For BMRB entry 19880: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 117.761 -0.200 RESID 3 (C): HA 4.820 4.820 5.324 -0.504 RESID 3 (C): CA 52.700 52.700 55.329 -2.629 RESID 3 (C): CB 46.651 46.651 26.325 20.326 RESID 3 (C): H 7.950 7.950 8.068 -0.118 RESID 4 (P): HA 4.505 4.505 4.589 -0.084 RESID 4 (P): CA 63.730 63.730 62.749 0.981 RESID 4 (P): CB 33.299 33.299 33.120 0.179 RESID 5 (T): N 118.207 118.207 116.070 2.137 RESID 5 (T): HA 4.814 4.814 4.659 0.155 RESID 5 (T): CA 61.618 61.618 62.125 -0.507 RESID 5 (T): CB 70.257 70.257 69.444 0.813 RESID 5 (T): H 8.529 8.529 8.307 0.222 RESID 6 (R): N 123.211 123.211 126.425 -3.214 RESID 6 (R): HA 4.528 4.528 4.473 0.055 RESID 6 (R): CA 54.931 54.931 55.519 -0.588 RESID 6 (R): CB 32.752 32.752 32.191 0.561 RESID 6 (R): H 7.693 7.693 8.435 -0.742 RESID 7 (R): N 121.558 121.558 120.572 0.986 RESID 7 (R): HA 4.666 4.666 4.478 0.188 RESID 7 (R): CA 54.415 54.415 56.158 -1.743 RESID 7 (R): CB 32.673 32.673 32.138 0.535 RESID 7 (R): H 8.450 8.450 8.433 0.017 RESID 8 (G): N 111.006 111.006 108.971 2.035 RESID 8 (G): CA 46.653 46.653 45.158 1.495 RESID 8 (G): H 9.382 9.382 8.296 1.086 RESID 9 (L): N 119.202 119.202 120.350 -1.148 RESID 9 (L): HA 3.890 3.890 4.085 -0.195 RESID 9 (L): CA 57.754 57.754 56.427 1.327 RESID 9 (L): CB 42.770 42.770 41.706 1.064 RESID 9 (L): H 8.215 8.215 7.920 0.295 RESID 10 (C): N 115.050 115.050 114.530 0.520 RESID 10 (C): HA 3.890 3.890 4.446 -0.556 RESID 10 (C): CA 61.378 61.378 59.131 2.247 RESID 10 (C): CB 42.589 42.589 25.480 17.108 RESID 10 (C): H 9.282 9.282 8.065 1.217 RESID 11 (V): N 117.792 117.792 120.283 -2.491 RESID 11 (V): HA 3.771 3.771 3.979 -0.208 RESID 11 (V): CA 64.508 64.508 65.029 -0.521 RESID 11 (V): CB 32.598 32.598 32.267 0.331 RESID 11 (V): H 7.315 7.315 7.888 -0.573 RESID 12 (T): N 109.816 109.816 111.197 -1.381 RESID 12 (T): HA 4.044 4.044 4.375 -0.331 RESID 12 (T): CA 63.575 63.575 63.141 0.434 RESID 12 (T): CB 69.400 69.400 69.184 0.215 RESID 12 (T): H 8.214 8.214 7.701 0.513 RESID 13 (S): N 114.455 114.455 117.499 -3.044 RESID 13 (S): HA 4.607 4.607 4.526 0.081 RESID 13 (S): CA 59.460 59.460 58.851 0.609 RESID 13 (S): CB 64.586 64.586 63.587 0.999 RESID 13 (S): H 7.511 7.511 8.332 -0.821 RESID 14 (G): N 109.125 109.125 108.677 0.448 RESID 14 (G): CA 44.324 44.324 44.478 -0.154 RESID 14 (G): H 8.376 8.376 7.485 0.891 RESID 15 (L): N 120.782 120.782 119.751 1.031 RESID 15 (L): HA 3.936 3.936 4.245 -0.309 RESID 15 (L): CA 57.986 57.986 57.166 0.820 RESID 15 (L): CB 41.526 41.526 42.120 -0.594 RESID 15 (L): H 8.469 8.469 8.541 -0.072 RESID 16 (T): N 115.887 115.887 113.758 2.129 RESID 16 (T): HA 3.602 3.602 3.970 -0.368 RESID 16 (T): CA 67.196 67.196 66.246 0.950 RESID 16 (T): CB 68.003 68.003 68.043 -0.040 RESID 16 (T): H 8.487 8.487 8.270 0.217 RESID 17 (A): N 122.643 122.643 123.705 -1.062 RESID 17 (A): HA 4.014 4.014 4.298 -0.284 RESID 17 (A): CA 54.841 54.841 54.756 0.085 RESID 17 (A): CB 18.931 18.931 17.993 0.938 RESID 17 (A): H 7.609 7.609 7.629 -0.020 RESID 18 (C): N 118.252 118.252 118.576 -0.324 RESID 18 (C): HA 4.253 4.253 4.249 0.004 RESID 18 (C): CA 58.453 58.453 60.971 -2.518 RESID 18 (C): CB 37.646 37.646 25.258 12.388 RESID 18 (C): H 7.644 7.644 7.771 -0.127 RESID 19 (R): N 120.422 120.422 119.910 0.512 RESID 19 (R): HA 3.475 3.475 4.102 -0.627 RESID 19 (R): CA 60.552 60.552 59.533 1.019 RESID 19 (R): CB 29.801 29.801 30.356 -0.555 RESID 19 (R): H 9.072 9.072 8.309 0.763 RESID 20 (N): N 117.466 117.466 117.259 0.207 RESID 20 (N): HA 4.212 4.212 4.602 -0.390 RESID 20 (N): CA 55.611 55.611 55.623 -0.012 RESID 20 (N): CB 37.255 37.255 38.256 -1.001 RESID 20 (N): H 8.411 8.411 7.854 0.557 RESID 21 (H): N 120.420 120.420 120.581 -0.161 RESID 21 (H): HA 4.174 4.174 4.457 -0.283 RESID 21 (H): CA 59.154 59.154 60.194 -1.040 RESID 21 (H): CB 31.588 31.588 29.979 1.609 RESID 21 (H): H 7.827 7.827 8.143 -0.316 RESID 22 (C): N 117.510 117.510 117.139 0.371 RESID 22 (C): HA 3.159 3.159 4.222 -1.063 RESID 22 (C): CA 58.221 58.221 62.108 -3.888 RESID 22 (C): CB 37.178 37.178 26.047 11.131 RESID 22 (C): H 8.500 8.500 7.924 0.576 RESID 23 (R): N 116.564 116.564 117.676 -1.112 RESID 23 (R): HA 4.653 4.653 4.631 0.022 RESID 23 (R): CA 57.028 57.028 57.894 -0.866 RESID 23 (R): CB 30.655 30.655 31.025 -0.370 RESID 23 (R): H 7.985 7.985 7.574 0.411 RESID 24 (S): N 116.727 116.727 113.519 3.208 RESID 24 (S): HA 4.552 4.552 4.557 -0.005 RESID 24 (S): CA 57.592 57.592 57.223 0.369 RESID 24 (S): CB 65.284 65.284 65.467 -0.183 RESID 24 (S): H 7.435 7.435 7.358 0.077 RESID 25 (C): N 121.909 121.909 123.157 -1.248 RESID 25 (C): HA 4.636 4.636 4.442 0.194 RESID 25 (C): CA 56.614 56.614 59.062 -2.448 RESID 25 (C): CB 39.273 39.273 25.660 13.613 RESID 25 (C): H 9.000 9.000 8.722 0.278 RESID 26 (H): N 126.609 126.609 124.795 1.814 RESID 26 (H): HA 4.952 4.952 5.127 -0.175 RESID 26 (H): CA 54.722 54.722 54.216 0.506 RESID 26 (H): CB 32.100 32.100 31.826 0.274 RESID 26 (H): H 9.255 9.255 8.716 0.539 RESID 27 (R): N 122.033 122.033 121.643 0.390 RESID 27 (R): HA 4.022 4.022 4.297 -0.275 RESID 27 (R): CA 57.477 57.477 55.513 1.964 RESID 27 (R): CB 29.880 29.880 30.202 -0.322 RESID 27 (R): H 8.314 8.314 8.183 0.131 RESID 28 (G): N 119.213 119.213 113.952 5.261 RESID 28 (G): CA 43.972 43.972 44.436 -0.464 RESID 28 (G): H 8.495 8.495 8.153 0.342 RESID 29 (D): N 121.258 121.258 118.139 3.119 RESID 29 (D): HA 4.264 4.264 4.567 -0.303 RESID 29 (D): CA 57.446 57.446 55.640 1.806 RESID 29 (D): CB 40.438 40.438 40.894 -0.456 RESID 29 (D): H 8.646 8.646 8.572 0.074 RESID 30 (V): N 112.703 112.703 117.606 -4.903 RESID 30 (V): HA 4.223 4.223 4.271 -0.048 RESID 30 (V): CA 61.407 61.407 61.609 -0.202 RESID 30 (V): CB 32.905 32.905 33.093 -0.188 RESID 30 (V): H 8.026 8.026 7.685 0.341 RESID 31 (G): N 109.481 109.481 106.969 2.512 RESID 31 (G): CA 44.366 44.366 44.923 -0.557 RESID 31 (G): H 7.511 7.511 7.536 -0.025 RESID 32 (C): N 121.673 121.673 120.228 1.445 RESID 32 (C): HA 4.946 4.946 5.179 -0.234 RESID 32 (C): CA 54.181 54.181 58.677 -4.496 RESID 32 (C): CB 41.296 41.296 26.416 14.880 RESID 32 (C): H 8.554 8.554 8.580 -0.026 RESID 33 (V): N 119.401 119.401 117.007 2.394 RESID 33 (V): HA 4.795 4.795 4.917 -0.122 RESID 33 (V): CA 59.311 59.311 59.646 -0.335 RESID 33 (V): CB 36.480 36.480 35.235 1.245 RESID 33 (V): H 9.025 9.025 9.049 -0.024 RESID 34 (R): N 120.394 120.394 116.354 4.040 RESID 34 (R): HA 4.699 4.699 4.768 -0.069 RESID 34 (R): CA 55.192 55.192 54.340 0.852 RESID 34 (R): CB 33.138 33.138 33.295 -0.157 RESID 34 (R): H 8.350 8.350 8.555 -0.205 RESID 35 (C): N 118.098 118.098 119.069 -0.971 RESID 35 (C): HA 6.051 6.051 5.469 0.582 RESID 35 (C): CA 55.277 55.277 57.640 -2.363 RESID 35 (C): CB 44.553 44.553 31.443 13.110 RESID 35 (C): H 8.567 8.567 9.229 -0.662 RESID 36 (S): N 114.009 114.009 115.901 -1.892 RESID 36 (S): HA 4.326 4.326 4.518 -0.192 RESID 36 (S): CA 60.945 60.945 59.991 0.954 RESID 36 (S): CB 64.743 64.743 63.816 0.927 RESID 36 (S): H 7.669 7.669 8.379 -0.710 RESID 37 (N): N 117.050 117.050 116.182 0.868 RESID 37 (N): HA 4.408 4.408 4.911 -0.503 RESID 37 (N): CA 52.086 52.086 52.379 -0.293 RESID 37 (N): CB 41.374 41.374 41.165 0.209 RESID 37 (N): H 7.755 7.755 7.497 0.258 RESID 38 (A): N 123.735 123.735 120.284 3.451 RESID 38 (A): HA 5.162 5.162 4.941 0.221 RESID 38 (A): CA 52.134 52.134 51.593 0.541 RESID 38 (A): CB 19.193 19.193 22.015 -2.821 RESID 38 (A): H 9.323 9.323 8.302 1.021 RESID 39 (Q): N 116.531 116.531 116.494 0.037 RESID 39 (Q): HA 4.313 4.313 4.804 -0.491 RESID 39 (Q): CA 54.749 54.749 54.230 0.519 RESID 39 (Q): CB 33.817 33.817 32.242 1.575 RESID 39 (Q): H 8.746 8.746 8.806 -0.060 RESID 40 (C): N 122.074 122.074 120.502 1.572 RESID 40 (C): HA 5.549 5.549 5.381 0.168 RESID 40 (C): CA 54.413 54.413 57.900 -3.487 RESID 40 (C): CB 40.902 40.902 27.516 13.386 RESID 40 (C): H 8.536 8.536 8.710 -0.174 RESID 41 (T): N 117.753 117.753 115.917 1.836 RESID 41 (T): HA 4.641 4.641 4.607 0.034 RESID 41 (T): CA 60.550 60.550 60.147 0.403 RESID 41 (T): CB 71.033 71.033 71.201 -0.168 RESID 41 (T): H 9.779 9.779 9.075 0.704 RESID 42 (G): N 105.809 105.809 107.881 -2.072 RESID 42 (G): CA 44.015 44.015 44.873 -0.858 RESID 42 (G): H 8.247 8.247 8.151 0.096 RESID 43 (F): N 123.293 123.293 120.891 2.402 RESID 43 (F): HA 4.298 4.298 4.563 -0.265 RESID 43 (F): CA 60.196 60.196 59.454 0.742 RESID 43 (F): CB 38.650 38.650 39.491 -0.841 RESID 43 (F): H 8.707 8.707 8.897 -0.190 RESID 44 (L): N 120.771 120.771 117.364 3.407 RESID 44 (L): HA 3.848 3.848 4.395 -0.547 RESID 44 (L): CB 40.386 40.386 42.837 -2.451 RESID 44 (L): H 8.645 8.645 7.840 0.805 RESID 45 (G): N 107.545 107.545 107.729 -0.184 RESID 45 (G): CA 47.311 47.311 45.775 1.536 RESID 45 (G): H 7.831 7.831 7.597 0.234 RESID 46 (T): N 104.485 104.485 109.492 -5.007 RESID 46 (T): HA 3.901 3.901 4.204 -0.303 RESID 46 (T): CA 62.180 62.180 62.926 -0.746 RESID 46 (T): CB 70.021 70.021 69.079 0.942 RESID 46 (T): H 6.823 6.823 7.830 -1.007 RESID 47 (T): N 123.300 123.300 118.195 5.105 RESID 47 (T): HA 4.371 4.371 5.086 -0.715 RESID 47 (T): CA 62.843 62.843 61.682 1.161 RESID 47 (T): CB 70.176 70.176 72.481 -2.305 RESID 47 (T): H 8.763 8.763 7.718 1.045 RESID 48 (C): N 128.024 128.024 124.297 3.727 RESID 48 (C): HA 4.973 4.973 4.947 0.026 RESID 48 (C): CA 55.984 55.984 57.115 -1.131 RESID 48 (C): CB 36.282 36.282 28.918 7.364 RESID 48 (C): H 9.276 9.276 8.890 0.386 RESID 49 (T): N 131.810 131.810 121.162 10.648 RESID 49 (T): HA 4.364 4.364 4.737 -0.373 RESID 49 (T): CA 61.871 61.871 62.060 -0.189 RESID 49 (T): CB 69.789 69.789 72.959 -3.170 RESID 49 (T): H 9.194 9.194 8.794 0.400 RESID 50 (C): N 123.835 123.835 121.758 2.077 RESID 50 (C): HA 5.035 5.035 5.125 -0.090 RESID 50 (C): CA 51.880 51.880 58.225 -6.345 RESID 50 (C): CB 34.934 34.934 29.808 5.126 RESID 50 (C): H 8.879 8.879 8.616 0.263 RESID 51 (I): N 123.986 123.986 123.101 0.885 RESID 51 (I): HA 4.143 4.143 4.430 -0.287 RESID 51 (I): CA 59.619 59.619 58.989 0.630 RESID 51 (I): CB 39.380 39.380 39.748 -0.368 RESID 51 (I): H 8.098 8.098 8.927 -0.829 RESID 52 (N): N 126.122 126.122 125.821 0.301 RESID 52 (N): HA 4.716 4.716 4.787 -0.071 RESID 52 (N): CA 52.891 52.891 51.900 0.991 RESID 52 (N): CB 37.913 37.913 37.633 0.280 RESID 52 (N): H 8.323 8.323 8.634 -0.311 RESID 53 (P): HA 4.307 4.307 4.451 -0.144 RESID 53 (P): CA 63.033 63.033 62.605 0.429 RESID 53 (P): CB 35.860 35.860 32.387 3.473 RESID 54 (C): N 123.090 123.090 117.769 5.321 RESID 54 (C): HA 5.736 5.736 5.033 0.703 RESID 54 (C): CA 54.150 54.150 56.794 -2.644 RESID 54 (C): CB 46.154 46.154 27.029 19.125 RESID 54 (C): H 8.865 8.865 8.422 0.443 RESID 55 (P): HA 4.286 4.286 4.431 -0.145 RESID 55 (P): CA 62.258 62.258 62.711 -0.453 RESID 55 (P): CB 32.450 32.450 32.250 0.200 RESID 56 (R): N 117.289 117.289 117.516 -0.227 RESID 56 (R): HA 4.485 4.485 4.353 0.132 RESID 56 (R): CA 56.121 56.121 55.681 0.440 RESID 56 (R): CB 30.539 30.539 30.706 -0.167 RESID 56 (R): H 7.902 7.902 8.426 -0.524 N HA C CA CB H RESID 4 (P): ----- -0.084 ----- 0.981 0.179 ----- RESID 5 (T): 2.137 0.155 ----- -0.507 0.813 0.222 RESID 6 (R): -3.214 0.055 ----- -0.588 0.561 -0.742 RESID 7 (R): 0.986 0.188 ----- -1.743 0.535 0.017 RESID 8 (G): 2.035 ----- ----- 1.495 ----- 1.086 RESID 9 (L): -1.148 -0.195 ----- 1.327 1.064 0.295 RESID 10 (C): 0.520 -0.556 ----- 2.247 17.108 1.217 RESID 11 (V): -2.491 -0.208 ----- -0.521 0.331 -0.573 RESID 12 (T): -1.381 -0.331 ----- 0.434 0.215 0.513 RESID 13 (S): -3.044 0.081 ----- 0.609 0.999 -0.821 RESID 14 (G): 0.448 ----- ----- -0.154 ----- 0.891 RESID 15 (L): 1.031 -0.309 ----- 0.820 -0.594 -0.072 RESID 16 (T): 2.129 -0.368 ----- 0.950 -0.040 0.217 RESID 17 (A): -1.062 -0.284 ----- 0.085 0.938 -0.020 RESID 18 (C): -0.324 0.004 ----- -2.518 12.388 -0.127 RESID 19 (R): 0.512 -0.627 ----- 1.019 -0.555 0.763 RESID 20 (N): 0.207 -0.390 ----- -0.012 -1.001 0.557 RESID 21 (H): -0.161 -0.283 ----- -1.040 1.609 -0.316 RESID 22 (C): 0.371 -1.063 ----- -3.888 11.131 0.576 RESID 23 (R): -1.112 0.022 ----- -0.866 -0.370 0.411 RESID 24 (S): 3.208 -0.005 ----- 0.369 -0.183 0.077 RESID 25 (C): -1.248 0.194 ----- -2.448 13.613 0.278 RESID 26 (H): 1.814 -0.175 ----- 0.506 0.274 0.539 RESID 27 (R): 0.390 -0.275 ----- 1.964 -0.322 0.131 RESID 28 (G): 5.261 ----- ----- -0.464 ----- 0.342 RESID 29 (D): 3.119 -0.303 ----- 1.806 -0.456 0.074 RESID 30 (V): -4.903 -0.048 ----- -0.202 -0.188 0.341 RESID 31 (G): 2.512 ----- ----- -0.557 ----- -0.025 RESID 32 (C): 1.445 -0.234 ----- -4.496 14.880 -0.026 RESID 33 (V): 2.394 -0.122 ----- -0.335 1.245 -0.024 RESID 34 (R): 4.040 -0.069 ----- 0.852 -0.157 -0.205 RESID 35 (C): -0.971 0.582 ----- -2.363 13.110 -0.662 RESID 36 (S): -1.892 -0.192 ----- 0.954 0.927 -0.710 RESID 37 (N): 0.868 -0.503 ----- -0.293 0.209 0.258 RESID 38 (A): 3.451 0.221 ----- 0.541 -2.821 1.021 RESID 39 (Q): 0.037 -0.491 ----- 0.519 1.575 -0.060 RESID 40 (C): 1.572 0.168 ----- -3.487 13.386 -0.174 RESID 41 (T): 1.836 0.034 ----- 0.403 -0.168 0.704 RESID 42 (G): -2.072 ----- ----- -0.858 ----- 0.096 RESID 43 (F): 2.402 -0.265 ----- 0.742 -0.841 -0.190 RESID 44 (L): 3.407 -0.547 ----- ----- -2.451 0.805 RESID 45 (G): -0.184 ----- ----- 1.536 ----- 0.234 RESID 46 (T): -5.007 -0.303 ----- -0.746 0.942 -1.007 RESID 47 (T): 5.105 -0.715 ----- 1.161 -2.305 1.045 RESID 48 (C): 3.727 0.026 ----- -1.131 7.364 0.386 RESID 49 (T): 10.648 -0.373 ----- -0.189 -3.170 0.400 RESID 50 (C): 2.077 -0.090 ----- -6.345 5.126 0.263 RESID 51 (I): 0.885 -0.287 ----- 0.630 -0.368 -0.829 RESID 52 (N): 0.301 -0.071 ----- 0.991 0.280 -0.311 RESID 53 (P): ----- -0.144 ----- 0.429 3.473 ----- RESID 54 (C): 5.321 0.703 ----- -2.644 19.125 0.443 RESID 55 (P): ----- -0.145 ----- -0.453 0.200 ----- RESID 56 (R): -0.227 0.132 ----- 0.440 -0.167 -0.524 DATA CS_STAT_INFO N RMS: 2.841 ppm Count: 51 Average Difference: -0.893 +/- 2.724 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 59 Average Difference: 0.132 +/- 0.353 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: 1.726 ppm Count: 53 Average Difference: 0.333 +/- 1.710 ppm DATA CS_STAT_INFO CB RMS: 6.839 ppm Count: 48 Average Difference: -3.079 +/- 6.171 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 51 Average Difference: -0.131 +/- 0.526 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 115.857 1.704 RESID 3 (C): HA 4.820 4.820 5.249 -0.429 RESID 3 (C): CA 52.700 52.700 55.489 -2.789 RESID 3 (C): CB 46.651 46.651 27.064 19.587 RESID 3 (C): H 7.950 7.950 8.009 -0.059 RESID 4 (P): HA 4.505 4.505 4.773 -0.268 RESID 4 (P): CA 63.730 63.730 62.967 0.763 RESID 4 (P): CB 33.299 33.299 32.565 0.734 RESID 5 (T): N 118.207 118.207 115.250 2.957 RESID 5 (T): HA 4.814 4.814 4.681 0.133 RESID 5 (T): CA 61.618 61.618 61.580 0.038 RESID 5 (T): CB 70.257 70.257 70.236 0.021 RESID 5 (T): H 8.529 8.529 8.337 0.192 RESID 6 (R): N 123.211 123.211 125.201 -1.990 RESID 6 (R): HA 4.528 4.528 4.594 -0.066 RESID 6 (R): CA 54.931 54.931 54.626 0.305 RESID 6 (R): CB 32.752 32.752 32.493 0.259 RESID 6 (R): H 7.693 7.693 8.526 -0.833 RESID 7 (R): N 121.558 121.558 123.287 -1.729 RESID 7 (R): HA 4.666 4.666 4.494 0.172 RESID 7 (R): CA 54.415 54.415 54.359 0.056 RESID 7 (R): CB 32.673 32.673 32.423 0.250 RESID 7 (R): H 8.450 8.450 8.046 0.404 RESID 8 (G): N 111.006 111.006 108.074 2.932 RESID 8 (G): CA 46.653 46.653 45.639 1.014 RESID 8 (G): H 9.382 9.382 8.608 0.774 RESID 9 (L): N 119.202 119.202 118.598 0.604 RESID 9 (L): HA 3.890 3.890 4.050 -0.160 RESID 9 (L): CA 57.754 57.754 56.758 0.997 RESID 9 (L): CB 42.770 42.770 41.609 1.161 RESID 9 (L): H 8.215 8.215 8.051 0.164 RESID 10 (C): N 115.050 115.050 114.402 0.648 RESID 10 (C): HA 3.890 3.890 4.243 -0.353 RESID 10 (C): CA 61.378 61.378 59.985 1.393 RESID 10 (C): CB 42.589 42.589 24.877 17.712 RESID 10 (C): H 9.282 9.282 8.338 0.944 RESID 11 (V): N 117.792 117.792 119.815 -2.023 RESID 11 (V): HA 3.771 3.771 4.261 -0.490 RESID 11 (V): CA 64.508 64.508 64.272 0.236 RESID 11 (V): CB 32.598 32.598 32.087 0.511 RESID 11 (V): H 7.315 7.315 8.223 -0.908 RESID 12 (T): N 109.816 109.816 111.409 -1.593 RESID 12 (T): HA 4.044 4.044 4.432 -0.388 RESID 12 (T): CA 63.575 63.575 63.725 -0.150 RESID 12 (T): CB 69.400 69.400 69.784 -0.384 RESID 12 (T): H 8.214 8.214 7.767 0.447 RESID 13 (S): N 114.455 114.455 114.788 -0.333 RESID 13 (S): HA 4.607 4.607 4.667 -0.060 RESID 13 (S): CA 59.460 59.460 58.954 0.506 RESID 13 (S): CB 64.586 64.586 66.166 -1.580 RESID 13 (S): H 7.511 7.511 7.896 -0.385 RESID 14 (G): N 109.125 109.125 109.486 -0.361 RESID 14 (G): CA 44.324 44.324 44.521 -0.197 RESID 14 (G): H 8.376 8.376 8.139 0.237 RESID 15 (L): N 120.782 120.782 121.294 -0.512 RESID 15 (L): HA 3.936 3.936 4.160 -0.224 RESID 15 (L): CA 57.986 57.986 57.108 0.878 RESID 15 (L): CB 41.526 41.526 42.049 -0.523 RESID 15 (L): H 8.469 8.469 8.676 -0.207 RESID 16 (T): N 115.887 115.887 114.190 1.697 RESID 16 (T): HA 3.602 3.602 3.933 -0.331 RESID 16 (T): CA 67.196 67.196 66.434 0.762 RESID 16 (T): CB 68.003 68.003 68.295 -0.292 RESID 16 (T): H 8.487 8.487 8.263 0.224 RESID 17 (A): N 122.643 122.643 123.407 -0.764 RESID 17 (A): HA 4.014 4.014 4.347 -0.333 RESID 17 (A): CA 54.841 54.841 54.560 0.281 RESID 17 (A): CB 18.931 18.931 18.099 0.832 RESID 17 (A): H 7.609 7.609 7.660 -0.051 RESID 18 (C): N 118.252 118.252 118.711 -0.459 RESID 18 (C): HA 4.253 4.253 4.208 0.045 RESID 18 (C): CA 58.453 58.453 61.083 -2.630 RESID 18 (C): CB 37.646 37.646 25.205 12.441 RESID 18 (C): H 7.644 7.644 7.752 -0.108 RESID 19 (R): N 120.422 120.422 120.276 0.146 RESID 19 (R): HA 3.475 3.475 4.076 -0.601 RESID 19 (R): CA 60.552 60.552 59.623 0.929 RESID 19 (R): CB 29.801 29.801 30.366 -0.565 RESID 19 (R): H 9.072 9.072 8.493 0.579 RESID 20 (N): N 117.466 117.466 115.886 1.580 RESID 20 (N): HA 4.212 4.212 4.537 -0.325 RESID 20 (N): CA 55.611 55.611 55.304 0.307 RESID 20 (N): CB 37.255 37.255 38.129 -0.874 RESID 20 (N): H 8.411 8.411 7.897 0.514 RESID 21 (H): N 120.420 120.420 118.461 1.959 RESID 21 (H): HA 4.174 4.174 4.518 -0.344 RESID 21 (H): CA 59.154 59.154 59.057 0.097 RESID 21 (H): CB 31.588 31.588 30.986 0.602 RESID 21 (H): H 7.827 7.827 7.804 0.023 RESID 22 (C): N 117.510 117.510 117.550 -0.040 RESID 22 (C): HA 3.159 3.159 4.305 -1.146 RESID 22 (C): CA 58.221 58.221 61.372 -3.151 RESID 22 (C): CB 37.178 37.178 26.141 11.037 RESID 22 (C): H 8.500 8.500 7.776 0.724 RESID 23 (R): N 116.564 116.564 118.377 -1.813 RESID 23 (R): HA 4.653 4.653 4.569 0.084 RESID 23 (R): CA 57.028 57.028 56.042 0.986 RESID 23 (R): CB 30.655 30.655 29.829 0.826 RESID 23 (R): H 7.985 7.985 8.223 -0.238 RESID 24 (S): N 116.727 116.727 112.621 4.106 RESID 24 (S): HA 4.552 4.552 4.600 -0.048 RESID 24 (S): CA 57.592 57.592 56.266 1.326 RESID 24 (S): CB 65.284 65.284 65.213 0.071 RESID 24 (S): H 7.435 7.435 7.416 0.019 RESID 25 (C): N 121.909 121.909 120.886 1.023 RESID 25 (C): HA 4.636 4.636 4.890 -0.254 RESID 25 (C): CA 56.614 56.614 58.170 -1.556 RESID 25 (C): CB 39.273 39.273 25.990 13.283 RESID 25 (C): H 9.000 9.000 8.866 0.134 RESID 26 (H): N 126.609 126.609 120.755 5.854 RESID 26 (H): HA 4.952 4.952 5.335 -0.383 RESID 26 (H): CA 54.722 54.722 54.362 0.360 RESID 26 (H): CB 32.100 32.100 31.737 0.363 RESID 26 (H): H 9.255 9.255 8.806 0.449 RESID 27 (R): N 122.033 122.033 120.575 1.458 RESID 27 (R): HA 4.022 4.022 4.410 -0.388 RESID 27 (R): CA 57.477 57.477 55.313 2.164 RESID 27 (R): CB 29.880 29.880 31.119 -1.238 RESID 27 (R): H 8.314 8.314 8.252 0.062 RESID 28 (G): N 119.213 119.213 112.733 6.480 RESID 28 (G): CA 43.972 43.972 44.526 -0.555 RESID 28 (G): H 8.495 8.495 7.962 0.533 RESID 29 (D): N 121.258 121.258 119.255 2.003 RESID 29 (D): HA 4.264 4.264 4.636 -0.372 RESID 29 (D): CA 57.446 57.446 55.079 2.367 RESID 29 (D): CB 40.438 40.438 42.068 -1.630 RESID 29 (D): H 8.646 8.646 8.341 0.305 RESID 30 (V): N 112.703 112.703 117.672 -4.969 RESID 30 (V): HA 4.223 4.223 4.235 -0.012 RESID 30 (V): CA 61.407 61.407 62.029 -0.622 RESID 30 (V): CB 32.905 32.905 33.567 -0.662 RESID 30 (V): H 8.026 8.026 7.690 0.336 RESID 31 (G): N 109.481 109.481 107.369 2.112 RESID 31 (G): CA 44.366 44.366 44.960 -0.594 RESID 31 (G): H 7.511 7.511 7.615 -0.104 RESID 32 (C): N 121.673 121.673 120.118 1.555 RESID 32 (C): HA 4.946 4.946 5.059 -0.113 RESID 32 (C): CA 54.181 54.181 58.499 -4.318 RESID 32 (C): CB 41.296 41.296 26.674 14.621 RESID 32 (C): H 8.554 8.554 8.466 0.088 RESID 33 (V): N 119.401 119.401 118.692 0.709 RESID 33 (V): HA 4.795 4.795 5.050 -0.255 RESID 33 (V): CA 59.311 59.311 59.845 -0.534 RESID 33 (V): CB 36.480 36.480 35.747 0.733 RESID 33 (V): H 9.025 9.025 8.870 0.155 RESID 34 (R): N 120.394 120.394 115.895 4.499 RESID 34 (R): HA 4.699 4.699 5.006 -0.307 RESID 34 (R): CA 55.192 55.192 54.203 0.989 RESID 34 (R): CB 33.138 33.138 33.203 -0.065 RESID 34 (R): H 8.350 8.350 8.499 -0.149 RESID 35 (C): N 118.098 118.098 119.596 -1.498 RESID 35 (C): HA 6.051 6.051 5.531 0.520 RESID 35 (C): CA 55.277 55.277 57.535 -2.258 RESID 35 (C): CB 44.553 44.553 31.869 12.684 RESID 35 (C): H 8.567 8.567 9.020 -0.453 RESID 36 (S): N 114.009 114.009 115.938 -1.929 RESID 36 (S): HA 4.326 4.326 4.503 -0.177 RESID 36 (S): CA 60.945 60.945 59.614 1.331 RESID 36 (S): CB 64.743 64.743 63.928 0.815 RESID 36 (S): H 7.669 7.669 8.415 -0.746 RESID 37 (N): N 117.050 117.050 116.374 0.676 RESID 37 (N): HA 4.408 4.408 4.840 -0.432 RESID 37 (N): CA 52.086 52.086 52.645 -0.559 RESID 37 (N): CB 41.374 41.374 40.561 0.813 RESID 37 (N): H 7.755 7.755 7.485 0.270 RESID 38 (A): N 123.735 123.735 120.221 3.514 RESID 38 (A): HA 5.162 5.162 4.921 0.241 RESID 38 (A): CA 52.134 52.134 51.569 0.565 RESID 38 (A): CB 19.193 19.193 22.000 -2.808 RESID 38 (A): H 9.323 9.323 8.294 1.029 RESID 39 (Q): N 116.531 116.531 116.501 0.030 RESID 39 (Q): HA 4.313 4.313 4.798 -0.485 RESID 39 (Q): CA 54.749 54.749 54.277 0.472 RESID 39 (Q): CB 33.817 33.817 32.258 1.559 RESID 39 (Q): H 8.746 8.746 8.801 -0.055 RESID 40 (C): N 122.074 122.074 120.445 1.629 RESID 40 (C): HA 5.549 5.549 5.410 0.139 RESID 40 (C): CA 54.413 54.413 57.854 -3.441 RESID 40 (C): CB 40.902 40.902 27.478 13.424 RESID 40 (C): H 8.536 8.536 8.696 -0.160 RESID 41 (T): N 117.753 117.753 115.507 2.246 RESID 41 (T): HA 4.641 4.641 4.645 -0.004 RESID 41 (T): CA 60.550 60.550 60.037 0.513 RESID 41 (T): CB 71.033 71.033 71.738 -0.705 RESID 41 (T): H 9.779 9.779 8.884 0.895 RESID 42 (G): N 105.809 105.809 108.936 -3.127 RESID 42 (G): CA 44.015 44.015 45.031 -1.016 RESID 42 (G): H 8.247 8.247 8.255 -0.008 RESID 43 (F): N 123.293 123.293 120.937 2.356 RESID 43 (F): HA 4.298 4.298 4.441 -0.143 RESID 43 (F): CA 60.196 60.196 56.470 3.726 RESID 43 (F): CB 38.650 38.650 39.400 -0.750 RESID 43 (F): H 8.707 8.707 8.695 0.012 RESID 44 (L): N 120.771 120.771 123.194 -2.423 RESID 44 (L): HA 3.848 3.848 3.600 0.248 RESID 44 (L): CB 40.386 40.386 39.410 0.976 RESID 44 (L): H 8.645 8.645 8.412 0.233 RESID 45 (G): N 107.545 107.545 105.042 2.503 RESID 45 (G): CA 47.311 47.311 45.910 1.401 RESID 45 (G): H 7.831 7.831 7.920 -0.089 RESID 46 (T): N 104.485 104.485 111.229 -6.744 RESID 46 (T): HA 3.901 3.901 4.111 -0.210 RESID 46 (T): CA 62.180 62.180 63.558 -1.378 RESID 46 (T): CB 70.021 70.021 69.158 0.863 RESID 46 (T): H 6.823 6.823 7.947 -1.123 RESID 47 (T): N 123.300 123.300 116.460 6.840 RESID 47 (T): HA 4.371 4.371 4.603 -0.232 RESID 47 (T): CA 62.843 62.843 60.482 2.361 RESID 47 (T): CB 70.176 70.176 72.075 -1.899 RESID 47 (T): H 8.763 8.763 7.866 0.897 RESID 48 (C): N 128.024 128.024 123.710 4.314 RESID 48 (C): HA 4.973 4.973 4.940 0.033 RESID 48 (C): CA 55.984 55.984 57.330 -1.346 RESID 48 (C): CB 36.282 36.282 29.182 7.100 RESID 48 (C): H 9.276 9.276 8.563 0.713 RESID 49 (T): N 131.810 131.810 120.617 11.193 RESID 49 (T): HA 4.364 4.364 4.708 -0.344 RESID 49 (T): CA 61.871 61.871 61.583 0.288 RESID 49 (T): CB 69.789 69.789 72.523 -2.734 RESID 49 (T): H 9.194 9.194 8.966 0.228 RESID 50 (C): N 123.835 123.835 121.620 2.215 RESID 50 (C): HA 5.035 5.035 5.063 -0.028 RESID 50 (C): CA 51.880 51.880 58.254 -6.374 RESID 50 (C): CB 34.934 34.934 29.800 5.134 RESID 50 (C): H 8.879 8.879 8.631 0.248 RESID 51 (I): N 123.986 123.986 122.291 1.695 RESID 51 (I): HA 4.143 4.143 4.460 -0.317 RESID 51 (I): CA 59.619 59.619 59.014 0.605 RESID 51 (I): CB 39.380 39.380 40.211 -0.831 RESID 51 (I): H 8.098 8.098 8.903 -0.805 RESID 52 (N): N 126.122 126.122 124.702 1.420 RESID 52 (N): HA 4.716 4.716 4.796 -0.080 RESID 52 (N): CA 52.891 52.891 51.924 0.967 RESID 52 (N): CB 37.913 37.913 38.057 -0.144 RESID 52 (N): H 8.323 8.323 8.550 -0.227 RESID 53 (P): HA 4.307 4.307 4.439 -0.132 RESID 53 (P): CA 63.033 63.033 62.385 0.649 RESID 53 (P): CB 35.860 35.860 32.710 3.150 RESID 54 (C): N 123.090 123.090 117.890 5.200 RESID 54 (C): HA 5.736 5.736 5.134 0.602 RESID 54 (C): CA 54.150 54.150 56.831 -2.682 RESID 54 (C): CB 46.154 46.154 26.892 19.262 RESID 54 (C): H 8.865 8.865 8.476 0.389 RESID 55 (P): HA 4.286 4.286 4.418 -0.132 RESID 55 (P): CA 62.258 62.258 62.730 -0.472 RESID 55 (P): CB 32.450 32.450 32.278 0.172 RESID 56 (R): N 117.289 117.289 117.379 -0.090 RESID 56 (R): HA 4.485 4.485 4.688 -0.203 RESID 56 (R): CA 56.121 56.121 55.804 0.317 RESID 56 (R): CB 30.539 30.539 30.712 -0.173 RESID 56 (R): H 7.902 7.902 8.456 -0.554 N HA C CA CB H RESID 4 (P): ----- -0.268 ----- 0.763 0.734 ----- RESID 5 (T): 2.957 0.133 ----- 0.038 0.021 0.192 RESID 6 (R): -1.990 -0.066 ----- 0.305 0.259 -0.833 RESID 7 (R): -1.729 0.172 ----- 0.056 0.250 0.404 RESID 8 (G): 2.932 ----- ----- 1.014 ----- 0.774 RESID 9 (L): 0.604 -0.160 ----- 0.997 1.161 0.164 RESID 10 (C): 0.648 -0.353 ----- 1.393 17.712 0.944 RESID 11 (V): -2.023 -0.490 ----- 0.236 0.511 -0.908 RESID 12 (T): -1.593 -0.388 ----- -0.150 -0.384 0.447 RESID 13 (S): -0.333 -0.060 ----- 0.506 -1.580 -0.385 RESID 14 (G): -0.361 ----- ----- -0.197 ----- 0.237 RESID 15 (L): -0.512 -0.224 ----- 0.878 -0.523 -0.207 RESID 16 (T): 1.697 -0.331 ----- 0.762 -0.292 0.224 RESID 17 (A): -0.764 -0.333 ----- 0.281 0.832 -0.051 RESID 18 (C): -0.459 0.045 ----- -2.630 12.441 -0.108 RESID 19 (R): 0.146 -0.601 ----- 0.929 -0.565 0.579 RESID 20 (N): 1.580 -0.325 ----- 0.307 -0.874 0.514 RESID 21 (H): 1.959 -0.344 ----- 0.097 0.602 0.023 RESID 22 (C): -0.040 -1.146 ----- -3.151 11.037 0.724 RESID 23 (R): -1.813 0.084 ----- 0.986 0.826 -0.238 RESID 24 (S): 4.106 -0.048 ----- 1.326 0.071 0.019 RESID 25 (C): 1.023 -0.254 ----- -1.556 13.283 0.134 RESID 26 (H): 5.854 -0.383 ----- 0.360 0.363 0.449 RESID 27 (R): 1.458 -0.388 ----- 2.164 -1.238 0.062 RESID 28 (G): 6.480 ----- ----- -0.555 ----- 0.533 RESID 29 (D): 2.003 -0.372 ----- 2.367 -1.630 0.305 RESID 30 (V): -4.969 -0.012 ----- -0.622 -0.662 0.336 RESID 31 (G): 2.112 ----- ----- -0.594 ----- -0.104 RESID 32 (C): 1.555 -0.113 ----- -4.318 14.621 0.088 RESID 33 (V): 0.709 -0.255 ----- -0.534 0.733 0.155 RESID 34 (R): 4.499 -0.307 ----- 0.989 -0.065 -0.149 RESID 35 (C): -1.498 0.520 ----- -2.258 12.684 -0.453 RESID 36 (S): -1.929 -0.177 ----- 1.331 0.815 -0.746 RESID 37 (N): 0.676 -0.432 ----- -0.559 0.813 0.270 RESID 38 (A): 3.514 0.241 ----- 0.565 -2.808 1.029 RESID 39 (Q): 0.030 -0.485 ----- 0.472 1.559 -0.055 RESID 40 (C): 1.629 0.139 ----- -3.441 13.424 -0.160 RESID 41 (T): 2.246 -0.004 ----- 0.513 -0.705 0.895 RESID 42 (G): -3.127 ----- ----- -1.016 ----- -0.008 RESID 43 (F): 2.356 -0.143 ----- 3.726 -0.750 0.012 RESID 44 (L): -2.423 0.248 ----- ----- 0.976 0.233 RESID 45 (G): 2.503 ----- ----- 1.401 ----- -0.089 RESID 46 (T): -6.744 -0.210 ----- -1.378 0.863 -1.123 RESID 47 (T): 6.840 -0.232 ----- 2.361 -1.899 0.897 RESID 48 (C): 4.314 0.033 ----- -1.346 7.100 0.713 RESID 49 (T): 11.193 -0.344 ----- 0.288 -2.734 0.228 RESID 50 (C): 2.215 -0.028 ----- -6.374 5.134 0.248 RESID 51 (I): 1.695 -0.317 ----- 0.605 -0.831 -0.805 RESID 52 (N): 1.420 -0.080 ----- 0.967 -0.144 -0.227 RESID 53 (P): ----- -0.132 ----- 0.649 3.150 ----- RESID 54 (C): 5.200 0.602 ----- -2.682 19.262 0.389 RESID 55 (P): ----- -0.132 ----- -0.472 0.172 ----- RESID 56 (R): -0.090 -0.203 ----- 0.317 -0.173 -0.554 DATA CS_STAT_INFO N RMS: 3.218 ppm Count: 51 Average Difference: -1.127 +/- 3.044 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 59 Average Difference: 0.129 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.762 ppm Count: 53 Average Difference: 0.126 +/- 1.774 ppm DATA CS_STAT_INFO CB RMS: 6.774 ppm Count: 48 Average Difference: -2.982 +/- 6.147 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 51 Average Difference: -0.097 +/- 0.487 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 116.574 0.987 RESID 3 (C): HA 4.820 4.820 5.241 -0.421 RESID 3 (C): CA 52.700 52.700 55.216 -2.516 RESID 3 (C): CB 46.651 46.651 26.791 19.860 RESID 3 (C): H 7.950 7.950 7.873 0.077 RESID 4 (P): HA 4.505 4.505 4.569 -0.064 RESID 4 (P): CA 63.730 63.730 62.858 0.872 RESID 4 (P): CB 33.299 33.299 32.608 0.691 RESID 5 (T): N 118.207 118.207 116.456 1.751 RESID 5 (T): HA 4.814 4.814 4.710 0.104 RESID 5 (T): CA 61.618 61.618 61.948 -0.330 RESID 5 (T): CB 70.257 70.257 69.813 0.444 RESID 5 (T): H 8.529 8.529 8.295 0.234 RESID 6 (R): N 123.211 123.211 125.605 -2.394 RESID 6 (R): HA 4.528 4.528 4.551 -0.023 RESID 6 (R): CA 54.931 54.931 55.016 -0.085 RESID 6 (R): CB 32.752 32.752 32.474 0.278 RESID 6 (R): H 7.693 7.693 8.373 -0.680 RESID 7 (R): N 121.558 121.558 123.043 -1.485 RESID 7 (R): HA 4.666 4.666 4.494 0.172 RESID 7 (R): CA 54.415 54.415 54.349 0.067 RESID 7 (R): CB 32.673 32.673 32.873 -0.200 RESID 7 (R): H 8.450 8.450 8.105 0.345 RESID 8 (G): N 111.006 111.006 108.179 2.827 RESID 8 (G): CA 46.653 46.653 45.703 0.950 RESID 8 (G): H 9.382 9.382 8.693 0.689 RESID 9 (L): N 119.202 119.202 118.474 0.728 RESID 9 (L): HA 3.890 3.890 4.057 -0.167 RESID 9 (L): CA 57.754 57.754 56.702 1.052 RESID 9 (L): CB 42.770 42.770 41.617 1.153 RESID 9 (L): H 8.215 8.215 8.062 0.153 RESID 10 (C): N 115.050 115.050 114.814 0.236 RESID 10 (C): HA 3.890 3.890 4.253 -0.363 RESID 10 (C): CA 61.378 61.378 60.008 1.370 RESID 10 (C): CB 42.589 42.589 24.825 17.764 RESID 10 (C): H 9.282 9.282 8.329 0.953 RESID 11 (V): N 117.792 117.792 119.849 -2.057 RESID 11 (V): HA 3.771 3.771 4.201 -0.430 RESID 11 (V): CA 64.508 64.508 64.462 0.046 RESID 11 (V): CB 32.598 32.598 32.603 -0.005 RESID 11 (V): H 7.315 7.315 8.153 -0.838 RESID 12 (T): N 109.816 109.816 112.448 -2.632 RESID 12 (T): HA 4.044 4.044 4.386 -0.342 RESID 12 (T): CA 63.575 63.575 64.071 -0.496 RESID 12 (T): CB 69.400 69.400 69.829 -0.429 RESID 12 (T): H 8.214 8.214 7.795 0.419 RESID 13 (S): N 114.455 114.455 115.652 -1.197 RESID 13 (S): HA 4.607 4.607 4.622 -0.015 RESID 13 (S): CA 59.460 59.460 58.569 0.891 RESID 13 (S): CB 64.586 64.586 65.683 -1.097 RESID 13 (S): H 7.511 7.511 7.712 -0.201 RESID 14 (G): N 109.125 109.125 109.465 -0.340 RESID 14 (G): CA 44.324 44.324 44.488 -0.164 RESID 14 (G): H 8.376 8.376 8.021 0.355 RESID 15 (L): N 120.782 120.782 121.429 -0.647 RESID 15 (L): HA 3.936 3.936 4.214 -0.278 RESID 15 (L): CA 57.986 57.986 57.204 0.782 RESID 15 (L): CB 41.526 41.526 42.029 -0.503 RESID 15 (L): H 8.469 8.469 8.678 -0.209 RESID 16 (T): N 115.887 115.887 114.277 1.610 RESID 16 (T): HA 3.602 3.602 3.945 -0.343 RESID 16 (T): CA 67.196 67.196 67.058 0.138 RESID 16 (T): CB 68.003 68.003 68.004 -0.001 RESID 16 (T): H 8.487 8.487 8.248 0.239 RESID 17 (A): N 122.643 122.643 123.327 -0.684 RESID 17 (A): HA 4.014 4.014 4.357 -0.343 RESID 17 (A): CA 54.841 54.841 54.489 0.352 RESID 17 (A): CB 18.931 18.931 18.073 0.858 RESID 17 (A): H 7.609 7.609 7.722 -0.113 RESID 18 (C): N 118.252 118.252 118.574 -0.322 RESID 18 (C): HA 4.253 4.253 4.229 0.024 RESID 18 (C): CA 58.453 58.453 61.022 -2.569 RESID 18 (C): CB 37.646 37.646 25.264 12.382 RESID 18 (C): H 7.644 7.644 7.729 -0.085 RESID 19 (R): N 120.422 120.422 119.837 0.585 RESID 19 (R): HA 3.475 3.475 4.127 -0.652 RESID 19 (R): CA 60.552 60.552 59.463 1.089 RESID 19 (R): CB 29.801 29.801 30.372 -0.570 RESID 19 (R): H 9.072 9.072 8.320 0.752 RESID 20 (N): N 117.466 117.466 117.231 0.235 RESID 20 (N): HA 4.212 4.212 4.625 -0.413 RESID 20 (N): CA 55.611 55.611 55.386 0.225 RESID 20 (N): CB 37.255 37.255 38.254 -0.999 RESID 20 (N): H 8.411 8.411 7.918 0.493 RESID 21 (H): N 120.420 120.420 120.413 0.007 RESID 21 (H): HA 4.174 4.174 4.512 -0.338 RESID 21 (H): CA 59.154 59.154 59.998 -0.844 RESID 21 (H): CB 31.588 31.588 30.126 1.462 RESID 21 (H): H 7.827 7.827 7.911 -0.084 RESID 22 (C): N 117.510 117.510 117.207 0.303 RESID 22 (C): HA 3.159 3.159 4.210 -1.051 RESID 22 (C): CA 58.221 58.221 61.947 -3.725 RESID 22 (C): CB 37.178 37.178 26.255 10.924 RESID 22 (C): H 8.500 8.500 7.866 0.634 RESID 23 (R): N 116.564 116.564 116.730 -0.166 RESID 23 (R): HA 4.653 4.653 4.715 -0.062 RESID 23 (R): CA 57.028 57.028 56.313 0.715 RESID 23 (R): CB 30.655 30.655 30.581 0.074 RESID 23 (R): H 7.985 7.985 7.570 0.415 RESID 24 (S): N 116.727 116.727 113.696 3.031 RESID 24 (S): HA 4.552 4.552 4.632 -0.080 RESID 24 (S): CA 57.592 57.592 57.147 0.445 RESID 24 (S): CB 65.284 65.284 66.804 -1.520 RESID 24 (S): H 7.435 7.435 7.414 0.021 RESID 25 (C): N 121.909 121.909 123.264 -1.355 RESID 25 (C): HA 4.636 4.636 4.483 0.153 RESID 25 (C): CA 56.614 56.614 59.050 -2.437 RESID 25 (C): CB 39.273 39.273 25.775 13.498 RESID 25 (C): H 9.000 9.000 8.723 0.277 RESID 26 (H): N 126.609 126.609 124.846 1.763 RESID 26 (H): HA 4.952 4.952 5.260 -0.308 RESID 26 (H): CA 54.722 54.722 54.284 0.438 RESID 26 (H): CB 32.100 32.100 31.782 0.318 RESID 26 (H): H 9.255 9.255 8.716 0.539 RESID 27 (R): N 122.033 122.033 121.013 1.020 RESID 27 (R): HA 4.022 4.022 4.405 -0.383 RESID 27 (R): CA 57.477 57.477 55.084 2.393 RESID 27 (R): CB 29.880 29.880 30.920 -1.040 RESID 27 (R): H 8.314 8.314 8.171 0.143 RESID 28 (G): N 119.213 119.213 113.790 5.423 RESID 28 (G): CA 43.972 43.972 44.507 -0.535 RESID 28 (G): H 8.495 8.495 8.163 0.332 RESID 29 (D): N 121.258 121.258 119.026 2.232 RESID 29 (D): HA 4.264 4.264 4.627 -0.363 RESID 29 (D): CA 57.446 57.446 55.244 2.202 RESID 29 (D): CB 40.438 40.438 41.685 -1.247 RESID 29 (D): H 8.646 8.646 8.448 0.198 RESID 30 (V): N 112.703 112.703 118.559 -5.856 RESID 30 (V): HA 4.223 4.223 4.277 -0.054 RESID 30 (V): CA 61.407 61.407 61.836 -0.429 RESID 30 (V): CB 32.905 32.905 33.442 -0.537 RESID 30 (V): H 8.026 8.026 7.527 0.499 RESID 31 (G): N 109.481 109.481 107.044 2.437 RESID 31 (G): CA 44.366 44.366 45.001 -0.635 RESID 31 (G): H 7.511 7.511 7.535 -0.024 RESID 32 (C): N 121.673 121.673 120.461 1.212 RESID 32 (C): HA 4.946 4.946 5.257 -0.311 RESID 32 (C): CA 54.181 54.181 58.625 -4.444 RESID 32 (C): CB 41.296 41.296 26.805 14.491 RESID 32 (C): H 8.554 8.554 8.598 -0.044 RESID 33 (V): N 119.401 119.401 118.757 0.644 RESID 33 (V): HA 4.795 4.795 4.877 -0.082 RESID 33 (V): CA 59.311 59.311 60.138 -0.827 RESID 33 (V): CB 36.480 36.480 35.686 0.794 RESID 33 (V): H 9.025 9.025 8.908 0.117 RESID 34 (R): N 120.394 120.394 116.373 4.021 RESID 34 (R): HA 4.699 4.699 4.991 -0.292 RESID 34 (R): CA 55.192 55.192 54.070 1.122 RESID 34 (R): CB 33.138 33.138 33.426 -0.288 RESID 34 (R): H 8.350 8.350 8.662 -0.312 RESID 35 (C): N 118.098 118.098 118.763 -0.665 RESID 35 (C): HA 6.051 6.051 5.470 0.581 RESID 35 (C): CA 55.277 55.277 57.501 -2.224 RESID 35 (C): CB 44.553 44.553 31.750 12.803 RESID 35 (C): H 8.567 8.567 9.167 -0.600 RESID 36 (S): N 114.009 114.009 116.249 -2.240 RESID 36 (S): HA 4.326 4.326 4.563 -0.237 RESID 36 (S): CA 60.945 60.945 60.091 0.854 RESID 36 (S): CB 64.743 64.743 64.170 0.573 RESID 36 (S): H 7.669 7.669 8.383 -0.714 RESID 37 (N): N 117.050 117.050 116.221 0.829 RESID 37 (N): HA 4.408 4.408 4.851 -0.443 RESID 37 (N): CA 52.086 52.086 52.606 -0.520 RESID 37 (N): CB 41.374 41.374 40.531 0.843 RESID 37 (N): H 7.755 7.755 7.428 0.327 RESID 38 (A): N 123.735 123.735 120.336 3.399 RESID 38 (A): HA 5.162 5.162 4.940 0.222 RESID 38 (A): CA 52.134 52.134 51.573 0.561 RESID 38 (A): CB 19.193 19.193 22.006 -2.813 RESID 38 (A): H 9.323 9.323 8.310 1.013 RESID 39 (Q): N 116.531 116.531 116.448 0.083 RESID 39 (Q): HA 4.313 4.313 4.800 -0.487 RESID 39 (Q): CA 54.749 54.749 54.249 0.500 RESID 39 (Q): CB 33.817 33.817 32.209 1.609 RESID 39 (Q): H 8.746 8.746 8.760 -0.014 RESID 40 (C): N 122.074 122.074 120.808 1.266 RESID 40 (C): HA 5.549 5.549 5.435 0.114 RESID 40 (C): CA 54.413 54.413 57.971 -3.558 RESID 40 (C): CB 40.902 40.902 27.504 13.398 RESID 40 (C): H 8.536 8.536 8.711 -0.175 RESID 41 (T): N 117.753 117.753 116.161 1.592 RESID 41 (T): HA 4.641 4.641 4.665 -0.024 RESID 41 (T): CA 60.550 60.550 60.120 0.430 RESID 41 (T): CB 71.033 71.033 71.456 -0.423 RESID 41 (T): H 9.779 9.779 8.883 0.896 RESID 42 (G): N 105.809 105.809 108.518 -2.709 RESID 42 (G): CA 44.015 44.015 44.873 -0.858 RESID 42 (G): H 8.247 8.247 8.351 -0.104 RESID 43 (F): N 123.293 123.293 121.260 2.033 RESID 43 (F): HA 4.298 4.298 4.428 -0.130 RESID 43 (F): CA 60.196 60.196 56.531 3.665 RESID 43 (F): CB 38.650 38.650 39.358 -0.708 RESID 43 (F): H 8.707 8.707 8.657 0.050 RESID 44 (L): N 120.771 120.771 123.275 -2.504 RESID 44 (L): HA 3.848 3.848 3.598 0.250 RESID 44 (L): CB 40.386 40.386 39.239 1.147 RESID 44 (L): H 8.645 8.645 8.442 0.203 RESID 45 (G): N 107.545 107.545 104.845 2.700 RESID 45 (G): CA 47.311 47.311 45.871 1.440 RESID 45 (G): H 7.831 7.831 7.885 -0.054 RESID 46 (T): N 104.485 104.485 111.437 -6.952 RESID 46 (T): HA 3.901 3.901 4.111 -0.210 RESID 46 (T): CA 62.180 62.180 63.483 -1.303 RESID 46 (T): CB 70.021 70.021 68.877 1.144 RESID 46 (T): H 6.823 6.823 8.108 -1.285 RESID 47 (T): N 123.300 123.300 117.812 5.488 RESID 47 (T): HA 4.371 4.371 4.600 -0.229 RESID 47 (T): CA 62.843 62.843 61.784 1.059 RESID 47 (T): CB 70.176 70.176 72.528 -2.352 RESID 47 (T): H 8.763 8.763 7.898 0.865 RESID 48 (C): N 128.024 128.024 123.835 4.189 RESID 48 (C): HA 4.973 4.973 4.936 0.037 RESID 48 (C): CA 55.984 55.984 57.635 -1.651 RESID 48 (C): CB 36.282 36.282 28.448 7.834 RESID 48 (C): H 9.276 9.276 8.770 0.506 RESID 49 (T): N 131.810 131.810 121.248 10.562 RESID 49 (T): HA 4.364 4.364 4.660 -0.296 RESID 49 (T): CA 61.871 61.871 61.736 0.135 RESID 49 (T): CB 69.789 69.789 72.743 -2.954 RESID 49 (T): H 9.194 9.194 8.946 0.248 RESID 50 (C): N 123.835 123.835 121.623 2.212 RESID 50 (C): HA 5.035 5.035 5.111 -0.076 RESID 50 (C): CA 51.880 51.880 58.230 -6.350 RESID 50 (C): CB 34.934 34.934 29.716 5.218 RESID 50 (C): H 8.879 8.879 8.606 0.273 RESID 51 (I): N 123.986 123.986 121.960 2.026 RESID 51 (I): HA 4.143 4.143 4.392 -0.249 RESID 51 (I): CA 59.619 59.619 59.036 0.583 RESID 51 (I): CB 39.380 39.380 39.952 -0.572 RESID 51 (I): H 8.098 8.098 8.854 -0.756 RESID 52 (N): N 126.122 126.122 125.234 0.888 RESID 52 (N): HA 4.716 4.716 4.810 -0.094 RESID 52 (N): CA 52.891 52.891 52.700 0.191 RESID 52 (N): CB 37.913 37.913 38.418 -0.505 RESID 52 (N): H 8.323 8.323 8.687 -0.364 RESID 53 (P): HA 4.307 4.307 4.574 -0.267 RESID 53 (P): CA 63.033 63.033 62.589 0.444 RESID 53 (P): CB 35.860 35.860 32.876 2.985 RESID 54 (C): N 123.090 123.090 117.667 5.423 RESID 54 (C): HA 5.736 5.736 5.101 0.635 RESID 54 (C): CA 54.150 54.150 56.859 -2.709 RESID 54 (C): CB 46.154 46.154 26.896 19.258 RESID 54 (C): H 8.865 8.865 8.472 0.393 RESID 55 (P): HA 4.286 4.286 4.466 -0.180 RESID 55 (P): CA 62.258 62.258 62.693 -0.435 RESID 55 (P): CB 32.450 32.450 32.355 0.095 RESID 56 (R): N 117.289 117.289 117.655 -0.366 RESID 56 (R): HA 4.485 4.485 4.517 -0.032 RESID 56 (R): CA 56.121 56.121 56.860 -0.739 RESID 56 (R): CB 30.539 30.539 31.199 -0.660 RESID 56 (R): H 7.902 7.902 8.436 -0.534 N HA C CA CB H RESID 4 (P): ----- -0.064 ----- 0.872 0.691 ----- RESID 5 (T): 1.751 0.104 ----- -0.330 0.444 0.234 RESID 6 (R): -2.394 -0.023 ----- -0.085 0.278 -0.680 RESID 7 (R): -1.485 0.172 ----- 0.067 -0.200 0.345 RESID 8 (G): 2.827 ----- ----- 0.950 ----- 0.689 RESID 9 (L): 0.728 -0.167 ----- 1.052 1.153 0.153 RESID 10 (C): 0.236 -0.363 ----- 1.370 17.764 0.953 RESID 11 (V): -2.057 -0.430 ----- 0.046 -0.005 -0.838 RESID 12 (T): -2.632 -0.342 ----- -0.496 -0.429 0.419 RESID 13 (S): -1.197 -0.015 ----- 0.891 -1.097 -0.201 RESID 14 (G): -0.340 ----- ----- -0.164 ----- 0.355 RESID 15 (L): -0.647 -0.278 ----- 0.782 -0.503 -0.209 RESID 16 (T): 1.610 -0.343 ----- 0.138 -0.001 0.239 RESID 17 (A): -0.684 -0.343 ----- 0.352 0.858 -0.113 RESID 18 (C): -0.322 0.024 ----- -2.569 12.382 -0.085 RESID 19 (R): 0.585 -0.652 ----- 1.089 -0.570 0.752 RESID 20 (N): 0.235 -0.413 ----- 0.225 -0.999 0.493 RESID 21 (H): 0.007 -0.338 ----- -0.844 1.462 -0.084 RESID 22 (C): 0.303 -1.051 ----- -3.725 10.924 0.634 RESID 23 (R): -0.166 -0.062 ----- 0.715 0.074 0.415 RESID 24 (S): 3.031 -0.080 ----- 0.445 -1.520 0.021 RESID 25 (C): -1.355 0.153 ----- -2.437 13.498 0.277 RESID 26 (H): 1.763 -0.308 ----- 0.438 0.318 0.539 RESID 27 (R): 1.020 -0.383 ----- 2.393 -1.040 0.143 RESID 28 (G): 5.423 ----- ----- -0.535 ----- 0.332 RESID 29 (D): 2.232 -0.363 ----- 2.202 -1.247 0.198 RESID 30 (V): -5.856 -0.054 ----- -0.429 -0.537 0.499 RESID 31 (G): 2.437 ----- ----- -0.635 ----- -0.024 RESID 32 (C): 1.212 -0.311 ----- -4.444 14.491 -0.044 RESID 33 (V): 0.644 -0.082 ----- -0.827 0.794 0.117 RESID 34 (R): 4.021 -0.292 ----- 1.122 -0.288 -0.312 RESID 35 (C): -0.665 0.581 ----- -2.224 12.803 -0.600 RESID 36 (S): -2.240 -0.237 ----- 0.854 0.573 -0.714 RESID 37 (N): 0.829 -0.443 ----- -0.520 0.843 0.327 RESID 38 (A): 3.399 0.222 ----- 0.561 -2.813 1.013 RESID 39 (Q): 0.083 -0.487 ----- 0.500 1.609 -0.014 RESID 40 (C): 1.266 0.114 ----- -3.558 13.398 -0.175 RESID 41 (T): 1.592 -0.024 ----- 0.430 -0.423 0.896 RESID 42 (G): -2.709 ----- ----- -0.858 ----- -0.104 RESID 43 (F): 2.033 -0.130 ----- 3.665 -0.708 0.050 RESID 44 (L): -2.504 0.250 ----- ----- 1.147 0.203 RESID 45 (G): 2.700 ----- ----- 1.440 ----- -0.054 RESID 46 (T): -6.952 -0.210 ----- -1.303 1.144 -1.285 RESID 47 (T): 5.488 -0.229 ----- 1.059 -2.352 0.865 RESID 48 (C): 4.189 0.037 ----- -1.651 7.834 0.506 RESID 49 (T): 10.562 -0.296 ----- 0.135 -2.954 0.248 RESID 50 (C): 2.212 -0.076 ----- -6.350 5.218 0.273 RESID 51 (I): 2.026 -0.249 ----- 0.583 -0.572 -0.756 RESID 52 (N): 0.888 -0.094 ----- 0.191 -0.505 -0.364 RESID 53 (P): ----- -0.267 ----- 0.444 2.985 ----- RESID 54 (C): 5.423 0.635 ----- -2.709 19.258 0.393 RESID 55 (P): ----- -0.180 ----- -0.435 0.095 ----- RESID 56 (R): -0.366 -0.032 ----- -0.739 -0.660 -0.534 DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 51 Average Difference: -0.768 +/- 2.860 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 59 Average Difference: 0.119 +/- 0.338 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: 1.767 ppm Count: 53 Average Difference: 0.290 +/- 1.760 ppm DATA CS_STAT_INFO CB RMS: 6.817 ppm Count: 48 Average Difference: -2.968 +/- 6.202 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 51 Average Difference: -0.107 +/- 0.485 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 116.062 1.499 RESID 3 (C): HA 4.820 4.820 5.275 -0.455 RESID 3 (C): CA 52.700 52.700 55.087 -2.388 RESID 3 (C): CB 46.651 46.651 26.716 19.935 RESID 3 (C): H 7.950 7.950 7.956 -0.006 RESID 4 (P): HA 4.505 4.505 4.801 -0.296 RESID 4 (P): CA 63.730 63.730 63.000 0.730 RESID 4 (P): CB 33.299 33.299 32.585 0.714 RESID 5 (T): N 118.207 118.207 115.492 2.715 RESID 5 (T): HA 4.814 4.814 4.694 0.120 RESID 5 (T): CA 61.618 61.618 61.849 -0.231 RESID 5 (T): CB 70.257 70.257 69.889 0.368 RESID 5 (T): H 8.529 8.529 8.321 0.208 RESID 6 (R): N 123.211 123.211 125.809 -2.598 RESID 6 (R): HA 4.528 4.528 4.665 -0.137 RESID 6 (R): CA 54.931 54.931 54.406 0.525 RESID 6 (R): CB 32.752 32.752 31.985 0.767 RESID 6 (R): H 7.693 7.693 8.464 -0.771 RESID 7 (R): N 121.558 121.558 120.371 1.187 RESID 7 (R): HA 4.666 4.666 4.492 0.174 RESID 7 (R): CA 54.415 54.415 56.257 -1.842 RESID 7 (R): CB 32.673 32.673 31.735 0.938 RESID 7 (R): H 8.450 8.450 8.485 -0.035 RESID 8 (G): N 111.006 111.006 108.665 2.341 RESID 8 (G): CA 46.653 46.653 44.776 1.877 RESID 8 (G): H 9.382 9.382 8.243 1.139 RESID 9 (L): N 119.202 119.202 120.932 -1.730 RESID 9 (L): HA 3.890 3.890 4.166 -0.276 RESID 9 (L): CA 57.754 57.754 56.624 1.130 RESID 9 (L): CB 42.770 42.770 41.559 1.212 RESID 9 (L): H 8.215 8.215 7.978 0.237 RESID 10 (C): N 115.050 115.050 114.742 0.308 RESID 10 (C): HA 3.890 3.890 4.434 -0.544 RESID 10 (C): CA 61.378 61.378 60.212 1.166 RESID 10 (C): CB 42.589 42.589 25.062 17.527 RESID 10 (C): H 9.282 9.282 8.438 0.844 RESID 11 (V): N 117.792 117.792 120.543 -2.751 RESID 11 (V): HA 3.771 3.771 4.162 -0.391 RESID 11 (V): CA 64.508 64.508 64.679 -0.171 RESID 11 (V): CB 32.598 32.598 32.297 0.301 RESID 11 (V): H 7.315 7.315 8.384 -1.069 RESID 12 (T): N 109.816 109.816 111.911 -2.095 RESID 12 (T): HA 4.044 4.044 4.322 -0.278 RESID 12 (T): CA 63.575 63.575 64.040 -0.465 RESID 12 (T): CB 69.400 69.400 69.380 0.020 RESID 12 (T): H 8.214 8.214 7.954 0.260 RESID 13 (S): N 114.455 114.455 115.984 -1.529 RESID 13 (S): HA 4.607 4.607 4.585 0.022 RESID 13 (S): CA 59.460 59.460 58.386 1.073 RESID 13 (S): CB 64.586 64.586 65.010 -0.424 RESID 13 (S): H 7.511 7.511 7.641 -0.130 RESID 14 (G): N 109.125 109.125 109.332 -0.207 RESID 14 (G): CA 44.324 44.324 44.590 -0.266 RESID 14 (G): H 8.376 8.376 8.095 0.281 RESID 15 (L): N 120.782 120.782 122.186 -1.404 RESID 15 (L): HA 3.936 3.936 4.260 -0.324 RESID 15 (L): CA 57.986 57.986 57.206 0.779 RESID 15 (L): CB 41.526 41.526 42.002 -0.476 RESID 15 (L): H 8.469 8.469 8.662 -0.193 RESID 16 (T): N 115.887 115.887 114.439 1.448 RESID 16 (T): HA 3.602 3.602 3.940 -0.338 RESID 16 (T): CA 67.196 67.196 67.342 -0.146 RESID 16 (T): CB 68.003 68.003 68.013 -0.010 RESID 16 (T): H 8.487 8.487 8.217 0.270 RESID 17 (A): N 122.643 122.643 123.229 -0.586 RESID 17 (A): HA 4.014 4.014 4.330 -0.316 RESID 17 (A): CA 54.841 54.841 54.498 0.343 RESID 17 (A): CB 18.931 18.931 18.015 0.916 RESID 17 (A): H 7.609 7.609 7.679 -0.070 RESID 18 (C): N 118.252 118.252 118.445 -0.193 RESID 18 (C): HA 4.253 4.253 4.234 0.019 RESID 18 (C): CA 58.453 58.453 61.002 -2.550 RESID 18 (C): CB 37.646 37.646 25.295 12.351 RESID 18 (C): H 7.644 7.644 7.746 -0.102 RESID 19 (R): N 120.422 120.422 120.118 0.304 RESID 19 (R): HA 3.475 3.475 4.098 -0.623 RESID 19 (R): CA 60.552 60.552 59.578 0.974 RESID 19 (R): CB 29.801 29.801 30.360 -0.559 RESID 19 (R): H 9.072 9.072 8.442 0.630 RESID 20 (N): N 117.466 117.466 115.869 1.597 RESID 20 (N): HA 4.212 4.212 4.631 -0.419 RESID 20 (N): CA 55.611 55.611 55.115 0.495 RESID 20 (N): CB 37.255 37.255 38.319 -1.064 RESID 20 (N): H 8.411 8.411 7.916 0.495 RESID 21 (H): N 120.420 120.420 119.735 0.685 RESID 21 (H): HA 4.174 4.174 4.601 -0.427 RESID 21 (H): CA 59.154 59.154 59.480 -0.326 RESID 21 (H): CB 31.588 31.588 30.364 1.224 RESID 21 (H): H 7.827 7.827 7.791 0.036 RESID 22 (C): N 117.510 117.510 118.505 -0.995 RESID 22 (C): HA 3.159 3.159 4.448 -1.289 RESID 22 (C): CA 58.221 58.221 62.006 -3.785 RESID 22 (C): CB 37.178 37.178 26.311 10.867 RESID 22 (C): H 8.500 8.500 8.013 0.487 RESID 23 (R): N 116.564 116.564 118.574 -2.010 RESID 23 (R): HA 4.653 4.653 4.615 0.038 RESID 23 (R): CA 57.028 57.028 58.035 -1.007 RESID 23 (R): CB 30.655 30.655 30.854 -0.199 RESID 23 (R): H 7.985 7.985 8.002 -0.017 RESID 24 (S): N 116.727 116.727 113.967 2.760 RESID 24 (S): HA 4.552 4.552 4.614 -0.062 RESID 24 (S): CA 57.592 57.592 56.870 0.722 RESID 24 (S): CB 65.284 65.284 65.409 -0.125 RESID 24 (S): H 7.435 7.435 7.316 0.119 RESID 25 (C): N 121.909 121.909 121.280 0.629 RESID 25 (C): HA 4.636 4.636 4.602 0.034 RESID 25 (C): CA 56.614 56.614 58.153 -1.539 RESID 25 (C): CB 39.273 39.273 26.609 12.664 RESID 25 (C): H 9.000 9.000 8.627 0.373 RESID 26 (H): N 126.609 126.609 123.480 3.129 RESID 26 (H): HA 4.952 4.952 5.160 -0.208 RESID 26 (H): CA 54.722 54.722 54.469 0.253 RESID 26 (H): CB 32.100 32.100 31.477 0.623 RESID 26 (H): H 9.255 9.255 8.790 0.465 RESID 27 (R): N 122.033 122.033 121.255 0.778 RESID 27 (R): HA 4.022 4.022 4.312 -0.290 RESID 27 (R): CA 57.477 57.477 55.814 1.663 RESID 27 (R): CB 29.880 29.880 30.680 -0.800 RESID 27 (R): H 8.314 8.314 8.178 0.136 RESID 28 (G): N 119.213 119.213 112.810 6.403 RESID 28 (G): CA 43.972 43.972 44.653 -0.680 RESID 28 (G): H 8.495 8.495 7.823 0.672 RESID 29 (D): N 121.258 121.258 117.864 3.394 RESID 29 (D): HA 4.264 4.264 4.651 -0.387 RESID 29 (D): CA 57.446 57.446 54.819 2.627 RESID 29 (D): CB 40.438 40.438 41.420 -0.982 RESID 29 (D): H 8.646 8.646 8.337 0.309 RESID 30 (V): N 112.703 112.703 117.917 -5.214 RESID 30 (V): HA 4.223 4.223 4.429 -0.206 RESID 30 (V): CA 61.407 61.407 62.089 -0.682 RESID 30 (V): CB 32.905 32.905 33.654 -0.749 RESID 30 (V): H 8.026 8.026 7.786 0.240 RESID 31 (G): N 109.481 109.481 106.911 2.570 RESID 31 (G): CA 44.366 44.366 44.927 -0.561 RESID 31 (G): H 7.511 7.511 7.618 -0.107 RESID 32 (C): N 121.673 121.673 120.104 1.569 RESID 32 (C): HA 4.946 4.946 5.059 -0.113 RESID 32 (C): CA 54.181 54.181 58.510 -4.329 RESID 32 (C): CB 41.296 41.296 26.717 14.579 RESID 32 (C): H 8.554 8.554 8.488 0.066 RESID 33 (V): N 119.401 119.401 118.253 1.148 RESID 33 (V): HA 4.795 4.795 4.988 -0.193 RESID 33 (V): CA 59.311 59.311 60.013 -0.702 RESID 33 (V): CB 36.480 36.480 35.648 0.832 RESID 33 (V): H 9.025 9.025 8.927 0.098 RESID 34 (R): N 120.394 120.394 117.138 3.256 RESID 34 (R): HA 4.699 4.699 4.701 -0.002 RESID 34 (R): CA 55.192 55.192 54.077 1.115 RESID 34 (R): CB 33.138 33.138 33.421 -0.283 RESID 34 (R): H 8.350 8.350 8.615 -0.265 RESID 35 (C): N 118.098 118.098 119.559 -1.461 RESID 35 (C): HA 6.051 6.051 5.516 0.535 RESID 35 (C): CA 55.277 55.277 57.544 -2.267 RESID 35 (C): CB 44.553 44.553 31.260 13.293 RESID 35 (C): H 8.567 8.567 9.155 -0.588 RESID 36 (S): N 114.009 114.009 116.058 -2.049 RESID 36 (S): HA 4.326 4.326 4.406 -0.080 RESID 36 (S): CA 60.945 60.945 60.013 0.932 RESID 36 (S): CB 64.743 64.743 63.796 0.947 RESID 36 (S): H 7.669 7.669 8.393 -0.724 RESID 37 (N): N 117.050 117.050 116.282 0.768 RESID 37 (N): HA 4.408 4.408 4.893 -0.485 RESID 37 (N): CA 52.086 52.086 52.633 -0.547 RESID 37 (N): CB 41.374 41.374 40.488 0.886 RESID 37 (N): H 7.755 7.755 7.452 0.303 RESID 38 (A): N 123.735 123.735 120.302 3.433 RESID 38 (A): HA 5.162 5.162 4.922 0.240 RESID 38 (A): CA 52.134 52.134 51.560 0.574 RESID 38 (A): CB 19.193 19.193 22.029 -2.836 RESID 38 (A): H 9.323 9.323 8.310 1.013 RESID 39 (Q): N 116.531 116.531 116.223 0.308 RESID 39 (Q): HA 4.313 4.313 4.715 -0.402 RESID 39 (Q): CA 54.749 54.749 54.274 0.475 RESID 39 (Q): CB 33.817 33.817 31.956 1.861 RESID 39 (Q): H 8.746 8.746 8.749 -0.003 RESID 40 (C): N 122.074 122.074 120.557 1.517 RESID 40 (C): HA 5.549 5.549 5.442 0.107 RESID 40 (C): CA 54.413 54.413 57.880 -3.467 RESID 40 (C): CB 40.902 40.902 27.975 12.927 RESID 40 (C): H 8.536 8.536 8.709 -0.173 RESID 41 (T): N 117.753 117.753 115.842 1.911 RESID 41 (T): HA 4.641 4.641 4.669 -0.028 RESID 41 (T): CA 60.550 60.550 60.164 0.386 RESID 41 (T): CB 71.033 71.033 71.323 -0.290 RESID 41 (T): H 9.779 9.779 8.986 0.793 RESID 42 (G): N 105.809 105.809 108.499 -2.690 RESID 42 (G): CA 44.015 44.015 44.945 -0.930 RESID 42 (G): H 8.247 8.247 8.161 0.086 RESID 43 (F): N 123.293 123.293 121.092 2.201 RESID 43 (F): HA 4.298 4.298 4.490 -0.192 RESID 43 (F): CA 60.196 60.196 59.886 0.310 RESID 43 (F): CB 38.650 38.650 39.586 -0.936 RESID 43 (F): H 8.707 8.707 8.989 -0.282 RESID 44 (L): N 120.771 120.771 119.368 1.403 RESID 44 (L): HA 3.848 3.848 4.384 -0.536 RESID 44 (L): CB 40.386 40.386 42.779 -2.393 RESID 44 (L): H 8.645 8.645 7.627 1.018 RESID 45 (G): N 107.545 107.545 108.094 -0.549 RESID 45 (G): CA 47.311 47.311 45.620 1.692 RESID 45 (G): H 7.831 7.831 7.657 0.174 RESID 46 (T): N 104.485 104.485 109.017 -4.532 RESID 46 (T): HA 3.901 3.901 4.176 -0.275 RESID 46 (T): CA 62.180 62.180 62.547 -0.367 RESID 46 (T): CB 70.021 70.021 69.360 0.661 RESID 46 (T): H 6.823 6.823 7.888 -1.065 RESID 47 (T): N 123.300 123.300 117.082 6.218 RESID 47 (T): HA 4.371 4.371 5.131 -0.760 RESID 47 (T): CA 62.843 62.843 60.856 1.986 RESID 47 (T): CB 70.176 70.176 72.414 -2.238 RESID 47 (T): H 8.763 8.763 7.750 1.013 RESID 48 (C): N 128.024 128.024 124.043 3.981 RESID 48 (C): HA 4.973 4.973 4.965 0.008 RESID 48 (C): CA 55.984 55.984 57.093 -1.109 RESID 48 (C): CB 36.282 36.282 28.809 7.473 RESID 48 (C): H 9.276 9.276 8.634 0.642 RESID 49 (T): N 131.810 131.810 120.888 10.922 RESID 49 (T): HA 4.364 4.364 4.734 -0.370 RESID 49 (T): CA 61.871 61.871 61.785 0.086 RESID 49 (T): CB 69.789 69.789 72.617 -2.828 RESID 49 (T): H 9.194 9.194 8.843 0.351 RESID 50 (C): N 123.835 123.835 121.632 2.203 RESID 50 (C): HA 5.035 5.035 5.084 -0.049 RESID 50 (C): CA 51.880 51.880 58.161 -6.281 RESID 50 (C): CB 34.934 34.934 30.033 4.901 RESID 50 (C): H 8.879 8.879 8.625 0.254 RESID 51 (I): N 123.986 123.986 122.019 1.967 RESID 51 (I): HA 4.143 4.143 4.390 -0.247 RESID 51 (I): CA 59.619 59.619 59.026 0.593 RESID 51 (I): CB 39.380 39.380 39.786 -0.406 RESID 51 (I): H 8.098 8.098 8.854 -0.756 RESID 52 (N): N 126.122 126.122 126.498 -0.376 RESID 52 (N): HA 4.716 4.716 4.844 -0.128 RESID 52 (N): CA 52.891 52.891 52.983 -0.092 RESID 52 (N): CB 37.913 37.913 38.431 -0.518 RESID 52 (N): H 8.323 8.323 8.639 -0.316 RESID 53 (P): HA 4.307 4.307 4.515 -0.208 RESID 53 (P): CA 63.033 63.033 62.395 0.638 RESID 53 (P): CB 35.860 35.860 32.820 3.040 RESID 54 (C): N 123.090 123.090 117.195 5.895 RESID 54 (C): HA 5.736 5.736 5.096 0.640 RESID 54 (C): CA 54.150 54.150 56.926 -2.776 RESID 54 (C): CB 46.154 46.154 26.846 19.308 RESID 54 (C): H 8.865 8.865 8.463 0.402 RESID 55 (P): HA 4.286 4.286 4.463 -0.177 RESID 55 (P): CA 62.258 62.258 62.627 -0.369 RESID 55 (P): CB 32.450 32.450 32.240 0.210 RESID 56 (R): N 117.289 117.289 117.537 -0.248 RESID 56 (R): HA 4.485 4.485 4.615 -0.131 RESID 56 (R): CA 56.121 56.121 56.040 0.081 RESID 56 (R): CB 30.539 30.539 30.811 -0.272 RESID 56 (R): H 7.902 7.902 8.424 -0.522 N HA C CA CB H RESID 4 (P): ----- -0.296 ----- 0.730 0.714 ----- RESID 5 (T): 2.715 0.120 ----- -0.231 0.368 0.208 RESID 6 (R): -2.598 -0.137 ----- 0.525 0.767 -0.771 RESID 7 (R): 1.187 0.174 ----- -1.842 0.938 -0.035 RESID 8 (G): 2.341 ----- ----- 1.877 ----- 1.139 RESID 9 (L): -1.730 -0.276 ----- 1.130 1.212 0.237 RESID 10 (C): 0.308 -0.544 ----- 1.166 17.527 0.844 RESID 11 (V): -2.751 -0.391 ----- -0.171 0.301 -1.069 RESID 12 (T): -2.095 -0.278 ----- -0.465 0.020 0.260 RESID 13 (S): -1.529 0.022 ----- 1.073 -0.424 -0.130 RESID 14 (G): -0.207 ----- ----- -0.266 ----- 0.281 RESID 15 (L): -1.404 -0.324 ----- 0.779 -0.476 -0.193 RESID 16 (T): 1.448 -0.338 ----- -0.146 -0.010 0.270 RESID 17 (A): -0.586 -0.316 ----- 0.343 0.916 -0.070 RESID 18 (C): -0.193 0.019 ----- -2.550 12.351 -0.102 RESID 19 (R): 0.304 -0.623 ----- 0.974 -0.559 0.630 RESID 20 (N): 1.597 -0.419 ----- 0.495 -1.064 0.495 RESID 21 (H): 0.685 -0.427 ----- -0.326 1.224 0.036 RESID 22 (C): -0.995 -1.289 ----- -3.785 10.867 0.487 RESID 23 (R): -2.010 0.038 ----- -1.007 -0.199 -0.017 RESID 24 (S): 2.760 -0.062 ----- 0.722 -0.125 0.119 RESID 25 (C): 0.629 0.034 ----- -1.539 12.664 0.373 RESID 26 (H): 3.129 -0.208 ----- 0.253 0.623 0.465 RESID 27 (R): 0.778 -0.290 ----- 1.663 -0.800 0.136 RESID 28 (G): 6.403 ----- ----- -0.680 ----- 0.672 RESID 29 (D): 3.394 -0.387 ----- 2.627 -0.982 0.309 RESID 30 (V): -5.214 -0.206 ----- -0.682 -0.749 0.240 RESID 31 (G): 2.570 ----- ----- -0.561 ----- -0.107 RESID 32 (C): 1.569 -0.113 ----- -4.329 14.579 0.066 RESID 33 (V): 1.148 -0.193 ----- -0.702 0.832 0.098 RESID 34 (R): 3.256 -0.002 ----- 1.115 -0.283 -0.265 RESID 35 (C): -1.461 0.535 ----- -2.267 13.293 -0.588 RESID 36 (S): -2.049 -0.080 ----- 0.932 0.947 -0.724 RESID 37 (N): 0.768 -0.485 ----- -0.547 0.886 0.303 RESID 38 (A): 3.433 0.240 ----- 0.574 -2.836 1.013 RESID 39 (Q): 0.308 -0.402 ----- 0.475 1.861 -0.003 RESID 40 (C): 1.517 0.107 ----- -3.467 12.927 -0.173 RESID 41 (T): 1.911 -0.028 ----- 0.386 -0.290 0.793 RESID 42 (G): -2.690 ----- ----- -0.930 ----- 0.086 RESID 43 (F): 2.201 -0.192 ----- 0.310 -0.936 -0.282 RESID 44 (L): 1.403 -0.536 ----- ----- -2.393 1.018 RESID 45 (G): -0.549 ----- ----- 1.692 ----- 0.174 RESID 46 (T): -4.532 -0.275 ----- -0.367 0.661 -1.065 RESID 47 (T): 6.218 -0.760 ----- 1.986 -2.238 1.013 RESID 48 (C): 3.981 0.008 ----- -1.109 7.473 0.642 RESID 49 (T): 10.922 -0.370 ----- 0.086 -2.828 0.351 RESID 50 (C): 2.203 -0.049 ----- -6.281 4.901 0.254 RESID 51 (I): 1.967 -0.247 ----- 0.593 -0.406 -0.756 RESID 52 (N): -0.376 -0.128 ----- -0.092 -0.518 -0.316 RESID 53 (P): ----- -0.208 ----- 0.638 3.040 ----- RESID 54 (C): 5.895 0.640 ----- -2.776 19.308 0.402 RESID 55 (P): ----- -0.177 ----- -0.369 0.210 ----- RESID 56 (R): -0.248 -0.131 ----- 0.081 -0.272 -0.522 DATA CS_STAT_INFO N RMS: 2.969 ppm Count: 51 Average Difference: -0.926 +/- 2.849 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 59 Average Difference: 0.167 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.694 ppm Count: 53 Average Difference: 0.314 +/- 1.680 ppm DATA CS_STAT_INFO CB RMS: 6.768 ppm Count: 48 Average Difference: -2.978 +/- 6.142 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 51 Average Difference: -0.122 +/- 0.510 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 116.599 0.962 RESID 3 (C): HA 4.820 4.820 5.238 -0.418 RESID 3 (C): CA 52.700 52.700 55.468 -2.768 RESID 3 (C): CB 46.651 46.651 26.785 19.866 RESID 3 (C): H 7.950 7.950 7.878 0.072 RESID 4 (P): HA 4.505 4.505 4.620 -0.115 RESID 4 (P): CA 63.730 63.730 62.805 0.925 RESID 4 (P): CB 33.299 33.299 32.730 0.569 RESID 5 (T): N 118.207 118.207 115.927 2.280 RESID 5 (T): HA 4.814 4.814 4.654 0.160 RESID 5 (T): CA 61.618 61.618 61.735 -0.117 RESID 5 (T): CB 70.257 70.257 69.921 0.336 RESID 5 (T): H 8.529 8.529 8.362 0.167 RESID 6 (R): N 123.211 123.211 126.760 -3.549 RESID 6 (R): HA 4.528 4.528 4.576 -0.048 RESID 6 (R): CA 54.931 54.931 55.122 -0.191 RESID 6 (R): CB 32.752 32.752 32.626 0.126 RESID 6 (R): H 7.693 7.693 8.630 -0.937 RESID 7 (R): N 121.558 121.558 120.071 1.487 RESID 7 (R): HA 4.666 4.666 4.494 0.172 RESID 7 (R): CA 54.415 54.415 56.184 -1.769 RESID 7 (R): CB 32.673 32.673 32.042 0.631 RESID 7 (R): H 8.450 8.450 8.536 -0.086 RESID 8 (G): N 111.006 111.006 108.777 2.229 RESID 8 (G): CA 46.653 46.653 45.145 1.508 RESID 8 (G): H 9.382 9.382 8.231 1.151 RESID 9 (L): N 119.202 119.202 120.391 -1.189 RESID 9 (L): HA 3.890 3.890 4.064 -0.174 RESID 9 (L): CA 57.754 57.754 56.506 1.248 RESID 9 (L): CB 42.770 42.770 41.703 1.067 RESID 9 (L): H 8.215 8.215 7.922 0.293 RESID 10 (C): N 115.050 115.050 114.511 0.539 RESID 10 (C): HA 3.890 3.890 4.456 -0.566 RESID 10 (C): CA 61.378 61.378 58.998 2.380 RESID 10 (C): CB 42.589 42.589 25.611 16.978 RESID 10 (C): H 9.282 9.282 8.049 1.233 RESID 11 (V): N 117.792 117.792 120.329 -2.537 RESID 11 (V): HA 3.771 3.771 4.003 -0.232 RESID 11 (V): CA 64.508 64.508 64.963 -0.455 RESID 11 (V): CB 32.598 32.598 32.425 0.173 RESID 11 (V): H 7.315 7.315 8.045 -0.730 RESID 12 (T): N 109.816 109.816 112.029 -2.213 RESID 12 (T): HA 4.044 4.044 4.342 -0.298 RESID 12 (T): CA 63.575 63.575 63.184 0.391 RESID 12 (T): CB 69.400 69.400 69.032 0.368 RESID 12 (T): H 8.214 8.214 7.932 0.282 RESID 13 (S): N 114.455 114.455 117.937 -3.482 RESID 13 (S): HA 4.607 4.607 4.507 0.100 RESID 13 (S): CA 59.460 59.460 58.999 0.460 RESID 13 (S): CB 64.586 64.586 63.600 0.986 RESID 13 (S): H 7.511 7.511 8.321 -0.810 RESID 14 (G): N 109.125 109.125 108.645 0.480 RESID 14 (G): CA 44.324 44.324 44.450 -0.126 RESID 14 (G): H 8.376 8.376 7.440 0.936 RESID 15 (L): N 120.782 120.782 120.105 0.677 RESID 15 (L): HA 3.936 3.936 4.203 -0.267 RESID 15 (L): CA 57.986 57.986 57.164 0.822 RESID 15 (L): CB 41.526 41.526 42.106 -0.580 RESID 15 (L): H 8.469 8.469 8.576 -0.107 RESID 16 (T): N 115.887 115.887 113.925 1.962 RESID 16 (T): HA 3.602 3.602 3.942 -0.340 RESID 16 (T): CA 67.196 67.196 66.284 0.912 RESID 16 (T): CB 68.003 68.003 68.258 -0.255 RESID 16 (T): H 8.487 8.487 8.204 0.283 RESID 17 (A): N 122.643 122.643 123.529 -0.886 RESID 17 (A): HA 4.014 4.014 4.307 -0.293 RESID 17 (A): CA 54.841 54.841 54.651 0.189 RESID 17 (A): CB 18.931 18.931 18.082 0.849 RESID 17 (A): H 7.609 7.609 7.640 -0.031 RESID 18 (C): N 118.252 118.252 118.380 -0.128 RESID 18 (C): HA 4.253 4.253 4.230 0.023 RESID 18 (C): CA 58.453 58.453 60.929 -2.476 RESID 18 (C): CB 37.646 37.646 25.247 12.399 RESID 18 (C): H 7.644 7.644 7.727 -0.083 RESID 19 (R): N 120.422 120.422 119.913 0.509 RESID 19 (R): HA 3.475 3.475 4.120 -0.645 RESID 19 (R): CA 60.552 60.552 59.454 1.098 RESID 19 (R): CB 29.801 29.801 30.321 -0.520 RESID 19 (R): H 9.072 9.072 8.379 0.693 RESID 20 (N): N 117.466 117.466 116.913 0.553 RESID 20 (N): HA 4.212 4.212 4.583 -0.371 RESID 20 (N): CA 55.611 55.611 55.346 0.265 RESID 20 (N): CB 37.255 37.255 38.197 -0.942 RESID 20 (N): H 8.411 8.411 7.905 0.506 RESID 21 (H): N 120.420 120.420 118.346 2.074 RESID 21 (H): HA 4.174 4.174 4.681 -0.507 RESID 21 (H): CA 59.154 59.154 59.183 -0.029 RESID 21 (H): CB 31.588 31.588 30.575 1.014 RESID 21 (H): H 7.827 7.827 7.644 0.183 RESID 22 (C): N 117.510 117.510 117.416 0.094 RESID 22 (C): HA 3.159 3.159 4.290 -1.131 RESID 22 (C): CA 58.221 58.221 61.429 -3.208 RESID 22 (C): CB 37.178 37.178 26.419 10.759 RESID 22 (C): H 8.500 8.500 7.875 0.625 RESID 23 (R): N 116.564 116.564 119.234 -2.670 RESID 23 (R): HA 4.653 4.653 4.659 -0.006 RESID 23 (R): CA 57.028 57.028 56.431 0.597 RESID 23 (R): CB 30.655 30.655 30.356 0.299 RESID 23 (R): H 7.985 7.985 8.057 -0.072 RESID 24 (S): N 116.727 116.727 112.900 3.827 RESID 24 (S): HA 4.552 4.552 4.711 -0.159 RESID 24 (S): CA 57.592 57.592 56.077 1.515 RESID 24 (S): CB 65.284 65.284 66.925 -1.641 RESID 24 (S): H 7.435 7.435 7.370 0.065 RESID 25 (C): N 121.909 121.909 120.917 0.992 RESID 25 (C): HA 4.636 4.636 4.781 -0.145 RESID 25 (C): CA 56.614 56.614 58.613 -1.999 RESID 25 (C): CB 39.273 39.273 26.109 13.164 RESID 25 (C): H 9.000 9.000 8.906 0.094 RESID 26 (H): N 126.609 126.609 120.328 6.281 RESID 26 (H): HA 4.952 4.952 5.249 -0.297 RESID 26 (H): CA 54.722 54.722 54.401 0.321 RESID 26 (H): CB 32.100 32.100 31.785 0.315 RESID 26 (H): H 9.255 9.255 8.844 0.411 RESID 27 (R): N 122.033 122.033 120.909 1.124 RESID 27 (R): HA 4.022 4.022 4.382 -0.360 RESID 27 (R): CA 57.477 57.477 55.222 2.255 RESID 27 (R): CB 29.880 29.880 30.979 -1.099 RESID 27 (R): H 8.314 8.314 8.269 0.045 RESID 28 (G): N 119.213 119.213 112.869 6.344 RESID 28 (G): CA 43.972 43.972 44.469 -0.497 RESID 28 (G): H 8.495 8.495 7.879 0.616 RESID 29 (D): N 121.258 121.258 119.047 2.211 RESID 29 (D): HA 4.264 4.264 4.657 -0.393 RESID 29 (D): CA 57.446 57.446 55.435 2.011 RESID 29 (D): CB 40.438 40.438 41.596 -1.158 RESID 29 (D): H 8.646 8.646 8.528 0.118 RESID 30 (V): N 112.703 112.703 117.791 -5.088 RESID 30 (V): HA 4.223 4.223 4.228 -0.005 RESID 30 (V): CA 61.407 61.407 62.083 -0.676 RESID 30 (V): CB 32.905 32.905 33.196 -0.291 RESID 30 (V): H 8.026 8.026 7.544 0.482 RESID 31 (G): N 109.481 109.481 107.811 1.670 RESID 31 (G): CA 44.366 44.366 44.862 -0.496 RESID 31 (G): H 7.511 7.511 7.600 -0.089 RESID 32 (C): N 121.673 121.673 119.827 1.846 RESID 32 (C): HA 4.946 4.946 5.084 -0.138 RESID 32 (C): CA 54.181 54.181 58.221 -4.040 RESID 32 (C): CB 41.296 41.296 26.587 14.709 RESID 32 (C): H 8.554 8.554 8.479 0.075 RESID 33 (V): N 119.401 119.401 117.179 2.222 RESID 33 (V): HA 4.795 4.795 5.018 -0.223 RESID 33 (V): CA 59.311 59.311 59.576 -0.265 RESID 33 (V): CB 36.480 36.480 35.623 0.857 RESID 33 (V): H 9.025 9.025 9.005 0.020 RESID 34 (R): N 120.394 120.394 115.849 4.545 RESID 34 (R): HA 4.699 4.699 5.002 -0.303 RESID 34 (R): CA 55.192 55.192 54.101 1.091 RESID 34 (R): CB 33.138 33.138 33.434 -0.296 RESID 34 (R): H 8.350 8.350 8.643 -0.293 RESID 35 (C): N 118.098 118.098 119.345 -1.247 RESID 35 (C): HA 6.051 6.051 5.528 0.523 RESID 35 (C): CA 55.277 55.277 57.612 -2.335 RESID 35 (C): CB 44.553 44.553 31.604 12.950 RESID 35 (C): H 8.567 8.567 8.996 -0.429 RESID 36 (S): N 114.009 114.009 116.103 -2.094 RESID 36 (S): HA 4.326 4.326 4.509 -0.183 RESID 36 (S): CA 60.945 60.945 59.573 1.372 RESID 36 (S): CB 64.743 64.743 64.020 0.723 RESID 36 (S): H 7.669 7.669 8.369 -0.700 RESID 37 (N): N 117.050 117.050 116.260 0.790 RESID 37 (N): HA 4.408 4.408 4.896 -0.488 RESID 37 (N): CA 52.086 52.086 52.530 -0.444 RESID 37 (N): CB 41.374 41.374 40.578 0.796 RESID 37 (N): H 7.755 7.755 7.448 0.307 RESID 38 (A): N 123.735 123.735 120.537 3.198 RESID 38 (A): HA 5.162 5.162 4.994 0.168 RESID 38 (A): CA 52.134 52.134 51.599 0.535 RESID 38 (A): CB 19.193 19.193 22.212 -3.019 RESID 38 (A): H 9.323 9.323 8.324 0.999 RESID 39 (Q): N 116.531 116.531 116.399 0.132 RESID 39 (Q): HA 4.313 4.313 4.712 -0.399 RESID 39 (Q): CA 54.749 54.749 54.477 0.272 RESID 39 (Q): CB 33.817 33.817 32.196 1.621 RESID 39 (Q): H 8.746 8.746 8.758 -0.012 RESID 40 (C): N 122.074 122.074 120.661 1.413 RESID 40 (C): HA 5.549 5.549 5.418 0.131 RESID 40 (C): CA 54.413 54.413 57.787 -3.374 RESID 40 (C): CB 40.902 40.902 28.084 12.819 RESID 40 (C): H 8.536 8.536 8.726 -0.190 RESID 41 (T): N 117.753 117.753 116.407 1.346 RESID 41 (T): HA 4.641 4.641 4.604 0.037 RESID 41 (T): CA 60.550 60.550 60.181 0.369 RESID 41 (T): CB 71.033 71.033 71.856 -0.823 RESID 41 (T): H 9.779 9.779 8.931 0.848 RESID 42 (G): N 105.809 105.809 108.943 -3.134 RESID 42 (G): CA 44.015 44.015 44.745 -0.730 RESID 42 (G): H 8.247 8.247 8.337 -0.090 RESID 43 (F): N 123.293 123.293 121.569 1.724 RESID 43 (F): HA 4.298 4.298 4.413 -0.115 RESID 43 (F): CA 60.196 60.196 57.450 2.746 RESID 43 (F): CB 38.650 38.650 39.540 -0.890 RESID 43 (F): H 8.707 8.707 8.582 0.125 RESID 44 (L): N 120.771 120.771 125.448 -4.677 RESID 44 (L): HA 3.848 3.848 3.625 0.223 RESID 44 (L): CB 40.386 40.386 41.195 -0.809 RESID 44 (L): H 8.645 8.645 8.035 0.610 RESID 45 (G): N 107.545 107.545 105.061 2.484 RESID 45 (G): CA 47.311 47.311 46.015 1.296 RESID 45 (G): H 7.831 7.831 7.744 0.087 RESID 46 (T): N 104.485 104.485 111.310 -6.825 RESID 46 (T): HA 3.901 3.901 4.138 -0.237 RESID 46 (T): CA 62.180 62.180 63.395 -1.216 RESID 46 (T): CB 70.021 70.021 68.872 1.149 RESID 46 (T): H 6.823 6.823 8.027 -1.204 RESID 47 (T): N 123.300 123.300 118.191 5.109 RESID 47 (T): HA 4.371 4.371 5.137 -0.766 RESID 47 (T): CA 62.843 62.843 61.607 1.236 RESID 47 (T): CB 70.176 70.176 72.556 -2.380 RESID 47 (T): H 8.763 8.763 7.703 1.060 RESID 48 (C): N 128.024 128.024 124.568 3.456 RESID 48 (C): HA 4.973 4.973 4.992 -0.019 RESID 48 (C): CA 55.984 55.984 57.090 -1.105 RESID 48 (C): CB 36.282 36.282 28.786 7.496 RESID 48 (C): H 9.276 9.276 8.454 0.822 RESID 49 (T): N 131.810 131.810 120.527 11.283 RESID 49 (T): HA 4.364 4.364 4.702 -0.338 RESID 49 (T): CA 61.871 61.871 61.574 0.297 RESID 49 (T): CB 69.789 69.789 72.712 -2.923 RESID 49 (T): H 9.194 9.194 8.878 0.316 RESID 50 (C): N 123.835 123.835 121.310 2.525 RESID 50 (C): HA 5.035 5.035 5.108 -0.073 RESID 50 (C): CA 51.880 51.880 58.141 -6.261 RESID 50 (C): CB 34.934 34.934 30.088 4.846 RESID 50 (C): H 8.879 8.879 8.620 0.259 RESID 51 (I): N 123.986 123.986 122.299 1.687 RESID 51 (I): HA 4.143 4.143 4.369 -0.226 RESID 51 (I): CA 59.619 59.619 59.135 0.485 RESID 51 (I): CB 39.380 39.380 40.074 -0.694 RESID 51 (I): H 8.098 8.098 8.834 -0.736 RESID 52 (N): N 126.122 126.122 125.466 0.656 RESID 52 (N): HA 4.716 4.716 4.860 -0.144 RESID 52 (N): CA 52.891 52.891 51.675 1.216 RESID 52 (N): CB 37.913 37.913 37.909 0.004 RESID 52 (N): H 8.323 8.323 8.648 -0.325 RESID 53 (P): HA 4.307 4.307 4.532 -0.225 RESID 53 (P): CA 63.033 63.033 62.482 0.551 RESID 53 (P): CB 35.860 35.860 32.729 3.131 RESID 54 (C): N 123.090 123.090 117.790 5.300 RESID 54 (C): HA 5.736 5.736 5.119 0.617 RESID 54 (C): CA 54.150 54.150 56.839 -2.689 RESID 54 (C): CB 46.154 46.154 26.923 19.231 RESID 54 (C): H 8.865 8.865 8.478 0.387 RESID 55 (P): HA 4.286 4.286 4.442 -0.156 RESID 55 (P): CA 62.258 62.258 62.773 -0.515 RESID 55 (P): CB 32.450 32.450 32.345 0.105 RESID 56 (R): N 117.289 117.289 118.628 -1.339 RESID 56 (R): HA 4.485 4.485 4.438 0.047 RESID 56 (R): CA 56.121 56.121 56.817 -0.696 RESID 56 (R): CB 30.539 30.539 31.178 -0.639 RESID 56 (R): H 7.902 7.902 8.418 -0.516 N HA C CA CB H RESID 4 (P): ----- -0.115 ----- 0.925 0.569 ----- RESID 5 (T): 2.280 0.160 ----- -0.117 0.336 0.167 RESID 6 (R): -3.549 -0.048 ----- -0.191 0.126 -0.937 RESID 7 (R): 1.487 0.172 ----- -1.769 0.631 -0.086 RESID 8 (G): 2.229 ----- ----- 1.508 ----- 1.151 RESID 9 (L): -1.189 -0.174 ----- 1.248 1.067 0.293 RESID 10 (C): 0.539 -0.566 ----- 2.380 16.978 1.233 RESID 11 (V): -2.537 -0.232 ----- -0.455 0.173 -0.730 RESID 12 (T): -2.213 -0.298 ----- 0.391 0.368 0.282 RESID 13 (S): -3.482 0.100 ----- 0.460 0.986 -0.810 RESID 14 (G): 0.480 ----- ----- -0.126 ----- 0.936 RESID 15 (L): 0.677 -0.267 ----- 0.822 -0.580 -0.107 RESID 16 (T): 1.962 -0.340 ----- 0.912 -0.255 0.283 RESID 17 (A): -0.886 -0.293 ----- 0.189 0.849 -0.031 RESID 18 (C): -0.128 0.023 ----- -2.476 12.399 -0.083 RESID 19 (R): 0.509 -0.645 ----- 1.098 -0.520 0.693 RESID 20 (N): 0.553 -0.371 ----- 0.265 -0.942 0.506 RESID 21 (H): 2.074 -0.507 ----- -0.029 1.014 0.183 RESID 22 (C): 0.094 -1.131 ----- -3.208 10.759 0.625 RESID 23 (R): -2.670 -0.006 ----- 0.597 0.299 -0.072 RESID 24 (S): 3.827 -0.159 ----- 1.515 -1.641 0.065 RESID 25 (C): 0.992 -0.145 ----- -1.999 13.164 0.094 RESID 26 (H): 6.281 -0.297 ----- 0.321 0.315 0.411 RESID 27 (R): 1.124 -0.360 ----- 2.255 -1.099 0.045 RESID 28 (G): 6.344 ----- ----- -0.497 ----- 0.616 RESID 29 (D): 2.211 -0.393 ----- 2.011 -1.158 0.118 RESID 30 (V): -5.088 -0.005 ----- -0.676 -0.291 0.482 RESID 31 (G): 1.670 ----- ----- -0.496 ----- -0.089 RESID 32 (C): 1.846 -0.138 ----- -4.040 14.709 0.075 RESID 33 (V): 2.222 -0.223 ----- -0.265 0.857 0.020 RESID 34 (R): 4.545 -0.303 ----- 1.091 -0.296 -0.293 RESID 35 (C): -1.247 0.523 ----- -2.335 12.950 -0.429 RESID 36 (S): -2.094 -0.183 ----- 1.372 0.723 -0.700 RESID 37 (N): 0.790 -0.488 ----- -0.444 0.796 0.307 RESID 38 (A): 3.198 0.168 ----- 0.535 -3.019 0.999 RESID 39 (Q): 0.132 -0.399 ----- 0.272 1.621 -0.012 RESID 40 (C): 1.413 0.131 ----- -3.374 12.819 -0.190 RESID 41 (T): 1.346 0.037 ----- 0.369 -0.823 0.848 RESID 42 (G): -3.134 ----- ----- -0.730 ----- -0.090 RESID 43 (F): 1.724 -0.115 ----- 2.746 -0.890 0.125 RESID 44 (L): -4.677 0.223 ----- ----- -0.809 0.610 RESID 45 (G): 2.484 ----- ----- 1.296 ----- 0.087 RESID 46 (T): -6.825 -0.237 ----- -1.216 1.149 -1.204 RESID 47 (T): 5.109 -0.766 ----- 1.236 -2.380 1.060 RESID 48 (C): 3.456 -0.019 ----- -1.105 7.496 0.822 RESID 49 (T): 11.283 -0.338 ----- 0.297 -2.923 0.316 RESID 50 (C): 2.525 -0.073 ----- -6.261 4.846 0.259 RESID 51 (I): 1.687 -0.226 ----- 0.485 -0.694 -0.736 RESID 52 (N): 0.656 -0.144 ----- 1.216 0.004 -0.325 RESID 53 (P): ----- -0.225 ----- 0.551 3.131 ----- RESID 54 (C): 5.300 0.617 ----- -2.689 19.231 0.387 RESID 55 (P): ----- -0.156 ----- -0.515 0.105 ----- RESID 56 (R): -1.339 0.047 ----- -0.696 -0.639 -0.516 DATA CS_STAT_INFO N RMS: 3.255 ppm Count: 51 Average Difference: -0.881 +/- 3.165 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 59 Average Difference: 0.137 +/- 0.346 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: 1.727 ppm Count: 53 Average Difference: 0.191 +/- 1.733 ppm DATA CS_STAT_INFO CB RMS: 6.735 ppm Count: 48 Average Difference: -2.945 +/- 6.121 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 51 Average Difference: -0.132 +/- 0.542 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 116.656 0.905 RESID 3 (C): HA 4.820 4.820 5.126 -0.306 RESID 3 (C): CA 52.700 52.700 55.225 -2.525 RESID 3 (C): CB 46.651 46.651 26.955 19.696 RESID 3 (C): H 7.950 7.950 7.895 0.055 RESID 4 (P): HA 4.505 4.505 4.785 -0.280 RESID 4 (P): CA 63.730 63.730 62.994 0.736 RESID 4 (P): CB 33.299 33.299 32.605 0.695 RESID 5 (T): N 118.207 118.207 115.352 2.855 RESID 5 (T): HA 4.814 4.814 4.652 0.162 RESID 5 (T): CA 61.618 61.618 61.624 -0.006 RESID 5 (T): CB 70.257 70.257 70.123 0.134 RESID 5 (T): H 8.529 8.529 8.337 0.192 RESID 6 (R): N 123.211 123.211 124.780 -1.569 RESID 6 (R): HA 4.528 4.528 4.709 -0.181 RESID 6 (R): CA 54.931 54.931 55.089 -0.158 RESID 6 (R): CB 32.752 32.752 32.896 -0.144 RESID 6 (R): H 7.693 7.693 8.763 -1.070 RESID 7 (R): N 121.558 121.558 121.684 -0.126 RESID 7 (R): HA 4.666 4.666 4.553 0.113 RESID 7 (R): CA 54.415 54.415 54.570 -0.155 RESID 7 (R): CB 32.673 32.673 32.905 -0.232 RESID 7 (R): H 8.450 8.450 8.158 0.292 RESID 8 (G): N 111.006 111.006 108.403 2.603 RESID 8 (G): CA 46.653 46.653 45.869 0.784 RESID 8 (G): H 9.382 9.382 8.702 0.680 RESID 9 (L): N 119.202 119.202 118.457 0.745 RESID 9 (L): HA 3.890 3.890 4.040 -0.150 RESID 9 (L): CA 57.754 57.754 56.621 1.133 RESID 9 (L): CB 42.770 42.770 41.574 1.196 RESID 9 (L): H 8.215 8.215 8.012 0.203 RESID 10 (C): N 115.050 115.050 115.194 -0.144 RESID 10 (C): HA 3.890 3.890 4.412 -0.522 RESID 10 (C): CA 61.378 61.378 59.561 1.817 RESID 10 (C): CB 42.589 42.589 24.469 18.120 RESID 10 (C): H 9.282 9.282 8.379 0.903 RESID 11 (V): N 117.792 117.792 121.383 -3.591 RESID 11 (V): HA 3.771 3.771 4.184 -0.413 RESID 11 (V): CA 64.508 64.508 64.356 0.152 RESID 11 (V): CB 32.598 32.598 32.743 -0.145 RESID 11 (V): H 7.315 7.315 8.134 -0.819 RESID 12 (T): N 109.816 109.816 111.227 -1.411 RESID 12 (T): HA 4.044 4.044 4.462 -0.418 RESID 12 (T): CA 63.575 63.575 63.786 -0.211 RESID 12 (T): CB 69.400 69.400 69.662 -0.262 RESID 12 (T): H 8.214 8.214 7.798 0.416 RESID 13 (S): N 114.455 114.455 115.654 -1.199 RESID 13 (S): HA 4.607 4.607 4.637 -0.030 RESID 13 (S): CA 59.460 59.460 58.374 1.085 RESID 13 (S): CB 64.586 64.586 65.467 -0.881 RESID 13 (S): H 7.511 7.511 7.700 -0.189 RESID 14 (G): N 109.125 109.125 109.747 -0.622 RESID 14 (G): CA 44.324 44.324 44.562 -0.238 RESID 14 (G): H 8.376 8.376 7.827 0.549 RESID 15 (L): N 120.782 120.782 121.121 -0.339 RESID 15 (L): HA 3.936 3.936 4.197 -0.261 RESID 15 (L): CA 57.986 57.986 57.134 0.852 RESID 15 (L): CB 41.526 41.526 42.113 -0.587 RESID 15 (L): H 8.469 8.469 8.715 -0.246 RESID 16 (T): N 115.887 115.887 114.316 1.571 RESID 16 (T): HA 3.602 3.602 3.944 -0.342 RESID 16 (T): CA 67.196 67.196 66.462 0.734 RESID 16 (T): CB 68.003 68.003 68.300 -0.297 RESID 16 (T): H 8.487 8.487 8.282 0.205 RESID 17 (A): N 122.643 122.643 123.377 -0.734 RESID 17 (A): HA 4.014 4.014 4.353 -0.339 RESID 17 (A): CA 54.841 54.841 54.553 0.288 RESID 17 (A): CB 18.931 18.931 18.097 0.834 RESID 17 (A): H 7.609 7.609 7.737 -0.128 RESID 18 (C): N 118.252 118.252 118.641 -0.389 RESID 18 (C): HA 4.253 4.253 4.240 0.013 RESID 18 (C): CA 58.453 58.453 60.988 -2.535 RESID 18 (C): CB 37.646 37.646 25.241 12.405 RESID 18 (C): H 7.644 7.644 7.746 -0.102 RESID 19 (R): N 120.422 120.422 120.396 0.026 RESID 19 (R): HA 3.475 3.475 4.080 -0.605 RESID 19 (R): CA 60.552 60.552 59.686 0.866 RESID 19 (R): CB 29.801 29.801 30.346 -0.545 RESID 19 (R): H 9.072 9.072 8.445 0.627 RESID 20 (N): N 117.466 117.466 116.857 0.609 RESID 20 (N): HA 4.212 4.212 4.564 -0.352 RESID 20 (N): CA 55.611 55.611 55.650 -0.039 RESID 20 (N): CB 37.255 37.255 38.156 -0.901 RESID 20 (N): H 8.411 8.411 7.978 0.433 RESID 21 (H): N 120.420 120.420 120.236 0.184 RESID 21 (H): HA 4.174 4.174 4.520 -0.346 RESID 21 (H): CA 59.154 59.154 60.093 -0.938 RESID 21 (H): CB 31.588 31.588 30.029 1.559 RESID 21 (H): H 7.827 7.827 7.925 -0.098 RESID 22 (C): N 117.510 117.510 117.935 -0.425 RESID 22 (C): HA 3.159 3.159 4.342 -1.183 RESID 22 (C): CA 58.221 58.221 61.900 -3.679 RESID 22 (C): CB 37.178 37.178 26.360 10.818 RESID 22 (C): H 8.500 8.500 7.918 0.582 RESID 23 (R): N 116.564 116.564 116.726 -0.162 RESID 23 (R): HA 4.653 4.653 4.673 -0.020 RESID 23 (R): CA 57.028 57.028 56.707 0.321 RESID 23 (R): CB 30.655 30.655 30.704 -0.049 RESID 23 (R): H 7.985 7.985 7.898 0.087 RESID 24 (S): N 116.727 116.727 113.082 3.645 RESID 24 (S): HA 4.552 4.552 4.593 -0.041 RESID 24 (S): CA 57.592 57.592 57.170 0.422 RESID 24 (S): CB 65.284 65.284 66.769 -1.485 RESID 24 (S): H 7.435 7.435 7.323 0.112 RESID 25 (C): N 121.909 121.909 120.396 1.513 RESID 25 (C): HA 4.636 4.636 4.704 -0.068 RESID 25 (C): CA 56.614 56.614 58.687 -2.073 RESID 25 (C): CB 39.273 39.273 26.066 13.207 RESID 25 (C): H 9.000 9.000 8.829 0.171 RESID 26 (H): N 126.609 126.609 120.494 6.115 RESID 26 (H): HA 4.952 4.952 5.177 -0.225 RESID 26 (H): CA 54.722 54.722 54.386 0.336 RESID 26 (H): CB 32.100 32.100 31.739 0.361 RESID 26 (H): H 9.255 9.255 8.790 0.465 RESID 27 (R): N 122.033 122.033 121.612 0.421 RESID 27 (R): HA 4.022 4.022 4.271 -0.249 RESID 27 (R): CA 57.477 57.477 55.900 1.577 RESID 27 (R): CB 29.880 29.880 30.678 -0.798 RESID 27 (R): H 8.314 8.314 8.180 0.134 RESID 28 (G): N 119.213 119.213 113.946 5.267 RESID 28 (G): CA 43.972 43.972 44.633 -0.661 RESID 28 (G): H 8.495 8.495 8.594 -0.099 RESID 29 (D): N 121.258 121.258 117.827 3.431 RESID 29 (D): HA 4.264 4.264 4.694 -0.430 RESID 29 (D): CA 57.446 57.446 54.806 2.640 RESID 29 (D): CB 40.438 40.438 41.483 -1.044 RESID 29 (D): H 8.646 8.646 8.453 0.193 RESID 30 (V): N 112.703 112.703 116.320 -3.617 RESID 30 (V): HA 4.223 4.223 4.509 -0.286 RESID 30 (V): CA 61.407 61.407 62.160 -0.753 RESID 30 (V): CB 32.905 32.905 33.266 -0.361 RESID 30 (V): H 8.026 8.026 7.958 0.068 RESID 31 (G): N 109.481 109.481 108.546 0.935 RESID 31 (G): CA 44.366 44.366 45.182 -0.816 RESID 31 (G): H 7.511 7.511 7.683 -0.172 RESID 32 (C): N 121.673 121.673 119.714 1.959 RESID 32 (C): HA 4.946 4.946 5.332 -0.386 RESID 32 (C): CA 54.181 54.181 58.173 -3.992 RESID 32 (C): CB 41.296 41.296 29.461 11.835 RESID 32 (C): H 8.554 8.554 8.217 0.337 RESID 33 (V): N 119.401 119.401 118.527 0.874 RESID 33 (V): HA 4.795 4.795 4.946 -0.151 RESID 33 (V): CA 59.311 59.311 60.079 -0.768 RESID 33 (V): CB 36.480 36.480 35.780 0.700 RESID 33 (V): H 9.025 9.025 8.929 0.096 RESID 34 (R): N 120.394 120.394 115.745 4.649 RESID 34 (R): HA 4.699 4.699 4.756 -0.057 RESID 34 (R): CA 55.192 55.192 54.094 1.097 RESID 34 (R): CB 33.138 33.138 33.477 -0.339 RESID 34 (R): H 8.350 8.350 8.700 -0.350 RESID 35 (C): N 118.098 118.098 118.142 -0.044 RESID 35 (C): HA 6.051 6.051 5.408 0.643 RESID 35 (C): CA 55.277 55.277 57.279 -2.002 RESID 35 (C): CB 44.553 44.553 32.093 12.460 RESID 35 (C): H 8.567 8.567 9.067 -0.500 RESID 36 (S): N 114.009 114.009 115.640 -1.631 RESID 36 (S): HA 4.326 4.326 4.654 -0.328 RESID 36 (S): CA 60.945 60.945 60.514 0.431 RESID 36 (S): CB 64.743 64.743 64.773 -0.030 RESID 36 (S): H 7.669 7.669 8.486 -0.817 RESID 37 (N): N 117.050 117.050 116.379 0.671 RESID 37 (N): HA 4.408 4.408 4.804 -0.396 RESID 37 (N): CA 52.086 52.086 52.592 -0.506 RESID 37 (N): CB 41.374 41.374 40.634 0.740 RESID 37 (N): H 7.755 7.755 7.461 0.294 RESID 38 (A): N 123.735 123.735 120.296 3.439 RESID 38 (A): HA 5.162 5.162 4.949 0.213 RESID 38 (A): CA 52.134 52.134 51.505 0.629 RESID 38 (A): CB 19.193 19.193 22.027 -2.834 RESID 38 (A): H 9.323 9.323 8.307 1.016 RESID 39 (Q): N 116.531 116.531 117.390 -0.859 RESID 39 (Q): HA 4.313 4.313 4.721 -0.408 RESID 39 (Q): CA 54.749 54.749 54.208 0.541 RESID 39 (Q): CB 33.817 33.817 32.037 1.780 RESID 39 (Q): H 8.746 8.746 9.004 -0.258 RESID 40 (C): N 122.074 122.074 120.157 1.917 RESID 40 (C): HA 5.549 5.549 5.549 0.000 RESID 40 (C): CA 54.413 54.413 57.596 -3.183 RESID 40 (C): CB 40.902 40.902 28.759 12.143 RESID 40 (C): H 8.536 8.536 8.682 -0.146 RESID 41 (T): N 117.753 117.753 115.228 2.525 RESID 41 (T): HA 4.641 4.641 4.594 0.047 RESID 41 (T): CA 60.550 60.550 60.106 0.444 RESID 41 (T): CB 71.033 71.033 71.062 -0.030 RESID 41 (T): H 9.779 9.779 8.953 0.826 RESID 42 (G): N 105.809 105.809 108.040 -2.231 RESID 42 (G): CA 44.015 44.015 44.915 -0.900 RESID 42 (G): H 8.247 8.247 8.157 0.090 RESID 43 (F): N 123.293 123.293 121.031 2.262 RESID 43 (F): HA 4.298 4.298 4.508 -0.210 RESID 43 (F): CA 60.196 60.196 59.821 0.375 RESID 43 (F): CB 38.650 38.650 39.581 -0.931 RESID 43 (F): H 8.707 8.707 8.980 -0.273 RESID 44 (L): N 120.771 120.771 118.471 2.300 RESID 44 (L): HA 3.848 3.848 4.348 -0.500 RESID 44 (L): CB 40.386 40.386 43.179 -2.793 RESID 44 (L): H 8.645 8.645 7.638 1.007 RESID 45 (G): N 107.545 107.545 107.774 -0.229 RESID 45 (G): CA 47.311 47.311 45.885 1.426 RESID 45 (G): H 7.831 7.831 7.485 0.346 RESID 46 (T): N 104.485 104.485 109.270 -4.785 RESID 46 (T): HA 3.901 3.901 4.171 -0.270 RESID 46 (T): CA 62.180 62.180 62.970 -0.790 RESID 46 (T): CB 70.021 70.021 69.385 0.636 RESID 46 (T): H 6.823 6.823 7.770 -0.947 RESID 47 (T): N 123.300 123.300 118.198 5.102 RESID 47 (T): HA 4.371 4.371 4.622 -0.251 RESID 47 (T): CA 62.843 62.843 61.808 1.035 RESID 47 (T): CB 70.176 70.176 72.154 -1.978 RESID 47 (T): H 8.763 8.763 7.937 0.826 RESID 48 (C): N 128.024 128.024 125.051 2.973 RESID 48 (C): HA 4.973 4.973 4.988 -0.015 RESID 48 (C): CA 55.984 55.984 57.327 -1.343 RESID 48 (C): CB 36.282 36.282 29.172 7.110 RESID 48 (C): H 9.276 9.276 8.949 0.327 RESID 49 (T): N 131.810 131.810 121.543 10.267 RESID 49 (T): HA 4.364 4.364 4.735 -0.371 RESID 49 (T): CA 61.871 61.871 62.045 -0.174 RESID 49 (T): CB 69.789 69.789 72.933 -3.143 RESID 49 (T): H 9.194 9.194 8.921 0.273 RESID 50 (C): N 123.835 123.835 121.445 2.390 RESID 50 (C): HA 5.035 5.035 5.112 -0.077 RESID 50 (C): CA 51.880 51.880 58.188 -6.308 RESID 50 (C): CB 34.934 34.934 29.987 4.947 RESID 50 (C): H 8.879 8.879 8.612 0.267 RESID 51 (I): N 123.986 123.986 122.647 1.339 RESID 51 (I): HA 4.143 4.143 4.430 -0.287 RESID 51 (I): CA 59.619 59.619 59.004 0.615 RESID 51 (I): CB 39.380 39.380 40.111 -0.731 RESID 51 (I): H 8.098 8.098 8.895 -0.797 RESID 52 (N): N 126.122 126.122 124.095 2.027 RESID 52 (N): HA 4.716 4.716 4.822 -0.106 RESID 52 (N): CA 52.891 52.891 51.823 1.068 RESID 52 (N): CB 37.913 37.913 38.103 -0.190 RESID 52 (N): H 8.323 8.323 8.636 -0.313 RESID 53 (P): HA 4.307 4.307 4.593 -0.286 RESID 53 (P): CA 63.033 63.033 62.512 0.521 RESID 53 (P): CB 35.860 35.860 32.883 2.977 RESID 54 (C): N 123.090 123.090 117.770 5.320 RESID 54 (C): HA 5.736 5.736 5.105 0.631 RESID 54 (C): CA 54.150 54.150 56.830 -2.680 RESID 54 (C): CB 46.154 46.154 26.843 19.311 RESID 54 (C): H 8.865 8.865 8.465 0.400 RESID 55 (P): HA 4.286 4.286 4.462 -0.176 RESID 55 (P): CA 62.258 62.258 62.693 -0.435 RESID 55 (P): CB 32.450 32.450 32.358 0.092 RESID 56 (R): N 117.289 117.289 118.034 -0.745 RESID 56 (R): HA 4.485 4.485 4.510 -0.025 RESID 56 (R): CA 56.121 56.121 56.849 -0.728 RESID 56 (R): CB 30.539 30.539 31.190 -0.651 RESID 56 (R): H 7.902 7.902 8.427 -0.525 N HA C CA CB H RESID 4 (P): ----- -0.280 ----- 0.736 0.695 ----- RESID 5 (T): 2.855 0.162 ----- -0.006 0.134 0.192 RESID 6 (R): -1.569 -0.181 ----- -0.158 -0.144 -1.070 RESID 7 (R): -0.126 0.113 ----- -0.155 -0.232 0.292 RESID 8 (G): 2.603 ----- ----- 0.784 ----- 0.680 RESID 9 (L): 0.745 -0.150 ----- 1.133 1.196 0.203 RESID 10 (C): -0.144 -0.522 ----- 1.817 18.120 0.903 RESID 11 (V): -3.591 -0.413 ----- 0.152 -0.145 -0.819 RESID 12 (T): -1.411 -0.418 ----- -0.211 -0.262 0.416 RESID 13 (S): -1.199 -0.030 ----- 1.085 -0.881 -0.189 RESID 14 (G): -0.622 ----- ----- -0.238 ----- 0.549 RESID 15 (L): -0.339 -0.261 ----- 0.852 -0.587 -0.246 RESID 16 (T): 1.571 -0.342 ----- 0.734 -0.297 0.205 RESID 17 (A): -0.734 -0.339 ----- 0.288 0.834 -0.128 RESID 18 (C): -0.389 0.013 ----- -2.535 12.405 -0.102 RESID 19 (R): 0.026 -0.605 ----- 0.866 -0.545 0.627 RESID 20 (N): 0.609 -0.352 ----- -0.039 -0.901 0.433 RESID 21 (H): 0.184 -0.346 ----- -0.938 1.559 -0.098 RESID 22 (C): -0.425 -1.183 ----- -3.679 10.818 0.582 RESID 23 (R): -0.162 -0.020 ----- 0.321 -0.049 0.087 RESID 24 (S): 3.645 -0.041 ----- 0.422 -1.485 0.112 RESID 25 (C): 1.513 -0.068 ----- -2.073 13.207 0.171 RESID 26 (H): 6.115 -0.225 ----- 0.336 0.361 0.465 RESID 27 (R): 0.421 -0.249 ----- 1.577 -0.798 0.134 RESID 28 (G): 5.267 ----- ----- -0.661 ----- -0.099 RESID 29 (D): 3.431 -0.430 ----- 2.640 -1.044 0.193 RESID 30 (V): -3.617 -0.286 ----- -0.753 -0.361 0.068 RESID 31 (G): 0.935 ----- ----- -0.816 ----- -0.172 RESID 32 (C): 1.959 -0.386 ----- -3.992 11.835 0.337 RESID 33 (V): 0.874 -0.151 ----- -0.768 0.700 0.096 RESID 34 (R): 4.649 -0.057 ----- 1.097 -0.339 -0.350 RESID 35 (C): -0.044 0.643 ----- -2.002 12.460 -0.500 RESID 36 (S): -1.631 -0.328 ----- 0.431 -0.030 -0.817 RESID 37 (N): 0.671 -0.396 ----- -0.506 0.740 0.294 RESID 38 (A): 3.439 0.213 ----- 0.629 -2.834 1.016 RESID 39 (Q): -0.859 -0.408 ----- 0.541 1.780 -0.258 RESID 40 (C): 1.917 0.000 ----- -3.183 12.143 -0.146 RESID 41 (T): 2.525 0.047 ----- 0.444 -0.030 0.826 RESID 42 (G): -2.231 ----- ----- -0.900 ----- 0.090 RESID 43 (F): 2.262 -0.210 ----- 0.375 -0.931 -0.273 RESID 44 (L): 2.300 -0.500 ----- ----- -2.793 1.007 RESID 45 (G): -0.229 ----- ----- 1.426 ----- 0.346 RESID 46 (T): -4.785 -0.270 ----- -0.790 0.636 -0.947 RESID 47 (T): 5.102 -0.251 ----- 1.035 -1.978 0.826 RESID 48 (C): 2.973 -0.015 ----- -1.343 7.110 0.327 RESID 49 (T): 10.267 -0.371 ----- -0.174 -3.143 0.273 RESID 50 (C): 2.390 -0.077 ----- -6.308 4.947 0.267 RESID 51 (I): 1.339 -0.287 ----- 0.615 -0.731 -0.797 RESID 52 (N): 2.027 -0.106 ----- 1.068 -0.190 -0.313 RESID 53 (P): ----- -0.286 ----- 0.521 2.977 ----- RESID 54 (C): 5.320 0.631 ----- -2.680 19.311 0.400 RESID 55 (P): ----- -0.176 ----- -0.435 0.092 ----- RESID 56 (R): -0.745 -0.025 ----- -0.728 -0.651 -0.525 DATA CS_STAT_INFO N RMS: 2.860 ppm Count: 51 Average Difference: -1.098 +/- 2.667 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 59 Average Difference: 0.158 +/- 0.337 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: 1.634 ppm Count: 53 Average Difference: 0.315 +/- 1.618 ppm DATA CS_STAT_INFO CB RMS: 6.629 ppm Count: 48 Average Difference: -2.758 +/- 6.092 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 51 Average Difference: -0.091 +/- 0.491 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 116.324 1.237 RESID 3 (C): HA 4.820 4.820 5.321 -0.501 RESID 3 (C): CA 52.700 52.700 55.076 -2.376 RESID 3 (C): CB 46.651 46.651 26.723 19.928 RESID 3 (C): H 7.950 7.950 7.997 -0.047 RESID 4 (P): HA 4.505 4.505 4.631 -0.126 RESID 4 (P): CA 63.730 63.730 62.792 0.938 RESID 4 (P): CB 33.299 33.299 33.370 -0.071 RESID 5 (T): N 118.207 118.207 114.642 3.565 RESID 5 (T): HA 4.814 4.814 4.703 0.111 RESID 5 (T): CA 61.618 61.618 61.675 -0.057 RESID 5 (T): CB 70.257 70.257 69.932 0.325 RESID 5 (T): H 8.529 8.529 8.312 0.217 RESID 6 (R): N 123.211 123.211 124.849 -1.638 RESID 6 (R): HA 4.528 4.528 4.671 -0.143 RESID 6 (R): CA 54.931 54.931 55.177 -0.246 RESID 6 (R): CB 32.752 32.752 33.118 -0.366 RESID 6 (R): H 7.693 7.693 8.720 -1.027 RESID 7 (R): N 121.558 121.558 121.993 -0.435 RESID 7 (R): HA 4.666 4.666 4.601 0.065 RESID 7 (R): CA 54.415 54.415 54.618 -0.203 RESID 7 (R): CB 32.673 32.673 32.920 -0.247 RESID 7 (R): H 8.450 8.450 8.138 0.312 RESID 8 (G): N 111.006 111.006 108.331 2.675 RESID 8 (G): CA 46.653 46.653 45.841 0.812 RESID 8 (G): H 9.382 9.382 8.707 0.675 RESID 9 (L): N 119.202 119.202 118.423 0.779 RESID 9 (L): HA 3.890 3.890 4.016 -0.126 RESID 9 (L): CA 57.754 57.754 56.967 0.787 RESID 9 (L): CB 42.770 42.770 41.637 1.133 RESID 9 (L): H 8.215 8.215 8.044 0.171 RESID 10 (C): N 115.050 115.050 114.181 0.869 RESID 10 (C): HA 3.890 3.890 4.255 -0.365 RESID 10 (C): CA 61.378 61.378 59.513 1.865 RESID 10 (C): CB 42.589 42.589 24.821 17.768 RESID 10 (C): H 9.282 9.282 8.285 0.997 RESID 11 (V): N 117.792 117.792 118.899 -1.107 RESID 11 (V): HA 3.771 3.771 4.178 -0.407 RESID 11 (V): CA 64.508 64.508 63.986 0.522 RESID 11 (V): CB 32.598 32.598 32.667 -0.069 RESID 11 (V): H 7.315 7.315 8.166 -0.851 RESID 12 (T): N 109.816 109.816 113.256 -3.440 RESID 12 (T): HA 4.044 4.044 4.476 -0.432 RESID 12 (T): CA 63.575 63.575 62.702 0.873 RESID 12 (T): CB 69.400 69.400 69.266 0.134 RESID 12 (T): H 8.214 8.214 7.891 0.323 RESID 13 (S): N 114.455 114.455 115.365 -0.910 RESID 13 (S): HA 4.607 4.607 4.679 -0.072 RESID 13 (S): CA 59.460 59.460 58.353 1.107 RESID 13 (S): CB 64.586 64.586 65.776 -1.190 RESID 13 (S): H 7.511 7.511 7.749 -0.238 RESID 14 (G): N 109.125 109.125 109.482 -0.357 RESID 14 (G): CA 44.324 44.324 44.561 -0.237 RESID 14 (G): H 8.376 8.376 7.888 0.488 RESID 15 (L): N 120.782 120.782 121.588 -0.806 RESID 15 (L): HA 3.936 3.936 4.225 -0.289 RESID 15 (L): CA 57.986 57.986 57.110 0.876 RESID 15 (L): CB 41.526 41.526 42.025 -0.499 RESID 15 (L): H 8.469 8.469 8.653 -0.184 RESID 16 (T): N 115.887 115.887 114.666 1.221 RESID 16 (T): HA 3.602 3.602 3.941 -0.339 RESID 16 (T): CA 67.196 67.196 67.166 0.030 RESID 16 (T): CB 68.003 68.003 68.012 -0.009 RESID 16 (T): H 8.487 8.487 8.311 0.176 RESID 17 (A): N 122.643 122.643 123.222 -0.579 RESID 17 (A): HA 4.014 4.014 4.370 -0.356 RESID 17 (A): CA 54.841 54.841 54.504 0.337 RESID 17 (A): CB 18.931 18.931 18.041 0.890 RESID 17 (A): H 7.609 7.609 7.714 -0.105 RESID 18 (C): N 118.252 118.252 118.609 -0.357 RESID 18 (C): HA 4.253 4.253 4.262 -0.009 RESID 18 (C): CA 58.453 58.453 61.000 -2.547 RESID 18 (C): CB 37.646 37.646 25.283 12.363 RESID 18 (C): H 7.644 7.644 7.749 -0.105 RESID 19 (R): N 120.422 120.422 120.173 0.249 RESID 19 (R): HA 3.475 3.475 4.107 -0.632 RESID 19 (R): CA 60.552 60.552 59.575 0.977 RESID 19 (R): CB 29.801 29.801 30.394 -0.593 RESID 19 (R): H 9.072 9.072 8.399 0.673 RESID 20 (N): N 117.466 117.466 117.349 0.117 RESID 20 (N): HA 4.212 4.212 4.580 -0.368 RESID 20 (N): CA 55.611 55.611 55.743 -0.132 RESID 20 (N): CB 37.255 37.255 38.183 -0.928 RESID 20 (N): H 8.411 8.411 7.940 0.471 RESID 21 (H): N 120.420 120.420 120.420 0.000 RESID 21 (H): HA 4.174 4.174 4.501 -0.327 RESID 21 (H): CA 59.154 59.154 60.108 -0.954 RESID 21 (H): CB 31.588 31.588 29.936 1.652 RESID 21 (H): H 7.827 7.827 8.167 -0.340 RESID 22 (C): N 117.510 117.510 117.990 -0.480 RESID 22 (C): HA 3.159 3.159 4.304 -1.145 RESID 22 (C): CA 58.221 58.221 62.299 -4.078 RESID 22 (C): CB 37.178 37.178 26.063 11.115 RESID 22 (C): H 8.500 8.500 7.938 0.562 RESID 23 (R): N 116.564 116.564 118.588 -2.024 RESID 23 (R): HA 4.653 4.653 4.693 -0.040 RESID 23 (R): CA 57.028 57.028 58.032 -1.004 RESID 23 (R): CB 30.655 30.655 30.943 -0.288 RESID 23 (R): H 7.985 7.985 7.985 -0.000 RESID 24 (S): N 116.727 116.727 113.688 3.039 RESID 24 (S): HA 4.552 4.552 4.536 0.016 RESID 24 (S): CA 57.592 57.592 58.418 -0.826 RESID 24 (S): CB 65.284 65.284 65.309 -0.026 RESID 24 (S): H 7.435 7.435 7.514 -0.079 RESID 25 (C): N 121.909 121.909 120.324 1.585 RESID 25 (C): HA 4.636 4.636 4.669 -0.033 RESID 25 (C): CA 56.614 56.614 58.719 -2.105 RESID 25 (C): CB 39.273 39.273 26.165 13.108 RESID 25 (C): H 9.000 9.000 8.832 0.168 RESID 26 (H): N 126.609 126.609 120.247 6.362 RESID 26 (H): HA 4.952 4.952 5.311 -0.359 RESID 26 (H): CA 54.722 54.722 54.283 0.438 RESID 26 (H): CB 32.100 32.100 31.852 0.248 RESID 26 (H): H 9.255 9.255 8.776 0.479 RESID 27 (R): N 122.033 122.033 121.187 0.846 RESID 27 (R): HA 4.022 4.022 4.318 -0.296 RESID 27 (R): CA 57.477 57.477 55.808 1.669 RESID 27 (R): CB 29.880 29.880 30.698 -0.818 RESID 27 (R): H 8.314 8.314 8.158 0.156 RESID 28 (G): N 119.213 119.213 112.818 6.395 RESID 28 (G): CA 43.972 43.972 44.679 -0.707 RESID 28 (G): H 8.495 8.495 7.831 0.664 RESID 29 (D): N 121.258 121.258 117.824 3.434 RESID 29 (D): HA 4.264 4.264 4.651 -0.387 RESID 29 (D): CA 57.446 57.446 54.882 2.564 RESID 29 (D): CB 40.438 40.438 41.420 -0.982 RESID 29 (D): H 8.646 8.646 8.340 0.306 RESID 30 (V): N 112.703 112.703 117.157 -4.454 RESID 30 (V): HA 4.223 4.223 4.514 -0.291 RESID 30 (V): CA 61.407 61.407 62.761 -1.354 RESID 30 (V): CB 32.905 32.905 33.582 -0.677 RESID 30 (V): H 8.026 8.026 7.921 0.105 RESID 31 (G): N 109.481 109.481 107.742 1.739 RESID 31 (G): CA 44.366 44.366 45.397 -1.031 RESID 31 (G): H 7.511 7.511 7.747 -0.236 RESID 32 (C): N 121.673 121.673 119.980 1.693 RESID 32 (C): HA 4.946 4.946 5.093 -0.147 RESID 32 (C): CA 54.181 54.181 58.386 -4.205 RESID 32 (C): CB 41.296 41.296 26.825 14.471 RESID 32 (C): H 8.554 8.554 8.489 0.065 RESID 33 (V): N 119.401 119.401 118.848 0.553 RESID 33 (V): HA 4.795 4.795 4.974 -0.179 RESID 33 (V): CA 59.311 59.311 60.061 -0.750 RESID 33 (V): CB 36.480 36.480 35.682 0.798 RESID 33 (V): H 9.025 9.025 8.901 0.124 RESID 34 (R): N 120.394 120.394 116.147 4.247 RESID 34 (R): HA 4.699 4.699 4.710 -0.011 RESID 34 (R): CA 55.192 55.192 54.201 0.991 RESID 34 (R): CB 33.138 33.138 33.681 -0.543 RESID 34 (R): H 8.350 8.350 8.683 -0.333 RESID 35 (C): N 118.098 118.098 118.200 -0.102 RESID 35 (C): HA 6.051 6.051 5.475 0.576 RESID 35 (C): CA 55.277 55.277 57.217 -1.940 RESID 35 (C): CB 44.553 44.553 32.090 12.463 RESID 35 (C): H 8.567 8.567 9.108 -0.541 RESID 36 (S): N 114.009 114.009 115.688 -1.679 RESID 36 (S): HA 4.326 4.326 4.404 -0.078 RESID 36 (S): CA 60.945 60.945 60.457 0.488 RESID 36 (S): CB 64.743 64.743 63.867 0.876 RESID 36 (S): H 7.669 7.669 8.370 -0.701 RESID 37 (N): N 117.050 117.050 118.054 -1.004 RESID 37 (N): HA 4.408 4.408 4.978 -0.570 RESID 37 (N): CA 52.086 52.086 52.592 -0.506 RESID 37 (N): CB 41.374 41.374 42.306 -0.932 RESID 37 (N): H 7.755 7.755 7.557 0.198 RESID 38 (A): N 123.735 123.735 120.289 3.446 RESID 38 (A): HA 5.162 5.162 5.005 0.157 RESID 38 (A): CA 52.134 52.134 51.667 0.467 RESID 38 (A): CB 19.193 19.193 22.425 -3.232 RESID 38 (A): H 9.323 9.323 8.320 1.003 RESID 39 (Q): N 116.531 116.531 116.518 0.013 RESID 39 (Q): HA 4.313 4.313 4.730 -0.417 RESID 39 (Q): CA 54.749 54.749 54.405 0.344 RESID 39 (Q): CB 33.817 33.817 32.245 1.572 RESID 39 (Q): H 8.746 8.746 8.794 -0.048 RESID 40 (C): N 122.074 122.074 120.935 1.139 RESID 40 (C): HA 5.549 5.549 5.425 0.124 RESID 40 (C): CA 54.413 54.413 57.831 -3.418 RESID 40 (C): CB 40.902 40.902 27.673 13.229 RESID 40 (C): H 8.536 8.536 8.732 -0.196 RESID 41 (T): N 117.753 117.753 116.404 1.349 RESID 41 (T): HA 4.641 4.641 4.617 0.024 RESID 41 (T): CA 60.550 60.550 60.050 0.500 RESID 41 (T): CB 71.033 71.033 71.849 -0.816 RESID 41 (T): H 9.779 9.779 8.922 0.857 RESID 42 (G): N 105.809 105.809 109.155 -3.346 RESID 42 (G): CA 44.015 44.015 44.987 -0.973 RESID 42 (G): H 8.247 8.247 8.148 0.099 RESID 43 (F): N 123.293 123.293 121.210 2.083 RESID 43 (F): HA 4.298 4.298 4.510 -0.212 RESID 43 (F): CA 60.196 60.196 59.782 0.414 RESID 43 (F): CB 38.650 38.650 39.629 -0.979 RESID 43 (F): H 8.707 8.707 8.981 -0.274 RESID 44 (L): N 120.771 120.771 118.658 2.113 RESID 44 (L): HA 3.848 3.848 4.322 -0.474 RESID 44 (L): CB 40.386 40.386 42.844 -2.458 RESID 44 (L): H 8.645 8.645 7.765 0.880 RESID 45 (G): N 107.545 107.545 107.293 0.252 RESID 45 (G): CA 47.311 47.311 45.709 1.602 RESID 45 (G): H 7.831 7.831 7.517 0.314 RESID 46 (T): N 104.485 104.485 109.268 -4.783 RESID 46 (T): HA 3.901 3.901 4.210 -0.309 RESID 46 (T): CA 62.180 62.180 62.537 -0.357 RESID 46 (T): CB 70.021 70.021 69.202 0.819 RESID 46 (T): H 6.823 6.823 7.778 -0.955 RESID 47 (T): N 123.300 123.300 117.158 6.142 RESID 47 (T): HA 4.371 4.371 4.615 -0.244 RESID 47 (T): CA 62.843 62.843 61.389 1.454 RESID 47 (T): CB 70.176 70.176 72.151 -1.975 RESID 47 (T): H 8.763 8.763 7.848 0.915 RESID 48 (C): N 128.024 128.024 122.951 5.073 RESID 48 (C): HA 4.973 4.973 5.027 -0.054 RESID 48 (C): CA 55.984 55.984 57.321 -1.337 RESID 48 (C): CB 36.282 36.282 29.677 6.605 RESID 48 (C): H 9.276 9.276 8.618 0.657 RESID 49 (T): N 131.810 131.810 121.312 10.498 RESID 49 (T): HA 4.364 4.364 4.717 -0.353 RESID 49 (T): CA 61.871 61.871 61.917 -0.046 RESID 49 (T): CB 69.789 69.789 72.826 -3.038 RESID 49 (T): H 9.194 9.194 8.835 0.359 RESID 50 (C): N 123.835 123.835 121.741 2.094 RESID 50 (C): HA 5.035 5.035 5.126 -0.091 RESID 50 (C): CA 51.880 51.880 58.279 -6.399 RESID 50 (C): CB 34.934 34.934 29.585 5.349 RESID 50 (C): H 8.879 8.879 8.586 0.293 RESID 51 (I): N 123.986 123.986 122.291 1.695 RESID 51 (I): HA 4.143 4.143 4.356 -0.213 RESID 51 (I): CA 59.619 59.619 59.224 0.396 RESID 51 (I): CB 39.380 39.380 40.146 -0.766 RESID 51 (I): H 8.098 8.098 8.789 -0.691 RESID 52 (N): N 126.122 126.122 124.130 1.992 RESID 52 (N): HA 4.716 4.716 4.955 -0.239 RESID 52 (N): CA 52.891 52.891 51.362 1.529 RESID 52 (N): CB 37.913 37.913 38.135 -0.222 RESID 52 (N): H 8.323 8.323 8.721 -0.398 RESID 53 (P): HA 4.307 4.307 4.594 -0.287 RESID 53 (P): CA 63.033 63.033 62.369 0.664 RESID 53 (P): CB 35.860 35.860 32.668 3.192 RESID 54 (C): N 123.090 123.090 117.744 5.346 RESID 54 (C): HA 5.736 5.736 5.086 0.650 RESID 54 (C): CA 54.150 54.150 56.814 -2.664 RESID 54 (C): CB 46.154 46.154 26.754 19.400 RESID 54 (C): H 8.865 8.865 8.466 0.399 RESID 55 (P): HA 4.286 4.286 4.453 -0.167 RESID 55 (P): CA 62.258 62.258 62.718 -0.460 RESID 55 (P): CB 32.450 32.450 32.347 0.103 RESID 56 (R): N 117.289 117.289 118.397 -1.108 RESID 56 (R): HA 4.485 4.485 4.426 0.059 RESID 56 (R): CA 56.121 56.121 56.830 -0.709 RESID 56 (R): CB 30.539 30.539 31.111 -0.572 RESID 56 (R): H 7.902 7.902 8.382 -0.480 N HA C CA CB H RESID 4 (P): ----- -0.126 ----- 0.938 -0.071 ----- RESID 5 (T): 3.565 0.111 ----- -0.057 0.325 0.217 RESID 6 (R): -1.638 -0.143 ----- -0.246 -0.366 -1.027 RESID 7 (R): -0.435 0.065 ----- -0.203 -0.247 0.312 RESID 8 (G): 2.675 ----- ----- 0.812 ----- 0.675 RESID 9 (L): 0.779 -0.126 ----- 0.787 1.133 0.171 RESID 10 (C): 0.869 -0.365 ----- 1.865 17.768 0.997 RESID 11 (V): -1.107 -0.407 ----- 0.522 -0.069 -0.851 RESID 12 (T): -3.440 -0.432 ----- 0.873 0.134 0.323 RESID 13 (S): -0.910 -0.072 ----- 1.107 -1.190 -0.238 RESID 14 (G): -0.357 ----- ----- -0.237 ----- 0.488 RESID 15 (L): -0.806 -0.289 ----- 0.876 -0.499 -0.184 RESID 16 (T): 1.221 -0.339 ----- 0.030 -0.009 0.176 RESID 17 (A): -0.579 -0.356 ----- 0.337 0.890 -0.105 RESID 18 (C): -0.357 -0.009 ----- -2.547 12.363 -0.105 RESID 19 (R): 0.249 -0.632 ----- 0.977 -0.593 0.673 RESID 20 (N): 0.117 -0.368 ----- -0.132 -0.928 0.471 RESID 21 (H): 0.000 -0.327 ----- -0.954 1.652 -0.340 RESID 22 (C): -0.480 -1.145 ----- -4.078 11.115 0.562 RESID 23 (R): -2.024 -0.040 ----- -1.004 -0.288 -0.000 RESID 24 (S): 3.039 0.016 ----- -0.826 -0.026 -0.079 RESID 25 (C): 1.585 -0.033 ----- -2.105 13.108 0.168 RESID 26 (H): 6.362 -0.359 ----- 0.438 0.248 0.479 RESID 27 (R): 0.846 -0.296 ----- 1.669 -0.818 0.156 RESID 28 (G): 6.395 ----- ----- -0.707 ----- 0.664 RESID 29 (D): 3.434 -0.387 ----- 2.564 -0.982 0.306 RESID 30 (V): -4.454 -0.291 ----- -1.354 -0.677 0.105 RESID 31 (G): 1.739 ----- ----- -1.031 ----- -0.236 RESID 32 (C): 1.693 -0.147 ----- -4.205 14.471 0.065 RESID 33 (V): 0.553 -0.179 ----- -0.750 0.798 0.124 RESID 34 (R): 4.247 -0.011 ----- 0.991 -0.543 -0.333 RESID 35 (C): -0.102 0.576 ----- -1.940 12.463 -0.541 RESID 36 (S): -1.679 -0.078 ----- 0.488 0.876 -0.701 RESID 37 (N): -1.004 -0.570 ----- -0.506 -0.932 0.198 RESID 38 (A): 3.446 0.157 ----- 0.467 -3.232 1.003 RESID 39 (Q): 0.013 -0.417 ----- 0.344 1.572 -0.048 RESID 40 (C): 1.139 0.124 ----- -3.418 13.229 -0.196 RESID 41 (T): 1.349 0.024 ----- 0.500 -0.816 0.857 RESID 42 (G): -3.346 ----- ----- -0.973 ----- 0.099 RESID 43 (F): 2.083 -0.212 ----- 0.414 -0.979 -0.274 RESID 44 (L): 2.113 -0.474 ----- ----- -2.458 0.880 RESID 45 (G): 0.252 ----- ----- 1.602 ----- 0.314 RESID 46 (T): -4.783 -0.309 ----- -0.357 0.819 -0.955 RESID 47 (T): 6.142 -0.244 ----- 1.454 -1.975 0.915 RESID 48 (C): 5.073 -0.054 ----- -1.337 6.605 0.657 RESID 49 (T): 10.498 -0.353 ----- -0.046 -3.038 0.359 RESID 50 (C): 2.094 -0.091 ----- -6.399 5.349 0.293 RESID 51 (I): 1.695 -0.213 ----- 0.396 -0.766 -0.691 RESID 52 (N): 1.992 -0.239 ----- 1.529 -0.222 -0.398 RESID 53 (P): ----- -0.287 ----- 0.664 3.192 ----- RESID 54 (C): 5.346 0.650 ----- -2.664 19.400 0.399 RESID 55 (P): ----- -0.167 ----- -0.460 0.103 ----- RESID 56 (R): -1.108 0.059 ----- -0.709 -0.572 -0.480 DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 51 Average Difference: -1.083 +/- 2.874 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 59 Average Difference: 0.153 +/- 0.337 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: 1.704 ppm Count: 53 Average Difference: 0.358 +/- 1.681 ppm DATA CS_STAT_INFO CB RMS: 6.782 ppm Count: 48 Average Difference: -2.818 +/- 6.234 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 51 Average Difference: -0.104 +/- 0.499 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 117.039 0.522 RESID 3 (C): HA 4.820 4.820 5.295 -0.475 RESID 3 (C): CA 52.700 52.700 55.432 -2.732 RESID 3 (C): CB 46.651 46.651 26.510 20.141 RESID 3 (C): H 7.950 7.950 7.959 -0.009 RESID 4 (P): HA 4.505 4.505 4.562 -0.057 RESID 4 (P): CA 63.730 63.730 62.917 0.813 RESID 4 (P): CB 33.299 33.299 32.590 0.709 RESID 5 (T): N 118.207 118.207 116.296 1.911 RESID 5 (T): HA 4.814 4.814 4.684 0.130 RESID 5 (T): CA 61.618 61.618 61.943 -0.325 RESID 5 (T): CB 70.257 70.257 69.509 0.748 RESID 5 (T): H 8.529 8.529 8.360 0.169 RESID 6 (R): N 123.211 123.211 126.402 -3.191 RESID 6 (R): HA 4.528 4.528 4.596 -0.068 RESID 6 (R): CA 54.931 54.931 54.728 0.202 RESID 6 (R): CB 32.752 32.752 32.123 0.629 RESID 6 (R): H 7.693 7.693 8.428 -0.735 RESID 7 (R): N 121.558 121.558 120.876 0.682 RESID 7 (R): HA 4.666 4.666 4.480 0.186 RESID 7 (R): CA 54.415 54.415 56.334 -1.919 RESID 7 (R): CB 32.673 32.673 31.775 0.898 RESID 7 (R): H 8.450 8.450 8.580 -0.130 RESID 8 (G): N 111.006 111.006 108.897 2.109 RESID 8 (G): CA 46.653 46.653 45.216 1.437 RESID 8 (G): H 9.382 9.382 8.293 1.089 RESID 9 (L): N 119.202 119.202 121.055 -1.853 RESID 9 (L): HA 3.890 3.890 4.190 -0.300 RESID 9 (L): CA 57.754 57.754 56.557 1.197 RESID 9 (L): CB 42.770 42.770 41.520 1.250 RESID 9 (L): H 8.215 8.215 7.964 0.251 RESID 10 (C): N 115.050 115.050 115.382 -0.332 RESID 10 (C): HA 3.890 3.890 4.431 -0.541 RESID 10 (C): CA 61.378 61.378 60.395 0.983 RESID 10 (C): CB 42.589 42.589 25.175 17.414 RESID 10 (C): H 9.282 9.282 8.355 0.927 RESID 11 (V): N 117.792 117.792 120.564 -2.772 RESID 11 (V): HA 3.771 3.771 4.116 -0.345 RESID 11 (V): CA 64.508 64.508 64.552 -0.044 RESID 11 (V): CB 32.598 32.598 32.970 -0.372 RESID 11 (V): H 7.315 7.315 8.294 -0.979 RESID 12 (T): N 109.816 109.816 111.916 -2.100 RESID 12 (T): HA 4.044 4.044 4.326 -0.282 RESID 12 (T): CA 63.575 63.575 64.325 -0.750 RESID 12 (T): CB 69.400 69.400 69.335 0.064 RESID 12 (T): H 8.214 8.214 7.880 0.334 RESID 13 (S): N 114.455 114.455 115.782 -1.327 RESID 13 (S): HA 4.607 4.607 4.579 0.028 RESID 13 (S): CA 59.460 59.460 58.409 1.051 RESID 13 (S): CB 64.586 64.586 64.430 0.156 RESID 13 (S): H 7.511 7.511 7.662 -0.151 RESID 14 (G): N 109.125 109.125 109.687 -0.562 RESID 14 (G): CA 44.324 44.324 44.577 -0.253 RESID 14 (G): H 8.376 8.376 8.150 0.226 RESID 15 (L): N 120.782 120.782 122.016 -1.234 RESID 15 (L): HA 3.936 3.936 4.197 -0.261 RESID 15 (L): CA 57.986 57.986 57.148 0.838 RESID 15 (L): CB 41.526 41.526 42.022 -0.496 RESID 15 (L): H 8.469 8.469 8.647 -0.178 RESID 16 (T): N 115.887 115.887 114.151 1.736 RESID 16 (T): HA 3.602 3.602 3.932 -0.330 RESID 16 (T): CA 67.196 67.196 66.545 0.651 RESID 16 (T): CB 68.003 68.003 68.312 -0.309 RESID 16 (T): H 8.487 8.487 8.191 0.296 RESID 17 (A): N 122.643 122.643 123.318 -0.675 RESID 17 (A): HA 4.014 4.014 4.319 -0.305 RESID 17 (A): CA 54.841 54.841 54.533 0.308 RESID 17 (A): CB 18.931 18.931 18.076 0.855 RESID 17 (A): H 7.609 7.609 7.688 -0.079 RESID 18 (C): N 118.252 118.252 118.382 -0.130 RESID 18 (C): HA 4.253 4.253 4.205 0.048 RESID 18 (C): CA 58.453 58.453 61.046 -2.593 RESID 18 (C): CB 37.646 37.646 25.238 12.408 RESID 18 (C): H 7.644 7.644 7.752 -0.108 RESID 19 (R): N 120.422 120.422 120.301 0.121 RESID 19 (R): HA 3.475 3.475 4.085 -0.610 RESID 19 (R): CA 60.552 60.552 59.583 0.969 RESID 19 (R): CB 29.801 29.801 30.358 -0.557 RESID 19 (R): H 9.072 9.072 8.476 0.596 RESID 20 (N): N 117.466 117.466 116.238 1.228 RESID 20 (N): HA 4.212 4.212 4.531 -0.319 RESID 20 (N): CA 55.611 55.611 55.434 0.177 RESID 20 (N): CB 37.255 37.255 38.136 -0.881 RESID 20 (N): H 8.411 8.411 7.916 0.495 RESID 21 (H): N 120.420 120.420 117.954 2.466 RESID 21 (H): HA 4.174 4.174 4.724 -0.550 RESID 21 (H): CA 59.154 59.154 59.127 0.027 RESID 21 (H): CB 31.588 31.588 30.687 0.901 RESID 21 (H): H 7.827 7.827 7.628 0.199 RESID 22 (C): N 117.510 117.510 118.053 -0.543 RESID 22 (C): HA 3.159 3.159 4.493 -1.334 RESID 22 (C): CA 58.221 58.221 61.130 -2.909 RESID 22 (C): CB 37.178 37.178 26.287 10.891 RESID 22 (C): H 8.500 8.500 7.850 0.650 RESID 23 (R): N 116.564 116.564 119.055 -2.491 RESID 23 (R): HA 4.653 4.653 4.523 0.130 RESID 23 (R): CA 57.028 57.028 55.956 1.071 RESID 23 (R): CB 30.655 30.655 30.100 0.555 RESID 23 (R): H 7.985 7.985 8.209 -0.224 RESID 24 (S): N 116.727 116.727 112.107 4.620 RESID 24 (S): HA 4.552 4.552 4.642 -0.090 RESID 24 (S): CA 57.592 57.592 56.066 1.526 RESID 24 (S): CB 65.284 65.284 66.406 -1.122 RESID 24 (S): H 7.435 7.435 7.324 0.111 RESID 25 (C): N 121.909 121.909 120.824 1.085 RESID 25 (C): HA 4.636 4.636 4.797 -0.161 RESID 25 (C): CA 56.614 56.614 58.526 -1.912 RESID 25 (C): CB 39.273 39.273 26.229 13.044 RESID 25 (C): H 9.000 9.000 8.904 0.096 RESID 26 (H): N 126.609 126.609 119.995 6.614 RESID 26 (H): HA 4.952 4.952 5.181 -0.229 RESID 26 (H): CA 54.722 54.722 54.350 0.372 RESID 26 (H): CB 32.100 32.100 31.790 0.310 RESID 26 (H): H 9.255 9.255 8.819 0.436 RESID 27 (R): N 122.033 122.033 121.464 0.569 RESID 27 (R): HA 4.022 4.022 4.291 -0.269 RESID 27 (R): CA 57.477 57.477 55.735 1.742 RESID 27 (R): CB 29.880 29.880 30.627 -0.747 RESID 27 (R): H 8.314 8.314 8.154 0.160 RESID 28 (G): N 119.213 119.213 113.279 5.934 RESID 28 (G): CA 43.972 43.972 44.608 -0.636 RESID 28 (G): H 8.495 8.495 7.902 0.593 RESID 29 (D): N 121.258 121.258 119.134 2.124 RESID 29 (D): HA 4.264 4.264 4.613 -0.349 RESID 29 (D): CA 57.446 57.446 55.197 2.249 RESID 29 (D): CB 40.438 40.438 41.627 -1.189 RESID 29 (D): H 8.646 8.646 8.426 0.220 RESID 30 (V): N 112.703 112.703 118.753 -6.050 RESID 30 (V): HA 4.223 4.223 4.313 -0.090 RESID 30 (V): CA 61.407 61.407 62.009 -0.602 RESID 30 (V): CB 32.905 32.905 33.179 -0.274 RESID 30 (V): H 8.026 8.026 7.604 0.422 RESID 31 (G): N 109.481 109.481 107.303 2.178 RESID 31 (G): CA 44.366 44.366 44.874 -0.508 RESID 31 (G): H 7.511 7.511 7.546 -0.035 RESID 32 (C): N 121.673 121.673 119.491 2.182 RESID 32 (C): HA 4.946 4.946 5.101 -0.155 RESID 32 (C): CA 54.181 54.181 58.446 -4.265 RESID 32 (C): CB 41.296 41.296 26.444 14.852 RESID 32 (C): H 8.554 8.554 8.467 0.087 RESID 33 (V): N 119.401 119.401 117.104 2.297 RESID 33 (V): HA 4.795 4.795 4.972 -0.177 RESID 33 (V): CA 59.311 59.311 59.558 -0.247 RESID 33 (V): CB 36.480 36.480 35.562 0.918 RESID 33 (V): H 9.025 9.025 9.053 -0.028 RESID 34 (R): N 120.394 120.394 115.787 4.607 RESID 34 (R): HA 4.699 4.699 4.964 -0.265 RESID 34 (R): CA 55.192 55.192 54.028 1.164 RESID 34 (R): CB 33.138 33.138 33.607 -0.469 RESID 34 (R): H 8.350 8.350 8.656 -0.306 RESID 35 (C): N 118.098 118.098 118.286 -0.188 RESID 35 (C): HA 6.051 6.051 5.476 0.575 RESID 35 (C): CA 55.277 55.277 57.259 -1.982 RESID 35 (C): CB 44.553 44.553 32.258 12.295 RESID 35 (C): H 8.567 8.567 8.964 -0.397 RESID 36 (S): N 114.009 114.009 116.100 -2.091 RESID 36 (S): HA 4.326 4.326 4.453 -0.127 RESID 36 (S): CA 60.945 60.945 60.134 0.811 RESID 36 (S): CB 64.743 64.743 64.423 0.320 RESID 36 (S): H 7.669 7.669 8.512 -0.843 RESID 37 (N): N 117.050 117.050 118.208 -1.158 RESID 37 (N): HA 4.408 4.408 4.853 -0.445 RESID 37 (N): CA 52.086 52.086 52.566 -0.480 RESID 37 (N): CB 41.374 41.374 40.560 0.814 RESID 37 (N): H 7.755 7.755 7.538 0.217 RESID 38 (A): N 123.735 123.735 120.255 3.480 RESID 38 (A): HA 5.162 5.162 4.939 0.223 RESID 38 (A): CA 52.134 52.134 51.521 0.613 RESID 38 (A): CB 19.193 19.193 22.034 -2.841 RESID 38 (A): H 9.323 9.323 8.301 1.022 RESID 39 (Q): N 116.531 116.531 116.490 0.041 RESID 39 (Q): HA 4.313 4.313 4.796 -0.483 RESID 39 (Q): CA 54.749 54.749 54.299 0.450 RESID 39 (Q): CB 33.817 33.817 32.242 1.575 RESID 39 (Q): H 8.746 8.746 8.801 -0.055 RESID 40 (C): N 122.074 122.074 120.564 1.510 RESID 40 (C): HA 5.549 5.549 5.478 0.071 RESID 40 (C): CA 54.413 54.413 57.873 -3.460 RESID 40 (C): CB 40.902 40.902 27.953 12.949 RESID 40 (C): H 8.536 8.536 8.705 -0.169 RESID 41 (T): N 117.753 117.753 115.930 1.823 RESID 41 (T): HA 4.641 4.641 4.671 -0.030 RESID 41 (T): CA 60.550 60.550 60.169 0.381 RESID 41 (T): CB 71.033 71.033 71.318 -0.285 RESID 41 (T): H 9.779 9.779 8.992 0.787 RESID 42 (G): N 105.809 105.809 108.500 -2.691 RESID 42 (G): CA 44.015 44.015 44.975 -0.960 RESID 42 (G): H 8.247 8.247 8.169 0.078 RESID 43 (F): N 123.293 123.293 121.075 2.218 RESID 43 (F): HA 4.298 4.298 4.505 -0.207 RESID 43 (F): CA 60.196 60.196 59.844 0.352 RESID 43 (F): CB 38.650 38.650 39.598 -0.948 RESID 43 (F): H 8.707 8.707 8.969 -0.262 RESID 44 (L): N 120.771 120.771 119.295 1.476 RESID 44 (L): HA 3.848 3.848 4.406 -0.558 RESID 44 (L): CB 40.386 40.386 42.933 -2.547 RESID 44 (L): H 8.645 8.645 7.657 0.988 RESID 45 (G): N 107.545 107.545 108.080 -0.535 RESID 45 (G): CA 47.311 47.311 45.644 1.667 RESID 45 (G): H 7.831 7.831 7.669 0.162 RESID 46 (T): N 104.485 104.485 108.984 -4.499 RESID 46 (T): HA 3.901 3.901 4.175 -0.274 RESID 46 (T): CA 62.180 62.180 62.474 -0.294 RESID 46 (T): CB 70.021 70.021 69.430 0.591 RESID 46 (T): H 6.823 6.823 7.875 -1.052 RESID 47 (T): N 123.300 123.300 117.202 6.098 RESID 47 (T): HA 4.371 4.371 5.106 -0.735 RESID 47 (T): CA 62.843 62.843 60.894 1.949 RESID 47 (T): CB 70.176 70.176 72.384 -2.208 RESID 47 (T): H 8.763 8.763 7.756 1.007 RESID 48 (C): N 128.024 128.024 124.841 3.183 RESID 48 (C): HA 4.973 4.973 4.926 0.047 RESID 48 (C): CA 55.984 55.984 57.298 -1.314 RESID 48 (C): CB 36.282 36.282 28.666 7.616 RESID 48 (C): H 9.276 9.276 8.657 0.619 RESID 49 (T): N 131.810 131.810 119.611 12.199 RESID 49 (T): HA 4.364 4.364 4.724 -0.360 RESID 49 (T): CA 61.871 61.871 61.483 0.388 RESID 49 (T): CB 69.789 69.789 72.555 -2.766 RESID 49 (T): H 9.194 9.194 8.791 0.403 RESID 50 (C): N 123.835 123.835 121.459 2.376 RESID 50 (C): HA 5.035 5.035 5.074 -0.039 RESID 50 (C): CA 51.880 51.880 58.212 -6.332 RESID 50 (C): CB 34.934 34.934 29.940 4.994 RESID 50 (C): H 8.879 8.879 8.611 0.268 RESID 51 (I): N 123.986 123.986 122.739 1.247 RESID 51 (I): HA 4.143 4.143 4.421 -0.278 RESID 51 (I): CA 59.619 59.619 58.975 0.644 RESID 51 (I): CB 39.380 39.380 39.937 -0.557 RESID 51 (I): H 8.098 8.098 8.924 -0.826 RESID 52 (N): N 126.122 126.122 122.818 3.304 RESID 52 (N): HA 4.716 4.716 4.850 -0.134 RESID 52 (N): CA 52.891 52.891 51.762 1.129 RESID 52 (N): CB 37.913 37.913 38.139 -0.226 RESID 52 (N): H 8.323 8.323 8.653 -0.330 RESID 53 (P): HA 4.307 4.307 4.541 -0.234 RESID 53 (P): CA 63.033 63.033 62.382 0.651 RESID 53 (P): CB 35.860 35.860 32.620 3.240 RESID 54 (C): N 123.090 123.090 117.881 5.209 RESID 54 (C): HA 5.736 5.736 5.105 0.631 RESID 54 (C): CA 54.150 54.150 56.807 -2.657 RESID 54 (C): CB 46.154 46.154 26.821 19.333 RESID 54 (C): H 8.865 8.865 8.471 0.394 RESID 55 (P): HA 4.286 4.286 4.444 -0.158 RESID 55 (P): CA 62.258 62.258 62.785 -0.527 RESID 55 (P): CB 32.450 32.450 32.355 0.096 RESID 56 (R): N 117.289 117.289 118.441 -1.152 RESID 56 (R): HA 4.485 4.485 4.419 0.066 RESID 56 (R): CA 56.121 56.121 56.777 -0.656 RESID 56 (R): CB 30.539 30.539 31.225 -0.686 RESID 56 (R): H 7.902 7.902 8.414 -0.512 N HA C CA CB H RESID 4 (P): ----- -0.057 ----- 0.813 0.709 ----- RESID 5 (T): 1.911 0.130 ----- -0.325 0.748 0.169 RESID 6 (R): -3.191 -0.068 ----- 0.202 0.629 -0.735 RESID 7 (R): 0.682 0.186 ----- -1.919 0.898 -0.130 RESID 8 (G): 2.109 ----- ----- 1.437 ----- 1.089 RESID 9 (L): -1.853 -0.300 ----- 1.197 1.250 0.251 RESID 10 (C): -0.332 -0.541 ----- 0.983 17.414 0.927 RESID 11 (V): -2.772 -0.345 ----- -0.044 -0.372 -0.979 RESID 12 (T): -2.100 -0.282 ----- -0.750 0.064 0.334 RESID 13 (S): -1.327 0.028 ----- 1.051 0.156 -0.151 RESID 14 (G): -0.562 ----- ----- -0.253 ----- 0.226 RESID 15 (L): -1.234 -0.261 ----- 0.838 -0.496 -0.178 RESID 16 (T): 1.736 -0.330 ----- 0.651 -0.309 0.296 RESID 17 (A): -0.675 -0.305 ----- 0.308 0.855 -0.079 RESID 18 (C): -0.130 0.048 ----- -2.593 12.408 -0.108 RESID 19 (R): 0.121 -0.610 ----- 0.969 -0.557 0.596 RESID 20 (N): 1.228 -0.319 ----- 0.177 -0.881 0.495 RESID 21 (H): 2.466 -0.550 ----- 0.027 0.901 0.199 RESID 22 (C): -0.543 -1.334 ----- -2.909 10.891 0.650 RESID 23 (R): -2.491 0.130 ----- 1.071 0.555 -0.224 RESID 24 (S): 4.620 -0.090 ----- 1.526 -1.122 0.111 RESID 25 (C): 1.085 -0.161 ----- -1.912 13.044 0.096 RESID 26 (H): 6.614 -0.229 ----- 0.372 0.310 0.436 RESID 27 (R): 0.569 -0.269 ----- 1.742 -0.747 0.160 RESID 28 (G): 5.934 ----- ----- -0.636 ----- 0.593 RESID 29 (D): 2.124 -0.349 ----- 2.249 -1.189 0.220 RESID 30 (V): -6.050 -0.090 ----- -0.602 -0.274 0.422 RESID 31 (G): 2.178 ----- ----- -0.508 ----- -0.035 RESID 32 (C): 2.182 -0.155 ----- -4.265 14.852 0.087 RESID 33 (V): 2.297 -0.177 ----- -0.247 0.918 -0.028 RESID 34 (R): 4.607 -0.265 ----- 1.164 -0.469 -0.306 RESID 35 (C): -0.188 0.575 ----- -1.982 12.295 -0.397 RESID 36 (S): -2.091 -0.127 ----- 0.811 0.320 -0.843 RESID 37 (N): -1.158 -0.445 ----- -0.480 0.814 0.217 RESID 38 (A): 3.480 0.223 ----- 0.613 -2.841 1.022 RESID 39 (Q): 0.041 -0.483 ----- 0.450 1.575 -0.055 RESID 40 (C): 1.510 0.071 ----- -3.460 12.949 -0.169 RESID 41 (T): 1.823 -0.030 ----- 0.381 -0.285 0.787 RESID 42 (G): -2.691 ----- ----- -0.960 ----- 0.078 RESID 43 (F): 2.218 -0.207 ----- 0.352 -0.948 -0.262 RESID 44 (L): 1.476 -0.558 ----- ----- -2.547 0.988 RESID 45 (G): -0.535 ----- ----- 1.667 ----- 0.162 RESID 46 (T): -4.499 -0.274 ----- -0.294 0.591 -1.052 RESID 47 (T): 6.098 -0.735 ----- 1.949 -2.208 1.007 RESID 48 (C): 3.183 0.047 ----- -1.314 7.616 0.619 RESID 49 (T): 12.199 -0.360 ----- 0.388 -2.766 0.403 RESID 50 (C): 2.376 -0.039 ----- -6.332 4.994 0.268 RESID 51 (I): 1.247 -0.278 ----- 0.644 -0.557 -0.826 RESID 52 (N): 3.304 -0.134 ----- 1.129 -0.226 -0.330 RESID 53 (P): ----- -0.234 ----- 0.651 3.240 ----- RESID 54 (C): 5.209 0.631 ----- -2.657 19.333 0.394 RESID 55 (P): ----- -0.158 ----- -0.527 0.096 ----- RESID 56 (R): -1.152 0.066 ----- -0.656 -0.686 -0.512 DATA CS_STAT_INFO N RMS: 3.241 ppm Count: 51 Average Difference: -1.011 +/- 3.110 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 59 Average Difference: 0.158 +/- 0.347 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: 1.675 ppm Count: 53 Average Difference: 0.237 +/- 1.674 ppm DATA CS_STAT_INFO CB RMS: 6.774 ppm Count: 48 Average Difference: -2.939 +/- 6.168 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 51 Average Difference: -0.116 +/- 0.509 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 118.443 -0.882 RESID 3 (C): HA 4.820 4.820 5.246 -0.426 RESID 3 (C): CA 52.700 52.700 55.382 -2.682 RESID 3 (C): CB 46.651 46.651 26.430 20.221 RESID 3 (C): H 7.950 7.950 8.465 -0.515 RESID 4 (P): HA 4.505 4.505 4.551 -0.046 RESID 4 (P): CA 63.730 63.730 62.991 0.739 RESID 4 (P): CB 33.299 33.299 32.907 0.392 RESID 5 (T): N 118.207 118.207 116.146 2.061 RESID 5 (T): HA 4.814 4.814 4.615 0.199 RESID 5 (T): CA 61.618 61.618 62.021 -0.403 RESID 5 (T): CB 70.257 70.257 69.672 0.585 RESID 5 (T): H 8.529 8.529 8.388 0.141 RESID 6 (R): N 123.211 123.211 127.216 -4.005 RESID 6 (R): HA 4.528 4.528 4.603 -0.075 RESID 6 (R): CA 54.931 54.931 55.146 -0.215 RESID 6 (R): CB 32.752 32.752 32.608 0.145 RESID 6 (R): H 7.693 7.693 8.708 -1.015 RESID 7 (R): N 121.558 121.558 120.184 1.374 RESID 7 (R): HA 4.666 4.666 4.517 0.149 RESID 7 (R): CA 54.415 54.415 56.197 -1.782 RESID 7 (R): CB 32.673 32.673 32.031 0.642 RESID 7 (R): H 8.450 8.450 8.592 -0.142 RESID 8 (G): N 111.006 111.006 109.153 1.853 RESID 8 (G): CA 46.653 46.653 45.155 1.498 RESID 8 (G): H 9.382 9.382 8.349 1.033 RESID 9 (L): N 119.202 119.202 120.878 -1.676 RESID 9 (L): HA 3.890 3.890 4.172 -0.282 RESID 9 (L): CA 57.754 57.754 56.543 1.211 RESID 9 (L): CB 42.770 42.770 41.522 1.248 RESID 9 (L): H 8.215 8.215 7.980 0.235 RESID 10 (C): N 115.050 115.050 115.005 0.045 RESID 10 (C): HA 3.890 3.890 4.382 -0.492 RESID 10 (C): CA 61.378 61.378 60.322 1.056 RESID 10 (C): CB 42.589 42.589 25.221 17.368 RESID 10 (C): H 9.282 9.282 8.354 0.928 RESID 11 (V): N 117.792 117.792 119.605 -1.813 RESID 11 (V): HA 3.771 3.771 4.156 -0.385 RESID 11 (V): CA 64.508 64.508 64.637 -0.129 RESID 11 (V): CB 32.598 32.598 33.038 -0.440 RESID 11 (V): H 7.315 7.315 8.273 -0.958 RESID 12 (T): N 109.816 109.816 111.950 -2.134 RESID 12 (T): HA 4.044 4.044 4.460 -0.416 RESID 12 (T): CA 63.575 63.575 64.051 -0.476 RESID 12 (T): CB 69.400 69.400 69.617 -0.217 RESID 12 (T): H 8.214 8.214 7.819 0.395 RESID 13 (S): N 114.455 114.455 114.919 -0.464 RESID 13 (S): HA 4.607 4.607 4.636 -0.029 RESID 13 (S): CA 59.460 59.460 58.562 0.898 RESID 13 (S): CB 64.586 64.586 65.438 -0.852 RESID 13 (S): H 7.511 7.511 7.709 -0.198 RESID 14 (G): N 109.125 109.125 109.481 -0.356 RESID 14 (G): CA 44.324 44.324 44.498 -0.174 RESID 14 (G): H 8.376 8.376 8.047 0.329 RESID 15 (L): N 120.782 120.782 121.223 -0.441 RESID 15 (L): HA 3.936 3.936 4.211 -0.275 RESID 15 (L): CA 57.986 57.986 57.068 0.918 RESID 15 (L): CB 41.526 41.526 42.052 -0.526 RESID 15 (L): H 8.469 8.469 8.638 -0.169 RESID 16 (T): N 115.887 115.887 113.896 1.991 RESID 16 (T): HA 3.602 3.602 3.961 -0.359 RESID 16 (T): CA 67.196 67.196 66.282 0.914 RESID 16 (T): CB 68.003 68.003 68.128 -0.125 RESID 16 (T): H 8.487 8.487 8.299 0.188 RESID 17 (A): N 122.643 122.643 123.507 -0.864 RESID 17 (A): HA 4.014 4.014 4.317 -0.303 RESID 17 (A): CA 54.841 54.841 54.629 0.212 RESID 17 (A): CB 18.931 18.931 18.028 0.903 RESID 17 (A): H 7.609 7.609 7.724 -0.115 RESID 18 (C): N 118.252 118.252 118.638 -0.386 RESID 18 (C): HA 4.253 4.253 4.229 0.024 RESID 18 (C): CA 58.453 58.453 61.042 -2.589 RESID 18 (C): CB 37.646 37.646 25.242 12.404 RESID 18 (C): H 7.644 7.644 7.747 -0.103 RESID 19 (R): N 120.422 120.422 119.905 0.517 RESID 19 (R): HA 3.475 3.475 4.103 -0.628 RESID 19 (R): CA 60.552 60.552 59.542 1.010 RESID 19 (R): CB 29.801 29.801 30.382 -0.581 RESID 19 (R): H 9.072 9.072 8.314 0.758 RESID 20 (N): N 117.466 117.466 116.031 1.435 RESID 20 (N): HA 4.212 4.212 4.594 -0.382 RESID 20 (N): CA 55.611 55.611 55.120 0.491 RESID 20 (N): CB 37.255 37.255 38.282 -1.027 RESID 20 (N): H 8.411 8.411 7.842 0.569 RESID 21 (H): N 120.420 120.420 118.735 1.685 RESID 21 (H): HA 4.174 4.174 4.535 -0.361 RESID 21 (H): CA 59.154 59.154 59.115 0.038 RESID 21 (H): CB 31.588 31.588 31.035 0.553 RESID 21 (H): H 7.827 7.827 7.863 -0.036 RESID 22 (C): N 117.510 117.510 117.253 0.257 RESID 22 (C): HA 3.159 3.159 4.279 -1.120 RESID 22 (C): CA 58.221 58.221 61.807 -3.586 RESID 22 (C): CB 37.178 37.178 26.230 10.948 RESID 22 (C): H 8.500 8.500 7.896 0.604 RESID 23 (R): N 116.564 116.564 117.136 -0.572 RESID 23 (R): HA 4.653 4.653 4.730 -0.077 RESID 23 (R): CA 57.028 57.028 56.135 0.893 RESID 23 (R): CB 30.655 30.655 30.104 0.551 RESID 23 (R): H 7.985 7.985 7.543 0.442 RESID 24 (S): N 116.727 116.727 113.606 3.121 RESID 24 (S): HA 4.552 4.552 4.622 -0.070 RESID 24 (S): CA 57.592 57.592 56.025 1.567 RESID 24 (S): CB 65.284 65.284 66.006 -0.722 RESID 24 (S): H 7.435 7.435 7.446 -0.011 RESID 25 (C): N 121.909 121.909 123.234 -1.325 RESID 25 (C): HA 4.636 4.636 4.512 0.124 RESID 25 (C): CA 56.614 56.614 58.589 -1.975 RESID 25 (C): CB 39.273 39.273 25.334 13.939 RESID 25 (C): H 9.000 9.000 8.735 0.265 RESID 26 (H): N 126.609 126.609 125.363 1.246 RESID 26 (H): HA 4.952 4.952 5.192 -0.240 RESID 26 (H): CA 54.722 54.722 53.997 0.725 RESID 26 (H): CB 32.100 32.100 31.736 0.364 RESID 26 (H): H 9.255 9.255 8.752 0.503 RESID 27 (R): N 122.033 122.033 120.879 1.154 RESID 27 (R): HA 4.022 4.022 4.329 -0.307 RESID 27 (R): CA 57.477 57.477 55.698 1.779 RESID 27 (R): CB 29.880 29.880 30.474 -0.594 RESID 27 (R): H 8.314 8.314 8.225 0.089 RESID 28 (G): N 119.213 119.213 112.839 6.374 RESID 28 (G): CA 43.972 43.972 44.630 -0.658 RESID 28 (G): H 8.495 8.495 8.193 0.302 RESID 29 (D): N 121.258 121.258 117.850 3.408 RESID 29 (D): HA 4.264 4.264 4.644 -0.380 RESID 29 (D): CA 57.446 57.446 54.912 2.534 RESID 29 (D): CB 40.438 40.438 41.185 -0.747 RESID 29 (D): H 8.646 8.646 8.592 0.054 RESID 30 (V): N 112.703 112.703 116.711 -4.008 RESID 30 (V): HA 4.223 4.223 4.558 -0.335 RESID 30 (V): CA 61.407 61.407 62.468 -1.062 RESID 30 (V): CB 32.905 32.905 33.886 -0.981 RESID 30 (V): H 8.026 8.026 7.939 0.087 RESID 31 (G): N 109.481 109.481 107.517 1.964 RESID 31 (G): CA 44.366 44.366 45.385 -1.019 RESID 31 (G): H 7.511 7.511 7.707 -0.196 RESID 32 (C): N 121.673 121.673 120.687 0.986 RESID 32 (C): HA 4.946 4.946 5.136 -0.190 RESID 32 (C): CA 54.181 54.181 58.825 -4.644 RESID 32 (C): CB 41.296 41.296 26.577 14.719 RESID 32 (C): H 8.554 8.554 8.602 -0.048 RESID 33 (V): N 119.401 119.401 118.807 0.594 RESID 33 (V): HA 4.795 4.795 4.772 0.023 RESID 33 (V): CA 59.311 59.311 60.091 -0.780 RESID 33 (V): CB 36.480 36.480 35.598 0.882 RESID 33 (V): H 9.025 9.025 9.015 0.010 RESID 34 (R): N 120.394 120.394 116.035 4.359 RESID 34 (R): HA 4.699 4.699 5.005 -0.306 RESID 34 (R): CA 55.192 55.192 54.053 1.139 RESID 34 (R): CB 33.138 33.138 33.553 -0.415 RESID 34 (R): H 8.350 8.350 8.695 -0.345 RESID 35 (C): N 118.098 118.098 118.484 -0.386 RESID 35 (C): HA 6.051 6.051 5.454 0.597 RESID 35 (C): CA 55.277 55.277 57.709 -2.432 RESID 35 (C): CB 44.553 44.553 31.571 12.982 RESID 35 (C): H 8.567 8.567 9.166 -0.599 RESID 36 (S): N 114.009 114.009 115.849 -1.840 RESID 36 (S): HA 4.326 4.326 4.526 -0.200 RESID 36 (S): CA 60.945 60.945 59.918 1.027 RESID 36 (S): CB 64.743 64.743 63.834 0.909 RESID 36 (S): H 7.669 7.669 8.366 -0.697 RESID 37 (N): N 117.050 117.050 116.136 0.914 RESID 37 (N): HA 4.408 4.408 4.909 -0.501 RESID 37 (N): CA 52.086 52.086 52.414 -0.328 RESID 37 (N): CB 41.374 41.374 41.160 0.214 RESID 37 (N): H 7.755 7.755 7.491 0.264 RESID 38 (A): N 123.735 123.735 120.271 3.464 RESID 38 (A): HA 5.162 5.162 4.946 0.216 RESID 38 (A): CA 52.134 52.134 51.556 0.578 RESID 38 (A): CB 19.193 19.193 22.027 -2.834 RESID 38 (A): H 9.323 9.323 8.304 1.019 RESID 39 (Q): N 116.531 116.531 116.393 0.138 RESID 39 (Q): HA 4.313 4.313 4.801 -0.488 RESID 39 (Q): CA 54.749 54.749 54.287 0.462 RESID 39 (Q): CB 33.817 33.817 32.205 1.612 RESID 39 (Q): H 8.746 8.746 8.813 -0.067 RESID 40 (C): N 122.074 122.074 120.458 1.616 RESID 40 (C): HA 5.549 5.549 5.513 0.036 RESID 40 (C): CA 54.413 54.413 57.800 -3.387 RESID 40 (C): CB 40.902 40.902 27.753 13.149 RESID 40 (C): H 8.536 8.536 8.699 -0.163 RESID 41 (T): N 117.753 117.753 115.775 1.978 RESID 41 (T): HA 4.641 4.641 4.661 -0.020 RESID 41 (T): CA 60.550 60.550 60.099 0.451 RESID 41 (T): CB 71.033 71.033 71.666 -0.633 RESID 41 (T): H 9.779 9.779 9.056 0.723 RESID 42 (G): N 105.809 105.809 108.898 -3.089 RESID 42 (G): CA 44.015 44.015 44.959 -0.944 RESID 42 (G): H 8.247 8.247 8.109 0.138 RESID 43 (F): N 123.293 123.293 121.040 2.253 RESID 43 (F): HA 4.298 4.298 4.520 -0.222 RESID 43 (F): CA 60.196 60.196 59.818 0.378 RESID 43 (F): CB 38.650 38.650 39.644 -0.994 RESID 43 (F): H 8.707 8.707 8.945 -0.238 RESID 44 (L): N 120.771 120.771 119.285 1.486 RESID 44 (L): HA 3.848 3.848 4.389 -0.541 RESID 44 (L): CB 40.386 40.386 42.678 -2.292 RESID 44 (L): H 8.645 8.645 7.648 0.997 RESID 45 (G): N 107.545 107.545 108.124 -0.579 RESID 45 (G): CA 47.311 47.311 45.628 1.683 RESID 45 (G): H 7.831 7.831 7.787 0.044 RESID 46 (T): N 104.485 104.485 109.115 -4.630 RESID 46 (T): HA 3.901 3.901 4.199 -0.298 RESID 46 (T): CA 62.180 62.180 62.569 -0.389 RESID 46 (T): CB 70.021 70.021 69.277 0.744 RESID 46 (T): H 6.823 6.823 7.835 -1.012 RESID 47 (T): N 123.300 123.300 118.005 5.295 RESID 47 (T): HA 4.371 4.371 5.032 -0.661 RESID 47 (T): CA 62.843 62.843 61.714 1.129 RESID 47 (T): CB 70.176 70.176 72.312 -2.136 RESID 47 (T): H 8.763 8.763 7.782 0.981 RESID 48 (C): N 128.024 128.024 125.262 2.762 RESID 48 (C): HA 4.973 4.973 4.975 -0.002 RESID 48 (C): CA 55.984 55.984 57.171 -1.187 RESID 48 (C): CB 36.282 36.282 28.323 7.960 RESID 48 (C): H 9.276 9.276 9.017 0.259 RESID 49 (T): N 131.810 131.810 121.639 10.171 RESID 49 (T): HA 4.364 4.364 4.694 -0.330 RESID 49 (T): CA 61.871 61.871 61.620 0.251 RESID 49 (T): CB 69.789 69.789 72.656 -2.867 RESID 49 (T): H 9.194 9.194 8.792 0.402 RESID 50 (C): N 123.835 123.835 121.920 1.915 RESID 50 (C): HA 5.035 5.035 5.076 -0.041 RESID 50 (C): CA 51.880 51.880 58.197 -6.317 RESID 50 (C): CB 34.934 34.934 29.331 5.603 RESID 50 (C): H 8.879 8.879 8.668 0.211 RESID 51 (I): N 123.986 123.986 122.987 0.999 RESID 51 (I): HA 4.143 4.143 4.430 -0.287 RESID 51 (I): CA 59.619 59.619 58.984 0.635 RESID 51 (I): CB 39.380 39.380 39.899 -0.519 RESID 51 (I): H 8.098 8.098 8.916 -0.818 RESID 52 (N): N 126.122 126.122 125.613 0.509 RESID 52 (N): HA 4.716 4.716 4.782 -0.066 RESID 52 (N): CA 52.891 52.891 51.886 1.005 RESID 52 (N): CB 37.913 37.913 37.659 0.254 RESID 52 (N): H 8.323 8.323 8.622 -0.299 RESID 53 (P): HA 4.307 4.307 4.445 -0.138 RESID 53 (P): CA 63.033 63.033 62.618 0.415 RESID 53 (P): CB 35.860 35.860 32.384 3.476 RESID 54 (C): N 123.090 123.090 118.107 4.983 RESID 54 (C): HA 5.736 5.736 5.041 0.695 RESID 54 (C): CA 54.150 54.150 56.749 -2.599 RESID 54 (C): CB 46.154 46.154 27.032 19.122 RESID 54 (C): H 8.865 8.865 8.424 0.441 RESID 55 (P): HA 4.286 4.286 4.482 -0.196 RESID 55 (P): CA 62.258 62.258 62.681 -0.423 RESID 55 (P): CB 32.450 32.450 32.370 0.080 RESID 56 (R): N 117.289 117.289 117.471 -0.182 RESID 56 (R): HA 4.485 4.485 4.473 0.012 RESID 56 (R): CA 56.121 56.121 56.804 -0.683 RESID 56 (R): CB 30.539 30.539 31.236 -0.697 RESID 56 (R): H 7.902 7.902 8.439 -0.537 N HA C CA CB H RESID 4 (P): ----- -0.046 ----- 0.739 0.392 ----- RESID 5 (T): 2.061 0.199 ----- -0.403 0.585 0.141 RESID 6 (R): -4.005 -0.075 ----- -0.215 0.145 -1.015 RESID 7 (R): 1.374 0.149 ----- -1.782 0.642 -0.142 RESID 8 (G): 1.853 ----- ----- 1.498 ----- 1.033 RESID 9 (L): -1.676 -0.282 ----- 1.211 1.248 0.235 RESID 10 (C): 0.045 -0.492 ----- 1.056 17.368 0.928 RESID 11 (V): -1.813 -0.385 ----- -0.129 -0.440 -0.958 RESID 12 (T): -2.134 -0.416 ----- -0.476 -0.217 0.395 RESID 13 (S): -0.464 -0.029 ----- 0.898 -0.852 -0.198 RESID 14 (G): -0.356 ----- ----- -0.174 ----- 0.329 RESID 15 (L): -0.441 -0.275 ----- 0.918 -0.526 -0.169 RESID 16 (T): 1.991 -0.359 ----- 0.914 -0.125 0.188 RESID 17 (A): -0.864 -0.303 ----- 0.212 0.903 -0.115 RESID 18 (C): -0.386 0.024 ----- -2.589 12.404 -0.103 RESID 19 (R): 0.517 -0.628 ----- 1.010 -0.581 0.758 RESID 20 (N): 1.435 -0.382 ----- 0.491 -1.027 0.569 RESID 21 (H): 1.685 -0.361 ----- 0.038 0.553 -0.036 RESID 22 (C): 0.257 -1.120 ----- -3.586 10.948 0.604 RESID 23 (R): -0.572 -0.077 ----- 0.893 0.551 0.442 RESID 24 (S): 3.121 -0.070 ----- 1.567 -0.722 -0.011 RESID 25 (C): -1.325 0.124 ----- -1.975 13.939 0.265 RESID 26 (H): 1.246 -0.240 ----- 0.725 0.364 0.503 RESID 27 (R): 1.154 -0.307 ----- 1.779 -0.594 0.089 RESID 28 (G): 6.374 ----- ----- -0.658 ----- 0.302 RESID 29 (D): 3.408 -0.380 ----- 2.534 -0.747 0.054 RESID 30 (V): -4.008 -0.335 ----- -1.062 -0.981 0.087 RESID 31 (G): 1.964 ----- ----- -1.019 ----- -0.196 RESID 32 (C): 0.986 -0.190 ----- -4.644 14.719 -0.048 RESID 33 (V): 0.594 0.023 ----- -0.780 0.882 0.010 RESID 34 (R): 4.359 -0.306 ----- 1.139 -0.415 -0.345 RESID 35 (C): -0.386 0.597 ----- -2.432 12.982 -0.599 RESID 36 (S): -1.840 -0.200 ----- 1.027 0.909 -0.697 RESID 37 (N): 0.914 -0.501 ----- -0.328 0.214 0.264 RESID 38 (A): 3.464 0.216 ----- 0.578 -2.834 1.019 RESID 39 (Q): 0.138 -0.488 ----- 0.462 1.612 -0.067 RESID 40 (C): 1.616 0.036 ----- -3.387 13.149 -0.163 RESID 41 (T): 1.978 -0.020 ----- 0.451 -0.633 0.723 RESID 42 (G): -3.089 ----- ----- -0.944 ----- 0.138 RESID 43 (F): 2.253 -0.222 ----- 0.378 -0.994 -0.238 RESID 44 (L): 1.486 -0.541 ----- ----- -2.292 0.997 RESID 45 (G): -0.579 ----- ----- 1.683 ----- 0.044 RESID 46 (T): -4.630 -0.298 ----- -0.389 0.744 -1.012 RESID 47 (T): 5.295 -0.661 ----- 1.129 -2.136 0.981 RESID 48 (C): 2.762 -0.002 ----- -1.187 7.960 0.259 RESID 49 (T): 10.171 -0.330 ----- 0.251 -2.867 0.402 RESID 50 (C): 1.915 -0.041 ----- -6.317 5.603 0.211 RESID 51 (I): 0.999 -0.287 ----- 0.635 -0.519 -0.818 RESID 52 (N): 0.509 -0.066 ----- 1.005 0.254 -0.299 RESID 53 (P): ----- -0.138 ----- 0.415 3.476 ----- RESID 54 (C): 4.983 0.695 ----- -2.599 19.122 0.441 RESID 55 (P): ----- -0.196 ----- -0.423 0.080 ----- RESID 56 (R): -0.182 0.012 ----- -0.683 -0.697 -0.537 DATA CS_STAT_INFO N RMS: 2.749 ppm Count: 51 Average Difference: -0.849 +/- 2.640 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 59 Average Difference: 0.148 +/- 0.342 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: 1.726 ppm Count: 53 Average Difference: 0.287 +/- 1.718 ppm DATA CS_STAT_INFO CB RMS: 6.849 ppm Count: 48 Average Difference: -2.953 +/- 6.244 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 51 Average Difference: -0.081 +/- 0.518 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 116.024 1.537 RESID 3 (C): HA 4.820 4.820 5.293 -0.473 RESID 3 (C): CA 52.700 52.700 55.580 -2.880 RESID 3 (C): CB 46.651 46.651 27.114 19.537 RESID 3 (C): H 7.950 7.950 8.014 -0.064 RESID 4 (P): HA 4.505 4.505 4.798 -0.293 RESID 4 (P): CA 63.730 63.730 62.897 0.833 RESID 4 (P): CB 33.299 33.299 32.631 0.668 RESID 5 (T): N 118.207 118.207 116.051 2.156 RESID 5 (T): HA 4.814 4.814 4.663 0.151 RESID 5 (T): CA 61.618 61.618 61.755 -0.138 RESID 5 (T): CB 70.257 70.257 69.855 0.402 RESID 5 (T): H 8.529 8.529 8.303 0.226 RESID 6 (R): N 123.211 123.211 127.305 -4.094 RESID 6 (R): HA 4.528 4.528 4.551 -0.023 RESID 6 (R): CA 54.931 54.931 54.779 0.152 RESID 6 (R): CB 32.752 32.752 31.915 0.838 RESID 6 (R): H 7.693 7.693 8.268 -0.575 RESID 7 (R): N 121.558 121.558 121.941 -0.383 RESID 7 (R): HA 4.666 4.666 4.474 0.192 RESID 7 (R): CA 54.415 54.415 56.494 -2.079 RESID 7 (R): CB 32.673 32.673 31.716 0.957 RESID 7 (R): H 8.450 8.450 8.487 -0.037 RESID 8 (G): N 111.006 111.006 108.683 2.323 RESID 8 (G): CA 46.653 46.653 45.302 1.351 RESID 8 (G): H 9.382 9.382 8.247 1.135 RESID 9 (L): N 119.202 119.202 120.453 -1.251 RESID 9 (L): HA 3.890 3.890 4.061 -0.171 RESID 9 (L): CA 57.754 57.754 56.484 1.270 RESID 9 (L): CB 42.770 42.770 41.694 1.077 RESID 9 (L): H 8.215 8.215 7.893 0.322 RESID 10 (C): N 115.050 115.050 114.430 0.620 RESID 10 (C): HA 3.890 3.890 4.473 -0.583 RESID 10 (C): CA 61.378 61.378 58.956 2.422 RESID 10 (C): CB 42.589 42.589 25.583 17.006 RESID 10 (C): H 9.282 9.282 7.858 1.424 RESID 11 (V): N 117.792 117.792 120.517 -2.725 RESID 11 (V): HA 3.771 3.771 4.030 -0.259 RESID 11 (V): CA 64.508 64.508 64.969 -0.461 RESID 11 (V): CB 32.598 32.598 32.366 0.232 RESID 11 (V): H 7.315 7.315 7.982 -0.667 RESID 12 (T): N 109.816 109.816 111.429 -1.613 RESID 12 (T): HA 4.044 4.044 4.348 -0.304 RESID 12 (T): CA 63.575 63.575 63.241 0.334 RESID 12 (T): CB 69.400 69.400 69.112 0.288 RESID 12 (T): H 8.214 8.214 7.877 0.337 RESID 13 (S): N 114.455 114.455 118.088 -3.633 RESID 13 (S): HA 4.607 4.607 4.494 0.113 RESID 13 (S): CA 59.460 59.460 59.510 -0.050 RESID 13 (S): CB 64.586 64.586 64.007 0.579 RESID 13 (S): H 7.511 7.511 8.589 -1.078 RESID 14 (G): N 109.125 109.125 108.673 0.452 RESID 14 (G): CA 44.324 44.324 44.465 -0.141 RESID 14 (G): H 8.376 8.376 7.454 0.922 RESID 15 (L): N 120.782 120.782 120.075 0.707 RESID 15 (L): HA 3.936 3.936 4.242 -0.306 RESID 15 (L): CA 57.986 57.986 57.264 0.722 RESID 15 (L): CB 41.526 41.526 42.082 -0.556 RESID 15 (L): H 8.469 8.469 8.557 -0.088 RESID 16 (T): N 115.887 115.887 114.338 1.549 RESID 16 (T): HA 3.602 3.602 3.944 -0.342 RESID 16 (T): CA 67.196 67.196 67.059 0.137 RESID 16 (T): CB 68.003 68.003 67.926 0.077 RESID 16 (T): H 8.487 8.487 8.231 0.256 RESID 17 (A): N 122.643 122.643 123.379 -0.736 RESID 17 (A): HA 4.014 4.014 4.346 -0.332 RESID 17 (A): CA 54.841 54.841 54.560 0.281 RESID 17 (A): CB 18.931 18.931 18.074 0.857 RESID 17 (A): H 7.609 7.609 7.656 -0.047 RESID 18 (C): N 118.252 118.252 118.369 -0.117 RESID 18 (C): HA 4.253 4.253 4.250 0.003 RESID 18 (C): CA 58.453 58.453 60.852 -2.399 RESID 18 (C): CB 37.646 37.646 25.268 12.378 RESID 18 (C): H 7.644 7.644 7.740 -0.096 RESID 19 (R): N 120.422 120.422 120.299 0.123 RESID 19 (R): HA 3.475 3.475 4.097 -0.622 RESID 19 (R): CA 60.552 60.552 59.590 0.962 RESID 19 (R): CB 29.801 29.801 30.362 -0.561 RESID 19 (R): H 9.072 9.072 8.375 0.697 RESID 20 (N): N 117.466 117.466 115.919 1.547 RESID 20 (N): HA 4.212 4.212 4.575 -0.363 RESID 20 (N): CA 55.611 55.611 55.205 0.406 RESID 20 (N): CB 37.255 37.255 38.205 -0.950 RESID 20 (N): H 8.411 8.411 7.917 0.494 RESID 21 (H): N 120.420 120.420 118.358 2.062 RESID 21 (H): HA 4.174 4.174 4.570 -0.396 RESID 21 (H): CA 59.154 59.154 59.041 0.113 RESID 21 (H): CB 31.588 31.588 30.991 0.598 RESID 21 (H): H 7.827 7.827 7.741 0.086 RESID 22 (C): N 117.510 117.510 117.826 -0.316 RESID 22 (C): HA 3.159 3.159 4.419 -1.260 RESID 22 (C): CA 58.221 58.221 61.504 -3.283 RESID 22 (C): CB 37.178 37.178 26.410 10.768 RESID 22 (C): H 8.500 8.500 7.863 0.637 RESID 23 (R): N 116.564 116.564 117.193 -0.629 RESID 23 (R): HA 4.653 4.653 4.679 -0.026 RESID 23 (R): CA 57.028 57.028 56.486 0.542 RESID 23 (R): CB 30.655 30.655 30.165 0.490 RESID 23 (R): H 7.985 7.985 7.876 0.109 RESID 24 (S): N 116.727 116.727 113.156 3.571 RESID 24 (S): HA 4.552 4.552 4.569 -0.017 RESID 24 (S): CA 57.592 57.592 56.204 1.388 RESID 24 (S): CB 65.284 65.284 65.483 -0.199 RESID 24 (S): H 7.435 7.435 7.398 0.037 RESID 25 (C): N 121.909 121.909 120.474 1.435 RESID 25 (C): HA 4.636 4.636 4.816 -0.180 RESID 25 (C): CA 56.614 56.614 58.005 -1.391 RESID 25 (C): CB 39.273 39.273 26.132 13.141 RESID 25 (C): H 9.000 9.000 8.826 0.174 RESID 26 (H): N 126.609 126.609 120.458 6.151 RESID 26 (H): HA 4.952 4.952 5.252 -0.300 RESID 26 (H): CA 54.722 54.722 54.363 0.359 RESID 26 (H): CB 32.100 32.100 31.778 0.322 RESID 26 (H): H 9.255 9.255 8.795 0.460 RESID 27 (R): N 122.033 122.033 121.193 0.840 RESID 27 (R): HA 4.022 4.022 4.319 -0.297 RESID 27 (R): CA 57.477 57.477 55.746 1.731 RESID 27 (R): CB 29.880 29.880 30.729 -0.849 RESID 27 (R): H 8.314 8.314 8.185 0.129 RESID 28 (G): N 119.213 119.213 112.923 6.290 RESID 28 (G): CA 43.972 43.972 44.629 -0.657 RESID 28 (G): H 8.495 8.495 7.887 0.608 RESID 29 (D): N 121.258 121.258 118.992 2.266 RESID 29 (D): HA 4.264 4.264 4.629 -0.365 RESID 29 (D): CA 57.446 57.446 55.142 2.304 RESID 29 (D): CB 40.438 40.438 42.398 -1.960 RESID 29 (D): H 8.646 8.646 8.393 0.253 RESID 30 (V): N 112.703 112.703 117.944 -5.241 RESID 30 (V): HA 4.223 4.223 4.268 -0.045 RESID 30 (V): CA 61.407 61.407 61.719 -0.312 RESID 30 (V): CB 32.905 32.905 33.283 -0.379 RESID 30 (V): H 8.026 8.026 7.655 0.371 RESID 31 (G): N 109.481 109.481 106.517 2.964 RESID 31 (G): CA 44.366 44.366 44.806 -0.440 RESID 31 (G): H 7.511 7.511 7.487 0.024 RESID 32 (C): N 121.673 121.673 119.670 2.003 RESID 32 (C): HA 4.946 4.946 5.047 -0.101 RESID 32 (C): CA 54.181 54.181 58.370 -4.189 RESID 32 (C): CB 41.296 41.296 26.407 14.889 RESID 32 (C): H 8.554 8.554 8.464 0.090 RESID 33 (V): N 119.401 119.401 117.179 2.222 RESID 33 (V): HA 4.795 4.795 4.938 -0.143 RESID 33 (V): CA 59.311 59.311 59.576 -0.265 RESID 33 (V): CB 36.480 36.480 35.605 0.875 RESID 33 (V): H 9.025 9.025 8.970 0.055 RESID 34 (R): N 120.394 120.394 115.776 4.618 RESID 34 (R): HA 4.699 4.699 4.995 -0.296 RESID 34 (R): CA 55.192 55.192 54.061 1.131 RESID 34 (R): CB 33.138 33.138 33.543 -0.405 RESID 34 (R): H 8.350 8.350 8.711 -0.361 RESID 35 (C): N 118.098 118.098 118.783 -0.685 RESID 35 (C): HA 6.051 6.051 5.527 0.524 RESID 35 (C): CA 55.277 55.277 57.635 -2.358 RESID 35 (C): CB 44.553 44.553 31.645 12.908 RESID 35 (C): H 8.567 8.567 9.064 -0.497 RESID 36 (S): N 114.009 114.009 115.499 -1.490 RESID 36 (S): HA 4.326 4.326 4.602 -0.276 RESID 36 (S): CA 60.945 60.945 59.667 1.278 RESID 36 (S): CB 64.743 64.743 63.862 0.881 RESID 36 (S): H 7.669 7.669 8.323 -0.654 RESID 37 (N): N 117.050 117.050 116.517 0.533 RESID 37 (N): HA 4.408 4.408 4.975 -0.567 RESID 37 (N): CA 52.086 52.086 52.500 -0.414 RESID 37 (N): CB 41.374 41.374 42.084 -0.710 RESID 37 (N): H 7.755 7.755 7.497 0.258 RESID 38 (A): N 123.735 123.735 120.222 3.513 RESID 38 (A): HA 5.162 5.162 4.968 0.194 RESID 38 (A): CA 52.134 52.134 51.650 0.484 RESID 38 (A): CB 19.193 19.193 22.404 -3.211 RESID 38 (A): H 9.323 9.323 8.313 1.010 RESID 39 (Q): N 116.531 116.531 116.410 0.121 RESID 39 (Q): HA 4.313 4.313 4.722 -0.409 RESID 39 (Q): CA 54.749 54.749 54.476 0.273 RESID 39 (Q): CB 33.817 33.817 32.232 1.585 RESID 39 (Q): H 8.746 8.746 8.793 -0.047 RESID 40 (C): N 122.074 122.074 120.396 1.678 RESID 40 (C): HA 5.549 5.549 5.447 0.102 RESID 40 (C): CA 54.413 54.413 57.824 -3.411 RESID 40 (C): CB 40.902 40.902 27.814 13.088 RESID 40 (C): H 8.536 8.536 8.699 -0.163 RESID 41 (T): N 117.753 117.753 115.615 2.138 RESID 41 (T): HA 4.641 4.641 4.641 -0.000 RESID 41 (T): CA 60.550 60.550 60.081 0.469 RESID 41 (T): CB 71.033 71.033 71.631 -0.598 RESID 41 (T): H 9.779 9.779 8.995 0.784 RESID 42 (G): N 105.809 105.809 108.678 -2.869 RESID 42 (G): CA 44.015 44.015 44.930 -0.915 RESID 42 (G): H 8.247 8.247 8.035 0.212 RESID 43 (F): N 123.293 123.293 121.010 2.283 RESID 43 (F): HA 4.298 4.298 4.519 -0.221 RESID 43 (F): CA 60.196 60.196 59.811 0.385 RESID 43 (F): CB 38.650 38.650 39.555 -0.905 RESID 43 (F): H 8.707 8.707 8.988 -0.281 RESID 44 (L): N 120.771 120.771 118.417 2.354 RESID 44 (L): HA 3.848 3.848 4.339 -0.491 RESID 44 (L): CB 40.386 40.386 42.838 -2.452 RESID 44 (L): H 8.645 8.645 7.814 0.831 RESID 45 (G): N 107.545 107.545 107.650 -0.105 RESID 45 (G): CA 47.311 47.311 45.928 1.383 RESID 45 (G): H 7.831 7.831 7.490 0.341 RESID 46 (T): N 104.485 104.485 109.717 -5.232 RESID 46 (T): HA 3.901 3.901 4.193 -0.292 RESID 46 (T): CA 62.180 62.180 63.191 -1.011 RESID 46 (T): CB 70.021 70.021 69.005 1.016 RESID 46 (T): H 6.823 6.823 7.916 -1.093 RESID 47 (T): N 123.300 123.300 117.859 5.441 RESID 47 (T): HA 4.371 4.371 5.088 -0.717 RESID 47 (T): CA 62.843 62.843 60.979 1.864 RESID 47 (T): CB 70.176 70.176 72.293 -2.117 RESID 47 (T): H 8.763 8.763 7.856 0.907 RESID 48 (C): N 128.024 128.024 124.743 3.281 RESID 48 (C): HA 4.973 4.973 4.875 0.098 RESID 48 (C): CA 55.984 55.984 57.301 -1.317 RESID 48 (C): CB 36.282 36.282 28.761 7.521 RESID 48 (C): H 9.276 9.276 8.622 0.654 RESID 49 (T): N 131.810 131.810 119.439 12.371 RESID 49 (T): HA 4.364 4.364 4.731 -0.367 RESID 49 (T): CA 61.871 61.871 61.465 0.406 RESID 49 (T): CB 69.789 69.789 72.551 -2.762 RESID 49 (T): H 9.194 9.194 8.818 0.376 RESID 50 (C): N 123.835 123.835 121.452 2.383 RESID 50 (C): HA 5.035 5.035 5.109 -0.074 RESID 50 (C): CA 51.880 51.880 58.157 -6.277 RESID 50 (C): CB 34.934 34.934 30.085 4.849 RESID 50 (C): H 8.879 8.879 8.617 0.262 RESID 51 (I): N 123.986 123.986 122.248 1.738 RESID 51 (I): HA 4.143 4.143 4.369 -0.226 RESID 51 (I): CA 59.619 59.619 59.160 0.459 RESID 51 (I): CB 39.380 39.380 40.345 -0.965 RESID 51 (I): H 8.098 8.098 8.808 -0.710 RESID 52 (N): N 126.122 126.122 125.603 0.519 RESID 52 (N): HA 4.716 4.716 4.837 -0.121 RESID 52 (N): CA 52.891 52.891 51.784 1.107 RESID 52 (N): CB 37.913 37.913 37.873 0.040 RESID 52 (N): H 8.323 8.323 8.649 -0.326 RESID 53 (P): HA 4.307 4.307 4.524 -0.217 RESID 53 (P): CA 63.033 63.033 62.500 0.533 RESID 53 (P): CB 35.860 35.860 32.719 3.141 RESID 54 (C): N 123.090 123.090 117.889 5.201 RESID 54 (C): HA 5.736 5.736 5.112 0.624 RESID 54 (C): CA 54.150 54.150 56.828 -2.678 RESID 54 (C): CB 46.154 46.154 26.872 19.282 RESID 54 (C): H 8.865 8.865 8.482 0.383 RESID 55 (P): HA 4.286 4.286 4.463 -0.177 RESID 55 (P): CA 62.258 62.258 62.715 -0.457 RESID 55 (P): CB 32.450 32.450 32.364 0.086 RESID 56 (R): N 117.289 117.289 117.836 -0.547 RESID 56 (R): HA 4.485 4.485 4.513 -0.028 RESID 56 (R): CA 56.121 56.121 56.853 -0.732 RESID 56 (R): CB 30.539 30.539 31.389 -0.850 RESID 56 (R): H 7.902 7.902 8.448 -0.546 N HA C CA CB H RESID 4 (P): ----- -0.293 ----- 0.833 0.668 ----- RESID 5 (T): 2.156 0.151 ----- -0.138 0.402 0.226 RESID 6 (R): -4.094 -0.023 ----- 0.152 0.838 -0.575 RESID 7 (R): -0.383 0.192 ----- -2.079 0.957 -0.037 RESID 8 (G): 2.323 ----- ----- 1.351 ----- 1.135 RESID 9 (L): -1.251 -0.171 ----- 1.270 1.077 0.322 RESID 10 (C): 0.620 -0.583 ----- 2.422 17.006 1.424 RESID 11 (V): -2.725 -0.259 ----- -0.461 0.232 -0.667 RESID 12 (T): -1.613 -0.304 ----- 0.334 0.288 0.337 RESID 13 (S): -3.633 0.113 ----- -0.050 0.579 -1.078 RESID 14 (G): 0.452 ----- ----- -0.141 ----- 0.922 RESID 15 (L): 0.707 -0.306 ----- 0.722 -0.556 -0.088 RESID 16 (T): 1.549 -0.342 ----- 0.137 0.077 0.256 RESID 17 (A): -0.736 -0.332 ----- 0.281 0.857 -0.047 RESID 18 (C): -0.117 0.003 ----- -2.399 12.378 -0.096 RESID 19 (R): 0.123 -0.622 ----- 0.962 -0.561 0.697 RESID 20 (N): 1.547 -0.363 ----- 0.406 -0.950 0.494 RESID 21 (H): 2.062 -0.396 ----- 0.113 0.598 0.086 RESID 22 (C): -0.316 -1.260 ----- -3.283 10.768 0.637 RESID 23 (R): -0.629 -0.026 ----- 0.542 0.490 0.109 RESID 24 (S): 3.571 -0.017 ----- 1.388 -0.199 0.037 RESID 25 (C): 1.435 -0.180 ----- -1.391 13.141 0.174 RESID 26 (H): 6.151 -0.300 ----- 0.359 0.322 0.460 RESID 27 (R): 0.840 -0.297 ----- 1.731 -0.849 0.129 RESID 28 (G): 6.290 ----- ----- -0.657 ----- 0.608 RESID 29 (D): 2.266 -0.365 ----- 2.304 -1.960 0.253 RESID 30 (V): -5.241 -0.045 ----- -0.312 -0.379 0.371 RESID 31 (G): 2.964 ----- ----- -0.440 ----- 0.024 RESID 32 (C): 2.003 -0.101 ----- -4.189 14.889 0.090 RESID 33 (V): 2.222 -0.143 ----- -0.265 0.875 0.055 RESID 34 (R): 4.618 -0.296 ----- 1.131 -0.405 -0.361 RESID 35 (C): -0.685 0.524 ----- -2.358 12.908 -0.497 RESID 36 (S): -1.490 -0.276 ----- 1.278 0.881 -0.654 RESID 37 (N): 0.533 -0.567 ----- -0.414 -0.710 0.258 RESID 38 (A): 3.513 0.194 ----- 0.484 -3.211 1.010 RESID 39 (Q): 0.121 -0.409 ----- 0.273 1.585 -0.047 RESID 40 (C): 1.678 0.102 ----- -3.411 13.088 -0.163 RESID 41 (T): 2.138 -0.000 ----- 0.469 -0.598 0.784 RESID 42 (G): -2.869 ----- ----- -0.915 ----- 0.212 RESID 43 (F): 2.283 -0.221 ----- 0.385 -0.905 -0.281 RESID 44 (L): 2.354 -0.491 ----- ----- -2.452 0.831 RESID 45 (G): -0.105 ----- ----- 1.383 ----- 0.341 RESID 46 (T): -5.232 -0.292 ----- -1.011 1.016 -1.093 RESID 47 (T): 5.441 -0.717 ----- 1.864 -2.117 0.907 RESID 48 (C): 3.281 0.098 ----- -1.317 7.521 0.654 RESID 49 (T): 12.371 -0.367 ----- 0.406 -2.762 0.376 RESID 50 (C): 2.383 -0.074 ----- -6.277 4.849 0.262 RESID 51 (I): 1.738 -0.226 ----- 0.459 -0.965 -0.710 RESID 52 (N): 0.519 -0.121 ----- 1.107 0.040 -0.326 RESID 53 (P): ----- -0.217 ----- 0.533 3.141 ----- RESID 54 (C): 5.201 0.624 ----- -2.678 19.282 0.383 RESID 55 (P): ----- -0.177 ----- -0.457 0.086 ----- RESID 56 (R): -0.547 -0.028 ----- -0.732 -0.850 -0.546 DATA CS_STAT_INFO N RMS: 3.220 ppm Count: 51 Average Difference: -1.124 +/- 3.047 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 59 Average Difference: 0.166 +/- 0.352 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: 1.690 ppm Count: 53 Average Difference: 0.249 +/- 1.687 ppm DATA CS_STAT_INFO CB RMS: 6.743 ppm Count: 48 Average Difference: -2.916 +/- 6.145 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 51 Average Difference: -0.148 +/- 0.539 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 118.191 -0.630 RESID 3 (C): HA 4.820 4.820 5.270 -0.450 RESID 3 (C): CA 52.700 52.700 55.331 -2.631 RESID 3 (C): CB 46.651 46.651 26.396 20.255 RESID 3 (C): H 7.950 7.950 8.476 -0.526 RESID 4 (P): HA 4.505 4.505 4.533 -0.028 RESID 4 (P): CA 63.730 63.730 62.931 0.799 RESID 4 (P): CB 33.299 33.299 32.854 0.445 RESID 5 (T): N 118.207 118.207 115.851 2.356 RESID 5 (T): HA 4.814 4.814 4.666 0.148 RESID 5 (T): CA 61.618 61.618 62.153 -0.535 RESID 5 (T): CB 70.257 70.257 69.900 0.357 RESID 5 (T): H 8.529 8.529 8.391 0.138 RESID 6 (R): N 123.211 123.211 125.708 -2.497 RESID 6 (R): HA 4.528 4.528 4.690 -0.162 RESID 6 (R): CA 54.931 54.931 54.511 0.420 RESID 6 (R): CB 32.752 32.752 32.070 0.682 RESID 6 (R): H 7.693 7.693 8.501 -0.808 RESID 7 (R): N 121.558 121.558 120.638 0.920 RESID 7 (R): HA 4.666 4.666 4.507 0.159 RESID 7 (R): CA 54.415 54.415 56.222 -1.807 RESID 7 (R): CB 32.673 32.673 31.700 0.973 RESID 7 (R): H 8.450 8.450 8.484 -0.034 RESID 8 (G): N 111.006 111.006 108.543 2.463 RESID 8 (G): CA 46.653 46.653 44.739 1.914 RESID 8 (G): H 9.382 9.382 8.226 1.156 RESID 9 (L): N 119.202 119.202 120.706 -1.504 RESID 9 (L): HA 3.890 3.890 4.148 -0.258 RESID 9 (L): CA 57.754 57.754 56.549 1.205 RESID 9 (L): CB 42.770 42.770 41.504 1.266 RESID 9 (L): H 8.215 8.215 7.937 0.278 RESID 10 (C): N 115.050 115.050 115.514 -0.464 RESID 10 (C): HA 3.890 3.890 4.418 -0.528 RESID 10 (C): CA 61.378 61.378 59.810 1.568 RESID 10 (C): CB 42.589 42.589 24.710 17.878 RESID 10 (C): H 9.282 9.282 8.477 0.805 RESID 11 (V): N 117.792 117.792 120.705 -2.913 RESID 11 (V): HA 3.771 3.771 4.228 -0.457 RESID 11 (V): CA 64.508 64.508 64.634 -0.126 RESID 11 (V): CB 32.598 32.598 32.523 0.075 RESID 11 (V): H 7.315 7.315 8.402 -1.087 RESID 12 (T): N 109.816 109.816 112.298 -2.482 RESID 12 (T): HA 4.044 4.044 4.349 -0.305 RESID 12 (T): CA 63.575 63.575 64.190 -0.615 RESID 12 (T): CB 69.400 69.400 69.318 0.082 RESID 12 (T): H 8.214 8.214 7.828 0.386 RESID 13 (S): N 114.455 114.455 115.211 -0.756 RESID 13 (S): HA 4.607 4.607 4.570 0.037 RESID 13 (S): CA 59.460 59.460 58.478 0.981 RESID 13 (S): CB 64.586 64.586 64.242 0.344 RESID 13 (S): H 7.511 7.511 7.669 -0.158 RESID 14 (G): N 109.125 109.125 109.962 -0.837 RESID 14 (G): CA 44.324 44.324 44.567 -0.243 RESID 14 (G): H 8.376 8.376 8.082 0.294 RESID 15 (L): N 120.782 120.782 121.534 -0.752 RESID 15 (L): HA 3.936 3.936 4.200 -0.264 RESID 15 (L): CA 57.986 57.986 57.287 0.699 RESID 15 (L): CB 41.526 41.526 42.100 -0.574 RESID 15 (L): H 8.469 8.469 8.732 -0.263 RESID 16 (T): N 115.887 115.887 114.255 1.632 RESID 16 (T): HA 3.602 3.602 3.918 -0.316 RESID 16 (T): CA 67.196 67.196 66.593 0.603 RESID 16 (T): CB 68.003 68.003 68.290 -0.287 RESID 16 (T): H 8.487 8.487 8.179 0.308 RESID 17 (A): N 122.643 122.643 123.197 -0.554 RESID 17 (A): HA 4.014 4.014 4.317 -0.303 RESID 17 (A): CA 54.841 54.841 54.521 0.320 RESID 17 (A): CB 18.931 18.931 18.035 0.896 RESID 17 (A): H 7.609 7.609 7.704 -0.095 RESID 18 (C): N 118.252 118.252 118.428 -0.176 RESID 18 (C): HA 4.253 4.253 4.211 0.042 RESID 18 (C): CA 58.453 58.453 61.029 -2.576 RESID 18 (C): CB 37.646 37.646 25.244 12.402 RESID 18 (C): H 7.644 7.644 7.761 -0.117 RESID 19 (R): N 120.422 120.422 120.367 0.055 RESID 19 (R): HA 3.475 3.475 4.086 -0.611 RESID 19 (R): CA 60.552 60.552 59.583 0.969 RESID 19 (R): CB 29.801 29.801 30.379 -0.578 RESID 19 (R): H 9.072 9.072 8.408 0.664 RESID 20 (N): N 117.466 117.466 116.259 1.207 RESID 20 (N): HA 4.212 4.212 4.544 -0.332 RESID 20 (N): CA 55.611 55.611 55.402 0.209 RESID 20 (N): CB 37.255 37.255 38.168 -0.913 RESID 20 (N): H 8.411 8.411 8.051 0.360 RESID 21 (H): N 120.420 120.420 118.045 2.375 RESID 21 (H): HA 4.174 4.174 4.715 -0.541 RESID 21 (H): CA 59.154 59.154 59.124 0.030 RESID 21 (H): CB 31.588 31.588 30.677 0.911 RESID 21 (H): H 7.827 7.827 7.647 0.180 RESID 22 (C): N 117.510 117.510 117.883 -0.373 RESID 22 (C): HA 3.159 3.159 4.296 -1.137 RESID 22 (C): CA 58.221 58.221 61.724 -3.503 RESID 22 (C): CB 37.178 37.178 26.393 10.785 RESID 22 (C): H 8.500 8.500 7.815 0.685 RESID 23 (R): N 116.564 116.564 117.105 -0.541 RESID 23 (R): HA 4.653 4.653 4.615 0.038 RESID 23 (R): CA 57.028 57.028 56.133 0.895 RESID 23 (R): CB 30.655 30.655 30.306 0.349 RESID 23 (R): H 7.985 7.985 7.859 0.126 RESID 24 (S): N 116.727 116.727 112.681 4.046 RESID 24 (S): HA 4.552 4.552 4.624 -0.072 RESID 24 (S): CA 57.592 57.592 55.920 1.672 RESID 24 (S): CB 65.284 65.284 66.050 -0.766 RESID 24 (S): H 7.435 7.435 7.430 0.005 RESID 25 (C): N 121.909 121.909 121.088 0.821 RESID 25 (C): HA 4.636 4.636 4.812 -0.176 RESID 25 (C): CA 56.614 56.614 58.557 -1.944 RESID 25 (C): CB 39.273 39.273 26.059 13.214 RESID 25 (C): H 9.000 9.000 8.923 0.077 RESID 26 (H): N 126.609 126.609 120.694 5.915 RESID 26 (H): HA 4.952 4.952 5.143 -0.191 RESID 26 (H): CA 54.722 54.722 54.163 0.559 RESID 26 (H): CB 32.100 32.100 31.708 0.392 RESID 26 (H): H 9.255 9.255 8.831 0.424 RESID 27 (R): N 122.033 122.033 121.468 0.565 RESID 27 (R): HA 4.022 4.022 4.300 -0.278 RESID 27 (R): CA 57.477 57.477 55.511 1.966 RESID 27 (R): CB 29.880 29.880 30.174 -0.294 RESID 27 (R): H 8.314 8.314 8.258 0.056 RESID 28 (G): N 119.213 119.213 114.322 4.891 RESID 28 (G): CA 43.972 43.972 44.705 -0.733 RESID 28 (G): H 8.495 8.495 8.082 0.412 RESID 29 (D): N 121.258 121.258 118.272 2.986 RESID 29 (D): HA 4.264 4.264 4.595 -0.331 RESID 29 (D): CA 57.446 57.446 55.873 1.573 RESID 29 (D): CB 40.438 40.438 41.107 -0.669 RESID 29 (D): H 8.646 8.646 8.282 0.364 RESID 30 (V): N 112.703 112.703 117.048 -4.345 RESID 30 (V): HA 4.223 4.223 4.271 -0.048 RESID 30 (V): CA 61.407 61.407 61.495 -0.088 RESID 30 (V): CB 32.905 32.905 33.063 -0.158 RESID 30 (V): H 8.026 8.026 7.699 0.327 RESID 31 (G): N 109.481 109.481 107.271 2.210 RESID 31 (G): CA 44.366 44.366 44.993 -0.627 RESID 31 (G): H 7.511 7.511 7.501 0.010 RESID 32 (C): N 121.673 121.673 120.904 0.769 RESID 32 (C): HA 4.946 4.946 5.134 -0.188 RESID 32 (C): CA 54.181 54.181 58.764 -4.583 RESID 32 (C): CB 41.296 41.296 26.191 15.105 RESID 32 (C): H 8.554 8.554 8.592 -0.038 RESID 33 (V): N 119.401 119.401 118.319 1.082 RESID 33 (V): HA 4.795 4.795 4.961 -0.166 RESID 33 (V): CA 59.311 59.311 59.605 -0.294 RESID 33 (V): CB 36.480 36.480 35.289 1.191 RESID 33 (V): H 9.025 9.025 9.084 -0.059 RESID 34 (R): N 120.394 120.394 115.664 4.730 RESID 34 (R): HA 4.699 4.699 4.961 -0.262 RESID 34 (R): CA 55.192 55.192 54.246 0.946 RESID 34 (R): CB 33.138 33.138 33.248 -0.110 RESID 34 (R): H 8.350 8.350 8.687 -0.337 RESID 35 (C): N 118.098 118.098 118.592 -0.494 RESID 35 (C): HA 6.051 6.051 5.506 0.545 RESID 35 (C): CA 55.277 55.277 57.650 -2.373 RESID 35 (C): CB 44.553 44.553 31.652 12.901 RESID 35 (C): H 8.567 8.567 9.044 -0.477 RESID 36 (S): N 114.009 114.009 115.827 -1.818 RESID 36 (S): HA 4.326 4.326 4.550 -0.224 RESID 36 (S): CA 60.945 60.945 59.655 1.290 RESID 36 (S): CB 64.743 64.743 63.905 0.838 RESID 36 (S): H 7.669 7.669 8.359 -0.690 RESID 37 (N): N 117.050 117.050 115.986 1.064 RESID 37 (N): HA 4.408 4.408 4.906 -0.498 RESID 37 (N): CA 52.086 52.086 52.333 -0.247 RESID 37 (N): CB 41.374 41.374 41.150 0.224 RESID 37 (N): H 7.755 7.755 7.475 0.280 RESID 38 (A): N 123.735 123.735 120.187 3.548 RESID 38 (A): HA 5.162 5.162 4.941 0.221 RESID 38 (A): CA 52.134 52.134 51.504 0.630 RESID 38 (A): CB 19.193 19.193 22.023 -2.830 RESID 38 (A): H 9.323 9.323 8.293 1.030 RESID 39 (Q): N 116.531 116.531 117.414 -0.883 RESID 39 (Q): HA 4.313 4.313 4.717 -0.404 RESID 39 (Q): CA 54.749 54.749 54.167 0.582 RESID 39 (Q): CB 33.817 33.817 32.084 1.733 RESID 39 (Q): H 8.746 8.746 8.986 -0.240 RESID 40 (C): N 122.074 122.074 120.129 1.945 RESID 40 (C): HA 5.549 5.549 5.492 0.057 RESID 40 (C): CA 54.413 54.413 57.707 -3.294 RESID 40 (C): CB 40.902 40.902 28.538 12.364 RESID 40 (C): H 8.536 8.536 8.699 -0.163 RESID 41 (T): N 117.753 117.753 114.820 2.933 RESID 41 (T): HA 4.641 4.641 4.601 0.040 RESID 41 (T): CA 60.550 60.550 60.156 0.395 RESID 41 (T): CB 71.033 71.033 71.111 -0.077 RESID 41 (T): H 9.779 9.779 8.988 0.791 RESID 42 (G): N 105.809 105.809 108.088 -2.279 RESID 42 (G): CA 44.015 44.015 44.921 -0.906 RESID 42 (G): H 8.247 8.247 8.179 0.068 RESID 43 (F): N 123.293 123.293 120.824 2.469 RESID 43 (F): HA 4.298 4.298 4.563 -0.265 RESID 43 (F): CA 60.196 60.196 59.434 0.763 RESID 43 (F): CB 38.650 38.650 39.483 -0.833 RESID 43 (F): H 8.707 8.707 8.877 -0.170 RESID 44 (L): N 120.771 120.771 117.468 3.303 RESID 44 (L): HA 3.848 3.848 4.363 -0.515 RESID 44 (L): CB 40.386 40.386 43.049 -2.663 RESID 44 (L): H 8.645 8.645 7.727 0.918 RESID 45 (G): N 107.545 107.545 108.131 -0.586 RESID 45 (G): CA 47.311 47.311 45.960 1.351 RESID 45 (G): H 7.831 7.831 7.531 0.300 RESID 46 (T): N 104.485 104.485 109.160 -4.675 RESID 46 (T): HA 3.901 3.901 4.128 -0.227 RESID 46 (T): CA 62.180 62.180 63.063 -0.883 RESID 46 (T): CB 70.021 70.021 69.438 0.583 RESID 46 (T): H 6.823 6.823 7.835 -1.012 RESID 47 (T): N 123.300 123.300 117.211 6.089 RESID 47 (T): HA 4.371 4.371 5.190 -0.819 RESID 47 (T): CA 62.843 62.843 60.850 1.993 RESID 47 (T): CB 70.176 70.176 72.267 -2.091 RESID 47 (T): H 8.763 8.763 7.669 1.094 RESID 48 (C): N 128.024 128.024 124.130 3.894 RESID 48 (C): HA 4.973 4.973 4.968 0.005 RESID 48 (C): CA 55.984 55.984 57.066 -1.082 RESID 48 (C): CB 36.282 36.282 28.929 7.353 RESID 48 (C): H 9.276 9.276 8.621 0.655 RESID 49 (T): N 131.810 131.810 121.187 10.623 RESID 49 (T): HA 4.364 4.364 4.751 -0.387 RESID 49 (T): CA 61.871 61.871 61.728 0.143 RESID 49 (T): CB 69.789 69.789 72.750 -2.961 RESID 49 (T): H 9.194 9.194 8.880 0.314 RESID 50 (C): N 123.835 123.835 121.468 2.367 RESID 50 (C): HA 5.035 5.035 5.106 -0.071 RESID 50 (C): CA 51.880 51.880 58.178 -6.298 RESID 50 (C): CB 34.934 34.934 30.044 4.890 RESID 50 (C): H 8.879 8.879 8.628 0.251 RESID 51 (I): N 123.986 123.986 122.299 1.687 RESID 51 (I): HA 4.143 4.143 4.366 -0.223 RESID 51 (I): CA 59.619 59.619 59.178 0.441 RESID 51 (I): CB 39.380 39.380 40.027 -0.647 RESID 51 (I): H 8.098 8.098 8.864 -0.766 RESID 52 (N): N 126.122 126.122 125.444 0.678 RESID 52 (N): HA 4.716 4.716 4.857 -0.141 RESID 52 (N): CA 52.891 52.891 51.676 1.215 RESID 52 (N): CB 37.913 37.913 37.893 0.020 RESID 52 (N): H 8.323 8.323 8.641 -0.318 RESID 53 (P): HA 4.307 4.307 4.533 -0.226 RESID 53 (P): CA 63.033 63.033 62.461 0.572 RESID 53 (P): CB 35.860 35.860 32.727 3.133 RESID 54 (C): N 123.090 123.090 117.929 5.161 RESID 54 (C): HA 5.736 5.736 5.114 0.622 RESID 54 (C): CA 54.150 54.150 56.811 -2.661 RESID 54 (C): CB 46.154 46.154 26.847 19.307 RESID 54 (C): H 8.865 8.865 8.476 0.389 RESID 55 (P): HA 4.286 4.286 4.451 -0.165 RESID 55 (P): CA 62.258 62.258 62.737 -0.479 RESID 55 (P): CB 32.450 32.450 32.354 0.096 RESID 56 (R): N 117.289 117.289 118.131 -0.842 RESID 56 (R): HA 4.485 4.485 4.417 0.068 RESID 56 (R): CA 56.121 56.121 56.836 -0.715 RESID 56 (R): CB 30.539 30.539 31.213 -0.674 RESID 56 (R): H 7.902 7.902 8.417 -0.515 N HA C CA CB H RESID 4 (P): ----- -0.028 ----- 0.799 0.445 ----- RESID 5 (T): 2.356 0.148 ----- -0.535 0.357 0.138 RESID 6 (R): -2.497 -0.162 ----- 0.420 0.682 -0.808 RESID 7 (R): 0.920 0.159 ----- -1.807 0.973 -0.034 RESID 8 (G): 2.463 ----- ----- 1.914 ----- 1.156 RESID 9 (L): -1.504 -0.258 ----- 1.205 1.266 0.278 RESID 10 (C): -0.464 -0.528 ----- 1.568 17.878 0.805 RESID 11 (V): -2.913 -0.457 ----- -0.126 0.075 -1.087 RESID 12 (T): -2.482 -0.305 ----- -0.615 0.082 0.386 RESID 13 (S): -0.756 0.037 ----- 0.981 0.344 -0.158 RESID 14 (G): -0.837 ----- ----- -0.243 ----- 0.294 RESID 15 (L): -0.752 -0.264 ----- 0.699 -0.574 -0.263 RESID 16 (T): 1.632 -0.316 ----- 0.603 -0.287 0.308 RESID 17 (A): -0.554 -0.303 ----- 0.320 0.896 -0.095 RESID 18 (C): -0.176 0.042 ----- -2.576 12.402 -0.117 RESID 19 (R): 0.055 -0.611 ----- 0.969 -0.578 0.664 RESID 20 (N): 1.207 -0.332 ----- 0.209 -0.913 0.360 RESID 21 (H): 2.375 -0.541 ----- 0.030 0.911 0.180 RESID 22 (C): -0.373 -1.137 ----- -3.503 10.785 0.685 RESID 23 (R): -0.541 0.038 ----- 0.895 0.349 0.126 RESID 24 (S): 4.046 -0.072 ----- 1.672 -0.766 0.005 RESID 25 (C): 0.821 -0.176 ----- -1.944 13.214 0.077 RESID 26 (H): 5.915 -0.191 ----- 0.559 0.392 0.424 RESID 27 (R): 0.565 -0.278 ----- 1.966 -0.294 0.056 RESID 28 (G): 4.891 ----- ----- -0.733 ----- 0.412 RESID 29 (D): 2.986 -0.331 ----- 1.573 -0.669 0.364 RESID 30 (V): -4.345 -0.048 ----- -0.088 -0.158 0.327 RESID 31 (G): 2.210 ----- ----- -0.627 ----- 0.010 RESID 32 (C): 0.769 -0.188 ----- -4.583 15.105 -0.038 RESID 33 (V): 1.082 -0.166 ----- -0.294 1.191 -0.059 RESID 34 (R): 4.730 -0.262 ----- 0.946 -0.110 -0.337 RESID 35 (C): -0.494 0.545 ----- -2.373 12.901 -0.477 RESID 36 (S): -1.818 -0.224 ----- 1.290 0.838 -0.690 RESID 37 (N): 1.064 -0.498 ----- -0.247 0.224 0.280 RESID 38 (A): 3.548 0.221 ----- 0.630 -2.830 1.030 RESID 39 (Q): -0.883 -0.404 ----- 0.582 1.733 -0.240 RESID 40 (C): 1.945 0.057 ----- -3.294 12.364 -0.163 RESID 41 (T): 2.933 0.040 ----- 0.395 -0.077 0.791 RESID 42 (G): -2.279 ----- ----- -0.906 ----- 0.068 RESID 43 (F): 2.469 -0.265 ----- 0.763 -0.833 -0.170 RESID 44 (L): 3.303 -0.515 ----- ----- -2.663 0.918 RESID 45 (G): -0.586 ----- ----- 1.351 ----- 0.300 RESID 46 (T): -4.675 -0.227 ----- -0.883 0.583 -1.012 RESID 47 (T): 6.089 -0.819 ----- 1.993 -2.091 1.094 RESID 48 (C): 3.894 0.005 ----- -1.082 7.353 0.655 RESID 49 (T): 10.623 -0.387 ----- 0.143 -2.961 0.314 RESID 50 (C): 2.367 -0.071 ----- -6.298 4.890 0.251 RESID 51 (I): 1.687 -0.223 ----- 0.441 -0.647 -0.766 RESID 52 (N): 0.678 -0.141 ----- 1.215 0.020 -0.318 RESID 53 (P): ----- -0.226 ----- 0.572 3.133 ----- RESID 54 (C): 5.161 0.622 ----- -2.661 19.307 0.389 RESID 55 (P): ----- -0.165 ----- -0.479 0.096 ----- RESID 56 (R): -0.842 0.068 ----- -0.715 -0.674 -0.515 DATA CS_STAT_INFO N RMS: 2.996 ppm Count: 51 Average Difference: -1.066 +/- 2.828 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 59 Average Difference: 0.168 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.715 ppm Count: 53 Average Difference: 0.237 +/- 1.715 ppm DATA CS_STAT_INFO CB RMS: 6.810 ppm Count: 48 Average Difference: -2.998 +/- 6.179 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 51 Average Difference: -0.103 +/- 0.516 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 116.815 0.746 RESID 3 (C): HA 4.820 4.820 5.311 -0.491 RESID 3 (C): CA 52.700 52.700 55.053 -2.353 RESID 3 (C): CB 46.651 46.651 26.403 20.248 RESID 3 (C): H 7.950 7.950 7.979 -0.029 RESID 4 (P): HA 4.505 4.505 4.600 -0.095 RESID 4 (P): CA 63.730 63.730 62.849 0.881 RESID 4 (P): CB 33.299 33.299 32.681 0.618 RESID 5 (T): N 118.207 118.207 116.104 2.103 RESID 5 (T): HA 4.814 4.814 4.637 0.177 RESID 5 (T): CA 61.618 61.618 61.815 -0.197 RESID 5 (T): CB 70.257 70.257 69.723 0.534 RESID 5 (T): H 8.529 8.529 8.371 0.158 RESID 6 (R): N 123.211 123.211 127.031 -3.820 RESID 6 (R): HA 4.528 4.528 4.583 -0.055 RESID 6 (R): CA 54.931 54.931 55.129 -0.198 RESID 6 (R): CB 32.752 32.752 32.641 0.112 RESID 6 (R): H 7.693 7.693 8.645 -0.952 RESID 7 (R): N 121.558 121.558 119.989 1.569 RESID 7 (R): HA 4.666 4.666 4.496 0.170 RESID 7 (R): CA 54.415 54.415 56.286 -1.871 RESID 7 (R): CB 32.673 32.673 32.005 0.668 RESID 7 (R): H 8.450 8.450 8.551 -0.101 RESID 8 (G): N 111.006 111.006 109.088 1.918 RESID 8 (G): CA 46.653 46.653 45.132 1.521 RESID 8 (G): H 9.382 9.382 8.309 1.073 RESID 9 (L): N 119.202 119.202 121.063 -1.861 RESID 9 (L): HA 3.890 3.890 4.114 -0.224 RESID 9 (L): CA 57.754 57.754 56.596 1.158 RESID 9 (L): CB 42.770 42.770 41.421 1.349 RESID 9 (L): H 8.215 8.215 7.956 0.259 RESID 10 (C): N 115.050 115.050 115.784 -0.734 RESID 10 (C): HA 3.890 3.890 4.216 -0.326 RESID 10 (C): CA 61.378 61.378 60.895 0.483 RESID 10 (C): CB 42.589 42.589 25.515 17.074 RESID 10 (C): H 9.282 9.282 8.360 0.922 RESID 11 (V): N 117.792 117.792 120.019 -2.227 RESID 11 (V): HA 3.771 3.771 4.257 -0.486 RESID 11 (V): CA 64.508 64.508 64.338 0.170 RESID 11 (V): CB 32.598 32.598 32.318 0.280 RESID 11 (V): H 7.315 7.315 8.286 -0.971 RESID 12 (T): N 109.816 109.816 112.033 -2.217 RESID 12 (T): HA 4.044 4.044 4.393 -0.349 RESID 12 (T): CA 63.575 63.575 63.753 -0.178 RESID 12 (T): CB 69.400 69.400 70.043 -0.643 RESID 12 (T): H 8.214 8.214 7.847 0.367 RESID 13 (S): N 114.455 114.455 115.816 -1.361 RESID 13 (S): HA 4.607 4.607 4.634 -0.027 RESID 13 (S): CA 59.460 59.460 58.601 0.859 RESID 13 (S): CB 64.586 64.586 65.733 -1.147 RESID 13 (S): H 7.511 7.511 7.781 -0.270 RESID 14 (G): N 109.125 109.125 109.491 -0.366 RESID 14 (G): CA 44.324 44.324 44.489 -0.165 RESID 14 (G): H 8.376 8.376 8.074 0.302 RESID 15 (L): N 120.782 120.782 121.643 -0.861 RESID 15 (L): HA 3.936 3.936 4.192 -0.256 RESID 15 (L): CA 57.986 57.986 57.361 0.625 RESID 15 (L): CB 41.526 41.526 41.960 -0.434 RESID 15 (L): H 8.469 8.469 8.703 -0.234 RESID 16 (T): N 115.887 115.887 114.316 1.571 RESID 16 (T): HA 3.602 3.602 3.948 -0.346 RESID 16 (T): CA 67.196 67.196 67.040 0.156 RESID 16 (T): CB 68.003 68.003 67.976 0.027 RESID 16 (T): H 8.487 8.487 8.238 0.249 RESID 17 (A): N 122.643 122.643 123.334 -0.691 RESID 17 (A): HA 4.014 4.014 4.328 -0.314 RESID 17 (A): CA 54.841 54.841 54.505 0.336 RESID 17 (A): CB 18.931 18.931 18.077 0.854 RESID 17 (A): H 7.609 7.609 7.702 -0.093 RESID 18 (C): N 118.252 118.252 118.359 -0.107 RESID 18 (C): HA 4.253 4.253 4.225 0.028 RESID 18 (C): CA 58.453 58.453 60.850 -2.397 RESID 18 (C): CB 37.646 37.646 25.267 12.379 RESID 18 (C): H 7.644 7.644 7.710 -0.066 RESID 19 (R): N 120.422 120.422 119.923 0.499 RESID 19 (R): HA 3.475 3.475 4.116 -0.641 RESID 19 (R): CA 60.552 60.552 59.479 1.073 RESID 19 (R): CB 29.801 29.801 30.337 -0.536 RESID 19 (R): H 9.072 9.072 8.370 0.702 RESID 20 (N): N 117.466 117.466 116.090 1.376 RESID 20 (N): HA 4.212 4.212 4.616 -0.404 RESID 20 (N): CA 55.611 55.611 54.977 0.634 RESID 20 (N): CB 37.255 37.255 38.377 -1.122 RESID 20 (N): H 8.411 8.411 7.831 0.580 RESID 21 (H): N 120.420 120.420 118.182 2.238 RESID 21 (H): HA 4.174 4.174 4.524 -0.350 RESID 21 (H): CA 59.154 59.154 59.436 -0.282 RESID 21 (H): CB 31.588 31.588 30.665 0.923 RESID 21 (H): H 7.827 7.827 7.703 0.124 RESID 22 (C): N 117.510 117.510 117.445 0.065 RESID 22 (C): HA 3.159 3.159 4.295 -1.136 RESID 22 (C): CA 58.221 58.221 61.678 -3.457 RESID 22 (C): CB 37.178 37.178 26.427 10.751 RESID 22 (C): H 8.500 8.500 7.935 0.565 RESID 23 (R): N 116.564 116.564 118.792 -2.228 RESID 23 (R): HA 4.653 4.653 4.747 -0.094 RESID 23 (R): CA 57.028 57.028 56.528 0.500 RESID 23 (R): CB 30.655 30.655 30.403 0.252 RESID 23 (R): H 7.985 7.985 7.884 0.101 RESID 24 (S): N 116.727 116.727 113.269 3.458 RESID 24 (S): HA 4.552 4.552 4.629 -0.077 RESID 24 (S): CA 57.592 57.592 56.560 1.032 RESID 24 (S): CB 65.284 65.284 67.278 -1.994 RESID 24 (S): H 7.435 7.435 7.368 0.067 RESID 25 (C): N 121.909 121.909 120.505 1.404 RESID 25 (C): HA 4.636 4.636 4.774 -0.138 RESID 25 (C): CA 56.614 56.614 58.531 -1.917 RESID 25 (C): CB 39.273 39.273 26.017 13.256 RESID 25 (C): H 9.000 9.000 8.848 0.152 RESID 26 (H): N 126.609 126.609 120.131 6.478 RESID 26 (H): HA 4.952 4.952 5.200 -0.248 RESID 26 (H): CA 54.722 54.722 54.312 0.410 RESID 26 (H): CB 32.100 32.100 31.794 0.306 RESID 26 (H): H 9.255 9.255 8.820 0.435 RESID 27 (R): N 122.033 122.033 120.967 1.066 RESID 27 (R): HA 4.022 4.022 4.350 -0.328 RESID 27 (R): CA 57.477 57.477 55.376 2.101 RESID 27 (R): CB 29.880 29.880 30.847 -0.967 RESID 27 (R): H 8.314 8.314 8.248 0.066 RESID 28 (G): N 119.213 119.213 113.427 5.786 RESID 28 (G): CA 43.972 43.972 44.586 -0.614 RESID 28 (G): H 8.495 8.495 7.940 0.555 RESID 29 (D): N 121.258 121.258 118.347 2.911 RESID 29 (D): HA 4.264 4.264 4.668 -0.404 RESID 29 (D): CA 57.446 57.446 55.055 2.391 RESID 29 (D): CB 40.438 40.438 41.310 -0.872 RESID 29 (D): H 8.646 8.646 8.265 0.381 RESID 30 (V): N 112.703 112.703 117.802 -5.099 RESID 30 (V): HA 4.223 4.223 4.293 -0.070 RESID 30 (V): CA 61.407 61.407 61.768 -0.361 RESID 30 (V): CB 32.905 32.905 33.171 -0.266 RESID 30 (V): H 8.026 8.026 7.579 0.447 RESID 31 (G): N 109.481 109.481 106.989 2.492 RESID 31 (G): CA 44.366 44.366 45.008 -0.642 RESID 31 (G): H 7.511 7.511 7.583 -0.072 RESID 32 (C): N 121.673 121.673 120.843 0.830 RESID 32 (C): HA 4.946 4.946 5.201 -0.255 RESID 32 (C): CA 54.181 54.181 58.495 -4.314 RESID 32 (C): CB 41.296 41.296 26.738 14.558 RESID 32 (C): H 8.554 8.554 8.565 -0.011 RESID 33 (V): N 119.401 119.401 117.970 1.431 RESID 33 (V): HA 4.795 4.795 4.910 -0.115 RESID 33 (V): CA 59.311 59.311 59.737 -0.426 RESID 33 (V): CB 36.480 36.480 35.273 1.207 RESID 33 (V): H 9.025 9.025 9.065 -0.040 RESID 34 (R): N 120.394 120.394 115.682 4.712 RESID 34 (R): HA 4.699 4.699 4.916 -0.217 RESID 34 (R): CA 55.192 55.192 54.233 0.959 RESID 34 (R): CB 33.138 33.138 33.234 -0.096 RESID 34 (R): H 8.350 8.350 8.705 -0.355 RESID 35 (C): N 118.098 118.098 118.460 -0.362 RESID 35 (C): HA 6.051 6.051 5.416 0.635 RESID 35 (C): CA 55.277 55.277 57.503 -2.226 RESID 35 (C): CB 44.553 44.553 31.964 12.589 RESID 35 (C): H 8.567 8.567 9.041 -0.474 RESID 36 (S): N 114.009 114.009 116.255 -2.246 RESID 36 (S): HA 4.326 4.326 4.549 -0.223 RESID 36 (S): CA 60.945 60.945 59.948 0.997 RESID 36 (S): CB 64.743 64.743 64.508 0.235 RESID 36 (S): H 7.669 7.669 8.477 -0.808 RESID 37 (N): N 117.050 117.050 116.334 0.716 RESID 37 (N): HA 4.408 4.408 4.854 -0.446 RESID 37 (N): CA 52.086 52.086 52.681 -0.595 RESID 37 (N): CB 41.374 41.374 40.405 0.969 RESID 37 (N): H 7.755 7.755 7.459 0.296 RESID 38 (A): N 123.735 123.735 120.396 3.339 RESID 38 (A): HA 5.162 5.162 4.941 0.221 RESID 38 (A): CA 52.134 52.134 51.505 0.628 RESID 38 (A): CB 19.193 19.193 22.026 -2.833 RESID 38 (A): H 9.323 9.323 8.322 1.001 RESID 39 (Q): N 116.531 116.531 116.630 -0.099 RESID 39 (Q): HA 4.313 4.313 4.730 -0.417 RESID 39 (Q): CA 54.749 54.749 54.403 0.346 RESID 39 (Q): CB 33.817 33.817 32.408 1.409 RESID 39 (Q): H 8.746 8.746 9.018 -0.272 RESID 40 (C): N 122.074 122.074 121.243 0.831 RESID 40 (C): HA 5.549 5.549 5.582 -0.033 RESID 40 (C): CA 54.413 54.413 57.202 -2.789 RESID 40 (C): CB 40.902 40.902 29.015 11.887 RESID 40 (C): H 8.536 8.536 8.624 -0.088 RESID 41 (T): N 117.753 117.753 120.482 -2.729 RESID 41 (T): HA 4.641 4.641 4.622 0.019 RESID 41 (T): CA 60.550 60.550 60.166 0.384 RESID 41 (T): CB 71.033 71.033 71.344 -0.312 RESID 41 (T): H 9.779 9.779 9.100 0.679 RESID 42 (G): N 105.809 105.809 107.727 -1.918 RESID 42 (G): CA 44.015 44.015 44.856 -0.841 RESID 42 (G): H 8.247 8.247 8.204 0.043 RESID 43 (F): N 123.293 123.293 120.647 2.646 RESID 43 (F): HA 4.298 4.298 4.554 -0.256 RESID 43 (F): CA 60.196 60.196 59.558 0.638 RESID 43 (F): CB 38.650 38.650 39.570 -0.920 RESID 43 (F): H 8.707 8.707 8.863 -0.156 RESID 44 (L): N 120.771 120.771 119.276 1.495 RESID 44 (L): HA 3.848 3.848 4.429 -0.581 RESID 44 (L): CB 40.386 40.386 43.369 -2.983 RESID 44 (L): H 8.645 8.645 7.449 1.196 RESID 45 (G): N 107.545 107.545 109.906 -2.361 RESID 45 (G): CA 47.311 47.311 45.400 1.911 RESID 45 (G): H 7.831 7.831 7.803 0.028 RESID 46 (T): N 104.485 104.485 110.636 -6.151 RESID 46 (T): HA 3.901 3.901 4.533 -0.632 RESID 46 (T): CA 62.180 62.180 61.819 0.361 RESID 46 (T): CB 70.021 70.021 71.112 -1.091 RESID 46 (T): H 6.823 6.823 8.609 -1.786 RESID 47 (T): N 123.300 123.300 119.059 4.241 RESID 47 (T): HA 4.371 4.371 5.111 -0.740 RESID 47 (T): CA 62.843 62.843 61.744 1.099 RESID 47 (T): CB 70.176 70.176 72.187 -2.011 RESID 47 (T): H 8.763 8.763 7.989 0.774 RESID 48 (C): N 128.024 128.024 125.175 2.849 RESID 48 (C): HA 4.973 4.973 4.860 0.113 RESID 48 (C): CA 55.984 55.984 57.649 -1.665 RESID 48 (C): CB 36.282 36.282 27.525 8.757 RESID 48 (C): H 9.276 9.276 8.577 0.699 RESID 49 (T): N 131.810 131.810 121.767 10.043 RESID 49 (T): HA 4.364 4.364 4.634 -0.270 RESID 49 (T): CA 61.871 61.871 61.685 0.186 RESID 49 (T): CB 69.789 69.789 72.672 -2.883 RESID 49 (T): H 9.194 9.194 8.983 0.211 RESID 50 (C): N 123.835 123.835 121.857 1.978 RESID 50 (C): HA 5.035 5.035 5.098 -0.063 RESID 50 (C): CA 51.880 51.880 58.205 -6.325 RESID 50 (C): CB 34.934 34.934 29.811 5.123 RESID 50 (C): H 8.879 8.879 8.595 0.284 RESID 51 (I): N 123.986 123.986 121.951 2.035 RESID 51 (I): HA 4.143 4.143 4.386 -0.243 RESID 51 (I): CA 59.619 59.619 59.085 0.534 RESID 51 (I): CB 39.380 39.380 39.873 -0.493 RESID 51 (I): H 8.098 8.098 8.828 -0.730 RESID 52 (N): N 126.122 126.122 125.738 0.384 RESID 52 (N): HA 4.716 4.716 4.853 -0.137 RESID 52 (N): CA 52.891 52.891 52.645 0.246 RESID 52 (N): CB 37.913 37.913 38.501 -0.588 RESID 52 (N): H 8.323 8.323 8.571 -0.248 RESID 53 (P): HA 4.307 4.307 4.493 -0.186 RESID 53 (P): CA 63.033 63.033 62.408 0.625 RESID 53 (P): CB 35.860 35.860 32.773 3.087 RESID 54 (C): N 123.090 123.090 117.656 5.434 RESID 54 (C): HA 5.736 5.736 5.102 0.634 RESID 54 (C): CA 54.150 54.150 56.865 -2.715 RESID 54 (C): CB 46.154 46.154 26.922 19.232 RESID 54 (C): H 8.865 8.865 8.465 0.400 RESID 55 (P): HA 4.286 4.286 4.451 -0.165 RESID 55 (P): CA 62.258 62.258 62.772 -0.514 RESID 55 (P): CB 32.450 32.450 32.351 0.099 RESID 56 (R): N 117.289 117.289 118.233 -0.944 RESID 56 (R): HA 4.485 4.485 4.414 0.071 RESID 56 (R): CA 56.121 56.121 56.811 -0.690 RESID 56 (R): CB 30.539 30.539 31.208 -0.669 RESID 56 (R): H 7.902 7.902 8.416 -0.514 N HA C CA CB H RESID 4 (P): ----- -0.095 ----- 0.881 0.618 ----- RESID 5 (T): 2.103 0.177 ----- -0.197 0.534 0.158 RESID 6 (R): -3.820 -0.055 ----- -0.198 0.112 -0.952 RESID 7 (R): 1.569 0.170 ----- -1.871 0.668 -0.101 RESID 8 (G): 1.918 ----- ----- 1.521 ----- 1.073 RESID 9 (L): -1.861 -0.224 ----- 1.158 1.349 0.259 RESID 10 (C): -0.734 -0.326 ----- 0.483 17.074 0.922 RESID 11 (V): -2.227 -0.486 ----- 0.170 0.280 -0.971 RESID 12 (T): -2.217 -0.349 ----- -0.178 -0.643 0.367 RESID 13 (S): -1.361 -0.027 ----- 0.859 -1.147 -0.270 RESID 14 (G): -0.366 ----- ----- -0.165 ----- 0.302 RESID 15 (L): -0.861 -0.256 ----- 0.625 -0.434 -0.234 RESID 16 (T): 1.571 -0.346 ----- 0.156 0.027 0.249 RESID 17 (A): -0.691 -0.314 ----- 0.336 0.854 -0.093 RESID 18 (C): -0.107 0.028 ----- -2.397 12.379 -0.066 RESID 19 (R): 0.499 -0.641 ----- 1.073 -0.536 0.702 RESID 20 (N): 1.376 -0.404 ----- 0.634 -1.122 0.580 RESID 21 (H): 2.238 -0.350 ----- -0.282 0.923 0.124 RESID 22 (C): 0.065 -1.136 ----- -3.457 10.751 0.565 RESID 23 (R): -2.228 -0.094 ----- 0.500 0.252 0.101 RESID 24 (S): 3.458 -0.077 ----- 1.032 -1.994 0.067 RESID 25 (C): 1.404 -0.138 ----- -1.917 13.256 0.152 RESID 26 (H): 6.478 -0.248 ----- 0.410 0.306 0.435 RESID 27 (R): 1.066 -0.328 ----- 2.101 -0.967 0.066 RESID 28 (G): 5.786 ----- ----- -0.614 ----- 0.555 RESID 29 (D): 2.911 -0.404 ----- 2.391 -0.872 0.381 RESID 30 (V): -5.099 -0.070 ----- -0.361 -0.266 0.447 RESID 31 (G): 2.492 ----- ----- -0.642 ----- -0.072 RESID 32 (C): 0.830 -0.255 ----- -4.314 14.558 -0.011 RESID 33 (V): 1.431 -0.115 ----- -0.426 1.207 -0.040 RESID 34 (R): 4.712 -0.217 ----- 0.959 -0.096 -0.355 RESID 35 (C): -0.362 0.635 ----- -2.226 12.589 -0.474 RESID 36 (S): -2.246 -0.223 ----- 0.997 0.235 -0.808 RESID 37 (N): 0.716 -0.446 ----- -0.595 0.969 0.296 RESID 38 (A): 3.339 0.221 ----- 0.628 -2.833 1.001 RESID 39 (Q): -0.099 -0.417 ----- 0.346 1.409 -0.272 RESID 40 (C): 0.831 -0.033 ----- -2.789 11.887 -0.088 RESID 41 (T): -2.729 0.019 ----- 0.384 -0.312 0.679 RESID 42 (G): -1.918 ----- ----- -0.841 ----- 0.043 RESID 43 (F): 2.646 -0.256 ----- 0.638 -0.920 -0.156 RESID 44 (L): 1.495 -0.581 ----- ----- -2.983 1.196 RESID 45 (G): -2.361 ----- ----- 1.911 ----- 0.028 RESID 46 (T): -6.151 -0.632 ----- 0.361 -1.091 -1.786 RESID 47 (T): 4.241 -0.740 ----- 1.099 -2.011 0.774 RESID 48 (C): 2.849 0.113 ----- -1.665 8.757 0.699 RESID 49 (T): 10.043 -0.270 ----- 0.186 -2.883 0.211 RESID 50 (C): 1.978 -0.063 ----- -6.325 5.123 0.284 RESID 51 (I): 2.035 -0.243 ----- 0.534 -0.493 -0.730 RESID 52 (N): 0.384 -0.137 ----- 0.246 -0.588 -0.248 RESID 53 (P): ----- -0.186 ----- 0.625 3.087 ----- RESID 54 (C): 5.434 0.634 ----- -2.715 19.232 0.400 RESID 55 (P): ----- -0.165 ----- -0.514 0.099 ----- RESID 56 (R): -0.944 0.071 ----- -0.690 -0.669 -0.514 DATA CS_STAT_INFO N RMS: 3.005 ppm Count: 51 Average Difference: -0.789 +/- 2.928 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 59 Average Difference: 0.162 +/- 0.345 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: 1.642 ppm Count: 53 Average Difference: 0.273 +/- 1.635 ppm DATA CS_STAT_INFO CB RMS: 6.756 ppm Count: 48 Average Difference: -2.832 +/- 6.199 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 51 Average Difference: -0.095 +/- 0.557 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 117.424 0.137 RESID 3 (C): HA 4.820 4.820 5.291 -0.471 RESID 3 (C): CA 52.700 52.700 55.020 -2.320 RESID 3 (C): CB 46.651 46.651 26.021 20.630 RESID 3 (C): H 7.950 7.950 8.099 -0.149 RESID 4 (P): HA 4.505 4.505 4.579 -0.074 RESID 4 (P): CA 63.730 63.730 62.852 0.878 RESID 4 (P): CB 33.299 33.299 32.943 0.356 RESID 5 (T): N 118.207 118.207 116.363 1.844 RESID 5 (T): HA 4.814 4.814 4.613 0.201 RESID 5 (T): CA 61.618 61.618 62.082 -0.464 RESID 5 (T): CB 70.257 70.257 69.650 0.607 RESID 5 (T): H 8.529 8.529 8.326 0.203 RESID 6 (R): N 123.211 123.211 127.388 -4.177 RESID 6 (R): HA 4.528 4.528 4.543 -0.015 RESID 6 (R): CA 54.931 54.931 54.757 0.174 RESID 6 (R): CB 32.752 32.752 31.797 0.955 RESID 6 (R): H 7.693 7.693 8.214 -0.521 RESID 7 (R): N 121.558 121.558 121.862 -0.304 RESID 7 (R): HA 4.666 4.666 4.503 0.163 RESID 7 (R): CA 54.415 54.415 56.576 -2.161 RESID 7 (R): CB 32.673 32.673 31.884 0.788 RESID 7 (R): H 8.450 8.450 8.490 -0.040 RESID 8 (G): N 111.006 111.006 108.782 2.224 RESID 8 (G): CA 46.653 46.653 45.199 1.454 RESID 8 (G): H 9.382 9.382 8.255 1.127 RESID 9 (L): N 119.202 119.202 121.311 -2.109 RESID 9 (L): HA 3.890 3.890 4.028 -0.138 RESID 9 (L): CA 57.754 57.754 56.964 0.790 RESID 9 (L): CB 42.770 42.770 41.586 1.184 RESID 9 (L): H 8.215 8.215 7.930 0.285 RESID 10 (C): N 115.050 115.050 115.212 -0.162 RESID 10 (C): HA 3.890 3.890 4.444 -0.554 RESID 10 (C): CA 61.378 61.378 60.179 1.199 RESID 10 (C): CB 42.589 42.589 25.138 17.451 RESID 10 (C): H 9.282 9.282 8.343 0.939 RESID 11 (V): N 117.792 117.792 119.564 -1.772 RESID 11 (V): HA 3.771 3.771 4.212 -0.441 RESID 11 (V): CA 64.508 64.508 64.461 0.047 RESID 11 (V): CB 32.598 32.598 32.633 -0.035 RESID 11 (V): H 7.315 7.315 8.115 -0.800 RESID 12 (T): N 109.816 109.816 114.287 -4.471 RESID 12 (T): HA 4.044 4.044 4.431 -0.387 RESID 12 (T): CA 63.575 63.575 64.049 -0.474 RESID 12 (T): CB 69.400 69.400 69.302 0.098 RESID 12 (T): H 8.214 8.214 7.696 0.518 RESID 13 (S): N 114.455 114.455 114.732 -0.277 RESID 13 (S): HA 4.607 4.607 4.598 0.009 RESID 13 (S): CA 59.460 59.460 58.253 1.207 RESID 13 (S): CB 64.586 64.586 64.547 0.039 RESID 13 (S): H 7.511 7.511 7.680 -0.169 RESID 14 (G): N 109.125 109.125 109.710 -0.585 RESID 14 (G): CA 44.324 44.324 44.569 -0.245 RESID 14 (G): H 8.376 8.376 8.136 0.240 RESID 15 (L): N 120.782 120.782 122.200 -1.418 RESID 15 (L): HA 3.936 3.936 4.200 -0.264 RESID 15 (L): CA 57.986 57.986 57.098 0.888 RESID 15 (L): CB 41.526 41.526 42.022 -0.496 RESID 15 (L): H 8.469 8.469 8.638 -0.169 RESID 16 (T): N 115.887 115.887 114.296 1.591 RESID 16 (T): HA 3.602 3.602 3.930 -0.328 RESID 16 (T): CA 67.196 67.196 66.620 0.576 RESID 16 (T): CB 68.003 68.003 68.314 -0.311 RESID 16 (T): H 8.487 8.487 8.237 0.250 RESID 17 (A): N 122.643 122.643 123.292 -0.649 RESID 17 (A): HA 4.014 4.014 4.312 -0.298 RESID 17 (A): CA 54.841 54.841 54.554 0.287 RESID 17 (A): CB 18.931 18.931 18.051 0.880 RESID 17 (A): H 7.609 7.609 7.689 -0.080 RESID 18 (C): N 118.252 118.252 118.436 -0.184 RESID 18 (C): HA 4.253 4.253 4.205 0.048 RESID 18 (C): CA 58.453 58.453 61.105 -2.652 RESID 18 (C): CB 37.646 37.646 25.234 12.412 RESID 18 (C): H 7.644 7.644 7.751 -0.107 RESID 19 (R): N 120.422 120.422 120.289 0.133 RESID 19 (R): HA 3.475 3.475 4.082 -0.607 RESID 19 (R): CA 60.552 60.552 59.609 0.943 RESID 19 (R): CB 29.801 29.801 30.371 -0.570 RESID 19 (R): H 9.072 9.072 8.494 0.578 RESID 20 (N): N 117.466 117.466 115.808 1.658 RESID 20 (N): HA 4.212 4.212 4.556 -0.344 RESID 20 (N): CA 55.611 55.611 55.317 0.294 RESID 20 (N): CB 37.255 37.255 38.288 -1.033 RESID 20 (N): H 8.411 8.411 7.863 0.548 RESID 21 (H): N 120.420 120.420 117.297 3.123 RESID 21 (H): HA 4.174 4.174 4.557 -0.383 RESID 21 (H): CA 59.154 59.154 59.269 -0.115 RESID 21 (H): CB 31.588 31.588 30.822 0.766 RESID 21 (H): H 7.827 7.827 7.708 0.119 RESID 22 (C): N 117.510 117.510 118.167 -0.657 RESID 22 (C): HA 3.159 3.159 4.366 -1.207 RESID 22 (C): CA 58.221 58.221 61.648 -3.427 RESID 22 (C): CB 37.178 37.178 26.401 10.777 RESID 22 (C): H 8.500 8.500 7.836 0.664 RESID 23 (R): N 116.564 116.564 117.067 -0.503 RESID 23 (R): HA 4.653 4.653 4.644 0.009 RESID 23 (R): CA 57.028 57.028 56.669 0.359 RESID 23 (R): CB 30.655 30.655 30.481 0.174 RESID 23 (R): H 7.985 7.985 7.864 0.121 RESID 24 (S): N 116.727 116.727 113.024 3.703 RESID 24 (S): HA 4.552 4.552 4.617 -0.065 RESID 24 (S): CA 57.592 57.592 56.521 1.071 RESID 24 (S): CB 65.284 65.284 66.539 -1.255 RESID 24 (S): H 7.435 7.435 7.234 0.201 RESID 25 (C): N 121.909 121.909 122.388 -0.479 RESID 25 (C): HA 4.636 4.636 4.715 -0.079 RESID 25 (C): CA 56.614 56.614 58.248 -1.634 RESID 25 (C): CB 39.273 39.273 26.516 12.757 RESID 25 (C): H 9.000 9.000 8.692 0.308 RESID 26 (H): N 126.609 126.609 124.156 2.453 RESID 26 (H): HA 4.952 4.952 4.996 -0.044 RESID 26 (H): CA 54.722 54.722 54.241 0.481 RESID 26 (H): CB 32.100 32.100 31.438 0.662 RESID 26 (H): H 9.255 9.255 8.785 0.470 RESID 27 (R): N 122.033 122.033 120.802 1.231 RESID 27 (R): HA 4.022 4.022 4.325 -0.303 RESID 27 (R): CA 57.477 57.477 55.775 1.702 RESID 27 (R): CB 29.880 29.880 30.485 -0.605 RESID 27 (R): H 8.314 8.314 8.301 0.013 RESID 28 (G): N 119.213 119.213 112.007 7.206 RESID 28 (G): CA 43.972 43.972 44.066 -0.094 RESID 28 (G): H 8.495 8.495 8.324 0.171 RESID 29 (D): N 121.258 121.258 117.646 3.612 RESID 29 (D): HA 4.264 4.264 4.684 -0.420 RESID 29 (D): CA 57.446 57.446 54.914 2.532 RESID 29 (D): CB 40.438 40.438 41.292 -0.854 RESID 29 (D): H 8.646 8.646 8.382 0.264 RESID 30 (V): N 112.703 112.703 116.890 -4.187 RESID 30 (V): HA 4.223 4.223 4.322 -0.099 RESID 30 (V): CA 61.407 61.407 61.599 -0.192 RESID 30 (V): CB 32.905 32.905 33.313 -0.408 RESID 30 (V): H 8.026 8.026 7.640 0.386 RESID 31 (G): N 109.481 109.481 107.160 2.321 RESID 31 (G): CA 44.366 44.366 44.873 -0.507 RESID 31 (G): H 7.511 7.511 7.544 -0.033 RESID 32 (C): N 121.673 121.673 120.668 1.005 RESID 32 (C): HA 4.946 4.946 5.141 -0.195 RESID 32 (C): CA 54.181 54.181 58.927 -4.746 RESID 32 (C): CB 41.296 41.296 26.635 14.661 RESID 32 (C): H 8.554 8.554 8.586 -0.032 RESID 33 (V): N 119.401 119.401 118.315 1.086 RESID 33 (V): HA 4.795 4.795 4.822 -0.027 RESID 33 (V): CA 59.311 59.311 60.179 -0.868 RESID 33 (V): CB 36.480 36.480 35.614 0.866 RESID 33 (V): H 9.025 9.025 9.021 0.004 RESID 34 (R): N 120.394 120.394 116.513 3.881 RESID 34 (R): HA 4.699 4.699 4.975 -0.276 RESID 34 (R): CA 55.192 55.192 54.014 1.178 RESID 34 (R): CB 33.138 33.138 33.162 -0.024 RESID 34 (R): H 8.350 8.350 8.815 -0.465 RESID 35 (C): N 118.098 118.098 119.543 -1.445 RESID 35 (C): HA 6.051 6.051 5.505 0.546 RESID 35 (C): CA 55.277 55.277 57.553 -2.276 RESID 35 (C): CB 44.553 44.553 31.530 13.023 RESID 35 (C): H 8.567 8.567 9.065 -0.498 RESID 36 (S): N 114.009 114.009 115.755 -1.746 RESID 36 (S): HA 4.326 4.326 4.541 -0.215 RESID 36 (S): CA 60.945 60.945 59.598 1.347 RESID 36 (S): CB 64.743 64.743 63.888 0.855 RESID 36 (S): H 7.669 7.669 8.368 -0.699 RESID 37 (N): N 117.050 117.050 115.905 1.145 RESID 37 (N): HA 4.408 4.408 4.902 -0.494 RESID 37 (N): CA 52.086 52.086 52.377 -0.291 RESID 37 (N): CB 41.374 41.374 41.148 0.226 RESID 37 (N): H 7.755 7.755 7.478 0.277 RESID 38 (A): N 123.735 123.735 120.267 3.468 RESID 38 (A): HA 5.162 5.162 4.923 0.239 RESID 38 (A): CA 52.134 52.134 51.542 0.592 RESID 38 (A): CB 19.193 19.193 22.026 -2.833 RESID 38 (A): H 9.323 9.323 8.292 1.031 RESID 39 (Q): N 116.531 116.531 116.432 0.099 RESID 39 (Q): HA 4.313 4.313 4.795 -0.482 RESID 39 (Q): CA 54.749 54.749 54.265 0.484 RESID 39 (Q): CB 33.817 33.817 32.262 1.555 RESID 39 (Q): H 8.746 8.746 8.814 -0.068 RESID 40 (C): N 122.074 122.074 120.479 1.595 RESID 40 (C): HA 5.549 5.549 5.429 0.120 RESID 40 (C): CA 54.413 54.413 57.866 -3.453 RESID 40 (C): CB 40.902 40.902 27.591 13.311 RESID 40 (C): H 8.536 8.536 8.702 -0.166 RESID 41 (T): N 117.753 117.753 116.159 1.594 RESID 41 (T): HA 4.641 4.641 4.590 0.051 RESID 41 (T): CA 60.550 60.550 60.173 0.377 RESID 41 (T): CB 71.033 71.033 71.135 -0.102 RESID 41 (T): H 9.779 9.779 9.012 0.767 RESID 42 (G): N 105.809 105.809 108.201 -2.392 RESID 42 (G): CA 44.015 44.015 44.797 -0.782 RESID 42 (G): H 8.247 8.247 8.230 0.017 RESID 43 (F): N 123.293 123.293 121.111 2.182 RESID 43 (F): HA 4.298 4.298 4.424 -0.126 RESID 43 (F): CA 60.196 60.196 57.412 2.784 RESID 43 (F): CB 38.650 38.650 39.554 -0.904 RESID 43 (F): H 8.707 8.707 8.612 0.095 RESID 44 (L): N 120.771 120.771 125.927 -5.156 RESID 44 (L): HA 3.848 3.848 3.648 0.200 RESID 44 (L): CB 40.386 40.386 41.062 -0.676 RESID 44 (L): H 8.645 8.645 8.153 0.492 RESID 45 (G): N 107.545 107.545 104.913 2.632 RESID 45 (G): CA 47.311 47.311 45.929 1.382 RESID 45 (G): H 7.831 7.831 7.787 0.044 RESID 46 (T): N 104.485 104.485 111.075 -6.590 RESID 46 (T): HA 3.901 3.901 4.141 -0.240 RESID 46 (T): CA 62.180 62.180 63.305 -1.125 RESID 46 (T): CB 70.021 70.021 69.232 0.789 RESID 46 (T): H 6.823 6.823 8.118 -1.295 RESID 47 (T): N 123.300 123.300 116.785 6.515 RESID 47 (T): HA 4.371 4.371 5.145 -0.774 RESID 47 (T): CA 62.843 62.843 60.773 2.070 RESID 47 (T): CB 70.176 70.176 72.530 -2.354 RESID 47 (T): H 8.763 8.763 7.686 1.077 RESID 48 (C): N 128.024 128.024 123.928 4.096 RESID 48 (C): HA 4.973 4.973 4.916 0.057 RESID 48 (C): CA 55.984 55.984 57.313 -1.329 RESID 48 (C): CB 36.282 36.282 28.254 8.028 RESID 48 (C): H 9.276 9.276 8.489 0.787 RESID 49 (T): N 131.810 131.810 120.986 10.824 RESID 49 (T): HA 4.364 4.364 4.667 -0.303 RESID 49 (T): CA 61.871 61.871 61.618 0.253 RESID 49 (T): CB 69.789 69.789 72.897 -3.108 RESID 49 (T): H 9.194 9.194 8.927 0.267 RESID 50 (C): N 123.835 123.835 121.633 2.202 RESID 50 (C): HA 5.035 5.035 5.127 -0.092 RESID 50 (C): CA 51.880 51.880 58.250 -6.370 RESID 50 (C): CB 34.934 34.934 29.757 5.177 RESID 50 (C): H 8.879 8.879 8.596 0.283 RESID 51 (I): N 123.986 123.986 122.801 1.185 RESID 51 (I): HA 4.143 4.143 4.428 -0.285 RESID 51 (I): CA 59.619 59.619 58.960 0.659 RESID 51 (I): CB 39.380 39.380 39.975 -0.595 RESID 51 (I): H 8.098 8.098 8.924 -0.826 RESID 52 (N): N 126.122 126.122 124.672 1.450 RESID 52 (N): HA 4.716 4.716 4.776 -0.060 RESID 52 (N): CA 52.891 52.891 51.903 0.988 RESID 52 (N): CB 37.913 37.913 37.896 0.017 RESID 52 (N): H 8.323 8.323 8.598 -0.275 RESID 53 (P): HA 4.307 4.307 4.503 -0.196 RESID 53 (P): CA 63.033 63.033 62.408 0.625 RESID 53 (P): CB 35.860 35.860 32.702 3.158 RESID 54 (C): N 123.090 123.090 117.604 5.486 RESID 54 (C): HA 5.736 5.736 5.105 0.631 RESID 54 (C): CA 54.150 54.150 56.878 -2.728 RESID 54 (C): CB 46.154 46.154 26.827 19.327 RESID 54 (C): H 8.865 8.865 8.473 0.392 RESID 55 (P): HA 4.286 4.286 4.493 -0.207 RESID 55 (P): CA 62.258 62.258 62.667 -0.409 RESID 55 (P): CB 32.450 32.450 32.352 0.097 RESID 56 (R): N 117.289 117.289 117.083 0.206 RESID 56 (R): HA 4.485 4.485 4.550 -0.065 RESID 56 (R): CA 56.121 56.121 56.637 -0.516 RESID 56 (R): CB 30.539 30.539 31.289 -0.750 RESID 56 (R): H 7.902 7.902 8.481 -0.579 N HA C CA CB H RESID 4 (P): ----- -0.074 ----- 0.878 0.356 ----- RESID 5 (T): 1.844 0.201 ----- -0.464 0.607 0.203 RESID 6 (R): -4.177 -0.015 ----- 0.174 0.955 -0.521 RESID 7 (R): -0.304 0.163 ----- -2.161 0.788 -0.040 RESID 8 (G): 2.224 ----- ----- 1.454 ----- 1.127 RESID 9 (L): -2.109 -0.138 ----- 0.790 1.184 0.285 RESID 10 (C): -0.162 -0.554 ----- 1.199 17.451 0.939 RESID 11 (V): -1.772 -0.441 ----- 0.047 -0.035 -0.800 RESID 12 (T): -4.471 -0.387 ----- -0.474 0.098 0.518 RESID 13 (S): -0.277 0.009 ----- 1.207 0.039 -0.169 RESID 14 (G): -0.585 ----- ----- -0.245 ----- 0.240 RESID 15 (L): -1.418 -0.264 ----- 0.888 -0.496 -0.169 RESID 16 (T): 1.591 -0.328 ----- 0.576 -0.311 0.250 RESID 17 (A): -0.649 -0.298 ----- 0.287 0.880 -0.080 RESID 18 (C): -0.184 0.048 ----- -2.652 12.412 -0.107 RESID 19 (R): 0.133 -0.607 ----- 0.943 -0.570 0.578 RESID 20 (N): 1.658 -0.344 ----- 0.294 -1.033 0.548 RESID 21 (H): 3.123 -0.383 ----- -0.115 0.766 0.119 RESID 22 (C): -0.657 -1.207 ----- -3.427 10.777 0.664 RESID 23 (R): -0.503 0.009 ----- 0.359 0.174 0.121 RESID 24 (S): 3.703 -0.065 ----- 1.071 -1.255 0.201 RESID 25 (C): -0.479 -0.079 ----- -1.634 12.757 0.308 RESID 26 (H): 2.453 -0.044 ----- 0.481 0.662 0.470 RESID 27 (R): 1.231 -0.303 ----- 1.702 -0.605 0.013 RESID 28 (G): 7.206 ----- ----- -0.094 ----- 0.171 RESID 29 (D): 3.612 -0.420 ----- 2.532 -0.854 0.264 RESID 30 (V): -4.187 -0.099 ----- -0.192 -0.408 0.386 RESID 31 (G): 2.321 ----- ----- -0.507 ----- -0.033 RESID 32 (C): 1.005 -0.195 ----- -4.746 14.661 -0.032 RESID 33 (V): 1.086 -0.027 ----- -0.868 0.866 0.004 RESID 34 (R): 3.881 -0.276 ----- 1.178 -0.024 -0.465 RESID 35 (C): -1.445 0.546 ----- -2.276 13.023 -0.498 RESID 36 (S): -1.746 -0.215 ----- 1.347 0.855 -0.699 RESID 37 (N): 1.145 -0.494 ----- -0.291 0.226 0.277 RESID 38 (A): 3.468 0.239 ----- 0.592 -2.833 1.031 RESID 39 (Q): 0.099 -0.482 ----- 0.484 1.555 -0.068 RESID 40 (C): 1.595 0.120 ----- -3.453 13.311 -0.166 RESID 41 (T): 1.594 0.051 ----- 0.377 -0.102 0.767 RESID 42 (G): -2.392 ----- ----- -0.782 ----- 0.017 RESID 43 (F): 2.182 -0.126 ----- 2.784 -0.904 0.095 RESID 44 (L): -5.156 0.200 ----- ----- -0.676 0.492 RESID 45 (G): 2.632 ----- ----- 1.382 ----- 0.044 RESID 46 (T): -6.590 -0.240 ----- -1.125 0.789 -1.295 RESID 47 (T): 6.515 -0.774 ----- 2.070 -2.354 1.077 RESID 48 (C): 4.096 0.057 ----- -1.329 8.028 0.787 RESID 49 (T): 10.824 -0.303 ----- 0.253 -3.108 0.267 RESID 50 (C): 2.202 -0.092 ----- -6.370 5.177 0.283 RESID 51 (I): 1.185 -0.285 ----- 0.659 -0.595 -0.826 RESID 52 (N): 1.450 -0.060 ----- 0.988 0.017 -0.275 RESID 53 (P): ----- -0.196 ----- 0.625 3.158 ----- RESID 54 (C): 5.486 0.631 ----- -2.728 19.327 0.392 RESID 55 (P): ----- -0.207 ----- -0.409 0.097 ----- RESID 56 (R): 0.206 -0.065 ----- -0.516 -0.750 -0.579 DATA CS_STAT_INFO N RMS: 3.207 ppm Count: 51 Average Difference: -0.836 +/- 3.127 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 59 Average Difference: 0.133 +/- 0.347 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: 1.759 ppm Count: 53 Average Difference: 0.218 +/- 1.762 ppm DATA CS_STAT_INFO CB RMS: 6.830 ppm Count: 48 Average Difference: -3.015 +/- 6.194 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 51 Average Difference: -0.117 +/- 0.500 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 116.959 0.602 RESID 3 (C): HA 4.820 4.820 5.343 -0.523 RESID 3 (C): CA 52.700 52.700 55.463 -2.763 RESID 3 (C): CB 46.651 46.651 26.805 19.846 RESID 3 (C): H 7.950 7.950 7.992 -0.042 RESID 4 (P): HA 4.505 4.505 4.582 -0.077 RESID 4 (P): CA 63.730 63.730 62.727 1.003 RESID 4 (P): CB 33.299 33.299 32.988 0.311 RESID 5 (T): N 118.207 118.207 116.268 1.939 RESID 5 (T): HA 4.814 4.814 4.674 0.140 RESID 5 (T): CA 61.618 61.618 61.986 -0.368 RESID 5 (T): CB 70.257 70.257 69.608 0.649 RESID 5 (T): H 8.529 8.529 8.356 0.173 RESID 6 (R): N 123.211 123.211 126.029 -2.818 RESID 6 (R): HA 4.528 4.528 4.613 -0.085 RESID 6 (R): CA 54.931 54.931 55.102 -0.171 RESID 6 (R): CB 32.752 32.752 33.140 -0.388 RESID 6 (R): H 7.693 7.693 8.514 -0.821 RESID 7 (R): N 121.558 121.558 123.017 -1.459 RESID 7 (R): HA 4.666 4.666 4.578 0.088 RESID 7 (R): CA 54.415 54.415 54.294 0.121 RESID 7 (R): CB 32.673 32.673 33.047 -0.374 RESID 7 (R): H 8.450 8.450 8.025 0.425 RESID 8 (G): N 111.006 111.006 108.821 2.185 RESID 8 (G): CA 46.653 46.653 45.575 1.078 RESID 8 (G): H 9.382 9.382 8.619 0.763 RESID 9 (L): N 119.202 119.202 120.439 -1.237 RESID 9 (L): HA 3.890 3.890 4.013 -0.123 RESID 9 (L): CA 57.754 57.754 56.129 1.625 RESID 9 (L): CB 42.770 42.770 41.522 1.248 RESID 9 (L): H 8.215 8.215 7.907 0.308 RESID 10 (C): N 115.050 115.050 115.581 -0.531 RESID 10 (C): HA 3.890 3.890 4.243 -0.353 RESID 10 (C): CA 61.378 61.378 60.401 0.977 RESID 10 (C): CB 42.589 42.589 24.775 17.814 RESID 10 (C): H 9.282 9.282 8.398 0.884 RESID 11 (V): N 117.792 117.792 119.649 -1.857 RESID 11 (V): HA 3.771 3.771 4.128 -0.357 RESID 11 (V): CA 64.508 64.508 63.929 0.579 RESID 11 (V): CB 32.598 32.598 32.677 -0.079 RESID 11 (V): H 7.315 7.315 8.149 -0.834 RESID 12 (T): N 109.816 109.816 111.644 -1.828 RESID 12 (T): HA 4.044 4.044 4.395 -0.351 RESID 12 (T): CA 63.575 63.575 63.916 -0.341 RESID 12 (T): CB 69.400 69.400 69.478 -0.078 RESID 12 (T): H 8.214 8.214 7.880 0.334 RESID 13 (S): N 114.455 114.455 115.699 -1.244 RESID 13 (S): HA 4.607 4.607 4.642 -0.035 RESID 13 (S): CA 59.460 59.460 58.354 1.106 RESID 13 (S): CB 64.586 64.586 66.094 -1.508 RESID 13 (S): H 7.511 7.511 7.734 -0.223 RESID 14 (G): N 109.125 109.125 109.138 -0.013 RESID 14 (G): CA 44.324 44.324 44.535 -0.211 RESID 14 (G): H 8.376 8.376 8.046 0.330 RESID 15 (L): N 120.782 120.782 121.003 -0.221 RESID 15 (L): HA 3.936 3.936 4.174 -0.238 RESID 15 (L): CA 57.986 57.986 57.113 0.873 RESID 15 (L): CB 41.526 41.526 42.005 -0.479 RESID 15 (L): H 8.469 8.469 8.656 -0.187 RESID 16 (T): N 115.887 115.887 114.040 1.847 RESID 16 (T): HA 3.602 3.602 3.956 -0.354 RESID 16 (T): CA 67.196 67.196 66.284 0.912 RESID 16 (T): CB 68.003 68.003 68.098 -0.095 RESID 16 (T): H 8.487 8.487 8.269 0.218 RESID 17 (A): N 122.643 122.643 123.420 -0.777 RESID 17 (A): HA 4.014 4.014 4.303 -0.289 RESID 17 (A): CA 54.841 54.841 54.709 0.132 RESID 17 (A): CB 18.931 18.931 18.089 0.842 RESID 17 (A): H 7.609 7.609 7.694 -0.085 RESID 18 (C): N 118.252 118.252 118.487 -0.235 RESID 18 (C): HA 4.253 4.253 4.245 0.008 RESID 18 (C): CA 58.453 58.453 61.218 -2.765 RESID 18 (C): CB 37.646 37.646 25.614 12.032 RESID 18 (C): H 7.644 7.644 7.774 -0.130 RESID 19 (R): N 120.422 120.422 120.632 -0.210 RESID 19 (R): HA 3.475 3.475 4.018 -0.543 RESID 19 (R): CA 60.552 60.552 60.012 0.540 RESID 19 (R): CB 29.801 29.801 30.165 -0.364 RESID 19 (R): H 9.072 9.072 8.605 0.467 RESID 20 (N): N 117.466 117.466 116.614 0.852 RESID 20 (N): HA 4.212 4.212 4.592 -0.380 RESID 20 (N): CA 55.611 55.611 55.628 -0.017 RESID 20 (N): CB 37.255 37.255 38.077 -0.822 RESID 20 (N): H 8.411 8.411 7.981 0.430 RESID 21 (H): N 120.420 120.420 120.796 -0.376 RESID 21 (H): HA 4.174 4.174 4.488 -0.314 RESID 21 (H): CA 59.154 59.154 59.667 -0.513 RESID 21 (H): CB 31.588 31.588 30.007 1.581 RESID 21 (H): H 7.827 7.827 7.733 0.094 RESID 22 (C): N 117.510 117.510 118.174 -0.664 RESID 22 (C): HA 3.159 3.159 4.240 -1.081 RESID 22 (C): CA 58.221 58.221 62.385 -4.164 RESID 22 (C): CB 37.178 37.178 26.096 11.082 RESID 22 (C): H 8.500 8.500 8.649 -0.149 RESID 23 (R): N 116.564 116.564 118.618 -2.054 RESID 23 (R): HA 4.653 4.653 4.689 -0.036 RESID 23 (R): CA 57.028 57.028 57.687 -0.659 RESID 23 (R): CB 30.655 30.655 30.757 -0.102 RESID 23 (R): H 7.985 7.985 8.123 -0.138 RESID 24 (S): N 116.727 116.727 113.422 3.305 RESID 24 (S): HA 4.552 4.552 4.649 -0.097 RESID 24 (S): CA 57.592 57.592 56.462 1.129 RESID 24 (S): CB 65.284 65.284 64.917 0.367 RESID 24 (S): H 7.435 7.435 7.395 0.040 RESID 25 (C): N 121.909 121.909 121.498 0.411 RESID 25 (C): HA 4.636 4.636 4.714 -0.078 RESID 25 (C): CA 56.614 56.614 57.908 -1.294 RESID 25 (C): CB 39.273 39.273 26.490 12.783 RESID 25 (C): H 9.000 9.000 8.735 0.265 RESID 26 (H): N 126.609 126.609 123.727 2.882 RESID 26 (H): HA 4.952 4.952 5.238 -0.286 RESID 26 (H): CA 54.722 54.722 54.403 0.319 RESID 26 (H): CB 32.100 32.100 31.654 0.446 RESID 26 (H): H 9.255 9.255 8.763 0.492 RESID 27 (R): N 122.033 122.033 121.511 0.522 RESID 27 (R): HA 4.022 4.022 4.341 -0.319 RESID 27 (R): CA 57.477 57.477 55.268 2.209 RESID 27 (R): CB 29.880 29.880 30.242 -0.362 RESID 27 (R): H 8.314 8.314 8.200 0.114 RESID 28 (G): N 119.213 119.213 114.509 4.704 RESID 28 (G): CA 43.972 43.972 44.625 -0.653 RESID 28 (G): H 8.495 8.495 8.139 0.356 RESID 29 (D): N 121.258 121.258 118.237 3.021 RESID 29 (D): HA 4.264 4.264 4.615 -0.351 RESID 29 (D): CA 57.446 57.446 55.447 1.999 RESID 29 (D): CB 40.438 40.438 41.109 -0.671 RESID 29 (D): H 8.646 8.646 8.259 0.387 RESID 30 (V): N 112.703 112.703 117.676 -4.973 RESID 30 (V): HA 4.223 4.223 4.416 -0.193 RESID 30 (V): CA 61.407 61.407 62.300 -0.893 RESID 30 (V): CB 32.905 32.905 33.274 -0.369 RESID 30 (V): H 8.026 8.026 7.712 0.314 RESID 31 (G): N 109.481 109.481 108.050 1.431 RESID 31 (G): CA 44.366 44.366 45.434 -1.068 RESID 31 (G): H 7.511 7.511 7.756 -0.245 RESID 32 (C): N 121.673 121.673 120.902 0.771 RESID 32 (C): HA 4.946 4.946 5.248 -0.302 RESID 32 (C): CA 54.181 54.181 58.713 -4.532 RESID 32 (C): CB 41.296 41.296 26.552 14.744 RESID 32 (C): H 8.554 8.554 8.570 -0.016 RESID 33 (V): N 119.401 119.401 119.188 0.213 RESID 33 (V): HA 4.795 4.795 4.784 0.011 RESID 33 (V): CA 59.311 59.311 60.242 -0.931 RESID 33 (V): CB 36.480 36.480 35.576 0.904 RESID 33 (V): H 9.025 9.025 8.815 0.210 RESID 34 (R): N 120.394 120.394 116.743 3.651 RESID 34 (R): HA 4.699 4.699 4.932 -0.233 RESID 34 (R): CA 55.192 55.192 54.126 1.066 RESID 34 (R): CB 33.138 33.138 33.531 -0.393 RESID 34 (R): H 8.350 8.350 8.737 -0.387 RESID 35 (C): N 118.098 118.098 119.023 -0.925 RESID 35 (C): HA 6.051 6.051 5.540 0.511 RESID 35 (C): CA 55.277 55.277 57.497 -2.220 RESID 35 (C): CB 44.553 44.553 31.482 13.072 RESID 35 (C): H 8.567 8.567 9.233 -0.666 RESID 36 (S): N 114.009 114.009 115.364 -1.355 RESID 36 (S): HA 4.326 4.326 4.467 -0.141 RESID 36 (S): CA 60.945 60.945 59.839 1.106 RESID 36 (S): CB 64.743 64.743 63.864 0.879 RESID 36 (S): H 7.669 7.669 8.382 -0.713 RESID 37 (N): N 117.050 117.050 116.039 1.011 RESID 37 (N): HA 4.408 4.408 4.904 -0.496 RESID 37 (N): CA 52.086 52.086 52.396 -0.310 RESID 37 (N): CB 41.374 41.374 41.148 0.227 RESID 37 (N): H 7.755 7.755 7.467 0.288 RESID 38 (A): N 123.735 123.735 120.403 3.332 RESID 38 (A): HA 5.162 5.162 5.041 0.121 RESID 38 (A): CA 52.134 52.134 51.556 0.578 RESID 38 (A): CB 19.193 19.193 22.053 -2.860 RESID 38 (A): H 9.323 9.323 8.292 1.031 RESID 39 (Q): N 116.531 116.531 116.857 -0.326 RESID 39 (Q): HA 4.313 4.313 4.811 -0.498 RESID 39 (Q): CA 54.749 54.749 54.135 0.614 RESID 39 (Q): CB 33.817 33.817 32.447 1.370 RESID 39 (Q): H 8.746 8.746 8.839 -0.093 RESID 40 (C): N 122.074 122.074 120.951 1.123 RESID 40 (C): HA 5.549 5.549 5.092 0.457 RESID 40 (C): CA 54.413 54.413 58.123 -3.710 RESID 40 (C): CB 40.902 40.902 26.822 14.080 RESID 40 (C): H 8.536 8.536 8.752 -0.216 RESID 41 (T): N 117.753 117.753 116.415 1.338 RESID 41 (T): HA 4.641 4.641 4.603 0.038 RESID 41 (T): CA 60.550 60.550 60.155 0.395 RESID 41 (T): CB 71.033 71.033 71.169 -0.136 RESID 41 (T): H 9.779 9.779 8.934 0.845 RESID 42 (G): N 105.809 105.809 108.230 -2.421 RESID 42 (G): CA 44.015 44.015 44.896 -0.881 RESID 42 (G): H 8.247 8.247 8.165 0.082 RESID 43 (F): N 123.293 123.293 120.663 2.630 RESID 43 (F): HA 4.298 4.298 4.606 -0.308 RESID 43 (F): CA 60.196 60.196 59.341 0.855 RESID 43 (F): CB 38.650 38.650 39.535 -0.885 RESID 43 (F): H 8.707 8.707 8.882 -0.175 RESID 44 (L): N 120.771 120.771 117.744 3.027 RESID 44 (L): HA 3.848 3.848 4.352 -0.504 RESID 44 (L): CB 40.386 40.386 42.971 -2.585 RESID 44 (L): H 8.645 8.645 7.722 0.923 RESID 45 (G): N 107.545 107.545 108.192 -0.647 RESID 45 (G): CA 47.311 47.311 45.932 1.379 RESID 45 (G): H 7.831 7.831 7.628 0.203 RESID 46 (T): N 104.485 104.485 109.845 -5.360 RESID 46 (T): HA 3.901 3.901 4.130 -0.229 RESID 46 (T): CA 62.180 62.180 63.552 -1.372 RESID 46 (T): CB 70.021 70.021 69.276 0.745 RESID 46 (T): H 6.823 6.823 7.925 -1.102 RESID 47 (T): N 123.300 123.300 115.763 7.537 RESID 47 (T): HA 4.371 4.371 4.582 -0.211 RESID 47 (T): CA 62.843 62.843 60.567 2.276 RESID 47 (T): CB 70.176 70.176 72.376 -2.200 RESID 47 (T): H 8.763 8.763 7.569 1.194 RESID 48 (C): N 128.024 128.024 121.170 6.854 RESID 48 (C): HA 4.973 4.973 5.230 -0.257 RESID 48 (C): CA 55.984 55.984 57.175 -1.191 RESID 48 (C): CB 36.282 36.282 30.582 5.700 RESID 48 (C): H 9.276 9.276 8.719 0.557 RESID 49 (T): N 131.810 131.810 118.784 13.026 RESID 49 (T): HA 4.364 4.364 4.658 -0.294 RESID 49 (T): CA 61.871 61.871 61.551 0.320 RESID 49 (T): CB 69.789 69.789 72.224 -2.435 RESID 49 (T): H 9.194 9.194 8.944 0.250 RESID 50 (C): N 123.835 123.835 123.535 0.300 RESID 50 (C): HA 5.035 5.035 4.910 0.125 RESID 50 (C): CA 51.880 51.880 58.585 -6.705 RESID 50 (C): CB 34.934 34.934 28.403 6.531 RESID 50 (C): H 8.879 8.879 8.696 0.183 RESID 51 (I): N 123.986 123.986 122.281 1.705 RESID 51 (I): HA 4.143 4.143 4.365 -0.222 RESID 51 (I): CA 59.619 59.619 59.113 0.506 RESID 51 (I): CB 39.380 39.380 39.497 -0.117 RESID 51 (I): H 8.098 8.098 8.894 -0.796 RESID 52 (N): N 126.122 126.122 126.447 -0.325 RESID 52 (N): HA 4.716 4.716 4.829 -0.113 RESID 52 (N): CA 52.891 52.891 52.947 -0.056 RESID 52 (N): CB 37.913 37.913 38.409 -0.496 RESID 52 (N): H 8.323 8.323 8.626 -0.303 RESID 53 (P): HA 4.307 4.307 4.511 -0.204 RESID 53 (P): CA 63.033 63.033 62.392 0.641 RESID 53 (P): CB 35.860 35.860 32.820 3.040 RESID 54 (C): N 123.090 123.090 117.515 5.575 RESID 54 (C): HA 5.736 5.736 5.105 0.631 RESID 54 (C): CA 54.150 54.150 56.872 -2.722 RESID 54 (C): CB 46.154 46.154 26.791 19.363 RESID 54 (C): H 8.865 8.865 8.470 0.395 RESID 55 (P): HA 4.286 4.286 4.500 -0.214 RESID 55 (P): CA 62.258 62.258 62.623 -0.365 RESID 55 (P): CB 32.450 32.450 32.345 0.105 RESID 56 (R): N 117.289 117.289 117.730 -0.441 RESID 56 (R): HA 4.485 4.485 4.466 0.019 RESID 56 (R): CA 56.121 56.121 56.647 -0.526 RESID 56 (R): CB 30.539 30.539 31.325 -0.786 RESID 56 (R): H 7.902 7.902 8.388 -0.486 N HA C CA CB H RESID 4 (P): ----- -0.077 ----- 1.003 0.311 ----- RESID 5 (T): 1.939 0.140 ----- -0.368 0.649 0.173 RESID 6 (R): -2.818 -0.085 ----- -0.171 -0.388 -0.821 RESID 7 (R): -1.459 0.088 ----- 0.121 -0.374 0.425 RESID 8 (G): 2.185 ----- ----- 1.078 ----- 0.763 RESID 9 (L): -1.237 -0.123 ----- 1.625 1.248 0.308 RESID 10 (C): -0.531 -0.353 ----- 0.977 17.814 0.884 RESID 11 (V): -1.857 -0.357 ----- 0.579 -0.079 -0.834 RESID 12 (T): -1.828 -0.351 ----- -0.341 -0.078 0.334 RESID 13 (S): -1.244 -0.035 ----- 1.106 -1.508 -0.223 RESID 14 (G): -0.013 ----- ----- -0.211 ----- 0.330 RESID 15 (L): -0.221 -0.238 ----- 0.873 -0.479 -0.187 RESID 16 (T): 1.847 -0.354 ----- 0.912 -0.095 0.218 RESID 17 (A): -0.777 -0.289 ----- 0.132 0.842 -0.085 RESID 18 (C): -0.235 0.008 ----- -2.765 12.032 -0.130 RESID 19 (R): -0.210 -0.543 ----- 0.540 -0.364 0.467 RESID 20 (N): 0.852 -0.380 ----- -0.017 -0.822 0.430 RESID 21 (H): -0.376 -0.314 ----- -0.513 1.581 0.094 RESID 22 (C): -0.664 -1.081 ----- -4.164 11.082 -0.149 RESID 23 (R): -2.054 -0.036 ----- -0.659 -0.102 -0.138 RESID 24 (S): 3.305 -0.097 ----- 1.129 0.367 0.040 RESID 25 (C): 0.411 -0.078 ----- -1.294 12.783 0.265 RESID 26 (H): 2.882 -0.286 ----- 0.319 0.446 0.492 RESID 27 (R): 0.522 -0.319 ----- 2.209 -0.362 0.114 RESID 28 (G): 4.704 ----- ----- -0.653 ----- 0.356 RESID 29 (D): 3.021 -0.351 ----- 1.999 -0.671 0.387 RESID 30 (V): -4.973 -0.193 ----- -0.893 -0.369 0.314 RESID 31 (G): 1.431 ----- ----- -1.068 ----- -0.245 RESID 32 (C): 0.771 -0.302 ----- -4.532 14.744 -0.016 RESID 33 (V): 0.213 0.011 ----- -0.931 0.904 0.210 RESID 34 (R): 3.651 -0.233 ----- 1.066 -0.393 -0.387 RESID 35 (C): -0.925 0.511 ----- -2.220 13.072 -0.666 RESID 36 (S): -1.355 -0.141 ----- 1.106 0.879 -0.713 RESID 37 (N): 1.011 -0.496 ----- -0.310 0.227 0.288 RESID 38 (A): 3.332 0.121 ----- 0.578 -2.860 1.031 RESID 39 (Q): -0.326 -0.498 ----- 0.614 1.370 -0.093 RESID 40 (C): 1.123 0.457 ----- -3.710 14.080 -0.216 RESID 41 (T): 1.338 0.038 ----- 0.395 -0.136 0.845 RESID 42 (G): -2.421 ----- ----- -0.881 ----- 0.082 RESID 43 (F): 2.630 -0.308 ----- 0.855 -0.885 -0.175 RESID 44 (L): 3.027 -0.504 ----- ----- -2.585 0.923 RESID 45 (G): -0.647 ----- ----- 1.379 ----- 0.203 RESID 46 (T): -5.360 -0.229 ----- -1.372 0.745 -1.102 RESID 47 (T): 7.537 -0.211 ----- 2.276 -2.200 1.194 RESID 48 (C): 6.854 -0.257 ----- -1.191 5.700 0.557 RESID 49 (T): 13.026 -0.294 ----- 0.320 -2.435 0.250 RESID 50 (C): 0.300 0.125 ----- -6.705 6.531 0.183 RESID 51 (I): 1.705 -0.222 ----- 0.506 -0.117 -0.796 RESID 52 (N): -0.325 -0.113 ----- -0.056 -0.496 -0.303 RESID 53 (P): ----- -0.204 ----- 0.641 3.040 ----- RESID 54 (C): 5.575 0.631 ----- -2.722 19.363 0.395 RESID 55 (P): ----- -0.214 ----- -0.365 0.105 ----- RESID 56 (R): -0.441 0.019 ----- -0.526 -0.786 -0.486 DATA CS_STAT_INFO N RMS: 3.154 ppm Count: 51 Average Difference: -0.853 +/- 3.067 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 59 Average Difference: 0.132 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.770 ppm Count: 53 Average Difference: 0.322 +/- 1.757 ppm DATA CS_STAT_INFO CB RMS: 6.815 ppm Count: 48 Average Difference: -2.941 +/- 6.213 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 51 Average Difference: -0.093 +/- 0.497 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 117.066 0.495 RESID 3 (C): HA 4.820 4.820 5.339 -0.519 RESID 3 (C): CA 52.700 52.700 55.182 -2.482 RESID 3 (C): CB 46.651 46.651 26.588 20.062 RESID 3 (C): H 7.950 7.950 8.087 -0.137 RESID 4 (P): HA 4.505 4.505 4.622 -0.117 RESID 4 (P): CA 63.730 63.730 62.809 0.921 RESID 4 (P): CB 33.299 33.299 33.350 -0.051 RESID 5 (T): N 118.207 118.207 115.150 3.057 RESID 5 (T): HA 4.814 4.814 4.639 0.175 RESID 5 (T): CA 61.618 61.618 61.666 -0.049 RESID 5 (T): CB 70.257 70.257 70.047 0.210 RESID 5 (T): H 8.529 8.529 8.329 0.200 RESID 6 (R): N 123.211 123.211 124.808 -1.597 RESID 6 (R): HA 4.528 4.528 4.707 -0.179 RESID 6 (R): CA 54.931 54.931 55.070 -0.139 RESID 6 (R): CB 32.752 32.752 32.880 -0.128 RESID 6 (R): H 7.693 7.693 8.781 -1.088 RESID 7 (R): N 121.558 121.558 121.511 0.047 RESID 7 (R): HA 4.666 4.666 4.549 0.117 RESID 7 (R): CA 54.415 54.415 54.586 -0.171 RESID 7 (R): CB 32.673 32.673 32.961 -0.288 RESID 7 (R): H 8.450 8.450 8.131 0.319 RESID 8 (G): N 111.006 111.006 108.377 2.629 RESID 8 (G): CA 46.653 46.653 45.911 0.742 RESID 8 (G): H 9.382 9.382 8.692 0.690 RESID 9 (L): N 119.202 119.202 120.023 -0.821 RESID 9 (L): HA 3.890 3.890 3.996 -0.106 RESID 9 (L): CA 57.754 57.754 56.528 1.226 RESID 9 (L): CB 42.770 42.770 41.352 1.418 RESID 9 (L): H 8.215 8.215 8.016 0.199 RESID 10 (C): N 115.050 115.050 116.607 -1.557 RESID 10 (C): HA 3.890 3.890 4.351 -0.461 RESID 10 (C): CA 61.378 61.378 60.862 0.516 RESID 10 (C): CB 42.589 42.589 25.431 17.158 RESID 10 (C): H 9.282 9.282 8.422 0.860 RESID 11 (V): N 117.792 117.792 119.919 -2.127 RESID 11 (V): HA 3.771 3.771 4.139 -0.368 RESID 11 (V): CA 64.508 64.508 64.345 0.163 RESID 11 (V): CB 32.598 32.598 33.144 -0.546 RESID 11 (V): H 7.315 7.315 8.357 -1.042 RESID 12 (T): N 109.816 109.816 111.809 -1.993 RESID 12 (T): HA 4.044 4.044 4.382 -0.338 RESID 12 (T): CA 63.575 63.575 64.376 -0.802 RESID 12 (T): CB 69.400 69.400 69.466 -0.066 RESID 12 (T): H 8.214 8.214 7.941 0.273 RESID 13 (S): N 114.455 114.455 114.773 -0.318 RESID 13 (S): HA 4.607 4.607 4.628 -0.021 RESID 13 (S): CA 59.460 59.460 58.539 0.921 RESID 13 (S): CB 64.586 64.586 65.450 -0.864 RESID 13 (S): H 7.511 7.511 7.682 -0.171 RESID 14 (G): N 109.125 109.125 109.527 -0.402 RESID 14 (G): CA 44.324 44.324 44.504 -0.180 RESID 14 (G): H 8.376 8.376 8.035 0.341 RESID 15 (L): N 120.782 120.782 121.685 -0.903 RESID 15 (L): HA 3.936 3.936 4.169 -0.233 RESID 15 (L): CA 57.986 57.986 57.436 0.550 RESID 15 (L): CB 41.526 41.526 41.952 -0.426 RESID 15 (L): H 8.469 8.469 8.739 -0.270 RESID 16 (T): N 115.887 115.887 114.300 1.587 RESID 16 (T): HA 3.602 3.602 3.948 -0.346 RESID 16 (T): CA 67.196 67.196 67.056 0.140 RESID 16 (T): CB 68.003 68.003 68.005 -0.002 RESID 16 (T): H 8.487 8.487 8.231 0.256 RESID 17 (A): N 122.643 122.643 123.330 -0.687 RESID 17 (A): HA 4.014 4.014 4.360 -0.346 RESID 17 (A): CA 54.841 54.841 54.500 0.341 RESID 17 (A): CB 18.931 18.931 18.076 0.855 RESID 17 (A): H 7.609 7.609 7.693 -0.084 RESID 18 (C): N 118.252 118.252 118.587 -0.335 RESID 18 (C): HA 4.253 4.253 4.241 0.012 RESID 18 (C): CA 58.453 58.453 60.975 -2.522 RESID 18 (C): CB 37.646 37.646 25.274 12.372 RESID 18 (C): H 7.644 7.644 7.722 -0.078 RESID 19 (R): N 120.422 120.422 119.897 0.525 RESID 19 (R): HA 3.475 3.475 4.107 -0.632 RESID 19 (R): CA 60.552 60.552 59.515 1.037 RESID 19 (R): CB 29.801 29.801 30.357 -0.556 RESID 19 (R): H 9.072 9.072 8.287 0.785 RESID 20 (N): N 117.466 117.466 115.898 1.568 RESID 20 (N): HA 4.212 4.212 4.608 -0.396 RESID 20 (N): CA 55.611 55.611 55.027 0.584 RESID 20 (N): CB 37.255 37.255 38.298 -1.043 RESID 20 (N): H 8.411 8.411 7.867 0.544 RESID 21 (H): N 120.420 120.420 118.833 1.587 RESID 21 (H): HA 4.174 4.174 4.712 -0.538 RESID 21 (H): CA 59.154 59.154 58.969 0.185 RESID 21 (H): CB 31.588 31.588 30.802 0.786 RESID 21 (H): H 7.827 7.827 7.702 0.125 RESID 22 (C): N 117.510 117.510 117.328 0.182 RESID 22 (C): HA 3.159 3.159 4.355 -1.196 RESID 22 (C): CA 58.221 58.221 61.797 -3.575 RESID 22 (C): CB 37.178 37.178 26.223 10.955 RESID 22 (C): H 8.500 8.500 7.918 0.582 RESID 23 (R): N 116.564 116.564 117.030 -0.466 RESID 23 (R): HA 4.653 4.653 4.615 0.038 RESID 23 (R): CA 57.028 57.028 56.145 0.882 RESID 23 (R): CB 30.655 30.655 30.440 0.215 RESID 23 (R): H 7.985 7.985 7.576 0.409 RESID 24 (S): N 116.727 116.727 112.751 3.976 RESID 24 (S): HA 4.552 4.552 4.616 -0.064 RESID 24 (S): CA 57.592 57.592 55.931 1.661 RESID 24 (S): CB 65.284 65.284 66.096 -0.812 RESID 24 (S): H 7.435 7.435 7.452 -0.017 RESID 25 (C): N 121.909 121.909 120.952 0.957 RESID 25 (C): HA 4.636 4.636 4.720 -0.084 RESID 25 (C): CA 56.614 56.614 58.571 -1.957 RESID 25 (C): CB 39.273 39.273 25.992 13.280 RESID 25 (C): H 9.000 9.000 8.920 0.080 RESID 26 (H): N 126.609 126.609 120.532 6.077 RESID 26 (H): HA 4.952 4.952 5.302 -0.350 RESID 26 (H): CA 54.722 54.722 54.237 0.485 RESID 26 (H): CB 32.100 32.100 31.890 0.210 RESID 26 (H): H 9.255 9.255 8.828 0.427 RESID 27 (R): N 122.033 122.033 121.185 0.848 RESID 27 (R): HA 4.022 4.022 4.327 -0.305 RESID 27 (R): CA 57.477 57.477 55.756 1.721 RESID 27 (R): CB 29.880 29.880 30.720 -0.840 RESID 27 (R): H 8.314 8.314 8.168 0.146 RESID 28 (G): N 119.213 119.213 112.864 6.349 RESID 28 (G): CA 43.972 43.972 44.637 -0.665 RESID 28 (G): H 8.495 8.495 7.844 0.651 RESID 29 (D): N 121.258 121.258 117.926 3.332 RESID 29 (D): HA 4.264 4.264 4.644 -0.380 RESID 29 (D): CA 57.446 57.446 55.083 2.363 RESID 29 (D): CB 40.438 40.438 41.436 -0.998 RESID 29 (D): H 8.646 8.646 8.438 0.208 RESID 30 (V): N 112.703 112.703 116.928 -4.225 RESID 30 (V): HA 4.223 4.223 4.557 -0.334 RESID 30 (V): CA 61.407 61.407 62.531 -1.124 RESID 30 (V): CB 32.905 32.905 33.800 -0.895 RESID 30 (V): H 8.026 8.026 7.969 0.057 RESID 31 (G): N 109.481 109.481 107.175 2.306 RESID 31 (G): CA 44.366 44.366 45.348 -0.982 RESID 31 (G): H 7.511 7.511 7.585 -0.074 RESID 32 (C): N 121.673 121.673 119.549 2.124 RESID 32 (C): HA 4.946 4.946 5.119 -0.173 RESID 32 (C): CA 54.181 54.181 58.601 -4.420 RESID 32 (C): CB 41.296 41.296 26.660 14.636 RESID 32 (C): H 8.554 8.554 8.492 0.062 RESID 33 (V): N 119.401 119.401 118.547 0.854 RESID 33 (V): HA 4.795 4.795 4.907 -0.112 RESID 33 (V): CA 59.311 59.311 60.096 -0.785 RESID 33 (V): CB 36.480 36.480 35.691 0.789 RESID 33 (V): H 9.025 9.025 8.984 0.041 RESID 34 (R): N 120.394 120.394 115.977 4.417 RESID 34 (R): HA 4.699 4.699 4.777 -0.078 RESID 34 (R): CA 55.192 55.192 54.097 1.095 RESID 34 (R): CB 33.138 33.138 33.525 -0.387 RESID 34 (R): H 8.350 8.350 8.677 -0.327 RESID 35 (C): N 118.098 118.098 118.395 -0.297 RESID 35 (C): HA 6.051 6.051 5.432 0.619 RESID 35 (C): CA 55.277 55.277 57.374 -2.097 RESID 35 (C): CB 44.553 44.553 31.951 12.602 RESID 35 (C): H 8.567 8.567 9.035 -0.468 RESID 36 (S): N 114.009 114.009 115.889 -1.880 RESID 36 (S): HA 4.326 4.326 4.643 -0.317 RESID 36 (S): CA 60.945 60.945 60.661 0.284 RESID 36 (S): CB 64.743 64.743 64.770 -0.027 RESID 36 (S): H 7.669 7.669 8.573 -0.904 RESID 37 (N): N 117.050 117.050 116.165 0.885 RESID 37 (N): HA 4.408 4.408 4.858 -0.450 RESID 37 (N): CA 52.086 52.086 52.310 -0.224 RESID 37 (N): CB 41.374 41.374 40.811 0.563 RESID 37 (N): H 7.755 7.755 7.495 0.260 RESID 38 (A): N 123.735 123.735 120.352 3.383 RESID 38 (A): HA 5.162 5.162 4.941 0.221 RESID 38 (A): CA 52.134 52.134 51.489 0.645 RESID 38 (A): CB 19.193 19.193 22.036 -2.843 RESID 38 (A): H 9.323 9.323 8.311 1.012 RESID 39 (Q): N 116.531 116.531 116.611 -0.080 RESID 39 (Q): HA 4.313 4.313 4.737 -0.424 RESID 39 (Q): CA 54.749 54.749 54.268 0.481 RESID 39 (Q): CB 33.817 33.817 32.486 1.331 RESID 39 (Q): H 8.746 8.746 9.018 -0.272 RESID 40 (C): N 122.074 122.074 121.455 0.619 RESID 40 (C): HA 5.549 5.549 5.374 0.175 RESID 40 (C): CA 54.413 54.413 57.458 -3.045 RESID 40 (C): CB 40.902 40.902 28.197 12.705 RESID 40 (C): H 8.536 8.536 8.644 -0.108 RESID 41 (T): N 117.753 117.753 120.948 -3.195 RESID 41 (T): HA 4.641 4.641 4.569 0.072 RESID 41 (T): CA 60.550 60.550 60.170 0.380 RESID 41 (T): CB 71.033 71.033 71.102 -0.069 RESID 41 (T): H 9.779 9.779 8.931 0.848 RESID 42 (G): N 105.809 105.809 107.405 -1.596 RESID 42 (G): CA 44.015 44.015 44.887 -0.872 RESID 42 (G): H 8.247 8.247 8.106 0.141 RESID 43 (F): N 123.293 123.293 121.398 1.895 RESID 43 (F): HA 4.298 4.298 4.530 -0.232 RESID 43 (F): CA 60.196 60.196 59.690 0.506 RESID 43 (F): CB 38.650 38.650 39.687 -1.037 RESID 43 (F): H 8.707 8.707 9.029 -0.322 RESID 44 (L): N 120.771 120.771 119.737 1.034 RESID 44 (L): HA 3.848 3.848 4.417 -0.569 RESID 44 (L): CB 40.386 40.386 42.973 -2.587 RESID 44 (L): H 8.645 8.645 7.619 1.026 RESID 45 (G): N 107.545 107.545 108.405 -0.860 RESID 45 (G): CA 47.311 47.311 46.179 1.132 RESID 45 (G): H 7.831 7.831 7.695 0.136 RESID 46 (T): N 104.485 104.485 107.753 -3.268 RESID 46 (T): HA 3.901 3.901 4.321 -0.420 RESID 46 (T): CA 62.180 62.180 62.058 0.122 RESID 46 (T): CB 70.021 70.021 69.360 0.661 RESID 46 (T): H 6.823 6.823 7.798 -0.975 RESID 47 (T): N 123.300 123.300 118.534 4.766 RESID 47 (T): HA 4.371 4.371 4.604 -0.233 RESID 47 (T): CA 62.843 62.843 61.790 1.053 RESID 47 (T): CB 70.176 70.176 72.664 -2.488 RESID 47 (T): H 8.763 8.763 7.955 0.808 RESID 48 (C): N 128.024 128.024 123.925 4.099 RESID 48 (C): HA 4.973 4.973 5.053 -0.080 RESID 48 (C): CA 55.984 55.984 57.391 -1.407 RESID 48 (C): CB 36.282 36.282 29.470 6.812 RESID 48 (C): H 9.276 9.276 8.919 0.357 RESID 49 (T): N 131.810 131.810 122.114 9.696 RESID 49 (T): HA 4.364 4.364 4.744 -0.380 RESID 49 (T): CA 61.871 61.871 62.075 -0.204 RESID 49 (T): CB 69.789 69.789 72.897 -3.108 RESID 49 (T): H 9.194 9.194 8.821 0.373 RESID 50 (C): N 123.835 123.835 121.968 1.867 RESID 50 (C): HA 5.035 5.035 5.126 -0.091 RESID 50 (C): CA 51.880 51.880 58.227 -6.347 RESID 50 (C): CB 34.934 34.934 29.797 5.137 RESID 50 (C): H 8.879 8.879 8.594 0.285 RESID 51 (I): N 123.986 123.986 122.652 1.334 RESID 51 (I): HA 4.143 4.143 4.432 -0.289 RESID 51 (I): CA 59.619 59.619 58.934 0.685 RESID 51 (I): CB 39.380 39.380 40.084 -0.704 RESID 51 (I): H 8.098 8.098 8.889 -0.791 RESID 52 (N): N 126.122 126.122 124.127 1.995 RESID 52 (N): HA 4.716 4.716 4.825 -0.109 RESID 52 (N): CA 52.891 52.891 51.796 1.095 RESID 52 (N): CB 37.913 37.913 38.115 -0.202 RESID 52 (N): H 8.323 8.323 8.636 -0.313 RESID 53 (P): HA 4.307 4.307 4.589 -0.282 RESID 53 (P): CA 63.033 63.033 62.524 0.509 RESID 53 (P): CB 35.860 35.860 32.871 2.989 RESID 54 (C): N 123.090 123.090 117.951 5.139 RESID 54 (C): HA 5.736 5.736 5.096 0.640 RESID 54 (C): CA 54.150 54.150 56.817 -2.667 RESID 54 (C): CB 46.154 46.154 26.830 19.324 RESID 54 (C): H 8.865 8.865 8.472 0.393 RESID 55 (P): HA 4.286 4.286 4.456 -0.170 RESID 55 (P): CA 62.258 62.258 62.718 -0.460 RESID 55 (P): CB 32.450 32.450 32.355 0.095 RESID 56 (R): N 117.289 117.289 118.147 -0.858 RESID 56 (R): HA 4.485 4.485 4.454 0.031 RESID 56 (R): CA 56.121 56.121 56.831 -0.710 RESID 56 (R): CB 30.539 30.539 31.211 -0.672 RESID 56 (R): H 7.902 7.902 8.417 -0.515 N HA C CA CB H RESID 4 (P): ----- -0.117 ----- 0.921 -0.051 ----- RESID 5 (T): 3.057 0.175 ----- -0.049 0.210 0.200 RESID 6 (R): -1.597 -0.179 ----- -0.139 -0.128 -1.088 RESID 7 (R): 0.047 0.117 ----- -0.171 -0.288 0.319 RESID 8 (G): 2.629 ----- ----- 0.742 ----- 0.690 RESID 9 (L): -0.821 -0.106 ----- 1.226 1.418 0.199 RESID 10 (C): -1.557 -0.461 ----- 0.516 17.158 0.860 RESID 11 (V): -2.127 -0.368 ----- 0.163 -0.546 -1.042 RESID 12 (T): -1.993 -0.338 ----- -0.802 -0.066 0.273 RESID 13 (S): -0.318 -0.021 ----- 0.921 -0.864 -0.171 RESID 14 (G): -0.402 ----- ----- -0.180 ----- 0.341 RESID 15 (L): -0.903 -0.233 ----- 0.550 -0.426 -0.270 RESID 16 (T): 1.587 -0.346 ----- 0.140 -0.002 0.256 RESID 17 (A): -0.687 -0.346 ----- 0.341 0.855 -0.084 RESID 18 (C): -0.335 0.012 ----- -2.522 12.372 -0.078 RESID 19 (R): 0.525 -0.632 ----- 1.037 -0.556 0.785 RESID 20 (N): 1.568 -0.396 ----- 0.584 -1.043 0.544 RESID 21 (H): 1.587 -0.538 ----- 0.185 0.786 0.125 RESID 22 (C): 0.182 -1.196 ----- -3.575 10.955 0.582 RESID 23 (R): -0.466 0.038 ----- 0.882 0.215 0.409 RESID 24 (S): 3.976 -0.064 ----- 1.661 -0.812 -0.017 RESID 25 (C): 0.957 -0.084 ----- -1.957 13.280 0.080 RESID 26 (H): 6.077 -0.350 ----- 0.485 0.210 0.427 RESID 27 (R): 0.848 -0.305 ----- 1.721 -0.840 0.146 RESID 28 (G): 6.349 ----- ----- -0.665 ----- 0.651 RESID 29 (D): 3.332 -0.380 ----- 2.363 -0.998 0.208 RESID 30 (V): -4.225 -0.334 ----- -1.124 -0.895 0.057 RESID 31 (G): 2.306 ----- ----- -0.982 ----- -0.074 RESID 32 (C): 2.124 -0.173 ----- -4.420 14.636 0.062 RESID 33 (V): 0.854 -0.112 ----- -0.785 0.789 0.041 RESID 34 (R): 4.417 -0.078 ----- 1.095 -0.387 -0.327 RESID 35 (C): -0.297 0.619 ----- -2.097 12.602 -0.468 RESID 36 (S): -1.880 -0.317 ----- 0.284 -0.027 -0.904 RESID 37 (N): 0.885 -0.450 ----- -0.224 0.563 0.260 RESID 38 (A): 3.383 0.221 ----- 0.645 -2.843 1.012 RESID 39 (Q): -0.080 -0.424 ----- 0.481 1.331 -0.272 RESID 40 (C): 0.619 0.175 ----- -3.045 12.705 -0.108 RESID 41 (T): -3.195 0.072 ----- 0.380 -0.069 0.848 RESID 42 (G): -1.596 ----- ----- -0.872 ----- 0.141 RESID 43 (F): 1.895 -0.232 ----- 0.506 -1.037 -0.322 RESID 44 (L): 1.034 -0.569 ----- ----- -2.587 1.026 RESID 45 (G): -0.860 ----- ----- 1.132 ----- 0.136 RESID 46 (T): -3.268 -0.420 ----- 0.122 0.661 -0.975 RESID 47 (T): 4.766 -0.233 ----- 1.053 -2.488 0.808 RESID 48 (C): 4.099 -0.080 ----- -1.407 6.812 0.357 RESID 49 (T): 9.696 -0.380 ----- -0.204 -3.108 0.373 RESID 50 (C): 1.867 -0.091 ----- -6.347 5.137 0.285 RESID 51 (I): 1.334 -0.289 ----- 0.685 -0.704 -0.791 RESID 52 (N): 1.995 -0.109 ----- 1.095 -0.202 -0.313 RESID 53 (P): ----- -0.282 ----- 0.509 2.989 ----- RESID 54 (C): 5.139 0.640 ----- -2.667 19.324 0.393 RESID 55 (P): ----- -0.170 ----- -0.460 0.095 ----- RESID 56 (R): -0.858 0.031 ----- -0.710 -0.672 -0.515 DATA CS_STAT_INFO N RMS: 2.832 ppm Count: 51 Average Difference: -1.023 +/- 2.667 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 59 Average Difference: 0.162 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.638 ppm Count: 53 Average Difference: 0.292 +/- 1.627 ppm DATA CS_STAT_INFO CB RMS: 6.741 ppm Count: 48 Average Difference: -2.782 +/- 6.206 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 51 Average Difference: -0.097 +/- 0.511 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 117.259 0.302 RESID 3 (C): HA 4.820 4.820 5.300 -0.480 RESID 3 (C): CA 52.700 52.700 55.325 -2.625 RESID 3 (C): CB 46.651 46.651 26.681 19.970 RESID 3 (C): H 7.950 7.950 8.017 -0.067 RESID 4 (P): HA 4.505 4.505 4.581 -0.076 RESID 4 (P): CA 63.730 63.730 62.805 0.925 RESID 4 (P): CB 33.299 33.299 32.937 0.362 RESID 5 (T): N 118.207 118.207 115.520 2.687 RESID 5 (T): HA 4.814 4.814 4.723 0.091 RESID 5 (T): CA 61.618 61.618 62.145 -0.527 RESID 5 (T): CB 70.257 70.257 69.902 0.355 RESID 5 (T): H 8.529 8.529 8.384 0.145 RESID 6 (R): N 123.211 123.211 125.434 -2.223 RESID 6 (R): HA 4.528 4.528 4.704 -0.176 RESID 6 (R): CA 54.931 54.931 55.252 -0.320 RESID 6 (R): CB 32.752 32.752 33.026 -0.274 RESID 6 (R): H 7.693 7.693 8.662 -0.969 RESID 7 (R): N 121.558 121.558 121.974 -0.416 RESID 7 (R): HA 4.666 4.666 4.599 0.067 RESID 7 (R): CA 54.415 54.415 54.616 -0.201 RESID 7 (R): CB 32.673 32.673 32.897 -0.224 RESID 7 (R): H 8.450 8.450 8.143 0.307 RESID 8 (G): N 111.006 111.006 108.270 2.736 RESID 8 (G): CA 46.653 46.653 45.804 0.849 RESID 8 (G): H 9.382 9.382 8.704 0.678 RESID 9 (L): N 119.202 119.202 118.421 0.781 RESID 9 (L): HA 3.890 3.890 4.002 -0.112 RESID 9 (L): CA 57.754 57.754 56.982 0.772 RESID 9 (L): CB 42.770 42.770 41.623 1.147 RESID 9 (L): H 8.215 8.215 8.040 0.175 RESID 10 (C): N 115.050 115.050 113.676 1.374 RESID 10 (C): HA 3.890 3.890 4.284 -0.394 RESID 10 (C): CA 61.378 61.378 59.310 2.068 RESID 10 (C): CB 42.589 42.589 24.903 17.686 RESID 10 (C): H 9.282 9.282 8.280 1.002 RESID 11 (V): N 117.792 117.792 118.793 -1.001 RESID 11 (V): HA 3.771 3.771 4.263 -0.492 RESID 11 (V): CA 64.508 64.508 64.023 0.485 RESID 11 (V): CB 32.598 32.598 32.241 0.357 RESID 11 (V): H 7.315 7.315 8.191 -0.876 RESID 12 (T): N 109.816 109.816 113.321 -3.505 RESID 12 (T): HA 4.044 4.044 4.449 -0.405 RESID 12 (T): CA 63.575 63.575 62.752 0.824 RESID 12 (T): CB 69.400 69.400 69.398 0.002 RESID 12 (T): H 8.214 8.214 7.810 0.404 RESID 13 (S): N 114.455 114.455 115.308 -0.853 RESID 13 (S): HA 4.607 4.607 4.673 -0.066 RESID 13 (S): CA 59.460 59.460 58.330 1.130 RESID 13 (S): CB 64.586 64.586 65.768 -1.182 RESID 13 (S): H 7.511 7.511 7.691 -0.180 RESID 14 (G): N 109.125 109.125 109.498 -0.373 RESID 14 (G): CA 44.324 44.324 44.551 -0.227 RESID 14 (G): H 8.376 8.376 7.864 0.512 RESID 15 (L): N 120.782 120.782 121.580 -0.798 RESID 15 (L): HA 3.936 3.936 4.201 -0.265 RESID 15 (L): CA 57.986 57.986 57.104 0.882 RESID 15 (L): CB 41.526 41.526 42.010 -0.484 RESID 15 (L): H 8.469 8.469 8.643 -0.174 RESID 16 (T): N 115.887 115.887 114.529 1.358 RESID 16 (T): HA 3.602 3.602 3.943 -0.341 RESID 16 (T): CA 67.196 67.196 67.068 0.128 RESID 16 (T): CB 68.003 68.003 68.002 0.000 RESID 16 (T): H 8.487 8.487 8.294 0.193 RESID 17 (A): N 122.643 122.643 123.164 -0.521 RESID 17 (A): HA 4.014 4.014 4.380 -0.366 RESID 17 (A): CA 54.841 54.841 54.408 0.433 RESID 17 (A): CB 18.931 18.931 18.102 0.829 RESID 17 (A): H 7.609 7.609 7.734 -0.125 RESID 18 (C): N 118.252 118.252 118.572 -0.320 RESID 18 (C): HA 4.253 4.253 4.244 0.009 RESID 18 (C): CA 58.453 58.453 60.941 -2.489 RESID 18 (C): CB 37.646 37.646 25.288 12.358 RESID 18 (C): H 7.644 7.644 7.712 -0.068 RESID 19 (R): N 120.422 120.422 120.030 0.392 RESID 19 (R): HA 3.475 3.475 4.098 -0.623 RESID 19 (R): CA 60.552 60.552 59.560 0.992 RESID 19 (R): CB 29.801 29.801 30.385 -0.584 RESID 19 (R): H 9.072 9.072 8.381 0.691 RESID 20 (N): N 117.466 117.466 115.759 1.707 RESID 20 (N): HA 4.212 4.212 4.590 -0.378 RESID 20 (N): CA 55.611 55.611 55.057 0.554 RESID 20 (N): CB 37.255 37.255 38.278 -1.023 RESID 20 (N): H 8.411 8.411 7.829 0.582 RESID 21 (H): N 120.420 120.420 118.630 1.790 RESID 21 (H): HA 4.174 4.174 4.700 -0.526 RESID 21 (H): CA 59.154 59.154 58.902 0.252 RESID 21 (H): CB 31.588 31.588 30.859 0.729 RESID 21 (H): H 7.827 7.827 7.672 0.155 RESID 22 (C): N 117.510 117.510 117.164 0.346 RESID 22 (C): HA 3.159 3.159 4.288 -1.129 RESID 22 (C): CA 58.221 58.221 61.673 -3.452 RESID 22 (C): CB 37.178 37.178 26.259 10.919 RESID 22 (C): H 8.500 8.500 7.858 0.642 RESID 23 (R): N 116.564 116.564 119.028 -2.464 RESID 23 (R): HA 4.653 4.653 4.656 -0.003 RESID 23 (R): CA 57.028 57.028 56.389 0.639 RESID 23 (R): CB 30.655 30.655 30.553 0.102 RESID 23 (R): H 7.985 7.985 8.013 -0.028 RESID 24 (S): N 116.727 116.727 112.183 4.544 RESID 24 (S): HA 4.552 4.552 4.693 -0.141 RESID 24 (S): CA 57.592 57.592 56.107 1.485 RESID 24 (S): CB 65.284 65.284 66.559 -1.275 RESID 24 (S): H 7.435 7.435 7.398 0.037 RESID 25 (C): N 121.909 121.909 121.369 0.540 RESID 25 (C): HA 4.636 4.636 4.799 -0.163 RESID 25 (C): CA 56.614 56.614 58.659 -2.045 RESID 25 (C): CB 39.273 39.273 25.964 13.309 RESID 25 (C): H 9.000 9.000 8.958 0.042 RESID 26 (H): N 126.609 126.609 120.930 5.679 RESID 26 (H): HA 4.952 4.952 5.260 -0.308 RESID 26 (H): CA 54.722 54.722 54.077 0.645 RESID 26 (H): CB 32.100 32.100 31.822 0.278 RESID 26 (H): H 9.255 9.255 8.803 0.452 RESID 27 (R): N 122.033 122.033 121.268 0.765 RESID 27 (R): HA 4.022 4.022 4.309 -0.287 RESID 27 (R): CA 57.477 57.477 55.389 2.088 RESID 27 (R): CB 29.880 29.880 30.253 -0.373 RESID 27 (R): H 8.314 8.314 8.229 0.085 RESID 28 (G): N 119.213 119.213 114.491 4.722 RESID 28 (G): CA 43.972 43.972 44.607 -0.635 RESID 28 (G): H 8.495 8.495 8.199 0.296 RESID 29 (D): N 121.258 121.258 119.296 1.962 RESID 29 (D): HA 4.264 4.264 4.595 -0.331 RESID 29 (D): CA 57.446 57.446 55.604 1.842 RESID 29 (D): CB 40.438 40.438 41.351 -0.913 RESID 29 (D): H 8.646 8.646 8.444 0.202 RESID 30 (V): N 112.703 112.703 117.943 -5.240 RESID 30 (V): HA 4.223 4.223 4.205 0.018 RESID 30 (V): CA 61.407 61.407 61.500 -0.093 RESID 30 (V): CB 32.905 32.905 33.297 -0.392 RESID 30 (V): H 8.026 8.026 7.667 0.359 RESID 31 (G): N 109.481 109.481 107.293 2.188 RESID 31 (G): CA 44.366 44.366 45.016 -0.650 RESID 31 (G): H 7.511 7.511 7.500 0.011 RESID 32 (C): N 121.673 121.673 120.495 1.178 RESID 32 (C): HA 4.946 4.946 5.147 -0.201 RESID 32 (C): CA 54.181 54.181 59.038 -4.857 RESID 32 (C): CB 41.296 41.296 26.314 14.982 RESID 32 (C): H 8.554 8.554 8.585 -0.031 RESID 33 (V): N 119.401 119.401 118.981 0.420 RESID 33 (V): HA 4.795 4.795 4.942 -0.147 RESID 33 (V): CA 59.311 59.311 60.026 -0.715 RESID 33 (V): CB 36.480 36.480 35.664 0.816 RESID 33 (V): H 9.025 9.025 9.025 0.000 RESID 34 (R): N 120.394 120.394 115.863 4.531 RESID 34 (R): HA 4.699 4.699 4.863 -0.164 RESID 34 (R): CA 55.192 55.192 54.143 1.049 RESID 34 (R): CB 33.138 33.138 33.514 -0.376 RESID 34 (R): H 8.350 8.350 8.664 -0.314 RESID 35 (C): N 118.098 118.098 118.416 -0.318 RESID 35 (C): HA 6.051 6.051 5.489 0.562 RESID 35 (C): CA 55.277 55.277 57.684 -2.407 RESID 35 (C): CB 44.553 44.553 31.633 12.920 RESID 35 (C): H 8.567 8.567 9.009 -0.442 RESID 36 (S): N 114.009 114.009 115.879 -1.870 RESID 36 (S): HA 4.326 4.326 4.545 -0.219 RESID 36 (S): CA 60.945 60.945 59.663 1.282 RESID 36 (S): CB 64.743 64.743 63.879 0.864 RESID 36 (S): H 7.669 7.669 8.364 -0.695 RESID 37 (N): N 117.050 117.050 116.079 0.971 RESID 37 (N): HA 4.408 4.408 4.900 -0.492 RESID 37 (N): CA 52.086 52.086 52.472 -0.386 RESID 37 (N): CB 41.374 41.374 41.065 0.309 RESID 37 (N): H 7.755 7.755 7.478 0.277 RESID 38 (A): N 123.735 123.735 120.343 3.392 RESID 38 (A): HA 5.162 5.162 4.964 0.198 RESID 38 (A): CA 52.134 52.134 51.527 0.607 RESID 38 (A): CB 19.193 19.193 22.044 -2.851 RESID 38 (A): H 9.323 9.323 8.303 1.020 RESID 39 (Q): N 116.531 116.531 116.411 0.120 RESID 39 (Q): HA 4.313 4.313 4.801 -0.488 RESID 39 (Q): CA 54.749 54.749 54.227 0.522 RESID 39 (Q): CB 33.817 33.817 32.222 1.595 RESID 39 (Q): H 8.746 8.746 8.774 -0.028 RESID 40 (C): N 122.074 122.074 120.938 1.136 RESID 40 (C): HA 5.549 5.549 5.402 0.147 RESID 40 (C): CA 54.413 54.413 58.013 -3.600 RESID 40 (C): CB 40.902 40.902 27.307 13.595 RESID 40 (C): H 8.536 8.536 8.715 -0.179 RESID 41 (T): N 117.753 117.753 116.169 1.584 RESID 41 (T): HA 4.641 4.641 4.661 -0.020 RESID 41 (T): CA 60.550 60.550 60.112 0.438 RESID 41 (T): CB 71.033 71.033 71.471 -0.438 RESID 41 (T): H 9.779 9.779 8.856 0.923 RESID 42 (G): N 105.809 105.809 108.504 -2.695 RESID 42 (G): CA 44.015 44.015 44.870 -0.855 RESID 42 (G): H 8.247 8.247 8.345 -0.098 RESID 43 (F): N 123.293 123.293 121.246 2.047 RESID 43 (F): HA 4.298 4.298 4.419 -0.121 RESID 43 (F): CA 60.196 60.196 56.534 3.662 RESID 43 (F): CB 38.650 38.650 39.356 -0.706 RESID 43 (F): H 8.707 8.707 8.659 0.048 RESID 44 (L): N 120.771 120.771 123.332 -2.561 RESID 44 (L): HA 3.848 3.848 3.600 0.248 RESID 44 (L): CB 40.386 40.386 39.213 1.173 RESID 44 (L): H 8.645 8.645 8.446 0.199 RESID 45 (G): N 107.545 107.545 104.841 2.704 RESID 45 (G): CA 47.311 47.311 45.877 1.434 RESID 45 (G): H 7.831 7.831 7.925 -0.094 RESID 46 (T): N 104.485 104.485 111.505 -7.020 RESID 46 (T): HA 3.901 3.901 4.110 -0.209 RESID 46 (T): CA 62.180 62.180 63.445 -1.265 RESID 46 (T): CB 70.021 70.021 68.832 1.189 RESID 46 (T): H 6.823 6.823 8.096 -1.273 RESID 47 (T): N 123.300 123.300 117.259 6.041 RESID 47 (T): HA 4.371 4.371 4.615 -0.244 RESID 47 (T): CA 62.843 62.843 61.385 1.458 RESID 47 (T): CB 70.176 70.176 72.209 -2.033 RESID 47 (T): H 8.763 8.763 7.850 0.913 RESID 48 (C): N 128.024 128.024 123.440 4.584 RESID 48 (C): HA 4.973 4.973 4.978 -0.005 RESID 48 (C): CA 55.984 55.984 57.310 -1.326 RESID 48 (C): CB 36.282 36.282 29.765 6.517 RESID 48 (C): H 9.276 9.276 8.634 0.642 RESID 49 (T): N 131.810 131.810 120.890 10.920 RESID 49 (T): HA 4.364 4.364 4.739 -0.375 RESID 49 (T): CA 61.871 61.871 61.879 -0.008 RESID 49 (T): CB 69.789 69.789 72.764 -2.975 RESID 49 (T): H 9.194 9.194 8.720 0.474 RESID 50 (C): N 123.835 123.835 121.801 2.034 RESID 50 (C): HA 5.035 5.035 5.126 -0.091 RESID 50 (C): CA 51.880 51.880 58.293 -6.413 RESID 50 (C): CB 34.934 34.934 29.594 5.340 RESID 50 (C): H 8.879 8.879 8.606 0.273 RESID 51 (I): N 123.986 123.986 122.347 1.639 RESID 51 (I): HA 4.143 4.143 4.362 -0.219 RESID 51 (I): CA 59.619 59.619 59.165 0.454 RESID 51 (I): CB 39.380 39.380 39.937 -0.557 RESID 51 (I): H 8.098 8.098 8.856 -0.758 RESID 52 (N): N 126.122 126.122 125.463 0.659 RESID 52 (N): HA 4.716 4.716 4.862 -0.146 RESID 52 (N): CA 52.891 52.891 51.641 1.250 RESID 52 (N): CB 37.913 37.913 37.890 0.023 RESID 52 (N): H 8.323 8.323 8.638 -0.315 RESID 53 (P): HA 4.307 4.307 4.534 -0.227 RESID 53 (P): CA 63.033 63.033 62.453 0.580 RESID 53 (P): CB 35.860 35.860 32.726 3.134 RESID 54 (C): N 123.090 123.090 118.003 5.087 RESID 54 (C): HA 5.736 5.736 5.117 0.619 RESID 54 (C): CA 54.150 54.150 56.798 -2.648 RESID 54 (C): CB 46.154 46.154 26.825 19.329 RESID 54 (C): H 8.865 8.865 8.472 0.393 RESID 55 (P): HA 4.286 4.286 4.459 -0.173 RESID 55 (P): CA 62.258 62.258 62.743 -0.485 RESID 55 (P): CB 32.450 32.450 32.352 0.098 RESID 56 (R): N 117.289 117.289 118.240 -0.951 RESID 56 (R): HA 4.485 4.485 4.442 0.043 RESID 56 (R): CA 56.121 56.121 56.744 -0.623 RESID 56 (R): CB 30.539 30.539 31.237 -0.698 RESID 56 (R): H 7.902 7.902 8.417 -0.515 N HA C CA CB H RESID 4 (P): ----- -0.076 ----- 0.925 0.362 ----- RESID 5 (T): 2.687 0.091 ----- -0.527 0.355 0.145 RESID 6 (R): -2.223 -0.176 ----- -0.320 -0.274 -0.969 RESID 7 (R): -0.416 0.067 ----- -0.201 -0.224 0.307 RESID 8 (G): 2.736 ----- ----- 0.849 ----- 0.678 RESID 9 (L): 0.781 -0.112 ----- 0.772 1.147 0.175 RESID 10 (C): 1.374 -0.394 ----- 2.068 17.686 1.002 RESID 11 (V): -1.001 -0.492 ----- 0.485 0.357 -0.876 RESID 12 (T): -3.505 -0.405 ----- 0.824 0.002 0.404 RESID 13 (S): -0.853 -0.066 ----- 1.130 -1.182 -0.180 RESID 14 (G): -0.373 ----- ----- -0.227 ----- 0.512 RESID 15 (L): -0.798 -0.265 ----- 0.882 -0.484 -0.174 RESID 16 (T): 1.358 -0.341 ----- 0.128 0.000 0.193 RESID 17 (A): -0.521 -0.366 ----- 0.433 0.829 -0.125 RESID 18 (C): -0.320 0.009 ----- -2.489 12.358 -0.068 RESID 19 (R): 0.392 -0.623 ----- 0.992 -0.584 0.691 RESID 20 (N): 1.707 -0.378 ----- 0.554 -1.023 0.582 RESID 21 (H): 1.790 -0.526 ----- 0.252 0.729 0.155 RESID 22 (C): 0.346 -1.129 ----- -3.452 10.919 0.642 RESID 23 (R): -2.464 -0.003 ----- 0.639 0.102 -0.028 RESID 24 (S): 4.544 -0.141 ----- 1.485 -1.275 0.037 RESID 25 (C): 0.540 -0.163 ----- -2.045 13.309 0.042 RESID 26 (H): 5.679 -0.308 ----- 0.645 0.278 0.452 RESID 27 (R): 0.765 -0.287 ----- 2.088 -0.373 0.085 RESID 28 (G): 4.722 ----- ----- -0.635 ----- 0.296 RESID 29 (D): 1.962 -0.331 ----- 1.842 -0.913 0.202 RESID 30 (V): -5.240 0.018 ----- -0.093 -0.392 0.359 RESID 31 (G): 2.188 ----- ----- -0.650 ----- 0.011 RESID 32 (C): 1.178 -0.201 ----- -4.857 14.982 -0.031 RESID 33 (V): 0.420 -0.147 ----- -0.715 0.816 0.000 RESID 34 (R): 4.531 -0.164 ----- 1.049 -0.376 -0.314 RESID 35 (C): -0.318 0.562 ----- -2.407 12.920 -0.442 RESID 36 (S): -1.870 -0.219 ----- 1.282 0.864 -0.695 RESID 37 (N): 0.971 -0.492 ----- -0.386 0.309 0.277 RESID 38 (A): 3.392 0.198 ----- 0.607 -2.851 1.020 RESID 39 (Q): 0.120 -0.488 ----- 0.522 1.595 -0.028 RESID 40 (C): 1.136 0.147 ----- -3.600 13.595 -0.179 RESID 41 (T): 1.584 -0.020 ----- 0.438 -0.438 0.923 RESID 42 (G): -2.695 ----- ----- -0.855 ----- -0.098 RESID 43 (F): 2.047 -0.121 ----- 3.662 -0.706 0.048 RESID 44 (L): -2.561 0.248 ----- ----- 1.173 0.199 RESID 45 (G): 2.704 ----- ----- 1.434 ----- -0.094 RESID 46 (T): -7.020 -0.209 ----- -1.265 1.189 -1.273 RESID 47 (T): 6.041 -0.244 ----- 1.458 -2.033 0.913 RESID 48 (C): 4.584 -0.005 ----- -1.326 6.517 0.642 RESID 49 (T): 10.920 -0.375 ----- -0.008 -2.975 0.474 RESID 50 (C): 2.034 -0.091 ----- -6.413 5.340 0.273 RESID 51 (I): 1.639 -0.219 ----- 0.454 -0.557 -0.758 RESID 52 (N): 0.659 -0.146 ----- 1.250 0.023 -0.315 RESID 53 (P): ----- -0.227 ----- 0.580 3.134 ----- RESID 54 (C): 5.087 0.619 ----- -2.648 19.329 0.393 RESID 55 (P): ----- -0.173 ----- -0.485 0.098 ----- RESID 56 (R): -0.951 0.043 ----- -0.623 -0.698 -0.515 DATA CS_STAT_INFO N RMS: 3.104 ppm Count: 51 Average Difference: -0.976 +/- 2.976 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 59 Average Difference: 0.127 +/- 0.341 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: 1.798 ppm Count: 53 Average Difference: 0.172 +/- 1.807 ppm DATA CS_STAT_INFO CB RMS: 6.816 ppm Count: 48 Average Difference: -2.978 +/- 6.196 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 51 Average Difference: -0.096 +/- 0.494 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 117.624 -0.063 RESID 3 (C): HA 4.820 4.820 5.261 -0.441 RESID 3 (C): CA 52.700 52.700 55.502 -2.802 RESID 3 (C): CB 46.651 46.651 26.795 19.856 RESID 3 (C): H 7.950 7.950 8.621 -0.671 RESID 4 (P): HA 4.505 4.505 4.588 -0.083 RESID 4 (P): CA 63.730 63.730 62.997 0.733 RESID 4 (P): CB 33.299 33.299 33.083 0.216 RESID 5 (T): N 118.207 118.207 114.806 3.401 RESID 5 (T): HA 4.814 4.814 4.709 0.105 RESID 5 (T): CA 61.618 61.618 61.707 -0.089 RESID 5 (T): CB 70.257 70.257 69.847 0.410 RESID 5 (T): H 8.529 8.529 8.327 0.202 RESID 6 (R): N 123.211 123.211 125.415 -2.204 RESID 6 (R): HA 4.528 4.528 4.646 -0.118 RESID 6 (R): CA 54.931 54.931 55.168 -0.237 RESID 6 (R): CB 32.752 32.752 33.171 -0.419 RESID 6 (R): H 7.693 7.693 8.664 -0.971 RESID 7 (R): N 121.558 121.558 122.635 -1.077 RESID 7 (R): HA 4.666 4.666 4.591 0.075 RESID 7 (R): CA 54.415 54.415 54.588 -0.173 RESID 7 (R): CB 32.673 32.673 32.904 -0.231 RESID 7 (R): H 8.450 8.450 8.033 0.417 RESID 8 (G): N 111.006 111.006 108.082 2.924 RESID 8 (G): CA 46.653 46.653 45.532 1.121 RESID 8 (G): H 9.382 9.382 8.606 0.776 RESID 9 (L): N 119.202 119.202 118.324 0.878 RESID 9 (L): HA 3.890 3.890 4.081 -0.191 RESID 9 (L): CA 57.754 57.754 56.315 1.439 RESID 9 (L): CB 42.770 42.770 41.629 1.141 RESID 9 (L): H 8.215 8.215 8.084 0.131 RESID 10 (C): N 115.050 115.050 115.730 -0.680 RESID 10 (C): HA 3.890 3.890 4.481 -0.591 RESID 10 (C): CA 61.378 61.378 58.936 2.442 RESID 10 (C): CB 42.589 42.589 25.350 17.239 RESID 10 (C): H 9.282 9.282 7.946 1.336 RESID 11 (V): N 117.792 117.792 120.891 -3.099 RESID 11 (V): HA 3.771 3.771 4.000 -0.229 RESID 11 (V): CA 64.508 64.508 64.769 -0.261 RESID 11 (V): CB 32.598 32.598 32.402 0.196 RESID 11 (V): H 7.315 7.315 7.990 -0.675 RESID 12 (T): N 109.816 109.816 111.806 -1.990 RESID 12 (T): HA 4.044 4.044 4.343 -0.299 RESID 12 (T): CA 63.575 63.575 63.168 0.407 RESID 12 (T): CB 69.400 69.400 69.066 0.334 RESID 12 (T): H 8.214 8.214 7.944 0.270 RESID 13 (S): N 114.455 114.455 117.780 -3.325 RESID 13 (S): HA 4.607 4.607 4.532 0.075 RESID 13 (S): CA 59.460 59.460 58.961 0.499 RESID 13 (S): CB 64.586 64.586 63.712 0.874 RESID 13 (S): H 7.511 7.511 8.297 -0.786 RESID 14 (G): N 109.125 109.125 108.455 0.670 RESID 14 (G): CA 44.324 44.324 44.436 -0.112 RESID 14 (G): H 8.376 8.376 7.528 0.848 RESID 15 (L): N 120.782 120.782 121.332 -0.550 RESID 15 (L): HA 3.936 3.936 4.168 -0.232 RESID 15 (L): CA 57.986 57.986 57.413 0.573 RESID 15 (L): CB 41.526 41.526 41.895 -0.369 RESID 15 (L): H 8.469 8.469 8.687 -0.218 RESID 16 (T): N 115.887 115.887 114.256 1.631 RESID 16 (T): HA 3.602 3.602 3.945 -0.343 RESID 16 (T): CA 67.196 67.196 66.996 0.200 RESID 16 (T): CB 68.003 68.003 67.924 0.079 RESID 16 (T): H 8.487 8.487 8.212 0.275 RESID 17 (A): N 122.643 122.643 123.360 -0.717 RESID 17 (A): HA 4.014 4.014 4.335 -0.321 RESID 17 (A): CA 54.841 54.841 54.587 0.254 RESID 17 (A): CB 18.931 18.931 18.038 0.893 RESID 17 (A): H 7.609 7.609 7.667 -0.058 RESID 18 (C): N 118.252 118.252 118.511 -0.259 RESID 18 (C): HA 4.253 4.253 4.279 -0.026 RESID 18 (C): CA 58.453 58.453 60.718 -2.265 RESID 18 (C): CB 37.646 37.646 25.331 12.315 RESID 18 (C): H 7.644 7.644 7.731 -0.087 RESID 19 (R): N 120.422 120.422 120.020 0.402 RESID 19 (R): HA 3.475 3.475 4.100 -0.625 RESID 19 (R): CA 60.552 60.552 59.550 1.002 RESID 19 (R): CB 29.801 29.801 30.324 -0.523 RESID 19 (R): H 9.072 9.072 8.374 0.698 RESID 20 (N): N 117.466 117.466 117.493 -0.027 RESID 20 (N): HA 4.212 4.212 4.644 -0.432 RESID 20 (N): CA 55.611 55.611 55.638 -0.027 RESID 20 (N): CB 37.255 37.255 38.146 -0.891 RESID 20 (N): H 8.411 8.411 7.906 0.505 RESID 21 (H): N 120.420 120.420 121.962 -1.542 RESID 21 (H): HA 4.174 4.174 4.744 -0.570 RESID 21 (H): CA 59.154 59.154 59.936 -0.782 RESID 21 (H): CB 31.588 31.588 29.855 1.733 RESID 21 (H): H 7.827 7.827 7.953 -0.126 RESID 22 (C): N 117.510 117.510 117.354 0.156 RESID 22 (C): HA 3.159 3.159 4.316 -1.157 RESID 22 (C): CA 58.221 58.221 62.287 -4.066 RESID 22 (C): CB 37.178 37.178 26.106 11.072 RESID 22 (C): H 8.500 8.500 8.001 0.499 RESID 23 (R): N 116.564 116.564 118.777 -2.213 RESID 23 (R): HA 4.653 4.653 4.747 -0.094 RESID 23 (R): CA 57.028 57.028 57.605 -0.577 RESID 23 (R): CB 30.655 30.655 31.236 -0.581 RESID 23 (R): H 7.985 7.985 7.786 0.199 RESID 24 (S): N 116.727 116.727 113.825 2.902 RESID 24 (S): HA 4.552 4.552 4.605 -0.053 RESID 24 (S): CA 57.592 57.592 56.987 0.605 RESID 24 (S): CB 65.284 65.284 65.353 -0.069 RESID 24 (S): H 7.435 7.435 7.804 -0.369 RESID 25 (C): N 121.909 121.909 120.472 1.437 RESID 25 (C): HA 4.636 4.636 4.742 -0.106 RESID 25 (C): CA 56.614 56.614 58.518 -1.904 RESID 25 (C): CB 39.273 39.273 26.735 12.538 RESID 25 (C): H 9.000 9.000 8.872 0.128 RESID 26 (H): N 126.609 126.609 119.903 6.706 RESID 26 (H): HA 4.952 4.952 5.335 -0.383 RESID 26 (H): CA 54.722 54.722 54.300 0.422 RESID 26 (H): CB 32.100 32.100 31.824 0.276 RESID 26 (H): H 9.255 9.255 8.772 0.483 RESID 27 (R): N 122.033 122.033 121.217 0.816 RESID 27 (R): HA 4.022 4.022 4.351 -0.329 RESID 27 (R): CA 57.477 57.477 55.898 1.579 RESID 27 (R): CB 29.880 29.880 30.872 -0.992 RESID 27 (R): H 8.314 8.314 8.198 0.116 RESID 28 (G): N 119.213 119.213 112.779 6.434 RESID 28 (G): CA 43.972 43.972 44.566 -0.594 RESID 28 (G): H 8.495 8.495 7.725 0.770 RESID 29 (D): N 121.258 121.258 119.123 2.135 RESID 29 (D): HA 4.264 4.264 4.622 -0.358 RESID 29 (D): CA 57.446 57.446 55.153 2.293 RESID 29 (D): CB 40.438 40.438 41.868 -1.430 RESID 29 (D): H 8.646 8.646 8.327 0.319 RESID 30 (V): N 112.703 112.703 117.348 -4.645 RESID 30 (V): HA 4.223 4.223 4.292 -0.069 RESID 30 (V): CA 61.407 61.407 62.349 -0.942 RESID 30 (V): CB 32.905 32.905 33.680 -0.775 RESID 30 (V): H 8.026 8.026 7.737 0.289 RESID 31 (G): N 109.481 109.481 107.640 1.841 RESID 31 (G): CA 44.366 44.366 44.851 -0.485 RESID 31 (G): H 7.511 7.511 7.585 -0.074 RESID 32 (C): N 121.673 121.673 119.567 2.106 RESID 32 (C): HA 4.946 4.946 5.069 -0.123 RESID 32 (C): CA 54.181 54.181 58.770 -4.589 RESID 32 (C): CB 41.296 41.296 26.467 14.829 RESID 32 (C): H 8.554 8.554 8.507 0.047 RESID 33 (V): N 119.401 119.401 117.282 2.119 RESID 33 (V): HA 4.795 4.795 4.911 -0.116 RESID 33 (V): CA 59.311 59.311 60.073 -0.762 RESID 33 (V): CB 36.480 36.480 35.491 0.989 RESID 33 (V): H 9.025 9.025 8.905 0.120 RESID 34 (R): N 120.394 120.394 115.891 4.503 RESID 34 (R): HA 4.699 4.699 4.678 0.021 RESID 34 (R): CA 55.192 55.192 54.270 0.922 RESID 34 (R): CB 33.138 33.138 33.631 -0.493 RESID 34 (R): H 8.350 8.350 8.579 -0.229 RESID 35 (C): N 118.098 118.098 118.207 -0.109 RESID 35 (C): HA 6.051 6.051 5.404 0.647 RESID 35 (C): CA 55.277 55.277 57.309 -2.032 RESID 35 (C): CB 44.553 44.553 31.852 12.701 RESID 35 (C): H 8.567 8.567 9.166 -0.599 RESID 36 (S): N 114.009 114.009 115.091 -1.082 RESID 36 (S): HA 4.326 4.326 4.582 -0.256 RESID 36 (S): CA 60.945 60.945 60.809 0.136 RESID 36 (S): CB 64.743 64.743 64.443 0.300 RESID 36 (S): H 7.669 7.669 8.549 -0.880 RESID 37 (N): N 117.050 117.050 116.189 0.861 RESID 37 (N): HA 4.408 4.408 4.855 -0.447 RESID 37 (N): CA 52.086 52.086 52.341 -0.255 RESID 37 (N): CB 41.374 41.374 40.821 0.553 RESID 37 (N): H 7.755 7.755 7.491 0.264 RESID 38 (A): N 123.735 123.735 120.341 3.394 RESID 38 (A): HA 5.162 5.162 4.978 0.184 RESID 38 (A): CA 52.134 52.134 51.511 0.623 RESID 38 (A): CB 19.193 19.193 22.041 -2.848 RESID 38 (A): H 9.323 9.323 8.309 1.014 RESID 39 (Q): N 116.531 116.531 116.639 -0.108 RESID 39 (Q): HA 4.313 4.313 4.738 -0.425 RESID 39 (Q): CA 54.749 54.749 54.356 0.393 RESID 39 (Q): CB 33.817 33.817 32.554 1.263 RESID 39 (Q): H 8.746 8.746 9.011 -0.265 RESID 40 (C): N 122.074 122.074 121.354 0.720 RESID 40 (C): HA 5.549 5.549 5.525 0.024 RESID 40 (C): CA 54.413 54.413 57.051 -2.638 RESID 40 (C): CB 40.902 40.902 28.425 12.477 RESID 40 (C): H 8.536 8.536 8.677 -0.141 RESID 41 (T): N 117.753 117.753 120.396 -2.643 RESID 41 (T): HA 4.641 4.641 4.575 0.066 RESID 41 (T): CA 60.550 60.550 60.542 0.008 RESID 41 (T): CB 71.033 71.033 71.310 -0.277 RESID 41 (T): H 9.779 9.779 8.943 0.836 RESID 42 (G): N 105.809 105.809 108.048 -2.239 RESID 42 (G): CA 44.015 44.015 44.714 -0.699 RESID 42 (G): H 8.247 8.247 8.338 -0.091 RESID 43 (F): N 123.293 123.293 121.722 1.571 RESID 43 (F): HA 4.298 4.298 4.388 -0.090 RESID 43 (F): CA 60.196 60.196 57.408 2.788 RESID 43 (F): CB 38.650 38.650 39.336 -0.686 RESID 43 (F): H 8.707 8.707 8.682 0.025 RESID 44 (L): N 120.771 120.771 124.208 -3.437 RESID 44 (L): HA 3.848 3.848 3.758 0.090 RESID 44 (L): CB 40.386 40.386 39.417 0.969 RESID 44 (L): H 8.645 8.645 8.222 0.423 RESID 45 (G): N 107.545 107.545 105.781 1.764 RESID 45 (G): CA 47.311 47.311 45.073 2.238 RESID 45 (G): H 7.831 7.831 7.756 0.075 RESID 46 (T): N 104.485 104.485 112.679 -8.194 RESID 46 (T): HA 3.901 3.901 4.553 -0.652 RESID 46 (T): CA 62.180 62.180 62.044 0.136 RESID 46 (T): CB 70.021 70.021 70.742 -0.721 RESID 46 (T): H 6.823 6.823 8.706 -1.883 RESID 47 (T): N 123.300 123.300 118.010 5.290 RESID 47 (T): HA 4.371 4.371 4.618 -0.247 RESID 47 (T): CA 62.843 62.843 61.244 1.599 RESID 47 (T): CB 70.176 70.176 72.141 -1.964 RESID 47 (T): H 8.763 8.763 8.120 0.643 RESID 48 (C): N 128.024 128.024 124.342 3.682 RESID 48 (C): HA 4.973 4.973 5.059 -0.086 RESID 48 (C): CA 55.984 55.984 57.494 -1.510 RESID 48 (C): CB 36.282 36.282 29.098 7.184 RESID 48 (C): H 9.276 9.276 8.963 0.313 RESID 49 (T): N 131.810 131.810 122.203 9.607 RESID 49 (T): HA 4.364 4.364 4.747 -0.383 RESID 49 (T): CA 61.871 61.871 62.090 -0.219 RESID 49 (T): CB 69.789 69.789 72.787 -2.998 RESID 49 (T): H 9.194 9.194 8.759 0.435 RESID 50 (C): N 123.835 123.835 122.335 1.500 RESID 50 (C): HA 5.035 5.035 5.103 -0.068 RESID 50 (C): CA 51.880 51.880 58.248 -6.368 RESID 50 (C): CB 34.934 34.934 29.737 5.197 RESID 50 (C): H 8.879 8.879 8.597 0.282 RESID 51 (I): N 123.986 123.986 122.345 1.641 RESID 51 (I): HA 4.143 4.143 4.365 -0.222 RESID 51 (I): CA 59.619 59.619 59.193 0.426 RESID 51 (I): CB 39.380 39.380 40.081 -0.701 RESID 51 (I): H 8.098 8.098 8.797 -0.699 RESID 52 (N): N 126.122 126.122 124.561 1.561 RESID 52 (N): HA 4.716 4.716 4.872 -0.156 RESID 52 (N): CA 52.891 52.891 51.384 1.507 RESID 52 (N): CB 37.913 37.913 37.911 0.001 RESID 52 (N): H 8.323 8.323 8.683 -0.360 RESID 53 (P): HA 4.307 4.307 4.617 -0.310 RESID 53 (P): CA 63.033 63.033 62.624 0.409 RESID 53 (P): CB 35.860 35.860 32.819 3.041 RESID 54 (C): N 123.090 123.090 117.916 5.174 RESID 54 (C): HA 5.736 5.736 5.093 0.643 RESID 54 (C): CA 54.150 54.150 56.846 -2.696 RESID 54 (C): CB 46.154 46.154 26.640 19.514 RESID 54 (C): H 8.865 8.865 8.467 0.398 RESID 55 (P): HA 4.286 4.286 4.425 -0.139 RESID 55 (P): CA 62.258 62.258 62.706 -0.448 RESID 55 (P): CB 32.450 32.450 32.260 0.190 RESID 56 (R): N 117.289 117.289 117.747 -0.458 RESID 56 (R): HA 4.485 4.485 4.311 0.174 RESID 56 (R): CA 56.121 56.121 55.652 0.469 RESID 56 (R): CB 30.539 30.539 30.421 0.118 RESID 56 (R): H 7.902 7.902 8.392 -0.490 N HA C CA CB H RESID 4 (P): ----- -0.083 ----- 0.733 0.216 ----- RESID 5 (T): 3.401 0.105 ----- -0.089 0.410 0.202 RESID 6 (R): -2.204 -0.118 ----- -0.237 -0.419 -0.971 RESID 7 (R): -1.077 0.075 ----- -0.173 -0.231 0.417 RESID 8 (G): 2.924 ----- ----- 1.121 ----- 0.776 RESID 9 (L): 0.878 -0.191 ----- 1.439 1.141 0.131 RESID 10 (C): -0.680 -0.591 ----- 2.442 17.239 1.336 RESID 11 (V): -3.099 -0.229 ----- -0.261 0.196 -0.675 RESID 12 (T): -1.990 -0.299 ----- 0.407 0.334 0.270 RESID 13 (S): -3.325 0.075 ----- 0.499 0.874 -0.786 RESID 14 (G): 0.670 ----- ----- -0.112 ----- 0.848 RESID 15 (L): -0.550 -0.232 ----- 0.573 -0.369 -0.218 RESID 16 (T): 1.631 -0.343 ----- 0.200 0.079 0.275 RESID 17 (A): -0.717 -0.321 ----- 0.254 0.893 -0.058 RESID 18 (C): -0.259 -0.026 ----- -2.265 12.315 -0.087 RESID 19 (R): 0.402 -0.625 ----- 1.002 -0.523 0.698 RESID 20 (N): -0.027 -0.432 ----- -0.027 -0.891 0.505 RESID 21 (H): -1.542 -0.570 ----- -0.782 1.733 -0.126 RESID 22 (C): 0.156 -1.157 ----- -4.066 11.072 0.499 RESID 23 (R): -2.213 -0.094 ----- -0.577 -0.581 0.199 RESID 24 (S): 2.902 -0.053 ----- 0.605 -0.069 -0.369 RESID 25 (C): 1.437 -0.106 ----- -1.904 12.538 0.128 RESID 26 (H): 6.706 -0.383 ----- 0.422 0.276 0.483 RESID 27 (R): 0.816 -0.329 ----- 1.579 -0.992 0.116 RESID 28 (G): 6.434 ----- ----- -0.594 ----- 0.770 RESID 29 (D): 2.135 -0.358 ----- 2.293 -1.430 0.319 RESID 30 (V): -4.645 -0.069 ----- -0.942 -0.775 0.289 RESID 31 (G): 1.841 ----- ----- -0.485 ----- -0.074 RESID 32 (C): 2.106 -0.123 ----- -4.589 14.829 0.047 RESID 33 (V): 2.119 -0.116 ----- -0.762 0.989 0.120 RESID 34 (R): 4.503 0.021 ----- 0.922 -0.493 -0.229 RESID 35 (C): -0.109 0.647 ----- -2.032 12.701 -0.599 RESID 36 (S): -1.082 -0.256 ----- 0.136 0.300 -0.880 RESID 37 (N): 0.861 -0.447 ----- -0.255 0.553 0.264 RESID 38 (A): 3.394 0.184 ----- 0.623 -2.848 1.014 RESID 39 (Q): -0.108 -0.425 ----- 0.393 1.263 -0.265 RESID 40 (C): 0.720 0.024 ----- -2.638 12.477 -0.141 RESID 41 (T): -2.643 0.066 ----- 0.008 -0.277 0.836 RESID 42 (G): -2.239 ----- ----- -0.699 ----- -0.091 RESID 43 (F): 1.571 -0.090 ----- 2.788 -0.686 0.025 RESID 44 (L): -3.437 0.090 ----- ----- 0.969 0.423 RESID 45 (G): 1.764 ----- ----- 2.238 ----- 0.075 RESID 46 (T): -8.194 -0.652 ----- 0.136 -0.721 -1.883 RESID 47 (T): 5.290 -0.247 ----- 1.599 -1.964 0.643 RESID 48 (C): 3.682 -0.086 ----- -1.510 7.184 0.313 RESID 49 (T): 9.607 -0.383 ----- -0.219 -2.998 0.435 RESID 50 (C): 1.500 -0.068 ----- -6.368 5.197 0.282 RESID 51 (I): 1.641 -0.222 ----- 0.426 -0.701 -0.699 RESID 52 (N): 1.561 -0.156 ----- 1.507 0.001 -0.360 RESID 53 (P): ----- -0.310 ----- 0.409 3.041 ----- RESID 54 (C): 5.174 0.643 ----- -2.696 19.514 0.398 RESID 55 (P): ----- -0.139 ----- -0.448 0.190 ----- RESID 56 (R): -0.458 0.174 ----- 0.469 0.118 -0.490 DATA CS_STAT_INFO N RMS: 3.126 ppm Count: 51 Average Difference: -0.729 +/- 3.070 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 59 Average Difference: 0.144 +/- 0.348 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: 1.732 ppm Count: 53 Average Difference: 0.232 +/- 1.733 ppm DATA CS_STAT_INFO CB RMS: 6.719 ppm Count: 48 Average Difference: -2.949 +/- 6.101 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 51 Average Difference: -0.068 +/- 0.577 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 116.228 1.333 RESID 3 (C): HA 4.820 4.820 5.259 -0.439 RESID 3 (C): CA 52.700 52.700 55.170 -2.470 RESID 3 (C): CB 46.651 46.651 26.751 19.900 RESID 3 (C): H 7.950 7.950 7.951 -0.001 RESID 4 (P): HA 4.505 4.505 4.841 -0.336 RESID 4 (P): CA 63.730 63.730 62.999 0.731 RESID 4 (P): CB 33.299 33.299 32.548 0.751 RESID 5 (T): N 118.207 118.207 115.279 2.928 RESID 5 (T): HA 4.814 4.814 4.665 0.149 RESID 5 (T): CA 61.618 61.618 62.117 -0.499 RESID 5 (T): CB 70.257 70.257 69.735 0.522 RESID 5 (T): H 8.529 8.529 8.354 0.175 RESID 6 (R): N 123.211 123.211 126.917 -3.706 RESID 6 (R): HA 4.528 4.528 4.647 -0.119 RESID 6 (R): CA 54.931 54.931 55.364 -0.433 RESID 6 (R): CB 32.752 32.752 32.714 0.038 RESID 6 (R): H 7.693 7.693 8.473 -0.780 RESID 7 (R): N 121.558 121.558 119.722 1.836 RESID 7 (R): HA 4.666 4.666 4.459 0.207 RESID 7 (R): CA 54.415 54.415 56.145 -1.730 RESID 7 (R): CB 32.673 32.673 32.063 0.610 RESID 7 (R): H 8.450 8.450 8.433 0.017 RESID 8 (G): N 111.006 111.006 108.877 2.129 RESID 8 (G): CA 46.653 46.653 45.011 1.642 RESID 8 (G): H 9.382 9.382 8.269 1.113 RESID 9 (L): N 119.202 119.202 120.380 -1.178 RESID 9 (L): HA 3.890 3.890 4.084 -0.194 RESID 9 (L): CA 57.754 57.754 56.495 1.259 RESID 9 (L): CB 42.770 42.770 41.576 1.194 RESID 9 (L): H 8.215 8.215 7.921 0.294 RESID 10 (C): N 115.050 115.050 115.670 -0.620 RESID 10 (C): HA 3.890 3.890 4.421 -0.531 RESID 10 (C): CA 61.378 61.378 59.552 1.826 RESID 10 (C): CB 42.589 42.589 24.695 17.894 RESID 10 (C): H 9.282 9.282 8.390 0.892 RESID 11 (V): N 117.792 117.792 120.873 -3.081 RESID 11 (V): HA 3.771 3.771 4.258 -0.487 RESID 11 (V): CA 64.508 64.508 64.227 0.281 RESID 11 (V): CB 32.598 32.598 32.494 0.104 RESID 11 (V): H 7.315 7.315 8.098 -0.783 RESID 12 (T): N 109.816 109.816 110.156 -0.340 RESID 12 (T): HA 4.044 4.044 4.494 -0.450 RESID 12 (T): CA 63.575 63.575 63.148 0.427 RESID 12 (T): CB 69.400 69.400 70.264 -0.864 RESID 12 (T): H 8.214 8.214 7.711 0.503 RESID 13 (S): N 114.455 114.455 116.275 -1.820 RESID 13 (S): HA 4.607 4.607 4.658 -0.051 RESID 13 (S): CA 59.460 59.460 58.641 0.820 RESID 13 (S): CB 64.586 64.586 65.529 -0.943 RESID 13 (S): H 7.511 7.511 7.786 -0.275 RESID 14 (G): N 109.125 109.125 109.858 -0.733 RESID 14 (G): CA 44.324 44.324 44.604 -0.280 RESID 14 (G): H 8.376 8.376 7.840 0.536 RESID 15 (L): N 120.782 120.782 121.306 -0.524 RESID 15 (L): HA 3.936 3.936 4.297 -0.361 RESID 15 (L): CA 57.986 57.986 57.145 0.841 RESID 15 (L): CB 41.526 41.526 42.093 -0.567 RESID 15 (L): H 8.469 8.469 8.708 -0.239 RESID 16 (T): N 115.887 115.887 114.704 1.183 RESID 16 (T): HA 3.602 3.602 3.956 -0.354 RESID 16 (T): CA 67.196 67.196 67.157 0.039 RESID 16 (T): CB 68.003 68.003 68.033 -0.030 RESID 16 (T): H 8.487 8.487 8.333 0.154 RESID 17 (A): N 122.643 122.643 123.347 -0.704 RESID 17 (A): HA 4.014 4.014 4.356 -0.342 RESID 17 (A): CA 54.841 54.841 54.506 0.335 RESID 17 (A): CB 18.931 18.931 18.066 0.865 RESID 17 (A): H 7.609 7.609 7.664 -0.055 RESID 18 (C): N 118.252 118.252 118.462 -0.210 RESID 18 (C): HA 4.253 4.253 4.225 0.028 RESID 18 (C): CA 58.453 58.453 60.986 -2.533 RESID 18 (C): CB 37.646 37.646 25.220 12.426 RESID 18 (C): H 7.644 7.644 7.757 -0.113 RESID 19 (R): N 120.422 120.422 120.343 0.079 RESID 19 (R): HA 3.475 3.475 4.093 -0.618 RESID 19 (R): CA 60.552 60.552 59.606 0.946 RESID 19 (R): CB 29.801 29.801 30.365 -0.564 RESID 19 (R): H 9.072 9.072 8.384 0.688 RESID 20 (N): N 117.466 117.466 115.952 1.514 RESID 20 (N): HA 4.212 4.212 4.563 -0.351 RESID 20 (N): CA 55.611 55.611 55.302 0.309 RESID 20 (N): CB 37.255 37.255 38.301 -1.046 RESID 20 (N): H 8.411 8.411 7.854 0.557 RESID 21 (H): N 120.420 120.420 117.514 2.906 RESID 21 (H): HA 4.174 4.174 4.534 -0.360 RESID 21 (H): CA 59.154 59.154 59.491 -0.337 RESID 21 (H): CB 31.588 31.588 30.761 0.827 RESID 21 (H): H 7.827 7.827 7.759 0.068 RESID 22 (C): N 117.510 117.510 118.091 -0.581 RESID 22 (C): HA 3.159 3.159 4.386 -1.227 RESID 22 (C): CA 58.221 58.221 61.773 -3.552 RESID 22 (C): CB 37.178 37.178 26.399 10.779 RESID 22 (C): H 8.500 8.500 7.836 0.664 RESID 23 (R): N 116.564 116.564 117.085 -0.521 RESID 23 (R): HA 4.653 4.653 4.718 -0.065 RESID 23 (R): CA 57.028 57.028 56.397 0.631 RESID 23 (R): CB 30.655 30.655 30.337 0.318 RESID 23 (R): H 7.985 7.985 7.855 0.130 RESID 24 (S): N 116.727 116.727 113.033 3.694 RESID 24 (S): HA 4.552 4.552 4.577 -0.025 RESID 24 (S): CA 57.592 57.592 56.498 1.094 RESID 24 (S): CB 65.284 65.284 66.846 -1.562 RESID 24 (S): H 7.435 7.435 7.408 0.027 RESID 25 (C): N 121.909 121.909 120.182 1.727 RESID 25 (C): HA 4.636 4.636 4.708 -0.072 RESID 25 (C): CA 56.614 56.614 58.426 -1.812 RESID 25 (C): CB 39.273 39.273 26.055 13.218 RESID 25 (C): H 9.000 9.000 8.809 0.191 RESID 26 (H): N 126.609 126.609 120.244 6.365 RESID 26 (H): HA 4.952 4.952 5.154 -0.202 RESID 26 (H): CA 54.722 54.722 54.399 0.323 RESID 26 (H): CB 32.100 32.100 31.702 0.398 RESID 26 (H): H 9.255 9.255 8.812 0.443 RESID 27 (R): N 122.033 122.033 121.234 0.799 RESID 27 (R): HA 4.022 4.022 4.318 -0.296 RESID 27 (R): CA 57.477 57.477 55.779 1.698 RESID 27 (R): CB 29.880 29.880 30.719 -0.839 RESID 27 (R): H 8.314 8.314 8.214 0.100 RESID 28 (G): N 119.213 119.213 112.715 6.498 RESID 28 (G): CA 43.972 43.972 44.656 -0.684 RESID 28 (G): H 8.495 8.495 7.817 0.678 RESID 29 (D): N 121.258 121.258 117.987 3.271 RESID 29 (D): HA 4.264 4.264 4.655 -0.391 RESID 29 (D): CA 57.446 57.446 55.161 2.285 RESID 29 (D): CB 40.438 40.438 41.307 -0.869 RESID 29 (D): H 8.646 8.646 8.259 0.387 RESID 30 (V): N 112.703 112.703 117.480 -4.777 RESID 30 (V): HA 4.223 4.223 4.462 -0.239 RESID 30 (V): CA 61.407 61.407 63.105 -1.698 RESID 30 (V): CB 32.905 32.905 34.146 -1.241 RESID 30 (V): H 8.026 8.026 7.899 0.127 RESID 31 (G): N 109.481 109.481 107.878 1.603 RESID 31 (G): CA 44.366 44.366 45.295 -0.929 RESID 31 (G): H 7.511 7.511 7.587 -0.076 RESID 32 (C): N 121.673 121.673 119.606 2.067 RESID 32 (C): HA 4.946 4.946 5.053 -0.107 RESID 32 (C): CA 54.181 54.181 58.456 -4.276 RESID 32 (C): CB 41.296 41.296 26.372 14.924 RESID 32 (C): H 8.554 8.554 8.487 0.067 RESID 33 (V): N 119.401 119.401 116.998 2.403 RESID 33 (V): HA 4.795 4.795 4.928 -0.133 RESID 33 (V): CA 59.311 59.311 59.592 -0.281 RESID 33 (V): CB 36.480 36.480 35.582 0.898 RESID 33 (V): H 9.025 9.025 9.044 -0.019 RESID 34 (R): N 120.394 120.394 115.822 4.572 RESID 34 (R): HA 4.699 4.699 4.898 -0.199 RESID 34 (R): CA 55.192 55.192 54.087 1.105 RESID 34 (R): CB 33.138 33.138 33.578 -0.440 RESID 34 (R): H 8.350 8.350 8.680 -0.330 RESID 35 (C): N 118.098 118.098 118.439 -0.341 RESID 35 (C): HA 6.051 6.051 5.426 0.625 RESID 35 (C): CA 55.277 55.277 57.443 -2.166 RESID 35 (C): CB 44.553 44.553 31.920 12.633 RESID 35 (C): H 8.567 8.567 9.050 -0.483 RESID 36 (S): N 114.009 114.009 115.965 -1.956 RESID 36 (S): HA 4.326 4.326 4.596 -0.270 RESID 36 (S): CA 60.945 60.945 60.174 0.771 RESID 36 (S): CB 64.743 64.743 64.533 0.210 RESID 36 (S): H 7.669 7.669 8.478 -0.809 RESID 37 (N): N 117.050 117.050 116.286 0.764 RESID 37 (N): HA 4.408 4.408 4.881 -0.473 RESID 37 (N): CA 52.086 52.086 52.446 -0.360 RESID 37 (N): CB 41.374 41.374 41.038 0.336 RESID 37 (N): H 7.755 7.755 7.513 0.242 RESID 38 (A): N 123.735 123.735 120.359 3.376 RESID 38 (A): HA 5.162 5.162 4.954 0.208 RESID 38 (A): CA 52.134 52.134 51.503 0.631 RESID 38 (A): CB 19.193 19.193 22.041 -2.848 RESID 38 (A): H 9.323 9.323 8.304 1.019 RESID 39 (Q): N 116.531 116.531 117.432 -0.901 RESID 39 (Q): HA 4.313 4.313 4.717 -0.404 RESID 39 (Q): CA 54.749 54.749 54.186 0.563 RESID 39 (Q): CB 33.817 33.817 32.167 1.650 RESID 39 (Q): H 8.746 8.746 8.979 -0.233 RESID 40 (C): N 122.074 122.074 120.205 1.869 RESID 40 (C): HA 5.549 5.549 5.526 0.023 RESID 40 (C): CA 54.413 54.413 57.661 -3.248 RESID 40 (C): CB 40.902 40.902 28.547 12.355 RESID 40 (C): H 8.536 8.536 8.700 -0.164 RESID 41 (T): N 117.753 117.753 115.104 2.649 RESID 41 (T): HA 4.641 4.641 4.609 0.032 RESID 41 (T): CA 60.550 60.550 60.092 0.458 RESID 41 (T): CB 71.033 71.033 71.109 -0.076 RESID 41 (T): H 9.779 9.779 9.040 0.739 RESID 42 (G): N 105.809 105.809 108.016 -2.207 RESID 42 (G): CA 44.015 44.015 44.893 -0.878 RESID 42 (G): H 8.247 8.247 8.181 0.066 RESID 43 (F): N 123.293 123.293 120.939 2.354 RESID 43 (F): HA 4.298 4.298 4.543 -0.245 RESID 43 (F): CA 60.196 60.196 59.431 0.765 RESID 43 (F): CB 38.650 38.650 39.441 -0.791 RESID 43 (F): H 8.707 8.707 8.903 -0.196 RESID 44 (L): N 120.771 120.771 117.344 3.427 RESID 44 (L): HA 3.848 3.848 4.367 -0.519 RESID 44 (L): CB 40.386 40.386 43.146 -2.760 RESID 44 (L): H 8.645 8.645 7.703 0.942 RESID 45 (G): N 107.545 107.545 108.488 -0.943 RESID 45 (G): CA 47.311 47.311 45.962 1.349 RESID 45 (G): H 7.831 7.831 7.527 0.304 RESID 46 (T): N 104.485 104.485 109.495 -5.010 RESID 46 (T): HA 3.901 3.901 4.162 -0.261 RESID 46 (T): CA 62.180 62.180 62.736 -0.556 RESID 46 (T): CB 70.021 70.021 69.264 0.756 RESID 46 (T): H 6.823 6.823 7.751 -0.928 RESID 47 (T): N 123.300 123.300 118.115 5.185 RESID 47 (T): HA 4.371 4.371 5.063 -0.692 RESID 47 (T): CA 62.843 62.843 61.618 1.225 RESID 47 (T): CB 70.176 70.176 72.429 -2.253 RESID 47 (T): H 8.763 8.763 7.700 1.063 RESID 48 (C): N 128.024 128.024 124.626 3.398 RESID 48 (C): HA 4.973 4.973 4.934 0.039 RESID 48 (C): CA 55.984 55.984 57.117 -1.133 RESID 48 (C): CB 36.282 36.282 28.619 7.662 RESID 48 (C): H 9.276 9.276 8.835 0.441 RESID 49 (T): N 131.810 131.810 121.560 10.250 RESID 49 (T): HA 4.364 4.364 4.700 -0.336 RESID 49 (T): CA 61.871 61.871 61.624 0.247 RESID 49 (T): CB 69.789 69.789 72.702 -2.913 RESID 49 (T): H 9.194 9.194 8.889 0.305 RESID 50 (C): N 123.835 123.835 121.592 2.243 RESID 50 (C): HA 5.035 5.035 5.100 -0.065 RESID 50 (C): CA 51.880 51.880 58.154 -6.274 RESID 50 (C): CB 34.934 34.934 29.423 5.511 RESID 50 (C): H 8.879 8.879 8.637 0.242 RESID 51 (I): N 123.986 123.986 122.356 1.630 RESID 51 (I): HA 4.143 4.143 4.356 -0.213 RESID 51 (I): CA 59.619 59.619 59.245 0.374 RESID 51 (I): CB 39.380 39.380 39.957 -0.577 RESID 51 (I): H 8.098 8.098 8.815 -0.717 RESID 52 (N): N 126.122 126.122 125.204 0.918 RESID 52 (N): HA 4.716 4.716 4.871 -0.155 RESID 52 (N): CA 52.891 52.891 51.598 1.293 RESID 52 (N): CB 37.913 37.913 37.917 -0.004 RESID 52 (N): H 8.323 8.323 8.610 -0.287 RESID 53 (P): HA 4.307 4.307 4.532 -0.225 RESID 53 (P): CA 63.033 63.033 62.395 0.638 RESID 53 (P): CB 35.860 35.860 32.772 3.088 RESID 54 (C): N 123.090 123.090 117.641 5.449 RESID 54 (C): HA 5.736 5.736 5.090 0.646 RESID 54 (C): CA 54.150 54.150 56.859 -2.709 RESID 54 (C): CB 46.154 46.154 26.867 19.287 RESID 54 (C): H 8.865 8.865 8.466 0.399 RESID 55 (P): HA 4.286 4.286 4.451 -0.165 RESID 55 (P): CA 62.258 62.258 62.745 -0.486 RESID 55 (P): CB 32.450 32.450 32.355 0.095 RESID 56 (R): N 117.289 117.289 118.038 -0.749 RESID 56 (R): HA 4.485 4.485 4.447 0.038 RESID 56 (R): CA 56.121 56.121 56.828 -0.707 RESID 56 (R): CB 30.539 30.539 31.239 -0.701 RESID 56 (R): H 7.902 7.902 8.413 -0.511 N HA C CA CB H RESID 4 (P): ----- -0.336 ----- 0.731 0.751 ----- RESID 5 (T): 2.928 0.149 ----- -0.499 0.522 0.175 RESID 6 (R): -3.706 -0.119 ----- -0.433 0.038 -0.780 RESID 7 (R): 1.836 0.207 ----- -1.730 0.610 0.017 RESID 8 (G): 2.129 ----- ----- 1.642 ----- 1.113 RESID 9 (L): -1.178 -0.194 ----- 1.259 1.194 0.294 RESID 10 (C): -0.620 -0.531 ----- 1.826 17.894 0.892 RESID 11 (V): -3.081 -0.487 ----- 0.281 0.104 -0.783 RESID 12 (T): -0.340 -0.450 ----- 0.427 -0.864 0.503 RESID 13 (S): -1.820 -0.051 ----- 0.820 -0.943 -0.275 RESID 14 (G): -0.733 ----- ----- -0.280 ----- 0.536 RESID 15 (L): -0.524 -0.361 ----- 0.841 -0.567 -0.239 RESID 16 (T): 1.183 -0.354 ----- 0.039 -0.030 0.154 RESID 17 (A): -0.704 -0.342 ----- 0.335 0.865 -0.055 RESID 18 (C): -0.210 0.028 ----- -2.533 12.426 -0.113 RESID 19 (R): 0.079 -0.618 ----- 0.946 -0.564 0.688 RESID 20 (N): 1.514 -0.351 ----- 0.309 -1.046 0.557 RESID 21 (H): 2.906 -0.360 ----- -0.337 0.827 0.068 RESID 22 (C): -0.581 -1.227 ----- -3.552 10.779 0.664 RESID 23 (R): -0.521 -0.065 ----- 0.631 0.318 0.130 RESID 24 (S): 3.694 -0.025 ----- 1.094 -1.562 0.027 RESID 25 (C): 1.727 -0.072 ----- -1.812 13.218 0.191 RESID 26 (H): 6.365 -0.202 ----- 0.323 0.398 0.443 RESID 27 (R): 0.799 -0.296 ----- 1.698 -0.839 0.100 RESID 28 (G): 6.498 ----- ----- -0.684 ----- 0.678 RESID 29 (D): 3.271 -0.391 ----- 2.285 -0.869 0.387 RESID 30 (V): -4.777 -0.239 ----- -1.698 -1.241 0.127 RESID 31 (G): 1.603 ----- ----- -0.929 ----- -0.076 RESID 32 (C): 2.067 -0.107 ----- -4.276 14.924 0.067 RESID 33 (V): 2.403 -0.133 ----- -0.281 0.898 -0.019 RESID 34 (R): 4.572 -0.199 ----- 1.105 -0.440 -0.330 RESID 35 (C): -0.341 0.625 ----- -2.166 12.633 -0.483 RESID 36 (S): -1.956 -0.270 ----- 0.771 0.210 -0.809 RESID 37 (N): 0.764 -0.473 ----- -0.360 0.336 0.242 RESID 38 (A): 3.376 0.208 ----- 0.631 -2.848 1.019 RESID 39 (Q): -0.901 -0.404 ----- 0.563 1.650 -0.233 RESID 40 (C): 1.869 0.023 ----- -3.248 12.355 -0.164 RESID 41 (T): 2.649 0.032 ----- 0.458 -0.076 0.739 RESID 42 (G): -2.207 ----- ----- -0.878 ----- 0.066 RESID 43 (F): 2.354 -0.245 ----- 0.765 -0.791 -0.196 RESID 44 (L): 3.427 -0.519 ----- ----- -2.760 0.942 RESID 45 (G): -0.943 ----- ----- 1.349 ----- 0.304 RESID 46 (T): -5.010 -0.261 ----- -0.556 0.756 -0.928 RESID 47 (T): 5.185 -0.692 ----- 1.225 -2.253 1.063 RESID 48 (C): 3.398 0.039 ----- -1.133 7.662 0.441 RESID 49 (T): 10.250 -0.336 ----- 0.247 -2.913 0.305 RESID 50 (C): 2.243 -0.065 ----- -6.274 5.511 0.242 RESID 51 (I): 1.630 -0.213 ----- 0.374 -0.577 -0.717 RESID 52 (N): 0.918 -0.155 ----- 1.293 -0.004 -0.287 RESID 53 (P): ----- -0.225 ----- 0.638 3.088 ----- RESID 54 (C): 5.449 0.646 ----- -2.709 19.287 0.399 RESID 55 (P): ----- -0.165 ----- -0.486 0.095 ----- RESID 56 (R): -0.749 0.038 ----- -0.707 -0.701 -0.511 DATA CS_STAT_INFO N RMS: 3.085 ppm Count: 51 Average Difference: -1.167 +/- 2.885 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 59 Average Difference: 0.165 +/- 0.347 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: 1.679 ppm Count: 53 Average Difference: 0.285 +/- 1.670 ppm DATA CS_STAT_INFO CB RMS: 6.794 ppm Count: 48 Average Difference: -2.862 +/- 6.227 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 51 Average Difference: -0.129 +/- 0.499 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 116.092 1.469 RESID 3 (C): HA 4.820 4.820 5.231 -0.411 RESID 3 (C): CA 52.700 52.700 55.855 -3.155 RESID 3 (C): CB 46.651 46.651 26.378 20.273 RESID 3 (C): H 7.950 7.950 8.473 -0.523 RESID 4 (P): HA 4.505 4.505 4.577 -0.072 RESID 4 (P): CA 63.730 63.730 62.787 0.943 RESID 4 (P): CB 33.299 33.299 32.844 0.455 RESID 5 (T): N 118.207 118.207 115.673 2.534 RESID 5 (T): HA 4.814 4.814 4.723 0.091 RESID 5 (T): CA 61.618 61.618 62.014 -0.396 RESID 5 (T): CB 70.257 70.257 69.700 0.557 RESID 5 (T): H 8.529 8.529 8.338 0.191 RESID 6 (R): N 123.211 123.211 125.300 -2.089 RESID 6 (R): HA 4.528 4.528 4.608 -0.080 RESID 6 (R): CA 54.931 54.931 55.242 -0.311 RESID 6 (R): CB 32.752 32.752 33.328 -0.576 RESID 6 (R): H 7.693 7.693 8.549 -0.856 RESID 7 (R): N 121.558 121.558 122.423 -0.865 RESID 7 (R): HA 4.666 4.666 4.603 0.063 RESID 7 (R): CA 54.415 54.415 54.619 -0.204 RESID 7 (R): CB 32.673 32.673 32.714 -0.041 RESID 7 (R): H 8.450 8.450 8.040 0.410 RESID 8 (G): N 111.006 111.006 108.178 2.828 RESID 8 (G): CA 46.653 46.653 45.734 0.919 RESID 8 (G): H 9.382 9.382 8.700 0.682 RESID 9 (L): N 119.202 119.202 118.487 0.715 RESID 9 (L): HA 3.890 3.890 4.011 -0.121 RESID 9 (L): CA 57.754 57.754 56.936 0.818 RESID 9 (L): CB 42.770 42.770 41.614 1.156 RESID 9 (L): H 8.215 8.215 8.048 0.167 RESID 10 (C): N 115.050 115.050 114.051 0.999 RESID 10 (C): HA 3.890 3.890 4.274 -0.384 RESID 10 (C): CA 61.378 61.378 59.514 1.864 RESID 10 (C): CB 42.589 42.589 24.914 17.675 RESID 10 (C): H 9.282 9.282 8.295 0.987 RESID 11 (V): N 117.792 117.792 118.638 -0.846 RESID 11 (V): HA 3.771 3.771 4.329 -0.558 RESID 11 (V): CA 64.508 64.508 64.083 0.425 RESID 11 (V): CB 32.598 32.598 31.961 0.637 RESID 11 (V): H 7.315 7.315 8.171 -0.856 RESID 12 (T): N 109.816 109.816 113.430 -3.614 RESID 12 (T): HA 4.044 4.044 4.467 -0.423 RESID 12 (T): CA 63.575 63.575 63.329 0.246 RESID 12 (T): CB 69.400 69.400 69.784 -0.384 RESID 12 (T): H 8.214 8.214 7.635 0.579 RESID 13 (S): N 114.455 114.455 114.541 -0.086 RESID 13 (S): HA 4.607 4.607 4.750 -0.143 RESID 13 (S): CA 59.460 59.460 58.885 0.575 RESID 13 (S): CB 64.586 64.586 66.353 -1.767 RESID 13 (S): H 7.511 7.511 7.878 -0.367 RESID 14 (G): N 109.125 109.125 109.541 -0.416 RESID 14 (G): CA 44.324 44.324 44.597 -0.273 RESID 14 (G): H 8.376 8.376 8.019 0.357 RESID 15 (L): N 120.782 120.782 121.545 -0.763 RESID 15 (L): HA 3.936 3.936 4.212 -0.276 RESID 15 (L): CA 57.986 57.986 56.992 0.994 RESID 15 (L): CB 41.526 41.526 42.009 -0.483 RESID 15 (L): H 8.469 8.469 8.629 -0.160 RESID 16 (T): N 115.887 115.887 114.220 1.667 RESID 16 (T): HA 3.602 3.602 3.957 -0.355 RESID 16 (T): CA 67.196 67.196 66.356 0.840 RESID 16 (T): CB 68.003 68.003 68.124 -0.121 RESID 16 (T): H 8.487 8.487 8.351 0.136 RESID 17 (A): N 122.643 122.643 123.372 -0.729 RESID 17 (A): HA 4.014 4.014 4.343 -0.330 RESID 17 (A): CA 54.841 54.841 54.539 0.302 RESID 17 (A): CB 18.931 18.931 18.097 0.834 RESID 17 (A): H 7.609 7.609 7.718 -0.109 RESID 18 (C): N 118.252 118.252 118.615 -0.363 RESID 18 (C): HA 4.253 4.253 4.219 0.034 RESID 18 (C): CA 58.453 58.453 61.109 -2.656 RESID 18 (C): CB 37.646 37.646 25.232 12.414 RESID 18 (C): H 7.644 7.644 7.732 -0.088 RESID 19 (R): N 120.422 120.422 120.296 0.126 RESID 19 (R): HA 3.475 3.475 4.090 -0.615 RESID 19 (R): CA 60.552 60.552 59.628 0.924 RESID 19 (R): CB 29.801 29.801 30.390 -0.589 RESID 19 (R): H 9.072 9.072 8.520 0.552 RESID 20 (N): N 117.466 117.466 115.862 1.604 RESID 20 (N): HA 4.212 4.212 4.556 -0.344 RESID 20 (N): CA 55.611 55.611 55.297 0.314 RESID 20 (N): CB 37.255 37.255 38.315 -1.060 RESID 20 (N): H 8.411 8.411 7.858 0.553 RESID 21 (H): N 120.420 120.420 117.633 2.787 RESID 21 (H): HA 4.174 4.174 4.489 -0.315 RESID 21 (H): CA 59.154 59.154 59.207 -0.053 RESID 21 (H): CB 31.588 31.588 30.846 0.742 RESID 21 (H): H 7.827 7.827 7.711 0.116 RESID 22 (C): N 117.510 117.510 117.907 -0.397 RESID 22 (C): HA 3.159 3.159 4.239 -1.080 RESID 22 (C): CA 58.221 58.221 61.944 -3.723 RESID 22 (C): CB 37.178 37.178 26.328 10.850 RESID 22 (C): H 8.500 8.500 7.845 0.655 RESID 23 (R): N 116.564 116.564 116.819 -0.255 RESID 23 (R): HA 4.653 4.653 4.635 0.018 RESID 23 (R): CA 57.028 57.028 56.666 0.362 RESID 23 (R): CB 30.655 30.655 30.429 0.226 RESID 23 (R): H 7.985 7.985 7.840 0.145 RESID 24 (S): N 116.727 116.727 113.111 3.616 RESID 24 (S): HA 4.552 4.552 4.596 -0.044 RESID 24 (S): CA 57.592 57.592 56.554 1.038 RESID 24 (S): CB 65.284 65.284 66.747 -1.463 RESID 24 (S): H 7.435 7.435 7.414 0.021 RESID 25 (C): N 121.909 121.909 120.709 1.200 RESID 25 (C): HA 4.636 4.636 4.825 -0.189 RESID 25 (C): CA 56.614 56.614 58.584 -1.970 RESID 25 (C): CB 39.273 39.273 26.012 13.261 RESID 25 (C): H 9.000 9.000 8.879 0.121 RESID 26 (H): N 126.609 126.609 120.622 5.987 RESID 26 (H): HA 4.952 4.952 5.227 -0.275 RESID 26 (H): CA 54.722 54.722 54.154 0.568 RESID 26 (H): CB 32.100 32.100 31.744 0.356 RESID 26 (H): H 9.255 9.255 8.864 0.391 RESID 27 (R): N 122.033 122.033 121.388 0.645 RESID 27 (R): HA 4.022 4.022 4.301 -0.279 RESID 27 (R): CA 57.477 57.477 55.479 1.998 RESID 27 (R): CB 29.880 29.880 30.235 -0.355 RESID 27 (R): H 8.314 8.314 8.226 0.088 RESID 28 (G): N 119.213 119.213 114.269 4.944 RESID 28 (G): CA 43.972 43.972 44.723 -0.751 RESID 28 (G): H 8.495 8.495 8.026 0.469 RESID 29 (D): N 121.258 121.258 118.503 2.755 RESID 29 (D): HA 4.264 4.264 4.592 -0.328 RESID 29 (D): CA 57.446 57.446 55.715 1.731 RESID 29 (D): CB 40.438 40.438 41.082 -0.644 RESID 29 (D): H 8.646 8.646 8.318 0.328 RESID 30 (V): N 112.703 112.703 116.575 -3.872 RESID 30 (V): HA 4.223 4.223 4.255 -0.032 RESID 30 (V): CA 61.407 61.407 61.272 0.135 RESID 30 (V): CB 32.905 32.905 32.687 0.218 RESID 30 (V): H 8.026 8.026 7.726 0.300 RESID 31 (G): N 109.481 109.481 107.376 2.105 RESID 31 (G): CA 44.366 44.366 44.855 -0.489 RESID 31 (G): H 7.511 7.511 7.509 0.002 RESID 32 (C): N 121.673 121.673 120.770 0.903 RESID 32 (C): HA 4.946 4.946 5.036 -0.090 RESID 32 (C): CA 54.181 54.181 59.208 -5.027 RESID 32 (C): CB 41.296 41.296 26.434 14.862 RESID 32 (C): H 8.554 8.554 8.601 -0.047 RESID 33 (V): N 119.401 119.401 118.389 1.012 RESID 33 (V): HA 4.795 4.795 5.004 -0.209 RESID 33 (V): CA 59.311 59.311 59.841 -0.530 RESID 33 (V): CB 36.480 36.480 35.678 0.802 RESID 33 (V): H 9.025 9.025 9.027 -0.002 RESID 34 (R): N 120.394 120.394 115.909 4.485 RESID 34 (R): HA 4.699 4.699 4.833 -0.134 RESID 34 (R): CA 55.192 55.192 54.249 0.943 RESID 34 (R): CB 33.138 33.138 33.211 -0.073 RESID 34 (R): H 8.350 8.350 8.613 -0.263 RESID 35 (C): N 118.098 118.098 119.492 -1.394 RESID 35 (C): HA 6.051 6.051 5.509 0.542 RESID 35 (C): CA 55.277 55.277 57.541 -2.264 RESID 35 (C): CB 44.553 44.553 31.592 12.961 RESID 35 (C): H 8.567 8.567 9.022 -0.455 RESID 36 (S): N 114.009 114.009 115.833 -1.824 RESID 36 (S): HA 4.326 4.326 4.536 -0.210 RESID 36 (S): CA 60.945 60.945 59.550 1.395 RESID 36 (S): CB 64.743 64.743 63.867 0.876 RESID 36 (S): H 7.669 7.669 8.405 -0.736 RESID 37 (N): N 117.050 117.050 115.878 1.172 RESID 37 (N): HA 4.408 4.408 4.895 -0.487 RESID 37 (N): CA 52.086 52.086 52.430 -0.344 RESID 37 (N): CB 41.374 41.374 41.062 0.312 RESID 37 (N): H 7.755 7.755 7.484 0.271 RESID 38 (A): N 123.735 123.735 120.332 3.403 RESID 38 (A): HA 5.162 5.162 4.945 0.217 RESID 38 (A): CA 52.134 52.134 51.544 0.590 RESID 38 (A): CB 19.193 19.193 22.020 -2.827 RESID 38 (A): H 9.323 9.323 8.296 1.027 RESID 39 (Q): N 116.531 116.531 116.444 0.087 RESID 39 (Q): HA 4.313 4.313 4.802 -0.489 RESID 39 (Q): CA 54.749 54.749 54.228 0.520 RESID 39 (Q): CB 33.817 33.817 32.317 1.500 RESID 39 (Q): H 8.746 8.746 8.782 -0.036 RESID 40 (C): N 122.074 122.074 120.891 1.183 RESID 40 (C): HA 5.549 5.549 5.384 0.165 RESID 40 (C): CA 54.413 54.413 57.969 -3.556 RESID 40 (C): CB 40.902 40.902 27.371 13.531 RESID 40 (C): H 8.536 8.536 8.719 -0.183 RESID 41 (T): N 117.753 117.753 116.060 1.693 RESID 41 (T): HA 4.641 4.641 4.674 -0.033 RESID 41 (T): CA 60.550 60.550 60.128 0.422 RESID 41 (T): CB 71.033 71.033 71.409 -0.376 RESID 41 (T): H 9.779 9.779 8.901 0.878 RESID 42 (G): N 105.809 105.809 108.469 -2.660 RESID 42 (G): CA 44.015 44.015 44.984 -0.969 RESID 42 (G): H 8.247 8.247 8.180 0.067 RESID 43 (F): N 123.293 123.293 120.908 2.385 RESID 43 (F): HA 4.298 4.298 4.564 -0.266 RESID 43 (F): CA 60.196 60.196 59.407 0.789 RESID 43 (F): CB 38.650 38.650 39.487 -0.837 RESID 43 (F): H 8.707 8.707 8.888 -0.181 RESID 44 (L): N 120.771 120.771 117.494 3.277 RESID 44 (L): HA 3.848 3.848 4.369 -0.521 RESID 44 (L): CB 40.386 40.386 43.079 -2.693 RESID 44 (L): H 8.645 8.645 7.722 0.923 RESID 45 (G): N 107.545 107.545 108.324 -0.779 RESID 45 (G): CA 47.311 47.311 45.987 1.324 RESID 45 (G): H 7.831 7.831 7.525 0.306 RESID 46 (T): N 104.485 104.485 109.545 -5.060 RESID 46 (T): HA 3.901 3.901 4.165 -0.264 RESID 46 (T): CA 62.180 62.180 63.357 -1.177 RESID 46 (T): CB 70.021 70.021 69.070 0.951 RESID 46 (T): H 6.823 6.823 7.796 -0.973 RESID 47 (T): N 123.300 123.300 117.429 5.871 RESID 47 (T): HA 4.371 4.371 4.618 -0.247 RESID 47 (T): CA 62.843 62.843 61.415 1.428 RESID 47 (T): CB 70.176 70.176 72.132 -1.956 RESID 47 (T): H 8.763 8.763 7.799 0.964 RESID 48 (C): N 128.024 128.024 124.217 3.807 RESID 48 (C): HA 4.973 4.973 4.977 -0.004 RESID 48 (C): CA 55.984 55.984 57.303 -1.319 RESID 48 (C): CB 36.282 36.282 30.166 6.116 RESID 48 (C): H 9.276 9.276 8.681 0.595 RESID 49 (T): N 131.810 131.810 121.385 10.425 RESID 49 (T): HA 4.364 4.364 4.720 -0.356 RESID 49 (T): CA 61.871 61.871 62.176 -0.305 RESID 49 (T): CB 69.789 69.789 72.917 -3.128 RESID 49 (T): H 9.194 9.194 8.821 0.373 RESID 50 (C): N 123.835 123.835 121.931 1.904 RESID 50 (C): HA 5.035 5.035 5.026 0.009 RESID 50 (C): CA 51.880 51.880 58.357 -6.477 RESID 50 (C): CB 34.934 34.934 29.580 5.354 RESID 50 (C): H 8.879 8.879 8.631 0.248 RESID 51 (I): N 123.986 123.986 123.096 0.890 RESID 51 (I): HA 4.143 4.143 4.416 -0.273 RESID 51 (I): CA 59.619 59.619 59.115 0.504 RESID 51 (I): CB 39.380 39.380 39.695 -0.315 RESID 51 (I): H 8.098 8.098 8.952 -0.854 RESID 52 (N): N 126.122 126.122 124.738 1.384 RESID 52 (N): HA 4.716 4.716 4.797 -0.081 RESID 52 (N): CA 52.891 52.891 51.275 1.616 RESID 52 (N): CB 37.913 37.913 37.626 0.287 RESID 52 (N): H 8.323 8.323 8.552 -0.229 RESID 53 (P): HA 4.307 4.307 4.486 -0.179 RESID 53 (P): CA 63.033 63.033 62.343 0.690 RESID 53 (P): CB 35.860 35.860 32.730 3.131 RESID 54 (C): N 123.090 123.090 117.673 5.417 RESID 54 (C): HA 5.736 5.736 5.131 0.605 RESID 54 (C): CA 54.150 54.150 56.846 -2.696 RESID 54 (C): CB 46.154 46.154 26.789 19.365 RESID 54 (C): H 8.865 8.865 8.469 0.396 RESID 55 (P): HA 4.286 4.286 4.428 -0.142 RESID 55 (P): CA 62.258 62.258 62.693 -0.435 RESID 55 (P): CB 32.450 32.450 32.269 0.181 RESID 56 (R): N 117.289 117.289 117.312 -0.023 RESID 56 (R): HA 4.485 4.485 4.557 -0.072 RESID 56 (R): CA 56.121 56.121 56.051 0.070 RESID 56 (R): CB 30.539 30.539 30.674 -0.135 RESID 56 (R): H 7.902 7.902 8.461 -0.559 N HA C CA CB H RESID 4 (P): ----- -0.072 ----- 0.943 0.455 ----- RESID 5 (T): 2.534 0.091 ----- -0.396 0.557 0.191 RESID 6 (R): -2.089 -0.080 ----- -0.311 -0.576 -0.856 RESID 7 (R): -0.865 0.063 ----- -0.204 -0.041 0.410 RESID 8 (G): 2.828 ----- ----- 0.919 ----- 0.682 RESID 9 (L): 0.715 -0.121 ----- 0.818 1.156 0.167 RESID 10 (C): 0.999 -0.384 ----- 1.864 17.675 0.987 RESID 11 (V): -0.846 -0.558 ----- 0.425 0.637 -0.856 RESID 12 (T): -3.614 -0.423 ----- 0.246 -0.384 0.579 RESID 13 (S): -0.086 -0.143 ----- 0.575 -1.767 -0.367 RESID 14 (G): -0.416 ----- ----- -0.273 ----- 0.357 RESID 15 (L): -0.763 -0.276 ----- 0.994 -0.483 -0.160 RESID 16 (T): 1.667 -0.355 ----- 0.840 -0.121 0.136 RESID 17 (A): -0.729 -0.330 ----- 0.302 0.834 -0.109 RESID 18 (C): -0.363 0.034 ----- -2.656 12.414 -0.088 RESID 19 (R): 0.126 -0.615 ----- 0.924 -0.589 0.552 RESID 20 (N): 1.604 -0.344 ----- 0.314 -1.060 0.553 RESID 21 (H): 2.787 -0.315 ----- -0.053 0.742 0.116 RESID 22 (C): -0.397 -1.080 ----- -3.723 10.850 0.655 RESID 23 (R): -0.255 0.018 ----- 0.362 0.226 0.145 RESID 24 (S): 3.616 -0.044 ----- 1.038 -1.463 0.021 RESID 25 (C): 1.200 -0.189 ----- -1.970 13.261 0.121 RESID 26 (H): 5.987 -0.275 ----- 0.568 0.356 0.391 RESID 27 (R): 0.645 -0.279 ----- 1.998 -0.355 0.088 RESID 28 (G): 4.944 ----- ----- -0.751 ----- 0.469 RESID 29 (D): 2.755 -0.328 ----- 1.731 -0.644 0.328 RESID 30 (V): -3.872 -0.032 ----- 0.135 0.218 0.300 RESID 31 (G): 2.105 ----- ----- -0.489 ----- 0.002 RESID 32 (C): 0.903 -0.090 ----- -5.027 14.862 -0.047 RESID 33 (V): 1.012 -0.209 ----- -0.530 0.802 -0.002 RESID 34 (R): 4.485 -0.134 ----- 0.943 -0.073 -0.263 RESID 35 (C): -1.394 0.542 ----- -2.264 12.961 -0.455 RESID 36 (S): -1.824 -0.210 ----- 1.395 0.876 -0.736 RESID 37 (N): 1.172 -0.487 ----- -0.344 0.312 0.271 RESID 38 (A): 3.403 0.217 ----- 0.590 -2.827 1.027 RESID 39 (Q): 0.087 -0.489 ----- 0.520 1.500 -0.036 RESID 40 (C): 1.183 0.165 ----- -3.556 13.531 -0.183 RESID 41 (T): 1.693 -0.033 ----- 0.422 -0.376 0.878 RESID 42 (G): -2.660 ----- ----- -0.969 ----- 0.067 RESID 43 (F): 2.385 -0.266 ----- 0.789 -0.837 -0.181 RESID 44 (L): 3.277 -0.521 ----- ----- -2.693 0.923 RESID 45 (G): -0.779 ----- ----- 1.324 ----- 0.306 RESID 46 (T): -5.060 -0.264 ----- -1.177 0.951 -0.973 RESID 47 (T): 5.871 -0.247 ----- 1.428 -1.956 0.964 RESID 48 (C): 3.807 -0.004 ----- -1.319 6.116 0.595 RESID 49 (T): 10.425 -0.356 ----- -0.305 -3.128 0.373 RESID 50 (C): 1.904 0.009 ----- -6.477 5.354 0.248 RESID 51 (I): 0.890 -0.273 ----- 0.504 -0.315 -0.854 RESID 52 (N): 1.384 -0.081 ----- 1.616 0.287 -0.229 RESID 53 (P): ----- -0.179 ----- 0.690 3.131 ----- RESID 54 (C): 5.417 0.605 ----- -2.696 19.365 0.396 RESID 55 (P): ----- -0.142 ----- -0.435 0.181 ----- RESID 56 (R): -0.023 -0.072 ----- 0.070 -0.135 -0.559 DATA CS_STAT_INFO N RMS: 2.942 ppm Count: 51 Average Difference: -1.162 +/- 2.730 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 59 Average Difference: 0.144 +/- 0.333 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: 1.749 ppm Count: 53 Average Difference: 0.260 +/- 1.746 ppm DATA CS_STAT_INFO CB RMS: 6.832 ppm Count: 48 Average Difference: -2.918 +/- 6.243 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 51 Average Difference: -0.114 +/- 0.500 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (C): N 117.561 117.561 116.843 0.718 RESID 3 (C): HA 4.820 4.820 5.299 -0.479 RESID 3 (C): CA 52.700 52.700 54.971 -2.271 RESID 3 (C): CB 46.651 46.651 26.619 20.032 RESID 3 (C): H 7.950 7.950 7.983 -0.033 RESID 4 (P): HA 4.505 4.505 4.603 -0.098 RESID 4 (P): CA 63.730 63.730 62.773 0.957 RESID 4 (P): CB 33.299 33.299 32.928 0.371 RESID 5 (T): N 118.207 118.207 115.995 2.212 RESID 5 (T): HA 4.814 4.814 4.672 0.142 RESID 5 (T): CA 61.618 61.618 62.075 -0.457 RESID 5 (T): CB 70.257 70.257 69.793 0.464 RESID 5 (T): H 8.529 8.529 8.374 0.155 RESID 6 (R): N 123.211 123.211 125.955 -2.744 RESID 6 (R): HA 4.528 4.528 4.723 -0.195 RESID 6 (R): CA 54.931 54.931 55.156 -0.225 RESID 6 (R): CB 32.752 32.752 32.877 -0.125 RESID 6 (R): H 7.693 7.693 8.646 -0.953 RESID 7 (R): N 121.558 121.558 121.776 -0.218 RESID 7 (R): HA 4.666 4.666 4.577 0.089 RESID 7 (R): CA 54.415 54.415 54.338 0.077 RESID 7 (R): CB 32.673 32.673 32.772 -0.099 RESID 7 (R): H 8.450 8.450 8.035 0.415 RESID 8 (G): N 111.006 111.006 107.972 3.034 RESID 8 (G): CA 46.653 46.653 45.804 0.849 RESID 8 (G): H 9.382 9.382 8.705 0.677 RESID 9 (L): N 119.202 119.202 118.524 0.678 RESID 9 (L): HA 3.890 3.890 4.095 -0.205 RESID 9 (L): CA 57.754 57.754 56.660 1.094 RESID 9 (L): CB 42.770 42.770 41.606 1.164 RESID 9 (L): H 8.215 8.215 8.069 0.146 RESID 10 (C): N 115.050 115.050 114.721 0.329 RESID 10 (C): HA 3.890 3.890 4.422 -0.532 RESID 10 (C): CA 61.378 61.378 59.994 1.384 RESID 10 (C): CB 42.589 42.589 24.891 17.698 RESID 10 (C): H 9.282 9.282 8.364 0.918 RESID 11 (V): N 117.792 117.792 119.960 -2.168 RESID 11 (V): HA 3.771 3.771 4.190 -0.419 RESID 11 (V): CA 64.508 64.508 64.717 -0.209 RESID 11 (V): CB 32.598 32.598 32.233 0.365 RESID 11 (V): H 7.315 7.315 8.343 -1.028 RESID 12 (T): N 109.816 109.816 112.681 -2.865 RESID 12 (T): HA 4.044 4.044 4.313 -0.269 RESID 12 (T): CA 63.575 63.575 64.230 -0.655 RESID 12 (T): CB 69.400 69.400 69.570 -0.170 RESID 12 (T): H 8.214 8.214 7.830 0.384 RESID 13 (S): N 114.455 114.455 116.111 -1.656 RESID 13 (S): HA 4.607 4.607 4.551 0.056 RESID 13 (S): CA 59.460 59.460 58.496 0.964 RESID 13 (S): CB 64.586 64.586 64.431 0.155 RESID 13 (S): H 7.511 7.511 7.656 -0.145 RESID 14 (G): N 109.125 109.125 109.645 -0.520 RESID 14 (G): CA 44.324 44.324 44.575 -0.251 RESID 14 (G): H 8.376 8.376 8.141 0.235 RESID 15 (L): N 120.782 120.782 121.986 -1.204 RESID 15 (L): HA 3.936 3.936 4.227 -0.291 RESID 15 (L): CA 57.986 57.986 57.277 0.709 RESID 15 (L): CB 41.526 41.526 41.990 -0.464 RESID 15 (L): H 8.469 8.469 8.669 -0.200 RESID 16 (T): N 115.887 115.887 114.455 1.432 RESID 16 (T): HA 3.602 3.602 3.931 -0.329 RESID 16 (T): CA 67.196 67.196 67.378 -0.182 RESID 16 (T): CB 68.003 68.003 68.014 -0.012 RESID 16 (T): H 8.487 8.487 8.171 0.316 RESID 17 (A): N 122.643 122.643 123.193 -0.550 RESID 17 (A): HA 4.014 4.014 4.350 -0.336 RESID 17 (A): CA 54.841 54.841 54.473 0.368 RESID 17 (A): CB 18.931 18.931 18.014 0.917 RESID 17 (A): H 7.609 7.609 7.688 -0.079 RESID 18 (C): N 118.252 118.252 118.510 -0.258 RESID 18 (C): HA 4.253 4.253 4.240 0.013 RESID 18 (C): CA 58.453 58.453 61.065 -2.612 RESID 18 (C): CB 37.646 37.646 25.278 12.368 RESID 18 (C): H 7.644 7.644 7.762 -0.118 RESID 19 (R): N 120.422 120.422 120.373 0.049 RESID 19 (R): HA 3.475 3.475 4.091 -0.616 RESID 19 (R): CA 60.552 60.552 59.609 0.943 RESID 19 (R): CB 29.801 29.801 30.386 -0.585 RESID 19 (R): H 9.072 9.072 8.373 0.699 RESID 20 (N): N 117.466 117.466 116.535 0.931 RESID 20 (N): HA 4.212 4.212 4.574 -0.362 RESID 20 (N): CA 55.611 55.611 55.549 0.062 RESID 20 (N): CB 37.255 37.255 38.128 -0.873 RESID 20 (N): H 8.411 8.411 8.096 0.315 RESID 21 (H): N 120.420 120.420 119.922 0.498 RESID 21 (H): HA 4.174 4.174 4.771 -0.597 RESID 21 (H): CA 59.154 59.154 59.233 -0.079 RESID 21 (H): CB 31.588 31.588 30.313 1.275 RESID 21 (H): H 7.827 7.827 7.733 0.094 RESID 22 (C): N 117.510 117.510 118.470 -0.960 RESID 22 (C): HA 3.159 3.159 4.340 -1.181 RESID 22 (C): CA 58.221 58.221 62.134 -3.913 RESID 22 (C): CB 37.178 37.178 26.196 10.982 RESID 22 (C): H 8.500 8.500 7.856 0.644 RESID 23 (R): N 116.564 116.564 118.574 -2.010 RESID 23 (R): HA 4.653 4.653 4.655 -0.002 RESID 23 (R): CA 57.028 57.028 57.534 -0.506 RESID 23 (R): CB 30.655 30.655 30.987 -0.332 RESID 23 (R): H 7.985 7.985 8.213 -0.228 RESID 24 (S): N 116.727 116.727 113.126 3.601 RESID 24 (S): HA 4.552 4.552 4.705 -0.153 RESID 24 (S): CA 57.592 57.592 56.396 1.196 RESID 24 (S): CB 65.284 65.284 65.409 -0.125 RESID 24 (S): H 7.435 7.435 7.307 0.128 RESID 25 (C): N 121.909 121.909 121.787 0.122 RESID 25 (C): HA 4.636 4.636 4.670 -0.034 RESID 25 (C): CA 56.614 56.614 58.267 -1.653 RESID 25 (C): CB 39.273 39.273 26.523 12.750 RESID 25 (C): H 9.000 9.000 8.752 0.248 RESID 26 (H): N 126.609 126.609 123.629 2.980 RESID 26 (H): HA 4.952 4.952 5.321 -0.369 RESID 26 (H): CA 54.722 54.722 54.382 0.340 RESID 26 (H): CB 32.100 32.100 31.697 0.403 RESID 26 (H): H 9.255 9.255 8.771 0.484 RESID 27 (R): N 122.033 122.033 121.468 0.565 RESID 27 (R): HA 4.022 4.022 4.290 -0.268 RESID 27 (R): CA 57.477 57.477 55.796 1.681 RESID 27 (R): CB 29.880 29.880 30.610 -0.730 RESID 27 (R): H 8.314 8.314 8.123 0.191 RESID 28 (G): N 119.213 119.213 113.070 6.143 RESID 28 (G): CA 43.972 43.972 44.546 -0.574 RESID 28 (G): H 8.495 8.495 7.865 0.630 RESID 29 (D): N 121.258 121.258 119.303 1.955 RESID 29 (D): HA 4.264 4.264 4.614 -0.350 RESID 29 (D): CA 57.446 57.446 55.250 2.196 RESID 29 (D): CB 40.438 40.438 41.952 -1.514 RESID 29 (D): H 8.646 8.646 8.341 0.305 RESID 30 (V): N 112.703 112.703 117.142 -4.439 RESID 30 (V): HA 4.223 4.223 4.215 0.008 RESID 30 (V): CA 61.407 61.407 61.996 -0.589 RESID 30 (V): CB 32.905 32.905 33.616 -0.711 RESID 30 (V): H 8.026 8.026 7.659 0.367 RESID 31 (G): N 109.481 109.481 107.661 1.820 RESID 31 (G): CA 44.366 44.366 44.987 -0.621 RESID 31 (G): H 7.511 7.511 7.613 -0.102 RESID 32 (C): N 121.673 121.673 120.009 1.664 RESID 32 (C): HA 4.946 4.946 5.043 -0.097 RESID 32 (C): CA 54.181 54.181 58.498 -4.317 RESID 32 (C): CB 41.296 41.296 26.485 14.811 RESID 32 (C): H 8.554 8.554 8.500 0.054 RESID 33 (V): N 119.401 119.401 116.619 2.782 RESID 33 (V): HA 4.795 4.795 5.029 -0.234 RESID 33 (V): CA 59.311 59.311 59.639 -0.328 RESID 33 (V): CB 36.480 36.480 35.609 0.871 RESID 33 (V): H 9.025 9.025 8.896 0.129 RESID 34 (R): N 120.394 120.394 116.996 3.398 RESID 34 (R): HA 4.699 4.699 4.758 -0.059 RESID 34 (R): CA 55.192 55.192 54.153 1.040 RESID 34 (R): CB 33.138 33.138 33.550 -0.412 RESID 34 (R): H 8.350 8.350 8.605 -0.255 RESID 35 (C): N 118.098 118.098 119.495 -1.397 RESID 35 (C): HA 6.051 6.051 5.446 0.605 RESID 35 (C): CA 55.277 55.277 57.263 -1.986 RESID 35 (C): CB 44.553 44.553 31.577 12.976 RESID 35 (C): H 8.567 8.567 9.130 -0.563 RESID 36 (S): N 114.009 114.009 115.316 -1.307 RESID 36 (S): HA 4.326 4.326 4.522 -0.196 RESID 36 (S): CA 60.945 60.945 60.445 0.500 RESID 36 (S): CB 64.743 64.743 64.210 0.533 RESID 36 (S): H 7.669 7.669 8.534 -0.865 RESID 37 (N): N 117.050 117.050 116.075 0.975 RESID 37 (N): HA 4.408 4.408 4.868 -0.460 RESID 37 (N): CA 52.086 52.086 52.536 -0.450 RESID 37 (N): CB 41.374 41.374 40.921 0.453 RESID 37 (N): H 7.755 7.755 7.531 0.224 RESID 38 (A): N 123.735 123.735 120.406 3.329 RESID 38 (A): HA 5.162 5.162 4.939 0.223 RESID 38 (A): CA 52.134 52.134 51.545 0.589 RESID 38 (A): CB 19.193 19.193 22.018 -2.825 RESID 38 (A): H 9.323 9.323 8.308 1.015 RESID 39 (Q): N 116.531 116.531 116.382 0.149 RESID 39 (Q): HA 4.313 4.313 4.808 -0.495 RESID 39 (Q): CA 54.749 54.749 54.250 0.499 RESID 39 (Q): CB 33.817 33.817 32.277 1.540 RESID 39 (Q): H 8.746 8.746 8.823 -0.077 RESID 40 (C): N 122.074 122.074 120.605 1.469 RESID 40 (C): HA 5.549 5.549 5.438 0.111 RESID 40 (C): CA 54.413 54.413 57.867 -3.454 RESID 40 (C): CB 40.902 40.902 27.742 13.160 RESID 40 (C): H 8.536 8.536 8.708 -0.172 RESID 41 (T): N 117.753 117.753 116.051 1.702 RESID 41 (T): HA 4.641 4.641 4.680 -0.039 RESID 41 (T): CA 60.550 60.550 60.170 0.380 RESID 41 (T): CB 71.033 71.033 71.409 -0.376 RESID 41 (T): H 9.779 9.779 8.924 0.855 RESID 42 (G): N 105.809 105.809 108.511 -2.702 RESID 42 (G): CA 44.015 44.015 44.937 -0.922 RESID 42 (G): H 8.247 8.247 8.158 0.089 RESID 43 (F): N 123.293 123.293 120.964 2.329 RESID 43 (F): HA 4.298 4.298 4.551 -0.253 RESID 43 (F): CA 60.196 60.196 59.408 0.788 RESID 43 (F): CB 38.650 38.650 39.459 -0.809 RESID 43 (F): H 8.707 8.707 8.903 -0.196 RESID 44 (L): N 120.771 120.771 118.607 2.164 RESID 44 (L): HA 3.848 3.848 4.432 -0.584 RESID 44 (L): CB 40.386 40.386 43.073 -2.687 RESID 44 (L): H 8.645 8.645 7.722 0.923 RESID 45 (G): N 107.545 107.545 109.095 -1.550 RESID 45 (G): CA 47.311 47.311 45.840 1.471 RESID 45 (G): H 7.831 7.831 7.694 0.137 RESID 46 (T): N 104.485 104.485 108.931 -4.446 RESID 46 (T): HA 3.901 3.901 4.168 -0.267 RESID 46 (T): CA 62.180 62.180 62.516 -0.336 RESID 46 (T): CB 70.021 70.021 69.324 0.697 RESID 46 (T): H 6.823 6.823 7.867 -1.044 RESID 47 (T): N 123.300 123.300 116.583 6.717 RESID 47 (T): HA 4.371 4.371 4.593 -0.222 RESID 47 (T): CA 62.843 62.843 60.581 2.262 RESID 47 (T): CB 70.176 70.176 71.985 -1.809 RESID 47 (T): H 8.763 8.763 7.751 1.012 RESID 48 (C): N 128.024 128.024 123.093 4.931 RESID 48 (C): HA 4.973 4.973 4.904 0.069 RESID 48 (C): CA 55.984 55.984 57.360 -1.376 RESID 48 (C): CB 36.282 36.282 29.317 6.965 RESID 48 (C): H 9.276 9.276 8.684 0.592 RESID 49 (T): N 131.810 131.810 121.811 9.999 RESID 49 (T): HA 4.364 4.364 4.731 -0.367 RESID 49 (T): CA 61.871 61.871 62.080 -0.209 RESID 49 (T): CB 69.789 69.789 72.930 -3.141 RESID 49 (T): H 9.194 9.194 8.782 0.412 RESID 50 (C): N 123.835 123.835 122.062 1.773 RESID 50 (C): HA 5.035 5.035 5.043 -0.008 RESID 50 (C): CA 51.880 51.880 58.373 -6.493 RESID 50 (C): CB 34.934 34.934 29.374 5.560 RESID 50 (C): H 8.879 8.879 8.603 0.276 RESID 51 (I): N 123.986 123.986 122.762 1.224 RESID 51 (I): HA 4.143 4.143 4.423 -0.280 RESID 51 (I): CA 59.619 59.619 59.197 0.423 RESID 51 (I): CB 39.380 39.380 39.629 -0.249 RESID 51 (I): H 8.098 8.098 8.883 -0.785 RESID 52 (N): N 126.122 126.122 125.385 0.737 RESID 52 (N): HA 4.716 4.716 4.840 -0.124 RESID 52 (N): CA 52.891 52.891 51.908 0.983 RESID 52 (N): CB 37.913 37.913 38.234 -0.321 RESID 52 (N): H 8.323 8.323 8.538 -0.215 RESID 53 (P): HA 4.307 4.307 4.463 -0.156 RESID 53 (P): CA 63.033 63.033 62.291 0.742 RESID 53 (P): CB 35.860 35.860 32.793 3.067 RESID 54 (C): N 123.090 123.090 117.125 5.965 RESID 54 (C): HA 5.736 5.736 5.157 0.579 RESID 54 (C): CA 54.150 54.150 56.904 -2.754 RESID 54 (C): CB 46.154 46.154 26.740 19.414 RESID 54 (C): H 8.865 8.865 8.493 0.372 RESID 55 (P): HA 4.286 4.286 4.487 -0.202 RESID 55 (P): CA 62.258 62.258 62.645 -0.388 RESID 55 (P): CB 32.450 32.450 32.325 0.125 RESID 56 (R): N 117.289 117.289 117.473 -0.184 RESID 56 (R): HA 4.485 4.485 4.593 -0.108 RESID 56 (R): CA 56.121 56.121 55.995 0.126 RESID 56 (R): CB 30.539 30.539 30.849 -0.310 RESID 56 (R): H 7.902 7.902 8.430 -0.528 N HA C CA CB H RESID 4 (P): ----- -0.098 ----- 0.957 0.371 ----- RESID 5 (T): 2.212 0.142 ----- -0.457 0.464 0.155 RESID 6 (R): -2.744 -0.195 ----- -0.225 -0.125 -0.953 RESID 7 (R): -0.218 0.089 ----- 0.077 -0.099 0.415 RESID 8 (G): 3.034 ----- ----- 0.849 ----- 0.677 RESID 9 (L): 0.678 -0.205 ----- 1.094 1.164 0.146 RESID 10 (C): 0.329 -0.532 ----- 1.384 17.698 0.918 RESID 11 (V): -2.168 -0.419 ----- -0.209 0.365 -1.028 RESID 12 (T): -2.865 -0.269 ----- -0.655 -0.170 0.384 RESID 13 (S): -1.656 0.056 ----- 0.964 0.155 -0.145 RESID 14 (G): -0.520 ----- ----- -0.251 ----- 0.235 RESID 15 (L): -1.204 -0.291 ----- 0.709 -0.464 -0.200 RESID 16 (T): 1.432 -0.329 ----- -0.182 -0.012 0.316 RESID 17 (A): -0.550 -0.336 ----- 0.368 0.917 -0.079 RESID 18 (C): -0.258 0.013 ----- -2.612 12.368 -0.118 RESID 19 (R): 0.049 -0.616 ----- 0.943 -0.585 0.699 RESID 20 (N): 0.931 -0.362 ----- 0.062 -0.873 0.315 RESID 21 (H): 0.498 -0.597 ----- -0.079 1.275 0.094 RESID 22 (C): -0.960 -1.181 ----- -3.913 10.982 0.644 RESID 23 (R): -2.010 -0.002 ----- -0.506 -0.332 -0.228 RESID 24 (S): 3.601 -0.153 ----- 1.196 -0.125 0.128 RESID 25 (C): 0.122 -0.034 ----- -1.653 12.750 0.248 RESID 26 (H): 2.980 -0.369 ----- 0.340 0.403 0.484 RESID 27 (R): 0.565 -0.268 ----- 1.681 -0.730 0.191 RESID 28 (G): 6.143 ----- ----- -0.574 ----- 0.630 RESID 29 (D): 1.955 -0.350 ----- 2.196 -1.514 0.305 RESID 30 (V): -4.439 0.008 ----- -0.589 -0.711 0.367 RESID 31 (G): 1.820 ----- ----- -0.621 ----- -0.102 RESID 32 (C): 1.664 -0.097 ----- -4.317 14.811 0.054 RESID 33 (V): 2.782 -0.234 ----- -0.328 0.871 0.129 RESID 34 (R): 3.398 -0.059 ----- 1.040 -0.412 -0.255 RESID 35 (C): -1.397 0.605 ----- -1.986 12.976 -0.563 RESID 36 (S): -1.307 -0.196 ----- 0.500 0.533 -0.865 RESID 37 (N): 0.975 -0.460 ----- -0.450 0.453 0.224 RESID 38 (A): 3.329 0.223 ----- 0.589 -2.825 1.015 RESID 39 (Q): 0.149 -0.495 ----- 0.499 1.540 -0.077 RESID 40 (C): 1.469 0.111 ----- -3.454 13.160 -0.172 RESID 41 (T): 1.702 -0.039 ----- 0.380 -0.376 0.855 RESID 42 (G): -2.702 ----- ----- -0.922 ----- 0.089 RESID 43 (F): 2.329 -0.253 ----- 0.788 -0.809 -0.196 RESID 44 (L): 2.164 -0.584 ----- ----- -2.687 0.923 RESID 45 (G): -1.550 ----- ----- 1.471 ----- 0.137 RESID 46 (T): -4.446 -0.267 ----- -0.336 0.697 -1.044 RESID 47 (T): 6.717 -0.222 ----- 2.262 -1.809 1.012 RESID 48 (C): 4.931 0.069 ----- -1.376 6.965 0.592 RESID 49 (T): 9.999 -0.367 ----- -0.209 -3.141 0.412 RESID 50 (C): 1.773 -0.008 ----- -6.493 5.560 0.276 RESID 51 (I): 1.224 -0.280 ----- 0.423 -0.249 -0.785 RESID 52 (N): 0.737 -0.124 ----- 0.983 -0.321 -0.215 RESID 53 (P): ----- -0.156 ----- 0.742 3.067 ----- RESID 54 (C): 5.965 0.579 ----- -2.754 19.414 0.372 RESID 55 (P): ----- -0.202 ----- -0.388 0.125 ----- RESID 56 (R): -0.184 -0.108 ----- 0.126 -0.310 -0.528 DATA CS_STAT_INFO N RMS: 2.897 ppm Count: 51 Average Difference: -0.925 +/- 2.772 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 59 Average Difference: 0.164 +/- 0.329 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: 1.670 ppm Count: 53 Average Difference: 0.287 +/- 1.661 ppm DATA CS_STAT_INFO CB RMS: 6.801 ppm Count: 48 Average Difference: -2.926 +/- 6.205 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 51 Average Difference: -0.115 +/- 0.509 ppm