For BMRB entry 19892: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (S): N 123.587 123.587 119.032 4.555 RESID 3 (S): H 9.031 9.031 8.149 0.882 RESID 4 (T): N 116.754 116.754 118.033 -1.279 RESID 4 (T): H 8.556 8.556 8.291 0.265 RESID 5 (V): N 128.336 128.336 125.322 3.014 RESID 5 (V): H 8.817 8.817 8.916 -0.099 RESID 6 (T): N 115.974 115.974 122.102 -6.128 RESID 6 (T): H 8.968 8.968 8.040 0.928 RESID 7 (G): N 105.889 105.889 111.412 -5.523 RESID 7 (G): H 8.766 8.766 7.855 0.911 RESID 8 (G): N 105.854 105.854 106.678 -0.824 RESID 8 (G): H 9.126 9.126 7.338 1.788 RESID 9 (Y): N 121.078 121.078 122.292 -1.214 RESID 9 (Y): H 8.308 8.308 7.749 0.559 RESID 11 (Q): N 121.317 121.317 123.841 -2.524 RESID 11 (Q): H 8.262 8.262 7.293 0.969 RESID 12 (S): N 123.836 123.836 116.258 7.578 RESID 12 (S): H 9.194 9.194 8.097 1.097 RESID 13 (D): N 124.275 124.275 121.759 2.516 RESID 13 (D): H 9.099 9.099 8.106 0.993 RESID 14 (A): N 128.864 128.864 124.234 4.630 RESID 14 (A): H 8.660 8.660 8.248 0.412 RESID 15 (Q): H 8.316 8.316 8.211 0.105 RESID 16 (G): N 112.489 112.489 112.065 0.424 RESID 16 (G): H 8.701 8.701 8.692 0.009 RESID 17 (Q): N 119.022 119.022 118.957 0.065 RESID 17 (Q): H 8.111 8.111 7.557 0.554 RESID 18 (M): N 120.328 120.328 121.632 -1.304 RESID 18 (M): H 8.657 8.657 8.453 0.204 RESID 19 (N): N 117.284 117.284 121.944 -4.660 RESID 19 (N): H 8.009 8.009 8.672 -0.663 RESID 20 (K): N 121.136 121.136 121.380 -0.244 RESID 20 (K): H 8.548 8.548 8.270 0.278 RESID 21 (M): N 119.903 119.903 115.640 4.263 RESID 21 (M): H 8.618 8.618 7.733 0.885 RESID 22 (G): N 111.196 111.196 106.518 4.678 RESID 22 (G): H 8.501 8.501 7.967 0.534 RESID 23 (G): N 109.325 109.325 109.911 -0.586 RESID 23 (G): H 8.092 8.092 7.332 0.760 RESID 24 (F): N 120.147 120.147 119.916 0.231 RESID 24 (F): H 9.306 9.306 7.954 1.352 RESID 25 (N): N 118.392 118.392 125.596 -7.204 RESID 25 (N): H 8.516 8.516 7.503 1.013 RESID 26 (L): N 125.392 125.392 126.441 -1.049 RESID 26 (L): H 9.381 9.381 8.070 1.311 RESID 27 (K): N 117.292 117.292 124.394 -7.102 RESID 27 (K): H 8.886 8.886 7.985 0.901 RESID 28 (Y): N 120.230 120.230 121.925 -1.695 RESID 28 (Y): H 8.358 8.358 8.483 -0.125 RESID 29 (R): N 129.080 129.080 121.571 7.509 RESID 29 (R): H 8.503 8.503 8.541 -0.038 RESID 30 (Y): N 126.838 126.838 125.964 0.874 RESID 30 (Y): H 8.891 8.891 8.307 0.584 RESID 31 (E): N 128.005 128.005 125.417 2.588 RESID 31 (E): H 8.202 8.202 7.612 0.590 RESID 32 (E): N 122.404 122.404 121.411 0.993 RESID 32 (E): H 9.137 9.137 8.480 0.657 RESID 33 (D): N 121.672 121.672 123.349 -1.677 RESID 33 (D): H 8.599 8.599 8.750 -0.151 RESID 35 (S): N 113.001 113.001 112.406 0.595 RESID 35 (S): H 7.363 7.363 7.642 -0.279 RESID 37 (L): N 123.171 123.171 122.893 0.278 RESID 37 (L): H 8.027 8.027 7.589 0.438 RESID 38 (G): N 115.826 115.826 113.112 2.714 RESID 38 (G): H 9.050 9.050 8.062 0.988 RESID 39 (V): N 117.450 117.450 124.575 -7.125 RESID 39 (V): H 8.082 8.082 7.926 0.156 RESID 40 (I): N 125.944 125.944 121.487 4.457 RESID 40 (I): H 9.229 9.229 8.324 0.905 RESID 41 (G): N 111.187 111.187 110.193 0.994 RESID 41 (G): H 9.112 9.112 8.390 0.722 RESID 42 (S): N 116.459 116.459 120.192 -3.733 RESID 42 (S): H 9.282 9.282 8.905 0.377 RESID 43 (F): N 128.932 128.932 122.920 6.012 RESID 43 (F): H 9.335 9.335 8.538 0.797 RESID 44 (T): N 126.670 126.670 117.438 9.232 RESID 44 (T): H 8.685 8.685 8.253 0.432 RESID 45 (Y): N 125.515 125.515 128.316 -2.801 RESID 45 (Y): H 8.176 8.176 8.321 -0.145 RESID 46 (T): N 117.315 117.315 123.853 -6.538 RESID 46 (T): H 8.574 8.574 8.276 0.298 RESID 47 (E): N 111.930 111.930 121.743 -9.813 RESID 47 (E): H 8.338 8.338 7.991 0.347 RESID 49 (S): N 123.107 123.107 118.618 4.489 RESID 49 (S): H 8.611 8.611 8.608 0.003 RESID 52 (A): N 127.376 127.376 125.169 2.207 RESID 52 (A): H 8.512 8.512 8.513 -0.001 RESID 55 (G): N 110.790 110.790 109.830 0.960 RESID 55 (G): H 8.245 8.245 8.187 0.058 RESID 56 (D): N 120.332 120.332 119.152 1.180 RESID 56 (D): H 7.848 7.848 8.398 -0.550 RESID 57 (Y): N 121.702 121.702 121.499 0.203 RESID 57 (Y): H 8.313 8.313 7.647 0.666 RESID 58 (N): N 122.198 122.198 123.336 -1.138 RESID 58 (N): H 8.360 8.360 7.830 0.530 RESID 59 (K): N 121.010 121.010 124.544 -3.534 RESID 59 (K): H 8.276 8.276 8.707 -0.431 RESID 60 (N): N 123.086 123.086 114.751 8.335 RESID 60 (N): H 8.397 8.397 7.893 0.504 RESID 61 (Q): N 120.020 120.020 116.708 3.312 RESID 61 (Q): H 8.499 8.499 7.826 0.673 RESID 62 (Y): N 123.137 123.137 123.706 -0.569 RESID 62 (Y): H 8.650 8.650 8.029 0.621 RESID 63 (Y): N 123.929 123.929 129.571 -5.642 RESID 63 (Y): H 8.381 8.381 7.917 0.464 RESID 64 (G): N 106.738 106.738 111.334 -4.596 RESID 64 (G): H 8.704 8.704 7.528 1.176 RESID 65 (I): N 128.892 128.892 117.262 11.630 RESID 65 (I): H 9.140 9.140 8.033 1.107 RESID 66 (T): N 115.392 115.392 113.948 1.444 RESID 66 (T): H 9.025 9.025 8.018 1.007 RESID 67 (A): N 118.885 118.885 125.238 -6.353 RESID 67 (A): H 9.387 9.387 8.276 1.111 RESID 68 (G): N 103.875 103.875 105.768 -1.893 RESID 68 (G): H 9.016 9.016 7.790 1.226 RESID 70 (A): N 120.214 120.214 120.179 0.035 RESID 70 (A): H 7.875 7.875 8.093 -0.218 RESID 71 (Y): N 125.130 125.130 122.510 2.620 RESID 71 (Y): H 9.786 9.786 8.800 0.986 RESID 72 (R): N 131.150 131.150 126.510 4.640 RESID 72 (R): H 8.860 8.860 7.949 0.911 RESID 73 (I): N 129.066 129.066 128.557 0.509 RESID 73 (I): H 8.475 8.475 8.573 -0.098 RESID 77 (A): N 124.611 124.611 123.393 1.218 RESID 77 (A): H 7.817 7.817 7.556 0.261 RESID 78 (S): N 112.605 112.605 118.572 -5.967 RESID 78 (S): H 8.195 8.195 8.147 0.048 RESID 79 (I): N 119.871 119.871 118.726 1.145 RESID 79 (I): H 9.072 9.072 8.367 0.705 RESID 80 (Y): N 119.773 119.773 122.065 -2.292 RESID 80 (Y): H 8.439 8.439 8.073 0.366 RESID 81 (G): N 105.795 105.795 106.155 -0.360 RESID 81 (G): H 8.135 8.135 7.974 0.161 RESID 82 (V): N 111.057 111.057 114.544 -3.487 RESID 82 (V): H 8.553 8.553 8.599 -0.046 RESID 83 (V): N 113.157 113.157 124.094 -10.937 RESID 83 (V): H 9.021 9.021 8.091 0.930 RESID 84 (G): N 107.838 107.838 113.656 -5.818 RESID 84 (G): H 8.593 8.593 7.945 0.648 RESID 85 (V): N 122.494 122.494 115.979 6.515 RESID 85 (V): H 8.977 8.977 7.891 1.085 RESID 86 (G): N 113.663 113.663 105.012 8.651 RESID 86 (G): H 8.871 8.871 7.545 1.326 RESID 87 (Y): N 123.276 123.276 118.797 4.479 RESID 87 (Y): H 9.213 9.213 8.865 0.348 RESID 89 (K): N 122.370 122.370 127.402 -5.032 RESID 89 (K): H 8.130 8.130 7.509 0.621 RESID 91 (Q): N 121.297 121.297 118.243 3.054 RESID 91 (Q): H 8.374 8.374 8.903 -0.529 RESID 95 (Y): N 123.254 123.254 119.753 3.501 RESID 95 (Y): H 8.263 8.263 7.442 0.821 RESID 98 (Y): N 122.383 122.383 116.800 5.583 RESID 98 (Y): H 8.110 8.110 7.757 0.353 RESID 99 (K): N 122.511 122.511 119.403 3.108 RESID 99 (K): H 8.019 8.019 7.509 0.510 RESID 102 (T): N 113.735 113.735 115.826 -2.091 RESID 102 (T): H 8.167 8.167 8.336 -0.169 RESID 103 (S): N 119.198 119.198 120.420 -1.222 RESID 103 (S): H 8.381 8.381 8.541 -0.160 RESID 104 (D): N 122.272 122.272 128.043 -5.771 RESID 104 (D): H 8.203 8.203 8.481 -0.278 RESID 105 (Y): N 116.595 116.595 121.394 -4.799 RESID 105 (Y): H 8.636 8.636 7.975 0.661 RESID 106 (G): N 108.162 108.162 105.873 2.289 RESID 106 (G): H 9.253 9.253 7.578 1.675 RESID 107 (F): N 121.007 121.007 117.499 3.508 RESID 107 (F): H 8.777 8.777 7.910 0.867 RESID 109 (Y): N 117.796 117.796 122.179 -4.383 RESID 109 (Y): H 8.596 8.596 8.069 0.527 RESID 110 (G): N 105.777 105.777 109.058 -3.281 RESID 110 (G): H 9.008 9.008 7.338 1.670 RESID 111 (A): N 118.846 118.846 119.333 -0.487 RESID 111 (A): H 8.492 8.492 7.126 1.366 RESID 112 (G): N 105.658 105.658 104.668 0.990 RESID 112 (G): H 7.893 7.893 7.206 0.687 RESID 113 (L): N 116.176 116.176 113.913 2.263 RESID 113 (L): H 9.009 9.009 8.409 0.600 RESID 114 (Q): N 115.313 115.313 119.643 -4.330 RESID 114 (Q): H 7.930 7.930 8.453 -0.523 RESID 116 (N): N 119.872 119.872 121.047 -1.175 RESID 116 (N): H 9.498 9.498 7.483 2.015 RESID 118 (M): N 109.702 109.702 118.708 -9.006 RESID 118 (M): H 7.330 7.330 7.517 -0.187 RESID 119 (E): N 120.422 120.422 122.052 -1.630 RESID 119 (E): H 9.090 9.090 8.754 0.336 RESID 120 (N): N 111.509 111.509 113.743 -2.234 RESID 120 (N): H 8.385 8.385 8.308 0.077 RESID 121 (V): N 117.347 117.347 119.310 -1.963 RESID 121 (V): H 7.551 7.551 7.058 0.493 RESID 122 (A): N 126.585 126.585 126.732 -0.147 RESID 122 (A): H 8.209 8.209 8.098 0.111 RESID 123 (L): N 120.129 120.129 124.233 -4.104 RESID 123 (L): H 9.050 9.050 8.210 0.840 RESID 124 (D): N 126.759 126.759 123.449 3.310 RESID 124 (D): H 8.603 8.603 7.930 0.673 RESID 125 (F): N 122.992 122.992 117.640 5.352 RESID 125 (F): H 8.705 8.705 8.459 0.246 RESID 126 (S): N 118.579 118.579 116.069 2.510 RESID 126 (S): H 9.364 9.364 8.653 0.711 RESID 129 (Q): N 128.676 128.676 121.547 7.129 RESID 129 (Q): H 9.398 9.398 8.287 1.111 RESID 131 (R): N 126.760 126.760 127.430 -0.670 RESID 131 (R): H 7.826 7.826 8.140 -0.314 RESID 132 (I): N 129.144 129.144 126.427 2.717 RESID 132 (I): H 8.799 8.799 9.044 -0.245 RESID 133 (R): N 127.114 127.114 121.780 5.334 RESID 133 (R): H 9.414 9.414 8.577 0.837 RESID 135 (V): N 124.503 124.503 122.120 2.383 RESID 135 (V): H 8.307 8.307 7.081 1.226 RESID 136 (D): N 127.436 127.436 127.174 0.262 RESID 136 (D): H 8.001 8.001 8.107 -0.106 RESID 137 (V): N 123.910 123.910 120.378 3.532 RESID 137 (V): H 8.756 8.756 8.159 0.597 RESID 138 (G): N 116.455 116.455 110.594 5.861 RESID 138 (G): H 8.349 8.349 8.275 0.074 RESID 139 (T): N 124.794 124.794 121.465 3.329 RESID 139 (T): H 8.727 8.727 8.366 0.361 RESID 141 (I): N 124.275 124.275 121.220 3.055 RESID 141 (I): H 9.099 9.099 8.108 0.991 RESID 142 (A): N 127.355 127.355 128.213 -0.858 RESID 142 (A): H 8.499 8.499 8.104 0.395 RESID 143 (G): N 108.725 108.725 107.641 1.084 RESID 143 (G): H 9.570 9.570 8.198 1.372 RESID 144 (V): N 114.300 114.300 116.984 -2.684 RESID 144 (V): H 8.868 8.868 8.155 0.713 RESID 145 (G): N 107.482 107.482 106.556 0.926 RESID 145 (G): H 8.718 8.718 8.218 0.500 RESID 146 (Y): N 121.832 121.832 122.820 -0.988 RESID 146 (Y): H 8.411 8.411 9.024 -0.613 RESID 147 (R): N 130.069 130.069 124.062 6.007 RESID 147 (R): H 7.621 7.621 7.249 0.372 N HA C CA CB H RESID 4 (T): -1.279 ----- ----- ----- ----- 0.265 RESID 5 (V): 3.014 ----- ----- ----- ----- -0.099 RESID 6 (T): -6.128 ----- ----- ----- ----- 0.928 RESID 7 (G): -5.523 ----- ----- ----- ----- 0.911 RESID 8 (G): -0.824 ----- ----- ----- ----- 1.788 RESID 9 (Y): -1.214 ----- ----- ----- ----- 0.559 RESID 11 (Q): -2.524 ----- ----- ----- ----- 0.969 RESID 12 (S): 7.578 ----- ----- ----- ----- 1.097 RESID 13 (D): 2.516 ----- ----- ----- ----- 0.993 RESID 14 (A): 4.630 ----- ----- ----- ----- 0.412 RESID 15 (Q): ----- ----- ----- ----- ----- 0.105 RESID 16 (G): 0.424 ----- ----- ----- ----- 0.009 RESID 17 (Q): 0.065 ----- ----- ----- ----- 0.554 RESID 18 (M): -1.304 ----- ----- ----- ----- 0.204 RESID 19 (N): -4.660 ----- ----- ----- ----- -0.663 RESID 20 (K): -0.244 ----- ----- ----- ----- 0.278 RESID 21 (M): 4.263 ----- ----- ----- ----- 0.885 RESID 22 (G): 4.678 ----- ----- ----- ----- 0.534 RESID 23 (G): -0.586 ----- ----- ----- ----- 0.760 RESID 24 (F): 0.231 ----- ----- ----- ----- 1.352 RESID 25 (N): -7.204 ----- ----- ----- ----- 1.013 RESID 26 (L): -1.049 ----- ----- ----- ----- 1.311 RESID 27 (K): -7.102 ----- ----- ----- ----- 0.901 RESID 28 (Y): -1.695 ----- ----- ----- ----- -0.125 RESID 29 (R): 7.509 ----- ----- ----- ----- -0.038 RESID 30 (Y): 0.874 ----- ----- ----- ----- 0.584 RESID 31 (E): 2.588 ----- ----- ----- ----- 0.590 RESID 32 (E): 0.993 ----- ----- ----- ----- 0.657 RESID 33 (D): -1.677 ----- ----- ----- ----- -0.151 RESID 35 (S): 0.595 ----- ----- ----- ----- -0.279 RESID 37 (L): 0.278 ----- ----- ----- ----- 0.438 RESID 38 (G): 2.714 ----- ----- ----- ----- 0.988 RESID 39 (V): -7.125 ----- ----- ----- ----- 0.156 RESID 40 (I): 4.457 ----- ----- ----- ----- 0.905 RESID 41 (G): 0.994 ----- ----- ----- ----- 0.722 RESID 42 (S): -3.733 ----- ----- ----- ----- 0.377 RESID 43 (F): 6.012 ----- ----- ----- ----- 0.797 RESID 44 (T): 9.232 ----- ----- ----- ----- 0.432 RESID 45 (Y): -2.801 ----- ----- ----- ----- -0.145 RESID 46 (T): -6.538 ----- ----- ----- ----- 0.298 RESID 47 (E): -9.813 ----- ----- ----- ----- 0.347 RESID 49 (S): 4.489 ----- ----- ----- ----- 0.003 RESID 52 (A): 2.207 ----- ----- ----- ----- -0.001 RESID 55 (G): 0.960 ----- ----- ----- ----- 0.058 RESID 56 (D): 1.180 ----- ----- ----- ----- -0.550 RESID 57 (Y): 0.203 ----- ----- ----- ----- 0.666 RESID 58 (N): -1.138 ----- ----- ----- ----- 0.530 RESID 59 (K): -3.534 ----- ----- ----- ----- -0.431 RESID 60 (N): 8.335 ----- ----- ----- ----- 0.504 RESID 61 (Q): 3.312 ----- ----- ----- ----- 0.673 RESID 62 (Y): -0.569 ----- ----- ----- ----- 0.621 RESID 63 (Y): -5.642 ----- ----- ----- ----- 0.464 RESID 64 (G): -4.596 ----- ----- ----- ----- 1.176 RESID 65 (I): 11.630 ----- ----- ----- ----- 1.107 RESID 66 (T): 1.444 ----- ----- ----- ----- 1.007 RESID 67 (A): -6.353 ----- ----- ----- ----- 1.111 RESID 68 (G): -1.893 ----- ----- ----- ----- 1.226 RESID 70 (A): 0.035 ----- ----- ----- ----- -0.218 RESID 71 (Y): 2.620 ----- ----- ----- ----- 0.986 RESID 72 (R): 4.640 ----- ----- ----- ----- 0.911 RESID 73 (I): 0.509 ----- ----- ----- ----- -0.098 RESID 77 (A): 1.218 ----- ----- ----- ----- 0.261 RESID 78 (S): -5.967 ----- ----- ----- ----- 0.048 RESID 79 (I): 1.145 ----- ----- ----- ----- 0.705 RESID 80 (Y): -2.292 ----- ----- ----- ----- 0.366 RESID 81 (G): -0.360 ----- ----- ----- ----- 0.161 RESID 82 (V): -3.487 ----- ----- ----- ----- -0.046 RESID 83 (V): -10.937 ----- ----- ----- ----- 0.930 RESID 84 (G): -5.818 ----- ----- ----- ----- 0.648 RESID 85 (V): 6.515 ----- ----- ----- ----- 1.085 RESID 86 (G): 8.651 ----- ----- ----- ----- 1.326 RESID 87 (Y): 4.479 ----- ----- ----- ----- 0.348 RESID 89 (K): -5.032 ----- ----- ----- ----- 0.621 RESID 91 (Q): 3.054 ----- ----- ----- ----- -0.529 RESID 95 (Y): 3.501 ----- ----- ----- ----- 0.821 RESID 98 (Y): 5.583 ----- ----- ----- ----- 0.353 RESID 99 (K): 3.108 ----- ----- ----- ----- 0.510 RESID 102 (T): -2.091 ----- ----- ----- ----- -0.169 RESID 103 (S): -1.222 ----- ----- ----- ----- -0.160 RESID 104 (D): -5.771 ----- ----- ----- ----- -0.278 RESID 105 (Y): -4.799 ----- ----- ----- ----- 0.661 RESID 106 (G): 2.289 ----- ----- ----- ----- 1.675 RESID 107 (F): 3.508 ----- ----- ----- ----- 0.867 RESID 109 (Y): -4.383 ----- ----- ----- ----- 0.527 RESID 110 (G): -3.281 ----- ----- ----- ----- 1.670 RESID 111 (A): -0.487 ----- ----- ----- ----- 1.366 RESID 112 (G): 0.990 ----- ----- ----- ----- 0.687 RESID 113 (L): 2.263 ----- ----- ----- ----- 0.600 RESID 114 (Q): -4.330 ----- ----- ----- ----- -0.523 RESID 116 (N): -1.175 ----- ----- ----- ----- 2.015 RESID 118 (M): -9.006 ----- ----- ----- ----- -0.187 RESID 119 (E): -1.630 ----- ----- ----- ----- 0.336 RESID 120 (N): -2.234 ----- ----- ----- ----- 0.077 RESID 121 (V): -1.963 ----- ----- ----- ----- 0.493 RESID 122 (A): -0.147 ----- ----- ----- ----- 0.111 RESID 123 (L): -4.104 ----- ----- ----- ----- 0.840 RESID 124 (D): 3.310 ----- ----- ----- ----- 0.673 RESID 125 (F): 5.352 ----- ----- ----- ----- 0.246 RESID 126 (S): 2.510 ----- ----- ----- ----- 0.711 RESID 129 (Q): 7.129 ----- ----- ----- ----- 1.111 RESID 131 (R): -0.670 ----- ----- ----- ----- -0.314 RESID 132 (I): 2.717 ----- ----- ----- ----- -0.245 RESID 133 (R): 5.334 ----- ----- ----- ----- 0.837 RESID 135 (V): 2.383 ----- ----- ----- ----- 1.226 RESID 136 (D): 0.262 ----- ----- ----- ----- -0.106 RESID 137 (V): 3.532 ----- ----- ----- ----- 0.597 RESID 138 (G): 5.861 ----- ----- ----- ----- 0.074 RESID 139 (T): 3.329 ----- ----- ----- ----- 0.361 RESID 141 (I): 3.055 ----- ----- ----- ----- 0.991 RESID 142 (A): -0.858 ----- ----- ----- ----- 0.395 RESID 143 (G): 1.084 ----- ----- ----- ----- 1.372 RESID 144 (V): -2.684 ----- ----- ----- ----- 0.713 RESID 145 (G): 0.926 ----- ----- ----- ----- 0.500 RESID 146 (Y): -0.988 ----- ----- ----- ----- -0.613 RESID 147 (R): 6.007 ----- ----- ----- ----- 0.372 DATA CS_STAT_INFO N RMS: 4.284 ppm Count: 115 Average Difference: -0.230 +/- 4.297 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.746 ppm Count: 116 Average Difference: -0.512 +/- 0.545 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (S): N 123.587 123.587 117.797 5.790 RESID 3 (S): H 9.031 9.031 8.337 0.694 RESID 4 (T): N 116.754 116.754 122.000 -5.246 RESID 4 (T): H 8.556 8.556 8.210 0.346 RESID 5 (V): N 128.336 128.336 125.583 2.753 RESID 5 (V): H 8.817 8.817 8.943 -0.126 RESID 6 (T): N 115.974 115.974 122.143 -6.169 RESID 6 (T): H 8.968 8.968 8.035 0.933 RESID 7 (G): N 105.889 105.889 111.395 -5.506 RESID 7 (G): H 8.766 8.766 7.995 0.771 RESID 8 (G): N 105.854 105.854 106.760 -0.906 RESID 8 (G): H 9.126 9.126 7.770 1.356 RESID 9 (Y): N 121.078 121.078 119.705 1.373 RESID 9 (Y): H 8.308 8.308 7.946 0.362 RESID 11 (Q): N 121.317 121.317 124.769 -3.452 RESID 11 (Q): H 8.262 8.262 8.419 -0.157 RESID 12 (S): N 123.836 123.836 116.476 7.360 RESID 12 (S): H 9.194 9.194 8.155 1.039 RESID 13 (D): N 124.275 124.275 122.266 2.009 RESID 13 (D): H 9.099 9.099 7.829 1.270 RESID 14 (A): N 128.864 128.864 122.655 6.209 RESID 14 (A): H 8.660 8.660 8.426 0.234 RESID 15 (Q): H 8.316 8.316 8.885 -0.569 RESID 16 (G): N 112.489 112.489 112.132 0.357 RESID 16 (G): H 8.701 8.701 8.795 -0.094 RESID 17 (Q): N 119.022 119.022 119.259 -0.237 RESID 17 (Q): H 8.111 8.111 7.850 0.261 RESID 18 (M): N 120.328 120.328 119.960 0.368 RESID 18 (M): H 8.657 8.657 8.344 0.313 RESID 19 (N): N 117.284 117.284 120.881 -3.597 RESID 19 (N): H 8.009 8.009 8.112 -0.103 RESID 20 (K): N 121.136 121.136 121.016 0.120 RESID 20 (K): H 8.548 8.548 8.352 0.196 RESID 21 (M): N 119.903 119.903 117.005 2.898 RESID 21 (M): H 8.618 8.618 7.688 0.930 RESID 22 (G): N 111.196 111.196 106.869 4.327 RESID 22 (G): H 8.501 8.501 7.959 0.542 RESID 23 (G): N 109.325 109.325 111.580 -2.255 RESID 23 (G): H 8.092 8.092 8.084 0.008 RESID 24 (F): N 120.147 120.147 115.154 4.993 RESID 24 (F): H 9.306 9.306 7.522 1.784 RESID 25 (N): N 118.392 118.392 118.543 -0.151 RESID 25 (N): H 8.516 8.516 8.273 0.243 RESID 26 (L): N 125.392 125.392 125.920 -0.528 RESID 26 (L): H 9.381 9.381 8.094 1.287 RESID 27 (K): N 117.292 117.292 122.107 -4.815 RESID 27 (K): H 8.886 8.886 8.013 0.873 RESID 28 (Y): N 120.230 120.230 120.299 -0.069 RESID 28 (Y): H 8.358 8.358 8.476 -0.118 RESID 29 (R): N 129.080 129.080 122.832 6.248 RESID 29 (R): H 8.503 8.503 8.535 -0.032 RESID 30 (Y): N 126.838 126.838 126.141 0.697 RESID 30 (Y): H 8.891 8.891 8.393 0.498 RESID 31 (E): N 128.005 128.005 126.640 1.365 RESID 31 (E): H 8.202 8.202 7.751 0.451 RESID 32 (E): N 122.404 122.404 123.430 -1.026 RESID 32 (E): H 9.137 9.137 8.717 0.420 RESID 33 (D): N 121.672 121.672 126.129 -4.457 RESID 33 (D): H 8.599 8.599 8.776 -0.177 RESID 35 (S): N 113.001 113.001 110.810 2.191 RESID 35 (S): H 7.363 7.363 7.642 -0.279 RESID 37 (L): N 123.171 123.171 123.130 0.041 RESID 37 (L): H 8.027 8.027 7.551 0.477 RESID 38 (G): N 115.826 115.826 112.248 3.578 RESID 38 (G): H 9.050 9.050 7.970 1.080 RESID 39 (V): N 117.450 117.450 124.829 -7.379 RESID 39 (V): H 8.082 8.082 7.795 0.287 RESID 40 (I): N 125.944 125.944 125.850 0.094 RESID 40 (I): H 9.229 9.229 8.685 0.544 RESID 41 (G): N 111.187 111.187 111.651 -0.464 RESID 41 (G): H 9.112 9.112 8.867 0.245 RESID 42 (S): N 116.459 116.459 117.404 -0.945 RESID 42 (S): H 9.282 9.282 8.841 0.441 RESID 43 (F): N 128.932 128.932 126.400 2.532 RESID 43 (F): H 9.335 9.335 8.611 0.724 RESID 44 (T): N 126.670 126.670 123.106 3.564 RESID 44 (T): H 8.685 8.685 7.928 0.757 RESID 45 (Y): N 125.515 125.515 127.022 -1.507 RESID 45 (Y): H 8.176 8.176 7.667 0.509 RESID 46 (T): N 117.315 117.315 124.043 -6.728 RESID 46 (T): H 8.574 8.574 7.729 0.845 RESID 47 (E): N 111.930 111.930 123.523 -11.593 RESID 47 (E): H 8.338 8.338 8.054 0.284 RESID 49 (S): N 123.107 123.107 117.526 5.581 RESID 49 (S): H 8.611 8.611 8.513 0.098 RESID 52 (A): N 127.376 127.376 122.467 4.909 RESID 52 (A): H 8.512 8.512 7.921 0.591 RESID 55 (G): N 110.790 110.790 110.721 0.069 RESID 55 (G): H 8.245 8.245 8.767 -0.522 RESID 56 (D): N 120.332 120.332 119.168 1.164 RESID 56 (D): H 7.848 7.848 8.015 -0.167 RESID 57 (Y): N 121.702 121.702 122.225 -0.523 RESID 57 (Y): H 8.313 8.313 8.416 -0.103 RESID 58 (N): N 122.198 122.198 115.977 6.221 RESID 58 (N): H 8.360 8.360 8.300 0.060 RESID 59 (K): N 121.010 121.010 115.559 5.451 RESID 59 (K): H 8.276 8.276 7.748 0.528 RESID 60 (N): N 123.086 123.086 116.258 6.828 RESID 60 (N): H 8.397 8.397 8.038 0.359 RESID 61 (Q): N 120.020 120.020 120.785 -0.765 RESID 61 (Q): H 8.499 8.499 7.746 0.753 RESID 62 (Y): N 123.137 123.137 121.598 1.539 RESID 62 (Y): H 8.650 8.650 7.477 1.173 RESID 63 (Y): N 123.929 123.929 125.689 -1.760 RESID 63 (Y): H 8.381 8.381 8.380 0.001 RESID 64 (G): N 106.738 106.738 109.959 -3.221 RESID 64 (G): H 8.704 8.704 7.912 0.792 RESID 65 (I): N 128.892 128.892 127.119 1.773 RESID 65 (I): H 9.140 9.140 8.995 0.145 RESID 66 (T): N 115.392 115.392 117.238 -1.846 RESID 66 (T): H 9.025 9.025 8.714 0.311 RESID 67 (A): N 118.885 118.885 124.869 -5.984 RESID 67 (A): H 9.387 9.387 8.912 0.475 RESID 68 (G): N 103.875 103.875 106.407 -2.532 RESID 68 (G): H 9.016 9.016 7.989 1.027 RESID 70 (A): N 120.214 120.214 119.192 1.022 RESID 70 (A): H 7.875 7.875 7.729 0.146 RESID 71 (Y): N 125.130 125.130 120.324 4.806 RESID 71 (Y): H 9.786 9.786 7.922 1.864 RESID 72 (R): N 131.150 131.150 126.549 4.601 RESID 72 (R): H 8.860 8.860 8.864 -0.004 RESID 73 (I): N 129.066 129.066 121.106 7.960 RESID 73 (I): H 8.475 8.475 8.508 -0.033 RESID 77 (A): N 124.611 124.611 115.562 9.049 RESID 77 (A): H 7.817 7.817 7.426 0.391 RESID 78 (S): N 112.605 112.605 114.051 -1.446 RESID 78 (S): H 8.195 8.195 7.918 0.277 RESID 79 (I): N 119.871 119.871 120.542 -0.671 RESID 79 (I): H 9.072 9.072 7.645 1.427 RESID 80 (Y): N 119.773 119.773 123.672 -3.899 RESID 80 (Y): H 8.439 8.439 8.457 -0.018 RESID 81 (G): N 105.795 105.795 107.944 -2.149 RESID 81 (G): H 8.135 8.135 8.146 -0.011 RESID 82 (V): N 111.057 111.057 116.094 -5.037 RESID 82 (V): H 8.553 8.553 8.728 -0.175 RESID 83 (V): N 113.157 113.157 123.869 -10.712 RESID 83 (V): H 9.021 9.021 8.369 0.652 RESID 84 (G): N 107.838 107.838 112.241 -4.403 RESID 84 (G): H 8.593 8.593 8.064 0.529 RESID 85 (V): N 122.494 122.494 116.972 5.522 RESID 85 (V): H 8.977 8.977 7.905 1.072 RESID 86 (G): N 113.663 113.663 108.666 4.997 RESID 86 (G): H 8.871 8.871 8.194 0.677 RESID 87 (Y): N 123.276 123.276 119.948 3.328 RESID 87 (Y): H 9.213 9.213 8.325 0.888 RESID 89 (K): N 122.370 122.370 121.682 0.688 RESID 89 (K): H 8.130 8.130 7.670 0.460 RESID 91 (Q): N 121.297 121.297 123.021 -1.724 RESID 91 (Q): H 8.374 8.374 8.722 -0.348 RESID 95 (Y): N 123.254 123.254 123.745 -0.491 RESID 95 (Y): H 8.263 8.263 8.351 -0.088 RESID 98 (Y): N 122.383 122.383 121.991 0.392 RESID 98 (Y): H 8.110 8.110 7.966 0.144 RESID 99 (K): N 122.511 122.511 115.710 6.801 RESID 99 (K): H 8.019 8.019 8.549 -0.530 RESID 102 (T): N 113.735 113.735 111.787 1.948 RESID 102 (T): H 8.167 8.167 7.589 0.578 RESID 103 (S): N 119.198 119.198 115.937 3.261 RESID 103 (S): H 8.381 8.381 8.390 -0.009 RESID 104 (D): N 122.272 122.272 122.030 0.242 RESID 104 (D): H 8.203 8.203 8.073 0.130 RESID 105 (Y): N 116.595 116.595 119.488 -2.893 RESID 105 (Y): H 8.636 8.636 8.570 0.066 RESID 106 (G): N 108.162 108.162 106.853 1.309 RESID 106 (G): H 9.253 9.253 8.075 1.178 RESID 107 (F): N 121.007 121.007 117.252 3.755 RESID 107 (F): H 8.777 8.777 8.025 0.752 RESID 109 (Y): N 117.796 117.796 122.429 -4.633 RESID 109 (Y): H 8.596 8.596 8.304 0.292 RESID 110 (G): N 105.777 105.777 109.625 -3.848 RESID 110 (G): H 9.008 9.008 7.510 1.498 RESID 111 (A): N 118.846 118.846 119.841 -0.995 RESID 111 (A): H 8.492 8.492 7.880 0.612 RESID 112 (G): N 105.658 105.658 105.829 -0.171 RESID 112 (G): H 7.893 7.893 8.375 -0.482 RESID 113 (L): N 116.176 116.176 119.269 -3.093 RESID 113 (L): H 9.009 9.009 8.237 0.772 RESID 114 (Q): N 115.313 115.313 121.162 -5.849 RESID 114 (Q): H 7.930 7.930 8.058 -0.128 RESID 116 (N): N 119.872 119.872 120.119 -0.247 RESID 116 (N): H 9.498 9.498 8.506 0.992 RESID 118 (M): N 109.702 109.702 116.464 -6.762 RESID 118 (M): H 7.330 7.330 7.630 -0.300 RESID 119 (E): N 120.422 120.422 121.744 -1.322 RESID 119 (E): H 9.090 9.090 8.789 0.301 RESID 120 (N): N 111.509 111.509 112.488 -0.979 RESID 120 (N): H 8.385 8.385 8.463 -0.078 RESID 121 (V): N 117.347 117.347 111.838 5.509 RESID 121 (V): H 7.551 7.551 7.086 0.465 RESID 122 (A): N 126.585 126.585 127.947 -1.362 RESID 122 (A): H 8.209 8.209 8.088 0.121 RESID 123 (L): N 120.129 120.129 120.577 -0.448 RESID 123 (L): H 9.050 9.050 8.086 0.964 RESID 124 (D): N 126.759 126.759 119.531 7.228 RESID 124 (D): H 8.603 8.603 8.369 0.234 RESID 125 (F): N 122.992 122.992 120.513 2.479 RESID 125 (F): H 8.705 8.705 8.441 0.264 RESID 126 (S): N 118.579 118.579 118.076 0.503 RESID 126 (S): H 9.364 9.364 7.560 1.804 RESID 129 (Q): N 128.676 128.676 127.761 0.915 RESID 129 (Q): H 9.398 9.398 8.718 0.680 RESID 131 (R): N 126.760 126.760 125.369 1.391 RESID 131 (R): H 7.826 7.826 8.238 -0.412 RESID 132 (I): N 129.144 129.144 123.762 5.382 RESID 132 (I): H 8.799 8.799 8.941 -0.142 RESID 133 (R): N 127.114 127.114 124.010 3.104 RESID 133 (R): H 9.414 9.414 8.612 0.802 RESID 135 (V): N 124.503 124.503 122.668 1.835 RESID 135 (V): H 8.307 8.307 7.065 1.242 RESID 136 (D): N 127.436 127.436 127.829 -0.393 RESID 136 (D): H 8.001 8.001 8.192 -0.191 RESID 137 (V): N 123.910 123.910 125.804 -1.894 RESID 137 (V): H 8.756 8.756 8.155 0.601 RESID 138 (G): N 116.455 116.455 112.497 3.958 RESID 138 (G): H 8.349 8.349 8.605 -0.256 RESID 139 (T): N 124.794 124.794 121.342 3.452 RESID 139 (T): H 8.727 8.727 8.338 0.389 RESID 141 (I): N 124.275 124.275 121.271 3.004 RESID 141 (I): H 9.099 9.099 7.625 1.474 RESID 142 (A): N 127.355 127.355 128.877 -1.522 RESID 142 (A): H 8.499 8.499 8.034 0.465 RESID 143 (G): N 108.725 108.725 109.755 -1.030 RESID 143 (G): H 9.570 9.570 8.190 1.380 RESID 144 (V): N 114.300 114.300 119.443 -5.143 RESID 144 (V): H 8.868 8.868 8.236 0.632 RESID 145 (G): N 107.482 107.482 108.498 -1.016 RESID 145 (G): H 8.718 8.718 7.592 1.126 RESID 146 (Y): N 121.832 121.832 122.000 -0.168 RESID 146 (Y): H 8.411 8.411 9.238 -0.827 RESID 147 (R): N 130.069 130.069 125.213 4.856 RESID 147 (R): H 7.621 7.621 8.717 -1.096 N HA C CA CB H RESID 4 (T): -5.246 ----- ----- ----- ----- 0.346 RESID 5 (V): 2.753 ----- ----- ----- ----- -0.126 RESID 6 (T): -6.169 ----- ----- ----- ----- 0.933 RESID 7 (G): -5.506 ----- ----- ----- ----- 0.771 RESID 8 (G): -0.906 ----- ----- ----- ----- 1.356 RESID 9 (Y): 1.373 ----- ----- ----- ----- 0.362 RESID 11 (Q): -3.452 ----- ----- ----- ----- -0.157 RESID 12 (S): 7.360 ----- ----- ----- ----- 1.039 RESID 13 (D): 2.009 ----- ----- ----- ----- 1.270 RESID 14 (A): 6.209 ----- ----- ----- ----- 0.234 RESID 15 (Q): ----- ----- ----- ----- ----- -0.569 RESID 16 (G): 0.357 ----- ----- ----- ----- -0.094 RESID 17 (Q): -0.237 ----- ----- ----- ----- 0.261 RESID 18 (M): 0.368 ----- ----- ----- ----- 0.313 RESID 19 (N): -3.597 ----- ----- ----- ----- -0.103 RESID 20 (K): 0.120 ----- ----- ----- ----- 0.196 RESID 21 (M): 2.898 ----- ----- ----- ----- 0.930 RESID 22 (G): 4.327 ----- ----- ----- ----- 0.542 RESID 23 (G): -2.255 ----- ----- ----- ----- 0.008 RESID 24 (F): 4.993 ----- ----- ----- ----- 1.784 RESID 25 (N): -0.151 ----- ----- ----- ----- 0.243 RESID 26 (L): -0.528 ----- ----- ----- ----- 1.287 RESID 27 (K): -4.815 ----- ----- ----- ----- 0.873 RESID 28 (Y): -0.069 ----- ----- ----- ----- -0.118 RESID 29 (R): 6.248 ----- ----- ----- ----- -0.032 RESID 30 (Y): 0.697 ----- ----- ----- ----- 0.498 RESID 31 (E): 1.365 ----- ----- ----- ----- 0.451 RESID 32 (E): -1.026 ----- ----- ----- ----- 0.420 RESID 33 (D): -4.457 ----- ----- ----- ----- -0.177 RESID 35 (S): 2.191 ----- ----- ----- ----- -0.279 RESID 37 (L): 0.041 ----- ----- ----- ----- 0.477 RESID 38 (G): 3.578 ----- ----- ----- ----- 1.080 RESID 39 (V): -7.379 ----- ----- ----- ----- 0.287 RESID 40 (I): 0.094 ----- ----- ----- ----- 0.544 RESID 41 (G): -0.464 ----- ----- ----- ----- 0.245 RESID 42 (S): -0.945 ----- ----- ----- ----- 0.441 RESID 43 (F): 2.532 ----- ----- ----- ----- 0.724 RESID 44 (T): 3.564 ----- ----- ----- ----- 0.757 RESID 45 (Y): -1.507 ----- ----- ----- ----- 0.509 RESID 46 (T): -6.728 ----- ----- ----- ----- 0.845 RESID 47 (E): -11.593 ----- ----- ----- ----- 0.284 RESID 49 (S): 5.581 ----- ----- ----- ----- 0.098 RESID 52 (A): 4.909 ----- ----- ----- ----- 0.591 RESID 55 (G): 0.069 ----- ----- ----- ----- -0.522 RESID 56 (D): 1.164 ----- ----- ----- ----- -0.167 RESID 57 (Y): -0.523 ----- ----- ----- ----- -0.103 RESID 58 (N): 6.221 ----- ----- ----- ----- 0.060 RESID 59 (K): 5.451 ----- ----- ----- ----- 0.528 RESID 60 (N): 6.828 ----- ----- ----- ----- 0.359 RESID 61 (Q): -0.765 ----- ----- ----- ----- 0.753 RESID 62 (Y): 1.539 ----- ----- ----- ----- 1.173 RESID 63 (Y): -1.760 ----- ----- ----- ----- 0.001 RESID 64 (G): -3.221 ----- ----- ----- ----- 0.792 RESID 65 (I): 1.773 ----- ----- ----- ----- 0.145 RESID 66 (T): -1.846 ----- ----- ----- ----- 0.311 RESID 67 (A): -5.984 ----- ----- ----- ----- 0.475 RESID 68 (G): -2.532 ----- ----- ----- ----- 1.027 RESID 70 (A): 1.022 ----- ----- ----- ----- 0.146 RESID 71 (Y): 4.806 ----- ----- ----- ----- 1.864 RESID 72 (R): 4.601 ----- ----- ----- ----- -0.004 RESID 73 (I): 7.960 ----- ----- ----- ----- -0.033 RESID 77 (A): 9.049 ----- ----- ----- ----- 0.391 RESID 78 (S): -1.446 ----- ----- ----- ----- 0.277 RESID 79 (I): -0.671 ----- ----- ----- ----- 1.427 RESID 80 (Y): -3.899 ----- ----- ----- ----- -0.018 RESID 81 (G): -2.149 ----- ----- ----- ----- -0.011 RESID 82 (V): -5.037 ----- ----- ----- ----- -0.175 RESID 83 (V): -10.712 ----- ----- ----- ----- 0.652 RESID 84 (G): -4.403 ----- ----- ----- ----- 0.529 RESID 85 (V): 5.522 ----- ----- ----- ----- 1.072 RESID 86 (G): 4.997 ----- ----- ----- ----- 0.677 RESID 87 (Y): 3.328 ----- ----- ----- ----- 0.888 RESID 89 (K): 0.688 ----- ----- ----- ----- 0.460 RESID 91 (Q): -1.724 ----- ----- ----- ----- -0.348 RESID 95 (Y): -0.491 ----- ----- ----- ----- -0.088 RESID 98 (Y): 0.392 ----- ----- ----- ----- 0.144 RESID 99 (K): 6.801 ----- ----- ----- ----- -0.530 RESID 102 (T): 1.948 ----- ----- ----- ----- 0.578 RESID 103 (S): 3.261 ----- ----- ----- ----- -0.009 RESID 104 (D): 0.242 ----- ----- ----- ----- 0.130 RESID 105 (Y): -2.893 ----- ----- ----- ----- 0.066 RESID 106 (G): 1.309 ----- ----- ----- ----- 1.178 RESID 107 (F): 3.755 ----- ----- ----- ----- 0.752 RESID 109 (Y): -4.633 ----- ----- ----- ----- 0.292 RESID 110 (G): -3.848 ----- ----- ----- ----- 1.498 RESID 111 (A): -0.995 ----- ----- ----- ----- 0.612 RESID 112 (G): -0.171 ----- ----- ----- ----- -0.482 RESID 113 (L): -3.093 ----- ----- ----- ----- 0.772 RESID 114 (Q): -5.849 ----- ----- ----- ----- -0.128 RESID 116 (N): -0.247 ----- ----- ----- ----- 0.992 RESID 118 (M): -6.762 ----- ----- ----- ----- -0.300 RESID 119 (E): -1.322 ----- ----- ----- ----- 0.301 RESID 120 (N): -0.979 ----- ----- ----- ----- -0.078 RESID 121 (V): 5.509 ----- ----- ----- ----- 0.465 RESID 122 (A): -1.362 ----- ----- ----- ----- 0.121 RESID 123 (L): -0.448 ----- ----- ----- ----- 0.964 RESID 124 (D): 7.228 ----- ----- ----- ----- 0.234 RESID 125 (F): 2.479 ----- ----- ----- ----- 0.264 RESID 126 (S): 0.503 ----- ----- ----- ----- 1.804 RESID 129 (Q): 0.915 ----- ----- ----- ----- 0.680 RESID 131 (R): 1.391 ----- ----- ----- ----- -0.412 RESID 132 (I): 5.382 ----- ----- ----- ----- -0.142 RESID 133 (R): 3.104 ----- ----- ----- ----- 0.802 RESID 135 (V): 1.835 ----- ----- ----- ----- 1.242 RESID 136 (D): -0.393 ----- ----- ----- ----- -0.191 RESID 137 (V): -1.894 ----- ----- ----- ----- 0.601 RESID 138 (G): 3.958 ----- ----- ----- ----- -0.256 RESID 139 (T): 3.452 ----- ----- ----- ----- 0.389 RESID 141 (I): 3.004 ----- ----- ----- ----- 1.474 RESID 142 (A): -1.522 ----- ----- ----- ----- 0.465 RESID 143 (G): -1.030 ----- ----- ----- ----- 1.380 RESID 144 (V): -5.143 ----- ----- ----- ----- 0.632 RESID 145 (G): -1.016 ----- ----- ----- ----- 1.126 RESID 146 (Y): -0.168 ----- ----- ----- ----- -0.827 RESID 147 (R): 4.856 ----- ----- ----- ----- -1.096 DATA CS_STAT_INFO N RMS: 3.960 ppm Count: 115 Average Difference: -0.328 +/- 3.964 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 116 Average Difference: -0.414 +/- 0.564 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (S): N 123.587 123.587 115.597 7.990 RESID 3 (S): H 9.031 9.031 8.412 0.619 RESID 4 (T): N 116.754 116.754 118.728 -1.974 RESID 4 (T): H 8.556 8.556 8.237 0.319 RESID 5 (V): N 128.336 128.336 125.882 2.454 RESID 5 (V): H 8.817 8.817 8.884 -0.067 RESID 6 (T): N 115.974 115.974 122.117 -6.143 RESID 6 (T): H 8.968 8.968 7.998 0.970 RESID 7 (G): N 105.889 105.889 111.942 -6.053 RESID 7 (G): H 8.766 8.766 7.895 0.871 RESID 8 (G): N 105.854 105.854 106.772 -0.918 RESID 8 (G): H 9.126 9.126 7.848 1.278 RESID 9 (Y): N 121.078 121.078 117.180 3.898 RESID 9 (Y): H 8.308 8.308 7.745 0.563 RESID 11 (Q): N 121.317 121.317 123.815 -2.498 RESID 11 (Q): H 8.262 8.262 8.817 -0.555 RESID 12 (S): N 123.836 123.836 122.731 1.105 RESID 12 (S): H 9.194 9.194 8.145 1.049 RESID 13 (D): N 124.275 124.275 121.771 2.504 RESID 13 (D): H 9.099 9.099 7.856 1.243 RESID 14 (A): N 128.864 128.864 124.839 4.025 RESID 14 (A): H 8.660 8.660 8.483 0.177 RESID 15 (Q): H 8.316 8.316 8.981 -0.665 RESID 16 (G): N 112.489 112.489 114.448 -1.959 RESID 16 (G): H 8.701 8.701 8.697 0.004 RESID 17 (Q): N 119.022 119.022 121.693 -2.671 RESID 17 (Q): H 8.111 8.111 7.674 0.437 RESID 18 (M): N 120.328 120.328 123.303 -2.975 RESID 18 (M): H 8.657 8.657 8.404 0.253 RESID 19 (N): N 117.284 117.284 118.426 -1.142 RESID 19 (N): H 8.009 8.009 8.005 0.004 RESID 20 (K): N 121.136 121.136 122.672 -1.536 RESID 20 (K): H 8.548 8.548 8.271 0.277 RESID 21 (M): N 119.903 119.903 118.539 1.364 RESID 21 (M): H 8.618 8.618 7.872 0.746 RESID 22 (G): N 111.196 111.196 107.405 3.791 RESID 22 (G): H 8.501 8.501 7.982 0.519 RESID 23 (G): N 109.325 109.325 110.830 -1.505 RESID 23 (G): H 8.092 8.092 7.683 0.409 RESID 24 (F): N 120.147 120.147 115.216 4.931 RESID 24 (F): H 9.306 9.306 7.006 2.300 RESID 25 (N): N 118.392 118.392 118.742 -0.350 RESID 25 (N): H 8.516 8.516 8.391 0.125 RESID 26 (L): N 125.392 125.392 125.776 -0.384 RESID 26 (L): H 9.381 9.381 8.118 1.263 RESID 27 (K): N 117.292 117.292 123.689 -6.397 RESID 27 (K): H 8.886 8.886 8.129 0.757 RESID 28 (Y): N 120.230 120.230 120.611 -0.381 RESID 28 (Y): H 8.358 8.358 8.293 0.065 RESID 29 (R): N 129.080 129.080 123.720 5.360 RESID 29 (R): H 8.503 8.503 8.334 0.169 RESID 30 (Y): N 126.838 126.838 127.714 -0.876 RESID 30 (Y): H 8.891 8.891 8.489 0.402 RESID 31 (E): N 128.005 128.005 124.914 3.091 RESID 31 (E): H 8.202 8.202 7.834 0.368 RESID 32 (E): N 122.404 122.404 120.309 2.095 RESID 32 (E): H 9.137 9.137 8.441 0.696 RESID 33 (D): N 121.672 121.672 126.293 -4.621 RESID 33 (D): H 8.599 8.599 8.757 -0.158 RESID 35 (S): N 113.001 113.001 113.364 -0.363 RESID 35 (S): H 7.363 7.363 7.727 -0.364 RESID 37 (L): N 123.171 123.171 120.021 3.150 RESID 37 (L): H 8.027 8.027 7.221 0.806 RESID 38 (G): N 115.826 115.826 109.248 6.578 RESID 38 (G): H 9.050 9.050 7.736 1.314 RESID 39 (V): N 117.450 117.450 123.168 -5.718 RESID 39 (V): H 8.082 8.082 8.069 0.014 RESID 40 (I): N 125.944 125.944 126.992 -1.048 RESID 40 (I): H 9.229 9.229 8.301 0.928 RESID 41 (G): N 111.187 111.187 113.036 -1.849 RESID 41 (G): H 9.112 9.112 8.412 0.700 RESID 42 (S): N 116.459 116.459 117.855 -1.396 RESID 42 (S): H 9.282 9.282 8.680 0.602 RESID 43 (F): N 128.932 128.932 120.969 7.963 RESID 43 (F): H 9.335 9.335 8.405 0.930 RESID 44 (T): N 126.670 126.670 116.833 9.837 RESID 44 (T): H 8.685 8.685 8.186 0.499 RESID 45 (Y): N 125.515 125.515 124.208 1.307 RESID 45 (Y): H 8.176 8.176 8.156 0.020 RESID 46 (T): N 117.315 117.315 121.991 -4.676 RESID 46 (T): H 8.574 8.574 9.123 -0.548 RESID 47 (E): N 111.930 111.930 124.349 -12.419 RESID 47 (E): H 8.338 8.338 8.189 0.149 RESID 49 (S): N 123.107 123.107 117.985 5.122 RESID 49 (S): H 8.611 8.611 8.524 0.087 RESID 52 (A): N 127.376 127.376 125.364 2.012 RESID 52 (A): H 8.512 8.512 8.330 0.182 RESID 55 (G): N 110.790 110.790 109.038 1.752 RESID 55 (G): H 8.245 8.245 7.835 0.410 RESID 56 (D): N 120.332 120.332 123.589 -3.257 RESID 56 (D): H 7.848 7.848 8.542 -0.694 RESID 57 (Y): N 121.702 121.702 117.112 4.590 RESID 57 (Y): H 8.313 8.313 8.225 0.088 RESID 58 (N): N 122.198 122.198 121.935 0.263 RESID 58 (N): H 8.360 8.360 8.073 0.287 RESID 59 (K): N 121.010 121.010 123.522 -2.512 RESID 59 (K): H 8.276 8.276 8.512 -0.236 RESID 60 (N): N 123.086 123.086 116.660 6.426 RESID 60 (N): H 8.397 8.397 8.256 0.141 RESID 61 (Q): N 120.020 120.020 119.322 0.698 RESID 61 (Q): H 8.499 8.499 8.267 0.232 RESID 62 (Y): N 123.137 123.137 124.955 -1.818 RESID 62 (Y): H 8.650 8.650 9.085 -0.435 RESID 63 (Y): N 123.929 123.929 129.438 -5.509 RESID 63 (Y): H 8.381 8.381 8.191 0.190 RESID 64 (G): N 106.738 106.738 111.370 -4.632 RESID 64 (G): H 8.704 8.704 7.565 1.139 RESID 65 (I): N 128.892 128.892 116.697 12.195 RESID 65 (I): H 9.140 9.140 7.924 1.216 RESID 66 (T): N 115.392 115.392 114.461 0.931 RESID 66 (T): H 9.025 9.025 7.946 1.079 RESID 67 (A): N 118.885 118.885 124.705 -5.820 RESID 67 (A): H 9.387 9.387 8.346 1.041 RESID 68 (G): N 103.875 103.875 106.000 -2.125 RESID 68 (G): H 9.016 9.016 7.864 1.152 RESID 70 (A): N 120.214 120.214 119.212 1.002 RESID 70 (A): H 7.875 7.875 7.669 0.206 RESID 71 (Y): N 125.130 125.130 119.640 5.490 RESID 71 (Y): H 9.786 9.786 7.843 1.943 RESID 72 (R): N 131.150 131.150 124.525 6.625 RESID 72 (R): H 8.860 8.860 8.861 -0.001 RESID 73 (I): N 129.066 129.066 125.245 3.821 RESID 73 (I): H 8.475 8.475 8.361 0.114 RESID 77 (A): N 124.611 124.611 118.238 6.373 RESID 77 (A): H 7.817 7.817 7.371 0.446 RESID 78 (S): N 112.605 112.605 117.405 -4.800 RESID 78 (S): H 8.195 8.195 7.867 0.329 RESID 79 (I): N 119.871 119.871 116.430 3.441 RESID 79 (I): H 9.072 9.072 8.047 1.025 RESID 80 (Y): N 119.773 119.773 121.613 -1.840 RESID 80 (Y): H 8.439 8.439 8.388 0.051 RESID 81 (G): N 105.795 105.795 107.972 -2.177 RESID 81 (G): H 8.135 8.135 8.122 0.013 RESID 82 (V): N 111.057 111.057 116.207 -5.150 RESID 82 (V): H 8.553 8.553 8.713 -0.160 RESID 83 (V): N 113.157 113.157 118.559 -5.402 RESID 83 (V): H 9.021 9.021 8.119 0.902 RESID 84 (G): N 107.838 107.838 110.790 -2.952 RESID 84 (G): H 8.593 8.593 7.947 0.646 RESID 85 (V): N 122.494 122.494 121.175 1.319 RESID 85 (V): H 8.977 8.977 7.840 1.137 RESID 86 (G): N 113.663 113.663 113.560 0.103 RESID 86 (G): H 8.871 8.871 8.734 0.137 RESID 87 (Y): N 123.276 123.276 123.192 0.084 RESID 87 (Y): H 9.213 9.213 8.481 0.732 RESID 89 (K): N 122.370 122.370 125.667 -3.297 RESID 89 (K): H 8.130 8.130 7.754 0.376 RESID 91 (Q): N 121.297 121.297 126.453 -5.156 RESID 91 (Q): H 8.374 8.374 7.936 0.438 RESID 95 (Y): N 123.254 123.254 121.521 1.733 RESID 95 (Y): H 8.263 8.263 8.832 -0.569 RESID 98 (Y): N 122.383 122.383 119.850 2.533 RESID 98 (Y): H 8.110 8.110 7.453 0.657 RESID 99 (K): N 122.511 122.511 121.172 1.339 RESID 99 (K): H 8.019 8.019 8.988 -0.969 RESID 102 (T): N 113.735 113.735 115.763 -2.028 RESID 102 (T): H 8.167 8.167 7.995 0.172 RESID 103 (S): N 119.198 119.198 114.992 4.206 RESID 103 (S): H 8.381 8.381 7.520 0.861 RESID 104 (D): N 122.272 122.272 120.174 2.098 RESID 104 (D): H 8.203 8.203 7.545 0.658 RESID 105 (Y): N 116.595 116.595 118.677 -2.082 RESID 105 (Y): H 8.636 8.636 8.581 0.055 RESID 106 (G): N 108.162 108.162 107.013 1.149 RESID 106 (G): H 9.253 9.253 8.318 0.935 RESID 107 (F): N 121.007 121.007 119.425 1.582 RESID 107 (F): H 8.777 8.777 8.173 0.604 RESID 109 (Y): N 117.796 117.796 124.800 -7.004 RESID 109 (Y): H 8.596 8.596 8.056 0.540 RESID 110 (G): N 105.777 105.777 109.603 -3.826 RESID 110 (G): H 9.008 9.008 7.606 1.402 RESID 111 (A): N 118.846 118.846 119.896 -1.050 RESID 111 (A): H 8.492 8.492 7.895 0.597 RESID 112 (G): N 105.658 105.658 105.770 -0.112 RESID 112 (G): H 7.893 7.893 8.593 -0.700 RESID 113 (L): N 116.176 116.176 118.463 -2.287 RESID 113 (L): H 9.009 9.009 8.160 0.849 RESID 114 (Q): N 115.313 115.313 119.517 -4.204 RESID 114 (Q): H 7.930 7.930 8.536 -0.606 RESID 116 (N): N 119.872 119.872 119.286 0.586 RESID 116 (N): H 9.498 9.498 8.743 0.755 RESID 118 (M): N 109.702 109.702 116.014 -6.312 RESID 118 (M): H 7.330 7.330 7.418 -0.088 RESID 119 (E): N 120.422 120.422 120.836 -0.414 RESID 119 (E): H 9.090 9.090 8.761 0.329 RESID 120 (N): N 111.509 111.509 111.622 -0.113 RESID 120 (N): H 8.385 8.385 8.288 0.097 RESID 121 (V): N 117.347 117.347 119.762 -2.415 RESID 121 (V): H 7.551 7.551 7.077 0.474 RESID 122 (A): N 126.585 126.585 127.836 -1.251 RESID 122 (A): H 8.209 8.209 8.173 0.036 RESID 123 (L): N 120.129 120.129 121.563 -1.434 RESID 123 (L): H 9.050 9.050 8.667 0.383 RESID 124 (D): N 126.759 126.759 120.575 6.184 RESID 124 (D): H 8.603 8.603 7.783 0.820 RESID 125 (F): N 122.992 122.992 122.697 0.295 RESID 125 (F): H 8.705 8.705 8.590 0.115 RESID 126 (S): N 118.579 118.579 116.569 2.010 RESID 126 (S): H 9.364 9.364 8.814 0.550 RESID 129 (Q): N 128.676 128.676 119.825 8.851 RESID 129 (Q): H 9.398 9.398 8.349 1.049 RESID 131 (R): N 126.760 126.760 122.873 3.887 RESID 131 (R): H 7.826 7.826 8.253 -0.427 RESID 132 (I): N 129.144 129.144 123.885 5.259 RESID 132 (I): H 8.799 8.799 9.040 -0.241 RESID 133 (R): N 127.114 127.114 121.152 5.962 RESID 133 (R): H 9.414 9.414 8.874 0.540 RESID 135 (V): N 124.503 124.503 123.090 1.413 RESID 135 (V): H 8.307 8.307 7.072 1.235 RESID 136 (D): N 127.436 127.436 127.948 -0.512 RESID 136 (D): H 8.001 8.001 8.203 -0.202 RESID 137 (V): N 123.910 123.910 126.361 -2.451 RESID 137 (V): H 8.756 8.756 8.285 0.471 RESID 138 (G): N 116.455 116.455 112.358 4.097 RESID 138 (G): H 8.349 8.349 8.620 -0.271 RESID 139 (T): N 124.794 124.794 120.959 3.835 RESID 139 (T): H 8.727 8.727 8.359 0.368 RESID 141 (I): N 124.275 124.275 120.065 4.210 RESID 141 (I): H 9.099 9.099 8.473 0.626 RESID 142 (A): N 127.355 127.355 128.322 -0.967 RESID 142 (A): H 8.499 8.499 7.742 0.757 RESID 143 (G): N 108.725 108.725 108.552 0.173 RESID 143 (G): H 9.570 9.570 7.641 1.929 RESID 144 (V): N 114.300 114.300 115.945 -1.645 RESID 144 (V): H 8.868 8.868 8.456 0.412 RESID 145 (G): N 107.482 107.482 105.980 1.502 RESID 145 (G): H 8.718 8.718 8.021 0.697 RESID 146 (Y): N 121.832 121.832 123.662 -1.830 RESID 146 (Y): H 8.411 8.411 9.262 -0.851 RESID 147 (R): N 130.069 130.069 124.638 5.431 RESID 147 (R): H 7.621 7.621 7.462 0.159 N HA C CA CB H RESID 4 (T): -1.974 ----- ----- ----- ----- 0.319 RESID 5 (V): 2.454 ----- ----- ----- ----- -0.067 RESID 6 (T): -6.143 ----- ----- ----- ----- 0.970 RESID 7 (G): -6.053 ----- ----- ----- ----- 0.871 RESID 8 (G): -0.918 ----- ----- ----- ----- 1.278 RESID 9 (Y): 3.898 ----- ----- ----- ----- 0.563 RESID 11 (Q): -2.498 ----- ----- ----- ----- -0.555 RESID 12 (S): 1.105 ----- ----- ----- ----- 1.049 RESID 13 (D): 2.504 ----- ----- ----- ----- 1.243 RESID 14 (A): 4.025 ----- ----- ----- ----- 0.177 RESID 15 (Q): ----- ----- ----- ----- ----- -0.665 RESID 16 (G): -1.959 ----- ----- ----- ----- 0.004 RESID 17 (Q): -2.671 ----- ----- ----- ----- 0.437 RESID 18 (M): -2.975 ----- ----- ----- ----- 0.253 RESID 19 (N): -1.142 ----- ----- ----- ----- 0.004 RESID 20 (K): -1.536 ----- ----- ----- ----- 0.277 RESID 21 (M): 1.364 ----- ----- ----- ----- 0.746 RESID 22 (G): 3.791 ----- ----- ----- ----- 0.519 RESID 23 (G): -1.505 ----- ----- ----- ----- 0.409 RESID 24 (F): 4.931 ----- ----- ----- ----- 2.300 RESID 25 (N): -0.350 ----- ----- ----- ----- 0.125 RESID 26 (L): -0.384 ----- ----- ----- ----- 1.263 RESID 27 (K): -6.397 ----- ----- ----- ----- 0.757 RESID 28 (Y): -0.381 ----- ----- ----- ----- 0.065 RESID 29 (R): 5.360 ----- ----- ----- ----- 0.169 RESID 30 (Y): -0.876 ----- ----- ----- ----- 0.402 RESID 31 (E): 3.091 ----- ----- ----- ----- 0.368 RESID 32 (E): 2.095 ----- ----- ----- ----- 0.696 RESID 33 (D): -4.621 ----- ----- ----- ----- -0.158 RESID 35 (S): -0.363 ----- ----- ----- ----- -0.364 RESID 37 (L): 3.150 ----- ----- ----- ----- 0.806 RESID 38 (G): 6.578 ----- ----- ----- ----- 1.314 RESID 39 (V): -5.718 ----- ----- ----- ----- 0.014 RESID 40 (I): -1.048 ----- ----- ----- ----- 0.928 RESID 41 (G): -1.849 ----- ----- ----- ----- 0.700 RESID 42 (S): -1.396 ----- ----- ----- ----- 0.602 RESID 43 (F): 7.963 ----- ----- ----- ----- 0.930 RESID 44 (T): 9.837 ----- ----- ----- ----- 0.499 RESID 45 (Y): 1.307 ----- ----- ----- ----- 0.020 RESID 46 (T): -4.676 ----- ----- ----- ----- -0.548 RESID 47 (E): -12.419 ----- ----- ----- ----- 0.149 RESID 49 (S): 5.122 ----- ----- ----- ----- 0.087 RESID 52 (A): 2.012 ----- ----- ----- ----- 0.182 RESID 55 (G): 1.752 ----- ----- ----- ----- 0.410 RESID 56 (D): -3.257 ----- ----- ----- ----- -0.694 RESID 57 (Y): 4.590 ----- ----- ----- ----- 0.088 RESID 58 (N): 0.263 ----- ----- ----- ----- 0.287 RESID 59 (K): -2.512 ----- ----- ----- ----- -0.236 RESID 60 (N): 6.426 ----- ----- ----- ----- 0.141 RESID 61 (Q): 0.698 ----- ----- ----- ----- 0.232 RESID 62 (Y): -1.818 ----- ----- ----- ----- -0.435 RESID 63 (Y): -5.509 ----- ----- ----- ----- 0.190 RESID 64 (G): -4.632 ----- ----- ----- ----- 1.139 RESID 65 (I): 12.195 ----- ----- ----- ----- 1.216 RESID 66 (T): 0.931 ----- ----- ----- ----- 1.079 RESID 67 (A): -5.820 ----- ----- ----- ----- 1.041 RESID 68 (G): -2.125 ----- ----- ----- ----- 1.152 RESID 70 (A): 1.002 ----- ----- ----- ----- 0.206 RESID 71 (Y): 5.490 ----- ----- ----- ----- 1.943 RESID 72 (R): 6.625 ----- ----- ----- ----- -0.001 RESID 73 (I): 3.821 ----- ----- ----- ----- 0.114 RESID 77 (A): 6.373 ----- ----- ----- ----- 0.446 RESID 78 (S): -4.800 ----- ----- ----- ----- 0.329 RESID 79 (I): 3.441 ----- ----- ----- ----- 1.025 RESID 80 (Y): -1.840 ----- ----- ----- ----- 0.051 RESID 81 (G): -2.177 ----- ----- ----- ----- 0.013 RESID 82 (V): -5.150 ----- ----- ----- ----- -0.160 RESID 83 (V): -5.402 ----- ----- ----- ----- 0.902 RESID 84 (G): -2.952 ----- ----- ----- ----- 0.646 RESID 85 (V): 1.319 ----- ----- ----- ----- 1.137 RESID 86 (G): 0.103 ----- ----- ----- ----- 0.137 RESID 87 (Y): 0.084 ----- ----- ----- ----- 0.732 RESID 89 (K): -3.297 ----- ----- ----- ----- 0.376 RESID 91 (Q): -5.156 ----- ----- ----- ----- 0.438 RESID 95 (Y): 1.733 ----- ----- ----- ----- -0.569 RESID 98 (Y): 2.533 ----- ----- ----- ----- 0.657 RESID 99 (K): 1.339 ----- ----- ----- ----- -0.969 RESID 102 (T): -2.028 ----- ----- ----- ----- 0.172 RESID 103 (S): 4.206 ----- ----- ----- ----- 0.861 RESID 104 (D): 2.098 ----- ----- ----- ----- 0.658 RESID 105 (Y): -2.082 ----- ----- ----- ----- 0.055 RESID 106 (G): 1.149 ----- ----- ----- ----- 0.935 RESID 107 (F): 1.582 ----- ----- ----- ----- 0.604 RESID 109 (Y): -7.004 ----- ----- ----- ----- 0.540 RESID 110 (G): -3.826 ----- ----- ----- ----- 1.402 RESID 111 (A): -1.050 ----- ----- ----- ----- 0.597 RESID 112 (G): -0.112 ----- ----- ----- ----- -0.700 RESID 113 (L): -2.287 ----- ----- ----- ----- 0.849 RESID 114 (Q): -4.204 ----- ----- ----- ----- -0.606 RESID 116 (N): 0.586 ----- ----- ----- ----- 0.755 RESID 118 (M): -6.312 ----- ----- ----- ----- -0.088 RESID 119 (E): -0.414 ----- ----- ----- ----- 0.329 RESID 120 (N): -0.113 ----- ----- ----- ----- 0.097 RESID 121 (V): -2.415 ----- ----- ----- ----- 0.474 RESID 122 (A): -1.251 ----- ----- ----- ----- 0.036 RESID 123 (L): -1.434 ----- ----- ----- ----- 0.383 RESID 124 (D): 6.184 ----- ----- ----- ----- 0.820 RESID 125 (F): 0.295 ----- ----- ----- ----- 0.115 RESID 126 (S): 2.010 ----- ----- ----- ----- 0.550 RESID 129 (Q): 8.851 ----- ----- ----- ----- 1.049 RESID 131 (R): 3.887 ----- ----- ----- ----- -0.427 RESID 132 (I): 5.259 ----- ----- ----- ----- -0.241 RESID 133 (R): 5.962 ----- ----- ----- ----- 0.540 RESID 135 (V): 1.413 ----- ----- ----- ----- 1.235 RESID 136 (D): -0.512 ----- ----- ----- ----- -0.202 RESID 137 (V): -2.451 ----- ----- ----- ----- 0.471 RESID 138 (G): 4.097 ----- ----- ----- ----- -0.271 RESID 139 (T): 3.835 ----- ----- ----- ----- 0.368 RESID 141 (I): 4.210 ----- ----- ----- ----- 0.626 RESID 142 (A): -0.967 ----- ----- ----- ----- 0.757 RESID 143 (G): 0.173 ----- ----- ----- ----- 1.929 RESID 144 (V): -1.645 ----- ----- ----- ----- 0.412 RESID 145 (G): 1.502 ----- ----- ----- ----- 0.697 RESID 146 (Y): -1.830 ----- ----- ----- ----- -0.851 RESID 147 (R): 5.431 ----- ----- ----- ----- 0.159 DATA CS_STAT_INFO N RMS: 4.074 ppm Count: 115 Average Difference: -0.294 +/- 4.081 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 116 Average Difference: -0.413 +/- 0.585 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (S): N 123.587 123.587 116.720 6.867 RESID 3 (S): H 9.031 9.031 8.722 0.309 RESID 4 (T): N 116.754 116.754 122.079 -5.325 RESID 4 (T): H 8.556 8.556 7.993 0.563 RESID 5 (V): N 128.336 128.336 125.016 3.320 RESID 5 (V): H 8.817 8.817 8.217 0.600 RESID 6 (T): N 115.974 115.974 124.336 -8.362 RESID 6 (T): H 8.968 8.968 7.860 1.108 RESID 7 (G): N 105.889 105.889 111.906 -6.017 RESID 7 (G): H 8.766 8.766 7.872 0.894 RESID 8 (G): N 105.854 105.854 106.764 -0.910 RESID 8 (G): H 9.126 9.126 7.640 1.486 RESID 9 (Y): N 121.078 121.078 118.300 2.778 RESID 9 (Y): H 8.308 8.308 7.762 0.546 RESID 11 (Q): N 121.317 121.317 119.769 1.548 RESID 11 (Q): H 8.262 8.262 8.619 -0.357 RESID 12 (S): N 123.836 123.836 115.964 7.872 RESID 12 (S): H 9.194 9.194 8.333 0.861 RESID 13 (D): N 124.275 124.275 126.828 -2.553 RESID 13 (D): H 9.099 9.099 7.836 1.263 RESID 14 (A): N 128.864 128.864 127.019 1.845 RESID 14 (A): H 8.660 8.660 8.033 0.627 RESID 15 (Q): H 8.316 8.316 8.637 -0.321 RESID 16 (G): N 112.489 112.489 114.718 -2.229 RESID 16 (G): H 8.701 8.701 8.786 -0.085 RESID 17 (Q): N 119.022 119.022 121.977 -2.955 RESID 17 (Q): H 8.111 8.111 7.610 0.501 RESID 18 (M): N 120.328 120.328 123.824 -3.496 RESID 18 (M): H 8.657 8.657 8.237 0.420 RESID 19 (N): N 117.284 117.284 118.065 -0.781 RESID 19 (N): H 8.009 8.009 8.272 -0.263 RESID 20 (K): N 121.136 121.136 122.116 -0.980 RESID 20 (K): H 8.548 8.548 8.172 0.376 RESID 21 (M): N 119.903 119.903 118.227 1.676 RESID 21 (M): H 8.618 8.618 7.838 0.780 RESID 22 (G): N 111.196 111.196 107.483 3.713 RESID 22 (G): H 8.501 8.501 8.227 0.274 RESID 23 (G): N 109.325 109.325 107.878 1.447 RESID 23 (G): H 8.092 8.092 7.718 0.374 RESID 24 (F): N 120.147 120.147 123.941 -3.794 RESID 24 (F): H 9.306 9.306 8.103 1.203 RESID 25 (N): N 118.392 118.392 121.419 -3.027 RESID 25 (N): H 8.516 8.516 8.135 0.381 RESID 26 (L): N 125.392 125.392 125.042 0.350 RESID 26 (L): H 9.381 9.381 8.123 1.258 RESID 27 (K): N 117.292 117.292 120.519 -3.227 RESID 27 (K): H 8.886 8.886 8.497 0.389 RESID 28 (Y): N 120.230 120.230 119.928 0.302 RESID 28 (Y): H 8.358 8.358 8.505 -0.147 RESID 29 (R): N 129.080 129.080 122.329 6.751 RESID 29 (R): H 8.503 8.503 7.915 0.588 RESID 30 (Y): N 126.838 126.838 123.912 2.926 RESID 30 (Y): H 8.891 8.891 8.041 0.850 RESID 31 (E): N 128.005 128.005 120.988 7.017 RESID 31 (E): H 8.202 8.202 8.757 -0.555 RESID 32 (E): N 122.404 122.404 124.123 -1.719 RESID 32 (E): H 9.137 9.137 8.797 0.340 RESID 33 (D): N 121.672 121.672 124.354 -2.682 RESID 33 (D): H 8.599 8.599 9.029 -0.430 RESID 35 (S): N 113.001 113.001 113.721 -0.720 RESID 35 (S): H 7.363 7.363 7.676 -0.313 RESID 37 (L): N 123.171 123.171 122.427 0.744 RESID 37 (L): H 8.027 8.027 7.368 0.659 RESID 38 (G): N 115.826 115.826 111.932 3.894 RESID 38 (G): H 9.050 9.050 7.891 1.159 RESID 39 (V): N 117.450 117.450 118.395 -0.945 RESID 39 (V): H 8.082 8.082 7.675 0.407 RESID 40 (I): N 125.944 125.944 120.550 5.394 RESID 40 (I): H 9.229 9.229 8.676 0.553 RESID 41 (G): N 111.187 111.187 110.098 1.089 RESID 41 (G): H 9.112 9.112 8.392 0.720 RESID 42 (S): N 116.459 116.459 119.095 -2.636 RESID 42 (S): H 9.282 9.282 8.194 1.088 RESID 43 (F): N 128.932 128.932 122.770 6.162 RESID 43 (F): H 9.335 9.335 8.453 0.882 RESID 44 (T): N 126.670 126.670 118.344 8.326 RESID 44 (T): H 8.685 8.685 8.327 0.358 RESID 45 (Y): N 125.515 125.515 128.209 -2.694 RESID 45 (Y): H 8.176 8.176 8.650 -0.474 RESID 46 (T): N 117.315 117.315 125.654 -8.339 RESID 46 (T): H 8.574 8.574 8.498 0.076 RESID 47 (E): N 111.930 111.930 124.516 -12.586 RESID 47 (E): H 8.338 8.338 8.212 0.126 RESID 49 (S): N 123.107 123.107 117.615 5.492 RESID 49 (S): H 8.611 8.611 8.631 -0.020 RESID 52 (A): N 127.376 127.376 127.521 -0.145 RESID 52 (A): H 8.512 8.512 8.536 -0.024 RESID 55 (G): N 110.790 110.790 106.329 4.461 RESID 55 (G): H 8.245 8.245 7.601 0.644 RESID 56 (D): N 120.332 120.332 121.653 -1.321 RESID 56 (D): H 7.848 7.848 7.988 -0.140 RESID 57 (Y): N 121.702 121.702 115.931 5.771 RESID 57 (Y): H 8.313 8.313 7.554 0.759 RESID 58 (N): N 122.198 122.198 117.479 4.719 RESID 58 (N): H 8.360 8.360 8.853 -0.493 RESID 59 (K): N 121.010 121.010 117.418 3.592 RESID 59 (K): H 8.276 8.276 8.026 0.250 RESID 60 (N): N 123.086 123.086 120.437 2.649 RESID 60 (N): H 8.397 8.397 8.497 -0.100 RESID 61 (Q): N 120.020 120.020 117.938 2.082 RESID 61 (Q): H 8.499 8.499 8.209 0.290 RESID 62 (Y): N 123.137 123.137 124.147 -1.010 RESID 62 (Y): H 8.650 8.650 8.172 0.478 RESID 63 (Y): N 123.929 123.929 129.192 -5.263 RESID 63 (Y): H 8.381 8.381 7.907 0.474 RESID 64 (G): N 106.738 106.738 110.587 -3.849 RESID 64 (G): H 8.704 8.704 7.294 1.410 RESID 65 (I): N 128.892 128.892 119.169 9.723 RESID 65 (I): H 9.140 9.140 8.003 1.137 RESID 66 (T): N 115.392 115.392 120.003 -4.611 RESID 66 (T): H 9.025 9.025 7.781 1.244 RESID 67 (A): N 118.885 118.885 127.237 -8.352 RESID 67 (A): H 9.387 9.387 8.456 0.931 RESID 68 (G): N 103.875 103.875 106.259 -2.384 RESID 68 (G): H 9.016 9.016 7.786 1.230 RESID 70 (A): N 120.214 120.214 119.358 0.856 RESID 70 (A): H 7.875 7.875 7.379 0.496 RESID 71 (Y): N 125.130 125.130 120.164 4.966 RESID 71 (Y): H 9.786 9.786 9.159 0.627 RESID 72 (R): N 131.150 131.150 125.532 5.618 RESID 72 (R): H 8.860 8.860 8.895 -0.035 RESID 73 (I): N 129.066 129.066 125.684 3.382 RESID 73 (I): H 8.475 8.475 8.849 -0.374 RESID 77 (A): N 124.611 124.611 114.756 9.855 RESID 77 (A): H 7.817 7.817 7.477 0.340 RESID 78 (S): N 112.605 112.605 114.244 -1.639 RESID 78 (S): H 8.195 8.195 8.372 -0.177 RESID 79 (I): N 119.871 119.871 123.387 -3.516 RESID 79 (I): H 9.072 9.072 8.442 0.630 RESID 80 (Y): N 119.773 119.773 125.149 -5.376 RESID 80 (Y): H 8.439 8.439 8.123 0.316 RESID 81 (G): N 105.795 105.795 106.930 -1.135 RESID 81 (G): H 8.135 8.135 8.088 0.047 RESID 82 (V): N 111.057 111.057 116.428 -5.371 RESID 82 (V): H 8.553 8.553 8.846 -0.293 RESID 83 (V): N 113.157 113.157 124.129 -10.972 RESID 83 (V): H 9.021 9.021 7.806 1.215 RESID 84 (G): N 107.838 107.838 111.850 -4.012 RESID 84 (G): H 8.593 8.593 7.447 1.146 RESID 85 (V): N 122.494 122.494 118.946 3.548 RESID 85 (V): H 8.977 8.977 8.186 0.791 RESID 86 (G): N 113.663 113.663 111.760 1.903 RESID 86 (G): H 8.871 8.871 8.483 0.388 RESID 87 (Y): N 123.276 123.276 120.965 2.311 RESID 87 (Y): H 9.213 9.213 8.913 0.300 RESID 89 (K): N 122.370 122.370 126.548 -4.178 RESID 89 (K): H 8.130 8.130 7.798 0.332 RESID 91 (Q): N 121.297 121.297 121.080 0.217 RESID 91 (Q): H 8.374 8.374 8.827 -0.453 RESID 95 (Y): N 123.254 123.254 120.318 2.936 RESID 95 (Y): H 8.263 8.263 7.843 0.420 RESID 98 (Y): N 122.383 122.383 119.112 3.271 RESID 98 (Y): H 8.110 8.110 8.436 -0.326 RESID 99 (K): N 122.511 122.511 121.631 0.880 RESID 99 (K): H 8.019 8.019 8.153 -0.134 RESID 102 (T): N 113.735 113.735 115.279 -1.544 RESID 102 (T): H 8.167 8.167 7.562 0.605 RESID 103 (S): N 119.198 119.198 122.865 -3.667 RESID 103 (S): H 8.381 8.381 7.820 0.561 RESID 104 (D): N 122.272 122.272 121.079 1.193 RESID 104 (D): H 8.203 8.203 8.168 0.035 RESID 105 (Y): N 116.595 116.595 119.025 -2.430 RESID 105 (Y): H 8.636 8.636 8.313 0.323 RESID 106 (G): N 108.162 108.162 107.476 0.686 RESID 106 (G): H 9.253 9.253 8.071 1.182 RESID 107 (F): N 121.007 121.007 122.259 -1.252 RESID 107 (F): H 8.777 8.777 8.090 0.687 RESID 109 (Y): N 117.796 117.796 116.042 1.754 RESID 109 (Y): H 8.596 8.596 7.760 0.836 RESID 110 (G): N 105.777 105.777 106.740 -0.963 RESID 110 (G): H 9.008 9.008 8.155 0.853 RESID 111 (A): N 118.846 118.846 120.026 -1.180 RESID 111 (A): H 8.492 8.492 7.723 0.769 RESID 112 (G): N 105.658 105.658 104.835 0.823 RESID 112 (G): H 7.893 7.893 7.217 0.676 RESID 113 (L): N 116.176 116.176 118.579 -2.403 RESID 113 (L): H 9.009 9.009 6.959 2.050 RESID 114 (Q): N 115.313 115.313 121.847 -6.534 RESID 114 (Q): H 7.930 7.930 8.758 -0.828 RESID 116 (N): N 119.872 119.872 121.242 -1.370 RESID 116 (N): H 9.498 9.498 7.764 1.734 RESID 118 (M): N 109.702 109.702 118.969 -9.267 RESID 118 (M): H 7.330 7.330 7.629 -0.299 RESID 119 (E): N 120.422 120.422 123.310 -2.888 RESID 119 (E): H 9.090 9.090 8.778 0.312 RESID 120 (N): N 111.509 111.509 114.584 -3.075 RESID 120 (N): H 8.385 8.385 8.198 0.187 RESID 121 (V): N 117.347 117.347 119.850 -2.503 RESID 121 (V): H 7.551 7.551 7.395 0.156 RESID 122 (A): N 126.585 126.585 127.081 -0.496 RESID 122 (A): H 8.209 8.209 8.109 0.100 RESID 123 (L): N 120.129 120.129 121.295 -1.166 RESID 123 (L): H 9.050 9.050 8.492 0.558 RESID 124 (D): N 126.759 126.759 121.277 5.482 RESID 124 (D): H 8.603 8.603 8.217 0.386 RESID 125 (F): N 122.992 122.992 120.670 2.322 RESID 125 (F): H 8.705 8.705 7.881 0.824 RESID 126 (S): N 118.579 118.579 115.827 2.752 RESID 126 (S): H 9.364 9.364 7.693 1.671 RESID 129 (Q): N 128.676 128.676 126.065 2.611 RESID 129 (Q): H 9.398 9.398 7.612 1.786 RESID 131 (R): N 126.760 126.760 121.996 4.764 RESID 131 (R): H 7.826 7.826 8.428 -0.602 RESID 132 (I): N 129.144 129.144 124.887 4.257 RESID 132 (I): H 8.799 8.799 9.027 -0.228 RESID 133 (R): N 127.114 127.114 123.924 3.190 RESID 133 (R): H 9.414 9.414 8.833 0.581 RESID 135 (V): N 124.503 124.503 122.488 2.015 RESID 135 (V): H 8.307 8.307 7.071 1.236 RESID 136 (D): N 127.436 127.436 127.631 -0.195 RESID 136 (D): H 8.001 8.001 8.258 -0.257 RESID 137 (V): N 123.910 123.910 125.549 -1.639 RESID 137 (V): H 8.756 8.756 8.086 0.669 RESID 138 (G): N 116.455 116.455 112.440 4.015 RESID 138 (G): H 8.349 8.349 9.128 -0.779 RESID 139 (T): N 124.794 124.794 120.343 4.451 RESID 139 (T): H 8.727 8.727 7.597 1.130 RESID 141 (I): N 124.275 124.275 118.479 5.796 RESID 141 (I): H 9.099 9.099 7.378 1.721 RESID 142 (A): N 127.355 127.355 124.521 2.834 RESID 142 (A): H 8.499 8.499 7.927 0.572 RESID 143 (G): N 108.725 108.725 108.606 0.119 RESID 143 (G): H 9.570 9.570 8.003 1.567 RESID 144 (V): N 114.300 114.300 119.951 -5.651 RESID 144 (V): H 8.868 8.868 8.207 0.661 RESID 145 (G): N 107.482 107.482 109.484 -2.002 RESID 145 (G): H 8.718 8.718 8.080 0.638 RESID 146 (Y): N 121.832 121.832 122.352 -0.520 RESID 146 (Y): H 8.411 8.411 8.560 -0.149 RESID 147 (R): N 130.069 130.069 123.816 6.253 RESID 147 (R): H 7.621 7.621 7.493 0.128 N HA C CA CB H RESID 4 (T): -5.325 ----- ----- ----- ----- 0.563 RESID 5 (V): 3.320 ----- ----- ----- ----- 0.600 RESID 6 (T): -8.362 ----- ----- ----- ----- 1.108 RESID 7 (G): -6.017 ----- ----- ----- ----- 0.894 RESID 8 (G): -0.910 ----- ----- ----- ----- 1.486 RESID 9 (Y): 2.778 ----- ----- ----- ----- 0.546 RESID 11 (Q): 1.548 ----- ----- ----- ----- -0.357 RESID 12 (S): 7.872 ----- ----- ----- ----- 0.861 RESID 13 (D): -2.553 ----- ----- ----- ----- 1.263 RESID 14 (A): 1.845 ----- ----- ----- ----- 0.627 RESID 15 (Q): ----- ----- ----- ----- ----- -0.321 RESID 16 (G): -2.229 ----- ----- ----- ----- -0.085 RESID 17 (Q): -2.955 ----- ----- ----- ----- 0.501 RESID 18 (M): -3.496 ----- ----- ----- ----- 0.420 RESID 19 (N): -0.781 ----- ----- ----- ----- -0.263 RESID 20 (K): -0.980 ----- ----- ----- ----- 0.376 RESID 21 (M): 1.676 ----- ----- ----- ----- 0.780 RESID 22 (G): 3.713 ----- ----- ----- ----- 0.274 RESID 23 (G): 1.447 ----- ----- ----- ----- 0.374 RESID 24 (F): -3.794 ----- ----- ----- ----- 1.203 RESID 25 (N): -3.027 ----- ----- ----- ----- 0.381 RESID 26 (L): 0.350 ----- ----- ----- ----- 1.258 RESID 27 (K): -3.227 ----- ----- ----- ----- 0.389 RESID 28 (Y): 0.302 ----- ----- ----- ----- -0.147 RESID 29 (R): 6.751 ----- ----- ----- ----- 0.588 RESID 30 (Y): 2.926 ----- ----- ----- ----- 0.850 RESID 31 (E): 7.017 ----- ----- ----- ----- -0.555 RESID 32 (E): -1.719 ----- ----- ----- ----- 0.340 RESID 33 (D): -2.682 ----- ----- ----- ----- -0.430 RESID 35 (S): -0.720 ----- ----- ----- ----- -0.313 RESID 37 (L): 0.744 ----- ----- ----- ----- 0.659 RESID 38 (G): 3.894 ----- ----- ----- ----- 1.159 RESID 39 (V): -0.945 ----- ----- ----- ----- 0.407 RESID 40 (I): 5.394 ----- ----- ----- ----- 0.553 RESID 41 (G): 1.089 ----- ----- ----- ----- 0.720 RESID 42 (S): -2.636 ----- ----- ----- ----- 1.088 RESID 43 (F): 6.162 ----- ----- ----- ----- 0.882 RESID 44 (T): 8.326 ----- ----- ----- ----- 0.358 RESID 45 (Y): -2.694 ----- ----- ----- ----- -0.474 RESID 46 (T): -8.339 ----- ----- ----- ----- 0.076 RESID 47 (E): -12.586 ----- ----- ----- ----- 0.126 RESID 49 (S): 5.492 ----- ----- ----- ----- -0.020 RESID 52 (A): -0.145 ----- ----- ----- ----- -0.024 RESID 55 (G): 4.461 ----- ----- ----- ----- 0.644 RESID 56 (D): -1.321 ----- ----- ----- ----- -0.140 RESID 57 (Y): 5.771 ----- ----- ----- ----- 0.759 RESID 58 (N): 4.719 ----- ----- ----- ----- -0.493 RESID 59 (K): 3.592 ----- ----- ----- ----- 0.250 RESID 60 (N): 2.649 ----- ----- ----- ----- -0.100 RESID 61 (Q): 2.082 ----- ----- ----- ----- 0.290 RESID 62 (Y): -1.010 ----- ----- ----- ----- 0.478 RESID 63 (Y): -5.263 ----- ----- ----- ----- 0.474 RESID 64 (G): -3.849 ----- ----- ----- ----- 1.410 RESID 65 (I): 9.723 ----- ----- ----- ----- 1.137 RESID 66 (T): -4.611 ----- ----- ----- ----- 1.244 RESID 67 (A): -8.352 ----- ----- ----- ----- 0.931 RESID 68 (G): -2.384 ----- ----- ----- ----- 1.230 RESID 70 (A): 0.856 ----- ----- ----- ----- 0.496 RESID 71 (Y): 4.966 ----- ----- ----- ----- 0.627 RESID 72 (R): 5.618 ----- ----- ----- ----- -0.035 RESID 73 (I): 3.382 ----- ----- ----- ----- -0.374 RESID 77 (A): 9.855 ----- ----- ----- ----- 0.340 RESID 78 (S): -1.639 ----- ----- ----- ----- -0.177 RESID 79 (I): -3.516 ----- ----- ----- ----- 0.630 RESID 80 (Y): -5.376 ----- ----- ----- ----- 0.316 RESID 81 (G): -1.135 ----- ----- ----- ----- 0.047 RESID 82 (V): -5.371 ----- ----- ----- ----- -0.293 RESID 83 (V): -10.972 ----- ----- ----- ----- 1.215 RESID 84 (G): -4.012 ----- ----- ----- ----- 1.146 RESID 85 (V): 3.548 ----- ----- ----- ----- 0.791 RESID 86 (G): 1.903 ----- ----- ----- ----- 0.388 RESID 87 (Y): 2.311 ----- ----- ----- ----- 0.300 RESID 89 (K): -4.178 ----- ----- ----- ----- 0.332 RESID 91 (Q): 0.217 ----- ----- ----- ----- -0.453 RESID 95 (Y): 2.936 ----- ----- ----- ----- 0.420 RESID 98 (Y): 3.271 ----- ----- ----- ----- -0.326 RESID 99 (K): 0.880 ----- ----- ----- ----- -0.134 RESID 102 (T): -1.544 ----- ----- ----- ----- 0.605 RESID 103 (S): -3.667 ----- ----- ----- ----- 0.561 RESID 104 (D): 1.193 ----- ----- ----- ----- 0.035 RESID 105 (Y): -2.430 ----- ----- ----- ----- 0.323 RESID 106 (G): 0.686 ----- ----- ----- ----- 1.182 RESID 107 (F): -1.252 ----- ----- ----- ----- 0.687 RESID 109 (Y): 1.754 ----- ----- ----- ----- 0.836 RESID 110 (G): -0.963 ----- ----- ----- ----- 0.853 RESID 111 (A): -1.180 ----- ----- ----- ----- 0.769 RESID 112 (G): 0.823 ----- ----- ----- ----- 0.676 RESID 113 (L): -2.403 ----- ----- ----- ----- 2.050 RESID 114 (Q): -6.534 ----- ----- ----- ----- -0.828 RESID 116 (N): -1.370 ----- ----- ----- ----- 1.734 RESID 118 (M): -9.267 ----- ----- ----- ----- -0.299 RESID 119 (E): -2.888 ----- ----- ----- ----- 0.312 RESID 120 (N): -3.075 ----- ----- ----- ----- 0.187 RESID 121 (V): -2.503 ----- ----- ----- ----- 0.156 RESID 122 (A): -0.496 ----- ----- ----- ----- 0.100 RESID 123 (L): -1.166 ----- ----- ----- ----- 0.558 RESID 124 (D): 5.482 ----- ----- ----- ----- 0.386 RESID 125 (F): 2.322 ----- ----- ----- ----- 0.824 RESID 126 (S): 2.752 ----- ----- ----- ----- 1.671 RESID 129 (Q): 2.611 ----- ----- ----- ----- 1.786 RESID 131 (R): 4.764 ----- ----- ----- ----- -0.602 RESID 132 (I): 4.257 ----- ----- ----- ----- -0.228 RESID 133 (R): 3.190 ----- ----- ----- ----- 0.581 RESID 135 (V): 2.015 ----- ----- ----- ----- 1.236 RESID 136 (D): -0.195 ----- ----- ----- ----- -0.257 RESID 137 (V): -1.639 ----- ----- ----- ----- 0.669 RESID 138 (G): 4.015 ----- ----- ----- ----- -0.779 RESID 139 (T): 4.451 ----- ----- ----- ----- 1.130 RESID 141 (I): 5.796 ----- ----- ----- ----- 1.721 RESID 142 (A): 2.834 ----- ----- ----- ----- 0.572 RESID 143 (G): 0.119 ----- ----- ----- ----- 1.567 RESID 144 (V): -5.651 ----- ----- ----- ----- 0.661 RESID 145 (G): -2.002 ----- ----- ----- ----- 0.638 RESID 146 (Y): -0.520 ----- ----- ----- ----- -0.149 RESID 147 (R): 6.253 ----- ----- ----- ----- 0.128 DATA CS_STAT_INFO N RMS: 4.295 ppm Count: 115 Average Difference: -0.154 +/- 4.311 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.757 ppm Count: 116 Average Difference: -0.469 +/- 0.597 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (S): N 123.587 123.587 118.373 5.214 RESID 3 (S): H 9.031 9.031 8.499 0.532 RESID 4 (T): N 116.754 116.754 115.273 1.481 RESID 4 (T): H 8.556 8.556 8.185 0.371 RESID 5 (V): N 128.336 128.336 123.064 5.272 RESID 5 (V): H 8.817 8.817 8.752 0.065 RESID 6 (T): N 115.974 115.974 122.614 -6.640 RESID 6 (T): H 8.968 8.968 7.954 1.014 RESID 7 (G): N 105.889 105.889 112.055 -6.166 RESID 7 (G): H 8.766 8.766 7.939 0.827 RESID 8 (G): N 105.854 105.854 106.453 -0.599 RESID 8 (G): H 9.126 9.126 7.636 1.490 RESID 9 (Y): N 121.078 121.078 117.063 4.015 RESID 9 (Y): H 8.308 8.308 7.597 0.711 RESID 11 (Q): N 121.317 121.317 120.894 0.423 RESID 11 (Q): H 8.262 8.262 8.627 -0.365 RESID 12 (S): N 123.836 123.836 116.490 7.346 RESID 12 (S): H 9.194 9.194 8.231 0.963 RESID 13 (D): N 124.275 124.275 122.502 1.773 RESID 13 (D): H 9.099 9.099 8.236 0.863 RESID 14 (A): N 128.864 128.864 122.845 6.019 RESID 14 (A): H 8.660 8.660 8.232 0.428 RESID 15 (Q): H 8.316 8.316 7.964 0.352 RESID 16 (G): N 112.489 112.489 113.052 -0.563 RESID 16 (G): H 8.701 8.701 8.654 0.047 RESID 17 (Q): N 119.022 119.022 118.893 0.129 RESID 17 (Q): H 8.111 8.111 7.292 0.819 RESID 18 (M): N 120.328 120.328 118.711 1.617 RESID 18 (M): H 8.657 8.657 8.665 -0.008 RESID 19 (N): N 117.284 117.284 113.337 3.947 RESID 19 (N): H 8.009 8.009 8.009 0.000 RESID 20 (K): N 121.136 121.136 120.400 0.736 RESID 20 (K): H 8.548 8.548 8.329 0.219 RESID 21 (M): N 119.903 119.903 118.598 1.305 RESID 21 (M): H 8.618 8.618 7.885 0.733 RESID 22 (G): N 111.196 111.196 107.240 3.956 RESID 22 (G): H 8.501 8.501 8.199 0.302 RESID 23 (G): N 109.325 109.325 107.340 1.985 RESID 23 (G): H 8.092 8.092 8.043 0.049 RESID 24 (F): N 120.147 120.147 126.260 -6.113 RESID 24 (F): H 9.306 9.306 8.184 1.122 RESID 25 (N): N 118.392 118.392 125.131 -6.739 RESID 25 (N): H 8.516 8.516 7.731 0.785 RESID 26 (L): N 125.392 125.392 124.271 1.121 RESID 26 (L): H 9.381 9.381 8.001 1.380 RESID 27 (K): N 117.292 117.292 124.753 -7.461 RESID 27 (K): H 8.886 8.886 8.810 0.076 RESID 28 (Y): N 120.230 120.230 120.198 0.032 RESID 28 (Y): H 8.358 8.358 8.178 0.180 RESID 29 (R): N 129.080 129.080 121.785 7.295 RESID 29 (R): H 8.503 8.503 7.963 0.540 RESID 30 (Y): N 126.838 126.838 123.855 2.983 RESID 30 (Y): H 8.891 8.891 8.283 0.608 RESID 31 (E): N 128.005 128.005 121.477 6.528 RESID 31 (E): H 8.202 8.202 8.442 -0.240 RESID 32 (E): N 122.404 122.404 124.277 -1.873 RESID 32 (E): H 9.137 9.137 8.519 0.618 RESID 33 (D): N 121.672 121.672 123.376 -1.704 RESID 33 (D): H 8.599 8.599 8.839 -0.240 RESID 35 (S): N 113.001 113.001 111.955 1.046 RESID 35 (S): H 7.363 7.363 7.576 -0.213 RESID 37 (L): N 123.171 123.171 122.382 0.789 RESID 37 (L): H 8.027 8.027 7.534 0.493 RESID 38 (G): N 115.826 115.826 113.210 2.616 RESID 38 (G): H 9.050 9.050 7.793 1.257 RESID 39 (V): N 117.450 117.450 124.109 -6.659 RESID 39 (V): H 8.082 8.082 7.863 0.219 RESID 40 (I): N 125.944 125.944 128.073 -2.129 RESID 40 (I): H 9.229 9.229 8.663 0.566 RESID 41 (G): N 111.187 111.187 111.678 -0.491 RESID 41 (G): H 9.112 9.112 8.542 0.570 RESID 42 (S): N 116.459 116.459 117.676 -1.217 RESID 42 (S): H 9.282 9.282 8.437 0.845 RESID 43 (F): N 128.932 128.932 123.529 5.403 RESID 43 (F): H 9.335 9.335 8.162 1.173 RESID 44 (T): N 126.670 126.670 118.342 8.328 RESID 44 (T): H 8.685 8.685 7.912 0.773 RESID 45 (Y): N 125.515 125.515 124.507 1.008 RESID 45 (Y): H 8.176 8.176 8.555 -0.379 RESID 46 (T): N 117.315 117.315 121.627 -4.312 RESID 46 (T): H 8.574 8.574 8.820 -0.246 RESID 47 (E): N 111.930 111.930 122.904 -10.974 RESID 47 (E): H 8.338 8.338 8.406 -0.068 RESID 49 (S): N 123.107 123.107 121.469 1.638 RESID 49 (S): H 8.611 8.611 8.539 0.072 RESID 52 (A): N 127.376 127.376 122.370 5.006 RESID 52 (A): H 8.512 8.512 8.188 0.324 RESID 55 (G): N 110.790 110.790 108.804 1.986 RESID 55 (G): H 8.245 8.245 7.515 0.730 RESID 56 (D): N 120.332 120.332 119.773 0.559 RESID 56 (D): H 7.848 7.848 8.075 -0.227 RESID 57 (Y): N 121.702 121.702 123.123 -1.421 RESID 57 (Y): H 8.313 8.313 8.438 -0.125 RESID 58 (N): N 122.198 122.198 120.261 1.937 RESID 58 (N): H 8.360 8.360 8.587 -0.227 RESID 59 (K): N 121.010 121.010 120.046 0.964 RESID 59 (K): H 8.276 8.276 8.402 -0.126 RESID 60 (N): N 123.086 123.086 116.961 6.125 RESID 60 (N): H 8.397 8.397 7.945 0.452 RESID 61 (Q): N 120.020 120.020 116.888 3.132 RESID 61 (Q): H 8.499 8.499 7.917 0.582 RESID 62 (Y): N 123.137 123.137 119.465 3.672 RESID 62 (Y): H 8.650 8.650 9.088 -0.438 RESID 63 (Y): N 123.929 123.929 126.714 -2.785 RESID 63 (Y): H 8.381 8.381 9.402 -1.021 RESID 64 (G): N 106.738 106.738 112.027 -5.289 RESID 64 (G): H 8.704 8.704 7.306 1.398 RESID 65 (I): N 128.892 128.892 125.424 3.468 RESID 65 (I): H 9.140 9.140 7.943 1.197 RESID 66 (T): N 115.392 115.392 122.709 -7.317 RESID 66 (T): H 9.025 9.025 7.909 1.116 RESID 67 (A): N 118.885 118.885 126.237 -7.352 RESID 67 (A): H 9.387 9.387 8.195 1.192 RESID 68 (G): N 103.875 103.875 106.783 -2.908 RESID 68 (G): H 9.016 9.016 7.878 1.138 RESID 70 (A): N 120.214 120.214 119.870 0.344 RESID 70 (A): H 7.875 7.875 7.969 -0.094 RESID 71 (Y): N 125.130 125.130 119.743 5.387 RESID 71 (Y): H 9.786 9.786 8.056 1.730 RESID 72 (R): N 131.150 131.150 125.539 5.611 RESID 72 (R): H 8.860 8.860 8.713 0.147 RESID 73 (I): N 129.066 129.066 127.725 1.341 RESID 73 (I): H 8.475 8.475 8.291 0.184 RESID 77 (A): N 124.611 124.611 121.134 3.477 RESID 77 (A): H 7.817 7.817 7.635 0.182 RESID 78 (S): N 112.605 112.605 118.125 -5.520 RESID 78 (S): H 8.195 8.195 7.913 0.282 RESID 79 (I): N 119.871 119.871 121.398 -1.527 RESID 79 (I): H 9.072 9.072 8.083 0.989 RESID 80 (Y): N 119.773 119.773 124.457 -4.684 RESID 80 (Y): H 8.439 8.439 8.818 -0.379 RESID 81 (G): N 105.795 105.795 108.476 -2.681 RESID 81 (G): H 8.135 8.135 8.196 -0.061 RESID 82 (V): N 111.057 111.057 115.569 -4.512 RESID 82 (V): H 8.553 8.553 9.022 -0.469 RESID 83 (V): N 113.157 113.157 123.382 -10.225 RESID 83 (V): H 9.021 9.021 7.781 1.240 RESID 84 (G): N 107.838 107.838 111.087 -3.249 RESID 84 (G): H 8.593 8.593 7.675 0.918 RESID 85 (V): N 122.494 122.494 118.935 3.559 RESID 85 (V): H 8.977 8.977 7.859 1.118 RESID 86 (G): N 113.663 113.663 111.456 2.207 RESID 86 (G): H 8.871 8.871 8.426 0.445 RESID 87 (Y): N 123.276 123.276 121.769 1.507 RESID 87 (Y): H 9.213 9.213 9.354 -0.141 RESID 89 (K): N 122.370 122.370 124.128 -1.758 RESID 89 (K): H 8.130 8.130 7.715 0.415 RESID 91 (Q): N 121.297 121.297 119.967 1.330 RESID 91 (Q): H 8.374 8.374 8.761 -0.387 RESID 95 (Y): N 123.254 123.254 121.142 2.112 RESID 95 (Y): H 8.263 8.263 8.031 0.232 RESID 98 (Y): N 122.383 122.383 120.895 1.488 RESID 98 (Y): H 8.110 8.110 8.832 -0.722 RESID 99 (K): N 122.511 122.511 117.862 4.649 RESID 99 (K): H 8.019 8.019 8.354 -0.335 RESID 102 (T): N 113.735 113.735 112.498 1.237 RESID 102 (T): H 8.167 8.167 8.026 0.141 RESID 103 (S): N 119.198 119.198 115.878 3.320 RESID 103 (S): H 8.381 8.381 7.767 0.614 RESID 104 (D): N 122.272 122.272 121.812 0.460 RESID 104 (D): H 8.203 8.203 8.087 0.116 RESID 105 (Y): N 116.595 116.595 120.369 -3.774 RESID 105 (Y): H 8.636 8.636 8.023 0.613 RESID 106 (G): N 108.162 108.162 105.818 2.344 RESID 106 (G): H 9.253 9.253 7.730 1.523 RESID 107 (F): N 121.007 121.007 120.433 0.574 RESID 107 (F): H 8.777 8.777 7.974 0.803 RESID 109 (Y): N 117.796 117.796 118.065 -0.269 RESID 109 (Y): H 8.596 8.596 7.926 0.670 RESID 110 (G): N 105.777 105.777 106.766 -0.989 RESID 110 (G): H 9.008 9.008 8.361 0.647 RESID 111 (A): N 118.846 118.846 119.849 -1.003 RESID 111 (A): H 8.492 8.492 7.854 0.638 RESID 112 (G): N 105.658 105.658 105.456 0.202 RESID 112 (G): H 7.893 7.893 8.528 -0.635 RESID 113 (L): N 116.176 116.176 114.180 1.996 RESID 113 (L): H 9.009 9.009 8.608 0.401 RESID 114 (Q): N 115.313 115.313 119.236 -3.923 RESID 114 (Q): H 7.930 7.930 8.261 -0.331 RESID 116 (N): N 119.872 119.872 121.805 -1.933 RESID 116 (N): H 9.498 9.498 7.879 1.619 RESID 118 (M): N 109.702 109.702 117.472 -7.770 RESID 118 (M): H 7.330 7.330 7.394 -0.063 RESID 119 (E): N 120.422 120.422 125.174 -4.752 RESID 119 (E): H 9.090 9.090 8.873 0.217 RESID 120 (N): N 111.509 111.509 115.052 -3.543 RESID 120 (N): H 8.385 8.385 8.281 0.104 RESID 121 (V): N 117.347 117.347 118.992 -1.645 RESID 121 (V): H 7.551 7.551 7.089 0.462 RESID 122 (A): N 126.585 126.585 130.517 -3.932 RESID 122 (A): H 8.209 8.209 8.737 -0.528 RESID 123 (L): N 120.129 120.129 119.645 0.484 RESID 123 (L): H 9.050 9.050 8.316 0.734 RESID 124 (D): N 126.759 126.759 123.780 2.979 RESID 124 (D): H 8.603 8.603 8.183 0.420 RESID 125 (F): N 122.992 122.992 125.602 -2.610 RESID 125 (F): H 8.705 8.705 8.749 -0.044 RESID 126 (S): N 118.579 118.579 119.480 -0.901 RESID 126 (S): H 9.364 9.364 7.594 1.770 RESID 129 (Q): N 128.676 128.676 124.732 3.944 RESID 129 (Q): H 9.398 9.398 7.671 1.727 RESID 131 (R): N 126.760 126.760 125.955 0.805 RESID 131 (R): H 7.826 7.826 8.194 -0.368 RESID 132 (I): N 129.144 129.144 123.188 5.956 RESID 132 (I): H 8.799 8.799 9.086 -0.287 RESID 133 (R): N 127.114 127.114 120.535 6.579 RESID 133 (R): H 9.414 9.414 8.785 0.629 RESID 135 (V): N 124.503 124.503 115.921 8.582 RESID 135 (V): H 8.307 8.307 7.069 1.238 RESID 136 (D): N 127.436 127.436 125.621 1.815 RESID 136 (D): H 8.001 8.001 8.085 -0.084 RESID 137 (V): N 123.910 123.910 123.178 0.732 RESID 137 (V): H 8.756 8.756 8.058 0.698 RESID 138 (G): N 116.455 116.455 111.948 4.507 RESID 138 (G): H 8.349 8.349 8.086 0.263 RESID 139 (T): N 124.794 124.794 119.337 5.457 RESID 139 (T): H 8.727 8.727 8.040 0.687 RESID 141 (I): N 124.275 124.275 120.531 3.744 RESID 141 (I): H 9.099 9.099 7.509 1.590 RESID 142 (A): N 127.355 127.355 128.004 -0.649 RESID 142 (A): H 8.499 8.499 7.694 0.805 RESID 143 (G): N 108.725 108.725 109.539 -0.814 RESID 143 (G): H 9.570 9.570 7.877 1.693 RESID 144 (V): N 114.300 114.300 119.548 -5.248 RESID 144 (V): H 8.868 8.868 8.035 0.833 RESID 145 (G): N 107.482 107.482 110.851 -3.369 RESID 145 (G): H 8.718 8.718 8.064 0.654 RESID 146 (Y): N 121.832 121.832 124.880 -3.048 RESID 146 (Y): H 8.411 8.411 9.208 -0.797 RESID 147 (R): N 130.069 130.069 128.056 2.013 RESID 147 (R): H 7.621 7.621 7.673 -0.052 N HA C CA CB H RESID 4 (T): 1.481 ----- ----- ----- ----- 0.371 RESID 5 (V): 5.272 ----- ----- ----- ----- 0.065 RESID 6 (T): -6.640 ----- ----- ----- ----- 1.014 RESID 7 (G): -6.166 ----- ----- ----- ----- 0.827 RESID 8 (G): -0.599 ----- ----- ----- ----- 1.490 RESID 9 (Y): 4.015 ----- ----- ----- ----- 0.711 RESID 11 (Q): 0.423 ----- ----- ----- ----- -0.365 RESID 12 (S): 7.346 ----- ----- ----- ----- 0.963 RESID 13 (D): 1.773 ----- ----- ----- ----- 0.863 RESID 14 (A): 6.019 ----- ----- ----- ----- 0.428 RESID 15 (Q): ----- ----- ----- ----- ----- 0.352 RESID 16 (G): -0.563 ----- ----- ----- ----- 0.047 RESID 17 (Q): 0.129 ----- ----- ----- ----- 0.819 RESID 18 (M): 1.617 ----- ----- ----- ----- -0.008 RESID 19 (N): 3.947 ----- ----- ----- ----- 0.000 RESID 20 (K): 0.736 ----- ----- ----- ----- 0.219 RESID 21 (M): 1.305 ----- ----- ----- ----- 0.733 RESID 22 (G): 3.956 ----- ----- ----- ----- 0.302 RESID 23 (G): 1.985 ----- ----- ----- ----- 0.049 RESID 24 (F): -6.113 ----- ----- ----- ----- 1.122 RESID 25 (N): -6.739 ----- ----- ----- ----- 0.785 RESID 26 (L): 1.121 ----- ----- ----- ----- 1.380 RESID 27 (K): -7.461 ----- ----- ----- ----- 0.076 RESID 28 (Y): 0.032 ----- ----- ----- ----- 0.180 RESID 29 (R): 7.295 ----- ----- ----- ----- 0.540 RESID 30 (Y): 2.983 ----- ----- ----- ----- 0.608 RESID 31 (E): 6.528 ----- ----- ----- ----- -0.240 RESID 32 (E): -1.873 ----- ----- ----- ----- 0.618 RESID 33 (D): -1.704 ----- ----- ----- ----- -0.240 RESID 35 (S): 1.046 ----- ----- ----- ----- -0.213 RESID 37 (L): 0.789 ----- ----- ----- ----- 0.493 RESID 38 (G): 2.616 ----- ----- ----- ----- 1.257 RESID 39 (V): -6.659 ----- ----- ----- ----- 0.219 RESID 40 (I): -2.129 ----- ----- ----- ----- 0.566 RESID 41 (G): -0.491 ----- ----- ----- ----- 0.570 RESID 42 (S): -1.217 ----- ----- ----- ----- 0.845 RESID 43 (F): 5.403 ----- ----- ----- ----- 1.173 RESID 44 (T): 8.328 ----- ----- ----- ----- 0.773 RESID 45 (Y): 1.008 ----- ----- ----- ----- -0.379 RESID 46 (T): -4.312 ----- ----- ----- ----- -0.246 RESID 47 (E): -10.974 ----- ----- ----- ----- -0.068 RESID 49 (S): 1.638 ----- ----- ----- ----- 0.072 RESID 52 (A): 5.006 ----- ----- ----- ----- 0.324 RESID 55 (G): 1.986 ----- ----- ----- ----- 0.730 RESID 56 (D): 0.559 ----- ----- ----- ----- -0.227 RESID 57 (Y): -1.421 ----- ----- ----- ----- -0.125 RESID 58 (N): 1.937 ----- ----- ----- ----- -0.227 RESID 59 (K): 0.964 ----- ----- ----- ----- -0.126 RESID 60 (N): 6.125 ----- ----- ----- ----- 0.452 RESID 61 (Q): 3.132 ----- ----- ----- ----- 0.582 RESID 62 (Y): 3.672 ----- ----- ----- ----- -0.438 RESID 63 (Y): -2.785 ----- ----- ----- ----- -1.021 RESID 64 (G): -5.289 ----- ----- ----- ----- 1.398 RESID 65 (I): 3.468 ----- ----- ----- ----- 1.197 RESID 66 (T): -7.317 ----- ----- ----- ----- 1.116 RESID 67 (A): -7.352 ----- ----- ----- ----- 1.192 RESID 68 (G): -2.908 ----- ----- ----- ----- 1.138 RESID 70 (A): 0.344 ----- ----- ----- ----- -0.094 RESID 71 (Y): 5.387 ----- ----- ----- ----- 1.730 RESID 72 (R): 5.611 ----- ----- ----- ----- 0.147 RESID 73 (I): 1.341 ----- ----- ----- ----- 0.184 RESID 77 (A): 3.477 ----- ----- ----- ----- 0.182 RESID 78 (S): -5.520 ----- ----- ----- ----- 0.282 RESID 79 (I): -1.527 ----- ----- ----- ----- 0.989 RESID 80 (Y): -4.684 ----- ----- ----- ----- -0.379 RESID 81 (G): -2.681 ----- ----- ----- ----- -0.061 RESID 82 (V): -4.512 ----- ----- ----- ----- -0.469 RESID 83 (V): -10.225 ----- ----- ----- ----- 1.240 RESID 84 (G): -3.249 ----- ----- ----- ----- 0.918 RESID 85 (V): 3.559 ----- ----- ----- ----- 1.118 RESID 86 (G): 2.207 ----- ----- ----- ----- 0.445 RESID 87 (Y): 1.507 ----- ----- ----- ----- -0.141 RESID 89 (K): -1.758 ----- ----- ----- ----- 0.415 RESID 91 (Q): 1.330 ----- ----- ----- ----- -0.387 RESID 95 (Y): 2.112 ----- ----- ----- ----- 0.232 RESID 98 (Y): 1.488 ----- ----- ----- ----- -0.722 RESID 99 (K): 4.649 ----- ----- ----- ----- -0.335 RESID 102 (T): 1.237 ----- ----- ----- ----- 0.141 RESID 103 (S): 3.320 ----- ----- ----- ----- 0.614 RESID 104 (D): 0.460 ----- ----- ----- ----- 0.116 RESID 105 (Y): -3.774 ----- ----- ----- ----- 0.613 RESID 106 (G): 2.344 ----- ----- ----- ----- 1.523 RESID 107 (F): 0.574 ----- ----- ----- ----- 0.803 RESID 109 (Y): -0.269 ----- ----- ----- ----- 0.670 RESID 110 (G): -0.989 ----- ----- ----- ----- 0.647 RESID 111 (A): -1.003 ----- ----- ----- ----- 0.638 RESID 112 (G): 0.202 ----- ----- ----- ----- -0.635 RESID 113 (L): 1.996 ----- ----- ----- ----- 0.401 RESID 114 (Q): -3.923 ----- ----- ----- ----- -0.331 RESID 116 (N): -1.933 ----- ----- ----- ----- 1.619 RESID 118 (M): -7.770 ----- ----- ----- ----- -0.063 RESID 119 (E): -4.752 ----- ----- ----- ----- 0.217 RESID 120 (N): -3.543 ----- ----- ----- ----- 0.104 RESID 121 (V): -1.645 ----- ----- ----- ----- 0.462 RESID 122 (A): -3.932 ----- ----- ----- ----- -0.528 RESID 123 (L): 0.484 ----- ----- ----- ----- 0.734 RESID 124 (D): 2.979 ----- ----- ----- ----- 0.420 RESID 125 (F): -2.610 ----- ----- ----- ----- -0.044 RESID 126 (S): -0.901 ----- ----- ----- ----- 1.770 RESID 129 (Q): 3.944 ----- ----- ----- ----- 1.727 RESID 131 (R): 0.805 ----- ----- ----- ----- -0.368 RESID 132 (I): 5.956 ----- ----- ----- ----- -0.287 RESID 133 (R): 6.579 ----- ----- ----- ----- 0.629 RESID 135 (V): 8.582 ----- ----- ----- ----- 1.238 RESID 136 (D): 1.815 ----- ----- ----- ----- -0.084 RESID 137 (V): 0.732 ----- ----- ----- ----- 0.698 RESID 138 (G): 4.507 ----- ----- ----- ----- 0.263 RESID 139 (T): 5.457 ----- ----- ----- ----- 0.687 RESID 141 (I): 3.744 ----- ----- ----- ----- 1.590 RESID 142 (A): -0.649 ----- ----- ----- ----- 0.805 RESID 143 (G): -0.814 ----- ----- ----- ----- 1.693 RESID 144 (V): -5.248 ----- ----- ----- ----- 0.833 RESID 145 (G): -3.369 ----- ----- ----- ----- 0.654 RESID 146 (Y): -3.048 ----- ----- ----- ----- -0.797 RESID 147 (R): 2.013 ----- ----- ----- ----- -0.052 DATA CS_STAT_INFO N RMS: 4.070 ppm Count: 115 Average Difference: -0.231 +/- 4.081 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.747 ppm Count: 116 Average Difference: -0.428 +/- 0.615 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (S): N 123.587 123.587 115.870 7.717 RESID 3 (S): H 9.031 9.031 8.410 0.621 RESID 4 (T): N 116.754 116.754 116.785 -0.031 RESID 4 (T): H 8.556 8.556 7.787 0.769 RESID 5 (V): N 128.336 128.336 125.839 2.497 RESID 5 (V): H 8.817 8.817 8.726 0.091 RESID 6 (T): N 115.974 115.974 119.178 -3.204 RESID 6 (T): H 8.968 8.968 8.122 0.846 RESID 7 (G): N 105.889 105.889 109.102 -3.213 RESID 7 (G): H 8.766 8.766 7.926 0.840 RESID 8 (G): N 105.854 105.854 107.975 -2.121 RESID 8 (G): H 9.126 9.126 7.987 1.139 RESID 9 (Y): N 121.078 121.078 116.523 4.555 RESID 9 (Y): H 8.308 8.308 7.703 0.605 RESID 11 (Q): N 121.317 121.317 119.188 2.129 RESID 11 (Q): H 8.262 8.262 8.087 0.175 RESID 12 (S): N 123.836 123.836 118.306 5.530 RESID 12 (S): H 9.194 9.194 8.142 1.052 RESID 13 (D): N 124.275 124.275 121.094 3.181 RESID 13 (D): H 9.099 9.099 8.044 1.055 RESID 14 (A): N 128.864 128.864 122.450 6.414 RESID 14 (A): H 8.660 8.660 8.509 0.151 RESID 15 (Q): H 8.316 8.316 8.575 -0.259 RESID 16 (G): N 112.489 112.489 111.925 0.564 RESID 16 (G): H 8.701 8.701 8.818 -0.117 RESID 17 (Q): N 119.022 119.022 120.070 -1.048 RESID 17 (Q): H 8.111 8.111 7.607 0.504 RESID 18 (M): N 120.328 120.328 121.506 -1.178 RESID 18 (M): H 8.657 8.657 8.467 0.190 RESID 19 (N): N 117.284 117.284 120.986 -3.702 RESID 19 (N): H 8.009 8.009 8.141 -0.132 RESID 20 (K): N 121.136 121.136 120.718 0.418 RESID 20 (K): H 8.548 8.548 8.223 0.325 RESID 21 (M): N 119.903 119.903 118.387 1.516 RESID 21 (M): H 8.618 8.618 7.725 0.893 RESID 22 (G): N 111.196 111.196 108.327 2.869 RESID 22 (G): H 8.501 8.501 7.947 0.554 RESID 23 (G): N 109.325 109.325 110.804 -1.479 RESID 23 (G): H 8.092 8.092 7.679 0.413 RESID 24 (F): N 120.147 120.147 116.042 4.105 RESID 24 (F): H 9.306 9.306 8.077 1.229 RESID 25 (N): N 118.392 118.392 119.123 -0.731 RESID 25 (N): H 8.516 8.516 8.862 -0.346 RESID 26 (L): N 125.392 125.392 124.284 1.108 RESID 26 (L): H 9.381 9.381 8.355 1.026 RESID 27 (K): N 117.292 117.292 120.264 -2.972 RESID 27 (K): H 8.886 8.886 8.251 0.635 RESID 28 (Y): N 120.230 120.230 126.785 -6.555 RESID 28 (Y): H 8.358 8.358 9.352 -0.994 RESID 29 (R): N 129.080 129.080 125.914 3.166 RESID 29 (R): H 8.503 8.503 7.729 0.774 RESID 30 (Y): N 126.838 126.838 122.510 4.328 RESID 30 (Y): H 8.891 8.891 8.143 0.748 RESID 31 (E): N 128.005 128.005 126.189 1.816 RESID 31 (E): H 8.202 8.202 7.879 0.323 RESID 32 (E): N 122.404 122.404 124.147 -1.743 RESID 32 (E): H 9.137 9.137 8.617 0.520 RESID 33 (D): N 121.672 121.672 126.441 -4.769 RESID 33 (D): H 8.599 8.599 8.830 -0.231 RESID 35 (S): N 113.001 113.001 112.213 0.788 RESID 35 (S): H 7.363 7.363 7.662 -0.299 RESID 37 (L): N 123.171 123.171 120.526 2.645 RESID 37 (L): H 8.027 8.027 8.058 -0.031 RESID 38 (G): N 115.826 115.826 110.129 5.697 RESID 38 (G): H 9.050 9.050 7.622 1.428 RESID 39 (V): N 117.450 117.450 117.975 -0.525 RESID 39 (V): H 8.082 8.082 7.737 0.345 RESID 40 (I): N 125.944 125.944 125.670 0.274 RESID 40 (I): H 9.229 9.229 8.483 0.746 RESID 41 (G): N 111.187 111.187 112.167 -0.980 RESID 41 (G): H 9.112 9.112 9.132 -0.020 RESID 42 (S): N 116.459 116.459 119.565 -3.106 RESID 42 (S): H 9.282 9.282 8.805 0.477 RESID 43 (F): N 128.932 128.932 120.314 8.618 RESID 43 (F): H 9.335 9.335 8.408 0.927 RESID 44 (T): N 126.670 126.670 117.249 9.421 RESID 44 (T): H 8.685 8.685 8.930 -0.245 RESID 45 (Y): N 125.515 125.515 128.261 -2.746 RESID 45 (Y): H 8.176 8.176 8.568 -0.392 RESID 46 (T): N 117.315 117.315 118.872 -1.557 RESID 46 (T): H 8.574 8.574 7.902 0.672 RESID 47 (E): N 111.930 111.930 119.061 -7.131 RESID 47 (E): H 8.338 8.338 8.011 0.327 RESID 49 (S): N 123.107 123.107 121.266 1.841 RESID 49 (S): H 8.611 8.611 8.551 0.060 RESID 52 (A): N 127.376 127.376 122.438 4.938 RESID 52 (A): H 8.512 8.512 8.378 0.134 RESID 55 (G): N 110.790 110.790 109.863 0.927 RESID 55 (G): H 8.245 8.245 7.968 0.277 RESID 56 (D): N 120.332 120.332 118.304 2.028 RESID 56 (D): H 7.848 7.848 8.552 -0.704 RESID 57 (Y): N 121.702 121.702 120.102 1.600 RESID 57 (Y): H 8.313 8.313 8.021 0.292 RESID 58 (N): N 122.198 122.198 115.152 7.046 RESID 58 (N): H 8.360 8.360 8.191 0.169 RESID 59 (K): N 121.010 121.010 123.599 -2.589 RESID 59 (K): H 8.276 8.276 8.339 -0.063 RESID 60 (N): N 123.086 123.086 121.724 1.362 RESID 60 (N): H 8.397 8.397 8.331 0.066 RESID 61 (Q): N 120.020 120.020 117.397 2.623 RESID 61 (Q): H 8.499 8.499 7.881 0.618 RESID 62 (Y): N 123.137 123.137 122.222 0.915 RESID 62 (Y): H 8.650 8.650 7.607 1.043 RESID 63 (Y): N 123.929 123.929 125.624 -1.695 RESID 63 (Y): H 8.381 8.381 8.581 -0.200 RESID 64 (G): N 106.738 106.738 110.306 -3.568 RESID 64 (G): H 8.704 8.704 8.464 0.239 RESID 65 (I): N 128.892 128.892 127.291 1.601 RESID 65 (I): H 9.140 9.140 9.116 0.024 RESID 66 (T): N 115.392 115.392 122.437 -7.045 RESID 66 (T): H 9.025 9.025 8.475 0.550 RESID 67 (A): N 118.885 118.885 126.578 -7.693 RESID 67 (A): H 9.387 9.387 9.083 0.304 RESID 68 (G): N 103.875 103.875 106.052 -2.177 RESID 68 (G): H 9.016 9.016 7.761 1.255 RESID 70 (A): N 120.214 120.214 120.349 -0.135 RESID 70 (A): H 7.875 7.875 7.475 0.400 RESID 71 (Y): N 125.130 125.130 121.574 3.556 RESID 71 (Y): H 9.786 9.786 9.005 0.781 RESID 72 (R): N 131.150 131.150 125.135 6.015 RESID 72 (R): H 8.860 8.860 8.846 0.014 RESID 73 (I): N 129.066 129.066 123.548 5.518 RESID 73 (I): H 8.475 8.475 8.760 -0.285 RESID 77 (A): N 124.611 124.611 115.438 9.173 RESID 77 (A): H 7.817 7.817 7.385 0.432 RESID 78 (S): N 112.605 112.605 113.524 -0.919 RESID 78 (S): H 8.195 8.195 8.011 0.184 RESID 79 (I): N 119.871 119.871 120.833 -0.962 RESID 79 (I): H 9.072 9.072 7.949 1.123 RESID 80 (Y): N 119.773 119.773 123.469 -3.696 RESID 80 (Y): H 8.439 8.439 8.347 0.092 RESID 81 (G): N 105.795 105.795 107.387 -1.592 RESID 81 (G): H 8.135 8.135 8.316 -0.181 RESID 82 (V): N 111.057 111.057 114.327 -3.270 RESID 82 (V): H 8.553 8.553 8.614 -0.061 RESID 83 (V): N 113.157 113.157 124.275 -11.118 RESID 83 (V): H 9.021 9.021 8.702 0.319 RESID 84 (G): N 107.838 107.838 113.394 -5.556 RESID 84 (G): H 8.593 8.593 7.935 0.658 RESID 85 (V): N 122.494 122.494 121.354 1.140 RESID 85 (V): H 8.977 8.977 7.938 1.039 RESID 86 (G): N 113.663 113.663 115.089 -1.426 RESID 86 (G): H 8.871 8.871 8.009 0.862 RESID 87 (Y): N 123.276 123.276 120.954 2.322 RESID 87 (Y): H 9.213 9.213 8.774 0.439 RESID 89 (K): N 122.370 122.370 122.630 -0.260 RESID 89 (K): H 8.130 8.130 7.864 0.266 RESID 91 (Q): N 121.297 121.297 119.362 1.935 RESID 91 (Q): H 8.374 8.374 9.161 -0.787 RESID 95 (Y): N 123.254 123.254 119.378 3.876 RESID 95 (Y): H 8.263 8.263 7.515 0.748 RESID 98 (Y): N 122.383 122.383 121.547 0.836 RESID 98 (Y): H 8.110 8.110 8.010 0.100 RESID 99 (K): N 122.511 122.511 115.641 6.870 RESID 99 (K): H 8.019 8.019 7.790 0.229 RESID 102 (T): N 113.735 113.735 118.434 -4.699 RESID 102 (T): H 8.167 8.167 8.565 -0.398 RESID 103 (S): N 119.198 119.198 120.322 -1.124 RESID 103 (S): H 8.381 8.381 8.610 -0.229 RESID 104 (D): N 122.272 122.272 124.824 -2.552 RESID 104 (D): H 8.203 8.203 8.658 -0.455 RESID 105 (Y): N 116.595 116.595 120.061 -3.466 RESID 105 (Y): H 8.636 8.636 7.995 0.641 RESID 106 (G): N 108.162 108.162 106.248 1.914 RESID 106 (G): H 9.253 9.253 7.903 1.350 RESID 107 (F): N 121.007 121.007 118.396 2.611 RESID 107 (F): H 8.777 8.777 7.977 0.800 RESID 109 (Y): N 117.796 117.796 118.091 -0.295 RESID 109 (Y): H 8.596 8.596 7.978 0.618 RESID 110 (G): N 105.777 105.777 107.274 -1.497 RESID 110 (G): H 9.008 9.008 8.094 0.914 RESID 111 (A): N 118.846 118.846 120.226 -1.380 RESID 111 (A): H 8.492 8.492 7.853 0.639 RESID 112 (G): N 105.658 105.658 104.904 0.754 RESID 112 (G): H 7.893 7.893 7.589 0.304 RESID 113 (L): N 116.176 116.176 113.867 2.309 RESID 113 (L): H 9.009 9.009 8.152 0.857 RESID 114 (Q): N 115.313 115.313 119.719 -4.406 RESID 114 (Q): H 7.930 7.930 7.924 0.006 RESID 116 (N): N 119.872 119.872 119.639 0.233 RESID 116 (N): H 9.498 9.498 8.209 1.289 RESID 118 (M): N 109.702 109.702 115.443 -5.741 RESID 118 (M): H 7.330 7.330 7.389 -0.059 RESID 119 (E): N 120.422 120.422 119.278 1.144 RESID 119 (E): H 9.090 9.090 8.651 0.439 RESID 120 (N): N 111.509 111.509 116.248 -4.739 RESID 120 (N): H 8.385 8.385 8.002 0.383 RESID 121 (V): N 117.347 117.347 119.442 -2.095 RESID 121 (V): H 7.551 7.551 7.463 0.088 RESID 122 (A): N 126.585 126.585 128.115 -1.530 RESID 122 (A): H 8.209 8.209 7.778 0.431 RESID 123 (L): N 120.129 120.129 122.982 -2.853 RESID 123 (L): H 9.050 9.050 8.082 0.968 RESID 124 (D): N 126.759 126.759 123.257 3.502 RESID 124 (D): H 8.603 8.603 7.736 0.867 RESID 125 (F): N 122.992 122.992 121.796 1.196 RESID 125 (F): H 8.705 8.705 8.640 0.065 RESID 126 (S): N 118.579 118.579 115.796 2.783 RESID 126 (S): H 9.364 9.364 8.723 0.641 RESID 129 (Q): N 128.676 128.676 122.211 6.465 RESID 129 (Q): H 9.398 9.398 7.848 1.550 RESID 131 (R): N 126.760 126.760 126.169 0.591 RESID 131 (R): H 7.826 7.826 8.358 -0.532 RESID 132 (I): N 129.144 129.144 123.652 5.492 RESID 132 (I): H 8.799 8.799 9.103 -0.304 RESID 133 (R): N 127.114 127.114 122.319 4.795 RESID 133 (R): H 9.414 9.414 8.938 0.476 RESID 135 (V): N 124.503 124.503 121.830 2.673 RESID 135 (V): H 8.307 8.307 7.091 1.216 RESID 136 (D): N 127.436 127.436 127.696 -0.260 RESID 136 (D): H 8.001 8.001 8.185 -0.184 RESID 137 (V): N 123.910 123.910 125.586 -1.676 RESID 137 (V): H 8.756 8.756 9.081 -0.325 RESID 138 (G): N 116.455 116.455 112.405 4.050 RESID 138 (G): H 8.349 8.349 9.207 -0.858 RESID 139 (T): N 124.794 124.794 120.647 4.147 RESID 139 (T): H 8.727 8.727 8.200 0.527 RESID 141 (I): N 124.275 124.275 120.911 3.364 RESID 141 (I): H 9.099 9.099 8.054 1.045 RESID 142 (A): N 127.355 127.355 126.533 0.822 RESID 142 (A): H 8.499 8.499 7.780 0.719 RESID 143 (G): N 108.725 108.725 107.790 0.935 RESID 143 (G): H 9.570 9.570 7.684 1.886 RESID 144 (V): N 114.300 114.300 116.107 -1.807 RESID 144 (V): H 8.868 8.868 8.506 0.362 RESID 145 (G): N 107.482 107.482 105.243 2.239 RESID 145 (G): H 8.718 8.718 7.417 1.302 RESID 146 (Y): N 121.832 121.832 119.159 2.673 RESID 146 (Y): H 8.411 8.411 9.102 -0.691 RESID 147 (R): N 130.069 130.069 120.656 9.413 RESID 147 (R): H 7.621 7.621 8.597 -0.976 N HA C CA CB H RESID 4 (T): -0.031 ----- ----- ----- ----- 0.769 RESID 5 (V): 2.497 ----- ----- ----- ----- 0.091 RESID 6 (T): -3.204 ----- ----- ----- ----- 0.846 RESID 7 (G): -3.213 ----- ----- ----- ----- 0.840 RESID 8 (G): -2.121 ----- ----- ----- ----- 1.139 RESID 9 (Y): 4.555 ----- ----- ----- ----- 0.605 RESID 11 (Q): 2.129 ----- ----- ----- ----- 0.175 RESID 12 (S): 5.530 ----- ----- ----- ----- 1.052 RESID 13 (D): 3.181 ----- ----- ----- ----- 1.055 RESID 14 (A): 6.414 ----- ----- ----- ----- 0.151 RESID 15 (Q): ----- ----- ----- ----- ----- -0.259 RESID 16 (G): 0.564 ----- ----- ----- ----- -0.117 RESID 17 (Q): -1.048 ----- ----- ----- ----- 0.504 RESID 18 (M): -1.178 ----- ----- ----- ----- 0.190 RESID 19 (N): -3.702 ----- ----- ----- ----- -0.132 RESID 20 (K): 0.418 ----- ----- ----- ----- 0.325 RESID 21 (M): 1.516 ----- ----- ----- ----- 0.893 RESID 22 (G): 2.869 ----- ----- ----- ----- 0.554 RESID 23 (G): -1.479 ----- ----- ----- ----- 0.413 RESID 24 (F): 4.105 ----- ----- ----- ----- 1.229 RESID 25 (N): -0.731 ----- ----- ----- ----- -0.346 RESID 26 (L): 1.108 ----- ----- ----- ----- 1.026 RESID 27 (K): -2.972 ----- ----- ----- ----- 0.635 RESID 28 (Y): -6.555 ----- ----- ----- ----- -0.994 RESID 29 (R): 3.166 ----- ----- ----- ----- 0.774 RESID 30 (Y): 4.328 ----- ----- ----- ----- 0.748 RESID 31 (E): 1.816 ----- ----- ----- ----- 0.323 RESID 32 (E): -1.743 ----- ----- ----- ----- 0.520 RESID 33 (D): -4.769 ----- ----- ----- ----- -0.231 RESID 35 (S): 0.788 ----- ----- ----- ----- -0.299 RESID 37 (L): 2.645 ----- ----- ----- ----- -0.031 RESID 38 (G): 5.697 ----- ----- ----- ----- 1.428 RESID 39 (V): -0.525 ----- ----- ----- ----- 0.345 RESID 40 (I): 0.274 ----- ----- ----- ----- 0.746 RESID 41 (G): -0.980 ----- ----- ----- ----- -0.020 RESID 42 (S): -3.106 ----- ----- ----- ----- 0.477 RESID 43 (F): 8.618 ----- ----- ----- ----- 0.927 RESID 44 (T): 9.421 ----- ----- ----- ----- -0.245 RESID 45 (Y): -2.746 ----- ----- ----- ----- -0.392 RESID 46 (T): -1.557 ----- ----- ----- ----- 0.672 RESID 47 (E): -7.131 ----- ----- ----- ----- 0.327 RESID 49 (S): 1.841 ----- ----- ----- ----- 0.060 RESID 52 (A): 4.938 ----- ----- ----- ----- 0.134 RESID 55 (G): 0.927 ----- ----- ----- ----- 0.277 RESID 56 (D): 2.028 ----- ----- ----- ----- -0.704 RESID 57 (Y): 1.600 ----- ----- ----- ----- 0.292 RESID 58 (N): 7.046 ----- ----- ----- ----- 0.169 RESID 59 (K): -2.589 ----- ----- ----- ----- -0.063 RESID 60 (N): 1.362 ----- ----- ----- ----- 0.066 RESID 61 (Q): 2.623 ----- ----- ----- ----- 0.618 RESID 62 (Y): 0.915 ----- ----- ----- ----- 1.043 RESID 63 (Y): -1.695 ----- ----- ----- ----- -0.200 RESID 64 (G): -3.568 ----- ----- ----- ----- 0.239 RESID 65 (I): 1.601 ----- ----- ----- ----- 0.024 RESID 66 (T): -7.045 ----- ----- ----- ----- 0.550 RESID 67 (A): -7.693 ----- ----- ----- ----- 0.304 RESID 68 (G): -2.177 ----- ----- ----- ----- 1.255 RESID 70 (A): -0.135 ----- ----- ----- ----- 0.400 RESID 71 (Y): 3.556 ----- ----- ----- ----- 0.781 RESID 72 (R): 6.015 ----- ----- ----- ----- 0.014 RESID 73 (I): 5.518 ----- ----- ----- ----- -0.285 RESID 77 (A): 9.173 ----- ----- ----- ----- 0.432 RESID 78 (S): -0.919 ----- ----- ----- ----- 0.184 RESID 79 (I): -0.962 ----- ----- ----- ----- 1.123 RESID 80 (Y): -3.696 ----- ----- ----- ----- 0.092 RESID 81 (G): -1.592 ----- ----- ----- ----- -0.181 RESID 82 (V): -3.270 ----- ----- ----- ----- -0.061 RESID 83 (V): -11.118 ----- ----- ----- ----- 0.319 RESID 84 (G): -5.556 ----- ----- ----- ----- 0.658 RESID 85 (V): 1.140 ----- ----- ----- ----- 1.039 RESID 86 (G): -1.426 ----- ----- ----- ----- 0.862 RESID 87 (Y): 2.322 ----- ----- ----- ----- 0.439 RESID 89 (K): -0.260 ----- ----- ----- ----- 0.266 RESID 91 (Q): 1.935 ----- ----- ----- ----- -0.787 RESID 95 (Y): 3.876 ----- ----- ----- ----- 0.748 RESID 98 (Y): 0.836 ----- ----- ----- ----- 0.100 RESID 99 (K): 6.870 ----- ----- ----- ----- 0.229 RESID 102 (T): -4.699 ----- ----- ----- ----- -0.398 RESID 103 (S): -1.124 ----- ----- ----- ----- -0.229 RESID 104 (D): -2.552 ----- ----- ----- ----- -0.455 RESID 105 (Y): -3.466 ----- ----- ----- ----- 0.641 RESID 106 (G): 1.914 ----- ----- ----- ----- 1.350 RESID 107 (F): 2.611 ----- ----- ----- ----- 0.800 RESID 109 (Y): -0.295 ----- ----- ----- ----- 0.618 RESID 110 (G): -1.497 ----- ----- ----- ----- 0.914 RESID 111 (A): -1.380 ----- ----- ----- ----- 0.639 RESID 112 (G): 0.754 ----- ----- ----- ----- 0.304 RESID 113 (L): 2.309 ----- ----- ----- ----- 0.857 RESID 114 (Q): -4.406 ----- ----- ----- ----- 0.006 RESID 116 (N): 0.233 ----- ----- ----- ----- 1.289 RESID 118 (M): -5.741 ----- ----- ----- ----- -0.059 RESID 119 (E): 1.144 ----- ----- ----- ----- 0.439 RESID 120 (N): -4.739 ----- ----- ----- ----- 0.383 RESID 121 (V): -2.095 ----- ----- ----- ----- 0.088 RESID 122 (A): -1.530 ----- ----- ----- ----- 0.431 RESID 123 (L): -2.853 ----- ----- ----- ----- 0.968 RESID 124 (D): 3.502 ----- ----- ----- ----- 0.867 RESID 125 (F): 1.196 ----- ----- ----- ----- 0.065 RESID 126 (S): 2.783 ----- ----- ----- ----- 0.641 RESID 129 (Q): 6.465 ----- ----- ----- ----- 1.550 RESID 131 (R): 0.591 ----- ----- ----- ----- -0.532 RESID 132 (I): 5.492 ----- ----- ----- ----- -0.304 RESID 133 (R): 4.795 ----- ----- ----- ----- 0.476 RESID 135 (V): 2.673 ----- ----- ----- ----- 1.216 RESID 136 (D): -0.260 ----- ----- ----- ----- -0.184 RESID 137 (V): -1.676 ----- ----- ----- ----- -0.325 RESID 138 (G): 4.050 ----- ----- ----- ----- -0.858 RESID 139 (T): 4.147 ----- ----- ----- ----- 0.527 RESID 141 (I): 3.364 ----- ----- ----- ----- 1.045 RESID 142 (A): 0.822 ----- ----- ----- ----- 0.719 RESID 143 (G): 0.935 ----- ----- ----- ----- 1.886 RESID 144 (V): -1.807 ----- ----- ----- ----- 0.362 RESID 145 (G): 2.239 ----- ----- ----- ----- 1.302 RESID 146 (Y): 2.673 ----- ----- ----- ----- -0.691 RESID 147 (R): 9.413 ----- ----- ----- ----- -0.976 DATA CS_STAT_INFO N RMS: 3.863 ppm Count: 115 Average Difference: -0.582 +/- 3.836 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 116 Average Difference: -0.372 +/- 0.567 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (S): N 123.587 123.587 116.507 7.080 RESID 3 (S): H 9.031 9.031 8.451 0.580 RESID 4 (T): N 116.754 116.754 120.173 -3.419 RESID 4 (T): H 8.556 8.556 8.301 0.255 RESID 5 (V): N 128.336 128.336 121.484 6.852 RESID 5 (V): H 8.817 8.817 8.498 0.319 RESID 6 (T): N 115.974 115.974 120.897 -4.923 RESID 6 (T): H 8.968 8.968 7.998 0.970 RESID 7 (G): N 105.889 105.889 110.633 -4.744 RESID 7 (G): H 8.766 8.766 7.949 0.817 RESID 8 (G): N 105.854 105.854 106.735 -0.881 RESID 8 (G): H 9.126 9.126 8.935 0.191 RESID 9 (Y): N 121.078 121.078 117.074 4.004 RESID 9 (Y): H 8.308 8.308 7.670 0.638 RESID 11 (Q): N 121.317 121.317 120.703 0.614 RESID 11 (Q): H 8.262 8.262 8.413 -0.151 RESID 12 (S): N 123.836 123.836 116.696 7.140 RESID 12 (S): H 9.194 9.194 8.084 1.110 RESID 13 (D): N 124.275 124.275 121.343 2.932 RESID 13 (D): H 9.099 9.099 7.938 1.161 RESID 14 (A): N 128.864 128.864 125.278 3.586 RESID 14 (A): H 8.660 8.660 8.106 0.554 RESID 15 (Q): H 8.316 8.316 8.057 0.259 RESID 16 (G): N 112.489 112.489 111.276 1.213 RESID 16 (G): H 8.701 8.701 8.635 0.066 RESID 17 (Q): N 119.022 119.022 119.167 -0.145 RESID 17 (Q): H 8.111 8.111 7.541 0.570 RESID 18 (M): N 120.328 120.328 118.984 1.344 RESID 18 (M): H 8.657 8.657 8.826 -0.169 RESID 19 (N): N 117.284 117.284 111.420 5.864 RESID 19 (N): H 8.009 8.009 7.927 0.082 RESID 20 (K): N 121.136 121.136 118.523 2.613 RESID 20 (K): H 8.548 8.548 8.170 0.378 RESID 21 (M): N 119.903 119.903 117.450 2.453 RESID 21 (M): H 8.618 8.618 7.773 0.845 RESID 22 (G): N 111.196 111.196 106.630 4.566 RESID 22 (G): H 8.501 8.501 7.934 0.567 RESID 23 (G): N 109.325 109.325 110.690 -1.365 RESID 23 (G): H 8.092 8.092 7.844 0.248 RESID 24 (F): N 120.147 120.147 116.672 3.475 RESID 24 (F): H 9.306 9.306 8.187 1.119 RESID 25 (N): N 118.392 118.392 118.012 0.380 RESID 25 (N): H 8.516 8.516 8.486 0.030 RESID 26 (L): N 125.392 125.392 121.757 3.635 RESID 26 (L): H 9.381 9.381 8.115 1.266 RESID 27 (K): N 117.292 117.292 118.346 -1.054 RESID 27 (K): H 8.886 8.886 8.101 0.785 RESID 28 (Y): N 120.230 120.230 121.134 -0.904 RESID 28 (Y): H 8.358 8.358 9.048 -0.690 RESID 29 (R): N 129.080 129.080 124.817 4.263 RESID 29 (R): H 8.503 8.503 8.363 0.140 RESID 30 (Y): N 126.838 126.838 126.828 0.010 RESID 30 (Y): H 8.891 8.891 8.593 0.298 RESID 31 (E): N 128.005 128.005 124.372 3.633 RESID 31 (E): H 8.202 8.202 7.815 0.387 RESID 32 (E): N 122.404 122.404 120.569 1.835 RESID 32 (E): H 9.137 9.137 8.715 0.422 RESID 33 (D): N 121.672 121.672 120.349 1.323 RESID 33 (D): H 8.599 8.599 8.765 -0.166 RESID 35 (S): N 113.001 113.001 115.540 -2.539 RESID 35 (S): H 7.363 7.363 7.660 -0.297 RESID 37 (L): N 123.171 123.171 120.933 2.238 RESID 37 (L): H 8.027 8.027 7.778 0.249 RESID 38 (G): N 115.826 115.826 111.225 4.601 RESID 38 (G): H 9.050 9.050 7.892 1.158 RESID 39 (V): N 117.450 117.450 123.907 -6.457 RESID 39 (V): H 8.082 8.082 7.755 0.327 RESID 40 (I): N 125.944 125.944 125.625 0.319 RESID 40 (I): H 9.229 9.229 8.473 0.756 RESID 41 (G): N 111.187 111.187 112.767 -1.580 RESID 41 (G): H 9.112 9.112 9.073 0.039 RESID 42 (S): N 116.459 116.459 120.964 -4.505 RESID 42 (S): H 9.282 9.282 8.771 0.511 RESID 43 (F): N 128.932 128.932 123.613 5.319 RESID 43 (F): H 9.335 9.335 8.525 0.810 RESID 44 (T): N 126.670 126.670 117.794 8.876 RESID 44 (T): H 8.685 8.685 8.769 -0.084 RESID 45 (Y): N 125.515 125.515 128.055 -2.540 RESID 45 (Y): H 8.176 8.176 8.686 -0.510 RESID 46 (T): N 117.315 117.315 118.769 -1.454 RESID 46 (T): H 8.574 8.574 7.975 0.599 RESID 47 (E): N 111.930 111.930 119.191 -7.261 RESID 47 (E): H 8.338 8.338 8.148 0.190 RESID 49 (S): N 123.107 123.107 120.468 2.639 RESID 49 (S): H 8.611 8.611 8.558 0.053 RESID 52 (A): N 127.376 127.376 123.146 4.230 RESID 52 (A): H 8.512 8.512 8.087 0.425 RESID 55 (G): N 110.790 110.790 110.654 0.136 RESID 55 (G): H 8.245 8.245 8.387 -0.142 RESID 56 (D): N 120.332 120.332 122.921 -2.589 RESID 56 (D): H 7.848 7.848 7.864 -0.016 RESID 57 (Y): N 121.702 121.702 115.939 5.763 RESID 57 (Y): H 8.313 8.313 8.240 0.073 RESID 58 (N): N 122.198 122.198 116.951 5.247 RESID 58 (N): H 8.360 8.360 7.864 0.496 RESID 59 (K): N 121.010 121.010 121.162 -0.152 RESID 59 (K): H 8.276 8.276 7.284 0.992 RESID 60 (N): N 123.086 123.086 120.972 2.114 RESID 60 (N): H 8.397 8.397 8.306 0.091 RESID 61 (Q): N 120.020 120.020 117.950 2.070 RESID 61 (Q): H 8.499 8.499 7.965 0.534 RESID 62 (Y): N 123.137 123.137 123.524 -0.387 RESID 62 (Y): H 8.650 8.650 8.064 0.586 RESID 63 (Y): N 123.929 123.929 129.610 -5.681 RESID 63 (Y): H 8.381 8.381 7.789 0.592 RESID 64 (G): N 106.738 106.738 113.913 -7.175 RESID 64 (G): H 8.704 8.704 7.808 0.896 RESID 65 (I): N 128.892 128.892 126.149 2.743 RESID 65 (I): H 9.140 9.140 7.969 1.171 RESID 66 (T): N 115.392 115.392 124.319 -8.927 RESID 66 (T): H 9.025 9.025 8.044 0.981 RESID 67 (A): N 118.885 118.885 126.345 -7.460 RESID 67 (A): H 9.387 9.387 8.300 1.087 RESID 68 (G): N 103.875 103.875 106.460 -2.585 RESID 68 (G): H 9.016 9.016 7.788 1.228 RESID 70 (A): N 120.214 120.214 119.245 0.969 RESID 70 (A): H 7.875 7.875 7.572 0.303 RESID 71 (Y): N 125.130 125.130 119.901 5.229 RESID 71 (Y): H 9.786 9.786 9.229 0.557 RESID 72 (R): N 131.150 131.150 122.805 8.345 RESID 72 (R): H 8.860 8.860 8.936 -0.076 RESID 73 (I): N 129.066 129.066 127.905 1.161 RESID 73 (I): H 8.475 8.475 8.077 0.398 RESID 77 (A): N 124.611 124.611 124.723 -0.112 RESID 77 (A): H 7.817 7.817 8.195 -0.378 RESID 78 (S): N 112.605 112.605 116.130 -3.525 RESID 78 (S): H 8.195 8.195 8.099 0.096 RESID 79 (I): N 119.871 119.871 123.756 -3.885 RESID 79 (I): H 9.072 9.072 8.846 0.226 RESID 80 (Y): N 119.773 119.773 125.032 -5.259 RESID 80 (Y): H 8.439 8.439 8.444 -0.005 RESID 81 (G): N 105.795 105.795 107.289 -1.494 RESID 81 (G): H 8.135 8.135 8.060 0.075 RESID 82 (V): N 111.057 111.057 115.408 -4.351 RESID 82 (V): H 8.553 8.553 8.625 -0.072 RESID 83 (V): N 113.157 113.157 114.989 -1.832 RESID 83 (V): H 9.021 9.021 7.752 1.269 RESID 84 (G): N 107.838 107.838 108.360 -0.522 RESID 84 (G): H 8.593 8.593 7.255 1.338 RESID 85 (V): N 122.494 122.494 118.918 3.576 RESID 85 (V): H 8.977 8.977 7.907 1.070 RESID 86 (G): N 113.663 113.663 112.538 1.125 RESID 86 (G): H 8.871 8.871 7.898 0.973 RESID 87 (Y): N 123.276 123.276 121.822 1.454 RESID 87 (Y): H 9.213 9.213 8.385 0.828 RESID 89 (K): N 122.370 122.370 127.234 -4.864 RESID 89 (K): H 8.130 8.130 7.640 0.490 RESID 91 (Q): N 121.297 121.297 121.116 0.181 RESID 91 (Q): H 8.374 8.374 8.976 -0.602 RESID 95 (Y): N 123.254 123.254 124.787 -1.533 RESID 95 (Y): H 8.263 8.263 8.777 -0.514 RESID 98 (Y): N 122.383 122.383 122.318 0.065 RESID 98 (Y): H 8.110 8.110 8.610 -0.500 RESID 99 (K): N 122.511 122.511 122.939 -0.428 RESID 99 (K): H 8.019 8.019 7.995 0.024 RESID 102 (T): N 113.735 113.735 118.772 -5.037 RESID 102 (T): H 8.167 8.167 8.297 -0.130 RESID 103 (S): N 119.198 119.198 119.754 -0.556 RESID 103 (S): H 8.381 8.381 8.382 -0.001 RESID 104 (D): N 122.272 122.272 123.826 -1.554 RESID 104 (D): H 8.203 8.203 8.481 -0.278 RESID 105 (Y): N 116.595 116.595 121.825 -5.230 RESID 105 (Y): H 8.636 8.636 7.871 0.765 RESID 106 (G): N 108.162 108.162 105.996 2.166 RESID 106 (G): H 9.253 9.253 7.738 1.515 RESID 107 (F): N 121.007 121.007 119.587 1.420 RESID 107 (F): H 8.777 8.777 7.880 0.897 RESID 109 (Y): N 117.796 117.796 120.626 -2.830 RESID 109 (Y): H 8.596 8.596 8.111 0.485 RESID 110 (G): N 105.777 105.777 109.012 -3.235 RESID 110 (G): H 9.008 9.008 7.648 1.360 RESID 111 (A): N 118.846 118.846 119.739 -0.893 RESID 111 (A): H 8.492 8.492 7.753 0.739 RESID 112 (G): N 105.658 105.658 105.078 0.580 RESID 112 (G): H 7.893 7.893 7.131 0.762 RESID 113 (L): N 116.176 116.176 114.110 2.066 RESID 113 (L): H 9.009 9.009 7.918 1.091 RESID 114 (Q): N 115.313 115.313 117.695 -2.382 RESID 114 (Q): H 7.930 7.930 8.132 -0.202 RESID 116 (N): N 119.872 119.872 118.727 1.145 RESID 116 (N): H 9.498 9.498 8.718 0.780 RESID 118 (M): N 109.702 109.702 118.901 -9.199 RESID 118 (M): H 7.330 7.330 7.776 -0.446 RESID 119 (E): N 120.422 120.422 125.622 -5.200 RESID 119 (E): H 9.090 9.090 8.934 0.156 RESID 120 (N): N 111.509 111.509 114.289 -2.780 RESID 120 (N): H 8.385 8.385 8.257 0.128 RESID 121 (V): N 117.347 117.347 119.645 -2.298 RESID 121 (V): H 7.551 7.551 6.972 0.579 RESID 122 (A): N 126.585 126.585 126.933 -0.348 RESID 122 (A): H 8.209 8.209 7.571 0.638 RESID 123 (L): N 120.129 120.129 123.478 -3.349 RESID 123 (L): H 9.050 9.050 7.833 1.217 RESID 124 (D): N 126.759 126.759 117.714 9.045 RESID 124 (D): H 8.603 8.603 7.861 0.742 RESID 125 (F): N 122.992 122.992 117.437 5.555 RESID 125 (F): H 8.705 8.705 7.924 0.781 RESID 126 (S): N 118.579 118.579 114.818 3.761 RESID 126 (S): H 9.364 9.364 8.530 0.834 RESID 129 (Q): N 128.676 128.676 126.275 2.401 RESID 129 (Q): H 9.398 9.398 8.638 0.760 RESID 131 (R): N 126.760 126.760 123.270 3.490 RESID 131 (R): H 7.826 7.826 8.498 -0.672 RESID 132 (I): N 129.144 129.144 124.131 5.013 RESID 132 (I): H 8.799 8.799 8.806 -0.007 RESID 133 (R): N 127.114 127.114 123.249 3.865 RESID 133 (R): H 9.414 9.414 8.450 0.964 RESID 135 (V): N 124.503 124.503 121.272 3.231 RESID 135 (V): H 8.307 8.307 7.448 0.859 RESID 136 (D): N 127.436 127.436 127.500 -0.064 RESID 136 (D): H 8.001 8.001 8.183 -0.182 RESID 137 (V): N 123.910 123.910 126.184 -2.274 RESID 137 (V): H 8.756 8.756 7.889 0.867 RESID 138 (G): N 116.455 116.455 112.631 3.824 RESID 138 (G): H 8.349 8.349 8.051 0.298 RESID 139 (T): N 124.794 124.794 121.408 3.386 RESID 139 (T): H 8.727 8.727 7.952 0.775 RESID 141 (I): N 124.275 124.275 121.289 2.986 RESID 141 (I): H 9.099 9.099 8.218 0.881 RESID 142 (A): N 127.355 127.355 127.856 -0.501 RESID 142 (A): H 8.499 8.499 7.767 0.732 RESID 143 (G): N 108.725 108.725 107.809 0.916 RESID 143 (G): H 9.570 9.570 7.922 1.648 RESID 144 (V): N 114.300 114.300 115.868 -1.568 RESID 144 (V): H 8.868 8.868 8.390 0.478 RESID 145 (G): N 107.482 107.482 105.539 1.943 RESID 145 (G): H 8.718 8.718 7.264 1.454 RESID 146 (Y): N 121.832 121.832 119.884 1.948 RESID 146 (Y): H 8.411 8.411 9.020 -0.609 RESID 147 (R): N 130.069 130.069 121.830 8.239 RESID 147 (R): H 7.621 7.621 8.165 -0.544 N HA C CA CB H RESID 4 (T): -3.419 ----- ----- ----- ----- 0.255 RESID 5 (V): 6.852 ----- ----- ----- ----- 0.319 RESID 6 (T): -4.923 ----- ----- ----- ----- 0.970 RESID 7 (G): -4.744 ----- ----- ----- ----- 0.817 RESID 8 (G): -0.881 ----- ----- ----- ----- 0.191 RESID 9 (Y): 4.004 ----- ----- ----- ----- 0.638 RESID 11 (Q): 0.614 ----- ----- ----- ----- -0.151 RESID 12 (S): 7.140 ----- ----- ----- ----- 1.110 RESID 13 (D): 2.932 ----- ----- ----- ----- 1.161 RESID 14 (A): 3.586 ----- ----- ----- ----- 0.554 RESID 15 (Q): ----- ----- ----- ----- ----- 0.259 RESID 16 (G): 1.213 ----- ----- ----- ----- 0.066 RESID 17 (Q): -0.145 ----- ----- ----- ----- 0.570 RESID 18 (M): 1.344 ----- ----- ----- ----- -0.169 RESID 19 (N): 5.864 ----- ----- ----- ----- 0.082 RESID 20 (K): 2.613 ----- ----- ----- ----- 0.378 RESID 21 (M): 2.453 ----- ----- ----- ----- 0.845 RESID 22 (G): 4.566 ----- ----- ----- ----- 0.567 RESID 23 (G): -1.365 ----- ----- ----- ----- 0.248 RESID 24 (F): 3.475 ----- ----- ----- ----- 1.119 RESID 25 (N): 0.380 ----- ----- ----- ----- 0.030 RESID 26 (L): 3.635 ----- ----- ----- ----- 1.266 RESID 27 (K): -1.054 ----- ----- ----- ----- 0.785 RESID 28 (Y): -0.904 ----- ----- ----- ----- -0.690 RESID 29 (R): 4.263 ----- ----- ----- ----- 0.140 RESID 30 (Y): 0.010 ----- ----- ----- ----- 0.298 RESID 31 (E): 3.633 ----- ----- ----- ----- 0.387 RESID 32 (E): 1.835 ----- ----- ----- ----- 0.422 RESID 33 (D): 1.323 ----- ----- ----- ----- -0.166 RESID 35 (S): -2.539 ----- ----- ----- ----- -0.297 RESID 37 (L): 2.238 ----- ----- ----- ----- 0.249 RESID 38 (G): 4.601 ----- ----- ----- ----- 1.158 RESID 39 (V): -6.457 ----- ----- ----- ----- 0.327 RESID 40 (I): 0.319 ----- ----- ----- ----- 0.756 RESID 41 (G): -1.580 ----- ----- ----- ----- 0.039 RESID 42 (S): -4.505 ----- ----- ----- ----- 0.511 RESID 43 (F): 5.319 ----- ----- ----- ----- 0.810 RESID 44 (T): 8.876 ----- ----- ----- ----- -0.084 RESID 45 (Y): -2.540 ----- ----- ----- ----- -0.510 RESID 46 (T): -1.454 ----- ----- ----- ----- 0.599 RESID 47 (E): -7.261 ----- ----- ----- ----- 0.190 RESID 49 (S): 2.639 ----- ----- ----- ----- 0.053 RESID 52 (A): 4.230 ----- ----- ----- ----- 0.425 RESID 55 (G): 0.136 ----- ----- ----- ----- -0.142 RESID 56 (D): -2.589 ----- ----- ----- ----- -0.016 RESID 57 (Y): 5.763 ----- ----- ----- ----- 0.073 RESID 58 (N): 5.247 ----- ----- ----- ----- 0.496 RESID 59 (K): -0.152 ----- ----- ----- ----- 0.992 RESID 60 (N): 2.114 ----- ----- ----- ----- 0.091 RESID 61 (Q): 2.070 ----- ----- ----- ----- 0.534 RESID 62 (Y): -0.387 ----- ----- ----- ----- 0.586 RESID 63 (Y): -5.681 ----- ----- ----- ----- 0.592 RESID 64 (G): -7.175 ----- ----- ----- ----- 0.896 RESID 65 (I): 2.743 ----- ----- ----- ----- 1.171 RESID 66 (T): -8.927 ----- ----- ----- ----- 0.981 RESID 67 (A): -7.460 ----- ----- ----- ----- 1.087 RESID 68 (G): -2.585 ----- ----- ----- ----- 1.228 RESID 70 (A): 0.969 ----- ----- ----- ----- 0.303 RESID 71 (Y): 5.229 ----- ----- ----- ----- 0.557 RESID 72 (R): 8.345 ----- ----- ----- ----- -0.076 RESID 73 (I): 1.161 ----- ----- ----- ----- 0.398 RESID 77 (A): -0.112 ----- ----- ----- ----- -0.378 RESID 78 (S): -3.525 ----- ----- ----- ----- 0.096 RESID 79 (I): -3.885 ----- ----- ----- ----- 0.226 RESID 80 (Y): -5.259 ----- ----- ----- ----- -0.005 RESID 81 (G): -1.494 ----- ----- ----- ----- 0.075 RESID 82 (V): -4.351 ----- ----- ----- ----- -0.072 RESID 83 (V): -1.832 ----- ----- ----- ----- 1.269 RESID 84 (G): -0.522 ----- ----- ----- ----- 1.338 RESID 85 (V): 3.576 ----- ----- ----- ----- 1.070 RESID 86 (G): 1.125 ----- ----- ----- ----- 0.973 RESID 87 (Y): 1.454 ----- ----- ----- ----- 0.828 RESID 89 (K): -4.864 ----- ----- ----- ----- 0.490 RESID 91 (Q): 0.181 ----- ----- ----- ----- -0.602 RESID 95 (Y): -1.533 ----- ----- ----- ----- -0.514 RESID 98 (Y): 0.065 ----- ----- ----- ----- -0.500 RESID 99 (K): -0.428 ----- ----- ----- ----- 0.024 RESID 102 (T): -5.037 ----- ----- ----- ----- -0.130 RESID 103 (S): -0.556 ----- ----- ----- ----- -0.001 RESID 104 (D): -1.554 ----- ----- ----- ----- -0.278 RESID 105 (Y): -5.230 ----- ----- ----- ----- 0.765 RESID 106 (G): 2.166 ----- ----- ----- ----- 1.515 RESID 107 (F): 1.420 ----- ----- ----- ----- 0.897 RESID 109 (Y): -2.830 ----- ----- ----- ----- 0.485 RESID 110 (G): -3.235 ----- ----- ----- ----- 1.360 RESID 111 (A): -0.893 ----- ----- ----- ----- 0.739 RESID 112 (G): 0.580 ----- ----- ----- ----- 0.762 RESID 113 (L): 2.066 ----- ----- ----- ----- 1.091 RESID 114 (Q): -2.382 ----- ----- ----- ----- -0.202 RESID 116 (N): 1.145 ----- ----- ----- ----- 0.780 RESID 118 (M): -9.199 ----- ----- ----- ----- -0.446 RESID 119 (E): -5.200 ----- ----- ----- ----- 0.156 RESID 120 (N): -2.780 ----- ----- ----- ----- 0.128 RESID 121 (V): -2.298 ----- ----- ----- ----- 0.579 RESID 122 (A): -0.348 ----- ----- ----- ----- 0.638 RESID 123 (L): -3.349 ----- ----- ----- ----- 1.217 RESID 124 (D): 9.045 ----- ----- ----- ----- 0.742 RESID 125 (F): 5.555 ----- ----- ----- ----- 0.781 RESID 126 (S): 3.761 ----- ----- ----- ----- 0.834 RESID 129 (Q): 2.401 ----- ----- ----- ----- 0.760 RESID 131 (R): 3.490 ----- ----- ----- ----- -0.672 RESID 132 (I): 5.013 ----- ----- ----- ----- -0.007 RESID 133 (R): 3.865 ----- ----- ----- ----- 0.964 RESID 135 (V): 3.231 ----- ----- ----- ----- 0.859 RESID 136 (D): -0.064 ----- ----- ----- ----- -0.182 RESID 137 (V): -2.274 ----- ----- ----- ----- 0.867 RESID 138 (G): 3.824 ----- ----- ----- ----- 0.298 RESID 139 (T): 3.386 ----- ----- ----- ----- 0.775 RESID 141 (I): 2.986 ----- ----- ----- ----- 0.881 RESID 142 (A): -0.501 ----- ----- ----- ----- 0.732 RESID 143 (G): 0.916 ----- ----- ----- ----- 1.648 RESID 144 (V): -1.568 ----- ----- ----- ----- 0.478 RESID 145 (G): 1.943 ----- ----- ----- ----- 1.454 RESID 146 (Y): 1.948 ----- ----- ----- ----- -0.609 RESID 147 (R): 8.239 ----- ----- ----- ----- -0.544 DATA CS_STAT_INFO N RMS: 3.898 ppm Count: 115 Average Difference: -0.421 +/- 3.892 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 116 Average Difference: -0.442 +/- 0.538 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (S): N 123.587 123.587 115.815 7.772 RESID 3 (S): H 9.031 9.031 8.367 0.664 RESID 4 (T): N 116.754 116.754 119.071 -2.317 RESID 4 (T): H 8.556 8.556 7.906 0.650 RESID 5 (V): N 128.336 128.336 120.628 7.708 RESID 5 (V): H 8.817 8.817 8.400 0.417 RESID 6 (T): N 115.974 115.974 120.196 -4.222 RESID 6 (T): H 8.968 8.968 7.906 1.062 RESID 7 (G): N 105.889 105.889 111.630 -5.741 RESID 7 (G): H 8.766 8.766 7.800 0.966 RESID 8 (G): N 105.854 105.854 106.368 -0.514 RESID 8 (G): H 9.126 9.126 7.220 1.906 RESID 9 (Y): N 121.078 121.078 119.650 1.428 RESID 9 (Y): H 8.308 8.308 7.830 0.478 RESID 11 (Q): N 121.317 121.317 121.101 0.216 RESID 11 (Q): H 8.262 8.262 8.397 -0.135 RESID 12 (S): N 123.836 123.836 116.071 7.765 RESID 12 (S): H 9.194 9.194 8.396 0.798 RESID 13 (D): N 124.275 124.275 125.243 -0.968 RESID 13 (D): H 9.099 9.099 8.356 0.743 RESID 14 (A): N 128.864 128.864 123.758 5.106 RESID 14 (A): H 8.660 8.660 8.369 0.291 RESID 15 (Q): H 8.316 8.316 8.871 -0.555 RESID 16 (G): N 112.489 112.489 114.466 -1.977 RESID 16 (G): H 8.701 8.701 8.701 0.000 RESID 17 (Q): N 119.022 119.022 119.263 -0.241 RESID 17 (Q): H 8.111 8.111 8.087 0.024 RESID 18 (M): N 120.328 120.328 119.904 0.424 RESID 18 (M): H 8.657 8.657 8.326 0.331 RESID 19 (N): N 117.284 117.284 120.971 -3.687 RESID 19 (N): H 8.009 8.009 8.172 -0.163 RESID 20 (K): N 121.136 121.136 122.819 -1.683 RESID 20 (K): H 8.548 8.548 8.210 0.338 RESID 21 (M): N 119.903 119.903 117.169 2.734 RESID 21 (M): H 8.618 8.618 7.864 0.754 RESID 22 (G): N 111.196 111.196 106.790 4.406 RESID 22 (G): H 8.501 8.501 8.094 0.407 RESID 23 (G): N 109.325 109.325 104.876 4.449 RESID 23 (G): H 8.092 8.092 7.768 0.324 RESID 24 (F): N 120.147 120.147 122.367 -2.220 RESID 24 (F): H 9.306 9.306 8.138 1.168 RESID 25 (N): N 118.392 118.392 125.209 -6.817 RESID 25 (N): H 8.516 8.516 7.555 0.961 RESID 26 (L): N 125.392 125.392 125.616 -0.224 RESID 26 (L): H 9.381 9.381 8.079 1.302 RESID 27 (K): N 117.292 117.292 123.355 -6.063 RESID 27 (K): H 8.886 8.886 7.959 0.927 RESID 28 (Y): N 120.230 120.230 120.352 -0.122 RESID 28 (Y): H 8.358 8.358 8.420 -0.062 RESID 29 (R): N 129.080 129.080 123.334 5.746 RESID 29 (R): H 8.503 8.503 8.109 0.394 RESID 30 (Y): N 126.838 126.838 123.421 3.417 RESID 30 (Y): H 8.891 8.891 8.718 0.173 RESID 31 (E): N 128.005 128.005 121.408 6.597 RESID 31 (E): H 8.202 8.202 8.993 -0.791 RESID 32 (E): N 122.404 122.404 123.618 -1.214 RESID 32 (E): H 9.137 9.137 8.850 0.287 RESID 33 (D): N 121.672 121.672 126.183 -4.511 RESID 33 (D): H 8.599 8.599 8.855 -0.256 RESID 35 (S): N 113.001 113.001 112.028 0.973 RESID 35 (S): H 7.363 7.363 7.659 -0.296 RESID 37 (L): N 123.171 123.171 119.517 3.654 RESID 37 (L): H 8.027 8.027 7.455 0.572 RESID 38 (G): N 115.826 115.826 110.570 5.256 RESID 38 (G): H 9.050 9.050 7.844 1.206 RESID 39 (V): N 117.450 117.450 120.070 -2.620 RESID 39 (V): H 8.082 8.082 7.917 0.165 RESID 40 (I): N 125.944 125.944 125.451 0.493 RESID 40 (I): H 9.229 9.229 7.937 1.292 RESID 41 (G): N 111.187 111.187 112.614 -1.427 RESID 41 (G): H 9.112 9.112 8.794 0.318 RESID 42 (S): N 116.459 116.459 116.627 -0.168 RESID 42 (S): H 9.282 9.282 8.367 0.915 RESID 43 (F): N 128.932 128.932 123.456 5.476 RESID 43 (F): H 9.335 9.335 8.460 0.875 RESID 44 (T): N 126.670 126.670 115.872 10.798 RESID 44 (T): H 8.685 8.685 8.223 0.462 RESID 45 (Y): N 125.515 125.515 125.586 -0.071 RESID 45 (Y): H 8.176 8.176 8.206 -0.030 RESID 46 (T): N 117.315 117.315 120.862 -3.547 RESID 46 (T): H 8.574 8.574 8.368 0.206 RESID 47 (E): N 111.930 111.930 122.336 -10.406 RESID 47 (E): H 8.338 8.338 8.139 0.199 RESID 49 (S): N 123.107 123.107 116.857 6.250 RESID 49 (S): H 8.611 8.611 8.380 0.231 RESID 52 (A): N 127.376 127.376 123.283 4.093 RESID 52 (A): H 8.512 8.512 8.583 -0.071 RESID 55 (G): N 110.790 110.790 110.900 -0.110 RESID 55 (G): H 8.245 8.245 8.268 -0.023 RESID 56 (D): N 120.332 120.332 117.303 3.029 RESID 56 (D): H 7.848 7.848 8.069 -0.221 RESID 57 (Y): N 121.702 121.702 118.454 3.248 RESID 57 (Y): H 8.313 8.313 7.351 0.962 RESID 58 (N): N 122.198 122.198 119.847 2.351 RESID 58 (N): H 8.360 8.360 9.129 -0.769 RESID 59 (K): N 121.010 121.010 120.038 0.972 RESID 59 (K): H 8.276 8.276 8.162 0.114 RESID 60 (N): N 123.086 123.086 119.139 3.947 RESID 60 (N): H 8.397 8.397 8.152 0.245 RESID 61 (Q): N 120.020 120.020 122.905 -2.885 RESID 61 (Q): H 8.499 8.499 8.083 0.416 RESID 62 (Y): N 123.137 123.137 123.081 0.056 RESID 62 (Y): H 8.650 8.650 8.458 0.192 RESID 63 (Y): N 123.929 123.929 129.342 -5.413 RESID 63 (Y): H 8.381 8.381 7.711 0.670 RESID 64 (G): N 106.738 106.738 112.920 -6.182 RESID 64 (G): H 8.704 8.704 7.221 1.483 RESID 65 (I): N 128.892 128.892 121.599 7.293 RESID 65 (I): H 9.140 9.140 8.023 1.117 RESID 66 (T): N 115.392 115.392 115.748 -0.356 RESID 66 (T): H 9.025 9.025 8.282 0.743 RESID 67 (A): N 118.885 118.885 123.713 -4.828 RESID 67 (A): H 9.387 9.387 8.463 0.924 RESID 68 (G): N 103.875 103.875 106.085 -2.210 RESID 68 (G): H 9.016 9.016 7.778 1.238 RESID 70 (A): N 120.214 120.214 119.585 0.629 RESID 70 (A): H 7.875 7.875 7.456 0.419 RESID 71 (Y): N 125.130 125.130 120.461 4.669 RESID 71 (Y): H 9.786 9.786 8.405 1.381 RESID 72 (R): N 131.150 131.150 121.814 9.336 RESID 72 (R): H 8.860 8.860 8.651 0.209 RESID 73 (I): N 129.066 129.066 117.756 11.310 RESID 73 (I): H 8.475 8.475 8.847 -0.372 RESID 77 (A): N 124.611 124.611 124.613 -0.002 RESID 77 (A): H 7.817 7.817 8.595 -0.778 RESID 78 (S): N 112.605 112.605 114.347 -1.742 RESID 78 (S): H 8.195 8.195 8.037 0.158 RESID 79 (I): N 119.871 119.871 122.259 -2.388 RESID 79 (I): H 9.072 9.072 8.121 0.951 RESID 80 (Y): N 119.773 119.773 123.118 -3.345 RESID 80 (Y): H 8.439 8.439 8.200 0.239 RESID 81 (G): N 105.795 105.795 107.296 -1.501 RESID 81 (G): H 8.135 8.135 7.996 0.139 RESID 82 (V): N 111.057 111.057 119.576 -8.519 RESID 82 (V): H 8.553 8.553 8.499 0.054 RESID 83 (V): N 113.157 113.157 119.700 -6.543 RESID 83 (V): H 9.021 9.021 7.918 1.103 RESID 84 (G): N 107.838 107.838 109.206 -1.368 RESID 84 (G): H 8.593 8.593 7.904 0.689 RESID 85 (V): N 122.494 122.494 115.916 6.578 RESID 85 (V): H 8.977 8.977 7.871 1.106 RESID 86 (G): N 113.663 113.663 107.960 5.703 RESID 86 (G): H 8.871 8.871 8.232 0.639 RESID 87 (Y): N 123.276 123.276 119.544 3.732 RESID 87 (Y): H 9.213 9.213 7.726 1.487 RESID 89 (K): N 122.370 122.370 123.497 -1.127 RESID 89 (K): H 8.130 8.130 7.681 0.449 RESID 91 (Q): N 121.297 121.297 123.559 -2.262 RESID 91 (Q): H 8.374 8.374 8.400 -0.026 RESID 95 (Y): N 123.254 123.254 119.890 3.364 RESID 95 (Y): H 8.263 8.263 8.802 -0.539 RESID 98 (Y): N 122.383 122.383 120.478 1.905 RESID 98 (Y): H 8.110 8.110 8.066 0.044 RESID 99 (K): N 122.511 122.511 124.367 -1.856 RESID 99 (K): H 8.019 8.019 8.621 -0.602 RESID 102 (T): N 113.735 113.735 112.936 0.799 RESID 102 (T): H 8.167 8.167 8.278 -0.111 RESID 103 (S): N 119.198 119.198 118.460 0.738 RESID 103 (S): H 8.381 8.381 7.768 0.613 RESID 104 (D): N 122.272 122.272 123.845 -1.573 RESID 104 (D): H 8.203 8.203 8.324 -0.121 RESID 105 (Y): N 116.595 116.595 119.202 -2.607 RESID 105 (Y): H 8.636 8.636 8.223 0.413 RESID 106 (G): N 108.162 108.162 106.189 1.973 RESID 106 (G): H 9.253 9.253 8.423 0.830 RESID 107 (F): N 121.007 121.007 117.608 3.399 RESID 107 (F): H 8.777 8.777 7.974 0.803 RESID 109 (Y): N 117.796 117.796 120.772 -2.976 RESID 109 (Y): H 8.596 8.596 8.071 0.525 RESID 110 (G): N 105.777 105.777 109.232 -3.455 RESID 110 (G): H 9.008 9.008 7.835 1.173 RESID 111 (A): N 118.846 118.846 119.579 -0.733 RESID 111 (A): H 8.492 8.492 7.647 0.845 RESID 112 (G): N 105.658 105.658 105.017 0.641 RESID 112 (G): H 7.893 7.893 7.130 0.763 RESID 113 (L): N 116.176 116.176 118.050 -1.874 RESID 113 (L): H 9.009 9.009 8.104 0.905 RESID 114 (Q): N 115.313 115.313 118.865 -3.552 RESID 114 (Q): H 7.930 7.930 8.172 -0.242 RESID 116 (N): N 119.872 119.872 118.117 1.755 RESID 116 (N): H 9.498 9.498 8.881 0.617 RESID 118 (M): N 109.702 109.702 123.027 -13.325 RESID 118 (M): H 7.330 7.330 8.287 -0.957 RESID 119 (E): N 120.422 120.422 120.537 -0.115 RESID 119 (E): H 9.090 9.090 8.680 0.410 RESID 120 (N): N 111.509 111.509 114.754 -3.245 RESID 120 (N): H 8.385 8.385 8.181 0.204 RESID 121 (V): N 117.347 117.347 120.501 -3.154 RESID 121 (V): H 7.551 7.551 7.580 -0.029 RESID 122 (A): N 126.585 126.585 125.850 0.735 RESID 122 (A): H 8.209 8.209 7.628 0.581 RESID 123 (L): N 120.129 120.129 122.845 -2.716 RESID 123 (L): H 9.050 9.050 7.976 1.074 RESID 124 (D): N 126.759 126.759 118.928 7.831 RESID 124 (D): H 8.603 8.603 7.978 0.625 RESID 125 (F): N 122.992 122.992 117.872 5.120 RESID 125 (F): H 8.705 8.705 8.355 0.350 RESID 126 (S): N 118.579 118.579 116.167 2.412 RESID 126 (S): H 9.364 9.364 8.567 0.797 RESID 129 (Q): N 128.676 128.676 122.379 6.297 RESID 129 (Q): H 9.398 9.398 8.118 1.280 RESID 131 (R): N 126.760 126.760 126.970 -0.210 RESID 131 (R): H 7.826 7.826 8.402 -0.576 RESID 132 (I): N 129.144 129.144 126.003 3.141 RESID 132 (I): H 8.799 8.799 9.149 -0.350 RESID 133 (R): N 127.114 127.114 119.532 7.582 RESID 133 (R): H 9.414 9.414 8.777 0.637 RESID 135 (V): N 124.503 124.503 122.722 1.781 RESID 135 (V): H 8.307 8.307 7.112 1.195 RESID 136 (D): N 127.436 127.436 127.632 -0.196 RESID 136 (D): H 8.001 8.001 8.214 -0.213 RESID 137 (V): N 123.910 123.910 126.153 -2.243 RESID 137 (V): H 8.756 8.756 8.291 0.465 RESID 138 (G): N 116.455 116.455 112.528 3.927 RESID 138 (G): H 8.349 8.349 8.968 -0.619 RESID 139 (T): N 124.794 124.794 123.093 1.701 RESID 139 (T): H 8.727 8.727 8.469 0.258 RESID 141 (I): N 124.275 124.275 114.711 9.564 RESID 141 (I): H 9.099 9.099 8.126 0.973 RESID 142 (A): N 127.355 127.355 124.212 3.143 RESID 142 (A): H 8.499 8.499 7.941 0.558 RESID 143 (G): N 108.725 108.725 107.604 1.121 RESID 143 (G): H 9.570 9.570 7.754 1.816 RESID 144 (V): N 114.300 114.300 115.814 -1.514 RESID 144 (V): H 8.868 8.868 8.318 0.550 RESID 145 (G): N 107.482 107.482 105.541 1.941 RESID 145 (G): H 8.718 8.718 7.315 1.403 RESID 146 (Y): N 121.832 121.832 119.567 2.265 RESID 146 (Y): H 8.411 8.411 8.885 -0.474 RESID 147 (R): N 130.069 130.069 123.236 6.833 RESID 147 (R): H 7.621 7.621 8.641 -1.020 N HA C CA CB H RESID 4 (T): -2.317 ----- ----- ----- ----- 0.650 RESID 5 (V): 7.708 ----- ----- ----- ----- 0.417 RESID 6 (T): -4.222 ----- ----- ----- ----- 1.062 RESID 7 (G): -5.741 ----- ----- ----- ----- 0.966 RESID 8 (G): -0.514 ----- ----- ----- ----- 1.906 RESID 9 (Y): 1.428 ----- ----- ----- ----- 0.478 RESID 11 (Q): 0.216 ----- ----- ----- ----- -0.135 RESID 12 (S): 7.765 ----- ----- ----- ----- 0.798 RESID 13 (D): -0.968 ----- ----- ----- ----- 0.743 RESID 14 (A): 5.106 ----- ----- ----- ----- 0.291 RESID 15 (Q): ----- ----- ----- ----- ----- -0.555 RESID 16 (G): -1.977 ----- ----- ----- ----- 0.000 RESID 17 (Q): -0.241 ----- ----- ----- ----- 0.024 RESID 18 (M): 0.424 ----- ----- ----- ----- 0.331 RESID 19 (N): -3.687 ----- ----- ----- ----- -0.163 RESID 20 (K): -1.683 ----- ----- ----- ----- 0.338 RESID 21 (M): 2.734 ----- ----- ----- ----- 0.754 RESID 22 (G): 4.406 ----- ----- ----- ----- 0.407 RESID 23 (G): 4.449 ----- ----- ----- ----- 0.324 RESID 24 (F): -2.220 ----- ----- ----- ----- 1.168 RESID 25 (N): -6.817 ----- ----- ----- ----- 0.961 RESID 26 (L): -0.224 ----- ----- ----- ----- 1.302 RESID 27 (K): -6.063 ----- ----- ----- ----- 0.927 RESID 28 (Y): -0.122 ----- ----- ----- ----- -0.062 RESID 29 (R): 5.746 ----- ----- ----- ----- 0.394 RESID 30 (Y): 3.417 ----- ----- ----- ----- 0.173 RESID 31 (E): 6.597 ----- ----- ----- ----- -0.791 RESID 32 (E): -1.214 ----- ----- ----- ----- 0.287 RESID 33 (D): -4.511 ----- ----- ----- ----- -0.256 RESID 35 (S): 0.973 ----- ----- ----- ----- -0.296 RESID 37 (L): 3.654 ----- ----- ----- ----- 0.572 RESID 38 (G): 5.256 ----- ----- ----- ----- 1.206 RESID 39 (V): -2.620 ----- ----- ----- ----- 0.165 RESID 40 (I): 0.493 ----- ----- ----- ----- 1.292 RESID 41 (G): -1.427 ----- ----- ----- ----- 0.318 RESID 42 (S): -0.168 ----- ----- ----- ----- 0.915 RESID 43 (F): 5.476 ----- ----- ----- ----- 0.875 RESID 44 (T): 10.798 ----- ----- ----- ----- 0.462 RESID 45 (Y): -0.071 ----- ----- ----- ----- -0.030 RESID 46 (T): -3.547 ----- ----- ----- ----- 0.206 RESID 47 (E): -10.406 ----- ----- ----- ----- 0.199 RESID 49 (S): 6.250 ----- ----- ----- ----- 0.231 RESID 52 (A): 4.093 ----- ----- ----- ----- -0.071 RESID 55 (G): -0.110 ----- ----- ----- ----- -0.023 RESID 56 (D): 3.029 ----- ----- ----- ----- -0.221 RESID 57 (Y): 3.248 ----- ----- ----- ----- 0.962 RESID 58 (N): 2.351 ----- ----- ----- ----- -0.769 RESID 59 (K): 0.972 ----- ----- ----- ----- 0.114 RESID 60 (N): 3.947 ----- ----- ----- ----- 0.245 RESID 61 (Q): -2.885 ----- ----- ----- ----- 0.416 RESID 62 (Y): 0.056 ----- ----- ----- ----- 0.192 RESID 63 (Y): -5.413 ----- ----- ----- ----- 0.670 RESID 64 (G): -6.182 ----- ----- ----- ----- 1.483 RESID 65 (I): 7.293 ----- ----- ----- ----- 1.117 RESID 66 (T): -0.356 ----- ----- ----- ----- 0.743 RESID 67 (A): -4.828 ----- ----- ----- ----- 0.924 RESID 68 (G): -2.210 ----- ----- ----- ----- 1.238 RESID 70 (A): 0.629 ----- ----- ----- ----- 0.419 RESID 71 (Y): 4.669 ----- ----- ----- ----- 1.381 RESID 72 (R): 9.336 ----- ----- ----- ----- 0.209 RESID 73 (I): 11.310 ----- ----- ----- ----- -0.372 RESID 77 (A): -0.002 ----- ----- ----- ----- -0.778 RESID 78 (S): -1.742 ----- ----- ----- ----- 0.158 RESID 79 (I): -2.388 ----- ----- ----- ----- 0.951 RESID 80 (Y): -3.345 ----- ----- ----- ----- 0.239 RESID 81 (G): -1.501 ----- ----- ----- ----- 0.139 RESID 82 (V): -8.519 ----- ----- ----- ----- 0.054 RESID 83 (V): -6.543 ----- ----- ----- ----- 1.103 RESID 84 (G): -1.368 ----- ----- ----- ----- 0.689 RESID 85 (V): 6.578 ----- ----- ----- ----- 1.106 RESID 86 (G): 5.703 ----- ----- ----- ----- 0.639 RESID 87 (Y): 3.732 ----- ----- ----- ----- 1.487 RESID 89 (K): -1.127 ----- ----- ----- ----- 0.449 RESID 91 (Q): -2.262 ----- ----- ----- ----- -0.026 RESID 95 (Y): 3.364 ----- ----- ----- ----- -0.539 RESID 98 (Y): 1.905 ----- ----- ----- ----- 0.044 RESID 99 (K): -1.856 ----- ----- ----- ----- -0.602 RESID 102 (T): 0.799 ----- ----- ----- ----- -0.111 RESID 103 (S): 0.738 ----- ----- ----- ----- 0.613 RESID 104 (D): -1.573 ----- ----- ----- ----- -0.121 RESID 105 (Y): -2.607 ----- ----- ----- ----- 0.413 RESID 106 (G): 1.973 ----- ----- ----- ----- 0.830 RESID 107 (F): 3.399 ----- ----- ----- ----- 0.803 RESID 109 (Y): -2.976 ----- ----- ----- ----- 0.525 RESID 110 (G): -3.455 ----- ----- ----- ----- 1.173 RESID 111 (A): -0.733 ----- ----- ----- ----- 0.845 RESID 112 (G): 0.641 ----- ----- ----- ----- 0.763 RESID 113 (L): -1.874 ----- ----- ----- ----- 0.905 RESID 114 (Q): -3.552 ----- ----- ----- ----- -0.242 RESID 116 (N): 1.755 ----- ----- ----- ----- 0.617 RESID 118 (M): -13.325 ----- ----- ----- ----- -0.957 RESID 119 (E): -0.115 ----- ----- ----- ----- 0.410 RESID 120 (N): -3.245 ----- ----- ----- ----- 0.204 RESID 121 (V): -3.154 ----- ----- ----- ----- -0.029 RESID 122 (A): 0.735 ----- ----- ----- ----- 0.581 RESID 123 (L): -2.716 ----- ----- ----- ----- 1.074 RESID 124 (D): 7.831 ----- ----- ----- ----- 0.625 RESID 125 (F): 5.120 ----- ----- ----- ----- 0.350 RESID 126 (S): 2.412 ----- ----- ----- ----- 0.797 RESID 129 (Q): 6.297 ----- ----- ----- ----- 1.280 RESID 131 (R): -0.210 ----- ----- ----- ----- -0.576 RESID 132 (I): 3.141 ----- ----- ----- ----- -0.350 RESID 133 (R): 7.582 ----- ----- ----- ----- 0.637 RESID 135 (V): 1.781 ----- ----- ----- ----- 1.195 RESID 136 (D): -0.196 ----- ----- ----- ----- -0.213 RESID 137 (V): -2.243 ----- ----- ----- ----- 0.465 RESID 138 (G): 3.927 ----- ----- ----- ----- -0.619 RESID 139 (T): 1.701 ----- ----- ----- ----- 0.258 RESID 141 (I): 9.564 ----- ----- ----- ----- 0.973 RESID 142 (A): 3.143 ----- ----- ----- ----- 0.558 RESID 143 (G): 1.121 ----- ----- ----- ----- 1.816 RESID 144 (V): -1.514 ----- ----- ----- ----- 0.550 RESID 145 (G): 1.941 ----- ----- ----- ----- 1.403 RESID 146 (Y): 2.265 ----- ----- ----- ----- -0.474 RESID 147 (R): 6.833 ----- ----- ----- ----- -1.020 DATA CS_STAT_INFO N RMS: 4.429 ppm Count: 115 Average Difference: -0.702 +/- 4.392 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.735 ppm Count: 116 Average Difference: -0.424 +/- 0.602 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (S): N 123.587 123.587 115.898 7.689 RESID 3 (S): H 9.031 9.031 7.906 1.125 RESID 4 (T): N 116.754 116.754 119.151 -2.397 RESID 4 (T): H 8.556 8.556 7.765 0.791 RESID 5 (V): N 128.336 128.336 125.363 2.973 RESID 5 (V): H 8.817 8.817 8.783 0.034 RESID 6 (T): N 115.974 115.974 123.122 -7.148 RESID 6 (T): H 8.968 8.968 8.153 0.815 RESID 7 (G): N 105.889 105.889 110.824 -4.935 RESID 7 (G): H 8.766 8.766 8.058 0.708 RESID 8 (G): N 105.854 105.854 106.751 -0.897 RESID 8 (G): H 9.126 9.126 7.837 1.289 RESID 9 (Y): N 121.078 121.078 120.289 0.789 RESID 9 (Y): H 8.308 8.308 7.850 0.458 RESID 11 (Q): N 121.317 121.317 124.027 -2.710 RESID 11 (Q): H 8.262 8.262 8.081 0.181 RESID 12 (S): N 123.836 123.836 116.575 7.261 RESID 12 (S): H 9.194 9.194 7.930 1.264 RESID 13 (D): N 124.275 124.275 125.811 -1.536 RESID 13 (D): H 9.099 9.099 8.448 0.651 RESID 14 (A): N 128.864 128.864 123.836 5.028 RESID 14 (A): H 8.660 8.660 8.235 0.425 RESID 15 (Q): H 8.316 8.316 8.005 0.311 RESID 16 (G): N 112.489 112.489 112.053 0.436 RESID 16 (G): H 8.701 8.701 8.797 -0.096 RESID 17 (Q): N 119.022 119.022 119.121 -0.099 RESID 17 (Q): H 8.111 8.111 7.473 0.638 RESID 18 (M): N 120.328 120.328 119.756 0.572 RESID 18 (M): H 8.657 8.657 8.578 0.079 RESID 19 (N): N 117.284 117.284 112.408 4.876 RESID 19 (N): H 8.009 8.009 7.892 0.117 RESID 20 (K): N 121.136 121.136 120.472 0.664 RESID 20 (K): H 8.548 8.548 8.227 0.321 RESID 21 (M): N 119.903 119.903 119.354 0.549 RESID 21 (M): H 8.618 8.618 7.751 0.867 RESID 22 (G): N 111.196 111.196 106.815 4.381 RESID 22 (G): H 8.501 8.501 7.929 0.572 RESID 23 (G): N 109.325 109.325 110.665 -1.340 RESID 23 (G): H 8.092 8.092 8.172 -0.080 RESID 24 (F): N 120.147 120.147 116.697 3.450 RESID 24 (F): H 9.306 9.306 8.110 1.196 RESID 25 (N): N 118.392 118.392 120.266 -1.874 RESID 25 (N): H 8.516 8.516 8.301 0.215 RESID 26 (L): N 125.392 125.392 126.248 -0.856 RESID 26 (L): H 9.381 9.381 8.164 1.217 RESID 27 (K): N 117.292 117.292 122.858 -5.566 RESID 27 (K): H 8.886 8.886 8.757 0.129 RESID 28 (Y): N 120.230 120.230 123.984 -3.754 RESID 28 (Y): H 8.358 8.358 9.239 -0.881 RESID 29 (R): N 129.080 129.080 129.456 -0.376 RESID 29 (R): H 8.503 8.503 7.802 0.701 RESID 30 (Y): N 126.838 126.838 126.499 0.339 RESID 30 (Y): H 8.891 8.891 8.405 0.486 RESID 31 (E): N 128.005 128.005 124.452 3.553 RESID 31 (E): H 8.202 8.202 7.630 0.572 RESID 32 (E): N 122.404 122.404 121.425 0.979 RESID 32 (E): H 9.137 9.137 8.664 0.473 RESID 33 (D): N 121.672 121.672 121.169 0.503 RESID 33 (D): H 8.599 8.599 8.691 -0.092 RESID 35 (S): N 113.001 113.001 114.542 -1.541 RESID 35 (S): H 7.363 7.363 7.760 -0.397 RESID 37 (L): N 123.171 123.171 121.840 1.331 RESID 37 (L): H 8.027 8.027 7.883 0.144 RESID 38 (G): N 115.826 115.826 113.534 2.292 RESID 38 (G): H 9.050 9.050 7.903 1.147 RESID 39 (V): N 117.450 117.450 123.832 -6.382 RESID 39 (V): H 8.082 8.082 7.763 0.319 RESID 40 (I): N 125.944 125.944 125.207 0.737 RESID 40 (I): H 9.229 9.229 8.431 0.798 RESID 41 (G): N 111.187 111.187 111.929 -0.742 RESID 41 (G): H 9.112 9.112 9.102 0.010 RESID 42 (S): N 116.459 116.459 119.385 -2.926 RESID 42 (S): H 9.282 9.282 8.580 0.702 RESID 43 (F): N 128.932 128.932 120.197 8.735 RESID 43 (F): H 9.335 9.335 8.459 0.876 RESID 44 (T): N 126.670 126.670 118.035 8.635 RESID 44 (T): H 8.685 8.685 8.744 -0.059 RESID 45 (Y): N 125.515 125.515 127.902 -2.387 RESID 45 (Y): H 8.176 8.176 8.472 -0.296 RESID 46 (T): N 117.315 117.315 124.309 -6.994 RESID 46 (T): H 8.574 8.574 8.093 0.481 RESID 47 (E): N 111.930 111.930 121.554 -9.624 RESID 47 (E): H 8.338 8.338 8.095 0.243 RESID 49 (S): N 123.107 123.107 117.091 6.016 RESID 49 (S): H 8.611 8.611 8.419 0.192 RESID 52 (A): N 127.376 127.376 129.422 -2.046 RESID 52 (A): H 8.512 8.512 8.543 -0.031 RESID 55 (G): N 110.790 110.790 109.680 1.110 RESID 55 (G): H 8.245 8.245 8.518 -0.273 RESID 56 (D): N 120.332 120.332 120.800 -0.468 RESID 56 (D): H 7.848 7.848 7.187 0.661 RESID 57 (Y): N 121.702 121.702 122.924 -1.222 RESID 57 (Y): H 8.313 8.313 8.153 0.160 RESID 58 (N): N 122.198 122.198 120.061 2.137 RESID 58 (N): H 8.360 8.360 8.777 -0.417 RESID 59 (K): N 121.010 121.010 114.811 6.199 RESID 59 (K): H 8.276 8.276 8.329 -0.053 RESID 60 (N): N 123.086 123.086 115.636 7.450 RESID 60 (N): H 8.397 8.397 8.028 0.369 RESID 61 (Q): N 120.020 120.020 117.935 2.085 RESID 61 (Q): H 8.499 8.499 7.952 0.547 RESID 62 (Y): N 123.137 123.137 121.831 1.306 RESID 62 (Y): H 8.650 8.650 7.814 0.836 RESID 63 (Y): N 123.929 123.929 126.481 -2.552 RESID 63 (Y): H 8.381 8.381 7.854 0.527 RESID 64 (G): N 106.738 106.738 109.936 -3.198 RESID 64 (G): H 8.704 8.704 8.523 0.181 RESID 65 (I): N 128.892 128.892 125.802 3.090 RESID 65 (I): H 9.140 9.140 8.295 0.845 RESID 66 (T): N 115.392 115.392 119.894 -4.502 RESID 66 (T): H 9.025 9.025 7.959 1.066 RESID 67 (A): N 118.885 118.885 124.962 -6.077 RESID 67 (A): H 9.387 9.387 8.336 1.051 RESID 68 (G): N 103.875 103.875 106.148 -2.273 RESID 68 (G): H 9.016 9.016 7.803 1.213 RESID 70 (A): N 120.214 120.214 119.371 0.843 RESID 70 (A): H 7.875 7.875 7.706 0.169 RESID 71 (Y): N 125.130 125.130 119.315 5.815 RESID 71 (Y): H 9.786 9.786 9.137 0.649 RESID 72 (R): N 131.150 131.150 123.151 7.999 RESID 72 (R): H 8.860 8.860 8.838 0.022 RESID 73 (I): N 129.066 129.066 127.321 1.745 RESID 73 (I): H 8.475 8.475 7.993 0.482 RESID 77 (A): N 124.611 124.611 121.441 3.170 RESID 77 (A): H 7.817 7.817 8.556 -0.739 RESID 78 (S): N 112.605 112.605 117.765 -5.160 RESID 78 (S): H 8.195 8.195 7.865 0.330 RESID 79 (I): N 119.871 119.871 122.122 -2.251 RESID 79 (I): H 9.072 9.072 8.390 0.682 RESID 80 (Y): N 119.773 119.773 123.643 -3.870 RESID 80 (Y): H 8.439 8.439 8.129 0.310 RESID 81 (G): N 105.795 105.795 106.337 -0.542 RESID 81 (G): H 8.135 8.135 8.192 -0.057 RESID 82 (V): N 111.057 111.057 115.270 -4.213 RESID 82 (V): H 8.553 8.553 8.694 -0.141 RESID 83 (V): N 113.157 113.157 117.515 -4.358 RESID 83 (V): H 9.021 9.021 8.113 0.908 RESID 84 (G): N 107.838 107.838 110.385 -2.547 RESID 84 (G): H 8.593 8.593 7.217 1.376 RESID 85 (V): N 122.494 122.494 121.822 0.672 RESID 85 (V): H 8.977 8.977 7.770 1.207 RESID 86 (G): N 113.663 113.663 113.711 -0.048 RESID 86 (G): H 8.871 8.871 7.998 0.873 RESID 87 (Y): N 123.276 123.276 121.187 2.089 RESID 87 (Y): H 9.213 9.213 8.783 0.430 RESID 89 (K): N 122.370 122.370 127.047 -4.677 RESID 89 (K): H 8.130 8.130 7.834 0.296 RESID 91 (Q): N 121.297 121.297 121.546 -0.249 RESID 91 (Q): H 8.374 8.374 8.888 -0.514 RESID 95 (Y): N 123.254 123.254 122.828 0.426 RESID 95 (Y): H 8.263 8.263 8.816 -0.553 RESID 98 (Y): N 122.383 122.383 119.079 3.304 RESID 98 (Y): H 8.110 8.110 7.505 0.605 RESID 99 (K): N 122.511 122.511 120.718 1.793 RESID 99 (K): H 8.019 8.019 8.780 -0.761 RESID 102 (T): N 113.735 113.735 117.145 -3.410 RESID 102 (T): H 8.167 8.167 8.492 -0.325 RESID 103 (S): N 119.198 119.198 119.262 -0.064 RESID 103 (S): H 8.381 8.381 8.510 -0.129 RESID 104 (D): N 122.272 122.272 122.190 0.082 RESID 104 (D): H 8.203 8.203 8.359 -0.156 RESID 105 (Y): N 116.595 116.595 118.910 -2.315 RESID 105 (Y): H 8.636 8.636 8.163 0.473 RESID 106 (G): N 108.162 108.162 105.910 2.252 RESID 106 (G): H 9.253 9.253 7.765 1.488 RESID 107 (F): N 121.007 121.007 120.151 0.856 RESID 107 (F): H 8.777 8.777 7.979 0.798 RESID 109 (Y): N 117.796 117.796 123.192 -5.396 RESID 109 (Y): H 8.596 8.596 8.191 0.405 RESID 110 (G): N 105.777 105.777 109.497 -3.720 RESID 110 (G): H 9.008 9.008 7.406 1.602 RESID 111 (A): N 118.846 118.846 119.821 -0.975 RESID 111 (A): H 8.492 8.492 7.788 0.704 RESID 112 (G): N 105.658 105.658 105.314 0.344 RESID 112 (G): H 7.893 7.893 7.146 0.747 RESID 113 (L): N 116.176 116.176 119.443 -3.267 RESID 113 (L): H 9.009 9.009 9.033 -0.024 RESID 114 (Q): N 115.313 115.313 120.892 -5.579 RESID 114 (Q): H 7.930 7.930 8.304 -0.374 RESID 116 (N): N 119.872 119.872 117.325 2.547 RESID 116 (N): H 9.498 9.498 8.426 1.072 RESID 118 (M): N 109.702 109.702 118.088 -8.386 RESID 118 (M): H 7.330 7.330 6.806 0.524 RESID 119 (E): N 120.422 120.422 122.772 -2.350 RESID 119 (E): H 9.090 9.090 9.049 0.041 RESID 120 (N): N 111.509 111.509 113.659 -2.150 RESID 120 (N): H 8.385 8.385 8.575 -0.190 RESID 121 (V): N 117.347 117.347 119.323 -1.976 RESID 121 (V): H 7.551 7.551 7.170 0.381 RESID 122 (A): N 126.585 126.585 127.023 -0.438 RESID 122 (A): H 8.209 8.209 7.650 0.559 RESID 123 (L): N 120.129 120.129 121.738 -1.609 RESID 123 (L): H 9.050 9.050 7.728 1.322 RESID 124 (D): N 126.759 126.759 119.796 6.963 RESID 124 (D): H 8.603 8.603 8.082 0.521 RESID 125 (F): N 122.992 122.992 126.431 -3.439 RESID 125 (F): H 8.705 8.705 9.223 -0.518 RESID 126 (S): N 118.579 118.579 117.732 0.847 RESID 126 (S): H 9.364 9.364 7.488 1.876 RESID 129 (Q): N 128.676 128.676 123.433 5.243 RESID 129 (Q): H 9.398 9.398 8.345 1.053 RESID 131 (R): N 126.760 126.760 125.583 1.177 RESID 131 (R): H 7.826 7.826 8.195 -0.369 RESID 132 (I): N 129.144 129.144 118.666 10.478 RESID 132 (I): H 8.799 8.799 9.080 -0.281 RESID 133 (R): N 127.114 127.114 120.526 6.588 RESID 133 (R): H 9.414 9.414 8.755 0.659 RESID 135 (V): N 124.503 124.503 121.023 3.480 RESID 135 (V): H 8.307 8.307 7.103 1.204 RESID 136 (D): N 127.436 127.436 127.036 0.400 RESID 136 (D): H 8.001 8.001 8.117 -0.116 RESID 137 (V): N 123.910 123.910 119.453 4.457 RESID 137 (V): H 8.756 8.756 8.545 0.211 RESID 138 (G): N 116.455 116.455 109.594 6.861 RESID 138 (G): H 8.349 8.349 7.939 0.410 RESID 139 (T): N 124.794 124.794 119.073 5.721 RESID 139 (T): H 8.727 8.727 9.022 -0.295 RESID 141 (I): N 124.275 124.275 114.487 9.788 RESID 141 (I): H 9.099 9.099 7.644 1.455 RESID 142 (A): N 127.355 127.355 123.706 3.649 RESID 142 (A): H 8.499 8.499 7.910 0.589 RESID 143 (G): N 108.725 108.725 108.039 0.686 RESID 143 (G): H 9.570 9.570 7.937 1.633 RESID 144 (V): N 114.300 114.300 116.414 -2.114 RESID 144 (V): H 8.868 8.868 8.476 0.392 RESID 145 (G): N 107.482 107.482 105.433 2.049 RESID 145 (G): H 8.718 8.718 7.239 1.479 RESID 146 (Y): N 121.832 121.832 119.850 1.982 RESID 146 (Y): H 8.411 8.411 9.093 -0.682 RESID 147 (R): N 130.069 130.069 120.777 9.292 RESID 147 (R): H 7.621 7.621 8.633 -1.012 N HA C CA CB H RESID 4 (T): -2.397 ----- ----- ----- ----- 0.791 RESID 5 (V): 2.973 ----- ----- ----- ----- 0.034 RESID 6 (T): -7.148 ----- ----- ----- ----- 0.815 RESID 7 (G): -4.935 ----- ----- ----- ----- 0.708 RESID 8 (G): -0.897 ----- ----- ----- ----- 1.289 RESID 9 (Y): 0.789 ----- ----- ----- ----- 0.458 RESID 11 (Q): -2.710 ----- ----- ----- ----- 0.181 RESID 12 (S): 7.261 ----- ----- ----- ----- 1.264 RESID 13 (D): -1.536 ----- ----- ----- ----- 0.651 RESID 14 (A): 5.028 ----- ----- ----- ----- 0.425 RESID 15 (Q): ----- ----- ----- ----- ----- 0.311 RESID 16 (G): 0.436 ----- ----- ----- ----- -0.096 RESID 17 (Q): -0.099 ----- ----- ----- ----- 0.638 RESID 18 (M): 0.572 ----- ----- ----- ----- 0.079 RESID 19 (N): 4.876 ----- ----- ----- ----- 0.117 RESID 20 (K): 0.664 ----- ----- ----- ----- 0.321 RESID 21 (M): 0.549 ----- ----- ----- ----- 0.867 RESID 22 (G): 4.381 ----- ----- ----- ----- 0.572 RESID 23 (G): -1.340 ----- ----- ----- ----- -0.080 RESID 24 (F): 3.450 ----- ----- ----- ----- 1.196 RESID 25 (N): -1.874 ----- ----- ----- ----- 0.215 RESID 26 (L): -0.856 ----- ----- ----- ----- 1.217 RESID 27 (K): -5.566 ----- ----- ----- ----- 0.129 RESID 28 (Y): -3.754 ----- ----- ----- ----- -0.881 RESID 29 (R): -0.376 ----- ----- ----- ----- 0.701 RESID 30 (Y): 0.339 ----- ----- ----- ----- 0.486 RESID 31 (E): 3.553 ----- ----- ----- ----- 0.572 RESID 32 (E): 0.979 ----- ----- ----- ----- 0.473 RESID 33 (D): 0.503 ----- ----- ----- ----- -0.092 RESID 35 (S): -1.541 ----- ----- ----- ----- -0.397 RESID 37 (L): 1.331 ----- ----- ----- ----- 0.144 RESID 38 (G): 2.292 ----- ----- ----- ----- 1.147 RESID 39 (V): -6.382 ----- ----- ----- ----- 0.319 RESID 40 (I): 0.737 ----- ----- ----- ----- 0.798 RESID 41 (G): -0.742 ----- ----- ----- ----- 0.010 RESID 42 (S): -2.926 ----- ----- ----- ----- 0.702 RESID 43 (F): 8.735 ----- ----- ----- ----- 0.876 RESID 44 (T): 8.635 ----- ----- ----- ----- -0.059 RESID 45 (Y): -2.387 ----- ----- ----- ----- -0.296 RESID 46 (T): -6.994 ----- ----- ----- ----- 0.481 RESID 47 (E): -9.624 ----- ----- ----- ----- 0.243 RESID 49 (S): 6.016 ----- ----- ----- ----- 0.192 RESID 52 (A): -2.046 ----- ----- ----- ----- -0.031 RESID 55 (G): 1.110 ----- ----- ----- ----- -0.273 RESID 56 (D): -0.468 ----- ----- ----- ----- 0.661 RESID 57 (Y): -1.222 ----- ----- ----- ----- 0.160 RESID 58 (N): 2.137 ----- ----- ----- ----- -0.417 RESID 59 (K): 6.199 ----- ----- ----- ----- -0.053 RESID 60 (N): 7.450 ----- ----- ----- ----- 0.369 RESID 61 (Q): 2.085 ----- ----- ----- ----- 0.547 RESID 62 (Y): 1.306 ----- ----- ----- ----- 0.836 RESID 63 (Y): -2.552 ----- ----- ----- ----- 0.527 RESID 64 (G): -3.198 ----- ----- ----- ----- 0.181 RESID 65 (I): 3.090 ----- ----- ----- ----- 0.845 RESID 66 (T): -4.502 ----- ----- ----- ----- 1.066 RESID 67 (A): -6.077 ----- ----- ----- ----- 1.051 RESID 68 (G): -2.273 ----- ----- ----- ----- 1.213 RESID 70 (A): 0.843 ----- ----- ----- ----- 0.169 RESID 71 (Y): 5.815 ----- ----- ----- ----- 0.649 RESID 72 (R): 7.999 ----- ----- ----- ----- 0.022 RESID 73 (I): 1.745 ----- ----- ----- ----- 0.482 RESID 77 (A): 3.170 ----- ----- ----- ----- -0.739 RESID 78 (S): -5.160 ----- ----- ----- ----- 0.330 RESID 79 (I): -2.251 ----- ----- ----- ----- 0.682 RESID 80 (Y): -3.870 ----- ----- ----- ----- 0.310 RESID 81 (G): -0.542 ----- ----- ----- ----- -0.057 RESID 82 (V): -4.213 ----- ----- ----- ----- -0.141 RESID 83 (V): -4.358 ----- ----- ----- ----- 0.908 RESID 84 (G): -2.547 ----- ----- ----- ----- 1.376 RESID 85 (V): 0.672 ----- ----- ----- ----- 1.207 RESID 86 (G): -0.048 ----- ----- ----- ----- 0.873 RESID 87 (Y): 2.089 ----- ----- ----- ----- 0.430 RESID 89 (K): -4.677 ----- ----- ----- ----- 0.296 RESID 91 (Q): -0.249 ----- ----- ----- ----- -0.514 RESID 95 (Y): 0.426 ----- ----- ----- ----- -0.553 RESID 98 (Y): 3.304 ----- ----- ----- ----- 0.605 RESID 99 (K): 1.793 ----- ----- ----- ----- -0.761 RESID 102 (T): -3.410 ----- ----- ----- ----- -0.325 RESID 103 (S): -0.064 ----- ----- ----- ----- -0.129 RESID 104 (D): 0.082 ----- ----- ----- ----- -0.156 RESID 105 (Y): -2.315 ----- ----- ----- ----- 0.473 RESID 106 (G): 2.252 ----- ----- ----- ----- 1.488 RESID 107 (F): 0.856 ----- ----- ----- ----- 0.798 RESID 109 (Y): -5.396 ----- ----- ----- ----- 0.405 RESID 110 (G): -3.720 ----- ----- ----- ----- 1.602 RESID 111 (A): -0.975 ----- ----- ----- ----- 0.704 RESID 112 (G): 0.344 ----- ----- ----- ----- 0.747 RESID 113 (L): -3.267 ----- ----- ----- ----- -0.024 RESID 114 (Q): -5.579 ----- ----- ----- ----- -0.374 RESID 116 (N): 2.547 ----- ----- ----- ----- 1.072 RESID 118 (M): -8.386 ----- ----- ----- ----- 0.524 RESID 119 (E): -2.350 ----- ----- ----- ----- 0.041 RESID 120 (N): -2.150 ----- ----- ----- ----- -0.190 RESID 121 (V): -1.976 ----- ----- ----- ----- 0.381 RESID 122 (A): -0.438 ----- ----- ----- ----- 0.559 RESID 123 (L): -1.609 ----- ----- ----- ----- 1.322 RESID 124 (D): 6.963 ----- ----- ----- ----- 0.521 RESID 125 (F): -3.439 ----- ----- ----- ----- -0.518 RESID 126 (S): 0.847 ----- ----- ----- ----- 1.876 RESID 129 (Q): 5.243 ----- ----- ----- ----- 1.053 RESID 131 (R): 1.177 ----- ----- ----- ----- -0.369 RESID 132 (I): 10.478 ----- ----- ----- ----- -0.281 RESID 133 (R): 6.588 ----- ----- ----- ----- 0.659 RESID 135 (V): 3.480 ----- ----- ----- ----- 1.204 RESID 136 (D): 0.400 ----- ----- ----- ----- -0.116 RESID 137 (V): 4.457 ----- ----- ----- ----- 0.211 RESID 138 (G): 6.861 ----- ----- ----- ----- 0.410 RESID 139 (T): 5.721 ----- ----- ----- ----- -0.295 RESID 141 (I): 9.788 ----- ----- ----- ----- 1.455 RESID 142 (A): 3.649 ----- ----- ----- ----- 0.589 RESID 143 (G): 0.686 ----- ----- ----- ----- 1.633 RESID 144 (V): -2.114 ----- ----- ----- ----- 0.392 RESID 145 (G): 2.049 ----- ----- ----- ----- 1.479 RESID 146 (Y): 1.982 ----- ----- ----- ----- -0.682 RESID 147 (R): 9.292 ----- ----- ----- ----- -1.012 DATA CS_STAT_INFO N RMS: 4.131 ppm Count: 115 Average Difference: -0.411 +/- 4.129 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 116 Average Difference: -0.414 +/- 0.594 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (S): N 123.587 123.587 118.874 4.713 RESID 3 (S): H 9.031 9.031 8.568 0.463 RESID 4 (T): N 116.754 116.754 119.234 -2.480 RESID 4 (T): H 8.556 8.556 7.989 0.567 RESID 5 (V): N 128.336 128.336 126.440 1.896 RESID 5 (V): H 8.817 8.817 8.718 0.099 RESID 6 (T): N 115.974 115.974 122.141 -6.167 RESID 6 (T): H 8.968 8.968 7.931 1.037 RESID 7 (G): N 105.889 105.889 110.615 -4.726 RESID 7 (G): H 8.766 8.766 7.943 0.823 RESID 8 (G): N 105.854 105.854 106.481 -0.627 RESID 8 (G): H 9.126 9.126 7.837 1.289 RESID 9 (Y): N 121.078 121.078 117.062 4.016 RESID 9 (Y): H 8.308 8.308 7.610 0.698 RESID 11 (Q): N 121.317 121.317 121.153 0.164 RESID 11 (Q): H 8.262 8.262 8.462 -0.200 RESID 12 (S): N 123.836 123.836 118.277 5.559 RESID 12 (S): H 9.194 9.194 8.430 0.764 RESID 13 (D): N 124.275 124.275 121.898 2.377 RESID 13 (D): H 9.099 9.099 8.001 1.098 RESID 14 (A): N 128.864 128.864 125.069 3.795 RESID 14 (A): H 8.660 8.660 8.468 0.192 RESID 15 (Q): H 8.316 8.316 8.288 0.028 RESID 16 (G): N 112.489 112.489 113.970 -1.481 RESID 16 (G): H 8.701 8.701 8.844 -0.143 RESID 17 (Q): N 119.022 119.022 120.010 -0.988 RESID 17 (Q): H 8.111 8.111 7.711 0.400 RESID 18 (M): N 120.328 120.328 119.424 0.904 RESID 18 (M): H 8.657 8.657 8.377 0.280 RESID 19 (N): N 117.284 117.284 118.116 -0.832 RESID 19 (N): H 8.009 8.009 8.372 -0.363 RESID 20 (K): N 121.136 121.136 121.246 -0.110 RESID 20 (K): H 8.548 8.548 8.254 0.294 RESID 21 (M): N 119.903 119.903 117.127 2.776 RESID 21 (M): H 8.618 8.618 7.813 0.805 RESID 22 (G): N 111.196 111.196 107.136 4.060 RESID 22 (G): H 8.501 8.501 7.987 0.514 RESID 23 (G): N 109.325 109.325 110.929 -1.604 RESID 23 (G): H 8.092 8.092 7.718 0.374 RESID 24 (F): N 120.147 120.147 115.954 4.193 RESID 24 (F): H 9.306 9.306 8.318 0.988 RESID 25 (N): N 118.392 118.392 119.896 -1.504 RESID 25 (N): H 8.516 8.516 8.573 -0.057 RESID 26 (L): N 125.392 125.392 124.631 0.761 RESID 26 (L): H 9.381 9.381 9.297 0.084 RESID 27 (K): N 117.292 117.292 118.878 -1.586 RESID 27 (K): H 8.886 8.886 7.994 0.892 RESID 28 (Y): N 120.230 120.230 121.012 -0.782 RESID 28 (Y): H 8.358 8.358 8.776 -0.418 RESID 29 (R): N 129.080 129.080 122.609 6.471 RESID 29 (R): H 8.503 8.503 7.950 0.553 RESID 30 (Y): N 126.838 126.838 123.623 3.215 RESID 30 (Y): H 8.891 8.891 9.003 -0.112 RESID 31 (E): N 128.005 128.005 122.222 5.783 RESID 31 (E): H 8.202 8.202 8.807 -0.605 RESID 32 (E): N 122.404 122.404 125.578 -3.174 RESID 32 (E): H 9.137 9.137 8.800 0.337 RESID 33 (D): N 121.672 121.672 126.272 -4.600 RESID 33 (D): H 8.599 8.599 8.902 -0.303 RESID 35 (S): N 113.001 113.001 114.094 -1.093 RESID 35 (S): H 7.363 7.363 7.863 -0.500 RESID 37 (L): N 123.171 123.171 121.668 1.503 RESID 37 (L): H 8.027 8.027 7.906 0.121 RESID 38 (G): N 115.826 115.826 113.508 2.318 RESID 38 (G): H 9.050 9.050 7.892 1.158 RESID 39 (V): N 117.450 117.450 113.603 3.847 RESID 39 (V): H 8.082 8.082 8.415 -0.333 RESID 40 (I): N 125.944 125.944 122.787 3.157 RESID 40 (I): H 9.229 9.229 8.848 0.381 RESID 41 (G): N 111.187 111.187 112.922 -1.735 RESID 41 (G): H 9.112 9.112 9.008 0.104 RESID 42 (S): N 116.459 116.459 117.109 -0.650 RESID 42 (S): H 9.282 9.282 8.896 0.386 RESID 43 (F): N 128.932 128.932 126.286 2.646 RESID 43 (F): H 9.335 9.335 9.545 -0.210 RESID 44 (T): N 126.670 126.670 122.038 4.632 RESID 44 (T): H 8.685 8.685 8.173 0.512 RESID 45 (Y): N 125.515 125.515 128.157 -2.642 RESID 45 (Y): H 8.176 8.176 8.652 -0.476 RESID 46 (T): N 117.315 117.315 118.437 -1.122 RESID 46 (T): H 8.574 8.574 7.762 0.812 RESID 47 (E): N 111.930 111.930 119.270 -7.340 RESID 47 (E): H 8.338 8.338 7.906 0.432 RESID 49 (S): N 123.107 123.107 117.120 5.987 RESID 49 (S): H 8.611 8.611 8.444 0.167 RESID 52 (A): N 127.376 127.376 129.105 -1.729 RESID 52 (A): H 8.512 8.512 8.232 0.280 RESID 55 (G): N 110.790 110.790 107.124 3.666 RESID 55 (G): H 8.245 8.245 7.803 0.442 RESID 56 (D): N 120.332 120.332 121.118 -0.786 RESID 56 (D): H 7.848 7.848 8.536 -0.688 RESID 57 (Y): N 121.702 121.702 121.447 0.255 RESID 57 (Y): H 8.313 8.313 8.548 -0.235 RESID 58 (N): N 122.198 122.198 117.510 4.688 RESID 58 (N): H 8.360 8.360 7.114 1.246 RESID 59 (K): N 121.010 121.010 119.817 1.193 RESID 59 (K): H 8.276 8.276 8.315 -0.039 RESID 60 (N): N 123.086 123.086 124.144 -1.058 RESID 60 (N): H 8.397 8.397 8.612 -0.215 RESID 61 (Q): N 120.020 120.020 119.390 0.630 RESID 61 (Q): H 8.499 8.499 8.308 0.191 RESID 62 (Y): N 123.137 123.137 124.516 -1.379 RESID 62 (Y): H 8.650 8.650 7.668 0.982 RESID 63 (Y): N 123.929 123.929 127.029 -3.100 RESID 63 (Y): H 8.381 8.381 7.970 0.411 RESID 64 (G): N 106.738 106.738 110.361 -3.623 RESID 64 (G): H 8.704 8.704 8.073 0.631 RESID 65 (I): N 128.892 128.892 125.793 3.099 RESID 65 (I): H 9.140 9.140 8.261 0.879 RESID 66 (T): N 115.392 115.392 120.922 -5.530 RESID 66 (T): H 9.025 9.025 8.717 0.308 RESID 67 (A): N 118.885 118.885 124.417 -5.532 RESID 67 (A): H 9.387 9.387 9.030 0.357 RESID 68 (G): N 103.875 103.875 106.586 -2.711 RESID 68 (G): H 9.016 9.016 8.274 0.742 RESID 70 (A): N 120.214 120.214 118.554 1.660 RESID 70 (A): H 7.875 7.875 7.418 0.457 RESID 71 (Y): N 125.130 125.130 120.095 5.035 RESID 71 (Y): H 9.786 9.786 8.775 1.011 RESID 72 (R): N 131.150 131.150 123.746 7.404 RESID 72 (R): H 8.860 8.860 8.765 0.095 RESID 73 (I): N 129.066 129.066 125.039 4.027 RESID 73 (I): H 8.475 8.475 8.735 -0.260 RESID 77 (A): N 124.611 124.611 118.131 6.480 RESID 77 (A): H 7.817 7.817 7.829 -0.012 RESID 78 (S): N 112.605 112.605 115.499 -2.894 RESID 78 (S): H 8.195 8.195 8.530 -0.335 RESID 79 (I): N 119.871 119.871 125.289 -5.418 RESID 79 (I): H 9.072 9.072 8.030 1.042 RESID 80 (Y): N 119.773 119.773 124.500 -4.727 RESID 80 (Y): H 8.439 8.439 8.003 0.436 RESID 81 (G): N 105.795 105.795 107.865 -2.070 RESID 81 (G): H 8.135 8.135 8.006 0.129 RESID 82 (V): N 111.057 111.057 119.319 -8.262 RESID 82 (V): H 8.553 8.553 8.230 0.323 RESID 83 (V): N 113.157 113.157 124.766 -11.609 RESID 83 (V): H 9.021 9.021 8.008 1.013 RESID 84 (G): N 107.838 107.838 110.850 -3.012 RESID 84 (G): H 8.593 8.593 7.619 0.974 RESID 85 (V): N 122.494 122.494 113.525 8.969 RESID 85 (V): H 8.977 8.977 8.515 0.462 RESID 86 (G): N 113.663 113.663 105.533 8.130 RESID 86 (G): H 8.871 8.871 7.443 1.428 RESID 87 (Y): N 123.276 123.276 120.133 3.143 RESID 87 (Y): H 9.213 9.213 8.644 0.569 RESID 89 (K): N 122.370 122.370 126.465 -4.095 RESID 89 (K): H 8.130 8.130 7.855 0.275 RESID 91 (Q): N 121.297 121.297 119.551 1.746 RESID 91 (Q): H 8.374 8.374 8.704 -0.330 RESID 95 (Y): N 123.254 123.254 122.448 0.806 RESID 95 (Y): H 8.263 8.263 8.528 -0.265 RESID 98 (Y): N 122.383 122.383 120.405 1.978 RESID 98 (Y): H 8.110 8.110 7.799 0.311 RESID 99 (K): N 122.511 122.511 125.979 -3.468 RESID 99 (K): H 8.019 8.019 8.260 -0.241 RESID 102 (T): N 113.735 113.735 110.686 3.049 RESID 102 (T): H 8.167 8.167 7.847 0.320 RESID 103 (S): N 119.198 119.198 118.777 0.421 RESID 103 (S): H 8.381 8.381 8.479 -0.098 RESID 104 (D): N 122.272 122.272 123.782 -1.510 RESID 104 (D): H 8.203 8.203 8.566 -0.363 RESID 105 (Y): N 116.595 116.595 125.954 -9.359 RESID 105 (Y): H 8.636 8.636 8.782 -0.146 RESID 106 (G): N 108.162 108.162 113.627 -5.465 RESID 106 (G): H 9.253 9.253 7.828 1.425 RESID 107 (F): N 121.007 121.007 118.021 2.986 RESID 107 (F): H 8.777 8.777 7.618 1.159 RESID 109 (Y): N 117.796 117.796 123.520 -5.724 RESID 109 (Y): H 8.596 8.596 7.938 0.658 RESID 110 (G): N 105.777 105.777 110.192 -4.415 RESID 110 (G): H 9.008 9.008 7.663 1.345 RESID 111 (A): N 118.846 118.846 119.443 -0.597 RESID 111 (A): H 8.492 8.492 7.619 0.873 RESID 112 (G): N 105.658 105.658 104.935 0.723 RESID 112 (G): H 7.893 7.893 7.140 0.753 RESID 113 (L): N 116.176 116.176 114.797 1.379 RESID 113 (L): H 9.009 9.009 7.845 1.164 RESID 114 (Q): N 115.313 115.313 117.141 -1.828 RESID 114 (Q): H 7.930 7.930 8.442 -0.512 RESID 116 (N): N 119.872 119.872 124.950 -5.078 RESID 116 (N): H 9.498 9.498 8.016 1.482 RESID 118 (M): N 109.702 109.702 119.138 -9.436 RESID 118 (M): H 7.330 7.330 8.184 -0.854 RESID 119 (E): N 120.422 120.422 123.207 -2.785 RESID 119 (E): H 9.090 9.090 8.920 0.170 RESID 120 (N): N 111.509 111.509 114.418 -2.909 RESID 120 (N): H 8.385 8.385 8.212 0.173 RESID 121 (V): N 117.347 117.347 115.071 2.276 RESID 121 (V): H 7.551 7.551 7.497 0.054 RESID 122 (A): N 126.585 126.585 121.708 4.877 RESID 122 (A): H 8.209 8.209 7.787 0.422 RESID 123 (L): N 120.129 120.129 124.497 -4.368 RESID 123 (L): H 9.050 9.050 8.010 1.040 RESID 124 (D): N 126.759 126.759 123.813 2.946 RESID 124 (D): H 8.603 8.603 7.938 0.665 RESID 125 (F): N 122.992 122.992 117.557 5.435 RESID 125 (F): H 8.705 8.705 8.071 0.634 RESID 126 (S): N 118.579 118.579 116.479 2.100 RESID 126 (S): H 9.364 9.364 8.489 0.875 RESID 129 (Q): N 128.676 128.676 121.673 7.003 RESID 129 (Q): H 9.398 9.398 8.066 1.332 RESID 131 (R): N 126.760 126.760 121.176 5.584 RESID 131 (R): H 7.826 7.826 8.271 -0.445 RESID 132 (I): N 129.144 129.144 124.418 4.726 RESID 132 (I): H 8.799 8.799 8.235 0.564 RESID 133 (R): N 127.114 127.114 125.933 1.181 RESID 133 (R): H 9.414 9.414 9.084 0.330 RESID 135 (V): N 124.503 124.503 122.254 2.249 RESID 135 (V): H 8.307 8.307 7.408 0.899 RESID 136 (D): N 127.436 127.436 126.860 0.576 RESID 136 (D): H 8.001 8.001 8.077 -0.076 RESID 137 (V): N 123.910 123.910 125.035 -1.125 RESID 137 (V): H 8.756 8.756 8.842 -0.086 RESID 138 (G): N 116.455 116.455 112.812 3.643 RESID 138 (G): H 8.349 8.349 9.181 -0.832 RESID 139 (T): N 124.794 124.794 122.496 2.298 RESID 139 (T): H 8.727 8.727 7.373 1.354 RESID 141 (I): N 124.275 124.275 115.231 9.044 RESID 141 (I): H 9.099 9.099 8.077 1.022 RESID 142 (A): N 127.355 127.355 123.401 3.954 RESID 142 (A): H 8.499 8.499 7.637 0.862 RESID 143 (G): N 108.725 108.725 107.922 0.803 RESID 143 (G): H 9.570 9.570 7.720 1.850 RESID 144 (V): N 114.300 114.300 115.056 -0.756 RESID 144 (V): H 8.868 8.868 8.284 0.584 RESID 145 (G): N 107.482 107.482 105.846 1.636 RESID 145 (G): H 8.718 8.718 7.335 1.383 RESID 146 (Y): N 121.832 121.832 120.160 1.672 RESID 146 (Y): H 8.411 8.411 9.063 -0.652 RESID 147 (R): N 130.069 130.069 123.259 6.810 RESID 147 (R): H 7.621 7.621 8.529 -0.908 N HA C CA CB H RESID 4 (T): -2.480 ----- ----- ----- ----- 0.567 RESID 5 (V): 1.896 ----- ----- ----- ----- 0.099 RESID 6 (T): -6.167 ----- ----- ----- ----- 1.037 RESID 7 (G): -4.726 ----- ----- ----- ----- 0.823 RESID 8 (G): -0.627 ----- ----- ----- ----- 1.289 RESID 9 (Y): 4.016 ----- ----- ----- ----- 0.698 RESID 11 (Q): 0.164 ----- ----- ----- ----- -0.200 RESID 12 (S): 5.559 ----- ----- ----- ----- 0.764 RESID 13 (D): 2.377 ----- ----- ----- ----- 1.098 RESID 14 (A): 3.795 ----- ----- ----- ----- 0.192 RESID 15 (Q): ----- ----- ----- ----- ----- 0.028 RESID 16 (G): -1.481 ----- ----- ----- ----- -0.143 RESID 17 (Q): -0.988 ----- ----- ----- ----- 0.400 RESID 18 (M): 0.904 ----- ----- ----- ----- 0.280 RESID 19 (N): -0.832 ----- ----- ----- ----- -0.363 RESID 20 (K): -0.110 ----- ----- ----- ----- 0.294 RESID 21 (M): 2.776 ----- ----- ----- ----- 0.805 RESID 22 (G): 4.060 ----- ----- ----- ----- 0.514 RESID 23 (G): -1.604 ----- ----- ----- ----- 0.374 RESID 24 (F): 4.193 ----- ----- ----- ----- 0.988 RESID 25 (N): -1.504 ----- ----- ----- ----- -0.057 RESID 26 (L): 0.761 ----- ----- ----- ----- 0.084 RESID 27 (K): -1.586 ----- ----- ----- ----- 0.892 RESID 28 (Y): -0.782 ----- ----- ----- ----- -0.418 RESID 29 (R): 6.471 ----- ----- ----- ----- 0.553 RESID 30 (Y): 3.215 ----- ----- ----- ----- -0.112 RESID 31 (E): 5.783 ----- ----- ----- ----- -0.605 RESID 32 (E): -3.174 ----- ----- ----- ----- 0.337 RESID 33 (D): -4.600 ----- ----- ----- ----- -0.303 RESID 35 (S): -1.093 ----- ----- ----- ----- -0.500 RESID 37 (L): 1.503 ----- ----- ----- ----- 0.121 RESID 38 (G): 2.318 ----- ----- ----- ----- 1.158 RESID 39 (V): 3.847 ----- ----- ----- ----- -0.333 RESID 40 (I): 3.157 ----- ----- ----- ----- 0.381 RESID 41 (G): -1.735 ----- ----- ----- ----- 0.104 RESID 42 (S): -0.650 ----- ----- ----- ----- 0.386 RESID 43 (F): 2.646 ----- ----- ----- ----- -0.210 RESID 44 (T): 4.632 ----- ----- ----- ----- 0.512 RESID 45 (Y): -2.642 ----- ----- ----- ----- -0.476 RESID 46 (T): -1.122 ----- ----- ----- ----- 0.812 RESID 47 (E): -7.340 ----- ----- ----- ----- 0.432 RESID 49 (S): 5.987 ----- ----- ----- ----- 0.167 RESID 52 (A): -1.729 ----- ----- ----- ----- 0.280 RESID 55 (G): 3.666 ----- ----- ----- ----- 0.442 RESID 56 (D): -0.786 ----- ----- ----- ----- -0.688 RESID 57 (Y): 0.255 ----- ----- ----- ----- -0.235 RESID 58 (N): 4.688 ----- ----- ----- ----- 1.246 RESID 59 (K): 1.193 ----- ----- ----- ----- -0.039 RESID 60 (N): -1.058 ----- ----- ----- ----- -0.215 RESID 61 (Q): 0.630 ----- ----- ----- ----- 0.191 RESID 62 (Y): -1.379 ----- ----- ----- ----- 0.982 RESID 63 (Y): -3.100 ----- ----- ----- ----- 0.411 RESID 64 (G): -3.623 ----- ----- ----- ----- 0.631 RESID 65 (I): 3.099 ----- ----- ----- ----- 0.879 RESID 66 (T): -5.530 ----- ----- ----- ----- 0.308 RESID 67 (A): -5.532 ----- ----- ----- ----- 0.357 RESID 68 (G): -2.711 ----- ----- ----- ----- 0.742 RESID 70 (A): 1.660 ----- ----- ----- ----- 0.457 RESID 71 (Y): 5.035 ----- ----- ----- ----- 1.011 RESID 72 (R): 7.404 ----- ----- ----- ----- 0.095 RESID 73 (I): 4.027 ----- ----- ----- ----- -0.260 RESID 77 (A): 6.480 ----- ----- ----- ----- -0.012 RESID 78 (S): -2.894 ----- ----- ----- ----- -0.335 RESID 79 (I): -5.418 ----- ----- ----- ----- 1.042 RESID 80 (Y): -4.727 ----- ----- ----- ----- 0.436 RESID 81 (G): -2.070 ----- ----- ----- ----- 0.129 RESID 82 (V): -8.262 ----- ----- ----- ----- 0.323 RESID 83 (V): -11.609 ----- ----- ----- ----- 1.013 RESID 84 (G): -3.012 ----- ----- ----- ----- 0.974 RESID 85 (V): 8.969 ----- ----- ----- ----- 0.462 RESID 86 (G): 8.130 ----- ----- ----- ----- 1.428 RESID 87 (Y): 3.143 ----- ----- ----- ----- 0.569 RESID 89 (K): -4.095 ----- ----- ----- ----- 0.275 RESID 91 (Q): 1.746 ----- ----- ----- ----- -0.330 RESID 95 (Y): 0.806 ----- ----- ----- ----- -0.265 RESID 98 (Y): 1.978 ----- ----- ----- ----- 0.311 RESID 99 (K): -3.468 ----- ----- ----- ----- -0.241 RESID 102 (T): 3.049 ----- ----- ----- ----- 0.320 RESID 103 (S): 0.421 ----- ----- ----- ----- -0.098 RESID 104 (D): -1.510 ----- ----- ----- ----- -0.363 RESID 105 (Y): -9.359 ----- ----- ----- ----- -0.146 RESID 106 (G): -5.465 ----- ----- ----- ----- 1.425 RESID 107 (F): 2.986 ----- ----- ----- ----- 1.159 RESID 109 (Y): -5.724 ----- ----- ----- ----- 0.658 RESID 110 (G): -4.415 ----- ----- ----- ----- 1.345 RESID 111 (A): -0.597 ----- ----- ----- ----- 0.873 RESID 112 (G): 0.723 ----- ----- ----- ----- 0.753 RESID 113 (L): 1.379 ----- ----- ----- ----- 1.164 RESID 114 (Q): -1.828 ----- ----- ----- ----- -0.512 RESID 116 (N): -5.078 ----- ----- ----- ----- 1.482 RESID 118 (M): -9.436 ----- ----- ----- ----- -0.854 RESID 119 (E): -2.785 ----- ----- ----- ----- 0.170 RESID 120 (N): -2.909 ----- ----- ----- ----- 0.173 RESID 121 (V): 2.276 ----- ----- ----- ----- 0.054 RESID 122 (A): 4.877 ----- ----- ----- ----- 0.422 RESID 123 (L): -4.368 ----- ----- ----- ----- 1.040 RESID 124 (D): 2.946 ----- ----- ----- ----- 0.665 RESID 125 (F): 5.435 ----- ----- ----- ----- 0.634 RESID 126 (S): 2.100 ----- ----- ----- ----- 0.875 RESID 129 (Q): 7.003 ----- ----- ----- ----- 1.332 RESID 131 (R): 5.584 ----- ----- ----- ----- -0.445 RESID 132 (I): 4.726 ----- ----- ----- ----- 0.564 RESID 133 (R): 1.181 ----- ----- ----- ----- 0.330 RESID 135 (V): 2.249 ----- ----- ----- ----- 0.899 RESID 136 (D): 0.576 ----- ----- ----- ----- -0.076 RESID 137 (V): -1.125 ----- ----- ----- ----- -0.086 RESID 138 (G): 3.643 ----- ----- ----- ----- -0.832 RESID 139 (T): 2.298 ----- ----- ----- ----- 1.354 RESID 141 (I): 9.044 ----- ----- ----- ----- 1.022 RESID 142 (A): 3.954 ----- ----- ----- ----- 0.862 RESID 143 (G): 0.803 ----- ----- ----- ----- 1.850 RESID 144 (V): -0.756 ----- ----- ----- ----- 0.584 RESID 145 (G): 1.636 ----- ----- ----- ----- 1.383 RESID 146 (Y): 1.672 ----- ----- ----- ----- -0.652 RESID 147 (R): 6.810 ----- ----- ----- ----- -0.908 DATA CS_STAT_INFO N RMS: 4.116 ppm Count: 115 Average Difference: -0.378 +/- 4.117 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 116 Average Difference: -0.377 +/- 0.590 ppm