For BMRB entry 17913: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.123 115.123 116.022 -0.899 RESID 2 (T): HA 4.359 4.359 4.451 -0.092 RESID 2 (T): CA 61.918 61.918 62.837 -0.919 RESID 2 (T): CB 70.007 70.007 69.113 0.894 RESID 3 (S): N 117.860 117.860 117.273 0.587 RESID 3 (S): HA 4.393 4.393 4.322 0.071 RESID 3 (S): CA 58.538 58.538 59.667 -1.129 RESID 3 (S): CB 63.865 63.865 63.538 0.327 RESID 4 (Q): N 121.904 121.904 119.927 1.977 RESID 4 (Q): HA 4.287 4.287 4.140 0.147 RESID 4 (Q): CA 55.929 55.929 55.819 0.110 RESID 4 (Q): CB 29.431 29.431 29.046 0.385 RESID 5 (D): N 121.274 121.274 121.157 0.117 RESID 5 (D): HA 4.515 4.515 4.502 0.013 RESID 5 (D): CA 54.622 54.622 53.618 1.004 RESID 5 (D): CB 41.180 41.180 41.216 -0.036 RESID 6 (L): N 121.060 121.060 119.803 1.257 RESID 6 (L): HA 4.256 4.256 3.773 0.483 RESID 6 (L): CA 55.057 55.057 54.502 0.555 RESID 6 (L): CB 42.710 42.710 42.735 -0.025 RESID 7 (F): N 119.312 119.312 116.748 2.564 RESID 7 (F): HA 4.852 4.852 4.693 0.159 RESID 7 (F): CA 56.964 56.964 56.745 0.219 RESID 7 (F): CB 40.497 40.497 40.776 -0.279 RESID 8 (S): N 117.645 117.645 114.740 2.905 RESID 8 (S): HA 5.341 5.341 5.546 -0.205 RESID 8 (S): CA 58.530 58.530 57.536 0.994 RESID 8 (S): CB 64.615 64.615 64.925 -0.310 RESID 9 (Y): N 123.973 123.973 120.850 3.123 RESID 9 (Y): HA 5.071 5.071 4.838 0.233 RESID 9 (Y): CA 56.623 56.623 57.138 -0.515 RESID 9 (Y): CB 42.716 42.716 42.289 0.427 RESID 10 (Q): N 119.777 119.777 121.532 -1.755 RESID 10 (Q): HA 5.449 5.449 5.342 0.107 RESID 10 (Q): CA 53.206 53.206 53.574 -0.368 RESID 10 (Q): CB 32.834 32.834 32.464 0.370 RESID 11 (A): N 128.040 128.040 128.926 -0.886 RESID 11 (A): HA 4.674 4.674 4.466 0.208 RESID 11 (A): CA 52.798 52.798 51.058 1.740 RESID 11 (A): CB 19.060 19.060 19.919 -0.859 RESID 12 (L): N 126.475 126.475 124.557 1.918 RESID 12 (L): HA 3.959 3.959 4.111 -0.152 RESID 12 (L): CA 55.132 55.132 57.508 -2.376 RESID 12 (L): CB 43.791 43.791 42.172 1.619 RESID 13 (Y): N 112.484 112.484 109.746 2.738 RESID 13 (Y): HA 4.753 4.753 4.829 -0.076 RESID 13 (Y): CA 53.592 53.592 54.848 -1.256 RESID 13 (Y): CB 42.569 42.569 40.350 2.219 RESID 14 (S): N 113.568 113.568 115.017 -1.449 RESID 14 (S): HA 4.397 4.397 4.569 -0.172 RESID 14 (S): CA 58.401 58.401 58.090 0.312 RESID 14 (S): CB 64.028 64.028 64.504 -0.476 RESID 15 (Y): N 122.458 122.458 123.395 -0.937 RESID 15 (Y): HA 4.694 4.694 4.698 -0.004 RESID 15 (Y): CA 59.127 59.127 57.505 1.622 RESID 15 (Y): CB 42.084 42.084 41.820 0.264 RESID 16 (I): N 129.002 129.002 128.089 0.913 RESID 16 (I): HA 4.333 4.333 4.283 0.050 RESID 16 (I): CA 56.360 56.360 56.266 0.095 RESID 16 (I): CB 37.998 37.998 37.746 0.252 RESID 17 (P): HA 4.375 4.375 4.367 0.008 RESID 17 (P): CA 63.614 63.614 62.958 0.656 RESID 17 (P): CB 34.016 34.016 31.892 2.124 RESID 18 (Q): N 120.610 120.610 122.346 -1.736 RESID 18 (Q): HA 4.326 4.326 4.207 0.119 RESID 18 (Q): CA 54.774 54.774 56.285 -1.511 RESID 18 (Q): CB 30.867 30.867 30.045 0.822 RESID 19 (N): N 114.130 114.130 119.198 -5.068 RESID 19 (N): HA 4.877 4.877 4.976 -0.099 RESID 19 (N): CA 52.046 52.046 52.376 -0.330 RESID 19 (N): CB 44.116 44.116 41.077 3.039 RESID 20 (D): N 119.849 119.849 120.177 -0.328 RESID 20 (D): HA 4.409 4.409 4.491 -0.082 RESID 20 (D): CA 56.761 56.761 56.089 0.672 RESID 20 (D): CB 40.427 40.427 40.541 -0.115 RESID 21 (D): N 116.249 116.249 117.723 -1.474 RESID 21 (D): HA 4.716 4.716 4.646 0.070 RESID 21 (D): CA 52.903 52.903 54.769 -1.865 RESID 21 (D): CB 39.519 39.519 41.428 -1.909 RESID 22 (E): N 119.836 119.836 119.404 0.432 RESID 22 (E): HA 5.306 5.306 5.014 0.292 RESID 22 (E): CA 54.842 54.842 55.924 -1.082 RESID 22 (E): CB 31.813 31.813 31.163 0.650 RESID 23 (L): N 124.087 124.087 121.037 3.050 RESID 23 (L): HA 4.351 4.351 4.530 -0.179 RESID 23 (L): CA 53.197 53.197 53.091 0.106 RESID 23 (L): CB 45.612 45.612 44.543 1.069 RESID 24 (E): N 122.201 122.201 124.617 -2.416 RESID 24 (E): HA 4.564 4.564 4.386 0.178 RESID 24 (E): CA 56.198 56.198 56.469 -0.272 RESID 24 (E): CB 29.835 29.835 30.014 -0.179 RESID 25 (L): N 125.205 125.205 127.469 -2.264 RESID 25 (L): HA 4.611 4.611 4.639 -0.028 RESID 25 (L): CA 53.546 53.546 53.041 0.505 RESID 25 (L): CB 45.114 45.114 44.359 0.755 RESID 26 (R): N 124.847 124.847 124.798 0.049 RESID 26 (R): HA 4.725 4.725 4.620 0.105 RESID 26 (R): CA 54.196 54.196 53.300 0.896 RESID 26 (R): CB 32.565 32.565 33.090 -0.525 RESID 27 (D): N 121.325 121.325 121.696 -0.371 RESID 27 (D): HA 3.429 3.429 4.367 -0.938 RESID 27 (D): CA 56.050 56.050 55.884 0.166 RESID 27 (D): CB 40.214 40.214 40.255 -0.041 RESID 28 (G): N 113.421 113.421 112.060 1.361 RESID 28 (G): CA 44.889 44.889 45.155 -0.266 RESID 29 (D): N 122.317 122.317 119.980 2.337 RESID 29 (D): HA 4.456 4.456 4.766 -0.310 RESID 29 (D): CA 55.528 55.528 52.949 2.579 RESID 29 (D): CB 41.558 41.558 43.063 -1.506 RESID 30 (I): N 121.394 121.394 122.454 -1.060 RESID 30 (I): HA 5.001 5.001 5.399 -0.398 RESID 30 (I): CA 59.890 59.890 59.999 -0.109 RESID 30 (I): CB 38.220 38.220 39.934 -1.714 RESID 31 (V): N 124.770 124.770 125.931 -1.161 RESID 31 (V): HA 4.874 4.874 5.025 -0.151 RESID 31 (V): CA 58.941 58.941 59.615 -0.674 RESID 31 (V): CB 35.084 35.084 36.761 -1.677 RESID 32 (D): N 124.983 124.983 129.074 -4.091 RESID 32 (D): HA 5.369 5.369 5.142 0.227 RESID 32 (D): CA 54.018 54.018 53.466 0.552 RESID 32 (D): CB 42.325 42.325 44.665 -2.340 RESID 33 (V): N 127.010 127.010 123.546 3.464 RESID 33 (V): HA 4.155 4.155 4.812 -0.657 RESID 33 (V): CA 64.228 64.228 61.382 2.846 RESID 33 (V): CB 33.262 33.262 32.200 1.062 RESID 34 (M): N 126.236 126.236 126.419 -0.183 RESID 34 (M): HA 4.646 4.646 4.426 0.220 RESID 34 (M): CA 56.039 56.039 56.595 -0.556 RESID 34 (M): CB 35.364 35.364 33.073 2.291 RESID 35 (E): N 118.007 118.007 117.701 0.306 RESID 35 (E): HA 4.474 4.474 4.503 -0.029 RESID 35 (E): CA 55.556 55.556 55.633 -0.077 RESID 35 (E): CB 33.470 33.470 33.054 0.416 RESID 36 (K): N 124.151 124.151 125.966 -1.815 RESID 36 (K): HA 4.361 4.361 4.811 -0.450 RESID 36 (K): CA 55.577 55.577 55.749 -0.172 RESID 36 (K): CB 32.981 32.981 32.943 0.038 RESID 37 (C): N 122.385 122.385 124.282 -1.897 RESID 37 (C): HA 4.592 4.592 4.518 0.074 RESID 37 (C): CA 58.377 58.377 57.409 0.968 RESID 37 (C): CB 29.217 29.217 28.755 0.462 RESID 38 (D): N 123.591 123.591 125.276 -1.685 RESID 38 (D): HA 4.355 4.355 4.352 0.003 RESID 38 (D): CA 56.755 56.755 56.844 -0.089 RESID 38 (D): CB 40.300 40.300 40.541 -0.241 RESID 39 (D): N 117.190 117.190 117.416 -0.226 RESID 39 (D): HA 4.472 4.472 4.331 0.141 RESID 39 (D): CA 53.216 53.216 53.783 -0.567 RESID 39 (D): CB 40.130 40.130 40.824 -0.694 RESID 40 (G): N 105.575 105.575 105.837 -0.262 RESID 40 (G): CA 44.975 44.975 44.710 0.265 RESID 41 (W): N 123.669 123.669 118.404 5.265 RESID 41 (W): HA 4.057 4.057 4.456 -0.399 RESID 41 (W): CA 58.452 58.452 53.858 4.594 RESID 41 (W): CB 27.230 27.230 30.620 -3.390 RESID 42 (F): N 120.474 120.474 115.577 4.897 RESID 42 (F): HA 5.342 5.342 5.383 -0.041 RESID 42 (F): CA 51.448 51.448 55.444 -3.996 RESID 42 (F): CB 40.630 40.630 41.831 -1.201 RESID 43 (V): N 121.847 121.847 118.880 2.967 RESID 43 (V): HA 4.623 4.623 4.217 0.406 RESID 43 (V): CA 61.175 61.175 61.649 -0.474 RESID 43 (V): CB 34.518 34.518 32.487 2.031 RESID 44 (G): N 113.784 113.784 109.964 3.820 RESID 44 (G): CA 46.888 46.888 44.982 1.906 RESID 45 (T): N 112.652 112.652 117.958 -5.306 RESID 45 (T): HA 5.506 5.506 5.325 0.181 RESID 45 (T): CA 60.396 60.396 61.768 -1.372 RESID 45 (T): CB 71.151 71.151 70.946 0.205 RESID 46 (S): N 119.945 119.945 120.632 -0.687 RESID 46 (S): HA 4.496 4.496 4.822 -0.326 RESID 46 (S): CA 57.007 57.007 57.115 -0.108 RESID 46 (S): CB 63.816 63.816 64.521 -0.705 RESID 47 (R): N 128.825 128.825 127.143 1.682 RESID 47 (R): HA 4.217 4.217 4.222 -0.005 RESID 47 (R): CA 59.482 59.482 57.505 1.977 RESID 47 (R): CB 29.995 29.995 29.832 0.163 RESID 48 (R): N 118.813 118.813 119.624 -0.811 RESID 48 (R): HA 4.216 4.216 4.223 -0.007 RESID 48 (R): CA 59.206 59.206 59.378 -0.172 RESID 48 (R): CB 30.978 30.978 30.191 0.787 RESID 49 (T): N 105.015 105.015 111.274 -6.259 RESID 49 (T): HA 4.320 4.320 4.345 -0.025 RESID 49 (T): CA 61.456 61.456 60.921 0.535 RESID 49 (T): CB 70.527 70.527 68.434 2.093 RESID 50 (K): N 115.674 115.674 117.528 -1.854 RESID 50 (K): HA 4.045 4.045 4.150 -0.105 RESID 50 (K): CA 57.858 57.858 57.404 0.455 RESID 50 (K): CB 29.040 29.040 29.188 -0.147 RESID 51 (Q): N 118.027 118.027 115.876 2.151 RESID 51 (Q): HA 4.402 4.402 4.519 -0.117 RESID 51 (Q): CA 55.577 55.577 54.629 0.948 RESID 51 (Q): CB 29.802 29.802 30.345 -0.543 RESID 52 (F): N 122.149 122.149 119.597 2.552 RESID 52 (F): HA 5.577 5.577 5.764 -0.187 RESID 52 (F): CA 55.515 55.515 55.547 -0.032 RESID 52 (F): CB 42.919 42.919 41.289 1.630 RESID 53 (G): N 113.270 113.270 113.240 0.030 RESID 53 (G): CA 45.554 45.554 44.045 1.509 RESID 54 (T): N 113.615 113.615 116.971 -3.356 RESID 54 (T): HA 6.034 6.034 5.176 0.858 RESID 54 (T): CA 57.841 57.841 60.685 -2.845 RESID 54 (T): CB 71.605 71.605 70.141 1.464 RESID 55 (F): N 123.708 123.708 121.639 2.069 RESID 55 (F): HA 4.850 4.850 4.771 0.079 RESID 55 (F): CA 55.052 55.052 55.636 -0.584 RESID 55 (F): CB 37.218 37.218 38.211 -0.993 RESID 56 (P): HA 2.269 2.269 4.392 -2.123 RESID 56 (P): CA 61.844 61.844 63.744 -1.900 RESID 56 (P): CB 31.045 31.045 31.516 -0.471 RESID 57 (G): N 112.583 112.583 110.250 2.333 RESID 57 (G): CA 44.596 44.596 45.237 -0.641 RESID 58 (N): N 112.820 112.820 116.606 -3.786 RESID 58 (N): HA 4.623 4.623 4.669 -0.046 RESID 58 (N): CA 52.873 52.873 51.891 0.982 RESID 58 (N): CB 35.033 35.033 38.330 -3.297 RESID 59 (Y): N 119.700 119.700 119.174 0.526 RESID 59 (Y): HA 4.656 4.656 4.576 0.080 RESID 59 (Y): CA 58.197 58.197 58.101 0.096 RESID 59 (Y): CB 37.501 37.501 40.164 -2.663 RESID 60 (V): N 108.984 108.984 117.812 -8.828 RESID 60 (V): HA 5.454 5.454 4.107 1.347 RESID 60 (V): CA 58.191 58.191 59.769 -1.577 RESID 60 (V): CB 36.682 36.682 34.676 2.006 RESID 61 (K): N 118.836 118.836 123.167 -4.331 RESID 61 (K): HA 5.247 5.247 5.065 0.182 RESID 61 (K): CA 52.652 52.652 52.999 -0.347 RESID 61 (K): CB 34.744 34.744 33.050 1.694 RESID 62 (P): HA 3.516 3.516 4.034 -0.518 RESID 62 (P): CA 62.930 62.930 62.986 -0.056 RESID 62 (P): CB 31.833 31.833 31.973 -0.140 RESID 63 (L): N 122.539 122.539 123.180 -0.641 RESID 63 (L): HA 4.194 4.194 4.052 0.142 RESID 63 (L): CA 54.689 54.689 55.671 -0.982 RESID 63 (L): CB 42.768 42.768 41.377 1.391 N HA C CA CB H RESID 3 (S): 0.587 0.071 ----- -1.129 0.327 ----- RESID 4 (Q): 1.977 0.147 ----- 0.110 0.385 ----- RESID 5 (D): 0.117 0.013 ----- 1.004 -0.036 ----- RESID 6 (L): 1.257 0.483 ----- 0.555 -0.025 ----- RESID 7 (F): 2.564 0.159 ----- 0.219 -0.279 ----- RESID 8 (S): 2.905 -0.205 ----- 0.994 -0.310 ----- RESID 9 (Y): 3.123 0.233 ----- -0.515 0.427 ----- RESID 10 (Q): -1.755 0.107 ----- -0.368 0.370 ----- RESID 11 (A): -0.886 0.208 ----- 1.740 -0.859 ----- RESID 12 (L): 1.918 -0.152 ----- -2.376 1.619 ----- RESID 13 (Y): 2.738 -0.076 ----- -1.256 2.219 ----- RESID 14 (S): -1.449 -0.172 ----- 0.312 -0.476 ----- RESID 15 (Y): -0.937 -0.004 ----- 1.622 0.264 ----- RESID 16 (I): 0.913 0.050 ----- 0.095 0.252 ----- RESID 17 (P): ----- 0.008 ----- 0.656 2.124 ----- RESID 18 (Q): -1.736 0.119 ----- -1.511 0.822 ----- RESID 19 (N): -5.068 -0.099 ----- -0.330 3.039 ----- RESID 20 (D): -0.328 -0.082 ----- 0.672 -0.115 ----- RESID 21 (D): -1.474 0.070 ----- -1.865 -1.909 ----- RESID 22 (E): 0.432 0.292 ----- -1.082 0.650 ----- RESID 23 (L): 3.050 -0.179 ----- 0.106 1.069 ----- RESID 24 (E): -2.416 0.178 ----- -0.272 -0.179 ----- RESID 25 (L): -2.264 -0.028 ----- 0.505 0.755 ----- RESID 26 (R): 0.049 0.105 ----- 0.896 -0.525 ----- RESID 27 (D): -0.371 -0.938 ----- 0.166 -0.041 ----- RESID 28 (G): 1.361 ----- ----- -0.266 ----- ----- RESID 29 (D): 2.337 -0.310 ----- 2.579 -1.506 ----- RESID 30 (I): -1.060 -0.398 ----- -0.109 -1.714 ----- RESID 31 (V): -1.161 -0.151 ----- -0.674 -1.677 ----- RESID 32 (D): -4.091 0.227 ----- 0.552 -2.340 ----- RESID 33 (V): 3.464 -0.657 ----- 2.846 1.062 ----- RESID 34 (M): -0.183 0.220 ----- -0.556 2.291 ----- RESID 35 (E): 0.306 -0.029 ----- -0.077 0.416 ----- RESID 36 (K): -1.815 -0.450 ----- -0.172 0.038 ----- RESID 37 (C): -1.897 0.074 ----- 0.968 0.462 ----- RESID 38 (D): -1.685 0.003 ----- -0.089 -0.241 ----- RESID 39 (D): -0.226 0.141 ----- -0.567 -0.694 ----- RESID 40 (G): -0.262 ----- ----- 0.265 ----- ----- RESID 41 (W): 5.265 -0.399 ----- 4.594 -3.390 ----- RESID 42 (F): 4.897 -0.041 ----- -3.996 -1.201 ----- RESID 43 (V): 2.967 0.406 ----- -0.474 2.031 ----- RESID 44 (G): 3.820 ----- ----- 1.906 ----- ----- RESID 45 (T): -5.306 0.181 ----- -1.372 0.205 ----- RESID 46 (S): -0.687 -0.326 ----- -0.108 -0.705 ----- RESID 47 (R): 1.682 -0.005 ----- 1.977 0.163 ----- RESID 48 (R): -0.811 -0.007 ----- -0.172 0.787 ----- RESID 49 (T): -6.259 -0.025 ----- 0.535 2.093 ----- RESID 50 (K): -1.854 -0.105 ----- 0.455 -0.147 ----- RESID 51 (Q): 2.151 -0.117 ----- 0.948 -0.543 ----- RESID 52 (F): 2.552 -0.187 ----- -0.032 1.630 ----- RESID 53 (G): 0.030 ----- ----- 1.509 ----- ----- RESID 54 (T): -3.356 0.858 ----- -2.845 1.464 ----- RESID 55 (F): 2.069 0.079 ----- -0.584 -0.993 ----- RESID 56 (P): ----- -2.123 ----- -1.900 -0.471 ----- RESID 57 (G): 2.333 ----- ----- -0.641 ----- ----- RESID 58 (N): -3.786 -0.046 ----- 0.982 -3.297 ----- RESID 59 (Y): 0.526 0.080 ----- 0.096 -2.663 ----- RESID 60 (V): -8.828 1.347 ----- -1.577 2.006 ----- RESID 61 (K): -4.331 0.182 ----- -0.347 1.694 ----- RESID 62 (P): ----- -0.518 ----- -0.056 -0.140 ----- RESID 63 (L): -0.641 0.142 ----- -0.982 1.391 ----- DATA CS_STAT_INFO N RMS: 2.743 ppm Count: 59 Average Difference: 0.177 +/- 2.761 ppm DATA CS_STAT_INFO HA RMS: 0.475 ppm Count: 62 Average Difference: 0.036 +/- 0.478 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 62 Average Difference: -0.010 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 1.372 ppm Count: 57 Average Difference: -0.114 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.123 115.123 115.959 -0.836 RESID 2 (T): HA 4.359 4.359 4.762 -0.403 RESID 2 (T): CA 61.918 61.918 61.765 0.153 RESID 2 (T): CB 70.007 70.007 69.341 0.666 RESID 3 (S): N 117.860 117.860 118.017 -0.157 RESID 3 (S): HA 4.393 4.393 4.406 -0.013 RESID 3 (S): CA 58.538 58.538 59.570 -1.032 RESID 3 (S): CB 63.865 63.865 63.172 0.693 RESID 4 (Q): N 121.904 121.904 120.163 1.741 RESID 4 (Q): HA 4.287 4.287 4.553 -0.266 RESID 4 (Q): CA 55.929 55.929 54.621 1.308 RESID 4 (Q): CB 29.431 29.431 31.030 -1.599 RESID 5 (D): N 121.274 121.274 122.987 -1.713 RESID 5 (D): HA 4.515 4.515 4.790 -0.275 RESID 5 (D): CA 54.622 54.622 53.821 0.801 RESID 5 (D): CB 41.180 41.180 41.854 -0.674 RESID 6 (L): N 121.060 121.060 122.437 -1.377 RESID 6 (L): HA 4.256 4.256 4.099 0.157 RESID 6 (L): CA 55.057 55.057 54.273 0.784 RESID 6 (L): CB 42.710 42.710 42.905 -0.195 RESID 7 (F): N 119.312 119.312 117.951 1.361 RESID 7 (F): HA 4.852 4.852 4.743 0.109 RESID 7 (F): CA 56.964 56.964 56.291 0.673 RESID 7 (F): CB 40.497 40.497 40.706 -0.209 RESID 8 (S): N 117.645 117.645 115.367 2.278 RESID 8 (S): HA 5.341 5.341 5.388 -0.047 RESID 8 (S): CA 58.530 58.530 57.457 1.073 RESID 8 (S): CB 64.615 64.615 65.610 -0.995 RESID 9 (Y): N 123.973 123.973 120.749 3.224 RESID 9 (Y): HA 5.071 5.071 4.819 0.252 RESID 9 (Y): CA 56.623 56.623 57.147 -0.524 RESID 9 (Y): CB 42.716 42.716 42.333 0.383 RESID 10 (Q): N 119.777 119.777 121.381 -1.604 RESID 10 (Q): HA 5.449 5.449 5.313 0.136 RESID 10 (Q): CA 53.206 53.206 53.615 -0.409 RESID 10 (Q): CB 32.834 32.834 32.436 0.398 RESID 11 (A): N 128.040 128.040 128.958 -0.918 RESID 11 (A): HA 4.674 4.674 4.402 0.272 RESID 11 (A): CA 52.798 52.798 50.993 1.805 RESID 11 (A): CB 19.060 19.060 19.931 -0.871 RESID 12 (L): N 126.475 126.475 124.167 2.308 RESID 12 (L): HA 3.959 3.959 4.141 -0.182 RESID 12 (L): CA 55.132 55.132 57.166 -2.034 RESID 12 (L): CB 43.791 43.791 41.996 1.794 RESID 13 (Y): N 112.484 112.484 112.022 0.462 RESID 13 (Y): HA 4.753 4.753 4.825 -0.072 RESID 13 (Y): CA 53.592 53.592 54.766 -1.174 RESID 13 (Y): CB 42.569 42.569 40.493 2.076 RESID 14 (S): N 113.568 113.568 115.950 -2.382 RESID 14 (S): HA 4.397 4.397 4.490 -0.093 RESID 14 (S): CA 58.401 58.401 58.418 -0.017 RESID 14 (S): CB 64.028 64.028 64.013 0.015 RESID 15 (Y): N 122.458 122.458 125.210 -2.752 RESID 15 (Y): HA 4.694 4.694 4.741 -0.047 RESID 15 (Y): CA 59.127 59.127 57.433 1.694 RESID 15 (Y): CB 42.084 42.084 41.874 0.210 RESID 16 (I): N 129.002 129.002 128.529 0.473 RESID 16 (I): HA 4.333 4.333 4.386 -0.053 RESID 16 (I): CA 56.360 56.360 56.258 0.102 RESID 16 (I): CB 37.998 37.998 37.259 0.739 RESID 17 (P): HA 4.375 4.375 4.371 0.004 RESID 17 (P): CA 63.614 63.614 63.231 0.383 RESID 17 (P): CB 34.016 34.016 32.008 2.009 RESID 18 (Q): N 120.610 120.610 122.895 -2.285 RESID 18 (Q): HA 4.326 4.326 4.180 0.146 RESID 18 (Q): CA 54.774 54.774 56.996 -2.222 RESID 18 (Q): CB 30.867 30.867 29.375 1.492 RESID 19 (N): N 114.130 114.130 118.033 -3.903 RESID 19 (N): HA 4.877 4.877 4.952 -0.075 RESID 19 (N): CA 52.046 52.046 52.444 -0.398 RESID 19 (N): CB 44.116 44.116 40.630 3.486 RESID 20 (D): N 119.849 119.849 119.497 0.352 RESID 20 (D): HA 4.409 4.409 4.484 -0.075 RESID 20 (D): CA 56.761 56.761 55.748 1.014 RESID 20 (D): CB 40.427 40.427 40.787 -0.360 RESID 21 (D): N 116.249 116.249 117.161 -0.912 RESID 21 (D): HA 4.716 4.716 4.511 0.205 RESID 21 (D): CA 52.903 52.903 55.173 -2.270 RESID 21 (D): CB 39.519 39.519 41.007 -1.488 RESID 22 (E): N 119.836 119.836 118.075 1.761 RESID 22 (E): HA 5.306 5.306 4.930 0.376 RESID 22 (E): CA 54.842 54.842 55.340 -0.498 RESID 22 (E): CB 31.813 31.813 31.257 0.556 RESID 23 (L): N 124.087 124.087 120.879 3.208 RESID 23 (L): HA 4.351 4.351 4.530 -0.179 RESID 23 (L): CA 53.197 53.197 53.540 -0.343 RESID 23 (L): CB 45.612 45.612 44.489 1.123 RESID 24 (E): N 122.201 122.201 124.402 -2.201 RESID 24 (E): HA 4.564 4.564 4.242 0.322 RESID 24 (E): CA 56.198 56.198 56.463 -0.265 RESID 24 (E): CB 29.835 29.835 29.920 -0.085 RESID 25 (L): N 125.205 125.205 126.953 -1.748 RESID 25 (L): HA 4.611 4.611 4.583 0.028 RESID 25 (L): CA 53.546 53.546 53.225 0.321 RESID 25 (L): CB 45.114 45.114 43.719 1.395 RESID 26 (R): N 124.847 124.847 124.812 0.035 RESID 26 (R): HA 4.725 4.725 4.697 0.028 RESID 26 (R): CA 54.196 54.196 53.428 0.767 RESID 26 (R): CB 32.565 32.565 33.490 -0.925 RESID 27 (D): N 121.325 121.325 119.609 1.716 RESID 27 (D): HA 3.429 3.429 4.346 -0.917 RESID 27 (D): CA 56.050 56.050 55.179 0.871 RESID 27 (D): CB 40.214 40.214 40.545 -0.331 RESID 28 (G): N 113.421 113.421 110.313 3.108 RESID 28 (G): CA 44.889 44.889 45.488 -0.599 RESID 29 (D): N 122.317 122.317 120.420 1.897 RESID 29 (D): HA 4.456 4.456 4.759 -0.303 RESID 29 (D): CA 55.528 55.528 53.647 1.881 RESID 29 (D): CB 41.558 41.558 43.003 -1.445 RESID 30 (I): N 121.394 121.394 123.872 -2.478 RESID 30 (I): HA 5.001 5.001 5.266 -0.265 RESID 30 (I): CA 59.890 59.890 60.055 -0.165 RESID 30 (I): CB 38.220 38.220 39.400 -1.180 RESID 31 (V): N 124.770 124.770 128.330 -3.560 RESID 31 (V): HA 4.874 4.874 4.691 0.183 RESID 31 (V): CA 58.941 58.941 60.214 -1.273 RESID 31 (V): CB 35.084 35.084 35.854 -0.770 RESID 32 (D): N 124.983 124.983 129.561 -4.578 RESID 32 (D): HA 5.369 5.369 5.003 0.366 RESID 32 (D): CA 54.018 54.018 53.757 0.262 RESID 32 (D): CB 42.325 42.325 44.540 -2.215 RESID 33 (V): N 127.010 127.010 125.029 1.981 RESID 33 (V): HA 4.155 4.155 5.075 -0.920 RESID 33 (V): CA 64.228 64.228 61.618 2.610 RESID 33 (V): CB 33.262 33.262 32.074 1.188 RESID 34 (M): N 126.236 126.236 126.888 -0.652 RESID 34 (M): HA 4.646 4.646 4.477 0.169 RESID 34 (M): CA 56.039 56.039 56.661 -0.622 RESID 34 (M): CB 35.364 35.364 32.769 2.595 RESID 35 (E): N 118.007 118.007 117.611 0.396 RESID 35 (E): HA 4.474 4.474 4.588 -0.114 RESID 35 (E): CA 55.556 55.556 55.521 0.035 RESID 35 (E): CB 33.470 33.470 33.319 0.151 RESID 36 (K): N 124.151 124.151 124.867 -0.716 RESID 36 (K): HA 4.361 4.361 4.985 -0.624 RESID 36 (K): CA 55.577 55.577 55.719 -0.142 RESID 36 (K): CB 32.981 32.981 33.222 -0.241 RESID 37 (C): N 122.385 122.385 125.483 -3.098 RESID 37 (C): HA 4.592 4.592 4.449 0.143 RESID 37 (C): CA 58.377 58.377 59.093 -0.716 RESID 37 (C): CB 29.217 29.217 29.205 0.012 RESID 38 (D): N 123.591 123.591 126.207 -2.616 RESID 38 (D): HA 4.355 4.355 4.297 0.058 RESID 38 (D): CA 56.755 56.755 56.903 -0.148 RESID 38 (D): CB 40.300 40.300 40.520 -0.220 RESID 39 (D): N 117.190 117.190 118.006 -0.816 RESID 39 (D): HA 4.472 4.472 4.214 0.258 RESID 39 (D): CA 53.216 53.216 54.274 -1.058 RESID 39 (D): CB 40.130 40.130 40.420 -0.290 RESID 40 (G): N 105.575 105.575 104.524 1.051 RESID 40 (G): CA 44.975 44.975 44.057 0.918 RESID 41 (W): N 123.669 123.669 119.360 4.309 RESID 41 (W): HA 4.057 4.057 4.209 -0.152 RESID 41 (W): CA 58.452 58.452 55.328 3.124 RESID 41 (W): CB 27.230 27.230 30.715 -3.485 RESID 42 (F): N 120.474 120.474 114.625 5.849 RESID 42 (F): HA 5.342 5.342 5.413 -0.071 RESID 42 (F): CA 51.448 51.448 55.591 -4.143 RESID 42 (F): CB 40.630 40.630 41.497 -0.867 RESID 43 (V): N 121.847 121.847 119.224 2.623 RESID 43 (V): HA 4.623 4.623 4.173 0.450 RESID 43 (V): CA 61.175 61.175 61.795 -0.620 RESID 43 (V): CB 34.518 34.518 32.432 2.086 RESID 44 (G): N 113.784 113.784 110.739 3.045 RESID 44 (G): CA 46.888 46.888 44.551 2.337 RESID 45 (T): N 112.652 112.652 117.366 -4.714 RESID 45 (T): HA 5.506 5.506 5.244 0.262 RESID 45 (T): CA 60.396 60.396 61.786 -1.391 RESID 45 (T): CB 71.151 71.151 71.171 -0.020 RESID 46 (S): N 119.945 119.945 121.659 -1.714 RESID 46 (S): HA 4.496 4.496 4.882 -0.386 RESID 46 (S): CA 57.007 57.007 56.998 0.009 RESID 46 (S): CB 63.816 63.816 64.340 -0.524 RESID 47 (R): N 128.825 128.825 129.191 -0.366 RESID 47 (R): HA 4.217 4.217 4.327 -0.110 RESID 47 (R): CA 59.482 59.482 57.550 1.932 RESID 47 (R): CB 29.995 29.995 30.458 -0.463 RESID 48 (R): N 118.813 118.813 117.731 1.082 RESID 48 (R): HA 4.216 4.216 4.359 -0.142 RESID 48 (R): CA 59.206 59.206 58.403 0.803 RESID 48 (R): CB 30.978 30.978 31.019 -0.041 RESID 49 (T): N 105.015 105.015 111.318 -6.303 RESID 49 (T): HA 4.320 4.320 4.407 -0.087 RESID 49 (T): CA 61.456 61.456 61.339 0.117 RESID 49 (T): CB 70.527 70.527 69.516 1.011 RESID 50 (K): N 115.674 115.674 119.354 -3.680 RESID 50 (K): HA 4.045 4.045 4.203 -0.158 RESID 50 (K): CA 57.858 57.858 57.776 0.082 RESID 50 (K): CB 29.040 29.040 29.815 -0.775 RESID 51 (Q): N 118.027 118.027 116.083 1.944 RESID 51 (Q): HA 4.402 4.402 4.635 -0.233 RESID 51 (Q): CA 55.577 55.577 53.984 1.593 RESID 51 (Q): CB 29.802 29.802 32.259 -2.457 RESID 52 (F): N 122.149 122.149 120.127 2.022 RESID 52 (F): HA 5.577 5.577 5.654 -0.077 RESID 52 (F): CA 55.515 55.515 56.010 -0.495 RESID 52 (F): CB 42.919 42.919 41.203 1.716 RESID 53 (G): N 113.270 113.270 114.368 -1.098 RESID 53 (G): CA 45.554 45.554 43.912 1.642 RESID 54 (T): N 113.615 113.615 116.912 -3.297 RESID 54 (T): HA 6.034 6.034 5.044 0.990 RESID 54 (T): CA 57.841 57.841 60.758 -2.917 RESID 54 (T): CB 71.605 71.605 70.039 1.566 RESID 55 (F): N 123.708 123.708 121.125 2.583 RESID 55 (F): HA 4.850 4.850 4.856 -0.006 RESID 55 (F): CA 55.052 55.052 55.470 -0.418 RESID 55 (F): CB 37.218 37.218 38.380 -1.163 RESID 56 (P): HA 2.269 2.269 4.395 -2.126 RESID 56 (P): CA 61.844 61.844 63.515 -1.671 RESID 56 (P): CB 31.045 31.045 31.363 -0.318 RESID 57 (G): N 112.583 112.583 109.414 3.169 RESID 57 (G): CA 44.596 44.596 45.381 -0.785 RESID 58 (N): N 112.820 112.820 117.624 -4.804 RESID 58 (N): HA 4.623 4.623 4.755 -0.132 RESID 58 (N): CA 52.873 52.873 53.346 -0.473 RESID 58 (N): CB 35.033 35.033 38.227 -3.194 RESID 59 (Y): N 119.700 119.700 118.354 1.346 RESID 59 (Y): HA 4.656 4.656 4.678 -0.022 RESID 59 (Y): CA 58.197 58.197 57.210 0.987 RESID 59 (Y): CB 37.501 37.501 39.970 -2.469 RESID 60 (V): N 108.984 108.984 119.068 -10.084 RESID 60 (V): HA 5.454 5.454 3.976 1.478 RESID 60 (V): CA 58.191 58.191 60.074 -1.883 RESID 60 (V): CB 36.682 36.682 34.294 2.388 RESID 61 (K): N 118.836 118.836 125.493 -6.657 RESID 61 (K): HA 5.247 5.247 5.024 0.223 RESID 61 (K): CA 52.652 52.652 52.965 -0.313 RESID 61 (K): CB 34.744 34.744 33.679 1.065 RESID 62 (P): HA 3.516 3.516 3.950 -0.434 RESID 62 (P): CA 62.930 62.930 62.886 0.044 RESID 62 (P): CB 31.833 31.833 32.029 -0.195 RESID 63 (L): N 122.539 122.539 124.940 -2.401 RESID 63 (L): HA 4.194 4.194 4.242 -0.048 RESID 63 (L): CA 54.689 54.689 55.155 -0.466 RESID 63 (L): CB 42.768 42.768 41.404 1.364 N HA C CA CB H RESID 3 (S): -0.157 -0.013 ----- -1.032 0.693 ----- RESID 4 (Q): 1.741 -0.266 ----- 1.308 -1.599 ----- RESID 5 (D): -1.713 -0.275 ----- 0.801 -0.674 ----- RESID 6 (L): -1.377 0.157 ----- 0.784 -0.195 ----- RESID 7 (F): 1.361 0.109 ----- 0.673 -0.209 ----- RESID 8 (S): 2.278 -0.047 ----- 1.073 -0.995 ----- RESID 9 (Y): 3.224 0.252 ----- -0.524 0.383 ----- RESID 10 (Q): -1.604 0.136 ----- -0.409 0.398 ----- RESID 11 (A): -0.918 0.272 ----- 1.805 -0.871 ----- RESID 12 (L): 2.308 -0.182 ----- -2.034 1.794 ----- RESID 13 (Y): 0.462 -0.072 ----- -1.174 2.076 ----- RESID 14 (S): -2.382 -0.093 ----- -0.017 0.015 ----- RESID 15 (Y): -2.752 -0.047 ----- 1.694 0.210 ----- RESID 16 (I): 0.473 -0.053 ----- 0.102 0.739 ----- RESID 17 (P): ----- 0.004 ----- 0.383 2.009 ----- RESID 18 (Q): -2.285 0.146 ----- -2.222 1.492 ----- RESID 19 (N): -3.903 -0.075 ----- -0.398 3.486 ----- RESID 20 (D): 0.352 -0.075 ----- 1.014 -0.360 ----- RESID 21 (D): -0.912 0.205 ----- -2.270 -1.488 ----- RESID 22 (E): 1.761 0.376 ----- -0.498 0.556 ----- RESID 23 (L): 3.208 -0.179 ----- -0.343 1.123 ----- RESID 24 (E): -2.201 0.322 ----- -0.265 -0.085 ----- RESID 25 (L): -1.748 0.028 ----- 0.321 1.395 ----- RESID 26 (R): 0.035 0.028 ----- 0.767 -0.925 ----- RESID 27 (D): 1.716 -0.917 ----- 0.871 -0.331 ----- RESID 28 (G): 3.108 ----- ----- -0.599 ----- ----- RESID 29 (D): 1.897 -0.303 ----- 1.881 -1.445 ----- RESID 30 (I): -2.478 -0.265 ----- -0.165 -1.180 ----- RESID 31 (V): -3.560 0.183 ----- -1.273 -0.770 ----- RESID 32 (D): -4.578 0.366 ----- 0.262 -2.215 ----- RESID 33 (V): 1.981 -0.920 ----- 2.610 1.188 ----- RESID 34 (M): -0.652 0.169 ----- -0.622 2.595 ----- RESID 35 (E): 0.396 -0.114 ----- 0.035 0.151 ----- RESID 36 (K): -0.716 -0.624 ----- -0.142 -0.241 ----- RESID 37 (C): -3.098 0.143 ----- -0.716 0.012 ----- RESID 38 (D): -2.616 0.058 ----- -0.148 -0.220 ----- RESID 39 (D): -0.816 0.258 ----- -1.058 -0.290 ----- RESID 40 (G): 1.051 ----- ----- 0.918 ----- ----- RESID 41 (W): 4.309 -0.152 ----- 3.124 -3.485 ----- RESID 42 (F): 5.849 -0.071 ----- -4.143 -0.867 ----- RESID 43 (V): 2.623 0.450 ----- -0.620 2.086 ----- RESID 44 (G): 3.045 ----- ----- 2.337 ----- ----- RESID 45 (T): -4.714 0.262 ----- -1.391 -0.020 ----- RESID 46 (S): -1.714 -0.386 ----- 0.009 -0.524 ----- RESID 47 (R): -0.366 -0.110 ----- 1.932 -0.463 ----- RESID 48 (R): 1.082 -0.142 ----- 0.803 -0.041 ----- RESID 49 (T): -6.303 -0.087 ----- 0.117 1.011 ----- RESID 50 (K): -3.680 -0.158 ----- 0.082 -0.775 ----- RESID 51 (Q): 1.944 -0.233 ----- 1.593 -2.457 ----- RESID 52 (F): 2.022 -0.077 ----- -0.495 1.716 ----- RESID 53 (G): -1.098 ----- ----- 1.642 ----- ----- RESID 54 (T): -3.297 0.990 ----- -2.917 1.566 ----- RESID 55 (F): 2.583 -0.006 ----- -0.418 -1.163 ----- RESID 56 (P): ----- -2.126 ----- -1.671 -0.318 ----- RESID 57 (G): 3.169 ----- ----- -0.785 ----- ----- RESID 58 (N): -4.804 -0.132 ----- -0.473 -3.194 ----- RESID 59 (Y): 1.346 -0.022 ----- 0.987 -2.469 ----- RESID 60 (V): -10.084 1.478 ----- -1.883 2.388 ----- RESID 61 (K): -6.657 0.223 ----- -0.313 1.065 ----- RESID 62 (P): ----- -0.434 ----- 0.044 -0.195 ----- RESID 63 (L): -2.401 -0.048 ----- -0.466 1.364 ----- DATA CS_STAT_INFO N RMS: 3.004 ppm Count: 59 Average Difference: 0.527 +/- 2.983 ppm DATA CS_STAT_INFO HA RMS: 0.521 ppm Count: 62 Average Difference: 0.054 +/- 0.522 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 62 Average Difference: 0.022 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 1.415 ppm Count: 57 Average Difference: -0.037 +/- 1.427 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.123 115.123 121.026 -5.903 RESID 2 (T): HA 4.359 4.359 4.494 -0.135 RESID 2 (T): CA 61.918 61.918 62.286 -0.368 RESID 2 (T): CB 70.007 70.007 68.868 1.139 RESID 3 (S): N 117.860 117.860 118.570 -0.710 RESID 3 (S): HA 4.393 4.393 4.331 0.062 RESID 3 (S): CA 58.538 58.538 59.444 -0.906 RESID 3 (S): CB 63.865 63.865 63.921 -0.056 RESID 4 (Q): N 121.904 121.904 120.974 0.930 RESID 4 (Q): HA 4.287 4.287 3.984 0.303 RESID 4 (Q): CA 55.929 55.929 55.351 0.578 RESID 4 (Q): CB 29.431 29.431 29.083 0.348 RESID 5 (D): N 121.274 121.274 119.003 2.271 RESID 5 (D): HA 4.515 4.515 4.496 0.019 RESID 5 (D): CA 54.622 54.622 53.887 0.735 RESID 5 (D): CB 41.180 41.180 41.158 0.022 RESID 6 (L): N 121.060 121.060 119.369 1.691 RESID 6 (L): HA 4.256 4.256 3.902 0.354 RESID 6 (L): CA 55.057 55.057 54.373 0.684 RESID 6 (L): CB 42.710 42.710 42.476 0.234 RESID 7 (F): N 119.312 119.312 117.298 2.014 RESID 7 (F): HA 4.852 4.852 4.641 0.211 RESID 7 (F): CA 56.964 56.964 56.752 0.212 RESID 7 (F): CB 40.497 40.497 39.980 0.517 RESID 8 (S): N 117.645 117.645 115.260 2.385 RESID 8 (S): HA 5.341 5.341 5.437 -0.096 RESID 8 (S): CA 58.530 58.530 57.910 0.620 RESID 8 (S): CB 64.615 64.615 64.716 -0.102 RESID 9 (Y): N 123.973 123.973 121.014 2.959 RESID 9 (Y): HA 5.071 5.071 4.776 0.295 RESID 9 (Y): CA 56.623 56.623 57.409 -0.786 RESID 9 (Y): CB 42.716 42.716 42.468 0.248 RESID 10 (Q): N 119.777 119.777 121.253 -1.476 RESID 10 (Q): HA 5.449 5.449 5.303 0.146 RESID 10 (Q): CA 53.206 53.206 53.702 -0.496 RESID 10 (Q): CB 32.834 32.834 32.562 0.272 RESID 11 (A): N 128.040 128.040 128.607 -0.567 RESID 11 (A): HA 4.674 4.674 4.531 0.143 RESID 11 (A): CA 52.798 52.798 51.163 1.635 RESID 11 (A): CB 19.060 19.060 20.012 -0.952 RESID 12 (L): N 126.475 126.475 123.848 2.627 RESID 12 (L): HA 3.959 3.959 3.916 0.043 RESID 12 (L): CA 55.132 55.132 57.503 -2.371 RESID 12 (L): CB 43.791 43.791 42.030 1.761 RESID 13 (Y): N 112.484 112.484 113.808 -1.324 RESID 13 (Y): HA 4.753 4.753 4.641 0.112 RESID 13 (Y): CA 53.592 53.592 55.800 -2.208 RESID 13 (Y): CB 42.569 42.569 41.973 0.596 RESID 14 (S): N 113.568 113.568 115.441 -1.873 RESID 14 (S): HA 4.397 4.397 4.654 -0.257 RESID 14 (S): CA 58.401 58.401 57.364 1.037 RESID 14 (S): CB 64.028 64.028 63.553 0.475 RESID 15 (Y): N 122.458 122.458 126.887 -4.429 RESID 15 (Y): HA 4.694 4.694 4.620 0.074 RESID 15 (Y): CA 59.127 59.127 57.693 1.434 RESID 15 (Y): CB 42.084 42.084 41.058 1.026 RESID 16 (I): N 129.002 129.002 128.498 0.504 RESID 16 (I): HA 4.333 4.333 4.388 -0.055 RESID 16 (I): CA 56.360 56.360 56.435 -0.075 RESID 16 (I): CB 37.998 37.998 37.533 0.465 RESID 17 (P): HA 4.375 4.375 4.486 -0.111 RESID 17 (P): CA 63.614 63.614 63.279 0.335 RESID 17 (P): CB 34.016 34.016 32.183 1.833 RESID 18 (Q): N 120.610 120.610 122.637 -2.027 RESID 18 (Q): HA 4.326 4.326 4.342 -0.016 RESID 18 (Q): CA 54.774 54.774 57.251 -2.477 RESID 18 (Q): CB 30.867 30.867 29.795 1.072 RESID 19 (N): N 114.130 114.130 118.125 -3.995 RESID 19 (N): HA 4.877 4.877 4.995 -0.118 RESID 19 (N): CA 52.046 52.046 52.566 -0.520 RESID 19 (N): CB 44.116 44.116 40.881 3.235 RESID 20 (D): N 119.849 119.849 119.710 0.139 RESID 20 (D): HA 4.409 4.409 4.522 -0.113 RESID 20 (D): CA 56.761 56.761 55.849 0.912 RESID 20 (D): CB 40.427 40.427 41.035 -0.608 RESID 21 (D): N 116.249 116.249 117.139 -0.890 RESID 21 (D): HA 4.716 4.716 4.576 0.140 RESID 21 (D): CA 52.903 52.903 55.816 -2.913 RESID 21 (D): CB 39.519 39.519 41.047 -1.528 RESID 22 (E): N 119.836 119.836 118.736 1.100 RESID 22 (E): HA 5.306 5.306 5.046 0.260 RESID 22 (E): CA 54.842 54.842 56.192 -1.350 RESID 22 (E): CB 31.813 31.813 31.291 0.522 RESID 23 (L): N 124.087 124.087 121.490 2.597 RESID 23 (L): HA 4.351 4.351 4.693 -0.342 RESID 23 (L): CA 53.197 53.197 53.458 -0.261 RESID 23 (L): CB 45.612 45.612 44.853 0.758 RESID 24 (E): N 122.201 122.201 124.907 -2.706 RESID 24 (E): HA 4.564 4.564 4.408 0.156 RESID 24 (E): CA 56.198 56.198 56.560 -0.362 RESID 24 (E): CB 29.835 29.835 29.851 -0.016 RESID 25 (L): N 125.205 125.205 126.119 -0.914 RESID 25 (L): HA 4.611 4.611 4.633 -0.022 RESID 25 (L): CA 53.546 53.546 52.769 0.777 RESID 25 (L): CB 45.114 45.114 44.454 0.660 RESID 26 (R): N 124.847 124.847 124.446 0.401 RESID 26 (R): HA 4.725 4.725 4.642 0.083 RESID 26 (R): CA 54.196 54.196 53.405 0.791 RESID 26 (R): CB 32.565 32.565 33.801 -1.236 RESID 27 (D): N 121.325 121.325 120.063 1.262 RESID 27 (D): HA 3.429 3.429 4.332 -0.903 RESID 27 (D): CA 56.050 56.050 55.056 0.994 RESID 27 (D): CB 40.214 40.214 40.250 -0.036 RESID 28 (G): N 113.421 113.421 111.644 1.777 RESID 28 (G): CA 44.889 44.889 45.292 -0.403 RESID 29 (D): N 122.317 122.317 120.106 2.211 RESID 29 (D): HA 4.456 4.456 4.766 -0.310 RESID 29 (D): CA 55.528 55.528 53.254 2.275 RESID 29 (D): CB 41.558 41.558 43.322 -1.764 RESID 30 (I): N 121.394 121.394 122.196 -0.802 RESID 30 (I): HA 5.001 5.001 5.217 -0.216 RESID 30 (I): CA 59.890 59.890 59.807 0.083 RESID 30 (I): CB 38.220 38.220 39.586 -1.366 RESID 31 (V): N 124.770 124.770 127.341 -2.571 RESID 31 (V): HA 4.874 4.874 4.563 0.311 RESID 31 (V): CA 58.941 58.941 60.243 -1.302 RESID 31 (V): CB 35.084 35.084 35.510 -0.426 RESID 32 (D): N 124.983 124.983 130.914 -5.931 RESID 32 (D): HA 5.369 5.369 4.960 0.409 RESID 32 (D): CA 54.018 54.018 53.503 0.515 RESID 32 (D): CB 42.325 42.325 44.133 -1.808 RESID 33 (V): N 127.010 127.010 125.658 1.352 RESID 33 (V): HA 4.155 4.155 4.990 -0.835 RESID 33 (V): CA 64.228 64.228 61.503 2.725 RESID 33 (V): CB 33.262 33.262 32.563 0.699 RESID 34 (M): N 126.236 126.236 128.458 -2.222 RESID 34 (M): HA 4.646 4.646 4.474 0.172 RESID 34 (M): CA 56.039 56.039 56.772 -0.733 RESID 34 (M): CB 35.364 35.364 32.966 2.398 RESID 35 (E): N 118.007 118.007 118.130 -0.123 RESID 35 (E): HA 4.474 4.474 4.602 -0.128 RESID 35 (E): CA 55.556 55.556 55.421 0.135 RESID 35 (E): CB 33.470 33.470 33.399 0.071 RESID 36 (K): N 124.151 124.151 125.606 -1.455 RESID 36 (K): HA 4.361 4.361 4.790 -0.429 RESID 36 (K): CA 55.577 55.577 55.759 -0.182 RESID 36 (K): CB 32.981 32.981 33.666 -0.685 RESID 37 (C): N 122.385 122.385 124.454 -2.069 RESID 37 (C): HA 4.592 4.592 4.435 0.157 RESID 37 (C): CA 58.377 58.377 59.502 -1.125 RESID 37 (C): CB 29.217 29.217 29.338 -0.121 RESID 38 (D): N 123.591 123.591 122.589 1.002 RESID 38 (D): HA 4.355 4.355 4.561 -0.206 RESID 38 (D): CA 56.755 56.755 56.116 0.639 RESID 38 (D): CB 40.300 40.300 41.217 -0.917 RESID 39 (D): N 117.190 117.190 117.681 -0.491 RESID 39 (D): HA 4.472 4.472 4.676 -0.204 RESID 39 (D): CA 53.216 53.216 54.456 -1.240 RESID 39 (D): CB 40.130 40.130 40.968 -0.838 RESID 40 (G): N 105.575 105.575 113.088 -7.513 RESID 40 (G): CA 44.975 44.975 44.973 0.002 RESID 41 (W): N 123.669 123.669 123.248 0.421 RESID 41 (W): HA 4.057 4.057 4.626 -0.569 RESID 41 (W): CA 58.452 58.452 55.012 3.440 RESID 41 (W): CB 27.230 27.230 30.834 -3.604 RESID 42 (F): N 120.474 120.474 116.475 3.999 RESID 42 (F): HA 5.342 5.342 5.216 0.126 RESID 42 (F): CA 51.448 51.448 55.733 -4.285 RESID 42 (F): CB 40.630 40.630 41.693 -1.063 RESID 43 (V): N 121.847 121.847 119.025 2.822 RESID 43 (V): HA 4.623 4.623 4.181 0.442 RESID 43 (V): CA 61.175 61.175 61.714 -0.539 RESID 43 (V): CB 34.518 34.518 32.444 2.074 RESID 44 (G): N 113.784 113.784 110.445 3.339 RESID 44 (G): CA 46.888 46.888 44.320 2.568 RESID 45 (T): N 112.652 112.652 117.631 -4.979 RESID 45 (T): HA 5.506 5.506 5.203 0.303 RESID 45 (T): CA 60.396 60.396 61.515 -1.119 RESID 45 (T): CB 71.151 71.151 70.909 0.242 RESID 46 (S): N 119.945 119.945 121.007 -1.062 RESID 46 (S): HA 4.496 4.496 4.548 -0.052 RESID 46 (S): CA 57.007 57.007 57.226 -0.219 RESID 46 (S): CB 63.816 63.816 64.262 -0.446 RESID 47 (R): N 128.825 128.825 127.611 1.214 RESID 47 (R): HA 4.217 4.217 4.215 0.002 RESID 47 (R): CA 59.482 59.482 57.395 2.087 RESID 47 (R): CB 29.995 29.995 29.917 0.078 RESID 48 (R): N 118.813 118.813 119.606 -0.793 RESID 48 (R): HA 4.216 4.216 4.333 -0.117 RESID 48 (R): CA 59.206 59.206 59.217 -0.011 RESID 48 (R): CB 30.978 30.978 30.287 0.691 RESID 49 (T): N 105.015 105.015 111.465 -6.450 RESID 49 (T): HA 4.320 4.320 4.197 0.123 RESID 49 (T): CA 61.456 61.456 62.102 -0.646 RESID 49 (T): CB 70.527 70.527 68.804 1.723 RESID 50 (K): N 115.674 115.674 117.282 -1.608 RESID 50 (K): HA 4.045 4.045 3.977 0.068 RESID 50 (K): CA 57.858 57.858 57.355 0.503 RESID 50 (K): CB 29.040 29.040 29.050 -0.010 RESID 51 (Q): N 118.027 118.027 116.640 1.387 RESID 51 (Q): HA 4.402 4.402 4.168 0.234 RESID 51 (Q): CA 55.577 55.577 54.477 1.100 RESID 51 (Q): CB 29.802 29.802 31.246 -1.444 RESID 52 (F): N 122.149 122.149 118.488 3.661 RESID 52 (F): HA 5.577 5.577 5.366 0.211 RESID 52 (F): CA 55.515 55.515 56.700 -1.185 RESID 52 (F): CB 42.919 42.919 40.189 2.730 RESID 53 (G): N 113.270 113.270 111.900 1.370 RESID 53 (G): CA 45.554 45.554 44.037 1.517 RESID 54 (T): N 113.615 113.615 117.056 -3.441 RESID 54 (T): HA 6.034 6.034 5.122 0.912 RESID 54 (T): CA 57.841 57.841 60.611 -2.770 RESID 54 (T): CB 71.605 71.605 70.367 1.238 RESID 55 (F): N 123.708 123.708 121.309 2.399 RESID 55 (F): HA 4.850 4.850 4.094 0.756 RESID 55 (F): CA 55.052 55.052 54.899 0.153 RESID 55 (F): CB 37.218 37.218 38.070 -0.852 RESID 56 (P): HA 2.269 2.269 3.574 -1.305 RESID 56 (P): CA 61.844 61.844 62.580 -0.736 RESID 56 (P): CB 31.045 31.045 31.189 -0.144 RESID 57 (G): N 112.583 112.583 110.613 1.970 RESID 57 (G): CA 44.596 44.596 44.942 -0.346 RESID 58 (N): N 112.820 112.820 117.306 -4.486 RESID 58 (N): HA 4.623 4.623 4.748 -0.125 RESID 58 (N): CA 52.873 52.873 52.505 0.368 RESID 58 (N): CB 35.033 35.033 38.030 -2.997 RESID 59 (Y): N 119.700 119.700 119.122 0.578 RESID 59 (Y): HA 4.656 4.656 4.636 0.020 RESID 59 (Y): CA 58.197 58.197 57.540 0.657 RESID 59 (Y): CB 37.501 37.501 40.303 -2.801 RESID 60 (V): N 108.984 108.984 118.611 -9.627 RESID 60 (V): HA 5.454 5.454 4.186 1.268 RESID 60 (V): CA 58.191 58.191 59.912 -1.721 RESID 60 (V): CB 36.682 36.682 34.585 2.097 RESID 61 (K): N 118.836 118.836 123.496 -4.660 RESID 61 (K): HA 5.247 5.247 5.038 0.209 RESID 61 (K): CA 52.652 52.652 53.105 -0.453 RESID 61 (K): CB 34.744 34.744 33.135 1.609 RESID 62 (P): HA 3.516 3.516 4.066 -0.550 RESID 62 (P): CA 62.930 62.930 62.938 -0.008 RESID 62 (P): CB 31.833 31.833 32.032 -0.199 RESID 63 (L): N 122.539 122.539 121.556 0.983 RESID 63 (L): HA 4.194 4.194 3.967 0.227 RESID 63 (L): CA 54.689 54.689 55.545 -0.856 RESID 63 (L): CB 42.768 42.768 41.964 0.804 N HA C CA CB H RESID 3 (S): -0.710 0.062 ----- -0.906 -0.056 ----- RESID 4 (Q): 0.930 0.303 ----- 0.578 0.348 ----- RESID 5 (D): 2.271 0.019 ----- 0.735 0.022 ----- RESID 6 (L): 1.691 0.354 ----- 0.684 0.234 ----- RESID 7 (F): 2.014 0.211 ----- 0.212 0.517 ----- RESID 8 (S): 2.385 -0.096 ----- 0.620 -0.102 ----- RESID 9 (Y): 2.959 0.295 ----- -0.786 0.248 ----- RESID 10 (Q): -1.476 0.146 ----- -0.496 0.272 ----- RESID 11 (A): -0.567 0.143 ----- 1.635 -0.952 ----- RESID 12 (L): 2.627 0.043 ----- -2.371 1.761 ----- RESID 13 (Y): -1.324 0.112 ----- -2.208 0.596 ----- RESID 14 (S): -1.873 -0.257 ----- 1.037 0.475 ----- RESID 15 (Y): -4.429 0.074 ----- 1.434 1.026 ----- RESID 16 (I): 0.504 -0.055 ----- -0.075 0.465 ----- RESID 17 (P): ----- -0.111 ----- 0.335 1.833 ----- RESID 18 (Q): -2.027 -0.016 ----- -2.477 1.072 ----- RESID 19 (N): -3.995 -0.118 ----- -0.520 3.235 ----- RESID 20 (D): 0.139 -0.113 ----- 0.912 -0.608 ----- RESID 21 (D): -0.890 0.140 ----- -2.913 -1.528 ----- RESID 22 (E): 1.100 0.260 ----- -1.350 0.522 ----- RESID 23 (L): 2.597 -0.342 ----- -0.261 0.758 ----- RESID 24 (E): -2.706 0.156 ----- -0.362 -0.016 ----- RESID 25 (L): -0.914 -0.022 ----- 0.777 0.660 ----- RESID 26 (R): 0.401 0.083 ----- 0.791 -1.236 ----- RESID 27 (D): 1.262 -0.903 ----- 0.994 -0.036 ----- RESID 28 (G): 1.777 ----- ----- -0.403 ----- ----- RESID 29 (D): 2.211 -0.310 ----- 2.275 -1.764 ----- RESID 30 (I): -0.802 -0.216 ----- 0.083 -1.366 ----- RESID 31 (V): -2.571 0.311 ----- -1.302 -0.426 ----- RESID 32 (D): -5.931 0.409 ----- 0.515 -1.808 ----- RESID 33 (V): 1.352 -0.835 ----- 2.725 0.699 ----- RESID 34 (M): -2.222 0.172 ----- -0.733 2.398 ----- RESID 35 (E): -0.123 -0.128 ----- 0.135 0.071 ----- RESID 36 (K): -1.455 -0.429 ----- -0.182 -0.685 ----- RESID 37 (C): -2.069 0.157 ----- -1.125 -0.121 ----- RESID 38 (D): 1.002 -0.206 ----- 0.639 -0.917 ----- RESID 39 (D): -0.491 -0.204 ----- -1.240 -0.838 ----- RESID 40 (G): -7.513 ----- ----- 0.002 ----- ----- RESID 41 (W): 0.421 -0.569 ----- 3.440 -3.604 ----- RESID 42 (F): 3.999 0.126 ----- -4.285 -1.063 ----- RESID 43 (V): 2.822 0.442 ----- -0.539 2.074 ----- RESID 44 (G): 3.339 ----- ----- 2.568 ----- ----- RESID 45 (T): -4.979 0.303 ----- -1.119 0.242 ----- RESID 46 (S): -1.062 -0.052 ----- -0.219 -0.446 ----- RESID 47 (R): 1.214 0.002 ----- 2.087 0.078 ----- RESID 48 (R): -0.793 -0.117 ----- -0.011 0.691 ----- RESID 49 (T): -6.450 0.123 ----- -0.646 1.723 ----- RESID 50 (K): -1.608 0.068 ----- 0.503 -0.010 ----- RESID 51 (Q): 1.387 0.234 ----- 1.100 -1.444 ----- RESID 52 (F): 3.661 0.211 ----- -1.185 2.730 ----- RESID 53 (G): 1.370 ----- ----- 1.517 ----- ----- RESID 54 (T): -3.441 0.912 ----- -2.770 1.238 ----- RESID 55 (F): 2.399 0.756 ----- 0.153 -0.852 ----- RESID 56 (P): ----- -1.305 ----- -0.736 -0.144 ----- RESID 57 (G): 1.970 ----- ----- -0.346 ----- ----- RESID 58 (N): -4.486 -0.125 ----- 0.368 -2.997 ----- RESID 59 (Y): 0.578 0.020 ----- 0.657 -2.801 ----- RESID 60 (V): -9.627 1.268 ----- -1.721 2.097 ----- RESID 61 (K): -4.660 0.209 ----- -0.453 1.609 ----- RESID 62 (P): ----- -0.550 ----- -0.008 -0.199 ----- RESID 63 (L): 0.983 0.227 ----- -0.856 0.804 ----- DATA CS_STAT_INFO N RMS: 3.023 ppm Count: 59 Average Difference: 0.606 +/- 2.988 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 62 Average Difference: 0.001 +/- 0.460 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 62 Average Difference: 0.088 +/- 1.398 ppm DATA CS_STAT_INFO CB RMS: 1.347 ppm Count: 57 Average Difference: -0.099 +/- 1.355 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.123 115.123 116.456 -1.333 RESID 2 (T): HA 4.359 4.359 4.229 0.130 RESID 2 (T): CA 61.918 61.918 63.740 -1.823 RESID 2 (T): CB 70.007 70.007 69.247 0.760 RESID 3 (S): N 117.860 117.860 113.555 4.305 RESID 3 (S): HA 4.393 4.393 4.519 -0.126 RESID 3 (S): CA 58.538 58.538 57.294 1.244 RESID 3 (S): CB 63.865 63.865 64.462 -0.597 RESID 4 (Q): N 121.904 121.904 122.141 -0.237 RESID 4 (Q): HA 4.287 4.287 4.174 0.113 RESID 4 (Q): CA 55.929 55.929 55.669 0.260 RESID 4 (Q): CB 29.431 29.431 28.431 1.000 RESID 5 (D): N 121.274 121.274 125.364 -4.090 RESID 5 (D): HA 4.515 4.515 4.630 -0.115 RESID 5 (D): CA 54.622 54.622 53.667 0.955 RESID 5 (D): CB 41.180 41.180 41.841 -0.661 RESID 6 (L): N 121.060 121.060 122.163 -1.103 RESID 6 (L): HA 4.256 4.256 3.973 0.283 RESID 6 (L): CA 55.057 55.057 54.599 0.458 RESID 6 (L): CB 42.710 42.710 42.707 0.003 RESID 7 (F): N 119.312 119.312 117.655 1.657 RESID 7 (F): HA 4.852 4.852 4.645 0.207 RESID 7 (F): CA 56.964 56.964 56.473 0.491 RESID 7 (F): CB 40.497 40.497 41.319 -0.821 RESID 8 (S): N 117.645 117.645 114.701 2.944 RESID 8 (S): HA 5.341 5.341 5.237 0.104 RESID 8 (S): CA 58.530 58.530 57.459 1.071 RESID 8 (S): CB 64.615 64.615 64.855 -0.240 RESID 9 (Y): N 123.973 123.973 120.743 3.230 RESID 9 (Y): HA 5.071 5.071 4.837 0.234 RESID 9 (Y): CA 56.623 56.623 57.121 -0.498 RESID 9 (Y): CB 42.716 42.716 41.797 0.919 RESID 10 (Q): N 119.777 119.777 121.398 -1.621 RESID 10 (Q): HA 5.449 5.449 5.388 0.061 RESID 10 (Q): CA 53.206 53.206 53.599 -0.392 RESID 10 (Q): CB 32.834 32.834 32.661 0.173 RESID 11 (A): N 128.040 128.040 128.536 -0.496 RESID 11 (A): HA 4.674 4.674 4.461 0.213 RESID 11 (A): CA 52.798 52.798 51.072 1.726 RESID 11 (A): CB 19.060 19.060 19.976 -0.916 RESID 12 (L): N 126.475 126.475 124.618 1.857 RESID 12 (L): HA 3.959 3.959 4.086 -0.127 RESID 12 (L): CA 55.132 55.132 57.650 -2.518 RESID 12 (L): CB 43.791 43.791 42.090 1.701 RESID 13 (Y): N 112.484 112.484 110.533 1.951 RESID 13 (Y): HA 4.753 4.753 4.831 -0.078 RESID 13 (Y): CA 53.592 53.592 55.082 -1.490 RESID 13 (Y): CB 42.569 42.569 39.267 3.302 RESID 14 (S): N 113.568 113.568 116.238 -2.670 RESID 14 (S): HA 4.397 4.397 4.445 -0.048 RESID 14 (S): CA 58.401 58.401 58.832 -0.431 RESID 14 (S): CB 64.028 64.028 63.620 0.408 RESID 15 (Y): N 122.458 122.458 126.413 -3.955 RESID 15 (Y): HA 4.694 4.694 4.653 0.041 RESID 15 (Y): CA 59.127 59.127 56.946 2.181 RESID 15 (Y): CB 42.084 42.084 41.599 0.485 RESID 16 (I): N 129.002 129.002 126.526 2.476 RESID 16 (I): HA 4.333 4.333 4.313 0.020 RESID 16 (I): CA 56.360 56.360 56.394 -0.034 RESID 16 (I): CB 37.998 37.998 37.630 0.368 RESID 17 (P): HA 4.375 4.375 4.536 -0.161 RESID 17 (P): CA 63.614 63.614 62.767 0.846 RESID 17 (P): CB 34.016 34.016 32.130 1.887 RESID 18 (Q): N 120.610 120.610 123.372 -2.762 RESID 18 (Q): HA 4.326 4.326 4.066 0.260 RESID 18 (Q): CA 54.774 54.774 57.341 -2.567 RESID 18 (Q): CB 30.867 30.867 29.347 1.520 RESID 19 (N): N 114.130 114.130 115.719 -1.589 RESID 19 (N): HA 4.877 4.877 4.937 -0.060 RESID 19 (N): CA 52.046 52.046 52.072 -0.026 RESID 19 (N): CB 44.116 44.116 40.530 3.586 RESID 20 (D): N 119.849 119.849 119.235 0.614 RESID 20 (D): HA 4.409 4.409 4.526 -0.117 RESID 20 (D): CA 56.761 56.761 55.918 0.843 RESID 20 (D): CB 40.427 40.427 40.984 -0.557 RESID 21 (D): N 116.249 116.249 114.905 1.344 RESID 21 (D): HA 4.716 4.716 4.489 0.227 RESID 21 (D): CA 52.903 52.903 54.595 -1.692 RESID 21 (D): CB 39.519 39.519 40.498 -0.979 RESID 22 (E): N 119.836 119.836 119.141 0.695 RESID 22 (E): HA 5.306 5.306 5.140 0.166 RESID 22 (E): CA 54.842 54.842 55.693 -0.851 RESID 22 (E): CB 31.813 31.813 31.449 0.364 RESID 23 (L): N 124.087 124.087 120.845 3.242 RESID 23 (L): HA 4.351 4.351 4.618 -0.267 RESID 23 (L): CA 53.197 53.197 53.354 -0.157 RESID 23 (L): CB 45.612 45.612 45.251 0.361 RESID 24 (E): N 122.201 122.201 124.811 -2.610 RESID 24 (E): HA 4.564 4.564 4.245 0.319 RESID 24 (E): CA 56.198 56.198 56.573 -0.375 RESID 24 (E): CB 29.835 29.835 29.927 -0.092 RESID 25 (L): N 125.205 125.205 128.235 -3.030 RESID 25 (L): HA 4.611 4.611 4.613 -0.002 RESID 25 (L): CA 53.546 53.546 52.843 0.703 RESID 25 (L): CB 45.114 45.114 44.497 0.617 RESID 26 (R): N 124.847 124.847 124.717 0.130 RESID 26 (R): HA 4.725 4.725 4.650 0.075 RESID 26 (R): CA 54.196 54.196 53.337 0.859 RESID 26 (R): CB 32.565 32.565 33.944 -1.379 RESID 27 (D): N 121.325 121.325 119.269 2.056 RESID 27 (D): HA 3.429 3.429 4.269 -0.840 RESID 27 (D): CA 56.050 56.050 55.284 0.766 RESID 27 (D): CB 40.214 40.214 40.806 -0.592 RESID 28 (G): N 113.421 113.421 110.167 3.254 RESID 28 (G): CA 44.889 44.889 45.799 -0.910 RESID 29 (D): N 122.317 122.317 119.471 2.846 RESID 29 (D): HA 4.456 4.456 4.730 -0.274 RESID 29 (D): CA 55.528 55.528 53.097 2.431 RESID 29 (D): CB 41.558 41.558 42.901 -1.343 RESID 30 (I): N 121.394 121.394 122.549 -1.155 RESID 30 (I): HA 5.001 5.001 5.275 -0.274 RESID 30 (I): CA 59.890 59.890 59.929 -0.039 RESID 30 (I): CB 38.220 38.220 39.987 -1.767 RESID 31 (V): N 124.770 124.770 125.794 -1.024 RESID 31 (V): HA 4.874 4.874 4.883 -0.009 RESID 31 (V): CA 58.941 58.941 59.895 -0.954 RESID 31 (V): CB 35.084 35.084 35.858 -0.774 RESID 32 (D): N 124.983 124.983 130.748 -5.765 RESID 32 (D): HA 5.369 5.369 4.996 0.373 RESID 32 (D): CA 54.018 54.018 53.470 0.548 RESID 32 (D): CB 42.325 42.325 44.229 -1.904 RESID 33 (V): N 127.010 127.010 124.547 2.463 RESID 33 (V): HA 4.155 4.155 4.895 -0.740 RESID 33 (V): CA 64.228 64.228 61.741 2.487 RESID 33 (V): CB 33.262 33.262 32.342 0.920 RESID 34 (M): N 126.236 126.236 127.119 -0.883 RESID 34 (M): HA 4.646 4.646 4.496 0.150 RESID 34 (M): CA 56.039 56.039 56.939 -0.900 RESID 34 (M): CB 35.364 35.364 32.992 2.372 RESID 35 (E): N 118.007 118.007 117.806 0.201 RESID 35 (E): HA 4.474 4.474 4.680 -0.206 RESID 35 (E): CA 55.556 55.556 55.447 0.109 RESID 35 (E): CB 33.470 33.470 33.900 -0.430 RESID 36 (K): N 124.151 124.151 123.319 0.832 RESID 36 (K): HA 4.361 4.361 4.843 -0.482 RESID 36 (K): CA 55.577 55.577 55.731 -0.154 RESID 36 (K): CB 32.981 32.981 34.035 -1.054 RESID 37 (C): N 122.385 122.385 123.057 -0.672 RESID 37 (C): HA 4.592 4.592 4.691 -0.099 RESID 37 (C): CA 58.377 58.377 57.068 1.309 RESID 37 (C): CB 29.217 29.217 29.479 -0.262 RESID 38 (D): N 123.591 123.591 125.407 -1.816 RESID 38 (D): HA 4.355 4.355 4.472 -0.117 RESID 38 (D): CA 56.755 56.755 56.983 -0.229 RESID 38 (D): CB 40.300 40.300 40.741 -0.441 RESID 39 (D): N 117.190 117.190 117.124 0.066 RESID 39 (D): HA 4.472 4.472 4.547 -0.075 RESID 39 (D): CA 53.216 53.216 54.517 -1.300 RESID 39 (D): CB 40.130 40.130 40.771 -0.641 RESID 40 (G): N 105.575 105.575 106.664 -1.089 RESID 40 (G): CA 44.975 44.975 44.719 0.256 RESID 41 (W): N 123.669 123.669 120.106 3.563 RESID 41 (W): HA 4.057 4.057 4.532 -0.475 RESID 41 (W): CA 58.452 58.452 54.978 3.474 RESID 41 (W): CB 27.230 27.230 30.020 -2.790 RESID 42 (F): N 120.474 120.474 118.170 2.304 RESID 42 (F): HA 5.342 5.342 5.394 -0.052 RESID 42 (F): CA 51.448 51.448 55.615 -4.167 RESID 42 (F): CB 40.630 40.630 41.794 -1.164 RESID 43 (V): N 121.847 121.847 118.882 2.965 RESID 43 (V): HA 4.623 4.623 4.221 0.402 RESID 43 (V): CA 61.175 61.175 61.668 -0.493 RESID 43 (V): CB 34.518 34.518 32.548 1.970 RESID 44 (G): N 113.784 113.784 109.781 4.003 RESID 44 (G): CA 46.888 46.888 44.966 1.922 RESID 45 (T): N 112.652 112.652 117.637 -4.985 RESID 45 (T): HA 5.506 5.506 5.283 0.223 RESID 45 (T): CA 60.396 60.396 61.786 -1.391 RESID 45 (T): CB 71.151 71.151 70.952 0.199 RESID 46 (S): N 119.945 119.945 120.816 -0.871 RESID 46 (S): HA 4.496 4.496 4.864 -0.368 RESID 46 (S): CA 57.007 57.007 57.142 -0.135 RESID 46 (S): CB 63.816 63.816 64.426 -0.610 RESID 47 (R): N 128.825 128.825 127.516 1.309 RESID 47 (R): HA 4.217 4.217 4.273 -0.056 RESID 47 (R): CA 59.482 59.482 57.837 1.645 RESID 47 (R): CB 29.995 29.995 30.058 -0.062 RESID 48 (R): N 118.813 118.813 118.897 -0.084 RESID 48 (R): HA 4.216 4.216 4.363 -0.147 RESID 48 (R): CA 59.206 59.206 58.898 0.308 RESID 48 (R): CB 30.978 30.978 30.290 0.688 RESID 49 (T): N 105.015 105.015 111.966 -6.951 RESID 49 (T): HA 4.320 4.320 4.292 0.028 RESID 49 (T): CA 61.456 61.456 62.362 -0.906 RESID 49 (T): CB 70.527 70.527 69.236 1.291 RESID 50 (K): N 115.674 115.674 118.109 -2.435 RESID 50 (K): HA 4.045 4.045 4.207 -0.162 RESID 50 (K): CA 57.858 57.858 57.586 0.272 RESID 50 (K): CB 29.040 29.040 29.487 -0.447 RESID 51 (Q): N 118.027 118.027 116.528 1.499 RESID 51 (Q): HA 4.402 4.402 4.610 -0.208 RESID 51 (Q): CA 55.577 55.577 54.153 1.424 RESID 51 (Q): CB 29.802 29.802 31.790 -1.988 RESID 52 (F): N 122.149 122.149 119.789 2.360 RESID 52 (F): HA 5.577 5.577 5.715 -0.138 RESID 52 (F): CA 55.515 55.515 55.845 -0.330 RESID 52 (F): CB 42.919 42.919 41.089 1.830 RESID 53 (G): N 113.270 113.270 113.762 -0.492 RESID 53 (G): CA 45.554 45.554 44.053 1.501 RESID 54 (T): N 113.615 113.615 116.795 -3.180 RESID 54 (T): HA 6.034 6.034 5.176 0.859 RESID 54 (T): CA 57.841 57.841 60.716 -2.875 RESID 54 (T): CB 71.605 71.605 70.250 1.355 RESID 55 (F): N 123.708 123.708 121.501 2.207 RESID 55 (F): HA 4.850 4.850 4.972 -0.122 RESID 55 (F): CA 55.052 55.052 55.447 -0.395 RESID 55 (F): CB 37.218 37.218 38.297 -1.079 RESID 56 (P): HA 2.269 2.269 3.140 -0.871 RESID 56 (P): CA 61.844 61.844 62.761 -0.917 RESID 56 (P): CB 31.045 31.045 30.784 0.261 RESID 57 (G): N 112.583 112.583 109.560 3.023 RESID 57 (G): CA 44.596 44.596 45.160 -0.564 RESID 58 (N): N 112.820 112.820 117.546 -4.726 RESID 58 (N): HA 4.623 4.623 4.624 -0.001 RESID 58 (N): CA 52.873 52.873 53.501 -0.628 RESID 58 (N): CB 35.033 35.033 37.635 -2.602 RESID 59 (Y): N 119.700 119.700 118.873 0.827 RESID 59 (Y): HA 4.656 4.656 4.576 0.080 RESID 59 (Y): CA 58.197 58.197 57.367 0.830 RESID 59 (Y): CB 37.501 37.501 40.325 -2.824 RESID 60 (V): N 108.984 108.984 118.925 -9.941 RESID 60 (V): HA 5.454 5.454 4.149 1.305 RESID 60 (V): CA 58.191 58.191 59.860 -1.669 RESID 60 (V): CB 36.682 36.682 34.601 2.081 RESID 61 (K): N 118.836 118.836 123.696 -4.860 RESID 61 (K): HA 5.247 5.247 5.020 0.227 RESID 61 (K): CA 52.652 52.652 52.988 -0.336 RESID 61 (K): CB 34.744 34.744 33.255 1.489 RESID 62 (P): HA 3.516 3.516 4.012 -0.496 RESID 62 (P): CA 62.930 62.930 63.062 -0.132 RESID 62 (P): CB 31.833 31.833 31.843 -0.010 RESID 63 (L): N 122.539 122.539 124.072 -1.533 RESID 63 (L): HA 4.194 4.194 4.036 0.158 RESID 63 (L): CA 54.689 54.689 56.171 -1.482 RESID 63 (L): CB 42.768 42.768 41.744 1.024 N HA C CA CB H RESID 3 (S): 4.305 -0.126 ----- 1.244 -0.597 ----- RESID 4 (Q): -0.237 0.113 ----- 0.260 1.000 ----- RESID 5 (D): -4.090 -0.115 ----- 0.955 -0.661 ----- RESID 6 (L): -1.103 0.283 ----- 0.458 0.003 ----- RESID 7 (F): 1.657 0.207 ----- 0.491 -0.821 ----- RESID 8 (S): 2.944 0.104 ----- 1.071 -0.240 ----- RESID 9 (Y): 3.230 0.234 ----- -0.498 0.919 ----- RESID 10 (Q): -1.621 0.061 ----- -0.392 0.173 ----- RESID 11 (A): -0.496 0.213 ----- 1.726 -0.916 ----- RESID 12 (L): 1.857 -0.127 ----- -2.518 1.701 ----- RESID 13 (Y): 1.951 -0.078 ----- -1.490 3.302 ----- RESID 14 (S): -2.670 -0.048 ----- -0.431 0.408 ----- RESID 15 (Y): -3.955 0.041 ----- 2.181 0.485 ----- RESID 16 (I): 2.476 0.020 ----- -0.034 0.368 ----- RESID 17 (P): ----- -0.161 ----- 0.846 1.887 ----- RESID 18 (Q): -2.762 0.260 ----- -2.567 1.520 ----- RESID 19 (N): -1.589 -0.060 ----- -0.026 3.586 ----- RESID 20 (D): 0.614 -0.117 ----- 0.843 -0.557 ----- RESID 21 (D): 1.344 0.227 ----- -1.692 -0.979 ----- RESID 22 (E): 0.695 0.166 ----- -0.851 0.364 ----- RESID 23 (L): 3.242 -0.267 ----- -0.157 0.361 ----- RESID 24 (E): -2.610 0.319 ----- -0.375 -0.092 ----- RESID 25 (L): -3.030 -0.002 ----- 0.703 0.617 ----- RESID 26 (R): 0.130 0.075 ----- 0.859 -1.379 ----- RESID 27 (D): 2.056 -0.840 ----- 0.766 -0.592 ----- RESID 28 (G): 3.254 ----- ----- -0.910 ----- ----- RESID 29 (D): 2.846 -0.274 ----- 2.431 -1.343 ----- RESID 30 (I): -1.155 -0.274 ----- -0.039 -1.767 ----- RESID 31 (V): -1.024 -0.009 ----- -0.954 -0.774 ----- RESID 32 (D): -5.765 0.373 ----- 0.548 -1.904 ----- RESID 33 (V): 2.463 -0.740 ----- 2.487 0.920 ----- RESID 34 (M): -0.883 0.150 ----- -0.900 2.372 ----- RESID 35 (E): 0.201 -0.206 ----- 0.109 -0.430 ----- RESID 36 (K): 0.832 -0.482 ----- -0.154 -1.054 ----- RESID 37 (C): -0.672 -0.099 ----- 1.309 -0.262 ----- RESID 38 (D): -1.816 -0.117 ----- -0.229 -0.441 ----- RESID 39 (D): 0.066 -0.075 ----- -1.300 -0.641 ----- RESID 40 (G): -1.089 ----- ----- 0.256 ----- ----- RESID 41 (W): 3.563 -0.475 ----- 3.474 -2.790 ----- RESID 42 (F): 2.304 -0.052 ----- -4.167 -1.164 ----- RESID 43 (V): 2.965 0.402 ----- -0.493 1.970 ----- RESID 44 (G): 4.003 ----- ----- 1.922 ----- ----- RESID 45 (T): -4.985 0.223 ----- -1.391 0.199 ----- RESID 46 (S): -0.871 -0.368 ----- -0.135 -0.610 ----- RESID 47 (R): 1.309 -0.056 ----- 1.645 -0.062 ----- RESID 48 (R): -0.084 -0.147 ----- 0.308 0.688 ----- RESID 49 (T): -6.951 0.028 ----- -0.906 1.291 ----- RESID 50 (K): -2.435 -0.162 ----- 0.272 -0.447 ----- RESID 51 (Q): 1.499 -0.208 ----- 1.424 -1.988 ----- RESID 52 (F): 2.360 -0.138 ----- -0.330 1.830 ----- RESID 53 (G): -0.492 ----- ----- 1.501 ----- ----- RESID 54 (T): -3.180 0.859 ----- -2.875 1.355 ----- RESID 55 (F): 2.207 -0.122 ----- -0.395 -1.079 ----- RESID 56 (P): ----- -0.871 ----- -0.917 0.261 ----- RESID 57 (G): 3.023 ----- ----- -0.564 ----- ----- RESID 58 (N): -4.726 -0.001 ----- -0.628 -2.602 ----- RESID 59 (Y): 0.827 0.080 ----- 0.830 -2.824 ----- RESID 60 (V): -9.941 1.305 ----- -1.669 2.081 ----- RESID 61 (K): -4.860 0.227 ----- -0.336 1.489 ----- RESID 62 (P): ----- -0.496 ----- -0.132 -0.010 ----- RESID 63 (L): -1.533 0.158 ----- -1.482 1.024 ----- DATA CS_STAT_INFO N RMS: 2.951 ppm Count: 59 Average Difference: 0.301 +/- 2.961 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 62 Average Difference: 0.027 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 62 Average Difference: 0.046 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 1.377 ppm Count: 57 Average Difference: -0.068 +/- 1.388 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.123 115.123 116.017 -0.894 RESID 2 (T): HA 4.359 4.359 4.481 -0.122 RESID 2 (T): CA 61.918 61.918 61.792 0.126 RESID 2 (T): CB 70.007 70.007 68.697 1.310 RESID 3 (S): N 117.860 117.860 121.053 -3.193 RESID 3 (S): HA 4.393 4.393 4.289 0.104 RESID 3 (S): CA 58.538 58.538 59.184 -0.646 RESID 3 (S): CB 63.865 63.865 63.745 0.120 RESID 4 (Q): N 121.904 121.904 120.645 1.259 RESID 4 (Q): HA 4.287 4.287 4.135 0.152 RESID 4 (Q): CA 55.929 55.929 55.959 -0.030 RESID 4 (Q): CB 29.431 29.431 28.737 0.694 RESID 5 (D): N 121.274 121.274 120.587 0.687 RESID 5 (D): HA 4.515 4.515 4.630 -0.115 RESID 5 (D): CA 54.622 54.622 53.556 1.066 RESID 5 (D): CB 41.180 41.180 41.827 -0.647 RESID 6 (L): N 121.060 121.060 119.699 1.361 RESID 6 (L): HA 4.256 4.256 3.966 0.290 RESID 6 (L): CA 55.057 55.057 54.875 0.182 RESID 6 (L): CB 42.710 42.710 42.567 0.143 RESID 7 (F): N 119.312 119.312 116.311 3.001 RESID 7 (F): HA 4.852 4.852 4.792 0.060 RESID 7 (F): CA 56.964 56.964 56.384 0.580 RESID 7 (F): CB 40.497 40.497 41.216 -0.719 RESID 8 (S): N 117.645 117.645 116.103 1.542 RESID 8 (S): HA 5.341 5.341 5.600 -0.259 RESID 8 (S): CA 58.530 58.530 57.291 1.239 RESID 8 (S): CB 64.615 64.615 66.098 -1.483 RESID 9 (Y): N 123.973 123.973 120.593 3.380 RESID 9 (Y): HA 5.071 5.071 4.849 0.222 RESID 9 (Y): CA 56.623 56.623 57.148 -0.525 RESID 9 (Y): CB 42.716 42.716 42.407 0.309 RESID 10 (Q): N 119.777 119.777 121.170 -1.393 RESID 10 (Q): HA 5.449 5.449 5.489 -0.040 RESID 10 (Q): CA 53.206 53.206 53.476 -0.270 RESID 10 (Q): CB 32.834 32.834 32.802 0.032 RESID 11 (A): N 128.040 128.040 128.609 -0.569 RESID 11 (A): HA 4.674 4.674 4.539 0.135 RESID 11 (A): CA 52.798 52.798 51.185 1.613 RESID 11 (A): CB 19.060 19.060 20.057 -0.997 RESID 12 (L): N 126.475 126.475 124.511 1.964 RESID 12 (L): HA 3.959 3.959 4.036 -0.077 RESID 12 (L): CA 55.132 55.132 57.031 -1.899 RESID 12 (L): CB 43.791 43.791 42.068 1.724 RESID 13 (Y): N 112.484 112.484 114.163 -1.679 RESID 13 (Y): HA 4.753 4.753 4.741 0.012 RESID 13 (Y): CA 53.592 53.592 55.529 -1.937 RESID 13 (Y): CB 42.569 42.569 42.143 0.426 RESID 14 (S): N 113.568 113.568 116.307 -2.739 RESID 14 (S): HA 4.397 4.397 4.721 -0.324 RESID 14 (S): CA 58.401 58.401 58.011 0.390 RESID 14 (S): CB 64.028 64.028 63.460 0.568 RESID 15 (Y): N 122.458 122.458 126.306 -3.848 RESID 15 (Y): HA 4.694 4.694 4.680 0.014 RESID 15 (Y): CA 59.127 59.127 57.735 1.392 RESID 15 (Y): CB 42.084 42.084 41.371 0.713 RESID 16 (I): N 129.002 129.002 127.957 1.045 RESID 16 (I): HA 4.333 4.333 4.401 -0.068 RESID 16 (I): CA 56.360 56.360 56.750 -0.390 RESID 16 (I): CB 37.998 37.998 37.711 0.287 RESID 17 (P): HA 4.375 4.375 4.410 -0.035 RESID 17 (P): CA 63.614 63.614 63.283 0.331 RESID 17 (P): CB 34.016 34.016 32.177 1.839 RESID 18 (Q): N 120.610 120.610 122.978 -2.368 RESID 18 (Q): HA 4.326 4.326 4.259 0.067 RESID 18 (Q): CA 54.774 54.774 56.498 -1.724 RESID 18 (Q): CB 30.867 30.867 30.007 0.860 RESID 19 (N): N 114.130 114.130 118.752 -4.622 RESID 19 (N): HA 4.877 4.877 4.974 -0.097 RESID 19 (N): CA 52.046 52.046 52.313 -0.267 RESID 19 (N): CB 44.116 44.116 40.712 3.404 RESID 20 (D): N 119.849 119.849 119.363 0.486 RESID 20 (D): HA 4.409 4.409 4.476 -0.067 RESID 20 (D): CA 56.761 56.761 56.307 0.454 RESID 20 (D): CB 40.427 40.427 40.706 -0.280 RESID 21 (D): N 116.249 116.249 115.315 0.934 RESID 21 (D): HA 4.716 4.716 4.607 0.109 RESID 21 (D): CA 52.903 52.903 53.584 -0.681 RESID 21 (D): CB 39.519 39.519 40.429 -0.910 RESID 22 (E): N 119.836 119.836 119.681 0.155 RESID 22 (E): HA 5.306 5.306 4.662 0.644 RESID 22 (E): CA 54.842 54.842 55.910 -1.068 RESID 22 (E): CB 31.813 31.813 31.367 0.446 RESID 23 (L): N 124.087 124.087 120.787 3.300 RESID 23 (L): HA 4.351 4.351 4.552 -0.201 RESID 23 (L): CA 53.197 53.197 53.569 -0.372 RESID 23 (L): CB 45.612 45.612 45.001 0.611 RESID 24 (E): N 122.201 122.201 124.980 -2.779 RESID 24 (E): HA 4.564 4.564 4.548 0.016 RESID 24 (E): CA 56.198 56.198 56.173 0.025 RESID 24 (E): CB 29.835 29.835 30.409 -0.574 RESID 25 (L): N 125.205 125.205 127.785 -2.580 RESID 25 (L): HA 4.611 4.611 4.695 -0.084 RESID 25 (L): CA 53.546 53.546 52.910 0.636 RESID 25 (L): CB 45.114 45.114 45.214 -0.100 RESID 26 (R): N 124.847 124.847 125.032 -0.185 RESID 26 (R): HA 4.725 4.725 4.573 0.152 RESID 26 (R): CA 54.196 54.196 53.837 0.359 RESID 26 (R): CB 32.565 32.565 32.619 -0.054 RESID 27 (D): N 121.325 121.325 121.168 0.157 RESID 27 (D): HA 3.429 3.429 4.364 -0.935 RESID 27 (D): CA 56.050 56.050 55.356 0.694 RESID 27 (D): CB 40.214 40.214 40.315 -0.101 RESID 28 (G): N 113.421 113.421 112.529 0.892 RESID 28 (G): CA 44.889 44.889 45.774 -0.885 RESID 29 (D): N 122.317 122.317 119.786 2.531 RESID 29 (D): HA 4.456 4.456 4.780 -0.324 RESID 29 (D): CA 55.528 55.528 52.674 2.854 RESID 29 (D): CB 41.558 41.558 43.292 -1.734 RESID 30 (I): N 121.394 121.394 122.579 -1.185 RESID 30 (I): HA 5.001 5.001 5.357 -0.356 RESID 30 (I): CA 59.890 59.890 60.191 -0.301 RESID 30 (I): CB 38.220 38.220 39.534 -1.314 RESID 31 (V): N 124.770 124.770 128.236 -3.466 RESID 31 (V): HA 4.874 4.874 5.016 -0.142 RESID 31 (V): CA 58.941 58.941 59.473 -0.532 RESID 31 (V): CB 35.084 35.084 37.015 -1.931 RESID 32 (D): N 124.983 124.983 128.245 -3.262 RESID 32 (D): HA 5.369 5.369 5.321 0.048 RESID 32 (D): CA 54.018 54.018 53.419 0.599 RESID 32 (D): CB 42.325 42.325 44.728 -2.403 RESID 33 (V): N 127.010 127.010 123.763 3.247 RESID 33 (V): HA 4.155 4.155 5.186 -1.031 RESID 33 (V): CA 64.228 64.228 61.315 2.913 RESID 33 (V): CB 33.262 33.262 32.197 1.065 RESID 34 (M): N 126.236 126.236 127.651 -1.415 RESID 34 (M): HA 4.646 4.646 4.506 0.140 RESID 34 (M): CA 56.039 56.039 56.420 -0.382 RESID 34 (M): CB 35.364 35.364 33.278 2.086 RESID 35 (E): N 118.007 118.007 118.314 -0.307 RESID 35 (E): HA 4.474 4.474 4.611 -0.137 RESID 35 (E): CA 55.556 55.556 55.518 0.038 RESID 35 (E): CB 33.470 33.470 33.447 0.023 RESID 36 (K): N 124.151 124.151 125.169 -1.018 RESID 36 (K): HA 4.361 4.361 4.914 -0.553 RESID 36 (K): CA 55.577 55.577 55.518 0.059 RESID 36 (K): CB 32.981 32.981 33.846 -0.865 RESID 37 (C): N 122.385 122.385 123.799 -1.414 RESID 37 (C): HA 4.592 4.592 4.551 0.041 RESID 37 (C): CA 58.377 58.377 59.017 -0.640 RESID 37 (C): CB 29.217 29.217 29.952 -0.735 RESID 38 (D): N 123.591 123.591 125.127 -1.536 RESID 38 (D): HA 4.355 4.355 4.535 -0.180 RESID 38 (D): CA 56.755 56.755 55.677 1.078 RESID 38 (D): CB 40.300 40.300 41.309 -1.009 RESID 39 (D): N 117.190 117.190 116.615 0.575 RESID 39 (D): HA 4.472 4.472 4.620 -0.148 RESID 39 (D): CA 53.216 53.216 54.629 -1.413 RESID 39 (D): CB 40.130 40.130 40.414 -0.284 RESID 40 (G): N 105.575 105.575 110.104 -4.529 RESID 40 (G): CA 44.975 44.975 45.835 -0.860 RESID 41 (W): N 123.669 123.669 119.726 3.943 RESID 41 (W): HA 4.057 4.057 4.601 -0.544 RESID 41 (W): CA 58.452 58.452 54.173 4.279 RESID 41 (W): CB 27.230 27.230 30.291 -3.061 RESID 42 (F): N 120.474 120.474 115.761 4.713 RESID 42 (F): HA 5.342 5.342 5.498 -0.156 RESID 42 (F): CA 51.448 51.448 55.453 -4.005 RESID 42 (F): CB 40.630 40.630 41.442 -0.812 RESID 43 (V): N 121.847 121.847 120.224 1.623 RESID 43 (V): HA 4.623 4.623 4.115 0.507 RESID 43 (V): CA 61.175 61.175 62.135 -0.960 RESID 43 (V): CB 34.518 34.518 32.669 1.849 RESID 44 (G): N 113.784 113.784 109.762 4.022 RESID 44 (G): CA 46.888 46.888 44.494 2.394 RESID 45 (T): N 112.652 112.652 117.252 -4.600 RESID 45 (T): HA 5.506 5.506 5.216 0.290 RESID 45 (T): CA 60.396 60.396 61.411 -1.015 RESID 45 (T): CB 71.151 71.151 71.111 0.040 RESID 46 (S): N 119.945 119.945 120.200 -0.255 RESID 46 (S): HA 4.496 4.496 4.954 -0.458 RESID 46 (S): CA 57.007 57.007 56.382 0.625 RESID 46 (S): CB 63.816 63.816 64.692 -0.876 RESID 47 (R): N 128.825 128.825 127.303 1.522 RESID 47 (R): HA 4.217 4.217 4.167 0.050 RESID 47 (R): CA 59.482 59.482 57.614 1.869 RESID 47 (R): CB 29.995 29.995 29.813 0.182 RESID 48 (R): N 118.813 118.813 118.941 -0.128 RESID 48 (R): HA 4.216 4.216 4.150 0.066 RESID 48 (R): CA 59.206 59.206 59.687 -0.481 RESID 48 (R): CB 30.978 30.978 30.441 0.537 RESID 49 (T): N 105.015 105.015 108.803 -3.788 RESID 49 (T): HA 4.320 4.320 4.347 -0.027 RESID 49 (T): CA 61.456 61.456 61.131 0.325 RESID 49 (T): CB 70.527 70.527 68.938 1.589 RESID 50 (K): N 115.674 115.674 119.002 -3.328 RESID 50 (K): HA 4.045 4.045 3.994 0.051 RESID 50 (K): CA 57.858 57.858 57.392 0.466 RESID 50 (K): CB 29.040 29.040 29.027 0.013 RESID 51 (Q): N 118.027 118.027 115.483 2.544 RESID 51 (Q): HA 4.402 4.402 4.169 0.233 RESID 51 (Q): CA 55.577 55.577 54.333 1.244 RESID 51 (Q): CB 29.802 29.802 30.750 -0.948 RESID 52 (F): N 122.149 122.149 118.695 3.454 RESID 52 (F): HA 5.577 5.577 5.397 0.180 RESID 52 (F): CA 55.515 55.515 56.623 -1.109 RESID 52 (F): CB 42.919 42.919 40.118 2.801 RESID 53 (G): N 113.270 113.270 111.721 1.549 RESID 53 (G): CA 45.554 45.554 44.040 1.514 RESID 54 (T): N 113.615 113.615 116.870 -3.255 RESID 54 (T): HA 6.034 6.034 4.798 1.236 RESID 54 (T): CA 57.841 57.841 60.602 -2.761 RESID 54 (T): CB 71.605 71.605 70.190 1.415 RESID 55 (F): N 123.708 123.708 121.289 2.419 RESID 55 (F): HA 4.850 4.850 4.700 0.150 RESID 55 (F): CA 55.052 55.052 55.395 -0.343 RESID 55 (F): CB 37.218 37.218 38.372 -1.154 RESID 56 (P): HA 2.269 2.269 4.335 -2.066 RESID 56 (P): CA 61.844 61.844 63.277 -1.433 RESID 56 (P): CB 31.045 31.045 31.719 -0.674 RESID 57 (G): N 112.583 112.583 109.971 2.612 RESID 57 (G): CA 44.596 44.596 45.338 -0.742 RESID 58 (N): N 112.820 112.820 117.354 -4.534 RESID 58 (N): HA 4.623 4.623 4.755 -0.132 RESID 58 (N): CA 52.873 52.873 53.630 -0.757 RESID 58 (N): CB 35.033 35.033 38.132 -3.099 RESID 59 (Y): N 119.700 119.700 119.367 0.333 RESID 59 (Y): HA 4.656 4.656 4.721 -0.065 RESID 59 (Y): CA 58.197 58.197 57.590 0.607 RESID 59 (Y): CB 37.501 37.501 40.519 -3.018 RESID 60 (V): N 108.984 108.984 118.522 -9.538 RESID 60 (V): HA 5.454 5.454 4.230 1.224 RESID 60 (V): CA 58.191 58.191 59.825 -1.634 RESID 60 (V): CB 36.682 36.682 34.619 2.063 RESID 61 (K): N 118.836 118.836 123.426 -4.590 RESID 61 (K): HA 5.247 5.247 5.020 0.227 RESID 61 (K): CA 52.652 52.652 53.014 -0.362 RESID 61 (K): CB 34.744 34.744 33.317 1.427 RESID 62 (P): HA 3.516 3.516 4.139 -0.623 RESID 62 (P): CA 62.930 62.930 62.961 -0.031 RESID 62 (P): CB 31.833 31.833 31.839 -0.006 RESID 63 (L): N 122.539 122.539 124.371 -1.832 RESID 63 (L): HA 4.194 4.194 4.175 0.019 RESID 63 (L): CA 54.689 54.689 55.748 -1.059 RESID 63 (L): CB 42.768 42.768 41.932 0.836 N HA C CA CB H RESID 3 (S): -3.193 0.104 ----- -0.646 0.120 ----- RESID 4 (Q): 1.259 0.152 ----- -0.030 0.694 ----- RESID 5 (D): 0.687 -0.115 ----- 1.066 -0.647 ----- RESID 6 (L): 1.361 0.290 ----- 0.182 0.143 ----- RESID 7 (F): 3.001 0.060 ----- 0.580 -0.719 ----- RESID 8 (S): 1.542 -0.259 ----- 1.239 -1.483 ----- RESID 9 (Y): 3.380 0.222 ----- -0.525 0.309 ----- RESID 10 (Q): -1.393 -0.040 ----- -0.270 0.032 ----- RESID 11 (A): -0.569 0.135 ----- 1.613 -0.997 ----- RESID 12 (L): 1.964 -0.077 ----- -1.899 1.724 ----- RESID 13 (Y): -1.679 0.012 ----- -1.937 0.426 ----- RESID 14 (S): -2.739 -0.324 ----- 0.390 0.568 ----- RESID 15 (Y): -3.848 0.014 ----- 1.392 0.713 ----- RESID 16 (I): 1.045 -0.068 ----- -0.390 0.287 ----- RESID 17 (P): ----- -0.035 ----- 0.331 1.839 ----- RESID 18 (Q): -2.368 0.067 ----- -1.724 0.860 ----- RESID 19 (N): -4.622 -0.097 ----- -0.267 3.404 ----- RESID 20 (D): 0.486 -0.067 ----- 0.454 -0.280 ----- RESID 21 (D): 0.934 0.109 ----- -0.681 -0.910 ----- RESID 22 (E): 0.155 0.644 ----- -1.068 0.446 ----- RESID 23 (L): 3.300 -0.201 ----- -0.372 0.611 ----- RESID 24 (E): -2.779 0.016 ----- 0.025 -0.574 ----- RESID 25 (L): -2.580 -0.084 ----- 0.636 -0.100 ----- RESID 26 (R): -0.185 0.152 ----- 0.359 -0.054 ----- RESID 27 (D): 0.157 -0.935 ----- 0.694 -0.101 ----- RESID 28 (G): 0.892 ----- ----- -0.885 ----- ----- RESID 29 (D): 2.531 -0.324 ----- 2.854 -1.734 ----- RESID 30 (I): -1.185 -0.356 ----- -0.301 -1.314 ----- RESID 31 (V): -3.466 -0.142 ----- -0.532 -1.931 ----- RESID 32 (D): -3.262 0.048 ----- 0.599 -2.403 ----- RESID 33 (V): 3.247 -1.031 ----- 2.913 1.065 ----- RESID 34 (M): -1.415 0.140 ----- -0.382 2.086 ----- RESID 35 (E): -0.307 -0.137 ----- 0.038 0.023 ----- RESID 36 (K): -1.018 -0.553 ----- 0.059 -0.865 ----- RESID 37 (C): -1.414 0.041 ----- -0.640 -0.735 ----- RESID 38 (D): -1.536 -0.180 ----- 1.078 -1.009 ----- RESID 39 (D): 0.575 -0.148 ----- -1.413 -0.284 ----- RESID 40 (G): -4.529 ----- ----- -0.860 ----- ----- RESID 41 (W): 3.943 -0.544 ----- 4.279 -3.061 ----- RESID 42 (F): 4.713 -0.156 ----- -4.005 -0.812 ----- RESID 43 (V): 1.623 0.507 ----- -0.960 1.849 ----- RESID 44 (G): 4.022 ----- ----- 2.394 ----- ----- RESID 45 (T): -4.600 0.290 ----- -1.015 0.040 ----- RESID 46 (S): -0.255 -0.458 ----- 0.625 -0.876 ----- RESID 47 (R): 1.522 0.050 ----- 1.869 0.182 ----- RESID 48 (R): -0.128 0.066 ----- -0.481 0.537 ----- RESID 49 (T): -3.788 -0.027 ----- 0.325 1.589 ----- RESID 50 (K): -3.328 0.051 ----- 0.466 0.013 ----- RESID 51 (Q): 2.544 0.233 ----- 1.244 -0.948 ----- RESID 52 (F): 3.454 0.180 ----- -1.109 2.801 ----- RESID 53 (G): 1.549 ----- ----- 1.514 ----- ----- RESID 54 (T): -3.255 1.236 ----- -2.761 1.415 ----- RESID 55 (F): 2.419 0.150 ----- -0.343 -1.154 ----- RESID 56 (P): ----- -2.066 ----- -1.433 -0.674 ----- RESID 57 (G): 2.612 ----- ----- -0.742 ----- ----- RESID 58 (N): -4.534 -0.132 ----- -0.757 -3.099 ----- RESID 59 (Y): 0.333 -0.065 ----- 0.607 -3.018 ----- RESID 60 (V): -9.538 1.224 ----- -1.634 2.063 ----- RESID 61 (K): -4.590 0.227 ----- -0.362 1.427 ----- RESID 62 (P): ----- -0.623 ----- -0.031 -0.006 ----- RESID 63 (L): -1.832 0.019 ----- -1.059 0.836 ----- DATA CS_STAT_INFO N RMS: 2.850 ppm Count: 59 Average Difference: 0.434 +/- 2.841 ppm DATA CS_STAT_INFO HA RMS: 0.511 ppm Count: 62 Average Difference: 0.066 +/- 0.511 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.341 ppm Count: 62 Average Difference: 0.025 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 1.360 ppm Count: 57 Average Difference: 0.007 +/- 1.372 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.123 115.123 116.365 -1.242 RESID 2 (T): HA 4.359 4.359 4.465 -0.106 RESID 2 (T): CA 61.918 61.918 63.291 -1.373 RESID 2 (T): CB 70.007 70.007 69.264 0.743 RESID 3 (S): N 117.860 117.860 116.716 1.144 RESID 3 (S): HA 4.393 4.393 4.481 -0.088 RESID 3 (S): CA 58.538 58.538 58.084 0.454 RESID 3 (S): CB 63.865 63.865 63.784 0.081 RESID 4 (Q): N 121.904 121.904 122.385 -0.481 RESID 4 (Q): HA 4.287 4.287 4.031 0.256 RESID 4 (Q): CA 55.929 55.929 55.921 0.008 RESID 4 (Q): CB 29.431 29.431 27.993 1.438 RESID 5 (D): N 121.274 121.274 119.274 2.000 RESID 5 (D): HA 4.515 4.515 4.223 0.292 RESID 5 (D): CA 54.622 54.622 54.951 -0.329 RESID 5 (D): CB 41.180 41.180 40.451 0.729 RESID 6 (L): N 121.060 121.060 119.666 1.394 RESID 6 (L): HA 4.256 4.256 3.803 0.453 RESID 6 (L): CA 55.057 55.057 54.987 0.070 RESID 6 (L): CB 42.710 42.710 42.384 0.326 RESID 7 (F): N 119.312 119.312 116.740 2.572 RESID 7 (F): HA 4.852 4.852 4.673 0.179 RESID 7 (F): CA 56.964 56.964 56.802 0.162 RESID 7 (F): CB 40.497 40.497 40.500 -0.003 RESID 8 (S): N 117.645 117.645 114.748 2.897 RESID 8 (S): HA 5.341 5.341 5.471 -0.130 RESID 8 (S): CA 58.530 58.530 57.895 0.635 RESID 8 (S): CB 64.615 64.615 64.480 0.135 RESID 9 (Y): N 123.973 123.973 121.358 2.615 RESID 9 (Y): HA 5.071 5.071 4.789 0.282 RESID 9 (Y): CA 56.623 56.623 57.179 -0.556 RESID 9 (Y): CB 42.716 42.716 42.298 0.418 RESID 10 (Q): N 119.777 119.777 120.923 -1.146 RESID 10 (Q): HA 5.449 5.449 5.635 -0.186 RESID 10 (Q): CA 53.206 53.206 53.266 -0.059 RESID 10 (Q): CB 32.834 32.834 32.962 -0.127 RESID 11 (A): N 128.040 128.040 128.135 -0.095 RESID 11 (A): HA 4.674 4.674 4.483 0.191 RESID 11 (A): CA 52.798 52.798 51.189 1.609 RESID 11 (A): CB 19.060 19.060 19.985 -0.925 RESID 12 (L): N 126.475 126.475 123.753 2.722 RESID 12 (L): HA 3.959 3.959 3.889 0.070 RESID 12 (L): CA 55.132 55.132 57.305 -2.173 RESID 12 (L): CB 43.791 43.791 41.798 1.993 RESID 13 (Y): N 112.484 112.484 113.713 -1.229 RESID 13 (Y): HA 4.753 4.753 4.687 0.066 RESID 13 (Y): CA 53.592 53.592 55.323 -1.731 RESID 13 (Y): CB 42.569 42.569 41.603 0.966 RESID 14 (S): N 113.568 113.568 117.150 -3.582 RESID 14 (S): HA 4.397 4.397 4.751 -0.354 RESID 14 (S): CA 58.401 58.401 58.667 -0.266 RESID 14 (S): CB 64.028 64.028 63.823 0.205 RESID 15 (Y): N 122.458 122.458 127.457 -4.999 RESID 15 (Y): HA 4.694 4.694 4.719 -0.025 RESID 15 (Y): CA 59.127 59.127 57.483 1.643 RESID 15 (Y): CB 42.084 42.084 41.232 0.852 RESID 16 (I): N 129.002 129.002 127.620 1.382 RESID 16 (I): HA 4.333 4.333 4.350 -0.017 RESID 16 (I): CA 56.360 56.360 56.343 0.017 RESID 16 (I): CB 37.998 37.998 37.520 0.478 RESID 17 (P): HA 4.375 4.375 4.618 -0.243 RESID 17 (P): CA 63.614 63.614 62.882 0.732 RESID 17 (P): CB 34.016 34.016 32.129 1.887 RESID 18 (Q): N 120.610 120.610 123.623 -3.013 RESID 18 (Q): HA 4.326 4.326 4.080 0.246 RESID 18 (Q): CA 54.774 54.774 57.359 -2.585 RESID 18 (Q): CB 30.867 30.867 29.526 1.341 RESID 19 (N): N 114.130 114.130 116.230 -2.100 RESID 19 (N): HA 4.877 4.877 4.943 -0.066 RESID 19 (N): CA 52.046 52.046 52.192 -0.146 RESID 19 (N): CB 44.116 44.116 39.875 4.241 RESID 20 (D): N 119.849 119.849 119.053 0.796 RESID 20 (D): HA 4.409 4.409 4.518 -0.109 RESID 20 (D): CA 56.761 56.761 55.909 0.852 RESID 20 (D): CB 40.427 40.427 41.089 -0.662 RESID 21 (D): N 116.249 116.249 117.993 -1.744 RESID 21 (D): HA 4.716 4.716 4.650 0.066 RESID 21 (D): CA 52.903 52.903 55.196 -2.293 RESID 21 (D): CB 39.519 39.519 40.870 -1.351 RESID 22 (E): N 119.836 119.836 118.554 1.282 RESID 22 (E): HA 5.306 5.306 5.296 0.010 RESID 22 (E): CA 54.842 54.842 55.715 -0.873 RESID 22 (E): CB 31.813 31.813 31.284 0.529 RESID 23 (L): N 124.087 124.087 121.255 2.832 RESID 23 (L): HA 4.351 4.351 4.704 -0.353 RESID 23 (L): CA 53.197 53.197 53.533 -0.336 RESID 23 (L): CB 45.612 45.612 45.263 0.349 RESID 24 (E): N 122.201 122.201 124.689 -2.488 RESID 24 (E): HA 4.564 4.564 4.322 0.242 RESID 24 (E): CA 56.198 56.198 56.553 -0.355 RESID 24 (E): CB 29.835 29.835 30.097 -0.262 RESID 25 (L): N 125.205 125.205 127.364 -2.159 RESID 25 (L): HA 4.611 4.611 4.728 -0.117 RESID 25 (L): CA 53.546 53.546 53.059 0.487 RESID 25 (L): CB 45.114 45.114 44.622 0.492 RESID 26 (R): N 124.847 124.847 123.868 0.979 RESID 26 (R): HA 4.725 4.725 4.642 0.083 RESID 26 (R): CA 54.196 54.196 53.616 0.580 RESID 26 (R): CB 32.565 32.565 34.053 -1.488 RESID 27 (D): N 121.325 121.325 119.637 1.688 RESID 27 (D): HA 3.429 3.429 4.298 -0.869 RESID 27 (D): CA 56.050 56.050 55.165 0.885 RESID 27 (D): CB 40.214 40.214 40.917 -0.703 RESID 28 (G): N 113.421 113.421 110.576 2.845 RESID 28 (G): CA 44.889 44.889 45.358 -0.468 RESID 29 (D): N 122.317 122.317 119.010 3.307 RESID 29 (D): HA 4.456 4.456 4.874 -0.418 RESID 29 (D): CA 55.528 55.528 52.974 2.554 RESID 29 (D): CB 41.558 41.558 43.843 -2.285 RESID 30 (I): N 121.394 121.394 121.234 0.160 RESID 30 (I): HA 5.001 5.001 5.332 -0.331 RESID 30 (I): CA 59.890 59.890 59.791 0.098 RESID 30 (I): CB 38.220 38.220 39.852 -1.632 RESID 31 (V): N 124.770 124.770 127.018 -2.248 RESID 31 (V): HA 4.874 4.874 4.536 0.338 RESID 31 (V): CA 58.941 58.941 60.342 -1.401 RESID 31 (V): CB 35.084 35.084 35.449 -0.365 RESID 32 (D): N 124.983 124.983 130.470 -5.487 RESID 32 (D): HA 5.369 5.369 4.946 0.423 RESID 32 (D): CA 54.018 54.018 53.539 0.479 RESID 32 (D): CB 42.325 42.325 44.254 -1.929 RESID 33 (V): N 127.010 127.010 125.020 1.990 RESID 33 (V): HA 4.155 4.155 5.011 -0.856 RESID 33 (V): CA 64.228 64.228 61.612 2.616 RESID 33 (V): CB 33.262 33.262 32.455 0.807 RESID 34 (M): N 126.236 126.236 127.359 -1.123 RESID 34 (M): HA 4.646 4.646 4.547 0.099 RESID 34 (M): CA 56.039 56.039 56.530 -0.491 RESID 34 (M): CB 35.364 35.364 32.882 2.482 RESID 35 (E): N 118.007 118.007 118.487 -0.480 RESID 35 (E): HA 4.474 4.474 4.492 -0.018 RESID 35 (E): CA 55.556 55.556 55.553 0.003 RESID 35 (E): CB 33.470 33.470 32.859 0.611 RESID 36 (K): N 124.151 124.151 125.591 -1.440 RESID 36 (K): HA 4.361 4.361 4.863 -0.502 RESID 36 (K): CA 55.577 55.577 55.767 -0.190 RESID 36 (K): CB 32.981 32.981 32.994 -0.013 RESID 37 (C): N 122.385 122.385 125.897 -3.512 RESID 37 (C): HA 4.592 4.592 4.424 0.168 RESID 37 (C): CA 58.377 58.377 59.695 -1.318 RESID 37 (C): CB 29.217 29.217 28.855 0.362 RESID 38 (D): N 123.591 123.591 125.945 -2.354 RESID 38 (D): HA 4.355 4.355 4.501 -0.146 RESID 38 (D): CA 56.755 56.755 56.742 0.013 RESID 38 (D): CB 40.300 40.300 40.743 -0.443 RESID 39 (D): N 117.190 117.190 117.662 -0.472 RESID 39 (D): HA 4.472 4.472 4.637 -0.165 RESID 39 (D): CA 53.216 53.216 53.309 -0.093 RESID 39 (D): CB 40.130 40.130 40.946 -0.816 RESID 40 (G): N 105.575 105.575 106.628 -1.053 RESID 40 (G): CA 44.975 44.975 44.780 0.195 RESID 41 (W): N 123.669 123.669 120.218 3.451 RESID 41 (W): HA 4.057 4.057 4.590 -0.533 RESID 41 (W): CA 58.452 58.452 55.255 3.197 RESID 41 (W): CB 27.230 27.230 30.439 -3.209 RESID 42 (F): N 120.474 120.474 118.149 2.325 RESID 42 (F): HA 5.342 5.342 5.476 -0.134 RESID 42 (F): CA 51.448 51.448 55.464 -4.016 RESID 42 (F): CB 40.630 40.630 41.267 -0.637 RESID 43 (V): N 121.847 121.847 120.552 1.295 RESID 43 (V): HA 4.623 4.623 4.199 0.424 RESID 43 (V): CA 61.175 61.175 61.906 -0.731 RESID 43 (V): CB 34.518 34.518 32.655 1.863 RESID 44 (G): N 113.784 113.784 109.858 3.926 RESID 44 (G): CA 46.888 46.888 44.533 2.355 RESID 45 (T): N 112.652 112.652 117.687 -5.035 RESID 45 (T): HA 5.506 5.506 5.067 0.439 RESID 45 (T): CA 60.396 60.396 61.485 -1.089 RESID 45 (T): CB 71.151 71.151 70.677 0.474 RESID 46 (S): N 119.945 119.945 120.877 -0.932 RESID 46 (S): HA 4.496 4.496 4.465 0.031 RESID 46 (S): CA 57.007 57.007 57.788 -0.781 RESID 46 (S): CB 63.816 63.816 64.041 -0.225 RESID 47 (R): N 128.825 128.825 128.473 0.352 RESID 47 (R): HA 4.217 4.217 4.305 -0.088 RESID 47 (R): CA 59.482 59.482 56.171 3.311 RESID 47 (R): CB 29.995 29.995 29.639 0.356 RESID 48 (R): N 118.813 118.813 118.160 0.653 RESID 48 (R): HA 4.216 4.216 4.441 -0.225 RESID 48 (R): CA 59.206 59.206 58.056 1.150 RESID 48 (R): CB 30.978 30.978 31.123 -0.145 RESID 49 (T): N 105.015 105.015 112.185 -7.170 RESID 49 (T): HA 4.320 4.320 4.391 -0.071 RESID 49 (T): CA 61.456 61.456 61.176 0.280 RESID 49 (T): CB 70.527 70.527 69.376 1.151 RESID 50 (K): N 115.674 115.674 118.378 -2.704 RESID 50 (K): HA 4.045 4.045 3.909 0.136 RESID 50 (K): CA 57.858 57.858 57.490 0.368 RESID 50 (K): CB 29.040 29.040 29.194 -0.153 RESID 51 (Q): N 118.027 118.027 116.721 1.306 RESID 51 (Q): HA 4.402 4.402 4.463 -0.061 RESID 51 (Q): CA 55.577 55.577 54.016 1.561 RESID 51 (Q): CB 29.802 29.802 31.960 -2.158 RESID 52 (F): N 122.149 122.149 119.185 2.964 RESID 52 (F): HA 5.577 5.577 5.465 0.112 RESID 52 (F): CA 55.515 55.515 56.884 -1.369 RESID 52 (F): CB 42.919 42.919 40.712 2.207 RESID 53 (G): N 113.270 113.270 112.377 0.893 RESID 53 (G): CA 45.554 45.554 44.188 1.366 RESID 54 (T): N 113.615 113.615 117.454 -3.839 RESID 54 (T): HA 6.034 6.034 5.153 0.881 RESID 54 (T): CA 57.841 57.841 60.775 -2.934 RESID 54 (T): CB 71.605 71.605 70.265 1.340 RESID 55 (F): N 123.708 123.708 121.805 1.903 RESID 55 (F): HA 4.850 4.850 5.246 -0.396 RESID 55 (F): CA 55.052 55.052 55.320 -0.268 RESID 55 (F): CB 37.218 37.218 38.552 -1.334 RESID 56 (P): HA 2.269 2.269 3.614 -1.345 RESID 56 (P): CA 61.844 61.844 62.444 -0.600 RESID 56 (P): CB 31.045 31.045 31.101 -0.056 RESID 57 (G): N 112.583 112.583 109.973 2.610 RESID 57 (G): CA 44.596 44.596 44.857 -0.261 RESID 58 (N): N 112.820 112.820 115.088 -2.268 RESID 58 (N): HA 4.623 4.623 4.578 0.045 RESID 58 (N): CA 52.873 52.873 52.225 0.648 RESID 58 (N): CB 35.033 35.033 37.557 -2.524 RESID 59 (Y): N 119.700 119.700 120.703 -1.003 RESID 59 (Y): HA 4.656 4.656 4.595 0.061 RESID 59 (Y): CA 58.197 58.197 57.916 0.281 RESID 59 (Y): CB 37.501 37.501 39.951 -2.450 RESID 60 (V): N 108.984 108.984 118.632 -9.648 RESID 60 (V): HA 5.454 5.454 4.078 1.376 RESID 60 (V): CA 58.191 58.191 60.017 -1.827 RESID 60 (V): CB 36.682 36.682 34.550 2.132 RESID 61 (K): N 118.836 118.836 124.259 -5.423 RESID 61 (K): HA 5.247 5.247 5.018 0.229 RESID 61 (K): CA 52.652 52.652 52.945 -0.293 RESID 61 (K): CB 34.744 34.744 33.747 0.997 RESID 62 (P): HA 3.516 3.516 3.688 -0.172 RESID 62 (P): CA 62.930 62.930 62.775 0.155 RESID 62 (P): CB 31.833 31.833 31.838 -0.005 RESID 63 (L): N 122.539 122.539 123.250 -0.711 RESID 63 (L): HA 4.194 4.194 4.089 0.105 RESID 63 (L): CA 54.689 54.689 55.290 -0.601 RESID 63 (L): CB 42.768 42.768 42.228 0.540 N HA C CA CB H RESID 3 (S): 1.144 -0.088 ----- 0.454 0.081 ----- RESID 4 (Q): -0.481 0.256 ----- 0.008 1.438 ----- RESID 5 (D): 2.000 0.292 ----- -0.329 0.729 ----- RESID 6 (L): 1.394 0.453 ----- 0.070 0.326 ----- RESID 7 (F): 2.572 0.179 ----- 0.162 -0.003 ----- RESID 8 (S): 2.897 -0.130 ----- 0.635 0.135 ----- RESID 9 (Y): 2.615 0.282 ----- -0.556 0.418 ----- RESID 10 (Q): -1.146 -0.186 ----- -0.059 -0.127 ----- RESID 11 (A): -0.095 0.191 ----- 1.609 -0.925 ----- RESID 12 (L): 2.722 0.070 ----- -2.173 1.993 ----- RESID 13 (Y): -1.229 0.066 ----- -1.731 0.966 ----- RESID 14 (S): -3.582 -0.354 ----- -0.266 0.205 ----- RESID 15 (Y): -4.999 -0.025 ----- 1.643 0.852 ----- RESID 16 (I): 1.382 -0.017 ----- 0.017 0.478 ----- RESID 17 (P): ----- -0.243 ----- 0.732 1.887 ----- RESID 18 (Q): -3.013 0.246 ----- -2.585 1.341 ----- RESID 19 (N): -2.100 -0.066 ----- -0.146 4.241 ----- RESID 20 (D): 0.796 -0.109 ----- 0.852 -0.662 ----- RESID 21 (D): -1.744 0.066 ----- -2.293 -1.351 ----- RESID 22 (E): 1.282 0.010 ----- -0.873 0.529 ----- RESID 23 (L): 2.832 -0.353 ----- -0.336 0.349 ----- RESID 24 (E): -2.488 0.242 ----- -0.355 -0.262 ----- RESID 25 (L): -2.159 -0.117 ----- 0.487 0.492 ----- RESID 26 (R): 0.979 0.083 ----- 0.580 -1.488 ----- RESID 27 (D): 1.688 -0.869 ----- 0.885 -0.703 ----- RESID 28 (G): 2.845 ----- ----- -0.468 ----- ----- RESID 29 (D): 3.307 -0.418 ----- 2.554 -2.285 ----- RESID 30 (I): 0.160 -0.331 ----- 0.098 -1.632 ----- RESID 31 (V): -2.248 0.338 ----- -1.401 -0.365 ----- RESID 32 (D): -5.487 0.423 ----- 0.479 -1.929 ----- RESID 33 (V): 1.990 -0.856 ----- 2.616 0.807 ----- RESID 34 (M): -1.123 0.099 ----- -0.491 2.482 ----- RESID 35 (E): -0.480 -0.018 ----- 0.003 0.611 ----- RESID 36 (K): -1.440 -0.502 ----- -0.190 -0.013 ----- RESID 37 (C): -3.512 0.168 ----- -1.318 0.362 ----- RESID 38 (D): -2.354 -0.146 ----- 0.013 -0.443 ----- RESID 39 (D): -0.472 -0.165 ----- -0.093 -0.816 ----- RESID 40 (G): -1.053 ----- ----- 0.195 ----- ----- RESID 41 (W): 3.451 -0.533 ----- 3.197 -3.209 ----- RESID 42 (F): 2.325 -0.134 ----- -4.016 -0.637 ----- RESID 43 (V): 1.295 0.424 ----- -0.731 1.863 ----- RESID 44 (G): 3.926 ----- ----- 2.355 ----- ----- RESID 45 (T): -5.035 0.439 ----- -1.089 0.474 ----- RESID 46 (S): -0.932 0.031 ----- -0.781 -0.225 ----- RESID 47 (R): 0.352 -0.088 ----- 3.311 0.356 ----- RESID 48 (R): 0.653 -0.225 ----- 1.150 -0.145 ----- RESID 49 (T): -7.170 -0.071 ----- 0.280 1.151 ----- RESID 50 (K): -2.704 0.136 ----- 0.368 -0.153 ----- RESID 51 (Q): 1.306 -0.061 ----- 1.561 -2.158 ----- RESID 52 (F): 2.964 0.112 ----- -1.369 2.207 ----- RESID 53 (G): 0.893 ----- ----- 1.366 ----- ----- RESID 54 (T): -3.839 0.881 ----- -2.934 1.340 ----- RESID 55 (F): 1.903 -0.396 ----- -0.268 -1.334 ----- RESID 56 (P): ----- -1.345 ----- -0.600 -0.056 ----- RESID 57 (G): 2.610 ----- ----- -0.261 ----- ----- RESID 58 (N): -2.268 0.045 ----- 0.648 -2.524 ----- RESID 59 (Y): -1.003 0.061 ----- 0.281 -2.450 ----- RESID 60 (V): -9.648 1.376 ----- -1.827 2.132 ----- RESID 61 (K): -5.423 0.229 ----- -0.293 0.997 ----- RESID 62 (P): ----- -0.172 ----- 0.155 -0.005 ----- RESID 63 (L): -0.711 0.105 ----- -0.601 0.540 ----- DATA CS_STAT_INFO N RMS: 2.878 ppm Count: 59 Average Difference: 0.456 +/- 2.866 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 62 Average Difference: 0.032 +/- 0.469 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 62 Average Difference: 0.049 +/- 1.377 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 57 Average Difference: -0.116 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.123 115.123 113.150 1.973 RESID 2 (T): HA 4.359 4.359 4.556 -0.197 RESID 2 (T): CA 61.918 61.918 61.561 0.357 RESID 2 (T): CB 70.007 70.007 69.429 0.578 RESID 3 (S): N 117.860 117.860 120.579 -2.719 RESID 3 (S): HA 4.393 4.393 4.222 0.171 RESID 3 (S): CA 58.538 58.538 60.253 -1.715 RESID 3 (S): CB 63.865 63.865 63.458 0.407 RESID 4 (Q): N 121.904 121.904 121.639 0.265 RESID 4 (Q): HA 4.287 4.287 4.319 -0.032 RESID 4 (Q): CA 55.929 55.929 55.395 0.534 RESID 4 (Q): CB 29.431 29.431 29.572 -0.141 RESID 5 (D): N 121.274 121.274 122.281 -1.007 RESID 5 (D): HA 4.515 4.515 4.498 0.017 RESID 5 (D): CA 54.622 54.622 53.921 0.701 RESID 5 (D): CB 41.180 41.180 41.469 -0.289 RESID 6 (L): N 121.060 121.060 122.695 -1.635 RESID 6 (L): HA 4.256 4.256 4.168 0.088 RESID 6 (L): CA 55.057 55.057 53.754 1.303 RESID 6 (L): CB 42.710 42.710 43.218 -0.508 RESID 7 (F): N 119.312 119.312 115.874 3.438 RESID 7 (F): HA 4.852 4.852 4.708 0.144 RESID 7 (F): CA 56.964 56.964 56.705 0.259 RESID 7 (F): CB 40.497 40.497 41.110 -0.613 RESID 8 (S): N 117.645 117.645 114.459 3.186 RESID 8 (S): HA 5.341 5.341 5.468 -0.127 RESID 8 (S): CA 58.530 58.530 57.253 1.277 RESID 8 (S): CB 64.615 64.615 65.644 -1.029 RESID 9 (Y): N 123.973 123.973 121.012 2.961 RESID 9 (Y): HA 5.071 5.071 4.852 0.219 RESID 9 (Y): CA 56.623 56.623 57.407 -0.784 RESID 9 (Y): CB 42.716 42.716 42.236 0.480 RESID 10 (Q): N 119.777 119.777 120.935 -1.158 RESID 10 (Q): HA 5.449 5.449 5.567 -0.118 RESID 10 (Q): CA 53.206 53.206 53.416 -0.210 RESID 10 (Q): CB 32.834 32.834 32.865 -0.031 RESID 11 (A): N 128.040 128.040 128.348 -0.308 RESID 11 (A): HA 4.674 4.674 4.516 0.158 RESID 11 (A): CA 52.798 52.798 51.104 1.694 RESID 11 (A): CB 19.060 19.060 20.069 -1.009 RESID 12 (L): N 126.475 126.475 124.303 2.172 RESID 12 (L): HA 3.959 3.959 3.941 0.018 RESID 12 (L): CA 55.132 55.132 56.898 -1.766 RESID 12 (L): CB 43.791 43.791 41.983 1.808 RESID 13 (Y): N 112.484 112.484 114.241 -1.757 RESID 13 (Y): HA 4.753 4.753 4.732 0.021 RESID 13 (Y): CA 53.592 53.592 55.651 -2.059 RESID 13 (Y): CB 42.569 42.569 41.537 1.032 RESID 14 (S): N 113.568 113.568 116.326 -2.758 RESID 14 (S): HA 4.397 4.397 4.786 -0.389 RESID 14 (S): CA 58.401 58.401 58.881 -0.480 RESID 14 (S): CB 64.028 64.028 63.710 0.318 RESID 15 (Y): N 122.458 122.458 125.446 -2.988 RESID 15 (Y): HA 4.694 4.694 4.736 -0.042 RESID 15 (Y): CA 59.127 59.127 57.602 1.525 RESID 15 (Y): CB 42.084 42.084 41.903 0.181 RESID 16 (I): N 129.002 129.002 127.308 1.694 RESID 16 (I): HA 4.333 4.333 4.357 -0.024 RESID 16 (I): CA 56.360 56.360 56.419 -0.059 RESID 16 (I): CB 37.998 37.998 37.574 0.424 RESID 17 (P): HA 4.375 4.375 4.572 -0.197 RESID 17 (P): CA 63.614 63.614 62.914 0.700 RESID 17 (P): CB 34.016 34.016 32.184 1.832 RESID 18 (Q): N 120.610 120.610 123.583 -2.973 RESID 18 (Q): HA 4.326 4.326 4.113 0.213 RESID 18 (Q): CA 54.774 54.774 57.079 -2.305 RESID 18 (Q): CB 30.867 30.867 29.579 1.288 RESID 19 (N): N 114.130 114.130 116.491 -2.361 RESID 19 (N): HA 4.877 4.877 4.960 -0.083 RESID 19 (N): CA 52.046 52.046 52.317 -0.271 RESID 19 (N): CB 44.116 44.116 40.696 3.420 RESID 20 (D): N 119.849 119.849 120.430 -0.581 RESID 20 (D): HA 4.409 4.409 4.554 -0.145 RESID 20 (D): CA 56.761 56.761 56.850 -0.089 RESID 20 (D): CB 40.427 40.427 40.802 -0.375 RESID 21 (D): N 116.249 116.249 117.585 -1.336 RESID 21 (D): HA 4.716 4.716 4.711 0.005 RESID 21 (D): CA 52.903 52.903 55.333 -2.430 RESID 21 (D): CB 39.519 39.519 41.149 -1.630 RESID 22 (E): N 119.836 119.836 118.779 1.057 RESID 22 (E): HA 5.306 5.306 5.256 0.050 RESID 22 (E): CA 54.842 54.842 56.028 -1.186 RESID 22 (E): CB 31.813 31.813 31.460 0.352 RESID 23 (L): N 124.087 124.087 120.697 3.390 RESID 23 (L): HA 4.351 4.351 4.702 -0.351 RESID 23 (L): CA 53.197 53.197 53.239 -0.042 RESID 23 (L): CB 45.612 45.612 45.673 -0.061 RESID 24 (E): N 122.201 122.201 123.378 -1.177 RESID 24 (E): HA 4.564 4.564 4.307 0.257 RESID 24 (E): CA 56.198 56.198 56.630 -0.432 RESID 24 (E): CB 29.835 29.835 30.563 -0.728 RESID 25 (L): N 125.205 125.205 126.257 -1.052 RESID 25 (L): HA 4.611 4.611 4.668 -0.057 RESID 25 (L): CA 53.546 53.546 53.096 0.450 RESID 25 (L): CB 45.114 45.114 45.383 -0.269 RESID 26 (R): N 124.847 124.847 125.891 -1.044 RESID 26 (R): HA 4.725 4.725 4.847 -0.122 RESID 26 (R): CA 54.196 54.196 53.376 0.820 RESID 26 (R): CB 32.565 32.565 33.578 -1.013 RESID 27 (D): N 121.325 121.325 122.659 -1.334 RESID 27 (D): HA 3.429 3.429 4.240 -0.811 RESID 27 (D): CA 56.050 56.050 55.157 0.893 RESID 27 (D): CB 40.214 40.214 40.765 -0.551 RESID 28 (G): N 113.421 113.421 111.368 2.053 RESID 28 (G): CA 44.889 44.889 45.189 -0.300 RESID 29 (D): N 122.317 122.317 120.321 1.996 RESID 29 (D): HA 4.456 4.456 4.912 -0.456 RESID 29 (D): CA 55.528 55.528 52.982 2.546 RESID 29 (D): CB 41.558 41.558 43.025 -1.467 RESID 30 (I): N 121.394 121.394 121.109 0.285 RESID 30 (I): HA 5.001 5.001 5.331 -0.330 RESID 30 (I): CA 59.890 59.890 59.309 0.581 RESID 30 (I): CB 38.220 38.220 40.633 -2.413 RESID 31 (V): N 124.770 124.770 123.279 1.491 RESID 31 (V): HA 4.874 4.874 4.703 0.171 RESID 31 (V): CA 58.941 58.941 60.281 -1.339 RESID 31 (V): CB 35.084 35.084 35.625 -0.541 RESID 32 (D): N 124.983 124.983 130.000 -5.017 RESID 32 (D): HA 5.369 5.369 4.857 0.512 RESID 32 (D): CA 54.018 54.018 52.285 1.733 RESID 32 (D): CB 42.325 42.325 43.550 -1.225 RESID 33 (V): N 127.010 127.010 126.443 0.567 RESID 33 (V): HA 4.155 4.155 5.300 -1.145 RESID 33 (V): CA 64.228 64.228 60.922 3.306 RESID 33 (V): CB 33.262 33.262 32.479 0.783 RESID 34 (M): N 126.236 126.236 127.404 -1.168 RESID 34 (M): HA 4.646 4.646 4.355 0.291 RESID 34 (M): CA 56.039 56.039 57.630 -1.591 RESID 34 (M): CB 35.364 35.364 33.204 2.160 RESID 35 (E): N 118.007 118.007 117.335 0.672 RESID 35 (E): HA 4.474 4.474 4.591 -0.117 RESID 35 (E): CA 55.556 55.556 55.367 0.188 RESID 35 (E): CB 33.470 33.470 33.230 0.240 RESID 36 (K): N 124.151 124.151 126.134 -1.983 RESID 36 (K): HA 4.361 4.361 5.025 -0.664 RESID 36 (K): CA 55.577 55.577 54.792 0.785 RESID 36 (K): CB 32.981 32.981 33.026 -0.045 RESID 37 (C): N 122.385 122.385 124.853 -2.468 RESID 37 (C): HA 4.592 4.592 4.464 0.128 RESID 37 (C): CA 58.377 58.377 60.193 -1.816 RESID 37 (C): CB 29.217 29.217 29.474 -0.257 RESID 38 (D): N 123.591 123.591 123.293 0.298 RESID 38 (D): HA 4.355 4.355 4.579 -0.224 RESID 38 (D): CA 56.755 56.755 56.541 0.214 RESID 38 (D): CB 40.300 40.300 41.124 -0.824 RESID 39 (D): N 117.190 117.190 118.211 -1.021 RESID 39 (D): HA 4.472 4.472 4.805 -0.333 RESID 39 (D): CA 53.216 53.216 53.629 -0.413 RESID 39 (D): CB 40.130 40.130 40.756 -0.626 RESID 40 (G): N 105.575 105.575 111.059 -5.484 RESID 40 (G): CA 44.975 44.975 44.768 0.207 RESID 41 (W): N 123.669 123.669 124.005 -0.336 RESID 41 (W): HA 4.057 4.057 4.400 -0.343 RESID 41 (W): CA 58.452 58.452 56.997 1.455 RESID 41 (W): CB 27.230 27.230 29.737 -2.507 RESID 42 (F): N 120.474 120.474 118.938 1.536 RESID 42 (F): HA 5.342 5.342 5.462 -0.120 RESID 42 (F): CA 51.448 51.448 55.536 -4.088 RESID 42 (F): CB 40.630 40.630 41.634 -1.004 RESID 43 (V): N 121.847 121.847 118.842 3.005 RESID 43 (V): HA 4.623 4.623 4.274 0.349 RESID 43 (V): CA 61.175 61.175 61.669 -0.493 RESID 43 (V): CB 34.518 34.518 32.785 1.734 RESID 44 (G): N 113.784 113.784 108.951 4.833 RESID 44 (G): CA 46.888 46.888 44.744 2.144 RESID 45 (T): N 112.652 112.652 117.322 -4.670 RESID 45 (T): HA 5.506 5.506 5.200 0.306 RESID 45 (T): CA 60.396 60.396 61.398 -1.002 RESID 45 (T): CB 71.151 71.151 71.163 -0.012 RESID 46 (S): N 119.945 119.945 119.472 0.473 RESID 46 (S): HA 4.496 4.496 4.626 -0.130 RESID 46 (S): CA 57.007 57.007 57.626 -0.619 RESID 46 (S): CB 63.816 63.816 64.073 -0.257 RESID 47 (R): N 128.825 128.825 127.763 1.062 RESID 47 (R): HA 4.217 4.217 4.056 0.161 RESID 47 (R): CA 59.482 59.482 59.207 0.275 RESID 47 (R): CB 29.995 29.995 30.047 -0.052 RESID 48 (R): N 118.813 118.813 117.448 1.365 RESID 48 (R): HA 4.216 4.216 4.344 -0.128 RESID 48 (R): CA 59.206 59.206 58.377 0.829 RESID 48 (R): CB 30.978 30.978 30.408 0.570 RESID 49 (T): N 105.015 105.015 111.977 -6.962 RESID 49 (T): HA 4.320 4.320 4.280 0.040 RESID 49 (T): CA 61.456 61.456 61.697 -0.241 RESID 49 (T): CB 70.527 70.527 69.167 1.360 RESID 50 (K): N 115.674 115.674 117.676 -2.002 RESID 50 (K): HA 4.045 4.045 3.931 0.114 RESID 50 (K): CA 57.858 57.858 57.354 0.504 RESID 50 (K): CB 29.040 29.040 29.677 -0.637 RESID 51 (Q): N 118.027 118.027 116.608 1.419 RESID 51 (Q): HA 4.402 4.402 4.212 0.190 RESID 51 (Q): CA 55.577 55.577 54.756 0.821 RESID 51 (Q): CB 29.802 29.802 31.317 -1.515 RESID 52 (F): N 122.149 122.149 119.927 2.222 RESID 52 (F): HA 5.577 5.577 5.449 0.128 RESID 52 (F): CA 55.515 55.515 57.100 -1.585 RESID 52 (F): CB 42.919 42.919 40.154 2.765 RESID 53 (G): N 113.270 113.270 112.566 0.704 RESID 53 (G): CA 45.554 45.554 44.292 1.262 RESID 54 (T): N 113.615 113.615 117.045 -3.430 RESID 54 (T): HA 6.034 6.034 5.067 0.967 RESID 54 (T): CA 57.841 57.841 61.043 -3.202 RESID 54 (T): CB 71.605 71.605 70.774 0.831 RESID 55 (F): N 123.708 123.708 121.541 2.167 RESID 55 (F): HA 4.850 4.850 5.088 -0.238 RESID 55 (F): CA 55.052 55.052 55.299 -0.247 RESID 55 (F): CB 37.218 37.218 38.971 -1.754 RESID 56 (P): HA 2.269 2.269 3.708 -1.439 RESID 56 (P): CA 61.844 61.844 62.317 -0.473 RESID 56 (P): CB 31.045 31.045 30.972 0.073 RESID 57 (G): N 112.583 112.583 109.640 2.943 RESID 57 (G): CA 44.596 44.596 44.566 0.030 RESID 58 (N): N 112.820 112.820 116.710 -3.890 RESID 58 (N): HA 4.623 4.623 4.692 -0.069 RESID 58 (N): CA 52.873 52.873 53.287 -0.414 RESID 58 (N): CB 35.033 35.033 38.580 -3.547 RESID 59 (Y): N 119.700 119.700 119.266 0.434 RESID 59 (Y): HA 4.656 4.656 4.573 0.083 RESID 59 (Y): CA 58.197 58.197 57.521 0.676 RESID 59 (Y): CB 37.501 37.501 40.169 -2.668 RESID 60 (V): N 108.984 108.984 118.576 -9.592 RESID 60 (V): HA 5.454 5.454 4.148 1.306 RESID 60 (V): CA 58.191 58.191 60.172 -1.982 RESID 60 (V): CB 36.682 36.682 34.422 2.260 RESID 61 (K): N 118.836 118.836 125.302 -6.466 RESID 61 (K): HA 5.247 5.247 5.033 0.214 RESID 61 (K): CA 52.652 52.652 52.951 -0.299 RESID 61 (K): CB 34.744 34.744 33.791 0.953 RESID 62 (P): HA 3.516 3.516 3.861 -0.345 RESID 62 (P): CA 62.930 62.930 63.017 -0.087 RESID 62 (P): CB 31.833 31.833 31.904 -0.071 RESID 63 (L): N 122.539 122.539 123.767 -1.228 RESID 63 (L): HA 4.194 4.194 4.166 0.028 RESID 63 (L): CA 54.689 54.689 55.545 -0.856 RESID 63 (L): CB 42.768 42.768 41.566 1.202 N HA C CA CB H RESID 3 (S): -2.719 0.171 ----- -1.715 0.407 ----- RESID 4 (Q): 0.265 -0.032 ----- 0.534 -0.141 ----- RESID 5 (D): -1.007 0.017 ----- 0.701 -0.289 ----- RESID 6 (L): -1.635 0.088 ----- 1.303 -0.508 ----- RESID 7 (F): 3.438 0.144 ----- 0.259 -0.613 ----- RESID 8 (S): 3.186 -0.127 ----- 1.277 -1.029 ----- RESID 9 (Y): 2.961 0.219 ----- -0.784 0.480 ----- RESID 10 (Q): -1.158 -0.118 ----- -0.210 -0.031 ----- RESID 11 (A): -0.308 0.158 ----- 1.694 -1.009 ----- RESID 12 (L): 2.172 0.018 ----- -1.766 1.808 ----- RESID 13 (Y): -1.757 0.021 ----- -2.059 1.032 ----- RESID 14 (S): -2.758 -0.389 ----- -0.480 0.318 ----- RESID 15 (Y): -2.988 -0.042 ----- 1.525 0.181 ----- RESID 16 (I): 1.694 -0.024 ----- -0.059 0.424 ----- RESID 17 (P): ----- -0.197 ----- 0.700 1.832 ----- RESID 18 (Q): -2.973 0.213 ----- -2.305 1.288 ----- RESID 19 (N): -2.361 -0.083 ----- -0.271 3.420 ----- RESID 20 (D): -0.581 -0.145 ----- -0.089 -0.375 ----- RESID 21 (D): -1.336 0.005 ----- -2.430 -1.630 ----- RESID 22 (E): 1.057 0.050 ----- -1.186 0.352 ----- RESID 23 (L): 3.390 -0.351 ----- -0.042 -0.061 ----- RESID 24 (E): -1.177 0.257 ----- -0.432 -0.728 ----- RESID 25 (L): -1.052 -0.057 ----- 0.450 -0.269 ----- RESID 26 (R): -1.044 -0.122 ----- 0.820 -1.013 ----- RESID 27 (D): -1.334 -0.811 ----- 0.893 -0.551 ----- RESID 28 (G): 2.053 ----- ----- -0.300 ----- ----- RESID 29 (D): 1.996 -0.456 ----- 2.546 -1.467 ----- RESID 30 (I): 0.285 -0.330 ----- 0.581 -2.413 ----- RESID 31 (V): 1.491 0.171 ----- -1.339 -0.541 ----- RESID 32 (D): -5.017 0.512 ----- 1.733 -1.225 ----- RESID 33 (V): 0.567 -1.145 ----- 3.306 0.783 ----- RESID 34 (M): -1.168 0.291 ----- -1.591 2.160 ----- RESID 35 (E): 0.672 -0.117 ----- 0.188 0.240 ----- RESID 36 (K): -1.983 -0.664 ----- 0.785 -0.045 ----- RESID 37 (C): -2.468 0.128 ----- -1.816 -0.257 ----- RESID 38 (D): 0.298 -0.224 ----- 0.214 -0.824 ----- RESID 39 (D): -1.021 -0.333 ----- -0.413 -0.626 ----- RESID 40 (G): -5.484 ----- ----- 0.207 ----- ----- RESID 41 (W): -0.336 -0.343 ----- 1.455 -2.507 ----- RESID 42 (F): 1.536 -0.120 ----- -4.088 -1.004 ----- RESID 43 (V): 3.005 0.349 ----- -0.493 1.734 ----- RESID 44 (G): 4.833 ----- ----- 2.144 ----- ----- RESID 45 (T): -4.670 0.306 ----- -1.002 -0.012 ----- RESID 46 (S): 0.473 -0.130 ----- -0.619 -0.257 ----- RESID 47 (R): 1.062 0.161 ----- 0.275 -0.052 ----- RESID 48 (R): 1.365 -0.128 ----- 0.829 0.570 ----- RESID 49 (T): -6.962 0.040 ----- -0.241 1.360 ----- RESID 50 (K): -2.002 0.114 ----- 0.504 -0.637 ----- RESID 51 (Q): 1.419 0.190 ----- 0.821 -1.515 ----- RESID 52 (F): 2.222 0.128 ----- -1.585 2.765 ----- RESID 53 (G): 0.704 ----- ----- 1.262 ----- ----- RESID 54 (T): -3.430 0.967 ----- -3.202 0.831 ----- RESID 55 (F): 2.167 -0.238 ----- -0.247 -1.754 ----- RESID 56 (P): ----- -1.439 ----- -0.473 0.073 ----- RESID 57 (G): 2.943 ----- ----- 0.030 ----- ----- RESID 58 (N): -3.890 -0.069 ----- -0.414 -3.547 ----- RESID 59 (Y): 0.434 0.083 ----- 0.676 -2.668 ----- RESID 60 (V): -9.592 1.306 ----- -1.982 2.260 ----- RESID 61 (K): -6.466 0.214 ----- -0.299 0.953 ----- RESID 62 (P): ----- -0.345 ----- -0.087 -0.071 ----- RESID 63 (L): -1.228 0.028 ----- -0.856 1.202 ----- DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 59 Average Difference: 0.547 +/- 2.834 ppm DATA CS_STAT_INFO HA RMS: 0.478 ppm Count: 62 Average Difference: 0.059 +/- 0.478 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.344 ppm Count: 62 Average Difference: 0.110 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 1.323 ppm Count: 57 Average Difference: 0.046 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.123 115.123 114.068 1.055 RESID 2 (T): HA 4.359 4.359 4.464 -0.105 RESID 2 (T): CA 61.918 61.918 61.841 0.077 RESID 2 (T): CB 70.007 70.007 68.189 1.818 RESID 3 (S): N 117.860 117.860 116.909 0.951 RESID 3 (S): HA 4.393 4.393 4.080 0.313 RESID 3 (S): CA 58.538 58.538 59.209 -0.671 RESID 3 (S): CB 63.865 63.865 63.691 0.173 RESID 4 (Q): N 121.904 121.904 121.023 0.881 RESID 4 (Q): HA 4.287 4.287 4.009 0.278 RESID 4 (Q): CA 55.929 55.929 56.689 -0.760 RESID 4 (Q): CB 29.431 29.431 27.752 1.679 RESID 5 (D): N 121.274 121.274 118.940 2.334 RESID 5 (D): HA 4.515 4.515 4.232 0.283 RESID 5 (D): CA 54.622 54.622 55.260 -0.638 RESID 5 (D): CB 41.180 41.180 40.608 0.572 RESID 6 (L): N 121.060 121.060 119.290 1.770 RESID 6 (L): HA 4.256 4.256 4.214 0.042 RESID 6 (L): CA 55.057 55.057 54.111 0.946 RESID 6 (L): CB 42.710 42.710 43.328 -0.618 RESID 7 (F): N 119.312 119.312 118.079 1.233 RESID 7 (F): HA 4.852 4.852 4.670 0.182 RESID 7 (F): CA 56.964 56.964 56.898 0.066 RESID 7 (F): CB 40.497 40.497 40.446 0.051 RESID 8 (S): N 117.645 117.645 114.016 3.629 RESID 8 (S): HA 5.341 5.341 5.120 0.221 RESID 8 (S): CA 58.530 58.530 57.118 1.412 RESID 8 (S): CB 64.615 64.615 65.222 -0.607 RESID 9 (Y): N 123.973 123.973 120.940 3.033 RESID 9 (Y): HA 5.071 5.071 4.895 0.176 RESID 9 (Y): CA 56.623 56.623 57.148 -0.525 RESID 9 (Y): CB 42.716 42.716 42.217 0.499 RESID 10 (Q): N 119.777 119.777 121.124 -1.347 RESID 10 (Q): HA 5.449 5.449 5.473 -0.024 RESID 10 (Q): CA 53.206 53.206 53.420 -0.214 RESID 10 (Q): CB 32.834 32.834 32.895 -0.061 RESID 11 (A): N 128.040 128.040 128.460 -0.420 RESID 11 (A): HA 4.674 4.674 4.407 0.267 RESID 11 (A): CA 52.798 52.798 51.117 1.681 RESID 11 (A): CB 19.060 19.060 19.839 -0.779 RESID 12 (L): N 126.475 126.475 124.996 1.479 RESID 12 (L): HA 3.959 3.959 4.107 -0.148 RESID 12 (L): CA 55.132 55.132 57.436 -2.304 RESID 12 (L): CB 43.791 43.791 42.119 1.672 RESID 13 (Y): N 112.484 112.484 110.397 2.087 RESID 13 (Y): HA 4.753 4.753 4.803 -0.050 RESID 13 (Y): CA 53.592 53.592 54.743 -1.151 RESID 13 (Y): CB 42.569 42.569 39.616 2.953 RESID 14 (S): N 113.568 113.568 115.229 -1.661 RESID 14 (S): HA 4.397 4.397 4.587 -0.190 RESID 14 (S): CA 58.401 58.401 58.317 0.084 RESID 14 (S): CB 64.028 64.028 64.061 -0.033 RESID 15 (Y): N 122.458 122.458 124.594 -2.136 RESID 15 (Y): HA 4.694 4.694 4.783 -0.089 RESID 15 (Y): CA 59.127 59.127 57.352 1.775 RESID 15 (Y): CB 42.084 42.084 42.168 -0.084 RESID 16 (I): N 129.002 129.002 126.359 2.643 RESID 16 (I): HA 4.333 4.333 4.360 -0.027 RESID 16 (I): CA 56.360 56.360 56.741 -0.381 RESID 16 (I): CB 37.998 37.998 37.626 0.372 RESID 17 (P): HA 4.375 4.375 4.598 -0.223 RESID 17 (P): CA 63.614 63.614 63.014 0.600 RESID 17 (P): CB 34.016 34.016 32.268 1.748 RESID 18 (Q): N 120.610 120.610 122.391 -1.781 RESID 18 (Q): HA 4.326 4.326 4.268 0.058 RESID 18 (Q): CA 54.774 54.774 56.313 -1.539 RESID 18 (Q): CB 30.867 30.867 30.020 0.847 RESID 19 (N): N 114.130 114.130 118.331 -4.201 RESID 19 (N): HA 4.877 4.877 4.963 -0.086 RESID 19 (N): CA 52.046 52.046 52.635 -0.589 RESID 19 (N): CB 44.116 44.116 41.125 2.991 RESID 20 (D): N 119.849 119.849 120.002 -0.153 RESID 20 (D): HA 4.409 4.409 4.490 -0.081 RESID 20 (D): CA 56.761 56.761 56.019 0.742 RESID 20 (D): CB 40.427 40.427 40.997 -0.570 RESID 21 (D): N 116.249 116.249 117.391 -1.142 RESID 21 (D): HA 4.716 4.716 4.580 0.136 RESID 21 (D): CA 52.903 52.903 55.700 -2.797 RESID 21 (D): CB 39.519 39.519 41.054 -1.535 RESID 22 (E): N 119.836 119.836 118.434 1.402 RESID 22 (E): HA 5.306 5.306 5.089 0.217 RESID 22 (E): CA 54.842 54.842 55.862 -1.020 RESID 22 (E): CB 31.813 31.813 30.988 0.825 RESID 23 (L): N 124.087 124.087 122.333 1.754 RESID 23 (L): HA 4.351 4.351 4.633 -0.282 RESID 23 (L): CA 53.197 53.197 53.629 -0.432 RESID 23 (L): CB 45.612 45.612 44.453 1.159 RESID 24 (E): N 122.201 122.201 124.848 -2.647 RESID 24 (E): HA 4.564 4.564 4.290 0.274 RESID 24 (E): CA 56.198 56.198 56.544 -0.346 RESID 24 (E): CB 29.835 29.835 30.105 -0.270 RESID 25 (L): N 125.205 125.205 128.333 -3.128 RESID 25 (L): HA 4.611 4.611 4.572 0.039 RESID 25 (L): CA 53.546 53.546 53.273 0.273 RESID 25 (L): CB 45.114 45.114 44.177 0.937 RESID 26 (R): N 124.847 124.847 125.784 -0.937 RESID 26 (R): HA 4.725 4.725 4.728 -0.003 RESID 26 (R): CA 54.196 54.196 52.894 1.302 RESID 26 (R): CB 32.565 32.565 32.963 -0.398 RESID 27 (D): N 121.325 121.325 120.904 0.421 RESID 27 (D): HA 3.429 3.429 4.197 -0.768 RESID 27 (D): CA 56.050 56.050 55.178 0.872 RESID 27 (D): CB 40.214 40.214 40.225 -0.011 RESID 28 (G): N 113.421 113.421 112.522 0.899 RESID 28 (G): CA 44.889 44.889 44.900 -0.011 RESID 29 (D): N 122.317 122.317 120.315 2.002 RESID 29 (D): HA 4.456 4.456 4.791 -0.335 RESID 29 (D): CA 55.528 55.528 53.886 1.643 RESID 29 (D): CB 41.558 41.558 43.122 -1.564 RESID 30 (I): N 121.394 121.394 122.076 -0.682 RESID 30 (I): HA 5.001 5.001 5.356 -0.355 RESID 30 (I): CA 59.890 59.890 59.730 0.160 RESID 30 (I): CB 38.220 38.220 39.887 -1.667 RESID 31 (V): N 124.770 124.770 125.974 -1.204 RESID 31 (V): HA 4.874 4.874 4.552 0.322 RESID 31 (V): CA 58.941 58.941 60.203 -1.262 RESID 31 (V): CB 35.084 35.084 35.753 -0.669 RESID 32 (D): N 124.983 124.983 128.507 -3.524 RESID 32 (D): HA 5.369 5.369 4.866 0.503 RESID 32 (D): CA 54.018 54.018 52.350 1.668 RESID 32 (D): CB 42.325 42.325 43.754 -1.429 RESID 33 (V): N 127.010 127.010 125.986 1.024 RESID 33 (V): HA 4.155 4.155 5.200 -1.045 RESID 33 (V): CA 64.228 64.228 61.278 2.950 RESID 33 (V): CB 33.262 33.262 32.370 0.892 RESID 34 (M): N 126.236 126.236 127.921 -1.685 RESID 34 (M): HA 4.646 4.646 4.477 0.169 RESID 34 (M): CA 56.039 56.039 56.001 0.038 RESID 34 (M): CB 35.364 35.364 33.091 2.273 RESID 35 (E): N 118.007 118.007 118.230 -0.223 RESID 35 (E): HA 4.474 4.474 4.596 -0.122 RESID 35 (E): CA 55.556 55.556 55.476 0.080 RESID 35 (E): CB 33.470 33.470 33.276 0.194 RESID 36 (K): N 124.151 124.151 126.327 -2.176 RESID 36 (K): HA 4.361 4.361 4.863 -0.502 RESID 36 (K): CA 55.577 55.577 55.788 -0.211 RESID 36 (K): CB 32.981 32.981 33.733 -0.753 RESID 37 (C): N 122.385 122.385 123.566 -1.181 RESID 37 (C): HA 4.592 4.592 4.611 -0.019 RESID 37 (C): CA 58.377 58.377 57.409 0.968 RESID 37 (C): CB 29.217 29.217 28.509 0.708 RESID 38 (D): N 123.591 123.591 125.010 -1.419 RESID 38 (D): HA 4.355 4.355 4.434 -0.079 RESID 38 (D): CA 56.755 56.755 56.680 0.075 RESID 38 (D): CB 40.300 40.300 40.935 -0.635 RESID 39 (D): N 117.190 117.190 117.516 -0.326 RESID 39 (D): HA 4.472 4.472 4.523 -0.051 RESID 39 (D): CA 53.216 53.216 54.359 -1.143 RESID 39 (D): CB 40.130 40.130 41.197 -1.067 RESID 40 (G): N 105.575 105.575 107.454 -1.879 RESID 40 (G): CA 44.975 44.975 44.585 0.390 RESID 41 (W): N 123.669 123.669 120.825 2.844 RESID 41 (W): HA 4.057 4.057 4.496 -0.439 RESID 41 (W): CA 58.452 58.452 55.016 3.437 RESID 41 (W): CB 27.230 27.230 29.736 -2.506 RESID 42 (F): N 120.474 120.474 117.892 2.582 RESID 42 (F): HA 5.342 5.342 5.473 -0.131 RESID 42 (F): CA 51.448 51.448 55.512 -4.064 RESID 42 (F): CB 40.630 40.630 41.766 -1.136 RESID 43 (V): N 121.847 121.847 120.056 1.791 RESID 43 (V): HA 4.623 4.623 4.230 0.393 RESID 43 (V): CA 61.175 61.175 62.172 -0.997 RESID 43 (V): CB 34.518 34.518 32.629 1.889 RESID 44 (G): N 113.784 113.784 110.428 3.356 RESID 44 (G): CA 46.888 46.888 44.433 2.455 RESID 45 (T): N 112.652 112.652 117.528 -4.876 RESID 45 (T): HA 5.506 5.506 5.299 0.207 RESID 45 (T): CA 60.396 60.396 61.234 -0.839 RESID 45 (T): CB 71.151 71.151 70.937 0.214 RESID 46 (S): N 119.945 119.945 120.673 -0.728 RESID 46 (S): HA 4.496 4.496 4.678 -0.182 RESID 46 (S): CA 57.007 57.007 57.438 -0.431 RESID 46 (S): CB 63.816 63.816 64.264 -0.449 RESID 47 (R): N 128.825 128.825 128.287 0.538 RESID 47 (R): HA 4.217 4.217 4.152 0.065 RESID 47 (R): CA 59.482 59.482 57.375 2.107 RESID 47 (R): CB 29.995 29.995 29.885 0.110 RESID 48 (R): N 118.813 118.813 117.442 1.371 RESID 48 (R): HA 4.216 4.216 4.356 -0.140 RESID 48 (R): CA 59.206 59.206 58.260 0.946 RESID 48 (R): CB 30.978 30.978 30.402 0.576 RESID 49 (T): N 105.015 105.015 111.768 -6.753 RESID 49 (T): HA 4.320 4.320 4.269 0.051 RESID 49 (T): CA 61.456 61.456 61.545 -0.089 RESID 49 (T): CB 70.527 70.527 69.163 1.364 RESID 50 (K): N 115.674 115.674 117.951 -2.277 RESID 50 (K): HA 4.045 4.045 3.961 0.084 RESID 50 (K): CA 57.858 57.858 57.386 0.472 RESID 50 (K): CB 29.040 29.040 29.370 -0.330 RESID 51 (Q): N 118.027 118.027 116.610 1.417 RESID 51 (Q): HA 4.402 4.402 4.200 0.202 RESID 51 (Q): CA 55.577 55.577 54.998 0.579 RESID 51 (Q): CB 29.802 29.802 30.449 -0.647 RESID 52 (F): N 122.149 122.149 119.019 3.130 RESID 52 (F): HA 5.577 5.577 5.360 0.217 RESID 52 (F): CA 55.515 55.515 56.717 -1.202 RESID 52 (F): CB 42.919 42.919 40.238 2.681 RESID 53 (G): N 113.270 113.270 112.435 0.835 RESID 53 (G): CA 45.554 45.554 44.211 1.343 RESID 54 (T): N 113.615 113.615 117.584 -3.969 RESID 54 (T): HA 6.034 6.034 5.074 0.960 RESID 54 (T): CA 57.841 57.841 60.800 -2.958 RESID 54 (T): CB 71.605 71.605 70.221 1.384 RESID 55 (F): N 123.708 123.708 122.171 1.537 RESID 55 (F): HA 4.850 4.850 5.013 -0.163 RESID 55 (F): CA 55.052 55.052 55.277 -0.225 RESID 55 (F): CB 37.218 37.218 38.468 -1.250 RESID 56 (P): HA 2.269 2.269 3.282 -1.013 RESID 56 (P): CA 61.844 61.844 62.810 -0.966 RESID 56 (P): CB 31.045 31.045 30.895 0.150 RESID 57 (G): N 112.583 112.583 109.614 2.969 RESID 57 (G): CA 44.596 44.596 45.531 -0.935 RESID 58 (N): N 112.820 112.820 117.203 -4.383 RESID 58 (N): HA 4.623 4.623 4.566 0.057 RESID 58 (N): CA 52.873 52.873 51.669 1.204 RESID 58 (N): CB 35.033 35.033 37.224 -2.191 RESID 59 (Y): N 119.700 119.700 118.107 1.593 RESID 59 (Y): HA 4.656 4.656 4.514 0.142 RESID 59 (Y): CA 58.197 58.197 57.487 0.710 RESID 59 (Y): CB 37.501 37.501 40.440 -2.939 RESID 60 (V): N 108.984 108.984 119.227 -10.243 RESID 60 (V): HA 5.454 5.454 4.115 1.339 RESID 60 (V): CA 58.191 58.191 59.707 -1.516 RESID 60 (V): CB 36.682 36.682 34.782 1.900 RESID 61 (K): N 118.836 118.836 123.816 -4.980 RESID 61 (K): HA 5.247 5.247 5.002 0.245 RESID 61 (K): CA 52.652 52.652 53.087 -0.435 RESID 61 (K): CB 34.744 34.744 33.482 1.262 RESID 62 (P): HA 3.516 3.516 4.051 -0.535 RESID 62 (P): CA 62.930 62.930 62.865 0.065 RESID 62 (P): CB 31.833 31.833 32.148 -0.315 RESID 63 (L): N 122.539 122.539 123.344 -0.805 RESID 63 (L): HA 4.194 4.194 4.116 0.078 RESID 63 (L): CA 54.689 54.689 55.183 -0.494 RESID 63 (L): CB 42.768 42.768 41.391 1.377 N HA C CA CB H RESID 3 (S): 0.951 0.313 ----- -0.671 0.173 ----- RESID 4 (Q): 0.881 0.278 ----- -0.760 1.679 ----- RESID 5 (D): 2.334 0.283 ----- -0.638 0.572 ----- RESID 6 (L): 1.770 0.042 ----- 0.946 -0.618 ----- RESID 7 (F): 1.233 0.182 ----- 0.066 0.051 ----- RESID 8 (S): 3.629 0.221 ----- 1.412 -0.607 ----- RESID 9 (Y): 3.033 0.176 ----- -0.525 0.499 ----- RESID 10 (Q): -1.347 -0.024 ----- -0.214 -0.061 ----- RESID 11 (A): -0.420 0.267 ----- 1.681 -0.779 ----- RESID 12 (L): 1.479 -0.148 ----- -2.304 1.672 ----- RESID 13 (Y): 2.087 -0.050 ----- -1.151 2.953 ----- RESID 14 (S): -1.661 -0.190 ----- 0.084 -0.033 ----- RESID 15 (Y): -2.136 -0.089 ----- 1.775 -0.084 ----- RESID 16 (I): 2.643 -0.027 ----- -0.381 0.372 ----- RESID 17 (P): ----- -0.223 ----- 0.600 1.748 ----- RESID 18 (Q): -1.781 0.058 ----- -1.539 0.847 ----- RESID 19 (N): -4.201 -0.086 ----- -0.589 2.991 ----- RESID 20 (D): -0.153 -0.081 ----- 0.742 -0.570 ----- RESID 21 (D): -1.142 0.136 ----- -2.797 -1.535 ----- RESID 22 (E): 1.402 0.217 ----- -1.020 0.825 ----- RESID 23 (L): 1.754 -0.282 ----- -0.432 1.159 ----- RESID 24 (E): -2.647 0.274 ----- -0.346 -0.270 ----- RESID 25 (L): -3.128 0.039 ----- 0.273 0.937 ----- RESID 26 (R): -0.937 -0.003 ----- 1.302 -0.398 ----- RESID 27 (D): 0.421 -0.768 ----- 0.872 -0.011 ----- RESID 28 (G): 0.899 ----- ----- -0.011 ----- ----- RESID 29 (D): 2.002 -0.335 ----- 1.643 -1.564 ----- RESID 30 (I): -0.682 -0.355 ----- 0.160 -1.667 ----- RESID 31 (V): -1.204 0.322 ----- -1.262 -0.669 ----- RESID 32 (D): -3.524 0.503 ----- 1.668 -1.429 ----- RESID 33 (V): 1.024 -1.045 ----- 2.950 0.892 ----- RESID 34 (M): -1.685 0.169 ----- 0.038 2.273 ----- RESID 35 (E): -0.223 -0.122 ----- 0.080 0.194 ----- RESID 36 (K): -2.176 -0.502 ----- -0.211 -0.753 ----- RESID 37 (C): -1.181 -0.019 ----- 0.968 0.708 ----- RESID 38 (D): -1.419 -0.079 ----- 0.075 -0.635 ----- RESID 39 (D): -0.326 -0.051 ----- -1.143 -1.067 ----- RESID 40 (G): -1.879 ----- ----- 0.390 ----- ----- RESID 41 (W): 2.844 -0.439 ----- 3.437 -2.506 ----- RESID 42 (F): 2.582 -0.131 ----- -4.064 -1.136 ----- RESID 43 (V): 1.791 0.393 ----- -0.997 1.889 ----- RESID 44 (G): 3.356 ----- ----- 2.455 ----- ----- RESID 45 (T): -4.876 0.207 ----- -0.839 0.214 ----- RESID 46 (S): -0.728 -0.182 ----- -0.431 -0.449 ----- RESID 47 (R): 0.538 0.065 ----- 2.107 0.110 ----- RESID 48 (R): 1.371 -0.140 ----- 0.946 0.576 ----- RESID 49 (T): -6.753 0.051 ----- -0.089 1.364 ----- RESID 50 (K): -2.277 0.084 ----- 0.472 -0.330 ----- RESID 51 (Q): 1.417 0.202 ----- 0.579 -0.647 ----- RESID 52 (F): 3.130 0.217 ----- -1.202 2.681 ----- RESID 53 (G): 0.835 ----- ----- 1.343 ----- ----- RESID 54 (T): -3.969 0.960 ----- -2.958 1.384 ----- RESID 55 (F): 1.537 -0.163 ----- -0.225 -1.250 ----- RESID 56 (P): ----- -1.013 ----- -0.966 0.150 ----- RESID 57 (G): 2.969 ----- ----- -0.935 ----- ----- RESID 58 (N): -4.383 0.057 ----- 1.204 -2.191 ----- RESID 59 (Y): 1.593 0.142 ----- 0.710 -2.939 ----- RESID 60 (V): -10.243 1.339 ----- -1.516 1.900 ----- RESID 61 (K): -4.980 0.245 ----- -0.435 1.262 ----- RESID 62 (P): ----- -0.535 ----- 0.065 -0.315 ----- RESID 63 (L): -0.805 0.078 ----- -0.494 1.377 ----- DATA CS_STAT_INFO N RMS: 2.719 ppm Count: 59 Average Difference: 0.344 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 62 Average Difference: 0.011 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 62 Average Difference: 0.000 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 1.325 ppm Count: 57 Average Difference: -0.189 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.123 115.123 119.522 -4.399 RESID 2 (T): HA 4.359 4.359 4.295 0.064 RESID 2 (T): CA 61.918 61.918 63.721 -1.803 RESID 2 (T): CB 70.007 70.007 68.674 1.333 RESID 3 (S): N 117.860 117.860 119.098 -1.238 RESID 3 (S): HA 4.393 4.393 4.062 0.331 RESID 3 (S): CA 58.538 58.538 59.645 -1.107 RESID 3 (S): CB 63.865 63.865 62.950 0.916 RESID 4 (Q): N 121.904 121.904 123.813 -1.909 RESID 4 (Q): HA 4.287 4.287 4.191 0.096 RESID 4 (Q): CA 55.929 55.929 56.953 -1.024 RESID 4 (Q): CB 29.431 29.431 28.741 0.690 RESID 5 (D): N 121.274 121.274 123.372 -2.098 RESID 5 (D): HA 4.515 4.515 4.454 0.061 RESID 5 (D): CA 54.622 54.622 53.571 1.051 RESID 5 (D): CB 41.180 41.180 41.244 -0.064 RESID 6 (L): N 121.060 121.060 119.331 1.729 RESID 6 (L): HA 4.256 4.256 3.956 0.300 RESID 6 (L): CA 55.057 55.057 54.516 0.541 RESID 6 (L): CB 42.710 42.710 42.741 -0.031 RESID 7 (F): N 119.312 119.312 116.664 2.648 RESID 7 (F): HA 4.852 4.852 4.791 0.061 RESID 7 (F): CA 56.964 56.964 56.740 0.224 RESID 7 (F): CB 40.497 40.497 40.522 -0.025 RESID 8 (S): N 117.645 117.645 115.515 2.130 RESID 8 (S): HA 5.341 5.341 5.246 0.095 RESID 8 (S): CA 58.530 58.530 57.590 0.940 RESID 8 (S): CB 64.615 64.615 64.489 0.126 RESID 9 (Y): N 123.973 123.973 121.749 2.224 RESID 9 (Y): HA 5.071 5.071 4.827 0.244 RESID 9 (Y): CA 56.623 56.623 57.258 -0.635 RESID 9 (Y): CB 42.716 42.716 42.183 0.533 RESID 10 (Q): N 119.777 119.777 121.152 -1.375 RESID 10 (Q): HA 5.449 5.449 5.566 -0.117 RESID 10 (Q): CA 53.206 53.206 53.422 -0.216 RESID 10 (Q): CB 32.834 32.834 32.823 0.011 RESID 11 (A): N 128.040 128.040 128.721 -0.681 RESID 11 (A): HA 4.674 4.674 4.432 0.242 RESID 11 (A): CA 52.798 52.798 51.067 1.731 RESID 11 (A): CB 19.060 19.060 19.872 -0.812 RESID 12 (L): N 126.475 126.475 125.264 1.211 RESID 12 (L): HA 3.959 3.959 4.135 -0.176 RESID 12 (L): CA 55.132 55.132 57.538 -2.406 RESID 12 (L): CB 43.791 43.791 42.046 1.745 RESID 13 (Y): N 112.484 112.484 110.400 2.084 RESID 13 (Y): HA 4.753 4.753 4.826 -0.073 RESID 13 (Y): CA 53.592 53.592 54.858 -1.266 RESID 13 (Y): CB 42.569 42.569 39.129 3.440 RESID 14 (S): N 113.568 113.568 115.975 -2.407 RESID 14 (S): HA 4.397 4.397 4.573 -0.176 RESID 14 (S): CA 58.401 58.401 58.973 -0.572 RESID 14 (S): CB 64.028 64.028 63.642 0.385 RESID 15 (Y): N 122.458 122.458 124.763 -2.305 RESID 15 (Y): HA 4.694 4.694 4.708 -0.014 RESID 15 (Y): CA 59.127 59.127 57.294 1.833 RESID 15 (Y): CB 42.084 42.084 41.895 0.188 RESID 16 (I): N 129.002 129.002 127.865 1.137 RESID 16 (I): HA 4.333 4.333 4.342 -0.009 RESID 16 (I): CA 56.360 56.360 56.294 0.066 RESID 16 (I): CB 37.998 37.998 38.136 -0.138 RESID 17 (P): HA 4.375 4.375 4.528 -0.153 RESID 17 (P): CA 63.614 63.614 62.698 0.916 RESID 17 (P): CB 34.016 34.016 32.036 1.980 RESID 18 (Q): N 120.610 120.610 123.563 -2.953 RESID 18 (Q): HA 4.326 4.326 4.070 0.256 RESID 18 (Q): CA 54.774 54.774 57.628 -2.854 RESID 18 (Q): CB 30.867 30.867 29.374 1.493 RESID 19 (N): N 114.130 114.130 115.787 -1.657 RESID 19 (N): HA 4.877 4.877 4.961 -0.084 RESID 19 (N): CA 52.046 52.046 51.882 0.164 RESID 19 (N): CB 44.116 44.116 40.006 4.110 RESID 20 (D): N 119.849 119.849 120.431 -0.582 RESID 20 (D): HA 4.409 4.409 4.522 -0.113 RESID 20 (D): CA 56.761 56.761 56.339 0.422 RESID 20 (D): CB 40.427 40.427 40.782 -0.355 RESID 21 (D): N 116.249 116.249 117.600 -1.351 RESID 21 (D): HA 4.716 4.716 4.630 0.086 RESID 21 (D): CA 52.903 52.903 55.911 -3.009 RESID 21 (D): CB 39.519 39.519 41.240 -1.721 RESID 22 (E): N 119.836 119.836 118.937 0.899 RESID 22 (E): HA 5.306 5.306 5.198 0.108 RESID 22 (E): CA 54.842 54.842 56.024 -1.182 RESID 22 (E): CB 31.813 31.813 31.284 0.529 RESID 23 (L): N 124.087 124.087 121.994 2.093 RESID 23 (L): HA 4.351 4.351 4.687 -0.336 RESID 23 (L): CA 53.197 53.197 53.600 -0.403 RESID 23 (L): CB 45.612 45.612 44.376 1.236 RESID 24 (E): N 122.201 122.201 124.619 -2.418 RESID 24 (E): HA 4.564 4.564 4.462 0.102 RESID 24 (E): CA 56.198 56.198 56.489 -0.291 RESID 24 (E): CB 29.835 29.835 30.096 -0.261 RESID 25 (L): N 125.205 125.205 127.941 -2.736 RESID 25 (L): HA 4.611 4.611 4.684 -0.073 RESID 25 (L): CA 53.546 53.546 53.096 0.450 RESID 25 (L): CB 45.114 45.114 44.946 0.168 RESID 26 (R): N 124.847 124.847 126.657 -1.810 RESID 26 (R): HA 4.725 4.725 4.774 -0.049 RESID 26 (R): CA 54.196 54.196 53.404 0.792 RESID 26 (R): CB 32.565 32.565 33.308 -0.743 RESID 27 (D): N 121.325 121.325 125.188 -3.863 RESID 27 (D): HA 3.429 3.429 4.109 -0.680 RESID 27 (D): CA 56.050 56.050 55.451 0.599 RESID 27 (D): CB 40.214 40.214 40.634 -0.420 RESID 28 (G): N 113.421 113.421 112.504 0.917 RESID 28 (G): CA 44.889 44.889 44.977 -0.088 RESID 29 (D): N 122.317 122.317 120.698 1.619 RESID 29 (D): HA 4.456 4.456 4.698 -0.242 RESID 29 (D): CA 55.528 55.528 54.492 1.036 RESID 29 (D): CB 41.558 41.558 42.751 -1.193 RESID 30 (I): N 121.394 121.394 122.116 -0.722 RESID 30 (I): HA 5.001 5.001 5.315 -0.314 RESID 30 (I): CA 59.890 59.890 59.854 0.036 RESID 30 (I): CB 38.220 38.220 39.824 -1.604 RESID 31 (V): N 124.770 124.770 126.857 -2.087 RESID 31 (V): HA 4.874 4.874 4.605 0.269 RESID 31 (V): CA 58.941 58.941 60.241 -1.300 RESID 31 (V): CB 35.084 35.084 35.660 -0.577 RESID 32 (D): N 124.983 124.983 130.092 -5.109 RESID 32 (D): HA 5.369 5.369 4.940 0.429 RESID 32 (D): CA 54.018 54.018 52.184 1.834 RESID 32 (D): CB 42.325 42.325 43.659 -1.334 RESID 33 (V): N 127.010 127.010 125.541 1.469 RESID 33 (V): HA 4.155 4.155 4.868 -0.713 RESID 33 (V): CA 64.228 64.228 61.791 2.437 RESID 33 (V): CB 33.262 33.262 32.512 0.750 RESID 34 (M): N 126.236 126.236 126.341 -0.105 RESID 34 (M): HA 4.646 4.646 4.585 0.061 RESID 34 (M): CA 56.039 56.039 55.775 0.264 RESID 34 (M): CB 35.364 35.364 33.077 2.287 RESID 35 (E): N 118.007 118.007 117.826 0.181 RESID 35 (E): HA 4.474 4.474 4.518 -0.044 RESID 35 (E): CA 55.556 55.556 55.588 -0.032 RESID 35 (E): CB 33.470 33.470 32.847 0.623 RESID 36 (K): N 124.151 124.151 126.068 -1.917 RESID 36 (K): HA 4.361 4.361 4.824 -0.463 RESID 36 (K): CA 55.577 55.577 55.937 -0.360 RESID 36 (K): CB 32.981 32.981 33.270 -0.289 RESID 37 (C): N 122.385 122.385 124.425 -2.040 RESID 37 (C): HA 4.592 4.592 4.582 0.010 RESID 37 (C): CA 58.377 58.377 57.522 0.855 RESID 37 (C): CB 29.217 29.217 28.026 1.192 RESID 38 (D): N 123.591 123.591 125.281 -1.690 RESID 38 (D): HA 4.355 4.355 4.335 0.020 RESID 38 (D): CA 56.755 56.755 56.784 -0.029 RESID 38 (D): CB 40.300 40.300 41.095 -0.795 RESID 39 (D): N 117.190 117.190 117.179 0.011 RESID 39 (D): HA 4.472 4.472 4.451 0.021 RESID 39 (D): CA 53.216 53.216 54.494 -1.278 RESID 39 (D): CB 40.130 40.130 40.948 -0.818 RESID 40 (G): N 105.575 105.575 106.083 -0.508 RESID 40 (G): CA 44.975 44.975 44.583 0.392 RESID 41 (W): N 123.669 123.669 119.994 3.675 RESID 41 (W): HA 4.057 4.057 4.549 -0.492 RESID 41 (W): CA 58.452 58.452 54.616 3.836 RESID 41 (W): CB 27.230 27.230 30.381 -3.151 RESID 42 (F): N 120.474 120.474 116.462 4.012 RESID 42 (F): HA 5.342 5.342 5.315 0.027 RESID 42 (F): CA 51.448 51.448 55.742 -4.294 RESID 42 (F): CB 40.630 40.630 41.317 -0.687 RESID 43 (V): N 121.847 121.847 119.255 2.592 RESID 43 (V): HA 4.623 4.623 4.206 0.417 RESID 43 (V): CA 61.175 61.175 61.584 -0.409 RESID 43 (V): CB 34.518 34.518 32.686 1.832 RESID 44 (G): N 113.784 113.784 109.426 4.358 RESID 44 (G): CA 46.888 46.888 45.151 1.737 RESID 45 (T): N 112.652 112.652 117.431 -4.779 RESID 45 (T): HA 5.506 5.506 5.307 0.199 RESID 45 (T): CA 60.396 60.396 61.164 -0.768 RESID 45 (T): CB 71.151 71.151 70.868 0.283 RESID 46 (S): N 119.945 119.945 121.052 -1.107 RESID 46 (S): HA 4.496 4.496 4.530 -0.034 RESID 46 (S): CA 57.007 57.007 57.019 -0.012 RESID 46 (S): CB 63.816 63.816 64.052 -0.236 RESID 47 (R): N 128.825 128.825 128.416 0.409 RESID 47 (R): HA 4.217 4.217 4.254 -0.037 RESID 47 (R): CA 59.482 59.482 58.099 1.383 RESID 47 (R): CB 29.995 29.995 30.161 -0.166 RESID 48 (R): N 118.813 118.813 117.145 1.668 RESID 48 (R): HA 4.216 4.216 4.289 -0.073 RESID 48 (R): CA 59.206 59.206 57.951 1.255 RESID 48 (R): CB 30.978 30.978 30.193 0.785 RESID 49 (T): N 105.015 105.015 111.615 -6.600 RESID 49 (T): HA 4.320 4.320 4.482 -0.162 RESID 49 (T): CA 61.456 61.456 61.074 0.382 RESID 49 (T): CB 70.527 70.527 70.118 0.409 RESID 50 (K): N 115.674 115.674 118.679 -3.005 RESID 50 (K): HA 4.045 4.045 3.915 0.130 RESID 50 (K): CA 57.858 57.858 57.530 0.328 RESID 50 (K): CB 29.040 29.040 29.720 -0.680 RESID 51 (Q): N 118.027 118.027 116.445 1.582 RESID 51 (Q): HA 4.402 4.402 4.267 0.135 RESID 51 (Q): CA 55.577 55.577 55.747 -0.170 RESID 51 (Q): CB 29.802 29.802 30.484 -0.682 RESID 52 (F): N 122.149 122.149 120.003 2.146 RESID 52 (F): HA 5.577 5.577 5.398 0.179 RESID 52 (F): CA 55.515 55.515 57.121 -1.606 RESID 52 (F): CB 42.919 42.919 39.942 2.977 RESID 53 (G): N 113.270 113.270 112.312 0.958 RESID 53 (G): CA 45.554 45.554 44.214 1.340 RESID 54 (T): N 113.615 113.615 117.785 -4.170 RESID 54 (T): HA 6.034 6.034 5.261 0.773 RESID 54 (T): CA 57.841 57.841 60.589 -2.748 RESID 54 (T): CB 71.605 71.605 70.323 1.282 RESID 55 (F): N 123.708 123.708 121.863 1.845 RESID 55 (F): HA 4.850 4.850 4.721 0.129 RESID 55 (F): CA 55.052 55.052 55.078 -0.026 RESID 55 (F): CB 37.218 37.218 38.138 -0.920 RESID 56 (P): HA 2.269 2.269 3.463 -1.194 RESID 56 (P): CA 61.844 61.844 62.561 -0.717 RESID 56 (P): CB 31.045 31.045 31.015 0.030 RESID 57 (G): N 112.583 112.583 109.619 2.964 RESID 57 (G): CA 44.596 44.596 45.216 -0.620 RESID 58 (N): N 112.820 112.820 117.309 -4.489 RESID 58 (N): HA 4.623 4.623 4.685 -0.062 RESID 58 (N): CA 52.873 52.873 53.195 -0.322 RESID 58 (N): CB 35.033 35.033 38.479 -3.446 RESID 59 (Y): N 119.700 119.700 119.347 0.353 RESID 59 (Y): HA 4.656 4.656 4.579 0.077 RESID 59 (Y): CA 58.197 58.197 57.277 0.920 RESID 59 (Y): CB 37.501 37.501 40.013 -2.512 RESID 60 (V): N 108.984 108.984 118.558 -9.574 RESID 60 (V): HA 5.454 5.454 4.115 1.339 RESID 60 (V): CA 58.191 58.191 59.733 -1.542 RESID 60 (V): CB 36.682 36.682 34.614 2.068 RESID 61 (K): N 118.836 118.836 124.305 -5.469 RESID 61 (K): HA 5.247 5.247 5.027 0.220 RESID 61 (K): CA 52.652 52.652 52.967 -0.315 RESID 61 (K): CB 34.744 34.744 33.343 1.401 RESID 62 (P): HA 3.516 3.516 3.765 -0.249 RESID 62 (P): CA 62.930 62.930 62.850 0.080 RESID 62 (P): CB 31.833 31.833 31.739 0.094 RESID 63 (L): N 122.539 122.539 122.906 -0.367 RESID 63 (L): HA 4.194 4.194 4.157 0.037 RESID 63 (L): CA 54.689 54.689 55.599 -0.910 RESID 63 (L): CB 42.768 42.768 42.548 0.220 N HA C CA CB H RESID 3 (S): -1.238 0.331 ----- -1.107 0.916 ----- RESID 4 (Q): -1.909 0.096 ----- -1.024 0.690 ----- RESID 5 (D): -2.098 0.061 ----- 1.051 -0.064 ----- RESID 6 (L): 1.729 0.300 ----- 0.541 -0.031 ----- RESID 7 (F): 2.648 0.061 ----- 0.224 -0.025 ----- RESID 8 (S): 2.130 0.095 ----- 0.940 0.126 ----- RESID 9 (Y): 2.224 0.244 ----- -0.635 0.533 ----- RESID 10 (Q): -1.375 -0.117 ----- -0.216 0.011 ----- RESID 11 (A): -0.681 0.242 ----- 1.731 -0.812 ----- RESID 12 (L): 1.211 -0.176 ----- -2.406 1.745 ----- RESID 13 (Y): 2.084 -0.073 ----- -1.266 3.440 ----- RESID 14 (S): -2.407 -0.176 ----- -0.572 0.385 ----- RESID 15 (Y): -2.305 -0.014 ----- 1.833 0.188 ----- RESID 16 (I): 1.137 -0.009 ----- 0.066 -0.138 ----- RESID 17 (P): ----- -0.153 ----- 0.916 1.980 ----- RESID 18 (Q): -2.953 0.256 ----- -2.854 1.493 ----- RESID 19 (N): -1.657 -0.084 ----- 0.164 4.110 ----- RESID 20 (D): -0.582 -0.113 ----- 0.422 -0.355 ----- RESID 21 (D): -1.351 0.086 ----- -3.009 -1.721 ----- RESID 22 (E): 0.899 0.108 ----- -1.182 0.529 ----- RESID 23 (L): 2.093 -0.336 ----- -0.403 1.236 ----- RESID 24 (E): -2.418 0.102 ----- -0.291 -0.261 ----- RESID 25 (L): -2.736 -0.073 ----- 0.450 0.168 ----- RESID 26 (R): -1.810 -0.049 ----- 0.792 -0.743 ----- RESID 27 (D): -3.863 -0.680 ----- 0.599 -0.420 ----- RESID 28 (G): 0.917 ----- ----- -0.088 ----- ----- RESID 29 (D): 1.619 -0.242 ----- 1.036 -1.193 ----- RESID 30 (I): -0.722 -0.314 ----- 0.036 -1.604 ----- RESID 31 (V): -2.087 0.269 ----- -1.300 -0.577 ----- RESID 32 (D): -5.109 0.429 ----- 1.834 -1.334 ----- RESID 33 (V): 1.469 -0.713 ----- 2.437 0.750 ----- RESID 34 (M): -0.105 0.061 ----- 0.264 2.287 ----- RESID 35 (E): 0.181 -0.044 ----- -0.032 0.623 ----- RESID 36 (K): -1.917 -0.463 ----- -0.360 -0.289 ----- RESID 37 (C): -2.040 0.010 ----- 0.855 1.192 ----- RESID 38 (D): -1.690 0.020 ----- -0.029 -0.795 ----- RESID 39 (D): 0.011 0.021 ----- -1.278 -0.818 ----- RESID 40 (G): -0.508 ----- ----- 0.392 ----- ----- RESID 41 (W): 3.675 -0.492 ----- 3.836 -3.151 ----- RESID 42 (F): 4.012 0.027 ----- -4.294 -0.687 ----- RESID 43 (V): 2.592 0.417 ----- -0.409 1.832 ----- RESID 44 (G): 4.358 ----- ----- 1.737 ----- ----- RESID 45 (T): -4.779 0.199 ----- -0.768 0.283 ----- RESID 46 (S): -1.107 -0.034 ----- -0.012 -0.236 ----- RESID 47 (R): 0.409 -0.037 ----- 1.383 -0.166 ----- RESID 48 (R): 1.668 -0.073 ----- 1.255 0.785 ----- RESID 49 (T): -6.600 -0.162 ----- 0.382 0.409 ----- RESID 50 (K): -3.005 0.130 ----- 0.328 -0.680 ----- RESID 51 (Q): 1.582 0.135 ----- -0.170 -0.682 ----- RESID 52 (F): 2.146 0.179 ----- -1.606 2.977 ----- RESID 53 (G): 0.958 ----- ----- 1.340 ----- ----- RESID 54 (T): -4.170 0.773 ----- -2.748 1.282 ----- RESID 55 (F): 1.845 0.129 ----- -0.026 -0.920 ----- RESID 56 (P): ----- -1.194 ----- -0.717 0.030 ----- RESID 57 (G): 2.964 ----- ----- -0.620 ----- ----- RESID 58 (N): -4.489 -0.062 ----- -0.322 -3.446 ----- RESID 59 (Y): 0.353 0.077 ----- 0.920 -2.512 ----- RESID 60 (V): -9.574 1.339 ----- -1.542 2.068 ----- RESID 61 (K): -5.469 0.220 ----- -0.315 1.401 ----- RESID 62 (P): ----- -0.249 ----- 0.080 0.094 ----- RESID 63 (L): -0.367 0.037 ----- -0.910 0.220 ----- DATA CS_STAT_INFO N RMS: 2.857 ppm Count: 59 Average Difference: 0.688 +/- 2.796 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 62 Average Difference: 0.009 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.368 ppm Count: 62 Average Difference: 0.104 +/- 1.375 ppm DATA CS_STAT_INFO CB RMS: 1.417 ppm Count: 57 Average Difference: -0.201 +/- 1.415 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.123 115.123 111.946 3.177 RESID 2 (T): HA 4.359 4.359 3.904 0.455 RESID 2 (T): CA 61.918 61.918 64.705 -2.787 RESID 2 (T): CB 70.007 70.007 67.752 2.255 RESID 3 (S): N 117.860 117.860 118.947 -1.087 RESID 3 (S): HA 4.393 4.393 4.458 -0.065 RESID 3 (S): CA 58.538 58.538 59.654 -1.115 RESID 3 (S): CB 63.865 63.865 63.724 0.141 RESID 4 (Q): N 121.904 121.904 121.297 0.607 RESID 4 (Q): HA 4.287 4.287 4.345 -0.058 RESID 4 (Q): CA 55.929 55.929 56.077 -0.148 RESID 4 (Q): CB 29.431 29.431 29.534 -0.103 RESID 5 (D): N 121.274 121.274 123.806 -2.532 RESID 5 (D): HA 4.515 4.515 4.783 -0.268 RESID 5 (D): CA 54.622 54.622 53.012 1.610 RESID 5 (D): CB 41.180 41.180 42.634 -1.454 RESID 6 (L): N 121.060 121.060 122.098 -1.038 RESID 6 (L): HA 4.256 4.256 4.420 -0.164 RESID 6 (L): CA 55.057 55.057 54.131 0.926 RESID 6 (L): CB 42.710 42.710 43.263 -0.553 RESID 7 (F): N 119.312 119.312 119.447 -0.135 RESID 7 (F): HA 4.852 4.852 4.688 0.164 RESID 7 (F): CA 56.964 56.964 56.272 0.692 RESID 7 (F): CB 40.497 40.497 40.485 0.012 RESID 8 (S): N 117.645 117.645 114.899 2.746 RESID 8 (S): HA 5.341 5.341 5.356 -0.015 RESID 8 (S): CA 58.530 58.530 57.251 1.279 RESID 8 (S): CB 64.615 64.615 65.806 -1.192 RESID 9 (Y): N 123.973 123.973 120.365 3.608 RESID 9 (Y): HA 5.071 5.071 4.812 0.259 RESID 9 (Y): CA 56.623 56.623 57.007 -0.384 RESID 9 (Y): CB 42.716 42.716 41.916 0.800 RESID 10 (Q): N 119.777 119.777 121.309 -1.532 RESID 10 (Q): HA 5.449 5.449 5.345 0.104 RESID 10 (Q): CA 53.206 53.206 53.632 -0.426 RESID 10 (Q): CB 32.834 32.834 32.773 0.061 RESID 11 (A): N 128.040 128.040 128.554 -0.514 RESID 11 (A): HA 4.674 4.674 4.483 0.191 RESID 11 (A): CA 52.798 52.798 51.124 1.674 RESID 11 (A): CB 19.060 19.060 20.032 -0.972 RESID 12 (L): N 126.475 126.475 124.531 1.944 RESID 12 (L): HA 3.959 3.959 4.115 -0.156 RESID 12 (L): CA 55.132 55.132 57.631 -2.499 RESID 12 (L): CB 43.791 43.791 42.074 1.717 RESID 13 (Y): N 112.484 112.484 110.344 2.140 RESID 13 (Y): HA 4.753 4.753 4.845 -0.092 RESID 13 (Y): CA 53.592 53.592 54.605 -1.013 RESID 13 (Y): CB 42.569 42.569 39.903 2.667 RESID 14 (S): N 113.568 113.568 115.124 -1.556 RESID 14 (S): HA 4.397 4.397 4.669 -0.272 RESID 14 (S): CA 58.401 58.401 57.934 0.467 RESID 14 (S): CB 64.028 64.028 63.708 0.320 RESID 15 (Y): N 122.458 122.458 125.133 -2.675 RESID 15 (Y): HA 4.694 4.694 4.709 -0.015 RESID 15 (Y): CA 59.127 59.127 57.069 2.058 RESID 15 (Y): CB 42.084 42.084 41.947 0.137 RESID 16 (I): N 129.002 129.002 126.323 2.679 RESID 16 (I): HA 4.333 4.333 4.327 0.006 RESID 16 (I): CA 56.360 56.360 56.693 -0.333 RESID 16 (I): CB 37.998 37.998 37.761 0.237 RESID 17 (P): HA 4.375 4.375 4.628 -0.253 RESID 17 (P): CA 63.614 63.614 62.702 0.912 RESID 17 (P): CB 34.016 34.016 32.255 1.761 RESID 18 (Q): N 120.610 120.610 123.360 -2.750 RESID 18 (Q): HA 4.326 4.326 4.116 0.210 RESID 18 (Q): CA 54.774 54.774 56.975 -2.201 RESID 18 (Q): CB 30.867 30.867 29.401 1.466 RESID 19 (N): N 114.130 114.130 116.878 -2.748 RESID 19 (N): HA 4.877 4.877 4.934 -0.057 RESID 19 (N): CA 52.046 52.046 51.882 0.164 RESID 19 (N): CB 44.116 44.116 40.984 3.131 RESID 20 (D): N 119.849 119.849 119.190 0.659 RESID 20 (D): HA 4.409 4.409 4.472 -0.063 RESID 20 (D): CA 56.761 56.761 55.633 1.128 RESID 20 (D): CB 40.427 40.427 40.514 -0.087 RESID 21 (D): N 116.249 116.249 119.101 -2.852 RESID 21 (D): HA 4.716 4.716 4.551 0.165 RESID 21 (D): CA 52.903 52.903 56.182 -3.279 RESID 21 (D): CB 39.519 39.519 41.053 -1.534 RESID 22 (E): N 119.836 119.836 118.682 1.154 RESID 22 (E): HA 5.306 5.306 5.014 0.292 RESID 22 (E): CA 54.842 54.842 56.003 -1.161 RESID 22 (E): CB 31.813 31.813 31.279 0.534 RESID 23 (L): N 124.087 124.087 121.450 2.637 RESID 23 (L): HA 4.351 4.351 4.692 -0.341 RESID 23 (L): CA 53.197 53.197 53.462 -0.265 RESID 23 (L): CB 45.612 45.612 45.004 0.608 RESID 24 (E): N 122.201 122.201 124.332 -2.131 RESID 24 (E): HA 4.564 4.564 4.280 0.284 RESID 24 (E): CA 56.198 56.198 56.379 -0.181 RESID 24 (E): CB 29.835 29.835 30.065 -0.230 RESID 25 (L): N 125.205 125.205 128.206 -3.001 RESID 25 (L): HA 4.611 4.611 4.663 -0.052 RESID 25 (L): CA 53.546 53.546 52.792 0.754 RESID 25 (L): CB 45.114 45.114 44.831 0.283 RESID 26 (R): N 124.847 124.847 125.286 -0.439 RESID 26 (R): HA 4.725 4.725 4.635 0.090 RESID 26 (R): CA 54.196 54.196 53.697 0.499 RESID 26 (R): CB 32.565 32.565 33.499 -0.934 RESID 27 (D): N 121.325 121.325 121.943 -0.618 RESID 27 (D): HA 3.429 3.429 4.438 -1.009 RESID 27 (D): CA 56.050 56.050 55.095 0.955 RESID 27 (D): CB 40.214 40.214 40.474 -0.260 RESID 28 (G): N 113.421 113.421 109.622 3.799 RESID 28 (G): CA 44.889 44.889 45.524 -0.635 RESID 29 (D): N 122.317 122.317 120.089 2.228 RESID 29 (D): HA 4.456 4.456 4.884 -0.428 RESID 29 (D): CA 55.528 55.528 52.339 3.189 RESID 29 (D): CB 41.558 41.558 42.870 -1.312 RESID 30 (I): N 121.394 121.394 123.153 -1.759 RESID 30 (I): HA 5.001 5.001 5.201 -0.200 RESID 30 (I): CA 59.890 59.890 60.100 -0.210 RESID 30 (I): CB 38.220 38.220 39.531 -1.311 RESID 31 (V): N 124.770 124.770 127.170 -2.400 RESID 31 (V): HA 4.874 4.874 4.608 0.266 RESID 31 (V): CA 58.941 58.941 60.002 -1.061 RESID 31 (V): CB 35.084 35.084 35.583 -0.499 RESID 32 (D): N 124.983 124.983 130.274 -5.291 RESID 32 (D): HA 5.369 5.369 5.085 0.284 RESID 32 (D): CA 54.018 54.018 53.555 0.463 RESID 32 (D): CB 42.325 42.325 43.687 -1.362 RESID 33 (V): N 127.010 127.010 123.876 3.134 RESID 33 (V): HA 4.155 4.155 4.776 -0.621 RESID 33 (V): CA 64.228 64.228 61.701 2.527 RESID 33 (V): CB 33.262 33.262 32.405 0.857 RESID 34 (M): N 126.236 126.236 126.325 -0.089 RESID 34 (M): HA 4.646 4.646 4.587 0.059 RESID 34 (M): CA 56.039 56.039 56.621 -0.582 RESID 34 (M): CB 35.364 35.364 33.222 2.142 RESID 35 (E): N 118.007 118.007 118.845 -0.838 RESID 35 (E): HA 4.474 4.474 4.617 -0.143 RESID 35 (E): CA 55.556 55.556 55.584 -0.028 RESID 35 (E): CB 33.470 33.470 33.110 0.360 RESID 36 (K): N 124.151 124.151 125.187 -1.036 RESID 36 (K): HA 4.361 4.361 4.845 -0.484 RESID 36 (K): CA 55.577 55.577 55.188 0.389 RESID 36 (K): CB 32.981 32.981 34.265 -1.284 RESID 37 (C): N 122.385 122.385 123.331 -0.946 RESID 37 (C): HA 4.592 4.592 4.452 0.140 RESID 37 (C): CA 58.377 58.377 58.336 0.041 RESID 37 (C): CB 29.217 29.217 27.814 1.403 RESID 38 (D): N 123.591 123.591 122.820 0.771 RESID 38 (D): HA 4.355 4.355 4.389 -0.034 RESID 38 (D): CA 56.755 56.755 56.086 0.669 RESID 38 (D): CB 40.300 40.300 41.250 -0.950 RESID 39 (D): N 117.190 117.190 115.964 1.226 RESID 39 (D): HA 4.472 4.472 4.611 -0.139 RESID 39 (D): CA 53.216 53.216 53.990 -0.774 RESID 39 (D): CB 40.130 40.130 40.973 -0.843 RESID 40 (G): N 105.575 105.575 110.537 -4.962 RESID 40 (G): CA 44.975 44.975 45.075 -0.100 RESID 41 (W): N 123.669 123.669 121.152 2.517 RESID 41 (W): HA 4.057 4.057 4.407 -0.350 RESID 41 (W): CA 58.452 58.452 55.634 2.818 RESID 41 (W): CB 27.230 27.230 31.114 -3.884 RESID 42 (F): N 120.474 120.474 114.868 5.606 RESID 42 (F): HA 5.342 5.342 5.364 -0.022 RESID 42 (F): CA 51.448 51.448 55.753 -4.305 RESID 42 (F): CB 40.630 40.630 41.492 -0.862 RESID 43 (V): N 121.847 121.847 119.734 2.113 RESID 43 (V): HA 4.623 4.623 4.238 0.385 RESID 43 (V): CA 61.175 61.175 61.810 -0.635 RESID 43 (V): CB 34.518 34.518 32.837 1.681 RESID 44 (G): N 113.784 113.784 108.134 5.650 RESID 44 (G): CA 46.888 46.888 45.120 1.768 RESID 45 (T): N 112.652 112.652 116.847 -4.195 RESID 45 (T): HA 5.506 5.506 5.000 0.506 RESID 45 (T): CA 60.396 60.396 61.309 -0.913 RESID 45 (T): CB 71.151 71.151 70.374 0.777 RESID 46 (S): N 119.945 119.945 120.904 -0.959 RESID 46 (S): HA 4.496 4.496 4.592 -0.096 RESID 46 (S): CA 57.007 57.007 57.139 -0.132 RESID 46 (S): CB 63.816 63.816 64.219 -0.403 RESID 47 (R): N 128.825 128.825 128.426 0.399 RESID 47 (R): HA 4.217 4.217 4.264 -0.047 RESID 47 (R): CA 59.482 59.482 56.511 2.971 RESID 47 (R): CB 29.995 29.995 29.912 0.083 RESID 48 (R): N 118.813 118.813 119.005 -0.192 RESID 48 (R): HA 4.216 4.216 4.287 -0.071 RESID 48 (R): CA 59.206 59.206 58.660 0.546 RESID 48 (R): CB 30.978 30.978 30.586 0.392 RESID 49 (T): N 105.015 105.015 111.217 -6.202 RESID 49 (T): HA 4.320 4.320 4.401 -0.081 RESID 49 (T): CA 61.456 61.456 60.950 0.506 RESID 49 (T): CB 70.527 70.527 69.135 1.392 RESID 50 (K): N 115.674 115.674 118.981 -3.307 RESID 50 (K): HA 4.045 4.045 3.996 0.049 RESID 50 (K): CA 57.858 57.858 57.519 0.339 RESID 50 (K): CB 29.040 29.040 29.312 -0.272 RESID 51 (Q): N 118.027 118.027 116.591 1.436 RESID 51 (Q): HA 4.402 4.402 4.608 -0.206 RESID 51 (Q): CA 55.577 55.577 54.655 0.922 RESID 51 (Q): CB 29.802 29.802 30.988 -1.186 RESID 52 (F): N 122.149 122.149 119.119 3.030 RESID 52 (F): HA 5.577 5.577 5.301 0.276 RESID 52 (F): CA 55.515 55.515 56.750 -1.235 RESID 52 (F): CB 42.919 42.919 40.251 2.668 RESID 53 (G): N 113.270 113.270 112.607 0.663 RESID 53 (G): CA 45.554 45.554 44.127 1.427 RESID 54 (T): N 113.615 113.615 116.736 -3.121 RESID 54 (T): HA 6.034 6.034 4.949 1.085 RESID 54 (T): CA 57.841 57.841 60.837 -2.996 RESID 54 (T): CB 71.605 71.605 70.227 1.379 RESID 55 (F): N 123.708 123.708 120.503 3.205 RESID 55 (F): HA 4.850 4.850 4.819 0.031 RESID 55 (F): CA 55.052 55.052 55.526 -0.474 RESID 55 (F): CB 37.218 37.218 38.019 -0.801 RESID 56 (P): HA 2.269 2.269 4.599 -2.330 RESID 56 (P): CA 61.844 61.844 63.793 -1.949 RESID 56 (P): CB 31.045 31.045 31.418 -0.373 RESID 57 (G): N 112.583 112.583 110.130 2.453 RESID 57 (G): CA 44.596 44.596 45.712 -1.116 RESID 58 (N): N 112.820 112.820 116.216 -3.396 RESID 58 (N): HA 4.623 4.623 4.641 -0.018 RESID 58 (N): CA 52.873 52.873 52.728 0.145 RESID 58 (N): CB 35.033 35.033 36.701 -1.668 RESID 59 (Y): N 119.700 119.700 119.744 -0.044 RESID 59 (Y): HA 4.656 4.656 4.679 -0.023 RESID 59 (Y): CA 58.197 58.197 57.734 0.463 RESID 59 (Y): CB 37.501 37.501 40.544 -3.042 RESID 60 (V): N 108.984 108.984 118.559 -9.575 RESID 60 (V): HA 5.454 5.454 4.196 1.258 RESID 60 (V): CA 58.191 58.191 59.867 -1.675 RESID 60 (V): CB 36.682 36.682 34.648 2.034 RESID 61 (K): N 118.836 118.836 124.488 -5.652 RESID 61 (K): HA 5.247 5.247 5.055 0.192 RESID 61 (K): CA 52.652 52.652 53.003 -0.351 RESID 61 (K): CB 34.744 34.744 33.234 1.510 RESID 62 (P): HA 3.516 3.516 4.026 -0.510 RESID 62 (P): CA 62.930 62.930 62.990 -0.060 RESID 62 (P): CB 31.833 31.833 32.053 -0.221 RESID 63 (L): N 122.539 122.539 120.558 1.981 RESID 63 (L): HA 4.194 4.194 4.173 0.021 RESID 63 (L): CA 54.689 54.689 54.950 -0.261 RESID 63 (L): CB 42.768 42.768 42.179 0.589 N HA C CA CB H RESID 3 (S): -1.087 -0.065 ----- -1.115 0.141 ----- RESID 4 (Q): 0.607 -0.058 ----- -0.148 -0.103 ----- RESID 5 (D): -2.532 -0.268 ----- 1.610 -1.454 ----- RESID 6 (L): -1.038 -0.164 ----- 0.926 -0.553 ----- RESID 7 (F): -0.135 0.164 ----- 0.692 0.012 ----- RESID 8 (S): 2.746 -0.015 ----- 1.279 -1.192 ----- RESID 9 (Y): 3.608 0.259 ----- -0.384 0.800 ----- RESID 10 (Q): -1.532 0.104 ----- -0.426 0.061 ----- RESID 11 (A): -0.514 0.191 ----- 1.674 -0.972 ----- RESID 12 (L): 1.944 -0.156 ----- -2.499 1.717 ----- RESID 13 (Y): 2.140 -0.092 ----- -1.013 2.667 ----- RESID 14 (S): -1.556 -0.272 ----- 0.467 0.320 ----- RESID 15 (Y): -2.675 -0.015 ----- 2.058 0.137 ----- RESID 16 (I): 2.679 0.006 ----- -0.333 0.237 ----- RESID 17 (P): ----- -0.253 ----- 0.912 1.761 ----- RESID 18 (Q): -2.750 0.210 ----- -2.201 1.466 ----- RESID 19 (N): -2.748 -0.057 ----- 0.164 3.131 ----- RESID 20 (D): 0.659 -0.063 ----- 1.128 -0.087 ----- RESID 21 (D): -2.852 0.165 ----- -3.279 -1.534 ----- RESID 22 (E): 1.154 0.292 ----- -1.161 0.534 ----- RESID 23 (L): 2.637 -0.341 ----- -0.265 0.608 ----- RESID 24 (E): -2.131 0.284 ----- -0.181 -0.230 ----- RESID 25 (L): -3.001 -0.052 ----- 0.754 0.283 ----- RESID 26 (R): -0.439 0.090 ----- 0.499 -0.934 ----- RESID 27 (D): -0.618 -1.009 ----- 0.955 -0.260 ----- RESID 28 (G): 3.799 ----- ----- -0.635 ----- ----- RESID 29 (D): 2.228 -0.428 ----- 3.189 -1.312 ----- RESID 30 (I): -1.759 -0.200 ----- -0.210 -1.311 ----- RESID 31 (V): -2.400 0.266 ----- -1.061 -0.499 ----- RESID 32 (D): -5.291 0.284 ----- 0.463 -1.362 ----- RESID 33 (V): 3.134 -0.621 ----- 2.527 0.857 ----- RESID 34 (M): -0.089 0.059 ----- -0.582 2.142 ----- RESID 35 (E): -0.838 -0.143 ----- -0.028 0.360 ----- RESID 36 (K): -1.036 -0.484 ----- 0.389 -1.284 ----- RESID 37 (C): -0.946 0.140 ----- 0.041 1.403 ----- RESID 38 (D): 0.771 -0.034 ----- 0.669 -0.950 ----- RESID 39 (D): 1.226 -0.139 ----- -0.774 -0.843 ----- RESID 40 (G): -4.962 ----- ----- -0.100 ----- ----- RESID 41 (W): 2.517 -0.350 ----- 2.818 -3.884 ----- RESID 42 (F): 5.606 -0.022 ----- -4.305 -0.862 ----- RESID 43 (V): 2.113 0.385 ----- -0.635 1.681 ----- RESID 44 (G): 5.650 ----- ----- 1.768 ----- ----- RESID 45 (T): -4.195 0.506 ----- -0.913 0.777 ----- RESID 46 (S): -0.959 -0.096 ----- -0.132 -0.403 ----- RESID 47 (R): 0.399 -0.047 ----- 2.971 0.083 ----- RESID 48 (R): -0.192 -0.071 ----- 0.546 0.392 ----- RESID 49 (T): -6.202 -0.081 ----- 0.506 1.392 ----- RESID 50 (K): -3.307 0.049 ----- 0.339 -0.272 ----- RESID 51 (Q): 1.436 -0.206 ----- 0.922 -1.186 ----- RESID 52 (F): 3.030 0.276 ----- -1.235 2.668 ----- RESID 53 (G): 0.663 ----- ----- 1.427 ----- ----- RESID 54 (T): -3.121 1.085 ----- -2.996 1.379 ----- RESID 55 (F): 3.205 0.031 ----- -0.474 -0.801 ----- RESID 56 (P): ----- -2.330 ----- -1.949 -0.373 ----- RESID 57 (G): 2.453 ----- ----- -1.116 ----- ----- RESID 58 (N): -3.396 -0.018 ----- 0.145 -1.668 ----- RESID 59 (Y): -0.044 -0.023 ----- 0.463 -3.042 ----- RESID 60 (V): -9.575 1.258 ----- -1.675 2.034 ----- RESID 61 (K): -5.652 0.192 ----- -0.351 1.510 ----- RESID 62 (P): ----- -0.510 ----- -0.060 -0.221 ----- RESID 63 (L): 1.981 0.021 ----- -0.261 0.589 ----- DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 59 Average Difference: 0.305 +/- 3.002 ppm DATA CS_STAT_INFO HA RMS: 0.521 ppm Count: 62 Average Difference: 0.036 +/- 0.524 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.462 ppm Count: 62 Average Difference: 0.048 +/- 1.474 ppm DATA CS_STAT_INFO CB RMS: 1.375 ppm Count: 57 Average Difference: -0.102 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.123 115.123 115.231 -0.108 RESID 2 (T): HA 4.359 4.359 4.259 0.100 RESID 2 (T): CA 61.918 61.918 62.877 -0.959 RESID 2 (T): CB 70.007 70.007 68.911 1.096 RESID 3 (S): N 117.860 117.860 118.043 -0.183 RESID 3 (S): HA 4.393 4.393 4.466 -0.073 RESID 3 (S): CA 58.538 58.538 57.281 1.257 RESID 3 (S): CB 63.865 63.865 63.993 -0.128 RESID 4 (Q): N 121.904 121.904 122.367 -0.463 RESID 4 (Q): HA 4.287 4.287 4.414 -0.127 RESID 4 (Q): CA 55.929 55.929 55.542 0.387 RESID 4 (Q): CB 29.431 29.431 27.911 1.520 RESID 5 (D): N 121.274 121.274 122.737 -1.463 RESID 5 (D): HA 4.515 4.515 4.698 -0.183 RESID 5 (D): CA 54.622 54.622 53.082 1.540 RESID 5 (D): CB 41.180 41.180 41.301 -0.121 RESID 6 (L): N 121.060 121.060 120.425 0.635 RESID 6 (L): HA 4.256 4.256 3.883 0.373 RESID 6 (L): CA 55.057 55.057 55.103 -0.046 RESID 6 (L): CB 42.710 42.710 42.270 0.440 RESID 7 (F): N 119.312 119.312 113.601 5.711 RESID 7 (F): HA 4.852 4.852 4.700 0.152 RESID 7 (F): CA 56.964 56.964 55.453 1.511 RESID 7 (F): CB 40.497 40.497 40.643 -0.146 RESID 8 (S): N 117.645 117.645 114.844 2.801 RESID 8 (S): HA 5.341 5.341 5.066 0.275 RESID 8 (S): CA 58.530 58.530 57.953 0.577 RESID 8 (S): CB 64.615 64.615 64.040 0.575 RESID 9 (Y): N 123.973 123.973 120.672 3.301 RESID 9 (Y): HA 5.071 5.071 4.852 0.219 RESID 9 (Y): CA 56.623 56.623 57.089 -0.466 RESID 9 (Y): CB 42.716 42.716 41.468 1.248 RESID 10 (Q): N 119.777 119.777 121.151 -1.374 RESID 10 (Q): HA 5.449 5.449 5.225 0.224 RESID 10 (Q): CA 53.206 53.206 53.601 -0.395 RESID 10 (Q): CB 32.834 32.834 32.541 0.293 RESID 11 (A): N 128.040 128.040 128.342 -0.302 RESID 11 (A): HA 4.674 4.674 4.456 0.218 RESID 11 (A): CA 52.798 52.798 51.100 1.698 RESID 11 (A): CB 19.060 19.060 19.944 -0.884 RESID 12 (L): N 126.475 126.475 123.746 2.729 RESID 12 (L): HA 3.959 3.959 4.147 -0.188 RESID 12 (L): CA 55.132 55.132 57.606 -2.474 RESID 12 (L): CB 43.791 43.791 42.104 1.687 RESID 13 (Y): N 112.484 112.484 111.792 0.692 RESID 13 (Y): HA 4.753 4.753 4.765 -0.012 RESID 13 (Y): CA 53.592 53.592 55.056 -1.464 RESID 13 (Y): CB 42.569 42.569 40.248 2.321 RESID 14 (S): N 113.568 113.568 115.285 -1.717 RESID 14 (S): HA 4.397 4.397 4.713 -0.316 RESID 14 (S): CA 58.401 58.401 57.787 0.614 RESID 14 (S): CB 64.028 64.028 63.483 0.545 RESID 15 (Y): N 122.458 122.458 125.855 -3.397 RESID 15 (Y): HA 4.694 4.694 4.775 -0.081 RESID 15 (Y): CA 59.127 59.127 57.105 2.022 RESID 15 (Y): CB 42.084 42.084 41.963 0.121 RESID 16 (I): N 129.002 129.002 126.646 2.356 RESID 16 (I): HA 4.333 4.333 4.332 0.001 RESID 16 (I): CA 56.360 56.360 56.692 -0.332 RESID 16 (I): CB 37.998 37.998 37.715 0.284 RESID 17 (P): HA 4.375 4.375 4.543 -0.168 RESID 17 (P): CA 63.614 63.614 62.893 0.721 RESID 17 (P): CB 34.016 34.016 32.185 1.831 RESID 18 (Q): N 120.610 120.610 123.017 -2.407 RESID 18 (Q): HA 4.326 4.326 4.063 0.263 RESID 18 (Q): CA 54.774 54.774 56.941 -2.167 RESID 18 (Q): CB 30.867 30.867 29.557 1.310 RESID 19 (N): N 114.130 114.130 116.127 -1.997 RESID 19 (N): HA 4.877 4.877 4.919 -0.042 RESID 19 (N): CA 52.046 52.046 52.134 -0.088 RESID 19 (N): CB 44.116 44.116 40.762 3.354 RESID 20 (D): N 119.849 119.849 118.960 0.889 RESID 20 (D): HA 4.409 4.409 4.408 0.001 RESID 20 (D): CA 56.761 56.761 56.202 0.559 RESID 20 (D): CB 40.427 40.427 40.701 -0.274 RESID 21 (D): N 116.249 116.249 119.339 -3.090 RESID 21 (D): HA 4.716 4.716 4.637 0.079 RESID 21 (D): CA 52.903 52.903 54.909 -2.006 RESID 21 (D): CB 39.519 39.519 41.271 -1.752 RESID 22 (E): N 119.836 119.836 118.263 1.573 RESID 22 (E): HA 5.306 5.306 4.918 0.388 RESID 22 (E): CA 54.842 54.842 55.928 -1.086 RESID 22 (E): CB 31.813 31.813 31.249 0.564 RESID 23 (L): N 124.087 124.087 120.766 3.321 RESID 23 (L): HA 4.351 4.351 4.665 -0.314 RESID 23 (L): CA 53.197 53.197 53.419 -0.222 RESID 23 (L): CB 45.612 45.612 45.292 0.320 RESID 24 (E): N 122.201 122.201 124.383 -2.182 RESID 24 (E): HA 4.564 4.564 4.279 0.285 RESID 24 (E): CA 56.198 56.198 56.433 -0.235 RESID 24 (E): CB 29.835 29.835 30.046 -0.211 RESID 25 (L): N 125.205 125.205 127.093 -1.888 RESID 25 (L): HA 4.611 4.611 4.688 -0.077 RESID 25 (L): CA 53.546 53.546 53.038 0.508 RESID 25 (L): CB 45.114 45.114 44.395 0.719 RESID 26 (R): N 124.847 124.847 124.897 -0.050 RESID 26 (R): HA 4.725 4.725 4.576 0.149 RESID 26 (R): CA 54.196 54.196 53.479 0.717 RESID 26 (R): CB 32.565 32.565 32.985 -0.420 RESID 27 (D): N 121.325 121.325 121.016 0.309 RESID 27 (D): HA 3.429 3.429 4.421 -0.992 RESID 27 (D): CA 56.050 56.050 55.306 0.744 RESID 27 (D): CB 40.214 40.214 40.215 -0.001 RESID 28 (G): N 113.421 113.421 112.603 0.818 RESID 28 (G): CA 44.889 44.889 45.765 -0.876 RESID 29 (D): N 122.317 122.317 119.660 2.657 RESID 29 (D): HA 4.456 4.456 4.799 -0.343 RESID 29 (D): CA 55.528 55.528 52.893 2.635 RESID 29 (D): CB 41.558 41.558 43.288 -1.730 RESID 30 (I): N 121.394 121.394 124.469 -3.075 RESID 30 (I): HA 5.001 5.001 5.189 -0.188 RESID 30 (I): CA 59.890 59.890 59.962 -0.072 RESID 30 (I): CB 38.220 38.220 39.270 -1.050 RESID 31 (V): N 124.770 124.770 126.606 -1.836 RESID 31 (V): HA 4.874 4.874 4.928 -0.054 RESID 31 (V): CA 58.941 58.941 59.194 -0.253 RESID 31 (V): CB 35.084 35.084 36.639 -1.555 RESID 32 (D): N 124.983 124.983 129.229 -4.246 RESID 32 (D): HA 5.369 5.369 5.019 0.350 RESID 32 (D): CA 54.018 54.018 53.243 0.775 RESID 32 (D): CB 42.325 42.325 44.251 -1.926 RESID 33 (V): N 127.010 127.010 124.664 2.346 RESID 33 (V): HA 4.155 4.155 4.635 -0.480 RESID 33 (V): CA 64.228 64.228 61.954 2.274 RESID 33 (V): CB 33.262 33.262 32.538 0.724 RESID 34 (M): N 126.236 126.236 127.545 -1.309 RESID 34 (M): HA 4.646 4.646 4.441 0.205 RESID 34 (M): CA 56.039 56.039 56.607 -0.568 RESID 34 (M): CB 35.364 35.364 32.783 2.581 RESID 35 (E): N 118.007 118.007 117.545 0.462 RESID 35 (E): HA 4.474 4.474 4.541 -0.067 RESID 35 (E): CA 55.556 55.556 55.298 0.258 RESID 35 (E): CB 33.470 33.470 32.989 0.481 RESID 36 (K): N 124.151 124.151 125.934 -1.783 RESID 36 (K): HA 4.361 4.361 4.824 -0.463 RESID 36 (K): CA 55.577 55.577 55.668 -0.091 RESID 36 (K): CB 32.981 32.981 33.809 -0.828 RESID 37 (C): N 122.385 122.385 123.618 -1.233 RESID 37 (C): HA 4.592 4.592 4.727 -0.135 RESID 37 (C): CA 58.377 58.377 57.578 0.799 RESID 37 (C): CB 29.217 29.217 29.183 0.034 RESID 38 (D): N 123.591 123.591 124.496 -0.905 RESID 38 (D): HA 4.355 4.355 4.290 0.065 RESID 38 (D): CA 56.755 56.755 56.840 -0.085 RESID 38 (D): CB 40.300 40.300 40.611 -0.311 RESID 39 (D): N 117.190 117.190 119.279 -2.089 RESID 39 (D): HA 4.472 4.472 4.276 0.196 RESID 39 (D): CA 53.216 53.216 55.184 -1.968 RESID 39 (D): CB 40.130 40.130 40.827 -0.696 RESID 40 (G): N 105.575 105.575 103.951 1.624 RESID 40 (G): CA 44.975 44.975 44.405 0.570 RESID 41 (W): N 123.669 123.669 119.654 4.015 RESID 41 (W): HA 4.057 4.057 4.590 -0.533 RESID 41 (W): CA 58.452 58.452 53.169 5.283 RESID 41 (W): CB 27.230 27.230 29.730 -2.499 RESID 42 (F): N 120.474 120.474 116.973 3.501 RESID 42 (F): HA 5.342 5.342 5.350 -0.008 RESID 42 (F): CA 51.448 51.448 55.414 -3.966 RESID 42 (F): CB 40.630 40.630 41.870 -1.240 RESID 43 (V): N 121.847 121.847 119.402 2.445 RESID 43 (V): HA 4.623 4.623 4.179 0.444 RESID 43 (V): CA 61.175 61.175 61.949 -0.774 RESID 43 (V): CB 34.518 34.518 32.803 1.714 RESID 44 (G): N 113.784 113.784 108.613 5.171 RESID 44 (G): CA 46.888 46.888 45.053 1.835 RESID 45 (T): N 112.652 112.652 116.983 -4.331 RESID 45 (T): HA 5.506 5.506 5.172 0.334 RESID 45 (T): CA 60.396 60.396 61.270 -0.875 RESID 45 (T): CB 71.151 71.151 71.246 -0.095 RESID 46 (S): N 119.945 119.945 119.602 0.343 RESID 46 (S): HA 4.496 4.496 4.846 -0.350 RESID 46 (S): CA 57.007 57.007 56.027 0.980 RESID 46 (S): CB 63.816 63.816 64.346 -0.530 RESID 47 (R): N 128.825 128.825 126.291 2.534 RESID 47 (R): HA 4.217 4.217 4.067 0.150 RESID 47 (R): CA 59.482 59.482 58.788 0.695 RESID 47 (R): CB 29.995 29.995 30.225 -0.230 RESID 48 (R): N 118.813 118.813 119.311 -0.498 RESID 48 (R): HA 4.216 4.216 4.229 -0.013 RESID 48 (R): CA 59.206 59.206 59.045 0.161 RESID 48 (R): CB 30.978 30.978 30.158 0.820 RESID 49 (T): N 105.015 105.015 111.601 -6.586 RESID 49 (T): HA 4.320 4.320 4.312 0.008 RESID 49 (T): CA 61.456 61.456 61.221 0.235 RESID 49 (T): CB 70.527 70.527 68.713 1.814 RESID 50 (K): N 115.674 115.674 117.953 -2.279 RESID 50 (K): HA 4.045 4.045 3.933 0.112 RESID 50 (K): CA 57.858 57.858 57.275 0.583 RESID 50 (K): CB 29.040 29.040 29.033 0.007 RESID 51 (Q): N 118.027 118.027 116.624 1.403 RESID 51 (Q): HA 4.402 4.402 4.444 -0.042 RESID 51 (Q): CA 55.577 55.577 54.581 0.996 RESID 51 (Q): CB 29.802 29.802 31.093 -1.291 RESID 52 (F): N 122.149 122.149 119.915 2.234 RESID 52 (F): HA 5.577 5.577 5.403 0.174 RESID 52 (F): CA 55.515 55.515 56.923 -1.408 RESID 52 (F): CB 42.919 42.919 40.304 2.615 RESID 53 (G): N 113.270 113.270 112.489 0.781 RESID 53 (G): CA 45.554 45.554 44.073 1.481 RESID 54 (T): N 113.615 113.615 116.682 -3.067 RESID 54 (T): HA 6.034 6.034 4.966 1.068 RESID 54 (T): CA 57.841 57.841 60.743 -2.902 RESID 54 (T): CB 71.605 71.605 70.123 1.482 RESID 55 (F): N 123.708 123.708 120.557 3.151 RESID 55 (F): HA 4.850 4.850 4.898 -0.048 RESID 55 (F): CA 55.052 55.052 55.579 -0.527 RESID 55 (F): CB 37.218 37.218 38.193 -0.975 RESID 56 (P): HA 2.269 2.269 4.419 -2.150 RESID 56 (P): CA 61.844 61.844 63.823 -1.979 RESID 56 (P): CB 31.045 31.045 31.576 -0.530 RESID 57 (G): N 112.583 112.583 109.433 3.150 RESID 57 (G): CA 44.596 44.596 44.780 -0.184 RESID 58 (N): N 112.820 112.820 116.438 -3.618 RESID 58 (N): HA 4.623 4.623 4.654 -0.031 RESID 58 (N): CA 52.873 52.873 52.341 0.532 RESID 58 (N): CB 35.033 35.033 38.367 -3.334 RESID 59 (Y): N 119.700 119.700 118.155 1.545 RESID 59 (Y): HA 4.656 4.656 4.593 0.063 RESID 59 (Y): CA 58.197 58.197 57.754 0.443 RESID 59 (Y): CB 37.501 37.501 40.805 -3.304 RESID 60 (V): N 108.984 108.984 118.766 -9.782 RESID 60 (V): HA 5.454 5.454 4.087 1.367 RESID 60 (V): CA 58.191 58.191 60.203 -2.012 RESID 60 (V): CB 36.682 36.682 34.343 2.340 RESID 61 (K): N 118.836 118.836 125.850 -7.014 RESID 61 (K): HA 5.247 5.247 5.063 0.184 RESID 61 (K): CA 52.652 52.652 52.897 -0.245 RESID 61 (K): CB 34.744 34.744 33.877 0.867 RESID 62 (P): HA 3.516 3.516 4.139 -0.623 RESID 62 (P): CA 62.930 62.930 63.071 -0.141 RESID 62 (P): CB 31.833 31.833 32.080 -0.247 RESID 63 (L): N 122.539 122.539 122.561 -0.022 RESID 63 (L): HA 4.194 4.194 3.983 0.211 RESID 63 (L): CA 54.689 54.689 55.010 -0.321 RESID 63 (L): CB 42.768 42.768 41.536 1.232 N HA C CA CB H RESID 3 (S): -0.183 -0.073 ----- 1.257 -0.128 ----- RESID 4 (Q): -0.463 -0.127 ----- 0.387 1.520 ----- RESID 5 (D): -1.463 -0.183 ----- 1.540 -0.121 ----- RESID 6 (L): 0.635 0.373 ----- -0.046 0.440 ----- RESID 7 (F): 5.711 0.152 ----- 1.511 -0.146 ----- RESID 8 (S): 2.801 0.275 ----- 0.577 0.575 ----- RESID 9 (Y): 3.301 0.219 ----- -0.466 1.248 ----- RESID 10 (Q): -1.374 0.224 ----- -0.395 0.293 ----- RESID 11 (A): -0.302 0.218 ----- 1.698 -0.884 ----- RESID 12 (L): 2.729 -0.188 ----- -2.474 1.687 ----- RESID 13 (Y): 0.692 -0.012 ----- -1.464 2.321 ----- RESID 14 (S): -1.717 -0.316 ----- 0.614 0.545 ----- RESID 15 (Y): -3.397 -0.081 ----- 2.022 0.121 ----- RESID 16 (I): 2.356 0.001 ----- -0.332 0.284 ----- RESID 17 (P): ----- -0.168 ----- 0.721 1.831 ----- RESID 18 (Q): -2.407 0.263 ----- -2.167 1.310 ----- RESID 19 (N): -1.997 -0.042 ----- -0.088 3.354 ----- RESID 20 (D): 0.889 0.001 ----- 0.559 -0.274 ----- RESID 21 (D): -3.090 0.079 ----- -2.006 -1.752 ----- RESID 22 (E): 1.573 0.388 ----- -1.086 0.564 ----- RESID 23 (L): 3.321 -0.314 ----- -0.222 0.320 ----- RESID 24 (E): -2.182 0.285 ----- -0.235 -0.211 ----- RESID 25 (L): -1.888 -0.077 ----- 0.508 0.719 ----- RESID 26 (R): -0.050 0.149 ----- 0.717 -0.420 ----- RESID 27 (D): 0.309 -0.992 ----- 0.744 -0.001 ----- RESID 28 (G): 0.818 ----- ----- -0.876 ----- ----- RESID 29 (D): 2.657 -0.343 ----- 2.635 -1.730 ----- RESID 30 (I): -3.075 -0.188 ----- -0.072 -1.050 ----- RESID 31 (V): -1.836 -0.054 ----- -0.253 -1.555 ----- RESID 32 (D): -4.246 0.350 ----- 0.775 -1.926 ----- RESID 33 (V): 2.346 -0.480 ----- 2.274 0.724 ----- RESID 34 (M): -1.309 0.205 ----- -0.568 2.581 ----- RESID 35 (E): 0.462 -0.067 ----- 0.258 0.481 ----- RESID 36 (K): -1.783 -0.463 ----- -0.091 -0.828 ----- RESID 37 (C): -1.233 -0.135 ----- 0.799 0.034 ----- RESID 38 (D): -0.905 0.065 ----- -0.085 -0.311 ----- RESID 39 (D): -2.089 0.196 ----- -1.968 -0.696 ----- RESID 40 (G): 1.624 ----- ----- 0.570 ----- ----- RESID 41 (W): 4.015 -0.533 ----- 5.283 -2.499 ----- RESID 42 (F): 3.501 -0.008 ----- -3.966 -1.240 ----- RESID 43 (V): 2.445 0.444 ----- -0.774 1.714 ----- RESID 44 (G): 5.171 ----- ----- 1.835 ----- ----- RESID 45 (T): -4.331 0.334 ----- -0.875 -0.095 ----- RESID 46 (S): 0.343 -0.350 ----- 0.980 -0.530 ----- RESID 47 (R): 2.534 0.150 ----- 0.695 -0.230 ----- RESID 48 (R): -0.498 -0.013 ----- 0.161 0.820 ----- RESID 49 (T): -6.586 0.008 ----- 0.235 1.814 ----- RESID 50 (K): -2.279 0.112 ----- 0.583 0.007 ----- RESID 51 (Q): 1.403 -0.042 ----- 0.996 -1.291 ----- RESID 52 (F): 2.234 0.174 ----- -1.408 2.615 ----- RESID 53 (G): 0.781 ----- ----- 1.481 ----- ----- RESID 54 (T): -3.067 1.068 ----- -2.902 1.482 ----- RESID 55 (F): 3.151 -0.048 ----- -0.527 -0.975 ----- RESID 56 (P): ----- -2.150 ----- -1.979 -0.530 ----- RESID 57 (G): 3.150 ----- ----- -0.184 ----- ----- RESID 58 (N): -3.618 -0.031 ----- 0.532 -3.334 ----- RESID 59 (Y): 1.545 0.063 ----- 0.443 -3.304 ----- RESID 60 (V): -9.782 1.367 ----- -2.012 2.340 ----- RESID 61 (K): -7.014 0.184 ----- -0.245 0.867 ----- RESID 62 (P): ----- -0.623 ----- -0.141 -0.247 ----- RESID 63 (L): -0.022 0.211 ----- -0.321 1.232 ----- DATA CS_STAT_INFO N RMS: 2.960 ppm Count: 59 Average Difference: 0.200 +/- 2.979 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 62 Average Difference: 0.020 +/- 0.499 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.434 ppm Count: 62 Average Difference: -0.036 +/- 1.445 ppm DATA CS_STAT_INFO CB RMS: 1.398 ppm Count: 57 Average Difference: -0.151 +/- 1.403 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.123 115.123 118.212 -3.089 RESID 2 (T): HA 4.359 4.359 3.883 0.476 RESID 2 (T): CA 61.918 61.918 63.682 -1.764 RESID 2 (T): CB 70.007 70.007 68.248 1.759 RESID 3 (S): N 117.860 117.860 118.418 -0.558 RESID 3 (S): HA 4.393 4.393 4.617 -0.224 RESID 3 (S): CA 58.538 58.538 57.928 0.609 RESID 3 (S): CB 63.865 63.865 64.177 -0.312 RESID 4 (Q): N 121.904 121.904 122.570 -0.666 RESID 4 (Q): HA 4.287 4.287 4.165 0.122 RESID 4 (Q): CA 55.929 55.929 56.267 -0.338 RESID 4 (Q): CB 29.431 29.431 29.079 0.352 RESID 5 (D): N 121.274 121.274 124.395 -3.121 RESID 5 (D): HA 4.515 4.515 4.597 -0.082 RESID 5 (D): CA 54.622 54.622 54.214 0.408 RESID 5 (D): CB 41.180 41.180 41.988 -0.808 RESID 6 (L): N 121.060 121.060 121.315 -0.255 RESID 6 (L): HA 4.256 4.256 4.062 0.194 RESID 6 (L): CA 55.057 55.057 53.987 1.070 RESID 6 (L): CB 42.710 42.710 42.944 -0.234 RESID 7 (F): N 119.312 119.312 118.561 0.751 RESID 7 (F): HA 4.852 4.852 4.718 0.134 RESID 7 (F): CA 56.964 56.964 56.346 0.619 RESID 7 (F): CB 40.497 40.497 39.523 0.974 RESID 8 (S): N 117.645 117.645 115.639 2.006 RESID 8 (S): HA 5.341 5.341 5.284 0.057 RESID 8 (S): CA 58.530 58.530 57.877 0.653 RESID 8 (S): CB 64.615 64.615 64.854 -0.239 RESID 9 (Y): N 123.973 123.973 120.900 3.073 RESID 9 (Y): HA 5.071 5.071 4.748 0.323 RESID 9 (Y): CA 56.623 56.623 57.333 -0.710 RESID 9 (Y): CB 42.716 42.716 42.452 0.264 RESID 10 (Q): N 119.777 119.777 120.924 -1.147 RESID 10 (Q): HA 5.449 5.449 5.222 0.227 RESID 10 (Q): CA 53.206 53.206 53.681 -0.475 RESID 10 (Q): CB 32.834 32.834 32.647 0.187 RESID 11 (A): N 128.040 128.040 128.490 -0.450 RESID 11 (A): HA 4.674 4.674 4.494 0.180 RESID 11 (A): CA 52.798 52.798 51.114 1.684 RESID 11 (A): CB 19.060 19.060 20.027 -0.967 RESID 12 (L): N 126.475 126.475 123.484 2.991 RESID 12 (L): HA 3.959 3.959 3.909 0.050 RESID 12 (L): CA 55.132 55.132 57.343 -2.211 RESID 12 (L): CB 43.791 43.791 42.005 1.786 RESID 13 (Y): N 112.484 112.484 114.678 -2.194 RESID 13 (Y): HA 4.753 4.753 4.758 -0.005 RESID 13 (Y): CA 53.592 53.592 55.906 -2.314 RESID 13 (Y): CB 42.569 42.569 41.602 0.967 RESID 14 (S): N 113.568 113.568 116.511 -2.943 RESID 14 (S): HA 4.397 4.397 4.678 -0.281 RESID 14 (S): CA 58.401 58.401 58.600 -0.199 RESID 14 (S): CB 64.028 64.028 63.623 0.405 RESID 15 (Y): N 122.458 122.458 127.521 -5.063 RESID 15 (Y): HA 4.694 4.694 4.695 -0.001 RESID 15 (Y): CA 59.127 59.127 57.666 1.461 RESID 15 (Y): CB 42.084 42.084 41.196 0.888 RESID 16 (I): N 129.002 129.002 129.177 -0.175 RESID 16 (I): HA 4.333 4.333 4.254 0.079 RESID 16 (I): CA 56.360 56.360 56.073 0.287 RESID 16 (I): CB 37.998 37.998 37.583 0.415 RESID 17 (P): HA 4.375 4.375 4.584 -0.209 RESID 17 (P): CA 63.614 63.614 62.943 0.671 RESID 17 (P): CB 34.016 34.016 32.020 1.996 RESID 18 (Q): N 120.610 120.610 122.926 -2.316 RESID 18 (Q): HA 4.326 4.326 3.989 0.337 RESID 18 (Q): CA 54.774 54.774 57.717 -2.942 RESID 18 (Q): CB 30.867 30.867 29.212 1.655 RESID 19 (N): N 114.130 114.130 114.995 -0.865 RESID 19 (N): HA 4.877 4.877 4.897 -0.020 RESID 19 (N): CA 52.046 52.046 52.161 -0.115 RESID 19 (N): CB 44.116 44.116 40.580 3.536 RESID 20 (D): N 119.849 119.849 120.005 -0.156 RESID 20 (D): HA 4.409 4.409 4.542 -0.133 RESID 20 (D): CA 56.761 56.761 55.560 1.201 RESID 20 (D): CB 40.427 40.427 41.186 -0.759 RESID 21 (D): N 116.249 116.249 117.715 -1.466 RESID 21 (D): HA 4.716 4.716 4.452 0.264 RESID 21 (D): CA 52.903 52.903 56.338 -3.435 RESID 21 (D): CB 39.519 39.519 40.844 -1.325 RESID 22 (E): N 119.836 119.836 118.234 1.602 RESID 22 (E): HA 5.306 5.306 5.040 0.266 RESID 22 (E): CA 54.842 54.842 55.743 -0.902 RESID 22 (E): CB 31.813 31.813 31.184 0.629 RESID 23 (L): N 124.087 124.087 121.835 2.252 RESID 23 (L): HA 4.351 4.351 4.596 -0.245 RESID 23 (L): CA 53.197 53.197 53.777 -0.580 RESID 23 (L): CB 45.612 45.612 43.895 1.717 RESID 24 (E): N 122.201 122.201 125.304 -3.103 RESID 24 (E): HA 4.564 4.564 4.472 0.092 RESID 24 (E): CA 56.198 56.198 56.428 -0.230 RESID 24 (E): CB 29.835 29.835 30.013 -0.178 RESID 25 (L): N 125.205 125.205 127.811 -2.606 RESID 25 (L): HA 4.611 4.611 4.683 -0.072 RESID 25 (L): CA 53.546 53.546 52.961 0.585 RESID 25 (L): CB 45.114 45.114 44.952 0.162 RESID 26 (R): N 124.847 124.847 125.486 -0.639 RESID 26 (R): HA 4.725 4.725 4.730 -0.005 RESID 26 (R): CA 54.196 54.196 53.531 0.665 RESID 26 (R): CB 32.565 32.565 32.736 -0.172 RESID 27 (D): N 121.325 121.325 121.997 -0.672 RESID 27 (D): HA 3.429 3.429 4.324 -0.895 RESID 27 (D): CA 56.050 56.050 55.250 0.800 RESID 27 (D): CB 40.214 40.214 40.666 -0.452 RESID 28 (G): N 113.421 113.421 111.584 1.837 RESID 28 (G): CA 44.889 44.889 45.816 -0.927 RESID 29 (D): N 122.317 122.317 119.224 3.093 RESID 29 (D): HA 4.456 4.456 4.748 -0.292 RESID 29 (D): CA 55.528 55.528 52.973 2.555 RESID 29 (D): CB 41.558 41.558 42.905 -1.347 RESID 30 (I): N 121.394 121.394 124.779 -3.385 RESID 30 (I): HA 5.001 5.001 5.164 -0.163 RESID 30 (I): CA 59.890 59.890 60.021 -0.131 RESID 30 (I): CB 38.220 38.220 39.168 -0.948 RESID 31 (V): N 124.770 124.770 127.482 -2.712 RESID 31 (V): HA 4.874 4.874 4.797 0.077 RESID 31 (V): CA 58.941 58.941 59.407 -0.466 RESID 31 (V): CB 35.084 35.084 36.579 -1.495 RESID 32 (D): N 124.983 124.983 127.965 -2.982 RESID 32 (D): HA 5.369 5.369 5.006 0.363 RESID 32 (D): CA 54.018 54.018 53.550 0.468 RESID 32 (D): CB 42.325 42.325 44.425 -2.100 RESID 33 (V): N 127.010 127.010 125.114 1.896 RESID 33 (V): HA 4.155 4.155 4.827 -0.672 RESID 33 (V): CA 64.228 64.228 61.346 2.882 RESID 33 (V): CB 33.262 33.262 32.308 0.954 RESID 34 (M): N 126.236 126.236 126.187 0.049 RESID 34 (M): HA 4.646 4.646 4.561 0.085 RESID 34 (M): CA 56.039 56.039 55.834 0.205 RESID 34 (M): CB 35.364 35.364 32.713 2.651 RESID 35 (E): N 118.007 118.007 118.816 -0.809 RESID 35 (E): HA 4.474 4.474 4.578 -0.104 RESID 35 (E): CA 55.556 55.556 55.497 0.059 RESID 35 (E): CB 33.470 33.470 33.206 0.264 RESID 36 (K): N 124.151 124.151 126.780 -2.629 RESID 36 (K): HA 4.361 4.361 4.854 -0.493 RESID 36 (K): CA 55.577 55.577 55.237 0.340 RESID 36 (K): CB 32.981 32.981 32.559 0.422 RESID 37 (C): N 122.385 122.385 124.977 -2.592 RESID 37 (C): HA 4.592 4.592 4.576 0.016 RESID 37 (C): CA 58.377 58.377 58.949 -0.572 RESID 37 (C): CB 29.217 29.217 30.262 -1.045 RESID 38 (D): N 123.591 123.591 125.656 -2.065 RESID 38 (D): HA 4.355 4.355 4.392 -0.037 RESID 38 (D): CA 56.755 56.755 56.761 -0.006 RESID 38 (D): CB 40.300 40.300 40.673 -0.373 RESID 39 (D): N 117.190 117.190 117.779 -0.589 RESID 39 (D): HA 4.472 4.472 4.248 0.224 RESID 39 (D): CA 53.216 53.216 53.816 -0.600 RESID 39 (D): CB 40.130 40.130 40.028 0.102 RESID 40 (G): N 105.575 105.575 104.994 0.581 RESID 40 (G): CA 44.975 44.975 44.502 0.473 RESID 41 (W): N 123.669 123.669 117.269 6.400 RESID 41 (W): HA 4.057 4.057 4.648 -0.591 RESID 41 (W): CA 58.452 58.452 53.546 4.906 RESID 41 (W): CB 27.230 27.230 30.613 -3.383 RESID 42 (F): N 120.474 120.474 116.588 3.886 RESID 42 (F): HA 5.342 5.342 5.425 -0.083 RESID 42 (F): CA 51.448 51.448 55.243 -3.796 RESID 42 (F): CB 40.630 40.630 41.999 -1.369 RESID 43 (V): N 121.847 121.847 119.105 2.742 RESID 43 (V): HA 4.623 4.623 4.165 0.458 RESID 43 (V): CA 61.175 61.175 61.700 -0.525 RESID 43 (V): CB 34.518 34.518 32.518 2.000 RESID 44 (G): N 113.784 113.784 109.842 3.942 RESID 44 (G): CA 46.888 46.888 44.752 2.136 RESID 45 (T): N 112.652 112.652 117.693 -5.041 RESID 45 (T): HA 5.506 5.506 5.161 0.345 RESID 45 (T): CA 60.396 60.396 61.355 -0.959 RESID 45 (T): CB 71.151 71.151 70.703 0.448 RESID 46 (S): N 119.945 119.945 119.553 0.392 RESID 46 (S): HA 4.496 4.496 4.708 -0.212 RESID 46 (S): CA 57.007 57.007 56.051 0.956 RESID 46 (S): CB 63.816 63.816 64.389 -0.573 RESID 47 (R): N 128.825 128.825 126.877 1.948 RESID 47 (R): HA 4.217 4.217 4.135 0.082 RESID 47 (R): CA 59.482 59.482 58.307 1.175 RESID 47 (R): CB 29.995 29.995 30.109 -0.114 RESID 48 (R): N 118.813 118.813 118.310 0.503 RESID 48 (R): HA 4.216 4.216 4.197 0.019 RESID 48 (R): CA 59.206 59.206 58.900 0.306 RESID 48 (R): CB 30.978 30.978 30.541 0.437 RESID 49 (T): N 105.015 105.015 109.840 -4.825 RESID 49 (T): HA 4.320 4.320 4.382 -0.062 RESID 49 (T): CA 61.456 61.456 61.514 -0.058 RESID 49 (T): CB 70.527 70.527 69.381 1.146 RESID 50 (K): N 115.674 115.674 117.918 -2.244 RESID 50 (K): HA 4.045 4.045 3.927 0.118 RESID 50 (K): CA 57.858 57.858 57.223 0.635 RESID 50 (K): CB 29.040 29.040 28.854 0.186 RESID 51 (Q): N 118.027 118.027 115.519 2.508 RESID 51 (Q): HA 4.402 4.402 4.516 -0.114 RESID 51 (Q): CA 55.577 55.577 54.854 0.723 RESID 51 (Q): CB 29.802 29.802 30.478 -0.676 RESID 52 (F): N 122.149 122.149 120.358 1.791 RESID 52 (F): HA 5.577 5.577 5.512 0.065 RESID 52 (F): CA 55.515 55.515 56.809 -1.294 RESID 52 (F): CB 42.919 42.919 40.776 2.143 RESID 53 (G): N 113.270 113.270 112.710 0.560 RESID 53 (G): CA 45.554 45.554 44.193 1.361 RESID 54 (T): N 113.615 113.615 117.520 -3.905 RESID 54 (T): HA 6.034 6.034 5.121 0.913 RESID 54 (T): CA 57.841 57.841 60.546 -2.705 RESID 54 (T): CB 71.605 71.605 70.172 1.433 RESID 55 (F): N 123.708 123.708 121.591 2.117 RESID 55 (F): HA 4.850 4.850 4.902 -0.052 RESID 55 (F): CA 55.052 55.052 55.437 -0.385 RESID 55 (F): CB 37.218 37.218 38.427 -1.209 RESID 56 (P): HA 2.269 2.269 4.328 -2.059 RESID 56 (P): CA 61.844 61.844 63.212 -1.368 RESID 56 (P): CB 31.045 31.045 31.665 -0.620 RESID 57 (G): N 112.583 112.583 109.954 2.629 RESID 57 (G): CA 44.596 44.596 45.367 -0.771 RESID 58 (N): N 112.820 112.820 117.984 -5.164 RESID 58 (N): HA 4.623 4.623 4.765 -0.142 RESID 58 (N): CA 52.873 52.873 53.158 -0.285 RESID 58 (N): CB 35.033 35.033 37.704 -2.671 RESID 59 (Y): N 119.700 119.700 118.724 0.976 RESID 59 (Y): HA 4.656 4.656 4.730 -0.074 RESID 59 (Y): CA 58.197 58.197 57.594 0.603 RESID 59 (Y): CB 37.501 37.501 40.683 -3.182 RESID 60 (V): N 108.984 108.984 118.810 -9.826 RESID 60 (V): HA 5.454 5.454 4.220 1.234 RESID 60 (V): CA 58.191 58.191 60.206 -2.015 RESID 60 (V): CB 36.682 36.682 34.441 2.241 RESID 61 (K): N 118.836 118.836 125.317 -6.481 RESID 61 (K): HA 5.247 5.247 5.058 0.189 RESID 61 (K): CA 52.652 52.652 52.920 -0.268 RESID 61 (K): CB 34.744 34.744 33.951 0.793 RESID 62 (P): HA 3.516 3.516 3.886 -0.370 RESID 62 (P): CA 62.930 62.930 63.072 -0.142 RESID 62 (P): CB 31.833 31.833 32.007 -0.174 RESID 63 (L): N 122.539 122.539 121.757 0.782 RESID 63 (L): HA 4.194 4.194 4.135 0.059 RESID 63 (L): CA 54.689 54.689 54.526 0.163 RESID 63 (L): CB 42.768 42.768 41.978 0.790 N HA C CA CB H RESID 3 (S): -0.558 -0.224 ----- 0.609 -0.312 ----- RESID 4 (Q): -0.666 0.122 ----- -0.338 0.352 ----- RESID 5 (D): -3.121 -0.082 ----- 0.408 -0.808 ----- RESID 6 (L): -0.255 0.194 ----- 1.070 -0.234 ----- RESID 7 (F): 0.751 0.134 ----- 0.619 0.974 ----- RESID 8 (S): 2.006 0.057 ----- 0.653 -0.239 ----- RESID 9 (Y): 3.073 0.323 ----- -0.710 0.264 ----- RESID 10 (Q): -1.147 0.227 ----- -0.475 0.187 ----- RESID 11 (A): -0.450 0.180 ----- 1.684 -0.967 ----- RESID 12 (L): 2.991 0.050 ----- -2.211 1.786 ----- RESID 13 (Y): -2.194 -0.005 ----- -2.314 0.967 ----- RESID 14 (S): -2.943 -0.281 ----- -0.199 0.405 ----- RESID 15 (Y): -5.063 -0.001 ----- 1.461 0.888 ----- RESID 16 (I): -0.175 0.079 ----- 0.287 0.415 ----- RESID 17 (P): ----- -0.209 ----- 0.671 1.996 ----- RESID 18 (Q): -2.316 0.337 ----- -2.942 1.655 ----- RESID 19 (N): -0.865 -0.020 ----- -0.115 3.536 ----- RESID 20 (D): -0.156 -0.133 ----- 1.201 -0.759 ----- RESID 21 (D): -1.466 0.264 ----- -3.435 -1.325 ----- RESID 22 (E): 1.602 0.266 ----- -0.902 0.629 ----- RESID 23 (L): 2.252 -0.245 ----- -0.580 1.717 ----- RESID 24 (E): -3.103 0.092 ----- -0.230 -0.178 ----- RESID 25 (L): -2.606 -0.072 ----- 0.585 0.162 ----- RESID 26 (R): -0.639 -0.005 ----- 0.665 -0.172 ----- RESID 27 (D): -0.672 -0.895 ----- 0.800 -0.452 ----- RESID 28 (G): 1.837 ----- ----- -0.927 ----- ----- RESID 29 (D): 3.093 -0.292 ----- 2.555 -1.347 ----- RESID 30 (I): -3.385 -0.163 ----- -0.131 -0.948 ----- RESID 31 (V): -2.712 0.077 ----- -0.466 -1.495 ----- RESID 32 (D): -2.982 0.363 ----- 0.468 -2.100 ----- RESID 33 (V): 1.896 -0.672 ----- 2.882 0.954 ----- RESID 34 (M): 0.049 0.085 ----- 0.205 2.651 ----- RESID 35 (E): -0.809 -0.104 ----- 0.059 0.264 ----- RESID 36 (K): -2.629 -0.493 ----- 0.340 0.422 ----- RESID 37 (C): -2.592 0.016 ----- -0.572 -1.045 ----- RESID 38 (D): -2.065 -0.037 ----- -0.006 -0.373 ----- RESID 39 (D): -0.589 0.224 ----- -0.600 0.102 ----- RESID 40 (G): 0.581 ----- ----- 0.473 ----- ----- RESID 41 (W): 6.400 -0.591 ----- 4.906 -3.383 ----- RESID 42 (F): 3.886 -0.083 ----- -3.796 -1.369 ----- RESID 43 (V): 2.742 0.458 ----- -0.525 2.000 ----- RESID 44 (G): 3.942 ----- ----- 2.136 ----- ----- RESID 45 (T): -5.041 0.345 ----- -0.959 0.448 ----- RESID 46 (S): 0.392 -0.212 ----- 0.956 -0.573 ----- RESID 47 (R): 1.948 0.082 ----- 1.175 -0.114 ----- RESID 48 (R): 0.503 0.019 ----- 0.306 0.437 ----- RESID 49 (T): -4.825 -0.062 ----- -0.058 1.146 ----- RESID 50 (K): -2.244 0.118 ----- 0.635 0.186 ----- RESID 51 (Q): 2.508 -0.114 ----- 0.723 -0.676 ----- RESID 52 (F): 1.791 0.065 ----- -1.294 2.143 ----- RESID 53 (G): 0.560 ----- ----- 1.361 ----- ----- RESID 54 (T): -3.905 0.913 ----- -2.705 1.433 ----- RESID 55 (F): 2.117 -0.052 ----- -0.385 -1.209 ----- RESID 56 (P): ----- -2.059 ----- -1.368 -0.620 ----- RESID 57 (G): 2.629 ----- ----- -0.771 ----- ----- RESID 58 (N): -5.164 -0.142 ----- -0.285 -2.671 ----- RESID 59 (Y): 0.976 -0.074 ----- 0.603 -3.182 ----- RESID 60 (V): -9.826 1.234 ----- -2.015 2.241 ----- RESID 61 (K): -6.481 0.189 ----- -0.268 0.793 ----- RESID 62 (P): ----- -0.370 ----- -0.142 -0.174 ----- RESID 63 (L): 0.782 0.059 ----- 0.163 0.790 ----- DATA CS_STAT_INFO N RMS: 2.971 ppm Count: 59 Average Difference: 0.600 +/- 2.934 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 62 Average Difference: 0.025 +/- 0.493 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.446 ppm Count: 62 Average Difference: 0.046 +/- 1.457 ppm DATA CS_STAT_INFO CB RMS: 1.371 ppm Count: 57 Average Difference: -0.122 +/- 1.378 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.123 115.123 114.350 0.773 RESID 2 (T): HA 4.359 4.359 3.962 0.397 RESID 2 (T): CA 61.918 61.918 63.283 -1.365 RESID 2 (T): CB 70.007 70.007 67.858 2.149 RESID 3 (S): N 117.860 117.860 115.044 2.816 RESID 3 (S): HA 4.393 4.393 4.601 -0.208 RESID 3 (S): CA 58.538 58.538 56.952 1.586 RESID 3 (S): CB 63.865 63.865 65.002 -1.137 RESID 4 (Q): N 121.904 121.904 121.517 0.387 RESID 4 (Q): HA 4.287 4.287 4.284 0.003 RESID 4 (Q): CA 55.929 55.929 56.235 -0.306 RESID 4 (Q): CB 29.431 29.431 29.332 0.099 RESID 5 (D): N 121.274 121.274 124.340 -3.066 RESID 5 (D): HA 4.515 4.515 4.554 -0.039 RESID 5 (D): CA 54.622 54.622 54.470 0.152 RESID 5 (D): CB 41.180 41.180 41.589 -0.409 RESID 6 (L): N 121.060 121.060 121.988 -0.928 RESID 6 (L): HA 4.256 4.256 4.127 0.129 RESID 6 (L): CA 55.057 55.057 54.428 0.628 RESID 6 (L): CB 42.710 42.710 42.800 -0.090 RESID 7 (F): N 119.312 119.312 117.608 1.704 RESID 7 (F): HA 4.852 4.852 4.640 0.212 RESID 7 (F): CA 56.964 56.964 56.984 -0.020 RESID 7 (F): CB 40.497 40.497 39.322 1.175 RESID 8 (S): N 117.645 117.645 115.735 1.910 RESID 8 (S): HA 5.341 5.341 5.676 -0.335 RESID 8 (S): CA 58.530 58.530 56.878 1.652 RESID 8 (S): CB 64.615 64.615 66.402 -1.787 RESID 9 (Y): N 123.973 123.973 120.624 3.349 RESID 9 (Y): HA 5.071 5.071 4.811 0.260 RESID 9 (Y): CA 56.623 56.623 57.322 -0.699 RESID 9 (Y): CB 42.716 42.716 42.848 -0.132 RESID 10 (Q): N 119.777 119.777 121.167 -1.390 RESID 10 (Q): HA 5.449 5.449 5.443 0.006 RESID 10 (Q): CA 53.206 53.206 53.405 -0.199 RESID 10 (Q): CB 32.834 32.834 32.741 0.093 RESID 11 (A): N 128.040 128.040 128.763 -0.723 RESID 11 (A): HA 4.674 4.674 4.511 0.163 RESID 11 (A): CA 52.798 52.798 51.201 1.597 RESID 11 (A): CB 19.060 19.060 20.041 -0.981 RESID 12 (L): N 126.475 126.475 123.977 2.498 RESID 12 (L): HA 3.959 3.959 3.888 0.071 RESID 12 (L): CA 55.132 55.132 57.363 -2.231 RESID 12 (L): CB 43.791 43.791 41.968 1.823 RESID 13 (Y): N 112.484 112.484 113.690 -1.206 RESID 13 (Y): HA 4.753 4.753 4.722 0.031 RESID 13 (Y): CA 53.592 53.592 55.691 -2.099 RESID 13 (Y): CB 42.569 42.569 41.546 1.023 RESID 14 (S): N 113.568 113.568 117.724 -4.156 RESID 14 (S): HA 4.397 4.397 4.519 -0.122 RESID 14 (S): CA 58.401 58.401 58.992 -0.591 RESID 14 (S): CB 64.028 64.028 63.556 0.472 RESID 15 (Y): N 122.458 122.458 127.756 -5.298 RESID 15 (Y): HA 4.694 4.694 4.741 -0.047 RESID 15 (Y): CA 59.127 59.127 57.472 1.655 RESID 15 (Y): CB 42.084 42.084 41.407 0.676 RESID 16 (I): N 129.002 129.002 127.937 1.065 RESID 16 (I): HA 4.333 4.333 4.355 -0.022 RESID 16 (I): CA 56.360 56.360 56.729 -0.369 RESID 16 (I): CB 37.998 37.998 37.345 0.653 RESID 17 (P): HA 4.375 4.375 4.592 -0.217 RESID 17 (P): CA 63.614 63.614 63.032 0.582 RESID 17 (P): CB 34.016 34.016 32.280 1.736 RESID 18 (Q): N 120.610 120.610 122.799 -2.189 RESID 18 (Q): HA 4.326 4.326 4.191 0.135 RESID 18 (Q): CA 54.774 54.774 56.775 -2.001 RESID 18 (Q): CB 30.867 30.867 29.644 1.223 RESID 19 (N): N 114.130 114.130 118.074 -3.944 RESID 19 (N): HA 4.877 4.877 4.984 -0.107 RESID 19 (N): CA 52.046 52.046 52.102 -0.056 RESID 19 (N): CB 44.116 44.116 40.517 3.599 RESID 20 (D): N 119.849 119.849 119.972 -0.123 RESID 20 (D): HA 4.409 4.409 4.546 -0.137 RESID 20 (D): CA 56.761 56.761 55.729 1.032 RESID 20 (D): CB 40.427 40.427 40.757 -0.330 RESID 21 (D): N 116.249 116.249 117.690 -1.441 RESID 21 (D): HA 4.716 4.716 4.637 0.079 RESID 21 (D): CA 52.903 52.903 54.909 -2.006 RESID 21 (D): CB 39.519 39.519 41.052 -1.533 RESID 22 (E): N 119.836 119.836 119.006 0.830 RESID 22 (E): HA 5.306 5.306 4.897 0.409 RESID 22 (E): CA 54.842 54.842 55.861 -1.020 RESID 22 (E): CB 31.813 31.813 31.323 0.490 RESID 23 (L): N 124.087 124.087 120.764 3.323 RESID 23 (L): HA 4.351 4.351 4.639 -0.288 RESID 23 (L): CA 53.197 53.197 53.300 -0.103 RESID 23 (L): CB 45.612 45.612 45.317 0.295 RESID 24 (E): N 122.201 122.201 124.747 -2.546 RESID 24 (E): HA 4.564 4.564 4.445 0.119 RESID 24 (E): CA 56.198 56.198 56.545 -0.347 RESID 24 (E): CB 29.835 29.835 30.005 -0.170 RESID 25 (L): N 125.205 125.205 127.991 -2.786 RESID 25 (L): HA 4.611 4.611 4.672 -0.061 RESID 25 (L): CA 53.546 53.546 52.761 0.785 RESID 25 (L): CB 45.114 45.114 44.864 0.250 RESID 26 (R): N 124.847 124.847 124.983 -0.136 RESID 26 (R): HA 4.725 4.725 4.651 0.074 RESID 26 (R): CA 54.196 54.196 53.540 0.656 RESID 26 (R): CB 32.565 32.565 33.946 -1.381 RESID 27 (D): N 121.325 121.325 120.544 0.781 RESID 27 (D): HA 3.429 3.429 4.217 -0.788 RESID 27 (D): CA 56.050 56.050 55.327 0.723 RESID 27 (D): CB 40.214 40.214 40.742 -0.528 RESID 28 (G): N 113.421 113.421 110.741 2.680 RESID 28 (G): CA 44.889 44.889 45.304 -0.415 RESID 29 (D): N 122.317 122.317 119.337 2.980 RESID 29 (D): HA 4.456 4.456 4.939 -0.483 RESID 29 (D): CA 55.528 55.528 51.843 3.685 RESID 29 (D): CB 41.558 41.558 43.866 -2.308 RESID 30 (I): N 121.394 121.394 123.225 -1.831 RESID 30 (I): HA 5.001 5.001 5.465 -0.464 RESID 30 (I): CA 59.890 59.890 60.398 -0.508 RESID 30 (I): CB 38.220 38.220 39.858 -1.639 RESID 31 (V): N 124.770 124.770 127.855 -3.085 RESID 31 (V): HA 4.874 4.874 4.597 0.277 RESID 31 (V): CA 58.941 58.941 60.290 -1.349 RESID 31 (V): CB 35.084 35.084 36.135 -1.051 RESID 32 (D): N 124.983 124.983 128.284 -3.301 RESID 32 (D): HA 5.369 5.369 4.954 0.415 RESID 32 (D): CA 54.018 54.018 52.716 1.302 RESID 32 (D): CB 42.325 42.325 44.165 -1.840 RESID 33 (V): N 127.010 127.010 126.595 0.415 RESID 33 (V): HA 4.155 4.155 5.208 -1.053 RESID 33 (V): CA 64.228 64.228 60.996 3.232 RESID 33 (V): CB 33.262 33.262 32.182 1.080 RESID 34 (M): N 126.236 126.236 127.353 -1.117 RESID 34 (M): HA 4.646 4.646 4.501 0.145 RESID 34 (M): CA 56.039 56.039 55.561 0.478 RESID 34 (M): CB 35.364 35.364 32.804 2.560 RESID 35 (E): N 118.007 118.007 118.747 -0.740 RESID 35 (E): HA 4.474 4.474 4.567 -0.093 RESID 35 (E): CA 55.556 55.556 55.826 -0.270 RESID 35 (E): CB 33.470 33.470 33.414 0.056 RESID 36 (K): N 124.151 124.151 125.479 -1.328 RESID 36 (K): HA 4.361 4.361 5.140 -0.779 RESID 36 (K): CA 55.577 55.577 54.728 0.849 RESID 36 (K): CB 32.981 32.981 33.142 -0.161 RESID 37 (C): N 122.385 122.385 124.930 -2.545 RESID 37 (C): HA 4.592 4.592 4.559 0.033 RESID 37 (C): CA 58.377 58.377 59.221 -0.844 RESID 37 (C): CB 29.217 29.217 29.942 -0.725 RESID 38 (D): N 123.591 123.591 124.631 -1.040 RESID 38 (D): HA 4.355 4.355 4.364 -0.009 RESID 38 (D): CA 56.755 56.755 57.431 -0.676 RESID 38 (D): CB 40.300 40.300 40.785 -0.485 RESID 39 (D): N 117.190 117.190 117.534 -0.344 RESID 39 (D): HA 4.472 4.472 4.582 -0.110 RESID 39 (D): CA 53.216 53.216 54.081 -0.865 RESID 39 (D): CB 40.130 40.130 41.325 -1.196 RESID 40 (G): N 105.575 105.575 107.150 -1.575 RESID 40 (G): CA 44.975 44.975 44.425 0.550 RESID 41 (W): N 123.669 123.669 121.139 2.530 RESID 41 (W): HA 4.057 4.057 4.408 -0.351 RESID 41 (W): CA 58.452 58.452 55.336 3.116 RESID 41 (W): CB 27.230 27.230 28.896 -1.667 RESID 42 (F): N 120.474 120.474 121.001 -0.527 RESID 42 (F): HA 5.342 5.342 5.508 -0.166 RESID 42 (F): CA 51.448 51.448 55.563 -4.115 RESID 42 (F): CB 40.630 40.630 41.357 -0.727 RESID 43 (V): N 121.847 121.847 119.270 2.577 RESID 43 (V): HA 4.623 4.623 4.273 0.350 RESID 43 (V): CA 61.175 61.175 61.799 -0.624 RESID 43 (V): CB 34.518 34.518 32.687 1.831 RESID 44 (G): N 113.784 113.784 109.935 3.849 RESID 44 (G): CA 46.888 46.888 44.842 2.046 RESID 45 (T): N 112.652 112.652 117.766 -5.114 RESID 45 (T): HA 5.506 5.506 5.286 0.220 RESID 45 (T): CA 60.396 60.396 61.972 -1.576 RESID 45 (T): CB 71.151 71.151 70.693 0.458 RESID 46 (S): N 119.945 119.945 120.067 -0.122 RESID 46 (S): HA 4.496 4.496 4.764 -0.268 RESID 46 (S): CA 57.007 57.007 57.497 -0.490 RESID 46 (S): CB 63.816 63.816 64.391 -0.575 RESID 47 (R): N 128.825 128.825 127.794 1.031 RESID 47 (R): HA 4.217 4.217 4.176 0.041 RESID 47 (R): CA 59.482 59.482 57.802 1.680 RESID 47 (R): CB 29.995 29.995 29.890 0.105 RESID 48 (R): N 118.813 118.813 119.206 -0.393 RESID 48 (R): HA 4.216 4.216 4.258 -0.042 RESID 48 (R): CA 59.206 59.206 59.274 -0.068 RESID 48 (R): CB 30.978 30.978 30.165 0.813 RESID 49 (T): N 105.015 105.015 110.655 -5.640 RESID 49 (T): HA 4.320 4.320 4.384 -0.064 RESID 49 (T): CA 61.456 61.456 61.329 0.127 RESID 49 (T): CB 70.527 70.527 68.752 1.775 RESID 50 (K): N 115.674 115.674 117.567 -1.893 RESID 50 (K): HA 4.045 4.045 4.140 -0.095 RESID 50 (K): CA 57.858 57.858 57.616 0.242 RESID 50 (K): CB 29.040 29.040 29.631 -0.591 RESID 51 (Q): N 118.027 118.027 116.090 1.937 RESID 51 (Q): HA 4.402 4.402 4.532 -0.130 RESID 51 (Q): CA 55.577 55.577 54.463 1.114 RESID 51 (Q): CB 29.802 29.802 31.497 -1.695 RESID 52 (F): N 122.149 122.149 118.234 3.915 RESID 52 (F): HA 5.577 5.577 5.771 -0.194 RESID 52 (F): CA 55.515 55.515 55.291 0.224 RESID 52 (F): CB 42.919 42.919 41.290 1.629 RESID 53 (G): N 113.270 113.270 114.023 -0.753 RESID 53 (G): CA 45.554 45.554 44.390 1.164 RESID 54 (T): N 113.615 113.615 116.820 -3.205 RESID 54 (T): HA 6.034 6.034 5.072 0.962 RESID 54 (T): CA 57.841 57.841 60.639 -2.798 RESID 54 (T): CB 71.605 71.605 70.554 1.051 RESID 55 (F): N 123.708 123.708 121.918 1.790 RESID 55 (F): HA 4.850 4.850 4.951 -0.101 RESID 55 (F): CA 55.052 55.052 55.411 -0.359 RESID 55 (F): CB 37.218 37.218 38.508 -1.290 RESID 56 (P): HA 2.269 2.269 3.357 -1.088 RESID 56 (P): CA 61.844 61.844 62.747 -0.903 RESID 56 (P): CB 31.045 31.045 30.927 0.118 RESID 57 (G): N 112.583 112.583 109.470 3.113 RESID 57 (G): CA 44.596 44.596 45.542 -0.946 RESID 58 (N): N 112.820 112.820 115.468 -2.648 RESID 58 (N): HA 4.623 4.623 4.506 0.117 RESID 58 (N): CA 52.873 52.873 53.345 -0.472 RESID 58 (N): CB 35.033 35.033 37.596 -2.563 RESID 59 (Y): N 119.700 119.700 119.134 0.566 RESID 59 (Y): HA 4.656 4.656 4.673 -0.017 RESID 59 (Y): CA 58.197 58.197 57.398 0.799 RESID 59 (Y): CB 37.501 37.501 40.342 -2.841 RESID 60 (V): N 108.984 108.984 118.612 -9.628 RESID 60 (V): HA 5.454 5.454 4.233 1.221 RESID 60 (V): CA 58.191 58.191 59.790 -1.599 RESID 60 (V): CB 36.682 36.682 34.766 1.916 RESID 61 (K): N 118.836 118.836 124.330 -5.494 RESID 61 (K): HA 5.247 5.247 5.033 0.214 RESID 61 (K): CA 52.652 52.652 52.977 -0.325 RESID 61 (K): CB 34.744 34.744 33.325 1.419 RESID 62 (P): HA 3.516 3.516 3.964 -0.448 RESID 62 (P): CA 62.930 62.930 62.995 -0.065 RESID 62 (P): CB 31.833 31.833 31.962 -0.129 RESID 63 (L): N 122.539 122.539 122.487 0.052 RESID 63 (L): HA 4.194 4.194 4.312 -0.118 RESID 63 (L): CA 54.689 54.689 54.958 -0.269 RESID 63 (L): CB 42.768 42.768 42.066 0.702 N HA C CA CB H RESID 3 (S): 2.816 -0.208 ----- 1.586 -1.137 ----- RESID 4 (Q): 0.387 0.003 ----- -0.306 0.099 ----- RESID 5 (D): -3.066 -0.039 ----- 0.152 -0.409 ----- RESID 6 (L): -0.928 0.129 ----- 0.628 -0.090 ----- RESID 7 (F): 1.704 0.212 ----- -0.020 1.175 ----- RESID 8 (S): 1.910 -0.335 ----- 1.652 -1.787 ----- RESID 9 (Y): 3.349 0.260 ----- -0.699 -0.132 ----- RESID 10 (Q): -1.390 0.006 ----- -0.199 0.093 ----- RESID 11 (A): -0.723 0.163 ----- 1.597 -0.981 ----- RESID 12 (L): 2.498 0.071 ----- -2.231 1.823 ----- RESID 13 (Y): -1.206 0.031 ----- -2.099 1.023 ----- RESID 14 (S): -4.156 -0.122 ----- -0.591 0.472 ----- RESID 15 (Y): -5.298 -0.047 ----- 1.655 0.676 ----- RESID 16 (I): 1.065 -0.022 ----- -0.369 0.653 ----- RESID 17 (P): ----- -0.217 ----- 0.582 1.736 ----- RESID 18 (Q): -2.189 0.135 ----- -2.001 1.223 ----- RESID 19 (N): -3.944 -0.107 ----- -0.056 3.599 ----- RESID 20 (D): -0.123 -0.137 ----- 1.032 -0.330 ----- RESID 21 (D): -1.441 0.079 ----- -2.006 -1.533 ----- RESID 22 (E): 0.830 0.409 ----- -1.020 0.490 ----- RESID 23 (L): 3.323 -0.288 ----- -0.103 0.295 ----- RESID 24 (E): -2.546 0.119 ----- -0.347 -0.170 ----- RESID 25 (L): -2.786 -0.061 ----- 0.785 0.250 ----- RESID 26 (R): -0.136 0.074 ----- 0.656 -1.381 ----- RESID 27 (D): 0.781 -0.788 ----- 0.723 -0.528 ----- RESID 28 (G): 2.680 ----- ----- -0.415 ----- ----- RESID 29 (D): 2.980 -0.483 ----- 3.685 -2.308 ----- RESID 30 (I): -1.831 -0.464 ----- -0.508 -1.639 ----- RESID 31 (V): -3.085 0.277 ----- -1.349 -1.051 ----- RESID 32 (D): -3.301 0.415 ----- 1.302 -1.840 ----- RESID 33 (V): 0.415 -1.053 ----- 3.232 1.080 ----- RESID 34 (M): -1.117 0.145 ----- 0.478 2.560 ----- RESID 35 (E): -0.740 -0.093 ----- -0.270 0.056 ----- RESID 36 (K): -1.328 -0.779 ----- 0.849 -0.161 ----- RESID 37 (C): -2.545 0.033 ----- -0.844 -0.725 ----- RESID 38 (D): -1.040 -0.009 ----- -0.676 -0.485 ----- RESID 39 (D): -0.344 -0.110 ----- -0.865 -1.196 ----- RESID 40 (G): -1.575 ----- ----- 0.550 ----- ----- RESID 41 (W): 2.530 -0.351 ----- 3.116 -1.667 ----- RESID 42 (F): -0.527 -0.166 ----- -4.115 -0.727 ----- RESID 43 (V): 2.577 0.350 ----- -0.624 1.831 ----- RESID 44 (G): 3.849 ----- ----- 2.046 ----- ----- RESID 45 (T): -5.114 0.220 ----- -1.576 0.458 ----- RESID 46 (S): -0.122 -0.268 ----- -0.490 -0.575 ----- RESID 47 (R): 1.031 0.041 ----- 1.680 0.105 ----- RESID 48 (R): -0.393 -0.042 ----- -0.068 0.813 ----- RESID 49 (T): -5.640 -0.064 ----- 0.127 1.775 ----- RESID 50 (K): -1.893 -0.095 ----- 0.242 -0.591 ----- RESID 51 (Q): 1.937 -0.130 ----- 1.114 -1.695 ----- RESID 52 (F): 3.915 -0.194 ----- 0.224 1.629 ----- RESID 53 (G): -0.753 ----- ----- 1.164 ----- ----- RESID 54 (T): -3.205 0.962 ----- -2.798 1.051 ----- RESID 55 (F): 1.790 -0.101 ----- -0.359 -1.290 ----- RESID 56 (P): ----- -1.088 ----- -0.903 0.118 ----- RESID 57 (G): 3.113 ----- ----- -0.946 ----- ----- RESID 58 (N): -2.648 0.117 ----- -0.472 -2.563 ----- RESID 59 (Y): 0.566 -0.017 ----- 0.799 -2.841 ----- RESID 60 (V): -9.628 1.221 ----- -1.599 1.916 ----- RESID 61 (K): -5.494 0.214 ----- -0.325 1.419 ----- RESID 62 (P): ----- -0.448 ----- -0.065 -0.129 ----- RESID 63 (L): 0.052 -0.118 ----- -0.269 0.702 ----- DATA CS_STAT_INFO N RMS: 2.792 ppm Count: 59 Average Difference: 0.600 +/- 2.751 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 62 Average Difference: 0.049 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.388 ppm Count: 62 Average Difference: 0.021 +/- 1.399 ppm DATA CS_STAT_INFO CB RMS: 1.342 ppm Count: 57 Average Difference: -0.023 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.123 115.123 121.289 -6.166 RESID 2 (T): HA 4.359 4.359 4.430 -0.071 RESID 2 (T): CA 61.918 61.918 63.044 -1.126 RESID 2 (T): CB 70.007 70.007 69.010 0.997 RESID 3 (S): N 117.860 117.860 121.121 -3.261 RESID 3 (S): HA 4.393 4.393 4.698 -0.305 RESID 3 (S): CA 58.538 58.538 57.505 1.033 RESID 3 (S): CB 63.865 63.865 65.002 -1.137 RESID 4 (Q): N 121.904 121.904 119.186 2.718 RESID 4 (Q): HA 4.287 4.287 4.102 0.185 RESID 4 (Q): CA 55.929 55.929 56.056 -0.127 RESID 4 (Q): CB 29.431 29.431 28.755 0.676 RESID 5 (D): N 121.274 121.274 120.857 0.417 RESID 5 (D): HA 4.515 4.515 4.725 -0.210 RESID 5 (D): CA 54.622 54.622 53.278 1.345 RESID 5 (D): CB 41.180 41.180 41.843 -0.662 RESID 6 (L): N 121.060 121.060 119.749 1.311 RESID 6 (L): HA 4.256 4.256 3.959 0.297 RESID 6 (L): CA 55.057 55.057 54.553 0.504 RESID 6 (L): CB 42.710 42.710 42.792 -0.082 RESID 7 (F): N 119.312 119.312 117.960 1.352 RESID 7 (F): HA 4.852 4.852 4.696 0.156 RESID 7 (F): CA 56.964 56.964 56.689 0.275 RESID 7 (F): CB 40.497 40.497 40.947 -0.450 RESID 8 (S): N 117.645 117.645 114.684 2.961 RESID 8 (S): HA 5.341 5.341 5.598 -0.257 RESID 8 (S): CA 58.530 58.530 57.072 1.458 RESID 8 (S): CB 64.615 64.615 65.291 -0.676 RESID 9 (Y): N 123.973 123.973 120.741 3.232 RESID 9 (Y): HA 5.071 5.071 4.859 0.212 RESID 9 (Y): CA 56.623 56.623 56.963 -0.340 RESID 9 (Y): CB 42.716 42.716 42.283 0.432 RESID 10 (Q): N 119.777 119.777 121.011 -1.234 RESID 10 (Q): HA 5.449 5.449 5.238 0.211 RESID 10 (Q): CA 53.206 53.206 53.584 -0.378 RESID 10 (Q): CB 32.834 32.834 32.663 0.171 RESID 11 (A): N 128.040 128.040 128.517 -0.477 RESID 11 (A): HA 4.674 4.674 4.504 0.170 RESID 11 (A): CA 52.798 52.798 51.145 1.653 RESID 11 (A): CB 19.060 19.060 19.989 -0.929 RESID 12 (L): N 126.475 126.475 124.362 2.113 RESID 12 (L): HA 3.959 3.959 3.920 0.039 RESID 12 (L): CA 55.132 55.132 57.182 -2.050 RESID 12 (L): CB 43.791 43.791 42.025 1.766 RESID 13 (Y): N 112.484 112.484 111.172 1.312 RESID 13 (Y): HA 4.753 4.753 5.032 -0.279 RESID 13 (Y): CA 53.592 53.592 55.609 -2.017 RESID 13 (Y): CB 42.569 42.569 42.686 -0.117 RESID 14 (S): N 113.568 113.568 116.358 -2.790 RESID 14 (S): HA 4.397 4.397 4.531 -0.134 RESID 14 (S): CA 58.401 58.401 57.823 0.578 RESID 14 (S): CB 64.028 64.028 64.419 -0.391 RESID 15 (Y): N 122.458 122.458 125.892 -3.434 RESID 15 (Y): HA 4.694 4.694 4.654 0.040 RESID 15 (Y): CA 59.127 59.127 57.801 1.326 RESID 15 (Y): CB 42.084 42.084 40.975 1.109 RESID 16 (I): N 129.002 129.002 127.668 1.334 RESID 16 (I): HA 4.333 4.333 4.354 -0.021 RESID 16 (I): CA 56.360 56.360 56.416 -0.056 RESID 16 (I): CB 37.998 37.998 37.576 0.422 RESID 17 (P): HA 4.375 4.375 4.683 -0.308 RESID 17 (P): CA 63.614 63.614 62.813 0.801 RESID 17 (P): CB 34.016 34.016 32.144 1.872 RESID 18 (Q): N 120.610 120.610 123.137 -2.527 RESID 18 (Q): HA 4.326 4.326 4.123 0.203 RESID 18 (Q): CA 54.774 54.774 57.294 -2.520 RESID 18 (Q): CB 30.867 30.867 29.478 1.389 RESID 19 (N): N 114.130 114.130 117.536 -3.406 RESID 19 (N): HA 4.877 4.877 4.975 -0.098 RESID 19 (N): CA 52.046 52.046 52.124 -0.078 RESID 19 (N): CB 44.116 44.116 40.518 3.598 RESID 20 (D): N 119.849 119.849 119.636 0.213 RESID 20 (D): HA 4.409 4.409 4.521 -0.112 RESID 20 (D): CA 56.761 56.761 56.371 0.390 RESID 20 (D): CB 40.427 40.427 40.718 -0.291 RESID 21 (D): N 116.249 116.249 117.016 -0.767 RESID 21 (D): HA 4.716 4.716 4.579 0.137 RESID 21 (D): CA 52.903 52.903 55.826 -2.923 RESID 21 (D): CB 39.519 39.519 41.080 -1.561 RESID 22 (E): N 119.836 119.836 118.644 1.192 RESID 22 (E): HA 5.306 5.306 5.185 0.121 RESID 22 (E): CA 54.842 54.842 56.177 -1.335 RESID 22 (E): CB 31.813 31.813 31.198 0.615 RESID 23 (L): N 124.087 124.087 121.498 2.589 RESID 23 (L): HA 4.351 4.351 4.714 -0.363 RESID 23 (L): CA 53.197 53.197 53.483 -0.286 RESID 23 (L): CB 45.612 45.612 45.080 0.532 RESID 24 (E): N 122.201 122.201 124.208 -2.007 RESID 24 (E): HA 4.564 4.564 4.399 0.165 RESID 24 (E): CA 56.198 56.198 56.578 -0.380 RESID 24 (E): CB 29.835 29.835 29.905 -0.070 RESID 25 (L): N 125.205 125.205 127.892 -2.687 RESID 25 (L): HA 4.611 4.611 4.554 0.057 RESID 25 (L): CA 53.546 53.546 52.972 0.574 RESID 25 (L): CB 45.114 45.114 44.153 0.961 RESID 26 (R): N 124.847 124.847 124.171 0.676 RESID 26 (R): HA 4.725 4.725 4.654 0.071 RESID 26 (R): CA 54.196 54.196 53.599 0.597 RESID 26 (R): CB 32.565 32.565 34.023 -1.458 RESID 27 (D): N 121.325 121.325 120.769 0.556 RESID 27 (D): HA 3.429 3.429 4.422 -0.993 RESID 27 (D): CA 56.050 56.050 55.900 0.150 RESID 27 (D): CB 40.214 40.214 40.567 -0.353 RESID 28 (G): N 113.421 113.421 111.596 1.825 RESID 28 (G): CA 44.889 44.889 45.410 -0.520 RESID 29 (D): N 122.317 122.317 119.456 2.861 RESID 29 (D): HA 4.456 4.456 4.820 -0.364 RESID 29 (D): CA 55.528 55.528 52.359 3.169 RESID 29 (D): CB 41.558 41.558 43.557 -1.999 RESID 30 (I): N 121.394 121.394 123.100 -1.706 RESID 30 (I): HA 5.001 5.001 5.295 -0.294 RESID 30 (I): CA 59.890 59.890 59.971 -0.081 RESID 30 (I): CB 38.220 38.220 39.642 -1.422 RESID 31 (V): N 124.770 124.770 126.659 -1.889 RESID 31 (V): HA 4.874 4.874 4.573 0.301 RESID 31 (V): CA 58.941 58.941 60.082 -1.141 RESID 31 (V): CB 35.084 35.084 35.889 -0.805 RESID 32 (D): N 124.983 124.983 129.437 -4.454 RESID 32 (D): HA 5.369 5.369 5.011 0.358 RESID 32 (D): CA 54.018 54.018 52.678 1.339 RESID 32 (D): CB 42.325 42.325 44.081 -1.756 RESID 33 (V): N 127.010 127.010 126.896 0.114 RESID 33 (V): HA 4.155 4.155 5.036 -0.881 RESID 33 (V): CA 64.228 64.228 61.090 3.139 RESID 33 (V): CB 33.262 33.262 32.222 1.040 RESID 34 (M): N 126.236 126.236 127.282 -1.046 RESID 34 (M): HA 4.646 4.646 4.569 0.077 RESID 34 (M): CA 56.039 56.039 55.920 0.119 RESID 34 (M): CB 35.364 35.364 33.184 2.180 RESID 35 (E): N 118.007 118.007 118.677 -0.670 RESID 35 (E): HA 4.474 4.474 4.609 -0.135 RESID 35 (E): CA 55.556 55.556 55.727 -0.171 RESID 35 (E): CB 33.470 33.470 33.271 0.199 RESID 36 (K): N 124.151 124.151 126.153 -2.002 RESID 36 (K): HA 4.361 4.361 4.959 -0.598 RESID 36 (K): CA 55.577 55.577 55.546 0.031 RESID 36 (K): CB 32.981 32.981 34.373 -1.392 RESID 37 (C): N 122.385 122.385 124.125 -1.740 RESID 37 (C): HA 4.592 4.592 4.666 -0.074 RESID 37 (C): CA 58.377 58.377 57.203 1.174 RESID 37 (C): CB 29.217 29.217 28.147 1.070 RESID 38 (D): N 123.591 123.591 124.930 -1.339 RESID 38 (D): HA 4.355 4.355 4.469 -0.114 RESID 38 (D): CA 56.755 56.755 56.704 0.051 RESID 38 (D): CB 40.300 40.300 41.127 -0.827 RESID 39 (D): N 117.190 117.190 115.429 1.761 RESID 39 (D): HA 4.472 4.472 4.568 -0.096 RESID 39 (D): CA 53.216 53.216 54.073 -0.857 RESID 39 (D): CB 40.130 40.130 40.707 -0.577 RESID 40 (G): N 105.575 105.575 107.882 -2.307 RESID 40 (G): CA 44.975 44.975 44.505 0.470 RESID 41 (W): N 123.669 123.669 123.195 0.474 RESID 41 (W): HA 4.057 4.057 4.286 -0.229 RESID 41 (W): CA 58.452 58.452 57.636 0.816 RESID 41 (W): CB 27.230 27.230 29.381 -2.151 RESID 42 (F): N 120.474 120.474 118.760 1.714 RESID 42 (F): HA 5.342 5.342 5.459 -0.117 RESID 42 (F): CA 51.448 51.448 55.676 -4.228 RESID 42 (F): CB 40.630 40.630 41.645 -1.016 RESID 43 (V): N 121.847 121.847 120.762 1.085 RESID 43 (V): HA 4.623 4.623 4.207 0.416 RESID 43 (V): CA 61.175 61.175 61.791 -0.616 RESID 43 (V): CB 34.518 34.518 32.936 1.582 RESID 44 (G): N 113.784 113.784 108.494 5.290 RESID 44 (G): CA 46.888 46.888 45.167 1.721 RESID 45 (T): N 112.652 112.652 117.379 -4.727 RESID 45 (T): HA 5.506 5.506 5.157 0.349 RESID 45 (T): CA 60.396 60.396 61.297 -0.902 RESID 45 (T): CB 71.151 71.151 70.526 0.625 RESID 46 (S): N 119.945 119.945 120.418 -0.473 RESID 46 (S): HA 4.496 4.496 4.757 -0.261 RESID 46 (S): CA 57.007 57.007 57.151 -0.144 RESID 46 (S): CB 63.816 63.816 64.377 -0.561 RESID 47 (R): N 128.825 128.825 127.522 1.303 RESID 47 (R): HA 4.217 4.217 4.200 0.017 RESID 47 (R): CA 59.482 59.482 57.538 1.944 RESID 47 (R): CB 29.995 29.995 30.074 -0.079 RESID 48 (R): N 118.813 118.813 116.960 1.853 RESID 48 (R): HA 4.216 4.216 4.440 -0.224 RESID 48 (R): CA 59.206 59.206 57.788 1.418 RESID 48 (R): CB 30.978 30.978 30.842 0.136 RESID 49 (T): N 105.015 105.015 112.743 -7.728 RESID 49 (T): HA 4.320 4.320 4.221 0.099 RESID 49 (T): CA 61.456 61.456 62.612 -1.156 RESID 49 (T): CB 70.527 70.527 69.209 1.318 RESID 50 (K): N 115.674 115.674 117.508 -1.834 RESID 50 (K): HA 4.045 4.045 4.018 0.027 RESID 50 (K): CA 57.858 57.858 57.724 0.134 RESID 50 (K): CB 29.040 29.040 30.206 -1.166 RESID 51 (Q): N 118.027 118.027 116.336 1.691 RESID 51 (Q): HA 4.402 4.402 4.549 -0.147 RESID 51 (Q): CA 55.577 55.577 53.927 1.650 RESID 51 (Q): CB 29.802 29.802 32.027 -2.225 RESID 52 (F): N 122.149 122.149 119.935 2.214 RESID 52 (F): HA 5.577 5.577 5.414 0.163 RESID 52 (F): CA 55.515 55.515 56.998 -1.483 RESID 52 (F): CB 42.919 42.919 40.032 2.887 RESID 53 (G): N 113.270 113.270 112.438 0.832 RESID 53 (G): CA 45.554 45.554 44.154 1.400 RESID 54 (T): N 113.615 113.615 117.209 -3.594 RESID 54 (T): HA 6.034 6.034 5.128 0.906 RESID 54 (T): CA 57.841 57.841 60.706 -2.865 RESID 54 (T): CB 71.605 71.605 70.304 1.301 RESID 55 (F): N 123.708 123.708 121.709 1.999 RESID 55 (F): HA 4.850 4.850 4.907 -0.057 RESID 55 (F): CA 55.052 55.052 55.260 -0.208 RESID 55 (F): CB 37.218 37.218 38.291 -1.073 RESID 56 (P): HA 2.269 2.269 3.423 -1.154 RESID 56 (P): CA 61.844 61.844 62.946 -1.102 RESID 56 (P): CB 31.045 31.045 30.939 0.106 RESID 57 (G): N 112.583 112.583 109.065 3.518 RESID 57 (G): CA 44.596 44.596 44.572 0.025 RESID 58 (N): N 112.820 112.820 116.299 -3.479 RESID 58 (N): HA 4.623 4.623 4.746 -0.123 RESID 58 (N): CA 52.873 52.873 52.543 0.330 RESID 58 (N): CB 35.033 35.033 38.898 -3.865 RESID 59 (Y): N 119.700 119.700 120.276 -0.576 RESID 59 (Y): HA 4.656 4.656 4.657 -0.001 RESID 59 (Y): CA 58.197 58.197 58.077 0.120 RESID 59 (Y): CB 37.501 37.501 40.207 -2.706 RESID 60 (V): N 108.984 108.984 119.231 -10.247 RESID 60 (V): HA 5.454 5.454 4.216 1.238 RESID 60 (V): CA 58.191 58.191 59.892 -1.702 RESID 60 (V): CB 36.682 36.682 34.703 1.979 RESID 61 (K): N 118.836 118.836 124.195 -5.359 RESID 61 (K): HA 5.247 5.247 5.002 0.245 RESID 61 (K): CA 52.652 52.652 52.999 -0.347 RESID 61 (K): CB 34.744 34.744 33.130 1.614 RESID 62 (P): HA 3.516 3.516 3.993 -0.477 RESID 62 (P): CA 62.930 62.930 62.988 -0.058 RESID 62 (P): CB 31.833 31.833 32.008 -0.175 RESID 63 (L): N 122.539 122.539 122.584 -0.045 RESID 63 (L): HA 4.194 4.194 4.229 -0.035 RESID 63 (L): CA 54.689 54.689 55.180 -0.491 RESID 63 (L): CB 42.768 42.768 42.172 0.596 N HA C CA CB H RESID 3 (S): -3.261 -0.305 ----- 1.033 -1.137 ----- RESID 4 (Q): 2.718 0.185 ----- -0.127 0.676 ----- RESID 5 (D): 0.417 -0.210 ----- 1.345 -0.662 ----- RESID 6 (L): 1.311 0.297 ----- 0.504 -0.082 ----- RESID 7 (F): 1.352 0.156 ----- 0.275 -0.450 ----- RESID 8 (S): 2.961 -0.257 ----- 1.458 -0.676 ----- RESID 9 (Y): 3.232 0.212 ----- -0.340 0.432 ----- RESID 10 (Q): -1.234 0.211 ----- -0.378 0.171 ----- RESID 11 (A): -0.477 0.170 ----- 1.653 -0.929 ----- RESID 12 (L): 2.113 0.039 ----- -2.050 1.766 ----- RESID 13 (Y): 1.312 -0.279 ----- -2.017 -0.117 ----- RESID 14 (S): -2.790 -0.134 ----- 0.578 -0.391 ----- RESID 15 (Y): -3.434 0.040 ----- 1.326 1.109 ----- RESID 16 (I): 1.334 -0.021 ----- -0.056 0.422 ----- RESID 17 (P): ----- -0.308 ----- 0.801 1.872 ----- RESID 18 (Q): -2.527 0.203 ----- -2.520 1.389 ----- RESID 19 (N): -3.406 -0.098 ----- -0.078 3.598 ----- RESID 20 (D): 0.213 -0.112 ----- 0.390 -0.291 ----- RESID 21 (D): -0.767 0.137 ----- -2.923 -1.561 ----- RESID 22 (E): 1.192 0.121 ----- -1.335 0.615 ----- RESID 23 (L): 2.589 -0.363 ----- -0.286 0.532 ----- RESID 24 (E): -2.007 0.165 ----- -0.380 -0.070 ----- RESID 25 (L): -2.687 0.057 ----- 0.574 0.961 ----- RESID 26 (R): 0.676 0.071 ----- 0.597 -1.458 ----- RESID 27 (D): 0.556 -0.993 ----- 0.150 -0.353 ----- RESID 28 (G): 1.825 ----- ----- -0.520 ----- ----- RESID 29 (D): 2.861 -0.364 ----- 3.169 -1.999 ----- RESID 30 (I): -1.706 -0.294 ----- -0.081 -1.422 ----- RESID 31 (V): -1.889 0.301 ----- -1.141 -0.805 ----- RESID 32 (D): -4.454 0.358 ----- 1.339 -1.756 ----- RESID 33 (V): 0.114 -0.881 ----- 3.139 1.040 ----- RESID 34 (M): -1.046 0.077 ----- 0.119 2.180 ----- RESID 35 (E): -0.670 -0.135 ----- -0.171 0.199 ----- RESID 36 (K): -2.002 -0.598 ----- 0.031 -1.392 ----- RESID 37 (C): -1.740 -0.074 ----- 1.174 1.070 ----- RESID 38 (D): -1.339 -0.114 ----- 0.051 -0.827 ----- RESID 39 (D): 1.761 -0.096 ----- -0.857 -0.577 ----- RESID 40 (G): -2.307 ----- ----- 0.470 ----- ----- RESID 41 (W): 0.474 -0.229 ----- 0.816 -2.151 ----- RESID 42 (F): 1.714 -0.117 ----- -4.228 -1.016 ----- RESID 43 (V): 1.085 0.416 ----- -0.616 1.582 ----- RESID 44 (G): 5.290 ----- ----- 1.721 ----- ----- RESID 45 (T): -4.727 0.349 ----- -0.902 0.625 ----- RESID 46 (S): -0.473 -0.261 ----- -0.144 -0.561 ----- RESID 47 (R): 1.303 0.017 ----- 1.944 -0.079 ----- RESID 48 (R): 1.853 -0.224 ----- 1.418 0.136 ----- RESID 49 (T): -7.728 0.099 ----- -1.156 1.318 ----- RESID 50 (K): -1.834 0.027 ----- 0.134 -1.166 ----- RESID 51 (Q): 1.691 -0.147 ----- 1.650 -2.225 ----- RESID 52 (F): 2.214 0.163 ----- -1.483 2.887 ----- RESID 53 (G): 0.832 ----- ----- 1.400 ----- ----- RESID 54 (T): -3.594 0.906 ----- -2.865 1.301 ----- RESID 55 (F): 1.999 -0.057 ----- -0.208 -1.073 ----- RESID 56 (P): ----- -1.154 ----- -1.102 0.106 ----- RESID 57 (G): 3.518 ----- ----- 0.025 ----- ----- RESID 58 (N): -3.479 -0.123 ----- 0.330 -3.865 ----- RESID 59 (Y): -0.576 -0.001 ----- 0.120 -2.706 ----- RESID 60 (V): -10.247 1.238 ----- -1.702 1.979 ----- RESID 61 (K): -5.359 0.245 ----- -0.347 1.614 ----- RESID 62 (P): ----- -0.477 ----- -0.058 -0.175 ----- RESID 63 (L): -0.045 -0.035 ----- -0.491 0.596 ----- DATA CS_STAT_INFO N RMS: 2.942 ppm Count: 59 Average Difference: 0.567 +/- 2.912 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 62 Average Difference: 0.053 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.354 ppm Count: 62 Average Difference: 0.032 +/- 1.364 ppm DATA CS_STAT_INFO CB RMS: 1.398 ppm Count: 57 Average Difference: 0.014 +/- 1.410 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.123 115.123 112.648 2.475 RESID 2 (T): HA 4.359 4.359 4.525 -0.166 RESID 2 (T): CA 61.918 61.918 62.106 -0.188 RESID 2 (T): CB 70.007 70.007 69.070 0.938 RESID 3 (S): N 117.860 117.860 117.347 0.513 RESID 3 (S): HA 4.393 4.393 4.490 -0.097 RESID 3 (S): CA 58.538 58.538 57.431 1.107 RESID 3 (S): CB 63.865 63.865 64.470 -0.605 RESID 4 (Q): N 121.904 121.904 120.807 1.097 RESID 4 (Q): HA 4.287 4.287 4.529 -0.242 RESID 4 (Q): CA 55.929 55.929 55.127 0.802 RESID 4 (Q): CB 29.431 29.431 30.901 -1.470 RESID 5 (D): N 121.274 121.274 121.206 0.068 RESID 5 (D): HA 4.515 4.515 4.685 -0.170 RESID 5 (D): CA 54.622 54.622 53.253 1.369 RESID 5 (D): CB 41.180 41.180 41.825 -0.645 RESID 6 (L): N 121.060 121.060 118.768 2.292 RESID 6 (L): HA 4.256 4.256 3.981 0.275 RESID 6 (L): CA 55.057 55.057 55.055 0.002 RESID 6 (L): CB 42.710 42.710 42.308 0.402 RESID 7 (F): N 119.312 119.312 117.712 1.600 RESID 7 (F): HA 4.852 4.852 4.788 0.064 RESID 7 (F): CA 56.964 56.964 56.303 0.661 RESID 7 (F): CB 40.497 40.497 40.330 0.167 RESID 8 (S): N 117.645 117.645 116.265 1.380 RESID 8 (S): HA 5.341 5.341 5.393 -0.052 RESID 8 (S): CA 58.530 58.530 57.205 1.325 RESID 8 (S): CB 64.615 64.615 66.193 -1.578 RESID 9 (Y): N 123.973 123.973 120.317 3.656 RESID 9 (Y): HA 5.071 5.071 4.829 0.242 RESID 9 (Y): CA 56.623 56.623 57.044 -0.421 RESID 9 (Y): CB 42.716 42.716 42.126 0.590 RESID 10 (Q): N 119.777 119.777 121.291 -1.514 RESID 10 (Q): HA 5.449 5.449 5.368 0.081 RESID 10 (Q): CA 53.206 53.206 53.467 -0.261 RESID 10 (Q): CB 32.834 32.834 32.605 0.230 RESID 11 (A): N 128.040 128.040 128.652 -0.612 RESID 11 (A): HA 4.674 4.674 4.400 0.274 RESID 11 (A): CA 52.798 52.798 50.961 1.837 RESID 11 (A): CB 19.060 19.060 19.940 -0.880 RESID 12 (L): N 126.475 126.475 124.188 2.287 RESID 12 (L): HA 3.959 3.959 4.090 -0.131 RESID 12 (L): CA 55.132 55.132 57.313 -2.181 RESID 12 (L): CB 43.791 43.791 41.990 1.801 RESID 13 (Y): N 112.484 112.484 110.655 1.829 RESID 13 (Y): HA 4.753 4.753 4.763 -0.010 RESID 13 (Y): CA 53.592 53.592 55.214 -1.622 RESID 13 (Y): CB 42.569 42.569 39.976 2.593 RESID 14 (S): N 113.568 113.568 115.451 -1.883 RESID 14 (S): HA 4.397 4.397 4.622 -0.225 RESID 14 (S): CA 58.401 58.401 57.881 0.520 RESID 14 (S): CB 64.028 64.028 63.865 0.163 RESID 15 (Y): N 122.458 122.458 126.479 -4.021 RESID 15 (Y): HA 4.694 4.694 4.778 -0.084 RESID 15 (Y): CA 59.127 59.127 57.107 2.020 RESID 15 (Y): CB 42.084 42.084 41.799 0.285 RESID 16 (I): N 129.002 129.002 127.090 1.912 RESID 16 (I): HA 4.333 4.333 4.354 -0.021 RESID 16 (I): CA 56.360 56.360 56.692 -0.332 RESID 16 (I): CB 37.998 37.998 37.644 0.354 RESID 17 (P): HA 4.375 4.375 4.552 -0.177 RESID 17 (P): CA 63.614 63.614 62.894 0.720 RESID 17 (P): CB 34.016 34.016 32.170 1.845 RESID 18 (Q): N 120.610 120.610 123.322 -2.712 RESID 18 (Q): HA 4.326 4.326 4.111 0.215 RESID 18 (Q): CA 54.774 54.774 57.150 -2.376 RESID 18 (Q): CB 30.867 30.867 29.559 1.308 RESID 19 (N): N 114.130 114.130 116.117 -1.987 RESID 19 (N): HA 4.877 4.877 4.976 -0.099 RESID 19 (N): CA 52.046 52.046 52.035 0.011 RESID 19 (N): CB 44.116 44.116 41.059 3.057 RESID 20 (D): N 119.849 119.849 119.891 -0.042 RESID 20 (D): HA 4.409 4.409 4.488 -0.079 RESID 20 (D): CA 56.761 56.761 56.566 0.195 RESID 20 (D): CB 40.427 40.427 40.541 -0.114 RESID 21 (D): N 116.249 116.249 115.299 0.950 RESID 21 (D): HA 4.716 4.716 4.501 0.215 RESID 21 (D): CA 52.903 52.903 54.694 -1.791 RESID 21 (D): CB 39.519 39.519 40.660 -1.141 RESID 22 (E): N 119.836 119.836 119.474 0.362 RESID 22 (E): HA 5.306 5.306 5.047 0.259 RESID 22 (E): CA 54.842 54.842 55.831 -0.989 RESID 22 (E): CB 31.813 31.813 31.189 0.624 RESID 23 (L): N 124.087 124.087 121.230 2.857 RESID 23 (L): HA 4.351 4.351 4.568 -0.217 RESID 23 (L): CA 53.197 53.197 53.547 -0.350 RESID 23 (L): CB 45.612 45.612 44.296 1.316 RESID 24 (E): N 122.201 122.201 125.289 -3.088 RESID 24 (E): HA 4.564 4.564 4.288 0.276 RESID 24 (E): CA 56.198 56.198 56.514 -0.316 RESID 24 (E): CB 29.835 29.835 30.023 -0.188 RESID 25 (L): N 125.205 125.205 128.267 -3.062 RESID 25 (L): HA 4.611 4.611 4.708 -0.097 RESID 25 (L): CA 53.546 53.546 52.713 0.833 RESID 25 (L): CB 45.114 45.114 45.102 0.012 RESID 26 (R): N 124.847 124.847 124.846 0.001 RESID 26 (R): HA 4.725 4.725 4.687 0.038 RESID 26 (R): CA 54.196 54.196 53.217 0.979 RESID 26 (R): CB 32.565 32.565 32.725 -0.160 RESID 27 (D): N 121.325 121.325 121.090 0.235 RESID 27 (D): HA 3.429 3.429 4.408 -0.979 RESID 27 (D): CA 56.050 56.050 55.162 0.888 RESID 27 (D): CB 40.214 40.214 40.203 0.011 RESID 28 (G): N 113.421 113.421 111.730 1.691 RESID 28 (G): CA 44.889 44.889 45.290 -0.401 RESID 29 (D): N 122.317 122.317 119.680 2.637 RESID 29 (D): HA 4.456 4.456 4.767 -0.311 RESID 29 (D): CA 55.528 55.528 52.819 2.708 RESID 29 (D): CB 41.558 41.558 42.961 -1.403 RESID 30 (I): N 121.394 121.394 123.750 -2.356 RESID 30 (I): HA 5.001 5.001 5.286 -0.285 RESID 30 (I): CA 59.890 59.890 60.120 -0.230 RESID 30 (I): CB 38.220 38.220 39.477 -1.257 RESID 31 (V): N 124.770 124.770 127.387 -2.617 RESID 31 (V): HA 4.874 4.874 4.932 -0.058 RESID 31 (V): CA 58.941 58.941 59.476 -0.535 RESID 31 (V): CB 35.084 35.084 36.440 -1.356 RESID 32 (D): N 124.983 124.983 128.164 -3.181 RESID 32 (D): HA 5.369 5.369 5.044 0.325 RESID 32 (D): CA 54.018 54.018 53.490 0.528 RESID 32 (D): CB 42.325 42.325 44.844 -2.519 RESID 33 (V): N 127.010 127.010 123.543 3.467 RESID 33 (V): HA 4.155 4.155 4.969 -0.814 RESID 33 (V): CA 64.228 64.228 61.718 2.510 RESID 33 (V): CB 33.262 33.262 31.974 1.288 RESID 34 (M): N 126.236 126.236 127.180 -0.944 RESID 34 (M): HA 4.646 4.646 4.367 0.279 RESID 34 (M): CA 56.039 56.039 58.242 -2.203 RESID 34 (M): CB 35.364 35.364 33.384 1.980 RESID 35 (E): N 118.007 118.007 118.002 0.005 RESID 35 (E): HA 4.474 4.474 4.646 -0.172 RESID 35 (E): CA 55.556 55.556 55.291 0.265 RESID 35 (E): CB 33.470 33.470 33.202 0.268 RESID 36 (K): N 124.151 124.151 125.909 -1.758 RESID 36 (K): HA 4.361 4.361 4.902 -0.541 RESID 36 (K): CA 55.577 55.577 55.284 0.293 RESID 36 (K): CB 32.981 32.981 33.824 -0.843 RESID 37 (C): N 122.385 122.385 124.451 -2.066 RESID 37 (C): HA 4.592 4.592 4.535 0.057 RESID 37 (C): CA 58.377 58.377 58.003 0.374 RESID 37 (C): CB 29.217 29.217 28.358 0.859 RESID 38 (D): N 123.591 123.591 123.153 0.438 RESID 38 (D): HA 4.355 4.355 4.459 -0.104 RESID 38 (D): CA 56.755 56.755 56.787 -0.032 RESID 38 (D): CB 40.300 40.300 41.166 -0.866 RESID 39 (D): N 117.190 117.190 117.599 -0.409 RESID 39 (D): HA 4.472 4.472 4.713 -0.241 RESID 39 (D): CA 53.216 53.216 54.339 -1.123 RESID 39 (D): CB 40.130 40.130 40.704 -0.574 RESID 40 (G): N 105.575 105.575 111.006 -5.431 RESID 40 (G): CA 44.975 44.975 45.404 -0.429 RESID 41 (W): N 123.669 123.669 123.746 -0.077 RESID 41 (W): HA 4.057 4.057 4.404 -0.347 RESID 41 (W): CA 58.452 58.452 56.198 2.254 RESID 41 (W): CB 27.230 27.230 29.981 -2.751 RESID 42 (F): N 120.474 120.474 117.354 3.120 RESID 42 (F): HA 5.342 5.342 5.413 -0.071 RESID 42 (F): CA 51.448 51.448 55.575 -4.127 RESID 42 (F): CB 40.630 40.630 41.783 -1.153 RESID 43 (V): N 121.847 121.847 119.128 2.719 RESID 43 (V): HA 4.623 4.623 4.235 0.388 RESID 43 (V): CA 61.175 61.175 61.674 -0.499 RESID 43 (V): CB 34.518 34.518 32.599 1.919 RESID 44 (G): N 113.784 113.784 110.202 3.582 RESID 44 (G): CA 46.888 46.888 44.309 2.579 RESID 45 (T): N 112.652 112.652 118.193 -5.541 RESID 45 (T): HA 5.506 5.506 5.417 0.089 RESID 45 (T): CA 60.396 60.396 61.201 -0.805 RESID 45 (T): CB 71.151 71.151 71.153 -0.002 RESID 46 (S): N 119.945 119.945 121.698 -1.753 RESID 46 (S): HA 4.496 4.496 4.860 -0.364 RESID 46 (S): CA 57.007 57.007 58.578 -1.571 RESID 46 (S): CB 63.816 63.816 64.487 -0.671 RESID 47 (R): N 128.825 128.825 125.644 3.181 RESID 47 (R): HA 4.217 4.217 4.104 0.113 RESID 47 (R): CA 59.482 59.482 58.239 1.243 RESID 47 (R): CB 29.995 29.995 29.816 0.179 RESID 48 (R): N 118.813 118.813 116.467 2.346 RESID 48 (R): HA 4.216 4.216 4.216 0.000 RESID 48 (R): CA 59.206 59.206 58.591 0.615 RESID 48 (R): CB 30.978 30.978 29.816 1.162 RESID 49 (T): N 105.015 105.015 111.107 -6.092 RESID 49 (T): HA 4.320 4.320 4.418 -0.098 RESID 49 (T): CA 61.456 61.456 61.885 -0.429 RESID 49 (T): CB 70.527 70.527 69.884 0.643 RESID 50 (K): N 115.674 115.674 119.282 -3.608 RESID 50 (K): HA 4.045 4.045 4.086 -0.041 RESID 50 (K): CA 57.858 57.858 57.532 0.326 RESID 50 (K): CB 29.040 29.040 29.157 -0.117 RESID 51 (Q): N 118.027 118.027 116.913 1.114 RESID 51 (Q): HA 4.402 4.402 4.428 -0.026 RESID 51 (Q): CA 55.577 55.577 55.449 0.128 RESID 51 (Q): CB 29.802 29.802 30.140 -0.338 RESID 52 (F): N 122.149 122.149 118.361 3.788 RESID 52 (F): HA 5.577 5.577 5.806 -0.229 RESID 52 (F): CA 55.515 55.515 55.862 -0.347 RESID 52 (F): CB 42.919 42.919 41.213 1.706 RESID 53 (G): N 113.270 113.270 113.587 -0.317 RESID 53 (G): CA 45.554 45.554 44.339 1.215 RESID 54 (T): N 113.615 113.615 117.610 -3.995 RESID 54 (T): HA 6.034 6.034 5.196 0.838 RESID 54 (T): CA 57.841 57.841 60.697 -2.856 RESID 54 (T): CB 71.605 71.605 70.344 1.261 RESID 55 (F): N 123.708 123.708 121.785 1.923 RESID 55 (F): HA 4.850 4.850 4.375 0.475 RESID 55 (F): CA 55.052 55.052 55.163 -0.111 RESID 55 (F): CB 37.218 37.218 38.214 -0.996 RESID 56 (P): HA 2.269 2.269 3.743 -1.474 RESID 56 (P): CA 61.844 61.844 62.946 -1.102 RESID 56 (P): CB 31.045 31.045 31.004 0.041 RESID 57 (G): N 112.583 112.583 109.722 2.861 RESID 57 (G): CA 44.596 44.596 45.298 -0.702 RESID 58 (N): N 112.820 112.820 117.208 -4.388 RESID 58 (N): HA 4.623 4.623 4.677 -0.054 RESID 58 (N): CA 52.873 52.873 53.864 -0.990 RESID 58 (N): CB 35.033 35.033 38.132 -3.099 RESID 59 (Y): N 119.700 119.700 118.755 0.945 RESID 59 (Y): HA 4.656 4.656 4.598 0.058 RESID 59 (Y): CA 58.197 58.197 57.529 0.668 RESID 59 (Y): CB 37.501 37.501 40.550 -3.049 RESID 60 (V): N 108.984 108.984 118.675 -9.691 RESID 60 (V): HA 5.454 5.454 4.017 1.437 RESID 60 (V): CA 58.191 58.191 59.952 -1.761 RESID 60 (V): CB 36.682 36.682 34.456 2.226 RESID 61 (K): N 118.836 118.836 125.037 -6.201 RESID 61 (K): HA 5.247 5.247 5.008 0.239 RESID 61 (K): CA 52.652 52.652 53.000 -0.348 RESID 61 (K): CB 34.744 34.744 33.143 1.601 RESID 62 (P): HA 3.516 3.516 4.027 -0.511 RESID 62 (P): CA 62.930 62.930 62.984 -0.054 RESID 62 (P): CB 31.833 31.833 32.050 -0.216 RESID 63 (L): N 122.539 122.539 122.178 0.361 RESID 63 (L): HA 4.194 4.194 4.218 -0.024 RESID 63 (L): CA 54.689 54.689 55.081 -0.392 RESID 63 (L): CB 42.768 42.768 42.289 0.479 N HA C CA CB H RESID 3 (S): 0.513 -0.097 ----- 1.107 -0.605 ----- RESID 4 (Q): 1.097 -0.242 ----- 0.802 -1.470 ----- RESID 5 (D): 0.068 -0.170 ----- 1.369 -0.645 ----- RESID 6 (L): 2.292 0.275 ----- 0.002 0.402 ----- RESID 7 (F): 1.600 0.064 ----- 0.661 0.167 ----- RESID 8 (S): 1.380 -0.052 ----- 1.325 -1.578 ----- RESID 9 (Y): 3.656 0.242 ----- -0.421 0.590 ----- RESID 10 (Q): -1.514 0.081 ----- -0.261 0.230 ----- RESID 11 (A): -0.612 0.274 ----- 1.837 -0.880 ----- RESID 12 (L): 2.287 -0.131 ----- -2.181 1.801 ----- RESID 13 (Y): 1.829 -0.010 ----- -1.622 2.593 ----- RESID 14 (S): -1.883 -0.225 ----- 0.520 0.163 ----- RESID 15 (Y): -4.021 -0.084 ----- 2.020 0.285 ----- RESID 16 (I): 1.912 -0.021 ----- -0.332 0.354 ----- RESID 17 (P): ----- -0.177 ----- 0.720 1.845 ----- RESID 18 (Q): -2.712 0.215 ----- -2.376 1.308 ----- RESID 19 (N): -1.987 -0.099 ----- 0.011 3.057 ----- RESID 20 (D): -0.042 -0.079 ----- 0.195 -0.114 ----- RESID 21 (D): 0.950 0.215 ----- -1.791 -1.141 ----- RESID 22 (E): 0.362 0.259 ----- -0.989 0.624 ----- RESID 23 (L): 2.857 -0.217 ----- -0.350 1.316 ----- RESID 24 (E): -3.088 0.276 ----- -0.316 -0.188 ----- RESID 25 (L): -3.062 -0.097 ----- 0.833 0.012 ----- RESID 26 (R): 0.001 0.038 ----- 0.979 -0.160 ----- RESID 27 (D): 0.235 -0.979 ----- 0.888 0.011 ----- RESID 28 (G): 1.691 ----- ----- -0.401 ----- ----- RESID 29 (D): 2.637 -0.311 ----- 2.708 -1.403 ----- RESID 30 (I): -2.356 -0.285 ----- -0.230 -1.257 ----- RESID 31 (V): -2.617 -0.058 ----- -0.535 -1.356 ----- RESID 32 (D): -3.181 0.325 ----- 0.528 -2.519 ----- RESID 33 (V): 3.467 -0.814 ----- 2.510 1.288 ----- RESID 34 (M): -0.944 0.279 ----- -2.203 1.980 ----- RESID 35 (E): 0.005 -0.172 ----- 0.265 0.268 ----- RESID 36 (K): -1.758 -0.541 ----- 0.293 -0.843 ----- RESID 37 (C): -2.066 0.057 ----- 0.374 0.859 ----- RESID 38 (D): 0.438 -0.104 ----- -0.032 -0.866 ----- RESID 39 (D): -0.409 -0.241 ----- -1.123 -0.574 ----- RESID 40 (G): -5.431 ----- ----- -0.429 ----- ----- RESID 41 (W): -0.077 -0.347 ----- 2.254 -2.751 ----- RESID 42 (F): 3.120 -0.071 ----- -4.127 -1.153 ----- RESID 43 (V): 2.719 0.388 ----- -0.499 1.919 ----- RESID 44 (G): 3.582 ----- ----- 2.579 ----- ----- RESID 45 (T): -5.541 0.089 ----- -0.805 -0.002 ----- RESID 46 (S): -1.753 -0.364 ----- -1.571 -0.671 ----- RESID 47 (R): 3.181 0.113 ----- 1.243 0.179 ----- RESID 48 (R): 2.346 0.000 ----- 0.615 1.162 ----- RESID 49 (T): -6.092 -0.098 ----- -0.429 0.643 ----- RESID 50 (K): -3.608 -0.041 ----- 0.326 -0.117 ----- RESID 51 (Q): 1.114 -0.026 ----- 0.128 -0.338 ----- RESID 52 (F): 3.788 -0.229 ----- -0.347 1.706 ----- RESID 53 (G): -0.317 ----- ----- 1.215 ----- ----- RESID 54 (T): -3.995 0.838 ----- -2.856 1.261 ----- RESID 55 (F): 1.923 0.475 ----- -0.111 -0.996 ----- RESID 56 (P): ----- -1.474 ----- -1.102 0.041 ----- RESID 57 (G): 2.861 ----- ----- -0.702 ----- ----- RESID 58 (N): -4.388 -0.054 ----- -0.990 -3.099 ----- RESID 59 (Y): 0.945 0.058 ----- 0.668 -3.049 ----- RESID 60 (V): -9.691 1.437 ----- -1.761 2.226 ----- RESID 61 (K): -6.201 0.239 ----- -0.348 1.601 ----- RESID 62 (P): ----- -0.511 ----- -0.054 -0.216 ----- RESID 63 (L): 0.361 -0.024 ----- -0.392 0.479 ----- DATA CS_STAT_INFO N RMS: 2.948 ppm Count: 59 Average Difference: 0.367 +/- 2.951 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 62 Average Difference: 0.060 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 62 Average Difference: 0.047 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.344 ppm Count: 57 Average Difference: -0.058 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm