 41.855 41.855 42.152 -0.297 RESID 28 (L): H 7.149 7.149 8.227 -1.079 RESID 29 (Q): N 118.295 118.295 118.401 -0.106 RESID 29 (Q): HA 3.726 3.726 3.917 -0.191 RESID 29 (Q): CA 58.194 58.194 58.825 -0.631 RESID 29 (Q): CB 28.132 28.132 28.896 -0.764 RESID 29 (Q): H 7.552 7.552 8.004 -0.452 RESID 30 (W): N 114.410 114.410 115.084 -0.674 RESID 30 (W): HA 5.111 5.111 4.806 0.305 RESID 30 (W): CA 55.313 55.313 56.713 -1.400 RESID 30 (W): CB 30.039 30.039 29.645 0.394 RESID 30 (W): H 7.713 7.713 7.485 0.228 RESID 31 (H): N 121.533 121.533 120.586 0.947 RESID 31 (H): HA 3.966 3.966 4.585 -0.619 RESID 31 (H): CA 56.612 56.612 56.852 -0.240 RESID 31 (H): CB 31.108 31.108 32.151 -1.044 RESID 31 (H): H 7.299 7.299 7.501 -0.202 RESID 32 (P): HA 4.092 4.092 4.572 -0.480 RESID 33 (D): N 120.057 120.057 118.687 1.370 RESID 33 (D): HA 4.471 4.471 4.578 -0.107 RESID 33 (D): CA 56.534 56.534 56.292 0.242 RESID 33 (D): CB 39.831 39.831 40.907 -1.076 RESID 33 (D): H 10.765 10.765 8.372 2.393 RESID 34 (K): N 116.570 116.570 117.117 -0.547 RESID 34 (K): HA 4.448 4.448 4.614 -0.166 RESID 34 (K): CA 54.078 54.078 54.744 -0.666 RESID 34 (K): CB 32.455 32.455 33.133 -0.678 RESID 34 (K): H 7.842 7.842 8.205 -0.363 RESID 35 (N): N 118.970 118.970 117.961 1.009 RESID 35 (N): HA 5.291 5.291 4.941 0.350 RESID 35 (N): CA 52.021 52.021 51.095 0.926 RESID 35 (N): CB 42.197 42.197 39.104 3.093 RESID 35 (N): H 7.588 7.588 7.594 -0.006 RESID 36 (P): HA 4.351 4.351 4.472 -0.121 RESID 37 (D): N 116.874 116.874 116.099 0.775 RESID 37 (D): HA 4.777 4.777 4.646 0.131 RESID 37 (D): CA 54.037 54.037 54.644 -0.607 RESID 37 (D): CB 40.812 40.812 40.778 0.035 RESID 37 (D): H 8.521 8.521 8.461 0.060 RESID 38 (N): N 120.484 120.484 116.343 4.141 RESID 38 (N): HA 5.108 5.108 4.993 0.115 RESID 38 (N): CA 51.780 51.780 52.618 -0.838 RESID 38 (N): CB 38.694 38.694 39.356 -0.662 RESID 38 (N): H 7.901 7.901 8.113 -0.212 RESID 39 (K): N 121.973 121.973 122.638 -0.665 RESID 39 (K): HA 4.019 4.019 4.693 -0.674 RESID 39 (K): CA 60.723 60.723 57.575 3.148 RESID 39 (K): CB 33.270 33.270 33.275 -0.005 RESID 39 (K): H 8.362 8.362 8.734 -0.372 RESID 40 (E): N 119.447 119.447 122.026 -2.579 RESID 40 (E): HA 4.105 4.105 4.116 -0.011 RESID 40 (E): CA 59.812 59.812 59.365 0.446 RESID 40 (E): CB 28.577 28.577 29.145 -0.569 RESID 40 (E): H 8.746 8.746 8.739 0.007 RESID 41 (F): N 121.498 121.498 117.986 3.512 RESID 41 (F): HA 4.171 4.171 4.213 -0.042 RESID 41 (F): CA 60.572 60.572 61.443 -0.871 RESID 41 (F): CB 39.500 39.500 37.710 1.790 RESID 41 (F): H 8.273 8.273 8.350 -0.077 RESID 42 (A): N 120.231 120.231 122.275 -2.044 RESID 42 (A): HA 4.111 4.111 4.180 -0.069 RESID 42 (A): CA 55.076 55.076 55.671 -0.595 RESID 42 (A): CB 18.116 18.116 18.299 -0.183 RESID 42 (A): H 8.238 8.238 8.534 -0.296 RESID 43 (E): N 117.279 117.279 117.767 -0.488 RESID 43 (E): HA 4.042 4.042 4.069 -0.027 RESID 43 (E): CA 59.752 59.752 59.065 0.687 RESID 43 (E): CB 29.266 29.266 29.059 0.207 RESID 43 (E): H 8.523 8.523 8.513 0.010 RESID 44 (K): N 119.444 119.444 120.620 -1.176 RESID 44 (K): HA 3.951 3.951 4.040 -0.089 RESID 44 (K): CA 59.450 59.450 58.913 0.537 RESID 44 (K): CB 31.606 31.606 32.007 -0.401 RESID 44 (K): H 7.356 7.356 7.771 -0.415 RESID 45 (K): N 119.401 119.401 119.289 0.112 RESID 45 (K): HA 3.600 3.600 4.161 -0.561 RESID 45 (K): CA 56.273 56.273 58.187 -1.914 RESID 45 (K): CB 29.382 29.382 31.378 -1.996 RESID 45 (K): H 7.584 7.584 8.018 -0.434 RESID 46 (F): N 121.408 121.408 121.907 -0.499 RESID 46 (F): HA 3.931 3.931 4.246 -0.315 RESID 46 (F): CA 61.562 61.562 61.629 -0.067 RESID 46 (F): CB 39.016 39.016 39.060 -0.044 RESID 46 (F): H 9.323 9.323 8.125 1.198 RESID 47 (K): N 119.512 119.512 119.493 0.019 RESID 47 (K): HA 3.913 3.913 3.885 0.028 RESID 47 (K): CA 59.350 59.350 59.842 -0.492 RESID 47 (K): CB 31.885 31.885 31.936 -0.051 RESID 47 (K): H 8.147 8.147 8.447 -0.300 RESID 48 (E): N 119.665 119.665 119.566 0.099 RESID 48 (E): HA 4.098 4.098 3.986 0.112 RESID 48 (E): CA 58.993 58.993 59.362 -0.369 RESID 48 (E): CB 29.588 29.588 29.593 -0.006 RESID 48 (E): H 7.540 7.540 8.075 -0.535 RESID 49 (V): N 120.333 120.333 120.105 0.228 RESID 49 (V): HA 3.466 3.466 3.786 -0.320 RESID 49 (V): CA 65.620 65.620 65.684 -0.064 RESID 49 (V): CB 31.791 31.791 31.786 0.005 RESID 49 (V): H 7.727 7.727 7.656 0.071 RESID 50 (A): N 122.082 122.082 122.521 -0.439 RESID 50 (A): HA 3.941 3.941 4.036 -0.095 RESID 50 (A): CA 55.097 55.097 55.624 -0.527 RESID 50 (A): CB 17.874 17.874 18.242 -0.368 RESID 50 (A): H 8.070 8.070 7.995 0.075 RESID 51 (E): N 119.977 119.977 118.270 1.707 RESID 51 (E): HA 3.819 3.819 3.975 -0.156 RESID 51 (E): CA 58.691 58.691 58.782 -0.091 RESID 51 (E): CB 29.366 29.366 29.456 -0.090 RESID 51 (E): H 7.888 7.888 7.903 -0.015 RESID 52 (A): N 119.318 119.318 122.179 -2.861 RESID 52 (A): HA 4.339 4.339 4.038 0.301 RESID 52 (A): CA 52.636 52.636 54.745 -2.109 RESID 52 (A): CB 18.830 18.830 18.387 0.443 RESID 52 (A): H 7.727 7.727 8.444 -0.717 RESID 53 (Y): N 116.011 116.011 119.110 -3.099 RESID 53 (Y): HA 3.698 3.698 4.061 -0.363 RESID 53 (Y): CA 60.445 60.445 60.900 -0.455 RESID 53 (Y): CB 39.394 39.394 37.791 1.603 RESID 53 (Y): H 8.245 8.245 8.618 -0.373 RESID 54 (E): N 122.173 122.173 119.949 2.224 RESID 54 (E): HA 3.343 3.343 3.196 0.147 RESID 54 (E): CA 59.048 59.048 58.581 0.467 RESID 54 (E): CB 28.953 28.953 28.659 0.294 RESID 54 (E): H 8.125 8.125 7.524 0.601 RESID 55 (V): N 115.105 115.105 118.960 -3.855 RESID 55 (V): HA 3.428 3.428 3.694 -0.266 RESID 55 (V): CA 65.227 65.227 65.090 0.137 RESID 55 (V): CB 31.776 31.776 32.020 -0.244 RESID 55 (V): H 6.790 6.790 7.423 -0.633 RESID 56 (L): N 111.133 111.133 118.688 -7.555 RESID 56 (L): HA 3.690 3.690 3.867 -0.177 RESID 56 (L): CA 56.259 56.259 57.328 -1.069 RESID 56 (L): CB 41.662 41.662 41.525 0.137 RESID 56 (L): H 7.737 7.737 8.249 -0.512 RESID 57 (S): N 109.014 109.014 112.307 -3.293 RESID 57 (S): HA 3.960 3.960 4.301 -0.341 RESID 57 (S): CA 58.594 58.594 60.984 -2.390 RESID 57 (S): CB 63.191 63.191 63.480 -0.289 RESID 57 (S): H 7.808 7.808 7.814 -0.006 RESID 58 (D): N 125.471 125.471 120.357 5.114 RESID 58 (D): HA 4.803 4.803 4.796 0.007 RESID 58 (D): CA 52.127 52.127 52.829 -0.702 RESID 58 (D): CB 43.474 43.474 42.726 0.748 RESID 58 (D): H 7.029 7.029 7.348 -0.319 RESID 59 (K): N 125.812 125.812 126.284 -0.472 RESID 59 (K): HA 3.864 3.864 3.911 -0.047 RESID 59 (K): CA 59.798 59.798 59.567 0.231 RESID 59 (K): CB 32.240 32.240 32.018 0.222 RESID 59 (K): H 8.731 8.731 8.783 -0.052 RESID 60 (H): N 116.930 116.930 117.448 -0.518 RESID 60 (H): HA 4.583 4.583 4.342 0.241 RESID 60 (H): CA 58.451 58.451 59.907 -1.456 RESID 60 (H): CB 29.173 29.173 29.545 -0.372 RESID 60 (H): H 8.066 8.066 7.821 0.245 RESID 61 (K): N 120.552 120.552 120.406 0.146 RESID 61 (K): HA 3.892 3.892 4.076 -0.184 RESID 61 (K): CA 59.853 59.853 59.427 0.426 RESID 61 (K): CB 32.850 32.850 32.565 0.285 RESID 61 (K): H 8.593 8.593 8.893 -0.300 RESID 62 (R): N 120.957 120.957 117.883 3.074 RESID 62 (R): HA 3.710 3.710 4.060 -0.350 RESID 62 (R): CA 60.250 60.250 59.248 1.002 RESID 62 (R): CB 29.223 29.223 29.701 -0.478 RESID 62 (R): H 9.265 9.265 8.200 1.065 RESID 63 (E): N 117.661 117.661 119.730 -2.069 RESID 63 (E): HA 4.153 4.153 4.190 -0.037 RESID 63 (E): CA 59.195 59.195 58.879 0.316 RESID 63 (E): CB 28.901 28.901 29.256 -0.355 RESID 63 (E): H 7.562 7.562 7.807 -0.245 RESID 64 (I): N 119.447 119.447 121.550 -2.103 RESID 64 (I): HA 3.842 3.842 3.847 -0.005 RESID 64 (I): CA 63.901 63.901 64.015 -0.114 RESID 64 (I): CB 37.527 37.527 37.672 -0.145 RESID 64 (I): H 7.597 7.597 8.094 -0.497 RESID 65 (Y): N 122.673 122.673 120.735 1.938 RESID 65 (Y): HA 4.122 4.122 4.067 0.055 RESID 65 (Y): CA 60.929 60.929 61.915 -0.986 RESID 65 (Y): CB 38.875 38.875 38.377 0.498 RESID 65 (Y): H 8.989 8.989 8.631 0.358 RESID 66 (D): N 121.011 121.011 118.708 2.303 RESID 66 (D): HA 4.348 4.348 4.344 0.004 RESID 66 (D): CA 56.559 56.559 57.304 -0.745 RESID 66 (D): CB 39.591 39.591 41.233 -1.641 RESID 66 (D): H 9.331 9.331 7.909 1.422 RESID 67 (R): N 117.684 117.684 117.786 -0.102 RESID 67 (R): HA 4.085 4.085 4.288 -0.203 RESID 67 (R): CA 57.509 57.509 58.226 -0.717 RESID 67 (R): CB 31.558 31.558 30.606 0.952 RESID 67 (R): H 7.452 7.452 8.434 -0.982 RESID 68 (Y): N 115.660 115.660 120.632 -4.972 RESID 68 (Y): HA 4.770 4.770 4.588 0.182 RESID 68 (Y): CA 57.431 57.431 58.697 -1.266 RESID 68 (Y): CB 40.631 40.631 39.545 1.086 RESID 68 (Y): H 8.712 8.712 8.301 0.411 RESID 69 (G): N 109.947 109.947 108.793 1.154 RESID 69 (G): CA 44.628 44.628 46.367 -1.738 RESID 69 (G): H 8.311 8.311 8.068 0.243 RESID 70 (R): N 120.184 120.184 119.564 0.620 RESID 70 (R): HA 4.168 4.168 4.080 0.088 RESID 70 (R): CA 58.824 58.824 56.358 2.466 RESID 70 (R): CB 30.187 30.187 29.736 0.451 RESID 70 (R): H 8.756 8.756 8.196 0.560 N HA C CA CB H RESID 4 (Y): 0.987 0.313 ----- -2.437 -0.367 0.574 RESID 5 (Y): -0.390 -0.625 ----- 3.286 -0.156 -1.240 RESID 6 (E): 1.731 0.151 ----- 0.420 0.018 0.705 RESID 7 (I): 5.436 -0.243 ----- 0.449 -0.181 0.679 RESID 8 (L): -4.852 -0.168 ----- -2.004 -2.207 -1.068 RESID 9 (D): 5.072 -0.443 ----- -0.290 -2.930 -0.356 RESID 10 (V): -4.858 0.250 ----- -1.418 0.866 0.231 RESID 11 (P): ----- -1.209 ----- ----- ----- ----- RESID 12 (R): 0.466 0.402 ----- -0.976 -0.579 -0.494 RESID 13 (S): -6.461 -0.096 ----- -1.625 0.052 -0.837 RESID 14 (A): -0.754 -0.057 ----- 0.767 0.339 0.405 RESID 15 (S): 1.693 0.270 ----- -0.617 0.634 1.090 RESID 16 (A): -3.014 0.066 ----- -0.070 -0.477 0.219 RESID 17 (D): 1.853 0.161 ----- 0.209 0.655 0.177 RESID 18 (D): 0.008 -0.034 ----- -0.045 -0.474 0.309 RESID 19 (I): 1.234 -0.098 ----- 0.266 -0.134 0.352 RESID 20 (K): 1.030 0.104 ----- 0.022 0.227 -0.220 RESID 21 (K): -1.048 -0.109 ----- 1.053 0.548 0.237 RESID 22 (A): -0.117 0.059 ----- -0.308 1.445 -0.137 RESID 23 (Y): -1.582 -0.114 ----- -0.695 0.485 -0.243 RESID 24 (R): -1.816 0.151 ----- -0.573 -0.448 -0.135 RESID 25 (R): -2.197 0.070 ----- 0.091 0.805 -0.923 RESID 26 (K): -0.181 -0.126 ----- -2.247 0.469 0.533 RESID 27 (A): -0.151 -0.405 ----- -0.309 -1.360 1.103 RESID 28 (L): -1.715 -0.003 ----- -0.989 -0.297 -1.079 RESID 29 (Q): -0.106 -0.191 ----- -0.631 -0.764 -0.452 RESID 30 (W): -0.674 0.305 ----- -1.400 0.394 0.228 RESID 31 (H): 0.947 -0.619 ----- -0.240 -1.044 -0.202 RESID 32 (P): ----- -0.480 ----- ----- ----- ----- RESID 33 (D): 1.370 -0.107 ----- 0.242 -1.076 2.393 RESID 34 (K): -0.547 -0.166 ----- -0.666 -0.678 -0.363 RESID 35 (N): 1.009 0.350 ----- 0.926 3.093 -0.006 RESID 36 (P): ----- -0.121 ----- ----- ----- ----- RESID 37 (D): 0.775 0.131 ----- -0.607 0.035 0.060 RESID 38 (N): 4.141 0.115 ----- -0.838 -0.662 -0.212 RESID 39 (K): -0.665 -0.674 ----- 3.148 -0.005 -0.372 RESID 40 (E): -2.579 -0.011 ----- 0.446 -0.569 0.007 RESID 41 (F): 3.512 -0.042 ----- -0.871 1.790 -0.077 RESID 42 (A): -2.044 -0.069 ----- -0.595 -0.183 -0.296 RESID 43 (E): -0.488 -0.027 ----- 0.687 0.207 0.010 RESID 44 (K): -1.176 -0.089 ----- 0.537 -0.401 -0.415 RESID 45 (K): 0.112 -0.561 ----- -1.914 -1.996 -0.434 RESID 46 (F): -0.499 -0.315 ----- -0.067 -0.044 1.198 RESID 47 (K): 0.019 0.028 ----- -0.492 -0.051 -0.300 RESID 48 (E): 0.099 0.112 ----- -0.369 -0.006 -0.535 RESID 49 (V): 0.228 -0.320 ----- -0.064 0.005 0.071 RESID 50 (A): -0.439 -0.095 ----- -0.527 -0.368 0.075 RESID 51 (E): 1.707 -0.156 ----- -0.091 -0.090 -0.015 RESID 52 (A): -2.861 0.301 ----- -2.109 0.443 -0.717 RESID 53 (Y): -3.099 -0.363 ----- -0.455 1.603 -0.373 RESID 54 (E): 2.224 0.147 ----- 0.467 0.294 0.601 RESID 55 (V): -3.855 -0.266 ----- 0.137 -0.244 -0.633 RESID 56 (L): -7.555 -0.177 ----- -1.069 0.137 -0.512 RESID 57 (S): -3.293 -0.341 ----- -2.390 -0.289 -0.006 RESID 58 (D): 5.114 0.007 ----- -0.702 0.748 -0.319 RESID 59 (K): -0.472 -0.047 ----- 0.231 0.222 -0.052 RESID 60 (H): -0.518 0.241 ----- -1.456 -0.372 0.245 RESID 61 (K): 0.146 -0.184 ----- 0.426 0.285 -0.300 RESID 62 (R): 3.074 -0.350 ----- 1.002 -0.478 1.065 RESID 63 (E): -2.069 -0.037 ----- 0.316 -0.355 -0.245 RESID 64 (I): -2.103 -0.005 ----- -0.114 -0.145 -0.497 RESID 65 (Y): 1.938 0.055 ----- -0.986 0.498 0.358 RESID 66 (D): 2.303 0.004 ----- -0.745 -1.641 1.422 RESID 67 (R): -0.102 -0.203 ----- -0.717 0.952 -0.982 RESID 68 (Y): -4.972 0.182 ----- -1.266 1.086 0.411 RESID 69 (G): 1.154 ----- ----- -1.738 ----- 0.243 RESID 70 (R): 0.620 0.088 ----- 2.466 0.451 0.560 DATA CS_STAT_INFO N RMS: 2.981 ppm Count: 66 Average Difference: 0.027 +/- 3.004 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 70 Average Difference: 0.061 +/- 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: 1.203 ppm Count: 65 Average Difference: 0.354 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 64 Average Difference: -0.010 +/- 0.985 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 65 Average Difference: -0.012 +/- 0.639 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (S): N 115.996 115.996 118.704 -2.708 RESID 3 (S): HA 4.428 4.428 4.196 0.232 RESID 3 (S): CA 56.636 56.636 60.272 -3.636 RESID 3 (S): CB 64.556 64.556 63.396 1.160 RESID 3 (S): H 8.840 8.840 8.794 0.046 RESID 4 (Y): N 119.562 119.562 120.806 -1.244 RESID 4 (Y): HA 4.470 4.470 4.275 0.195 RESID 4 (Y): CA 57.964 57.964 59.613 -1.649 RESID 4 (Y): CB 37.204 37.204 37.107 0.097 RESID 4 (Y): H 8.255 8.255 7.859 0.396 RESID 5 (Y): N 114.704 114.704 120.146 -5.442 RESID 5 (Y): HA 3.942 3.942 4.123 -0.181 RESID 5 (Y): CA 61.713 61.713 61.888 -0.175 RESID 5 (Y): CB 36.983 36.983 38.682 -1.699 RESID 5 (Y): H 7.137 7.137 8.385 -1.248 RESID 6 (E): N 119.884 119.884 117.128 2.756 RESID 6 (E): HA 4.260 4.260 4.041 0.219 RESID 6 (E): CA 58.479 58.479 58.608 -0.129 RESID 6 (E): CB 29.656 29.656 29.525 0.131 RESID 6 (E): H 7.622 7.622 7.660 -0.038 RESID 7 (I): N 120.890 120.890 114.001 6.889 RESID 7 (I): HA 3.740 3.740 3.952 -0.212 RESID 7 (I): CA 63.886 63.886 63.822 0.064 RESID 7 (I): CB 38.026 38.026 38.320 -0.294 RESID 7 (I): H 8.174 8.174 7.558 0.616 RESID 8 (L): N 115.091 115.091 117.736 -2.645 RESID 8 (L): HA 4.276 4.276 4.305 -0.029 RESID 8 (L): CA 54.662 54.662 56.213 -1.551 RESID 8 (L): CB 41.866 41.866 43.259 -1.393 RESID 8 (L): H 7.039 7.039 7.594 -0.555 RESID 9 (D): N 119.283 119.283 113.856 5.427 RESID 9 (D): HA 4.308 4.308 4.436 -0.128 RESID 9 (D): CA 54.315 54.315 54.531 -0.216 RESID 9 (D): CB 39.506 39.506 43.074 -3.568 RESID 9 (D): H 7.997 7.997 7.827 0.170 RESID 10 (V): N 111.344 111.344 116.572 -5.228 RESID 10 (V): HA 4.956 4.956 4.799 0.157 RESID 10 (V): CA 56.786 56.786 58.099 -1.313 RESID 10 (V): CB 33.666 33.666 33.047 0.619 RESID 10 (V): H 8.115 8.115 7.900 0.215 RESID 11 (P): HA 3.718 3.718 5.195 -1.477 RESID 12 (R): N 118.354 118.354 118.008 0.346 RESID 12 (R): HA 4.528 4.528 4.040 0.487 RESID 12 (R): CA 57.646 57.646 58.881 -1.235 RESID 12 (R): CB 29.246 29.246 29.895 -0.649 RESID 12 (R): H 8.291 8.291 8.857 -0.566 RESID 13 (S): N 107.420 107.420 113.975 -6.555 RESID 13 (S): HA 4.285 4.285 4.330 -0.045 RESID 13 (S): CA 56.468 56.468 59.151 -2.683 RESID 13 (S): CB 62.713 62.713 62.737 -0.024 RESID 13 (S): H 7.181 7.181 7.950 -0.769 RESID 14 (A): N 124.202 124.202 125.750 -1.548 RESID 14 (A): HA 4.326 4.326 4.514 -0.188 RESID 14 (A): CA 52.570 52.570 51.856 0.714 RESID 14 (A): CB 20.312 20.312 20.099 0.213 RESID 14 (A): H 7.631 7.631 7.473 0.158 RESID 15 (S): N 118.770 118.770 117.380 1.390 RESID 15 (S): HA 4.675 4.675 4.331 0.344 RESID 15 (S): CA 56.381 56.381 57.409 -1.028 RESID 15 (S): CB 65.323 65.323 64.227 1.096 RESID 15 (S): H 9.295 9.295 8.148 1.147 RESID 16 (A): N 122.893 122.893 126.235 -3.342 RESID 16 (A): HA 4.144 4.144 3.986 0.158 RESID 16 (A): CA 55.293 55.293 54.999 0.294 RESID 16 (A): CB 18.305 18.305 18.172 0.133 RESID 16 (A): H 9.025 9.025 8.849 0.176 RESID 17 (D): N 118.305 118.305 117.948 0.357 RESID 17 (D): HA 4.505 4.505 4.357 0.148 RESID 17 (D): CA 57.169 57.169 58.284 -1.115 RESID 17 (D): CB 40.722 40.722 40.348 0.374 RESID 17 (D): H 8.403 8.403 8.621 -0.218 RESID 18 (D): N 121.474 121.474 120.322 1.152 RESID 18 (D): HA 4.409 4.409 4.502 -0.093 RESID 18 (D): CA 57.080 57.080 56.855 0.226 RESID 18 (D): CB 40.199 40.199 40.731 -0.532 RESID 18 (D): H 8.062 8.062 8.028 0.034 RESID 19 (I): N 122.227 122.227 120.376 1.851 RESID 19 (I): HA 3.653 3.653 3.710 -0.057 RESID 19 (I): CA 65.189 65.189 65.018 0.171 RESID 19 (I): CB 37.809 37.809 38.076 -0.267 RESID 19 (I): H 8.181 8.181 7.504 0.677 RESID 20 (K): N 120.936 120.936 119.933 1.003 RESID 20 (K): HA 4.201 4.201 3.990 0.211 RESID 20 (K): CA 60.395 60.395 59.682 0.713 RESID 20 (K): CB 32.439 32.439 32.068 0.371 RESID 20 (K): H 8.035 8.035 8.291 -0.256 RESID 21 (K): N 118.610 118.610 120.442 -1.832 RESID 21 (K): HA 3.967 3.967 4.054 -0.087 RESID 21 (K): CA 59.706 59.706 58.379 1.327 RESID 21 (K): CB 32.578 32.578 31.996 0.582 RESID 21 (K): H 8.204 8.204 7.820 0.384 RESID 22 (A): N 122.873 122.873 121.898 0.975 RESID 22 (A): HA 4.175 4.175 4.058 0.117 RESID 22 (A): CA 54.795 54.795 54.972 -0.177 RESID 22 (A): CB 19.802 19.802 18.009 1.793 RESID 22 (A): H 8.091 8.091 8.103 -0.012 RESID 23 (Y): N 118.422 118.422 119.677 -1.255 RESID 23 (Y): HA 3.949 3.949 3.966 -0.017 RESID 23 (Y): CA 60.450 60.450 61.129 -0.679 RESID 23 (Y): CB 38.541 38.541 37.868 0.673 RESID 23 (Y): H 8.527 8.527 8.259 0.268 RESID 24 (R): N 117.379 117.379 118.566 -1.187 RESID 24 (R): HA 3.462 3.462 3.367 0.095 RESID 24 (R): CA 58.922 58.922 59.378 -0.456 RESID 24 (R): CB 29.546 29.546 29.769 -0.223 RESID 24 (R): H 7.878 7.878 7.716 0.162 RESID 25 (R): N 117.097 117.097 120.272 -3.175 RESID 25 (R): HA 4.046 4.046 3.961 0.085 RESID 25 (R): CA 59.385 59.385 59.318 0.067 RESID 25 (R): CB 30.432 30.432 29.996 0.436 RESID 25 (R): H 7.612 7.612 7.952 -0.340 RESID 26 (K): N 120.499 120.499 119.447 1.052 RESID 26 (K): HA 4.207 4.207 4.132 0.075 RESID 26 (K): CA 57.162 57.162 59.369 -2.207 RESID 26 (K): CB 33.115 33.115 32.264 0.851 RESID 26 (K): H 8.460 8.460 8.205 0.255 RESID 27 (A): N 122.515 122.515 122.321 0.194 RESID 27 (A): HA 3.965 3.965 3.961 0.004 RESID 27 (A): CA 54.642 54.642 54.809 -0.167 RESID 27 (A): CB 17.297 17.297 18.301 -1.004 RESID 27 (A): H 9.009 9.009 7.735 1.274 RESID 28 (L): N 116.108 116.108 117.719 -1.611 RESID 28 (L): HA 4.140 4.140 3.980 0.160 RESID 28 (L): CA 56.816 56.816 57.655 -0.839 RESID 28 (L): CB 41.855 41.855 41.745 0.110 RESID 28 (L): H 7.149 7.149 7.452 -0.303 RESID 29 (Q): N 118.295 118.295 119.782 -1.487 RESID 29 (Q): HA 3.726 3.726 3.851 -0.125 RESID 29 (Q): CA 58.194 58.194 58.839 -0.645 RESID 29 (Q): CB 28.132 28.132 29.056 -0.924 RESID 29 (Q): H 7.552 7.552 8.011 -0.459 RESID 30 (W): N 114.410 114.410 114.977 -0.567 RESID 30 (W): HA 5.111 5.111 4.791 0.320 RESID 30 (W): CA 55.313 55.313 56.297 -0.984 RESID 30 (W): CB 30.039 30.039 30.006 0.033 RESID 30 (W): H 7.713 7.713 7.625 0.088 RESID 31 (H): N 121.533 121.533 120.698 0.835 RESID 31 (H): HA 3.966 3.966 4.746 -0.780 RESID 31 (H): CA 56.612 56.612 54.858 1.754 RESID 31 (H): CB 31.108 31.108 30.217 0.891 RESID 31 (H): H 7.299 7.299 7.289 0.010 RESID 32 (P): HA 4.092 4.092 4.247 -0.155 RESID 33 (D): N 120.057 120.057 117.869 2.188 RESID 33 (D): HA 4.471 4.471 4.469 0.002 RESID 33 (D): CA 56.534 56.534 56.439 0.095 RESID 33 (D): CB 39.831 39.831 40.533 -0.702 RESID 33 (D): H 10.765 10.765 8.681 2.084 RESID 34 (K): N 116.570 116.570 117.041 -0.471 RESID 34 (K): HA 4.448 4.448 4.563 -0.115 RESID 34 (K): CA 54.078 54.078 54.776 -0.698 RESID 34 (K): CB 32.455 32.455 32.834 -0.379 RESID 34 (K): H 7.842 7.842 7.937 -0.095 RESID 35 (N): N 118.970 118.970 119.206 -0.236 RESID 35 (N): HA 5.291 5.291 4.915 0.376 RESID 35 (N): CA 52.021 52.021 50.270 1.751 RESID 35 (N): CB 42.197 42.197 39.861 2.336 RESID 35 (N): H 7.588 7.588 7.452 0.136 RESID 36 (P): HA 4.351 4.351 4.733 -0.382 RESID 37 (D): N 116.874 116.874 116.055 0.819 RESID 37 (D): HA 4.777 4.777 4.700 0.076 RESID 37 (D): CA 54.037 54.037 54.790 -0.753 RESID 37 (D): CB 40.812 40.812 40.951 -0.139 RESID 37 (D): H 8.521 8.521 8.310 0.211 RESID 38 (N): N 120.484 120.484 118.930 1.554 RESID 38 (N): HA 5.108 5.108 4.985 0.123 RESID 38 (N): CA 51.780 51.780 52.990 -1.210 RESID 38 (N): CB 38.694 38.694 39.164 -0.470 RESID 38 (N): H 7.901 7.901 8.258 -0.357 RESID 39 (K): N 121.973 121.973 123.813 -1.840 RESID 39 (K): HA 4.019 4.019 4.544 -0.525 RESID 39 (K): CA 60.723 60.723 58.203 2.520 RESID 39 (K): CB 33.270 33.270 33.011 0.259 RESID 39 (K): H 8.362 8.362 8.747 -0.385 RESID 40 (E): N 119.447 119.447 121.918 -2.471 RESID 40 (E): HA 4.105 4.105 4.023 0.082 RESID 40 (E): CA 59.812 59.812 59.994 -0.182 RESID 40 (E): CB 28.577 28.577 29.316 -0.739 RESID 40 (E): H 8.746 8.746 8.733 0.013 RESID 41 (F): N 121.498 121.498 116.963 4.535 RESID 41 (F): HA 4.171 4.171 4.119 0.052 RESID 41 (F): CA 60.572 60.572 60.884 -0.312 RESID 41 (F): CB 39.500 39.500 38.422 1.078 RESID 41 (F): H 8.273 8.273 8.415 -0.142 RESID 42 (A): N 120.231 120.231 122.159 -1.928 RESID 42 (A): HA 4.111 4.111 4.141 -0.030 RESID 42 (A): CA 55.076 55.076 55.401 -0.325 RESID 42 (A): CB 18.116 18.116 18.602 -0.486 RESID 42 (A): H 8.238 8.238 8.069 0.169 RESID 43 (E): N 117.279 117.279 117.742 -0.463 RESID 43 (E): HA 4.042 4.042 4.024 0.018 RESID 43 (E): CA 59.752 59.752 59.079 0.673 RESID 43 (E): CB 29.266 29.266 29.234 0.032 RESID 43 (E): H 8.523 8.523 8.681 -0.158 RESID 44 (K): N 119.444 119.444 120.290 -0.846 RESID 44 (K): HA 3.951 3.951 3.982 -0.031 RESID 44 (K): CA 59.450 59.450 59.565 -0.115 RESID 44 (K): CB 31.606 31.606 32.316 -0.710 RESID 44 (K): H 7.356 7.356 8.270 -0.914 RESID 45 (K): N 119.401 119.401 119.082 0.319 RESID 45 (K): HA 3.600 3.600 3.891 -0.291 RESID 45 (K): CA 56.273 56.273 58.231 -1.958 RESID 45 (K): CB 29.382 29.382 31.213 -1.831 RESID 45 (K): H 7.584 7.584 7.945 -0.361 RESID 46 (F): N 121.408 121.408 120.595 0.813 RESID 46 (F): HA 3.931 3.931 4.171 -0.240 RESID 46 (F): CA 61.562 61.562 61.895 -0.333 RESID 46 (F): CB 39.016 39.016 39.050 -0.034 RESID 46 (F): H 9.323 9.323 8.414 0.909 RESID 47 (K): N 119.512 119.512 119.667 -0.155 RESID 47 (K): HA 3.913 3.913 4.016 -0.103 RESID 47 (K): CA 59.350 59.350 59.091 0.259 RESID 47 (K): CB 31.885 31.885 31.831 0.055 RESID 47 (K): H 8.147 8.147 7.985 0.162 RESID 48 (E): N 119.665 119.665 119.839 -0.174 RESID 48 (E): HA 4.098 4.098 4.063 0.035 RESID 48 (E): CA 58.993 58.993 59.256 -0.263 RESID 48 (E): CB 29.588 29.588 29.338 0.250 RESID 48 (E): H 7.540 7.540 8.345 -0.805 RESID 49 (V): N 120.333 120.333 120.229 0.104 RESID 49 (V): HA 3.466 3.466 3.778 -0.312 RESID 49 (V): CA 65.620 65.620 65.445 0.175 RESID 49 (V): CB 31.791 31.791 31.624 0.167 RESID 49 (V): H 7.727 7.727 8.186 -0.459 RESID 50 (A): N 122.082 122.082 121.970 0.112 RESID 50 (A): HA 3.941 3.941 3.887 0.054 RESID 50 (A): CA 55.097 55.097 55.451 -0.354 RESID 50 (A): CB 17.874 17.874 17.965 -0.091 RESID 50 (A): H 8.070 8.070 7.786 0.284 RESID 51 (E): N 119.977 119.977 118.095 1.882 RESID 51 (E): HA 3.819 3.819 4.022 -0.203 RESID 51 (E): CA 58.691 58.691 58.706 -0.015 RESID 51 (E): CB 29.366 29.366 29.473 -0.107 RESID 51 (E): H 7.888 7.888 7.947 -0.059 RESID 52 (A): N 119.318 119.318 122.132 -2.814 RESID 52 (A): HA 4.339 4.339 4.015 0.324 RESID 52 (A): CA 52.636 52.636 54.672 -2.036 RESID 52 (A): CB 18.830 18.830 18.314 0.516 RESID 52 (A): H 7.727 7.727 8.019 -0.292 RESID 53 (Y): N 116.011 116.011 119.362 -3.351 RESID 53 (Y): HA 3.698 3.698 4.081 -0.383 RESID 53 (Y): CA 60.445 60.445 61.106 -0.661 RESID 53 (Y): CB 39.394 39.394 38.611 0.783 RESID 53 (Y): H 8.245 8.245 8.808 -0.563 RESID 54 (E): N 122.173 122.173 119.462 2.711 RESID 54 (E): HA 3.343 3.343 3.547 -0.204 RESID 54 (E): CA 59.048 59.048 59.275 -0.227 RESID 54 (E): CB 28.953 28.953 29.470 -0.517 RESID 54 (E): H 8.125 8.125 7.646 0.479 RESID 55 (V): N 115.105 115.105 119.265 -4.160 RESID 55 (V): HA 3.428 3.428 3.645 -0.217 RESID 55 (V): CA 65.227 65.227 65.489 -0.262 RESID 55 (V): CB 31.776 31.776 31.650 0.126 RESID 55 (V): H 6.790 6.790 7.686 -0.896 RESID 56 (L): N 111.133 111.133 117.639 -6.506 RESID 56 (L): HA 3.690 3.690 3.946 -0.256 RESID 56 (L): CA 56.259 56.259 56.645 -0.386 RESID 56 (L): CB 41.662 41.662 41.375 0.287 RESID 56 (L): H 7.737 7.737 7.564 0.173 RESID 57 (S): N 109.014 109.014 111.851 -2.837 RESID 57 (S): HA 3.960 3.960 4.193 -0.233 RESID 57 (S): CA 58.594 58.594 59.446 -0.852 RESID 57 (S): CB 63.191 63.191 63.261 -0.070 RESID 57 (S): H 7.808 7.808 7.582 0.226 RESID 58 (D): N 125.471 125.471 121.758 3.713 RESID 58 (D): HA 4.803 4.803 4.809 -0.006 RESID 58 (D): CA 52.127 52.127 53.155 -1.028 RESID 58 (D): CB 43.474 43.474 42.748 0.726 RESID 58 (D): H 7.029 7.029 7.255 -0.226 RESID 59 (K): N 125.812 125.812 127.222 -1.410 RESID 59 (K): HA 3.864 3.864 3.971 -0.107 RESID 59 (K): CA 59.798 59.798 59.885 -0.087 RESID 59 (K): CB 32.240 32.240 32.291 -0.051 RESID 59 (K): H 8.731 8.731 8.815 -0.084 RESID 60 (H): N 116.930 116.930 118.718 -1.788 RESID 60 (H): HA 4.583 4.583 4.837 -0.254 RESID 60 (H): CA 58.451 58.451 59.314 -0.863 RESID 60 (H): CB 29.173 29.173 29.369 -0.196 RESID 60 (H): H 8.066 8.066 8.374 -0.308 RESID 61 (K): N 120.552 120.552 119.480 1.072 RESID 61 (K): HA 3.892 3.892 3.986 -0.094 RESID 61 (K): CA 59.853 59.853 59.698 0.155 RESID 61 (K): CB 32.850 32.850 31.641 1.209 RESID 61 (K): H 8.593 8.593 8.346 0.247 RESID 62 (R): N 120.957 120.957 118.949 2.008 RESID 62 (R): HA 3.710 3.710 4.091 -0.381 RESID 62 (R): CA 60.250 60.250 59.347 0.902 RESID 62 (R): CB 29.223 29.223 29.680 -0.457 RESID 62 (R): H 9.265 9.265 8.485 0.780 RESID 63 (E): N 117.661 117.661 119.996 -2.335 RESID 63 (E): HA 4.153 4.153 4.138 0.015 RESID 63 (E): CA 59.195 59.195 59.029 0.166 RESID 63 (E): CB 28.901 28.901 29.256 -0.355 RESID 63 (E): H 7.562 7.562 7.805 -0.243 RESID 64 (I): N 119.447 119.447 121.151 -1.704 RESID 64 (I): HA 3.842 3.842 3.751 0.091 RESID 64 (I): CA 63.901 63.901 63.292 0.609 RESID 64 (I): CB 37.527 37.527 36.635 0.892 RESID 64 (I): H 7.597 7.597 7.809 -0.212 RESID 65 (Y): N 122.673 122.673 121.034 1.639 RESID 65 (Y): HA 4.122 4.122 4.030 0.092 RESID 65 (Y): CA 60.929 60.929 62.331 -1.402 RESID 65 (Y): CB 38.875 38.875 38.321 0.554 RESID 65 (Y): H 8.989 8.989 8.654 0.335 RESID 66 (D): N 121.011 121.011 118.435 2.576 RESID 66 (D): HA 4.348 4.348 4.367 -0.019 RESID 66 (D): CA 56.559 56.559 57.549 -0.990 RESID 66 (D): CB 39.591 39.591 41.126 -1.535 RESID 66 (D): H 9.331 9.331 8.220 1.111 RESID 67 (R): N 117.684 117.684 117.928 -0.244 RESID 67 (R): HA 4.085 4.085 4.279 -0.194 RESID 67 (R): CA 57.509 57.509 58.098 -0.589 RESID 67 (R): CB 31.558 31.558 30.752 0.806 RESID 67 (R): H 7.452 7.452 7.792 -0.340 RESID 68 (Y): N 115.660 115.660 120.169 -4.509 RESID 68 (Y): HA 4.770 4.770 4.655 0.115 RESID 68 (Y): CA 57.431 57.431 57.754 -0.323 RESID 68 (Y): CB 40.631 40.631 39.626 1.005 RESID 68 (Y): H 8.712 8.712 8.547 0.165 RESID 69 (G): N 109.947 109.947 109.185 0.762 RESID 69 (G): CA 44.628 44.628 46.267 -1.639 RESID 69 (G): H 8.311 8.311 7.817 0.494 RESID 70 (R): N 120.184 120.184 119.675 0.509 RESID 70 (R): HA 4.168 4.168 4.053 0.115 RESID 70 (R): CA 58.824 58.824 56.774 2.050 RESID 70 (R): CB 30.187 30.187 29.794 0.393 RESID 70 (R): H 8.756 8.756 8.217 0.539 N HA C CA CB H RESID 4 (Y): -1.244 0.195 ----- -1.649 0.097 0.396 RESID 5 (Y): -5.442 -0.181 ----- -0.175 -1.699 -1.248 RESID 6 (E): 2.756 0.219 ----- -0.129 0.131 -0.038 RESID 7 (I): 6.889 -0.212 ----- 0.064 -0.294 0.616 RESID 8 (L): -2.645 -0.029 ----- -1.551 -1.393 -0.555 RESID 9 (D): 5.427 -0.128 ----- -0.216 -3.568 0.170 RESID 10 (V): -5.228 0.157 ----- -1.313 0.619 0.215 RESID 11 (P): ----- -1.477 ----- ----- ----- ----- RESID 12 (R): 0.346 0.487 ----- -1.235 -0.649 -0.566 RESID 13 (S): -6.555 -0.045 ----- -2.683 -0.024 -0.769 RESID 14 (A): -1.548 -0.188 ----- 0.714 0.213 0.158 RESID 15 (S): 1.390 0.344 ----- -1.028 1.096 1.147 RESID 16 (A): -3.342 0.158 ----- 0.294 0.133 0.176 RESID 17 (D): 0.357 0.148 ----- -1.115 0.374 -0.218 RESID 18 (D): 1.152 -0.093 ----- 0.226 -0.532 0.034 RESID 19 (I): 1.851 -0.057 ----- 0.171 -0.267 0.677 RESID 20 (K): 1.003 0.211 ----- 0.713 0.371 -0.256 RESID 21 (K): -1.832 -0.087 ----- 1.327 0.582 0.384 RESID 22 (A): 0.975 0.117 ----- -0.177 1.793 -0.012 RESID 23 (Y): -1.255 -0.017 ----- -0.679 0.673 0.268 RESID 24 (R): -1.187 0.095 ----- -0.456 -0.223 0.162 RESID 25 (R): -3.175 0.085 ----- 0.067 0.436 -0.340 RESID 26 (K): 1.052 0.075 ----- -2.207 0.851 0.255 RESID 27 (A): 0.194 0.004 ----- -0.167 -1.004 1.274 RESID 28 (L): -1.611 0.160 ----- -0.839 0.110 -0.303 RESID 29 (Q): -1.487 -0.125 ----- -0.645 -0.924 -0.459 RESID 30 (W): -0.567 0.320 ----- -0.984 0.033 0.088 RESID 31 (H): 0.835 -0.780 ----- 1.754 0.891 0.010 RESID 32 (P): ----- -0.155 ----- ----- ----- ----- RESID 33 (D): 2.188 0.002 ----- 0.095 -0.702 2.084 RESID 34 (K): -0.471 -0.115 ----- -0.698 -0.379 -0.095 RESID 35 (N): -0.236 0.376 ----- 1.751 2.336 0.136 RESID 36 (P): ----- -0.382 ----- ----- ----- ----- RESID 37 (D): 0.819 0.076 ----- -0.753 -0.139 0.211 RESID 38 (N): 1.554 0.123 ----- -1.210 -0.470 -0.357 RESID 39 (K): -1.840 -0.525 ----- 2.520 0.259 -0.385 RESID 40 (E): -2.471 0.082 ----- -0.182 -0.739 0.013 RESID 41 (F): 4.535 0.052 ----- -0.312 1.078 -0.142 RESID 42 (A): -1.928 -0.030 ----- -0.325 -0.486 0.169 RESID 43 (E): -0.463 0.018 ----- 0.673 0.032 -0.158 RESID 44 (K): -0.846 -0.031 ----- -0.115 -0.710 -0.914 RESID 45 (K): 0.319 -0.291 ----- -1.958 -1.831 -0.361 RESID 46 (F): 0.813 -0.240 ----- -0.333 -0.034 0.909 RESID 47 (K): -0.155 -0.103 ----- 0.259 0.055 0.162 RESID 48 (E): -0.174 0.035 ----- -0.263 0.250 -0.805 RESID 49 (V): 0.104 -0.312 ----- 0.175 0.167 -0.459 RESID 50 (A): 0.112 0.054 ----- -0.354 -0.091 0.284 RESID 51 (E): 1.882 -0.203 ----- -0.015 -0.107 -0.059 RESID 52 (A): -2.814 0.324 ----- -2.036 0.516 -0.292 RESID 53 (Y): -3.351 -0.383 ----- -0.661 0.783 -0.563 RESID 54 (E): 2.711 -0.204 ----- -0.227 -0.517 0.479 RESID 55 (V): -4.160 -0.217 ----- -0.262 0.126 -0.896 RESID 56 (L): -6.506 -0.256 ----- -0.386 0.287 0.173 RESID 57 (S): -2.837 -0.233 ----- -0.852 -0.070 0.226 RESID 58 (D): 3.713 -0.006 ----- -1.028 0.726 -0.226 RESID 59 (K): -1.410 -0.107 ----- -0.087 -0.051 -0.084 RESID 60 (H): -1.788 -0.254 ----- -0.863 -0.196 -0.308 RESID 61 (K): 1.072 -0.094 ----- 0.155 1.209 0.247 RESID 62 (R): 2.008 -0.381 ----- 0.902 -0.457 0.780 RESID 63 (E): -2.335 0.015 ----- 0.166 -0.355 -0.243 RESID 64 (I): -1.704 0.091 ----- 0.609 0.892 -0.212 RESID 65 (Y): 1.639 0.092 ----- -1.402 0.554 0.335 RESID 66 (D): 2.576 -0.019 ----- -0.990 -1.535 1.111 RESID 67 (R): -0.244 -0.194 ----- -0.589 0.806 -0.340 RESID 68 (Y): -4.509 0.115 ----- -0.323 1.005 0.165 RESID 69 (G): 0.762 ----- ----- -1.639 ----- 0.494 RESID 70 (R): 0.509 0.115 ----- 2.050 0.393 0.539 DATA CS_STAT_INFO N RMS: 2.967 ppm Count: 66 Average Difference: 0.259 +/- 2.978 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 70 Average Difference: 0.036 +/- 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: 1.114 ppm Count: 65 Average Difference: 0.370 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 0.889 ppm Count: 64 Average Difference: -0.025 +/- 0.896 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 65 Average Difference: -0.045 +/- 0.553 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (S): N 115.996 115.996 120.268 -4.272 RESID 3 (S): HA 4.428 4.428 4.149 0.279 RESID 3 (S): CA 56.636 56.636 60.693 -4.057 RESID 3 (S): CB 64.556 64.556 63.173 1.383 RESID 3 (S): H 8.840 8.840 8.892 -0.052 RESID 4 (Y): N 119.562 119.562 120.017 -0.455 RESID 4 (Y): HA 4.470 4.470 4.217 0.253 RESID 4 (Y): CA 57.964 57.964 60.698 -2.734 RESID 4 (Y): CB 37.204 37.204 37.451 -0.247 RESID 4 (Y): H 8.255 8.255 8.055 0.200 RESID 5 (Y): N 114.704 114.704 120.862 -6.158 RESID 5 (Y): HA 3.942 3.942 4.430 -0.488 RESID 5 (Y): CA 61.713 61.713 60.873 0.840 RESID 5 (Y): CB 36.983 36.983 38.699 -1.716 RESID 5 (Y): H 7.137 7.137 7.931 -0.794 RESID 6 (E): N 119.884 119.884 116.967 2.917 RESID 6 (E): HA 4.260 4.260 3.984 0.276 RESID 6 (E): CA 58.479 58.479 58.926 -0.447 RESID 6 (E): CB 29.656 29.656 29.365 0.291 RESID 6 (E): H 7.622 7.622 7.686 -0.064 RESID 7 (I): N 120.890 120.890 115.576 5.314 RESID 7 (I): HA 3.740 3.740 4.048 -0.307 RESID 7 (I): CA 63.886 63.886 63.254 0.632 RESID 7 (I): CB 38.026 38.026 38.136 -0.110 RESID 7 (I): H 8.174 8.174 7.888 0.286 RESID 8 (L): N 115.091 115.091 119.204 -4.113 RESID 8 (L): HA 4.276 4.276 4.602 -0.326 RESID 8 (L): CA 54.662 54.662 56.883 -2.221 RESID 8 (L): CB 41.866 41.866 44.749 -2.884 RESID 8 (L): H 7.039 7.039 8.122 -1.083 RESID 9 (D): N 119.283 119.283 112.952 6.331 RESID 9 (D): HA 4.308 4.308 4.437 -0.129 RESID 9 (D): CA 54.315 54.315 53.989 0.326 RESID 9 (D): CB 39.506 39.506 41.679 -2.173 RESID 9 (D): H 7.997 7.997 8.115 -0.118 RESID 10 (V): N 111.344 111.344 114.971 -3.627 RESID 10 (V): HA 4.956 4.956 4.916 0.040 RESID 10 (V): CA 56.786 56.786 58.181 -1.395 RESID 10 (V): CB 33.666 33.666 33.874 -0.208 RESID 10 (V): H 8.115 8.115 7.701 0.414 RESID 11 (P): HA 3.718 3.718 5.054 -1.336 RESID 12 (R): N 118.354 118.354 117.046 1.308 RESID 12 (R): HA 4.528 4.528 4.144 0.384 RESID 12 (R): CA 57.646 57.646 58.485 -0.839 RESID 12 (R): CB 29.246 29.246 29.628 -0.382 RESID 12 (R): H 8.291 8.291 8.536 -0.245 RESID 13 (S): N 107.420 107.420 114.180 -6.760 RESID 13 (S): HA 4.285 4.285 4.358 -0.073 RESID 13 (S): CA 56.468 56.468 59.343 -2.875 RESID 13 (S): CB 62.713 62.713 63.022 -0.309 RESID 13 (S): H 7.181 7.181 8.118 -0.937 RESID 14 (A): N 124.202 124.202 124.534 -0.332 RESID 14 (A): HA 4.326 4.326 4.371 -0.045 RESID 14 (A): CA 52.570 52.570 51.987 0.583 RESID 14 (A): CB 20.312 20.312 19.848 0.465 RESID 14 (A): H 7.631 7.631 7.219 0.412 RESID 15 (S): N 118.770 118.770 117.511 1.259 RESID 15 (S): HA 4.675 4.675 4.371 0.304 RESID 15 (S): CA 56.381 56.381 57.191 -0.810 RESID 15 (S): CB 65.323 65.323 64.359 0.964 RESID 15 (S): H 9.295 9.295 8.401 0.894 RESID 16 (A): N 122.893 122.893 127.724 -4.831 RESID 16 (A): HA 4.144 4.144 4.014 0.130 RESID 16 (A): CA 55.293 55.293 55.264 0.029 RESID 16 (A): CB 18.305 18.305 18.803 -0.498 RESID 16 (A): H 9.025 9.025 8.894 0.131 RESID 17 (D): N 118.305 118.305 116.647 1.658 RESID 17 (D): HA 4.505 4.505 4.346 0.159 RESID 17 (D): CA 57.169 57.169 56.755 0.414 RESID 17 (D): CB 40.722 40.722 40.185 0.536 RESID 17 (D): H 8.403 8.403 8.306 0.097 RESID 18 (D): N 121.474 121.474 121.035 0.439 RESID 18 (D): HA 4.409 4.409 4.465 -0.056 RESID 18 (D): CA 57.080 57.080 56.899 0.181 RESID 18 (D): CB 40.199 40.199 41.005 -0.806 RESID 18 (D): H 8.062 8.062 7.749 0.313 RESID 19 (I): N 122.227 122.227 120.987 1.240 RESID 19 (I): HA 3.653 3.653 3.693 -0.040 RESID 19 (I): CA 65.189 65.189 65.060 0.129 RESID 19 (I): CB 37.809 37.809 38.020 -0.211 RESID 19 (I): H 8.181 8.181 8.058 0.123 RESID 20 (K): N 120.936 120.936 120.314 0.622 RESID 20 (K): HA 4.201 4.201 3.942 0.259 RESID 20 (K): CA 60.395 60.395 59.322 1.073 RESID 20 (K): CB 32.439 32.439 32.059 0.381 RESID 20 (K): H 8.035 8.035 8.304 -0.269 RESID 21 (K): N 118.610 118.610 119.146 -0.536 RESID 21 (K): HA 3.967 3.967 4.078 -0.111 RESID 21 (K): CA 59.706 59.706 58.634 1.072 RESID 21 (K): CB 32.578 32.578 32.146 0.432 RESID 21 (K): H 8.204 8.204 7.996 0.208 RESID 22 (A): N 122.873 122.873 122.539 0.334 RESID 22 (A): HA 4.175 4.175 4.031 0.144 RESID 22 (A): CA 54.795 54.795 55.135 -0.340 RESID 22 (A): CB 19.802 19.802 18.283 1.519 RESID 22 (A): H 8.091 8.091 8.259 -0.168 RESID 23 (Y): N 118.422 118.422 119.941 -1.519 RESID 23 (Y): HA 3.949 3.949 4.025 -0.076 RESID 23 (Y): CA 60.450 60.450 61.359 -0.909 RESID 23 (Y): CB 38.541 38.541 38.020 0.521 RESID 23 (Y): H 8.527 8.527 8.472 0.055 RESID 24 (R): N 117.379 117.379 119.055 -1.676 RESID 24 (R): HA 3.462 3.462 3.348 0.114 RESID 24 (R): CA 58.922 58.922 59.972 -1.050 RESID 24 (R): CB 29.546 29.546 30.070 -0.524 RESID 24 (R): H 7.878 7.878 8.055 -0.177 RESID 25 (R): N 117.097 117.097 118.726 -1.629 RESID 25 (R): HA 4.046 4.046 3.979 0.067 RESID 25 (R): CA 59.385 59.385 59.009 0.376 RESID 25 (R): CB 30.432 30.432 29.603 0.829 RESID 25 (R): H 7.612 7.612 8.461 -0.849 RESID 26 (K): N 120.499 120.499 120.522 -0.023 RESID 26 (K): HA 4.207 4.207 3.743 0.464 RESID 26 (K): CA 57.162 57.162 58.889 -1.727 RESID 26 (K): CB 33.115 33.115 32.329 0.786 RESID 26 (K): H 8.460 8.460 7.822 0.638 RESID 27 (A): N 122.515 122.515 121.986 0.529 RESID 27 (A): HA 3.965 3.965 4.258 -0.293 RESID 27 (A): CA 54.642 54.642 54.769 -0.127 RESID 27 (A): CB 17.297 17.297 18.354 -1.057 RESID 27 (A): H 9.009 9.009 7.796 1.213 RESID 28 (L): N 116.108 116.108 118.292 -2.184 RESID 28 (L): HA 4.140 4.140 4.003 0.137 RESID 28 (L): CA 56.816 56.816 57.488 -0.672 RESID 28 (L): CB 41.855 41.855 41.474 0.381 RESID 28 (L): H 7.149 7.149 7.787 -0.638 RESID 29 (Q): N 118.295 118.295 117.728 0.567 RESID 29 (Q): HA 3.726 3.726 3.956 -0.230 RESID 29 (Q): CA 58.194 58.194 58.312 -0.118 RESID 29 (Q): CB 28.132 28.132 28.400 -0.268 RESID 29 (Q): H 7.552 7.552 7.691 -0.139 RESID 30 (W): N 114.410 114.410 114.538 -0.128 RESID 30 (W): HA 5.111 5.111 4.673 0.438 RESID 30 (W): CA 55.313 55.313 55.802 -0.489 RESID 30 (W): CB 30.039 30.039 28.676 1.363 RESID 30 (W): H 7.713 7.713 7.077 0.636 RESID 31 (H): N 121.533 121.533 120.748 0.785 RESID 31 (H): HA 3.966 3.966 4.601 -0.635 RESID 31 (H): CA 56.612 56.612 56.736 -0.124 RESID 31 (H): CB 31.108 31.108 32.085 -0.977 RESID 31 (H): H 7.299 7.299 7.341 -0.042 RESID 32 (P): HA 4.092 4.092 4.236 -0.144 RESID 33 (D): N 120.057 120.057 119.592 0.465 RESID 33 (D): HA 4.471 4.471 4.565 -0.094 RESID 33 (D): CA 56.534 56.534 56.560 -0.026 RESID 33 (D): CB 39.831 39.831 40.354 -0.523 RESID 33 (D): H 10.765 10.765 8.295 2.470 RESID 34 (K): N 116.570 116.570 115.963 0.607 RESID 34 (K): HA 4.448 4.448 4.640 -0.192 RESID 34 (K): CA 54.078 54.078 54.723 -0.645 RESID 34 (K): CB 32.455 32.455 32.762 -0.307 RESID 34 (K): H 7.842 7.842 7.976 -0.134 RESID 35 (N): N 118.970 118.970 119.977 -1.007 RESID 35 (N): HA 5.291 5.291 5.047 0.244 RESID 35 (N): CA 52.021 52.021 50.732 1.289 RESID 35 (N): CB 42.197 42.197 39.867 2.330 RESID 35 (N): H 7.588 7.588 7.319 0.269 RESID 36 (P): HA 4.351 4.351 4.701 -0.350 RESID 37 (D): N 116.874 116.874 116.185 0.689 RESID 37 (D): HA 4.777 4.777 4.710 0.067 RESID 37 (D): CA 54.037 54.037 54.638 -0.601 RESID 37 (D): CB 40.812 40.812 41.602 -0.790 RESID 37 (D): H 8.521 8.521 8.520 0.001 RESID 38 (N): N 120.484 120.484 119.724 0.760 RESID 38 (N): HA 5.108 5.108 4.909 0.199 RESID 38 (N): CA 51.780 51.780 53.148 -1.367 RESID 38 (N): CB 38.694 38.694 38.959 -0.265 RESID 38 (N): H 7.901 7.901 8.262 -0.361 RESID 39 (K): N 121.973 121.973 122.403 -0.430 RESID 39 (K): HA 4.019 4.019 4.580 -0.561 RESID 39 (K): CA 60.723 60.723 57.428 3.295 RESID 39 (K): CB 33.270 33.270 33.277 -0.007 RESID 39 (K): H 8.362 8.362 8.551 -0.189 RESID 40 (E): N 119.447 119.447 122.015 -2.568 RESID 40 (E): HA 4.105 4.105 4.248 -0.143 RESID 40 (E): CA 59.812 59.812 59.782 0.030 RESID 40 (E): CB 28.577 28.577 29.465 -0.888 RESID 40 (E): H 8.746 8.746 8.790 -0.044 RESID 41 (F): N 121.498 121.498 116.219 5.279 RESID 41 (F): HA 4.171 4.171 4.213 -0.042 RESID 41 (F): CA 60.572 60.572 59.629 0.943 RESID 41 (F): CB 39.500 39.500 37.797 1.703 RESID 41 (F): H 8.273 8.273 8.255 0.018 RESID 42 (A): N 120.231 120.231 123.092 -2.861 RESID 42 (A): HA 4.111 4.111 3.190 0.921 RESID 42 (A): CA 55.076 55.076 54.627 0.449 RESID 42 (A): CB 18.116 18.116 18.137 -0.021 RESID 42 (A): H 8.238 8.238 7.650 0.588 RESID 43 (E): N 117.279 117.279 117.446 -0.167 RESID 43 (E): HA 4.042 4.042 3.927 0.115 RESID 43 (E): CA 59.752 59.752 59.015 0.737 RESID 43 (E): CB 29.266 29.266 29.221 0.045 RESID 43 (E): H 8.523 8.523 8.328 0.195 RESID 44 (K): N 119.444 119.444 120.062 -0.618 RESID 44 (K): HA 3.951 3.951 4.106 -0.155 RESID 44 (K): CA 59.450 59.450 59.208 0.242 RESID 44 (K): CB 31.606 31.606 32.424 -0.818 RESID 44 (K): H 7.356 7.356 7.704 -0.348 RESID 45 (K): N 119.401 119.401 119.530 -0.129 RESID 45 (K): HA 3.600 3.600 4.110 -0.510 RESID 45 (K): CA 56.273 56.273 58.014 -1.741 RESID 45 (K): CB 29.382 29.382 31.303 -1.921 RESID 45 (K): H 7.584 7.584 8.167 -0.583 RESID 46 (F): N 121.408 121.408 121.391 0.017 RESID 46 (F): HA 3.931 3.931 4.235 -0.304 RESID 46 (F): CA 61.562 61.562 61.803 -0.241 RESID 46 (F): CB 39.016 39.016 39.126 -0.110 RESID 46 (F): H 9.323 9.323 8.173 1.150 RESID 47 (K): N 119.512 119.512 119.880 -0.368 RESID 47 (K): HA 3.913 3.913 3.971 -0.058 RESID 47 (K): CA 59.350 59.350 59.993 -0.643 RESID 47 (K): CB 31.885 31.885 32.324 -0.439 RESID 47 (K): H 8.147 8.147 7.892 0.255 RESID 48 (E): N 119.665 119.665 119.532 0.133 RESID 48 (E): HA 4.098 4.098 4.072 0.026 RESID 48 (E): CA 58.993 58.993 59.377 -0.384 RESID 48 (E): CB 29.588 29.588 29.865 -0.277 RESID 48 (E): H 7.540 7.540 8.135 -0.595 RESID 49 (V): N 120.333 120.333 120.128 0.205 RESID 49 (V): HA 3.466 3.466 3.792 -0.326 RESID 49 (V): CA 65.620 65.620 65.928 -0.308 RESID 49 (V): CB 31.791 31.791 31.906 -0.115 RESID 49 (V): H 7.727 7.727 8.472 -0.745 RESID 50 (A): N 122.082 122.082 121.838 0.244 RESID 50 (A): HA 3.941 3.941 4.063 -0.122 RESID 50 (A): CA 55.097 55.097 55.533 -0.436 RESID 50 (A): CB 17.874 17.874 18.051 -0.177 RESID 50 (A): H 8.070 8.070 7.924 0.146 RESID 51 (E): N 119.977 119.977 117.980 1.997 RESID 51 (E): HA 3.819 3.819 3.994 -0.175 RESID 51 (E): CA 58.691 58.691 58.752 -0.061 RESID 51 (E): CB 29.366 29.366 29.488 -0.122 RESID 51 (E): H 7.888 7.888 7.916 -0.028 RESID 52 (A): N 119.318 119.318 122.295 -2.977 RESID 52 (A): HA 4.339 4.339 4.184 0.155 RESID 52 (A): CA 52.636 52.636 54.726 -2.090 RESID 52 (A): CB 18.830 18.830 18.576 0.254 RESID 52 (A): H 7.727 7.727 7.990 -0.263 RESID 53 (Y): N 116.011 116.011 118.624 -2.613 RESID 53 (Y): HA 3.698 3.698 4.163 -0.465 RESID 53 (Y): CA 60.445 60.445 60.495 -0.050 RESID 53 (Y): CB 39.394 39.394 38.100 1.294 RESID 53 (Y): H 8.245 8.245 8.770 -0.525 RESID 54 (E): N 122.173 122.173 119.948 2.225 RESID 54 (E): HA 3.343 3.343 3.215 0.128 RESID 54 (E): CA 59.048 59.048 58.764 0.284 RESID 54 (E): CB 28.953 28.953 29.109 -0.156 RESID 54 (E): H 8.125 8.125 7.278 0.847 RESID 55 (V): N 115.105 115.105 118.945 -3.840 RESID 55 (V): HA 3.428 3.428 3.620 -0.192 RESID 55 (V): CA 65.227 65.227 65.214 0.013 RESID 55 (V): CB 31.776 31.776 31.870 -0.094 RESID 55 (V): H 6.790 6.790 7.475 -0.685 RESID 56 (L): N 111.133 111.133 117.839 -6.706 RESID 56 (L): HA 3.690 3.690 3.644 0.046 RESID 56 (L): CA 56.259 56.259 56.725 -0.466 RESID 56 (L): CB 41.662 41.662 41.478 0.184 RESID 56 (L): H 7.737 7.737 7.476 0.261 RESID 57 (S): N 109.014 109.014 111.990 -2.976 RESID 57 (S): HA 3.960 3.960 4.305 -0.345 RESID 57 (S): CA 58.594 58.594 60.286 -1.692 RESID 57 (S): CB 63.191 63.191 63.717 -0.526 RESID 57 (S): H 7.808 7.808 7.585 0.223 RESID 58 (D): N 125.471 125.471 121.447 4.024 RESID 58 (D): HA 4.803 4.803 4.824 -0.021 RESID 58 (D): CA 52.127 52.127 53.410 -1.283 RESID 58 (D): CB 43.474 43.474 42.422 1.052 RESID 58 (D): H 7.029 7.029 7.367 -0.338 RESID 59 (K): N 125.812 125.812 123.650 2.162 RESID 59 (K): HA 3.864 3.864 3.901 -0.037 RESID 59 (K): CA 59.798 59.798 59.644 0.154 RESID 59 (K): CB 32.240 32.240 32.325 -0.085 RESID 59 (K): H 8.731 8.731 8.672 0.059 RESID 60 (H): N 116.930 116.930 117.594 -0.664 RESID 60 (H): HA 4.583 4.583 4.623 -0.040 RESID 60 (H): CA 58.451 58.451 59.113 -0.662 RESID 60 (H): CB 29.173 29.173 29.259 -0.086 RESID 60 (H): H 8.066 8.066 8.161 -0.095 RESID 61 (K): N 120.552 120.552 120.561 -0.009 RESID 61 (K): HA 3.892 3.892 4.123 -0.231 RESID 61 (K): CA 59.853 59.853 58.337 1.516 RESID 61 (K): CB 32.850 32.850 31.945 0.905 RESID 61 (K): H 8.593 8.593 8.215 0.378 RESID 62 (R): N 120.957 120.957 119.046 1.911 RESID 62 (R): HA 3.710 3.710 4.043 -0.333 RESID 62 (R): CA 60.250 60.250 59.861 0.389 RESID 62 (R): CB 29.223 29.223 30.303 -1.080 RESID 62 (R): H 9.265 9.265 8.296 0.969 RESID 63 (E): N 117.661 117.661 120.045 -2.384 RESID 63 (E): HA 4.153 4.153 4.174 -0.021 RESID 63 (E): CA 59.195 59.195 59.315 -0.120 RESID 63 (E): CB 28.901 28.901 29.134 -0.233 RESID 63 (E): H 7.562 7.562 8.207 -0.645 RESID 64 (I): N 119.447 119.447 121.361 -1.914 RESID 64 (I): HA 3.842 3.842 3.848 -0.006 RESID 64 (I): CA 63.901 63.901 63.397 0.504 RESID 64 (I): CB 37.527 37.527 36.657 0.870 RESID 64 (I): H 7.597 7.597 7.799 -0.202 RESID 65 (Y): N 122.673 122.673 121.203 1.470 RESID 65 (Y): HA 4.122 4.122 4.044 0.078 RESID 65 (Y): CA 60.929 60.929 62.420 -1.491 RESID 65 (Y): CB 38.875 38.875 38.409 0.466 RESID 65 (Y): H 8.989 8.989 8.579 0.410 RESID 66 (D): N 121.011 121.011 118.233 2.778 RESID 66 (D): HA 4.348 4.348 4.515 -0.167 RESID 66 (D): CA 56.559 56.559 57.543 -0.984 RESID 66 (D): CB 39.591 39.591 41.235 -1.644 RESID 66 (D): H 9.331 9.331 8.323 1.008 RESID 67 (R): N 117.684 117.684 118.009 -0.325 RESID 67 (R): HA 4.085 4.085 4.282 -0.197 RESID 67 (R): CA 57.509 57.509 58.462 -0.953 RESID 67 (R): CB 31.558 31.558 30.625 0.933 RESID 67 (R): H 7.452 7.452 8.297 -0.845 RESID 68 (Y): N 115.660 115.660 120.188 -4.528 RESID 68 (Y): HA 4.770 4.770 4.593 0.177 RESID 68 (Y): CA 57.431 57.431 58.548 -1.117 RESID 68 (Y): CB 40.631 40.631 39.404 1.227 RESID 68 (Y): H 8.712 8.712 8.509 0.203 RESID 69 (G): N 109.947 109.947 108.597 1.350 RESID 69 (G): CA 44.628 44.628 46.355 -1.727 RESID 69 (G): H 8.311 8.311 7.940 0.371 RESID 70 (R): N 120.184 120.184 119.574 0.610 RESID 70 (R): HA 4.168 4.168 4.124 0.044 RESID 70 (R): CA 58.824 58.824 56.394 2.430 RESID 70 (R): CB 30.187 30.187 29.812 0.375 RESID 70 (R): H 8.756 8.756 8.241 0.515 N HA C CA CB H RESID 4 (Y): -0.455 0.253 ----- -2.734 -0.247 0.200 RESID 5 (Y): -6.158 -0.488 ----- 0.840 -1.716 -0.794 RESID 6 (E): 2.917 0.276 ----- -0.447 0.291 -0.064 RESID 7 (I): 5.314 -0.307 ----- 0.632 -0.110 0.286 RESID 8 (L): -4.113 -0.326 ----- -2.221 -2.884 -1.083 RESID 9 (D): 6.331 -0.129 ----- 0.326 -2.173 -0.118 RESID 10 (V): -3.627 0.040 ----- -1.395 -0.208 0.414 RESID 11 (P): ----- -1.336 ----- ----- ----- ----- RESID 12 (R): 1.308 0.384 ----- -0.839 -0.382 -0.245 RESID 13 (S): -6.760 -0.073 ----- -2.875 -0.309 -0.937 RESID 14 (A): -0.332 -0.045 ----- 0.583 0.465 0.412 RESID 15 (S): 1.259 0.304 ----- -0.810 0.964 0.894 RESID 16 (A): -4.831 0.130 ----- 0.029 -0.498 0.131 RESID 17 (D): 1.658 0.159 ----- 0.414 0.536 0.097 RESID 18 (D): 0.439 -0.056 ----- 0.181 -0.806 0.313 RESID 19 (I): 1.240 -0.040 ----- 0.129 -0.211 0.123 RESID 20 (K): 0.622 0.259 ----- 1.073 0.381 -0.269 RESID 21 (K): -0.536 -0.111 ----- 1.072 0.432 0.208 RESID 22 (A): 0.334 0.144 ----- -0.340 1.519 -0.168 RESID 23 (Y): -1.519 -0.076 ----- -0.909 0.521 0.055 RESID 24 (R): -1.676 0.114 ----- -1.050 -0.524 -0.177 RESID 25 (R): -1.629 0.067 ----- 0.376 0.829 -0.849 RESID 26 (K): -0.023 0.464 ----- -1.727 0.786 0.638 RESID 27 (A): 0.529 -0.293 ----- -0.127 -1.057 1.213 RESID 28 (L): -2.184 0.137 ----- -0.672 0.381 -0.638 RESID 29 (Q): 0.567 -0.230 ----- -0.118 -0.268 -0.139 RESID 30 (W): -0.128 0.438 ----- -0.489 1.363 0.636 RESID 31 (H): 0.785 -0.635 ----- -0.124 -0.977 -0.042 RESID 32 (P): ----- -0.144 ----- ----- ----- ----- RESID 33 (D): 0.465 -0.094 ----- -0.026 -0.523 2.470 RESID 34 (K): 0.607 -0.192 ----- -0.645 -0.307 -0.134 RESID 35 (N): -1.007 0.244 ----- 1.289 2.330 0.269 RESID 36 (P): ----- -0.350 ----- ----- ----- ----- RESID 37 (D): 0.689 0.067 ----- -0.601 -0.790 0.001 RESID 38 (N): 0.760 0.199 ----- -1.367 -0.265 -0.361 RESID 39 (K): -0.430 -0.561 ----- 3.295 -0.007 -0.189 RESID 40 (E): -2.568 -0.143 ----- 0.030 -0.888 -0.044 RESID 41 (F): 5.279 -0.042 ----- 0.943 1.703 0.018 RESID 42 (A): -2.861 0.921 ----- 0.449 -0.021 0.588 RESID 43 (E): -0.167 0.115 ----- 0.737 0.045 0.195 RESID 44 (K): -0.618 -0.155 ----- 0.242 -0.818 -0.348 RESID 45 (K): -0.129 -0.510 ----- -1.741 -1.921 -0.583 RESID 46 (F): 0.017 -0.304 ----- -0.241 -0.110 1.150 RESID 47 (K): -0.368 -0.058 ----- -0.643 -0.439 0.255 RESID 48 (E): 0.133 0.026 ----- -0.384 -0.277 -0.595 RESID 49 (V): 0.205 -0.326 ----- -0.308 -0.115 -0.745 RESID 50 (A): 0.244 -0.122 ----- -0.436 -0.177 0.146 RESID 51 (E): 1.997 -0.175 ----- -0.061 -0.122 -0.028 RESID 52 (A): -2.977 0.155 ----- -2.090 0.254 -0.263 RESID 53 (Y): -2.613 -0.465 ----- -0.050 1.294 -0.525 RESID 54 (E): 2.225 0.128 ----- 0.284 -0.156 0.847 RESID 55 (V): -3.840 -0.192 ----- 0.013 -0.094 -0.685 RESID 56 (L): -6.706 0.046 ----- -0.466 0.184 0.261 RESID 57 (S): -2.976 -0.345 ----- -1.692 -0.526 0.223 RESID 58 (D): 4.024 -0.021 ----- -1.283 1.052 -0.338 RESID 59 (K): 2.162 -0.037 ----- 0.154 -0.085 0.059 RESID 60 (H): -0.664 -0.040 ----- -0.662 -0.086 -0.095 RESID 61 (K): -0.009 -0.231 ----- 1.516 0.905 0.378 RESID 62 (R): 1.911 -0.333 ----- 0.389 -1.080 0.969 RESID 63 (E): -2.384 -0.021 ----- -0.120 -0.233 -0.645 RESID 64 (I): -1.914 -0.006 ----- 0.504 0.870 -0.202 RESID 65 (Y): 1.470 0.078 ----- -1.491 0.466 0.410 RESID 66 (D): 2.778 -0.167 ----- -0.984 -1.644 1.008 RESID 67 (R): -0.325 -0.197 ----- -0.953 0.933 -0.845 RESID 68 (Y): -4.528 0.177 ----- -1.117 1.227 0.203 RESID 69 (G): 1.350 ----- ----- -1.727 ----- 0.371 RESID 70 (R): 0.610 0.044 ----- 2.430 0.375 0.515 DATA CS_STAT_INFO N RMS: 2.982 ppm Count: 66 Average Difference: 0.210 +/- 2.997 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 70 Average Difference: 0.045 +/- 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: 1.228 ppm Count: 65 Average Difference: 0.340 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 0.933 ppm Count: 64 Average Difference: 0.024 +/- 0.940 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 65 Average Difference: -0.058 +/- 0.596 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (S): N 115.996 115.996 111.547 4.449 RESID 3 (S): HA 4.428 4.428 3.750 0.678 RESID 3 (S): CA 56.636 56.636 59.035 -2.399 RESID 3 (S): CB 64.556 64.556 62.814 1.742 RESID 3 (S): H 8.840 8.840 7.689 1.151 RESID 4 (Y): N 119.562 119.562 120.652 -1.090 RESID 4 (Y): HA 4.470 4.470 4.124 0.346 RESID 4 (Y): CA 57.964 57.964 60.996 -3.032 RESID 4 (Y): CB 37.204 37.204 37.075 0.129 RESID 4 (Y): H 8.255 8.255 7.999 0.256 RESID 5 (Y): N 114.704 114.704 114.384 0.320 RESID 5 (Y): HA 3.942 3.942 4.119 -0.177 RESID 5 (Y): CA 61.713 61.713 58.638 3.075 RESID 5 (Y): CB 36.983 36.983 36.635 0.348 RESID 5 (Y): H 7.137 7.137 7.353 -0.216 RESID 6 (E): N 119.884 119.884 118.048 1.836 RESID 6 (E): HA 4.260 4.260 4.170 0.090 RESID 6 (E): CA 58.479 58.479 58.410 0.069 RESID 6 (E): CB 29.656 29.656 29.593 0.063 RESID 6 (E): H 7.622 7.622 7.100 0.522 RESID 7 (I): N 120.890 120.890 115.906 4.984 RESID 7 (I): HA 3.740 3.740 3.995 -0.255 RESID 7 (I): CA 63.886 63.886 63.316 0.571 RESID 7 (I): CB 38.026 38.026 38.091 -0.065 RESID 7 (I): H 8.174 8.174 7.943 0.231 RESID 8 (L): N 115.091 115.091 119.347 -4.256 RESID 8 (L): HA 4.276 4.276 4.364 -0.088 RESID 8 (L): CA 54.662 54.662 57.016 -2.354 RESID 8 (L): CB 41.866 41.866 44.381 -2.515 RESID 8 (L): H 7.039 7.039 7.938 -0.899 RESID 9 (D): N 119.283 119.283 113.099 6.184 RESID 9 (D): HA 4.308 4.308 4.642 -0.334 RESID 9 (D): CA 54.315 54.315 54.573 -0.258 RESID 9 (D): CB 39.506 39.506 42.752 -3.246 RESID 9 (D): H 7.997 7.997 8.232 -0.235 RESID 10 (V): N 111.344 111.344 114.897 -3.553 RESID 10 (V): HA 4.956 4.956 4.656 0.300 RESID 10 (V): CA 56.786 56.786 57.882 -1.096 RESID 10 (V): CB 33.666 33.666 33.343 0.323 RESID 10 (V): H 8.115 8.115 7.720 0.395 RESID 11 (P): HA 3.718 3.718 4.779 -1.061 RESID 12 (R): N 118.354 118.354 119.241 -0.887 RESID 12 (R): HA 4.528 4.528 4.350 0.178 RESID 12 (R): CA 57.646 57.646 59.061 -1.415 RESID 12 (R): CB 29.246 29.246 28.923 0.323 RESID 12 (R): H 8.291 8.291 8.889 -0.598 RESID 13 (S): N 107.420 107.420 115.089 -7.669 RESID 13 (S): HA 4.285 4.285 4.360 -0.075 RESID 13 (S): CA 56.468 56.468 59.705 -3.237 RESID 13 (S): CB 62.713 62.713 63.286 -0.573 RESID 13 (S): H 7.181 7.181 8.003 -0.822 RESID 14 (A): N 124.202 124.202 123.965 0.237 RESID 14 (A): HA 4.326 4.326 4.431 -0.105 RESID 14 (A): CA 52.570 52.570 52.096 0.474 RESID 14 (A): CB 20.312 20.312 19.908 0.404 RESID 14 (A): H 7.631 7.631 7.729 -0.098 RESID 15 (S): N 118.770 118.770 116.775 1.995 RESID 15 (S): HA 4.675 4.675 4.433 0.242 RESID 15 (S): CA 56.381 56.381 56.956 -0.575 RESID 15 (S): CB 65.323 65.323 64.343 0.980 RESID 15 (S): H 9.295 9.295 8.386 0.909 RESID 16 (A): N 122.893 122.893 126.377 -3.484 RESID 16 (A): HA 4.144 4.144 4.107 0.037 RESID 16 (A): CA 55.293 55.293 55.154 0.139 RESID 16 (A): CB 18.305 18.305 18.850 -0.545 RESID 16 (A): H 9.025 9.025 8.869 0.156 RESID 17 (D): N 118.305 118.305 118.088 0.217 RESID 17 (D): HA 4.505 4.505 4.348 0.157 RESID 17 (D): CA 57.169 57.169 58.241 -1.072 RESID 17 (D): CB 40.722 40.722 40.562 0.160 RESID 17 (D): H 8.403 8.403 8.063 0.340 RESID 18 (D): N 121.474 121.474 120.101 1.373 RESID 18 (D): HA 4.409 4.409 4.524 -0.115 RESID 18 (D): CA 57.080 57.080 57.032 0.048 RESID 18 (D): CB 40.199 40.199 40.954 -0.755 RESID 18 (D): H 8.062 8.062 7.788 0.274 RESID 19 (I): N 122.227 122.227 121.175 1.052 RESID 19 (I): HA 3.653 3.653 3.769 -0.116 RESID 19 (I): CA 65.189 65.189 65.268 -0.079 RESID 19 (I): CB 37.809 37.809 38.136 -0.327 RESID 19 (I): H 8.181 8.181 8.183 -0.002 RESID 20 (K): N 120.936 120.936 119.999 0.937 RESID 20 (K): HA 4.201 4.201 3.894 0.307 RESID 20 (K): CA 60.395 60.395 59.952 0.443 RESID 20 (K): CB 32.439 32.439 32.489 -0.050 RESID 20 (K): H 8.035 8.035 8.257 -0.222 RESID 21 (K): N 118.610 118.610 119.695 -1.085 RESID 21 (K): HA 3.967 3.967 4.091 -0.124 RESID 21 (K): CA 59.706 59.706 58.256 1.450 RESID 21 (K): CB 32.578 32.578 31.832 0.746 RESID 21 (K): H 8.204 8.204 8.060 0.144 RESID 22 (A): N 122.873 122.873 123.040 -0.167 RESID 22 (A): HA 4.175 4.175 4.075 0.100 RESID 22 (A): CA 54.795 54.795 55.079 -0.284 RESID 22 (A): CB 19.802 19.802 18.148 1.654 RESID 22 (A): H 8.091 8.091 8.477 -0.386 RESID 23 (Y): N 118.422 118.422 119.446 -1.024 RESID 23 (Y): HA 3.949 3.949 4.080 -0.131 RESID 23 (Y): CA 60.450 60.450 60.996 -0.546 RESID 23 (Y): CB 38.541 38.541 37.994 0.547 RESID 23 (Y): H 8.527 8.527 8.096 0.431 RESID 24 (R): N 117.379 117.379 119.638 -2.259 RESID 24 (R): HA 3.462 3.462 3.473 -0.011 RESID 24 (R): CA 58.922 58.922 59.670 -0.748 RESID 24 (R): CB 29.546 29.546 30.193 -0.647 RESID 24 (R): H 7.878 7.878 7.818 0.060 RESID 25 (R): N 117.097 117.097 118.587 -1.490 RESID 25 (R): HA 4.046 4.046 3.965 0.081 RESID 25 (R): CA 59.385 59.385 59.077 0.308 RESID 25 (R): CB 30.432 30.432 29.683 0.749 RESID 25 (R): H 7.612 7.612 8.706 -1.094 RESID 26 (K): N 120.499 120.499 121.250 -0.751 RESID 26 (K): HA 4.207 4.207 4.322 -0.115 RESID 26 (K): CA 57.162 57.162 58.886 -1.724 RESID 26 (K): CB 33.115 33.115 32.517 0.598 RESID 26 (K): H 8.460 8.460 7.673 0.787 RESID 27 (A): N 122.515 122.515 122.430 0.085 RESID 27 (A): HA 3.965 3.965 4.264 -0.299 RESID 27 (A): CA 54.642 54.642 55.012 -0.370 RESID 27 (A): CB 17.297 17.297 18.605 -1.308 RESID 27 (A): H 9.009 9.009 7.843 1.166 RESID 28 (L): N 116.108 116.108 117.083 -0.975 RESID 28 (L): HA 4.140 4.140 3.905 0.235 RESID 28 (L): CA 56.816 56.816 57.981 -1.165 RESID 28 (L): CB 41.855 41.855 41.681 0.174 RESID 28 (L): H 7.149 7.149 7.594 -0.445 RESID 29 (Q): N 118.295 118.295 118.466 -0.171 RESID 29 (Q): HA 3.726 3.726 3.767 -0.041 RESID 29 (Q): CA 58.194 58.194 58.393 -0.199 RESID 29 (Q): CB 28.132 28.132 28.281 -0.149 RESID 29 (Q): H 7.552 7.552 7.535 0.017 RESID 30 (W): N 114.410 114.410 114.960 -0.550 RESID 30 (W): HA 5.111 5.111 4.689 0.422 RESID 30 (W): CA 55.313 55.313 55.975 -0.662 RESID 30 (W): CB 30.039 30.039 29.802 0.237 RESID 30 (W): H 7.713 7.713 7.145 0.568 RESID 31 (H): N 121.533 121.533 121.216 0.317 RESID 31 (H): HA 3.966 3.966 4.626 -0.660 RESID 31 (H): CA 56.612 56.612 56.772 -0.160 RESID 31 (H): CB 31.108 31.108 31.811 -0.703 RESID 31 (H): H 7.299 7.299 7.368 -0.069 RESID 32 (P): HA 4.092 4.092 4.219 -0.127 RESID 33 (D): N 120.057 120.057 119.645 0.412 RESID 33 (D): HA 4.471 4.471 4.463 0.008 RESID 33 (D): CA 56.534 56.534 56.512 0.022 RESID 33 (D): CB 39.831 39.831 40.172 -0.341 RESID 33 (D): H 10.765 10.765 8.383 2.382 RESID 34 (K): N 116.570 116.570 117.029 -0.459 RESID 34 (K): HA 4.448 4.448 4.582 -0.134 RESID 34 (K): CA 54.078 54.078 55.148 -1.070 RESID 34 (K): CB 32.455 32.455 32.111 0.344 RESID 34 (K): H 7.842 7.842 7.975 -0.133 RESID 35 (N): N 118.970 118.970 118.996 -0.026 RESID 35 (N): HA 5.291 5.291 5.051 0.240 RESID 35 (N): CA 52.021 52.021 50.287 1.734 RESID 35 (N): CB 42.197 42.197 40.062 2.135 RESID 35 (N): H 7.588 7.588 7.494 0.094 RESID 36 (P): HA 4.351 4.351 4.716 -0.365 RESID 37 (D): N 116.874 116.874 116.060 0.814 RESID 37 (D): HA 4.777 4.777 4.677 0.100 RESID 37 (D): CA 54.037 54.037 55.034 -0.997 RESID 37 (D): CB 40.812 40.812 41.551 -0.739 RESID 37 (D): H 8.521 8.521 8.569 -0.048 RESID 38 (N): N 120.484 120.484 119.566 0.918 RESID 38 (N): HA 5.108 5.108 4.942 0.166 RESID 38 (N): CA 51.780 51.780 53.108 -1.328 RESID 38 (N): CB 38.694 38.694 38.937 -0.243 RESID 38 (N): H 7.901 7.901 8.287 -0.386 RESID 39 (K): N 121.973 121.973 122.629 -0.656 RESID 39 (K): HA 4.019 4.019 4.294 -0.275 RESID 39 (K): CA 60.723 60.723 58.180 2.543 RESID 39 (K): CB 33.270 33.270 33.034 0.236 RESID 39 (K): H 8.362 8.362 8.587 -0.225 RESID 40 (E): N 119.447 119.447 122.241 -2.794 RESID 40 (E): HA 4.105 4.105 4.254 -0.149 RESID 40 (E): CA 59.812 59.812 59.519 0.293 RESID 40 (E): CB 28.577 28.577 29.278 -0.701 RESID 40 (E): H 8.746 8.746 8.763 -0.017 RESID 41 (F): N 121.498 121.498 116.630 4.868 RESID 41 (F): HA 4.171 4.171 4.250 -0.079 RESID 41 (F): CA 60.572 60.572 60.037 0.535 RESID 41 (F): CB 39.500 39.500 37.596 1.904 RESID 41 (F): H 8.273 8.273 8.221 0.052 RESID 42 (A): N 120.231 120.231 122.878 -2.647 RESID 42 (A): HA 4.111 4.111 3.323 0.788 RESID 42 (A): CA 55.076 55.076 54.459 0.617 RESID 42 (A): CB 18.116 18.116 18.017 0.099 RESID 42 (A): H 8.238 8.238 7.602 0.636 RESID 43 (E): N 117.279 117.279 118.438 -1.159 RESID 43 (E): HA 4.042 4.042 3.965 0.077 RESID 43 (E): CA 59.752 59.752 59.060 0.692 RESID 43 (E): CB 29.266 29.266 29.507 -0.241 RESID 43 (E): H 8.523 8.523 8.011 0.512 RESID 44 (K): N 119.444 119.444 120.675 -1.231 RESID 44 (K): HA 3.951 3.951 4.022 -0.071 RESID 44 (K): CA 59.450 59.450 58.960 0.490 RESID 44 (K): CB 31.606 31.606 31.891 -0.285 RESID 44 (K): H 7.356 7.356 8.233 -0.877 RESID 45 (K): N 119.401 119.401 118.283 1.118 RESID 45 (K): HA 3.600 3.600 3.975 -0.375 RESID 45 (K): CA 56.273 56.273 58.373 -2.100 RESID 45 (K): CB 29.382 29.382 31.376 -1.994 RESID 45 (K): H 7.584 7.584 7.995 -0.411 RESID 46 (F): N 121.408 121.408 121.511 -0.103 RESID 46 (F): HA 3.931 3.931 4.281 -0.350 RESID 46 (F): CA 61.562 61.562 61.597 -0.035 RESID 46 (F): CB 39.016 39.016 39.048 -0.032 RESID 46 (F): H 9.323 9.323 7.937 1.386 RESID 47 (K): N 119.512 119.512 119.258 0.254 RESID 47 (K): HA 3.913 3.913 3.956 -0.043 RESID 47 (K): CA 59.350 59.350 60.160 -0.810 RESID 47 (K): CB 31.885 31.885 32.270 -0.386 RESID 47 (K): H 8.147 8.147 8.492 -0.345 RESID 48 (E): N 119.665 119.665 118.850 0.815 RESID 48 (E): HA 4.098 4.098 4.135 -0.037 RESID 48 (E): CA 58.993 58.993 58.827 0.166 RESID 48 (E): CB 29.588 29.588 29.367 0.220 RESID 48 (E): H 7.540 7.540 7.930 -0.390 RESID 49 (V): N 120.333 120.333 120.674 -0.341 RESID 49 (V): HA 3.466 3.466 3.870 -0.404 RESID 49 (V): CA 65.620 65.620 65.386 0.234 RESID 49 (V): CB 31.791 31.791 31.799 -0.008 RESID 49 (V): H 7.727 7.727 7.886 -0.159 RESID 50 (A): N 122.082 122.082 121.922 0.160 RESID 50 (A): HA 3.941 3.941 3.809 0.132 RESID 50 (A): CA 55.097 55.097 55.472 -0.375 RESID 50 (A): CB 17.874 17.874 17.974 -0.100 RESID 50 (A): H 8.070 8.070 7.974 0.096 RESID 51 (E): N 119.977 119.977 118.026 1.951 RESID 51 (E): HA 3.819 3.819 3.945 -0.126 RESID 51 (E): CA 58.691 58.691 58.840 -0.149 RESID 51 (E): CB 29.366 29.366 29.364 0.002 RESID 51 (E): H 7.888 7.888 8.008 -0.120 RESID 52 (A): N 119.318 119.318 122.362 -3.044 RESID 52 (A): HA 4.339 4.339 3.994 0.345 RESID 52 (A): CA 52.636 52.636 54.758 -2.122 RESID 52 (A): CB 18.830 18.830 18.354 0.476 RESID 52 (A): H 7.727 7.727 7.830 -0.103 RESID 53 (Y): N 116.011 116.011 118.687 -2.676 RESID 53 (Y): HA 3.698 3.698 4.167 -0.469 RESID 53 (Y): CA 60.445 60.445 60.906 -0.461 RESID 53 (Y): CB 39.394 39.394 38.175 1.218 RESID 53 (Y): H 8.245 8.245 8.682 -0.437 RESID 54 (E): N 122.173 122.173 119.200 2.973 RESID 54 (E): HA 3.343 3.343 3.146 0.197 RESID 54 (E): CA 59.048 59.048 58.190 0.858 RESID 54 (E): CB 28.953 28.953 28.685 0.268 RESID 54 (E): H 8.125 8.125 7.352 0.773 RESID 55 (V): N 115.105 115.105 119.849 -4.744 RESID 55 (V): HA 3.428 3.428 3.660 -0.232 RESID 55 (V): CA 65.227 65.227 65.325 -0.098 RESID 55 (V): CB 31.776 31.776 31.785 -0.009 RESID 55 (V): H 6.790 6.790 7.639 -0.849 RESID 56 (L): N 111.133 111.133 117.089 -5.956 RESID 56 (L): HA 3.690 3.690 4.043 -0.353 RESID 56 (L): CA 56.259 56.259 56.754 -0.495 RESID 56 (L): CB 41.662 41.662 40.928 0.734 RESID 56 (L): H 7.737 7.737 7.510 0.227 RESID 57 (S): N 109.014 109.014 112.212 -3.198 RESID 57 (S): HA 3.960 3.960 4.276 -0.316 RESID 57 (S): CA 58.594 58.594 59.743 -1.149 RESID 57 (S): CB 63.191 63.191 63.635 -0.444 RESID 57 (S): H 7.808 7.808 7.359 0.449 RESID 58 (D): N 125.471 125.471 120.414 5.057 RESID 58 (D): HA 4.803 4.803 4.692 0.111 RESID 58 (D): CA 52.127 52.127 53.011 -0.884 RESID 58 (D): CB 43.474 43.474 42.840 0.634 RESID 58 (D): H 7.029 7.029 7.152 -0.123 RESID 59 (K): N 125.812 125.812 127.678 -1.866 RESID 59 (K): HA 3.864 3.864 3.940 -0.076 RESID 59 (K): CA 59.798 59.798 59.612 0.186 RESID 59 (K): CB 32.240 32.240 31.579 0.661 RESID 59 (K): H 8.731 8.731 8.776 -0.045 RESID 60 (H): N 116.930 116.930 120.468 -3.538 RESID 60 (H): HA 4.583 4.583 4.717 -0.134 RESID 60 (H): CA 58.451 58.451 58.874 -0.423 RESID 60 (H): CB 29.173 29.173 29.683 -0.510 RESID 60 (H): H 8.066 8.066 7.862 0.204 RESID 61 (K): N 120.552 120.552 119.065 1.487 RESID 61 (K): HA 3.892 3.892 3.911 -0.019 RESID 61 (K): CA 59.853 59.853 58.691 1.162 RESID 61 (K): CB 32.850 32.850 31.513 1.337 RESID 61 (K): H 8.593 8.593 8.632 -0.039 RESID 62 (R): N 120.957 120.957 118.993 1.964 RESID 62 (R): HA 3.710 3.710 4.046 -0.336 RESID 62 (R): CA 60.250 60.250 58.636 1.614 RESID 62 (R): CB 29.223 29.223 29.538 -0.315 RESID 62 (R): H 9.265 9.265 7.629 1.636 RESID 63 (E): N 117.661 117.661 120.051 -2.390 RESID 63 (E): HA 4.153 4.153 4.125 0.028 RESID 63 (E): CA 59.195 59.195 59.192 0.003 RESID 63 (E): CB 28.901 28.901 29.117 -0.216 RESID 63 (E): H 7.562 7.562 7.705 -0.143 RESID 64 (I): N 119.447 119.447 120.782 -1.335 RESID 64 (I): HA 3.842 3.842 3.739 0.103 RESID 64 (I): CA 63.901 63.901 63.077 0.824 RESID 64 (I): CB 37.527 37.527 36.485 1.042 RESID 64 (I): H 7.597 7.597 7.664 -0.067 RESID 65 (Y): N 122.673 122.673 121.295 1.378 RESID 65 (Y): HA 4.122 4.122 4.079 0.043 RESID 65 (Y): CA 60.929 60.929 62.359 -1.430 RESID 65 (Y): CB 38.875 38.875 38.561 0.314 RESID 65 (Y): H 8.989 8.989 8.628 0.361 RESID 66 (D): N 121.011 121.011 117.407 3.604 RESID 66 (D): HA 4.348 4.348 4.408 -0.060 RESID 66 (D): CA 56.559 56.559 57.650 -1.091 RESID 66 (D): CB 39.591 39.591 41.070 -1.479 RESID 66 (D): H 9.331 9.331 8.020 1.311 RESID 67 (R): N 117.684 117.684 118.477 -0.793 RESID 67 (R): HA 4.085 4.085 4.104 -0.019 RESID 67 (R): CA 57.509 57.509 58.627 -1.118 RESID 67 (R): CB 31.558 31.558 30.260 1.298 RESID 67 (R): H 7.452 7.452 7.828 -0.376 RESID 68 (Y): N 115.660 115.660 119.272 -3.612 RESID 68 (Y): HA 4.770 4.770 4.846 -0.076 RESID 68 (Y): CA 57.431 57.431 57.324 0.107 RESID 68 (Y): CB 40.631 40.631 39.448 1.183 RESID 68 (Y): H 8.712 8.712 8.157 0.555 RESID 69 (G): N 109.947 109.947 110.232 -0.285 RESID 69 (G): CA 44.628 44.628 46.107 -1.479 RESID 69 (G): H 8.311 8.311 7.862 0.449 RESID 70 (R): N 120.184 120.184 119.927 0.257 RESID 70 (R): HA 4.168 4.168 4.056 0.112 RESID 70 (R): CA 58.824 58.824 56.718 2.106 RESID 70 (R): CB 30.187 30.187 29.778 0.409 RESID 70 (R): H 8.756 8.756 8.187 0.569 N HA C CA CB H RESID 4 (Y): -1.090 0.346 ----- -3.032 0.129 0.256 RESID 5 (Y): 0.320 -0.177 ----- 3.075 0.348 -0.216 RESID 6 (E): 1.836 0.090 ----- 0.069 0.063 0.522 RESID 7 (I): 4.984 -0.255 ----- 0.571 -0.065 0.231 RESID 8 (L): -4.256 -0.088 ----- -2.354 -2.515 -0.899 RESID 9 (D): 6.184 -0.334 ----- -0.258 -3.246 -0.235 RESID 10 (V): -3.553 0.300 ----- -1.096 0.323 0.395 RESID 11 (P): ----- -1.061 ----- ----- ----- ----- RESID 12 (R): -0.887 0.178 ----- -1.415 0.323 -0.598 RESID 13 (S): -7.669 -0.075 ----- -3.237 -0.573 -0.822 RESID 14 (A): 0.237 -0.105 ----- 0.474 0.404 -0.098 RESID 15 (S): 1.995 0.242 ----- -0.575 0.980 0.909 RESID 16 (A): -3.484 0.037 ----- 0.139 -0.545 0.156 RESID 17 (D): 0.217 0.157 ----- -1.072 0.160 0.340 RESID 18 (D): 1.373 -0.115 ----- 0.048 -0.755 0.274 RESID 19 (I): 1.052 -0.116 ----- -0.079 -0.327 -0.002 RESID 20 (K): 0.937 0.307 ----- 0.443 -0.050 -0.222 RESID 21 (K): -1.085 -0.124 ----- 1.450 0.746 0.144 RESID 22 (A): -0.167 0.100 ----- -0.284 1.654 -0.386 RESID 23 (Y): -1.024 -0.131 ----- -0.546 0.547 0.431 RESID 24 (R): -2.259 -0.011 ----- -0.748 -0.647 0.060 RESID 25 (R): -1.490 0.081 ----- 0.308 0.749 -1.094 RESID 26 (K): -0.751 -0.115 ----- -1.724 0.598 0.787 RESID 27 (A): 0.085 -0.299 ----- -0.370 -1.308 1.166 RESID 28 (L): -0.975 0.235 ----- -1.165 0.174 -0.445 RESID 29 (Q): -0.171 -0.041 ----- -0.199 -0.149 0.017 RESID 30 (W): -0.550 0.422 ----- -0.662 0.237 0.568 RESID 31 (H): 0.317 -0.660 ----- -0.160 -0.703 -0.069 RESID 32 (P): ----- -0.127 ----- ----- ----- ----- RESID 33 (D): 0.412 0.008 ----- 0.022 -0.341 2.382 RESID 34 (K): -0.459 -0.134 ----- -1.070 0.344 -0.133 RESID 35 (N): -0.026 0.240 ----- 1.734 2.135 0.094 RESID 36 (P): ----- -0.365 ----- ----- ----- ----- RESID 37 (D): 0.814 0.100 ----- -0.997 -0.739 -0.048 RESID 38 (N): 0.918 0.166 ----- -1.328 -0.243 -0.386 RESID 39 (K): -0.656 -0.275 ----- 2.543 0.236 -0.225 RESID 40 (E): -2.794 -0.149 ----- 0.293 -0.701 -0.017 RESID 41 (F): 4.868 -0.079 ----- 0.535 1.904 0.052 RESID 42 (A): -2.647 0.788 ----- 0.617 0.099 0.636 RESID 43 (E): -1.159 0.077 ----- 0.692 -0.241 0.512 RESID 44 (K): -1.231 -0.071 ----- 0.490 -0.285 -0.877 RESID 45 (K): 1.118 -0.375 ----- -2.100 -1.994 -0.411 RESID 46 (F): -0.103 -0.350 ----- -0.035 -0.032 1.386 RESID 47 (K): 0.254 -0.043 ----- -0.810 -0.386 -0.345 RESID 48 (E): 0.815 -0.037 ----- 0.166 0.220 -0.390 RESID 49 (V): -0.341 -0.404 ----- 0.234 -0.008 -0.159 RESID 50 (A): 0.160 0.132 ----- -0.375 -0.100 0.096 RESID 51 (E): 1.951 -0.126 ----- -0.149 0.002 -0.120 RESID 52 (A): -3.044 0.345 ----- -2.122 0.476 -0.103 RESID 53 (Y): -2.676 -0.469 ----- -0.461 1.218 -0.437 RESID 54 (E): 2.973 0.197 ----- 0.858 0.268 0.773 RESID 55 (V): -4.744 -0.232 ----- -0.098 -0.009 -0.849 RESID 56 (L): -5.956 -0.353 ----- -0.495 0.734 0.227 RESID 57 (S): -3.198 -0.316 ----- -1.149 -0.444 0.449 RESID 58 (D): 5.057 0.111 ----- -0.884 0.634 -0.123 RESID 59 (K): -1.866 -0.076 ----- 0.186 0.661 -0.045 RESID 60 (H): -3.538 -0.134 ----- -0.423 -0.510 0.204 RESID 61 (K): 1.487 -0.019 ----- 1.162 1.337 -0.039 RESID 62 (R): 1.964 -0.336 ----- 1.614 -0.315 1.636 RESID 63 (E): -2.390 0.028 ----- 0.003 -0.216 -0.143 RESID 64 (I): -1.335 0.103 ----- 0.824 1.042 -0.067 RESID 65 (Y): 1.378 0.043 ----- -1.430 0.314 0.361 RESID 66 (D): 3.604 -0.060 ----- -1.091 -1.479 1.311 RESID 67 (R): -0.793 -0.019 ----- -1.118 1.298 -0.376 RESID 68 (Y): -3.612 -0.076 ----- 0.107 1.183 0.555 RESID 69 (G): -0.285 ----- ----- -1.479 ----- 0.449 RESID 70 (R): 0.257 0.112 ----- 2.106 0.409 0.569 DATA CS_STAT_INFO N RMS: 2.867 ppm Count: 66 Average Difference: 0.151 +/- 2.885 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 70 Average Difference: 0.026 +/- 0.292 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: 1.228 ppm Count: 65 Average Difference: 0.280 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 0.936 ppm Count: 64 Average Difference: -0.075 +/- 0.940 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 65 Average Difference: -0.134 +/- 0.624 ppm