For BMRB entry 19215: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 121.426 -0.956 RESID 2 (Y): C 176.535 176.535 175.792 0.743 RESID 2 (Y): CA 55.995 55.995 57.135 -1.140 RESID 2 (Y): CB 37.313 37.313 40.291 -2.978 RESID 2 (Y): H 7.951 7.951 8.097 -0.146 RESID 3 (I): N 118.307 118.307 122.252 -3.945 RESID 3 (I): CA 58.968 58.968 60.982 -2.014 RESID 3 (I): CB 38.074 38.074 36.091 1.983 RESID 3 (I): H 8.381 8.381 8.439 -0.058 RESID 5 (E): N 118.785 118.785 121.404 -2.619 RESID 5 (E): HA 4.255 4.255 4.380 -0.125 RESID 5 (E): C 176.267 176.267 175.737 0.530 RESID 5 (E): CA 55.959 55.959 56.371 -0.412 RESID 5 (E): CB 30.034 30.034 30.432 -0.398 RESID 5 (E): H 7.710 7.710 8.503 -0.793 RESID 6 (A): N 131.546 131.546 123.993 7.553 RESID 6 (A): HA 3.575 3.575 4.147 -0.572 RESID 6 (A): CA 50.959 50.959 51.822 -0.863 RESID 6 (A): CB 14.389 14.389 17.681 -3.292 RESID 6 (A): H 8.338 8.338 7.886 0.452 RESID 8 (R): N 126.915 126.915 124.348 2.567 RESID 8 (R): HA 4.070 4.070 4.630 -0.560 RESID 8 (R): C 175.110 175.110 175.038 0.072 RESID 8 (R): CA 54.699 54.699 55.507 -0.808 RESID 8 (R): CB 28.078 28.078 31.163 -3.085 RESID 8 (R): H 8.725 8.725 8.539 0.186 RESID 9 (D): N 123.653 123.653 123.209 0.444 RESID 9 (D): C 178.015 178.015 176.822 1.193 RESID 9 (D): CA 52.747 52.747 54.758 -2.011 RESID 9 (D): CB 40.844 40.844 41.240 -0.396 RESID 9 (D): H 8.432 8.432 8.515 -0.083 RESID 10 (G): N 111.908 111.908 108.363 3.545 RESID 10 (G): C 174.822 174.822 175.006 -0.184 RESID 10 (G): CA 45.244 45.244 45.312 -0.069 RESID 10 (G): H 9.727 9.727 8.142 1.585 RESID 11 (Q): N 118.395 118.395 119.238 -0.843 RESID 11 (Q): C 174.711 174.711 174.026 0.685 RESID 11 (Q): CA 53.398 53.398 55.476 -2.078 RESID 11 (Q): CB 30.306 30.306 29.725 0.581 RESID 11 (Q): H 8.416 8.416 7.697 0.719 RESID 12 (A): N 121.020 121.020 126.060 -5.040 RESID 12 (A): HA 4.943 4.943 4.503 0.440 RESID 12 (A): C 177.990 177.990 175.565 2.425 RESID 12 (A): CA 50.511 50.511 51.056 -0.545 RESID 12 (A): CB 20.147 20.147 21.084 -0.937 RESID 12 (A): H 7.933 7.933 8.344 -0.411 RESID 13 (Y): N 121.755 121.755 116.386 5.369 RESID 13 (Y): C 175.519 175.519 173.149 2.370 RESID 13 (Y): CA 59.090 59.090 53.912 5.178 RESID 13 (Y): CB 43.180 43.180 39.736 3.443 RESID 13 (Y): H 9.575 9.575 8.323 1.252 RESID 14 (V): N 112.251 112.251 120.181 -7.930 RESID 14 (V): C 174.074 174.074 175.344 -1.270 RESID 14 (V): CA 59.090 59.090 59.599 -0.509 RESID 14 (V): CB 32.750 32.750 35.388 -2.638 RESID 14 (V): H 9.659 9.659 8.983 0.676 RESID 15 (R): N 124.657 124.657 122.536 2.121 RESID 15 (R): C 174.948 174.948 175.599 -0.651 RESID 15 (R): CA 53.520 53.520 55.235 -1.715 RESID 15 (R): CB 32.533 32.533 29.852 2.682 RESID 15 (R): H 8.503 8.503 8.510 -0.007 RESID 16 (K): N 128.240 128.240 124.821 3.419 RESID 16 (K): C 175.974 175.974 175.358 0.616 RESID 16 (K): CA 55.776 55.776 55.435 0.341 RESID 16 (K): CB 36.553 36.553 35.652 0.901 RESID 16 (K): H 9.052 9.052 8.648 0.404 RESID 17 (D): N 130.562 130.562 124.366 6.196 RESID 17 (D): C 175.822 175.822 176.210 -0.388 RESID 17 (D): CA 56.447 56.447 54.462 1.985 RESID 17 (D): CB 40.192 40.192 39.429 0.763 RESID 17 (D): H 10.886 10.886 8.902 1.984 RESID 18 (G): N 104.754 104.754 104.201 0.553 RESID 18 (G): C 173.104 173.104 173.150 -0.046 RESID 18 (G): CA 45.244 45.244 44.984 0.260 RESID 18 (G): H 9.353 9.353 8.227 1.126 RESID 19 (E): N 117.501 117.501 118.251 -0.750 RESID 19 (E): HA 4.648 4.648 3.733 0.915 RESID 19 (E): C 176.166 176.166 174.917 1.249 RESID 19 (E): CA 53.865 53.865 54.107 -0.242 RESID 19 (E): CB 33.130 33.130 33.013 0.117 RESID 19 (E): H 7.813 7.813 8.158 -0.345 RESID 20 (W): N 122.768 122.768 122.065 0.703 RESID 20 (W): HA 4.667 4.667 5.066 -0.399 RESID 20 (W): C 176.302 176.302 176.729 -0.427 RESID 20 (W): CA 55.878 55.878 55.495 0.383 RESID 20 (W): CB 29.545 29.545 29.294 0.251 RESID 20 (W): H 9.094 9.094 7.619 1.476 RESID 21 (V): N 123.071 123.071 119.878 3.193 RESID 21 (V): HA 4.985 4.985 4.614 0.371 RESID 21 (V): C 175.640 175.640 175.027 0.613 RESID 21 (V): CA 59.537 59.537 59.917 -0.380 RESID 21 (V): CB 34.651 34.651 34.773 -0.122 RESID 21 (V): H 9.868 9.868 8.599 1.269 RESID 22 (L): N 127.193 127.193 127.449 -0.256 RESID 22 (L): HA 4.422 4.422 4.690 -0.268 RESID 22 (L): C 179.268 179.268 178.651 0.617 RESID 22 (L): CA 55.634 55.634 54.946 0.688 RESID 22 (L): CB 41.279 41.279 42.220 -0.941 RESID 22 (L): H 8.812 8.812 8.864 -0.052 RESID 23 (L): N 126.386 126.386 124.761 1.625 RESID 23 (L): C 178.844 178.844 178.269 0.575 RESID 23 (L): CA 57.403 57.403 57.623 -0.221 RESID 23 (L): CB 41.061 41.061 41.666 -0.605 RESID 23 (L): H 8.562 8.562 8.652 -0.090 RESID 24 (S): N 113.100 113.100 116.611 -3.511 RESID 24 (S): HA 4.621 4.621 4.136 0.485 RESID 24 (S): C 176.676 176.676 176.130 0.546 RESID 24 (S): CA 60.960 60.960 61.467 -0.507 RESID 24 (S): CB 61.650 61.650 62.863 -1.213 RESID 24 (S): H 9.098 9.098 8.661 0.437 RESID 25 (T): N 116.715 116.715 114.849 1.866 RESID 25 (T): HA 3.915 3.915 4.173 -0.258 RESID 25 (T): CA 64.599 64.599 64.932 -0.333 RESID 25 (T): CB 68.657 68.657 68.856 -0.199 RESID 25 (T): H 7.238 7.238 8.004 -0.766 RESID 26 (F): N 118.488 118.488 121.003 -2.515 RESID 26 (F): HA 4.110 4.110 4.604 -0.494 RESID 26 (F): C 176.181 176.181 176.092 0.089 RESID 26 (F): CA 58.627 58.627 59.042 -0.415 RESID 26 (F): CB 39.793 39.793 39.952 -0.159 RESID 26 (F): H 7.945 7.945 8.000 -0.055 RESID 27 (L): N 118.525 118.525 120.061 -1.536 RESID 27 (L): HA 4.523 4.523 4.148 0.375 RESID 27 (L): C 177.752 177.752 177.816 -0.064 RESID 27 (L): CA 54.679 54.679 55.636 -0.957 RESID 27 (L): CB 41.333 41.333 42.688 -1.355 RESID 27 (L): H 7.290 7.290 7.838 -0.548 RESID 28 (G): N 108.823 108.823 105.882 2.941 RESID 28 (G): C 174.630 174.630 174.525 0.105 RESID 28 (G): CA 45.374 45.374 44.667 0.707 RESID 28 (G): H 8.242 8.242 8.227 0.015 RESID 29 (S): N 116.210 116.210 117.097 -0.887 RESID 29 (S): HA 4.626 4.626 3.965 0.661 RESID 29 (S): C 175.312 175.312 175.010 0.302 RESID 29 (S): CA 57.992 57.992 60.516 -2.524 RESID 29 (S): CB 63.605 63.605 62.454 1.151 RESID 29 (S): H 8.310 8.310 8.563 -0.253 RESID 30 (S): N 118.892 118.892 114.690 4.202 RESID 30 (S): HA 4.597 4.597 4.195 0.402 RESID 30 (S): C 175.479 175.479 174.868 0.611 RESID 30 (S): CA 58.582 58.582 60.039 -1.457 RESID 30 (S): CB 63.605 63.605 62.777 0.828 RESID 30 (S): H 8.593 8.593 8.759 -0.166 RESID 31 (G): N 111.354 111.354 105.641 5.713 RESID 31 (G): C 174.428 174.428 174.665 -0.237 RESID 31 (G): CA 45.456 45.456 45.544 -0.088 RESID 31 (G): H 8.584 8.584 8.225 0.359 RESID 32 (N): N 119.486 119.486 114.805 4.681 RESID 32 (N): HA 4.817 4.817 4.318 0.499 RESID 32 (N): C 175.928 175.928 175.701 0.227 RESID 32 (N): CA 53.215 53.215 55.194 -1.979 RESID 32 (N): CB 38.780 38.780 37.474 1.306 RESID 32 (N): H 8.393 8.393 8.470 -0.077 RESID 33 (E): N 122.031 122.031 119.424 2.607 RESID 33 (E): HA 4.271 4.271 3.897 0.374 RESID 33 (E): CA 57.426 57.426 59.428 -2.002 RESID 33 (E): CB 29.328 29.328 29.427 -0.099 RESID 33 (E): H 8.711 8.711 8.085 0.626 RESID 34 (Q): N 120.866 120.866 115.182 5.684 RESID 34 (Q): HA 4.271 4.271 4.347 -0.076 RESID 34 (Q): CA 56.226 56.226 57.803 -1.577 RESID 34 (Q): CB 28.839 28.839 28.729 0.110 RESID 34 (Q): H 8.438 8.438 7.790 0.648 RESID 35 (E): N 122.323 122.323 118.587 3.736 RESID 35 (E): HA 4.319 4.319 4.226 0.093 RESID 35 (E): C 177.176 177.176 178.234 -1.058 RESID 35 (E): CA 56.996 56.996 58.333 -1.337 RESID 35 (E): CB 29.545 29.545 29.905 -0.360 RESID 35 (E): H 8.424 8.424 7.597 0.827 RESID 36 (L): N 122.904 122.904 117.802 5.102 RESID 36 (L): HA 4.319 4.319 4.311 0.008 RESID 36 (L): CA 55.898 55.898 57.515 -1.617 RESID 36 (L): CB 41.496 41.496 41.843 -0.347 RESID 36 (L): H 8.342 8.342 7.456 0.886 RESID 38 (E): N 121.931 121.931 119.080 2.851 RESID 38 (E): HA 4.396 4.396 4.063 0.333 RESID 38 (E): C 177.318 177.318 178.349 -1.031 RESID 38 (E): CA 56.366 56.366 59.450 -3.084 RESID 38 (E): CB 29.328 29.328 29.199 0.129 RESID 38 (E): H 8.342 8.342 7.870 0.472 RESID 39 (L): N 123.317 123.317 118.607 4.710 RESID 39 (L): HA 4.348 4.348 2.330 2.018 RESID 39 (L): CA 56.833 56.833 56.877 -0.044 RESID 39 (L): CB 41.387 41.387 40.985 0.402 RESID 39 (L): H 8.342 8.342 7.464 0.878 RESID 40 (D): N 119.726 119.726 118.440 1.286 RESID 40 (D): HA 4.571 4.571 4.265 0.306 RESID 40 (D): CA 55.589 55.589 56.746 -1.157 RESID 40 (D): H 8.530 8.530 7.347 1.183 RESID 41 (K): N 121.200 121.200 118.388 2.812 RESID 41 (K): HA 4.164 4.164 4.149 0.015 RESID 41 (K): CA 58.220 58.220 58.608 -0.388 RESID 41 (K): H 8.145 8.145 7.312 0.833 RESID 42 (W): N 120.615 120.615 119.037 1.578 RESID 42 (W): HA 4.597 4.597 4.455 0.142 RESID 42 (W): C 177.641 177.641 178.544 -0.903 RESID 42 (W): CA 58.561 58.561 58.803 -0.242 RESID 42 (W): CB 28.839 28.839 27.751 1.088 RESID 42 (W): H 8.025 8.025 8.010 0.015 RESID 43 (A): N 122.056 122.056 121.127 0.929 RESID 43 (A): HA 4.140 4.140 4.186 -0.046 RESID 43 (A): C 172.776 172.776 179.510 -6.734 RESID 43 (A): CA 54.864 54.864 55.485 -0.621 RESID 43 (A): CB 17.974 17.974 17.978 -0.004 RESID 43 (A): H 8.199 8.199 7.904 0.295 RESID 44 (S): N 113.378 113.378 115.905 -2.527 RESID 44 (S): HA 4.376 4.376 4.187 0.189 RESID 44 (S): C 176.767 176.767 176.802 -0.035 RESID 44 (S): CA 60.980 60.980 62.430 -1.450 RESID 44 (S): CB 62.410 62.410 62.859 -0.449 RESID 44 (S): H 8.210 8.210 7.765 0.445 RESID 45 (L): N 123.425 123.425 118.746 4.679 RESID 45 (L): HA 4.194 4.194 4.106 0.088 RESID 45 (L): CA 57.606 57.606 57.597 0.009 RESID 45 (L): CB 41.170 41.170 41.588 -0.418 RESID 45 (L): H 7.906 7.906 7.389 0.517 RESID 46 (W): N 118.572 118.572 121.538 -2.966 RESID 46 (W): HA 4.655 4.655 4.624 0.031 RESID 46 (W): C 177.838 177.838 178.878 -1.040 RESID 46 (W): CA 58.907 58.907 61.683 -2.776 RESID 46 (W): CB 29.219 29.219 29.756 -0.537 RESID 46 (W): H 8.043 8.043 8.438 -0.395 RESID 47 (N): N 116.564 116.564 118.562 -1.998 RESID 47 (N): HA 4.626 4.626 4.528 0.098 RESID 47 (N): C 176.904 176.904 177.775 -0.871 RESID 47 (N): CA 55.045 55.045 55.766 -0.721 RESID 47 (N): CB 38.563 38.563 38.115 0.448 RESID 47 (N): H 8.174 8.174 8.961 -0.787 RESID 48 (W): N 121.421 121.421 121.851 -0.430 RESID 48 (W): HA 4.367 4.367 4.426 -0.059 RESID 48 (W): CA 59.517 59.517 58.757 0.760 RESID 48 (W): CB 28.893 28.893 27.961 0.932 RESID 48 (W): H 8.145 8.145 7.926 0.219 RESID 49 (F): N 118.299 118.299 119.164 -0.865 RESID 49 (F): HA 4.252 4.252 4.263 -0.011 RESID 49 (F): C 175.565 175.565 176.079 -0.514 RESID 49 (F): CA 58.887 58.887 58.689 0.198 RESID 49 (F): CB 38.671 38.671 38.290 0.381 RESID 49 (F): H 8.036 8.036 7.464 0.572 RESID 50 (N): N 118.836 118.836 119.235 -0.399 RESID 50 (N): HA 4.626 4.626 4.117 0.509 RESID 50 (N): C 176.439 176.439 176.828 -0.389 RESID 50 (N): CA 53.215 53.215 55.621 -2.406 RESID 50 (N): CB 38.128 38.128 38.745 -0.617 RESID 50 (N): H 7.795 7.795 7.762 0.033 RESID 51 (I): N 120.218 120.218 116.884 3.334 RESID 51 (I): HA 3.791 3.791 4.159 -0.368 RESID 51 (I): C 177.202 177.202 176.767 0.435 RESID 51 (I): CA 63.102 63.102 64.052 -0.950 RESID 51 (I): CB 37.367 37.367 37.525 -0.158 RESID 51 (I): H 8.147 8.147 7.604 0.543 RESID 52 (T): N 115.352 115.352 111.609 3.743 RESID 52 (T): HA 4.031 4.031 4.034 -0.003 RESID 52 (T): C 176.095 176.095 176.629 -0.534 RESID 52 (T): CA 65.148 65.148 65.306 -0.158 RESID 52 (T): CB 68.277 68.277 68.983 -0.706 RESID 52 (T): H 8.009 8.009 7.557 0.452 RESID 53 (N): N 119.874 119.874 120.973 -1.099 RESID 53 (N): HA 4.636 4.636 4.636 -0.000 RESID 53 (N): C 176.530 176.530 177.606 -1.076 RESID 53 (N): CA 54.457 54.457 56.401 -1.944 RESID 53 (N): CB 37.802 37.802 38.439 -0.637 RESID 53 (N): H 7.972 7.972 8.074 -0.102 RESID 54 (W): N 120.192 120.192 118.245 1.947 RESID 54 (W): HA 4.655 4.655 4.705 -0.050 RESID 54 (W): CA 58.643 58.643 57.754 0.889 RESID 54 (W): CB 29.165 29.165 28.161 1.004 RESID 54 (W): H 7.897 7.897 7.540 0.357 RESID 55 (L): N 118.354 118.354 122.206 -3.852 RESID 55 (L): HA 4.088 4.088 3.885 0.203 RESID 55 (L): C 177.975 177.975 178.413 -0.438 RESID 55 (L): CA 56.470 56.470 58.675 -2.205 RESID 55 (L): CB 40.898 40.898 41.233 -0.335 RESID 55 (L): H 7.931 7.931 7.702 0.229 RESID 56 (W): N 118.335 118.335 118.276 0.059 RESID 56 (W): HA 4.367 4.367 4.289 0.078 RESID 56 (W): C 176.863 176.863 178.210 -1.347 RESID 56 (W): CA 59.070 59.070 60.418 -1.348 RESID 56 (W): CB 28.839 28.839 29.113 -0.274 RESID 56 (W): H 7.665 7.665 7.360 0.305 RESID 57 (Y): N 116.808 116.808 119.595 -2.787 RESID 57 (Y): HA 4.172 4.172 4.316 -0.144 RESID 57 (Y): C 176.085 176.085 177.630 -1.545 RESID 57 (Y): CA 59.865 59.865 61.228 -1.363 RESID 57 (Y): CB 38.563 38.563 39.026 -0.463 RESID 57 (Y): H 7.578 7.578 7.671 -0.093 RESID 58 (I): N 115.526 115.526 116.781 -1.255 RESID 58 (I): HA 4.265 4.265 3.877 0.388 RESID 58 (I): C 174.782 174.782 176.626 -1.844 RESID 58 (I): CA 60.940 60.940 63.408 -2.468 RESID 58 (I): CB 38.182 38.182 38.663 -0.481 RESID 58 (I): H 7.586 7.586 8.489 -0.903 N HA C CA CB H RESID 3 (I): -3.945 ----- ----- -2.014 1.983 -0.058 RESID 5 (E): -2.619 -0.125 0.530 -0.412 -0.398 -0.793 RESID 6 (A): 7.553 -0.572 ----- -0.863 -3.292 0.452 RESID 8 (R): 2.567 -0.560 0.072 -0.808 -3.085 0.186 RESID 9 (D): 0.444 ----- 1.193 -2.011 -0.396 -0.083 RESID 10 (G): 3.545 ----- -0.184 -0.069 ----- 1.585 RESID 11 (Q): -0.843 ----- 0.685 -2.078 0.581 0.719 RESID 12 (A): -5.040 0.440 2.425 -0.545 -0.937 -0.411 RESID 13 (Y): 5.369 ----- 2.370 5.178 3.443 1.252 RESID 14 (V): -7.930 ----- -1.270 -0.509 -2.638 0.676 RESID 15 (R): 2.121 ----- -0.651 -1.715 2.682 -0.007 RESID 16 (K): 3.419 ----- 0.616 0.341 0.901 0.404 RESID 17 (D): 6.196 ----- -0.388 1.985 0.763 1.984 RESID 18 (G): 0.553 ----- -0.046 0.260 ----- 1.126 RESID 19 (E): -0.750 0.915 1.249 -0.242 0.117 -0.345 RESID 20 (W): 0.703 -0.399 -0.427 0.383 0.251 1.476 RESID 21 (V): 3.193 0.371 0.613 -0.380 -0.122 1.269 RESID 22 (L): -0.256 -0.268 0.617 0.688 -0.941 -0.052 RESID 23 (L): 1.625 ----- 0.575 -0.221 -0.605 -0.090 RESID 24 (S): -3.511 0.485 0.546 -0.507 -1.213 0.437 RESID 25 (T): 1.866 -0.258 ----- -0.333 -0.199 -0.766 RESID 26 (F): -2.515 -0.494 0.089 -0.415 -0.159 -0.055 RESID 27 (L): -1.536 0.375 -0.064 -0.957 -1.355 -0.548 RESID 28 (G): 2.941 ----- 0.105 0.707 ----- 0.015 RESID 29 (S): -0.887 0.661 0.302 -2.524 1.151 -0.253 RESID 30 (S): 4.202 0.402 0.611 -1.457 0.828 -0.166 RESID 31 (G): 5.713 ----- -0.237 -0.088 ----- 0.359 RESID 32 (N): 4.681 0.499 0.227 -1.979 1.306 -0.077 RESID 33 (E): 2.607 0.374 ----- -2.002 -0.099 0.626 RESID 34 (Q): 5.684 -0.076 ----- -1.577 0.110 0.648 RESID 35 (E): 3.736 0.093 -1.058 -1.337 -0.360 0.827 RESID 36 (L): 5.102 0.008 ----- -1.617 -0.347 0.886 RESID 38 (E): 2.851 0.333 -1.031 -3.084 0.129 0.472 RESID 39 (L): 4.710 2.018 ----- -0.044 0.402 0.878 RESID 40 (D): 1.286 0.306 ----- -1.157 ----- 1.183 RESID 41 (K): 2.812 0.015 ----- -0.388 ----- 0.833 RESID 42 (W): 1.578 0.142 -0.903 -0.242 1.088 0.015 RESID 43 (A): 0.929 -0.046 -6.734 -0.621 -0.004 0.295 RESID 44 (S): -2.527 0.189 -0.035 -1.450 -0.449 0.445 RESID 45 (L): 4.679 0.088 ----- 0.009 -0.418 0.517 RESID 46 (W): -2.966 0.031 -1.040 -2.776 -0.537 -0.395 RESID 47 (N): -1.998 0.098 -0.871 -0.721 0.448 -0.787 RESID 48 (W): -0.430 -0.059 ----- 0.760 0.932 0.219 RESID 49 (F): -0.865 -0.011 -0.514 0.198 0.381 0.572 RESID 50 (N): -0.399 0.509 -0.389 -2.406 -0.617 0.033 RESID 51 (I): 3.334 -0.368 0.435 -0.950 -0.158 0.543 RESID 52 (T): 3.743 -0.003 -0.534 -0.158 -0.706 0.452 RESID 53 (N): -1.099 -0.000 -1.076 -1.944 -0.637 -0.102 RESID 54 (W): 1.947 -0.050 ----- 0.889 1.004 0.357 RESID 55 (L): -3.852 0.203 -0.438 -2.205 -0.335 0.229 RESID 56 (W): 0.059 0.078 -1.347 -1.348 -0.274 0.305 RESID 57 (Y): -2.787 -0.144 -1.545 -1.363 -0.463 -0.093 RESID 58 (I): -1.255 0.388 -1.844 -2.468 -0.481 -0.903 DATA CS_STAT_INFO N RMS: 3.365 ppm Count: 54 Average Difference: -0.977 +/- 3.250 ppm DATA CS_STAT_INFO HA RMS: 0.464 ppm Count: 44 Average Difference: -0.166 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.385 ppm Count: 42 Average Difference: 0.205 +/- 1.386 ppm DATA CS_STAT_INFO CA RMS: 1.516 ppm Count: 54 Average Difference: 0.736 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 48 Average Difference: 0.119 +/- 1.274 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 54 Average Difference: -0.299 +/- 0.623 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 120.327 0.143 RESID 2 (Y): C 176.535 176.535 176.162 0.373 RESID 2 (Y): CA 55.995 55.995 57.491 -1.496 RESID 2 (Y): CB 37.313 37.313 39.386 -2.072 RESID 2 (Y): H 7.951 7.951 8.010 -0.059 RESID 3 (I): N 118.307 118.307 116.409 1.898 RESID 3 (I): CA 58.968 58.968 61.766 -2.798 RESID 3 (I): CB 38.074 38.074 36.910 1.164 RESID 3 (I): H 8.381 8.381 8.156 0.225 RESID 5 (E): N 118.785 118.785 121.120 -2.335 RESID 5 (E): HA 4.255 4.255 4.333 -0.078 RESID 5 (E): C 176.267 176.267 175.941 0.326 RESID 5 (E): CA 55.959 55.959 56.301 -0.342 RESID 5 (E): CB 30.034 30.034 30.129 -0.095 RESID 5 (E): H 7.710 7.710 8.348 -0.638 RESID 6 (A): N 131.546 131.546 123.290 8.256 RESID 6 (A): HA 3.575 3.575 4.137 -0.562 RESID 6 (A): CA 50.959 50.959 51.837 -0.878 RESID 6 (A): CB 14.389 14.389 17.136 -2.747 RESID 6 (A): H 8.338 8.338 7.798 0.540 RESID 8 (R): N 126.915 126.915 124.588 2.327 RESID 8 (R): HA 4.070 4.070 4.663 -0.593 RESID 8 (R): C 175.110 175.110 175.298 -0.188 RESID 8 (R): CA 54.699 54.699 55.383 -0.684 RESID 8 (R): CB 28.078 28.078 29.950 -1.872 RESID 8 (R): H 8.725 8.725 8.263 0.462 RESID 9 (D): N 123.653 123.653 123.219 0.434 RESID 9 (D): C 178.015 178.015 177.254 0.761 RESID 9 (D): CA 52.747 52.747 54.526 -1.779 RESID 9 (D): CB 40.844 40.844 41.431 -0.587 RESID 9 (D): H 8.432 8.432 8.632 -0.200 RESID 10 (G): N 111.908 111.908 108.141 3.767 RESID 10 (G): C 174.822 174.822 174.683 0.139 RESID 10 (G): CA 45.244 45.244 45.297 -0.053 RESID 10 (G): H 9.727 9.727 8.573 1.154 RESID 11 (Q): N 118.395 118.395 119.665 -1.270 RESID 11 (Q): C 174.711 174.711 174.374 0.337 RESID 11 (Q): CA 53.398 53.398 54.727 -1.329 RESID 11 (Q): CB 30.306 30.306 30.672 -0.366 RESID 11 (Q): H 8.416 8.416 8.099 0.317 RESID 12 (A): N 121.020 121.020 123.432 -2.412 RESID 12 (A): HA 4.943 4.943 4.590 0.353 RESID 12 (A): C 177.990 177.990 175.372 2.618 RESID 12 (A): CA 50.511 50.511 51.021 -0.510 RESID 12 (A): CB 20.147 20.147 20.237 -0.090 RESID 12 (A): H 7.933 7.933 8.555 -0.622 RESID 13 (Y): N 121.755 121.755 117.252 4.503 RESID 13 (Y): C 175.519 175.519 173.576 1.943 RESID 13 (Y): CA 59.090 59.090 55.638 3.453 RESID 13 (Y): CB 43.180 43.180 40.328 2.852 RESID 13 (Y): H 9.575 9.575 7.642 1.933 RESID 14 (V): N 112.251 112.251 120.098 -7.847 RESID 14 (V): C 174.074 174.074 174.858 -0.784 RESID 14 (V): CA 59.090 59.090 59.109 -0.019 RESID 14 (V): CB 32.750 32.750 35.559 -2.809 RESID 14 (V): H 9.659 9.659 8.687 0.972 RESID 15 (R): N 124.657 124.657 122.170 2.487 RESID 15 (R): C 174.948 174.948 175.414 -0.466 RESID 15 (R): CA 53.520 53.520 54.248 -0.728 RESID 15 (R): CB 32.533 32.533 29.611 2.922 RESID 15 (R): H 8.503 8.503 8.440 0.063 RESID 16 (K): N 128.240 128.240 125.530 2.710 RESID 16 (K): C 175.974 175.974 175.676 0.298 RESID 16 (K): CA 55.776 55.776 55.689 0.087 RESID 16 (K): CB 36.553 36.553 34.715 1.838 RESID 16 (K): H 9.052 9.052 8.059 0.993 RESID 17 (D): N 130.562 130.562 125.810 4.752 RESID 17 (D): C 175.822 175.822 176.281 -0.459 RESID 17 (D): CA 56.447 56.447 54.696 1.751 RESID 17 (D): CB 40.192 40.192 40.037 0.155 RESID 17 (D): H 10.886 10.886 8.940 1.946 RESID 18 (G): N 104.754 104.754 104.622 0.132 RESID 18 (G): C 173.104 173.104 173.194 -0.090 RESID 18 (G): CA 45.244 45.244 45.151 0.093 RESID 18 (G): H 9.353 9.353 8.314 1.039 RESID 19 (E): N 117.501 117.501 118.376 -0.875 RESID 19 (E): HA 4.648 4.648 3.874 0.774 RESID 19 (E): C 176.166 176.166 175.345 0.821 RESID 19 (E): CA 53.865 53.865 53.983 -0.118 RESID 19 (E): CB 33.130 33.130 32.997 0.133 RESID 19 (E): H 7.813 7.813 7.782 0.031 RESID 20 (W): N 122.768 122.768 123.074 -0.306 RESID 20 (W): HA 4.667 4.667 5.139 -0.472 RESID 20 (W): C 176.302 176.302 176.534 -0.232 RESID 20 (W): CA 55.878 55.878 56.333 -0.455 RESID 20 (W): CB 29.545 29.545 29.533 0.012 RESID 20 (W): H 9.094 9.094 7.672 1.422 RESID 21 (V): N 123.071 123.071 123.239 -0.168 RESID 21 (V): HA 4.985 4.985 4.412 0.574 RESID 21 (V): C 175.640 175.640 175.424 0.216 RESID 21 (V): CA 59.537 59.537 60.295 -0.758 RESID 21 (V): CB 34.651 34.651 34.665 -0.014 RESID 21 (V): H 9.868 9.868 8.421 1.447 RESID 22 (L): N 127.193 127.193 127.814 -0.621 RESID 22 (L): HA 4.422 4.422 4.521 -0.099 RESID 22 (L): C 179.268 179.268 178.666 0.602 RESID 22 (L): CA 55.634 55.634 55.911 -0.277 RESID 22 (L): CB 41.279 41.279 41.693 -0.414 RESID 22 (L): H 8.812 8.812 8.794 0.018 RESID 23 (L): N 126.386 126.386 127.858 -1.472 RESID 23 (L): C 178.844 178.844 178.751 0.093 RESID 23 (L): CA 57.403 57.403 58.479 -1.076 RESID 23 (L): CB 41.061 41.061 41.975 -0.914 RESID 23 (L): H 8.562 8.562 8.268 0.294 RESID 24 (S): N 113.100 113.100 113.440 -0.340 RESID 24 (S): HA 4.621 4.621 4.007 0.614 RESID 24 (S): C 176.676 176.676 176.497 0.179 RESID 24 (S): CA 60.960 60.960 61.438 -0.478 RESID 24 (S): CB 61.650 61.650 62.409 -0.759 RESID 24 (S): H 9.098 9.098 8.515 0.583 RESID 25 (T): N 116.715 116.715 117.360 -0.645 RESID 25 (T): HA 3.915 3.915 4.157 -0.242 RESID 25 (T): CA 64.599 64.599 65.870 -1.271 RESID 25 (T): CB 68.657 68.657 68.915 -0.258 RESID 25 (T): H 7.238 7.238 7.549 -0.311 RESID 26 (F): N 118.488 118.488 121.584 -3.096 RESID 26 (F): HA 4.110 4.110 4.404 -0.294 RESID 26 (F): C 176.181 176.181 176.540 -0.359 RESID 26 (F): CA 58.627 58.627 60.338 -1.711 RESID 26 (F): CB 39.793 39.793 39.457 0.336 RESID 26 (F): H 7.945 7.945 8.295 -0.350 RESID 27 (L): N 118.525 118.525 119.318 -0.793 RESID 27 (L): HA 4.523 4.523 4.204 0.319 RESID 27 (L): C 177.752 177.752 177.568 0.184 RESID 27 (L): CA 54.679 54.679 55.444 -0.765 RESID 27 (L): CB 41.333 41.333 42.112 -0.779 RESID 27 (L): H 7.290 7.290 8.024 -0.734 RESID 28 (G): N 108.823 108.823 105.690 3.133 RESID 28 (G): C 174.630 174.630 174.420 0.210 RESID 28 (G): CA 45.374 45.374 45.074 0.300 RESID 28 (G): H 8.242 8.242 7.672 0.570 RESID 29 (S): N 116.210 116.210 116.552 -0.342 RESID 29 (S): HA 4.626 4.626 4.434 0.192 RESID 29 (S): C 175.312 175.312 175.174 0.138 RESID 29 (S): CA 57.992 57.992 57.911 0.081 RESID 29 (S): CB 63.605 63.605 64.667 -1.062 RESID 29 (S): H 8.310 8.310 7.712 0.598 RESID 30 (S): N 118.892 118.892 114.290 4.602 RESID 30 (S): HA 4.597 4.597 4.280 0.317 RESID 30 (S): C 175.479 175.479 173.918 1.561 RESID 30 (S): CA 58.582 58.582 59.861 -1.279 RESID 30 (S): CB 63.605 63.605 62.757 0.848 RESID 30 (S): H 8.593 8.593 8.793 -0.200 RESID 31 (G): N 111.354 111.354 107.188 4.166 RESID 31 (G): C 174.428 174.428 173.009 1.419 RESID 31 (G): CA 45.456 45.456 45.599 -0.143 RESID 31 (G): H 8.584 8.584 7.868 0.716 RESID 32 (N): N 119.486 119.486 116.094 3.392 RESID 32 (N): HA 4.817 4.817 4.943 -0.126 RESID 32 (N): C 175.928 175.928 175.910 0.018 RESID 32 (N): CA 53.215 53.215 53.127 0.088 RESID 32 (N): CB 38.780 38.780 39.864 -1.084 RESID 32 (N): H 8.393 8.393 8.065 0.328 RESID 33 (E): N 122.031 122.031 120.587 1.444 RESID 33 (E): HA 4.271 4.271 3.956 0.315 RESID 33 (E): CA 57.426 57.426 58.917 -1.491 RESID 33 (E): CB 29.328 29.328 28.854 0.474 RESID 33 (E): H 8.711 8.711 8.649 0.062 RESID 34 (Q): N 120.866 120.866 119.972 0.894 RESID 34 (Q): HA 4.271 4.271 4.023 0.248 RESID 34 (Q): CA 56.226 56.226 59.265 -3.039 RESID 34 (Q): CB 28.839 28.839 28.367 0.472 RESID 34 (Q): H 8.438 8.438 8.200 0.238 RESID 35 (E): N 122.323 122.323 119.810 2.513 RESID 35 (E): HA 4.319 4.319 4.017 0.302 RESID 35 (E): C 177.176 177.176 179.045 -1.869 RESID 35 (E): CA 56.996 56.996 59.424 -2.428 RESID 35 (E): CB 29.545 29.545 29.298 0.247 RESID 35 (E): H 8.424 8.424 7.731 0.693 RESID 36 (L): N 122.904 122.904 117.518 5.386 RESID 36 (L): HA 4.319 4.319 4.222 0.097 RESID 36 (L): CA 55.898 55.898 57.401 -1.503 RESID 36 (L): CB 41.496 41.496 41.578 -0.082 RESID 36 (L): H 8.342 8.342 7.319 1.023 RESID 38 (E): N 121.931 121.931 119.757 2.174 RESID 38 (E): HA 4.396 4.396 4.061 0.335 RESID 38 (E): C 177.318 177.318 178.593 -1.275 RESID 38 (E): CA 56.366 56.366 59.554 -3.188 RESID 38 (E): CB 29.328 29.328 29.611 -0.283 RESID 38 (E): H 8.342 8.342 8.559 -0.217 RESID 39 (L): N 123.317 123.317 119.253 4.064 RESID 39 (L): HA 4.348 4.348 2.806 1.542 RESID 39 (L): CA 56.833 56.833 57.873 -1.040 RESID 39 (L): CB 41.387 41.387 41.699 -0.312 RESID 39 (L): H 8.342 8.342 7.165 1.177 RESID 40 (D): N 119.726 119.726 117.545 2.181 RESID 40 (D): HA 4.571 4.571 4.254 0.317 RESID 40 (D): CA 55.589 55.589 57.458 -1.869 RESID 40 (D): H 8.530 8.530 8.272 0.258 RESID 41 (K): N 121.200 121.200 119.892 1.308 RESID 41 (K): HA 4.164 4.164 4.154 0.010 RESID 41 (K): CA 58.220 58.220 59.021 -0.801 RESID 41 (K): H 8.145 8.145 7.272 0.873 RESID 42 (W): N 120.615 120.615 118.954 1.661 RESID 42 (W): HA 4.597 4.597 4.417 0.180 RESID 42 (W): C 177.641 177.641 178.369 -0.728 RESID 42 (W): CA 58.561 58.561 59.042 -0.481 RESID 42 (W): CB 28.839 28.839 28.092 0.747 RESID 42 (W): H 8.025 8.025 8.146 -0.121 RESID 43 (A): N 122.056 122.056 120.970 1.086 RESID 43 (A): HA 4.140 4.140 4.182 -0.042 RESID 43 (A): C 172.776 172.776 179.489 -6.713 RESID 43 (A): CA 54.864 54.864 55.315 -0.451 RESID 43 (A): CB 17.974 17.974 18.054 -0.080 RESID 43 (A): H 8.199 8.199 7.814 0.385 RESID 44 (S): N 113.378 113.378 115.892 -2.514 RESID 44 (S): HA 4.376 4.376 4.252 0.124 RESID 44 (S): C 176.767 176.767 176.913 -0.146 RESID 44 (S): CA 60.980 60.980 61.815 -0.835 RESID 44 (S): CB 62.410 62.410 62.541 -0.131 RESID 44 (S): H 8.210 8.210 7.622 0.588 RESID 45 (L): N 123.425 123.425 118.375 5.050 RESID 45 (L): HA 4.194 4.194 4.105 0.089 RESID 45 (L): CA 57.606 57.606 57.446 0.160 RESID 45 (L): CB 41.170 41.170 41.206 -0.037 RESID 45 (L): H 7.906 7.906 7.371 0.535 RESID 46 (W): N 118.572 118.572 121.190 -2.618 RESID 46 (W): HA 4.655 4.655 4.599 0.056 RESID 46 (W): C 177.838 177.838 178.959 -1.121 RESID 46 (W): CA 58.907 58.907 60.209 -1.302 RESID 46 (W): CB 29.219 29.219 29.973 -0.754 RESID 46 (W): H 8.043 8.043 8.109 -0.066 RESID 47 (N): N 116.564 116.564 118.270 -1.706 RESID 47 (N): HA 4.626 4.626 4.741 -0.115 RESID 47 (N): C 176.904 176.904 177.404 -0.500 RESID 47 (N): CA 55.045 55.045 55.993 -0.948 RESID 47 (N): CB 38.563 38.563 37.847 0.716 RESID 47 (N): H 8.174 8.174 9.037 -0.863 RESID 48 (W): N 121.421 121.421 121.248 0.173 RESID 48 (W): HA 4.367 4.367 4.397 -0.030 RESID 48 (W): CA 59.517 59.517 58.230 1.287 RESID 48 (W): CB 28.893 28.893 27.567 1.326 RESID 48 (W): H 8.145 8.145 7.527 0.618 RESID 49 (F): N 118.299 118.299 119.115 -0.816 RESID 49 (F): HA 4.252 4.252 4.137 0.115 RESID 49 (F): C 175.565 175.565 176.055 -0.490 RESID 49 (F): CA 58.887 58.887 59.225 -0.338 RESID 49 (F): CB 38.671 38.671 37.259 1.412 RESID 49 (F): H 8.036 8.036 7.715 0.321 RESID 50 (N): N 118.836 118.836 119.767 -0.931 RESID 50 (N): HA 4.626 4.626 4.175 0.451 RESID 50 (N): C 176.439 176.439 177.103 -0.664 RESID 50 (N): CA 53.215 53.215 56.603 -3.389 RESID 50 (N): CB 38.128 38.128 38.330 -0.202 RESID 50 (N): H 7.795 7.795 8.003 -0.208 RESID 51 (I): N 120.218 120.218 117.599 2.619 RESID 51 (I): HA 3.791 3.791 3.710 0.081 RESID 51 (I): C 177.202 177.202 177.046 0.156 RESID 51 (I): CA 63.102 63.102 65.197 -2.095 RESID 51 (I): CB 37.367 37.367 37.692 -0.325 RESID 51 (I): H 8.147 8.147 7.109 1.038 RESID 52 (T): N 115.352 115.352 114.987 0.365 RESID 52 (T): HA 4.031 4.031 3.870 0.161 RESID 52 (T): C 176.095 176.095 176.131 -0.036 RESID 52 (T): CA 65.148 65.148 66.314 -1.165 RESID 52 (T): CB 68.277 68.277 68.820 -0.543 RESID 52 (T): H 8.009 8.009 8.041 -0.032 RESID 53 (N): N 119.874 119.874 118.408 1.466 RESID 53 (N): HA 4.636 4.636 4.391 0.245 RESID 53 (N): C 176.530 176.530 177.722 -1.192 RESID 53 (N): CA 54.457 54.457 54.961 -0.504 RESID 53 (N): CB 37.802 37.802 36.905 0.897 RESID 53 (N): H 7.972 7.972 7.996 -0.024 RESID 54 (W): N 120.192 120.192 120.597 -0.405 RESID 54 (W): HA 4.655 4.655 4.689 -0.034 RESID 54 (W): CA 58.643 58.643 57.588 1.055 RESID 54 (W): CB 29.165 29.165 29.177 -0.011 RESID 54 (W): H 7.897 7.897 6.786 1.111 RESID 55 (L): N 118.354 118.354 121.021 -2.667 RESID 55 (L): HA 4.088 4.088 3.898 0.190 RESID 55 (L): C 177.975 177.975 178.594 -0.619 RESID 55 (L): CA 56.470 56.470 58.167 -1.697 RESID 55 (L): CB 40.898 40.898 41.642 -0.744 RESID 55 (L): H 7.931 7.931 7.801 0.130 RESID 56 (W): N 118.335 118.335 116.566 1.769 RESID 56 (W): HA 4.367 4.367 4.457 -0.090 RESID 56 (W): C 176.863 176.863 177.897 -1.034 RESID 56 (W): CA 59.070 59.070 60.465 -1.395 RESID 56 (W): CB 28.839 28.839 28.968 -0.129 RESID 56 (W): H 7.665 7.665 7.749 -0.084 RESID 57 (Y): N 116.808 116.808 118.343 -1.535 RESID 57 (Y): HA 4.172 4.172 4.227 -0.055 RESID 57 (Y): C 176.085 176.085 177.682 -1.597 RESID 57 (Y): CA 59.865 59.865 60.592 -0.727 RESID 57 (Y): CB 38.563 38.563 39.195 -0.632 RESID 57 (Y): H 7.578 7.578 7.670 -0.092 RESID 58 (I): N 115.526 115.526 117.834 -2.308 RESID 58 (I): HA 4.265 4.265 4.015 0.250 RESID 58 (I): C 174.782 174.782 175.852 -1.070 RESID 58 (I): CA 60.940 60.940 62.835 -1.895 RESID 58 (I): CB 38.182 38.182 39.054 -0.872 RESID 58 (I): H 7.586 7.586 8.416 -0.830 N HA C CA CB H RESID 3 (I): 1.898 ----- ----- -2.798 1.164 0.225 RESID 5 (E): -2.335 -0.078 0.326 -0.342 -0.095 -0.638 RESID 6 (A): 8.256 -0.562 ----- -0.878 -2.747 0.540 RESID 8 (R): 2.327 -0.593 -0.188 -0.684 -1.872 0.462 RESID 9 (D): 0.434 ----- 0.761 -1.779 -0.587 -0.200 RESID 10 (G): 3.767 ----- 0.139 -0.053 ----- 1.154 RESID 11 (Q): -1.270 ----- 0.337 -1.329 -0.366 0.317 RESID 12 (A): -2.412 0.353 2.618 -0.510 -0.090 -0.622 RESID 13 (Y): 4.503 ----- 1.943 3.453 2.852 1.933 RESID 14 (V): -7.847 ----- -0.784 -0.019 -2.809 0.972 RESID 15 (R): 2.487 ----- -0.466 -0.728 2.922 0.063 RESID 16 (K): 2.710 ----- 0.298 0.087 1.838 0.993 RESID 17 (D): 4.752 ----- -0.459 1.751 0.155 1.946 RESID 18 (G): 0.132 ----- -0.090 0.093 ----- 1.039 RESID 19 (E): -0.875 0.774 0.821 -0.118 0.133 0.031 RESID 20 (W): -0.306 -0.472 -0.232 -0.455 0.012 1.422 RESID 21 (V): -0.168 0.574 0.216 -0.758 -0.014 1.447 RESID 22 (L): -0.621 -0.099 0.602 -0.277 -0.414 0.018 RESID 23 (L): -1.472 ----- 0.093 -1.076 -0.914 0.294 RESID 24 (S): -0.340 0.614 0.179 -0.478 -0.759 0.583 RESID 25 (T): -0.645 -0.242 ----- -1.271 -0.258 -0.311 RESID 26 (F): -3.096 -0.294 -0.359 -1.711 0.336 -0.350 RESID 27 (L): -0.793 0.319 0.184 -0.765 -0.779 -0.734 RESID 28 (G): 3.133 ----- 0.210 0.300 ----- 0.570 RESID 29 (S): -0.342 0.192 0.138 0.081 -1.062 0.598 RESID 30 (S): 4.602 0.317 1.561 -1.279 0.848 -0.200 RESID 31 (G): 4.166 ----- 1.419 -0.143 ----- 0.716 RESID 32 (N): 3.392 -0.126 0.018 0.088 -1.084 0.328 RESID 33 (E): 1.444 0.315 ----- -1.491 0.474 0.062 RESID 34 (Q): 0.894 0.248 ----- -3.039 0.472 0.238 RESID 35 (E): 2.513 0.302 -1.869 -2.428 0.247 0.693 RESID 36 (L): 5.386 0.097 ----- -1.503 -0.082 1.023 RESID 38 (E): 2.174 0.335 -1.275 -3.188 -0.283 -0.217 RESID 39 (L): 4.064 1.542 ----- -1.040 -0.312 1.177 RESID 40 (D): 2.181 0.317 ----- -1.869 ----- 0.258 RESID 41 (K): 1.308 0.010 ----- -0.801 ----- 0.873 RESID 42 (W): 1.661 0.180 -0.728 -0.481 0.747 -0.121 RESID 43 (A): 1.086 -0.042 -6.713 -0.451 -0.080 0.385 RESID 44 (S): -2.514 0.124 -0.146 -0.835 -0.131 0.588 RESID 45 (L): 5.050 0.089 ----- 0.160 -0.037 0.535 RESID 46 (W): -2.618 0.056 -1.121 -1.302 -0.754 -0.066 RESID 47 (N): -1.706 -0.115 -0.500 -0.948 0.716 -0.863 RESID 48 (W): 0.173 -0.030 ----- 1.287 1.326 0.618 RESID 49 (F): -0.816 0.115 -0.490 -0.338 1.412 0.321 RESID 50 (N): -0.931 0.451 -0.664 -3.389 -0.202 -0.208 RESID 51 (I): 2.619 0.081 0.156 -2.095 -0.325 1.038 RESID 52 (T): 0.365 0.161 -0.036 -1.165 -0.543 -0.032 RESID 53 (N): 1.466 0.245 -1.192 -0.504 0.897 -0.024 RESID 54 (W): -0.405 -0.034 ----- 1.055 -0.011 1.111 RESID 55 (L): -2.667 0.190 -0.619 -1.697 -0.744 0.130 RESID 56 (W): 1.769 -0.090 -1.034 -1.395 -0.129 -0.084 RESID 57 (Y): -1.535 -0.055 -1.597 -0.727 -0.632 -0.092 RESID 58 (I): -2.308 0.250 -1.070 -1.895 -0.872 -0.830 DATA CS_STAT_INFO N RMS: 2.844 ppm Count: 54 Average Difference: -0.793 +/- 2.757 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 44 Average Difference: -0.144 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.364 ppm Count: 42 Average Difference: 0.220 +/- 1.362 ppm DATA CS_STAT_INFO CA RMS: 1.423 ppm Count: 54 Average Difference: 0.800 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 48 Average Difference: 0.094 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.732 ppm Count: 54 Average Difference: -0.353 +/- 0.648 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 120.492 -0.022 RESID 2 (Y): C 176.535 176.535 176.118 0.417 RESID 2 (Y): CA 55.995 55.995 57.324 -1.329 RESID 2 (Y): CB 37.313 37.313 39.329 -2.016 RESID 2 (Y): H 7.951 7.951 7.846 0.105 RESID 3 (I): N 118.307 118.307 115.805 2.502 RESID 3 (I): CA 58.968 58.968 61.834 -2.866 RESID 3 (I): CB 38.074 38.074 36.664 1.410 RESID 3 (I): H 8.381 8.381 8.186 0.195 RESID 5 (E): N 118.785 118.785 121.244 -2.459 RESID 5 (E): HA 4.255 4.255 4.360 -0.105 RESID 5 (E): C 176.267 176.267 176.017 0.250 RESID 5 (E): CA 55.959 55.959 56.316 -0.357 RESID 5 (E): CB 30.034 30.034 30.055 -0.021 RESID 5 (E): H 7.710 7.710 8.507 -0.797 RESID 6 (A): N 131.546 131.546 122.621 8.925 RESID 6 (A): HA 3.575 3.575 4.099 -0.524 RESID 6 (A): CA 50.959 50.959 51.870 -0.911 RESID 6 (A): CB 14.389 14.389 17.317 -2.928 RESID 6 (A): H 8.338 8.338 7.955 0.383 RESID 8 (R): N 126.915 126.915 125.943 0.972 RESID 8 (R): HA 4.070 4.070 4.608 -0.538 RESID 8 (R): C 175.110 175.110 175.327 -0.217 RESID 8 (R): CA 54.699 54.699 55.449 -0.750 RESID 8 (R): CB 28.078 28.078 30.736 -2.658 RESID 8 (R): H 8.725 8.725 8.533 0.192 RESID 9 (D): N 123.653 123.653 123.131 0.522 RESID 9 (D): C 178.015 178.015 177.034 0.981 RESID 9 (D): CA 52.747 52.747 54.390 -1.643 RESID 9 (D): CB 40.844 40.844 41.142 -0.298 RESID 9 (D): H 8.432 8.432 8.778 -0.346 RESID 10 (G): N 111.908 111.908 108.965 2.943 RESID 10 (G): C 174.822 174.822 174.645 0.177 RESID 10 (G): CA 45.244 45.244 45.180 0.064 RESID 10 (G): H 9.727 9.727 8.554 1.173 RESID 11 (Q): N 118.395 118.395 117.886 0.509 RESID 11 (Q): C 174.711 174.711 174.273 0.438 RESID 11 (Q): CA 53.398 53.398 55.179 -1.781 RESID 11 (Q): CB 30.306 30.306 29.741 0.565 RESID 11 (Q): H 8.416 8.416 8.061 0.355 RESID 12 (A): N 121.020 121.020 124.028 -3.008 RESID 12 (A): HA 4.943 4.943 4.591 0.352 RESID 12 (A): C 177.990 177.990 175.789 2.201 RESID 12 (A): CA 50.511 50.511 51.366 -0.855 RESID 12 (A): CB 20.147 20.147 20.795 -0.648 RESID 12 (A): H 7.933 7.933 8.545 -0.612 RESID 13 (Y): N 121.755 121.755 116.845 4.910 RESID 13 (Y): C 175.519 175.519 173.565 1.954 RESID 13 (Y): CA 59.090 59.090 55.873 3.217 RESID 13 (Y): CB 43.180 43.180 40.266 2.914 RESID 13 (Y): H 9.575 9.575 7.727 1.848 RESID 14 (V): N 112.251 112.251 119.754 -7.503 RESID 14 (V): C 174.074 174.074 174.854 -0.780 RESID 14 (V): CA 59.090 59.090 59.036 0.054 RESID 14 (V): CB 32.750 32.750 34.937 -2.187 RESID 14 (V): H 9.659 9.659 8.861 0.798 RESID 15 (R): N 124.657 124.657 122.461 2.196 RESID 15 (R): C 174.948 174.948 175.301 -0.353 RESID 15 (R): CA 53.520 53.520 54.520 -1.000 RESID 15 (R): CB 32.533 32.533 29.619 2.914 RESID 15 (R): H 8.503 8.503 8.396 0.107 RESID 16 (K): N 128.240 128.240 125.783 2.457 RESID 16 (K): C 175.974 175.974 175.727 0.247 RESID 16 (K): CA 55.776 55.776 55.603 0.173 RESID 16 (K): CB 36.553 36.553 35.334 1.219 RESID 16 (K): H 9.052 9.052 8.214 0.838 RESID 17 (D): N 130.562 130.562 124.742 5.820 RESID 17 (D): C 175.822 175.822 176.190 -0.368 RESID 17 (D): CA 56.447 56.447 54.597 1.850 RESID 17 (D): CB 40.192 40.192 39.145 1.047 RESID 17 (D): H 10.886 10.886 8.953 1.933 RESID 18 (G): N 104.754 104.754 105.271 -0.517 RESID 18 (G): C 173.104 173.104 173.089 0.015 RESID 18 (G): CA 45.244 45.244 45.020 0.224 RESID 18 (G): H 9.353 9.353 8.300 1.053 RESID 19 (E): N 117.501 117.501 118.667 -1.166 RESID 19 (E): HA 4.648 4.648 3.982 0.666 RESID 19 (E): C 176.166 176.166 175.256 0.910 RESID 19 (E): CA 53.865 53.865 54.102 -0.236 RESID 19 (E): CB 33.130 33.130 33.063 0.067 RESID 19 (E): H 7.813 7.813 8.177 -0.364 RESID 20 (W): N 122.768 122.768 122.303 0.465 RESID 20 (W): HA 4.667 4.667 5.128 -0.461 RESID 20 (W): C 176.302 176.302 176.704 -0.402 RESID 20 (W): CA 55.878 55.878 56.237 -0.359 RESID 20 (W): CB 29.545 29.545 29.657 -0.112 RESID 20 (W): H 9.094 9.094 7.921 1.173 RESID 21 (V): N 123.071 123.071 119.895 3.176 RESID 21 (V): HA 4.985 4.985 4.642 0.343 RESID 21 (V): C 175.640 175.640 175.634 0.006 RESID 21 (V): CA 59.537 59.537 59.913 -0.376 RESID 21 (V): CB 34.651 34.651 34.653 -0.002 RESID 21 (V): H 9.868 9.868 8.433 1.435 RESID 22 (L): N 127.193 127.193 127.229 -0.036 RESID 22 (L): HA 4.422 4.422 4.555 -0.133 RESID 22 (L): C 179.268 179.268 178.345 0.923 RESID 22 (L): CA 55.634 55.634 55.886 -0.252 RESID 22 (L): CB 41.279 41.279 41.888 -0.609 RESID 22 (L): H 8.812 8.812 8.831 -0.019 RESID 23 (L): N 126.386 126.386 128.906 -2.520 RESID 23 (L): C 178.844 178.844 178.699 0.145 RESID 23 (L): CA 57.403 57.403 58.185 -0.782 RESID 23 (L): CB 41.061 41.061 41.876 -0.815 RESID 23 (L): H 8.562 8.562 8.582 -0.020 RESID 24 (S): N 113.100 113.100 113.692 -0.592 RESID 24 (S): HA 4.621 4.621 4.063 0.558 RESID 24 (S): C 176.676 176.676 176.520 0.156 RESID 24 (S): CA 60.960 60.960 62.072 -1.112 RESID 24 (S): CB 61.650 61.650 62.433 -0.783 RESID 24 (S): H 9.098 9.098 8.480 0.618 RESID 25 (T): N 116.715 116.715 116.046 0.669 RESID 25 (T): HA 3.915 3.915 4.164 -0.249 RESID 25 (T): CA 64.599 64.599 65.485 -0.886 RESID 25 (T): CB 68.657 68.657 68.750 -0.093 RESID 25 (T): H 7.238 7.238 7.530 -0.292 RESID 26 (F): N 118.488 118.488 121.928 -3.440 RESID 26 (F): HA 4.110 4.110 4.341 -0.232 RESID 26 (F): C 176.181 176.181 176.848 -0.667 RESID 26 (F): CA 58.627 58.627 60.960 -2.333 RESID 26 (F): CB 39.793 39.793 39.447 0.346 RESID 26 (F): H 7.945 7.945 8.375 -0.430 RESID 27 (L): N 118.525 118.525 118.863 -0.338 RESID 27 (L): HA 4.523 4.523 4.219 0.304 RESID 27 (L): C 177.752 177.752 177.774 -0.022 RESID 27 (L): CA 54.679 54.679 55.745 -1.066 RESID 27 (L): CB 41.333 41.333 42.258 -0.925 RESID 27 (L): H 7.290 7.290 7.813 -0.523 RESID 28 (G): N 108.823 108.823 105.134 3.689 RESID 28 (G): C 174.630 174.630 173.990 0.640 RESID 28 (G): CA 45.374 45.374 44.727 0.647 RESID 28 (G): H 8.242 8.242 7.623 0.619 RESID 29 (S): N 116.210 116.210 115.565 0.645 RESID 29 (S): HA 4.626 4.626 4.491 0.135 RESID 29 (S): C 175.312 175.312 174.809 0.503 RESID 29 (S): CA 57.992 57.992 57.772 0.220 RESID 29 (S): CB 63.605 63.605 63.590 0.015 RESID 29 (S): H 8.310 8.310 7.757 0.553 RESID 30 (S): N 118.892 118.892 115.424 3.468 RESID 30 (S): HA 4.597 4.597 4.464 0.133 RESID 30 (S): C 175.479 175.479 173.802 1.677 RESID 30 (S): CA 58.582 58.582 59.391 -0.809 RESID 30 (S): CB 63.605 63.605 61.962 1.643 RESID 30 (S): H 8.593 8.593 8.668 -0.075 RESID 31 (G): N 111.354 111.354 108.313 3.041 RESID 31 (G): C 174.428 174.428 173.110 1.318 RESID 31 (G): CA 45.456 45.456 45.818 -0.362 RESID 31 (G): H 8.584 8.584 7.858 0.726 RESID 32 (N): N 119.486 119.486 116.628 2.858 RESID 32 (N): HA 4.817 4.817 4.758 0.059 RESID 32 (N): C 175.928 175.928 176.388 -0.460 RESID 32 (N): CA 53.215 53.215 53.527 -0.312 RESID 32 (N): CB 38.780 38.780 39.893 -1.113 RESID 32 (N): H 8.393 8.393 8.200 0.193 RESID 33 (E): N 122.031 122.031 121.104 0.927 RESID 33 (E): HA 4.271 4.271 3.990 0.281 RESID 33 (E): CA 57.426 57.426 58.737 -1.311 RESID 33 (E): CB 29.328 29.328 28.769 0.559 RESID 33 (E): H 8.711 8.711 8.579 0.132 RESID 34 (Q): N 120.866 120.866 120.117 0.749 RESID 34 (Q): HA 4.271 4.271 4.027 0.244 RESID 34 (Q): CA 56.226 56.226 59.168 -2.942 RESID 34 (Q): CB 28.839 28.839 28.455 0.384 RESID 34 (Q): H 8.438 8.438 8.311 0.127 RESID 35 (E): N 122.323 122.323 119.216 3.107 RESID 35 (E): HA 4.319 4.319 4.111 0.208 RESID 35 (E): C 177.176 177.176 179.183 -2.007 RESID 35 (E): CA 56.996 56.996 58.960 -1.964 RESID 35 (E): CB 29.545 29.545 29.416 0.129 RESID 35 (E): H 8.424 8.424 7.799 0.625 RESID 36 (L): N 122.904 122.904 118.274 4.630 RESID 36 (L): HA 4.319 4.319 4.134 0.185 RESID 36 (L): CA 55.898 55.898 57.262 -1.364 RESID 36 (L): CB 41.496 41.496 41.571 -0.075 RESID 36 (L): H 8.342 8.342 7.437 0.905 RESID 38 (E): N 121.931 121.931 120.466 1.465 RESID 38 (E): HA 4.396 4.396 4.126 0.270 RESID 38 (E): C 177.318 177.318 178.829 -1.511 RESID 38 (E): CA 56.366 56.366 59.541 -3.175 RESID 38 (E): CB 29.328 29.328 29.913 -0.585 RESID 38 (E): H 8.342 8.342 8.148 0.194 RESID 39 (L): N 123.317 123.317 119.545 3.772 RESID 39 (L): HA 4.348 4.348 2.383 1.965 RESID 39 (L): CA 56.833 56.833 57.435 -0.602 RESID 39 (L): CB 41.387 41.387 41.435 -0.049 RESID 39 (L): H 8.342 8.342 7.195 1.147 RESID 40 (D): N 119.726 119.726 117.331 2.395 RESID 40 (D): HA 4.571 4.571 4.292 0.279 RESID 40 (D): CA 55.589 55.589 57.291 -1.702 RESID 40 (D): H 8.530 8.530 8.468 0.062 RESID 41 (K): N 121.200 121.200 120.784 0.416 RESID 41 (K): HA 4.164 4.164 4.153 0.011 RESID 41 (K): CA 58.220 58.220 58.885 -0.665 RESID 41 (K): H 8.145 8.145 7.662 0.483 RESID 42 (W): N 120.615 120.615 118.516 2.099 RESID 42 (W): HA 4.597 4.597 4.348 0.249 RESID 42 (W): C 177.641 177.641 178.509 -0.868 RESID 42 (W): CA 58.561 58.561 59.855 -1.294 RESID 42 (W): CB 28.839 28.839 27.613 1.226 RESID 42 (W): H 8.025 8.025 8.043 -0.018 RESID 43 (A): N 122.056 122.056 120.310 1.746 RESID 43 (A): HA 4.140 4.140 4.134 0.006 RESID 43 (A): C 172.776 172.776 179.638 -6.862 RESID 43 (A): CA 54.864 54.864 55.346 -0.482 RESID 43 (A): CB 17.974 17.974 18.083 -0.109 RESID 43 (A): H 8.199 8.199 7.848 0.351 RESID 44 (S): N 113.378 113.378 115.685 -2.307 RESID 44 (S): HA 4.376 4.376 4.278 0.098 RESID 44 (S): C 176.767 176.767 176.837 -0.070 RESID 44 (S): CA 60.980 60.980 61.739 -0.759 RESID 44 (S): CB 62.410 62.410 62.499 -0.089 RESID 44 (S): H 8.210 8.210 8.283 -0.073 RESID 45 (L): N 123.425 123.425 119.150 4.275 RESID 45 (L): HA 4.194 4.194 4.220 -0.026 RESID 45 (L): CA 57.606 57.606 57.348 0.258 RESID 45 (L): CB 41.170 41.170 41.138 0.032 RESID 45 (L): H 7.906 7.906 7.396 0.510 RESID 46 (W): N 118.572 118.572 121.338 -2.766 RESID 46 (W): HA 4.655 4.655 4.488 0.167 RESID 46 (W): C 177.838 177.838 178.236 -0.398 RESID 46 (W): CA 58.907 58.907 60.261 -1.354 RESID 46 (W): CB 29.219 29.219 29.695 -0.476 RESID 46 (W): H 8.043 8.043 7.751 0.292 RESID 47 (N): N 116.564 116.564 117.444 -0.880 RESID 47 (N): HA 4.626 4.626 4.647 -0.021 RESID 47 (N): C 176.904 176.904 177.924 -1.020 RESID 47 (N): CA 55.045 55.045 56.272 -1.227 RESID 47 (N): CB 38.563 38.563 38.657 -0.094 RESID 47 (N): H 8.174 8.174 8.826 -0.652 RESID 48 (W): N 121.421 121.421 121.634 -0.213 RESID 48 (W): HA 4.367 4.367 4.519 -0.152 RESID 48 (W): CA 59.517 59.517 58.698 0.819 RESID 48 (W): CB 28.893 28.893 27.764 1.129 RESID 48 (W): H 8.145 8.145 8.050 0.095 RESID 49 (F): N 118.299 118.299 119.561 -1.262 RESID 49 (F): HA 4.252 4.252 4.300 -0.048 RESID 49 (F): C 175.565 175.565 176.551 -0.986 RESID 49 (F): CA 58.887 58.887 57.984 0.903 RESID 49 (F): CB 38.671 38.671 38.647 0.024 RESID 49 (F): H 8.036 8.036 7.533 0.503 RESID 50 (N): N 118.836 118.836 120.167 -1.331 RESID 50 (N): HA 4.626 4.626 4.437 0.189 RESID 50 (N): C 176.439 176.439 176.820 -0.381 RESID 50 (N): CA 53.215 53.215 55.792 -2.578 RESID 50 (N): CB 38.128 38.128 37.880 0.248 RESID 50 (N): H 7.795 7.795 7.951 -0.156 RESID 51 (I): N 120.218 120.218 116.026 4.192 RESID 51 (I): HA 3.791 3.791 3.320 0.471 RESID 51 (I): C 177.202 177.202 176.932 0.270 RESID 51 (I): CA 63.102 63.102 64.213 -1.111 RESID 51 (I): CB 37.367 37.367 37.402 -0.035 RESID 51 (I): H 8.147 8.147 7.317 0.830 RESID 52 (T): N 115.352 115.352 114.255 1.097 RESID 52 (T): HA 4.031 4.031 4.194 -0.163 RESID 52 (T): C 176.095 176.095 176.535 -0.440 RESID 52 (T): CA 65.148 65.148 65.313 -0.165 RESID 52 (T): CB 68.277 68.277 68.384 -0.107 RESID 52 (T): H 8.009 8.009 7.432 0.577 RESID 53 (N): N 119.874 119.874 121.368 -1.494 RESID 53 (N): HA 4.636 4.636 4.455 0.181 RESID 53 (N): C 176.530 176.530 177.849 -1.319 RESID 53 (N): CA 54.457 54.457 56.018 -1.561 RESID 53 (N): CB 37.802 37.802 38.695 -0.893 RESID 53 (N): H 7.972 7.972 7.382 0.590 RESID 54 (W): N 120.192 120.192 118.463 1.729 RESID 54 (W): HA 4.655 4.655 4.686 -0.031 RESID 54 (W): CA 58.643 58.643 57.815 0.828 RESID 54 (W): CB 29.165 29.165 28.394 0.771 RESID 54 (W): H 7.897 7.897 7.556 0.341 RESID 55 (L): N 118.354 118.354 121.829 -3.475 RESID 55 (L): HA 4.088 4.088 3.879 0.209 RESID 55 (L): C 177.975 177.975 178.835 -0.860 RESID 55 (L): CA 56.470 56.470 58.248 -1.778 RESID 55 (L): CB 40.898 40.898 41.645 -0.747 RESID 55 (L): H 7.931 7.931 7.365 0.566 RESID 56 (W): N 118.335 118.335 118.032 0.303 RESID 56 (W): HA 4.367 4.367 4.294 0.073 RESID 56 (W): C 176.863 176.863 178.191 -1.328 RESID 56 (W): CA 59.070 59.070 61.229 -2.159 RESID 56 (W): CB 28.839 28.839 28.875 -0.035 RESID 56 (W): H 7.665 7.665 7.965 -0.300 RESID 57 (Y): N 116.808 116.808 118.915 -2.107 RESID 57 (Y): HA 4.172 4.172 4.261 -0.089 RESID 57 (Y): C 176.085 176.085 177.276 -1.191 RESID 57 (Y): CA 59.865 59.865 61.494 -1.629 RESID 57 (Y): CB 38.563 38.563 38.875 -0.312 RESID 57 (Y): H 7.578 7.578 7.777 -0.199 RESID 58 (I): N 115.526 115.526 117.363 -1.837 RESID 58 (I): HA 4.265 4.265 3.940 0.325 RESID 58 (I): C 174.782 174.782 175.642 -0.860 RESID 58 (I): CA 60.940 60.940 62.714 -1.774 RESID 58 (I): CB 38.182 38.182 38.941 -0.759 RESID 58 (I): H 7.586 7.586 8.104 -0.518 N HA C CA CB H RESID 3 (I): 2.502 ----- ----- -2.866 1.410 0.195 RESID 5 (E): -2.459 -0.105 0.250 -0.357 -0.021 -0.797 RESID 6 (A): 8.925 -0.524 ----- -0.911 -2.928 0.383 RESID 8 (R): 0.972 -0.538 -0.217 -0.750 -2.658 0.192 RESID 9 (D): 0.522 ----- 0.981 -1.643 -0.298 -0.346 RESID 10 (G): 2.943 ----- 0.177 0.064 ----- 1.173 RESID 11 (Q): 0.509 ----- 0.438 -1.781 0.565 0.355 RESID 12 (A): -3.008 0.352 2.201 -0.855 -0.648 -0.612 RESID 13 (Y): 4.910 ----- 1.954 3.217 2.914 1.848 RESID 14 (V): -7.503 ----- -0.780 0.054 -2.187 0.798 RESID 15 (R): 2.196 ----- -0.353 -1.000 2.914 0.107 RESID 16 (K): 2.457 ----- 0.247 0.173 1.219 0.838 RESID 17 (D): 5.820 ----- -0.368 1.850 1.047 1.933 RESID 18 (G): -0.517 ----- 0.015 0.224 ----- 1.053 RESID 19 (E): -1.166 0.666 0.910 -0.236 0.067 -0.364 RESID 20 (W): 0.465 -0.461 -0.402 -0.359 -0.112 1.173 RESID 21 (V): 3.176 0.343 0.006 -0.376 -0.002 1.435 RESID 22 (L): -0.036 -0.133 0.923 -0.252 -0.609 -0.019 RESID 23 (L): -2.520 ----- 0.145 -0.782 -0.815 -0.020 RESID 24 (S): -0.592 0.558 0.156 -1.112 -0.783 0.618 RESID 25 (T): 0.669 -0.249 ----- -0.886 -0.093 -0.292 RESID 26 (F): -3.440 -0.232 -0.667 -2.333 0.346 -0.430 RESID 27 (L): -0.338 0.304 -0.022 -1.066 -0.925 -0.523 RESID 28 (G): 3.689 ----- 0.640 0.647 ----- 0.619 RESID 29 (S): 0.645 0.135 0.503 0.220 0.015 0.553 RESID 30 (S): 3.468 0.133 1.677 -0.809 1.643 -0.075 RESID 31 (G): 3.041 ----- 1.318 -0.362 ----- 0.726 RESID 32 (N): 2.858 0.059 -0.460 -0.312 -1.113 0.193 RESID 33 (E): 0.927 0.281 ----- -1.311 0.559 0.132 RESID 34 (Q): 0.749 0.244 ----- -2.942 0.384 0.127 RESID 35 (E): 3.107 0.208 -2.007 -1.964 0.129 0.625 RESID 36 (L): 4.630 0.185 ----- -1.364 -0.075 0.905 RESID 38 (E): 1.465 0.270 -1.511 -3.175 -0.585 0.194 RESID 39 (L): 3.772 1.965 ----- -0.602 -0.049 1.147 RESID 40 (D): 2.395 0.279 ----- -1.702 ----- 0.062 RESID 41 (K): 0.416 0.011 ----- -0.665 ----- 0.483 RESID 42 (W): 2.099 0.249 -0.868 -1.294 1.226 -0.018 RESID 43 (A): 1.746 0.006 -6.862 -0.482 -0.109 0.351 RESID 44 (S): -2.307 0.098 -0.070 -0.759 -0.089 -0.073 RESID 45 (L): 4.275 -0.026 ----- 0.258 0.032 0.510 RESID 46 (W): -2.766 0.167 -0.398 -1.354 -0.476 0.292 RESID 47 (N): -0.880 -0.021 -1.020 -1.227 -0.094 -0.652 RESID 48 (W): -0.213 -0.152 ----- 0.819 1.129 0.095 RESID 49 (F): -1.262 -0.048 -0.986 0.903 0.024 0.503 RESID 50 (N): -1.331 0.189 -0.381 -2.578 0.248 -0.156 RESID 51 (I): 4.192 0.471 0.270 -1.111 -0.035 0.830 RESID 52 (T): 1.097 -0.163 -0.440 -0.165 -0.107 0.577 RESID 53 (N): -1.494 0.181 -1.319 -1.561 -0.893 0.590 RESID 54 (W): 1.729 -0.031 ----- 0.828 0.771 0.341 RESID 55 (L): -3.475 0.209 -0.860 -1.778 -0.747 0.566 RESID 56 (W): 0.303 0.073 -1.328 -2.159 -0.035 -0.300 RESID 57 (Y): -2.107 -0.089 -1.191 -1.629 -0.312 -0.199 RESID 58 (I): -1.837 0.325 -0.860 -1.774 -0.759 -0.518 DATA CS_STAT_INFO N RMS: 2.895 ppm Count: 54 Average Difference: -0.804 +/- 2.807 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 44 Average Difference: -0.136 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.397 ppm Count: 42 Average Difference: 0.241 +/- 1.393 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 54 Average Difference: 0.791 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 48 Average Difference: 0.061 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 54 Average Difference: -0.319 +/- 0.598 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 119.934 0.536 RESID 2 (Y): C 176.535 176.535 175.947 0.588 RESID 2 (Y): CA 55.995 55.995 57.811 -1.816 RESID 2 (Y): CB 37.313 37.313 40.051 -2.738 RESID 2 (Y): H 7.951 7.951 8.045 -0.094 RESID 3 (I): N 118.307 118.307 114.997 3.310 RESID 3 (I): CA 58.968 58.968 61.935 -2.967 RESID 3 (I): CB 38.074 38.074 36.685 1.389 RESID 3 (I): H 8.381 8.381 7.893 0.488 RESID 5 (E): N 118.785 118.785 123.866 -5.081 RESID 5 (E): HA 4.255 4.255 4.425 -0.170 RESID 5 (E): C 176.267 176.267 175.875 0.392 RESID 5 (E): CA 55.959 55.959 56.204 -0.245 RESID 5 (E): CB 30.034 30.034 30.422 -0.388 RESID 5 (E): H 7.710 7.710 8.892 -1.182 RESID 6 (A): N 131.546 131.546 122.484 9.062 RESID 6 (A): HA 3.575 3.575 4.138 -0.563 RESID 6 (A): CA 50.959 50.959 51.932 -0.973 RESID 6 (A): CB 14.389 14.389 17.152 -2.763 RESID 6 (A): H 8.338 8.338 8.130 0.208 RESID 8 (R): N 126.915 126.915 124.698 2.217 RESID 8 (R): HA 4.070 4.070 4.578 -0.508 RESID 8 (R): C 175.110 175.110 175.505 -0.395 RESID 8 (R): CA 54.699 54.699 55.210 -0.511 RESID 8 (R): CB 28.078 28.078 30.382 -2.304 RESID 8 (R): H 8.725 8.725 8.455 0.270 RESID 9 (D): N 123.653 123.653 121.743 1.910 RESID 9 (D): C 178.015 178.015 177.140 0.875 RESID 9 (D): CA 52.747 52.747 54.546 -1.799 RESID 9 (D): CB 40.844 40.844 40.883 -0.039 RESID 9 (D): H 8.432 8.432 8.625 -0.193 RESID 10 (G): N 111.908 111.908 108.145 3.763 RESID 10 (G): C 174.822 174.822 174.442 0.380 RESID 10 (G): CA 45.244 45.244 45.045 0.199 RESID 10 (G): H 9.727 9.727 8.439 1.288 RESID 11 (Q): N 118.395 118.395 120.501 -2.106 RESID 11 (Q): C 174.711 174.711 174.988 -0.277 RESID 11 (Q): CA 53.398 53.398 55.627 -2.229 RESID 11 (Q): CB 30.306 30.306 30.095 0.211 RESID 11 (Q): H 8.416 8.416 8.336 0.080 RESID 12 (A): N 121.020 121.020 128.140 -7.120 RESID 12 (A): HA 4.943 4.943 4.533 0.410 RESID 12 (A): C 177.990 177.990 175.811 2.179 RESID 12 (A): CA 50.511 50.511 51.310 -0.799 RESID 12 (A): CB 20.147 20.147 20.275 -0.128 RESID 12 (A): H 7.933 7.933 8.455 -0.522 RESID 13 (Y): N 121.755 121.755 118.266 3.489 RESID 13 (Y): C 175.519 175.519 173.511 2.008 RESID 13 (Y): CA 59.090 59.090 55.582 3.508 RESID 13 (Y): CB 43.180 43.180 40.550 2.630 RESID 13 (Y): H 9.575 9.575 7.795 1.780 RESID 14 (V): N 112.251 112.251 119.629 -7.378 RESID 14 (V): C 174.074 174.074 174.594 -0.520 RESID 14 (V): CA 59.090 59.090 59.310 -0.220 RESID 14 (V): CB 32.750 32.750 35.429 -2.679 RESID 14 (V): H 9.659 9.659 9.063 0.596 RESID 15 (R): N 124.657 124.657 122.992 1.665 RESID 15 (R): C 174.948 174.948 175.504 -0.556 RESID 15 (R): CA 53.520 53.520 55.312 -1.792 RESID 15 (R): CB 32.533 32.533 30.912 1.621 RESID 15 (R): H 8.503 8.503 8.538 -0.035 RESID 16 (K): N 128.240 128.240 127.128 1.112 RESID 16 (K): C 175.974 175.974 175.715 0.259 RESID 16 (K): CA 55.776 55.776 55.314 0.462 RESID 16 (K): CB 36.553 36.553 34.263 2.290 RESID 16 (K): H 9.052 9.052 8.245 0.807 RESID 17 (D): N 130.562 130.562 124.609 5.953 RESID 17 (D): C 175.822 175.822 176.317 -0.495 RESID 17 (D): CA 56.447 56.447 54.576 1.871 RESID 17 (D): CB 40.192 40.192 39.473 0.719 RESID 17 (D): H 10.886 10.886 8.957 1.929 RESID 18 (G): N 104.754 104.754 105.484 -0.730 RESID 18 (G): C 173.104 173.104 173.090 0.014 RESID 18 (G): CA 45.244 45.244 44.981 0.263 RESID 18 (G): H 9.353 9.353 8.338 1.015 RESID 19 (E): N 117.501 117.501 118.536 -1.035 RESID 19 (E): HA 4.648 4.648 4.000 0.648 RESID 19 (E): C 176.166 176.166 175.279 0.887 RESID 19 (E): CA 53.865 53.865 54.092 -0.227 RESID 19 (E): CB 33.130 33.130 32.886 0.244 RESID 19 (E): H 7.813 7.813 7.744 0.069 RESID 20 (W): N 122.768 122.768 121.973 0.795 RESID 20 (W): HA 4.667 4.667 4.872 -0.205 RESID 20 (W): C 176.302 176.302 176.680 -0.378 RESID 20 (W): CA 55.878 55.878 56.368 -0.490 RESID 20 (W): CB 29.545 29.545 29.440 0.105 RESID 20 (W): H 9.094 9.094 7.762 1.332 RESID 21 (V): N 123.071 123.071 124.905 -1.834 RESID 21 (V): HA 4.985 4.985 4.414 0.571 RESID 21 (V): C 175.640 175.640 175.221 0.419 RESID 21 (V): CA 59.537 59.537 60.691 -1.154 RESID 21 (V): CB 34.651 34.651 35.304 -0.653 RESID 21 (V): H 9.868 9.868 8.528 1.340 RESID 22 (L): N 127.193 127.193 128.767 -1.574 RESID 22 (L): HA 4.422 4.422 4.521 -0.099 RESID 22 (L): C 179.268 179.268 178.409 0.859 RESID 22 (L): CA 55.634 55.634 55.683 -0.049 RESID 22 (L): CB 41.279 41.279 42.309 -1.030 RESID 22 (L): H 8.812 8.812 8.847 -0.035 RESID 23 (L): N 126.386 126.386 128.286 -1.900 RESID 23 (L): C 178.844 178.844 178.545 0.299 RESID 23 (L): CA 57.403 57.403 57.802 -0.399 RESID 23 (L): CB 41.061 41.061 42.285 -1.224 RESID 23 (L): H 8.562 8.562 8.463 0.099 RESID 24 (S): N 113.100 113.100 112.061 1.039 RESID 24 (S): HA 4.621 4.621 4.199 0.422 RESID 24 (S): C 176.676 176.676 175.827 0.849 RESID 24 (S): CA 60.960 60.960 61.225 -0.265 RESID 24 (S): CB 61.650 61.650 62.619 -0.969 RESID 24 (S): H 9.098 9.098 8.618 0.480 RESID 25 (T): N 116.715 116.715 116.231 0.484 RESID 25 (T): HA 3.915 3.915 4.144 -0.229 RESID 25 (T): CA 64.599 64.599 64.555 0.044 RESID 25 (T): CB 68.657 68.657 68.380 0.277 RESID 25 (T): H 7.238 7.238 7.720 -0.482 RESID 26 (F): N 118.488 118.488 118.277 0.211 RESID 26 (F): HA 4.110 4.110 4.459 -0.349 RESID 26 (F): C 176.181 176.181 176.645 -0.464 RESID 26 (F): CA 58.627 58.627 60.110 -1.483 RESID 26 (F): CB 39.793 39.793 39.626 0.167 RESID 26 (F): H 7.945 7.945 7.661 0.284 RESID 27 (L): N 118.525 118.525 119.354 -0.829 RESID 27 (L): HA 4.523 4.523 4.285 0.238 RESID 27 (L): C 177.752 177.752 178.454 -0.702 RESID 27 (L): CA 54.679 54.679 56.209 -1.530 RESID 27 (L): CB 41.333 41.333 42.613 -1.280 RESID 27 (L): H 7.290 7.290 7.608 -0.318 RESID 28 (G): N 108.823 108.823 104.867 3.956 RESID 28 (G): C 174.630 174.630 175.077 -0.447 RESID 28 (G): CA 45.374 45.374 45.447 -0.073 RESID 28 (G): H 8.242 8.242 7.965 0.277 RESID 29 (S): N 116.210 116.210 116.315 -0.105 RESID 29 (S): HA 4.626 4.626 4.470 0.156 RESID 29 (S): C 175.312 175.312 174.192 1.120 RESID 29 (S): CA 57.992 57.992 58.054 -0.062 RESID 29 (S): CB 63.605 63.605 61.307 2.298 RESID 29 (S): H 8.310 8.310 8.156 0.154 RESID 30 (S): N 118.892 118.892 120.253 -1.361 RESID 30 (S): HA 4.597 4.597 4.622 -0.025 RESID 30 (S): C 175.479 175.479 175.311 0.168 RESID 30 (S): CA 58.582 58.582 58.745 -0.163 RESID 30 (S): CB 63.605 63.605 64.138 -0.533 RESID 30 (S): H 8.593 8.593 8.506 0.087 RESID 31 (G): N 111.354 111.354 111.867 -0.513 RESID 31 (G): C 174.428 174.428 175.599 -1.171 RESID 31 (G): CA 45.456 45.456 46.149 -0.693 RESID 31 (G): H 8.584 8.584 8.387 0.197 RESID 32 (N): N 119.486 119.486 120.649 -1.163 RESID 32 (N): HA 4.817 4.817 4.861 -0.044 RESID 32 (N): C 175.928 175.928 176.648 -0.720 RESID 32 (N): CA 53.215 53.215 52.822 0.393 RESID 32 (N): CB 38.780 38.780 37.235 1.545 RESID 32 (N): H 8.393 8.393 8.628 -0.235 RESID 33 (E): N 122.031 122.031 120.283 1.748 RESID 33 (E): HA 4.271 4.271 4.023 0.248 RESID 33 (E): CA 57.426 57.426 58.797 -1.371 RESID 33 (E): CB 29.328 29.328 29.272 0.056 RESID 33 (E): H 8.711 8.711 8.255 0.456 RESID 34 (Q): N 120.866 120.866 117.233 3.633 RESID 34 (Q): HA 4.271 4.271 4.127 0.144 RESID 34 (Q): CA 56.226 56.226 58.626 -2.400 RESID 34 (Q): CB 28.839 28.839 28.990 -0.151 RESID 34 (Q): H 8.438 8.438 7.616 0.822 RESID 35 (E): N 122.323 122.323 120.040 2.283 RESID 35 (E): HA 4.319 4.319 4.261 0.058 RESID 35 (E): C 177.176 177.176 179.011 -1.835 RESID 35 (E): CA 56.996 56.996 59.241 -2.245 RESID 35 (E): CB 29.545 29.545 29.196 0.349 RESID 35 (E): H 8.424 8.424 7.653 0.771 RESID 36 (L): N 122.904 122.904 116.510 6.394 RESID 36 (L): HA 4.319 4.319 4.182 0.137 RESID 36 (L): CA 55.898 55.898 56.992 -1.094 RESID 36 (L): CB 41.496 41.496 41.244 0.252 RESID 36 (L): H 8.342 8.342 7.534 0.808 RESID 38 (E): N 121.931 121.931 121.367 0.564 RESID 38 (E): HA 4.396 4.396 4.093 0.303 RESID 38 (E): C 177.318 177.318 178.288 -0.970 RESID 38 (E): CA 56.366 56.366 59.498 -3.131 RESID 38 (E): CB 29.328 29.328 29.387 -0.059 RESID 38 (E): H 8.342 8.342 8.000 0.342 RESID 39 (L): N 123.317 123.317 120.274 3.043 RESID 39 (L): HA 4.348 4.348 2.405 1.943 RESID 39 (L): CA 56.833 56.833 57.896 -1.063 RESID 39 (L): CB 41.387 41.387 41.493 -0.106 RESID 39 (L): H 8.342 8.342 7.210 1.132 RESID 40 (D): N 119.726 119.726 117.413 2.313 RESID 40 (D): HA 4.571 4.571 4.260 0.311 RESID 40 (D): CA 55.589 55.589 58.391 -2.802 RESID 40 (D): H 8.530 8.530 8.361 0.169 RESID 41 (K): N 121.200 121.200 120.452 0.748 RESID 41 (K): HA 4.164 4.164 4.154 0.010 RESID 41 (K): CA 58.220 58.220 58.847 -0.627 RESID 41 (K): H 8.145 8.145 7.359 0.786 RESID 42 (W): N 120.615 120.615 119.347 1.268 RESID 42 (W): HA 4.597 4.597 4.404 0.193 RESID 42 (W): C 177.641 177.641 178.023 -0.382 RESID 42 (W): CA 58.561 58.561 58.753 -0.192 RESID 42 (W): CB 28.839 28.839 27.925 0.914 RESID 42 (W): H 8.025 8.025 8.008 0.017 RESID 43 (A): N 122.056 122.056 120.286 1.770 RESID 43 (A): HA 4.140 4.140 4.075 0.065 RESID 43 (A): C 172.776 172.776 179.476 -6.700 RESID 43 (A): CA 54.864 54.864 55.219 -0.356 RESID 43 (A): CB 17.974 17.974 18.094 -0.120 RESID 43 (A): H 8.199 8.199 7.791 0.408 RESID 44 (S): N 113.378 113.378 114.374 -0.996 RESID 44 (S): HA 4.376 4.376 4.160 0.216 RESID 44 (S): C 176.767 176.767 176.372 0.395 RESID 44 (S): CA 60.980 60.980 61.569 -0.589 RESID 44 (S): CB 62.410 62.410 62.850 -0.440 RESID 44 (S): H 8.210 8.210 7.854 0.356 RESID 45 (L): N 123.425 123.425 120.483 2.942 RESID 45 (L): HA 4.194 4.194 2.767 1.427 RESID 45 (L): CA 57.606 57.606 56.576 1.030 RESID 45 (L): CB 41.170 41.170 41.427 -0.257 RESID 45 (L): H 7.906 7.906 7.187 0.719 RESID 46 (W): N 118.572 118.572 120.156 -1.584 RESID 46 (W): HA 4.655 4.655 4.160 0.495 RESID 46 (W): C 177.838 177.838 178.136 -0.298 RESID 46 (W): CA 58.907 58.907 59.749 -0.842 RESID 46 (W): CB 29.219 29.219 29.620 -0.401 RESID 46 (W): H 8.043 8.043 7.491 0.552 RESID 47 (N): N 116.564 116.564 118.310 -1.746 RESID 47 (N): HA 4.626 4.626 4.186 0.440 RESID 47 (N): C 176.904 176.904 177.456 -0.552 RESID 47 (N): CA 55.045 55.045 56.273 -1.228 RESID 47 (N): CB 38.563 38.563 37.906 0.657 RESID 47 (N): H 8.174 8.174 8.529 -0.355 RESID 48 (W): N 121.421 121.421 119.305 2.116 RESID 48 (W): HA 4.367 4.367 4.511 -0.144 RESID 48 (W): CA 59.517 59.517 58.052 1.465 RESID 48 (W): CB 28.893 28.893 27.932 0.961 RESID 48 (W): H 8.145 8.145 7.317 0.828 RESID 49 (F): N 118.299 118.299 120.861 -2.562 RESID 49 (F): HA 4.252 4.252 4.368 -0.116 RESID 49 (F): C 175.565 175.565 175.954 -0.389 RESID 49 (F): CA 58.887 58.887 60.573 -1.686 RESID 49 (F): CB 38.671 38.671 38.005 0.666 RESID 49 (F): H 8.036 8.036 7.229 0.807 RESID 50 (N): N 118.836 118.836 119.337 -0.501 RESID 50 (N): HA 4.626 4.626 4.489 0.137 RESID 50 (N): C 176.439 176.439 177.595 -1.156 RESID 50 (N): CA 53.215 53.215 55.724 -2.510 RESID 50 (N): CB 38.128 38.128 38.374 -0.246 RESID 50 (N): H 7.795 7.795 7.681 0.114 RESID 51 (I): N 120.218 120.218 117.886 2.332 RESID 51 (I): HA 3.791 3.791 3.982 -0.191 RESID 51 (I): C 177.202 177.202 177.112 0.090 RESID 51 (I): CA 63.102 63.102 64.527 -1.425 RESID 51 (I): CB 37.367 37.367 37.616 -0.249 RESID 51 (I): H 8.147 8.147 8.156 -0.009 RESID 52 (T): N 115.352 115.352 114.173 1.179 RESID 52 (T): HA 4.031 4.031 4.127 -0.096 RESID 52 (T): C 176.095 176.095 176.214 -0.119 RESID 52 (T): CA 65.148 65.148 66.511 -1.363 RESID 52 (T): CB 68.277 68.277 68.953 -0.676 RESID 52 (T): H 8.009 8.009 7.724 0.285 RESID 53 (N): N 119.874 119.874 118.819 1.055 RESID 53 (N): HA 4.636 4.636 4.337 0.299 RESID 53 (N): C 176.530 176.530 177.315 -0.785 RESID 53 (N): CA 54.457 54.457 55.293 -0.836 RESID 53 (N): CB 37.802 37.802 38.217 -0.415 RESID 53 (N): H 7.972 7.972 7.977 -0.005 RESID 54 (W): N 120.192 120.192 118.610 1.582 RESID 54 (W): HA 4.655 4.655 4.790 -0.135 RESID 54 (W): CA 58.643 58.643 58.075 0.568 RESID 54 (W): CB 29.165 29.165 29.230 -0.065 RESID 54 (W): H 7.897 7.897 7.391 0.506 RESID 55 (L): N 118.354 118.354 120.654 -2.300 RESID 55 (L): HA 4.088 4.088 3.917 0.171 RESID 55 (L): C 177.975 177.975 178.750 -0.775 RESID 55 (L): CA 56.470 56.470 58.287 -1.817 RESID 55 (L): CB 40.898 40.898 41.507 -0.609 RESID 55 (L): H 7.931 7.931 7.601 0.330 RESID 56 (W): N 118.335 118.335 116.189 2.146 RESID 56 (W): HA 4.367 4.367 4.393 -0.026 RESID 56 (W): C 176.863 176.863 177.740 -0.877 RESID 56 (W): CA 59.070 59.070 60.249 -1.179 RESID 56 (W): CB 28.839 28.839 29.035 -0.196 RESID 56 (W): H 7.665 7.665 8.026 -0.361 RESID 57 (Y): N 116.808 116.808 118.022 -1.214 RESID 57 (Y): HA 4.172 4.172 4.258 -0.087 RESID 57 (Y): C 176.085 176.085 177.579 -1.494 RESID 57 (Y): CA 59.865 59.865 60.807 -0.942 RESID 57 (Y): CB 38.563 38.563 39.070 -0.507 RESID 57 (Y): H 7.578 7.578 7.715 -0.137 RESID 58 (I): N 115.526 115.526 117.109 -1.583 RESID 58 (I): HA 4.265 4.265 3.870 0.395 RESID 58 (I): C 174.782 174.782 176.710 -1.928 RESID 58 (I): CA 60.940 60.940 63.785 -2.845 RESID 58 (I): CB 38.182 38.182 38.894 -0.712 RESID 58 (I): H 7.586 7.586 8.542 -0.956 N HA C CA CB H RESID 3 (I): 3.310 ----- ----- -2.967 1.389 0.488 RESID 5 (E): -5.081 -0.170 0.392 -0.245 -0.388 -1.182 RESID 6 (A): 9.062 -0.563 ----- -0.973 -2.763 0.208 RESID 8 (R): 2.217 -0.508 -0.395 -0.511 -2.304 0.270 RESID 9 (D): 1.910 ----- 0.875 -1.799 -0.039 -0.193 RESID 10 (G): 3.763 ----- 0.380 0.199 ----- 1.288 RESID 11 (Q): -2.106 ----- -0.277 -2.229 0.211 0.080 RESID 12 (A): -7.120 0.410 2.179 -0.799 -0.128 -0.522 RESID 13 (Y): 3.489 ----- 2.008 3.508 2.630 1.780 RESID 14 (V): -7.378 ----- -0.520 -0.220 -2.679 0.596 RESID 15 (R): 1.665 ----- -0.556 -1.792 1.621 -0.035 RESID 16 (K): 1.112 ----- 0.259 0.462 2.290 0.807 RESID 17 (D): 5.953 ----- -0.495 1.871 0.719 1.929 RESID 18 (G): -0.730 ----- 0.014 0.263 ----- 1.015 RESID 19 (E): -1.035 0.648 0.887 -0.227 0.244 0.069 RESID 20 (W): 0.795 -0.205 -0.378 -0.490 0.105 1.332 RESID 21 (V): -1.834 0.571 0.419 -1.154 -0.653 1.340 RESID 22 (L): -1.574 -0.099 0.859 -0.049 -1.030 -0.035 RESID 23 (L): -1.900 ----- 0.299 -0.399 -1.224 0.099 RESID 24 (S): 1.039 0.422 0.849 -0.265 -0.969 0.480 RESID 25 (T): 0.484 -0.229 ----- 0.044 0.277 -0.482 RESID 26 (F): 0.211 -0.349 -0.464 -1.483 0.167 0.284 RESID 27 (L): -0.829 0.238 -0.702 -1.530 -1.280 -0.318 RESID 28 (G): 3.956 ----- -0.447 -0.073 ----- 0.277 RESID 29 (S): -0.105 0.156 1.120 -0.062 2.298 0.154 RESID 30 (S): -1.361 -0.025 0.168 -0.163 -0.533 0.087 RESID 31 (G): -0.513 ----- -1.171 -0.693 ----- 0.197 RESID 32 (N): -1.163 -0.044 -0.720 0.393 1.545 -0.235 RESID 33 (E): 1.748 0.248 ----- -1.371 0.056 0.456 RESID 34 (Q): 3.633 0.144 ----- -2.400 -0.151 0.822 RESID 35 (E): 2.283 0.058 -1.835 -2.245 0.349 0.771 RESID 36 (L): 6.394 0.137 ----- -1.094 0.252 0.808 RESID 38 (E): 0.564 0.303 -0.970 -3.131 -0.059 0.342 RESID 39 (L): 3.043 1.943 ----- -1.063 -0.106 1.132 RESID 40 (D): 2.313 0.311 ----- -2.802 ----- 0.169 RESID 41 (K): 0.748 0.010 ----- -0.627 ----- 0.786 RESID 42 (W): 1.268 0.193 -0.382 -0.192 0.914 0.017 RESID 43 (A): 1.770 0.065 -6.700 -0.356 -0.120 0.408 RESID 44 (S): -0.996 0.216 0.395 -0.589 -0.440 0.356 RESID 45 (L): 2.942 1.427 ----- 1.030 -0.257 0.719 RESID 46 (W): -1.584 0.495 -0.298 -0.842 -0.401 0.552 RESID 47 (N): -1.746 0.440 -0.552 -1.228 0.657 -0.355 RESID 48 (W): 2.116 -0.144 ----- 1.465 0.961 0.828 RESID 49 (F): -2.562 -0.116 -0.389 -1.686 0.666 0.807 RESID 50 (N): -0.501 0.137 -1.156 -2.510 -0.246 0.114 RESID 51 (I): 2.332 -0.191 0.090 -1.425 -0.249 -0.009 RESID 52 (T): 1.179 -0.096 -0.119 -1.363 -0.676 0.285 RESID 53 (N): 1.055 0.299 -0.785 -0.836 -0.415 -0.005 RESID 54 (W): 1.582 -0.135 ----- 0.568 -0.065 0.506 RESID 55 (L): -2.300 0.171 -0.775 -1.817 -0.609 0.330 RESID 56 (W): 2.146 -0.026 -0.877 -1.179 -0.196 -0.361 RESID 57 (Y): -1.214 -0.087 -1.494 -0.942 -0.507 -0.137 RESID 58 (I): -1.583 0.395 -1.928 -2.845 -0.712 -0.956 DATA CS_STAT_INFO N RMS: 2.948 ppm Count: 54 Average Difference: -0.582 +/- 2.917 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 44 Average Difference: -0.168 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.357 ppm Count: 42 Average Difference: 0.300 +/- 1.340 ppm DATA CS_STAT_INFO CA RMS: 1.462 ppm Count: 54 Average Difference: 0.790 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.154 ppm Count: 48 Average Difference: 0.096 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 54 Average Difference: -0.335 +/- 0.604 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 120.425 0.045 RESID 2 (Y): C 176.535 176.535 176.236 0.299 RESID 2 (Y): CA 55.995 55.995 57.498 -1.502 RESID 2 (Y): CB 37.313 37.313 39.334 -2.021 RESID 2 (Y): H 7.951 7.951 7.905 0.046 RESID 3 (I): N 118.307 118.307 116.224 2.083 RESID 3 (I): CA 58.968 58.968 61.609 -2.641 RESID 3 (I): CB 38.074 38.074 36.843 1.231 RESID 3 (I): H 8.381 8.381 8.061 0.320 RESID 5 (E): N 118.785 118.785 121.162 -2.377 RESID 5 (E): HA 4.255 4.255 4.348 -0.093 RESID 5 (E): C 176.267 176.267 175.828 0.439 RESID 5 (E): CA 55.959 55.959 56.308 -0.349 RESID 5 (E): CB 30.034 30.034 30.063 -0.029 RESID 5 (E): H 7.710 7.710 8.763 -1.053 RESID 6 (A): N 131.546 131.546 123.213 8.333 RESID 6 (A): HA 3.575 3.575 4.131 -0.556 RESID 6 (A): CA 50.959 50.959 51.881 -0.922 RESID 6 (A): CB 14.389 14.389 17.062 -2.673 RESID 6 (A): H 8.338 8.338 7.942 0.396 RESID 8 (R): N 126.915 126.915 123.465 3.450 RESID 8 (R): HA 4.070 4.070 4.594 -0.524 RESID 8 (R): C 175.110 175.110 174.880 0.230 RESID 8 (R): CA 54.699 54.699 55.324 -0.625 RESID 8 (R): CB 28.078 28.078 30.901 -2.823 RESID 8 (R): H 8.725 8.725 8.210 0.515 RESID 9 (D): N 123.653 123.653 123.540 0.113 RESID 9 (D): C 178.015 178.015 176.722 1.293 RESID 9 (D): CA 52.747 52.747 54.556 -1.809 RESID 9 (D): CB 40.844 40.844 41.552 -0.708 RESID 9 (D): H 8.432 8.432 8.794 -0.362 RESID 10 (G): N 111.908 111.908 108.469 3.439 RESID 10 (G): C 174.822 174.822 175.006 -0.184 RESID 10 (G): CA 45.244 45.244 45.373 -0.129 RESID 10 (G): H 9.727 9.727 8.447 1.280 RESID 11 (Q): N 118.395 118.395 118.121 0.274 RESID 11 (Q): C 174.711 174.711 174.197 0.514 RESID 11 (Q): CA 53.398 53.398 55.189 -1.791 RESID 11 (Q): CB 30.306 30.306 29.856 0.450 RESID 11 (Q): H 8.416 8.416 7.954 0.462 RESID 12 (A): N 121.020 121.020 123.889 -2.869 RESID 12 (A): HA 4.943 4.943 4.290 0.653 RESID 12 (A): C 177.990 177.990 175.647 2.343 RESID 12 (A): CA 50.511 50.511 51.156 -0.645 RESID 12 (A): CB 20.147 20.147 20.907 -0.760 RESID 12 (A): H 7.933 7.933 8.380 -0.447 RESID 13 (Y): N 121.755 121.755 117.015 4.740 RESID 13 (Y): C 175.519 175.519 173.810 1.709 RESID 13 (Y): CA 59.090 59.090 55.667 3.423 RESID 13 (Y): CB 43.180 43.180 40.731 2.449 RESID 13 (Y): H 9.575 9.575 7.573 2.002 RESID 14 (V): N 112.251 112.251 119.731 -7.480 RESID 14 (V): C 174.074 174.074 174.684 -0.610 RESID 14 (V): CA 59.090 59.090 59.250 -0.160 RESID 14 (V): CB 32.750 32.750 35.371 -2.621 RESID 14 (V): H 9.659 9.659 9.128 0.531 RESID 15 (R): N 124.657 124.657 123.693 0.964 RESID 15 (R): C 174.948 174.948 175.758 -0.810 RESID 15 (R): CA 53.520 53.520 55.481 -1.962 RESID 15 (R): CB 32.533 32.533 30.167 2.366 RESID 15 (R): H 8.503 8.503 8.568 -0.065 RESID 16 (K): N 128.240 128.240 126.395 1.845 RESID 16 (K): C 175.974 175.974 175.079 0.895 RESID 16 (K): CA 55.776 55.776 55.514 0.262 RESID 16 (K): CB 36.553 36.553 35.023 1.530 RESID 16 (K): H 9.052 9.052 8.147 0.905 RESID 17 (D): N 130.562 130.562 123.375 7.187 RESID 17 (D): C 175.822 175.822 175.625 0.197 RESID 17 (D): CA 56.447 56.447 55.016 1.431 RESID 17 (D): CB 40.192 40.192 38.816 1.376 RESID 17 (D): H 10.886 10.886 8.849 2.037 RESID 18 (G): N 104.754 104.754 105.018 -0.264 RESID 18 (G): C 173.104 173.104 173.162 -0.058 RESID 18 (G): CA 45.244 45.244 45.225 0.019 RESID 18 (G): H 9.353 9.353 8.295 1.058 RESID 19 (E): N 117.501 117.501 118.159 -0.658 RESID 19 (E): HA 4.648 4.648 4.227 0.421 RESID 19 (E): C 176.166 176.166 174.403 1.763 RESID 19 (E): CA 53.865 53.865 53.708 0.158 RESID 19 (E): CB 33.130 33.130 33.196 -0.066 RESID 19 (E): H 7.813 7.813 7.878 -0.065 RESID 20 (W): N 122.768 122.768 122.943 -0.175 RESID 20 (W): HA 4.667 4.667 4.863 -0.196 RESID 20 (W): C 176.302 176.302 176.132 0.170 RESID 20 (W): CA 55.878 55.878 56.832 -0.954 RESID 20 (W): CB 29.545 29.545 29.395 0.150 RESID 20 (W): H 9.094 9.094 8.316 0.778 RESID 21 (V): N 123.071 123.071 123.811 -0.740 RESID 21 (V): HA 4.985 4.985 4.513 0.472 RESID 21 (V): C 175.640 175.640 175.664 -0.024 RESID 21 (V): CA 59.537 59.537 60.556 -1.019 RESID 21 (V): CB 34.651 34.651 35.538 -0.887 RESID 21 (V): H 9.868 9.868 8.485 1.383 RESID 22 (L): N 127.193 127.193 128.532 -1.339 RESID 22 (L): HA 4.422 4.422 4.567 -0.145 RESID 22 (L): C 179.268 179.268 178.671 0.597 RESID 22 (L): CA 55.634 55.634 55.678 -0.045 RESID 22 (L): CB 41.279 41.279 41.683 -0.404 RESID 22 (L): H 8.812 8.812 8.873 -0.061 RESID 23 (L): N 126.386 126.386 128.210 -1.824 RESID 23 (L): C 178.844 178.844 178.491 0.353 RESID 23 (L): CA 57.403 57.403 58.071 -0.668 RESID 23 (L): CB 41.061 41.061 42.228 -1.167 RESID 23 (L): H 8.562 8.562 8.222 0.340 RESID 24 (S): N 113.100 113.100 114.032 -0.932 RESID 24 (S): HA 4.621 4.621 4.097 0.524 RESID 24 (S): C 176.676 176.676 176.251 0.425 RESID 24 (S): CA 60.960 60.960 61.455 -0.495 RESID 24 (S): CB 61.650 61.650 62.793 -1.143 RESID 24 (S): H 9.098 9.098 8.700 0.398 RESID 25 (T): N 116.715 116.715 118.185 -1.470 RESID 25 (T): HA 3.915 3.915 4.037 -0.122 RESID 25 (T): CA 64.599 64.599 65.733 -1.134 RESID 25 (T): CB 68.657 68.657 68.936 -0.279 RESID 25 (T): H 7.238 7.238 7.687 -0.449 RESID 26 (F): N 118.488 118.488 119.518 -1.030 RESID 26 (F): HA 4.110 4.110 4.477 -0.367 RESID 26 (F): C 176.181 176.181 176.692 -0.511 RESID 26 (F): CA 58.627 58.627 59.536 -0.909 RESID 26 (F): CB 39.793 39.793 39.407 0.386 RESID 26 (F): H 7.945 7.945 8.275 -0.330 RESID 27 (L): N 118.525 118.525 119.567 -1.042 RESID 27 (L): HA 4.523 4.523 4.226 0.297 RESID 27 (L): C 177.752 177.752 177.714 0.038 RESID 27 (L): CA 54.679 54.679 55.772 -1.093 RESID 27 (L): CB 41.333 41.333 42.635 -1.302 RESID 27 (L): H 7.290 7.290 7.667 -0.377 RESID 28 (G): N 108.823 108.823 107.385 1.438 RESID 28 (G): C 174.630 174.630 174.705 -0.075 RESID 28 (G): CA 45.374 45.374 44.764 0.610 RESID 28 (G): H 8.242 8.242 7.655 0.587 RESID 29 (S): N 116.210 116.210 120.043 -3.833 RESID 29 (S): HA 4.626 4.626 3.997 0.629 RESID 29 (S): C 175.312 175.312 174.787 0.525 RESID 29 (S): CA 57.992 57.992 59.838 -1.846 RESID 29 (S): CB 63.605 63.605 62.639 0.966 RESID 29 (S): H 8.310 8.310 8.907 -0.597 RESID 30 (S): N 118.892 118.892 115.306 3.586 RESID 30 (S): HA 4.597 4.597 4.248 0.349 RESID 30 (S): C 175.479 175.479 175.108 0.371 RESID 30 (S): CA 58.582 58.582 60.026 -1.444 RESID 30 (S): CB 63.605 63.605 62.124 1.481 RESID 30 (S): H 8.593 8.593 8.222 0.371 RESID 31 (G): N 111.354 111.354 107.539 3.815 RESID 31 (G): C 174.428 174.428 175.150 -0.722 RESID 31 (G): CA 45.456 45.456 45.932 -0.476 RESID 31 (G): H 8.584 8.584 8.228 0.356 RESID 32 (N): N 119.486 119.486 120.110 -0.624 RESID 32 (N): HA 4.817 4.817 4.559 0.258 RESID 32 (N): C 175.928 175.928 177.247 -1.319 RESID 32 (N): CA 53.215 53.215 54.423 -1.208 RESID 32 (N): CB 38.780 38.780 38.404 0.376 RESID 32 (N): H 8.393 8.393 7.985 0.408 RESID 33 (E): N 122.031 122.031 120.263 1.768 RESID 33 (E): HA 4.271 4.271 3.953 0.318 RESID 33 (E): CA 57.426 57.426 58.901 -1.475 RESID 33 (E): CB 29.328 29.328 28.139 1.189 RESID 33 (E): H 8.711 8.711 8.606 0.105 RESID 34 (Q): N 120.866 120.866 118.643 2.223 RESID 34 (Q): HA 4.271 4.271 4.064 0.207 RESID 34 (Q): CA 56.226 56.226 58.587 -2.361 RESID 34 (Q): CB 28.839 28.839 28.717 0.122 RESID 34 (Q): H 8.438 8.438 7.667 0.771 RESID 35 (E): N 122.323 122.323 119.016 3.307 RESID 35 (E): HA 4.319 4.319 4.162 0.157 RESID 35 (E): C 177.176 177.176 178.822 -1.646 RESID 35 (E): CA 56.996 56.996 58.613 -1.617 RESID 35 (E): CB 29.545 29.545 29.460 0.085 RESID 35 (E): H 8.424 8.424 8.090 0.334 RESID 36 (L): N 122.904 122.904 117.758 5.146 RESID 36 (L): HA 4.319 4.319 4.123 0.196 RESID 36 (L): CA 55.898 55.898 57.405 -1.507 RESID 36 (L): CB 41.496 41.496 42.082 -0.586 RESID 36 (L): H 8.342 8.342 7.436 0.906 RESID 38 (E): N 121.931 121.931 120.823 1.108 RESID 38 (E): HA 4.396 4.396 4.157 0.239 RESID 38 (E): C 177.318 177.318 178.657 -1.339 RESID 38 (E): CA 56.366 56.366 59.324 -2.958 RESID 38 (E): CB 29.328 29.328 29.930 -0.602 RESID 38 (E): H 8.342 8.342 7.884 0.458 RESID 39 (L): N 123.317 123.317 120.288 3.029 RESID 39 (L): HA 4.348 4.348 3.914 0.434 RESID 39 (L): CA 56.833 56.833 57.885 -1.052 RESID 39 (L): CB 41.387 41.387 41.800 -0.413 RESID 39 (L): H 8.342 8.342 7.624 0.718 RESID 40 (D): N 119.726 119.726 117.716 2.010 RESID 40 (D): HA 4.571 4.571 4.339 0.232 RESID 40 (D): CA 55.589 55.589 57.388 -1.799 RESID 40 (D): H 8.530 8.530 7.985 0.545 RESID 41 (K): N 121.200 121.200 120.318 0.882 RESID 41 (K): HA 4.164 4.164 4.123 0.041 RESID 41 (K): CA 58.220 58.220 59.136 -0.916 RESID 41 (K): H 8.145 8.145 8.284 -0.139 RESID 42 (W): N 120.615 120.615 119.006 1.609 RESID 42 (W): HA 4.597 4.597 4.347 0.250 RESID 42 (W): C 177.641 177.641 178.321 -0.680 RESID 42 (W): CA 58.561 58.561 60.941 -2.380 RESID 42 (W): CB 28.839 28.839 28.444 0.395 RESID 42 (W): H 8.025 8.025 7.934 0.091 RESID 43 (A): N 122.056 122.056 120.526 1.530 RESID 43 (A): HA 4.140 4.140 4.049 0.091 RESID 43 (A): C 172.776 172.776 179.730 -6.954 RESID 43 (A): CA 54.864 54.864 55.592 -0.728 RESID 43 (A): CB 17.974 17.974 17.999 -0.025 RESID 43 (A): H 8.199 8.199 7.941 0.258 RESID 44 (S): N 113.378 113.378 114.332 -0.954 RESID 44 (S): HA 4.376 4.376 4.204 0.172 RESID 44 (S): C 176.767 176.767 176.340 0.427 RESID 44 (S): CA 60.980 60.980 61.720 -0.740 RESID 44 (S): CB 62.410 62.410 62.919 -0.509 RESID 44 (S): H 8.210 8.210 7.456 0.754 RESID 45 (L): N 123.425 123.425 120.700 2.725 RESID 45 (L): HA 4.194 4.194 2.859 1.335 RESID 45 (L): CA 57.606 57.606 56.976 0.630 RESID 45 (L): CB 41.170 41.170 41.388 -0.218 RESID 45 (L): H 7.906 7.906 7.436 0.470 RESID 46 (W): N 118.572 118.572 119.965 -1.393 RESID 46 (W): HA 4.655 4.655 4.229 0.426 RESID 46 (W): C 177.838 177.838 177.151 0.687 RESID 46 (W): CA 58.907 58.907 59.676 -0.769 RESID 46 (W): CB 29.219 29.219 29.714 -0.495 RESID 46 (W): H 8.043 8.043 7.970 0.073 RESID 47 (N): N 116.564 116.564 118.333 -1.769 RESID 47 (N): HA 4.626 4.626 4.532 0.094 RESID 47 (N): C 176.904 176.904 177.994 -1.090 RESID 47 (N): CA 55.045 55.045 56.477 -1.432 RESID 47 (N): CB 38.563 38.563 38.637 -0.074 RESID 47 (N): H 8.174 8.174 8.164 0.010 RESID 48 (W): N 121.421 121.421 119.938 1.483 RESID 48 (W): HA 4.367 4.367 4.482 -0.115 RESID 48 (W): CA 59.517 59.517 58.923 0.593 RESID 48 (W): CB 28.893 28.893 27.984 0.909 RESID 48 (W): H 8.145 8.145 7.194 0.951 RESID 49 (F): N 118.299 118.299 120.652 -2.353 RESID 49 (F): HA 4.252 4.252 4.181 0.071 RESID 49 (F): C 175.565 175.565 177.366 -1.801 RESID 49 (F): CA 58.887 58.887 60.818 -1.931 RESID 49 (F): CB 38.671 38.671 37.699 0.972 RESID 49 (F): H 8.036 8.036 7.174 0.862 RESID 50 (N): N 118.836 118.836 119.294 -0.458 RESID 50 (N): HA 4.626 4.626 4.262 0.364 RESID 50 (N): C 176.439 176.439 176.500 -0.061 RESID 50 (N): CA 53.215 53.215 55.528 -2.313 RESID 50 (N): CB 38.128 38.128 38.588 -0.460 RESID 50 (N): H 7.795 7.795 7.536 0.259 RESID 51 (I): N 120.218 120.218 116.845 3.373 RESID 51 (I): HA 3.791 3.791 2.392 1.399 RESID 51 (I): C 177.202 177.202 176.301 0.901 RESID 51 (I): CA 63.102 63.102 64.040 -0.938 RESID 51 (I): CB 37.367 37.367 37.360 0.007 RESID 51 (I): H 8.147 8.147 8.256 -0.109 RESID 52 (T): N 115.352 115.352 113.752 1.600 RESID 52 (T): HA 4.031 4.031 4.043 -0.012 RESID 52 (T): C 176.095 176.095 175.901 0.194 RESID 52 (T): CA 65.148 65.148 66.171 -1.024 RESID 52 (T): CB 68.277 68.277 68.608 -0.331 RESID 52 (T): H 8.009 8.009 7.267 0.742 RESID 53 (N): N 119.874 119.874 120.740 -0.866 RESID 53 (N): HA 4.636 4.636 4.726 -0.090 RESID 53 (N): C 176.530 176.530 177.148 -0.618 RESID 53 (N): CA 54.457 54.457 56.431 -1.974 RESID 53 (N): CB 37.802 37.802 38.848 -1.046 RESID 53 (N): H 7.972 7.972 7.147 0.825 RESID 54 (W): N 120.192 120.192 118.423 1.769 RESID 54 (W): HA 4.655 4.655 4.323 0.332 RESID 54 (W): CA 58.643 58.643 57.849 0.794 RESID 54 (W): CB 29.165 29.165 28.071 1.094 RESID 54 (W): H 7.897 7.897 7.051 0.846 RESID 55 (L): N 118.354 118.354 122.478 -4.124 RESID 55 (L): HA 4.088 4.088 3.850 0.238 RESID 55 (L): C 177.975 177.975 178.677 -0.702 RESID 55 (L): CA 56.470 56.470 58.119 -1.649 RESID 55 (L): CB 40.898 40.898 41.736 -0.838 RESID 55 (L): H 7.931 7.931 7.328 0.603 RESID 56 (W): N 118.335 118.335 117.296 1.039 RESID 56 (W): HA 4.367 4.367 4.275 0.092 RESID 56 (W): C 176.863 176.863 177.000 -0.137 RESID 56 (W): CA 59.070 59.070 59.319 -0.249 RESID 56 (W): CB 28.839 28.839 28.499 0.340 RESID 56 (W): H 7.665 7.665 7.408 0.257 RESID 57 (Y): N 116.808 116.808 119.975 -3.167 RESID 57 (Y): HA 4.172 4.172 3.738 0.434 RESID 57 (Y): C 176.085 176.085 177.843 -1.758 RESID 57 (Y): CA 59.865 59.865 60.477 -0.612 RESID 57 (Y): CB 38.563 38.563 38.498 0.065 RESID 57 (Y): H 7.578 7.578 6.412 1.166 RESID 58 (I): N 115.526 115.526 117.073 -1.547 RESID 58 (I): HA 4.265 4.265 3.800 0.465 RESID 58 (I): C 174.782 174.782 176.334 -1.552 RESID 58 (I): CA 60.940 60.940 63.406 -2.466 RESID 58 (I): CB 38.182 38.182 38.618 -0.436 RESID 58 (I): H 7.586 7.586 8.430 -0.844 N HA C CA CB H RESID 3 (I): 2.083 ----- ----- -2.641 1.231 0.320 RESID 5 (E): -2.377 -0.093 0.439 -0.349 -0.029 -1.053 RESID 6 (A): 8.333 -0.556 ----- -0.922 -2.673 0.396 RESID 8 (R): 3.450 -0.524 0.230 -0.625 -2.823 0.515 RESID 9 (D): 0.113 ----- 1.293 -1.809 -0.708 -0.362 RESID 10 (G): 3.439 ----- -0.184 -0.129 ----- 1.280 RESID 11 (Q): 0.274 ----- 0.514 -1.791 0.450 0.462 RESID 12 (A): -2.869 0.653 2.343 -0.645 -0.760 -0.447 RESID 13 (Y): 4.740 ----- 1.709 3.423 2.449 2.002 RESID 14 (V): -7.480 ----- -0.610 -0.160 -2.621 0.531 RESID 15 (R): 0.964 ----- -0.810 -1.962 2.366 -0.065 RESID 16 (K): 1.845 ----- 0.895 0.262 1.530 0.905 RESID 17 (D): 7.187 ----- 0.197 1.431 1.376 2.037 RESID 18 (G): -0.264 ----- -0.058 0.019 ----- 1.058 RESID 19 (E): -0.658 0.421 1.763 0.158 -0.066 -0.065 RESID 20 (W): -0.175 -0.196 0.170 -0.954 0.150 0.778 RESID 21 (V): -0.740 0.472 -0.024 -1.019 -0.887 1.383 RESID 22 (L): -1.339 -0.145 0.597 -0.045 -0.404 -0.061 RESID 23 (L): -1.824 ----- 0.353 -0.668 -1.167 0.340 RESID 24 (S): -0.932 0.524 0.425 -0.495 -1.143 0.398 RESID 25 (T): -1.470 -0.122 ----- -1.134 -0.279 -0.449 RESID 26 (F): -1.030 -0.367 -0.511 -0.909 0.386 -0.330 RESID 27 (L): -1.042 0.297 0.038 -1.093 -1.302 -0.377 RESID 28 (G): 1.438 ----- -0.075 0.610 ----- 0.587 RESID 29 (S): -3.833 0.629 0.525 -1.846 0.966 -0.597 RESID 30 (S): 3.586 0.349 0.371 -1.444 1.481 0.371 RESID 31 (G): 3.815 ----- -0.722 -0.476 ----- 0.356 RESID 32 (N): -0.624 0.258 -1.319 -1.208 0.376 0.408 RESID 33 (E): 1.768 0.318 ----- -1.475 1.189 0.105 RESID 34 (Q): 2.223 0.207 ----- -2.361 0.122 0.771 RESID 35 (E): 3.307 0.157 -1.646 -1.617 0.085 0.334 RESID 36 (L): 5.146 0.196 ----- -1.507 -0.586 0.906 RESID 38 (E): 1.108 0.239 -1.339 -2.958 -0.602 0.458 RESID 39 (L): 3.029 0.434 ----- -1.052 -0.413 0.718 RESID 40 (D): 2.010 0.232 ----- -1.799 ----- 0.545 RESID 41 (K): 0.882 0.041 ----- -0.916 ----- -0.139 RESID 42 (W): 1.609 0.250 -0.680 -2.380 0.395 0.091 RESID 43 (A): 1.530 0.091 -6.954 -0.728 -0.025 0.258 RESID 44 (S): -0.954 0.172 0.427 -0.740 -0.509 0.754 RESID 45 (L): 2.725 1.335 ----- 0.630 -0.218 0.470 RESID 46 (W): -1.393 0.426 0.687 -0.769 -0.495 0.073 RESID 47 (N): -1.769 0.094 -1.090 -1.432 -0.074 0.010 RESID 48 (W): 1.483 -0.115 ----- 0.593 0.909 0.951 RESID 49 (F): -2.353 0.071 -1.801 -1.931 0.972 0.862 RESID 50 (N): -0.458 0.364 -0.061 -2.313 -0.460 0.259 RESID 51 (I): 3.373 1.399 0.901 -0.938 0.007 -0.109 RESID 52 (T): 1.600 -0.012 0.194 -1.024 -0.331 0.742 RESID 53 (N): -0.866 -0.090 -0.618 -1.974 -1.046 0.825 RESID 54 (W): 1.769 0.332 ----- 0.794 1.094 0.846 RESID 55 (L): -4.124 0.238 -0.702 -1.649 -0.838 0.603 RESID 56 (W): 1.039 0.092 -0.137 -0.249 0.340 0.257 RESID 57 (Y): -3.167 0.434 -1.758 -0.612 0.065 1.166 RESID 58 (I): -1.547 0.465 -1.552 -2.466 -0.436 -0.844 DATA CS_STAT_INFO N RMS: 2.845 ppm Count: 54 Average Difference: -0.604 +/- 2.806 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 44 Average Difference: -0.226 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.422 ppm Count: 42 Average Difference: 0.197 +/- 1.426 ppm DATA CS_STAT_INFO CA RMS: 1.429 ppm Count: 54 Average Difference: 0.904 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 48 Average Difference: 0.104 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.723 ppm Count: 54 Average Difference: -0.394 +/- 0.612 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 120.034 0.436 RESID 2 (Y): C 176.535 176.535 176.265 0.270 RESID 2 (Y): CA 55.995 55.995 57.493 -1.498 RESID 2 (Y): CB 37.313 37.313 39.461 -2.148 RESID 2 (Y): H 7.951 7.951 8.235 -0.284 RESID 3 (I): N 118.307 118.307 116.056 2.251 RESID 3 (I): CA 58.968 58.968 61.724 -2.756 RESID 3 (I): CB 38.074 38.074 36.561 1.513 RESID 3 (I): H 8.381 8.381 8.180 0.201 RESID 5 (E): N 118.785 118.785 120.695 -1.910 RESID 5 (E): HA 4.255 4.255 4.385 -0.130 RESID 5 (E): C 176.267 176.267 175.848 0.419 RESID 5 (E): CA 55.959 55.959 56.264 -0.305 RESID 5 (E): CB 30.034 30.034 30.178 -0.144 RESID 5 (E): H 7.710 7.710 8.638 -0.928 RESID 6 (A): N 131.546 131.546 123.050 8.496 RESID 6 (A): HA 3.575 3.575 4.202 -0.627 RESID 6 (A): CA 50.959 50.959 52.001 -1.042 RESID 6 (A): CB 14.389 14.389 17.440 -3.051 RESID 6 (A): H 8.338 8.338 8.053 0.285 RESID 8 (R): N 126.915 126.915 123.775 3.140 RESID 8 (R): HA 4.070 4.070 4.659 -0.589 RESID 8 (R): C 175.110 175.110 175.145 -0.035 RESID 8 (R): CA 54.699 54.699 56.010 -1.310 RESID 8 (R): CB 28.078 28.078 31.349 -3.271 RESID 8 (R): H 8.725 8.725 8.496 0.229 RESID 9 (D): N 123.653 123.653 122.956 0.697 RESID 9 (D): C 178.015 178.015 176.947 1.068 RESID 9 (D): CA 52.747 52.747 54.355 -1.609 RESID 9 (D): CB 40.844 40.844 41.821 -0.977 RESID 9 (D): H 8.432 8.432 8.734 -0.302 RESID 10 (G): N 111.908 111.908 109.310 2.598 RESID 10 (G): C 174.822 174.822 174.657 0.165 RESID 10 (G): CA 45.244 45.244 45.746 -0.502 RESID 10 (G): H 9.727 9.727 8.418 1.309 RESID 11 (Q): N 118.395 118.395 120.114 -1.719 RESID 11 (Q): C 174.711 174.711 174.797 -0.086 RESID 11 (Q): CA 53.398 53.398 55.501 -2.103 RESID 11 (Q): CB 30.306 30.306 30.032 0.274 RESID 11 (Q): H 8.416 8.416 7.822 0.594 RESID 12 (A): N 121.020 121.020 125.246 -4.226 RESID 12 (A): HA 4.943 4.943 4.287 0.656 RESID 12 (A): C 177.990 177.990 175.727 2.263 RESID 12 (A): CA 50.511 50.511 51.250 -0.739 RESID 12 (A): CB 20.147 20.147 20.534 -0.387 RESID 12 (A): H 7.933 7.933 8.477 -0.544 RESID 13 (Y): N 121.755 121.755 118.178 3.577 RESID 13 (Y): C 175.519 175.519 173.731 1.788 RESID 13 (Y): CA 59.090 59.090 56.084 3.006 RESID 13 (Y): CB 43.180 43.180 39.632 3.549 RESID 13 (Y): H 9.575 9.575 7.717 1.858 RESID 14 (V): N 112.251 112.251 118.554 -6.303 RESID 14 (V): C 174.074 174.074 174.884 -0.810 RESID 14 (V): CA 59.090 59.090 60.066 -0.976 RESID 14 (V): CB 32.750 32.750 35.458 -2.708 RESID 14 (V): H 9.659 9.659 8.454 1.205 RESID 15 (R): N 124.657 124.657 123.181 1.476 RESID 15 (R): C 174.948 174.948 175.438 -0.490 RESID 15 (R): CA 53.520 53.520 55.969 -2.449 RESID 15 (R): CB 32.533 32.533 30.489 2.043 RESID 15 (R): H 8.503 8.503 8.618 -0.115 RESID 16 (K): N 128.240 128.240 125.702 2.538 RESID 16 (K): C 175.974 175.974 175.818 0.156 RESID 16 (K): CA 55.776 55.776 55.347 0.429 RESID 16 (K): CB 36.553 36.553 35.409 1.144 RESID 16 (K): H 9.052 9.052 8.230 0.822 RESID 17 (D): N 130.562 130.562 125.806 4.756 RESID 17 (D): C 175.822 175.822 176.216 -0.394 RESID 17 (D): CA 56.447 56.447 54.752 1.695 RESID 17 (D): CB 40.192 40.192 39.410 0.782 RESID 17 (D): H 10.886 10.886 9.074 1.812 RESID 18 (G): N 104.754 104.754 105.653 -0.899 RESID 18 (G): C 173.104 173.104 173.036 0.068 RESID 18 (G): CA 45.244 45.244 45.101 0.143 RESID 18 (G): H 9.353 9.353 8.426 0.927 RESID 19 (E): N 117.501 117.501 118.846 -1.345 RESID 19 (E): HA 4.648 4.648 4.070 0.578 RESID 19 (E): C 176.166 176.166 175.578 0.588 RESID 19 (E): CA 53.865 53.865 53.908 -0.043 RESID 19 (E): CB 33.130 33.130 32.833 0.297 RESID 19 (E): H 7.813 7.813 8.396 -0.583 RESID 20 (W): N 122.768 122.768 122.597 0.171 RESID 20 (W): HA 4.667 4.667 5.000 -0.333 RESID 20 (W): C 176.302 176.302 176.624 -0.322 RESID 20 (W): CA 55.878 55.878 55.841 0.037 RESID 20 (W): CB 29.545 29.545 29.523 0.022 RESID 20 (W): H 9.094 9.094 7.941 1.153 RESID 21 (V): N 123.071 123.071 124.111 -1.040 RESID 21 (V): HA 4.985 4.985 4.359 0.626 RESID 21 (V): C 175.640 175.640 175.353 0.287 RESID 21 (V): CA 59.537 59.537 60.203 -0.666 RESID 21 (V): CB 34.651 34.651 33.336 1.315 RESID 21 (V): H 9.868 9.868 8.403 1.465 RESID 22 (L): N 127.193 127.193 129.743 -2.550 RESID 22 (L): HA 4.422 4.422 4.504 -0.082 RESID 22 (L): C 179.268 179.268 178.480 0.788 RESID 22 (L): CA 55.634 55.634 55.240 0.393 RESID 22 (L): CB 41.279 41.279 41.973 -0.694 RESID 22 (L): H 8.812 8.812 8.836 -0.024 RESID 23 (L): N 126.386 126.386 127.896 -1.510 RESID 23 (L): C 178.844 178.844 178.850 -0.006 RESID 23 (L): CA 57.403 57.403 58.403 -1.000 RESID 23 (L): CB 41.061 41.061 42.013 -0.952 RESID 23 (L): H 8.562 8.562 8.714 -0.152 RESID 24 (S): N 113.100 113.100 113.528 -0.428 RESID 24 (S): HA 4.621 4.621 4.071 0.550 RESID 24 (S): C 176.676 176.676 176.684 -0.008 RESID 24 (S): CA 60.960 60.960 61.451 -0.491 RESID 24 (S): CB 61.650 61.650 62.694 -1.044 RESID 24 (S): H 9.098 9.098 8.624 0.474 RESID 25 (T): N 116.715 116.715 115.148 1.567 RESID 25 (T): HA 3.915 3.915 4.217 -0.302 RESID 25 (T): CA 64.599 64.599 65.119 -0.520 RESID 25 (T): CB 68.657 68.657 68.790 -0.133 RESID 25 (T): H 7.238 7.238 8.187 -0.949 RESID 26 (F): N 118.488 118.488 121.851 -3.363 RESID 26 (F): HA 4.110 4.110 4.596 -0.486 RESID 26 (F): C 176.181 176.181 176.146 0.035 RESID 26 (F): CA 58.627 58.627 58.865 -0.238 RESID 26 (F): CB 39.793 39.793 39.993 -0.200 RESID 26 (F): H 7.945 7.945 8.497 -0.552 RESID 27 (L): N 118.525 118.525 116.699 1.826 RESID 27 (L): HA 4.523 4.523 4.371 0.152 RESID 27 (L): C 177.752 177.752 178.271 -0.519 RESID 27 (L): CA 54.679 54.679 55.577 -0.898 RESID 27 (L): CB 41.333 41.333 42.519 -1.186 RESID 27 (L): H 7.290 7.290 7.743 -0.453 RESID 28 (G): N 108.823 108.823 105.476 3.347 RESID 28 (G): C 174.630 174.630 175.190 -0.560 RESID 28 (G): CA 45.374 45.374 45.793 -0.419 RESID 28 (G): H 8.242 8.242 8.390 -0.148 RESID 29 (S): N 116.210 116.210 114.961 1.249 RESID 29 (S): HA 4.626 4.626 4.155 0.471 RESID 29 (S): C 175.312 175.312 173.375 1.937 RESID 29 (S): CA 57.992 57.992 60.329 -2.337 RESID 29 (S): CB 63.605 63.605 62.696 0.909 RESID 29 (S): H 8.310 8.310 8.018 0.292 RESID 30 (S): N 118.892 118.892 111.518 7.374 RESID 30 (S): HA 4.597 4.597 4.761 -0.164 RESID 30 (S): C 175.479 175.479 174.255 1.224 RESID 30 (S): CA 58.582 58.582 58.505 0.077 RESID 30 (S): CB 63.605 63.605 63.309 0.296 RESID 30 (S): H 8.593 8.593 7.957 0.635 RESID 31 (G): N 111.354 111.354 108.545 2.809 RESID 31 (G): C 174.428 174.428 173.419 1.009 RESID 31 (G): CA 45.456 45.456 45.478 -0.022 RESID 31 (G): H 8.584 8.584 8.187 0.397 RESID 32 (N): N 119.486 119.486 117.005 2.481 RESID 32 (N): HA 4.817 4.817 4.793 0.024 RESID 32 (N): C 175.928 175.928 176.040 -0.112 RESID 32 (N): CA 53.215 53.215 53.466 -0.251 RESID 32 (N): CB 38.780 38.780 38.565 0.215 RESID 32 (N): H 8.393 8.393 8.094 0.299 RESID 33 (E): N 122.031 122.031 119.575 2.456 RESID 33 (E): HA 4.271 4.271 4.030 0.241 RESID 33 (E): CA 57.426 57.426 59.133 -1.707 RESID 33 (E): CB 29.328 29.328 28.992 0.336 RESID 33 (E): H 8.711 8.711 9.019 -0.308 RESID 34 (Q): N 120.866 120.866 118.405 2.461 RESID 34 (Q): HA 4.271 4.271 4.065 0.206 RESID 34 (Q): CA 56.226 56.226 59.028 -2.802 RESID 34 (Q): CB 28.839 28.839 28.215 0.625 RESID 34 (Q): H 8.438 8.438 8.502 -0.064 RESID 35 (E): N 122.323 122.323 119.578 2.745 RESID 35 (E): HA 4.319 4.319 4.067 0.252 RESID 35 (E): C 177.176 177.176 178.942 -1.766 RESID 35 (E): CA 56.996 56.996 59.011 -2.015 RESID 35 (E): CB 29.545 29.545 28.835 0.710 RESID 35 (E): H 8.424 8.424 7.784 0.640 RESID 36 (L): N 122.904 122.904 118.197 4.707 RESID 36 (L): HA 4.319 4.319 4.048 0.271 RESID 36 (L): CA 55.898 55.898 57.501 -1.603 RESID 36 (L): CB 41.496 41.496 42.097 -0.601 RESID 36 (L): H 8.342 8.342 7.333 1.009 RESID 38 (E): N 121.931 121.931 121.535 0.396 RESID 38 (E): HA 4.396 4.396 4.082 0.314 RESID 38 (E): C 177.318 177.318 178.007 -0.689 RESID 38 (E): CA 56.366 56.366 59.651 -3.285 RESID 38 (E): CB 29.328 29.328 29.434 -0.106 RESID 38 (E): H 8.342 8.342 8.122 0.220 RESID 39 (L): N 123.317 123.317 119.441 3.876 RESID 39 (L): HA 4.348 4.348 3.060 1.288 RESID 39 (L): CA 56.833 56.833 57.816 -0.983 RESID 39 (L): CB 41.387 41.387 41.538 -0.151 RESID 39 (L): H 8.342 8.342 7.446 0.896 RESID 40 (D): N 119.726 119.726 118.027 1.699 RESID 40 (D): HA 4.571 4.571 4.214 0.357 RESID 40 (D): CA 55.589 55.589 58.601 -3.012 RESID 40 (D): H 8.530 8.530 8.609 -0.079 RESID 41 (K): N 121.200 121.200 120.055 1.145 RESID 41 (K): HA 4.164 4.164 4.114 0.050 RESID 41 (K): CA 58.220 58.220 58.928 -0.708 RESID 41 (K): H 8.145 8.145 7.294 0.851 RESID 42 (W): N 120.615 120.615 119.684 0.931 RESID 42 (W): HA 4.597 4.597 4.382 0.215 RESID 42 (W): C 177.641 177.641 178.533 -0.892 RESID 42 (W): CA 58.561 58.561 58.160 0.401 RESID 42 (W): CB 28.839 28.839 28.013 0.826 RESID 42 (W): H 8.025 8.025 8.226 -0.201 RESID 43 (A): N 122.056 122.056 121.336 0.720 RESID 43 (A): HA 4.140 4.140 3.942 0.198 RESID 43 (A): C 172.776 172.776 179.728 -6.952 RESID 43 (A): CA 54.864 54.864 55.189 -0.325 RESID 43 (A): CB 17.974 17.974 17.758 0.216 RESID 43 (A): H 8.199 8.199 8.040 0.159 RESID 44 (S): N 113.378 113.378 114.542 -1.164 RESID 44 (S): HA 4.376 4.376 4.076 0.300 RESID 44 (S): C 176.767 176.767 176.065 0.702 RESID 44 (S): CA 60.980 60.980 61.834 -0.855 RESID 44 (S): CB 62.410 62.410 63.004 -0.594 RESID 44 (S): H 8.210 8.210 7.409 0.801 RESID 45 (L): N 123.425 123.425 121.446 1.979 RESID 45 (L): HA 4.194 4.194 2.627 1.567 RESID 45 (L): CA 57.606 57.606 56.981 0.625 RESID 45 (L): CB 41.170 41.170 41.720 -0.550 RESID 45 (L): H 7.906 7.906 7.110 0.796 RESID 46 (W): N 118.572 118.572 119.786 -1.214 RESID 46 (W): HA 4.655 4.655 4.058 0.597 RESID 46 (W): C 177.838 177.838 178.003 -0.165 RESID 46 (W): CA 58.907 58.907 60.329 -1.422 RESID 46 (W): CB 29.219 29.219 29.612 -0.393 RESID 46 (W): H 8.043 8.043 7.745 0.298 RESID 47 (N): N 116.564 116.564 118.796 -2.232 RESID 47 (N): HA 4.626 4.626 4.604 0.022 RESID 47 (N): C 176.904 176.904 177.523 -0.619 RESID 47 (N): CA 55.045 55.045 56.578 -1.533 RESID 47 (N): CB 38.563 38.563 38.371 0.192 RESID 47 (N): H 8.174 8.174 8.348 -0.174 RESID 48 (W): N 121.421 121.421 118.766 2.655 RESID 48 (W): HA 4.367 4.367 4.527 -0.160 RESID 48 (W): CA 59.517 59.517 57.474 2.043 RESID 48 (W): CB 28.893 28.893 27.930 0.963 RESID 48 (W): H 8.145 8.145 7.382 0.763 RESID 49 (F): N 118.299 118.299 121.179 -2.880 RESID 49 (F): HA 4.252 4.252 4.305 -0.053 RESID 49 (F): C 175.565 175.565 176.370 -0.805 RESID 49 (F): CA 58.887 58.887 59.518 -0.631 RESID 49 (F): CB 38.671 38.671 38.431 0.240 RESID 49 (F): H 8.036 8.036 7.418 0.618 RESID 50 (N): N 118.836 118.836 118.142 0.694 RESID 50 (N): HA 4.626 4.626 4.593 0.033 RESID 50 (N): C 176.439 176.439 176.791 -0.352 RESID 50 (N): CA 53.215 53.215 54.397 -1.182 RESID 50 (N): CB 38.128 38.128 37.648 0.480 RESID 50 (N): H 7.795 7.795 7.794 0.001 RESID 51 (I): N 120.218 120.218 116.065 4.153 RESID 51 (I): HA 3.791 3.791 3.309 0.482 RESID 51 (I): C 177.202 177.202 176.998 0.204 RESID 51 (I): CA 63.102 63.102 64.754 -1.652 RESID 51 (I): CB 37.367 37.367 37.322 0.045 RESID 51 (I): H 8.147 8.147 7.739 0.408 RESID 52 (T): N 115.352 115.352 114.646 0.706 RESID 52 (T): HA 4.031 4.031 4.012 0.019 RESID 52 (T): C 176.095 176.095 176.000 0.095 RESID 52 (T): CA 65.148 65.148 65.755 -0.607 RESID 52 (T): CB 68.277 68.277 68.054 0.223 RESID 52 (T): H 8.009 8.009 7.317 0.692 RESID 53 (N): N 119.874 119.874 120.535 -0.661 RESID 53 (N): HA 4.636 4.636 4.192 0.444 RESID 53 (N): C 176.530 176.530 177.740 -1.210 RESID 53 (N): CA 54.457 54.457 55.445 -0.988 RESID 53 (N): CB 37.802 37.802 38.495 -0.693 RESID 53 (N): H 7.972 7.972 7.210 0.762 RESID 54 (W): N 120.192 120.192 119.762 0.430 RESID 54 (W): HA 4.655 4.655 4.813 -0.158 RESID 54 (W): CA 58.643 58.643 57.768 0.875 RESID 54 (W): CB 29.165 29.165 28.507 0.658 RESID 54 (W): H 7.897 7.897 8.039 -0.142 RESID 55 (L): N 118.354 118.354 121.062 -2.708 RESID 55 (L): HA 4.088 4.088 3.972 0.116 RESID 55 (L): C 177.975 177.975 178.571 -0.596 RESID 55 (L): CA 56.470 56.470 58.218 -1.748 RESID 55 (L): CB 40.898 40.898 41.611 -0.713 RESID 55 (L): H 7.931 7.931 7.830 0.101 RESID 56 (W): N 118.335 118.335 118.122 0.213 RESID 56 (W): HA 4.367 4.367 4.439 -0.072 RESID 56 (W): C 176.863 176.863 177.696 -0.833 RESID 56 (W): CA 59.070 59.070 57.251 1.819 RESID 56 (W): CB 28.839 28.839 27.666 1.173 RESID 56 (W): H 7.665 7.665 7.851 -0.186 RESID 57 (Y): N 116.808 116.808 120.634 -3.826 RESID 57 (Y): HA 4.172 4.172 4.194 -0.022 RESID 57 (Y): C 176.085 176.085 177.017 -0.932 RESID 57 (Y): CA 59.865 59.865 61.242 -1.377 RESID 57 (Y): CB 38.563 38.563 39.147 -0.584 RESID 57 (Y): H 7.578 7.578 8.352 -0.774 RESID 58 (I): N 115.526 115.526 116.776 -1.250 RESID 58 (I): HA 4.265 4.265 4.123 0.142 RESID 58 (I): C 174.782 174.782 176.279 -1.497 RESID 58 (I): CA 60.940 60.940 62.571 -1.631 RESID 58 (I): CB 38.182 38.182 39.353 -1.171 RESID 58 (I): H 7.586 7.586 8.069 -0.483 N HA C CA CB H RESID 3 (I): 2.251 ----- ----- -2.756 1.513 0.201 RESID 5 (E): -1.910 -0.130 0.419 -0.305 -0.144 -0.928 RESID 6 (A): 8.496 -0.627 ----- -1.042 -3.051 0.285 RESID 8 (R): 3.140 -0.589 -0.035 -1.310 -3.271 0.229 RESID 9 (D): 0.697 ----- 1.068 -1.609 -0.977 -0.302 RESID 10 (G): 2.598 ----- 0.165 -0.502 ----- 1.309 RESID 11 (Q): -1.719 ----- -0.086 -2.103 0.274 0.594 RESID 12 (A): -4.226 0.656 2.263 -0.739 -0.387 -0.544 RESID 13 (Y): 3.577 ----- 1.788 3.006 3.549 1.858 RESID 14 (V): -6.303 ----- -0.810 -0.976 -2.708 1.205 RESID 15 (R): 1.476 ----- -0.490 -2.449 2.043 -0.115 RESID 16 (K): 2.538 ----- 0.156 0.429 1.144 0.822 RESID 17 (D): 4.756 ----- -0.394 1.695 0.782 1.812 RESID 18 (G): -0.899 ----- 0.068 0.143 ----- 0.927 RESID 19 (E): -1.345 0.578 0.588 -0.043 0.297 -0.583 RESID 20 (W): 0.171 -0.333 -0.322 0.037 0.022 1.153 RESID 21 (V): -1.040 0.626 0.287 -0.666 1.315 1.465 RESID 22 (L): -2.550 -0.082 0.788 0.393 -0.694 -0.024 RESID 23 (L): -1.510 ----- -0.006 -1.000 -0.952 -0.152 RESID 24 (S): -0.428 0.550 -0.008 -0.491 -1.044 0.474 RESID 25 (T): 1.567 -0.302 ----- -0.520 -0.133 -0.949 RESID 26 (F): -3.363 -0.486 0.035 -0.238 -0.200 -0.552 RESID 27 (L): 1.826 0.152 -0.519 -0.898 -1.186 -0.453 RESID 28 (G): 3.347 ----- -0.560 -0.419 ----- -0.148 RESID 29 (S): 1.249 0.471 1.937 -2.337 0.909 0.292 RESID 30 (S): 7.374 -0.164 1.224 0.077 0.296 0.635 RESID 31 (G): 2.809 ----- 1.009 -0.022 ----- 0.397 RESID 32 (N): 2.481 0.024 -0.112 -0.251 0.215 0.299 RESID 33 (E): 2.456 0.241 ----- -1.707 0.336 -0.308 RESID 34 (Q): 2.461 0.206 ----- -2.802 0.625 -0.064 RESID 35 (E): 2.745 0.252 -1.766 -2.015 0.710 0.640 RESID 36 (L): 4.707 0.271 ----- -1.603 -0.601 1.009 RESID 38 (E): 0.396 0.314 -0.689 -3.285 -0.106 0.220 RESID 39 (L): 3.876 1.288 ----- -0.983 -0.151 0.896 RESID 40 (D): 1.699 0.357 ----- -3.012 ----- -0.079 RESID 41 (K): 1.145 0.050 ----- -0.708 ----- 0.851 RESID 42 (W): 0.931 0.215 -0.892 0.401 0.826 -0.201 RESID 43 (A): 0.720 0.198 -6.952 -0.325 0.216 0.159 RESID 44 (S): -1.164 0.300 0.702 -0.855 -0.594 0.801 RESID 45 (L): 1.979 1.567 ----- 0.625 -0.550 0.796 RESID 46 (W): -1.214 0.597 -0.165 -1.422 -0.393 0.298 RESID 47 (N): -2.232 0.022 -0.619 -1.533 0.192 -0.174 RESID 48 (W): 2.655 -0.160 ----- 2.043 0.963 0.763 RESID 49 (F): -2.880 -0.053 -0.805 -0.631 0.240 0.618 RESID 50 (N): 0.694 0.033 -0.352 -1.182 0.480 0.001 RESID 51 (I): 4.153 0.482 0.204 -1.652 0.045 0.408 RESID 52 (T): 0.706 0.019 0.095 -0.607 0.223 0.692 RESID 53 (N): -0.661 0.444 -1.210 -0.988 -0.693 0.762 RESID 54 (W): 0.430 -0.158 ----- 0.875 0.658 -0.142 RESID 55 (L): -2.708 0.116 -0.596 -1.748 -0.713 0.101 RESID 56 (W): 0.213 -0.072 -0.833 1.819 1.173 -0.186 RESID 57 (Y): -3.826 -0.022 -0.932 -1.377 -0.584 -0.774 RESID 58 (I): -1.250 0.142 -1.497 -1.631 -1.171 -0.483 DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 54 Average Difference: -0.769 +/- 2.794 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 44 Average Difference: -0.182 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.371 ppm Count: 42 Average Difference: 0.181 +/- 1.375 ppm DATA CS_STAT_INFO CA RMS: 1.456 ppm Count: 54 Average Difference: 0.754 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 1.204 ppm Count: 48 Average Difference: 0.071 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.710 ppm Count: 54 Average Difference: -0.288 +/- 0.655 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 120.143 0.327 RESID 2 (Y): C 176.535 176.535 175.873 0.662 RESID 2 (Y): CA 55.995 55.995 57.539 -1.544 RESID 2 (Y): CB 37.313 37.313 39.696 -2.383 RESID 2 (Y): H 7.951 7.951 7.980 -0.029 RESID 3 (I): N 118.307 118.307 115.733 2.574 RESID 3 (I): CA 58.968 58.968 61.866 -2.898 RESID 3 (I): CB 38.074 38.074 36.489 1.585 RESID 3 (I): H 8.381 8.381 8.062 0.319 RESID 5 (E): N 118.785 118.785 120.762 -1.977 RESID 5 (E): HA 4.255 4.255 4.374 -0.119 RESID 5 (E): C 176.267 176.267 175.940 0.327 RESID 5 (E): CA 55.959 55.959 56.251 -0.292 RESID 5 (E): CB 30.034 30.034 30.159 -0.125 RESID 5 (E): H 7.710 7.710 8.656 -0.946 RESID 6 (A): N 131.546 131.546 122.898 8.648 RESID 6 (A): HA 3.575 3.575 4.168 -0.593 RESID 6 (A): CA 50.959 50.959 51.978 -1.019 RESID 6 (A): CB 14.389 14.389 17.296 -2.907 RESID 6 (A): H 8.338 8.338 8.035 0.303 RESID 8 (R): N 126.915 126.915 124.131 2.784 RESID 8 (R): HA 4.070 4.070 4.693 -0.623 RESID 8 (R): C 175.110 175.110 175.181 -0.071 RESID 8 (R): CA 54.699 54.699 55.478 -0.779 RESID 8 (R): CB 28.078 28.078 30.414 -2.336 RESID 8 (R): H 8.725 8.725 8.479 0.246 RESID 9 (D): N 123.653 123.653 123.198 0.455 RESID 9 (D): C 178.015 178.015 177.151 0.864 RESID 9 (D): CA 52.747 52.747 54.913 -2.166 RESID 9 (D): CB 40.844 40.844 41.474 -0.630 RESID 9 (D): H 8.432 8.432 8.632 -0.200 RESID 10 (G): N 111.908 111.908 108.402 3.506 RESID 10 (G): C 174.822 174.822 174.876 -0.054 RESID 10 (G): CA 45.244 45.244 45.131 0.113 RESID 10 (G): H 9.727 9.727 8.368 1.359 RESID 11 (Q): N 118.395 118.395 119.432 -1.037 RESID 11 (Q): C 174.711 174.711 174.318 0.393 RESID 11 (Q): CA 53.398 53.398 55.758 -2.360 RESID 11 (Q): CB 30.306 30.306 29.607 0.699 RESID 11 (Q): H 8.416 8.416 7.866 0.550 RESID 12 (A): N 121.020 121.020 127.944 -6.924 RESID 12 (A): HA 4.943 4.943 4.379 0.564 RESID 12 (A): C 177.990 177.990 175.445 2.545 RESID 12 (A): CA 50.511 50.511 50.926 -0.415 RESID 12 (A): CB 20.147 20.147 20.785 -0.638 RESID 12 (A): H 7.933 7.933 8.493 -0.560 RESID 13 (Y): N 121.755 121.755 116.821 4.934 RESID 13 (Y): C 175.519 175.519 173.513 2.006 RESID 13 (Y): CA 59.090 59.090 55.309 3.781 RESID 13 (Y): CB 43.180 43.180 40.446 2.734 RESID 13 (Y): H 9.575 9.575 7.502 2.073 RESID 14 (V): N 112.251 112.251 119.875 -7.624 RESID 14 (V): C 174.074 174.074 174.830 -0.756 RESID 14 (V): CA 59.090 59.090 59.242 -0.152 RESID 14 (V): CB 32.750 32.750 35.369 -2.619 RESID 14 (V): H 9.659 9.659 9.052 0.607 RESID 15 (R): N 124.657 124.657 122.462 2.195 RESID 15 (R): C 174.948 174.948 175.724 -0.776 RESID 15 (R): CA 53.520 53.520 55.549 -2.029 RESID 15 (R): CB 32.533 32.533 30.711 1.822 RESID 15 (R): H 8.503 8.503 8.618 -0.115 RESID 16 (K): N 128.240 128.240 126.231 2.009 RESID 16 (K): C 175.974 175.974 175.219 0.755 RESID 16 (K): CA 55.776 55.776 55.685 0.091 RESID 16 (K): CB 36.553 36.553 34.799 1.754 RESID 16 (K): H 9.052 9.052 8.390 0.662 RESID 17 (D): N 130.562 130.562 125.149 5.413 RESID 17 (D): C 175.822 175.822 175.515 0.307 RESID 17 (D): CA 56.447 56.447 55.407 1.040 RESID 17 (D): CB 40.192 40.192 39.950 0.242 RESID 17 (D): H 10.886 10.886 8.938 1.948 RESID 18 (G): N 104.754 104.754 104.453 0.301 RESID 18 (G): C 173.104 173.104 173.314 -0.210 RESID 18 (G): CA 45.244 45.244 45.109 0.135 RESID 18 (G): H 9.353 9.353 8.519 0.834 RESID 19 (E): N 117.501 117.501 117.760 -0.259 RESID 19 (E): HA 4.648 4.648 3.713 0.935 RESID 19 (E): C 176.166 176.166 174.885 1.281 RESID 19 (E): CA 53.865 53.865 53.845 0.020 RESID 19 (E): CB 33.130 33.130 33.591 -0.461 RESID 19 (E): H 7.813 7.813 7.974 -0.161 RESID 20 (W): N 122.768 122.768 123.150 -0.382 RESID 20 (W): HA 4.667 4.667 5.283 -0.616 RESID 20 (W): C 176.302 176.302 176.179 0.123 RESID 20 (W): CA 55.878 55.878 56.186 -0.308 RESID 20 (W): CB 29.545 29.545 29.964 -0.419 RESID 20 (W): H 9.094 9.094 7.931 1.163 RESID 21 (V): N 123.071 123.071 124.449 -1.378 RESID 21 (V): HA 4.985 4.985 4.430 0.555 RESID 21 (V): C 175.640 175.640 175.272 0.368 RESID 21 (V): CA 59.537 59.537 59.917 -0.380 RESID 21 (V): CB 34.651 34.651 34.903 -0.252 RESID 21 (V): H 9.868 9.868 8.512 1.355 RESID 22 (L): N 127.193 127.193 128.767 -1.574 RESID 22 (L): HA 4.422 4.422 4.597 -0.175 RESID 22 (L): C 179.268 179.268 178.674 0.594 RESID 22 (L): CA 55.634 55.634 54.977 0.657 RESID 22 (L): CB 41.279 41.279 41.991 -0.712 RESID 22 (L): H 8.812 8.812 8.907 -0.095 RESID 23 (L): N 126.386 126.386 124.347 2.039 RESID 23 (L): C 178.844 178.844 177.826 1.018 RESID 23 (L): CA 57.403 57.403 57.333 0.070 RESID 23 (L): CB 41.061 41.061 41.934 -0.873 RESID 23 (L): H 8.562 8.562 8.264 0.298 RESID 24 (S): N 113.100 113.100 115.244 -2.144 RESID 24 (S): HA 4.621 4.621 4.158 0.463 RESID 24 (S): C 176.676 176.676 176.584 0.092 RESID 24 (S): CA 60.960 60.960 61.735 -0.775 RESID 24 (S): CB 61.650 61.650 62.698 -1.048 RESID 24 (S): H 9.098 9.098 8.566 0.532 RESID 25 (T): N 116.715 116.715 115.489 1.226 RESID 25 (T): HA 3.915 3.915 4.187 -0.272 RESID 25 (T): CA 64.599 64.599 65.365 -0.766 RESID 25 (T): CB 68.657 68.657 68.942 -0.285 RESID 25 (T): H 7.238 7.238 7.972 -0.734 RESID 26 (F): N 118.488 118.488 120.575 -2.087 RESID 26 (F): HA 4.110 4.110 4.602 -0.492 RESID 26 (F): C 176.181 176.181 176.493 -0.312 RESID 26 (F): CA 58.627 58.627 59.185 -0.558 RESID 26 (F): CB 39.793 39.793 40.531 -0.737 RESID 26 (F): H 7.945 7.945 7.748 0.197 RESID 27 (L): N 118.525 118.525 120.258 -1.733 RESID 27 (L): HA 4.523 4.523 4.320 0.203 RESID 27 (L): C 177.752 177.752 177.526 0.226 RESID 27 (L): CA 54.679 54.679 56.405 -1.726 RESID 27 (L): CB 41.333 41.333 43.286 -1.953 RESID 27 (L): H 7.290 7.290 8.065 -0.775 RESID 28 (G): N 108.823 108.823 105.502 3.321 RESID 28 (G): C 174.630 174.630 173.801 0.829 RESID 28 (G): CA 45.374 45.374 44.853 0.521 RESID 28 (G): H 8.242 8.242 8.016 0.226 RESID 29 (S): N 116.210 116.210 116.044 0.166 RESID 29 (S): HA 4.626 4.626 4.401 0.225 RESID 29 (S): C 175.312 175.312 174.478 0.834 RESID 29 (S): CA 57.992 57.992 58.834 -0.842 RESID 29 (S): CB 63.605 63.605 63.697 -0.092 RESID 29 (S): H 8.310 8.310 7.525 0.785 RESID 30 (S): N 118.892 118.892 119.179 -0.287 RESID 30 (S): HA 4.597 4.597 4.457 0.140 RESID 30 (S): C 175.479 175.479 174.587 0.892 RESID 30 (S): CA 58.582 58.582 58.713 -0.131 RESID 30 (S): CB 63.605 63.605 62.488 1.117 RESID 30 (S): H 8.593 8.593 8.459 0.134 RESID 31 (G): N 111.354 111.354 107.548 3.806 RESID 31 (G): C 174.428 174.428 172.889 1.539 RESID 31 (G): CA 45.456 45.456 45.885 -0.428 RESID 31 (G): H 8.584 8.584 7.947 0.637 RESID 32 (N): N 119.486 119.486 116.990 2.496 RESID 32 (N): HA 4.817 4.817 4.734 0.083 RESID 32 (N): C 175.928 175.928 175.580 0.348 RESID 32 (N): CA 53.215 53.215 54.068 -0.853 RESID 32 (N): CB 38.780 38.780 38.881 -0.101 RESID 32 (N): H 8.393 8.393 8.104 0.289 RESID 33 (E): N 122.031 122.031 120.839 1.192 RESID 33 (E): HA 4.271 4.271 3.967 0.304 RESID 33 (E): CA 57.426 57.426 59.215 -1.789 RESID 33 (E): CB 29.328 29.328 28.696 0.632 RESID 33 (E): H 8.711 8.711 8.777 -0.066 RESID 34 (Q): N 120.866 120.866 119.492 1.374 RESID 34 (Q): HA 4.271 4.271 4.024 0.247 RESID 34 (Q): CA 56.226 56.226 58.791 -2.565 RESID 34 (Q): CB 28.839 28.839 28.375 0.464 RESID 34 (Q): H 8.438 8.438 8.284 0.154 RESID 35 (E): N 122.323 122.323 120.011 2.312 RESID 35 (E): HA 4.319 4.319 4.082 0.237 RESID 35 (E): C 177.176 177.176 179.016 -1.840 RESID 35 (E): CA 56.996 56.996 59.081 -2.086 RESID 35 (E): CB 29.545 29.545 29.001 0.544 RESID 35 (E): H 8.424 8.424 7.777 0.647 RESID 36 (L): N 122.904 122.904 118.439 4.465 RESID 36 (L): HA 4.319 4.319 4.026 0.293 RESID 36 (L): CA 55.898 55.898 57.063 -1.165 RESID 36 (L): CB 41.496 41.496 41.881 -0.385 RESID 36 (L): H 8.342 8.342 7.394 0.948 RESID 38 (E): N 121.931 121.931 120.485 1.446 RESID 38 (E): HA 4.396 4.396 4.042 0.354 RESID 38 (E): C 177.318 177.318 178.210 -0.892 RESID 38 (E): CA 56.366 56.366 59.355 -2.989 RESID 38 (E): CB 29.328 29.328 29.433 -0.105 RESID 38 (E): H 8.342 8.342 7.935 0.407 RESID 39 (L): N 123.317 123.317 119.636 3.681 RESID 39 (L): HA 4.348 4.348 2.747 1.601 RESID 39 (L): CA 56.833 56.833 57.713 -0.880 RESID 39 (L): CB 41.387 41.387 41.273 0.114 RESID 39 (L): H 8.342 8.342 7.065 1.277 RESID 40 (D): N 119.726 119.726 118.174 1.552 RESID 40 (D): HA 4.571 4.571 4.242 0.329 RESID 40 (D): CA 55.589 55.589 57.824 -2.235 RESID 40 (D): H 8.530 8.530 8.588 -0.058 RESID 41 (K): N 121.200 121.200 120.248 0.952 RESID 41 (K): HA 4.164 4.164 4.076 0.088 RESID 41 (K): CA 58.220 58.220 59.091 -0.871 RESID 41 (K): H 8.145 8.145 7.216 0.929 RESID 42 (W): N 120.615 120.615 119.667 0.948 RESID 42 (W): HA 4.597 4.597 4.393 0.204 RESID 42 (W): C 177.641 177.641 178.619 -0.978 RESID 42 (W): CA 58.561 58.561 58.168 0.393 RESID 42 (W): CB 28.839 28.839 28.169 0.670 RESID 42 (W): H 8.025 8.025 8.254 -0.229 RESID 43 (A): N 122.056 122.056 121.113 0.943 RESID 43 (A): HA 4.140 4.140 4.111 0.029 RESID 43 (A): C 172.776 172.776 179.732 -6.956 RESID 43 (A): CA 54.864 54.864 55.775 -0.911 RESID 43 (A): CB 17.974 17.974 17.705 0.269 RESID 43 (A): H 8.199 8.199 8.027 0.172 RESID 44 (S): N 113.378 113.378 116.008 -2.630 RESID 44 (S): HA 4.376 4.376 4.197 0.179 RESID 44 (S): C 176.767 176.767 176.718 0.049 RESID 44 (S): CA 60.980 60.980 61.709 -0.729 RESID 44 (S): CB 62.410 62.410 62.814 -0.404 RESID 44 (S): H 8.210 8.210 7.501 0.709 RESID 45 (L): N 123.425 123.425 122.255 1.170 RESID 45 (L): HA 4.194 4.194 3.879 0.315 RESID 45 (L): CA 57.606 57.606 57.670 -0.064 RESID 45 (L): CB 41.170 41.170 42.263 -1.093 RESID 45 (L): H 7.906 7.906 7.567 0.339 RESID 46 (W): N 118.572 118.572 120.255 -1.683 RESID 46 (W): HA 4.655 4.655 4.531 0.124 RESID 46 (W): C 177.838 177.838 178.208 -0.370 RESID 46 (W): CA 58.907 58.907 60.835 -1.928 RESID 46 (W): CB 29.219 29.219 30.058 -0.840 RESID 46 (W): H 8.043 8.043 8.835 -0.792 RESID 47 (N): N 116.564 116.564 118.018 -1.454 RESID 47 (N): HA 4.626 4.626 4.717 -0.091 RESID 47 (N): C 176.904 176.904 177.657 -0.753 RESID 47 (N): CA 55.045 55.045 56.114 -1.069 RESID 47 (N): CB 38.563 38.563 38.706 -0.143 RESID 47 (N): H 8.174 8.174 9.003 -0.829 RESID 48 (W): N 121.421 121.421 120.180 1.241 RESID 48 (W): HA 4.367 4.367 4.707 -0.340 RESID 48 (W): CA 59.517 59.517 56.242 3.275 RESID 48 (W): CB 28.893 28.893 27.980 0.913 RESID 48 (W): H 8.145 8.145 8.102 0.043 RESID 49 (F): N 118.299 118.299 121.294 -2.995 RESID 49 (F): HA 4.252 4.252 3.943 0.309 RESID 49 (F): C 175.565 175.565 175.522 0.043 RESID 49 (F): CA 58.887 58.887 58.406 0.481 RESID 49 (F): CB 38.671 38.671 38.726 -0.055 RESID 49 (F): H 8.036 8.036 7.499 0.537 RESID 50 (N): N 118.836 118.836 118.877 -0.041 RESID 50 (N): HA 4.626 4.626 4.361 0.265 RESID 50 (N): C 176.439 176.439 176.270 0.169 RESID 50 (N): CA 53.215 53.215 54.316 -1.101 RESID 50 (N): CB 38.128 38.128 37.416 0.712 RESID 50 (N): H 7.795 7.795 7.762 0.033 RESID 51 (I): N 120.218 120.218 114.965 5.253 RESID 51 (I): HA 3.791 3.791 2.317 1.474 RESID 51 (I): C 177.202 177.202 176.074 1.128 RESID 51 (I): CA 63.102 63.102 63.445 -0.343 RESID 51 (I): CB 37.367 37.367 36.889 0.478 RESID 51 (I): H 8.147 8.147 7.155 0.992 RESID 52 (T): N 115.352 115.352 113.190 2.162 RESID 52 (T): HA 4.031 4.031 3.894 0.137 RESID 52 (T): C 176.095 176.095 175.317 0.778 RESID 52 (T): CA 65.148 65.148 64.840 0.308 RESID 52 (T): CB 68.277 68.277 68.189 0.088 RESID 52 (T): H 8.009 8.009 6.863 1.146 RESID 53 (N): N 119.874 119.874 120.291 -0.417 RESID 53 (N): HA 4.636 4.636 4.284 0.352 RESID 53 (N): C 176.530 176.530 177.458 -0.928 RESID 53 (N): CA 54.457 54.457 55.710 -1.253 RESID 53 (N): CB 37.802 37.802 38.508 -0.706 RESID 53 (N): H 7.972 7.972 7.552 0.420 RESID 54 (W): N 120.192 120.192 118.119 2.073 RESID 54 (W): HA 4.655 4.655 4.880 -0.225 RESID 54 (W): CA 58.643 58.643 56.782 1.861 RESID 54 (W): CB 29.165 29.165 28.384 0.781 RESID 54 (W): H 7.897 7.897 7.119 0.778 RESID 55 (L): N 118.354 118.354 121.761 -3.407 RESID 55 (L): HA 4.088 4.088 3.978 0.110 RESID 55 (L): C 177.975 177.975 178.489 -0.514 RESID 55 (L): CA 56.470 56.470 59.184 -2.714 RESID 55 (L): CB 40.898 40.898 41.525 -0.627 RESID 55 (L): H 7.931 7.931 7.717 0.214 RESID 56 (W): N 118.335 118.335 117.736 0.599 RESID 56 (W): HA 4.367 4.367 4.527 -0.160 RESID 56 (W): C 176.863 176.863 177.284 -0.421 RESID 56 (W): CA 59.070 59.070 58.249 0.821 RESID 56 (W): CB 28.839 28.839 27.604 1.235 RESID 56 (W): H 7.665 7.665 8.123 -0.458 RESID 57 (Y): N 116.808 116.808 121.108 -4.300 RESID 57 (Y): HA 4.172 4.172 3.870 0.302 RESID 57 (Y): C 176.085 176.085 176.557 -0.472 RESID 57 (Y): CA 59.865 59.865 60.478 -0.613 RESID 57 (Y): CB 38.563 38.563 38.755 -0.192 RESID 57 (Y): H 7.578 7.578 7.629 -0.051 RESID 58 (I): N 115.526 115.526 116.027 -0.501 RESID 58 (I): HA 4.265 4.265 3.818 0.447 RESID 58 (I): C 174.782 174.782 175.640 -0.858 RESID 58 (I): CA 60.940 60.940 62.026 -1.086 RESID 58 (I): CB 38.182 38.182 38.940 -0.758 RESID 58 (I): H 7.586 7.586 7.631 -0.045 N HA C CA CB H RESID 3 (I): 2.574 ----- ----- -2.898 1.585 0.319 RESID 5 (E): -1.977 -0.119 0.327 -0.292 -0.125 -0.946 RESID 6 (A): 8.648 -0.593 ----- -1.019 -2.907 0.303 RESID 8 (R): 2.784 -0.623 -0.071 -0.779 -2.336 0.246 RESID 9 (D): 0.455 ----- 0.864 -2.166 -0.630 -0.200 RESID 10 (G): 3.506 ----- -0.054 0.113 ----- 1.359 RESID 11 (Q): -1.037 ----- 0.393 -2.360 0.699 0.550 RESID 12 (A): -6.924 0.564 2.545 -0.415 -0.638 -0.560 RESID 13 (Y): 4.934 ----- 2.006 3.781 2.734 2.073 RESID 14 (V): -7.624 ----- -0.756 -0.152 -2.619 0.607 RESID 15 (R): 2.195 ----- -0.776 -2.029 1.822 -0.115 RESID 16 (K): 2.009 ----- 0.755 0.091 1.754 0.662 RESID 17 (D): 5.413 ----- 0.307 1.040 0.242 1.948 RESID 18 (G): 0.301 ----- -0.210 0.135 ----- 0.834 RESID 19 (E): -0.259 0.935 1.281 0.020 -0.461 -0.161 RESID 20 (W): -0.382 -0.616 0.123 -0.308 -0.419 1.163 RESID 21 (V): -1.378 0.555 0.368 -0.380 -0.252 1.355 RESID 22 (L): -1.574 -0.175 0.594 0.657 -0.712 -0.095 RESID 23 (L): 2.039 ----- 1.018 0.070 -0.873 0.298 RESID 24 (S): -2.144 0.463 0.092 -0.775 -1.048 0.532 RESID 25 (T): 1.226 -0.272 ----- -0.766 -0.285 -0.734 RESID 26 (F): -2.087 -0.492 -0.312 -0.558 -0.737 0.197 RESID 27 (L): -1.733 0.203 0.226 -1.726 -1.953 -0.775 RESID 28 (G): 3.321 ----- 0.829 0.521 ----- 0.226 RESID 29 (S): 0.166 0.225 0.834 -0.842 -0.092 0.785 RESID 30 (S): -0.287 0.140 0.892 -0.131 1.117 0.134 RESID 31 (G): 3.806 ----- 1.539 -0.428 ----- 0.637 RESID 32 (N): 2.496 0.083 0.348 -0.853 -0.101 0.289 RESID 33 (E): 1.192 0.304 ----- -1.789 0.632 -0.066 RESID 34 (Q): 1.374 0.247 ----- -2.565 0.464 0.154 RESID 35 (E): 2.312 0.237 -1.840 -2.086 0.544 0.647 RESID 36 (L): 4.465 0.293 ----- -1.165 -0.385 0.948 RESID 38 (E): 1.446 0.354 -0.892 -2.989 -0.105 0.407 RESID 39 (L): 3.681 1.601 ----- -0.880 0.114 1.277 RESID 40 (D): 1.552 0.329 ----- -2.235 ----- -0.058 RESID 41 (K): 0.952 0.088 ----- -0.871 ----- 0.929 RESID 42 (W): 0.948 0.204 -0.978 0.393 0.670 -0.229 RESID 43 (A): 0.943 0.029 -6.956 -0.911 0.269 0.172 RESID 44 (S): -2.630 0.179 0.049 -0.729 -0.404 0.709 RESID 45 (L): 1.170 0.315 ----- -0.064 -1.093 0.339 RESID 46 (W): -1.683 0.124 -0.370 -1.928 -0.840 -0.792 RESID 47 (N): -1.454 -0.091 -0.753 -1.069 -0.143 -0.829 RESID 48 (W): 1.241 -0.340 ----- 3.275 0.913 0.043 RESID 49 (F): -2.995 0.309 0.043 0.481 -0.055 0.537 RESID 50 (N): -0.041 0.265 0.169 -1.101 0.712 0.033 RESID 51 (I): 5.253 1.474 1.128 -0.343 0.478 0.992 RESID 52 (T): 2.162 0.137 0.778 0.308 0.088 1.146 RESID 53 (N): -0.417 0.352 -0.928 -1.253 -0.706 0.420 RESID 54 (W): 2.073 -0.225 ----- 1.861 0.781 0.778 RESID 55 (L): -3.407 0.110 -0.514 -2.714 -0.627 0.214 RESID 56 (W): 0.599 -0.160 -0.421 0.821 1.235 -0.458 RESID 57 (Y): -4.300 0.302 -0.472 -0.613 -0.192 -0.051 RESID 58 (I): -0.501 0.447 -0.858 -1.086 -0.758 -0.045 DATA CS_STAT_INFO N RMS: 2.950 ppm Count: 54 Average Difference: -0.606 +/- 2.914 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 44 Average Difference: -0.186 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 1.382 ppm Count: 42 Average Difference: -0.024 +/- 1.399 ppm DATA CS_STAT_INFO CA RMS: 1.452 ppm Count: 54 Average Difference: 0.616 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 1.133 ppm Count: 48 Average Difference: 0.146 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.731 ppm Count: 54 Average Difference: -0.336 +/- 0.656 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 120.498 -0.028 RESID 2 (Y): C 176.535 176.535 176.161 0.374 RESID 2 (Y): CA 55.995 55.995 57.346 -1.351 RESID 2 (Y): CB 37.313 37.313 39.315 -2.002 RESID 2 (Y): H 7.951 7.951 7.875 0.076 RESID 3 (I): N 118.307 118.307 116.121 2.186 RESID 3 (I): CA 58.968 58.968 61.719 -2.752 RESID 3 (I): CB 38.074 38.074 36.428 1.646 RESID 3 (I): H 8.381 8.381 8.162 0.219 RESID 5 (E): N 118.785 118.785 121.680 -2.895 RESID 5 (E): HA 4.255 4.255 4.349 -0.094 RESID 5 (E): C 176.267 176.267 175.907 0.360 RESID 5 (E): CA 55.959 55.959 56.322 -0.362 RESID 5 (E): CB 30.034 30.034 30.059 -0.025 RESID 5 (E): H 7.710 7.710 8.830 -1.120 RESID 6 (A): N 131.546 131.546 122.487 9.059 RESID 6 (A): HA 3.575 3.575 4.095 -0.520 RESID 6 (A): CA 50.959 50.959 51.822 -0.862 RESID 6 (A): CB 14.389 14.389 17.227 -2.837 RESID 6 (A): H 8.338 8.338 7.922 0.416 RESID 8 (R): N 126.915 126.915 123.852 3.063 RESID 8 (R): HA 4.070 4.070 4.673 -0.603 RESID 8 (R): C 175.110 175.110 175.047 0.063 RESID 8 (R): CA 54.699 54.699 55.197 -0.498 RESID 8 (R): CB 28.078 28.078 30.882 -2.804 RESID 8 (R): H 8.725 8.725 8.283 0.442 RESID 9 (D): N 123.653 123.653 123.530 0.123 RESID 9 (D): C 178.015 178.015 177.143 0.872 RESID 9 (D): CA 52.747 52.747 54.753 -2.006 RESID 9 (D): CB 40.844 40.844 41.379 -0.535 RESID 9 (D): H 8.432 8.432 8.587 -0.155 RESID 10 (G): N 111.908 111.908 108.125 3.783 RESID 10 (G): C 174.822 174.822 174.396 0.426 RESID 10 (G): CA 45.244 45.244 45.361 -0.117 RESID 10 (G): H 9.727 9.727 8.392 1.335 RESID 11 (Q): N 118.395 118.395 118.650 -0.255 RESID 11 (Q): C 174.711 174.711 174.716 -0.005 RESID 11 (Q): CA 53.398 53.398 55.452 -2.054 RESID 11 (Q): CB 30.306 30.306 29.588 0.718 RESID 11 (Q): H 8.416 8.416 7.706 0.710 RESID 12 (A): N 121.020 121.020 126.883 -5.863 RESID 12 (A): HA 4.943 4.943 4.485 0.458 RESID 12 (A): C 177.990 177.990 175.626 2.364 RESID 12 (A): CA 50.511 50.511 50.965 -0.454 RESID 12 (A): CB 20.147 20.147 20.596 -0.449 RESID 12 (A): H 7.933 7.933 8.492 -0.559 RESID 13 (Y): N 121.755 121.755 117.799 3.956 RESID 13 (Y): C 175.519 175.519 173.546 1.973 RESID 13 (Y): CA 59.090 59.090 55.265 3.825 RESID 13 (Y): CB 43.180 43.180 40.467 2.713 RESID 13 (Y): H 9.575 9.575 7.540 2.035 RESID 14 (V): N 112.251 112.251 119.973 -7.722 RESID 14 (V): C 174.074 174.074 174.591 -0.517 RESID 14 (V): CA 59.090 59.090 59.184 -0.094 RESID 14 (V): CB 32.750 32.750 35.569 -2.819 RESID 14 (V): H 9.659 9.659 9.051 0.608 RESID 15 (R): N 124.657 124.657 121.656 3.001 RESID 15 (R): C 174.948 174.948 175.627 -0.679 RESID 15 (R): CA 53.520 53.520 54.457 -0.937 RESID 15 (R): CB 32.533 32.533 30.538 1.996 RESID 15 (R): H 8.503 8.503 8.486 0.017 RESID 16 (K): N 128.240 128.240 125.715 2.525 RESID 16 (K): C 175.974 175.974 175.753 0.221 RESID 16 (K): CA 55.776 55.776 55.722 0.054 RESID 16 (K): CB 36.553 36.553 35.255 1.298 RESID 16 (K): H 9.052 9.052 8.409 0.643 RESID 17 (D): N 130.562 130.562 126.222 4.340 RESID 17 (D): C 175.822 175.822 176.307 -0.485 RESID 17 (D): CA 56.447 56.447 54.431 2.016 RESID 17 (D): CB 40.192 40.192 39.329 0.863 RESID 17 (D): H 10.886 10.886 8.965 1.921 RESID 18 (G): N 104.754 104.754 105.797 -1.043 RESID 18 (G): C 173.104 173.104 173.140 -0.036 RESID 18 (G): CA 45.244 45.244 45.137 0.107 RESID 18 (G): H 9.353 9.353 8.420 0.933 RESID 19 (E): N 117.501 117.501 118.221 -0.720 RESID 19 (E): HA 4.648 4.648 4.240 0.408 RESID 19 (E): C 176.166 176.166 175.048 1.118 RESID 19 (E): CA 53.865 53.865 54.316 -0.450 RESID 19 (E): CB 33.130 33.130 33.571 -0.441 RESID 19 (E): H 7.813 7.813 7.805 0.008 RESID 20 (W): N 122.768 122.768 121.837 0.931 RESID 20 (W): HA 4.667 4.667 4.989 -0.322 RESID 20 (W): C 176.302 176.302 176.457 -0.155 RESID 20 (W): CA 55.878 55.878 56.547 -0.669 RESID 20 (W): CB 29.545 29.545 29.102 0.443 RESID 20 (W): H 9.094 9.094 8.268 0.826 RESID 21 (V): N 123.071 123.071 124.556 -1.485 RESID 21 (V): HA 4.985 4.985 4.419 0.566 RESID 21 (V): C 175.640 175.640 175.215 0.425 RESID 21 (V): CA 59.537 59.537 60.545 -1.008 RESID 21 (V): CB 34.651 34.651 35.723 -1.072 RESID 21 (V): H 9.868 9.868 8.478 1.390 RESID 22 (L): N 127.193 127.193 128.857 -1.664 RESID 22 (L): HA 4.422 4.422 4.634 -0.212 RESID 22 (L): C 179.268 179.268 178.684 0.584 RESID 22 (L): CA 55.634 55.634 55.136 0.498 RESID 22 (L): CB 41.279 41.279 41.966 -0.687 RESID 22 (L): H 8.812 8.812 8.920 -0.108 RESID 23 (L): N 126.386 126.386 125.226 1.160 RESID 23 (L): C 178.844 178.844 178.249 0.595 RESID 23 (L): CA 57.403 57.403 57.630 -0.228 RESID 23 (L): CB 41.061 41.061 41.804 -0.743 RESID 23 (L): H 8.562 8.562 8.197 0.365 RESID 24 (S): N 113.100 113.100 115.952 -2.852 RESID 24 (S): HA 4.621 4.621 4.075 0.546 RESID 24 (S): C 176.676 176.676 176.643 0.033 RESID 24 (S): CA 60.960 60.960 61.624 -0.664 RESID 24 (S): CB 61.650 61.650 62.747 -1.097 RESID 24 (S): H 9.098 9.098 8.713 0.385 RESID 25 (T): N 116.715 116.715 113.948 2.767 RESID 25 (T): HA 3.915 3.915 4.214 -0.299 RESID 25 (T): CA 64.599 64.599 65.456 -0.857 RESID 25 (T): CB 68.657 68.657 68.986 -0.329 RESID 25 (T): H 7.238 7.238 7.999 -0.761 RESID 26 (F): N 118.488 118.488 120.789 -2.301 RESID 26 (F): HA 4.110 4.110 4.667 -0.557 RESID 26 (F): C 176.181 176.181 175.916 0.265 RESID 26 (F): CA 58.627 58.627 57.893 0.734 RESID 26 (F): CB 39.793 39.793 40.082 -0.289 RESID 26 (F): H 7.945 7.945 8.252 -0.307 RESID 27 (L): N 118.525 118.525 120.662 -2.137 RESID 27 (L): HA 4.523 4.523 4.172 0.351 RESID 27 (L): C 177.752 177.752 176.909 0.843 RESID 27 (L): CA 54.679 54.679 56.095 -1.416 RESID 27 (L): CB 41.333 41.333 42.828 -1.494 RESID 27 (L): H 7.290 7.290 7.575 -0.285 RESID 28 (G): N 108.823 108.823 105.499 3.324 RESID 28 (G): C 174.630 174.630 174.196 0.434 RESID 28 (G): CA 45.374 45.374 44.836 0.539 RESID 28 (G): H 8.242 8.242 7.834 0.408 RESID 29 (S): N 116.210 116.210 117.166 -0.956 RESID 29 (S): HA 4.626 4.626 4.396 0.230 RESID 29 (S): C 175.312 175.312 174.443 0.869 RESID 29 (S): CA 57.992 57.992 59.512 -1.520 RESID 29 (S): CB 63.605 63.605 63.311 0.294 RESID 29 (S): H 8.310 8.310 8.525 -0.215 RESID 30 (S): N 118.892 118.892 111.911 6.981 RESID 30 (S): HA 4.597 4.597 4.895 -0.298 RESID 30 (S): C 175.479 175.479 173.735 1.744 RESID 30 (S): CA 58.582 58.582 58.171 0.411 RESID 30 (S): CB 63.605 63.605 63.259 0.346 RESID 30 (S): H 8.593 8.593 7.747 0.846 RESID 31 (G): N 111.354 111.354 108.924 2.430 RESID 31 (G): C 174.428 174.428 173.890 0.538 RESID 31 (G): CA 45.456 45.456 46.032 -0.576 RESID 31 (G): H 8.584 8.584 7.758 0.826 RESID 32 (N): N 119.486 119.486 118.690 0.796 RESID 32 (N): HA 4.817 4.817 4.723 0.094 RESID 32 (N): C 175.928 175.928 175.552 0.376 RESID 32 (N): CA 53.215 53.215 53.900 -0.685 RESID 32 (N): CB 38.780 38.780 38.774 0.006 RESID 32 (N): H 8.393 8.393 7.794 0.599 RESID 33 (E): N 122.031 122.031 121.603 0.428 RESID 33 (E): HA 4.271 4.271 3.941 0.330 RESID 33 (E): CA 57.426 57.426 59.455 -2.029 RESID 33 (E): CB 29.328 29.328 29.272 0.056 RESID 33 (E): H 8.711 8.711 7.755 0.956 RESID 34 (Q): N 120.866 120.866 118.920 1.946 RESID 34 (Q): HA 4.271 4.271 4.032 0.239 RESID 34 (Q): CA 56.226 56.226 58.815 -2.589 RESID 34 (Q): CB 28.839 28.839 28.293 0.546 RESID 34 (Q): H 8.438 8.438 8.395 0.043 RESID 35 (E): N 122.323 122.323 119.878 2.445 RESID 35 (E): HA 4.319 4.319 4.102 0.217 RESID 35 (E): C 177.176 177.176 178.823 -1.647 RESID 35 (E): CA 56.996 56.996 58.740 -1.744 RESID 35 (E): CB 29.545 29.545 28.968 0.577 RESID 35 (E): H 8.424 8.424 7.593 0.831 RESID 36 (L): N 122.904 122.904 118.649 4.255 RESID 36 (L): HA 4.319 4.319 4.027 0.292 RESID 36 (L): CA 55.898 55.898 57.547 -1.649 RESID 36 (L): CB 41.496 41.496 41.992 -0.497 RESID 36 (L): H 8.342 8.342 7.434 0.908 RESID 38 (E): N 121.931 121.931 120.828 1.103 RESID 38 (E): HA 4.396 4.396 4.027 0.369 RESID 38 (E): C 177.318 177.318 178.179 -0.861 RESID 38 (E): CA 56.366 56.366 59.611 -3.245 RESID 38 (E): CB 29.328 29.328 29.502 -0.174 RESID 38 (E): H 8.342 8.342 7.616 0.726 RESID 39 (L): N 123.317 123.317 119.557 3.760 RESID 39 (L): HA 4.348 4.348 2.829 1.519 RESID 39 (L): CA 56.833 56.833 57.615 -0.782 RESID 39 (L): CB 41.387 41.387 41.376 0.012 RESID 39 (L): H 8.342 8.342 7.153 1.189 RESID 40 (D): N 119.726 119.726 118.351 1.375 RESID 40 (D): HA 4.571 4.571 4.214 0.357 RESID 40 (D): CA 55.589 55.589 57.499 -1.910 RESID 40 (D): H 8.530 8.530 8.536 -0.006 RESID 41 (K): N 121.200 121.200 119.655 1.545 RESID 41 (K): HA 4.164 4.164 4.068 0.096 RESID 41 (K): CA 58.220 58.220 59.125 -0.905 RESID 41 (K): H 8.145 8.145 7.269 0.876 RESID 42 (W): N 120.615 120.615 119.654 0.961 RESID 42 (W): HA 4.597 4.597 4.382 0.215 RESID 42 (W): C 177.641 177.641 178.611 -0.970 RESID 42 (W): CA 58.561 58.561 58.151 0.410 RESID 42 (W): CB 28.839 28.839 28.145 0.694 RESID 42 (W): H 8.025 8.025 8.180 -0.155 RESID 43 (A): N 122.056 122.056 121.647 0.409 RESID 43 (A): HA 4.140 4.140 4.096 0.044 RESID 43 (A): C 172.776 172.776 179.859 -7.083 RESID 43 (A): CA 54.864 54.864 55.481 -0.617 RESID 43 (A): CB 17.974 17.974 17.801 0.173 RESID 43 (A): H 8.199 8.199 8.011 0.188 RESID 44 (S): N 113.378 113.378 115.779 -2.401 RESID 44 (S): HA 4.376 4.376 4.171 0.205 RESID 44 (S): C 176.767 176.767 176.726 0.041 RESID 44 (S): CA 60.980 60.980 62.165 -1.185 RESID 44 (S): CB 62.410 62.410 62.999 -0.589 RESID 44 (S): H 8.210 8.210 7.538 0.672 RESID 45 (L): N 123.425 123.425 122.118 1.307 RESID 45 (L): HA 4.194 4.194 3.857 0.337 RESID 45 (L): CA 57.606 57.606 57.665 -0.059 RESID 45 (L): CB 41.170 41.170 42.256 -1.086 RESID 45 (L): H 7.906 7.906 7.638 0.268 RESID 46 (W): N 118.572 118.572 120.051 -1.479 RESID 46 (W): HA 4.655 4.655 4.485 0.170 RESID 46 (W): C 177.838 177.838 178.663 -0.825 RESID 46 (W): CA 58.907 58.907 61.248 -2.341 RESID 46 (W): CB 29.219 29.219 29.867 -0.648 RESID 46 (W): H 8.043 8.043 8.711 -0.668 RESID 47 (N): N 116.564 116.564 118.515 -1.951 RESID 47 (N): HA 4.626 4.626 4.516 0.110 RESID 47 (N): C 176.904 176.904 177.902 -0.998 RESID 47 (N): CA 55.045 55.045 55.895 -0.850 RESID 47 (N): CB 38.563 38.563 38.438 0.125 RESID 47 (N): H 8.174 8.174 9.017 -0.843 RESID 48 (W): N 121.421 121.421 119.767 1.654 RESID 48 (W): HA 4.367 4.367 4.617 -0.250 RESID 48 (W): CA 59.517 59.517 56.452 3.065 RESID 48 (W): CB 28.893 28.893 27.990 0.903 RESID 48 (W): H 8.145 8.145 8.055 0.090 RESID 49 (F): N 118.299 118.299 121.428 -3.129 RESID 49 (F): HA 4.252 4.252 4.032 0.220 RESID 49 (F): C 175.565 175.565 176.041 -0.476 RESID 49 (F): CA 58.887 58.887 59.228 -0.341 RESID 49 (F): CB 38.671 38.671 38.666 0.005 RESID 49 (F): H 8.036 8.036 7.561 0.475 RESID 50 (N): N 118.836 118.836 119.756 -0.920 RESID 50 (N): HA 4.626 4.626 4.120 0.506 RESID 50 (N): C 176.439 176.439 176.882 -0.443 RESID 50 (N): CA 53.215 53.215 54.696 -1.481 RESID 50 (N): CB 38.128 38.128 36.696 1.432 RESID 50 (N): H 7.795 7.795 7.846 -0.051 RESID 51 (I): N 120.218 120.218 116.975 3.243 RESID 51 (I): HA 3.791 3.791 4.166 -0.375 RESID 51 (I): C 177.202 177.202 176.869 0.333 RESID 51 (I): CA 63.102 63.102 64.417 -1.315 RESID 51 (I): CB 37.367 37.367 37.360 0.007 RESID 51 (I): H 8.147 8.147 7.445 0.702 RESID 52 (T): N 115.352 115.352 113.292 2.060 RESID 52 (T): HA 4.031 4.031 4.223 -0.192 RESID 52 (T): C 176.095 176.095 176.315 -0.220 RESID 52 (T): CA 65.148 65.148 65.884 -0.736 RESID 52 (T): CB 68.277 68.277 68.727 -0.450 RESID 52 (T): H 8.009 8.009 7.495 0.514 RESID 53 (N): N 119.874 119.874 121.198 -1.324 RESID 53 (N): HA 4.636 4.636 4.805 -0.169 RESID 53 (N): C 176.530 176.530 176.786 -0.256 RESID 53 (N): CA 54.457 54.457 56.377 -1.920 RESID 53 (N): CB 37.802 37.802 38.416 -0.614 RESID 53 (N): H 7.972 7.972 7.988 -0.016 RESID 54 (W): N 120.192 120.192 117.348 2.844 RESID 54 (W): HA 4.655 4.655 4.292 0.363 RESID 54 (W): CA 58.643 58.643 56.722 1.921 RESID 54 (W): CB 29.165 29.165 27.991 1.174 RESID 54 (W): H 7.897 7.897 7.294 0.603 RESID 55 (L): N 118.354 118.354 121.978 -3.624 RESID 55 (L): HA 4.088 4.088 3.930 0.158 RESID 55 (L): C 177.975 177.975 178.397 -0.422 RESID 55 (L): CA 56.470 56.470 59.431 -2.961 RESID 55 (L): CB 40.898 40.898 41.878 -0.980 RESID 55 (L): H 7.931 7.931 7.769 0.162 RESID 56 (W): N 118.335 118.335 116.060 2.275 RESID 56 (W): HA 4.367 4.367 4.483 -0.116 RESID 56 (W): C 176.863 176.863 177.455 -0.592 RESID 56 (W): CA 59.070 59.070 58.888 0.182 RESID 56 (W): CB 28.839 28.839 28.230 0.609 RESID 56 (W): H 7.665 7.665 7.513 0.152 RESID 57 (Y): N 116.808 116.808 120.573 -3.765 RESID 57 (Y): HA 4.172 4.172 4.201 -0.029 RESID 57 (Y): C 176.085 176.085 176.300 -0.215 RESID 57 (Y): CA 59.865 59.865 60.922 -1.057 RESID 57 (Y): CB 38.563 38.563 38.498 0.065 RESID 57 (Y): H 7.578 7.578 7.081 0.497 RESID 58 (I): N 115.526 115.526 115.634 -0.108 RESID 58 (I): HA 4.265 4.265 3.945 0.320 RESID 58 (I): C 174.782 174.782 175.653 -0.871 RESID 58 (I): CA 60.940 60.940 62.061 -1.121 RESID 58 (I): CB 38.182 38.182 39.047 -0.865 RESID 58 (I): H 7.586 7.586 7.643 -0.057 N HA C CA CB H RESID 3 (I): 2.186 ----- ----- -2.752 1.646 0.219 RESID 5 (E): -2.895 -0.094 0.360 -0.362 -0.025 -1.120 RESID 6 (A): 9.059 -0.520 ----- -0.862 -2.837 0.416 RESID 8 (R): 3.063 -0.603 0.063 -0.498 -2.804 0.442 RESID 9 (D): 0.123 ----- 0.872 -2.006 -0.535 -0.155 RESID 10 (G): 3.783 ----- 0.426 -0.117 ----- 1.335 RESID 11 (Q): -0.255 ----- -0.005 -2.054 0.718 0.710 RESID 12 (A): -5.863 0.458 2.364 -0.454 -0.449 -0.559 RESID 13 (Y): 3.956 ----- 1.973 3.825 2.713 2.035 RESID 14 (V): -7.722 ----- -0.517 -0.094 -2.819 0.608 RESID 15 (R): 3.001 ----- -0.679 -0.937 1.996 0.017 RESID 16 (K): 2.525 ----- 0.221 0.054 1.298 0.643 RESID 17 (D): 4.340 ----- -0.485 2.016 0.863 1.921 RESID 18 (G): -1.043 ----- -0.036 0.107 ----- 0.933 RESID 19 (E): -0.720 0.408 1.118 -0.450 -0.441 0.008 RESID 20 (W): 0.931 -0.322 -0.155 -0.669 0.443 0.826 RESID 21 (V): -1.485 0.566 0.425 -1.008 -1.072 1.390 RESID 22 (L): -1.664 -0.212 0.584 0.498 -0.687 -0.108 RESID 23 (L): 1.160 ----- 0.595 -0.228 -0.743 0.365 RESID 24 (S): -2.852 0.546 0.033 -0.664 -1.097 0.385 RESID 25 (T): 2.767 -0.299 ----- -0.857 -0.329 -0.761 RESID 26 (F): -2.301 -0.557 0.265 0.734 -0.289 -0.307 RESID 27 (L): -2.137 0.351 0.843 -1.416 -1.494 -0.285 RESID 28 (G): 3.324 ----- 0.434 0.539 ----- 0.408 RESID 29 (S): -0.956 0.230 0.869 -1.520 0.294 -0.215 RESID 30 (S): 6.981 -0.298 1.744 0.411 0.346 0.846 RESID 31 (G): 2.430 ----- 0.538 -0.576 ----- 0.826 RESID 32 (N): 0.796 0.094 0.376 -0.685 0.006 0.599 RESID 33 (E): 0.428 0.330 ----- -2.029 0.056 0.956 RESID 34 (Q): 1.946 0.239 ----- -2.589 0.546 0.043 RESID 35 (E): 2.445 0.217 -1.647 -1.744 0.577 0.831 RESID 36 (L): 4.255 0.292 ----- -1.649 -0.497 0.908 RESID 38 (E): 1.103 0.369 -0.861 -3.245 -0.174 0.726 RESID 39 (L): 3.760 1.519 ----- -0.782 0.012 1.189 RESID 40 (D): 1.375 0.357 ----- -1.910 ----- -0.006 RESID 41 (K): 1.545 0.096 ----- -0.905 ----- 0.876 RESID 42 (W): 0.961 0.215 -0.970 0.410 0.694 -0.155 RESID 43 (A): 0.409 0.044 -7.083 -0.617 0.173 0.188 RESID 44 (S): -2.401 0.205 0.041 -1.185 -0.589 0.672 RESID 45 (L): 1.307 0.337 ----- -0.059 -1.086 0.268 RESID 46 (W): -1.479 0.170 -0.825 -2.341 -0.648 -0.668 RESID 47 (N): -1.951 0.110 -0.998 -0.850 0.125 -0.843 RESID 48 (W): 1.654 -0.250 ----- 3.065 0.903 0.090 RESID 49 (F): -3.129 0.220 -0.476 -0.341 0.005 0.475 RESID 50 (N): -0.920 0.506 -0.443 -1.481 1.432 -0.051 RESID 51 (I): 3.243 -0.375 0.333 -1.315 0.007 0.702 RESID 52 (T): 2.060 -0.192 -0.220 -0.736 -0.450 0.514 RESID 53 (N): -1.324 -0.169 -0.256 -1.920 -0.614 -0.016 RESID 54 (W): 2.844 0.363 ----- 1.921 1.174 0.603 RESID 55 (L): -3.624 0.158 -0.422 -2.961 -0.980 0.162 RESID 56 (W): 2.275 -0.116 -0.592 0.182 0.609 0.152 RESID 57 (Y): -3.765 -0.029 -0.215 -1.057 0.065 0.497 RESID 58 (I): -0.108 0.320 -0.871 -1.121 -0.865 -0.057 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 54 Average Difference: -0.619 +/- 2.999 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 44 Average Difference: -0.123 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.356 ppm Count: 42 Average Difference: 0.069 +/- 1.371 ppm DATA CS_STAT_INFO CA RMS: 1.495 ppm Count: 54 Average Difference: 0.678 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 1.137 ppm Count: 48 Average Difference: 0.142 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 54 Average Difference: -0.362 +/- 0.628 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 120.087 0.383 RESID 2 (Y): C 176.535 176.535 175.759 0.776 RESID 2 (Y): CA 55.995 55.995 57.299 -1.304 RESID 2 (Y): CB 37.313 37.313 39.620 -2.307 RESID 2 (Y): H 7.951 7.951 7.920 0.031 RESID 3 (I): N 118.307 118.307 116.033 2.274 RESID 3 (I): CA 58.968 58.968 61.848 -2.880 RESID 3 (I): CB 38.074 38.074 36.627 1.447 RESID 3 (I): H 8.381 8.381 8.144 0.237 RESID 5 (E): N 118.785 118.785 123.399 -4.614 RESID 5 (E): HA 4.255 4.255 4.435 -0.180 RESID 5 (E): C 176.267 176.267 175.926 0.341 RESID 5 (E): CA 55.959 55.959 56.244 -0.285 RESID 5 (E): CB 30.034 30.034 30.384 -0.350 RESID 5 (E): H 7.710 7.710 8.787 -1.077 RESID 6 (A): N 131.546 131.546 122.279 9.267 RESID 6 (A): HA 3.575 3.575 4.172 -0.597 RESID 6 (A): CA 50.959 50.959 51.913 -0.953 RESID 6 (A): CB 14.389 14.389 17.086 -2.697 RESID 6 (A): H 8.338 8.338 8.103 0.235 RESID 8 (R): N 126.915 126.915 123.897 3.018 RESID 8 (R): HA 4.070 4.070 4.686 -0.616 RESID 8 (R): C 175.110 175.110 175.126 -0.016 RESID 8 (R): CA 54.699 54.699 55.115 -0.416 RESID 8 (R): CB 28.078 28.078 30.838 -2.760 RESID 8 (R): H 8.725 8.725 8.454 0.271 RESID 9 (D): N 123.653 123.653 124.176 -0.523 RESID 9 (D): C 178.015 178.015 176.708 1.307 RESID 9 (D): CA 52.747 52.747 54.680 -1.933 RESID 9 (D): CB 40.844 40.844 41.553 -0.709 RESID 9 (D): H 8.432 8.432 8.743 -0.311 RESID 10 (G): N 111.908 111.908 108.366 3.542 RESID 10 (G): C 174.822 174.822 174.696 0.126 RESID 10 (G): CA 45.244 45.244 45.299 -0.055 RESID 10 (G): H 9.727 9.727 8.341 1.386 RESID 11 (Q): N 118.395 118.395 119.926 -1.531 RESID 11 (Q): C 174.711 174.711 174.963 -0.252 RESID 11 (Q): CA 53.398 53.398 55.537 -2.139 RESID 11 (Q): CB 30.306 30.306 29.642 0.664 RESID 11 (Q): H 8.416 8.416 7.725 0.691 RESID 12 (A): N 121.020 121.020 128.903 -7.883 RESID 12 (A): HA 4.943 4.943 4.594 0.349 RESID 12 (A): C 177.990 177.990 175.697 2.293 RESID 12 (A): CA 50.511 50.511 51.220 -0.709 RESID 12 (A): CB 20.147 20.147 20.446 -0.299 RESID 12 (A): H 7.933 7.933 8.566 -0.633 RESID 13 (Y): N 121.755 121.755 117.800 3.955 RESID 13 (Y): C 175.519 175.519 173.542 1.977 RESID 13 (Y): CA 59.090 59.090 55.193 3.897 RESID 13 (Y): CB 43.180 43.180 40.596 2.584 RESID 13 (Y): H 9.575 9.575 7.762 1.813 RESID 14 (V): N 112.251 112.251 120.078 -7.827 RESID 14 (V): C 174.074 174.074 175.049 -0.975 RESID 14 (V): CA 59.090 59.090 59.231 -0.141 RESID 14 (V): CB 32.750 32.750 35.368 -2.618 RESID 14 (V): H 9.659 9.659 9.227 0.432 RESID 15 (R): N 124.657 124.657 123.829 0.828 RESID 15 (R): C 174.948 174.948 175.764 -0.816 RESID 15 (R): CA 53.520 53.520 55.275 -1.755 RESID 15 (R): CB 32.533 32.533 29.182 3.351 RESID 15 (R): H 8.503 8.503 8.555 -0.052 RESID 16 (K): N 128.240 128.240 125.234 3.006 RESID 16 (K): C 175.974 175.974 175.602 0.372 RESID 16 (K): CA 55.776 55.776 55.622 0.154 RESID 16 (K): CB 36.553 36.553 35.510 1.043 RESID 16 (K): H 9.052 9.052 8.151 0.901 RESID 17 (D): N 130.562 130.562 125.400 5.162 RESID 17 (D): C 175.822 175.822 176.251 -0.429 RESID 17 (D): CA 56.447 56.447 54.605 1.842 RESID 17 (D): CB 40.192 40.192 39.061 1.131 RESID 17 (D): H 10.886 10.886 8.994 1.892 RESID 18 (G): N 104.754 104.754 105.267 -0.513 RESID 18 (G): C 173.104 173.104 173.123 -0.019 RESID 18 (G): CA 45.244 45.244 45.046 0.198 RESID 18 (G): H 9.353 9.353 8.307 1.046 RESID 19 (E): N 117.501 117.501 118.314 -0.813 RESID 19 (E): HA 4.648 4.648 3.857 0.791 RESID 19 (E): C 176.166 176.166 175.023 1.143 RESID 19 (E): CA 53.865 53.865 54.157 -0.292 RESID 19 (E): CB 33.130 33.130 33.209 -0.079 RESID 19 (E): H 7.813 7.813 8.238 -0.425 RESID 20 (W): N 122.768 122.768 121.923 0.845 RESID 20 (W): HA 4.667 4.667 4.742 -0.075 RESID 20 (W): C 176.302 176.302 176.365 -0.063 RESID 20 (W): CA 55.878 55.878 56.091 -0.213 RESID 20 (W): CB 29.545 29.545 29.386 0.159 RESID 20 (W): H 9.094 9.094 7.765 1.329 RESID 21 (V): N 123.071 123.071 125.513 -2.442 RESID 21 (V): HA 4.985 4.985 4.369 0.616 RESID 21 (V): C 175.640 175.640 174.906 0.734 RESID 21 (V): CA 59.537 59.537 60.626 -1.089 RESID 21 (V): CB 34.651 34.651 35.751 -1.100 RESID 21 (V): H 9.868 9.868 8.329 1.539 RESID 22 (L): N 127.193 127.193 128.544 -1.351 RESID 22 (L): HA 4.422 4.422 4.727 -0.305 RESID 22 (L): C 179.268 179.268 177.832 1.436 RESID 22 (L): CA 55.634 55.634 55.127 0.507 RESID 22 (L): CB 41.279 41.279 42.313 -1.034 RESID 22 (L): H 8.812 8.812 8.778 0.034 RESID 23 (L): N 126.386 126.386 129.679 -3.293 RESID 23 (L): C 178.844 178.844 178.119 0.725 RESID 23 (L): CA 57.403 57.403 58.008 -0.605 RESID 23 (L): CB 41.061 41.061 42.070 -1.009 RESID 23 (L): H 8.562 8.562 8.194 0.368 RESID 24 (S): N 113.100 113.100 114.097 -0.997 RESID 24 (S): HA 4.621 4.621 4.187 0.434 RESID 24 (S): C 176.676 176.676 176.323 0.353 RESID 24 (S): CA 60.960 60.960 61.786 -0.826 RESID 24 (S): CB 61.650 61.650 62.227 -0.577 RESID 24 (S): H 9.098 9.098 8.757 0.341 RESID 25 (T): N 116.715 116.715 115.597 1.118 RESID 25 (T): HA 3.915 3.915 4.160 -0.245 RESID 25 (T): CA 64.599 64.599 64.941 -0.342 RESID 25 (T): CB 68.657 68.657 68.719 -0.062 RESID 25 (T): H 7.238 7.238 7.838 -0.600 RESID 26 (F): N 118.488 118.488 120.503 -2.015 RESID 26 (F): HA 4.110 4.110 4.562 -0.452 RESID 26 (F): C 176.181 176.181 176.339 -0.158 RESID 26 (F): CA 58.627 58.627 59.540 -0.913 RESID 26 (F): CB 39.793 39.793 40.138 -0.345 RESID 26 (F): H 7.945 7.945 7.957 -0.012 RESID 27 (L): N 118.525 118.525 120.036 -1.511 RESID 27 (L): HA 4.523 4.523 4.378 0.145 RESID 27 (L): C 177.752 177.752 178.195 -0.443 RESID 27 (L): CA 54.679 54.679 55.694 -1.014 RESID 27 (L): CB 41.333 41.333 42.498 -1.165 RESID 27 (L): H 7.290 7.290 7.807 -0.517 RESID 28 (G): N 108.823 108.823 106.402 2.421 RESID 28 (G): C 174.630 174.630 174.783 -0.153 RESID 28 (G): CA 45.374 45.374 44.647 0.728 RESID 28 (G): H 8.242 8.242 8.355 -0.113 RESID 29 (S): N 116.210 116.210 116.400 -0.190 RESID 29 (S): HA 4.626 4.626 4.145 0.481 RESID 29 (S): C 175.312 175.312 175.075 0.237 RESID 29 (S): CA 57.992 57.992 59.650 -1.658 RESID 29 (S): CB 63.605 63.605 61.975 1.630 RESID 29 (S): H 8.310 8.310 7.980 0.330 RESID 30 (S): N 118.892 118.892 115.226 3.666 RESID 30 (S): HA 4.597 4.597 4.215 0.382 RESID 30 (S): C 175.479 175.479 175.095 0.384 RESID 30 (S): CA 58.582 58.582 60.060 -1.478 RESID 30 (S): CB 63.605 63.605 62.877 0.728 RESID 30 (S): H 8.593 8.593 8.758 -0.165 RESID 31 (G): N 111.354 111.354 105.525 5.829 RESID 31 (G): C 174.428 174.428 174.843 -0.415 RESID 31 (G): CA 45.456 45.456 45.844 -0.388 RESID 31 (G): H 8.584 8.584 8.142 0.442 RESID 32 (N): N 119.486 119.486 114.784 4.702 RESID 32 (N): HA 4.817 4.817 4.430 0.387 RESID 32 (N): C 175.928 175.928 175.901 0.027 RESID 32 (N): CA 53.215 53.215 54.724 -1.509 RESID 32 (N): CB 38.780 38.780 36.930 1.850 RESID 32 (N): H 8.393 8.393 8.431 -0.038 RESID 33 (E): N 122.031 122.031 119.575 2.456 RESID 33 (E): HA 4.271 4.271 3.922 0.349 RESID 33 (E): CA 57.426 57.426 59.683 -2.257 RESID 33 (E): CB 29.328 29.328 29.436 -0.108 RESID 33 (E): H 8.711 8.711 8.018 0.693 RESID 34 (Q): N 120.866 120.866 115.494 5.372 RESID 34 (Q): HA 4.271 4.271 4.188 0.083 RESID 34 (Q): CA 56.226 56.226 57.831 -1.605 RESID 34 (Q): CB 28.839 28.839 28.139 0.700 RESID 34 (Q): H 8.438 8.438 7.834 0.604 RESID 35 (E): N 122.323 122.323 118.787 3.536 RESID 35 (E): HA 4.319 4.319 4.253 0.066 RESID 35 (E): C 177.176 177.176 178.187 -1.011 RESID 35 (E): CA 56.996 56.996 57.968 -0.972 RESID 35 (E): CB 29.545 29.545 29.925 -0.380 RESID 35 (E): H 8.424 8.424 7.641 0.783 RESID 36 (L): N 122.904 122.904 117.080 5.824 RESID 36 (L): HA 4.319 4.319 4.442 -0.123 RESID 36 (L): CA 55.898 55.898 57.471 -1.573 RESID 36 (L): CB 41.496 41.496 42.148 -0.652 RESID 36 (L): H 8.342 8.342 7.608 0.734 RESID 38 (E): N 121.931 121.931 120.389 1.542 RESID 38 (E): HA 4.396 4.396 4.055 0.341 RESID 38 (E): C 177.318 177.318 178.076 -0.758 RESID 38 (E): CA 56.366 56.366 59.831 -3.466 RESID 38 (E): CB 29.328 29.328 29.819 -0.491 RESID 38 (E): H 8.342 8.342 8.355 -0.013 RESID 39 (L): N 123.317 123.317 115.538 7.779 RESID 39 (L): HA 4.348 4.348 1.824 2.524 RESID 39 (L): CA 56.833 56.833 56.733 0.100 RESID 39 (L): CB 41.387 41.387 40.918 0.469 RESID 39 (L): H 8.342 8.342 7.559 0.783 RESID 40 (D): N 119.726 119.726 118.501 1.225 RESID 40 (D): HA 4.571 4.571 4.169 0.402 RESID 40 (D): CA 55.589 55.589 57.376 -1.786 RESID 40 (D): H 8.530 8.530 7.810 0.720 RESID 41 (K): N 121.200 121.200 118.862 2.338 RESID 41 (K): HA 4.164 4.164 4.113 0.051 RESID 41 (K): CA 58.220 58.220 58.869 -0.649 RESID 41 (K): H 8.145 8.145 7.348 0.797 RESID 42 (W): N 120.615 120.615 119.578 1.037 RESID 42 (W): HA 4.597 4.597 4.505 0.092 RESID 42 (W): C 177.641 177.641 178.645 -1.004 RESID 42 (W): CA 58.561 58.561 58.221 0.340 RESID 42 (W): CB 28.839 28.839 27.701 1.138 RESID 42 (W): H 8.025 8.025 7.107 0.918 RESID 43 (A): N 122.056 122.056 122.397 -0.341 RESID 43 (A): HA 4.140 4.140 4.238 -0.098 RESID 43 (A): C 172.776 172.776 179.633 -6.857 RESID 43 (A): CA 54.864 54.864 55.225 -0.361 RESID 43 (A): CB 17.974 17.974 18.279 -0.305 RESID 43 (A): H 8.199 8.199 7.721 0.478 RESID 44 (S): N 113.378 113.378 115.060 -1.682 RESID 44 (S): HA 4.376 4.376 4.217 0.159 RESID 44 (S): C 176.767 176.767 176.751 0.016 RESID 44 (S): CA 60.980 60.980 61.464 -0.484 RESID 44 (S): CB 62.410 62.410 62.675 -0.265 RESID 44 (S): H 8.210 8.210 7.812 0.398 RESID 45 (L): N 123.425 123.425 119.132 4.293 RESID 45 (L): HA 4.194 4.194 4.126 0.068 RESID 45 (L): CA 57.606 57.606 57.746 -0.140 RESID 45 (L): CB 41.170 41.170 41.184 -0.014 RESID 45 (L): H 7.906 7.906 7.285 0.621 RESID 46 (W): N 118.572 118.572 121.137 -2.565 RESID 46 (W): HA 4.655 4.655 4.698 -0.043 RESID 46 (W): C 177.838 177.838 178.778 -0.940 RESID 46 (W): CA 58.907 58.907 61.286 -2.379 RESID 46 (W): CB 29.219 29.219 29.877 -0.658 RESID 46 (W): H 8.043 8.043 8.587 -0.544 RESID 47 (N): N 116.564 116.564 119.773 -3.209 RESID 47 (N): HA 4.626 4.626 4.581 0.045 RESID 47 (N): C 176.904 176.904 177.723 -0.819 RESID 47 (N): CA 55.045 55.045 55.703 -0.658 RESID 47 (N): CB 38.563 38.563 38.122 0.441 RESID 47 (N): H 8.174 8.174 8.973 -0.799 RESID 48 (W): N 121.421 121.421 121.554 -0.133 RESID 48 (W): HA 4.367 4.367 4.428 -0.061 RESID 48 (W): CA 59.517 59.517 58.356 1.161 RESID 48 (W): CB 28.893 28.893 27.625 1.268 RESID 48 (W): H 8.145 8.145 7.922 0.223 RESID 49 (F): N 118.299 118.299 119.569 -1.270 RESID 49 (F): HA 4.252 4.252 4.327 -0.075 RESID 49 (F): C 175.565 175.565 176.576 -1.011 RESID 49 (F): CA 58.887 58.887 59.548 -0.661 RESID 49 (F): CB 38.671 38.671 38.281 0.390 RESID 49 (F): H 8.036 8.036 7.585 0.451 RESID 50 (N): N 118.836 118.836 119.075 -0.239 RESID 50 (N): HA 4.626 4.626 4.424 0.202 RESID 50 (N): C 176.439 176.439 177.125 -0.686 RESID 50 (N): CA 53.215 53.215 56.517 -3.303 RESID 50 (N): CB 38.128 38.128 38.688 -0.560 RESID 50 (N): H 7.795 7.795 7.908 -0.113 RESID 51 (I): N 120.218 120.218 116.754 3.464 RESID 51 (I): HA 3.791 3.791 4.002 -0.211 RESID 51 (I): C 177.202 177.202 176.876 0.326 RESID 51 (I): CA 63.102 63.102 64.624 -1.522 RESID 51 (I): CB 37.367 37.367 37.606 -0.239 RESID 51 (I): H 8.147 8.147 7.536 0.611 RESID 52 (T): N 115.352 115.352 112.268 3.084 RESID 52 (T): HA 4.031 4.031 3.954 0.077 RESID 52 (T): C 176.095 176.095 176.651 -0.556 RESID 52 (T): CA 65.148 65.148 65.426 -0.278 RESID 52 (T): CB 68.277 68.277 68.405 -0.128 RESID 52 (T): H 8.009 8.009 7.701 0.308 RESID 53 (N): N 119.874 119.874 121.467 -1.593 RESID 53 (N): HA 4.636 4.636 4.631 0.005 RESID 53 (N): C 176.530 176.530 177.604 -1.074 RESID 53 (N): CA 54.457 54.457 55.826 -1.369 RESID 53 (N): CB 37.802 37.802 38.320 -0.518 RESID 53 (N): H 7.972 7.972 8.106 -0.134 RESID 54 (W): N 120.192 120.192 118.847 1.345 RESID 54 (W): HA 4.655 4.655 4.632 0.023 RESID 54 (W): CA 58.643 58.643 58.515 0.128 RESID 54 (W): CB 29.165 29.165 28.527 0.638 RESID 54 (W): H 7.897 7.897 7.628 0.269 RESID 55 (L): N 118.354 118.354 121.647 -3.293 RESID 55 (L): HA 4.088 4.088 3.862 0.226 RESID 55 (L): C 177.975 177.975 178.491 -0.516 RESID 55 (L): CA 56.470 56.470 58.645 -2.175 RESID 55 (L): CB 40.898 40.898 41.236 -0.338 RESID 55 (L): H 7.931 7.931 7.652 0.279 RESID 56 (W): N 118.335 118.335 118.276 0.059 RESID 56 (W): HA 4.367 4.367 4.284 0.083 RESID 56 (W): C 176.863 176.863 178.234 -1.371 RESID 56 (W): CA 59.070 59.070 60.277 -1.207 RESID 56 (W): CB 28.839 28.839 29.014 -0.175 RESID 56 (W): H 7.665 7.665 7.259 0.406 RESID 57 (Y): N 116.808 116.808 119.726 -2.918 RESID 57 (Y): HA 4.172 4.172 4.310 -0.138 RESID 57 (Y): C 176.085 176.085 177.575 -1.490 RESID 57 (Y): CA 59.865 59.865 61.121 -1.256 RESID 57 (Y): CB 38.563 38.563 38.941 -0.378 RESID 57 (Y): H 7.578 7.578 7.751 -0.173 RESID 58 (I): N 115.526 115.526 117.172 -1.646 RESID 58 (I): HA 4.265 4.265 3.789 0.476 RESID 58 (I): C 174.782 174.782 176.637 -1.855 RESID 58 (I): CA 60.940 60.940 63.412 -2.472 RESID 58 (I): CB 38.182 38.182 38.466 -0.284 RESID 58 (I): H 7.586 7.586 8.509 -0.923 N HA C CA CB H RESID 3 (I): 2.274 ----- ----- -2.880 1.447 0.237 RESID 5 (E): -4.614 -0.180 0.341 -0.285 -0.350 -1.077 RESID 6 (A): 9.267 -0.597 ----- -0.953 -2.697 0.235 RESID 8 (R): 3.018 -0.616 -0.016 -0.416 -2.760 0.271 RESID 9 (D): -0.523 ----- 1.307 -1.933 -0.709 -0.311 RESID 10 (G): 3.542 ----- 0.126 -0.055 ----- 1.386 RESID 11 (Q): -1.531 ----- -0.252 -2.139 0.664 0.691 RESID 12 (A): -7.883 0.349 2.293 -0.709 -0.299 -0.633 RESID 13 (Y): 3.955 ----- 1.977 3.897 2.584 1.813 RESID 14 (V): -7.827 ----- -0.975 -0.141 -2.618 0.432 RESID 15 (R): 0.828 ----- -0.816 -1.755 3.351 -0.052 RESID 16 (K): 3.006 ----- 0.372 0.154 1.043 0.901 RESID 17 (D): 5.162 ----- -0.429 1.842 1.131 1.892 RESID 18 (G): -0.513 ----- -0.019 0.198 ----- 1.046 RESID 19 (E): -0.813 0.791 1.143 -0.292 -0.079 -0.425 RESID 20 (W): 0.845 -0.075 -0.063 -0.213 0.159 1.329 RESID 21 (V): -2.442 0.616 0.734 -1.089 -1.100 1.539 RESID 22 (L): -1.351 -0.305 1.436 0.507 -1.034 0.034 RESID 23 (L): -3.293 ----- 0.725 -0.605 -1.009 0.368 RESID 24 (S): -0.997 0.434 0.353 -0.826 -0.577 0.341 RESID 25 (T): 1.118 -0.245 ----- -0.342 -0.062 -0.600 RESID 26 (F): -2.015 -0.452 -0.158 -0.913 -0.345 -0.012 RESID 27 (L): -1.511 0.145 -0.443 -1.014 -1.165 -0.517 RESID 28 (G): 2.421 ----- -0.153 0.728 ----- -0.113 RESID 29 (S): -0.190 0.481 0.237 -1.658 1.630 0.330 RESID 30 (S): 3.666 0.382 0.384 -1.478 0.728 -0.165 RESID 31 (G): 5.829 ----- -0.415 -0.388 ----- 0.442 RESID 32 (N): 4.702 0.387 0.027 -1.509 1.850 -0.038 RESID 33 (E): 2.456 0.349 ----- -2.257 -0.108 0.693 RESID 34 (Q): 5.372 0.083 ----- -1.605 0.700 0.604 RESID 35 (E): 3.536 0.066 -1.011 -0.972 -0.380 0.783 RESID 36 (L): 5.824 -0.123 ----- -1.573 -0.652 0.734 RESID 38 (E): 1.542 0.341 -0.758 -3.466 -0.491 -0.013 RESID 39 (L): 7.779 2.524 ----- 0.100 0.469 0.783 RESID 40 (D): 1.225 0.402 ----- -1.786 ----- 0.720 RESID 41 (K): 2.338 0.051 ----- -0.649 ----- 0.797 RESID 42 (W): 1.037 0.092 -1.004 0.340 1.138 0.918 RESID 43 (A): -0.341 -0.098 -6.857 -0.361 -0.305 0.478 RESID 44 (S): -1.682 0.159 0.016 -0.484 -0.265 0.398 RESID 45 (L): 4.293 0.068 ----- -0.140 -0.014 0.621 RESID 46 (W): -2.565 -0.043 -0.940 -2.379 -0.658 -0.544 RESID 47 (N): -3.209 0.045 -0.819 -0.658 0.441 -0.799 RESID 48 (W): -0.133 -0.061 ----- 1.161 1.268 0.223 RESID 49 (F): -1.270 -0.075 -1.011 -0.661 0.390 0.451 RESID 50 (N): -0.239 0.202 -0.686 -3.303 -0.560 -0.113 RESID 51 (I): 3.464 -0.211 0.326 -1.522 -0.239 0.611 RESID 52 (T): 3.084 0.077 -0.556 -0.278 -0.128 0.308 RESID 53 (N): -1.593 0.005 -1.074 -1.369 -0.518 -0.134 RESID 54 (W): 1.345 0.023 ----- 0.128 0.638 0.269 RESID 55 (L): -3.293 0.226 -0.516 -2.175 -0.338 0.279 RESID 56 (W): 0.059 0.083 -1.371 -1.207 -0.175 0.406 RESID 57 (Y): -2.918 -0.138 -1.490 -1.256 -0.378 -0.173 RESID 58 (I): -1.646 0.476 -1.855 -2.472 -0.284 -0.923 DATA CS_STAT_INFO N RMS: 3.487 ppm Count: 54 Average Difference: -0.722 +/- 3.443 ppm DATA CS_STAT_INFO HA RMS: 0.498 ppm Count: 44 Average Difference: -0.166 +/- 0.475 ppm DATA CS_STAT_INFO C RMS: 1.387 ppm Count: 42 Average Difference: 0.265 +/- 1.378 ppm DATA CS_STAT_INFO CA RMS: 1.481 ppm Count: 54 Average Difference: 0.823 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 48 Average Difference: 0.062 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 54 Average Difference: -0.310 +/- 0.642 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 120.568 -0.098 RESID 2 (Y): C 176.535 176.535 176.271 0.264 RESID 2 (Y): CA 55.995 55.995 57.721 -1.726 RESID 2 (Y): CB 37.313 37.313 39.303 -1.990 RESID 2 (Y): H 7.951 7.951 8.111 -0.160 RESID 3 (I): N 118.307 118.307 115.285 3.022 RESID 3 (I): CA 58.968 58.968 61.192 -2.224 RESID 3 (I): CB 38.074 38.074 37.130 0.945 RESID 3 (I): H 8.381 8.381 8.350 0.031 RESID 5 (E): N 118.785 118.785 121.472 -2.687 RESID 5 (E): HA 4.255 4.255 4.339 -0.084 RESID 5 (E): C 176.267 176.267 176.120 0.147 RESID 5 (E): CA 55.959 55.959 56.374 -0.415 RESID 5 (E): CB 30.034 30.034 29.948 0.086 RESID 5 (E): H 7.710 7.710 8.811 -1.101 RESID 6 (A): N 131.546 131.546 123.246 8.300 RESID 6 (A): HA 3.575 3.575 4.269 -0.694 RESID 6 (A): CA 50.959 50.959 52.106 -1.147 RESID 6 (A): CB 14.389 14.389 17.432 -3.043 RESID 6 (A): H 8.338 8.338 8.250 0.088 RESID 8 (R): N 126.915 126.915 125.128 1.787 RESID 8 (R): HA 4.070 4.070 4.696 -0.626 RESID 8 (R): C 175.110 175.110 175.378 -0.268 RESID 8 (R): CA 54.699 54.699 54.989 -0.290 RESID 8 (R): CB 28.078 28.078 30.500 -2.422 RESID 8 (R): H 8.725 8.725 8.545 0.180 RESID 9 (D): N 123.653 123.653 122.804 0.849 RESID 9 (D): C 178.015 178.015 177.213 0.802 RESID 9 (D): CA 52.747 52.747 54.295 -1.548 RESID 9 (D): CB 40.844 40.844 40.967 -0.123 RESID 9 (D): H 8.432 8.432 8.636 -0.204 RESID 10 (G): N 111.908 111.908 108.199 3.709 RESID 10 (G): C 174.822 174.822 174.524 0.298 RESID 10 (G): CA 45.244 45.244 45.102 0.142 RESID 10 (G): H 9.727 9.727 8.397 1.330 RESID 11 (Q): N 118.395 118.395 120.184 -1.789 RESID 11 (Q): C 174.711 174.711 174.188 0.523 RESID 11 (Q): CA 53.398 53.398 55.882 -2.483 RESID 11 (Q): CB 30.306 30.306 29.994 0.312 RESID 11 (Q): H 8.416 8.416 7.880 0.536 RESID 12 (A): N 121.020 121.020 127.388 -6.368 RESID 12 (A): HA 4.943 4.943 4.290 0.653 RESID 12 (A): C 177.990 177.990 176.109 1.881 RESID 12 (A): CA 50.511 50.511 51.160 -0.649 RESID 12 (A): CB 20.147 20.147 20.770 -0.623 RESID 12 (A): H 7.933 7.933 8.583 -0.650 RESID 13 (Y): N 121.755 121.755 118.184 3.571 RESID 13 (Y): C 175.519 175.519 173.664 1.855 RESID 13 (Y): CA 59.090 59.090 55.772 3.318 RESID 13 (Y): CB 43.180 43.180 39.929 3.251 RESID 13 (Y): H 9.575 9.575 7.695 1.880 RESID 14 (V): N 112.251 112.251 118.243 -5.992 RESID 14 (V): C 174.074 174.074 174.098 -0.024 RESID 14 (V): CA 59.090 59.090 59.796 -0.706 RESID 14 (V): CB 32.750 32.750 35.766 -3.016 RESID 14 (V): H 9.659 9.659 8.493 1.166 RESID 15 (R): N 124.657 124.657 122.645 2.012 RESID 15 (R): C 174.948 174.948 175.659 -0.711 RESID 15 (R): CA 53.520 53.520 55.152 -1.632 RESID 15 (R): CB 32.533 32.533 30.252 2.281 RESID 15 (R): H 8.503 8.503 8.448 0.055 RESID 16 (K): N 128.240 128.240 125.879 2.361 RESID 16 (K): C 175.974 175.974 175.813 0.161 RESID 16 (K): CA 55.776 55.776 55.708 0.068 RESID 16 (K): CB 36.553 36.553 35.528 1.025 RESID 16 (K): H 9.052 9.052 8.255 0.797 RESID 17 (D): N 130.562 130.562 125.711 4.851 RESID 17 (D): C 175.822 175.822 176.261 -0.439 RESID 17 (D): CA 56.447 56.447 54.684 1.764 RESID 17 (D): CB 40.192 40.192 39.559 0.633 RESID 17 (D): H 10.886 10.886 9.041 1.845 RESID 18 (G): N 104.754 104.754 105.371 -0.617 RESID 18 (G): C 173.104 173.104 173.522 -0.418 RESID 18 (G): CA 45.244 45.244 45.115 0.129 RESID 18 (G): H 9.353 9.353 8.498 0.855 RESID 19 (E): N 117.501 117.501 118.195 -0.694 RESID 19 (E): HA 4.648 4.648 4.204 0.444 RESID 19 (E): C 176.166 176.166 175.093 1.073 RESID 19 (E): CA 53.865 53.865 54.185 -0.320 RESID 19 (E): CB 33.130 33.130 32.454 0.676 RESID 19 (E): H 7.813 7.813 8.267 -0.454 RESID 20 (W): N 122.768 122.768 121.804 0.964 RESID 20 (W): HA 4.667 4.667 4.982 -0.315 RESID 20 (W): C 176.302 176.302 177.008 -0.706 RESID 20 (W): CA 55.878 55.878 56.057 -0.179 RESID 20 (W): CB 29.545 29.545 29.899 -0.354 RESID 20 (W): H 9.094 9.094 8.291 0.803 RESID 21 (V): N 123.071 123.071 120.238 2.833 RESID 21 (V): HA 4.985 4.985 4.608 0.377 RESID 21 (V): C 175.640 175.640 175.422 0.218 RESID 21 (V): CA 59.537 59.537 59.936 -0.399 RESID 21 (V): CB 34.651 34.651 34.502 0.149 RESID 21 (V): H 9.868 9.868 8.478 1.390 RESID 22 (L): N 127.193 127.193 126.781 0.412 RESID 22 (L): HA 4.422 4.422 4.480 -0.058 RESID 22 (L): C 179.268 179.268 178.267 1.001 RESID 22 (L): CA 55.634 55.634 56.045 -0.411 RESID 22 (L): CB 41.279 41.279 41.828 -0.549 RESID 22 (L): H 8.812 8.812 8.792 0.020 RESID 23 (L): N 126.386 126.386 128.884 -2.498 RESID 23 (L): C 178.844 178.844 178.458 0.386 RESID 23 (L): CA 57.403 57.403 57.746 -0.343 RESID 23 (L): CB 41.061 41.061 41.907 -0.846 RESID 23 (L): H 8.562 8.562 8.249 0.313 RESID 24 (S): N 113.100 113.100 114.052 -0.952 RESID 24 (S): HA 4.621 4.621 4.150 0.471 RESID 24 (S): C 176.676 176.676 176.161 0.515 RESID 24 (S): CA 60.960 60.960 61.615 -0.655 RESID 24 (S): CB 61.650 61.650 62.984 -1.334 RESID 24 (S): H 9.098 9.098 8.798 0.300 RESID 25 (T): N 116.715 116.715 115.292 1.423 RESID 25 (T): HA 3.915 3.915 4.162 -0.247 RESID 25 (T): CA 64.599 64.599 65.408 -0.809 RESID 25 (T): CB 68.657 68.657 68.899 -0.242 RESID 25 (T): H 7.238 7.238 7.857 -0.619 RESID 26 (F): N 118.488 118.488 120.694 -2.206 RESID 26 (F): HA 4.110 4.110 4.555 -0.445 RESID 26 (F): C 176.181 176.181 176.340 -0.159 RESID 26 (F): CA 58.627 58.627 59.697 -1.070 RESID 26 (F): CB 39.793 39.793 40.089 -0.296 RESID 26 (F): H 7.945 7.945 8.296 -0.351 RESID 27 (L): N 118.525 118.525 119.314 -0.789 RESID 27 (L): HA 4.523 4.523 4.294 0.229 RESID 27 (L): C 177.752 177.752 177.576 0.176 RESID 27 (L): CA 54.679 54.679 55.790 -1.111 RESID 27 (L): CB 41.333 41.333 43.123 -1.790 RESID 27 (L): H 7.290 7.290 8.014 -0.724 RESID 28 (G): N 108.823 108.823 106.888 1.935 RESID 28 (G): C 174.630 174.630 174.326 0.304 RESID 28 (G): CA 45.374 45.374 44.660 0.714 RESID 28 (G): H 8.242 8.242 8.335 -0.093 RESID 29 (S): N 116.210 116.210 115.773 0.437 RESID 29 (S): HA 4.626 4.626 4.026 0.600 RESID 29 (S): C 175.312 175.312 175.087 0.225 RESID 29 (S): CA 57.992 57.992 59.368 -1.376 RESID 29 (S): CB 63.605 63.605 63.061 0.544 RESID 29 (S): H 8.310 8.310 8.263 0.047 RESID 30 (S): N 118.892 118.892 114.710 4.182 RESID 30 (S): HA 4.597 4.597 4.195 0.402 RESID 30 (S): C 175.479 175.479 175.342 0.137 RESID 30 (S): CA 58.582 58.582 59.865 -1.283 RESID 30 (S): CB 63.605 63.605 62.648 0.957 RESID 30 (S): H 8.593 8.593 8.781 -0.188 RESID 31 (G): N 111.354 111.354 106.900 4.454 RESID 31 (G): C 174.428 174.428 174.441 -0.013 RESID 31 (G): CA 45.456 45.456 45.853 -0.397 RESID 31 (G): H 8.584 8.584 8.277 0.307 RESID 32 (N): N 119.486 119.486 115.654 3.832 RESID 32 (N): HA 4.817 4.817 4.221 0.596 RESID 32 (N): C 175.928 175.928 175.881 0.047 RESID 32 (N): CA 53.215 53.215 54.977 -1.762 RESID 32 (N): CB 38.780 38.780 37.257 1.524 RESID 32 (N): H 8.393 8.393 8.484 -0.091 RESID 33 (E): N 122.031 122.031 118.659 3.372 RESID 33 (E): HA 4.271 4.271 3.918 0.353 RESID 33 (E): CA 57.426 57.426 59.273 -1.847 RESID 33 (E): CB 29.328 29.328 29.355 -0.028 RESID 33 (E): H 8.711 8.711 8.292 0.419 RESID 34 (Q): N 120.866 120.866 119.305 1.561 RESID 34 (Q): HA 4.271 4.271 3.943 0.328 RESID 34 (Q): CA 56.226 56.226 59.665 -3.439 RESID 34 (Q): CB 28.839 28.839 28.688 0.151 RESID 34 (Q): H 8.438 8.438 7.654 0.784 RESID 35 (E): N 122.323 122.323 118.996 3.327 RESID 35 (E): HA 4.319 4.319 4.122 0.197 RESID 35 (E): C 177.176 177.176 179.153 -1.977 RESID 35 (E): CA 56.996 56.996 58.730 -1.734 RESID 35 (E): CB 29.545 29.545 29.148 0.397 RESID 35 (E): H 8.424 8.424 8.400 0.024 RESID 36 (L): N 122.904 122.904 117.352 5.552 RESID 36 (L): HA 4.319 4.319 4.282 0.037 RESID 36 (L): CA 55.898 55.898 57.786 -1.888 RESID 36 (L): CB 41.496 41.496 41.949 -0.453 RESID 36 (L): H 8.342 8.342 7.959 0.383 RESID 38 (E): N 121.931 121.931 121.401 0.530 RESID 38 (E): HA 4.396 4.396 4.182 0.214 RESID 38 (E): C 177.318 177.318 178.291 -0.973 RESID 38 (E): CA 56.366 56.366 59.302 -2.936 RESID 38 (E): CB 29.328 29.328 29.372 -0.044 RESID 38 (E): H 8.342 8.342 8.393 -0.051 RESID 39 (L): N 123.317 123.317 118.695 4.622 RESID 39 (L): HA 4.348 4.348 3.664 0.684 RESID 39 (L): CA 56.833 56.833 57.748 -0.915 RESID 39 (L): CB 41.387 41.387 41.216 0.171 RESID 39 (L): H 8.342 8.342 7.871 0.471 RESID 40 (D): N 119.726 119.726 117.927 1.799 RESID 40 (D): HA 4.571 4.571 4.182 0.389 RESID 40 (D): CA 55.589 55.589 57.279 -1.690 RESID 40 (D): H 8.530 8.530 8.009 0.521 RESID 41 (K): N 121.200 121.200 120.452 0.748 RESID 41 (K): HA 4.164 4.164 4.146 0.018 RESID 41 (K): CA 58.220 58.220 58.740 -0.520 RESID 41 (K): H 8.145 8.145 7.670 0.475 RESID 42 (W): N 120.615 120.615 117.933 2.682 RESID 42 (W): HA 4.597 4.597 4.768 -0.171 RESID 42 (W): C 177.641 177.641 177.966 -0.325 RESID 42 (W): CA 58.561 58.561 57.992 0.569 RESID 42 (W): CB 28.839 28.839 28.556 0.283 RESID 42 (W): H 8.025 8.025 7.812 0.213 RESID 43 (A): N 122.056 122.056 125.053 -2.997 RESID 43 (A): HA 4.140 4.140 3.833 0.307 RESID 43 (A): C 172.776 172.776 179.574 -6.798 RESID 43 (A): CA 54.864 54.864 55.026 -0.162 RESID 43 (A): CB 17.974 17.974 17.858 0.116 RESID 43 (A): H 8.199 8.199 7.245 0.954 RESID 44 (S): N 113.378 113.378 115.259 -1.881 RESID 44 (S): HA 4.376 4.376 4.131 0.245 RESID 44 (S): C 176.767 176.767 176.766 0.001 RESID 44 (S): CA 60.980 60.980 62.327 -1.347 RESID 44 (S): CB 62.410 62.410 63.071 -0.661 RESID 44 (S): H 8.210 8.210 7.573 0.637 RESID 45 (L): N 123.425 123.425 118.954 4.471 RESID 45 (L): HA 4.194 4.194 3.981 0.213 RESID 45 (L): CA 57.606 57.606 57.704 -0.098 RESID 45 (L): CB 41.170 41.170 41.130 0.040 RESID 45 (L): H 7.906 7.906 7.306 0.600 RESID 46 (W): N 118.572 118.572 121.535 -2.963 RESID 46 (W): HA 4.655 4.655 4.616 0.039 RESID 46 (W): C 177.838 177.838 178.750 -0.912 RESID 46 (W): CA 58.907 58.907 61.533 -2.626 RESID 46 (W): CB 29.219 29.219 29.803 -0.584 RESID 46 (W): H 8.043 8.043 8.439 -0.396 RESID 47 (N): N 116.564 116.564 118.508 -1.944 RESID 47 (N): HA 4.626 4.626 4.703 -0.077 RESID 47 (N): C 176.904 176.904 177.859 -0.955 RESID 47 (N): CA 55.045 55.045 55.946 -0.901 RESID 47 (N): CB 38.563 38.563 37.930 0.633 RESID 47 (N): H 8.174 8.174 8.979 -0.805 RESID 48 (W): N 121.421 121.421 121.648 -0.227 RESID 48 (W): HA 4.367 4.367 4.433 -0.066 RESID 48 (W): CA 59.517 59.517 58.226 1.291 RESID 48 (W): CB 28.893 28.893 27.742 1.151 RESID 48 (W): H 8.145 8.145 7.974 0.171 RESID 49 (F): N 118.299 118.299 119.511 -1.212 RESID 49 (F): HA 4.252 4.252 4.235 0.017 RESID 49 (F): C 175.565 175.565 176.493 -0.928 RESID 49 (F): CA 58.887 58.887 58.771 0.116 RESID 49 (F): CB 38.671 38.671 38.514 0.157 RESID 49 (F): H 8.036 8.036 7.402 0.634 RESID 50 (N): N 118.836 118.836 119.376 -0.540 RESID 50 (N): HA 4.626 4.626 4.294 0.332 RESID 50 (N): C 176.439 176.439 176.006 0.433 RESID 50 (N): CA 53.215 53.215 55.963 -2.748 RESID 50 (N): CB 38.128 38.128 39.473 -1.345 RESID 50 (N): H 7.795 7.795 7.568 0.227 RESID 51 (I): N 120.218 120.218 115.599 4.619 RESID 51 (I): HA 3.791 3.791 1.520 2.271 RESID 51 (I): C 177.202 177.202 176.108 1.094 RESID 51 (I): CA 63.102 63.102 63.358 -0.256 RESID 51 (I): CB 37.367 37.367 36.908 0.459 RESID 51 (I): H 8.147 8.147 6.947 1.200 RESID 52 (T): N 115.352 115.352 112.171 3.181 RESID 52 (T): HA 4.031 4.031 3.792 0.239 RESID 52 (T): C 176.095 176.095 176.540 -0.445 RESID 52 (T): CA 65.148 65.148 65.691 -0.543 RESID 52 (T): CB 68.277 68.277 68.302 -0.024 RESID 52 (T): H 8.009 8.009 7.364 0.645 RESID 53 (N): N 119.874 119.874 120.748 -0.874 RESID 53 (N): HA 4.636 4.636 4.748 -0.112 RESID 53 (N): C 176.530 176.530 177.739 -1.209 RESID 53 (N): CA 54.457 54.457 56.188 -1.731 RESID 53 (N): CB 37.802 37.802 38.159 -0.357 RESID 53 (N): H 7.972 7.972 7.220 0.752 RESID 54 (W): N 120.192 120.192 119.226 0.966 RESID 54 (W): HA 4.655 4.655 4.718 -0.063 RESID 54 (W): CA 58.643 58.643 57.375 1.268 RESID 54 (W): CB 29.165 29.165 28.037 1.128 RESID 54 (W): H 7.897 7.897 7.713 0.184 RESID 55 (L): N 118.354 118.354 121.549 -3.195 RESID 55 (L): HA 4.088 4.088 3.862 0.226 RESID 55 (L): C 177.975 177.975 178.505 -0.530 RESID 55 (L): CA 56.470 56.470 58.513 -2.043 RESID 55 (L): CB 40.898 40.898 40.921 -0.023 RESID 55 (L): H 7.931 7.931 7.447 0.484 RESID 56 (W): N 118.335 118.335 118.401 -0.066 RESID 56 (W): HA 4.367 4.367 4.276 0.091 RESID 56 (W): C 176.863 176.863 178.227 -1.364 RESID 56 (W): CA 59.070 59.070 60.486 -1.416 RESID 56 (W): CB 28.839 28.839 29.035 -0.196 RESID 56 (W): H 7.665 7.665 7.367 0.298 RESID 57 (Y): N 116.808 116.808 119.749 -2.941 RESID 57 (Y): HA 4.172 4.172 4.354 -0.182 RESID 57 (Y): C 176.085 176.085 177.494 -1.409 RESID 57 (Y): CA 59.865 59.865 61.002 -1.137 RESID 57 (Y): CB 38.563 38.563 38.983 -0.420 RESID 57 (Y): H 7.578 7.578 7.641 -0.063 RESID 58 (I): N 115.526 115.526 117.359 -1.833 RESID 58 (I): HA 4.265 4.265 3.671 0.594 RESID 58 (I): C 174.782 174.782 176.587 -1.805 RESID 58 (I): CA 60.940 60.940 63.374 -2.434 RESID 58 (I): CB 38.182 38.182 38.510 -0.328 RESID 58 (I): H 7.586 7.586 8.518 -0.932 N HA C CA CB H RESID 3 (I): 3.022 ----- ----- -2.224 0.945 0.031 RESID 5 (E): -2.687 -0.084 0.147 -0.415 0.086 -1.101 RESID 6 (A): 8.300 -0.694 ----- -1.147 -3.043 0.088 RESID 8 (R): 1.787 -0.626 -0.268 -0.290 -2.422 0.180 RESID 9 (D): 0.849 ----- 0.802 -1.548 -0.123 -0.204 RESID 10 (G): 3.709 ----- 0.298 0.142 ----- 1.330 RESID 11 (Q): -1.789 ----- 0.523 -2.483 0.312 0.536 RESID 12 (A): -6.368 0.653 1.881 -0.649 -0.623 -0.650 RESID 13 (Y): 3.571 ----- 1.855 3.318 3.251 1.880 RESID 14 (V): -5.992 ----- -0.024 -0.706 -3.016 1.166 RESID 15 (R): 2.012 ----- -0.711 -1.632 2.281 0.055 RESID 16 (K): 2.361 ----- 0.161 0.068 1.025 0.797 RESID 17 (D): 4.851 ----- -0.439 1.764 0.633 1.845 RESID 18 (G): -0.617 ----- -0.418 0.129 ----- 0.855 RESID 19 (E): -0.694 0.444 1.073 -0.320 0.676 -0.454 RESID 20 (W): 0.964 -0.315 -0.706 -0.179 -0.354 0.803 RESID 21 (V): 2.833 0.377 0.218 -0.399 0.149 1.390 RESID 22 (L): 0.412 -0.058 1.001 -0.411 -0.549 0.020 RESID 23 (L): -2.498 ----- 0.386 -0.343 -0.846 0.313 RESID 24 (S): -0.952 0.471 0.515 -0.655 -1.334 0.300 RESID 25 (T): 1.423 -0.247 ----- -0.809 -0.242 -0.619 RESID 26 (F): -2.206 -0.445 -0.159 -1.070 -0.296 -0.351 RESID 27 (L): -0.789 0.229 0.176 -1.111 -1.790 -0.724 RESID 28 (G): 1.935 ----- 0.304 0.714 ----- -0.093 RESID 29 (S): 0.437 0.600 0.225 -1.376 0.544 0.047 RESID 30 (S): 4.182 0.402 0.137 -1.283 0.957 -0.188 RESID 31 (G): 4.454 ----- -0.013 -0.397 ----- 0.307 RESID 32 (N): 3.832 0.596 0.047 -1.762 1.524 -0.091 RESID 33 (E): 3.372 0.353 ----- -1.847 -0.028 0.419 RESID 34 (Q): 1.561 0.328 ----- -3.439 0.151 0.784 RESID 35 (E): 3.327 0.197 -1.977 -1.734 0.397 0.024 RESID 36 (L): 5.552 0.037 ----- -1.888 -0.453 0.383 RESID 38 (E): 0.530 0.214 -0.973 -2.936 -0.044 -0.051 RESID 39 (L): 4.622 0.684 ----- -0.915 0.171 0.471 RESID 40 (D): 1.799 0.389 ----- -1.690 ----- 0.521 RESID 41 (K): 0.748 0.018 ----- -0.520 ----- 0.475 RESID 42 (W): 2.682 -0.171 -0.325 0.569 0.283 0.213 RESID 43 (A): -2.997 0.307 -6.798 -0.162 0.116 0.954 RESID 44 (S): -1.881 0.245 0.001 -1.347 -0.661 0.637 RESID 45 (L): 4.471 0.213 ----- -0.098 0.040 0.600 RESID 46 (W): -2.963 0.039 -0.912 -2.626 -0.584 -0.396 RESID 47 (N): -1.944 -0.077 -0.955 -0.901 0.633 -0.805 RESID 48 (W): -0.227 -0.066 ----- 1.291 1.151 0.171 RESID 49 (F): -1.212 0.017 -0.928 0.116 0.157 0.634 RESID 50 (N): -0.540 0.332 0.433 -2.748 -1.345 0.227 RESID 51 (I): 4.619 2.271 1.094 -0.256 0.459 1.200 RESID 52 (T): 3.181 0.239 -0.445 -0.543 -0.024 0.645 RESID 53 (N): -0.874 -0.112 -1.209 -1.731 -0.357 0.752 RESID 54 (W): 0.966 -0.063 ----- 1.268 1.128 0.184 RESID 55 (L): -3.195 0.226 -0.530 -2.043 -0.023 0.484 RESID 56 (W): -0.066 0.091 -1.364 -1.416 -0.196 0.298 RESID 57 (Y): -2.941 -0.182 -1.409 -1.137 -0.420 -0.063 RESID 58 (I): -1.833 0.594 -1.805 -2.434 -0.328 -0.932 DATA CS_STAT_INFO N RMS: 3.042 ppm Count: 54 Average Difference: -0.796 +/- 2.963 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 44 Average Difference: -0.210 +/- 0.458 ppm DATA CS_STAT_INFO C RMS: 1.350 ppm Count: 42 Average Difference: 0.258 +/- 1.342 ppm DATA CS_STAT_INFO CA RMS: 1.485 ppm Count: 54 Average Difference: 0.851 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.154 ppm Count: 48 Average Difference: 0.084 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 54 Average Difference: -0.280 +/- 0.640 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 119.035 1.435 RESID 2 (Y): C 176.535 176.535 176.676 -0.141 RESID 2 (Y): CA 55.995 55.995 59.145 -3.150 RESID 2 (Y): CB 37.313 37.313 38.626 -1.313 RESID 2 (Y): H 7.951 7.951 7.937 0.014 RESID 3 (I): N 118.307 118.307 113.158 5.149 RESID 3 (I): CA 58.968 58.968 61.702 -2.734 RESID 3 (I): CB 38.074 38.074 36.751 1.323 RESID 3 (I): H 8.381 8.381 7.828 0.553 RESID 5 (E): N 118.785 118.785 121.404 -2.619 RESID 5 (E): HA 4.255 4.255 4.400 -0.145 RESID 5 (E): C 176.267 176.267 175.985 0.282 RESID 5 (E): CA 55.959 55.959 55.987 -0.028 RESID 5 (E): CB 30.034 30.034 30.381 -0.346 RESID 5 (E): H 7.710 7.710 8.567 -0.857 RESID 6 (A): N 131.546 131.546 122.765 8.781 RESID 6 (A): HA 3.575 3.575 4.184 -0.609 RESID 6 (A): CA 50.959 50.959 51.916 -0.957 RESID 6 (A): CB 14.389 14.389 17.103 -2.714 RESID 6 (A): H 8.338 8.338 8.183 0.155 RESID 8 (R): N 126.915 126.915 125.024 1.891 RESID 8 (R): HA 4.070 4.070 4.662 -0.592 RESID 8 (R): C 175.110 175.110 175.178 -0.068 RESID 8 (R): CA 54.699 54.699 55.206 -0.507 RESID 8 (R): CB 28.078 28.078 30.323 -2.245 RESID 8 (R): H 8.725 8.725 8.410 0.315 RESID 9 (D): N 123.653 123.653 124.389 -0.736 RESID 9 (D): C 178.015 178.015 176.893 1.122 RESID 9 (D): CA 52.747 52.747 54.611 -1.864 RESID 9 (D): CB 40.844 40.844 41.658 -0.814 RESID 9 (D): H 8.432 8.432 8.650 -0.218 RESID 10 (G): N 111.908 111.908 109.562 2.346 RESID 10 (G): C 174.822 174.822 174.574 0.248 RESID 10 (G): CA 45.244 45.244 45.403 -0.159 RESID 10 (G): H 9.727 9.727 8.686 1.041 RESID 11 (Q): N 118.395 118.395 119.412 -1.017 RESID 11 (Q): C 174.711 174.711 174.735 -0.024 RESID 11 (Q): CA 53.398 53.398 54.272 -0.874 RESID 11 (Q): CB 30.306 30.306 29.963 0.343 RESID 11 (Q): H 8.416 8.416 7.782 0.634 RESID 12 (A): N 121.020 121.020 123.936 -2.916 RESID 12 (A): HA 4.943 4.943 4.737 0.206 RESID 12 (A): C 177.990 177.990 175.726 2.264 RESID 12 (A): CA 50.511 50.511 51.326 -0.815 RESID 12 (A): CB 20.147 20.147 20.261 -0.114 RESID 12 (A): H 7.933 7.933 8.354 -0.421 RESID 13 (Y): N 121.755 121.755 116.977 4.778 RESID 13 (Y): C 175.519 175.519 173.266 2.253 RESID 13 (Y): CA 59.090 59.090 53.879 5.211 RESID 13 (Y): CB 43.180 43.180 39.872 3.308 RESID 13 (Y): H 9.575 9.575 8.409 1.166 RESID 14 (V): N 112.251 112.251 119.018 -6.767 RESID 14 (V): C 174.074 174.074 174.180 -0.106 RESID 14 (V): CA 59.090 59.090 59.802 -0.712 RESID 14 (V): CB 32.750 32.750 35.298 -2.549 RESID 14 (V): H 9.659 9.659 8.583 1.076 RESID 15 (R): N 124.657 124.657 123.601 1.056 RESID 15 (R): C 174.948 174.948 175.619 -0.671 RESID 15 (R): CA 53.520 53.520 55.639 -2.119 RESID 15 (R): CB 32.533 32.533 31.045 1.488 RESID 15 (R): H 8.503 8.503 8.477 0.026 RESID 16 (K): N 128.240 128.240 126.773 1.467 RESID 16 (K): C 175.974 175.974 174.997 0.977 RESID 16 (K): CA 55.776 55.776 55.083 0.693 RESID 16 (K): CB 36.553 36.553 34.564 1.989 RESID 16 (K): H 9.052 9.052 8.580 0.472 RESID 17 (D): N 130.562 130.562 123.670 6.892 RESID 17 (D): C 175.822 175.822 175.799 0.023 RESID 17 (D): CA 56.447 56.447 55.118 1.329 RESID 17 (D): CB 40.192 40.192 38.714 1.478 RESID 17 (D): H 10.886 10.886 8.727 2.159 RESID 18 (G): N 104.754 104.754 105.101 -0.347 RESID 18 (G): C 173.104 173.104 173.174 -0.070 RESID 18 (G): CA 45.244 45.244 45.045 0.199 RESID 18 (G): H 9.353 9.353 8.585 0.768 RESID 19 (E): N 117.501 117.501 118.746 -1.245 RESID 19 (E): HA 4.648 4.648 3.773 0.875 RESID 19 (E): C 176.166 176.166 174.640 1.526 RESID 19 (E): CA 53.865 53.865 53.322 0.543 RESID 19 (E): CB 33.130 33.130 32.044 1.086 RESID 19 (E): H 7.813 7.813 8.253 -0.440 RESID 20 (W): N 122.768 122.768 124.964 -2.196 RESID 20 (W): HA 4.667 4.667 5.192 -0.525 RESID 20 (W): C 176.302 176.302 176.381 -0.079 RESID 20 (W): CA 55.878 55.878 55.703 0.175 RESID 20 (W): CB 29.545 29.545 30.194 -0.649 RESID 20 (W): H 9.094 9.094 7.719 1.375 RESID 21 (V): N 123.071 123.071 122.405 0.666 RESID 21 (V): HA 4.985 4.985 4.466 0.519 RESID 21 (V): C 175.640 175.640 175.161 0.479 RESID 21 (V): CA 59.537 59.537 60.323 -0.786 RESID 21 (V): CB 34.651 34.651 36.189 -1.538 RESID 21 (V): H 9.868 9.868 8.887 0.981 RESID 22 (L): N 127.193 127.193 127.037 0.156 RESID 22 (L): HA 4.422 4.422 4.507 -0.085 RESID 22 (L): C 179.268 179.268 178.601 0.667 RESID 22 (L): CA 55.634 55.634 55.655 -0.021 RESID 22 (L): CB 41.279 41.279 41.989 -0.710 RESID 22 (L): H 8.812 8.812 8.785 0.027 RESID 23 (L): N 126.386 126.386 126.494 -0.108 RESID 23 (L): C 178.844 178.844 179.285 -0.441 RESID 23 (L): CA 57.403 57.403 58.442 -1.039 RESID 23 (L): CB 41.061 41.061 41.832 -0.771 RESID 23 (L): H 8.562 8.562 8.389 0.173 RESID 24 (S): N 113.100 113.100 113.513 -0.413 RESID 24 (S): HA 4.621 4.621 4.103 0.518 RESID 24 (S): C 176.676 176.676 176.412 0.264 RESID 24 (S): CA 60.960 60.960 61.525 -0.565 RESID 24 (S): CB 61.650 61.650 62.812 -1.162 RESID 24 (S): H 9.098 9.098 8.748 0.350 RESID 25 (T): N 116.715 116.715 114.075 2.640 RESID 25 (T): HA 3.915 3.915 4.061 -0.146 RESID 25 (T): CA 64.599 64.599 64.770 -0.171 RESID 25 (T): CB 68.657 68.657 68.704 -0.047 RESID 25 (T): H 7.238 7.238 7.700 -0.462 RESID 26 (F): N 118.488 118.488 119.791 -1.303 RESID 26 (F): HA 4.110 4.110 4.347 -0.237 RESID 26 (F): C 176.181 176.181 176.861 -0.680 RESID 26 (F): CA 58.627 58.627 60.513 -1.886 RESID 26 (F): CB 39.793 39.793 39.212 0.582 RESID 26 (F): H 7.945 7.945 8.217 -0.272 RESID 27 (L): N 118.525 118.525 117.940 0.585 RESID 27 (L): HA 4.523 4.523 4.279 0.244 RESID 27 (L): C 177.752 177.752 178.368 -0.616 RESID 27 (L): CA 54.679 54.679 55.956 -1.277 RESID 27 (L): CB 41.333 41.333 42.504 -1.171 RESID 27 (L): H 7.290 7.290 7.937 -0.647 RESID 28 (G): N 108.823 108.823 104.915 3.908 RESID 28 (G): C 174.630 174.630 174.355 0.275 RESID 28 (G): CA 45.374 45.374 45.603 -0.229 RESID 28 (G): H 8.242 8.242 8.302 -0.060 RESID 29 (S): N 116.210 116.210 114.165 2.045 RESID 29 (S): HA 4.626 4.626 4.580 0.046 RESID 29 (S): C 175.312 175.312 174.114 1.198 RESID 29 (S): CA 57.992 57.992 57.136 0.856 RESID 29 (S): CB 63.605 63.605 64.691 -1.085 RESID 29 (S): H 8.310 8.310 7.368 0.942 RESID 30 (S): N 118.892 118.892 118.601 0.291 RESID 30 (S): HA 4.597 4.597 4.389 0.208 RESID 30 (S): C 175.479 175.479 175.148 0.331 RESID 30 (S): CA 58.582 58.582 58.228 0.354 RESID 30 (S): CB 63.605 63.605 61.599 2.006 RESID 30 (S): H 8.593 8.593 8.737 -0.144 RESID 31 (G): N 111.354 111.354 109.504 1.850 RESID 31 (G): C 174.428 174.428 173.410 1.018 RESID 31 (G): CA 45.456 45.456 45.729 -0.273 RESID 31 (G): H 8.584 8.584 8.322 0.262 RESID 32 (N): N 119.486 119.486 113.198 6.288 RESID 32 (N): HA 4.817 4.817 4.329 0.488 RESID 32 (N): C 175.928 175.928 175.509 0.419 RESID 32 (N): CA 53.215 53.215 53.669 -0.454 RESID 32 (N): CB 38.780 38.780 36.313 2.467 RESID 32 (N): H 8.393 8.393 8.471 -0.078 RESID 33 (E): N 122.031 122.031 118.460 3.571 RESID 33 (E): HA 4.271 4.271 3.918 0.353 RESID 33 (E): CA 57.426 57.426 59.073 -1.647 RESID 33 (E): CB 29.328 29.328 29.431 -0.103 RESID 33 (E): H 8.711 8.711 7.953 0.758 RESID 34 (Q): N 120.866 120.866 118.104 2.762 RESID 34 (Q): HA 4.271 4.271 4.038 0.233 RESID 34 (Q): CA 56.226 56.226 59.350 -3.124 RESID 34 (Q): CB 28.839 28.839 28.589 0.250 RESID 34 (Q): H 8.438 8.438 8.342 0.096 RESID 35 (E): N 122.323 122.323 119.340 2.983 RESID 35 (E): HA 4.319 4.319 4.083 0.236 RESID 35 (E): C 177.176 177.176 179.168 -1.992 RESID 35 (E): CA 56.996 56.996 59.203 -2.207 RESID 35 (E): CB 29.545 29.545 29.352 0.193 RESID 35 (E): H 8.424 8.424 7.957 0.467 RESID 36 (L): N 122.904 122.904 118.074 4.830 RESID 36 (L): HA 4.319 4.319 4.053 0.266 RESID 36 (L): CA 55.898 55.898 58.490 -2.592 RESID 36 (L): CB 41.496 41.496 41.091 0.405 RESID 36 (L): H 8.342 8.342 8.036 0.306 RESID 38 (E): N 121.931 121.931 119.238 2.693 RESID 38 (E): HA 4.396 4.396 4.167 0.229 RESID 38 (E): C 177.318 177.318 178.901 -1.583 RESID 38 (E): CA 56.366 56.366 58.995 -2.629 RESID 38 (E): CB 29.328 29.328 29.778 -0.450 RESID 38 (E): H 8.342 8.342 7.464 0.878 RESID 39 (L): N 123.317 123.317 120.540 2.777 RESID 39 (L): HA 4.348 4.348 3.066 1.282 RESID 39 (L): CA 56.833 56.833 57.859 -1.026 RESID 39 (L): CB 41.387 41.387 41.585 -0.198 RESID 39 (L): H 8.342 8.342 8.379 -0.037 RESID 40 (D): N 119.726 119.726 118.019 1.707 RESID 40 (D): HA 4.571 4.571 4.220 0.351 RESID 40 (D): CA 55.589 55.589 57.266 -1.677 RESID 40 (D): H 8.530 8.530 7.714 0.816 RESID 41 (K): N 121.200 121.200 120.225 0.975 RESID 41 (K): HA 4.164 4.164 4.154 0.010 RESID 41 (K): CA 58.220 58.220 59.218 -0.998 RESID 41 (K): H 8.145 8.145 7.692 0.453 RESID 42 (W): N 120.615 120.615 119.575 1.040 RESID 42 (W): HA 4.597 4.597 4.421 0.176 RESID 42 (W): C 177.641 177.641 178.730 -1.089 RESID 42 (W): CA 58.561 58.561 58.826 -0.265 RESID 42 (W): CB 28.839 28.839 28.293 0.546 RESID 42 (W): H 8.025 8.025 7.993 0.032 RESID 43 (A): N 122.056 122.056 121.478 0.578 RESID 43 (A): HA 4.140 4.140 4.080 0.060 RESID 43 (A): C 172.776 172.776 179.904 -7.128 RESID 43 (A): CA 54.864 54.864 55.453 -0.589 RESID 43 (A): CB 17.974 17.974 17.839 0.135 RESID 43 (A): H 8.199 8.199 7.933 0.266 RESID 44 (S): N 113.378 113.378 115.575 -2.197 RESID 44 (S): HA 4.376 4.376 4.193 0.183 RESID 44 (S): C 176.767 176.767 176.860 -0.093 RESID 44 (S): CA 60.980 60.980 62.240 -1.260 RESID 44 (S): CB 62.410 62.410 63.024 -0.614 RESID 44 (S): H 8.210 8.210 7.607 0.603 RESID 45 (L): N 123.425 123.425 122.096 1.329 RESID 45 (L): HA 4.194 4.194 3.968 0.226 RESID 45 (L): CA 57.606 57.606 57.847 -0.241 RESID 45 (L): CB 41.170 41.170 41.902 -0.732 RESID 45 (L): H 7.906 7.906 7.832 0.074 RESID 46 (W): N 118.572 118.572 119.920 -1.348 RESID 46 (W): HA 4.655 4.655 4.558 0.097 RESID 46 (W): C 177.838 177.838 178.415 -0.577 RESID 46 (W): CA 58.907 58.907 60.083 -1.176 RESID 46 (W): CB 29.219 29.219 29.824 -0.605 RESID 46 (W): H 8.043 8.043 8.614 -0.571 RESID 47 (N): N 116.564 116.564 118.293 -1.729 RESID 47 (N): HA 4.626 4.626 4.721 -0.095 RESID 47 (N): C 176.904 176.904 178.071 -1.167 RESID 47 (N): CA 55.045 55.045 56.243 -1.198 RESID 47 (N): CB 38.563 38.563 38.635 -0.072 RESID 47 (N): H 8.174 8.174 8.856 -0.682 RESID 48 (W): N 121.421 121.421 120.242 1.179 RESID 48 (W): HA 4.367 4.367 4.621 -0.254 RESID 48 (W): CA 59.517 59.517 56.973 2.544 RESID 48 (W): CB 28.893 28.893 27.636 1.257 RESID 48 (W): H 8.145 8.145 8.115 0.030 RESID 49 (F): N 118.299 118.299 122.170 -3.871 RESID 49 (F): HA 4.252 4.252 4.002 0.250 RESID 49 (F): C 175.565 175.565 176.187 -0.622 RESID 49 (F): CA 58.887 58.887 58.598 0.289 RESID 49 (F): CB 38.671 38.671 38.676 -0.005 RESID 49 (F): H 8.036 8.036 7.503 0.533 RESID 50 (N): N 118.836 118.836 119.347 -0.511 RESID 50 (N): HA 4.626 4.626 4.378 0.248 RESID 50 (N): C 176.439 176.439 175.978 0.461 RESID 50 (N): CA 53.215 53.215 55.056 -1.841 RESID 50 (N): CB 38.128 38.128 38.949 -0.821 RESID 50 (N): H 7.795 7.795 7.514 0.281 RESID 51 (I): N 120.218 120.218 115.701 4.517 RESID 51 (I): HA 3.791 3.791 2.249 1.542 RESID 51 (I): C 177.202 177.202 176.642 0.560 RESID 51 (I): CA 63.102 63.102 64.196 -1.094 RESID 51 (I): CB 37.367 37.367 36.843 0.524 RESID 51 (I): H 8.147 8.147 7.108 1.039 RESID 52 (T): N 115.352 115.352 112.970 2.382 RESID 52 (T): HA 4.031 4.031 3.818 0.213 RESID 52 (T): C 176.095 176.095 176.702 -0.607 RESID 52 (T): CA 65.148 65.148 65.752 -0.605 RESID 52 (T): CB 68.277 68.277 68.103 0.174 RESID 52 (T): H 8.009 8.009 7.410 0.599 RESID 53 (N): N 119.874 119.874 121.131 -1.257 RESID 53 (N): HA 4.636 4.636 4.701 -0.065 RESID 53 (N): C 176.530 176.530 177.768 -1.238 RESID 53 (N): CA 54.457 54.457 56.458 -2.001 RESID 53 (N): CB 37.802 37.802 38.637 -0.835 RESID 53 (N): H 7.972 7.972 7.195 0.777 RESID 54 (W): N 120.192 120.192 119.867 0.325 RESID 54 (W): HA 4.655 4.655 4.717 -0.062 RESID 54 (W): CA 58.643 58.643 57.999 0.644 RESID 54 (W): CB 29.165 29.165 28.180 0.985 RESID 54 (W): H 7.897 7.897 8.236 -0.339 RESID 55 (L): N 118.354 118.354 120.975 -2.621 RESID 55 (L): HA 4.088 4.088 3.893 0.195 RESID 55 (L): C 177.975 177.975 178.389 -0.414 RESID 55 (L): CA 56.470 56.470 59.126 -2.656 RESID 55 (L): CB 40.898 40.898 40.851 0.047 RESID 55 (L): H 7.931 7.931 7.647 0.284 RESID 56 (W): N 118.335 118.335 115.886 2.449 RESID 56 (W): HA 4.367 4.367 4.356 0.011 RESID 56 (W): C 176.863 176.863 177.811 -0.948 RESID 56 (W): CA 59.070 59.070 60.342 -1.272 RESID 56 (W): CB 28.839 28.839 28.971 -0.133 RESID 56 (W): H 7.665 7.665 7.395 0.270 RESID 57 (Y): N 116.808 116.808 117.805 -0.997 RESID 57 (Y): HA 4.172 4.172 4.305 -0.133 RESID 57 (Y): C 176.085 176.085 177.859 -1.774 RESID 57 (Y): CA 59.865 59.865 59.391 0.474 RESID 57 (Y): CB 38.563 38.563 38.867 -0.304 RESID 57 (Y): H 7.578 7.578 7.579 -0.001 RESID 58 (I): N 115.526 115.526 117.242 -1.716 RESID 58 (I): HA 4.265 4.265 3.885 0.380 RESID 58 (I): C 174.782 174.782 176.077 -1.295 RESID 58 (I): CA 60.940 60.940 62.842 -1.901 RESID 58 (I): CB 38.182 38.182 38.897 -0.715 RESID 58 (I): H 7.586 7.586 8.378 -0.792 N HA C CA CB H RESID 3 (I): 5.149 ----- ----- -2.734 1.323 0.553 RESID 5 (E): -2.619 -0.145 0.282 -0.028 -0.346 -0.857 RESID 6 (A): 8.781 -0.609 ----- -0.957 -2.714 0.155 RESID 8 (R): 1.891 -0.592 -0.068 -0.507 -2.245 0.315 RESID 9 (D): -0.736 ----- 1.122 -1.864 -0.814 -0.218 RESID 10 (G): 2.346 ----- 0.248 -0.159 ----- 1.041 RESID 11 (Q): -1.017 ----- -0.024 -0.874 0.343 0.634 RESID 12 (A): -2.916 0.206 2.264 -0.815 -0.114 -0.421 RESID 13 (Y): 4.778 ----- 2.253 5.211 3.308 1.166 RESID 14 (V): -6.767 ----- -0.106 -0.712 -2.549 1.076 RESID 15 (R): 1.056 ----- -0.671 -2.119 1.488 0.026 RESID 16 (K): 1.467 ----- 0.977 0.693 1.989 0.472 RESID 17 (D): 6.892 ----- 0.023 1.329 1.478 2.159 RESID 18 (G): -0.347 ----- -0.070 0.199 ----- 0.768 RESID 19 (E): -1.245 0.875 1.526 0.543 1.086 -0.440 RESID 20 (W): -2.196 -0.525 -0.079 0.175 -0.649 1.375 RESID 21 (V): 0.666 0.519 0.479 -0.786 -1.538 0.981 RESID 22 (L): 0.156 -0.085 0.667 -0.021 -0.710 0.027 RESID 23 (L): -0.108 ----- -0.441 -1.039 -0.771 0.173 RESID 24 (S): -0.413 0.518 0.264 -0.565 -1.162 0.350 RESID 25 (T): 2.640 -0.146 ----- -0.171 -0.047 -0.462 RESID 26 (F): -1.303 -0.237 -0.680 -1.886 0.582 -0.272 RESID 27 (L): 0.585 0.244 -0.616 -1.277 -1.171 -0.647 RESID 28 (G): 3.908 ----- 0.275 -0.229 ----- -0.060 RESID 29 (S): 2.045 0.046 1.198 0.856 -1.085 0.942 RESID 30 (S): 0.291 0.208 0.331 0.354 2.006 -0.144 RESID 31 (G): 1.850 ----- 1.018 -0.273 ----- 0.262 RESID 32 (N): 6.288 0.488 0.419 -0.454 2.467 -0.078 RESID 33 (E): 3.571 0.353 ----- -1.647 -0.103 0.758 RESID 34 (Q): 2.762 0.233 ----- -3.124 0.250 0.096 RESID 35 (E): 2.983 0.236 -1.992 -2.207 0.193 0.467 RESID 36 (L): 4.830 0.266 ----- -2.592 0.405 0.306 RESID 38 (E): 2.693 0.229 -1.583 -2.629 -0.450 0.878 RESID 39 (L): 2.777 1.282 ----- -1.026 -0.198 -0.037 RESID 40 (D): 1.707 0.351 ----- -1.677 ----- 0.816 RESID 41 (K): 0.975 0.010 ----- -0.998 ----- 0.453 RESID 42 (W): 1.040 0.176 -1.089 -0.265 0.546 0.032 RESID 43 (A): 0.578 0.060 -7.128 -0.589 0.135 0.266 RESID 44 (S): -2.197 0.183 -0.093 -1.260 -0.614 0.603 RESID 45 (L): 1.329 0.226 ----- -0.241 -0.732 0.074 RESID 46 (W): -1.348 0.097 -0.577 -1.176 -0.605 -0.571 RESID 47 (N): -1.729 -0.095 -1.167 -1.198 -0.072 -0.682 RESID 48 (W): 1.179 -0.254 ----- 2.544 1.257 0.030 RESID 49 (F): -3.871 0.250 -0.622 0.289 -0.005 0.533 RESID 50 (N): -0.511 0.248 0.461 -1.841 -0.821 0.281 RESID 51 (I): 4.517 1.542 0.560 -1.094 0.524 1.039 RESID 52 (T): 2.382 0.213 -0.607 -0.605 0.174 0.599 RESID 53 (N): -1.257 -0.065 -1.238 -2.001 -0.835 0.777 RESID 54 (W): 0.325 -0.062 ----- 0.644 0.985 -0.339 RESID 55 (L): -2.621 0.195 -0.414 -2.656 0.047 0.284 RESID 56 (W): 2.449 0.011 -0.948 -1.272 -0.133 0.270 RESID 57 (Y): -0.997 -0.133 -1.774 0.474 -0.304 -0.001 RESID 58 (I): -1.716 0.380 -1.295 -1.901 -0.715 -0.792 DATA CS_STAT_INFO N RMS: 2.966 ppm Count: 54 Average Difference: -0.971 +/- 2.830 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 44 Average Difference: -0.197 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.455 ppm Count: 42 Average Difference: 0.216 +/- 1.456 ppm DATA CS_STAT_INFO CA RMS: 1.586 ppm Count: 54 Average Difference: 0.728 +/- 1.422 ppm DATA CS_STAT_INFO CB RMS: 1.199 ppm Count: 48 Average Difference: 0.046 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 54 Average Difference: -0.278 +/- 0.593 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 119.160 1.310 RESID 2 (Y): C 176.535 176.535 175.606 0.929 RESID 2 (Y): CA 55.995 55.995 56.790 -0.795 RESID 2 (Y): CB 37.313 37.313 39.860 -2.547 RESID 2 (Y): H 7.951 7.951 7.742 0.209 RESID 3 (I): N 118.307 118.307 119.169 -0.862 RESID 3 (I): CA 58.968 58.968 61.469 -2.501 RESID 3 (I): CB 38.074 38.074 36.605 1.470 RESID 3 (I): H 8.381 8.381 8.204 0.177 RESID 5 (E): N 118.785 118.785 121.108 -2.323 RESID 5 (E): HA 4.255 4.255 4.384 -0.129 RESID 5 (E): C 176.267 176.267 175.866 0.401 RESID 5 (E): CA 55.959 55.959 56.363 -0.404 RESID 5 (E): CB 30.034 30.034 30.171 -0.137 RESID 5 (E): H 7.710 7.710 8.951 -1.241 RESID 6 (A): N 131.546 131.546 122.601 8.945 RESID 6 (A): HA 3.575 3.575 4.127 -0.552 RESID 6 (A): CA 50.959 50.959 51.917 -0.958 RESID 6 (A): CB 14.389 14.389 17.149 -2.760 RESID 6 (A): H 8.338 8.338 8.050 0.288 RESID 8 (R): N 126.915 126.915 123.676 3.239 RESID 8 (R): HA 4.070 4.070 4.599 -0.529 RESID 8 (R): C 175.110 175.110 175.000 0.110 RESID 8 (R): CA 54.699 54.699 55.346 -0.647 RESID 8 (R): CB 28.078 28.078 30.864 -2.786 RESID 8 (R): H 8.725 8.725 8.269 0.456 RESID 9 (D): N 123.653 123.653 124.419 -0.766 RESID 9 (D): C 178.015 178.015 176.674 1.341 RESID 9 (D): CA 52.747 52.747 54.669 -1.922 RESID 9 (D): CB 40.844 40.844 41.684 -0.840 RESID 9 (D): H 8.432 8.432 8.914 -0.482 RESID 10 (G): N 111.908 111.908 109.012 2.896 RESID 10 (G): C 174.822 174.822 174.998 -0.176 RESID 10 (G): CA 45.244 45.244 45.423 -0.179 RESID 10 (G): H 9.727 9.727 8.489 1.238 RESID 11 (Q): N 118.395 118.395 120.523 -2.128 RESID 11 (Q): C 174.711 174.711 174.516 0.195 RESID 11 (Q): CA 53.398 53.398 55.011 -1.613 RESID 11 (Q): CB 30.306 30.306 30.732 -0.426 RESID 11 (Q): H 8.416 8.416 8.077 0.339 RESID 12 (A): N 121.020 121.020 123.420 -2.400 RESID 12 (A): HA 4.943 4.943 4.495 0.448 RESID 12 (A): C 177.990 177.990 175.351 2.639 RESID 12 (A): CA 50.511 50.511 51.207 -0.696 RESID 12 (A): CB 20.147 20.147 20.421 -0.274 RESID 12 (A): H 7.933 7.933 8.453 -0.520 RESID 13 (Y): N 121.755 121.755 116.850 4.905 RESID 13 (Y): C 175.519 175.519 173.722 1.797 RESID 13 (Y): CA 59.090 59.090 55.860 3.230 RESID 13 (Y): CB 43.180 43.180 40.332 2.848 RESID 13 (Y): H 9.575 9.575 7.611 1.964 RESID 14 (V): N 112.251 112.251 118.886 -6.635 RESID 14 (V): C 174.074 174.074 174.295 -0.221 RESID 14 (V): CA 59.090 59.090 59.819 -0.729 RESID 14 (V): CB 32.750 32.750 35.538 -2.788 RESID 14 (V): H 9.659 9.659 8.949 0.710 RESID 15 (R): N 124.657 124.657 123.830 0.827 RESID 15 (R): C 174.948 174.948 175.676 -0.728 RESID 15 (R): CA 53.520 53.520 55.579 -2.059 RESID 15 (R): CB 32.533 32.533 30.237 2.296 RESID 15 (R): H 8.503 8.503 8.566 -0.063 RESID 16 (K): N 128.240 128.240 126.311 1.929 RESID 16 (K): C 175.974 175.974 175.028 0.946 RESID 16 (K): CA 55.776 55.776 55.702 0.074 RESID 16 (K): CB 36.553 36.553 35.104 1.449 RESID 16 (K): H 9.052 9.052 8.137 0.915 RESID 17 (D): N 130.562 130.562 123.498 7.064 RESID 17 (D): C 175.822 175.822 175.658 0.164 RESID 17 (D): CA 56.447 56.447 55.083 1.364 RESID 17 (D): CB 40.192 40.192 38.797 1.395 RESID 17 (D): H 10.886 10.886 8.917 1.969 RESID 18 (G): N 104.754 104.754 105.178 -0.424 RESID 18 (G): C 173.104 173.104 173.195 -0.091 RESID 18 (G): CA 45.244 45.244 45.263 -0.019 RESID 18 (G): H 9.353 9.353 8.259 1.094 RESID 19 (E): N 117.501 117.501 118.203 -0.702 RESID 19 (E): HA 4.648 4.648 4.239 0.409 RESID 19 (E): C 176.166 176.166 174.561 1.605 RESID 19 (E): CA 53.865 53.865 53.731 0.134 RESID 19 (E): CB 33.130 33.130 33.201 -0.071 RESID 19 (E): H 7.813 7.813 7.921 -0.108 RESID 20 (W): N 122.768 122.768 122.830 -0.062 RESID 20 (W): HA 4.667 4.667 4.775 -0.108 RESID 20 (W): C 176.302 176.302 176.090 0.212 RESID 20 (W): CA 55.878 55.878 57.136 -1.258 RESID 20 (W): CB 29.545 29.545 29.388 0.157 RESID 20 (W): H 9.094 9.094 8.332 0.762 RESID 21 (V): N 123.071 123.071 123.345 -0.274 RESID 21 (V): HA 4.985 4.985 4.499 0.486 RESID 21 (V): C 175.640 175.640 175.570 0.070 RESID 21 (V): CA 59.537 59.537 60.365 -0.828 RESID 21 (V): CB 34.651 34.651 35.896 -1.245 RESID 21 (V): H 9.868 9.868 8.495 1.373 RESID 22 (L): N 127.193 127.193 127.406 -0.213 RESID 22 (L): HA 4.422 4.422 4.568 -0.146 RESID 22 (L): C 179.268 179.268 178.752 0.516 RESID 22 (L): CA 55.634 55.634 55.531 0.103 RESID 22 (L): CB 41.279 41.279 41.626 -0.347 RESID 22 (L): H 8.812 8.812 8.791 0.021 RESID 23 (L): N 126.386 126.386 128.518 -2.132 RESID 23 (L): C 178.844 178.844 178.467 0.377 RESID 23 (L): CA 57.403 57.403 58.111 -0.708 RESID 23 (L): CB 41.061 41.061 42.028 -0.966 RESID 23 (L): H 8.562 8.562 8.396 0.166 RESID 24 (S): N 113.100 113.100 113.558 -0.458 RESID 24 (S): HA 4.621 4.621 4.085 0.536 RESID 24 (S): C 176.676 176.676 176.559 0.117 RESID 24 (S): CA 60.960 60.960 61.334 -0.374 RESID 24 (S): CB 61.650 61.650 62.480 -0.830 RESID 24 (S): H 9.098 9.098 8.758 0.340 RESID 25 (T): N 116.715 116.715 119.057 -2.342 RESID 25 (T): HA 3.915 3.915 4.037 -0.121 RESID 25 (T): CA 64.599 64.599 65.487 -0.888 RESID 25 (T): CB 68.657 68.657 68.692 -0.035 RESID 25 (T): H 7.238 7.238 7.685 -0.447 RESID 26 (F): N 118.488 118.488 118.396 0.092 RESID 26 (F): HA 4.110 4.110 4.420 -0.310 RESID 26 (F): C 176.181 176.181 176.412 -0.231 RESID 26 (F): CA 58.627 58.627 60.142 -1.515 RESID 26 (F): CB 39.793 39.793 39.255 0.538 RESID 26 (F): H 7.945 7.945 8.468 -0.523 RESID 27 (L): N 118.525 118.525 119.106 -0.581 RESID 27 (L): HA 4.523 4.523 4.239 0.284 RESID 27 (L): C 177.752 177.752 177.914 -0.162 RESID 27 (L): CA 54.679 54.679 55.386 -0.707 RESID 27 (L): CB 41.333 41.333 42.714 -1.381 RESID 27 (L): H 7.290 7.290 7.425 -0.135 RESID 28 (G): N 108.823 108.823 106.607 2.216 RESID 28 (G): C 174.630 174.630 174.181 0.449 RESID 28 (G): CA 45.374 45.374 44.737 0.637 RESID 28 (G): H 8.242 8.242 7.830 0.412 RESID 29 (S): N 116.210 116.210 119.167 -2.957 RESID 29 (S): HA 4.626 4.626 4.142 0.484 RESID 29 (S): C 175.312 175.312 174.364 0.948 RESID 29 (S): CA 57.992 57.992 59.743 -1.751 RESID 29 (S): CB 63.605 63.605 61.779 1.826 RESID 29 (S): H 8.310 8.310 8.755 -0.445 RESID 30 (S): N 118.892 118.892 121.157 -2.265 RESID 30 (S): HA 4.597 4.597 4.454 0.143 RESID 30 (S): C 175.479 175.479 175.754 -0.275 RESID 30 (S): CA 58.582 58.582 59.130 -0.548 RESID 30 (S): CB 63.605 63.605 62.885 0.720 RESID 30 (S): H 8.593 8.593 8.468 0.125 RESID 31 (G): N 111.354 111.354 110.929 0.425 RESID 31 (G): C 174.428 174.428 173.743 0.685 RESID 31 (G): CA 45.456 45.456 45.333 0.123 RESID 31 (G): H 8.584 8.584 7.626 0.958 RESID 32 (N): N 119.486 119.486 112.461 7.025 RESID 32 (N): HA 4.817 4.817 4.194 0.623 RESID 32 (N): C 175.928 175.928 176.290 -0.362 RESID 32 (N): CA 53.215 53.215 54.072 -0.857 RESID 32 (N): CB 38.780 38.780 36.162 2.618 RESID 32 (N): H 8.393 8.393 8.119 0.274 RESID 33 (E): N 122.031 122.031 117.955 4.076 RESID 33 (E): HA 4.271 4.271 3.899 0.372 RESID 33 (E): CA 57.426 57.426 59.059 -1.633 RESID 33 (E): CB 29.328 29.328 29.144 0.184 RESID 33 (E): H 8.711 8.711 7.758 0.954 RESID 34 (Q): N 120.866 120.866 119.015 1.851 RESID 34 (Q): HA 4.271 4.271 4.178 0.093 RESID 34 (Q): CA 56.226 56.226 59.020 -2.794 RESID 34 (Q): CB 28.839 28.839 28.284 0.555 RESID 34 (Q): H 8.438 8.438 7.706 0.732 RESID 35 (E): N 122.323 122.323 120.595 1.728 RESID 35 (E): HA 4.319 4.319 4.152 0.167 RESID 35 (E): C 177.176 177.176 179.518 -2.342 RESID 35 (E): CA 56.996 56.996 58.844 -1.848 RESID 35 (E): CB 29.545 29.545 29.369 0.176 RESID 35 (E): H 8.424 8.424 7.870 0.554 RESID 36 (L): N 122.904 122.904 119.646 3.258 RESID 36 (L): HA 4.319 4.319 4.082 0.237 RESID 36 (L): CA 55.898 55.898 57.671 -1.773 RESID 36 (L): CB 41.496 41.496 41.846 -0.351 RESID 36 (L): H 8.342 8.342 7.572 0.770 RESID 38 (E): N 121.931 121.931 118.636 3.295 RESID 38 (E): HA 4.396 4.396 4.162 0.234 RESID 38 (E): C 177.318 177.318 179.249 -1.931 RESID 38 (E): CA 56.366 56.366 59.115 -2.749 RESID 38 (E): CB 29.328 29.328 29.744 -0.416 RESID 38 (E): H 8.342 8.342 8.322 0.020 RESID 39 (L): N 123.317 123.317 120.946 2.371 RESID 39 (L): HA 4.348 4.348 4.072 0.276 RESID 39 (L): CA 56.833 56.833 58.374 -1.541 RESID 39 (L): CB 41.387 41.387 41.820 -0.433 RESID 39 (L): H 8.342 8.342 7.753 0.589 RESID 40 (D): N 119.726 119.726 117.790 1.936 RESID 40 (D): HA 4.571 4.571 4.315 0.256 RESID 40 (D): CA 55.589 55.589 57.508 -1.919 RESID 40 (D): H 8.530 8.530 8.336 0.194 RESID 41 (K): N 121.200 121.200 120.171 1.029 RESID 41 (K): HA 4.164 4.164 4.021 0.143 RESID 41 (K): CA 58.220 58.220 59.234 -1.014 RESID 41 (K): H 8.145 8.145 8.014 0.131 RESID 42 (W): N 120.615 120.615 119.152 1.463 RESID 42 (W): HA 4.597 4.597 4.449 0.148 RESID 42 (W): C 177.641 177.641 178.630 -0.989 RESID 42 (W): CA 58.561 58.561 60.185 -1.624 RESID 42 (W): CB 28.839 28.839 28.789 0.050 RESID 42 (W): H 8.025 8.025 7.639 0.386 RESID 43 (A): N 122.056 122.056 121.182 0.874 RESID 43 (A): HA 4.140 4.140 4.118 0.022 RESID 43 (A): C 172.776 172.776 180.115 -7.339 RESID 43 (A): CA 54.864 54.864 55.177 -0.313 RESID 43 (A): CB 17.974 17.974 17.988 -0.014 RESID 43 (A): H 8.199 8.199 7.901 0.298 RESID 44 (S): N 113.378 113.378 114.981 -1.603 RESID 44 (S): HA 4.376 4.376 4.309 0.067 RESID 44 (S): C 176.767 176.767 176.940 -0.173 RESID 44 (S): CA 60.980 60.980 62.065 -1.085 RESID 44 (S): CB 62.410 62.410 62.956 -0.546 RESID 44 (S): H 8.210 8.210 7.659 0.551 RESID 45 (L): N 123.425 123.425 121.424 2.001 RESID 45 (L): HA 4.194 4.194 4.012 0.182 RESID 45 (L): CA 57.606 57.606 57.825 -0.220 RESID 45 (L): CB 41.170 41.170 41.832 -0.662 RESID 45 (L): H 7.906 7.906 7.460 0.446 RESID 46 (W): N 118.572 118.572 120.129 -1.557 RESID 46 (W): HA 4.655 4.655 4.506 0.149 RESID 46 (W): C 177.838 177.838 177.132 0.706 RESID 46 (W): CA 58.907 58.907 61.382 -2.475 RESID 46 (W): CB 29.219 29.219 29.544 -0.325 RESID 46 (W): H 8.043 8.043 8.370 -0.327 RESID 47 (N): N 116.564 116.564 117.305 -0.741 RESID 47 (N): HA 4.626 4.626 4.767 -0.141 RESID 47 (N): C 176.904 176.904 177.910 -1.006 RESID 47 (N): CA 55.045 55.045 55.873 -0.828 RESID 47 (N): CB 38.563 38.563 39.123 -0.560 RESID 47 (N): H 8.174 8.174 8.403 -0.229 RESID 48 (W): N 121.421 121.421 122.500 -1.079 RESID 48 (W): HA 4.367 4.367 4.521 -0.154 RESID 48 (W): CA 59.517 59.517 59.320 0.197 RESID 48 (W): CB 28.893 28.893 28.340 0.553 RESID 48 (W): H 8.145 8.145 8.470 -0.325 RESID 49 (F): N 118.299 118.299 119.087 -0.788 RESID 49 (F): HA 4.252 4.252 3.970 0.282 RESID 49 (F): C 175.565 175.565 176.948 -1.383 RESID 49 (F): CA 58.887 58.887 60.026 -1.139 RESID 49 (F): CB 38.671 38.671 37.654 1.017 RESID 49 (F): H 8.036 8.036 8.235 -0.199 RESID 50 (N): N 118.836 118.836 118.961 -0.125 RESID 50 (N): HA 4.626 4.626 4.071 0.555 RESID 50 (N): C 176.439 176.439 176.533 -0.094 RESID 50 (N): CA 53.215 53.215 55.088 -1.873 RESID 50 (N): CB 38.128 38.128 38.376 -0.248 RESID 50 (N): H 7.795 7.795 7.368 0.427 RESID 51 (I): N 120.218 120.218 117.341 2.877 RESID 51 (I): HA 3.791 3.791 4.173 -0.382 RESID 51 (I): C 177.202 177.202 177.225 -0.023 RESID 51 (I): CA 63.102 63.102 64.731 -1.629 RESID 51 (I): CB 37.367 37.367 36.544 0.823 RESID 51 (I): H 8.147 8.147 7.781 0.366 RESID 52 (T): N 115.352 115.352 112.275 3.077 RESID 52 (T): HA 4.031 4.031 4.071 -0.040 RESID 52 (T): C 176.095 176.095 176.538 -0.443 RESID 52 (T): CA 65.148 65.148 65.275 -0.127 RESID 52 (T): CB 68.277 68.277 68.915 -0.638 RESID 52 (T): H 8.009 8.009 7.685 0.324 RESID 53 (N): N 119.874 119.874 121.534 -1.660 RESID 53 (N): HA 4.636 4.636 4.573 0.063 RESID 53 (N): C 176.530 176.530 177.621 -1.091 RESID 53 (N): CA 54.457 54.457 56.010 -1.552 RESID 53 (N): CB 37.802 37.802 37.791 0.010 RESID 53 (N): H 7.972 7.972 8.049 -0.077 RESID 54 (W): N 120.192 120.192 119.076 1.116 RESID 54 (W): HA 4.655 4.655 4.699 -0.044 RESID 54 (W): CA 58.643 58.643 58.277 0.366 RESID 54 (W): CB 29.165 29.165 28.334 0.831 RESID 54 (W): H 7.897 7.897 7.288 0.609 RESID 55 (L): N 118.354 118.354 122.293 -3.939 RESID 55 (L): HA 4.088 4.088 4.007 0.081 RESID 55 (L): C 177.975 177.975 178.903 -0.928 RESID 55 (L): CA 56.470 56.470 57.632 -1.162 RESID 55 (L): CB 40.898 40.898 40.797 0.101 RESID 55 (L): H 7.931 7.931 7.667 0.264 RESID 56 (W): N 118.335 118.335 117.715 0.620 RESID 56 (W): HA 4.367 4.367 4.240 0.127 RESID 56 (W): C 176.863 176.863 178.594 -1.731 RESID 56 (W): CA 59.070 59.070 60.227 -1.157 RESID 56 (W): CB 28.839 28.839 29.101 -0.262 RESID 56 (W): H 7.665 7.665 7.194 0.471 RESID 57 (Y): N 116.808 116.808 119.658 -2.850 RESID 57 (Y): HA 4.172 4.172 4.145 0.027 RESID 57 (Y): C 176.085 176.085 177.596 -1.511 RESID 57 (Y): CA 59.865 59.865 61.300 -1.435 RESID 57 (Y): CB 38.563 38.563 39.143 -0.580 RESID 57 (Y): H 7.578 7.578 7.455 0.123 RESID 58 (I): N 115.526 115.526 116.444 -0.918 RESID 58 (I): HA 4.265 4.265 3.886 0.379 RESID 58 (I): C 174.782 174.782 175.899 -1.117 RESID 58 (I): CA 60.940 60.940 62.385 -1.445 RESID 58 (I): CB 38.182 38.182 38.558 -0.376 RESID 58 (I): H 7.586 7.586 8.252 -0.666 N HA C CA CB H RESID 3 (I): -0.862 ----- ----- -2.501 1.470 0.177 RESID 5 (E): -2.323 -0.129 0.401 -0.404 -0.137 -1.241 RESID 6 (A): 8.945 -0.552 ----- -0.958 -2.760 0.288 RESID 8 (R): 3.239 -0.529 0.110 -0.647 -2.786 0.456 RESID 9 (D): -0.766 ----- 1.341 -1.922 -0.840 -0.482 RESID 10 (G): 2.896 ----- -0.176 -0.179 ----- 1.238 RESID 11 (Q): -2.128 ----- 0.195 -1.613 -0.426 0.339 RESID 12 (A): -2.400 0.448 2.639 -0.696 -0.274 -0.520 RESID 13 (Y): 4.905 ----- 1.797 3.230 2.848 1.964 RESID 14 (V): -6.635 ----- -0.221 -0.729 -2.788 0.710 RESID 15 (R): 0.827 ----- -0.728 -2.059 2.296 -0.063 RESID 16 (K): 1.929 ----- 0.946 0.074 1.449 0.915 RESID 17 (D): 7.064 ----- 0.164 1.364 1.395 1.969 RESID 18 (G): -0.424 ----- -0.091 -0.019 ----- 1.094 RESID 19 (E): -0.702 0.409 1.605 0.134 -0.071 -0.108 RESID 20 (W): -0.062 -0.108 0.212 -1.258 0.157 0.762 RESID 21 (V): -0.274 0.486 0.070 -0.828 -1.245 1.373 RESID 22 (L): -0.213 -0.146 0.516 0.103 -0.347 0.021 RESID 23 (L): -2.132 ----- 0.377 -0.708 -0.966 0.166 RESID 24 (S): -0.458 0.536 0.117 -0.374 -0.830 0.340 RESID 25 (T): -2.342 -0.121 ----- -0.888 -0.035 -0.447 RESID 26 (F): 0.092 -0.310 -0.231 -1.515 0.538 -0.523 RESID 27 (L): -0.581 0.284 -0.162 -0.707 -1.381 -0.135 RESID 28 (G): 2.216 ----- 0.449 0.637 ----- 0.412 RESID 29 (S): -2.957 0.484 0.948 -1.751 1.826 -0.445 RESID 30 (S): -2.265 0.143 -0.275 -0.548 0.720 0.125 RESID 31 (G): 0.425 ----- 0.685 0.123 ----- 0.958 RESID 32 (N): 7.025 0.623 -0.362 -0.857 2.618 0.274 RESID 33 (E): 4.076 0.372 ----- -1.633 0.184 0.954 RESID 34 (Q): 1.851 0.093 ----- -2.794 0.555 0.732 RESID 35 (E): 1.728 0.167 -2.342 -1.848 0.176 0.554 RESID 36 (L): 3.258 0.237 ----- -1.773 -0.351 0.770 RESID 38 (E): 3.295 0.234 -1.931 -2.749 -0.416 0.020 RESID 39 (L): 2.371 0.276 ----- -1.541 -0.433 0.589 RESID 40 (D): 1.936 0.256 ----- -1.919 ----- 0.194 RESID 41 (K): 1.029 0.143 ----- -1.014 ----- 0.131 RESID 42 (W): 1.463 0.148 -0.989 -1.624 0.050 0.386 RESID 43 (A): 0.874 0.022 -7.339 -0.313 -0.014 0.298 RESID 44 (S): -1.603 0.067 -0.173 -1.085 -0.546 0.551 RESID 45 (L): 2.001 0.182 ----- -0.220 -0.662 0.446 RESID 46 (W): -1.557 0.149 0.706 -2.475 -0.325 -0.327 RESID 47 (N): -0.741 -0.141 -1.006 -0.828 -0.560 -0.229 RESID 48 (W): -1.079 -0.154 ----- 0.197 0.553 -0.325 RESID 49 (F): -0.788 0.282 -1.383 -1.139 1.017 -0.199 RESID 50 (N): -0.125 0.555 -0.094 -1.873 -0.248 0.427 RESID 51 (I): 2.877 -0.382 -0.023 -1.629 0.823 0.366 RESID 52 (T): 3.077 -0.040 -0.443 -0.127 -0.638 0.324 RESID 53 (N): -1.660 0.063 -1.091 -1.552 0.010 -0.077 RESID 54 (W): 1.116 -0.044 ----- 0.366 0.831 0.609 RESID 55 (L): -3.939 0.081 -0.928 -1.162 0.101 0.264 RESID 56 (W): 0.620 0.127 -1.731 -1.157 -0.262 0.471 RESID 57 (Y): -2.850 0.027 -1.511 -1.435 -0.580 0.123 RESID 58 (I): -0.918 0.379 -1.117 -1.445 -0.376 -0.666 DATA CS_STAT_INFO N RMS: 2.840 ppm Count: 54 Average Difference: -0.549 +/- 2.812 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 44 Average Difference: -0.134 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.510 ppm Count: 42 Average Difference: 0.241 +/- 1.509 ppm DATA CS_STAT_INFO CA RMS: 1.379 ppm Count: 54 Average Difference: 0.909 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 48 Average Difference: 0.067 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 54 Average Difference: -0.300 +/- 0.603 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 119.400 1.070 RESID 2 (Y): C 176.535 176.535 175.796 0.739 RESID 2 (Y): CA 55.995 55.995 56.739 -0.744 RESID 2 (Y): CB 37.313 37.313 39.953 -2.640 RESID 2 (Y): H 7.951 7.951 7.750 0.201 RESID 3 (I): N 118.307 118.307 119.142 -0.835 RESID 3 (I): CA 58.968 58.968 61.495 -2.527 RESID 3 (I): CB 38.074 38.074 36.623 1.451 RESID 3 (I): H 8.381 8.381 8.218 0.163 RESID 5 (E): N 118.785 118.785 121.000 -2.215 RESID 5 (E): HA 4.255 4.255 4.371 -0.116 RESID 5 (E): C 176.267 176.267 175.816 0.451 RESID 5 (E): CA 55.959 55.959 56.338 -0.379 RESID 5 (E): CB 30.034 30.034 30.184 -0.150 RESID 5 (E): H 7.710 7.710 8.849 -1.139 RESID 6 (A): N 131.546 131.546 122.573 8.973 RESID 6 (A): HA 3.575 3.575 4.111 -0.536 RESID 6 (A): CA 50.959 50.959 51.882 -0.923 RESID 6 (A): CB 14.389 14.389 17.139 -2.750 RESID 6 (A): H 8.338 8.338 7.966 0.372 RESID 8 (R): N 126.915 126.915 123.911 3.004 RESID 8 (R): HA 4.070 4.070 4.634 -0.564 RESID 8 (R): C 175.110 175.110 175.289 -0.179 RESID 8 (R): CA 54.699 54.699 55.240 -0.541 RESID 8 (R): CB 28.078 28.078 31.423 -3.345 RESID 8 (R): H 8.725 8.725 8.278 0.447 RESID 9 (D): N 123.653 123.653 122.884 0.769 RESID 9 (D): C 178.015 178.015 176.775 1.240 RESID 9 (D): CA 52.747 52.747 54.960 -2.213 RESID 9 (D): CB 40.844 40.844 41.490 -0.646 RESID 9 (D): H 8.432 8.432 8.826 -0.394 RESID 10 (G): N 111.908 111.908 108.202 3.706 RESID 10 (G): C 174.822 174.822 175.000 -0.178 RESID 10 (G): CA 45.244 45.244 45.454 -0.210 RESID 10 (G): H 9.727 9.727 8.465 1.262 RESID 11 (Q): N 118.395 118.395 120.525 -2.130 RESID 11 (Q): C 174.711 174.711 174.534 0.177 RESID 11 (Q): CA 53.398 53.398 55.046 -1.648 RESID 11 (Q): CB 30.306 30.306 30.734 -0.428 RESID 11 (Q): H 8.416 8.416 8.084 0.332 RESID 12 (A): N 121.020 121.020 122.990 -1.970 RESID 12 (A): HA 4.943 4.943 4.342 0.601 RESID 12 (A): C 177.990 177.990 175.997 1.993 RESID 12 (A): CA 50.511 50.511 51.077 -0.566 RESID 12 (A): CB 20.147 20.147 20.785 -0.638 RESID 12 (A): H 7.933 7.933 8.439 -0.506 RESID 13 (Y): N 121.755 121.755 116.886 4.869 RESID 13 (Y): C 175.519 175.519 173.761 1.758 RESID 13 (Y): CA 59.090 59.090 55.719 3.371 RESID 13 (Y): CB 43.180 43.180 40.348 2.832 RESID 13 (Y): H 9.575 9.575 7.616 1.959 RESID 14 (V): N 112.251 112.251 118.797 -6.546 RESID 14 (V): C 174.074 174.074 174.227 -0.153 RESID 14 (V): CA 59.090 59.090 59.942 -0.852 RESID 14 (V): CB 32.750 32.750 35.449 -2.699 RESID 14 (V): H 9.659 9.659 8.924 0.735 RESID 15 (R): N 124.657 124.657 123.907 0.750 RESID 15 (R): C 174.948 174.948 175.705 -0.757 RESID 15 (R): CA 53.520 53.520 55.521 -2.001 RESID 15 (R): CB 32.533 32.533 30.138 2.395 RESID 15 (R): H 8.503 8.503 8.539 -0.036 RESID 16 (K): N 128.240 128.240 126.473 1.767 RESID 16 (K): C 175.974 175.974 175.028 0.946 RESID 16 (K): CA 55.776 55.776 55.751 0.025 RESID 16 (K): CB 36.553 36.553 34.957 1.596 RESID 16 (K): H 9.052 9.052 8.114 0.938 RESID 17 (D): N 130.562 130.562 123.473 7.089 RESID 17 (D): C 175.822 175.822 175.652 0.170 RESID 17 (D): CA 56.447 56.447 54.946 1.501 RESID 17 (D): CB 40.192 40.192 38.889 1.304 RESID 17 (D): H 10.886 10.886 8.863 2.023 RESID 18 (G): N 104.754 104.754 105.251 -0.497 RESID 18 (G): C 173.104 173.104 173.209 -0.105 RESID 18 (G): CA 45.244 45.244 45.290 -0.046 RESID 18 (G): H 9.353 9.353 8.293 1.060 RESID 19 (E): N 117.501 117.501 118.116 -0.615 RESID 19 (E): HA 4.648 4.648 4.218 0.430 RESID 19 (E): C 176.166 176.166 174.490 1.676 RESID 19 (E): CA 53.865 53.865 53.813 0.052 RESID 19 (E): CB 33.130 33.130 33.123 0.007 RESID 19 (E): H 7.813 7.813 7.768 0.045 RESID 20 (W): N 122.768 122.768 122.582 0.186 RESID 20 (W): HA 4.667 4.667 4.822 -0.155 RESID 20 (W): C 176.302 176.302 176.131 0.171 RESID 20 (W): CA 55.878 55.878 57.159 -1.281 RESID 20 (W): CB 29.545 29.545 29.525 0.020 RESID 20 (W): H 9.094 9.094 8.352 0.742 RESID 21 (V): N 123.071 123.071 123.369 -0.298 RESID 21 (V): HA 4.985 4.985 4.499 0.486 RESID 21 (V): C 175.640 175.640 175.620 0.020 RESID 21 (V): CA 59.537 59.537 60.410 -0.873 RESID 21 (V): CB 34.651 34.651 35.744 -1.093 RESID 21 (V): H 9.868 9.868 8.525 1.343 RESID 22 (L): N 127.193 127.193 127.628 -0.435 RESID 22 (L): HA 4.422 4.422 4.554 -0.132 RESID 22 (L): C 179.268 179.268 178.721 0.547 RESID 22 (L): CA 55.634 55.634 55.545 0.089 RESID 22 (L): CB 41.279 41.279 41.661 -0.382 RESID 22 (L): H 8.812 8.812 8.810 0.002 RESID 23 (L): N 126.386 126.386 128.316 -1.930 RESID 23 (L): C 178.844 178.844 178.482 0.362 RESID 23 (L): CA 57.403 57.403 57.910 -0.507 RESID 23 (L): CB 41.061 41.061 42.004 -0.943 RESID 23 (L): H 8.562 8.562 8.389 0.173 RESID 24 (S): N 113.100 113.100 113.927 -0.827 RESID 24 (S): HA 4.621 4.621 4.050 0.571 RESID 24 (S): C 176.676 176.676 176.653 0.023 RESID 24 (S): CA 60.960 60.960 61.359 -0.399 RESID 24 (S): CB 61.650 61.650 62.503 -0.853 RESID 24 (S): H 9.098 9.098 8.729 0.369 RESID 25 (T): N 116.715 116.715 118.950 -2.235 RESID 25 (T): HA 3.915 3.915 4.022 -0.107 RESID 25 (T): CA 64.599 64.599 65.613 -1.014 RESID 25 (T): CB 68.657 68.657 68.775 -0.118 RESID 25 (T): H 7.238 7.238 7.688 -0.450 RESID 26 (F): N 118.488 118.488 119.589 -1.101 RESID 26 (F): HA 4.110 4.110 4.411 -0.301 RESID 26 (F): C 176.181 176.181 177.131 -0.950 RESID 26 (F): CA 58.627 58.627 60.420 -1.793 RESID 26 (F): CB 39.793 39.793 39.270 0.523 RESID 26 (F): H 7.945 7.945 8.520 -0.575 RESID 27 (L): N 118.525 118.525 120.543 -2.018 RESID 27 (L): HA 4.523 4.523 4.329 0.194 RESID 27 (L): C 177.752 177.752 177.526 0.226 RESID 27 (L): CA 54.679 54.679 55.887 -1.208 RESID 27 (L): CB 41.333 41.333 42.184 -0.851 RESID 27 (L): H 7.290 7.290 7.245 0.045 RESID 28 (G): N 108.823 108.823 106.738 2.085 RESID 28 (G): C 174.630 174.630 174.363 0.267 RESID 28 (G): CA 45.374 45.374 44.619 0.755 RESID 28 (G): H 8.242 8.242 7.714 0.528 RESID 29 (S): N 116.210 116.210 119.629 -3.419 RESID 29 (S): HA 4.626 4.626 4.097 0.529 RESID 29 (S): C 175.312 175.312 174.656 0.656 RESID 29 (S): CA 57.992 57.992 60.546 -2.554 RESID 29 (S): CB 63.605 63.605 61.968 1.637 RESID 29 (S): H 8.310 8.310 8.770 -0.460 RESID 30 (S): N 118.892 118.892 119.701 -0.809 RESID 30 (S): HA 4.597 4.597 4.488 0.109 RESID 30 (S): C 175.479 175.479 175.623 -0.144 RESID 30 (S): CA 58.582 58.582 59.223 -0.641 RESID 30 (S): CB 63.605 63.605 63.231 0.374 RESID 30 (S): H 8.593 8.593 8.521 0.072 RESID 31 (G): N 111.354 111.354 111.344 0.010 RESID 31 (G): C 174.428 174.428 174.044 0.384 RESID 31 (G): CA 45.456 45.456 45.358 0.098 RESID 31 (G): H 8.584 8.584 7.959 0.625 RESID 32 (N): N 119.486 119.486 114.315 5.171 RESID 32 (N): HA 4.817 4.817 4.190 0.627 RESID 32 (N): C 175.928 175.928 175.624 0.304 RESID 32 (N): CA 53.215 53.215 54.226 -1.011 RESID 32 (N): CB 38.780 38.780 36.636 2.144 RESID 32 (N): H 8.393 8.393 8.267 0.126 RESID 33 (E): N 122.031 122.031 117.761 4.270 RESID 33 (E): HA 4.271 4.271 3.904 0.367 RESID 33 (E): CA 57.426 57.426 59.025 -1.599 RESID 33 (E): CB 29.328 29.328 29.285 0.042 RESID 33 (E): H 8.711 8.711 7.777 0.934 RESID 34 (Q): N 120.866 120.866 118.413 2.453 RESID 34 (Q): HA 4.271 4.271 4.073 0.198 RESID 34 (Q): CA 56.226 56.226 59.121 -2.895 RESID 34 (Q): CB 28.839 28.839 28.214 0.625 RESID 34 (Q): H 8.438 8.438 7.703 0.735 RESID 35 (E): N 122.323 122.323 120.665 1.658 RESID 35 (E): HA 4.319 4.319 4.095 0.224 RESID 35 (E): C 177.176 177.176 179.198 -2.022 RESID 35 (E): CA 56.996 56.996 59.122 -2.126 RESID 35 (E): CB 29.545 29.545 29.419 0.126 RESID 35 (E): H 8.424 8.424 7.749 0.675 RESID 36 (L): N 122.904 122.904 117.733 5.171 RESID 36 (L): HA 4.319 4.319 4.120 0.199 RESID 36 (L): CA 55.898 55.898 57.950 -2.052 RESID 36 (L): CB 41.496 41.496 41.346 0.150 RESID 36 (L): H 8.342 8.342 7.531 0.811 RESID 38 (E): N 121.931 121.931 119.141 2.790 RESID 38 (E): HA 4.396 4.396 4.162 0.234 RESID 38 (E): C 177.318 177.318 179.351 -2.033 RESID 38 (E): CA 56.366 56.366 59.184 -2.817 RESID 38 (E): CB 29.328 29.328 29.725 -0.397 RESID 38 (E): H 8.342 8.342 7.863 0.479 RESID 39 (L): N 123.317 123.317 121.177 2.140 RESID 39 (L): HA 4.348 4.348 4.086 0.262 RESID 39 (L): CA 56.833 56.833 58.514 -1.681 RESID 39 (L): CB 41.387 41.387 42.117 -0.730 RESID 39 (L): H 8.342 8.342 8.648 -0.306 RESID 40 (D): N 119.726 119.726 118.422 1.304 RESID 40 (D): HA 4.571 4.571 4.303 0.268 RESID 40 (D): CA 55.589 55.589 57.695 -2.106 RESID 40 (D): H 8.530 8.530 8.292 0.238 RESID 41 (K): N 121.200 121.200 120.117 1.083 RESID 41 (K): HA 4.164 4.164 4.018 0.146 RESID 41 (K): CA 58.220 58.220 59.309 -1.089 RESID 41 (K): H 8.145 8.145 8.088 0.057 RESID 42 (W): N 120.615 120.615 119.387 1.228 RESID 42 (W): HA 4.597 4.597 4.448 0.149 RESID 42 (W): C 177.641 177.641 178.693 -1.052 RESID 42 (W): CA 58.561 58.561 60.362 -1.801 RESID 42 (W): CB 28.839 28.839 28.825 0.014 RESID 42 (W): H 8.025 8.025 7.723 0.302 RESID 43 (A): N 122.056 122.056 121.473 0.583 RESID 43 (A): HA 4.140 4.140 4.100 0.040 RESID 43 (A): C 172.776 172.776 180.116 -7.340 RESID 43 (A): CA 54.864 54.864 55.293 -0.429 RESID 43 (A): CB 17.974 17.974 17.993 -0.019 RESID 43 (A): H 8.199 8.199 8.110 0.089 RESID 44 (S): N 113.378 113.378 114.929 -1.551 RESID 44 (S): HA 4.376 4.376 4.322 0.054 RESID 44 (S): C 176.767 176.767 176.977 -0.210 RESID 44 (S): CA 60.980 60.980 61.900 -0.920 RESID 44 (S): CB 62.410 62.410 62.880 -0.470 RESID 44 (S): H 8.210 8.210 7.679 0.531 RESID 45 (L): N 123.425 123.425 121.615 1.810 RESID 45 (L): HA 4.194 4.194 4.028 0.166 RESID 45 (L): CA 57.606 57.606 57.856 -0.250 RESID 45 (L): CB 41.170 41.170 41.833 -0.663 RESID 45 (L): H 7.906 7.906 7.709 0.197 RESID 46 (W): N 118.572 118.572 120.205 -1.633 RESID 46 (W): HA 4.655 4.655 4.493 0.162 RESID 46 (W): C 177.838 177.838 177.203 0.635 RESID 46 (W): CA 58.907 58.907 61.426 -2.519 RESID 46 (W): CB 29.219 29.219 29.515 -0.296 RESID 46 (W): H 8.043 8.043 8.602 -0.559 RESID 47 (N): N 116.564 116.564 117.244 -0.680 RESID 47 (N): HA 4.626 4.626 4.739 -0.113 RESID 47 (N): C 176.904 176.904 177.881 -0.977 RESID 47 (N): CA 55.045 55.045 55.879 -0.834 RESID 47 (N): CB 38.563 38.563 39.208 -0.645 RESID 47 (N): H 8.174 8.174 8.412 -0.238 RESID 48 (W): N 121.421 121.421 122.468 -1.047 RESID 48 (W): HA 4.367 4.367 4.521 -0.154 RESID 48 (W): CA 59.517 59.517 59.336 0.181 RESID 48 (W): CB 28.893 28.893 28.531 0.362 RESID 48 (W): H 8.145 8.145 8.388 -0.243 RESID 49 (F): N 118.299 118.299 119.369 -1.070 RESID 49 (F): HA 4.252 4.252 4.014 0.238 RESID 49 (F): C 175.565 175.565 176.773 -1.208 RESID 49 (F): CA 58.887 58.887 59.898 -1.011 RESID 49 (F): CB 38.671 38.671 37.780 0.891 RESID 49 (F): H 8.036 8.036 8.083 -0.047 RESID 50 (N): N 118.836 118.836 119.044 -0.208 RESID 50 (N): HA 4.626 4.626 4.071 0.555 RESID 50 (N): C 176.439 176.439 176.461 -0.022 RESID 50 (N): CA 53.215 53.215 54.886 -1.671 RESID 50 (N): CB 38.128 38.128 38.409 -0.281 RESID 50 (N): H 7.795 7.795 7.407 0.388 RESID 51 (I): N 120.218 120.218 117.075 3.143 RESID 51 (I): HA 3.791 3.791 4.190 -0.399 RESID 51 (I): C 177.202 177.202 177.074 0.128 RESID 51 (I): CA 63.102 63.102 64.618 -1.516 RESID 51 (I): CB 37.367 37.367 36.553 0.814 RESID 51 (I): H 8.147 8.147 7.570 0.577 RESID 52 (T): N 115.352 115.352 111.471 3.881 RESID 52 (T): HA 4.031 4.031 4.089 -0.058 RESID 52 (T): C 176.095 176.095 176.437 -0.342 RESID 52 (T): CA 65.148 65.148 64.967 0.181 RESID 52 (T): CB 68.277 68.277 69.163 -0.886 RESID 52 (T): H 8.009 8.009 7.670 0.339 RESID 53 (N): N 119.874 119.874 121.666 -1.792 RESID 53 (N): HA 4.636 4.636 4.602 0.034 RESID 53 (N): C 176.530 176.530 177.590 -1.060 RESID 53 (N): CA 54.457 54.457 56.051 -1.594 RESID 53 (N): CB 37.802 37.802 37.779 0.023 RESID 53 (N): H 7.972 7.972 8.082 -0.110 RESID 54 (W): N 120.192 120.192 118.946 1.246 RESID 54 (W): HA 4.655 4.655 4.699 -0.044 RESID 54 (W): CA 58.643 58.643 58.223 0.420 RESID 54 (W): CB 29.165 29.165 28.193 0.972 RESID 54 (W): H 7.897 7.897 7.260 0.637 RESID 55 (L): N 118.354 118.354 122.643 -4.289 RESID 55 (L): HA 4.088 4.088 3.993 0.095 RESID 55 (L): C 177.975 177.975 178.757 -0.782 RESID 55 (L): CA 56.470 56.470 57.863 -1.393 RESID 55 (L): CB 40.898 40.898 40.825 0.073 RESID 55 (L): H 7.931 7.931 7.715 0.216 RESID 56 (W): N 118.335 118.335 117.745 0.590 RESID 56 (W): HA 4.367 4.367 4.241 0.126 RESID 56 (W): C 176.863 176.863 178.663 -1.800 RESID 56 (W): CA 59.070 59.070 60.384 -1.314 RESID 56 (W): CB 28.839 28.839 29.083 -0.244 RESID 56 (W): H 7.665 7.665 7.210 0.455 RESID 57 (Y): N 116.808 116.808 119.824 -3.016 RESID 57 (Y): HA 4.172 4.172 4.160 0.012 RESID 57 (Y): C 176.085 176.085 177.698 -1.613 RESID 57 (Y): CA 59.865 59.865 61.505 -1.640 RESID 57 (Y): CB 38.563 38.563 39.115 -0.553 RESID 57 (Y): H 7.578 7.578 7.494 0.084 RESID 58 (I): N 115.526 115.526 116.465 -0.939 RESID 58 (I): HA 4.265 4.265 3.901 0.364 RESID 58 (I): C 174.782 174.782 175.907 -1.125 RESID 58 (I): CA 60.940 60.940 62.348 -1.408 RESID 58 (I): CB 38.182 38.182 38.591 -0.409 RESID 58 (I): H 7.586 7.586 8.357 -0.771 N HA C CA CB H RESID 3 (I): -0.835 ----- ----- -2.527 1.451 0.163 RESID 5 (E): -2.215 -0.116 0.451 -0.379 -0.150 -1.139 RESID 6 (A): 8.973 -0.536 ----- -0.923 -2.750 0.372 RESID 8 (R): 3.004 -0.564 -0.179 -0.541 -3.345 0.447 RESID 9 (D): 0.769 ----- 1.240 -2.213 -0.646 -0.394 RESID 10 (G): 3.706 ----- -0.178 -0.210 ----- 1.262 RESID 11 (Q): -2.130 ----- 0.177 -1.648 -0.428 0.332 RESID 12 (A): -1.970 0.601 1.993 -0.566 -0.638 -0.506 RESID 13 (Y): 4.869 ----- 1.758 3.371 2.832 1.959 RESID 14 (V): -6.546 ----- -0.153 -0.852 -2.699 0.735 RESID 15 (R): 0.750 ----- -0.757 -2.001 2.395 -0.036 RESID 16 (K): 1.767 ----- 0.946 0.025 1.596 0.938 RESID 17 (D): 7.089 ----- 0.170 1.501 1.304 2.023 RESID 18 (G): -0.497 ----- -0.105 -0.046 ----- 1.060 RESID 19 (E): -0.615 0.430 1.676 0.052 0.007 0.045 RESID 20 (W): 0.186 -0.155 0.171 -1.281 0.020 0.742 RESID 21 (V): -0.298 0.486 0.020 -0.873 -1.093 1.343 RESID 22 (L): -0.435 -0.132 0.547 0.089 -0.382 0.002 RESID 23 (L): -1.930 ----- 0.362 -0.507 -0.943 0.173 RESID 24 (S): -0.827 0.571 0.023 -0.399 -0.853 0.369 RESID 25 (T): -2.235 -0.107 ----- -1.014 -0.118 -0.450 RESID 26 (F): -1.101 -0.301 -0.950 -1.793 0.523 -0.575 RESID 27 (L): -2.018 0.194 0.226 -1.208 -0.851 0.045 RESID 28 (G): 2.085 ----- 0.267 0.755 ----- 0.528 RESID 29 (S): -3.419 0.529 0.656 -2.554 1.637 -0.460 RESID 30 (S): -0.809 0.109 -0.144 -0.641 0.374 0.072 RESID 31 (G): 0.010 ----- 0.384 0.098 ----- 0.625 RESID 32 (N): 5.171 0.627 0.304 -1.011 2.144 0.126 RESID 33 (E): 4.270 0.367 ----- -1.599 0.042 0.934 RESID 34 (Q): 2.453 0.198 ----- -2.895 0.625 0.735 RESID 35 (E): 1.658 0.224 -2.022 -2.126 0.126 0.675 RESID 36 (L): 5.171 0.199 ----- -2.052 0.150 0.811 RESID 38 (E): 2.790 0.234 -2.033 -2.817 -0.397 0.479 RESID 39 (L): 2.140 0.262 ----- -1.681 -0.730 -0.306 RESID 40 (D): 1.304 0.268 ----- -2.106 ----- 0.238 RESID 41 (K): 1.083 0.146 ----- -1.089 ----- 0.057 RESID 42 (W): 1.228 0.149 -1.052 -1.801 0.014 0.302 RESID 43 (A): 0.583 0.040 -7.340 -0.429 -0.019 0.089 RESID 44 (S): -1.551 0.054 -0.210 -0.920 -0.470 0.531 RESID 45 (L): 1.810 0.166 ----- -0.250 -0.663 0.197 RESID 46 (W): -1.633 0.162 0.635 -2.519 -0.296 -0.559 RESID 47 (N): -0.680 -0.113 -0.977 -0.834 -0.645 -0.238 RESID 48 (W): -1.047 -0.154 ----- 0.181 0.362 -0.243 RESID 49 (F): -1.070 0.238 -1.208 -1.011 0.891 -0.047 RESID 50 (N): -0.208 0.555 -0.022 -1.671 -0.281 0.388 RESID 51 (I): 3.143 -0.399 0.128 -1.516 0.814 0.577 RESID 52 (T): 3.881 -0.058 -0.342 0.181 -0.886 0.339 RESID 53 (N): -1.792 0.034 -1.060 -1.594 0.023 -0.110 RESID 54 (W): 1.246 -0.044 ----- 0.420 0.972 0.637 RESID 55 (L): -4.289 0.095 -0.782 -1.393 0.073 0.216 RESID 56 (W): 0.590 0.126 -1.800 -1.314 -0.244 0.455 RESID 57 (Y): -3.016 0.012 -1.613 -1.640 -0.553 0.084 RESID 58 (I): -0.939 0.364 -1.125 -1.408 -0.409 -0.771 DATA CS_STAT_INFO N RMS: 2.851 ppm Count: 54 Average Difference: -0.531 +/- 2.827 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 44 Average Difference: -0.145 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.472 ppm Count: 42 Average Difference: 0.266 +/- 1.465 ppm DATA CS_STAT_INFO CA RMS: 1.467 ppm Count: 54 Average Difference: 0.962 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 48 Average Difference: 0.099 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 54 Average Difference: -0.287 +/- 0.606 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 119.216 1.254 RESID 2 (Y): C 176.535 176.535 175.597 0.938 RESID 2 (Y): CA 55.995 55.995 56.770 -0.775 RESID 2 (Y): CB 37.313 37.313 39.828 -2.515 RESID 2 (Y): H 7.951 7.951 7.735 0.216 RESID 3 (I): N 118.307 118.307 118.929 -0.622 RESID 3 (I): CA 58.968 58.968 61.468 -2.500 RESID 3 (I): CB 38.074 38.074 36.636 1.438 RESID 3 (I): H 8.381 8.381 8.209 0.172 RESID 5 (E): N 118.785 118.785 121.115 -2.330 RESID 5 (E): HA 4.255 4.255 4.369 -0.114 RESID 5 (E): C 176.267 176.267 175.820 0.447 RESID 5 (E): CA 55.959 55.959 56.330 -0.371 RESID 5 (E): CB 30.034 30.034 30.185 -0.151 RESID 5 (E): H 7.710 7.710 8.784 -1.074 RESID 6 (A): N 131.546 131.546 122.550 8.996 RESID 6 (A): HA 3.575 3.575 4.100 -0.525 RESID 6 (A): CA 50.959 50.959 51.860 -0.901 RESID 6 (A): CB 14.389 14.389 17.146 -2.757 RESID 6 (A): H 8.338 8.338 7.930 0.408 RESID 8 (R): N 126.915 126.915 123.393 3.522 RESID 8 (R): HA 4.070 4.070 4.601 -0.531 RESID 8 (R): C 175.110 175.110 175.091 0.019 RESID 8 (R): CA 54.699 54.699 55.306 -0.607 RESID 8 (R): CB 28.078 28.078 30.844 -2.766 RESID 8 (R): H 8.725 8.725 8.224 0.501 RESID 9 (D): N 123.653 123.653 122.963 0.690 RESID 9 (D): C 178.015 178.015 176.756 1.259 RESID 9 (D): CA 52.747 52.747 54.940 -2.193 RESID 9 (D): CB 40.844 40.844 41.487 -0.643 RESID 9 (D): H 8.432 8.432 8.821 -0.389 RESID 10 (G): N 111.908 111.908 108.247 3.661 RESID 10 (G): C 174.822 174.822 175.010 -0.188 RESID 10 (G): CA 45.244 45.244 45.440 -0.195 RESID 10 (G): H 9.727 9.727 8.432 1.295 RESID 11 (Q): N 118.395 118.395 120.591 -2.196 RESID 11 (Q): C 174.711 174.711 174.552 0.159 RESID 11 (Q): CA 53.398 53.398 55.090 -1.692 RESID 11 (Q): CB 30.306 30.306 30.745 -0.439 RESID 11 (Q): H 8.416 8.416 8.074 0.342 RESID 12 (A): N 121.020 121.020 123.613 -2.593 RESID 12 (A): HA 4.943 4.943 4.372 0.571 RESID 12 (A): C 177.990 177.990 176.280 1.710 RESID 12 (A): CA 50.511 50.511 51.085 -0.574 RESID 12 (A): CB 20.147 20.147 20.576 -0.429 RESID 12 (A): H 7.933 7.933 8.438 -0.505 RESID 13 (Y): N 121.755 121.755 117.588 4.167 RESID 13 (Y): C 175.519 175.519 173.871 1.648 RESID 13 (Y): CA 59.090 59.090 55.599 3.490 RESID 13 (Y): CB 43.180 43.180 40.428 2.752 RESID 13 (Y): H 9.575 9.575 7.638 1.937 RESID 14 (V): N 112.251 112.251 118.877 -6.626 RESID 14 (V): C 174.074 174.074 174.351 -0.277 RESID 14 (V): CA 59.090 59.090 59.747 -0.657 RESID 14 (V): CB 32.750 32.750 35.471 -2.721 RESID 14 (V): H 9.659 9.659 8.902 0.757 RESID 15 (R): N 124.657 124.657 124.066 0.591 RESID 15 (R): C 174.948 174.948 175.751 -0.803 RESID 15 (R): CA 53.520 53.520 55.466 -1.946 RESID 15 (R): CB 32.533 32.533 30.082 2.451 RESID 15 (R): H 8.503 8.503 8.551 -0.048 RESID 16 (K): N 128.240 128.240 126.627 1.613 RESID 16 (K): C 175.974 175.974 175.027 0.947 RESID 16 (K): CA 55.776 55.776 55.813 -0.037 RESID 16 (K): CB 36.553 36.553 34.848 1.705 RESID 16 (K): H 9.052 9.052 8.106 0.946 RESID 17 (D): N 130.562 130.562 123.592 6.970 RESID 17 (D): C 175.822 175.822 175.666 0.156 RESID 17 (D): CA 56.447 56.447 54.891 1.556 RESID 17 (D): CB 40.192 40.192 38.918 1.274 RESID 17 (D): H 10.886 10.886 8.861 2.026 RESID 18 (G): N 104.754 104.754 105.270 -0.516 RESID 18 (G): C 173.104 173.104 173.180 -0.076 RESID 18 (G): CA 45.244 45.244 45.256 -0.012 RESID 18 (G): H 9.353 9.353 8.294 1.059 RESID 19 (E): N 117.501 117.501 118.108 -0.607 RESID 19 (E): HA 4.648 4.648 4.118 0.530 RESID 19 (E): C 176.166 176.166 174.465 1.701 RESID 19 (E): CA 53.865 53.865 53.747 0.118 RESID 19 (E): CB 33.130 33.130 33.052 0.078 RESID 19 (E): H 7.813 7.813 7.679 0.134 RESID 20 (W): N 122.768 122.768 122.749 0.019 RESID 20 (W): HA 4.667 4.667 4.817 -0.150 RESID 20 (W): C 176.302 176.302 176.001 0.301 RESID 20 (W): CA 55.878 55.878 56.982 -1.104 RESID 20 (W): CB 29.545 29.545 29.392 0.153 RESID 20 (W): H 9.094 9.094 8.198 0.896 RESID 21 (V): N 123.071 123.071 123.618 -0.547 RESID 21 (V): HA 4.985 4.985 4.497 0.488 RESID 21 (V): C 175.640 175.640 175.591 0.049 RESID 21 (V): CA 59.537 59.537 60.448 -0.911 RESID 21 (V): CB 34.651 34.651 35.832 -1.181 RESID 21 (V): H 9.868 9.868 8.506 1.362 RESID 22 (L): N 127.193 127.193 127.555 -0.362 RESID 22 (L): HA 4.422 4.422 4.516 -0.094 RESID 22 (L): C 179.268 179.268 178.744 0.524 RESID 22 (L): CA 55.634 55.634 55.606 0.028 RESID 22 (L): CB 41.279 41.279 41.621 -0.342 RESID 22 (L): H 8.812 8.812 8.809 0.003 RESID 23 (L): N 126.386 126.386 128.256 -1.870 RESID 23 (L): C 178.844 178.844 178.434 0.410 RESID 23 (L): CA 57.403 57.403 57.907 -0.504 RESID 23 (L): CB 41.061 41.061 42.017 -0.956 RESID 23 (L): H 8.562 8.562 8.306 0.256 RESID 24 (S): N 113.100 113.100 114.097 -0.997 RESID 24 (S): HA 4.621 4.621 4.078 0.543 RESID 24 (S): C 176.676 176.676 176.443 0.233 RESID 24 (S): CA 60.960 60.960 61.293 -0.333 RESID 24 (S): CB 61.650 61.650 62.479 -0.829 RESID 24 (S): H 9.098 9.098 8.756 0.342 RESID 25 (T): N 116.715 116.715 118.901 -2.186 RESID 25 (T): HA 3.915 3.915 4.062 -0.147 RESID 25 (T): CA 64.599 64.599 65.566 -0.967 RESID 25 (T): CB 68.657 68.657 68.859 -0.202 RESID 25 (T): H 7.238 7.238 7.741 -0.503 RESID 26 (F): N 118.488 118.488 119.254 -0.766 RESID 26 (F): HA 4.110 4.110 4.498 -0.388 RESID 26 (F): C 176.181 176.181 176.942 -0.761 RESID 26 (F): CA 58.627 58.627 60.149 -1.522 RESID 26 (F): CB 39.793 39.793 39.552 0.241 RESID 26 (F): H 7.945 7.945 8.619 -0.674 RESID 27 (L): N 118.525 118.525 120.885 -2.360 RESID 27 (L): HA 4.523 4.523 4.336 0.187 RESID 27 (L): C 177.752 177.752 177.422 0.330 RESID 27 (L): CA 54.679 54.679 55.628 -0.949 RESID 27 (L): CB 41.333 41.333 42.688 -1.355 RESID 27 (L): H 7.290 7.290 7.273 0.017 RESID 28 (G): N 108.823 108.823 106.647 2.176 RESID 28 (G): C 174.630 174.630 173.852 0.778 RESID 28 (G): CA 45.374 45.374 44.830 0.544 RESID 28 (G): H 8.242 8.242 7.765 0.477 RESID 29 (S): N 116.210 116.210 118.281 -2.071 RESID 29 (S): HA 4.626 4.626 4.088 0.538 RESID 29 (S): C 175.312 175.312 174.383 0.929 RESID 29 (S): CA 57.992 57.992 60.229 -2.237 RESID 29 (S): CB 63.605 63.605 61.879 1.726 RESID 29 (S): H 8.310 8.310 8.615 -0.305 RESID 30 (S): N 118.892 118.892 118.301 0.591 RESID 30 (S): HA 4.597 4.597 4.518 0.079 RESID 30 (S): C 175.479 175.479 176.025 -0.546 RESID 30 (S): CA 58.582 58.582 59.016 -0.434 RESID 30 (S): CB 63.605 63.605 63.279 0.327 RESID 30 (S): H 8.593 8.593 8.566 0.027 RESID 31 (G): N 111.354 111.354 110.654 0.700 RESID 31 (G): C 174.428 174.428 174.145 0.283 RESID 31 (G): CA 45.456 45.456 45.524 -0.068 RESID 31 (G): H 8.584 8.584 7.578 1.006 RESID 32 (N): N 119.486 119.486 112.651 6.835 RESID 32 (N): HA 4.817 4.817 4.182 0.635 RESID 32 (N): C 175.928 175.928 176.245 -0.317 RESID 32 (N): CA 53.215 53.215 54.102 -0.887 RESID 32 (N): CB 38.780 38.780 36.315 2.466 RESID 32 (N): H 8.393 8.393 8.239 0.154 RESID 33 (E): N 122.031 122.031 117.834 4.197 RESID 33 (E): HA 4.271 4.271 3.902 0.369 RESID 33 (E): CA 57.426 57.426 58.887 -1.461 RESID 33 (E): CB 29.328 29.328 29.100 0.228 RESID 33 (E): H 8.711 8.711 7.823 0.888 RESID 34 (Q): N 120.866 120.866 118.562 2.304 RESID 34 (Q): HA 4.271 4.271 4.080 0.191 RESID 34 (Q): CA 56.226 56.226 58.925 -2.699 RESID 34 (Q): CB 28.839 28.839 28.180 0.659 RESID 34 (Q): H 8.438 8.438 7.687 0.751 RESID 35 (E): N 122.323 122.323 120.587 1.736 RESID 35 (E): HA 4.319 4.319 4.167 0.152 RESID 35 (E): C 177.176 177.176 179.460 -2.284 RESID 35 (E): CA 56.996 56.996 58.793 -1.797 RESID 35 (E): CB 29.545 29.545 29.409 0.136 RESID 35 (E): H 8.424 8.424 7.835 0.589 RESID 36 (L): N 122.904 122.904 118.416 4.488 RESID 36 (L): HA 4.319 4.319 4.139 0.180 RESID 36 (L): CA 55.898 55.898 57.446 -1.548 RESID 36 (L): CB 41.496 41.496 41.822 -0.326 RESID 36 (L): H 8.342 8.342 7.562 0.780 RESID 38 (E): N 121.931 121.931 120.324 1.607 RESID 38 (E): HA 4.396 4.396 4.234 0.162 RESID 38 (E): C 177.318 177.318 179.319 -2.001 RESID 38 (E): CA 56.366 56.366 59.299 -2.933 RESID 38 (E): CB 29.328 29.328 29.756 -0.428 RESID 38 (E): H 8.342 8.342 8.060 0.282 RESID 39 (L): N 123.317 123.317 121.586 1.731 RESID 39 (L): HA 4.348 4.348 4.097 0.251 RESID 39 (L): CA 56.833 56.833 58.576 -1.743 RESID 39 (L): CB 41.387 41.387 41.884 -0.497 RESID 39 (L): H 8.342 8.342 7.906 0.436 RESID 40 (D): N 119.726 119.726 118.004 1.722 RESID 40 (D): HA 4.571 4.571 4.298 0.273 RESID 40 (D): CA 55.589 55.589 57.571 -1.982 RESID 40 (D): H 8.530 8.530 8.563 -0.033 RESID 41 (K): N 121.200 121.200 120.252 0.948 RESID 41 (K): HA 4.164 4.164 4.022 0.142 RESID 41 (K): CA 58.220 58.220 59.329 -1.109 RESID 41 (K): H 8.145 8.145 8.089 0.056 RESID 42 (W): N 120.615 120.615 119.478 1.137 RESID 42 (W): HA 4.597 4.597 4.435 0.162 RESID 42 (W): C 177.641 177.641 178.710 -1.069 RESID 42 (W): CA 58.561 58.561 60.405 -1.844 RESID 42 (W): CB 28.839 28.839 28.880 -0.041 RESID 42 (W): H 8.025 8.025 7.763 0.262 RESID 43 (A): N 122.056 122.056 121.402 0.654 RESID 43 (A): HA 4.140 4.140 4.095 0.045 RESID 43 (A): C 172.776 172.776 180.097 -7.321 RESID 43 (A): CA 54.864 54.864 55.287 -0.423 RESID 43 (A): CB 17.974 17.974 18.005 -0.031 RESID 43 (A): H 8.199 8.199 8.123 0.076 RESID 44 (S): N 113.378 113.378 114.905 -1.527 RESID 44 (S): HA 4.376 4.376 4.328 0.048 RESID 44 (S): C 176.767 176.767 176.968 -0.201 RESID 44 (S): CA 60.980 60.980 61.825 -0.845 RESID 44 (S): CB 62.410 62.410 62.842 -0.432 RESID 44 (S): H 8.210 8.210 7.677 0.533 RESID 45 (L): N 123.425 123.425 121.513 1.912 RESID 45 (L): HA 4.194 4.194 4.028 0.166 RESID 45 (L): CA 57.606 57.606 57.861 -0.255 RESID 45 (L): CB 41.170 41.170 41.815 -0.645 RESID 45 (L): H 7.906 7.906 7.657 0.249 RESID 46 (W): N 118.572 118.572 120.142 -1.570 RESID 46 (W): HA 4.655 4.655 4.501 0.154 RESID 46 (W): C 177.838 177.838 177.185 0.653 RESID 46 (W): CA 58.907 58.907 61.382 -2.475 RESID 46 (W): CB 29.219 29.219 29.558 -0.339 RESID 46 (W): H 8.043 8.043 8.541 -0.498 RESID 47 (N): N 116.564 116.564 117.285 -0.721 RESID 47 (N): HA 4.626 4.626 4.738 -0.112 RESID 47 (N): C 176.904 176.904 177.909 -1.005 RESID 47 (N): CA 55.045 55.045 55.897 -0.852 RESID 47 (N): CB 38.563 38.563 39.195 -0.632 RESID 47 (N): H 8.174 8.174 8.435 -0.261 RESID 48 (W): N 121.421 121.421 122.440 -1.019 RESID 48 (W): HA 4.367 4.367 4.517 -0.150 RESID 48 (W): CA 59.517 59.517 59.397 0.120 RESID 48 (W): CB 28.893 28.893 28.385 0.508 RESID 48 (W): H 8.145 8.145 8.435 -0.290 RESID 49 (F): N 118.299 118.299 119.087 -0.788 RESID 49 (F): HA 4.252 4.252 4.005 0.246 RESID 49 (F): C 175.565 175.565 176.776 -1.211 RESID 49 (F): CA 58.887 58.887 59.815 -0.928 RESID 49 (F): CB 38.671 38.671 37.838 0.833 RESID 49 (F): H 8.036 8.036 8.061 -0.025 RESID 50 (N): N 118.836 118.836 118.935 -0.099 RESID 50 (N): HA 4.626 4.626 4.045 0.581 RESID 50 (N): C 176.439 176.439 176.483 -0.044 RESID 50 (N): CA 53.215 53.215 54.992 -1.777 RESID 50 (N): CB 38.128 38.128 38.370 -0.242 RESID 50 (N): H 7.795 7.795 7.364 0.431 RESID 51 (I): N 120.218 120.218 116.885 3.333 RESID 51 (I): HA 3.791 3.791 4.176 -0.385 RESID 51 (I): C 177.202 177.202 177.018 0.184 RESID 51 (I): CA 63.102 63.102 64.513 -1.411 RESID 51 (I): CB 37.367 37.367 36.564 0.803 RESID 51 (I): H 8.147 8.147 7.468 0.679 RESID 52 (T): N 115.352 115.352 111.394 3.958 RESID 52 (T): HA 4.031 4.031 4.118 -0.087 RESID 52 (T): C 176.095 176.095 176.459 -0.364 RESID 52 (T): CA 65.148 65.148 64.797 0.351 RESID 52 (T): CB 68.277 68.277 69.262 -0.985 RESID 52 (T): H 8.009 8.009 7.659 0.350 RESID 53 (N): N 119.874 119.874 121.651 -1.777 RESID 53 (N): HA 4.636 4.636 4.590 0.046 RESID 53 (N): C 176.530 176.530 177.620 -1.090 RESID 53 (N): CA 54.457 54.457 56.055 -1.598 RESID 53 (N): CB 37.802 37.802 37.782 0.020 RESID 53 (N): H 7.972 7.972 8.163 -0.191 RESID 54 (W): N 120.192 120.192 118.927 1.265 RESID 54 (W): HA 4.655 4.655 4.707 -0.052 RESID 54 (W): CA 58.643 58.643 58.182 0.461 RESID 54 (W): CB 29.165 29.165 28.180 0.986 RESID 54 (W): H 7.897 7.897 7.243 0.654 RESID 55 (L): N 118.354 118.354 122.599 -4.245 RESID 55 (L): HA 4.088 4.088 4.020 0.068 RESID 55 (L): C 177.975 177.975 178.785 -0.810 RESID 55 (L): CA 56.470 56.470 57.826 -1.356 RESID 55 (L): CB 40.898 40.898 40.854 0.044 RESID 55 (L): H 7.931 7.931 7.776 0.155 RESID 56 (W): N 118.335 118.335 117.730 0.605 RESID 56 (W): HA 4.367 4.367 4.247 0.120 RESID 56 (W): C 176.863 176.863 178.638 -1.775 RESID 56 (W): CA 59.070 59.070 60.336 -1.266 RESID 56 (W): CB 28.839 28.839 29.099 -0.260 RESID 56 (W): H 7.665 7.665 7.196 0.469 RESID 57 (Y): N 116.808 116.808 119.595 -2.787 RESID 57 (Y): HA 4.172 4.172 4.171 0.001 RESID 57 (Y): C 176.085 176.085 177.732 -1.647 RESID 57 (Y): CA 59.865 59.865 61.484 -1.619 RESID 57 (Y): CB 38.563 38.563 39.124 -0.561 RESID 57 (Y): H 7.578 7.578 7.492 0.086 RESID 58 (I): N 115.526 115.526 116.473 -0.947 RESID 58 (I): HA 4.265 4.265 3.876 0.389 RESID 58 (I): C 174.782 174.782 175.878 -1.096 RESID 58 (I): CA 60.940 60.940 62.338 -1.398 RESID 58 (I): CB 38.182 38.182 38.579 -0.397 RESID 58 (I): H 7.586 7.586 8.387 -0.801 N HA C CA CB H RESID 3 (I): -0.622 ----- ----- -2.500 1.438 0.172 RESID 5 (E): -2.330 -0.114 0.447 -0.371 -0.151 -1.074 RESID 6 (A): 8.996 -0.525 ----- -0.901 -2.757 0.408 RESID 8 (R): 3.522 -0.531 0.019 -0.607 -2.766 0.501 RESID 9 (D): 0.690 ----- 1.259 -2.193 -0.643 -0.389 RESID 10 (G): 3.661 ----- -0.188 -0.195 ----- 1.295 RESID 11 (Q): -2.196 ----- 0.159 -1.692 -0.439 0.342 RESID 12 (A): -2.593 0.571 1.710 -0.574 -0.429 -0.505 RESID 13 (Y): 4.167 ----- 1.648 3.490 2.752 1.937 RESID 14 (V): -6.626 ----- -0.277 -0.657 -2.721 0.757 RESID 15 (R): 0.591 ----- -0.803 -1.946 2.451 -0.048 RESID 16 (K): 1.613 ----- 0.947 -0.037 1.705 0.946 RESID 17 (D): 6.970 ----- 0.156 1.556 1.274 2.026 RESID 18 (G): -0.516 ----- -0.076 -0.012 ----- 1.059 RESID 19 (E): -0.607 0.530 1.701 0.118 0.078 0.134 RESID 20 (W): 0.019 -0.150 0.301 -1.104 0.153 0.896 RESID 21 (V): -0.547 0.488 0.049 -0.911 -1.181 1.362 RESID 22 (L): -0.362 -0.094 0.524 0.028 -0.342 0.003 RESID 23 (L): -1.870 ----- 0.410 -0.504 -0.956 0.256 RESID 24 (S): -0.997 0.543 0.233 -0.333 -0.829 0.342 RESID 25 (T): -2.186 -0.147 ----- -0.967 -0.202 -0.503 RESID 26 (F): -0.766 -0.388 -0.761 -1.522 0.241 -0.674 RESID 27 (L): -2.360 0.187 0.330 -0.949 -1.355 0.017 RESID 28 (G): 2.176 ----- 0.778 0.544 ----- 0.477 RESID 29 (S): -2.071 0.538 0.929 -2.237 1.726 -0.305 RESID 30 (S): 0.591 0.079 -0.546 -0.434 0.327 0.027 RESID 31 (G): 0.700 ----- 0.283 -0.068 ----- 1.006 RESID 32 (N): 6.835 0.635 -0.317 -0.887 2.466 0.154 RESID 33 (E): 4.197 0.369 ----- -1.461 0.228 0.888 RESID 34 (Q): 2.304 0.191 ----- -2.699 0.659 0.751 RESID 35 (E): 1.736 0.152 -2.284 -1.797 0.136 0.589 RESID 36 (L): 4.488 0.180 ----- -1.548 -0.326 0.780 RESID 38 (E): 1.607 0.162 -2.001 -2.933 -0.428 0.282 RESID 39 (L): 1.731 0.251 ----- -1.743 -0.497 0.436 RESID 40 (D): 1.722 0.273 ----- -1.982 ----- -0.033 RESID 41 (K): 0.948 0.142 ----- -1.109 ----- 0.056 RESID 42 (W): 1.137 0.162 -1.069 -1.844 -0.041 0.262 RESID 43 (A): 0.654 0.045 -7.321 -0.423 -0.031 0.076 RESID 44 (S): -1.527 0.048 -0.201 -0.845 -0.432 0.533 RESID 45 (L): 1.912 0.166 ----- -0.255 -0.645 0.249 RESID 46 (W): -1.570 0.154 0.653 -2.475 -0.339 -0.498 RESID 47 (N): -0.721 -0.112 -1.005 -0.852 -0.632 -0.261 RESID 48 (W): -1.019 -0.150 ----- 0.120 0.508 -0.290 RESID 49 (F): -0.788 0.246 -1.211 -0.928 0.833 -0.025 RESID 50 (N): -0.099 0.581 -0.044 -1.777 -0.242 0.431 RESID 51 (I): 3.333 -0.385 0.184 -1.411 0.803 0.679 RESID 52 (T): 3.958 -0.087 -0.364 0.351 -0.985 0.350 RESID 53 (N): -1.777 0.046 -1.090 -1.598 0.020 -0.191 RESID 54 (W): 1.265 -0.052 ----- 0.461 0.986 0.654 RESID 55 (L): -4.245 0.068 -0.810 -1.356 0.044 0.155 RESID 56 (W): 0.605 0.120 -1.775 -1.266 -0.260 0.469 RESID 57 (Y): -2.787 0.001 -1.647 -1.619 -0.561 0.086 RESID 58 (I): -0.947 0.389 -1.096 -1.398 -0.397 -0.801 DATA CS_STAT_INFO N RMS: 2.850 ppm Count: 54 Average Difference: -0.579 +/- 2.816 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 44 Average Difference: -0.142 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.481 ppm Count: 42 Average Difference: 0.267 +/- 1.474 ppm DATA CS_STAT_INFO CA RMS: 1.413 ppm Count: 54 Average Difference: 0.908 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 48 Average Difference: 0.089 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 54 Average Difference: -0.305 +/- 0.610 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 122.200 -1.730 RESID 2 (Y): C 176.535 176.535 176.172 0.363 RESID 2 (Y): CA 55.995 55.995 57.079 -1.084 RESID 2 (Y): CB 37.313 37.313 39.366 -2.053 RESID 2 (Y): H 7.951 7.951 7.844 0.107 RESID 3 (I): N 118.307 118.307 123.247 -4.940 RESID 3 (I): CA 58.968 58.968 61.732 -2.764 RESID 3 (I): CB 38.074 38.074 36.284 1.790 RESID 3 (I): H 8.381 8.381 8.352 0.029 RESID 5 (E): N 118.785 118.785 121.872 -3.087 RESID 5 (E): HA 4.255 4.255 4.337 -0.082 RESID 5 (E): C 176.267 176.267 175.929 0.338 RESID 5 (E): CA 55.959 55.959 56.286 -0.327 RESID 5 (E): CB 30.034 30.034 30.338 -0.304 RESID 5 (E): H 7.710 7.710 8.855 -1.145 RESID 6 (A): N 131.546 131.546 120.963 10.583 RESID 6 (A): HA 3.575 3.575 4.093 -0.518 RESID 6 (A): CA 50.959 50.959 51.826 -0.867 RESID 6 (A): CB 14.389 14.389 16.749 -2.360 RESID 6 (A): H 8.338 8.338 7.970 0.368 RESID 8 (R): N 126.915 126.915 124.399 2.516 RESID 8 (R): HA 4.070 4.070 4.582 -0.512 RESID 8 (R): C 175.110 175.110 174.929 0.181 RESID 8 (R): CA 54.699 54.699 55.489 -0.790 RESID 8 (R): CB 28.078 28.078 30.349 -2.271 RESID 8 (R): H 8.725 8.725 8.373 0.352 RESID 9 (D): N 123.653 123.653 124.401 -0.748 RESID 9 (D): C 178.015 178.015 177.150 0.865 RESID 9 (D): CA 52.747 52.747 54.513 -1.766 RESID 9 (D): CB 40.844 40.844 41.584 -0.740 RESID 9 (D): H 8.432 8.432 8.720 -0.288 RESID 10 (G): N 111.908 111.908 108.155 3.753 RESID 10 (G): C 174.822 174.822 174.720 0.102 RESID 10 (G): CA 45.244 45.244 45.520 -0.276 RESID 10 (G): H 9.727 9.727 8.416 1.311 RESID 11 (Q): N 118.395 118.395 119.478 -1.083 RESID 11 (Q): C 174.711 174.711 174.778 -0.067 RESID 11 (Q): CA 53.398 53.398 54.934 -1.536 RESID 11 (Q): CB 30.306 30.306 30.000 0.306 RESID 11 (Q): H 8.416 8.416 8.025 0.391 RESID 12 (A): N 121.020 121.020 125.055 -4.035 RESID 12 (A): HA 4.943 4.943 4.451 0.492 RESID 12 (A): C 177.990 177.990 175.981 2.009 RESID 12 (A): CA 50.511 50.511 51.378 -0.867 RESID 12 (A): CB 20.147 20.147 20.142 0.005 RESID 12 (A): H 7.933 7.933 8.378 -0.445 RESID 13 (Y): N 121.755 121.755 118.044 3.711 RESID 13 (Y): C 175.519 175.519 173.556 1.963 RESID 13 (Y): CA 59.090 59.090 55.672 3.418 RESID 13 (Y): CB 43.180 43.180 40.719 2.461 RESID 13 (Y): H 9.575 9.575 7.518 2.057 RESID 14 (V): N 112.251 112.251 119.533 -7.282 RESID 14 (V): C 174.074 174.074 174.366 -0.292 RESID 14 (V): CA 59.090 59.090 59.230 -0.140 RESID 14 (V): CB 32.750 32.750 35.502 -2.752 RESID 14 (V): H 9.659 9.659 9.255 0.404 RESID 15 (R): N 124.657 124.657 122.607 2.050 RESID 15 (R): C 174.948 174.948 175.812 -0.864 RESID 15 (R): CA 53.520 53.520 55.037 -1.517 RESID 15 (R): CB 32.533 32.533 30.852 1.681 RESID 15 (R): H 8.503 8.503 8.511 -0.008 RESID 16 (K): N 128.240 128.240 125.617 2.623 RESID 16 (K): C 175.974 175.974 175.338 0.636 RESID 16 (K): CA 55.776 55.776 55.732 0.044 RESID 16 (K): CB 36.553 36.553 34.551 2.002 RESID 16 (K): H 9.052 9.052 8.125 0.927 RESID 17 (D): N 130.562 130.562 124.872 5.690 RESID 17 (D): C 175.822 175.822 175.386 0.436 RESID 17 (D): CA 56.447 56.447 55.296 1.151 RESID 17 (D): CB 40.192 40.192 40.113 0.079 RESID 17 (D): H 10.886 10.886 8.833 2.053 RESID 18 (G): N 104.754 104.754 104.109 0.645 RESID 18 (G): C 173.104 173.104 173.580 -0.476 RESID 18 (G): CA 45.244 45.244 45.239 0.005 RESID 18 (G): H 9.353 9.353 8.207 1.146 RESID 19 (E): N 117.501 117.501 118.679 -1.178 RESID 19 (E): HA 4.648 4.648 4.321 0.327 RESID 19 (E): C 176.166 176.166 175.171 0.995 RESID 19 (E): CA 53.865 53.865 54.700 -0.835 RESID 19 (E): CB 33.130 33.130 33.595 -0.465 RESID 19 (E): H 7.813 7.813 7.665 0.148 RESID 20 (W): N 122.768 122.768 121.688 1.080 RESID 20 (W): HA 4.667 4.667 4.823 -0.156 RESID 20 (W): C 176.302 176.302 176.512 -0.210 RESID 20 (W): CA 55.878 55.878 56.912 -1.034 RESID 20 (W): CB 29.545 29.545 28.851 0.694 RESID 20 (W): H 9.094 9.094 8.280 0.814 RESID 21 (V): N 123.071 123.071 123.881 -0.810 RESID 21 (V): HA 4.985 4.985 4.473 0.512 RESID 21 (V): C 175.640 175.640 175.360 0.280 RESID 21 (V): CA 59.537 59.537 60.504 -0.967 RESID 21 (V): CB 34.651 34.651 35.648 -0.997 RESID 21 (V): H 9.868 9.868 8.753 1.115 RESID 22 (L): N 127.193 127.193 128.422 -1.229 RESID 22 (L): HA 4.422 4.422 4.531 -0.109 RESID 22 (L): C 179.268 179.268 178.527 0.741 RESID 22 (L): CA 55.634 55.634 56.189 -0.555 RESID 22 (L): CB 41.279 41.279 41.957 -0.678 RESID 22 (L): H 8.812 8.812 8.826 -0.014 RESID 23 (L): N 126.386 126.386 128.636 -2.250 RESID 23 (L): C 178.844 178.844 178.216 0.628 RESID 23 (L): CA 57.403 57.403 58.018 -0.615 RESID 23 (L): CB 41.061 41.061 42.131 -1.070 RESID 23 (L): H 8.562 8.562 8.171 0.391 RESID 24 (S): N 113.100 113.100 113.173 -0.073 RESID 24 (S): HA 4.621 4.621 4.199 0.422 RESID 24 (S): C 176.676 176.676 176.434 0.242 RESID 24 (S): CA 60.960 60.960 61.254 -0.294 RESID 24 (S): CB 61.650 61.650 62.658 -1.008 RESID 24 (S): H 9.098 9.098 8.666 0.432 RESID 25 (T): N 116.715 116.715 118.663 -1.948 RESID 25 (T): HA 3.915 3.915 4.152 -0.237 RESID 25 (T): CA 64.599 64.599 65.378 -0.779 RESID 25 (T): CB 68.657 68.657 68.887 -0.230 RESID 25 (T): H 7.238 7.238 7.715 -0.477 RESID 26 (F): N 118.488 118.488 119.770 -1.282 RESID 26 (F): HA 4.110 4.110 4.544 -0.434 RESID 26 (F): C 176.181 176.181 175.998 0.183 RESID 26 (F): CA 58.627 58.627 59.107 -0.480 RESID 26 (F): CB 39.793 39.793 39.914 -0.121 RESID 26 (F): H 7.945 7.945 7.591 0.354 RESID 27 (L): N 118.525 118.525 120.241 -1.716 RESID 27 (L): HA 4.523 4.523 4.220 0.303 RESID 27 (L): C 177.752 177.752 177.379 0.373 RESID 27 (L): CA 54.679 54.679 55.389 -0.710 RESID 27 (L): CB 41.333 41.333 42.869 -1.536 RESID 27 (L): H 7.290 7.290 7.492 -0.202 RESID 28 (G): N 108.823 108.823 107.707 1.116 RESID 28 (G): C 174.630 174.630 173.218 1.412 RESID 28 (G): CA 45.374 45.374 44.785 0.589 RESID 28 (G): H 8.242 8.242 7.914 0.328 RESID 29 (S): N 116.210 116.210 118.717 -2.507 RESID 29 (S): HA 4.626 4.626 4.109 0.517 RESID 29 (S): C 175.312 175.312 174.818 0.494 RESID 29 (S): CA 57.992 57.992 58.675 -0.683 RESID 29 (S): CB 63.605 63.605 63.267 0.338 RESID 29 (S): H 8.310 8.310 8.537 -0.227 RESID 30 (S): N 118.892 118.892 118.404 0.488 RESID 30 (S): HA 4.597 4.597 4.147 0.450 RESID 30 (S): C 175.479 175.479 174.771 0.708 RESID 30 (S): CA 58.582 58.582 60.080 -1.498 RESID 30 (S): CB 63.605 63.605 62.260 1.345 RESID 30 (S): H 8.593 8.593 8.929 -0.336 RESID 31 (G): N 111.354 111.354 108.104 3.250 RESID 31 (G): C 174.428 174.428 174.135 0.293 RESID 31 (G): CA 45.456 45.456 44.703 0.753 RESID 31 (G): H 8.584 8.584 8.109 0.475 RESID 32 (N): N 119.486 119.486 115.333 4.153 RESID 32 (N): HA 4.817 4.817 4.435 0.382 RESID 32 (N): C 175.928 175.928 176.047 -0.119 RESID 32 (N): CA 53.215 53.215 53.998 -0.783 RESID 32 (N): CB 38.780 38.780 38.309 0.471 RESID 32 (N): H 8.393 8.393 8.578 -0.185 RESID 33 (E): N 122.031 122.031 118.822 3.209 RESID 33 (E): HA 4.271 4.271 3.945 0.326 RESID 33 (E): CA 57.426 57.426 58.718 -1.292 RESID 33 (E): CB 29.328 29.328 29.574 -0.246 RESID 33 (E): H 8.711 8.711 7.921 0.790 RESID 34 (Q): N 120.866 120.866 118.447 2.419 RESID 34 (Q): HA 4.271 4.271 4.071 0.200 RESID 34 (Q): CA 56.226 56.226 59.031 -2.805 RESID 34 (Q): CB 28.839 28.839 27.702 1.137 RESID 34 (Q): H 8.438 8.438 8.526 -0.088 RESID 35 (E): N 122.323 122.323 120.951 1.372 RESID 35 (E): HA 4.319 4.319 4.121 0.198 RESID 35 (E): C 177.176 177.176 178.898 -1.722 RESID 35 (E): CA 56.996 56.996 59.160 -2.164 RESID 35 (E): CB 29.545 29.545 29.495 0.050 RESID 35 (E): H 8.424 8.424 8.069 0.355 RESID 36 (L): N 122.904 122.904 117.788 5.116 RESID 36 (L): HA 4.319 4.319 4.137 0.182 RESID 36 (L): CA 55.898 55.898 58.041 -2.143 RESID 36 (L): CB 41.496 41.496 41.145 0.351 RESID 36 (L): H 8.342 8.342 7.641 0.701 RESID 38 (E): N 121.931 121.931 118.998 2.933 RESID 38 (E): HA 4.396 4.396 4.152 0.244 RESID 38 (E): C 177.318 177.318 179.634 -2.316 RESID 38 (E): CA 56.366 56.366 59.152 -2.786 RESID 38 (E): CB 29.328 29.328 29.901 -0.573 RESID 38 (E): H 8.342 8.342 7.732 0.610 RESID 39 (L): N 123.317 123.317 121.207 2.110 RESID 39 (L): HA 4.348 4.348 4.104 0.244 RESID 39 (L): CA 56.833 56.833 58.459 -1.626 RESID 39 (L): CB 41.387 41.387 41.536 -0.149 RESID 39 (L): H 8.342 8.342 8.587 -0.245 RESID 40 (D): N 119.726 119.726 117.552 2.174 RESID 40 (D): HA 4.571 4.571 4.339 0.232 RESID 40 (D): CA 55.589 55.589 57.410 -1.821 RESID 40 (D): H 8.530 8.530 8.473 0.057 RESID 41 (K): N 121.200 121.200 119.440 1.760 RESID 41 (K): HA 4.164 4.164 4.107 0.057 RESID 41 (K): CA 58.220 58.220 58.714 -0.493 RESID 41 (K): H 8.145 8.145 8.024 0.121 RESID 42 (W): N 120.615 120.615 119.287 1.328 RESID 42 (W): HA 4.597 4.597 4.328 0.269 RESID 42 (W): C 177.641 177.641 178.484 -0.843 RESID 42 (W): CA 58.561 58.561 60.937 -2.376 RESID 42 (W): CB 28.839 28.839 28.259 0.580 RESID 42 (W): H 8.025 8.025 7.664 0.361 RESID 43 (A): N 122.056 122.056 121.252 0.804 RESID 43 (A): HA 4.140 4.140 3.995 0.145 RESID 43 (A): C 172.776 172.776 179.435 -6.659 RESID 43 (A): CA 54.864 54.864 55.261 -0.397 RESID 43 (A): CB 17.974 17.974 17.968 0.006 RESID 43 (A): H 8.199 8.199 7.816 0.383 RESID 44 (S): N 113.378 113.378 114.926 -1.548 RESID 44 (S): HA 4.376 4.376 4.109 0.267 RESID 44 (S): C 176.767 176.767 176.496 0.271 RESID 44 (S): CA 60.980 60.980 61.737 -0.757 RESID 44 (S): CB 62.410 62.410 62.785 -0.375 RESID 44 (S): H 8.210 8.210 7.605 0.605 RESID 45 (L): N 123.425 123.425 122.111 1.314 RESID 45 (L): HA 4.194 4.194 2.668 1.526 RESID 45 (L): CA 57.606 57.606 57.125 0.481 RESID 45 (L): CB 41.170 41.170 41.514 -0.344 RESID 45 (L): H 7.906 7.906 7.067 0.839 RESID 46 (W): N 118.572 118.572 120.796 -2.224 RESID 46 (W): HA 4.655 4.655 4.286 0.369 RESID 46 (W): C 177.838 177.838 177.200 0.638 RESID 46 (W): CA 58.907 58.907 61.044 -2.137 RESID 46 (W): CB 29.219 29.219 29.834 -0.615 RESID 46 (W): H 8.043 8.043 8.148 -0.105 RESID 47 (N): N 116.564 116.564 116.578 -0.014 RESID 47 (N): HA 4.626 4.626 4.633 -0.007 RESID 47 (N): C 176.904 176.904 177.865 -0.961 RESID 47 (N): CA 55.045 55.045 55.566 -0.521 RESID 47 (N): CB 38.563 38.563 37.637 0.926 RESID 47 (N): H 8.174 8.174 8.640 -0.466 RESID 48 (W): N 121.421 121.421 120.926 0.495 RESID 48 (W): HA 4.367 4.367 4.607 -0.240 RESID 48 (W): CA 59.517 59.517 58.376 1.141 RESID 48 (W): CB 28.893 28.893 28.140 0.753 RESID 48 (W): H 8.145 8.145 7.209 0.936 RESID 49 (F): N 118.299 118.299 119.779 -1.480 RESID 49 (F): HA 4.252 4.252 4.246 0.006 RESID 49 (F): C 175.565 175.565 176.870 -1.305 RESID 49 (F): CA 58.887 58.887 60.215 -1.328 RESID 49 (F): CB 38.671 38.671 37.391 1.280 RESID 49 (F): H 8.036 8.036 7.330 0.706 RESID 50 (N): N 118.836 118.836 118.964 -0.128 RESID 50 (N): HA 4.626 4.626 4.231 0.395 RESID 50 (N): C 176.439 176.439 176.883 -0.444 RESID 50 (N): CA 53.215 53.215 55.785 -2.570 RESID 50 (N): CB 38.128 38.128 38.615 -0.487 RESID 50 (N): H 7.795 7.795 7.408 0.387 RESID 51 (I): N 120.218 120.218 119.294 0.924 RESID 51 (I): HA 3.791 3.791 4.040 -0.249 RESID 51 (I): C 177.202 177.202 177.032 0.170 RESID 51 (I): CA 63.102 63.102 65.285 -2.183 RESID 51 (I): CB 37.367 37.367 37.506 -0.139 RESID 51 (I): H 8.147 8.147 8.391 -0.244 RESID 52 (T): N 115.352 115.352 113.393 1.959 RESID 52 (T): HA 4.031 4.031 4.008 0.023 RESID 52 (T): C 176.095 176.095 176.809 -0.714 RESID 52 (T): CA 65.148 65.148 66.176 -1.028 RESID 52 (T): CB 68.277 68.277 68.463 -0.186 RESID 52 (T): H 8.009 8.009 7.804 0.205 RESID 53 (N): N 119.874 119.874 121.229 -1.355 RESID 53 (N): HA 4.636 4.636 4.563 0.073 RESID 53 (N): C 176.530 176.530 177.498 -0.968 RESID 53 (N): CA 54.457 54.457 55.697 -1.240 RESID 53 (N): CB 37.802 37.802 37.606 0.196 RESID 53 (N): H 7.972 7.972 7.336 0.636 RESID 54 (W): N 120.192 120.192 120.663 -0.471 RESID 54 (W): HA 4.655 4.655 4.629 0.026 RESID 54 (W): CA 58.643 58.643 59.135 -0.492 RESID 54 (W): CB 29.165 29.165 29.253 -0.088 RESID 54 (W): H 7.897 7.897 8.325 -0.428 RESID 55 (L): N 118.354 118.354 121.833 -3.479 RESID 55 (L): HA 4.088 4.088 3.939 0.149 RESID 55 (L): C 177.975 177.975 178.514 -0.539 RESID 55 (L): CA 56.470 56.470 58.646 -2.176 RESID 55 (L): CB 40.898 40.898 41.702 -0.804 RESID 55 (L): H 7.931 7.931 7.713 0.218 RESID 56 (W): N 118.335 118.335 117.115 1.220 RESID 56 (W): HA 4.367 4.367 4.272 0.095 RESID 56 (W): C 176.863 176.863 178.197 -1.334 RESID 56 (W): CA 59.070 59.070 60.534 -1.464 RESID 56 (W): CB 28.839 28.839 29.147 -0.308 RESID 56 (W): H 7.665 7.665 7.378 0.287 RESID 57 (Y): N 116.808 116.808 118.104 -1.296 RESID 57 (Y): HA 4.172 4.172 4.280 -0.108 RESID 57 (Y): C 176.085 176.085 177.493 -1.408 RESID 57 (Y): CA 59.865 59.865 60.637 -0.772 RESID 57 (Y): CB 38.563 38.563 39.456 -0.893 RESID 57 (Y): H 7.578 7.578 7.577 0.001 RESID 58 (I): N 115.526 115.526 114.210 1.316 RESID 58 (I): HA 4.265 4.265 4.172 0.093 RESID 58 (I): C 174.782 174.782 176.741 -1.959 RESID 58 (I): CA 60.940 60.940 61.790 -0.850 RESID 58 (I): CB 38.182 38.182 38.865 -0.683 RESID 58 (I): H 7.586 7.586 8.435 -0.849 N HA C CA CB H RESID 3 (I): -4.940 ----- ----- -2.764 1.790 0.029 RESID 5 (E): -3.087 -0.082 0.338 -0.327 -0.304 -1.145 RESID 6 (A): 10.583 -0.518 ----- -0.867 -2.360 0.368 RESID 8 (R): 2.516 -0.512 0.181 -0.790 -2.271 0.352 RESID 9 (D): -0.748 ----- 0.865 -1.766 -0.740 -0.288 RESID 10 (G): 3.753 ----- 0.102 -0.276 ----- 1.311 RESID 11 (Q): -1.083 ----- -0.067 -1.536 0.306 0.391 RESID 12 (A): -4.035 0.492 2.009 -0.867 0.005 -0.445 RESID 13 (Y): 3.711 ----- 1.963 3.418 2.461 2.057 RESID 14 (V): -7.282 ----- -0.292 -0.140 -2.752 0.404 RESID 15 (R): 2.050 ----- -0.864 -1.517 1.681 -0.008 RESID 16 (K): 2.623 ----- 0.636 0.044 2.002 0.927 RESID 17 (D): 5.690 ----- 0.436 1.151 0.079 2.053 RESID 18 (G): 0.645 ----- -0.476 0.005 ----- 1.146 RESID 19 (E): -1.178 0.327 0.995 -0.835 -0.465 0.148 RESID 20 (W): 1.080 -0.156 -0.210 -1.034 0.694 0.814 RESID 21 (V): -0.810 0.512 0.280 -0.967 -0.997 1.115 RESID 22 (L): -1.229 -0.109 0.741 -0.555 -0.678 -0.014 RESID 23 (L): -2.250 ----- 0.628 -0.615 -1.070 0.391 RESID 24 (S): -0.073 0.422 0.242 -0.294 -1.008 0.432 RESID 25 (T): -1.948 -0.237 ----- -0.779 -0.230 -0.477 RESID 26 (F): -1.282 -0.434 0.183 -0.480 -0.121 0.354 RESID 27 (L): -1.716 0.303 0.373 -0.710 -1.536 -0.202 RESID 28 (G): 1.116 ----- 1.412 0.589 ----- 0.328 RESID 29 (S): -2.507 0.517 0.494 -0.683 0.338 -0.227 RESID 30 (S): 0.488 0.450 0.708 -1.498 1.345 -0.336 RESID 31 (G): 3.250 ----- 0.293 0.753 ----- 0.475 RESID 32 (N): 4.153 0.382 -0.119 -0.783 0.471 -0.185 RESID 33 (E): 3.209 0.326 ----- -1.292 -0.246 0.790 RESID 34 (Q): 2.419 0.200 ----- -2.805 1.137 -0.088 RESID 35 (E): 1.372 0.198 -1.722 -2.164 0.050 0.355 RESID 36 (L): 5.116 0.182 ----- -2.143 0.351 0.701 RESID 38 (E): 2.933 0.244 -2.316 -2.786 -0.573 0.610 RESID 39 (L): 2.110 0.244 ----- -1.626 -0.149 -0.245 RESID 40 (D): 2.174 0.232 ----- -1.821 ----- 0.057 RESID 41 (K): 1.760 0.057 ----- -0.493 ----- 0.121 RESID 42 (W): 1.328 0.269 -0.843 -2.376 0.580 0.361 RESID 43 (A): 0.804 0.145 -6.659 -0.397 0.006 0.383 RESID 44 (S): -1.548 0.267 0.271 -0.757 -0.375 0.605 RESID 45 (L): 1.314 1.526 ----- 0.481 -0.344 0.839 RESID 46 (W): -2.224 0.369 0.638 -2.137 -0.615 -0.105 RESID 47 (N): -0.014 -0.007 -0.961 -0.521 0.926 -0.466 RESID 48 (W): 0.495 -0.240 ----- 1.141 0.753 0.936 RESID 49 (F): -1.480 0.006 -1.305 -1.328 1.280 0.706 RESID 50 (N): -0.128 0.395 -0.444 -2.570 -0.487 0.387 RESID 51 (I): 0.924 -0.249 0.170 -2.183 -0.139 -0.244 RESID 52 (T): 1.959 0.023 -0.714 -1.028 -0.186 0.205 RESID 53 (N): -1.355 0.073 -0.968 -1.240 0.196 0.636 RESID 54 (W): -0.471 0.026 ----- -0.492 -0.088 -0.428 RESID 55 (L): -3.479 0.149 -0.539 -2.176 -0.804 0.218 RESID 56 (W): 1.220 0.095 -1.334 -1.464 -0.308 0.287 RESID 57 (Y): -1.296 -0.108 -1.408 -0.772 -0.893 0.001 RESID 58 (I): 1.316 0.093 -1.959 -0.850 -0.683 -0.849 DATA CS_STAT_INFO N RMS: 2.901 ppm Count: 54 Average Difference: -0.448 +/- 2.893 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 44 Average Difference: -0.173 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.395 ppm Count: 42 Average Difference: 0.211 +/- 1.396 ppm DATA CS_STAT_INFO CA RMS: 1.432 ppm Count: 54 Average Difference: 0.908 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.084 ppm Count: 48 Average Difference: 0.126 +/- 1.088 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 54 Average Difference: -0.290 +/- 0.607 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 119.047 1.423 RESID 2 (Y): C 176.535 176.535 175.746 0.789 RESID 2 (Y): CA 55.995 55.995 57.343 -1.348 RESID 2 (Y): CB 37.313 37.313 39.754 -2.441 RESID 2 (Y): H 7.951 7.951 8.270 -0.319 RESID 3 (I): N 118.307 118.307 117.859 0.448 RESID 3 (I): CA 58.968 58.968 61.613 -2.645 RESID 3 (I): CB 38.074 38.074 37.027 1.047 RESID 3 (I): H 8.381 8.381 8.300 0.081 RESID 5 (E): N 118.785 118.785 121.417 -2.632 RESID 5 (E): HA 4.255 4.255 4.352 -0.097 RESID 5 (E): C 176.267 176.267 175.692 0.575 RESID 5 (E): CA 55.959 55.959 56.335 -0.376 RESID 5 (E): CB 30.034 30.034 30.343 -0.309 RESID 5 (E): H 7.710 7.710 8.437 -0.727 RESID 6 (A): N 131.546 131.546 123.919 7.627 RESID 6 (A): HA 3.575 3.575 4.123 -0.548 RESID 6 (A): CA 50.959 50.959 51.755 -0.796 RESID 6 (A): CB 14.389 14.389 17.632 -3.243 RESID 6 (A): H 8.338 8.338 7.809 0.529 RESID 8 (R): N 126.915 126.915 123.931 2.984 RESID 8 (R): HA 4.070 4.070 4.650 -0.580 RESID 8 (R): C 175.110 175.110 175.153 -0.043 RESID 8 (R): CA 54.699 54.699 55.232 -0.533 RESID 8 (R): CB 28.078 28.078 30.777 -2.699 RESID 8 (R): H 8.725 8.725 8.408 0.317 RESID 9 (D): N 123.653 123.653 122.867 0.786 RESID 9 (D): C 178.015 178.015 176.981 1.034 RESID 9 (D): CA 52.747 52.747 54.731 -1.984 RESID 9 (D): CB 40.844 40.844 41.529 -0.685 RESID 9 (D): H 8.432 8.432 8.562 -0.130 RESID 10 (G): N 111.908 111.908 108.590 3.318 RESID 10 (G): C 174.822 174.822 174.367 0.455 RESID 10 (G): CA 45.244 45.244 45.668 -0.424 RESID 10 (G): H 9.727 9.727 8.558 1.169 RESID 11 (Q): N 118.395 118.395 120.926 -2.531 RESID 11 (Q): C 174.711 174.711 174.464 0.247 RESID 11 (Q): CA 53.398 53.398 54.551 -1.153 RESID 11 (Q): CB 30.306 30.306 29.992 0.314 RESID 11 (Q): H 8.416 8.416 7.778 0.638 RESID 12 (A): N 121.020 121.020 123.970 -2.950 RESID 12 (A): HA 4.943 4.943 4.638 0.305 RESID 12 (A): C 177.990 177.990 175.358 2.632 RESID 12 (A): CA 50.511 50.511 51.377 -0.866 RESID 12 (A): CB 20.147 20.147 20.392 -0.245 RESID 12 (A): H 7.933 7.933 8.308 -0.375 RESID 13 (Y): N 121.755 121.755 116.927 4.828 RESID 13 (Y): C 175.519 175.519 173.368 2.151 RESID 13 (Y): CA 59.090 59.090 53.901 5.189 RESID 13 (Y): CB 43.180 43.180 40.054 3.126 RESID 13 (Y): H 9.575 9.575 8.324 1.251 RESID 14 (V): N 112.251 112.251 120.254 -8.003 RESID 14 (V): C 174.074 174.074 174.653 -0.579 RESID 14 (V): CA 59.090 59.090 59.104 -0.014 RESID 14 (V): CB 32.750 32.750 35.434 -2.684 RESID 14 (V): H 9.659 9.659 8.941 0.718 RESID 15 (R): N 124.657 124.657 121.703 2.954 RESID 15 (R): C 174.948 174.948 175.816 -0.868 RESID 15 (R): CA 53.520 53.520 53.939 -0.419 RESID 15 (R): CB 32.533 32.533 30.058 2.475 RESID 15 (R): H 8.503 8.503 8.426 0.077 RESID 16 (K): N 128.240 128.240 125.473 2.767 RESID 16 (K): C 175.974 175.974 175.173 0.801 RESID 16 (K): CA 55.776 55.776 55.595 0.181 RESID 16 (K): CB 36.553 36.553 34.917 1.636 RESID 16 (K): H 9.052 9.052 7.988 1.064 RESID 17 (D): N 130.562 130.562 122.323 8.239 RESID 17 (D): C 175.822 175.822 175.547 0.275 RESID 17 (D): CA 56.447 56.447 54.944 1.503 RESID 17 (D): CB 40.192 40.192 38.966 1.226 RESID 17 (D): H 10.886 10.886 8.740 2.146 RESID 18 (G): N 104.754 104.754 104.539 0.215 RESID 18 (G): C 173.104 173.104 173.260 -0.156 RESID 18 (G): CA 45.244 45.244 44.886 0.358 RESID 18 (G): H 9.353 9.353 8.506 0.847 RESID 19 (E): N 117.501 117.501 117.586 -0.085 RESID 19 (E): HA 4.648 4.648 3.688 0.960 RESID 19 (E): C 176.166 176.166 174.591 1.575 RESID 19 (E): CA 53.865 53.865 53.699 0.166 RESID 19 (E): CB 33.130 33.130 33.545 -0.415 RESID 19 (E): H 7.813 7.813 7.740 0.073 RESID 20 (W): N 122.768 122.768 123.133 -0.365 RESID 20 (W): HA 4.667 4.667 5.062 -0.395 RESID 20 (W): C 176.302 176.302 176.594 -0.292 RESID 20 (W): CA 55.878 55.878 56.050 -0.172 RESID 20 (W): CB 29.545 29.545 29.347 0.198 RESID 20 (W): H 9.094 9.094 7.540 1.554 RESID 21 (V): N 123.071 123.071 120.078 2.993 RESID 21 (V): HA 4.985 4.985 4.625 0.360 RESID 21 (V): C 175.640 175.640 174.840 0.800 RESID 21 (V): CA 59.537 59.537 59.904 -0.367 RESID 21 (V): CB 34.651 34.651 34.838 -0.187 RESID 21 (V): H 9.868 9.868 8.469 1.399 RESID 22 (L): N 127.193 127.193 127.631 -0.438 RESID 22 (L): HA 4.422 4.422 4.495 -0.073 RESID 22 (L): C 179.268 179.268 178.501 0.767 RESID 22 (L): CA 55.634 55.634 55.875 -0.241 RESID 22 (L): CB 41.279 41.279 41.468 -0.188 RESID 22 (L): H 8.812 8.812 8.915 -0.103 RESID 23 (L): N 126.386 126.386 128.649 -2.263 RESID 23 (L): C 178.844 178.844 178.649 0.195 RESID 23 (L): CA 57.403 57.403 58.204 -0.801 RESID 23 (L): CB 41.061 41.061 41.853 -0.792 RESID 23 (L): H 8.562 8.562 8.359 0.203 RESID 24 (S): N 113.100 113.100 113.941 -0.841 RESID 24 (S): HA 4.621 4.621 4.073 0.548 RESID 24 (S): C 176.676 176.676 176.790 -0.114 RESID 24 (S): CA 60.960 60.960 61.372 -0.412 RESID 24 (S): CB 61.650 61.650 62.175 -0.525 RESID 24 (S): H 9.098 9.098 8.509 0.589 RESID 25 (T): N 116.715 116.715 114.529 2.186 RESID 25 (T): HA 3.915 3.915 4.162 -0.247 RESID 25 (T): CA 64.599 64.599 65.191 -0.592 RESID 25 (T): CB 68.657 68.657 68.975 -0.318 RESID 25 (T): H 7.238 7.238 8.191 -0.953 RESID 26 (F): N 118.488 118.488 121.152 -2.664 RESID 26 (F): HA 4.110 4.110 4.538 -0.428 RESID 26 (F): C 176.181 176.181 176.693 -0.512 RESID 26 (F): CA 58.627 58.627 59.562 -0.935 RESID 26 (F): CB 39.793 39.793 39.676 0.117 RESID 26 (F): H 7.945 7.945 8.219 -0.274 RESID 27 (L): N 118.525 118.525 120.197 -1.672 RESID 27 (L): HA 4.523 4.523 4.210 0.313 RESID 27 (L): C 177.752 177.752 177.418 0.334 RESID 27 (L): CA 54.679 54.679 55.493 -0.814 RESID 27 (L): CB 41.333 41.333 42.675 -1.342 RESID 27 (L): H 7.290 7.290 7.644 -0.354 RESID 28 (G): N 108.823 108.823 107.780 1.043 RESID 28 (G): C 174.630 174.630 173.293 1.337 RESID 28 (G): CA 45.374 45.374 44.731 0.643 RESID 28 (G): H 8.242 8.242 7.564 0.678 RESID 29 (S): N 116.210 116.210 118.375 -2.165 RESID 29 (S): HA 4.626 4.626 4.083 0.543 RESID 29 (S): C 175.312 175.312 175.083 0.229 RESID 29 (S): CA 57.992 57.992 58.822 -0.829 RESID 29 (S): CB 63.605 63.605 63.289 0.315 RESID 29 (S): H 8.310 8.310 8.296 0.014 RESID 30 (S): N 118.892 118.892 120.424 -1.532 RESID 30 (S): HA 4.597 4.597 4.194 0.403 RESID 30 (S): C 175.479 175.479 174.598 0.881 RESID 30 (S): CA 58.582 58.582 59.915 -1.333 RESID 30 (S): CB 63.605 63.605 62.336 1.269 RESID 30 (S): H 8.593 8.593 8.903 -0.310 RESID 31 (G): N 111.354 111.354 107.868 3.486 RESID 31 (G): C 174.428 174.428 174.383 0.045 RESID 31 (G): CA 45.456 45.456 44.762 0.694 RESID 31 (G): H 8.584 8.584 8.024 0.560 RESID 32 (N): N 119.486 119.486 113.729 5.757 RESID 32 (N): HA 4.817 4.817 4.148 0.669 RESID 32 (N): C 175.928 175.928 175.525 0.403 RESID 32 (N): CA 53.215 53.215 54.346 -1.131 RESID 32 (N): CB 38.780 38.780 37.661 1.119 RESID 32 (N): H 8.393 8.393 8.685 -0.292 RESID 33 (E): N 122.031 122.031 118.729 3.302 RESID 33 (E): HA 4.271 4.271 3.974 0.297 RESID 33 (E): CA 57.426 57.426 59.021 -1.595 RESID 33 (E): CB 29.328 29.328 29.537 -0.209 RESID 33 (E): H 8.711 8.711 7.961 0.750 RESID 34 (Q): N 120.866 120.866 117.915 2.951 RESID 34 (Q): HA 4.271 4.271 4.083 0.188 RESID 34 (Q): CA 56.226 56.226 58.814 -2.588 RESID 34 (Q): CB 28.839 28.839 28.024 0.815 RESID 34 (Q): H 8.438 8.438 7.833 0.605 RESID 35 (E): N 122.323 122.323 120.602 1.721 RESID 35 (E): HA 4.319 4.319 4.215 0.104 RESID 35 (E): C 177.176 177.176 179.020 -1.844 RESID 35 (E): CA 56.996 56.996 58.615 -1.619 RESID 35 (E): CB 29.545 29.545 29.129 0.416 RESID 35 (E): H 8.424 8.424 8.516 -0.092 RESID 36 (L): N 122.904 122.904 116.767 6.137 RESID 36 (L): HA 4.319 4.319 4.287 0.032 RESID 36 (L): CA 55.898 55.898 57.657 -1.759 RESID 36 (L): CB 41.496 41.496 41.568 -0.072 RESID 36 (L): H 8.342 8.342 7.723 0.619 RESID 38 (E): N 121.931 121.931 120.299 1.632 RESID 38 (E): HA 4.396 4.396 4.104 0.292 RESID 38 (E): C 177.318 177.318 179.380 -2.062 RESID 38 (E): CA 56.366 56.366 59.978 -3.612 RESID 38 (E): CB 29.328 29.328 29.904 -0.576 RESID 38 (E): H 8.342 8.342 8.073 0.269 RESID 39 (L): N 123.317 123.317 119.694 3.623 RESID 39 (L): HA 4.348 4.348 4.086 0.262 RESID 39 (L): CA 56.833 56.833 59.047 -2.215 RESID 39 (L): CB 41.387 41.387 41.309 0.078 RESID 39 (L): H 8.342 8.342 7.597 0.745 RESID 40 (D): N 119.726 119.726 118.474 1.252 RESID 40 (D): HA 4.571 4.571 4.371 0.200 RESID 40 (D): CA 55.589 55.589 57.691 -2.102 RESID 40 (D): H 8.530 8.530 8.609 -0.079 RESID 41 (K): N 121.200 121.200 119.578 1.622 RESID 41 (K): HA 4.164 4.164 4.040 0.124 RESID 41 (K): CA 58.220 58.220 58.674 -0.454 RESID 41 (K): H 8.145 8.145 8.089 0.056 RESID 42 (W): N 120.615 120.615 118.912 1.703 RESID 42 (W): HA 4.597 4.597 4.379 0.218 RESID 42 (W): C 177.641 177.641 178.512 -0.871 RESID 42 (W): CA 58.561 58.561 60.411 -1.850 RESID 42 (W): CB 28.839 28.839 28.233 0.607 RESID 42 (W): H 8.025 8.025 7.484 0.541 RESID 43 (A): N 122.056 122.056 121.431 0.625 RESID 43 (A): HA 4.140 4.140 4.044 0.096 RESID 43 (A): C 172.776 172.776 179.628 -6.852 RESID 43 (A): CA 54.864 54.864 55.172 -0.308 RESID 43 (A): CB 17.974 17.974 18.060 -0.086 RESID 43 (A): H 8.199 8.199 7.857 0.342 RESID 44 (S): N 113.378 113.378 114.861 -1.483 RESID 44 (S): HA 4.376 4.376 4.125 0.251 RESID 44 (S): C 176.767 176.767 176.637 0.130 RESID 44 (S): CA 60.980 60.980 61.686 -0.706 RESID 44 (S): CB 62.410 62.410 62.868 -0.458 RESID 44 (S): H 8.210 8.210 7.632 0.578 RESID 45 (L): N 123.425 123.425 121.400 2.025 RESID 45 (L): HA 4.194 4.194 2.976 1.218 RESID 45 (L): CA 57.606 57.606 56.772 0.834 RESID 45 (L): CB 41.170 41.170 41.567 -0.397 RESID 45 (L): H 7.906 7.906 7.023 0.883 RESID 46 (W): N 118.572 118.572 120.168 -1.596 RESID 46 (W): HA 4.655 4.655 4.326 0.329 RESID 46 (W): C 177.838 177.838 177.108 0.730 RESID 46 (W): CA 58.907 58.907 60.437 -1.530 RESID 46 (W): CB 29.219 29.219 30.305 -1.086 RESID 46 (W): H 8.043 8.043 7.821 0.222 RESID 47 (N): N 116.564 116.564 117.615 -1.051 RESID 47 (N): HA 4.626 4.626 4.358 0.268 RESID 47 (N): C 176.904 176.904 177.607 -0.703 RESID 47 (N): CA 55.045 55.045 55.466 -0.421 RESID 47 (N): CB 38.563 38.563 37.274 1.289 RESID 47 (N): H 8.174 8.174 8.559 -0.385 RESID 48 (W): N 121.421 121.421 120.507 0.914 RESID 48 (W): HA 4.367 4.367 4.505 -0.138 RESID 48 (W): CA 59.517 59.517 58.401 1.116 RESID 48 (W): CB 28.893 28.893 28.129 0.764 RESID 48 (W): H 8.145 8.145 7.028 1.117 RESID 49 (F): N 118.299 118.299 118.967 -0.668 RESID 49 (F): HA 4.252 4.252 4.157 0.095 RESID 49 (F): C 175.565 175.565 177.172 -1.607 RESID 49 (F): CA 58.887 58.887 60.341 -1.454 RESID 49 (F): CB 38.671 38.671 37.471 1.200 RESID 49 (F): H 8.036 8.036 6.884 1.152 RESID 50 (N): N 118.836 118.836 118.903 -0.067 RESID 50 (N): HA 4.626 4.626 4.265 0.361 RESID 50 (N): C 176.439 176.439 177.534 -1.095 RESID 50 (N): CA 53.215 53.215 55.466 -2.251 RESID 50 (N): CB 38.128 38.128 38.234 -0.107 RESID 50 (N): H 7.795 7.795 7.213 0.582 RESID 51 (I): N 120.218 120.218 117.946 2.272 RESID 51 (I): HA 3.791 3.791 3.975 -0.184 RESID 51 (I): C 177.202 177.202 177.327 -0.125 RESID 51 (I): CA 63.102 63.102 65.167 -2.065 RESID 51 (I): CB 37.367 37.367 36.595 0.772 RESID 51 (I): H 8.147 8.147 8.627 -0.480 RESID 52 (T): N 115.352 115.352 111.960 3.392 RESID 52 (T): HA 4.031 4.031 3.923 0.108 RESID 52 (T): C 176.095 176.095 176.352 -0.257 RESID 52 (T): CA 65.148 65.148 65.953 -0.805 RESID 52 (T): CB 68.277 68.277 68.680 -0.403 RESID 52 (T): H 8.009 8.009 7.802 0.207 RESID 53 (N): N 119.874 119.874 120.533 -0.659 RESID 53 (N): HA 4.636 4.636 4.440 0.196 RESID 53 (N): C 176.530 176.530 177.171 -0.641 RESID 53 (N): CA 54.457 54.457 55.552 -1.095 RESID 53 (N): CB 37.802 37.802 37.964 -0.162 RESID 53 (N): H 7.972 7.972 7.822 0.150 RESID 54 (W): N 120.192 120.192 120.819 -0.627 RESID 54 (W): HA 4.655 4.655 4.619 0.036 RESID 54 (W): CA 58.643 58.643 59.044 -0.401 RESID 54 (W): CB 29.165 29.165 29.397 -0.232 RESID 54 (W): H 7.897 7.897 7.579 0.318 RESID 55 (L): N 118.354 118.354 120.897 -2.543 RESID 55 (L): HA 4.088 4.088 3.794 0.294 RESID 55 (L): C 177.975 177.975 178.411 -0.436 RESID 55 (L): CA 56.470 56.470 57.958 -1.488 RESID 55 (L): CB 40.898 40.898 41.500 -0.602 RESID 55 (L): H 7.931 7.931 7.690 0.241 RESID 56 (W): N 118.335 118.335 117.002 1.333 RESID 56 (W): HA 4.367 4.367 4.324 0.043 RESID 56 (W): C 176.863 176.863 178.960 -2.097 RESID 56 (W): CA 59.070 59.070 59.487 -0.417 RESID 56 (W): CB 28.839 28.839 28.930 -0.091 RESID 56 (W): H 7.665 7.665 7.102 0.563 RESID 57 (Y): N 116.808 116.808 120.237 -3.429 RESID 57 (Y): HA 4.172 4.172 4.323 -0.151 RESID 57 (Y): C 176.085 176.085 177.154 -1.069 RESID 57 (Y): CA 59.865 59.865 60.686 -0.821 RESID 57 (Y): CB 38.563 38.563 38.913 -0.350 RESID 57 (Y): H 7.578 7.578 7.564 0.014 RESID 58 (I): N 115.526 115.526 113.217 2.309 RESID 58 (I): HA 4.265 4.265 4.069 0.196 RESID 58 (I): C 174.782 174.782 176.127 -1.345 RESID 58 (I): CA 60.940 60.940 61.768 -0.828 RESID 58 (I): CB 38.182 38.182 38.575 -0.393 RESID 58 (I): H 7.586 7.586 8.472 -0.886 N HA C CA CB H RESID 3 (I): 0.448 ----- ----- -2.645 1.047 0.081 RESID 5 (E): -2.632 -0.097 0.575 -0.376 -0.309 -0.727 RESID 6 (A): 7.627 -0.548 ----- -0.796 -3.243 0.529 RESID 8 (R): 2.984 -0.580 -0.043 -0.533 -2.699 0.317 RESID 9 (D): 0.786 ----- 1.034 -1.984 -0.685 -0.130 RESID 10 (G): 3.318 ----- 0.455 -0.424 ----- 1.169 RESID 11 (Q): -2.531 ----- 0.247 -1.153 0.314 0.638 RESID 12 (A): -2.950 0.305 2.632 -0.866 -0.245 -0.375 RESID 13 (Y): 4.828 ----- 2.151 5.189 3.126 1.251 RESID 14 (V): -8.003 ----- -0.579 -0.014 -2.684 0.718 RESID 15 (R): 2.954 ----- -0.868 -0.419 2.475 0.077 RESID 16 (K): 2.767 ----- 0.801 0.181 1.636 1.064 RESID 17 (D): 8.239 ----- 0.275 1.503 1.226 2.146 RESID 18 (G): 0.215 ----- -0.156 0.358 ----- 0.847 RESID 19 (E): -0.085 0.960 1.575 0.166 -0.415 0.073 RESID 20 (W): -0.365 -0.395 -0.292 -0.172 0.198 1.554 RESID 21 (V): 2.993 0.360 0.800 -0.367 -0.187 1.399 RESID 22 (L): -0.438 -0.073 0.767 -0.241 -0.188 -0.103 RESID 23 (L): -2.263 ----- 0.195 -0.801 -0.792 0.203 RESID 24 (S): -0.841 0.548 -0.114 -0.412 -0.525 0.589 RESID 25 (T): 2.186 -0.247 ----- -0.592 -0.318 -0.953 RESID 26 (F): -2.664 -0.428 -0.512 -0.935 0.117 -0.274 RESID 27 (L): -1.672 0.313 0.334 -0.814 -1.342 -0.354 RESID 28 (G): 1.043 ----- 1.337 0.643 ----- 0.678 RESID 29 (S): -2.165 0.543 0.229 -0.829 0.315 0.014 RESID 30 (S): -1.532 0.403 0.881 -1.333 1.269 -0.310 RESID 31 (G): 3.486 ----- 0.045 0.694 ----- 0.560 RESID 32 (N): 5.757 0.669 0.403 -1.131 1.119 -0.292 RESID 33 (E): 3.302 0.297 ----- -1.595 -0.209 0.750 RESID 34 (Q): 2.951 0.188 ----- -2.588 0.815 0.605 RESID 35 (E): 1.721 0.104 -1.844 -1.619 0.416 -0.092 RESID 36 (L): 6.137 0.032 ----- -1.759 -0.072 0.619 RESID 38 (E): 1.632 0.292 -2.062 -3.612 -0.576 0.269 RESID 39 (L): 3.623 0.262 ----- -2.215 0.078 0.745 RESID 40 (D): 1.252 0.200 ----- -2.102 ----- -0.079 RESID 41 (K): 1.622 0.124 ----- -0.454 ----- 0.056 RESID 42 (W): 1.703 0.218 -0.871 -1.850 0.607 0.541 RESID 43 (A): 0.625 0.096 -6.852 -0.308 -0.086 0.342 RESID 44 (S): -1.483 0.251 0.130 -0.706 -0.458 0.578 RESID 45 (L): 2.025 1.218 ----- 0.834 -0.397 0.883 RESID 46 (W): -1.596 0.329 0.730 -1.530 -1.086 0.222 RESID 47 (N): -1.051 0.268 -0.703 -0.421 1.289 -0.385 RESID 48 (W): 0.914 -0.138 ----- 1.116 0.764 1.117 RESID 49 (F): -0.668 0.095 -1.607 -1.454 1.200 1.152 RESID 50 (N): -0.067 0.361 -1.095 -2.251 -0.107 0.582 RESID 51 (I): 2.272 -0.184 -0.125 -2.065 0.772 -0.480 RESID 52 (T): 3.392 0.108 -0.257 -0.805 -0.403 0.207 RESID 53 (N): -0.659 0.196 -0.641 -1.095 -0.162 0.150 RESID 54 (W): -0.627 0.036 ----- -0.401 -0.232 0.318 RESID 55 (L): -2.543 0.294 -0.436 -1.488 -0.602 0.241 RESID 56 (W): 1.333 0.043 -2.097 -0.417 -0.091 0.563 RESID 57 (Y): -3.429 -0.151 -1.069 -0.821 -0.350 0.014 RESID 58 (I): 2.309 0.196 -1.345 -0.828 -0.393 -0.886 DATA CS_STAT_INFO N RMS: 3.029 ppm Count: 54 Average Difference: -0.882 +/- 2.925 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 44 Average Difference: -0.186 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.471 ppm Count: 42 Average Difference: 0.171 +/- 1.479 ppm DATA CS_STAT_INFO CA RMS: 1.468 ppm Count: 54 Average Difference: 0.739 +/- 1.281 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 48 Average Difference: 0.052 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 54 Average Difference: -0.335 +/- 0.621 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 119.988 0.482 RESID 2 (Y): C 176.535 176.535 175.810 0.725 RESID 2 (Y): CA 55.995 55.995 57.223 -1.228 RESID 2 (Y): CB 37.313 37.313 39.519 -2.206 RESID 2 (Y): H 7.951 7.951 7.861 0.090 RESID 3 (I): N 118.307 118.307 116.538 1.769 RESID 3 (I): CA 58.968 58.968 61.720 -2.752 RESID 3 (I): CB 38.074 38.074 36.424 1.650 RESID 3 (I): H 8.381 8.381 8.147 0.234 RESID 5 (E): N 118.785 118.785 121.035 -2.250 RESID 5 (E): HA 4.255 4.255 4.404 -0.149 RESID 5 (E): C 176.267 176.267 175.811 0.456 RESID 5 (E): CA 55.959 55.959 56.365 -0.406 RESID 5 (E): CB 30.034 30.034 30.241 -0.207 RESID 5 (E): H 7.710 7.710 8.806 -1.096 RESID 6 (A): N 131.546 131.546 123.188 8.358 RESID 6 (A): HA 3.575 3.575 4.074 -0.499 RESID 6 (A): CA 50.959 50.959 51.798 -0.839 RESID 6 (A): CB 14.389 14.389 17.361 -2.972 RESID 6 (A): H 8.338 8.338 7.961 0.377 RESID 8 (R): N 126.915 126.915 124.497 2.418 RESID 8 (R): HA 4.070 4.070 4.623 -0.553 RESID 8 (R): C 175.110 175.110 175.005 0.105 RESID 8 (R): CA 54.699 54.699 55.178 -0.479 RESID 8 (R): CB 28.078 28.078 30.213 -2.135 RESID 8 (R): H 8.725 8.725 8.305 0.420 RESID 9 (D): N 123.653 123.653 125.023 -1.370 RESID 9 (D): C 178.015 178.015 177.146 0.869 RESID 9 (D): CA 52.747 52.747 54.383 -1.636 RESID 9 (D): CB 40.844 40.844 41.707 -0.863 RESID 9 (D): H 8.432 8.432 8.782 -0.350 RESID 10 (G): N 111.908 111.908 108.566 3.342 RESID 10 (G): C 174.822 174.822 174.352 0.470 RESID 10 (G): CA 45.244 45.244 45.362 -0.118 RESID 10 (G): H 9.727 9.727 8.384 1.343 RESID 11 (Q): N 118.395 118.395 119.579 -1.184 RESID 11 (Q): C 174.711 174.711 174.593 0.118 RESID 11 (Q): CA 53.398 53.398 54.873 -1.475 RESID 11 (Q): CB 30.306 30.306 30.191 0.115 RESID 11 (Q): H 8.416 8.416 7.957 0.459 RESID 12 (A): N 121.020 121.020 126.300 -5.280 RESID 12 (A): HA 4.943 4.943 4.367 0.576 RESID 12 (A): C 177.990 177.990 175.730 2.260 RESID 12 (A): CA 50.511 50.511 51.312 -0.801 RESID 12 (A): CB 20.147 20.147 20.104 0.043 RESID 12 (A): H 7.933 7.933 8.395 -0.462 RESID 13 (Y): N 121.755 121.755 117.757 3.998 RESID 13 (Y): C 175.519 175.519 173.670 1.849 RESID 13 (Y): CA 59.090 59.090 55.353 3.737 RESID 13 (Y): CB 43.180 43.180 40.479 2.701 RESID 13 (Y): H 9.575 9.575 7.646 1.929 RESID 14 (V): N 112.251 112.251 120.007 -7.756 RESID 14 (V): C 174.074 174.074 174.493 -0.419 RESID 14 (V): CA 59.090 59.090 59.037 0.053 RESID 14 (V): CB 32.750 32.750 35.696 -2.946 RESID 14 (V): H 9.659 9.659 9.093 0.566 RESID 15 (R): N 124.657 124.657 122.046 2.611 RESID 15 (R): C 174.948 174.948 175.594 -0.646 RESID 15 (R): CA 53.520 53.520 54.292 -0.772 RESID 15 (R): CB 32.533 32.533 30.360 2.173 RESID 15 (R): H 8.503 8.503 8.516 -0.013 RESID 16 (K): N 128.240 128.240 126.389 1.851 RESID 16 (K): C 175.974 175.974 175.315 0.659 RESID 16 (K): CA 55.776 55.776 55.651 0.125 RESID 16 (K): CB 36.553 36.553 35.180 1.373 RESID 16 (K): H 9.052 9.052 8.240 0.812 RESID 17 (D): N 130.562 130.562 123.892 6.670 RESID 17 (D): C 175.822 175.822 175.684 0.138 RESID 17 (D): CA 56.447 56.447 55.159 1.288 RESID 17 (D): CB 40.192 40.192 38.910 1.282 RESID 17 (D): H 10.886 10.886 8.966 1.920 RESID 18 (G): N 104.754 104.754 105.810 -1.056 RESID 18 (G): C 173.104 173.104 173.131 -0.027 RESID 18 (G): CA 45.244 45.244 45.373 -0.129 RESID 18 (G): H 9.353 9.353 8.284 1.069 RESID 19 (E): N 117.501 117.501 117.752 -0.251 RESID 19 (E): HA 4.648 4.648 4.219 0.429 RESID 19 (E): C 176.166 176.166 174.732 1.434 RESID 19 (E): CA 53.865 53.865 53.904 -0.039 RESID 19 (E): CB 33.130 33.130 33.761 -0.631 RESID 19 (E): H 7.813 7.813 7.808 0.005 RESID 20 (W): N 122.768 122.768 122.487 0.281 RESID 20 (W): HA 4.667 4.667 5.100 -0.433 RESID 20 (W): C 176.302 176.302 176.439 -0.137 RESID 20 (W): CA 55.878 55.878 57.022 -1.144 RESID 20 (W): CB 29.545 29.545 29.285 0.260 RESID 20 (W): H 9.094 9.094 8.252 0.842 RESID 21 (V): N 123.071 123.071 125.119 -2.048 RESID 21 (V): HA 4.985 4.985 4.379 0.606 RESID 21 (V): C 175.640 175.640 175.179 0.461 RESID 21 (V): CA 59.537 59.537 60.623 -1.086 RESID 21 (V): CB 34.651 34.651 35.222 -0.571 RESID 21 (V): H 9.868 9.868 8.460 1.408 RESID 22 (L): N 127.193 127.193 128.301 -1.108 RESID 22 (L): HA 4.422 4.422 4.586 -0.164 RESID 22 (L): C 179.268 179.268 178.752 0.516 RESID 22 (L): CA 55.634 55.634 56.298 -0.664 RESID 22 (L): CB 41.279 41.279 41.602 -0.323 RESID 22 (L): H 8.812 8.812 8.811 0.001 RESID 23 (L): N 126.386 126.386 128.843 -2.457 RESID 23 (L): C 178.844 178.844 178.117 0.727 RESID 23 (L): CA 57.403 57.403 58.145 -0.742 RESID 23 (L): CB 41.061 41.061 42.084 -1.024 RESID 23 (L): H 8.562 8.562 8.090 0.472 RESID 24 (S): N 113.100 113.100 113.314 -0.214 RESID 24 (S): HA 4.621 4.621 4.174 0.447 RESID 24 (S): C 176.676 176.676 176.414 0.262 RESID 24 (S): CA 60.960 60.960 61.390 -0.430 RESID 24 (S): CB 61.650 61.650 62.136 -0.486 RESID 24 (S): H 9.098 9.098 8.760 0.338 RESID 25 (T): N 116.715 116.715 114.485 2.230 RESID 25 (T): HA 3.915 3.915 4.176 -0.261 RESID 25 (T): CA 64.599 64.599 64.723 -0.124 RESID 25 (T): CB 68.657 68.657 68.831 -0.173 RESID 25 (T): H 7.238 7.238 7.721 -0.483 RESID 26 (F): N 118.488 118.488 121.403 -2.915 RESID 26 (F): HA 4.110 4.110 4.520 -0.410 RESID 26 (F): C 176.181 176.181 176.167 0.014 RESID 26 (F): CA 58.627 58.627 59.662 -1.035 RESID 26 (F): CB 39.793 39.793 39.874 -0.081 RESID 26 (F): H 7.945 7.945 7.919 0.026 RESID 27 (L): N 118.525 118.525 120.608 -2.083 RESID 27 (L): HA 4.523 4.523 4.204 0.319 RESID 27 (L): C 177.752 177.752 177.094 0.658 RESID 27 (L): CA 54.679 54.679 55.522 -0.842 RESID 27 (L): CB 41.333 41.333 42.421 -1.088 RESID 27 (L): H 7.290 7.290 7.522 -0.232 RESID 28 (G): N 108.823 108.823 106.521 2.302 RESID 28 (G): C 174.630 174.630 173.456 1.174 RESID 28 (G): CA 45.374 45.374 44.952 0.422 RESID 28 (G): H 8.242 8.242 7.732 0.510 RESID 29 (S): N 116.210 116.210 117.032 -0.822 RESID 29 (S): HA 4.626 4.626 4.153 0.473 RESID 29 (S): C 175.312 175.312 175.159 0.153 RESID 29 (S): CA 57.992 57.992 58.509 -0.517 RESID 29 (S): CB 63.605 63.605 62.850 0.755 RESID 29 (S): H 8.310 8.310 8.351 -0.041 RESID 30 (S): N 118.892 118.892 121.062 -2.170 RESID 30 (S): HA 4.597 4.597 4.402 0.195 RESID 30 (S): C 175.479 175.479 175.586 -0.107 RESID 30 (S): CA 58.582 58.582 57.786 0.796 RESID 30 (S): CB 63.605 63.605 61.753 1.852 RESID 30 (S): H 8.593 8.593 8.784 -0.191 RESID 31 (G): N 111.354 111.354 110.995 0.359 RESID 31 (G): C 174.428 174.428 173.612 0.816 RESID 31 (G): CA 45.456 45.456 45.655 -0.199 RESID 31 (G): H 8.584 8.584 8.774 -0.190 RESID 32 (N): N 119.486 119.486 112.797 6.689 RESID 32 (N): HA 4.817 4.817 4.470 0.347 RESID 32 (N): C 175.928 175.928 176.194 -0.266 RESID 32 (N): CA 53.215 53.215 53.661 -0.446 RESID 32 (N): CB 38.780 38.780 37.480 1.300 RESID 32 (N): H 8.393 8.393 8.269 0.124 RESID 33 (E): N 122.031 122.031 117.802 4.229 RESID 33 (E): HA 4.271 4.271 3.962 0.309 RESID 33 (E): CA 57.426 57.426 58.725 -1.299 RESID 33 (E): CB 29.328 29.328 29.194 0.134 RESID 33 (E): H 8.711 8.711 8.273 0.438 RESID 34 (Q): N 120.866 120.866 117.565 3.301 RESID 34 (Q): HA 4.271 4.271 4.049 0.222 RESID 34 (Q): CA 56.226 56.226 58.570 -2.344 RESID 34 (Q): CB 28.839 28.839 27.468 1.371 RESID 34 (Q): H 8.438 8.438 8.167 0.271 RESID 35 (E): N 122.323 122.323 120.693 1.630 RESID 35 (E): HA 4.319 4.319 4.209 0.110 RESID 35 (E): C 177.176 177.176 178.813 -1.637 RESID 35 (E): CA 56.996 56.996 58.998 -2.002 RESID 35 (E): CB 29.545 29.545 29.109 0.436 RESID 35 (E): H 8.424 8.424 8.005 0.419 RESID 36 (L): N 122.904 122.904 115.593 7.311 RESID 36 (L): HA 4.319 4.319 4.288 0.031 RESID 36 (L): CA 55.898 55.898 57.154 -1.256 RESID 36 (L): CB 41.496 41.496 41.200 0.296 RESID 36 (L): H 8.342 8.342 7.667 0.675 RESID 38 (E): N 121.931 121.931 120.156 1.775 RESID 38 (E): HA 4.396 4.396 4.138 0.258 RESID 38 (E): C 177.318 177.318 179.046 -1.728 RESID 38 (E): CA 56.366 56.366 59.370 -3.005 RESID 38 (E): CB 29.328 29.328 29.477 -0.149 RESID 38 (E): H 8.342 8.342 7.498 0.844 RESID 39 (L): N 123.317 123.317 120.633 2.684 RESID 39 (L): HA 4.348 4.348 4.136 0.212 RESID 39 (L): CA 56.833 56.833 58.501 -1.668 RESID 39 (L): CB 41.387 41.387 41.843 -0.456 RESID 39 (L): H 8.342 8.342 8.237 0.105 RESID 40 (D): N 119.726 119.726 117.246 2.480 RESID 40 (D): HA 4.571 4.571 4.380 0.191 RESID 40 (D): CA 55.589 55.589 57.277 -1.688 RESID 40 (D): H 8.530 8.530 8.648 -0.118 RESID 41 (K): N 121.200 121.200 119.972 1.228 RESID 41 (K): HA 4.164 4.164 4.098 0.066 RESID 41 (K): CA 58.220 58.220 58.862 -0.642 RESID 41 (K): H 8.145 8.145 8.023 0.122 RESID 42 (W): N 120.615 120.615 118.864 1.751 RESID 42 (W): HA 4.597 4.597 4.390 0.207 RESID 42 (W): C 177.641 177.641 178.506 -0.865 RESID 42 (W): CA 58.561 58.561 60.383 -1.822 RESID 42 (W): CB 28.839 28.839 28.315 0.524 RESID 42 (W): H 8.025 8.025 7.662 0.363 RESID 43 (A): N 122.056 122.056 121.169 0.887 RESID 43 (A): HA 4.140 4.140 4.131 0.009 RESID 43 (A): C 172.776 172.776 179.321 -6.545 RESID 43 (A): CA 54.864 54.864 55.770 -0.906 RESID 43 (A): CB 17.974 17.974 17.793 0.181 RESID 43 (A): H 8.199 8.199 7.949 0.250 RESID 44 (S): N 113.378 113.378 115.028 -1.650 RESID 44 (S): HA 4.376 4.376 4.330 0.046 RESID 44 (S): C 176.767 176.767 176.698 0.069 RESID 44 (S): CA 60.980 60.980 61.464 -0.484 RESID 44 (S): CB 62.410 62.410 62.706 -0.296 RESID 44 (S): H 8.210 8.210 7.711 0.499 RESID 45 (L): N 123.425 123.425 121.850 1.575 RESID 45 (L): HA 4.194 4.194 2.182 2.012 RESID 45 (L): CA 57.606 57.606 57.628 -0.022 RESID 45 (L): CB 41.170 41.170 41.225 -0.055 RESID 45 (L): H 7.906 7.906 7.041 0.865 RESID 46 (W): N 118.572 118.572 120.201 -1.629 RESID 46 (W): HA 4.655 4.655 4.244 0.411 RESID 46 (W): C 177.838 177.838 177.012 0.826 RESID 46 (W): CA 58.907 58.907 61.130 -2.223 RESID 46 (W): CB 29.219 29.219 29.670 -0.451 RESID 46 (W): H 8.043 8.043 8.020 0.023 RESID 47 (N): N 116.564 116.564 115.606 0.958 RESID 47 (N): HA 4.626 4.626 4.193 0.433 RESID 47 (N): C 176.904 176.904 177.761 -0.857 RESID 47 (N): CA 55.045 55.045 54.905 0.140 RESID 47 (N): CB 38.563 38.563 37.928 0.635 RESID 47 (N): H 8.174 8.174 8.623 -0.449 RESID 48 (W): N 121.421 121.421 121.228 0.193 RESID 48 (W): HA 4.367 4.367 4.550 -0.183 RESID 48 (W): CA 59.517 59.517 58.413 1.104 RESID 48 (W): CB 28.893 28.893 28.336 0.557 RESID 48 (W): H 8.145 8.145 7.462 0.683 RESID 49 (F): N 118.299 118.299 119.619 -1.320 RESID 49 (F): HA 4.252 4.252 4.233 0.019 RESID 49 (F): C 175.565 175.565 177.165 -1.600 RESID 49 (F): CA 58.887 58.887 60.209 -1.322 RESID 49 (F): CB 38.671 38.671 37.551 1.120 RESID 49 (F): H 8.036 8.036 7.387 0.649 RESID 50 (N): N 118.836 118.836 119.290 -0.454 RESID 50 (N): HA 4.626 4.626 4.446 0.180 RESID 50 (N): C 176.439 176.439 176.934 -0.495 RESID 50 (N): CA 53.215 53.215 56.398 -3.183 RESID 50 (N): CB 38.128 38.128 38.997 -0.869 RESID 50 (N): H 7.795 7.795 7.372 0.423 RESID 51 (I): N 120.218 120.218 117.868 2.350 RESID 51 (I): HA 3.791 3.791 3.702 0.089 RESID 51 (I): C 177.202 177.202 176.493 0.709 RESID 51 (I): CA 63.102 63.102 64.950 -1.848 RESID 51 (I): CB 37.367 37.367 37.962 -0.595 RESID 51 (I): H 8.147 8.147 8.374 -0.227 RESID 52 (T): N 115.352 115.352 111.385 3.967 RESID 52 (T): HA 4.031 4.031 4.020 0.011 RESID 52 (T): C 176.095 176.095 176.052 0.043 RESID 52 (T): CA 65.148 65.148 64.816 0.332 RESID 52 (T): CB 68.277 68.277 68.982 -0.705 RESID 52 (T): H 8.009 8.009 7.794 0.215 RESID 53 (N): N 119.874 119.874 121.657 -1.783 RESID 53 (N): HA 4.636 4.636 4.712 -0.076 RESID 53 (N): C 176.530 176.530 177.508 -0.978 RESID 53 (N): CA 54.457 54.457 55.476 -1.019 RESID 53 (N): CB 37.802 37.802 37.332 0.470 RESID 53 (N): H 7.972 7.972 7.369 0.603 RESID 54 (W): N 120.192 120.192 119.353 0.839 RESID 54 (W): HA 4.655 4.655 4.710 -0.055 RESID 54 (W): CA 58.643 58.643 57.990 0.652 RESID 54 (W): CB 29.165 29.165 28.384 0.781 RESID 54 (W): H 7.897 7.897 7.332 0.565 RESID 55 (L): N 118.354 118.354 122.046 -3.692 RESID 55 (L): HA 4.088 4.088 3.792 0.296 RESID 55 (L): C 177.975 177.975 178.303 -0.328 RESID 55 (L): CA 56.470 56.470 57.942 -1.472 RESID 55 (L): CB 40.898 40.898 41.225 -0.327 RESID 55 (L): H 7.931 7.931 7.258 0.673 RESID 56 (W): N 118.335 118.335 117.506 0.829 RESID 56 (W): HA 4.367 4.367 4.278 0.089 RESID 56 (W): C 176.863 176.863 178.135 -1.272 RESID 56 (W): CA 59.070 59.070 60.275 -1.205 RESID 56 (W): CB 28.839 28.839 29.030 -0.191 RESID 56 (W): H 7.665 7.665 7.539 0.126 RESID 57 (Y): N 116.808 116.808 119.822 -3.014 RESID 57 (Y): HA 4.172 4.172 4.331 -0.159 RESID 57 (Y): C 176.085 176.085 177.321 -1.236 RESID 57 (Y): CA 59.865 59.865 60.990 -1.125 RESID 57 (Y): CB 38.563 38.563 38.977 -0.414 RESID 57 (Y): H 7.578 7.578 7.788 -0.210 RESID 58 (I): N 115.526 115.526 114.230 1.296 RESID 58 (I): HA 4.265 4.265 4.318 -0.053 RESID 58 (I): C 174.782 174.782 175.810 -1.028 RESID 58 (I): CA 60.940 60.940 61.093 -0.153 RESID 58 (I): CB 38.182 38.182 38.676 -0.494 RESID 58 (I): H 7.586 7.586 7.939 -0.353 N HA C CA CB H RESID 3 (I): 1.769 ----- ----- -2.752 1.650 0.234 RESID 5 (E): -2.250 -0.149 0.456 -0.406 -0.207 -1.096 RESID 6 (A): 8.358 -0.499 ----- -0.839 -2.972 0.377 RESID 8 (R): 2.418 -0.553 0.105 -0.479 -2.135 0.420 RESID 9 (D): -1.370 ----- 0.869 -1.636 -0.863 -0.350 RESID 10 (G): 3.342 ----- 0.470 -0.118 ----- 1.343 RESID 11 (Q): -1.184 ----- 0.118 -1.475 0.115 0.459 RESID 12 (A): -5.280 0.576 2.260 -0.801 0.043 -0.462 RESID 13 (Y): 3.998 ----- 1.849 3.737 2.701 1.929 RESID 14 (V): -7.756 ----- -0.419 0.053 -2.946 0.566 RESID 15 (R): 2.611 ----- -0.646 -0.772 2.173 -0.013 RESID 16 (K): 1.851 ----- 0.659 0.125 1.373 0.812 RESID 17 (D): 6.670 ----- 0.138 1.288 1.282 1.920 RESID 18 (G): -1.056 ----- -0.027 -0.129 ----- 1.069 RESID 19 (E): -0.251 0.429 1.434 -0.039 -0.631 0.005 RESID 20 (W): 0.281 -0.433 -0.137 -1.144 0.260 0.842 RESID 21 (V): -2.048 0.606 0.461 -1.086 -0.571 1.408 RESID 22 (L): -1.108 -0.164 0.516 -0.664 -0.323 0.001 RESID 23 (L): -2.457 ----- 0.727 -0.742 -1.024 0.472 RESID 24 (S): -0.214 0.447 0.262 -0.430 -0.486 0.338 RESID 25 (T): 2.230 -0.261 ----- -0.124 -0.173 -0.483 RESID 26 (F): -2.915 -0.410 0.014 -1.035 -0.081 0.026 RESID 27 (L): -2.083 0.319 0.658 -0.842 -1.088 -0.232 RESID 28 (G): 2.302 ----- 1.174 0.422 ----- 0.510 RESID 29 (S): -0.822 0.473 0.153 -0.517 0.755 -0.041 RESID 30 (S): -2.170 0.195 -0.107 0.796 1.852 -0.191 RESID 31 (G): 0.359 ----- 0.816 -0.199 ----- -0.190 RESID 32 (N): 6.689 0.347 -0.266 -0.446 1.300 0.124 RESID 33 (E): 4.229 0.309 ----- -1.299 0.134 0.438 RESID 34 (Q): 3.301 0.222 ----- -2.344 1.371 0.271 RESID 35 (E): 1.630 0.110 -1.637 -2.002 0.436 0.419 RESID 36 (L): 7.311 0.031 ----- -1.256 0.296 0.675 RESID 38 (E): 1.775 0.258 -1.728 -3.005 -0.149 0.844 RESID 39 (L): 2.684 0.212 ----- -1.668 -0.456 0.105 RESID 40 (D): 2.480 0.191 ----- -1.688 ----- -0.118 RESID 41 (K): 1.228 0.066 ----- -0.642 ----- 0.122 RESID 42 (W): 1.751 0.207 -0.865 -1.822 0.524 0.363 RESID 43 (A): 0.887 0.009 -6.545 -0.906 0.181 0.250 RESID 44 (S): -1.650 0.046 0.069 -0.484 -0.296 0.499 RESID 45 (L): 1.575 2.012 ----- -0.022 -0.055 0.865 RESID 46 (W): -1.629 0.411 0.826 -2.223 -0.451 0.023 RESID 47 (N): 0.958 0.433 -0.857 0.140 0.635 -0.449 RESID 48 (W): 0.193 -0.183 ----- 1.104 0.557 0.683 RESID 49 (F): -1.320 0.019 -1.600 -1.322 1.120 0.649 RESID 50 (N): -0.454 0.180 -0.495 -3.183 -0.869 0.423 RESID 51 (I): 2.350 0.089 0.709 -1.848 -0.595 -0.227 RESID 52 (T): 3.967 0.011 0.043 0.332 -0.705 0.215 RESID 53 (N): -1.783 -0.076 -0.978 -1.019 0.470 0.603 RESID 54 (W): 0.839 -0.055 ----- 0.652 0.781 0.565 RESID 55 (L): -3.692 0.296 -0.328 -1.472 -0.327 0.673 RESID 56 (W): 0.829 0.089 -1.272 -1.205 -0.191 0.126 RESID 57 (Y): -3.014 -0.159 -1.236 -1.125 -0.414 -0.210 RESID 58 (I): 1.296 -0.053 -1.028 -0.153 -0.494 -0.353 DATA CS_STAT_INFO N RMS: 3.077 ppm Count: 54 Average Difference: -0.669 +/- 3.031 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 44 Average Difference: -0.172 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.348 ppm Count: 42 Average Difference: 0.111 +/- 1.359 ppm DATA CS_STAT_INFO CA RMS: 1.353 ppm Count: 54 Average Difference: 0.740 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 48 Average Difference: 0.015 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 54 Average Difference: -0.321 +/- 0.568 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 120.470 120.470 120.173 0.297 RESID 2 (Y): C 176.535 176.535 176.334 0.201 RESID 2 (Y): CA 55.995 55.995 57.163 -1.168 RESID 2 (Y): CB 37.313 37.313 39.217 -1.904 RESID 2 (Y): H 7.951 7.951 7.739 0.212 RESID 3 (I): N 118.307 118.307 116.118 2.189 RESID 3 (I): CA 58.968 58.968 61.761 -2.793 RESID 3 (I): CB 38.074 38.074 36.474 1.600 RESID 3 (I): H 8.381 8.381 8.070 0.311 RESID 5 (E): N 118.785 118.785 121.401 -2.616 RESID 5 (E): HA 4.255 4.255 4.308 -0.053 RESID 5 (E): C 176.267 176.267 175.885 0.382 RESID 5 (E): CA 55.959 55.959 55.948 0.011 RESID 5 (E): CB 30.034 30.034 29.886 0.148 RESID 5 (E): H 7.710 7.710 8.645 -0.935 RESID 6 (A): N 131.546 131.546 123.253 8.293 RESID 6 (A): HA 3.575 3.575 4.176 -0.601 RESID 6 (A): CA 50.959 50.959 51.914 -0.956 RESID 6 (A): CB 14.389 14.389 17.044 -2.655 RESID 6 (A): H 8.338 8.338 7.944 0.394 RESID 8 (R): N 126.915 126.915 124.058 2.857 RESID 8 (R): HA 4.070 4.070 4.719 -0.649 RESID 8 (R): C 175.110 175.110 175.318 -0.208 RESID 8 (R): CA 54.699 54.699 54.808 -0.109 RESID 8 (R): CB 28.078 28.078 30.515 -2.437 RESID 8 (R): H 8.725 8.725 8.351 0.374 RESID 9 (D): N 123.653 123.653 124.397 -0.744 RESID 9 (D): C 178.015 178.015 177.311 0.704 RESID 9 (D): CA 52.747 52.747 54.376 -1.629 RESID 9 (D): CB 40.844 40.844 41.630 -0.786 RESID 9 (D): H 8.432 8.432 8.878 -0.446 RESID 10 (G): N 111.908 111.908 108.992 2.916 RESID 10 (G): C 174.822 174.822 174.232 0.590 RESID 10 (G): CA 45.244 45.244 45.428 -0.184 RESID 10 (G): H 9.727 9.727 8.741 0.986 RESID 11 (Q): N 118.395 118.395 119.754 -1.359 RESID 11 (Q): C 174.711 174.711 174.271 0.440 RESID 11 (Q): CA 53.398 53.398 54.404 -1.006 RESID 11 (Q): CB 30.306 30.306 30.305 0.001 RESID 11 (Q): H 8.416 8.416 7.773 0.643 RESID 12 (A): N 121.020 121.020 123.695 -2.675 RESID 12 (A): HA 4.943 4.943 4.554 0.389 RESID 12 (A): C 177.990 177.990 175.288 2.702 RESID 12 (A): CA 50.511 50.511 51.055 -0.544 RESID 12 (A): CB 20.147 20.147 20.202 -0.055 RESID 12 (A): H 7.933 7.933 8.320 -0.387 RESID 13 (Y): N 121.755 121.755 117.367 4.388 RESID 13 (Y): C 175.519 175.519 173.609 1.910 RESID 13 (Y): CA 59.090 59.090 54.286 4.804 RESID 13 (Y): CB 43.180 43.180 40.447 2.733 RESID 13 (Y): H 9.575 9.575 8.228 1.347 RESID 14 (V): N 112.251 112.251 119.632 -7.381 RESID 14 (V): C 174.074 174.074 174.491 -0.417 RESID 14 (V): CA 59.090 59.090 59.215 -0.125 RESID 14 (V): CB 32.750 32.750 35.431 -2.680 RESID 14 (V): H 9.659 9.659 8.927 0.732 RESID 15 (R): N 124.657 124.657 121.912 2.745 RESID 15 (R): C 174.948 174.948 175.389 -0.441 RESID 15 (R): CA 53.520 53.520 55.001 -1.481 RESID 15 (R): CB 32.533 32.533 30.128 2.405 RESID 15 (R): H 8.503 8.503 8.328 0.175 RESID 16 (K): N 128.240 128.240 125.701 2.539 RESID 16 (K): C 175.974 175.974 175.737 0.237 RESID 16 (K): CA 55.776 55.776 55.424 0.352 RESID 16 (K): CB 36.553 36.553 35.277 1.276 RESID 16 (K): H 9.052 9.052 7.982 1.070 RESID 17 (D): N 130.562 130.562 126.444 4.118 RESID 17 (D): C 175.822 175.822 176.299 -0.477 RESID 17 (D): CA 56.447 56.447 55.055 1.392 RESID 17 (D): CB 40.192 40.192 40.432 -0.240 RESID 17 (D): H 10.886 10.886 9.092 1.794 RESID 18 (G): N 104.754 104.754 105.224 -0.470 RESID 18 (G): C 173.104 173.104 173.539 -0.435 RESID 18 (G): CA 45.244 45.244 45.106 0.138 RESID 18 (G): H 9.353 9.353 8.203 1.150 RESID 19 (E): N 117.501 117.501 118.985 -1.484 RESID 19 (E): HA 4.648 4.648 4.744 -0.096 RESID 19 (E): C 176.166 176.166 175.456 0.710 RESID 19 (E): CA 53.865 53.865 54.338 -0.473 RESID 19 (E): CB 33.130 33.130 32.846 0.284 RESID 19 (E): H 7.813 7.813 8.080 -0.267 RESID 20 (W): N 122.768 122.768 122.711 0.057 RESID 20 (W): HA 4.667 4.667 4.896 -0.229 RESID 20 (W): C 176.302 176.302 176.955 -0.653 RESID 20 (W): CA 55.878 55.878 56.796 -0.918 RESID 20 (W): CB 29.545 29.545 28.841 0.704 RESID 20 (W): H 9.094 9.094 8.702 0.392 RESID 21 (V): N 123.071 123.071 119.443 3.628 RESID 21 (V): HA 4.985 4.985 4.719 0.266 RESID 21 (V): C 175.640 175.640 175.371 0.269 RESID 21 (V): CA 59.537 59.537 59.903 -0.366 RESID 21 (V): CB 34.651 34.651 34.799 -0.148 RESID 21 (V): H 9.868 9.868 8.193 1.675 RESID 22 (L): N 127.193 127.193 126.589 0.604 RESID 22 (L): HA 4.422 4.422 4.508 -0.086 RESID 22 (L): C 179.268 179.268 177.941 1.327 RESID 22 (L): CA 55.634 55.634 55.732 -0.098 RESID 22 (L): CB 41.279 41.279 41.430 -0.151 RESID 22 (L): H 8.812 8.812 8.856 -0.044 RESID 23 (L): N 126.386 126.386 127.260 -0.874 RESID 23 (L): C 178.844 178.844 178.751 0.093 RESID 23 (L): CA 57.403 57.403 58.431 -1.028 RESID 23 (L): CB 41.061 41.061 41.977 -0.916 RESID 23 (L): H 8.562 8.562 8.140 0.422 RESID 24 (S): N 113.100 113.100 112.836 0.264 RESID 24 (S): HA 4.621 4.621 4.126 0.495 RESID 24 (S): C 176.676 176.676 176.475 0.201 RESID 24 (S): CA 60.960 60.960 61.293 -0.333 RESID 24 (S): CB 61.650 61.650 62.709 -1.059 RESID 24 (S): H 9.098 9.098 8.703 0.395 RESID 25 (T): N 116.715 116.715 114.777 1.938 RESID 25 (T): HA 3.915 3.915 4.144 -0.229 RESID 25 (T): CA 64.599 64.599 64.934 -0.335 RESID 25 (T): CB 68.657 68.657 68.854 -0.197 RESID 25 (T): H 7.238 7.238 7.709 -0.471 RESID 26 (F): N 118.488 118.488 121.657 -3.169 RESID 26 (F): HA 4.110 4.110 4.360 -0.250 RESID 26 (F): C 176.181 176.181 176.537 -0.356 RESID 26 (F): CA 58.627 58.627 60.589 -1.962 RESID 26 (F): CB 39.793 39.793 39.416 0.377 RESID 26 (F): H 7.945 7.945 8.171 -0.226 RESID 27 (L): N 118.525 118.525 118.077 0.448 RESID 27 (L): HA 4.523 4.523 4.159 0.364 RESID 27 (L): C 177.752 177.752 177.998 -0.246 RESID 27 (L): CA 54.679 54.679 55.619 -0.940 RESID 27 (L): CB 41.333 41.333 42.274 -0.941 RESID 27 (L): H 7.290 7.290 7.562 -0.272 RESID 28 (G): N 108.823 108.823 104.715 4.108 RESID 28 (G): C 174.630 174.630 174.252 0.378 RESID 28 (G): CA 45.374 45.374 45.722 -0.348 RESID 28 (G): H 8.242 8.242 8.238 0.004 RESID 29 (S): N 116.210 116.210 114.889 1.321 RESID 29 (S): HA 4.626 4.626 4.591 0.035 RESID 29 (S): C 175.312 175.312 174.101 1.211 RESID 29 (S): CA 57.992 57.992 57.510 0.482 RESID 29 (S): CB 63.605 63.605 63.803 -0.198 RESID 29 (S): H 8.310 8.310 7.868 0.442 RESID 30 (S): N 118.892 118.892 118.789 0.103 RESID 30 (S): HA 4.597 4.597 4.417 0.180 RESID 30 (S): C 175.479 175.479 174.965 0.514 RESID 30 (S): CA 58.582 58.582 58.239 0.343 RESID 30 (S): CB 63.605 63.605 61.310 2.295 RESID 30 (S): H 8.593 8.593 8.560 0.033 RESID 31 (G): N 111.354 111.354 110.148 1.206 RESID 31 (G): C 174.428 174.428 174.626 -0.198 RESID 31 (G): CA 45.456 45.456 45.650 -0.194 RESID 31 (G): H 8.584 8.584 8.522 0.062 RESID 32 (N): N 119.486 119.486 112.456 7.030 RESID 32 (N): HA 4.817 4.817 4.204 0.613 RESID 32 (N): C 175.928 175.928 175.416 0.512 RESID 32 (N): CA 53.215 53.215 55.012 -1.797 RESID 32 (N): CB 38.780 38.780 37.033 1.747 RESID 32 (N): H 8.393 8.393 8.473 -0.080 RESID 33 (E): N 122.031 122.031 117.730 4.301 RESID 33 (E): HA 4.271 4.271 3.941 0.330 RESID 33 (E): CA 57.426 57.426 58.511 -1.085 RESID 33 (E): CB 29.328 29.328 29.633 -0.305 RESID 33 (E): H 8.711 8.711 7.696 1.015 RESID 34 (Q): N 120.866 120.866 117.048 3.818 RESID 34 (Q): HA 4.271 4.271 4.018 0.253 RESID 34 (Q): CA 56.226 56.226 58.994 -2.768 RESID 34 (Q): CB 28.839 28.839 28.235 0.604 RESID 34 (Q): H 8.438 8.438 8.244 0.194 RESID 35 (E): N 122.323 122.323 121.702 0.621 RESID 35 (E): HA 4.319 4.319 4.187 0.132 RESID 35 (E): C 177.176 177.176 178.493 -1.317 RESID 35 (E): CA 56.996 56.996 58.679 -1.683 RESID 35 (E): CB 29.545 29.545 29.386 0.159 RESID 35 (E): H 8.424 8.424 8.406 0.018 RESID 36 (L): N 122.904 122.904 116.044 6.860 RESID 36 (L): HA 4.319 4.319 4.264 0.055 RESID 36 (L): CA 55.898 55.898 57.236 -1.339 RESID 36 (L): CB 41.496 41.496 41.168 0.328 RESID 36 (L): H 8.342 8.342 7.723 0.619 RESID 38 (E): N 121.931 121.931 120.207 1.724 RESID 38 (E): HA 4.396 4.396 3.998 0.398 RESID 38 (E): C 177.318 177.318 179.023 -1.705 RESID 38 (E): CA 56.366 56.366 59.753 -3.387 RESID 38 (E): CB 29.328 29.328 30.032 -0.704 RESID 38 (E): H 8.342 8.342 7.627 0.715 RESID 39 (L): N 123.317 123.317 120.052 3.265 RESID 39 (L): HA 4.348 4.348 4.097 0.251 RESID 39 (L): CA 56.833 56.833 58.562 -1.729 RESID 39 (L): CB 41.387 41.387 41.900 -0.513 RESID 39 (L): H 8.342 8.342 8.561 -0.219 RESID 40 (D): N 119.726 119.726 116.912 2.814 RESID 40 (D): HA 4.571 4.571 4.333 0.238 RESID 40 (D): CA 55.589 55.589 57.629 -2.040 RESID 40 (D): H 8.530 8.530 8.772 -0.242 RESID 41 (K): N 121.200 121.200 119.629 1.571 RESID 41 (K): HA 4.164 4.164 4.026 0.138 RESID 41 (K): CA 58.220 58.220 58.889 -0.669 RESID 41 (K): H 8.145 8.145 7.664 0.481 RESID 42 (W): N 120.615 120.615 118.556 2.059 RESID 42 (W): HA 4.597 4.597 4.321 0.276 RESID 42 (W): C 177.641 177.641 178.431 -0.790 RESID 42 (W): CA 58.561 58.561 60.715 -2.154 RESID 42 (W): CB 28.839 28.839 28.305 0.534 RESID 42 (W): H 8.025 8.025 7.727 0.298 RESID 43 (A): N 122.056 122.056 120.779 1.277 RESID 43 (A): HA 4.140 4.140 4.067 0.073 RESID 43 (A): C 172.776 172.776 179.277 -6.501 RESID 43 (A): CA 54.864 54.864 55.495 -0.631 RESID 43 (A): CB 17.974 17.974 17.882 0.092 RESID 43 (A): H 8.199 8.199 8.084 0.115 RESID 44 (S): N 113.378 113.378 115.187 -1.809 RESID 44 (S): HA 4.376 4.376 4.204 0.172 RESID 44 (S): C 176.767 176.767 176.571 0.196 RESID 44 (S): CA 60.980 60.980 61.613 -0.633 RESID 44 (S): CB 62.410 62.410 62.767 -0.357 RESID 44 (S): H 8.210 8.210 7.590 0.620 RESID 45 (L): N 123.425 123.425 122.002 1.423 RESID 45 (L): HA 4.194 4.194 2.465 1.729 RESID 45 (L): CA 57.606 57.606 57.898 -0.292 RESID 45 (L): CB 41.170 41.170 41.169 0.001 RESID 45 (L): H 7.906 7.906 7.043 0.863 RESID 46 (W): N 118.572 118.572 120.931 -2.359 RESID 46 (W): HA 4.655 4.655 4.267 0.388 RESID 46 (W): C 177.838 177.838 177.321 0.517 RESID 46 (W): CA 58.907 58.907 61.038 -2.131 RESID 46 (W): CB 29.219 29.219 29.926 -0.707 RESID 46 (W): H 8.043 8.043 8.070 -0.027 RESID 47 (N): N 116.564 116.564 116.677 -0.113 RESID 47 (N): HA 4.626 4.626 4.679 -0.053 RESID 47 (N): C 176.904 176.904 176.799 0.105 RESID 47 (N): CA 55.045 55.045 55.083 -0.038 RESID 47 (N): CB 38.563 38.563 37.876 0.688 RESID 47 (N): H 8.174 8.174 8.762 -0.588 RESID 48 (W): N 121.421 121.421 119.097 2.324 RESID 48 (W): HA 4.367 4.367 4.564 -0.197 RESID 48 (W): CA 59.517 59.517 57.309 2.208 RESID 48 (W): CB 28.893 28.893 28.979 -0.086 RESID 48 (W): H 8.145 8.145 6.999 1.146 RESID 49 (F): N 118.299 118.299 119.459 -1.160 RESID 49 (F): HA 4.252 4.252 4.064 0.188 RESID 49 (F): C 175.565 175.565 177.074 -1.509 RESID 49 (F): CA 58.887 58.887 60.134 -1.247 RESID 49 (F): CB 38.671 38.671 37.194 1.477 RESID 49 (F): H 8.036 8.036 7.278 0.758 RESID 50 (N): N 118.836 118.836 118.556 0.280 RESID 50 (N): HA 4.626 4.626 4.162 0.464 RESID 50 (N): C 176.439 176.439 176.498 -0.059 RESID 50 (N): CA 53.215 53.215 56.073 -2.858 RESID 50 (N): CB 38.128 38.128 38.404 -0.276 RESID 50 (N): H 7.795 7.795 7.391 0.404 RESID 51 (I): N 120.218 120.218 119.619 0.599 RESID 51 (I): HA 3.791 3.791 3.329 0.462 RESID 51 (I): C 177.202 177.202 176.846 0.356 RESID 51 (I): CA 63.102 63.102 64.694 -1.591 RESID 51 (I): CB 37.367 37.367 37.071 0.296 RESID 51 (I): H 8.147 8.147 8.395 -0.248 RESID 52 (T): N 115.352 115.352 113.234 2.118 RESID 52 (T): HA 4.031 4.031 4.091 -0.060 RESID 52 (T): C 176.095 176.095 176.821 -0.726 RESID 52 (T): CA 65.148 65.148 65.997 -0.849 RESID 52 (T): CB 68.277 68.277 68.590 -0.312 RESID 52 (T): H 8.009 8.009 7.631 0.378 RESID 53 (N): N 119.874 119.874 120.374 -0.500 RESID 53 (N): HA 4.636 4.636 4.509 0.127 RESID 53 (N): C 176.530 176.530 177.714 -1.184 RESID 53 (N): CA 54.457 54.457 56.166 -1.709 RESID 53 (N): CB 37.802 37.802 38.756 -0.954 RESID 53 (N): H 7.972 7.972 7.495 0.477 RESID 54 (W): N 120.192 120.192 120.106 0.086 RESID 54 (W): HA 4.655 4.655 4.794 -0.139 RESID 54 (W): CA 58.643 58.643 57.808 0.835 RESID 54 (W): CB 29.165 29.165 28.235 0.930 RESID 54 (W): H 7.897 7.897 8.512 -0.615 RESID 55 (L): N 118.354 118.354 121.342 -2.988 RESID 55 (L): HA 4.088 4.088 4.020 0.068 RESID 55 (L): C 177.975 177.975 178.606 -0.631 RESID 55 (L): CA 56.470 56.470 58.782 -2.312 RESID 55 (L): CB 40.898 40.898 41.768 -0.870 RESID 55 (L): H 7.931 7.931 7.629 0.302 RESID 56 (W): N 118.335 118.335 116.897 1.438 RESID 56 (W): HA 4.367 4.367 4.370 -0.003 RESID 56 (W): C 176.863 176.863 178.372 -1.509 RESID 56 (W): CA 59.070 59.070 61.099 -2.029 RESID 56 (W): CB 28.839 28.839 28.941 -0.102 RESID 56 (W): H 7.665 7.665 7.936 -0.271 RESID 57 (Y): N 116.808 116.808 119.123 -2.315 RESID 57 (Y): HA 4.172 4.172 4.297 -0.125 RESID 57 (Y): C 176.085 176.085 177.357 -1.272 RESID 57 (Y): CA 59.865 59.865 60.819 -0.954 RESID 57 (Y): CB 38.563 38.563 39.200 -0.637 RESID 57 (Y): H 7.578 7.578 7.692 -0.114 RESID 58 (I): N 115.526 115.526 113.599 1.927 RESID 58 (I): HA 4.265 4.265 4.214 0.051 RESID 58 (I): C 174.782 174.782 176.045 -1.263 RESID 58 (I): CA 60.940 60.940 61.603 -0.663 RESID 58 (I): CB 38.182 38.182 38.801 -0.619 RESID 58 (I): H 7.586 7.586 8.416 -0.830 N HA C CA CB H RESID 3 (I): 2.189 ----- ----- -2.793 1.600 0.311 RESID 5 (E): -2.616 -0.053 0.382 0.011 0.148 -0.935 RESID 6 (A): 8.293 -0.601 ----- -0.956 -2.655 0.394 RESID 8 (R): 2.857 -0.649 -0.208 -0.109 -2.437 0.374 RESID 9 (D): -0.744 ----- 0.704 -1.629 -0.786 -0.446 RESID 10 (G): 2.916 ----- 0.590 -0.184 ----- 0.986 RESID 11 (Q): -1.359 ----- 0.440 -1.006 0.001 0.643 RESID 12 (A): -2.675 0.389 2.702 -0.544 -0.055 -0.387 RESID 13 (Y): 4.388 ----- 1.910 4.804 2.733 1.347 RESID 14 (V): -7.381 ----- -0.417 -0.125 -2.680 0.732 RESID 15 (R): 2.745 ----- -0.441 -1.481 2.405 0.175 RESID 16 (K): 2.539 ----- 0.237 0.352 1.276 1.070 RESID 17 (D): 4.118 ----- -0.477 1.392 -0.240 1.794 RESID 18 (G): -0.470 ----- -0.435 0.138 ----- 1.150 RESID 19 (E): -1.484 -0.096 0.710 -0.473 0.284 -0.267 RESID 20 (W): 0.057 -0.229 -0.653 -0.918 0.704 0.392 RESID 21 (V): 3.628 0.266 0.269 -0.366 -0.148 1.675 RESID 22 (L): 0.604 -0.086 1.327 -0.098 -0.151 -0.044 RESID 23 (L): -0.874 ----- 0.093 -1.028 -0.916 0.422 RESID 24 (S): 0.264 0.495 0.201 -0.333 -1.059 0.395 RESID 25 (T): 1.938 -0.229 ----- -0.335 -0.197 -0.471 RESID 26 (F): -3.169 -0.250 -0.356 -1.962 0.377 -0.226 RESID 27 (L): 0.448 0.364 -0.246 -0.940 -0.941 -0.272 RESID 28 (G): 4.108 ----- 0.378 -0.348 ----- 0.004 RESID 29 (S): 1.321 0.035 1.211 0.482 -0.198 0.442 RESID 30 (S): 0.103 0.180 0.514 0.343 2.295 0.033 RESID 31 (G): 1.206 ----- -0.198 -0.194 ----- 0.062 RESID 32 (N): 7.030 0.613 0.512 -1.797 1.747 -0.080 RESID 33 (E): 4.301 0.330 ----- -1.085 -0.305 1.015 RESID 34 (Q): 3.818 0.253 ----- -2.768 0.604 0.194 RESID 35 (E): 0.621 0.132 -1.317 -1.683 0.159 0.018 RESID 36 (L): 6.860 0.055 ----- -1.339 0.328 0.619 RESID 38 (E): 1.724 0.398 -1.705 -3.387 -0.704 0.715 RESID 39 (L): 3.265 0.251 ----- -1.729 -0.513 -0.219 RESID 40 (D): 2.814 0.238 ----- -2.040 ----- -0.242 RESID 41 (K): 1.571 0.138 ----- -0.669 ----- 0.481 RESID 42 (W): 2.059 0.276 -0.790 -2.154 0.534 0.298 RESID 43 (A): 1.277 0.073 -6.501 -0.631 0.092 0.115 RESID 44 (S): -1.809 0.172 0.196 -0.633 -0.357 0.620 RESID 45 (L): 1.423 1.729 ----- -0.292 0.001 0.863 RESID 46 (W): -2.359 0.388 0.517 -2.131 -0.707 -0.027 RESID 47 (N): -0.113 -0.053 0.105 -0.038 0.688 -0.588 RESID 48 (W): 2.324 -0.197 ----- 2.208 -0.086 1.146 RESID 49 (F): -1.160 0.188 -1.509 -1.247 1.477 0.758 RESID 50 (N): 0.280 0.464 -0.059 -2.858 -0.276 0.404 RESID 51 (I): 0.599 0.462 0.356 -1.591 0.296 -0.248 RESID 52 (T): 2.118 -0.060 -0.726 -0.849 -0.312 0.378 RESID 53 (N): -0.500 0.127 -1.184 -1.709 -0.954 0.477 RESID 54 (W): 0.086 -0.139 ----- 0.835 0.930 -0.615 RESID 55 (L): -2.988 0.068 -0.631 -2.312 -0.870 0.302 RESID 56 (W): 1.438 -0.003 -1.509 -2.029 -0.102 -0.271 RESID 57 (Y): -2.315 -0.125 -1.272 -0.954 -0.637 -0.114 RESID 58 (I): 1.927 0.051 -1.263 -0.663 -0.619 -0.830 DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 54 Average Difference: -1.066 +/- 2.760 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 44 Average Difference: -0.165 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.348 ppm Count: 42 Average Difference: 0.199 +/- 1.349 ppm DATA CS_STAT_INFO CA RMS: 1.535 ppm Count: 54 Average Difference: 0.797 +/- 1.325 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 48 Average Difference: 0.044 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 54 Average Difference: -0.273 +/- 0.593 ppm