For BMRB entry 18080: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 115.761 0.294 RESID 2 (S): HA 4.722 4.722 4.588 0.134 RESID 2 (S): CA 56.168 56.168 57.799 -1.631 RESID 2 (S): H 8.902 8.902 8.025 0.877 RESID 3 (Q): N 123.740 123.740 118.161 5.579 RESID 3 (Q): HA 4.329 4.329 4.176 0.153 RESID 3 (Q): CA 54.674 54.674 57.222 -2.548 RESID 3 (Q): CB 26.279 26.279 26.876 -0.597 RESID 3 (Q): H 8.817 8.817 8.827 -0.010 RESID 4 (K): N 120.182 120.182 115.832 4.350 RESID 4 (K): HA 4.286 4.286 4.380 -0.094 RESID 4 (K): CA 55.656 55.656 58.228 -2.572 RESID 4 (K): CB 30.427 30.427 32.668 -2.241 RESID 4 (K): H 8.442 8.442 8.321 0.121 RESID 5 (L): N 119.225 119.225 121.463 -2.238 RESID 5 (L): HA 4.333 4.333 4.333 0.000 RESID 5 (L): CA 54.479 54.479 57.215 -2.736 RESID 5 (L): CB 39.457 39.457 41.324 -1.867 RESID 5 (L): H 8.181 8.181 8.040 0.141 RESID 6 (V): N 118.118 118.118 118.294 -0.176 RESID 6 (V): HA 3.859 3.859 3.652 0.207 RESID 6 (V): CA 62.483 62.483 66.686 -4.203 RESID 6 (V): CB 29.618 29.618 31.426 -1.808 RESID 6 (V): H 7.749 7.749 7.849 -0.100 RESID 7 (F): N 119.494 119.494 120.664 -1.170 RESID 7 (F): HA 4.511 4.511 4.133 0.378 RESID 7 (F): CA 57.016 57.016 61.573 -4.557 RESID 7 (F): CB 36.183 36.183 38.969 -2.786 RESID 7 (F): H 7.989 7.989 7.746 0.243 RESID 8 (F): N 118.388 118.388 119.438 -1.050 RESID 8 (F): HA 4.445 4.445 3.952 0.493 RESID 8 (F): CA 57.437 57.437 61.207 -3.770 RESID 8 (F): CB 36.634 36.634 38.958 -2.324 RESID 8 (F): H 8.031 8.031 7.876 0.155 RESID 9 (A): N 120.899 120.899 122.683 -1.784 RESID 9 (A): HA 4.066 4.066 4.073 -0.007 RESID 9 (A): CA 52.027 52.027 54.740 -2.713 RESID 9 (A): CB 16.190 16.190 18.027 -1.837 RESID 9 (A): H 8.246 8.246 8.120 0.126 RESID 10 (E): N 115.098 115.098 117.855 -2.757 RESID 10 (E): HA 4.239 4.239 4.018 0.221 RESID 10 (E): CA 55.032 55.032 58.672 -3.640 RESID 10 (E): CB 26.033 26.033 29.828 -3.795 RESID 10 (E): H 8.167 8.167 8.076 0.091 RESID 11 (D): N 118.059 118.059 117.238 0.821 RESID 11 (D): HA 4.711 4.711 4.330 0.381 RESID 11 (D): CA 52.033 52.033 54.872 -2.839 RESID 11 (D): H 8.174 8.174 7.823 0.351 RESID 12 (V): N 116.474 116.474 116.009 0.465 RESID 12 (V): HA 4.059 4.059 3.442 0.617 RESID 12 (V): CA 61.057 61.057 62.631 -1.574 RESID 12 (V): CB 29.513 29.513 29.189 0.324 RESID 12 (V): H 7.846 7.846 7.695 0.151 RESID 13 (G): N 107.383 107.383 108.602 -1.219 RESID 13 (G): CA 43.545 43.545 45.460 -1.915 RESID 13 (G): H 8.163 8.163 6.914 1.249 RESID 14 (S): N 113.723 113.723 118.468 -4.745 RESID 14 (S): HA 4.567 4.567 4.389 0.178 RESID 14 (S): CA 56.065 56.065 58.482 -2.417 RESID 14 (S): CB 61.566 61.566 63.589 -2.023 RESID 14 (S): H 8.031 8.031 8.082 -0.051 RESID 15 (N): N 120.384 120.384 122.367 -1.983 RESID 15 (N): HA 4.889 4.889 4.310 0.579 RESID 15 (N): CA 51.205 51.205 54.454 -3.249 RESID 15 (N): CB 36.680 36.680 38.219 -1.539 RESID 15 (N): H 8.334 8.334 8.869 -0.535 RESID 16 (K): N 121.348 121.348 119.550 1.798 RESID 16 (K): HA 4.159 4.159 4.119 0.040 RESID 16 (K): CA 56.438 56.438 58.921 -2.483 RESID 16 (K): CB 30.170 30.170 32.412 -2.242 RESID 16 (K): H 8.610 8.610 8.216 0.394 RESID 17 (G): N 106.755 106.755 107.492 -0.737 RESID 17 (G): CA 44.775 44.775 47.080 -2.305 RESID 17 (G): H 8.620 8.620 8.743 -0.123 RESID 18 (A): N 122.574 122.574 123.377 -0.803 RESID 18 (A): HA 4.200 4.200 4.043 0.157 RESID 18 (A): CA 52.412 52.412 54.940 -2.528 RESID 18 (A): CB 16.212 16.212 18.541 -2.329 RESID 18 (A): H 8.099 8.099 7.812 0.287 RESID 19 (I): N 116.264 116.264 119.068 -2.804 RESID 19 (I): HA 3.898 3.898 3.660 0.238 RESID 19 (I): CA 61.770 61.770 63.659 -1.889 RESID 19 (I): CB 35.134 35.134 36.741 -1.607 RESID 19 (I): H 7.899 7.899 7.533 0.366 RESID 20 (I): N 119.344 119.344 119.754 -0.410 RESID 20 (I): HA 3.839 3.839 3.636 0.203 RESID 20 (I): CA 62.615 62.615 66.061 -3.446 RESID 20 (I): CB 34.972 34.972 37.306 -2.334 RESID 20 (I): H 8.210 8.210 7.477 0.733 RESID 21 (G): N 106.546 106.546 107.484 -0.938 RESID 21 (G): CA 45.299 45.299 47.032 -1.732 RESID 21 (G): H 8.531 8.531 8.282 0.249 RESID 22 (L): N 120.869 120.869 123.575 -2.706 RESID 22 (L): HA 4.122 4.122 4.118 0.004 RESID 22 (L): CA 55.894 55.894 58.043 -2.149 RESID 22 (L): CB 39.708 39.708 41.558 -1.850 RESID 22 (L): H 8.310 8.310 8.387 -0.077 RESID 23 (M): N 117.191 117.191 118.233 -1.042 RESID 23 (M): HA 4.167 4.167 4.143 0.024 RESID 23 (M): CA 56.961 56.961 58.567 -1.606 RESID 23 (M): CB 30.421 30.421 31.921 -1.500 RESID 23 (M): H 8.263 8.263 8.127 0.136 RESID 24 (V): N 117.660 117.660 118.323 -0.663 RESID 24 (V): HA 3.601 3.601 3.618 -0.017 RESID 24 (V): CA 64.681 64.681 66.527 -1.846 RESID 24 (V): CB 28.867 28.867 31.162 -2.295 RESID 24 (V): H 8.682 8.682 8.767 -0.085 RESID 25 (G): N 106.038 106.038 107.267 -1.229 RESID 25 (G): CA 45.063 45.063 47.045 -1.982 RESID 25 (G): H 8.774 8.774 8.159 0.615 RESID 26 (G): N 108.191 108.191 110.434 -2.243 RESID 26 (G): CA 44.968 44.968 46.819 -1.851 RESID 26 (G): H 8.806 8.806 8.063 0.743 RESID 27 (V): N 120.729 120.729 122.938 -2.209 RESID 27 (V): HA 3.697 3.697 3.639 0.058 RESID 27 (V): CA 64.557 64.557 67.266 -2.709 RESID 27 (V): CB 28.836 28.836 31.766 -2.930 RESID 27 (V): H 8.280 8.280 8.055 0.225 RESID 28 (V): N 122.275 122.275 119.866 2.409 RESID 28 (V): HA 3.563 3.563 3.611 -0.048 RESID 28 (V): CA 65.280 65.280 66.683 -1.403 RESID 28 (V): CB 28.839 28.839 31.305 -2.466 RESID 28 (V): H 8.577 8.577 7.728 0.849 RESID 29 (I): N 118.627 118.627 119.395 -0.768 RESID 29 (I): HA 3.661 3.661 3.541 0.120 RESID 29 (I): CA 63.131 63.131 65.624 -2.494 RESID 29 (I): CB 34.769 34.769 37.309 -2.540 RESID 29 (I): H 8.527 8.527 8.143 0.384 RESID 30 (A): N 120.541 120.541 121.862 -1.321 RESID 30 (A): HA 3.973 3.973 3.907 0.066 RESID 30 (A): CA 53.382 53.382 55.594 -2.212 RESID 30 (A): CB 15.554 15.554 17.996 -2.442 RESID 30 (A): H 8.645 8.645 8.117 0.528 RESID 31 (T): N 113.932 113.932 115.896 -1.964 RESID 31 (T): HA 3.775 3.775 3.917 -0.142 RESID 31 (T): CA 66.027 66.027 66.589 -0.562 RESID 31 (T): CB 65.255 65.255 68.225 -2.970 RESID 31 (T): H 8.238 8.238 8.236 0.002 RESID 32 (V): N 120.206 120.206 121.526 -1.320 RESID 32 (V): HA 3.609 3.609 3.570 0.039 RESID 32 (V): CA 64.669 64.669 66.773 -2.104 RESID 32 (V): CB 28.895 28.895 31.431 -2.536 RESID 32 (V): H 8.324 8.324 8.062 0.262 RESID 33 (I): N 121.976 121.976 119.648 2.328 RESID 33 (I): HA 3.657 3.657 3.870 -0.213 RESID 33 (I): CA 63.841 63.841 63.574 0.267 RESID 33 (I): CB 34.915 34.915 36.218 -1.303 RESID 33 (I): H 8.520 8.520 8.122 0.398 RESID 34 (V): N 119.099 119.099 120.968 -1.869 RESID 34 (V): HA 3.638 3.638 3.694 -0.056 RESID 34 (V): CA 65.678 65.678 66.636 -0.958 RESID 34 (V): CB 28.816 28.816 30.925 -2.109 RESID 34 (V): H 8.539 8.539 8.086 0.453 RESID 35 (I): N 117.727 117.727 119.710 -1.983 RESID 35 (I): HA 3.666 3.666 3.748 -0.082 RESID 35 (I): CA 63.336 63.336 64.449 -1.113 RESID 35 (I): CB 35.060 35.060 36.493 -1.433 RESID 35 (I): H 8.690 8.690 8.442 0.248 RESID 36 (T): N 116.743 116.743 114.633 2.110 RESID 36 (T): HA 3.776 3.776 3.969 -0.193 RESID 36 (T): CA 66.196 66.196 65.736 0.460 RESID 36 (T): CB 65.191 65.191 68.846 -3.655 RESID 36 (T): H 8.267 8.267 8.183 0.084 RESID 37 (L): N 120.103 120.103 122.963 -2.860 RESID 37 (L): HA 4.122 4.122 4.057 0.065 RESID 37 (L): CA 56.069 56.069 57.862 -1.793 RESID 37 (L): CB 39.675 39.675 41.539 -1.865 RESID 37 (L): H 8.439 8.439 8.071 0.368 RESID 38 (V): N 117.700 117.700 119.076 -1.376 RESID 38 (V): HA 3.722 3.722 3.542 0.180 RESID 38 (V): CA 64.267 64.267 67.160 -2.893 RESID 38 (V): CB 28.942 28.942 31.496 -2.554 RESID 38 (V): H 8.470 8.470 8.395 0.075 RESID 39 (M): N 117.431 117.431 117.869 -0.438 RESID 39 (M): HA 4.351 4.351 4.163 0.188 RESID 39 (M): CA 55.609 55.609 58.700 -3.091 RESID 39 (M): CB 29.560 29.560 32.457 -2.897 RESID 39 (M): H 8.513 8.513 8.068 0.445 RESID 40 (L): N 117.760 117.760 120.919 -3.159 RESID 40 (L): HA 4.329 4.329 4.089 0.240 RESID 40 (L): CA 54.309 54.309 57.583 -3.274 RESID 40 (L): CB 39.694 39.694 42.530 -2.836 RESID 40 (L): H 8.399 8.399 8.032 0.367 RESID 41 (K): N 117.042 117.042 117.479 -0.437 RESID 41 (K): HA 4.343 4.343 4.204 0.139 RESID 41 (K): CA 54.375 54.375 57.239 -2.864 RESID 41 (K): CB 30.149 30.149 33.266 -3.117 RESID 41 (K): H 7.928 7.928 7.693 0.235 RESID 42 (K): N 119.285 119.285 118.186 1.099 RESID 42 (K): HA 4.411 4.411 4.041 0.370 RESID 42 (K): CA 53.997 53.997 57.189 -3.192 RESID 42 (K): CB 30.417 30.417 30.476 -0.059 RESID 42 (K): H 8.056 8.056 8.212 -0.156 N HA C CA CB H RESID 3 (Q): 5.579 0.153 ----- -2.548 -0.597 -0.010 RESID 4 (K): 4.350 -0.094 ----- -2.572 -2.241 0.121 RESID 5 (L): -2.238 0.000 ----- -2.736 -1.867 0.141 RESID 6 (V): -0.176 0.207 ----- -4.203 -1.808 -0.100 RESID 7 (F): -1.170 0.378 ----- -4.557 -2.786 0.243 RESID 8 (F): -1.050 0.493 ----- -3.770 -2.324 0.155 RESID 9 (A): -1.784 -0.007 ----- -2.713 -1.837 0.126 RESID 10 (E): -2.757 0.221 ----- -3.640 -3.795 0.091 RESID 11 (D): 0.821 0.381 ----- -2.839 ----- 0.351 RESID 12 (V): 0.465 0.617 ----- -1.574 0.324 0.151 RESID 13 (G): -1.219 ----- ----- -1.915 ----- 1.249 RESID 14 (S): -4.745 0.178 ----- -2.417 -2.023 -0.051 RESID 15 (N): -1.983 0.579 ----- -3.249 -1.539 -0.535 RESID 16 (K): 1.798 0.040 ----- -2.483 -2.242 0.394 RESID 17 (G): -0.737 ----- ----- -2.305 ----- -0.123 RESID 18 (A): -0.803 0.157 ----- -2.528 -2.329 0.287 RESID 19 (I): -2.804 0.238 ----- -1.889 -1.607 0.366 RESID 20 (I): -0.410 0.203 ----- -3.446 -2.334 0.733 RESID 21 (G): -0.938 ----- ----- -1.732 ----- 0.249 RESID 22 (L): -2.706 0.004 ----- -2.149 -1.850 -0.077 RESID 23 (M): -1.042 0.024 ----- -1.606 -1.500 0.136 RESID 24 (V): -0.663 -0.017 ----- -1.846 -2.295 -0.085 RESID 25 (G): -1.229 ----- ----- -1.982 ----- 0.615 RESID 26 (G): -2.243 ----- ----- -1.851 ----- 0.743 RESID 27 (V): -2.209 0.058 ----- -2.709 -2.930 0.225 RESID 28 (V): 2.409 -0.048 ----- -1.403 -2.466 0.849 RESID 29 (I): -0.768 0.120 ----- -2.494 -2.540 0.384 RESID 30 (A): -1.321 0.066 ----- -2.212 -2.442 0.528 RESID 31 (T): -1.964 -0.142 ----- -0.562 -2.970 0.002 RESID 32 (V): -1.320 0.039 ----- -2.104 -2.536 0.262 RESID 33 (I): 2.328 -0.213 ----- 0.267 -1.303 0.398 RESID 34 (V): -1.869 -0.056 ----- -0.958 -2.109 0.453 RESID 35 (I): -1.983 -0.082 ----- -1.113 -1.433 0.248 RESID 36 (T): 2.110 -0.193 ----- 0.460 -3.655 0.084 RESID 37 (L): -2.860 0.065 ----- -1.793 -1.865 0.368 RESID 38 (V): -1.376 0.180 ----- -2.893 -2.554 0.075 RESID 39 (M): -0.438 0.188 ----- -3.091 -2.897 0.445 RESID 40 (L): -3.159 0.240 ----- -3.274 -2.836 0.367 RESID 41 (K): -0.437 0.139 ----- -2.864 -3.117 0.235 RESID 42 (K): 1.099 0.370 ----- -3.192 -0.059 -0.156 DATA CS_STAT_INFO N RMS: 2.116 ppm Count: 41 Average Difference: 0.711 +/- 2.017 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 46 Average Difference: -0.144 +/- 0.230 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: 2.515 ppm Count: 41 Average Difference: 2.296 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 2.295 ppm Count: 34 Average Difference: 2.128 +/- 0.872 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 41 Average Difference: -0.264 +/- 0.326 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 119.965 -3.910 RESID 2 (S): HA 4.722 4.722 4.519 0.203 RESID 2 (S): CA 56.168 56.168 58.278 -2.110 RESID 2 (S): H 8.902 8.902 8.263 0.639 RESID 3 (Q): N 123.740 123.740 123.596 0.144 RESID 3 (Q): HA 4.329 4.329 4.624 -0.295 RESID 3 (Q): CA 54.674 54.674 55.187 -0.513 RESID 3 (Q): CB 26.279 26.279 28.764 -2.485 RESID 3 (Q): H 8.817 8.817 7.926 0.891 RESID 4 (K): N 120.182 120.182 120.031 0.151 RESID 4 (K): HA 4.286 4.286 4.388 -0.102 RESID 4 (K): CA 55.656 55.656 57.150 -1.494 RESID 4 (K): CB 30.427 30.427 32.619 -2.192 RESID 4 (K): H 8.442 8.442 8.210 0.232 RESID 5 (L): N 119.225 119.225 121.700 -2.475 RESID 5 (L): HA 4.333 4.333 4.469 -0.136 RESID 5 (L): CA 54.479 54.479 57.763 -3.284 RESID 5 (L): CB 39.457 39.457 41.317 -1.860 RESID 5 (L): H 8.181 8.181 8.117 0.064 RESID 6 (V): N 118.118 118.118 118.545 -0.427 RESID 6 (V): HA 3.859 3.859 3.737 0.122 RESID 6 (V): CA 62.483 62.483 65.656 -3.173 RESID 6 (V): CB 29.618 29.618 30.984 -1.366 RESID 6 (V): H 7.749 7.749 7.988 -0.239 RESID 7 (F): N 119.494 119.494 121.390 -1.896 RESID 7 (F): HA 4.511 4.511 4.052 0.459 RESID 7 (F): CA 57.016 57.016 61.644 -4.628 RESID 7 (F): CB 36.183 36.183 38.659 -2.476 RESID 7 (F): H 7.989 7.989 7.659 0.330 RESID 8 (F): N 118.388 118.388 117.903 0.485 RESID 8 (F): HA 4.445 4.445 3.997 0.448 RESID 8 (F): CA 57.437 57.437 61.299 -3.862 RESID 8 (F): CB 36.634 36.634 38.010 -1.376 RESID 8 (F): H 8.031 8.031 7.521 0.510 RESID 9 (A): N 120.899 120.899 122.180 -1.281 RESID 9 (A): HA 4.066 4.066 3.975 0.091 RESID 9 (A): CA 52.027 52.027 55.317 -3.290 RESID 9 (A): CB 16.190 16.190 18.179 -1.989 RESID 9 (A): H 8.246 8.246 8.576 -0.330 RESID 10 (E): N 115.098 115.098 115.432 -0.334 RESID 10 (E): HA 4.239 4.239 4.045 0.194 RESID 10 (E): CA 55.032 55.032 57.788 -2.756 RESID 10 (E): CB 26.033 26.033 29.710 -3.677 RESID 10 (E): H 8.167 8.167 8.028 0.139 RESID 11 (D): N 118.059 118.059 118.941 -0.882 RESID 11 (D): HA 4.711 4.711 4.262 0.449 RESID 11 (D): CA 52.033 52.033 56.327 -4.294 RESID 11 (D): H 8.174 8.174 7.675 0.499 RESID 12 (V): N 116.474 116.474 116.238 0.236 RESID 12 (V): HA 4.059 4.059 4.195 -0.136 RESID 12 (V): CA 61.057 61.057 62.858 -1.801 RESID 12 (V): CB 29.513 29.513 33.798 -4.285 RESID 12 (V): H 7.846 7.846 7.967 -0.121 RESID 13 (G): N 107.383 107.383 109.511 -2.128 RESID 13 (G): CA 43.545 43.545 44.745 -1.200 RESID 13 (G): H 8.163 8.163 7.810 0.353 RESID 14 (S): N 113.723 113.723 116.120 -2.397 RESID 14 (S): HA 4.567 4.567 4.500 0.067 RESID 14 (S): CA 56.065 56.065 58.309 -2.244 RESID 14 (S): CB 61.566 61.566 63.869 -2.303 RESID 14 (S): H 8.031 8.031 8.477 -0.446 RESID 15 (N): N 120.384 120.384 120.546 -0.162 RESID 15 (N): HA 4.889 4.889 4.697 0.192 RESID 15 (N): CA 51.205 51.205 53.596 -2.391 RESID 15 (N): CB 36.680 36.680 39.499 -2.819 RESID 15 (N): H 8.334 8.334 7.783 0.551 RESID 16 (K): N 121.348 121.348 124.740 -3.392 RESID 16 (K): HA 4.159 4.159 4.005 0.154 RESID 16 (K): CA 56.438 56.438 58.718 -2.280 RESID 16 (K): CB 30.170 30.170 32.652 -2.482 RESID 16 (K): H 8.610 8.610 8.603 0.007 RESID 17 (G): N 106.755 106.755 105.614 1.141 RESID 17 (G): CA 44.775 44.775 46.427 -1.652 RESID 17 (G): H 8.620 8.620 8.231 0.389 RESID 18 (A): N 122.574 122.574 125.487 -2.913 RESID 18 (A): HA 4.200 4.200 3.991 0.209 RESID 18 (A): CA 52.412 52.412 54.933 -2.521 RESID 18 (A): CB 16.212 16.212 18.277 -2.065 RESID 18 (A): H 8.099 8.099 7.934 0.165 RESID 19 (I): N 116.264 116.264 118.836 -2.572 RESID 19 (I): HA 3.898 3.898 3.566 0.332 RESID 19 (I): CA 61.770 61.770 65.637 -3.867 RESID 19 (I): CB 35.134 35.134 37.798 -2.664 RESID 19 (I): H 7.899 7.899 7.366 0.533 RESID 20 (I): N 119.344 119.344 119.565 -0.221 RESID 20 (I): HA 3.839 3.839 3.582 0.258 RESID 20 (I): CA 62.615 62.615 65.991 -3.376 RESID 20 (I): CB 34.972 34.972 37.464 -2.492 RESID 20 (I): H 8.210 8.210 7.315 0.895 RESID 21 (G): N 106.546 106.546 107.435 -0.889 RESID 21 (G): CA 45.299 45.299 46.981 -1.682 RESID 21 (G): H 8.531 8.531 8.285 0.246 RESID 22 (L): N 120.869 120.869 123.628 -2.759 RESID 22 (L): HA 4.122 4.122 4.143 -0.021 RESID 22 (L): CA 55.894 55.894 58.024 -2.130 RESID 22 (L): CB 39.708 39.708 41.552 -1.844 RESID 22 (L): H 8.310 8.310 8.384 -0.074 RESID 23 (M): N 117.191 117.191 118.566 -1.375 RESID 23 (M): HA 4.167 4.167 4.168 -0.001 RESID 23 (M): CA 56.961 56.961 58.391 -1.430 RESID 23 (M): CB 30.421 30.421 31.851 -1.430 RESID 23 (M): H 8.263 8.263 8.162 0.101 RESID 24 (V): N 117.660 117.660 117.877 -0.217 RESID 24 (V): HA 3.601 3.601 3.701 -0.100 RESID 24 (V): CA 64.681 64.681 66.980 -2.299 RESID 24 (V): CB 28.867 28.867 30.553 -1.686 RESID 24 (V): H 8.682 8.682 8.683 -0.001 RESID 25 (G): N 106.038 106.038 107.587 -1.549 RESID 25 (G): CA 45.063 45.063 47.101 -2.038 RESID 25 (G): H 8.774 8.774 8.261 0.513 RESID 26 (G): N 108.191 108.191 110.454 -2.263 RESID 26 (G): CA 44.968 44.968 46.823 -1.855 RESID 26 (G): H 8.806 8.806 8.073 0.733 RESID 27 (V): N 120.729 120.729 123.074 -2.345 RESID 27 (V): HA 3.697 3.697 3.639 0.058 RESID 27 (V): CA 64.557 64.557 67.352 -2.795 RESID 27 (V): CB 28.836 28.836 31.864 -3.028 RESID 27 (V): H 8.280 8.280 8.031 0.249 RESID 28 (V): N 122.275 122.275 119.996 2.279 RESID 28 (V): HA 3.563 3.563 3.554 0.009 RESID 28 (V): CA 65.280 65.280 66.738 -1.458 RESID 28 (V): CB 28.839 28.839 31.519 -2.680 RESID 28 (V): H 8.577 8.577 7.728 0.849 RESID 29 (I): N 118.627 118.627 119.229 -0.602 RESID 29 (I): HA 3.661 3.661 3.657 0.004 RESID 29 (I): CA 63.131 63.131 63.889 -0.758 RESID 29 (I): CB 34.769 34.769 36.342 -1.573 RESID 29 (I): H 8.527 8.527 8.197 0.330 RESID 30 (A): N 120.541 120.541 122.205 -1.664 RESID 30 (A): HA 3.973 3.973 3.919 0.054 RESID 30 (A): CA 53.382 53.382 55.616 -2.234 RESID 30 (A): CB 15.554 15.554 18.094 -2.540 RESID 30 (A): H 8.645 8.645 8.183 0.462 RESID 31 (T): N 113.932 113.932 115.883 -1.951 RESID 31 (T): HA 3.775 3.775 3.925 -0.150 RESID 31 (T): CA 66.027 66.027 66.655 -0.628 RESID 31 (T): CB 65.255 65.255 68.319 -3.064 RESID 31 (T): H 8.238 8.238 8.246 -0.008 RESID 32 (V): N 120.206 120.206 121.330 -1.124 RESID 32 (V): HA 3.609 3.609 3.635 -0.026 RESID 32 (V): CA 64.669 64.669 66.857 -2.188 RESID 32 (V): CB 28.895 28.895 31.287 -2.392 RESID 32 (V): H 8.324 8.324 8.020 0.304 RESID 33 (I): N 121.976 121.976 119.784 2.192 RESID 33 (I): HA 3.657 3.657 3.765 -0.108 RESID 33 (I): CA 63.841 63.841 65.129 -1.288 RESID 33 (I): CB 34.915 34.915 37.472 -2.557 RESID 33 (I): H 8.520 8.520 8.060 0.460 RESID 34 (V): N 119.099 119.099 120.392 -1.293 RESID 34 (V): HA 3.638 3.638 3.630 0.008 RESID 34 (V): CA 65.678 65.678 66.938 -1.260 RESID 34 (V): CB 28.816 28.816 31.111 -2.295 RESID 34 (V): H 8.539 8.539 7.946 0.593 RESID 35 (I): N 117.727 117.727 119.746 -2.019 RESID 35 (I): HA 3.666 3.666 3.623 0.043 RESID 35 (I): CA 63.336 63.336 65.803 -2.467 RESID 35 (I): CB 35.060 35.060 37.587 -2.527 RESID 35 (I): H 8.690 8.690 8.460 0.230 RESID 36 (T): N 116.743 116.743 115.488 1.255 RESID 36 (T): HA 3.776 3.776 3.946 -0.170 RESID 36 (T): CA 66.196 66.196 65.942 0.255 RESID 36 (T): CB 65.191 65.191 68.582 -3.391 RESID 36 (T): H 8.267 8.267 8.282 -0.015 RESID 37 (L): N 120.103 120.103 123.270 -3.167 RESID 37 (L): HA 4.122 4.122 4.012 0.110 RESID 37 (L): CA 56.069 56.069 57.793 -1.724 RESID 37 (L): CB 39.675 39.675 41.538 -1.863 RESID 37 (L): H 8.439 8.439 7.964 0.475 RESID 38 (V): N 117.700 117.700 118.498 -0.798 RESID 38 (V): HA 3.722 3.722 3.447 0.275 RESID 38 (V): CA 64.267 64.267 67.168 -2.901 RESID 38 (V): CB 28.942 28.942 31.783 -2.841 RESID 38 (V): H 8.470 8.470 8.114 0.356 RESID 39 (M): N 117.431 117.431 116.153 1.278 RESID 39 (M): HA 4.351 4.351 4.163 0.188 RESID 39 (M): CA 55.609 55.609 58.359 -2.750 RESID 39 (M): CB 29.560 29.560 32.666 -3.106 RESID 39 (M): H 8.513 8.513 7.865 0.648 RESID 40 (L): N 117.760 117.760 120.539 -2.779 RESID 40 (L): HA 4.329 4.329 4.007 0.322 RESID 40 (L): CA 54.309 54.309 57.820 -3.511 RESID 40 (L): CB 39.694 39.694 41.862 -2.168 RESID 40 (L): H 8.399 8.399 8.235 0.164 RESID 41 (K): N 117.042 117.042 115.205 1.837 RESID 41 (K): HA 4.343 4.343 4.147 0.196 RESID 41 (K): CA 54.375 54.375 57.988 -3.613 RESID 41 (K): CB 30.149 30.149 32.359 -2.211 RESID 41 (K): H 7.928 7.928 7.438 0.490 RESID 42 (K): N 119.285 119.285 121.341 -2.056 RESID 42 (K): HA 4.411 4.411 4.475 -0.064 RESID 42 (K): CA 53.997 53.997 55.424 -1.427 RESID 42 (K): CB 30.417 30.417 32.172 -1.755 RESID 42 (K): H 8.056 8.056 7.458 0.598 N HA C CA CB H RESID 3 (Q): 0.144 -0.295 ----- -0.513 -2.485 0.891 RESID 4 (K): 0.151 -0.102 ----- -1.494 -2.192 0.232 RESID 5 (L): -2.475 -0.136 ----- -3.284 -1.860 0.064 RESID 6 (V): -0.427 0.122 ----- -3.173 -1.366 -0.239 RESID 7 (F): -1.896 0.459 ----- -4.628 -2.476 0.330 RESID 8 (F): 0.485 0.448 ----- -3.862 -1.376 0.510 RESID 9 (A): -1.281 0.091 ----- -3.290 -1.989 -0.330 RESID 10 (E): -0.334 0.194 ----- -2.756 -3.677 0.139 RESID 11 (D): -0.882 0.449 ----- -4.294 ----- 0.499 RESID 12 (V): 0.236 -0.136 ----- -1.801 -4.285 -0.121 RESID 13 (G): -2.128 ----- ----- -1.200 ----- 0.353 RESID 14 (S): -2.397 0.067 ----- -2.244 -2.303 -0.446 RESID 15 (N): -0.162 0.192 ----- -2.391 -2.819 0.551 RESID 16 (K): -3.392 0.154 ----- -2.280 -2.482 0.007 RESID 17 (G): 1.141 ----- ----- -1.652 ----- 0.389 RESID 18 (A): -2.913 0.209 ----- -2.521 -2.065 0.165 RESID 19 (I): -2.572 0.332 ----- -3.867 -2.664 0.533 RESID 20 (I): -0.221 0.258 ----- -3.376 -2.492 0.895 RESID 21 (G): -0.889 ----- ----- -1.682 ----- 0.246 RESID 22 (L): -2.759 -0.021 ----- -2.130 -1.844 -0.074 RESID 23 (M): -1.375 -0.001 ----- -1.430 -1.430 0.101 RESID 24 (V): -0.217 -0.100 ----- -2.299 -1.686 -0.001 RESID 25 (G): -1.549 ----- ----- -2.038 ----- 0.513 RESID 26 (G): -2.263 ----- ----- -1.855 ----- 0.733 RESID 27 (V): -2.345 0.058 ----- -2.795 -3.028 0.249 RESID 28 (V): 2.279 0.009 ----- -1.458 -2.680 0.849 RESID 29 (I): -0.602 0.004 ----- -0.758 -1.573 0.330 RESID 30 (A): -1.664 0.054 ----- -2.234 -2.540 0.462 RESID 31 (T): -1.951 -0.150 ----- -0.628 -3.064 -0.008 RESID 32 (V): -1.124 -0.026 ----- -2.188 -2.392 0.304 RESID 33 (I): 2.192 -0.108 ----- -1.288 -2.557 0.460 RESID 34 (V): -1.293 0.008 ----- -1.260 -2.295 0.593 RESID 35 (I): -2.019 0.043 ----- -2.467 -2.527 0.230 RESID 36 (T): 1.255 -0.170 ----- 0.255 -3.391 -0.015 RESID 37 (L): -3.167 0.110 ----- -1.724 -1.863 0.475 RESID 38 (V): -0.798 0.275 ----- -2.901 -2.841 0.356 RESID 39 (M): 1.278 0.188 ----- -2.750 -3.106 0.648 RESID 40 (L): -2.779 0.322 ----- -3.511 -2.168 0.164 RESID 41 (K): 1.837 0.196 ----- -3.613 -2.211 0.490 RESID 42 (K): -2.056 -0.064 ----- -1.427 -1.755 0.598 DATA CS_STAT_INFO N RMS: 1.866 ppm Count: 41 Average Difference: 1.045 +/- 1.566 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 46 Average Difference: -0.075 +/- 0.174 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: 2.498 ppm Count: 41 Average Difference: 2.266 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 2.482 ppm Count: 34 Average Difference: 2.397 +/- 0.654 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 41 Average Difference: -0.311 +/- 0.319 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 117.115 -1.060 RESID 2 (S): HA 4.722 4.722 4.554 0.168 RESID 2 (S): CA 56.168 56.168 58.114 -1.946 RESID 2 (S): H 8.902 8.902 8.086 0.816 RESID 3 (Q): N 123.740 123.740 121.905 1.835 RESID 3 (Q): HA 4.329 4.329 4.511 -0.182 RESID 3 (Q): CA 54.674 54.674 55.714 -1.040 RESID 3 (Q): CB 26.279 26.279 29.477 -3.198 RESID 3 (Q): H 8.817 8.817 8.548 0.269 RESID 4 (K): N 120.182 120.182 121.672 -1.490 RESID 4 (K): HA 4.286 4.286 4.399 -0.113 RESID 4 (K): CA 55.656 55.656 57.021 -1.365 RESID 4 (K): CB 30.427 30.427 33.345 -2.918 RESID 4 (K): H 8.442 8.442 8.520 -0.078 RESID 5 (L): N 119.225 119.225 121.864 -2.639 RESID 5 (L): HA 4.333 4.333 4.277 0.056 RESID 5 (L): CA 54.479 54.479 57.017 -2.538 RESID 5 (L): CB 39.457 39.457 42.228 -2.771 RESID 5 (L): H 8.181 8.181 8.270 -0.089 RESID 6 (V): N 118.118 118.118 119.420 -1.302 RESID 6 (V): HA 3.859 3.859 3.642 0.217 RESID 6 (V): CA 62.483 62.483 66.783 -4.300 RESID 6 (V): CB 29.618 29.618 31.505 -1.887 RESID 6 (V): H 7.749 7.749 8.011 -0.262 RESID 7 (F): N 119.494 119.494 120.578 -1.084 RESID 7 (F): HA 4.511 4.511 4.138 0.373 RESID 7 (F): CA 57.016 57.016 61.022 -4.006 RESID 7 (F): CB 36.183 36.183 38.694 -2.511 RESID 7 (F): H 7.989 7.989 8.102 -0.113 RESID 8 (F): N 118.388 118.388 119.760 -1.372 RESID 8 (F): HA 4.445 4.445 3.935 0.510 RESID 8 (F): CA 57.437 57.437 60.748 -3.311 RESID 8 (F): CB 36.634 36.634 38.725 -2.091 RESID 8 (F): H 8.031 8.031 7.737 0.294 RESID 9 (A): N 120.899 120.899 121.126 -0.227 RESID 9 (A): HA 4.066 4.066 3.849 0.216 RESID 9 (A): CA 52.027 52.027 55.270 -3.243 RESID 9 (A): CB 16.190 16.190 18.037 -1.847 RESID 9 (A): H 8.246 8.246 8.386 -0.140 RESID 10 (E): N 115.098 115.098 117.554 -2.456 RESID 10 (E): HA 4.239 4.239 4.045 0.194 RESID 10 (E): CA 55.032 55.032 58.389 -3.357 RESID 10 (E): CB 26.033 26.033 29.458 -3.425 RESID 10 (E): H 8.167 8.167 8.244 -0.077 RESID 11 (D): N 118.059 118.059 119.492 -1.433 RESID 11 (D): HA 4.711 4.711 4.311 0.400 RESID 11 (D): CA 52.033 52.033 56.433 -4.400 RESID 11 (D): H 8.174 8.174 7.923 0.251 RESID 12 (V): N 116.474 116.474 117.100 -0.626 RESID 12 (V): HA 4.059 4.059 3.702 0.357 RESID 12 (V): CA 61.057 61.057 64.419 -3.362 RESID 12 (V): CB 29.513 29.513 31.695 -2.182 RESID 12 (V): H 7.846 7.846 7.550 0.296 RESID 13 (G): N 107.383 107.383 105.766 1.617 RESID 13 (G): CA 43.545 43.545 43.911 -0.366 RESID 13 (G): H 8.163 8.163 7.340 0.823 RESID 14 (S): N 113.723 113.723 113.544 0.179 RESID 14 (S): HA 4.567 4.567 4.446 0.121 RESID 14 (S): CA 56.065 56.065 58.298 -2.233 RESID 14 (S): CB 61.566 61.566 64.379 -2.813 RESID 14 (S): H 8.031 8.031 8.030 0.001 RESID 15 (N): N 120.384 120.384 118.330 2.054 RESID 15 (N): HA 4.889 4.889 4.822 0.067 RESID 15 (N): CA 51.205 51.205 53.946 -2.741 RESID 15 (N): CB 36.680 36.680 39.590 -2.910 RESID 15 (N): H 8.334 8.334 8.158 0.176 RESID 16 (K): N 121.348 121.348 117.334 4.014 RESID 16 (K): HA 4.159 4.159 4.367 -0.208 RESID 16 (K): CA 56.438 56.438 56.930 -0.492 RESID 16 (K): CB 30.170 30.170 32.918 -2.748 RESID 16 (K): H 8.610 8.610 7.748 0.862 RESID 17 (G): N 106.755 106.755 108.972 -2.217 RESID 17 (G): CA 44.775 44.775 47.118 -2.344 RESID 17 (G): H 8.620 8.620 8.366 0.254 RESID 18 (A): N 122.574 122.574 124.999 -2.425 RESID 18 (A): HA 4.200 4.200 4.064 0.136 RESID 18 (A): CA 52.412 52.412 54.720 -2.308 RESID 18 (A): CB 16.212 16.212 18.443 -2.231 RESID 18 (A): H 8.099 8.099 8.392 -0.293 RESID 19 (I): N 116.264 116.264 119.550 -3.286 RESID 19 (I): HA 3.898 3.898 3.562 0.336 RESID 19 (I): CA 61.770 61.770 65.564 -3.793 RESID 19 (I): CB 35.134 35.134 37.755 -2.621 RESID 19 (I): H 7.899 7.899 7.376 0.523 RESID 20 (I): N 119.344 119.344 119.449 -0.105 RESID 20 (I): HA 3.839 3.839 3.573 0.266 RESID 20 (I): CA 62.615 62.615 66.038 -3.423 RESID 20 (I): CB 34.972 34.972 37.322 -2.350 RESID 20 (I): H 8.210 8.210 7.339 0.871 RESID 21 (G): N 106.546 106.546 107.327 -0.781 RESID 21 (G): CA 45.299 45.299 46.993 -1.694 RESID 21 (G): H 8.531 8.531 8.152 0.379 RESID 22 (L): N 120.869 120.869 123.107 -2.238 RESID 22 (L): HA 4.122 4.122 3.943 0.179 RESID 22 (L): CA 55.894 55.894 57.905 -2.011 RESID 22 (L): CB 39.708 39.708 42.083 -2.375 RESID 22 (L): H 8.310 8.310 8.344 -0.034 RESID 23 (M): N 117.191 117.191 118.412 -1.221 RESID 23 (M): HA 4.167 4.167 4.018 0.149 RESID 23 (M): CA 56.961 56.961 59.926 -2.965 RESID 23 (M): CB 30.421 30.421 32.881 -2.460 RESID 23 (M): H 8.263 8.263 8.007 0.256 RESID 24 (V): N 117.660 117.660 118.301 -0.641 RESID 24 (V): HA 3.601 3.601 3.581 0.020 RESID 24 (V): CA 64.681 64.681 66.834 -2.153 RESID 24 (V): CB 28.867 28.867 31.266 -2.399 RESID 24 (V): H 8.682 8.682 8.710 -0.028 RESID 25 (G): N 106.038 106.038 107.225 -1.187 RESID 25 (G): CA 45.063 45.063 47.022 -1.959 RESID 25 (G): H 8.774 8.774 8.149 0.625 RESID 26 (G): N 108.191 108.191 110.420 -2.229 RESID 26 (G): CA 44.968 44.968 46.834 -1.866 RESID 26 (G): H 8.806 8.806 8.067 0.739 RESID 27 (V): N 120.729 120.729 122.907 -2.178 RESID 27 (V): HA 3.697 3.697 3.656 0.041 RESID 27 (V): CA 64.557 64.557 67.004 -2.447 RESID 27 (V): CB 28.836 28.836 31.798 -2.962 RESID 27 (V): H 8.280 8.280 8.034 0.246 RESID 28 (V): N 122.275 122.275 120.496 1.779 RESID 28 (V): HA 3.563 3.563 3.716 -0.153 RESID 28 (V): CA 65.280 65.280 66.843 -1.563 RESID 28 (V): CB 28.839 28.839 31.584 -2.745 RESID 28 (V): H 8.577 8.577 7.771 0.806 RESID 29 (I): N 118.627 118.627 119.417 -0.790 RESID 29 (I): HA 3.661 3.661 3.558 0.103 RESID 29 (I): CA 63.131 63.131 65.604 -2.473 RESID 29 (I): CB 34.769 34.769 37.344 -2.575 RESID 29 (I): H 8.527 8.527 8.247 0.280 RESID 30 (A): N 120.541 120.541 121.516 -0.975 RESID 30 (A): HA 3.973 3.973 3.922 0.051 RESID 30 (A): CA 53.382 53.382 55.614 -2.232 RESID 30 (A): CB 15.554 15.554 18.082 -2.528 RESID 30 (A): H 8.645 8.645 7.969 0.676 RESID 31 (T): N 113.932 113.932 113.100 0.832 RESID 31 (T): HA 3.775 3.775 3.851 -0.076 RESID 31 (T): CA 66.027 66.027 66.060 -0.033 RESID 31 (T): CB 65.255 65.255 68.675 -3.420 RESID 31 (T): H 8.238 8.238 8.205 0.033 RESID 32 (V): N 120.206 120.206 122.448 -2.242 RESID 32 (V): HA 3.609 3.609 3.624 -0.015 RESID 32 (V): CA 64.669 64.669 66.595 -1.926 RESID 32 (V): CB 28.895 28.895 31.026 -2.131 RESID 32 (V): H 8.324 8.324 7.965 0.359 RESID 33 (I): N 121.976 121.976 119.788 2.188 RESID 33 (I): HA 3.657 3.657 3.860 -0.203 RESID 33 (I): CA 63.841 63.841 63.878 -0.037 RESID 33 (I): CB 34.915 34.915 36.394 -1.479 RESID 33 (I): H 8.520 8.520 8.075 0.445 RESID 34 (V): N 119.099 119.099 120.613 -1.514 RESID 34 (V): HA 3.638 3.638 3.626 0.012 RESID 34 (V): CA 65.678 65.678 67.272 -1.594 RESID 34 (V): CB 28.816 28.816 31.183 -2.367 RESID 34 (V): H 8.539 8.539 8.005 0.534 RESID 35 (I): N 117.727 117.727 119.485 -1.758 RESID 35 (I): HA 3.666 3.666 3.607 0.059 RESID 35 (I): CA 63.336 63.336 65.581 -2.245 RESID 35 (I): CB 35.060 35.060 37.631 -2.571 RESID 35 (I): H 8.690 8.690 8.368 0.322 RESID 36 (T): N 116.743 116.743 114.975 1.768 RESID 36 (T): HA 3.776 3.776 3.905 -0.129 RESID 36 (T): CA 66.196 66.196 65.955 0.241 RESID 36 (T): CB 65.191 65.191 68.941 -3.750 RESID 36 (T): H 8.267 8.267 8.183 0.084 RESID 37 (L): N 120.103 120.103 123.261 -3.158 RESID 37 (L): HA 4.122 4.122 4.004 0.118 RESID 37 (L): CA 56.069 56.069 57.770 -1.701 RESID 37 (L): CB 39.675 39.675 41.509 -1.834 RESID 37 (L): H 8.439 8.439 8.006 0.433 RESID 38 (V): N 117.700 117.700 118.338 -0.638 RESID 38 (V): HA 3.722 3.722 3.438 0.284 RESID 38 (V): CA 64.267 64.267 66.828 -2.561 RESID 38 (V): CB 28.942 28.942 31.686 -2.744 RESID 38 (V): H 8.470 8.470 8.126 0.344 RESID 39 (M): N 117.431 117.431 116.166 1.265 RESID 39 (M): HA 4.351 4.351 4.347 0.004 RESID 39 (M): CA 55.609 55.609 58.231 -2.622 RESID 39 (M): CB 29.560 29.560 32.657 -3.098 RESID 39 (M): H 8.513 8.513 7.899 0.614 RESID 40 (L): N 117.760 117.760 120.009 -2.249 RESID 40 (L): HA 4.329 4.329 4.048 0.281 RESID 40 (L): CA 54.309 54.309 57.694 -3.385 RESID 40 (L): CB 39.694 39.694 41.709 -2.015 RESID 40 (L): H 8.399 8.399 8.197 0.202 RESID 41 (K): N 117.042 117.042 115.981 1.061 RESID 41 (K): HA 4.343 4.343 4.205 0.138 RESID 41 (K): CA 54.375 54.375 57.282 -2.907 RESID 41 (K): CB 30.149 30.149 33.336 -3.187 RESID 41 (K): H 7.928 7.928 7.624 0.304 RESID 42 (K): N 119.285 119.285 116.728 2.557 RESID 42 (K): HA 4.411 4.411 4.483 -0.072 RESID 42 (K): CA 53.997 53.997 56.150 -2.152 RESID 42 (K): CB 30.417 30.417 34.409 -3.992 RESID 42 (K): H 8.056 8.056 7.617 0.439 N HA C CA CB H RESID 3 (Q): 1.835 -0.182 ----- -1.040 -3.198 0.269 RESID 4 (K): -1.490 -0.113 ----- -1.365 -2.918 -0.078 RESID 5 (L): -2.639 0.056 ----- -2.538 -2.771 -0.089 RESID 6 (V): -1.302 0.217 ----- -4.300 -1.887 -0.262 RESID 7 (F): -1.084 0.373 ----- -4.006 -2.511 -0.113 RESID 8 (F): -1.372 0.510 ----- -3.311 -2.091 0.294 RESID 9 (A): -0.227 0.216 ----- -3.243 -1.847 -0.140 RESID 10 (E): -2.456 0.194 ----- -3.357 -3.425 -0.077 RESID 11 (D): -1.433 0.400 ----- -4.400 ----- 0.251 RESID 12 (V): -0.626 0.357 ----- -3.362 -2.182 0.296 RESID 13 (G): 1.617 ----- ----- -0.366 ----- 0.823 RESID 14 (S): 0.179 0.121 ----- -2.233 -2.813 0.001 RESID 15 (N): 2.054 0.067 ----- -2.741 -2.910 0.176 RESID 16 (K): 4.014 -0.208 ----- -0.492 -2.748 0.862 RESID 17 (G): -2.217 ----- ----- -2.344 ----- 0.254 RESID 18 (A): -2.425 0.136 ----- -2.308 -2.231 -0.293 RESID 19 (I): -3.286 0.336 ----- -3.793 -2.621 0.523 RESID 20 (I): -0.105 0.266 ----- -3.423 -2.350 0.871 RESID 21 (G): -0.781 ----- ----- -1.694 ----- 0.379 RESID 22 (L): -2.238 0.179 ----- -2.011 -2.375 -0.034 RESID 23 (M): -1.221 0.149 ----- -2.965 -2.460 0.256 RESID 24 (V): -0.641 0.020 ----- -2.153 -2.399 -0.028 RESID 25 (G): -1.187 ----- ----- -1.959 ----- 0.625 RESID 26 (G): -2.229 ----- ----- -1.866 ----- 0.739 RESID 27 (V): -2.178 0.041 ----- -2.447 -2.962 0.246 RESID 28 (V): 1.779 -0.153 ----- -1.563 -2.745 0.806 RESID 29 (I): -0.790 0.103 ----- -2.473 -2.575 0.280 RESID 30 (A): -0.975 0.051 ----- -2.232 -2.528 0.676 RESID 31 (T): 0.832 -0.076 ----- -0.033 -3.420 0.033 RESID 32 (V): -2.242 -0.015 ----- -1.926 -2.131 0.359 RESID 33 (I): 2.188 -0.203 ----- -0.037 -1.479 0.445 RESID 34 (V): -1.514 0.012 ----- -1.594 -2.367 0.534 RESID 35 (I): -1.758 0.059 ----- -2.245 -2.571 0.322 RESID 36 (T): 1.768 -0.129 ----- 0.241 -3.750 0.084 RESID 37 (L): -3.158 0.118 ----- -1.701 -1.834 0.433 RESID 38 (V): -0.638 0.284 ----- -2.561 -2.744 0.344 RESID 39 (M): 1.265 0.004 ----- -2.622 -3.098 0.614 RESID 40 (L): -2.249 0.281 ----- -3.385 -2.015 0.202 RESID 41 (K): 1.061 0.138 ----- -2.907 -3.187 0.304 RESID 42 (K): 2.557 -0.072 ----- -2.152 -3.992 0.439 DATA CS_STAT_INFO N RMS: 1.839 ppm Count: 41 Average Difference: 0.594 +/- 1.762 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 46 Average Difference: -0.090 +/- 0.171 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: 2.520 ppm Count: 41 Average Difference: 2.265 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 2.679 ppm Count: 34 Average Difference: 2.622 +/- 0.559 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 41 Average Difference: -0.304 +/- 0.319 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 116.737 -0.682 RESID 2 (S): HA 4.722 4.722 4.673 0.049 RESID 2 (S): CA 56.168 56.168 58.920 -2.752 RESID 2 (S): H 8.902 8.902 8.444 0.458 RESID 3 (Q): N 123.740 123.740 121.368 2.372 RESID 3 (Q): HA 4.329 4.329 4.626 -0.297 RESID 3 (Q): CA 54.674 54.674 55.993 -1.319 RESID 3 (Q): CB 26.279 26.279 29.863 -3.584 RESID 3 (Q): H 8.817 8.817 8.463 0.354 RESID 4 (K): N 120.182 120.182 119.979 0.203 RESID 4 (K): HA 4.286 4.286 4.295 -0.009 RESID 4 (K): CA 55.656 55.656 56.618 -0.962 RESID 4 (K): CB 30.427 30.427 33.159 -2.732 RESID 4 (K): H 8.442 8.442 8.098 0.344 RESID 5 (L): N 119.225 119.225 122.384 -3.159 RESID 5 (L): HA 4.333 4.333 4.488 -0.155 RESID 5 (L): CA 54.479 54.479 57.236 -2.757 RESID 5 (L): CB 39.457 39.457 41.567 -2.110 RESID 5 (L): H 8.181 8.181 8.042 0.139 RESID 6 (V): N 118.118 118.118 119.207 -1.089 RESID 6 (V): HA 3.859 3.859 3.727 0.132 RESID 6 (V): CA 62.483 62.483 66.632 -4.149 RESID 6 (V): CB 29.618 29.618 30.945 -1.327 RESID 6 (V): H 7.749 7.749 8.096 -0.347 RESID 7 (F): N 119.494 119.494 119.069 0.425 RESID 7 (F): HA 4.511 4.511 4.029 0.482 RESID 7 (F): CA 57.016 57.016 62.011 -4.995 RESID 7 (F): CB 36.183 36.183 38.238 -2.055 RESID 7 (F): H 7.989 7.989 8.230 -0.241 RESID 8 (F): N 118.388 118.388 117.580 0.808 RESID 8 (F): HA 4.445 4.445 4.196 0.249 RESID 8 (F): CA 57.437 57.437 61.370 -3.933 RESID 8 (F): CB 36.634 36.634 37.868 -1.234 RESID 8 (F): H 8.031 8.031 7.536 0.495 RESID 9 (A): N 120.899 120.899 122.479 -1.580 RESID 9 (A): HA 4.066 4.066 4.023 0.043 RESID 9 (A): CA 52.027 52.027 55.568 -3.541 RESID 9 (A): CB 16.190 16.190 18.008 -1.818 RESID 9 (A): H 8.246 8.246 8.600 -0.354 RESID 10 (E): N 115.098 115.098 116.483 -1.385 RESID 10 (E): HA 4.239 4.239 4.027 0.212 RESID 10 (E): CA 55.032 55.032 58.682 -3.650 RESID 10 (E): CB 26.033 26.033 29.698 -3.665 RESID 10 (E): H 8.167 8.167 8.076 0.091 RESID 11 (D): N 118.059 118.059 118.170 -0.111 RESID 11 (D): HA 4.711 4.711 4.582 0.129 RESID 11 (D): CA 52.033 52.033 56.666 -4.633 RESID 11 (D): H 8.174 8.174 8.089 0.085 RESID 12 (V): N 116.474 116.474 114.271 2.203 RESID 12 (V): HA 4.059 4.059 4.242 -0.183 RESID 12 (V): CA 61.057 61.057 63.056 -1.999 RESID 12 (V): CB 29.513 29.513 31.719 -2.206 RESID 12 (V): H 7.846 7.846 8.083 -0.237 RESID 13 (G): N 107.383 107.383 109.975 -2.592 RESID 13 (G): CA 43.545 43.545 45.578 -2.033 RESID 13 (G): H 8.163 8.163 7.820 0.343 RESID 14 (S): N 113.723 113.723 119.692 -5.969 RESID 14 (S): HA 4.567 4.567 4.566 0.001 RESID 14 (S): CA 56.065 56.065 57.682 -1.617 RESID 14 (S): CB 61.566 61.566 64.063 -2.497 RESID 14 (S): H 8.031 8.031 8.078 -0.047 RESID 15 (N): N 120.384 120.384 118.350 2.034 RESID 15 (N): HA 4.889 4.889 4.866 0.023 RESID 15 (N): CA 51.205 51.205 52.556 -1.351 RESID 15 (N): CB 36.680 36.680 38.180 -1.500 RESID 15 (N): H 8.334 8.334 8.424 -0.090 RESID 16 (K): N 121.348 121.348 121.579 -0.231 RESID 16 (K): HA 4.159 4.159 4.038 0.121 RESID 16 (K): CA 56.438 56.438 59.305 -2.867 RESID 16 (K): CB 30.170 30.170 32.050 -1.879 RESID 16 (K): H 8.610 8.610 8.147 0.463 RESID 17 (G): N 106.755 106.755 107.518 -0.763 RESID 17 (G): CA 44.775 44.775 47.165 -2.390 RESID 17 (G): H 8.620 8.620 8.675 -0.055 RESID 18 (A): N 122.574 122.574 124.855 -2.281 RESID 18 (A): HA 4.200 4.200 4.058 0.142 RESID 18 (A): CA 52.412 52.412 54.730 -2.318 RESID 18 (A): CB 16.212 16.212 18.431 -2.219 RESID 18 (A): H 8.099 8.099 7.474 0.625 RESID 19 (I): N 116.264 116.264 119.164 -2.900 RESID 19 (I): HA 3.898 3.898 3.521 0.377 RESID 19 (I): CA 61.770 61.770 65.523 -3.753 RESID 19 (I): CB 35.134 35.134 37.796 -2.662 RESID 19 (I): H 7.899 7.899 7.329 0.570 RESID 20 (I): N 119.344 119.344 119.567 -0.223 RESID 20 (I): HA 3.839 3.839 3.576 0.263 RESID 20 (I): CA 62.615 62.615 66.041 -3.426 RESID 20 (I): CB 34.972 34.972 37.430 -2.458 RESID 20 (I): H 8.210 8.210 8.021 0.189 RESID 21 (G): N 106.546 106.546 107.513 -0.967 RESID 21 (G): CA 45.299 45.299 46.994 -1.695 RESID 21 (G): H 8.531 8.531 8.255 0.277 RESID 22 (L): N 120.869 120.869 123.586 -2.717 RESID 22 (L): HA 4.122 4.122 4.123 -0.001 RESID 22 (L): CA 55.894 55.894 58.009 -2.115 RESID 22 (L): CB 39.708 39.708 41.523 -1.815 RESID 22 (L): H 8.310 8.310 8.418 -0.108 RESID 23 (M): N 117.191 117.191 118.509 -1.318 RESID 23 (M): HA 4.167 4.167 4.159 0.008 RESID 23 (M): CA 56.961 56.961 58.325 -1.364 RESID 23 (M): CB 30.421 30.421 31.803 -1.382 RESID 23 (M): H 8.263 8.263 8.147 0.116 RESID 24 (V): N 117.660 117.660 117.896 -0.236 RESID 24 (V): HA 3.601 3.601 3.686 -0.085 RESID 24 (V): CA 64.681 64.681 67.084 -2.403 RESID 24 (V): CB 28.867 28.867 30.592 -1.725 RESID 24 (V): H 8.682 8.682 8.716 -0.034 RESID 25 (G): N 106.038 106.038 107.566 -1.528 RESID 25 (G): CA 45.063 45.063 47.092 -2.029 RESID 25 (G): H 8.774 8.774 8.258 0.516 RESID 26 (G): N 108.191 108.191 110.354 -2.163 RESID 26 (G): CA 44.968 44.968 46.832 -1.864 RESID 26 (G): H 8.806 8.806 8.038 0.768 RESID 27 (V): N 120.729 120.729 122.646 -1.917 RESID 27 (V): HA 3.697 3.697 3.614 0.083 RESID 27 (V): CA 64.557 64.557 66.700 -2.143 RESID 27 (V): CB 28.836 28.836 31.565 -2.729 RESID 27 (V): H 8.280 8.280 8.112 0.168 RESID 28 (V): N 122.275 122.275 120.246 2.029 RESID 28 (V): HA 3.563 3.563 3.636 -0.073 RESID 28 (V): CA 65.280 65.280 66.844 -1.564 RESID 28 (V): CB 28.839 28.839 31.244 -2.405 RESID 28 (V): H 8.577 8.577 7.774 0.803 RESID 29 (I): N 118.627 118.627 119.392 -0.765 RESID 29 (I): HA 3.661 3.661 3.541 0.120 RESID 29 (I): CA 63.131 63.131 65.622 -2.491 RESID 29 (I): CB 34.769 34.769 37.312 -2.543 RESID 29 (I): H 8.527 8.527 8.157 0.370 RESID 30 (A): N 120.541 120.541 121.723 -1.182 RESID 30 (A): HA 3.973 3.973 3.891 0.082 RESID 30 (A): CA 53.382 53.382 55.495 -2.113 RESID 30 (A): CB 15.554 15.554 17.986 -2.432 RESID 30 (A): H 8.645 8.645 8.077 0.568 RESID 31 (T): N 113.932 113.932 116.074 -2.142 RESID 31 (T): HA 3.775 3.775 3.880 -0.105 RESID 31 (T): CA 66.027 66.027 67.327 -1.300 RESID 31 (T): CB 65.255 65.255 68.743 -3.487 RESID 31 (T): H 8.238 8.238 8.168 0.070 RESID 32 (V): N 120.206 120.206 121.902 -1.696 RESID 32 (V): HA 3.609 3.609 3.657 -0.048 RESID 32 (V): CA 64.669 64.669 66.884 -2.215 RESID 32 (V): CB 28.895 28.895 31.170 -2.275 RESID 32 (V): H 8.324 8.324 8.120 0.204 RESID 33 (I): N 121.976 121.976 119.878 2.098 RESID 33 (I): HA 3.657 3.657 3.867 -0.210 RESID 33 (I): CA 63.841 63.841 63.823 0.018 RESID 33 (I): CB 34.915 34.915 36.336 -1.421 RESID 33 (I): H 8.520 8.520 8.069 0.451 RESID 34 (V): N 119.099 119.099 120.637 -1.538 RESID 34 (V): HA 3.638 3.638 3.652 -0.014 RESID 34 (V): CA 65.678 65.678 67.062 -1.385 RESID 34 (V): CB 28.816 28.816 31.072 -2.256 RESID 34 (V): H 8.539 8.539 8.027 0.512 RESID 35 (I): N 117.727 117.727 119.601 -1.874 RESID 35 (I): HA 3.666 3.666 3.620 0.046 RESID 35 (I): CA 63.336 63.336 65.560 -2.224 RESID 35 (I): CB 35.060 35.060 37.601 -2.541 RESID 35 (I): H 8.690 8.690 8.374 0.316 RESID 36 (T): N 116.743 116.743 114.678 2.065 RESID 36 (T): HA 3.776 3.776 3.964 -0.188 RESID 36 (T): CA 66.196 66.196 65.719 0.477 RESID 36 (T): CB 65.191 65.191 68.838 -3.647 RESID 36 (T): H 8.267 8.267 8.145 0.122 RESID 37 (L): N 120.103 120.103 122.852 -2.749 RESID 37 (L): HA 4.122 4.122 4.010 0.112 RESID 37 (L): CA 56.069 56.069 57.906 -1.837 RESID 37 (L): CB 39.675 39.675 41.590 -1.915 RESID 37 (L): H 8.439 8.439 8.008 0.431 RESID 38 (V): N 117.700 117.700 119.222 -1.522 RESID 38 (V): HA 3.722 3.722 3.619 0.103 RESID 38 (V): CA 64.267 64.267 66.306 -2.039 RESID 38 (V): CB 28.942 28.942 31.258 -2.316 RESID 38 (V): H 8.470 8.470 8.354 0.116 RESID 39 (M): N 117.431 117.431 118.263 -0.832 RESID 39 (M): HA 4.351 4.351 4.391 -0.040 RESID 39 (M): CA 55.609 55.609 58.752 -3.143 RESID 39 (M): CB 29.560 29.560 32.428 -2.868 RESID 39 (M): H 8.513 8.513 8.226 0.287 RESID 40 (L): N 117.760 117.760 118.182 -0.422 RESID 40 (L): HA 4.329 4.329 4.119 0.210 RESID 40 (L): CA 54.309 54.309 57.089 -2.780 RESID 40 (L): CB 39.694 39.694 41.999 -2.305 RESID 40 (L): H 8.399 8.399 8.025 0.374 RESID 41 (K): N 117.042 117.042 117.041 0.001 RESID 41 (K): HA 4.343 4.343 4.282 0.061 RESID 41 (K): CA 54.375 54.375 57.256 -2.881 RESID 41 (K): CB 30.149 30.149 33.568 -3.419 RESID 41 (K): H 7.928 7.928 7.514 0.414 RESID 42 (K): N 119.285 119.285 121.407 -2.122 RESID 42 (K): HA 4.411 4.411 4.513 -0.102 RESID 42 (K): CA 53.997 53.997 54.626 -0.629 RESID 42 (K): CB 30.417 30.417 32.528 -2.111 RESID 42 (K): H 8.056 8.056 8.046 0.010 N HA C CA CB H RESID 3 (Q): 2.372 -0.297 ----- -1.319 -3.584 0.354 RESID 4 (K): 0.203 -0.009 ----- -0.962 -2.732 0.344 RESID 5 (L): -3.159 -0.155 ----- -2.757 -2.110 0.139 RESID 6 (V): -1.089 0.132 ----- -4.149 -1.327 -0.347 RESID 7 (F): 0.425 0.482 ----- -4.995 -2.055 -0.241 RESID 8 (F): 0.808 0.249 ----- -3.933 -1.234 0.495 RESID 9 (A): -1.580 0.043 ----- -3.541 -1.818 -0.354 RESID 10 (E): -1.385 0.212 ----- -3.650 -3.665 0.091 RESID 11 (D): -0.111 0.129 ----- -4.633 ----- 0.085 RESID 12 (V): 2.203 -0.183 ----- -1.999 -2.206 -0.237 RESID 13 (G): -2.592 ----- ----- -2.033 ----- 0.343 RESID 14 (S): -5.969 0.001 ----- -1.617 -2.497 -0.047 RESID 15 (N): 2.034 0.023 ----- -1.351 -1.500 -0.090 RESID 16 (K): -0.231 0.121 ----- -2.867 -1.879 0.463 RESID 17 (G): -0.763 ----- ----- -2.390 ----- -0.055 RESID 18 (A): -2.281 0.142 ----- -2.318 -2.219 0.625 RESID 19 (I): -2.900 0.377 ----- -3.753 -2.662 0.570 RESID 20 (I): -0.223 0.263 ----- -3.426 -2.458 0.189 RESID 21 (G): -0.967 ----- ----- -1.695 ----- 0.277 RESID 22 (L): -2.717 -0.001 ----- -2.115 -1.815 -0.108 RESID 23 (M): -1.318 0.008 ----- -1.364 -1.382 0.116 RESID 24 (V): -0.236 -0.085 ----- -2.403 -1.725 -0.034 RESID 25 (G): -1.528 ----- ----- -2.029 ----- 0.516 RESID 26 (G): -2.163 ----- ----- -1.864 ----- 0.768 RESID 27 (V): -1.917 0.083 ----- -2.143 -2.729 0.168 RESID 28 (V): 2.029 -0.073 ----- -1.564 -2.405 0.803 RESID 29 (I): -0.765 0.120 ----- -2.491 -2.543 0.370 RESID 30 (A): -1.182 0.082 ----- -2.113 -2.432 0.568 RESID 31 (T): -2.142 -0.105 ----- -1.300 -3.487 0.070 RESID 32 (V): -1.696 -0.048 ----- -2.215 -2.275 0.204 RESID 33 (I): 2.098 -0.210 ----- 0.018 -1.421 0.451 RESID 34 (V): -1.538 -0.014 ----- -1.385 -2.256 0.512 RESID 35 (I): -1.874 0.046 ----- -2.224 -2.541 0.316 RESID 36 (T): 2.065 -0.188 ----- 0.477 -3.647 0.122 RESID 37 (L): -2.749 0.112 ----- -1.837 -1.915 0.431 RESID 38 (V): -1.522 0.103 ----- -2.039 -2.316 0.116 RESID 39 (M): -0.832 -0.040 ----- -3.143 -2.868 0.287 RESID 40 (L): -0.422 0.210 ----- -2.780 -2.305 0.374 RESID 41 (K): 0.001 0.061 ----- -2.881 -3.419 0.414 RESID 42 (K): -2.122 -0.102 ----- -0.629 -2.111 0.010 DATA CS_STAT_INFO N RMS: 1.928 ppm Count: 41 Average Difference: 0.888 +/- 1.732 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 46 Average Difference: -0.046 +/- 0.159 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: 2.558 ppm Count: 41 Average Difference: 2.297 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 2.429 ppm Count: 34 Average Difference: 2.339 +/- 0.665 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 41 Average Difference: -0.233 +/- 0.286 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 115.695 0.360 RESID 2 (S): HA 4.722 4.722 4.614 0.108 RESID 2 (S): CA 56.168 56.168 57.632 -1.464 RESID 2 (S): H 8.902 8.902 7.902 1.000 RESID 3 (Q): N 123.740 123.740 119.531 4.209 RESID 3 (Q): HA 4.329 4.329 4.502 -0.173 RESID 3 (Q): CA 54.674 54.674 55.882 -1.208 RESID 3 (Q): CB 26.279 26.279 28.924 -2.645 RESID 3 (Q): H 8.817 8.817 8.694 0.123 RESID 4 (K): N 120.182 120.182 119.337 0.845 RESID 4 (K): HA 4.286 4.286 4.678 -0.392 RESID 4 (K): CA 55.656 55.656 57.002 -1.346 RESID 4 (K): CB 30.427 30.427 33.564 -3.137 RESID 4 (K): H 8.442 8.442 8.079 0.363 RESID 5 (L): N 119.225 119.225 121.496 -2.271 RESID 5 (L): HA 4.333 4.333 4.269 0.064 RESID 5 (L): CA 54.479 54.479 57.565 -3.086 RESID 5 (L): CB 39.457 39.457 42.274 -2.817 RESID 5 (L): H 8.181 8.181 8.297 -0.116 RESID 6 (V): N 118.118 118.118 120.240 -2.122 RESID 6 (V): HA 3.859 3.859 3.648 0.211 RESID 6 (V): CA 62.483 62.483 66.187 -3.704 RESID 6 (V): CB 29.618 29.618 30.545 -0.927 RESID 6 (V): H 7.749 7.749 8.150 -0.401 RESID 7 (F): N 119.494 119.494 118.959 0.535 RESID 7 (F): HA 4.511 4.511 4.162 0.349 RESID 7 (F): CA 57.016 57.016 61.710 -4.694 RESID 7 (F): CB 36.183 36.183 38.280 -2.097 RESID 7 (F): H 7.989 7.989 7.897 0.092 RESID 8 (F): N 118.388 118.388 120.086 -1.698 RESID 8 (F): HA 4.445 4.445 4.111 0.334 RESID 8 (F): CA 57.437 57.437 61.368 -3.931 RESID 8 (F): CB 36.634 36.634 38.977 -2.343 RESID 8 (F): H 8.031 8.031 7.818 0.213 RESID 9 (A): N 120.899 120.899 121.987 -1.088 RESID 9 (A): HA 4.066 4.066 3.952 0.114 RESID 9 (A): CA 52.027 52.027 55.173 -3.146 RESID 9 (A): CB 16.190 16.190 18.101 -1.911 RESID 9 (A): H 8.246 8.246 8.453 -0.207 RESID 10 (E): N 115.098 115.098 117.518 -2.420 RESID 10 (E): HA 4.239 4.239 4.054 0.185 RESID 10 (E): CA 55.032 55.032 58.288 -3.256 RESID 10 (E): CB 26.033 26.033 29.875 -3.842 RESID 10 (E): H 8.167 8.167 8.131 0.036 RESID 11 (D): N 118.059 118.059 118.537 -0.478 RESID 11 (D): HA 4.711 4.711 4.449 0.262 RESID 11 (D): CA 52.033 52.033 56.581 -4.548 RESID 11 (D): H 8.174 8.174 8.278 -0.104 RESID 12 (V): N 116.474 116.474 115.201 1.273 RESID 12 (V): HA 4.059 4.059 4.081 -0.022 RESID 12 (V): CA 61.057 61.057 61.961 -0.904 RESID 12 (V): CB 29.513 29.513 34.106 -4.593 RESID 12 (V): H 7.846 7.846 7.616 0.230 RESID 13 (G): N 107.383 107.383 109.292 -1.909 RESID 13 (G): CA 43.545 43.545 44.695 -1.150 RESID 13 (G): H 8.163 8.163 7.303 0.860 RESID 14 (S): N 113.723 113.723 120.169 -6.446 RESID 14 (S): HA 4.567 4.567 4.591 -0.024 RESID 14 (S): CA 56.065 56.065 57.809 -1.744 RESID 14 (S): CB 61.566 61.566 63.090 -1.524 RESID 14 (S): H 8.031 8.031 8.511 -0.480 RESID 15 (N): N 120.384 120.384 119.850 0.534 RESID 15 (N): HA 4.889 4.889 4.458 0.431 RESID 15 (N): CA 51.205 51.205 53.774 -2.569 RESID 15 (N): CB 36.680 36.680 37.816 -1.136 RESID 15 (N): H 8.334 8.334 8.693 -0.359 RESID 16 (K): N 121.348 121.348 121.335 0.013 RESID 16 (K): HA 4.159 4.159 4.294 -0.135 RESID 16 (K): CA 56.438 56.438 57.918 -1.480 RESID 16 (K): CB 30.170 30.170 32.662 -2.492 RESID 16 (K): H 8.610 8.610 8.297 0.313 RESID 17 (G): N 106.755 106.755 107.826 -1.071 RESID 17 (G): CA 44.775 44.775 46.885 -2.110 RESID 17 (G): H 8.620 8.620 8.445 0.175 RESID 18 (A): N 122.574 122.574 125.410 -2.836 RESID 18 (A): HA 4.200 4.200 4.112 0.088 RESID 18 (A): CA 52.412 52.412 54.912 -2.500 RESID 18 (A): CB 16.212 16.212 18.539 -2.327 RESID 18 (A): H 8.099 8.099 8.377 -0.278 RESID 19 (I): N 116.264 116.264 119.087 -2.823 RESID 19 (I): HA 3.898 3.898 3.664 0.234 RESID 19 (I): CA 61.770 61.770 63.677 -1.907 RESID 19 (I): CB 35.134 35.134 36.818 -1.684 RESID 19 (I): H 7.899 7.899 7.511 0.388 RESID 20 (I): N 119.344 119.344 119.756 -0.412 RESID 20 (I): HA 3.839 3.839 3.609 0.230 RESID 20 (I): CA 62.615 62.615 66.045 -3.430 RESID 20 (I): CB 34.972 34.972 37.420 -2.448 RESID 20 (I): H 8.210 8.210 7.461 0.749 RESID 21 (G): N 106.546 106.546 107.472 -0.926 RESID 21 (G): CA 45.299 45.299 46.986 -1.687 RESID 21 (G): H 8.531 8.531 8.266 0.265 RESID 22 (L): N 120.869 120.869 123.629 -2.760 RESID 22 (L): HA 4.122 4.122 4.124 -0.002 RESID 22 (L): CA 55.894 55.894 57.981 -2.087 RESID 22 (L): CB 39.708 39.708 41.514 -1.806 RESID 22 (L): H 8.310 8.310 8.397 -0.087 RESID 23 (M): N 117.191 117.191 118.515 -1.324 RESID 23 (M): HA 4.167 4.167 4.156 0.011 RESID 23 (M): CA 56.961 56.961 58.448 -1.487 RESID 23 (M): CB 30.421 30.421 31.852 -1.431 RESID 23 (M): H 8.263 8.263 8.160 0.103 RESID 24 (V): N 117.660 117.660 117.894 -0.234 RESID 24 (V): HA 3.601 3.601 3.697 -0.096 RESID 24 (V): CA 64.681 64.681 66.930 -2.249 RESID 24 (V): CB 28.867 28.867 30.520 -1.653 RESID 24 (V): H 8.682 8.682 8.689 -0.007 RESID 25 (G): N 106.038 106.038 107.582 -1.544 RESID 25 (G): CA 45.063 45.063 47.088 -2.025 RESID 25 (G): H 8.774 8.774 8.264 0.510 RESID 26 (G): N 108.191 108.191 110.173 -1.982 RESID 26 (G): CA 44.968 44.968 47.029 -2.062 RESID 26 (G): H 8.806 8.806 8.098 0.708 RESID 27 (V): N 120.729 120.729 122.660 -1.931 RESID 27 (V): HA 3.697 3.697 3.769 -0.072 RESID 27 (V): CA 64.557 64.557 65.052 -0.495 RESID 27 (V): CB 28.836 28.836 30.779 -1.943 RESID 27 (V): H 8.280 8.280 8.144 0.136 RESID 28 (V): N 122.275 122.275 120.490 1.785 RESID 28 (V): HA 3.563 3.563 3.670 -0.107 RESID 28 (V): CA 65.280 65.280 66.510 -1.230 RESID 28 (V): CB 28.839 28.839 31.015 -2.176 RESID 28 (V): H 8.577 8.577 7.830 0.747 RESID 29 (I): N 118.627 118.627 119.512 -0.885 RESID 29 (I): HA 3.661 3.661 3.635 0.026 RESID 29 (I): CA 63.131 63.131 64.113 -0.982 RESID 29 (I): CB 34.769 34.769 36.209 -1.440 RESID 29 (I): H 8.527 8.527 8.237 0.290 RESID 30 (A): N 120.541 120.541 122.070 -1.529 RESID 30 (A): HA 3.973 3.973 3.914 0.059 RESID 30 (A): CA 53.382 53.382 55.498 -2.116 RESID 30 (A): CB 15.554 15.554 18.158 -2.604 RESID 30 (A): H 8.645 8.645 8.127 0.518 RESID 31 (T): N 113.932 113.932 116.158 -2.226 RESID 31 (T): HA 3.775 3.775 3.883 -0.108 RESID 31 (T): CA 66.027 66.027 67.257 -1.230 RESID 31 (T): CB 65.255 65.255 68.726 -3.471 RESID 31 (T): H 8.238 8.238 8.190 0.048 RESID 32 (V): N 120.206 120.206 121.502 -1.296 RESID 32 (V): HA 3.609 3.609 3.673 -0.064 RESID 32 (V): CA 64.669 64.669 66.270 -1.601 RESID 32 (V): CB 28.895 28.895 30.908 -2.013 RESID 32 (V): H 8.324 8.324 8.075 0.249 RESID 33 (I): N 121.976 121.976 119.767 2.209 RESID 33 (I): HA 3.657 3.657 3.757 -0.100 RESID 33 (I): CA 63.841 63.841 65.152 -1.311 RESID 33 (I): CB 34.915 34.915 37.474 -2.559 RESID 33 (I): H 8.520 8.520 8.092 0.428 RESID 34 (V): N 119.099 119.099 120.667 -1.568 RESID 34 (V): HA 3.638 3.638 3.667 -0.029 RESID 34 (V): CA 65.678 65.678 66.733 -1.055 RESID 34 (V): CB 28.816 28.816 31.006 -2.190 RESID 34 (V): H 8.539 8.539 7.988 0.551 RESID 35 (I): N 117.727 117.727 119.709 -1.982 RESID 35 (I): HA 3.666 3.666 3.749 -0.083 RESID 35 (I): CA 63.336 63.336 64.397 -1.061 RESID 35 (I): CB 35.060 35.060 36.479 -1.419 RESID 35 (I): H 8.690 8.690 8.442 0.248 RESID 36 (T): N 116.743 116.743 114.643 2.100 RESID 36 (T): HA 3.776 3.776 3.969 -0.193 RESID 36 (T): CA 66.196 66.196 65.740 0.456 RESID 36 (T): CB 65.191 65.191 68.847 -3.656 RESID 36 (T): H 8.267 8.267 8.192 0.075 RESID 37 (L): N 120.103 120.103 122.965 -2.862 RESID 37 (L): HA 4.122 4.122 4.011 0.111 RESID 37 (L): CA 56.069 56.069 57.853 -1.784 RESID 37 (L): CB 39.675 39.675 41.623 -1.948 RESID 37 (L): H 8.439 8.439 7.996 0.443 RESID 38 (V): N 117.700 117.700 119.275 -1.575 RESID 38 (V): HA 3.722 3.722 3.573 0.149 RESID 38 (V): CA 64.267 64.267 67.262 -2.995 RESID 38 (V): CB 28.942 28.942 31.604 -2.662 RESID 38 (V): H 8.470 8.470 8.343 0.127 RESID 39 (M): N 117.431 117.431 117.953 -0.522 RESID 39 (M): HA 4.351 4.351 4.179 0.172 RESID 39 (M): CA 55.609 55.609 58.783 -3.174 RESID 39 (M): CB 29.560 29.560 32.532 -2.973 RESID 39 (M): H 8.513 8.513 8.125 0.388 RESID 40 (L): N 117.760 117.760 118.866 -1.106 RESID 40 (L): HA 4.329 4.329 4.161 0.168 RESID 40 (L): CA 54.309 54.309 57.077 -2.768 RESID 40 (L): CB 39.694 39.694 42.383 -2.689 RESID 40 (L): H 8.399 8.399 7.991 0.408 RESID 41 (K): N 117.042 117.042 119.087 -2.045 RESID 41 (K): HA 4.343 4.343 4.213 0.130 RESID 41 (K): CA 54.375 54.375 56.901 -2.526 RESID 41 (K): CB 30.149 30.149 33.492 -3.342 RESID 41 (K): H 7.928 7.928 7.503 0.425 RESID 42 (K): N 119.285 119.285 121.853 -2.568 RESID 42 (K): HA 4.411 4.411 4.181 0.230 RESID 42 (K): CA 53.997 53.997 57.235 -3.238 RESID 42 (K): CB 30.417 30.417 32.684 -2.267 RESID 42 (K): H 8.056 8.056 8.222 -0.166 N HA C CA CB H RESID 3 (Q): 4.209 -0.173 ----- -1.208 -2.645 0.123 RESID 4 (K): 0.845 -0.392 ----- -1.346 -3.137 0.363 RESID 5 (L): -2.271 0.064 ----- -3.086 -2.817 -0.116 RESID 6 (V): -2.122 0.211 ----- -3.704 -0.927 -0.401 RESID 7 (F): 0.535 0.349 ----- -4.694 -2.097 0.092 RESID 8 (F): -1.698 0.334 ----- -3.931 -2.343 0.213 RESID 9 (A): -1.088 0.114 ----- -3.146 -1.911 -0.207 RESID 10 (E): -2.420 0.185 ----- -3.256 -3.842 0.036 RESID 11 (D): -0.478 0.262 ----- -4.548 ----- -0.104 RESID 12 (V): 1.273 -0.022 ----- -0.904 -4.593 0.230 RESID 13 (G): -1.909 ----- ----- -1.150 ----- 0.860 RESID 14 (S): -6.446 -0.024 ----- -1.744 -1.524 -0.480 RESID 15 (N): 0.534 0.431 ----- -2.569 -1.136 -0.359 RESID 16 (K): 0.013 -0.135 ----- -1.480 -2.492 0.313 RESID 17 (G): -1.071 ----- ----- -2.110 ----- 0.175 RESID 18 (A): -2.836 0.088 ----- -2.500 -2.327 -0.278 RESID 19 (I): -2.823 0.234 ----- -1.907 -1.684 0.388 RESID 20 (I): -0.412 0.230 ----- -3.430 -2.448 0.749 RESID 21 (G): -0.926 ----- ----- -1.687 ----- 0.265 RESID 22 (L): -2.760 -0.002 ----- -2.087 -1.806 -0.087 RESID 23 (M): -1.324 0.011 ----- -1.487 -1.431 0.103 RESID 24 (V): -0.234 -0.096 ----- -2.249 -1.653 -0.007 RESID 25 (G): -1.544 ----- ----- -2.025 ----- 0.510 RESID 26 (G): -1.982 ----- ----- -2.062 ----- 0.708 RESID 27 (V): -1.931 -0.072 ----- -0.495 -1.943 0.136 RESID 28 (V): 1.785 -0.107 ----- -1.230 -2.176 0.747 RESID 29 (I): -0.885 0.026 ----- -0.982 -1.440 0.290 RESID 30 (A): -1.529 0.059 ----- -2.116 -2.604 0.518 RESID 31 (T): -2.226 -0.108 ----- -1.230 -3.471 0.048 RESID 32 (V): -1.296 -0.064 ----- -1.601 -2.013 0.249 RESID 33 (I): 2.209 -0.100 ----- -1.311 -2.559 0.428 RESID 34 (V): -1.568 -0.029 ----- -1.055 -2.190 0.551 RESID 35 (I): -1.982 -0.083 ----- -1.061 -1.419 0.248 RESID 36 (T): 2.100 -0.193 ----- 0.456 -3.656 0.075 RESID 37 (L): -2.862 0.111 ----- -1.784 -1.948 0.443 RESID 38 (V): -1.575 0.149 ----- -2.995 -2.662 0.127 RESID 39 (M): -0.522 0.172 ----- -3.174 -2.973 0.388 RESID 40 (L): -1.106 0.168 ----- -2.768 -2.689 0.408 RESID 41 (K): -2.045 0.130 ----- -2.526 -3.342 0.425 RESID 42 (K): -2.568 0.230 ----- -3.238 -2.267 -0.166 DATA CS_STAT_INFO N RMS: 2.066 ppm Count: 41 Average Difference: 1.038 +/- 1.808 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 46 Average Difference: -0.063 +/- 0.171 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: 2.381 ppm Count: 41 Average Difference: 2.119 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 2.489 ppm Count: 34 Average Difference: 2.358 +/- 0.808 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 41 Average Difference: -0.220 +/- 0.341 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 115.629 0.426 RESID 2 (S): HA 4.722 4.722 4.605 0.117 RESID 2 (S): CA 56.168 56.168 59.330 -3.162 RESID 2 (S): H 8.902 8.902 8.525 0.377 RESID 3 (Q): N 123.740 123.740 121.793 1.947 RESID 3 (Q): HA 4.329 4.329 4.388 -0.059 RESID 3 (Q): CA 54.674 54.674 56.056 -1.382 RESID 3 (Q): CB 26.279 26.279 29.143 -2.864 RESID 3 (Q): H 8.817 8.817 8.510 0.307 RESID 4 (K): N 120.182 120.182 119.814 0.368 RESID 4 (K): HA 4.286 4.286 4.519 -0.233 RESID 4 (K): CA 55.656 55.656 56.438 -0.782 RESID 4 (K): CB 30.427 30.427 33.434 -3.007 RESID 4 (K): H 8.442 8.442 8.001 0.441 RESID 5 (L): N 119.225 119.225 122.432 -3.207 RESID 5 (L): HA 4.333 4.333 4.463 -0.130 RESID 5 (L): CA 54.479 54.479 57.065 -2.586 RESID 5 (L): CB 39.457 39.457 41.565 -2.108 RESID 5 (L): H 8.181 8.181 8.017 0.164 RESID 6 (V): N 118.118 118.118 119.124 -1.006 RESID 6 (V): HA 3.859 3.859 3.584 0.275 RESID 6 (V): CA 62.483 62.483 66.155 -3.672 RESID 6 (V): CB 29.618 29.618 30.836 -1.218 RESID 6 (V): H 7.749 7.749 8.078 -0.329 RESID 7 (F): N 119.494 119.494 119.188 0.306 RESID 7 (F): HA 4.511 4.511 4.016 0.495 RESID 7 (F): CA 57.016 57.016 62.242 -5.226 RESID 7 (F): CB 36.183 36.183 38.307 -2.124 RESID 7 (F): H 7.989 7.989 7.850 0.139 RESID 8 (F): N 118.388 118.388 117.488 0.900 RESID 8 (F): HA 4.445 4.445 4.191 0.254 RESID 8 (F): CA 57.437 57.437 60.736 -3.299 RESID 8 (F): CB 36.634 36.634 37.695 -1.061 RESID 8 (F): H 8.031 8.031 7.493 0.538 RESID 9 (A): N 120.899 120.899 122.811 -1.912 RESID 9 (A): HA 4.066 4.066 3.996 0.070 RESID 9 (A): CA 52.027 52.027 55.233 -3.206 RESID 9 (A): CB 16.190 16.190 18.323 -2.134 RESID 9 (A): H 8.246 8.246 8.387 -0.141 RESID 10 (E): N 115.098 115.098 116.850 -1.752 RESID 10 (E): HA 4.239 4.239 4.153 0.086 RESID 10 (E): CA 55.032 55.032 58.418 -3.386 RESID 10 (E): CB 26.033 26.033 29.976 -3.943 RESID 10 (E): H 8.167 8.167 8.058 0.109 RESID 11 (D): N 118.059 118.059 121.207 -3.148 RESID 11 (D): HA 4.711 4.711 4.533 0.178 RESID 11 (D): CA 52.033 52.033 56.958 -4.925 RESID 11 (D): H 8.174 8.174 8.273 -0.099 RESID 12 (V): N 116.474 116.474 118.433 -1.959 RESID 12 (V): HA 4.059 4.059 4.341 -0.282 RESID 12 (V): CA 61.057 61.057 61.286 -0.229 RESID 12 (V): CB 29.513 29.513 31.691 -2.178 RESID 12 (V): H 7.846 7.846 7.795 0.051 RESID 13 (G): N 107.383 107.383 108.598 -1.215 RESID 13 (G): CA 43.545 43.545 44.048 -0.503 RESID 13 (G): H 8.163 8.163 7.494 0.669 RESID 14 (S): N 113.723 113.723 115.735 -2.012 RESID 14 (S): HA 4.567 4.567 4.292 0.275 RESID 14 (S): CA 56.065 56.065 60.475 -4.410 RESID 14 (S): CB 61.566 61.566 63.599 -2.033 RESID 14 (S): H 8.031 8.031 8.564 -0.533 RESID 15 (N): N 120.384 120.384 114.708 5.676 RESID 15 (N): HA 4.889 4.889 4.814 0.075 RESID 15 (N): CA 51.205 51.205 53.081 -1.875 RESID 15 (N): CB 36.680 36.680 38.519 -1.839 RESID 15 (N): H 8.334 8.334 8.114 0.220 RESID 16 (K): N 121.348 121.348 122.608 -1.260 RESID 16 (K): HA 4.159 4.159 4.310 -0.151 RESID 16 (K): CA 56.438 56.438 57.551 -1.113 RESID 16 (K): CB 30.170 30.170 32.221 -2.051 RESID 16 (K): H 8.610 8.610 7.900 0.710 RESID 17 (G): N 106.755 106.755 108.019 -1.264 RESID 17 (G): CA 44.775 44.775 47.190 -2.415 RESID 17 (G): H 8.620 8.620 8.678 -0.058 RESID 18 (A): N 122.574 122.574 124.516 -1.942 RESID 18 (A): HA 4.200 4.200 4.039 0.161 RESID 18 (A): CA 52.412 52.412 54.686 -2.274 RESID 18 (A): CB 16.212 16.212 18.399 -2.187 RESID 18 (A): H 8.099 8.099 8.222 -0.123 RESID 19 (I): N 116.264 116.264 119.513 -3.249 RESID 19 (I): HA 3.898 3.898 3.568 0.330 RESID 19 (I): CA 61.770 61.770 65.349 -3.579 RESID 19 (I): CB 35.134 35.134 37.805 -2.671 RESID 19 (I): H 7.899 7.899 7.459 0.440 RESID 20 (I): N 119.344 119.344 120.007 -0.663 RESID 20 (I): HA 3.839 3.839 3.578 0.261 RESID 20 (I): CA 62.615 62.615 66.030 -3.415 RESID 20 (I): CB 34.972 34.972 37.397 -2.425 RESID 20 (I): H 8.210 8.210 7.376 0.834 RESID 21 (G): N 106.546 106.546 107.533 -0.987 RESID 21 (G): CA 45.299 45.299 47.052 -1.753 RESID 21 (G): H 8.531 8.531 8.282 0.249 RESID 22 (L): N 120.869 120.869 123.632 -2.763 RESID 22 (L): HA 4.122 4.122 4.091 0.031 RESID 22 (L): CA 55.894 55.894 57.840 -1.946 RESID 22 (L): CB 39.708 39.708 41.436 -1.728 RESID 22 (L): H 8.310 8.310 8.405 -0.095 RESID 23 (M): N 117.191 117.191 118.542 -1.351 RESID 23 (M): HA 4.167 4.167 4.071 0.096 RESID 23 (M): CA 56.961 56.961 59.898 -2.937 RESID 23 (M): CB 30.421 30.421 32.771 -2.350 RESID 23 (M): H 8.263 8.263 8.097 0.166 RESID 24 (V): N 117.660 117.660 117.928 -0.268 RESID 24 (V): HA 3.601 3.601 3.649 -0.048 RESID 24 (V): CA 64.681 64.681 67.183 -2.502 RESID 24 (V): CB 28.867 28.867 30.785 -1.918 RESID 24 (V): H 8.682 8.682 8.712 -0.030 RESID 25 (G): N 106.038 106.038 107.515 -1.477 RESID 25 (G): CA 45.063 45.063 47.072 -2.009 RESID 25 (G): H 8.774 8.774 8.261 0.513 RESID 26 (G): N 108.191 108.191 110.345 -2.154 RESID 26 (G): CA 44.968 44.968 46.850 -1.882 RESID 26 (G): H 8.806 8.806 8.057 0.749 RESID 27 (V): N 120.729 120.729 122.620 -1.891 RESID 27 (V): HA 3.697 3.697 3.666 0.031 RESID 27 (V): CA 64.557 64.557 66.661 -2.104 RESID 27 (V): CB 28.836 28.836 31.598 -2.762 RESID 27 (V): H 8.280 8.280 8.082 0.198 RESID 28 (V): N 122.275 122.275 120.763 1.512 RESID 28 (V): HA 3.563 3.563 3.713 -0.150 RESID 28 (V): CA 65.280 65.280 66.868 -1.588 RESID 28 (V): CB 28.839 28.839 31.335 -2.496 RESID 28 (V): H 8.577 8.577 7.823 0.754 RESID 29 (I): N 118.627 118.627 119.648 -1.021 RESID 29 (I): HA 3.661 3.661 3.590 0.071 RESID 29 (I): CA 63.131 63.131 65.475 -2.344 RESID 29 (I): CB 34.769 34.769 37.359 -2.590 RESID 29 (I): H 8.527 8.527 8.348 0.179 RESID 30 (A): N 120.541 120.541 121.579 -1.038 RESID 30 (A): HA 3.973 3.973 3.932 0.041 RESID 30 (A): CA 53.382 53.382 55.695 -2.313 RESID 30 (A): CB 15.554 15.554 18.095 -2.541 RESID 30 (A): H 8.645 8.645 8.063 0.582 RESID 31 (T): N 113.932 113.932 113.395 0.537 RESID 31 (T): HA 3.775 3.775 3.888 -0.113 RESID 31 (T): CA 66.027 66.027 65.642 0.385 RESID 31 (T): CB 65.255 65.255 68.013 -2.758 RESID 31 (T): H 8.238 8.238 8.261 -0.023 RESID 32 (V): N 120.206 120.206 122.165 -1.959 RESID 32 (V): HA 3.609 3.609 3.552 0.057 RESID 32 (V): CA 64.669 64.669 66.686 -2.017 RESID 32 (V): CB 28.895 28.895 31.494 -2.599 RESID 32 (V): H 8.324 8.324 7.872 0.452 RESID 33 (I): N 121.976 121.976 119.714 2.262 RESID 33 (I): HA 3.657 3.657 3.883 -0.226 RESID 33 (I): CA 63.841 63.841 63.454 0.387 RESID 33 (I): CB 34.915 34.915 36.296 -1.381 RESID 33 (I): H 8.520 8.520 8.107 0.413 RESID 34 (V): N 119.099 119.099 121.008 -1.909 RESID 34 (V): HA 3.638 3.638 3.699 -0.061 RESID 34 (V): CA 65.678 65.678 66.745 -1.067 RESID 34 (V): CB 28.816 28.816 31.093 -2.277 RESID 34 (V): H 8.539 8.539 8.063 0.476 RESID 35 (I): N 117.727 117.727 119.738 -2.011 RESID 35 (I): HA 3.666 3.666 3.711 -0.045 RESID 35 (I): CA 63.336 63.336 64.186 -0.850 RESID 35 (I): CB 35.060 35.060 36.392 -1.332 RESID 35 (I): H 8.690 8.690 8.415 0.275 RESID 36 (T): N 116.743 116.743 115.363 1.380 RESID 36 (T): HA 3.776 3.776 3.958 -0.182 RESID 36 (T): CA 66.196 66.196 66.034 0.162 RESID 36 (T): CB 65.191 65.191 68.637 -3.446 RESID 36 (T): H 8.267 8.267 8.227 0.040 RESID 37 (L): N 120.103 120.103 122.377 -2.274 RESID 37 (L): HA 4.122 4.122 4.035 0.087 RESID 37 (L): CA 56.069 56.069 57.949 -1.880 RESID 37 (L): CB 39.675 39.675 41.515 -1.840 RESID 37 (L): H 8.439 8.439 8.008 0.431 RESID 38 (V): N 117.700 117.700 118.406 -0.706 RESID 38 (V): HA 3.722 3.722 3.555 0.167 RESID 38 (V): CA 64.267 64.267 66.519 -2.252 RESID 38 (V): CB 28.942 28.942 31.265 -2.323 RESID 38 (V): H 8.470 8.470 8.188 0.282 RESID 39 (M): N 117.431 117.431 117.216 0.215 RESID 39 (M): HA 4.351 4.351 4.175 0.176 RESID 39 (M): CA 55.609 55.609 58.671 -3.062 RESID 39 (M): CB 29.560 29.560 32.206 -2.646 RESID 39 (M): H 8.513 8.513 7.970 0.543 RESID 40 (L): N 117.760 117.760 121.645 -3.885 RESID 40 (L): HA 4.329 4.329 3.964 0.365 RESID 40 (L): CA 54.309 54.309 58.054 -3.745 RESID 40 (L): CB 39.694 39.694 41.117 -1.423 RESID 40 (L): H 8.399 8.399 8.313 0.086 RESID 41 (K): N 117.042 117.042 116.908 0.134 RESID 41 (K): HA 4.343 4.343 4.073 0.270 RESID 41 (K): CA 54.375 54.375 58.543 -4.168 RESID 41 (K): CB 30.149 30.149 32.263 -2.114 RESID 41 (K): H 7.928 7.928 7.528 0.400 RESID 42 (K): N 119.285 119.285 118.384 0.901 RESID 42 (K): HA 4.411 4.411 4.220 0.191 RESID 42 (K): CA 53.997 53.997 57.964 -3.967 RESID 42 (K): CB 30.417 30.417 32.928 -2.511 RESID 42 (K): H 8.056 8.056 7.448 0.608 N HA C CA CB H RESID 3 (Q): 1.947 -0.059 ----- -1.382 -2.864 0.307 RESID 4 (K): 0.368 -0.233 ----- -0.782 -3.007 0.441 RESID 5 (L): -3.207 -0.130 ----- -2.586 -2.108 0.164 RESID 6 (V): -1.006 0.275 ----- -3.672 -1.218 -0.329 RESID 7 (F): 0.306 0.495 ----- -5.226 -2.124 0.139 RESID 8 (F): 0.900 0.254 ----- -3.299 -1.061 0.538 RESID 9 (A): -1.912 0.070 ----- -3.206 -2.134 -0.141 RESID 10 (E): -1.752 0.086 ----- -3.386 -3.943 0.109 RESID 11 (D): -3.148 0.178 ----- -4.925 ----- -0.099 RESID 12 (V): -1.959 -0.282 ----- -0.229 -2.178 0.051 RESID 13 (G): -1.215 ----- ----- -0.503 ----- 0.669 RESID 14 (S): -2.012 0.275 ----- -4.410 -2.033 -0.533 RESID 15 (N): 5.676 0.075 ----- -1.875 -1.839 0.220 RESID 16 (K): -1.260 -0.151 ----- -1.113 -2.051 0.710 RESID 17 (G): -1.264 ----- ----- -2.415 ----- -0.058 RESID 18 (A): -1.942 0.161 ----- -2.274 -2.187 -0.123 RESID 19 (I): -3.249 0.330 ----- -3.579 -2.671 0.440 RESID 20 (I): -0.663 0.261 ----- -3.415 -2.425 0.834 RESID 21 (G): -0.987 ----- ----- -1.753 ----- 0.249 RESID 22 (L): -2.763 0.031 ----- -1.946 -1.728 -0.095 RESID 23 (M): -1.351 0.096 ----- -2.937 -2.350 0.166 RESID 24 (V): -0.268 -0.048 ----- -2.502 -1.918 -0.030 RESID 25 (G): -1.477 ----- ----- -2.009 ----- 0.513 RESID 26 (G): -2.154 ----- ----- -1.882 ----- 0.749 RESID 27 (V): -1.891 0.031 ----- -2.104 -2.762 0.198 RESID 28 (V): 1.512 -0.150 ----- -1.588 -2.496 0.754 RESID 29 (I): -1.021 0.071 ----- -2.344 -2.590 0.179 RESID 30 (A): -1.038 0.041 ----- -2.313 -2.541 0.582 RESID 31 (T): 0.537 -0.113 ----- 0.385 -2.758 -0.023 RESID 32 (V): -1.959 0.057 ----- -2.017 -2.599 0.452 RESID 33 (I): 2.262 -0.226 ----- 0.387 -1.381 0.413 RESID 34 (V): -1.909 -0.061 ----- -1.067 -2.277 0.476 RESID 35 (I): -2.011 -0.045 ----- -0.850 -1.332 0.275 RESID 36 (T): 1.380 -0.182 ----- 0.162 -3.446 0.040 RESID 37 (L): -2.274 0.087 ----- -1.880 -1.840 0.431 RESID 38 (V): -0.706 0.167 ----- -2.252 -2.323 0.282 RESID 39 (M): 0.215 0.176 ----- -3.062 -2.646 0.543 RESID 40 (L): -3.885 0.365 ----- -3.745 -1.423 0.086 RESID 41 (K): 0.134 0.270 ----- -4.168 -2.114 0.400 RESID 42 (K): 0.901 0.191 ----- -3.967 -2.511 0.608 DATA CS_STAT_INFO N RMS: 1.965 ppm Count: 41 Average Difference: 0.822 +/- 1.806 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 46 Average Difference: -0.044 +/- 0.182 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: 2.684 ppm Count: 41 Average Difference: 2.314 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 2.339 ppm Count: 34 Average Difference: 2.261 +/- 0.609 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 41 Average Difference: -0.267 +/- 0.311 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 115.803 0.252 RESID 2 (S): HA 4.722 4.722 4.388 0.334 RESID 2 (S): CA 56.168 56.168 58.370 -2.202 RESID 2 (S): H 8.902 8.902 8.218 0.684 RESID 3 (Q): N 123.740 123.740 120.845 2.895 RESID 3 (Q): HA 4.329 4.329 4.520 -0.191 RESID 3 (Q): CA 54.674 54.674 56.100 -1.426 RESID 3 (Q): CB 26.279 26.279 28.439 -2.160 RESID 3 (Q): H 8.817 8.817 8.564 0.253 RESID 4 (K): N 120.182 120.182 118.745 1.437 RESID 4 (K): HA 4.286 4.286 4.390 -0.104 RESID 4 (K): CA 55.656 55.656 56.104 -0.448 RESID 4 (K): CB 30.427 30.427 32.675 -2.248 RESID 4 (K): H 8.442 8.442 7.956 0.486 RESID 5 (L): N 119.225 119.225 122.169 -2.944 RESID 5 (L): HA 4.333 4.333 4.356 -0.023 RESID 5 (L): CA 54.479 54.479 57.091 -2.612 RESID 5 (L): CB 39.457 39.457 42.199 -2.742 RESID 5 (L): H 8.181 8.181 8.182 -0.001 RESID 6 (V): N 118.118 118.118 119.580 -1.462 RESID 6 (V): HA 3.859 3.859 3.690 0.169 RESID 6 (V): CA 62.483 62.483 66.707 -4.223 RESID 6 (V): CB 29.618 29.618 31.059 -1.441 RESID 6 (V): H 7.749 7.749 8.072 -0.323 RESID 7 (F): N 119.494 119.494 120.511 -1.017 RESID 7 (F): HA 4.511 4.511 4.051 0.460 RESID 7 (F): CA 57.016 57.016 61.944 -4.928 RESID 7 (F): CB 36.183 36.183 38.657 -2.474 RESID 7 (F): H 7.989 7.989 8.180 -0.191 RESID 8 (F): N 118.388 118.388 117.233 1.155 RESID 8 (F): HA 4.445 4.445 4.051 0.394 RESID 8 (F): CA 57.437 57.437 61.898 -4.461 RESID 8 (F): CB 36.634 36.634 38.372 -1.738 RESID 8 (F): H 8.031 8.031 7.890 0.141 RESID 9 (A): N 120.899 120.899 121.817 -0.918 RESID 9 (A): HA 4.066 4.066 3.952 0.114 RESID 9 (A): CA 52.027 52.027 55.546 -3.519 RESID 9 (A): CB 16.190 16.190 18.148 -1.958 RESID 9 (A): H 8.246 8.246 8.500 -0.254 RESID 10 (E): N 115.098 115.098 116.137 -1.039 RESID 10 (E): HA 4.239 4.239 4.121 0.118 RESID 10 (E): CA 55.032 55.032 58.389 -3.357 RESID 10 (E): CB 26.033 26.033 29.621 -3.588 RESID 10 (E): H 8.167 8.167 8.206 -0.039 RESID 11 (D): N 118.059 118.059 118.802 -0.743 RESID 11 (D): HA 4.711 4.711 4.353 0.358 RESID 11 (D): CA 52.033 52.033 55.971 -3.938 RESID 11 (D): H 8.174 8.174 7.797 0.377 RESID 12 (V): N 116.474 116.474 117.191 -0.717 RESID 12 (V): HA 4.059 4.059 4.176 -0.117 RESID 12 (V): CA 61.057 61.057 62.532 -1.475 RESID 12 (V): CB 29.513 29.513 33.015 -3.502 RESID 12 (V): H 7.846 7.846 7.919 -0.073 RESID 13 (G): N 107.383 107.383 109.071 -1.688 RESID 13 (G): CA 43.545 43.545 46.280 -2.735 RESID 13 (G): H 8.163 8.163 8.374 -0.211 RESID 14 (S): N 113.723 113.723 114.923 -1.200 RESID 14 (S): HA 4.567 4.567 4.427 0.140 RESID 14 (S): CA 56.065 56.065 58.395 -2.330 RESID 14 (S): CB 61.566 61.566 64.242 -2.676 RESID 14 (S): H 8.031 8.031 8.198 -0.167 RESID 15 (N): N 120.384 120.384 119.494 0.890 RESID 15 (N): HA 4.889 4.889 4.765 0.124 RESID 15 (N): CA 51.205 51.205 53.514 -2.309 RESID 15 (N): CB 36.680 36.680 40.019 -3.339 RESID 15 (N): H 8.334 8.334 8.292 0.042 RESID 16 (K): N 121.348 121.348 120.489 0.859 RESID 16 (K): HA 4.159 4.159 4.458 -0.299 RESID 16 (K): CA 56.438 56.438 56.726 -0.288 RESID 16 (K): CB 30.170 30.170 33.339 -3.169 RESID 16 (K): H 8.610 8.610 7.937 0.673 RESID 17 (G): N 106.755 106.755 108.550 -1.795 RESID 17 (G): CA 44.775 44.775 46.328 -1.553 RESID 17 (G): H 8.620 8.620 8.813 -0.193 RESID 18 (A): N 122.574 122.574 124.448 -1.874 RESID 18 (A): HA 4.200 4.200 4.010 0.190 RESID 18 (A): CA 52.412 52.412 54.794 -2.382 RESID 18 (A): CB 16.212 16.212 18.545 -2.333 RESID 18 (A): H 8.099 8.099 8.352 -0.253 RESID 19 (I): N 116.264 116.264 118.724 -2.460 RESID 19 (I): HA 3.898 3.898 3.704 0.194 RESID 19 (I): CA 61.770 61.770 65.236 -3.466 RESID 19 (I): CB 35.134 35.134 37.968 -2.834 RESID 19 (I): H 7.899 7.899 7.502 0.397 RESID 20 (I): N 119.344 119.344 120.038 -0.694 RESID 20 (I): HA 3.839 3.839 3.635 0.204 RESID 20 (I): CA 62.615 62.615 65.899 -3.284 RESID 20 (I): CB 34.972 34.972 37.442 -2.470 RESID 20 (I): H 8.210 8.210 7.517 0.693 RESID 21 (G): N 106.546 106.546 107.308 -0.762 RESID 21 (G): CA 45.299 45.299 47.087 -1.788 RESID 21 (G): H 8.531 8.531 8.254 0.277 RESID 22 (L): N 120.869 120.869 123.434 -2.565 RESID 22 (L): HA 4.122 4.122 4.100 0.022 RESID 22 (L): CA 55.894 55.894 57.674 -1.780 RESID 22 (L): CB 39.708 39.708 41.872 -2.164 RESID 22 (L): H 8.310 8.310 8.121 0.189 RESID 23 (M): N 117.191 117.191 118.269 -1.078 RESID 23 (M): HA 4.167 4.167 4.047 0.120 RESID 23 (M): CA 56.961 56.961 59.889 -2.928 RESID 23 (M): CB 30.421 30.421 32.536 -2.115 RESID 23 (M): H 8.263 8.263 8.070 0.193 RESID 24 (V): N 117.660 117.660 118.380 -0.720 RESID 24 (V): HA 3.601 3.601 3.674 -0.073 RESID 24 (V): CA 64.681 64.681 66.752 -2.071 RESID 24 (V): CB 28.867 28.867 30.661 -1.794 RESID 24 (V): H 8.682 8.682 8.668 0.014 RESID 25 (G): N 106.038 106.038 107.390 -1.352 RESID 25 (G): CA 45.063 45.063 47.113 -2.050 RESID 25 (G): H 8.774 8.774 8.173 0.601 RESID 26 (G): N 108.191 108.191 110.147 -1.956 RESID 26 (G): CA 44.968 44.968 47.009 -2.041 RESID 26 (G): H 8.806 8.806 8.101 0.705 RESID 27 (V): N 120.729 120.729 122.684 -1.955 RESID 27 (V): HA 3.697 3.697 3.772 -0.075 RESID 27 (V): CA 64.557 64.557 65.082 -0.525 RESID 27 (V): CB 28.836 28.836 30.782 -1.946 RESID 27 (V): H 8.280 8.280 8.150 0.130 RESID 28 (V): N 122.275 122.275 120.470 1.805 RESID 28 (V): HA 3.563 3.563 3.671 -0.108 RESID 28 (V): CA 65.280 65.280 66.472 -1.192 RESID 28 (V): CB 28.839 28.839 30.991 -2.152 RESID 28 (V): H 8.577 8.577 7.842 0.735 RESID 29 (I): N 118.627 118.627 119.484 -0.857 RESID 29 (I): HA 3.661 3.661 3.633 0.028 RESID 29 (I): CA 63.131 63.131 64.129 -0.998 RESID 29 (I): CB 34.769 34.769 36.205 -1.436 RESID 29 (I): H 8.527 8.527 8.134 0.393 RESID 30 (A): N 120.541 120.541 122.244 -1.703 RESID 30 (A): HA 3.973 3.973 3.920 0.053 RESID 30 (A): CA 53.382 53.382 55.624 -2.242 RESID 30 (A): CB 15.554 15.554 18.111 -2.557 RESID 30 (A): H 8.645 8.645 8.197 0.448 RESID 31 (T): N 113.932 113.932 115.786 -1.854 RESID 31 (T): HA 3.775 3.775 3.942 -0.167 RESID 31 (T): CA 66.027 66.027 66.350 -0.323 RESID 31 (T): CB 65.255 65.255 68.249 -2.994 RESID 31 (T): H 8.238 8.238 8.254 -0.016 RESID 32 (V): N 120.206 120.206 121.558 -1.352 RESID 32 (V): HA 3.609 3.609 3.670 -0.061 RESID 32 (V): CA 64.669 64.669 66.743 -2.074 RESID 32 (V): CB 28.895 28.895 31.078 -2.183 RESID 32 (V): H 8.324 8.324 8.111 0.213 RESID 33 (I): N 121.976 121.976 119.807 2.169 RESID 33 (I): HA 3.657 3.657 3.868 -0.211 RESID 33 (I): CA 63.841 63.841 63.597 0.243 RESID 33 (I): CB 34.915 34.915 36.403 -1.488 RESID 33 (I): H 8.520 8.520 8.104 0.416 RESID 34 (V): N 119.099 119.099 120.976 -1.877 RESID 34 (V): HA 3.638 3.638 3.698 -0.060 RESID 34 (V): CA 65.678 65.678 67.080 -1.402 RESID 34 (V): CB 28.816 28.816 31.303 -2.487 RESID 34 (V): H 8.539 8.539 8.062 0.477 RESID 35 (I): N 117.727 117.727 119.654 -1.927 RESID 35 (I): HA 3.666 3.666 3.724 -0.058 RESID 35 (I): CA 63.336 63.336 64.245 -0.909 RESID 35 (I): CB 35.060 35.060 36.380 -1.320 RESID 35 (I): H 8.690 8.690 8.384 0.306 RESID 36 (T): N 116.743 116.743 114.638 2.105 RESID 36 (T): HA 3.776 3.776 3.971 -0.195 RESID 36 (T): CA 66.196 66.196 65.732 0.464 RESID 36 (T): CB 65.191 65.191 68.846 -3.655 RESID 36 (T): H 8.267 8.267 8.182 0.085 RESID 37 (L): N 120.103 120.103 123.108 -3.005 RESID 37 (L): HA 4.122 4.122 4.020 0.102 RESID 37 (L): CA 56.069 56.069 57.752 -1.683 RESID 37 (L): CB 39.675 39.675 41.672 -1.997 RESID 37 (L): H 8.439 8.439 8.019 0.420 RESID 38 (V): N 117.700 117.700 118.833 -1.133 RESID 38 (V): HA 3.722 3.722 3.483 0.239 RESID 38 (V): CA 64.267 64.267 67.387 -3.120 RESID 38 (V): CB 28.942 28.942 31.848 -2.906 RESID 38 (V): H 8.470 8.470 8.308 0.162 RESID 39 (M): N 117.431 117.431 118.593 -1.162 RESID 39 (M): HA 4.351 4.351 4.147 0.204 RESID 39 (M): CA 55.609 55.609 58.775 -3.166 RESID 39 (M): CB 29.560 29.560 32.514 -2.954 RESID 39 (M): H 8.513 8.513 8.182 0.331 RESID 40 (L): N 117.760 117.760 120.020 -2.260 RESID 40 (L): HA 4.329 4.329 4.152 0.177 RESID 40 (L): CA 54.309 54.309 57.117 -2.808 RESID 40 (L): CB 39.694 39.694 42.367 -2.673 RESID 40 (L): H 8.399 8.399 8.211 0.188 RESID 41 (K): N 117.042 117.042 119.712 -2.670 RESID 41 (K): HA 4.343 4.343 4.192 0.151 RESID 41 (K): CA 54.375 54.375 56.684 -2.308 RESID 41 (K): CB 30.149 30.149 33.207 -3.058 RESID 41 (K): H 7.928 7.928 7.523 0.405 RESID 42 (K): N 119.285 119.285 121.053 -1.768 RESID 42 (K): HA 4.411 4.411 4.126 0.285 RESID 42 (K): CA 53.997 53.997 57.261 -3.264 RESID 42 (K): CB 30.417 30.417 32.880 -2.463 RESID 42 (K): H 8.056 8.056 7.940 0.116 N HA C CA CB H RESID 3 (Q): 2.895 -0.191 ----- -1.426 -2.160 0.253 RESID 4 (K): 1.437 -0.104 ----- -0.448 -2.248 0.486 RESID 5 (L): -2.944 -0.023 ----- -2.612 -2.742 -0.001 RESID 6 (V): -1.462 0.169 ----- -4.223 -1.441 -0.323 RESID 7 (F): -1.017 0.460 ----- -4.928 -2.474 -0.191 RESID 8 (F): 1.155 0.394 ----- -4.461 -1.738 0.141 RESID 9 (A): -0.918 0.114 ----- -3.519 -1.958 -0.254 RESID 10 (E): -1.039 0.118 ----- -3.357 -3.588 -0.039 RESID 11 (D): -0.743 0.358 ----- -3.938 ----- 0.377 RESID 12 (V): -0.717 -0.117 ----- -1.475 -3.502 -0.073 RESID 13 (G): -1.688 ----- ----- -2.735 ----- -0.211 RESID 14 (S): -1.200 0.140 ----- -2.330 -2.676 -0.167 RESID 15 (N): 0.890 0.124 ----- -2.309 -3.339 0.042 RESID 16 (K): 0.859 -0.299 ----- -0.288 -3.169 0.673 RESID 17 (G): -1.795 ----- ----- -1.553 ----- -0.193 RESID 18 (A): -1.874 0.190 ----- -2.382 -2.333 -0.253 RESID 19 (I): -2.460 0.194 ----- -3.466 -2.834 0.397 RESID 20 (I): -0.694 0.204 ----- -3.284 -2.470 0.693 RESID 21 (G): -0.762 ----- ----- -1.788 ----- 0.277 RESID 22 (L): -2.565 0.022 ----- -1.780 -2.164 0.189 RESID 23 (M): -1.078 0.120 ----- -2.928 -2.115 0.193 RESID 24 (V): -0.720 -0.073 ----- -2.071 -1.794 0.014 RESID 25 (G): -1.352 ----- ----- -2.050 ----- 0.601 RESID 26 (G): -1.956 ----- ----- -2.041 ----- 0.705 RESID 27 (V): -1.955 -0.075 ----- -0.525 -1.946 0.130 RESID 28 (V): 1.805 -0.108 ----- -1.192 -2.152 0.735 RESID 29 (I): -0.857 0.028 ----- -0.998 -1.436 0.393 RESID 30 (A): -1.703 0.053 ----- -2.242 -2.557 0.448 RESID 31 (T): -1.854 -0.167 ----- -0.323 -2.994 -0.016 RESID 32 (V): -1.352 -0.061 ----- -2.074 -2.183 0.213 RESID 33 (I): 2.169 -0.211 ----- 0.243 -1.488 0.416 RESID 34 (V): -1.877 -0.060 ----- -1.402 -2.487 0.477 RESID 35 (I): -1.927 -0.058 ----- -0.909 -1.320 0.306 RESID 36 (T): 2.105 -0.195 ----- 0.464 -3.655 0.085 RESID 37 (L): -3.005 0.102 ----- -1.683 -1.997 0.420 RESID 38 (V): -1.133 0.239 ----- -3.120 -2.906 0.162 RESID 39 (M): -1.162 0.204 ----- -3.166 -2.954 0.331 RESID 40 (L): -2.260 0.177 ----- -2.808 -2.673 0.188 RESID 41 (K): -2.670 0.151 ----- -2.308 -3.058 0.405 RESID 42 (K): -1.768 0.285 ----- -3.264 -2.463 0.116 DATA CS_STAT_INFO N RMS: 1.708 ppm Count: 41 Average Difference: 0.901 +/- 1.469 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 46 Average Difference: -0.063 +/- 0.183 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: 2.497 ppm Count: 41 Average Difference: 2.168 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 2.519 ppm Count: 34 Average Difference: 2.442 +/- 0.628 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 41 Average Difference: -0.215 +/- 0.296 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 117.419 -1.364 RESID 2 (S): HA 4.722 4.722 4.568 0.154 RESID 2 (S): CA 56.168 56.168 58.277 -2.109 RESID 2 (S): H 8.902 8.902 8.205 0.697 RESID 3 (Q): N 123.740 123.740 122.225 1.515 RESID 3 (Q): HA 4.329 4.329 4.459 -0.130 RESID 3 (Q): CA 54.674 54.674 55.614 -0.940 RESID 3 (Q): CB 26.279 26.279 28.374 -2.095 RESID 3 (Q): H 8.817 8.817 8.329 0.488 RESID 4 (K): N 120.182 120.182 118.309 1.873 RESID 4 (K): HA 4.286 4.286 4.351 -0.065 RESID 4 (K): CA 55.656 55.656 57.011 -1.355 RESID 4 (K): CB 30.427 30.427 33.055 -2.628 RESID 4 (K): H 8.442 8.442 7.855 0.587 RESID 5 (L): N 119.225 119.225 121.390 -2.165 RESID 5 (L): HA 4.333 4.333 4.360 -0.027 RESID 5 (L): CA 54.479 54.479 56.848 -2.369 RESID 5 (L): CB 39.457 39.457 42.334 -2.877 RESID 5 (L): H 8.181 8.181 7.996 0.185 RESID 6 (V): N 118.118 118.118 118.856 -0.738 RESID 6 (V): HA 3.859 3.859 3.612 0.247 RESID 6 (V): CA 62.483 62.483 66.964 -4.481 RESID 6 (V): CB 29.618 29.618 31.796 -2.178 RESID 6 (V): H 7.749 7.749 8.242 -0.493 RESID 7 (F): N 119.494 119.494 118.029 1.465 RESID 7 (F): HA 4.511 4.511 4.134 0.377 RESID 7 (F): CA 57.016 57.016 61.151 -4.135 RESID 7 (F): CB 36.183 36.183 38.617 -2.433 RESID 7 (F): H 7.989 7.989 8.001 -0.012 RESID 8 (F): N 118.388 118.388 119.803 -1.415 RESID 8 (F): HA 4.445 4.445 4.130 0.315 RESID 8 (F): CA 57.437 57.437 60.639 -3.202 RESID 8 (F): CB 36.634 36.634 38.722 -2.088 RESID 8 (F): H 8.031 8.031 7.887 0.144 RESID 9 (A): N 120.899 120.899 121.589 -0.690 RESID 9 (A): HA 4.066 4.066 3.911 0.155 RESID 9 (A): CA 52.027 52.027 55.386 -3.359 RESID 9 (A): CB 16.190 16.190 18.036 -1.846 RESID 9 (A): H 8.246 8.246 8.401 -0.155 RESID 10 (E): N 115.098 115.098 116.715 -1.617 RESID 10 (E): HA 4.239 4.239 4.111 0.128 RESID 10 (E): CA 55.032 55.032 58.237 -3.205 RESID 10 (E): CB 26.033 26.033 29.107 -3.074 RESID 10 (E): H 8.167 8.167 8.043 0.124 RESID 11 (D): N 118.059 118.059 119.477 -1.418 RESID 11 (D): HA 4.711 4.711 4.455 0.256 RESID 11 (D): CA 52.033 52.033 56.910 -4.877 RESID 11 (D): H 8.174 8.174 8.022 0.152 RESID 12 (V): N 116.474 116.474 114.301 2.173 RESID 12 (V): HA 4.059 4.059 3.766 0.293 RESID 12 (V): CA 61.057 61.057 63.567 -2.510 RESID 12 (V): CB 29.513 29.513 31.751 -2.238 RESID 12 (V): H 7.846 7.846 7.626 0.220 RESID 13 (G): N 107.383 107.383 108.533 -1.150 RESID 13 (G): CA 43.545 43.545 45.196 -1.651 RESID 13 (G): H 8.163 8.163 7.626 0.537 RESID 14 (S): N 113.723 113.723 116.110 -2.387 RESID 14 (S): HA 4.567 4.567 4.518 0.049 RESID 14 (S): CA 56.065 56.065 58.071 -2.006 RESID 14 (S): CB 61.566 61.566 64.242 -2.676 RESID 14 (S): H 8.031 8.031 7.690 0.341 RESID 15 (N): N 120.384 120.384 118.826 1.558 RESID 15 (N): HA 4.889 4.889 4.511 0.378 RESID 15 (N): CA 51.205 51.205 53.895 -2.690 RESID 15 (N): CB 36.680 36.680 37.569 -0.889 RESID 15 (N): H 8.334 8.334 7.890 0.444 RESID 16 (K): N 121.348 121.348 120.347 1.001 RESID 16 (K): HA 4.159 4.159 4.000 0.159 RESID 16 (K): CA 56.438 56.438 59.227 -2.789 RESID 16 (K): CB 30.170 30.170 32.356 -2.186 RESID 16 (K): H 8.610 8.610 8.298 0.312 RESID 17 (G): N 106.755 106.755 106.317 0.438 RESID 17 (G): CA 44.775 44.775 46.973 -2.198 RESID 17 (G): H 8.620 8.620 8.602 0.018 RESID 18 (A): N 122.574 122.574 124.370 -1.796 RESID 18 (A): HA 4.200 4.200 3.991 0.209 RESID 18 (A): CA 52.412 52.412 54.853 -2.441 RESID 18 (A): CB 16.212 16.212 18.213 -2.001 RESID 18 (A): H 8.099 8.099 8.135 -0.036 RESID 19 (I): N 116.264 116.264 119.445 -3.181 RESID 19 (I): HA 3.898 3.898 3.552 0.346 RESID 19 (I): CA 61.770 61.770 65.364 -3.594 RESID 19 (I): CB 35.134 35.134 37.813 -2.679 RESID 19 (I): H 7.899 7.899 7.453 0.446 RESID 20 (I): N 119.344 119.344 119.481 -0.137 RESID 20 (I): HA 3.839 3.839 3.600 0.239 RESID 20 (I): CA 62.615 62.615 66.074 -3.459 RESID 20 (I): CB 34.972 34.972 37.345 -2.373 RESID 20 (I): H 8.210 8.210 7.371 0.839 RESID 21 (G): N 106.546 106.546 107.572 -1.026 RESID 21 (G): CA 45.299 45.299 47.070 -1.771 RESID 21 (G): H 8.531 8.531 8.290 0.241 RESID 22 (L): N 120.869 120.869 123.565 -2.696 RESID 22 (L): HA 4.122 4.122 4.122 -0.000 RESID 22 (L): CA 55.894 55.894 58.007 -2.113 RESID 22 (L): CB 39.708 39.708 41.525 -1.817 RESID 22 (L): H 8.310 8.310 8.396 -0.086 RESID 23 (M): N 117.191 117.191 118.242 -1.051 RESID 23 (M): HA 4.167 4.167 4.140 0.027 RESID 23 (M): CA 56.961 56.961 58.621 -1.660 RESID 23 (M): CB 30.421 30.421 31.927 -1.506 RESID 23 (M): H 8.263 8.263 8.134 0.129 RESID 24 (V): N 117.660 117.660 118.354 -0.694 RESID 24 (V): HA 3.601 3.601 3.622 -0.021 RESID 24 (V): CA 64.681 64.681 66.756 -2.075 RESID 24 (V): CB 28.867 28.867 31.185 -2.318 RESID 24 (V): H 8.682 8.682 8.789 -0.107 RESID 25 (G): N 106.038 106.038 107.251 -1.213 RESID 25 (G): CA 45.063 45.063 47.052 -1.989 RESID 25 (G): H 8.774 8.774 8.158 0.616 RESID 26 (G): N 108.191 108.191 110.438 -2.247 RESID 26 (G): CA 44.968 44.968 46.825 -1.857 RESID 26 (G): H 8.806 8.806 8.069 0.737 RESID 27 (V): N 120.729 120.729 122.681 -1.952 RESID 27 (V): HA 3.697 3.697 3.635 0.062 RESID 27 (V): CA 64.557 64.557 67.218 -2.660 RESID 27 (V): CB 28.836 28.836 31.768 -2.932 RESID 27 (V): H 8.280 8.280 8.040 0.240 RESID 28 (V): N 122.275 122.275 119.851 2.424 RESID 28 (V): HA 3.563 3.563 3.606 -0.043 RESID 28 (V): CA 65.280 65.280 66.666 -1.386 RESID 28 (V): CB 28.839 28.839 31.056 -2.217 RESID 28 (V): H 8.577 8.577 7.700 0.877 RESID 29 (I): N 118.627 118.627 119.622 -0.995 RESID 29 (I): HA 3.661 3.661 3.570 0.091 RESID 29 (I): CA 63.131 63.131 65.523 -2.392 RESID 29 (I): CB 34.769 34.769 37.319 -2.550 RESID 29 (I): H 8.527 8.527 8.252 0.275 RESID 30 (A): N 120.541 120.541 121.739 -1.198 RESID 30 (A): HA 3.973 3.973 3.890 0.083 RESID 30 (A): CA 53.382 53.382 55.532 -2.150 RESID 30 (A): CB 15.554 15.554 17.955 -2.401 RESID 30 (A): H 8.645 8.645 8.099 0.546 RESID 31 (T): N 113.932 113.932 116.182 -2.250 RESID 31 (T): HA 3.775 3.775 3.879 -0.104 RESID 31 (T): CA 66.027 66.027 67.425 -1.398 RESID 31 (T): CB 65.255 65.255 68.731 -3.476 RESID 31 (T): H 8.238 8.238 8.199 0.039 RESID 32 (V): N 120.206 120.206 121.887 -1.681 RESID 32 (V): HA 3.609 3.609 3.646 -0.037 RESID 32 (V): CA 64.669 64.669 66.916 -2.247 RESID 32 (V): CB 28.895 28.895 31.151 -2.256 RESID 32 (V): H 8.324 8.324 8.127 0.197 RESID 33 (I): N 121.976 121.976 120.307 1.669 RESID 33 (I): HA 3.657 3.657 3.826 -0.169 RESID 33 (I): CA 63.841 63.841 63.846 -0.005 RESID 33 (I): CB 34.915 34.915 36.640 -1.725 RESID 33 (I): H 8.520 8.520 8.019 0.501 RESID 34 (V): N 119.099 119.099 120.386 -1.287 RESID 34 (V): HA 3.638 3.638 3.529 0.109 RESID 34 (V): CA 65.678 65.678 67.172 -1.494 RESID 34 (V): CB 28.816 28.816 31.558 -2.742 RESID 34 (V): H 8.539 8.539 8.385 0.154 RESID 35 (I): N 117.727 117.727 119.423 -1.696 RESID 35 (I): HA 3.666 3.666 3.588 0.078 RESID 35 (I): CA 63.336 63.336 65.603 -2.267 RESID 35 (I): CB 35.060 35.060 37.640 -2.580 RESID 35 (I): H 8.690 8.690 8.588 0.102 RESID 36 (T): N 116.743 116.743 115.135 1.608 RESID 36 (T): HA 3.776 3.776 3.931 -0.155 RESID 36 (T): CA 66.196 66.196 65.992 0.204 RESID 36 (T): CB 65.191 65.191 68.967 -3.776 RESID 36 (T): H 8.267 8.267 8.155 0.112 RESID 37 (L): N 120.103 120.103 122.764 -2.661 RESID 37 (L): HA 4.122 4.122 4.004 0.118 RESID 37 (L): CA 56.069 56.069 57.931 -1.862 RESID 37 (L): CB 39.675 39.675 41.565 -1.890 RESID 37 (L): H 8.439 8.439 8.328 0.111 RESID 38 (V): N 117.700 117.700 118.078 -0.378 RESID 38 (V): HA 3.722 3.722 3.644 0.078 RESID 38 (V): CA 64.267 64.267 66.500 -2.233 RESID 38 (V): CB 28.942 28.942 31.679 -2.737 RESID 38 (V): H 8.470 8.470 8.083 0.387 RESID 39 (M): N 117.431 117.431 118.594 -1.163 RESID 39 (M): HA 4.351 4.351 4.112 0.239 RESID 39 (M): CA 55.609 55.609 58.257 -2.647 RESID 39 (M): CB 29.560 29.560 31.898 -2.338 RESID 39 (M): H 8.513 8.513 8.275 0.238 RESID 40 (L): N 117.760 117.760 119.948 -2.188 RESID 40 (L): HA 4.329 4.329 4.017 0.312 RESID 40 (L): CA 54.309 54.309 57.392 -3.083 RESID 40 (L): CB 39.694 39.694 41.265 -1.571 RESID 40 (L): H 8.399 8.399 8.225 0.174 RESID 41 (K): N 117.042 117.042 118.396 -1.354 RESID 41 (K): HA 4.343 4.343 4.021 0.322 RESID 41 (K): CA 54.375 54.375 58.273 -3.897 RESID 41 (K): CB 30.149 30.149 32.738 -2.589 RESID 41 (K): H 7.928 7.928 7.679 0.249 RESID 42 (K): N 119.285 119.285 117.739 1.546 RESID 42 (K): HA 4.411 4.411 4.139 0.272 RESID 42 (K): CA 53.997 53.997 57.349 -3.352 RESID 42 (K): CB 30.417 30.417 33.188 -2.771 RESID 42 (K): H 8.056 8.056 7.900 0.156 N HA C CA CB H RESID 3 (Q): 1.515 -0.130 ----- -0.940 -2.095 0.488 RESID 4 (K): 1.873 -0.065 ----- -1.355 -2.628 0.587 RESID 5 (L): -2.165 -0.027 ----- -2.369 -2.877 0.185 RESID 6 (V): -0.738 0.247 ----- -4.481 -2.178 -0.493 RESID 7 (F): 1.465 0.377 ----- -4.135 -2.433 -0.012 RESID 8 (F): -1.415 0.315 ----- -3.202 -2.088 0.144 RESID 9 (A): -0.690 0.155 ----- -3.359 -1.846 -0.155 RESID 10 (E): -1.617 0.128 ----- -3.205 -3.074 0.124 RESID 11 (D): -1.418 0.256 ----- -4.877 ----- 0.152 RESID 12 (V): 2.173 0.293 ----- -2.510 -2.238 0.220 RESID 13 (G): -1.150 ----- ----- -1.651 ----- 0.537 RESID 14 (S): -2.387 0.049 ----- -2.006 -2.676 0.341 RESID 15 (N): 1.558 0.378 ----- -2.690 -0.889 0.444 RESID 16 (K): 1.001 0.159 ----- -2.789 -2.186 0.312 RESID 17 (G): 0.438 ----- ----- -2.198 ----- 0.018 RESID 18 (A): -1.796 0.209 ----- -2.441 -2.001 -0.036 RESID 19 (I): -3.181 0.346 ----- -3.594 -2.679 0.446 RESID 20 (I): -0.137 0.239 ----- -3.459 -2.373 0.839 RESID 21 (G): -1.026 ----- ----- -1.771 ----- 0.241 RESID 22 (L): -2.696 -0.000 ----- -2.113 -1.817 -0.086 RESID 23 (M): -1.051 0.027 ----- -1.660 -1.506 0.129 RESID 24 (V): -0.694 -0.021 ----- -2.075 -2.318 -0.107 RESID 25 (G): -1.213 ----- ----- -1.989 ----- 0.616 RESID 26 (G): -2.247 ----- ----- -1.857 ----- 0.737 RESID 27 (V): -1.952 0.062 ----- -2.660 -2.932 0.240 RESID 28 (V): 2.424 -0.043 ----- -1.386 -2.217 0.877 RESID 29 (I): -0.995 0.091 ----- -2.392 -2.550 0.275 RESID 30 (A): -1.198 0.083 ----- -2.150 -2.401 0.546 RESID 31 (T): -2.250 -0.104 ----- -1.398 -3.476 0.039 RESID 32 (V): -1.681 -0.037 ----- -2.247 -2.256 0.197 RESID 33 (I): 1.669 -0.169 ----- -0.005 -1.725 0.501 RESID 34 (V): -1.287 0.109 ----- -1.494 -2.742 0.154 RESID 35 (I): -1.696 0.078 ----- -2.267 -2.580 0.102 RESID 36 (T): 1.608 -0.155 ----- 0.204 -3.776 0.112 RESID 37 (L): -2.661 0.118 ----- -1.862 -1.890 0.111 RESID 38 (V): -0.378 0.078 ----- -2.233 -2.737 0.387 RESID 39 (M): -1.163 0.239 ----- -2.647 -2.338 0.238 RESID 40 (L): -2.188 0.312 ----- -3.083 -1.571 0.174 RESID 41 (K): -1.354 0.322 ----- -3.897 -2.589 0.249 RESID 42 (K): 1.546 0.272 ----- -3.352 -2.771 0.156 DATA CS_STAT_INFO N RMS: 1.673 ppm Count: 41 Average Difference: 0.696 +/- 1.541 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 46 Average Difference: -0.116 +/- 0.159 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: 2.597 ppm Count: 41 Average Difference: 2.383 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 2.430 ppm Count: 34 Average Difference: 2.366 +/- 0.559 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 41 Average Difference: -0.262 +/- 0.281 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 116.817 -0.762 RESID 2 (S): HA 4.722 4.722 4.490 0.232 RESID 2 (S): CA 56.168 56.168 58.080 -1.912 RESID 2 (S): H 8.902 8.902 8.181 0.721 RESID 3 (Q): N 123.740 123.740 123.823 -0.083 RESID 3 (Q): HA 4.329 4.329 4.521 -0.192 RESID 3 (Q): CA 54.674 54.674 55.913 -1.240 RESID 3 (Q): CB 26.279 26.279 29.646 -3.367 RESID 3 (Q): H 8.817 8.817 8.637 0.180 RESID 4 (K): N 120.182 120.182 120.684 -0.502 RESID 4 (K): HA 4.286 4.286 4.411 -0.125 RESID 4 (K): CA 55.656 55.656 56.842 -1.186 RESID 4 (K): CB 30.427 30.427 32.928 -2.501 RESID 4 (K): H 8.442 8.442 8.421 0.021 RESID 5 (L): N 119.225 119.225 121.195 -1.970 RESID 5 (L): HA 4.333 4.333 4.245 0.088 RESID 5 (L): CA 54.479 54.479 57.692 -3.213 RESID 5 (L): CB 39.457 39.457 41.354 -1.897 RESID 5 (L): H 8.181 8.181 8.253 -0.072 RESID 6 (V): N 118.118 118.118 118.526 -0.408 RESID 6 (V): HA 3.859 3.859 3.667 0.192 RESID 6 (V): CA 62.483 62.483 67.108 -4.625 RESID 6 (V): CB 29.618 29.618 31.539 -1.921 RESID 6 (V): H 7.749 7.749 7.846 -0.097 RESID 7 (F): N 119.494 119.494 119.877 -0.383 RESID 7 (F): HA 4.511 4.511 4.132 0.379 RESID 7 (F): CA 57.016 57.016 60.940 -3.924 RESID 7 (F): CB 36.183 36.183 38.788 -2.605 RESID 7 (F): H 7.989 7.989 8.025 -0.036 RESID 8 (F): N 118.388 118.388 120.134 -1.746 RESID 8 (F): HA 4.445 4.445 3.948 0.497 RESID 8 (F): CA 57.437 57.437 61.706 -4.269 RESID 8 (F): CB 36.634 36.634 39.080 -2.446 RESID 8 (F): H 8.031 8.031 7.810 0.221 RESID 9 (A): N 120.899 120.899 121.327 -0.428 RESID 9 (A): HA 4.066 4.066 4.043 0.023 RESID 9 (A): CA 52.027 52.027 54.858 -2.831 RESID 9 (A): CB 16.190 16.190 18.030 -1.840 RESID 9 (A): H 8.246 8.246 8.345 -0.099 RESID 10 (E): N 115.098 115.098 118.457 -3.359 RESID 10 (E): HA 4.239 4.239 4.133 0.106 RESID 10 (E): CA 55.032 55.032 57.600 -2.568 RESID 10 (E): CB 26.033 26.033 30.019 -3.986 RESID 10 (E): H 8.167 8.167 7.977 0.190 RESID 11 (D): N 118.059 118.059 118.587 -0.528 RESID 11 (D): HA 4.711 4.711 4.290 0.421 RESID 11 (D): CA 52.033 52.033 55.542 -3.510 RESID 11 (D): H 8.174 8.174 7.643 0.531 RESID 12 (V): N 116.474 116.474 116.600 -0.126 RESID 12 (V): HA 4.059 4.059 3.325 0.734 RESID 12 (V): CA 61.057 61.057 63.035 -1.978 RESID 12 (V): CB 29.513 29.513 29.506 0.007 RESID 12 (V): H 7.846 7.846 7.942 -0.096 RESID 13 (G): N 107.383 107.383 107.785 -0.402 RESID 13 (G): CA 43.545 43.545 44.528 -0.983 RESID 13 (G): H 8.163 8.163 7.405 0.758 RESID 14 (S): N 113.723 113.723 116.629 -2.906 RESID 14 (S): HA 4.567 4.567 4.548 0.019 RESID 14 (S): CA 56.065 56.065 58.949 -2.884 RESID 14 (S): CB 61.566 61.566 63.903 -2.337 RESID 14 (S): H 8.031 8.031 8.284 -0.253 RESID 15 (N): N 120.384 120.384 122.492 -2.108 RESID 15 (N): HA 4.889 4.889 4.958 -0.069 RESID 15 (N): CA 51.205 51.205 53.632 -2.427 RESID 15 (N): CB 36.680 36.680 39.323 -2.643 RESID 15 (N): H 8.334 8.334 8.358 -0.024 RESID 16 (K): N 121.348 121.348 118.964 2.384 RESID 16 (K): HA 4.159 4.159 4.521 -0.362 RESID 16 (K): CA 56.438 56.438 56.683 -0.245 RESID 16 (K): CB 30.170 30.170 33.697 -3.527 RESID 16 (K): H 8.610 8.610 8.028 0.582 RESID 17 (G): N 106.755 106.755 108.928 -2.173 RESID 17 (G): CA 44.775 44.775 46.894 -2.119 RESID 17 (G): H 8.620 8.620 8.345 0.275 RESID 18 (A): N 122.574 122.574 125.028 -2.454 RESID 18 (A): HA 4.200 4.200 4.003 0.197 RESID 18 (A): CA 52.412 52.412 54.928 -2.516 RESID 18 (A): CB 16.212 16.212 18.431 -2.219 RESID 18 (A): H 8.099 8.099 8.353 -0.254 RESID 19 (I): N 116.264 116.264 119.171 -2.907 RESID 19 (I): HA 3.898 3.898 3.644 0.254 RESID 19 (I): CA 61.770 61.770 65.143 -3.373 RESID 19 (I): CB 35.134 35.134 37.586 -2.452 RESID 19 (I): H 7.899 7.899 8.065 -0.166 RESID 20 (I): N 119.344 119.344 119.620 -0.276 RESID 20 (I): HA 3.839 3.839 3.615 0.224 RESID 20 (I): CA 62.615 62.615 65.974 -3.359 RESID 20 (I): CB 34.972 34.972 37.518 -2.546 RESID 20 (I): H 8.210 8.210 7.334 0.876 RESID 21 (G): N 106.546 106.546 107.682 -1.136 RESID 21 (G): CA 45.299 45.299 47.090 -1.791 RESID 21 (G): H 8.531 8.531 8.291 0.240 RESID 22 (L): N 120.869 120.869 123.530 -2.661 RESID 22 (L): HA 4.122 4.122 4.233 -0.111 RESID 22 (L): CA 55.894 55.894 58.081 -2.188 RESID 22 (L): CB 39.708 39.708 41.592 -1.884 RESID 22 (L): H 8.310 8.310 8.509 -0.199 RESID 23 (M): N 117.191 117.191 118.700 -1.509 RESID 23 (M): HA 4.167 4.167 4.208 -0.041 RESID 23 (M): CA 56.961 56.961 58.286 -1.325 RESID 23 (M): CB 30.421 30.421 31.862 -1.441 RESID 23 (M): H 8.263 8.263 8.184 0.079 RESID 24 (V): N 117.660 117.660 117.900 -0.240 RESID 24 (V): HA 3.601 3.601 3.710 -0.109 RESID 24 (V): CA 64.681 64.681 67.036 -2.355 RESID 24 (V): CB 28.867 28.867 30.567 -1.700 RESID 24 (V): H 8.682 8.682 8.835 -0.153 RESID 25 (G): N 106.038 106.038 107.622 -1.584 RESID 25 (G): CA 45.063 45.063 47.134 -2.071 RESID 25 (G): H 8.774 8.774 8.316 0.458 RESID 26 (G): N 108.191 108.191 110.398 -2.207 RESID 26 (G): CA 44.968 44.968 46.866 -1.898 RESID 26 (G): H 8.806 8.806 8.094 0.712 RESID 27 (V): N 120.729 120.729 122.740 -2.011 RESID 27 (V): HA 3.697 3.697 3.605 0.092 RESID 27 (V): CA 64.557 64.557 66.869 -2.312 RESID 27 (V): CB 28.836 28.836 31.665 -2.829 RESID 27 (V): H 8.280 8.280 8.102 0.178 RESID 28 (V): N 122.275 122.275 120.187 2.088 RESID 28 (V): HA 3.563 3.563 3.543 0.020 RESID 28 (V): CA 65.280 65.280 66.901 -1.621 RESID 28 (V): CB 28.839 28.839 31.656 -2.817 RESID 28 (V): H 8.577 8.577 7.718 0.859 RESID 29 (I): N 118.627 118.627 119.248 -0.621 RESID 29 (I): HA 3.661 3.661 3.545 0.116 RESID 29 (I): CA 63.131 63.131 65.350 -2.219 RESID 29 (I): CB 34.769 34.769 37.418 -2.649 RESID 29 (I): H 8.527 8.527 8.211 0.316 RESID 30 (A): N 120.541 120.541 121.872 -1.331 RESID 30 (A): HA 3.973 3.973 3.890 0.083 RESID 30 (A): CA 53.382 53.382 55.608 -2.226 RESID 30 (A): CB 15.554 15.554 17.953 -2.399 RESID 30 (A): H 8.645 8.645 8.106 0.539 RESID 31 (T): N 113.932 113.932 115.987 -2.055 RESID 31 (T): HA 3.775 3.775 3.909 -0.134 RESID 31 (T): CA 66.027 66.027 66.701 -0.674 RESID 31 (T): CB 65.255 65.255 68.255 -3.000 RESID 31 (T): H 8.238 8.238 8.237 0.001 RESID 32 (V): N 120.206 120.206 121.326 -1.120 RESID 32 (V): HA 3.609 3.609 3.534 0.075 RESID 32 (V): CA 64.669 64.669 66.884 -2.215 RESID 32 (V): CB 28.895 28.895 31.504 -2.609 RESID 32 (V): H 8.324 8.324 7.963 0.361 RESID 33 (I): N 121.976 121.976 120.262 1.714 RESID 33 (I): HA 3.657 3.657 3.712 -0.055 RESID 33 (I): CA 63.841 63.841 65.472 -1.631 RESID 33 (I): CB 34.915 34.915 37.676 -2.761 RESID 33 (I): H 8.520 8.520 8.037 0.483 RESID 34 (V): N 119.099 119.099 120.534 -1.435 RESID 34 (V): HA 3.638 3.638 3.531 0.107 RESID 34 (V): CA 65.678 65.678 67.029 -1.351 RESID 34 (V): CB 28.816 28.816 31.556 -2.740 RESID 34 (V): H 8.539 8.539 8.124 0.415 RESID 35 (I): N 117.727 117.727 119.268 -1.541 RESID 35 (I): HA 3.666 3.666 3.694 -0.028 RESID 35 (I): CA 63.336 63.336 64.287 -0.951 RESID 35 (I): CB 35.060 35.060 36.461 -1.401 RESID 35 (I): H 8.690 8.690 8.329 0.361 RESID 36 (T): N 116.743 116.743 115.138 1.605 RESID 36 (T): HA 3.776 3.776 3.950 -0.174 RESID 36 (T): CA 66.196 66.196 66.048 0.148 RESID 36 (T): CB 65.191 65.191 68.965 -3.774 RESID 36 (T): H 8.267 8.267 8.205 0.062 RESID 37 (L): N 120.103 120.103 122.793 -2.690 RESID 37 (L): HA 4.122 4.122 3.976 0.146 RESID 37 (L): CA 56.069 56.069 57.944 -1.875 RESID 37 (L): CB 39.675 39.675 41.584 -1.909 RESID 37 (L): H 8.439 8.439 8.298 0.141 RESID 38 (V): N 117.700 117.700 118.800 -1.100 RESID 38 (V): HA 3.722 3.722 3.693 0.029 RESID 38 (V): CA 64.267 64.267 65.854 -1.587 RESID 38 (V): CB 28.942 28.942 31.514 -2.572 RESID 38 (V): H 8.470 8.470 8.092 0.378 RESID 39 (M): N 117.431 117.431 119.295 -1.864 RESID 39 (M): HA 4.351 4.351 4.178 0.173 RESID 39 (M): CA 55.609 55.609 58.242 -2.632 RESID 39 (M): CB 29.560 29.560 31.960 -2.400 RESID 39 (M): H 8.513 8.513 8.312 0.201 RESID 40 (L): N 117.760 117.760 120.865 -3.105 RESID 40 (L): HA 4.329 4.329 4.011 0.318 RESID 40 (L): CA 54.309 54.309 57.746 -3.437 RESID 40 (L): CB 39.694 39.694 40.870 -1.175 RESID 40 (L): H 8.399 8.399 8.542 -0.143 RESID 41 (K): N 117.042 117.042 119.192 -2.150 RESID 41 (K): HA 4.343 4.343 4.082 0.261 RESID 41 (K): CA 54.375 54.375 57.823 -3.448 RESID 41 (K): CB 30.149 30.149 32.836 -2.687 RESID 41 (K): H 7.928 7.928 7.741 0.187 RESID 42 (K): N 119.285 119.285 119.070 0.215 RESID 42 (K): HA 4.411 4.411 4.188 0.223 RESID 42 (K): CA 53.997 53.997 56.326 -2.329 RESID 42 (K): CB 30.417 30.417 32.927 -2.510 RESID 42 (K): H 8.056 8.056 7.758 0.298 N HA C CA CB H RESID 3 (Q): -0.083 -0.192 ----- -1.240 -3.367 0.180 RESID 4 (K): -0.502 -0.125 ----- -1.186 -2.501 0.021 RESID 5 (L): -1.970 0.088 ----- -3.213 -1.897 -0.072 RESID 6 (V): -0.408 0.192 ----- -4.625 -1.921 -0.097 RESID 7 (F): -0.383 0.379 ----- -3.924 -2.605 -0.036 RESID 8 (F): -1.746 0.497 ----- -4.269 -2.446 0.221 RESID 9 (A): -0.428 0.023 ----- -2.831 -1.840 -0.099 RESID 10 (E): -3.359 0.106 ----- -2.568 -3.986 0.190 RESID 11 (D): -0.528 0.421 ----- -3.510 ----- 0.531 RESID 12 (V): -0.126 0.734 ----- -1.978 0.007 -0.096 RESID 13 (G): -0.402 ----- ----- -0.983 ----- 0.758 RESID 14 (S): -2.906 0.019 ----- -2.884 -2.337 -0.253 RESID 15 (N): -2.108 -0.069 ----- -2.427 -2.643 -0.024 RESID 16 (K): 2.384 -0.362 ----- -0.245 -3.527 0.582 RESID 17 (G): -2.173 ----- ----- -2.119 ----- 0.275 RESID 18 (A): -2.454 0.197 ----- -2.516 -2.219 -0.254 RESID 19 (I): -2.907 0.254 ----- -3.373 -2.452 -0.166 RESID 20 (I): -0.276 0.224 ----- -3.359 -2.546 0.876 RESID 21 (G): -1.136 ----- ----- -1.791 ----- 0.240 RESID 22 (L): -2.661 -0.111 ----- -2.188 -1.884 -0.199 RESID 23 (M): -1.509 -0.041 ----- -1.325 -1.441 0.079 RESID 24 (V): -0.240 -0.109 ----- -2.355 -1.700 -0.153 RESID 25 (G): -1.584 ----- ----- -2.071 ----- 0.458 RESID 26 (G): -2.207 ----- ----- -1.898 ----- 0.712 RESID 27 (V): -2.011 0.092 ----- -2.312 -2.829 0.178 RESID 28 (V): 2.088 0.020 ----- -1.621 -2.817 0.859 RESID 29 (I): -0.621 0.116 ----- -2.219 -2.649 0.316 RESID 30 (A): -1.331 0.083 ----- -2.226 -2.399 0.539 RESID 31 (T): -2.055 -0.134 ----- -0.674 -3.000 0.001 RESID 32 (V): -1.120 0.075 ----- -2.215 -2.609 0.361 RESID 33 (I): 1.714 -0.055 ----- -1.631 -2.761 0.483 RESID 34 (V): -1.435 0.107 ----- -1.351 -2.740 0.415 RESID 35 (I): -1.541 -0.028 ----- -0.951 -1.401 0.361 RESID 36 (T): 1.605 -0.174 ----- 0.148 -3.774 0.062 RESID 37 (L): -2.690 0.146 ----- -1.875 -1.909 0.141 RESID 38 (V): -1.100 0.029 ----- -1.587 -2.572 0.378 RESID 39 (M): -1.864 0.173 ----- -2.632 -2.400 0.201 RESID 40 (L): -3.105 0.318 ----- -3.437 -1.175 -0.143 RESID 41 (K): -2.150 0.261 ----- -3.448 -2.687 0.187 RESID 42 (K): 0.215 0.223 ----- -2.329 -2.510 0.298 DATA CS_STAT_INFO N RMS: 1.768 ppm Count: 41 Average Difference: 1.119 +/- 1.386 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 46 Average Difference: -0.071 +/- 0.206 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: 2.446 ppm Count: 41 Average Difference: 2.223 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 2.512 ppm Count: 34 Average Difference: 2.398 +/- 0.758 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 41 Average Difference: -0.220 +/- 0.312 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 115.622 0.433 RESID 2 (S): HA 4.722 4.722 4.324 0.398 RESID 2 (S): CA 56.168 56.168 59.688 -3.520 RESID 2 (S): H 8.902 8.902 8.710 0.192 RESID 3 (Q): N 123.740 123.740 119.966 3.774 RESID 3 (Q): HA 4.329 4.329 4.456 -0.127 RESID 3 (Q): CA 54.674 54.674 55.911 -1.237 RESID 3 (Q): CB 26.279 26.279 29.529 -3.251 RESID 3 (Q): H 8.817 8.817 8.197 0.620 RESID 4 (K): N 120.182 120.182 118.205 1.977 RESID 4 (K): HA 4.286 4.286 4.341 -0.055 RESID 4 (K): CA 55.656 55.656 57.250 -1.594 RESID 4 (K): CB 30.427 30.427 32.371 -1.944 RESID 4 (K): H 8.442 8.442 8.198 0.244 RESID 5 (L): N 119.225 119.225 121.723 -2.498 RESID 5 (L): HA 4.333 4.333 4.410 -0.077 RESID 5 (L): CA 54.479 54.479 56.562 -2.083 RESID 5 (L): CB 39.457 39.457 41.911 -2.454 RESID 5 (L): H 8.181 8.181 7.974 0.207 RESID 6 (V): N 118.118 118.118 118.004 0.114 RESID 6 (V): HA 3.859 3.859 3.626 0.233 RESID 6 (V): CA 62.483 62.483 66.157 -3.675 RESID 6 (V): CB 29.618 29.618 31.523 -1.905 RESID 6 (V): H 7.749 7.749 8.227 -0.478 RESID 7 (F): N 119.494 119.494 118.164 1.330 RESID 7 (F): HA 4.511 4.511 4.167 0.344 RESID 7 (F): CA 57.016 57.016 61.957 -4.941 RESID 7 (F): CB 36.183 36.183 38.681 -2.498 RESID 7 (F): H 7.989 7.989 8.067 -0.078 RESID 8 (F): N 118.388 118.388 119.618 -1.230 RESID 8 (F): HA 4.445 4.445 4.156 0.289 RESID 8 (F): CA 57.437 57.437 61.272 -3.835 RESID 8 (F): CB 36.634 36.634 38.999 -2.365 RESID 8 (F): H 8.031 8.031 8.037 -0.006 RESID 9 (A): N 120.899 120.899 121.665 -0.766 RESID 9 (A): HA 4.066 4.066 4.060 0.006 RESID 9 (A): CA 52.027 52.027 54.984 -2.958 RESID 9 (A): CB 16.190 16.190 18.139 -1.949 RESID 9 (A): H 8.246 8.246 8.357 -0.111 RESID 10 (E): N 115.098 115.098 117.362 -2.264 RESID 10 (E): HA 4.239 4.239 4.181 0.058 RESID 10 (E): CA 55.032 55.032 58.053 -3.021 RESID 10 (E): CB 26.033 26.033 29.857 -3.824 RESID 10 (E): H 8.167 8.167 7.927 0.240 RESID 11 (D): N 118.059 118.059 118.639 -0.580 RESID 11 (D): HA 4.711 4.711 4.443 0.268 RESID 11 (D): CA 52.033 52.033 55.754 -3.721 RESID 11 (D): H 8.174 8.174 8.120 0.054 RESID 12 (V): N 116.474 116.474 115.410 1.064 RESID 12 (V): HA 4.059 4.059 3.507 0.552 RESID 12 (V): CA 61.057 61.057 63.103 -2.046 RESID 12 (V): CB 29.513 29.513 28.740 0.773 RESID 12 (V): H 7.846 7.846 8.226 -0.380 RESID 13 (G): N 107.383 107.383 108.844 -1.461 RESID 13 (G): CA 43.545 43.545 45.140 -1.595 RESID 13 (G): H 8.163 8.163 7.680 0.483 RESID 14 (S): N 113.723 113.723 115.478 -1.755 RESID 14 (S): HA 4.567 4.567 4.410 0.157 RESID 14 (S): CA 56.065 56.065 57.093 -1.028 RESID 14 (S): CB 61.566 61.566 64.082 -2.516 RESID 14 (S): H 8.031 8.031 7.786 0.245 RESID 15 (N): N 120.384 120.384 119.952 0.432 RESID 15 (N): HA 4.889 4.889 4.587 0.302 RESID 15 (N): CA 51.205 51.205 53.345 -2.140 RESID 15 (N): CB 36.680 36.680 38.132 -1.452 RESID 15 (N): H 8.334 8.334 8.414 -0.080 RESID 16 (K): N 121.348 121.348 120.858 0.490 RESID 16 (K): HA 4.159 4.159 4.200 -0.041 RESID 16 (K): CA 56.438 56.438 58.196 -1.758 RESID 16 (K): CB 30.170 30.170 32.547 -2.377 RESID 16 (K): H 8.610 8.610 8.413 0.197 RESID 17 (G): N 106.755 106.755 106.735 0.020 RESID 17 (G): CA 44.775 44.775 46.881 -2.106 RESID 17 (G): H 8.620 8.620 8.864 -0.244 RESID 18 (A): N 122.574 122.574 124.598 -2.024 RESID 18 (A): HA 4.200 4.200 4.057 0.143 RESID 18 (A): CA 52.412 52.412 55.037 -2.625 RESID 18 (A): CB 16.212 16.212 18.373 -2.161 RESID 18 (A): H 8.099 8.099 7.684 0.415 RESID 19 (I): N 116.264 116.264 119.193 -2.929 RESID 19 (I): HA 3.898 3.898 3.669 0.229 RESID 19 (I): CA 61.770 61.770 63.796 -2.026 RESID 19 (I): CB 35.134 35.134 36.812 -1.678 RESID 19 (I): H 7.899 7.899 7.538 0.361 RESID 20 (I): N 119.344 119.344 119.708 -0.364 RESID 20 (I): HA 3.839 3.839 3.641 0.198 RESID 20 (I): CA 62.615 62.615 65.999 -3.384 RESID 20 (I): CB 34.972 34.972 37.276 -2.304 RESID 20 (I): H 8.210 8.210 7.503 0.707 RESID 21 (G): N 106.546 106.546 107.504 -0.958 RESID 21 (G): CA 45.299 45.299 47.026 -1.727 RESID 21 (G): H 8.531 8.531 8.280 0.251 RESID 22 (L): N 120.869 120.869 123.631 -2.762 RESID 22 (L): HA 4.122 4.122 4.131 -0.009 RESID 22 (L): CA 55.894 55.894 57.958 -2.064 RESID 22 (L): CB 39.708 39.708 41.493 -1.785 RESID 22 (L): H 8.310 8.310 8.382 -0.072 RESID 23 (M): N 117.191 117.191 118.606 -1.415 RESID 23 (M): HA 4.167 4.167 4.149 0.018 RESID 23 (M): CA 56.961 56.961 58.736 -1.775 RESID 23 (M): CB 30.421 30.421 32.156 -1.735 RESID 23 (M): H 8.263 8.263 8.137 0.126 RESID 24 (V): N 117.660 117.660 117.816 -0.156 RESID 24 (V): HA 3.601 3.601 3.669 -0.068 RESID 24 (V): CA 64.681 64.681 67.215 -2.534 RESID 24 (V): CB 28.867 28.867 30.831 -1.964 RESID 24 (V): H 8.682 8.682 8.743 -0.061 RESID 25 (G): N 106.038 106.038 107.483 -1.445 RESID 25 (G): CA 45.063 45.063 47.082 -2.019 RESID 25 (G): H 8.774 8.774 8.245 0.529 RESID 26 (G): N 108.191 108.191 110.351 -2.160 RESID 26 (G): CA 44.968 44.968 46.812 -1.844 RESID 26 (G): H 8.806 8.806 8.039 0.767 RESID 27 (V): N 120.729 120.729 122.668 -1.939 RESID 27 (V): HA 3.697 3.697 3.616 0.081 RESID 27 (V): CA 64.557 64.557 66.718 -2.161 RESID 27 (V): CB 28.836 28.836 31.573 -2.737 RESID 27 (V): H 8.280 8.280 8.111 0.169 RESID 28 (V): N 122.275 122.275 120.370 1.905 RESID 28 (V): HA 3.563 3.563 3.648 -0.085 RESID 28 (V): CA 65.280 65.280 66.733 -1.453 RESID 28 (V): CB 28.839 28.839 31.137 -2.298 RESID 28 (V): H 8.577 8.577 7.839 0.738 RESID 29 (I): N 118.627 118.627 119.398 -0.771 RESID 29 (I): HA 3.661 3.661 3.631 0.030 RESID 29 (I): CA 63.131 63.131 64.051 -0.920 RESID 29 (I): CB 34.769 34.769 36.227 -1.458 RESID 29 (I): H 8.527 8.527 8.134 0.393 RESID 30 (A): N 120.541 120.541 122.237 -1.696 RESID 30 (A): HA 3.973 3.973 3.913 0.060 RESID 30 (A): CA 53.382 53.382 55.639 -2.257 RESID 30 (A): CB 15.554 15.554 18.087 -2.533 RESID 30 (A): H 8.645 8.645 8.200 0.445 RESID 31 (T): N 113.932 113.932 115.875 -1.943 RESID 31 (T): HA 3.775 3.775 3.934 -0.159 RESID 31 (T): CA 66.027 66.027 66.399 -0.372 RESID 31 (T): CB 65.255 65.255 68.240 -2.985 RESID 31 (T): H 8.238 8.238 8.249 -0.011 RESID 32 (V): N 120.206 120.206 121.526 -1.320 RESID 32 (V): HA 3.609 3.609 3.643 -0.034 RESID 32 (V): CA 64.669 64.669 66.926 -2.257 RESID 32 (V): CB 28.895 28.895 31.176 -2.281 RESID 32 (V): H 8.324 8.324 8.097 0.227 RESID 33 (I): N 121.976 121.976 120.138 1.838 RESID 33 (I): HA 3.657 3.657 3.854 -0.197 RESID 33 (I): CA 63.841 63.841 63.710 0.131 RESID 33 (I): CB 34.915 34.915 36.438 -1.523 RESID 33 (I): H 8.520 8.520 8.091 0.429 RESID 34 (V): N 119.099 119.099 120.959 -1.860 RESID 34 (V): HA 3.638 3.638 3.680 -0.042 RESID 34 (V): CA 65.678 65.678 66.685 -1.007 RESID 34 (V): CB 28.816 28.816 30.951 -2.135 RESID 34 (V): H 8.539 8.539 8.257 0.282 RESID 35 (I): N 117.727 117.727 119.488 -1.761 RESID 35 (I): HA 3.666 3.666 3.702 -0.036 RESID 35 (I): CA 63.336 63.336 64.608 -1.272 RESID 35 (I): CB 35.060 35.060 36.301 -1.241 RESID 35 (I): H 8.690 8.690 8.581 0.109 RESID 36 (T): N 116.743 116.743 115.751 0.992 RESID 36 (T): HA 3.776 3.776 3.999 -0.223 RESID 36 (T): CA 66.196 66.196 65.879 0.317 RESID 36 (T): CB 65.191 65.191 68.645 -3.454 RESID 36 (T): H 8.267 8.267 8.262 0.005 RESID 37 (L): N 120.103 120.103 123.052 -2.949 RESID 37 (L): HA 4.122 4.122 4.007 0.115 RESID 37 (L): CA 56.069 56.069 57.896 -1.827 RESID 37 (L): CB 39.675 39.675 41.665 -1.990 RESID 37 (L): H 8.439 8.439 8.267 0.172 RESID 38 (V): N 117.700 117.700 118.441 -0.741 RESID 38 (V): HA 3.722 3.722 3.566 0.156 RESID 38 (V): CA 64.267 64.267 66.853 -2.586 RESID 38 (V): CB 28.942 28.942 31.983 -3.042 RESID 38 (V): H 8.470 8.470 7.995 0.475 RESID 39 (M): N 117.431 117.431 118.404 -0.973 RESID 39 (M): HA 4.351 4.351 4.076 0.275 RESID 39 (M): CA 55.609 55.609 58.278 -2.669 RESID 39 (M): CB 29.560 29.560 32.200 -2.639 RESID 39 (M): H 8.513 8.513 8.212 0.301 RESID 40 (L): N 117.760 117.760 119.712 -1.952 RESID 40 (L): HA 4.329 4.329 4.026 0.303 RESID 40 (L): CA 54.309 54.309 57.804 -3.495 RESID 40 (L): CB 39.694 39.694 41.263 -1.569 RESID 40 (L): H 8.399 8.399 8.356 0.043 RESID 41 (K): N 117.042 117.042 116.918 0.124 RESID 41 (K): HA 4.343 4.343 4.099 0.244 RESID 41 (K): CA 54.375 54.375 58.409 -4.034 RESID 41 (K): CB 30.149 30.149 32.770 -2.621 RESID 41 (K): H 7.928 7.928 7.803 0.125 RESID 42 (K): N 119.285 119.285 115.784 3.501 RESID 42 (K): HA 4.411 4.411 4.263 0.148 RESID 42 (K): CA 53.997 53.997 56.390 -2.393 RESID 42 (K): CB 30.417 30.417 33.989 -3.572 RESID 42 (K): H 8.056 8.056 7.676 0.380 N HA C CA CB H RESID 3 (Q): 3.774 -0.127 ----- -1.237 -3.251 0.620 RESID 4 (K): 1.977 -0.055 ----- -1.594 -1.944 0.244 RESID 5 (L): -2.498 -0.077 ----- -2.083 -2.454 0.207 RESID 6 (V): 0.114 0.233 ----- -3.675 -1.905 -0.478 RESID 7 (F): 1.330 0.344 ----- -4.941 -2.498 -0.078 RESID 8 (F): -1.230 0.289 ----- -3.835 -2.365 -0.006 RESID 9 (A): -0.766 0.006 ----- -2.958 -1.949 -0.111 RESID 10 (E): -2.264 0.058 ----- -3.021 -3.824 0.240 RESID 11 (D): -0.580 0.268 ----- -3.721 ----- 0.054 RESID 12 (V): 1.064 0.552 ----- -2.046 0.773 -0.380 RESID 13 (G): -1.461 ----- ----- -1.595 ----- 0.483 RESID 14 (S): -1.755 0.157 ----- -1.028 -2.516 0.245 RESID 15 (N): 0.432 0.302 ----- -2.140 -1.452 -0.080 RESID 16 (K): 0.490 -0.041 ----- -1.758 -2.377 0.197 RESID 17 (G): 0.020 ----- ----- -2.106 ----- -0.244 RESID 18 (A): -2.024 0.143 ----- -2.625 -2.161 0.415 RESID 19 (I): -2.929 0.229 ----- -2.026 -1.678 0.361 RESID 20 (I): -0.364 0.198 ----- -3.384 -2.304 0.707 RESID 21 (G): -0.958 ----- ----- -1.727 ----- 0.251 RESID 22 (L): -2.762 -0.009 ----- -2.064 -1.785 -0.072 RESID 23 (M): -1.415 0.018 ----- -1.775 -1.735 0.126 RESID 24 (V): -0.156 -0.068 ----- -2.534 -1.964 -0.061 RESID 25 (G): -1.445 ----- ----- -2.019 ----- 0.529 RESID 26 (G): -2.160 ----- ----- -1.844 ----- 0.767 RESID 27 (V): -1.939 0.081 ----- -2.161 -2.737 0.169 RESID 28 (V): 1.905 -0.085 ----- -1.453 -2.298 0.738 RESID 29 (I): -0.771 0.030 ----- -0.920 -1.458 0.393 RESID 30 (A): -1.696 0.060 ----- -2.257 -2.533 0.445 RESID 31 (T): -1.943 -0.159 ----- -0.372 -2.985 -0.011 RESID 32 (V): -1.320 -0.034 ----- -2.257 -2.281 0.227 RESID 33 (I): 1.838 -0.197 ----- 0.131 -1.523 0.429 RESID 34 (V): -1.860 -0.042 ----- -1.007 -2.135 0.282 RESID 35 (I): -1.761 -0.036 ----- -1.272 -1.241 0.109 RESID 36 (T): 0.992 -0.223 ----- 0.317 -3.454 0.005 RESID 37 (L): -2.949 0.115 ----- -1.827 -1.990 0.172 RESID 38 (V): -0.741 0.156 ----- -2.586 -3.042 0.475 RESID 39 (M): -0.973 0.275 ----- -2.669 -2.639 0.301 RESID 40 (L): -1.952 0.303 ----- -3.495 -1.569 0.043 RESID 41 (K): 0.124 0.244 ----- -4.034 -2.621 0.125 RESID 42 (K): 3.501 0.148 ----- -2.393 -3.572 0.380 DATA CS_STAT_INFO N RMS: 1.742 ppm Count: 41 Average Difference: 0.602 +/- 1.655 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 46 Average Difference: -0.096 +/- 0.180 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: 2.439 ppm Count: 41 Average Difference: 2.183 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 2.363 ppm Count: 34 Average Difference: 2.220 +/- 0.822 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 41 Average Difference: -0.205 +/- 0.281 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 113.369 2.686 RESID 2 (S): HA 4.722 4.722 4.465 0.257 RESID 2 (S): CA 56.168 56.168 59.327 -3.159 RESID 2 (S): H 8.902 8.902 8.478 0.424 RESID 3 (Q): N 123.740 123.740 118.988 4.752 RESID 3 (Q): HA 4.329 4.329 4.659 -0.330 RESID 3 (Q): CA 54.674 54.674 55.655 -0.981 RESID 3 (Q): CB 26.279 26.279 29.327 -3.048 RESID 3 (Q): H 8.817 8.817 8.255 0.562 RESID 4 (K): N 120.182 120.182 119.698 0.484 RESID 4 (K): HA 4.286 4.286 4.517 -0.231 RESID 4 (K): CA 55.656 55.656 56.486 -0.830 RESID 4 (K): CB 30.427 30.427 32.848 -2.421 RESID 4 (K): H 8.442 8.442 8.042 0.400 RESID 5 (L): N 119.225 119.225 121.745 -2.520 RESID 5 (L): HA 4.333 4.333 4.150 0.183 RESID 5 (L): CA 54.479 54.479 57.590 -3.111 RESID 5 (L): CB 39.457 39.457 42.057 -2.600 RESID 5 (L): H 8.181 8.181 8.186 -0.005 RESID 6 (V): N 118.118 118.118 117.934 0.184 RESID 6 (V): HA 3.859 3.859 3.674 0.185 RESID 6 (V): CA 62.483 62.483 66.735 -4.252 RESID 6 (V): CB 29.618 29.618 31.285 -1.667 RESID 6 (V): H 7.749 7.749 7.858 -0.109 RESID 7 (F): N 119.494 119.494 121.832 -2.338 RESID 7 (F): HA 4.511 4.511 4.105 0.406 RESID 7 (F): CA 57.016 57.016 62.140 -5.124 RESID 7 (F): CB 36.183 36.183 39.093 -2.910 RESID 7 (F): H 7.989 7.989 7.702 0.287 RESID 8 (F): N 118.388 118.388 118.047 0.341 RESID 8 (F): HA 4.445 4.445 4.189 0.256 RESID 8 (F): CA 57.437 57.437 62.487 -5.050 RESID 8 (F): CB 36.634 36.634 38.420 -1.786 RESID 8 (F): H 8.031 8.031 8.084 -0.053 RESID 9 (A): N 120.899 120.899 122.148 -1.249 RESID 9 (A): HA 4.066 4.066 4.020 0.046 RESID 9 (A): CA 52.027 52.027 55.439 -3.412 RESID 9 (A): CB 16.190 16.190 18.191 -2.001 RESID 9 (A): H 8.246 8.246 8.570 -0.324 RESID 10 (E): N 115.098 115.098 116.028 -0.930 RESID 10 (E): HA 4.239 4.239 4.132 0.107 RESID 10 (E): CA 55.032 55.032 58.394 -3.362 RESID 10 (E): CB 26.033 26.033 29.366 -3.333 RESID 10 (E): H 8.167 8.167 8.050 0.117 RESID 11 (D): N 118.059 118.059 119.414 -1.355 RESID 11 (D): HA 4.711 4.711 4.474 0.237 RESID 11 (D): CA 52.033 52.033 56.283 -4.250 RESID 11 (D): H 8.174 8.174 8.214 -0.040 RESID 12 (V): N 116.474 116.474 115.555 0.919 RESID 12 (V): HA 4.059 4.059 4.455 -0.396 RESID 12 (V): CA 61.057 61.057 61.065 -0.008 RESID 12 (V): CB 29.513 29.513 31.869 -2.356 RESID 12 (V): H 7.846 7.846 7.962 -0.116 RESID 13 (G): N 107.383 107.383 110.886 -3.503 RESID 13 (G): CA 43.545 43.545 45.055 -1.510 RESID 13 (G): H 8.163 8.163 7.814 0.349 RESID 14 (S): N 113.723 113.723 117.467 -3.744 RESID 14 (S): HA 4.567 4.567 4.262 0.305 RESID 14 (S): CA 56.065 56.065 60.550 -4.486 RESID 14 (S): CB 61.566 61.566 63.412 -1.846 RESID 14 (S): H 8.031 8.031 8.705 -0.674 RESID 15 (N): N 120.384 120.384 116.104 4.280 RESID 15 (N): HA 4.889 4.889 4.887 0.002 RESID 15 (N): CA 51.205 51.205 52.666 -1.461 RESID 15 (N): CB 36.680 36.680 38.618 -1.938 RESID 15 (N): H 8.334 8.334 8.165 0.169 RESID 16 (K): N 121.348 121.348 122.682 -1.334 RESID 16 (K): HA 4.159 4.159 4.327 -0.168 RESID 16 (K): CA 56.438 56.438 57.995 -1.557 RESID 16 (K): CB 30.170 30.170 32.412 -2.242 RESID 16 (K): H 8.610 8.610 7.854 0.756 RESID 17 (G): N 106.755 106.755 107.716 -0.961 RESID 17 (G): CA 44.775 44.775 47.184 -2.409 RESID 17 (G): H 8.620 8.620 8.321 0.299 RESID 18 (A): N 122.574 122.574 123.288 -0.714 RESID 18 (A): HA 4.200 4.200 3.945 0.255 RESID 18 (A): CA 52.412 52.412 55.052 -2.640 RESID 18 (A): CB 16.212 16.212 18.460 -2.248 RESID 18 (A): H 8.099 8.099 8.217 -0.118 RESID 19 (I): N 116.264 116.264 119.116 -2.852 RESID 19 (I): HA 3.898 3.898 3.669 0.229 RESID 19 (I): CA 61.770 61.770 63.698 -1.928 RESID 19 (I): CB 35.134 35.134 36.853 -1.719 RESID 19 (I): H 7.899 7.899 7.460 0.439 RESID 20 (I): N 119.344 119.344 119.744 -0.400 RESID 20 (I): HA 3.839 3.839 3.617 0.222 RESID 20 (I): CA 62.615 62.615 66.061 -3.446 RESID 20 (I): CB 34.972 34.972 37.437 -2.465 RESID 20 (I): H 8.210 8.210 7.472 0.738 RESID 21 (G): N 106.546 106.546 107.353 -0.807 RESID 21 (G): CA 45.299 45.299 46.949 -1.650 RESID 21 (G): H 8.531 8.531 8.160 0.371 RESID 22 (L): N 120.869 120.869 123.019 -2.150 RESID 22 (L): HA 4.122 4.122 3.981 0.141 RESID 22 (L): CA 55.894 55.894 57.935 -2.041 RESID 22 (L): CB 39.708 39.708 42.145 -2.437 RESID 22 (L): H 8.310 8.310 8.369 -0.059 RESID 23 (M): N 117.191 117.191 118.258 -1.067 RESID 23 (M): HA 4.167 4.167 4.132 0.035 RESID 23 (M): CA 56.961 56.961 58.789 -1.828 RESID 23 (M): CB 30.421 30.421 32.015 -1.594 RESID 23 (M): H 8.263 8.263 8.115 0.148 RESID 24 (V): N 117.660 117.660 118.042 -0.382 RESID 24 (V): HA 3.601 3.601 3.715 -0.114 RESID 24 (V): CA 64.681 64.681 65.907 -1.226 RESID 24 (V): CB 28.867 28.867 30.382 -1.515 RESID 24 (V): H 8.682 8.682 8.650 0.032 RESID 25 (G): N 106.038 106.038 107.492 -1.454 RESID 25 (G): CA 45.063 45.063 47.117 -2.054 RESID 25 (G): H 8.774 8.774 8.222 0.552 RESID 26 (G): N 108.191 108.191 110.454 -2.263 RESID 26 (G): CA 44.968 44.968 46.824 -1.855 RESID 26 (G): H 8.806 8.806 8.068 0.738 RESID 27 (V): N 120.729 120.729 122.684 -1.955 RESID 27 (V): HA 3.697 3.697 3.636 0.061 RESID 27 (V): CA 64.557 64.557 67.219 -2.662 RESID 27 (V): CB 28.836 28.836 31.775 -2.939 RESID 27 (V): H 8.280 8.280 8.039 0.241 RESID 28 (V): N 122.275 122.275 120.117 2.158 RESID 28 (V): HA 3.563 3.563 3.618 -0.055 RESID 28 (V): CA 65.280 65.280 66.632 -1.352 RESID 28 (V): CB 28.839 28.839 30.979 -2.140 RESID 28 (V): H 8.577 8.577 7.754 0.823 RESID 29 (I): N 118.627 118.627 119.803 -1.176 RESID 29 (I): HA 3.661 3.661 3.675 -0.014 RESID 29 (I): CA 63.131 63.131 64.206 -1.075 RESID 29 (I): CB 34.769 34.769 36.169 -1.400 RESID 29 (I): H 8.527 8.527 8.330 0.197 RESID 30 (A): N 120.541 120.541 122.268 -1.727 RESID 30 (A): HA 3.973 3.973 3.921 0.052 RESID 30 (A): CA 53.382 53.382 55.627 -2.245 RESID 30 (A): CB 15.554 15.554 18.111 -2.557 RESID 30 (A): H 8.645 8.645 8.184 0.461 RESID 31 (T): N 113.932 113.932 115.817 -1.885 RESID 31 (T): HA 3.775 3.775 3.924 -0.149 RESID 31 (T): CA 66.027 66.027 66.407 -0.381 RESID 31 (T): CB 65.255 65.255 68.191 -2.936 RESID 31 (T): H 8.238 8.238 8.261 -0.023 RESID 32 (V): N 120.206 120.206 121.148 -0.942 RESID 32 (V): HA 3.609 3.609 3.609 -0.000 RESID 32 (V): CA 64.669 64.669 67.029 -2.360 RESID 32 (V): CB 28.895 28.895 31.157 -2.262 RESID 32 (V): H 8.324 8.324 8.037 0.287 RESID 33 (I): N 121.976 121.976 119.914 2.062 RESID 33 (I): HA 3.657 3.657 3.758 -0.101 RESID 33 (I): CA 63.841 63.841 65.319 -1.478 RESID 33 (I): CB 34.915 34.915 37.530 -2.615 RESID 33 (I): H 8.520 8.520 8.125 0.395 RESID 34 (V): N 119.099 119.099 120.484 -1.385 RESID 34 (V): HA 3.638 3.638 3.641 -0.003 RESID 34 (V): CA 65.678 65.678 67.272 -1.594 RESID 34 (V): CB 28.816 28.816 31.411 -2.595 RESID 34 (V): H 8.539 8.539 7.918 0.621 RESID 35 (I): N 117.727 117.727 119.709 -1.982 RESID 35 (I): HA 3.666 3.666 3.604 0.062 RESID 35 (I): CA 63.336 63.336 65.344 -2.008 RESID 35 (I): CB 35.060 35.060 37.409 -2.349 RESID 35 (I): H 8.690 8.690 8.328 0.362 RESID 36 (T): N 116.743 116.743 114.763 1.980 RESID 36 (T): HA 3.776 3.776 4.005 -0.229 RESID 36 (T): CA 66.196 66.196 65.830 0.366 RESID 36 (T): CB 65.191 65.191 68.516 -3.325 RESID 36 (T): H 8.267 8.267 8.177 0.090 RESID 37 (L): N 120.103 120.103 122.349 -2.246 RESID 37 (L): HA 4.122 4.122 4.076 0.046 RESID 37 (L): CA 56.069 56.069 57.976 -1.907 RESID 37 (L): CB 39.675 39.675 41.546 -1.871 RESID 37 (L): H 8.439 8.439 8.071 0.368 RESID 38 (V): N 117.700 117.700 119.109 -1.409 RESID 38 (V): HA 3.722 3.722 3.633 0.089 RESID 38 (V): CA 64.267 64.267 66.288 -2.021 RESID 38 (V): CB 28.942 28.942 31.394 -2.452 RESID 38 (V): H 8.470 8.470 8.388 0.082 RESID 39 (M): N 117.431 117.431 116.398 1.033 RESID 39 (M): HA 4.351 4.351 4.214 0.137 RESID 39 (M): CA 55.609 55.609 58.327 -2.718 RESID 39 (M): CB 29.560 29.560 32.750 -3.190 RESID 39 (M): H 8.513 8.513 7.893 0.620 RESID 40 (L): N 117.760 117.760 120.052 -2.292 RESID 40 (L): HA 4.329 4.329 4.238 0.091 RESID 40 (L): CA 54.309 54.309 56.094 -1.785 RESID 40 (L): CB 39.694 39.694 42.884 -3.190 RESID 40 (L): H 8.399 8.399 7.714 0.685 RESID 41 (K): N 117.042 117.042 119.068 -2.026 RESID 41 (K): HA 4.343 4.343 3.997 0.346 RESID 41 (K): CA 54.375 54.375 57.040 -2.665 RESID 41 (K): CB 30.149 30.149 30.690 -0.541 RESID 41 (K): H 7.928 7.928 8.137 -0.209 RESID 42 (K): N 119.285 119.285 124.892 -5.607 RESID 42 (K): HA 4.411 4.411 4.231 0.179 RESID 42 (K): CA 53.997 53.997 55.835 -1.838 RESID 42 (K): CB 30.417 30.417 33.106 -2.689 RESID 42 (K): H 8.056 8.056 8.234 -0.178 N HA C CA CB H RESID 3 (Q): 4.752 -0.330 ----- -0.981 -3.048 0.562 RESID 4 (K): 0.484 -0.231 ----- -0.830 -2.421 0.400 RESID 5 (L): -2.520 0.183 ----- -3.111 -2.600 -0.005 RESID 6 (V): 0.184 0.185 ----- -4.252 -1.667 -0.109 RESID 7 (F): -2.338 0.406 ----- -5.124 -2.910 0.287 RESID 8 (F): 0.341 0.256 ----- -5.050 -1.786 -0.053 RESID 9 (A): -1.249 0.046 ----- -3.412 -2.001 -0.324 RESID 10 (E): -0.930 0.107 ----- -3.362 -3.333 0.117 RESID 11 (D): -1.355 0.237 ----- -4.250 ----- -0.040 RESID 12 (V): 0.919 -0.396 ----- -0.008 -2.356 -0.116 RESID 13 (G): -3.503 ----- ----- -1.510 ----- 0.349 RESID 14 (S): -3.744 0.305 ----- -4.486 -1.846 -0.674 RESID 15 (N): 4.280 0.002 ----- -1.461 -1.938 0.169 RESID 16 (K): -1.334 -0.168 ----- -1.557 -2.242 0.756 RESID 17 (G): -0.961 ----- ----- -2.409 ----- 0.299 RESID 18 (A): -0.714 0.255 ----- -2.640 -2.248 -0.118 RESID 19 (I): -2.852 0.229 ----- -1.928 -1.719 0.439 RESID 20 (I): -0.400 0.222 ----- -3.446 -2.465 0.738 RESID 21 (G): -0.807 ----- ----- -1.650 ----- 0.371 RESID 22 (L): -2.150 0.141 ----- -2.041 -2.437 -0.059 RESID 23 (M): -1.067 0.035 ----- -1.828 -1.594 0.148 RESID 24 (V): -0.382 -0.114 ----- -1.226 -1.515 0.032 RESID 25 (G): -1.454 ----- ----- -2.054 ----- 0.552 RESID 26 (G): -2.263 ----- ----- -1.855 ----- 0.738 RESID 27 (V): -1.955 0.061 ----- -2.662 -2.939 0.241 RESID 28 (V): 2.158 -0.055 ----- -1.352 -2.140 0.823 RESID 29 (I): -1.176 -0.014 ----- -1.075 -1.400 0.197 RESID 30 (A): -1.727 0.052 ----- -2.245 -2.557 0.461 RESID 31 (T): -1.885 -0.149 ----- -0.381 -2.936 -0.023 RESID 32 (V): -0.942 -0.000 ----- -2.360 -2.262 0.287 RESID 33 (I): 2.062 -0.101 ----- -1.478 -2.615 0.395 RESID 34 (V): -1.385 -0.003 ----- -1.594 -2.595 0.621 RESID 35 (I): -1.982 0.062 ----- -2.008 -2.349 0.362 RESID 36 (T): 1.980 -0.229 ----- 0.366 -3.325 0.090 RESID 37 (L): -2.246 0.046 ----- -1.907 -1.871 0.368 RESID 38 (V): -1.409 0.089 ----- -2.021 -2.452 0.082 RESID 39 (M): 1.033 0.137 ----- -2.718 -3.190 0.620 RESID 40 (L): -2.292 0.091 ----- -1.785 -3.190 0.685 RESID 41 (K): -2.026 0.346 ----- -2.665 -0.541 -0.209 RESID 42 (K): -5.607 0.179 ----- -1.838 -2.689 -0.178 DATA CS_STAT_INFO N RMS: 2.193 ppm Count: 41 Average Difference: 0.824 +/- 2.058 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 46 Average Difference: -0.038 +/- 0.204 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: 2.544 ppm Count: 41 Average Difference: 2.228 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 2.407 ppm Count: 34 Average Difference: 2.329 +/- 0.619 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 41 Average Difference: -0.237 +/- 0.333 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 116.107 -0.052 RESID 2 (S): HA 4.722 4.722 4.651 0.071 RESID 2 (S): CA 56.168 56.168 59.085 -2.917 RESID 2 (S): H 8.902 8.902 8.768 0.134 RESID 3 (Q): N 123.740 123.740 118.937 4.803 RESID 3 (Q): HA 4.329 4.329 4.599 -0.270 RESID 3 (Q): CA 54.674 54.674 55.782 -1.108 RESID 3 (Q): CB 26.279 26.279 29.540 -3.261 RESID 3 (Q): H 8.817 8.817 8.469 0.348 RESID 4 (K): N 120.182 120.182 119.604 0.578 RESID 4 (K): HA 4.286 4.286 4.315 -0.029 RESID 4 (K): CA 55.656 55.656 56.195 -0.539 RESID 4 (K): CB 30.427 30.427 33.157 -2.730 RESID 4 (K): H 8.442 8.442 8.187 0.255 RESID 5 (L): N 119.225 119.225 122.817 -3.592 RESID 5 (L): HA 4.333 4.333 4.307 0.026 RESID 5 (L): CA 54.479 54.479 57.307 -2.828 RESID 5 (L): CB 39.457 39.457 41.591 -2.134 RESID 5 (L): H 8.181 8.181 8.012 0.169 RESID 6 (V): N 118.118 118.118 118.711 -0.593 RESID 6 (V): HA 3.859 3.859 3.697 0.162 RESID 6 (V): CA 62.483 62.483 66.318 -3.835 RESID 6 (V): CB 29.618 29.618 31.240 -1.622 RESID 6 (V): H 7.749 7.749 8.042 -0.293 RESID 7 (F): N 119.494 119.494 118.995 0.499 RESID 7 (F): HA 4.511 4.511 4.145 0.366 RESID 7 (F): CA 57.016 57.016 62.137 -5.121 RESID 7 (F): CB 36.183 36.183 38.666 -2.483 RESID 7 (F): H 7.989 7.989 8.141 -0.152 RESID 8 (F): N 118.388 118.388 119.486 -1.098 RESID 8 (F): HA 4.445 4.445 4.195 0.250 RESID 8 (F): CA 57.437 57.437 60.916 -3.479 RESID 8 (F): CB 36.634 36.634 39.080 -2.446 RESID 8 (F): H 8.031 8.031 7.844 0.187 RESID 9 (A): N 120.899 120.899 123.004 -2.105 RESID 9 (A): HA 4.066 4.066 3.979 0.087 RESID 9 (A): CA 52.027 52.027 55.239 -3.212 RESID 9 (A): CB 16.190 16.190 18.325 -2.135 RESID 9 (A): H 8.246 8.246 8.419 -0.173 RESID 10 (E): N 115.098 115.098 116.268 -1.170 RESID 10 (E): HA 4.239 4.239 4.140 0.099 RESID 10 (E): CA 55.032 55.032 58.179 -3.147 RESID 10 (E): CB 26.033 26.033 29.691 -3.658 RESID 10 (E): H 8.167 8.167 7.973 0.194 RESID 11 (D): N 118.059 118.059 119.771 -1.712 RESID 11 (D): HA 4.711 4.711 4.453 0.258 RESID 11 (D): CA 52.033 52.033 56.399 -4.366 RESID 11 (D): H 8.174 8.174 7.923 0.251 RESID 12 (V): N 116.474 116.474 113.732 2.742 RESID 12 (V): HA 4.059 4.059 4.355 -0.296 RESID 12 (V): CA 61.057 61.057 60.602 0.455 RESID 12 (V): CB 29.513 29.513 32.183 -2.670 RESID 12 (V): H 7.846 7.846 7.482 0.364 RESID 13 (G): N 107.383 107.383 112.115 -4.732 RESID 13 (G): CA 43.545 43.545 45.275 -1.730 RESID 13 (G): H 8.163 8.163 8.230 -0.067 RESID 14 (S): N 113.723 113.723 114.092 -0.369 RESID 14 (S): HA 4.567 4.567 4.412 0.155 RESID 14 (S): CA 56.065 56.065 58.001 -1.936 RESID 14 (S): CB 61.566 61.566 63.388 -1.822 RESID 14 (S): H 8.031 8.031 8.149 -0.118 RESID 15 (N): N 120.384 120.384 121.284 -0.900 RESID 15 (N): HA 4.889 4.889 4.614 0.275 RESID 15 (N): CA 51.205 51.205 54.876 -3.671 RESID 15 (N): CB 36.680 36.680 38.556 -1.876 RESID 15 (N): H 8.334 8.334 8.545 -0.211 RESID 16 (K): N 121.348 121.348 116.008 5.340 RESID 16 (K): HA 4.159 4.159 3.791 0.368 RESID 16 (K): CA 56.438 56.438 58.978 -2.540 RESID 16 (K): CB 30.170 30.170 30.357 -0.187 RESID 16 (K): H 8.610 8.610 8.084 0.526 RESID 17 (G): N 106.755 106.755 107.633 -0.878 RESID 17 (G): CA 44.775 44.775 47.066 -2.291 RESID 17 (G): H 8.620 8.620 8.457 0.163 RESID 18 (A): N 122.574 122.574 124.624 -2.050 RESID 18 (A): HA 4.200 4.200 4.042 0.158 RESID 18 (A): CA 52.412 52.412 55.442 -3.030 RESID 18 (A): CB 16.212 16.212 18.348 -2.135 RESID 18 (A): H 8.099 8.099 7.817 0.282 RESID 19 (I): N 116.264 116.264 119.376 -3.112 RESID 19 (I): HA 3.898 3.898 3.697 0.201 RESID 19 (I): CA 61.770 61.770 63.305 -1.535 RESID 19 (I): CB 35.134 35.134 36.834 -1.700 RESID 19 (I): H 7.899 7.899 8.018 -0.119 RESID 20 (I): N 119.344 119.344 119.951 -0.607 RESID 20 (I): HA 3.839 3.839 3.602 0.237 RESID 20 (I): CA 62.615 62.615 66.148 -3.533 RESID 20 (I): CB 34.972 34.972 37.397 -2.425 RESID 20 (I): H 8.210 8.210 8.427 -0.217 RESID 21 (G): N 106.546 106.546 107.314 -0.768 RESID 21 (G): CA 45.299 45.299 47.025 -1.726 RESID 21 (G): H 8.531 8.531 8.237 0.294 RESID 22 (L): N 120.869 120.869 123.250 -2.381 RESID 22 (L): HA 4.122 4.122 4.125 -0.003 RESID 22 (L): CA 55.894 55.894 57.856 -1.962 RESID 22 (L): CB 39.708 39.708 41.898 -2.190 RESID 22 (L): H 8.310 8.310 8.280 0.030 RESID 23 (M): N 117.191 117.191 118.235 -1.044 RESID 23 (M): HA 4.167 4.167 4.126 0.041 RESID 23 (M): CA 56.961 56.961 58.403 -1.442 RESID 23 (M): CB 30.421 30.421 31.849 -1.428 RESID 23 (M): H 8.263 8.263 8.068 0.195 RESID 24 (V): N 117.660 117.660 118.166 -0.506 RESID 24 (V): HA 3.601 3.601 3.606 -0.005 RESID 24 (V): CA 64.681 64.681 66.494 -1.813 RESID 24 (V): CB 28.867 28.867 31.188 -2.321 RESID 24 (V): H 8.682 8.682 8.654 0.028 RESID 25 (G): N 106.038 106.038 107.247 -1.209 RESID 25 (G): CA 45.063 45.063 47.037 -1.974 RESID 25 (G): H 8.774 8.774 8.163 0.611 RESID 26 (G): N 108.191 108.191 110.451 -2.260 RESID 26 (G): CA 44.968 44.968 46.814 -1.846 RESID 26 (G): H 8.806 8.806 8.062 0.744 RESID 27 (V): N 120.729 120.729 123.080 -2.351 RESID 27 (V): HA 3.697 3.697 3.633 0.064 RESID 27 (V): CA 64.557 64.557 67.341 -2.784 RESID 27 (V): CB 28.836 28.836 31.855 -3.019 RESID 27 (V): H 8.280 8.280 8.024 0.256 RESID 28 (V): N 122.275 122.275 119.965 2.310 RESID 28 (V): HA 3.563 3.563 3.550 0.013 RESID 28 (V): CA 65.280 65.280 66.843 -1.563 RESID 28 (V): CB 28.839 28.839 31.541 -2.702 RESID 28 (V): H 8.577 8.577 7.727 0.850 RESID 29 (I): N 118.627 118.627 119.164 -0.537 RESID 29 (I): HA 3.661 3.661 3.647 0.014 RESID 29 (I): CA 63.131 63.131 63.858 -0.727 RESID 29 (I): CB 34.769 34.769 36.341 -1.572 RESID 29 (I): H 8.527 8.527 8.141 0.386 RESID 30 (A): N 120.541 120.541 121.938 -1.397 RESID 30 (A): HA 3.973 3.973 3.900 0.073 RESID 30 (A): CA 53.382 53.382 55.537 -2.155 RESID 30 (A): CB 15.554 15.554 18.083 -2.529 RESID 30 (A): H 8.645 8.645 8.116 0.529 RESID 31 (T): N 113.932 113.932 116.343 -2.411 RESID 31 (T): HA 3.775 3.775 3.833 -0.058 RESID 31 (T): CA 66.027 66.027 67.741 -1.714 RESID 31 (T): CB 65.255 65.255 68.696 -3.441 RESID 31 (T): H 8.238 8.238 8.185 0.053 RESID 32 (V): N 120.206 120.206 121.701 -1.495 RESID 32 (V): HA 3.609 3.609 3.527 0.082 RESID 32 (V): CA 64.669 64.669 66.884 -2.215 RESID 32 (V): CB 28.895 28.895 31.389 -2.494 RESID 32 (V): H 8.324 8.324 8.024 0.300 RESID 33 (I): N 121.976 121.976 119.811 2.165 RESID 33 (I): HA 3.657 3.657 3.875 -0.218 RESID 33 (I): CA 63.841 63.841 63.405 0.436 RESID 33 (I): CB 34.915 34.915 36.299 -1.384 RESID 33 (I): H 8.520 8.520 8.084 0.436 RESID 34 (V): N 119.099 119.099 120.882 -1.783 RESID 34 (V): HA 3.638 3.638 3.698 -0.060 RESID 34 (V): CA 65.678 65.678 66.838 -1.160 RESID 34 (V): CB 28.816 28.816 31.133 -2.317 RESID 34 (V): H 8.539 8.539 8.151 0.388 RESID 35 (I): N 117.727 117.727 119.873 -2.146 RESID 35 (I): HA 3.666 3.666 3.702 -0.036 RESID 35 (I): CA 63.336 63.336 64.317 -0.981 RESID 35 (I): CB 35.060 35.060 36.415 -1.355 RESID 35 (I): H 8.690 8.690 8.584 0.106 RESID 36 (T): N 116.743 116.743 115.310 1.433 RESID 36 (T): HA 3.776 3.776 3.955 -0.179 RESID 36 (T): CA 66.196 66.196 66.035 0.161 RESID 36 (T): CB 65.191 65.191 68.648 -3.457 RESID 36 (T): H 8.267 8.267 8.215 0.052 RESID 37 (L): N 120.103 120.103 122.496 -2.393 RESID 37 (L): HA 4.122 4.122 4.036 0.086 RESID 37 (L): CA 56.069 56.069 57.933 -1.864 RESID 37 (L): CB 39.675 39.675 41.507 -1.832 RESID 37 (L): H 8.439 8.439 7.998 0.441 RESID 38 (V): N 117.700 117.700 118.359 -0.659 RESID 38 (V): HA 3.722 3.722 3.511 0.211 RESID 38 (V): CA 64.267 64.267 66.927 -2.660 RESID 38 (V): CB 28.942 28.942 31.424 -2.482 RESID 38 (V): H 8.470 8.470 8.227 0.243 RESID 39 (M): N 117.431 117.431 116.303 1.128 RESID 39 (M): HA 4.351 4.351 4.218 0.133 RESID 39 (M): CA 55.609 55.609 58.437 -2.828 RESID 39 (M): CB 29.560 29.560 32.619 -3.059 RESID 39 (M): H 8.513 8.513 7.901 0.612 RESID 40 (L): N 117.760 117.760 121.433 -3.673 RESID 40 (L): HA 4.329 4.329 4.009 0.320 RESID 40 (L): CA 54.309 54.309 57.550 -3.241 RESID 40 (L): CB 39.694 39.694 41.559 -1.865 RESID 40 (L): H 8.399 8.399 8.263 0.136 RESID 41 (K): N 117.042 117.042 117.070 -0.028 RESID 41 (K): HA 4.343 4.343 4.090 0.253 RESID 41 (K): CA 54.375 54.375 58.729 -4.354 RESID 41 (K): CB 30.149 30.149 32.770 -2.620 RESID 41 (K): H 7.928 7.928 7.475 0.453 RESID 42 (K): N 119.285 119.285 120.479 -1.194 RESID 42 (K): HA 4.411 4.411 4.307 0.104 RESID 42 (K): CA 53.997 53.997 56.605 -2.608 RESID 42 (K): CB 30.417 30.417 31.559 -1.142 RESID 42 (K): H 8.056 8.056 7.634 0.422 N HA C CA CB H RESID 3 (Q): 4.803 -0.270 ----- -1.108 -3.261 0.348 RESID 4 (K): 0.578 -0.029 ----- -0.539 -2.730 0.255 RESID 5 (L): -3.592 0.026 ----- -2.828 -2.134 0.169 RESID 6 (V): -0.593 0.162 ----- -3.835 -1.622 -0.293 RESID 7 (F): 0.499 0.366 ----- -5.121 -2.483 -0.152 RESID 8 (F): -1.098 0.250 ----- -3.479 -2.446 0.187 RESID 9 (A): -2.105 0.087 ----- -3.212 -2.135 -0.173 RESID 10 (E): -1.170 0.099 ----- -3.147 -3.658 0.194 RESID 11 (D): -1.712 0.258 ----- -4.366 ----- 0.251 RESID 12 (V): 2.742 -0.296 ----- 0.455 -2.670 0.364 RESID 13 (G): -4.732 ----- ----- -1.730 ----- -0.067 RESID 14 (S): -0.369 0.155 ----- -1.936 -1.822 -0.118 RESID 15 (N): -0.900 0.275 ----- -3.671 -1.876 -0.211 RESID 16 (K): 5.340 0.368 ----- -2.540 -0.187 0.526 RESID 17 (G): -0.878 ----- ----- -2.291 ----- 0.163 RESID 18 (A): -2.050 0.158 ----- -3.030 -2.135 0.282 RESID 19 (I): -3.112 0.201 ----- -1.535 -1.700 -0.119 RESID 20 (I): -0.607 0.237 ----- -3.533 -2.425 -0.217 RESID 21 (G): -0.768 ----- ----- -1.726 ----- 0.294 RESID 22 (L): -2.381 -0.003 ----- -1.962 -2.190 0.030 RESID 23 (M): -1.044 0.041 ----- -1.442 -1.428 0.195 RESID 24 (V): -0.506 -0.005 ----- -1.813 -2.321 0.028 RESID 25 (G): -1.209 ----- ----- -1.974 ----- 0.611 RESID 26 (G): -2.260 ----- ----- -1.846 ----- 0.744 RESID 27 (V): -2.351 0.064 ----- -2.784 -3.019 0.256 RESID 28 (V): 2.310 0.013 ----- -1.563 -2.702 0.850 RESID 29 (I): -0.537 0.014 ----- -0.727 -1.572 0.386 RESID 30 (A): -1.397 0.073 ----- -2.155 -2.529 0.529 RESID 31 (T): -2.411 -0.058 ----- -1.714 -3.441 0.053 RESID 32 (V): -1.495 0.082 ----- -2.215 -2.494 0.300 RESID 33 (I): 2.165 -0.218 ----- 0.436 -1.384 0.436 RESID 34 (V): -1.783 -0.060 ----- -1.160 -2.317 0.388 RESID 35 (I): -2.146 -0.036 ----- -0.981 -1.355 0.106 RESID 36 (T): 1.433 -0.179 ----- 0.161 -3.457 0.052 RESID 37 (L): -2.393 0.086 ----- -1.864 -1.832 0.441 RESID 38 (V): -0.659 0.211 ----- -2.660 -2.482 0.243 RESID 39 (M): 1.128 0.133 ----- -2.828 -3.059 0.612 RESID 40 (L): -3.673 0.320 ----- -3.241 -1.865 0.136 RESID 41 (K): -0.028 0.253 ----- -4.354 -2.620 0.453 RESID 42 (K): -1.194 0.104 ----- -2.608 -1.142 0.422 DATA CS_STAT_INFO N RMS: 2.172 ppm Count: 41 Average Difference: 0.737 +/- 2.069 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 46 Average Difference: -0.079 +/- 0.160 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: 2.550 ppm Count: 41 Average Difference: 2.229 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 2.363 ppm Count: 34 Average Difference: 2.250 +/- 0.733 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 41 Average Difference: -0.222 +/- 0.268 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 118.322 -2.267 RESID 2 (S): HA 4.722 4.722 4.661 0.061 RESID 2 (S): CA 56.168 56.168 58.146 -1.978 RESID 2 (S): H 8.902 8.902 8.288 0.614 RESID 3 (Q): N 123.740 123.740 125.064 -1.324 RESID 3 (Q): HA 4.329 4.329 4.432 -0.103 RESID 3 (Q): CA 54.674 54.674 56.282 -1.608 RESID 3 (Q): CB 26.279 26.279 29.737 -3.458 RESID 3 (Q): H 8.817 8.817 8.506 0.311 RESID 4 (K): N 120.182 120.182 120.487 -0.305 RESID 4 (K): HA 4.286 4.286 4.492 -0.206 RESID 4 (K): CA 55.656 55.656 58.388 -2.732 RESID 4 (K): CB 30.427 30.427 32.160 -1.733 RESID 4 (K): H 8.442 8.442 8.368 0.074 RESID 5 (L): N 119.225 119.225 121.258 -2.033 RESID 5 (L): HA 4.333 4.333 4.266 0.067 RESID 5 (L): CA 54.479 54.479 57.300 -2.821 RESID 5 (L): CB 39.457 39.457 41.958 -2.501 RESID 5 (L): H 8.181 8.181 8.188 -0.007 RESID 6 (V): N 118.118 118.118 118.806 -0.688 RESID 6 (V): HA 3.859 3.859 3.523 0.336 RESID 6 (V): CA 62.483 62.483 66.382 -3.899 RESID 6 (V): CB 29.618 29.618 31.456 -1.838 RESID 6 (V): H 7.749 7.749 7.913 -0.164 RESID 7 (F): N 119.494 119.494 119.029 0.465 RESID 7 (F): HA 4.511 4.511 4.156 0.355 RESID 7 (F): CA 57.016 57.016 62.059 -5.043 RESID 7 (F): CB 36.183 36.183 38.707 -2.524 RESID 7 (F): H 7.989 7.989 7.556 0.433 RESID 8 (F): N 118.388 118.388 119.969 -1.581 RESID 8 (F): HA 4.445 4.445 4.251 0.194 RESID 8 (F): CA 57.437 57.437 59.505 -2.068 RESID 8 (F): CB 36.634 36.634 38.605 -1.971 RESID 8 (F): H 8.031 8.031 8.016 0.015 RESID 9 (A): N 120.899 120.899 123.079 -2.180 RESID 9 (A): HA 4.066 4.066 3.723 0.343 RESID 9 (A): CA 52.027 52.027 54.798 -2.771 RESID 9 (A): CB 16.190 16.190 18.102 -1.912 RESID 9 (A): H 8.246 8.246 8.097 0.149 RESID 10 (E): N 115.098 115.098 116.758 -1.660 RESID 10 (E): HA 4.239 4.239 4.126 0.113 RESID 10 (E): CA 55.032 55.032 57.855 -2.823 RESID 10 (E): CB 26.033 26.033 30.023 -3.990 RESID 10 (E): H 8.167 8.167 8.023 0.144 RESID 11 (D): N 118.059 118.059 118.096 -0.037 RESID 11 (D): HA 4.711 4.711 4.554 0.157 RESID 11 (D): CA 52.033 52.033 55.776 -3.743 RESID 11 (D): H 8.174 8.174 8.208 -0.034 RESID 12 (V): N 116.474 116.474 116.131 0.343 RESID 12 (V): HA 4.059 4.059 3.534 0.525 RESID 12 (V): CA 61.057 61.057 63.591 -2.534 RESID 12 (V): CB 29.513 29.513 28.748 0.765 RESID 12 (V): H 7.846 7.846 8.234 -0.388 RESID 13 (G): N 107.383 107.383 106.318 1.065 RESID 13 (G): CA 43.545 43.545 44.583 -1.038 RESID 13 (G): H 8.163 8.163 7.617 0.546 RESID 14 (S): N 113.723 113.723 114.286 -0.563 RESID 14 (S): HA 4.567 4.567 4.444 0.123 RESID 14 (S): CA 56.065 56.065 59.527 -3.462 RESID 14 (S): CB 61.566 61.566 64.206 -2.640 RESID 14 (S): H 8.031 8.031 8.390 -0.359 RESID 15 (N): N 120.384 120.384 117.890 2.494 RESID 15 (N): HA 4.889 4.889 4.881 0.008 RESID 15 (N): CA 51.205 51.205 53.270 -2.065 RESID 15 (N): CB 36.680 36.680 39.261 -2.581 RESID 15 (N): H 8.334 8.334 8.222 0.112 RESID 16 (K): N 121.348 121.348 118.369 2.979 RESID 16 (K): HA 4.159 4.159 3.843 0.316 RESID 16 (K): CA 56.438 56.438 59.011 -2.573 RESID 16 (K): CB 30.170 30.170 31.228 -1.058 RESID 16 (K): H 8.610 8.610 8.296 0.314 RESID 17 (G): N 106.755 106.755 106.898 -0.143 RESID 17 (G): CA 44.775 44.775 47.130 -2.355 RESID 17 (G): H 8.620 8.620 8.435 0.185 RESID 18 (A): N 122.574 122.574 124.771 -2.197 RESID 18 (A): HA 4.200 4.200 4.064 0.136 RESID 18 (A): CA 52.412 52.412 55.403 -2.991 RESID 18 (A): CB 16.212 16.212 18.334 -2.122 RESID 18 (A): H 8.099 8.099 8.219 -0.120 RESID 19 (I): N 116.264 116.264 119.320 -3.056 RESID 19 (I): HA 3.898 3.898 3.698 0.200 RESID 19 (I): CA 61.770 61.770 63.304 -1.534 RESID 19 (I): CB 35.134 35.134 36.834 -1.700 RESID 19 (I): H 7.899 7.899 8.023 -0.124 RESID 20 (I): N 119.344 119.344 119.962 -0.618 RESID 20 (I): HA 3.839 3.839 3.617 0.222 RESID 20 (I): CA 62.615 62.615 66.139 -3.524 RESID 20 (I): CB 34.972 34.972 37.413 -2.441 RESID 20 (I): H 8.210 8.210 8.212 -0.002 RESID 21 (G): N 106.546 106.546 107.313 -0.767 RESID 21 (G): CA 45.299 45.299 47.032 -1.733 RESID 21 (G): H 8.531 8.531 8.242 0.289 RESID 22 (L): N 120.869 120.869 123.235 -2.366 RESID 22 (L): HA 4.122 4.122 4.113 0.009 RESID 22 (L): CA 55.894 55.894 57.880 -1.986 RESID 22 (L): CB 39.708 39.708 41.911 -2.204 RESID 22 (L): H 8.310 8.310 8.274 0.036 RESID 23 (M): N 117.191 117.191 117.992 -0.801 RESID 23 (M): HA 4.167 4.167 4.134 0.033 RESID 23 (M): CA 56.961 56.961 58.358 -1.397 RESID 23 (M): CB 30.421 30.421 31.726 -1.305 RESID 23 (M): H 8.263 8.263 8.084 0.179 RESID 24 (V): N 117.660 117.660 118.328 -0.668 RESID 24 (V): HA 3.601 3.601 3.619 -0.018 RESID 24 (V): CA 64.681 64.681 66.522 -1.841 RESID 24 (V): CB 28.867 28.867 31.159 -2.292 RESID 24 (V): H 8.682 8.682 8.673 0.009 RESID 25 (G): N 106.038 106.038 107.271 -1.233 RESID 25 (G): CA 45.063 45.063 47.047 -1.984 RESID 25 (G): H 8.774 8.774 8.162 0.612 RESID 26 (G): N 108.191 108.191 110.352 -2.161 RESID 26 (G): CA 44.968 44.968 46.830 -1.862 RESID 26 (G): H 8.806 8.806 8.043 0.763 RESID 27 (V): N 120.729 120.729 122.758 -2.029 RESID 27 (V): HA 3.697 3.697 3.600 0.097 RESID 27 (V): CA 64.557 64.557 66.865 -2.308 RESID 27 (V): CB 28.836 28.836 31.657 -2.821 RESID 27 (V): H 8.280 8.280 8.086 0.194 RESID 28 (V): N 122.275 122.275 120.157 2.118 RESID 28 (V): HA 3.563 3.563 3.543 0.020 RESID 28 (V): CA 65.280 65.280 66.983 -1.703 RESID 28 (V): CB 28.839 28.839 31.676 -2.837 RESID 28 (V): H 8.577 8.577 7.713 0.864 RESID 29 (I): N 118.627 118.627 119.191 -0.564 RESID 29 (I): HA 3.661 3.661 3.555 0.106 RESID 29 (I): CA 63.131 63.131 65.366 -2.235 RESID 29 (I): CB 34.769 34.769 37.446 -2.677 RESID 29 (I): H 8.527 8.527 8.139 0.388 RESID 30 (A): N 120.541 120.541 121.722 -1.181 RESID 30 (A): HA 3.973 3.973 3.891 0.082 RESID 30 (A): CA 53.382 53.382 55.510 -2.128 RESID 30 (A): CB 15.554 15.554 17.975 -2.421 RESID 30 (A): H 8.645 8.645 8.087 0.558 RESID 31 (T): N 113.932 113.932 116.127 -2.195 RESID 31 (T): HA 3.775 3.775 3.877 -0.102 RESID 31 (T): CA 66.027 66.027 67.385 -1.358 RESID 31 (T): CB 65.255 65.255 68.739 -3.484 RESID 31 (T): H 8.238 8.238 8.180 0.058 RESID 32 (V): N 120.206 120.206 121.937 -1.731 RESID 32 (V): HA 3.609 3.609 3.647 -0.038 RESID 32 (V): CA 64.669 64.669 66.999 -2.330 RESID 32 (V): CB 28.895 28.895 31.228 -2.333 RESID 32 (V): H 8.324 8.324 8.125 0.199 RESID 33 (I): N 121.976 121.976 120.028 1.948 RESID 33 (I): HA 3.657 3.657 3.862 -0.205 RESID 33 (I): CA 63.841 63.841 63.819 0.022 RESID 33 (I): CB 34.915 34.915 36.388 -1.473 RESID 33 (I): H 8.520 8.520 8.066 0.454 RESID 34 (V): N 119.099 119.099 120.529 -1.430 RESID 34 (V): HA 3.638 3.638 3.652 -0.014 RESID 34 (V): CA 65.678 65.678 66.894 -1.216 RESID 34 (V): CB 28.816 28.816 30.966 -2.150 RESID 34 (V): H 8.539 8.539 8.189 0.350 RESID 35 (I): N 117.727 117.727 119.930 -2.203 RESID 35 (I): HA 3.666 3.666 3.616 0.050 RESID 35 (I): CA 63.336 63.336 65.633 -2.297 RESID 35 (I): CB 35.060 35.060 37.559 -2.499 RESID 35 (I): H 8.690 8.690 8.583 0.107 RESID 36 (T): N 116.743 116.743 115.063 1.680 RESID 36 (T): HA 3.776 3.776 3.932 -0.156 RESID 36 (T): CA 66.196 66.196 66.015 0.181 RESID 36 (T): CB 65.191 65.191 68.628 -3.437 RESID 36 (T): H 8.267 8.267 8.206 0.061 RESID 37 (L): N 120.103 120.103 122.445 -2.342 RESID 37 (L): HA 4.122 4.122 4.006 0.116 RESID 37 (L): CA 56.069 56.069 57.970 -1.901 RESID 37 (L): CB 39.675 39.675 41.482 -1.807 RESID 37 (L): H 8.439 8.439 7.964 0.475 RESID 38 (V): N 117.700 117.700 118.996 -1.296 RESID 38 (V): HA 3.722 3.722 3.550 0.172 RESID 38 (V): CA 64.267 64.267 66.432 -2.165 RESID 38 (V): CB 28.942 28.942 31.261 -2.319 RESID 38 (V): H 8.470 8.470 8.211 0.259 RESID 39 (M): N 117.431 117.431 116.773 0.658 RESID 39 (M): HA 4.351 4.351 4.202 0.149 RESID 39 (M): CA 55.609 55.609 58.464 -2.855 RESID 39 (M): CB 29.560 29.560 32.316 -2.756 RESID 39 (M): H 8.513 8.513 7.912 0.601 RESID 40 (L): N 117.760 117.760 121.044 -3.284 RESID 40 (L): HA 4.329 4.329 4.011 0.318 RESID 40 (L): CA 54.309 54.309 57.725 -3.416 RESID 40 (L): CB 39.694 39.694 41.226 -1.532 RESID 40 (L): H 8.399 8.399 8.229 0.170 RESID 41 (K): N 117.042 117.042 118.105 -1.063 RESID 41 (K): HA 4.343 4.343 4.122 0.221 RESID 41 (K): CA 54.375 54.375 56.769 -2.394 RESID 41 (K): CB 30.149 30.149 32.743 -2.594 RESID 41 (K): H 7.928 7.928 7.538 0.390 RESID 42 (K): N 119.285 119.285 117.188 2.097 RESID 42 (K): HA 4.411 4.411 3.952 0.459 RESID 42 (K): CA 53.997 53.997 57.161 -3.164 RESID 42 (K): CB 30.417 30.417 32.657 -2.240 RESID 42 (K): H 8.056 8.056 7.856 0.200 N HA C CA CB H RESID 3 (Q): -1.324 -0.103 ----- -1.608 -3.458 0.311 RESID 4 (K): -0.305 -0.206 ----- -2.732 -1.733 0.074 RESID 5 (L): -2.033 0.067 ----- -2.821 -2.501 -0.007 RESID 6 (V): -0.688 0.336 ----- -3.899 -1.838 -0.164 RESID 7 (F): 0.465 0.355 ----- -5.043 -2.524 0.433 RESID 8 (F): -1.581 0.194 ----- -2.068 -1.971 0.015 RESID 9 (A): -2.180 0.343 ----- -2.771 -1.912 0.149 RESID 10 (E): -1.660 0.113 ----- -2.823 -3.990 0.144 RESID 11 (D): -0.037 0.157 ----- -3.743 ----- -0.034 RESID 12 (V): 0.343 0.525 ----- -2.534 0.765 -0.388 RESID 13 (G): 1.065 ----- ----- -1.038 ----- 0.546 RESID 14 (S): -0.563 0.123 ----- -3.462 -2.640 -0.359 RESID 15 (N): 2.494 0.008 ----- -2.065 -2.581 0.112 RESID 16 (K): 2.979 0.316 ----- -2.573 -1.058 0.314 RESID 17 (G): -0.143 ----- ----- -2.355 ----- 0.185 RESID 18 (A): -2.197 0.136 ----- -2.991 -2.122 -0.120 RESID 19 (I): -3.056 0.200 ----- -1.534 -1.700 -0.124 RESID 20 (I): -0.618 0.222 ----- -3.524 -2.441 -0.002 RESID 21 (G): -0.767 ----- ----- -1.733 ----- 0.289 RESID 22 (L): -2.366 0.009 ----- -1.986 -2.204 0.036 RESID 23 (M): -0.801 0.033 ----- -1.397 -1.305 0.179 RESID 24 (V): -0.668 -0.018 ----- -1.841 -2.292 0.009 RESID 25 (G): -1.233 ----- ----- -1.984 ----- 0.612 RESID 26 (G): -2.161 ----- ----- -1.862 ----- 0.763 RESID 27 (V): -2.029 0.097 ----- -2.308 -2.821 0.194 RESID 28 (V): 2.118 0.020 ----- -1.703 -2.837 0.864 RESID 29 (I): -0.564 0.106 ----- -2.235 -2.677 0.388 RESID 30 (A): -1.181 0.082 ----- -2.128 -2.421 0.558 RESID 31 (T): -2.195 -0.102 ----- -1.358 -3.484 0.058 RESID 32 (V): -1.731 -0.038 ----- -2.330 -2.333 0.199 RESID 33 (I): 1.948 -0.205 ----- 0.022 -1.473 0.454 RESID 34 (V): -1.430 -0.014 ----- -1.216 -2.150 0.350 RESID 35 (I): -2.203 0.050 ----- -2.297 -2.499 0.107 RESID 36 (T): 1.680 -0.156 ----- 0.181 -3.437 0.061 RESID 37 (L): -2.342 0.116 ----- -1.901 -1.807 0.475 RESID 38 (V): -1.296 0.172 ----- -2.165 -2.319 0.259 RESID 39 (M): 0.658 0.149 ----- -2.855 -2.756 0.601 RESID 40 (L): -3.284 0.318 ----- -3.416 -1.532 0.170 RESID 41 (K): -1.063 0.221 ----- -2.394 -2.594 0.390 RESID 42 (K): 2.097 0.459 ----- -3.164 -2.240 0.200 DATA CS_STAT_INFO N RMS: 1.725 ppm Count: 41 Average Difference: 0.735 +/- 1.581 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 46 Average Difference: -0.086 +/- 0.193 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: 2.477 ppm Count: 41 Average Difference: 2.284 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 2.405 ppm Count: 34 Average Difference: 2.261 +/- 0.832 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 41 Average Difference: -0.217 +/- 0.280 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 115.923 0.132 RESID 2 (S): HA 4.722 4.722 4.456 0.266 RESID 2 (S): CA 56.168 56.168 59.761 -3.593 RESID 2 (S): H 8.902 8.902 8.050 0.852 RESID 3 (Q): N 123.740 123.740 116.756 6.984 RESID 3 (Q): HA 4.329 4.329 4.571 -0.242 RESID 3 (Q): CA 54.674 54.674 55.568 -0.894 RESID 3 (Q): CB 26.279 26.279 29.640 -3.361 RESID 3 (Q): H 8.817 8.817 8.058 0.759 RESID 4 (K): N 120.182 120.182 120.230 -0.048 RESID 4 (K): HA 4.286 4.286 4.111 0.175 RESID 4 (K): CA 55.656 55.656 57.569 -1.913 RESID 4 (K): CB 30.427 30.427 32.205 -1.778 RESID 4 (K): H 8.442 8.442 8.290 0.152 RESID 5 (L): N 119.225 119.225 121.530 -2.305 RESID 5 (L): HA 4.333 4.333 4.407 -0.074 RESID 5 (L): CA 54.479 54.479 57.161 -2.682 RESID 5 (L): CB 39.457 39.457 41.769 -2.312 RESID 5 (L): H 8.181 8.181 7.945 0.236 RESID 6 (V): N 118.118 118.118 118.609 -0.491 RESID 6 (V): HA 3.859 3.859 3.628 0.231 RESID 6 (V): CA 62.483 62.483 66.067 -3.584 RESID 6 (V): CB 29.618 29.618 31.495 -1.877 RESID 6 (V): H 7.749 7.749 8.102 -0.353 RESID 7 (F): N 119.494 119.494 118.919 0.575 RESID 7 (F): HA 4.511 4.511 4.198 0.313 RESID 7 (F): CA 57.016 57.016 61.243 -4.227 RESID 7 (F): CB 36.183 36.183 38.456 -2.273 RESID 7 (F): H 7.989 7.989 8.005 -0.016 RESID 8 (F): N 118.388 118.388 119.918 -1.530 RESID 8 (F): HA 4.445 4.445 4.160 0.285 RESID 8 (F): CA 57.437 57.437 60.759 -3.322 RESID 8 (F): CB 36.634 36.634 38.884 -2.250 RESID 8 (F): H 8.031 8.031 7.849 0.182 RESID 9 (A): N 120.899 120.899 122.170 -1.271 RESID 9 (A): HA 4.066 4.066 3.958 0.108 RESID 9 (A): CA 52.027 52.027 54.693 -2.666 RESID 9 (A): CB 16.190 16.190 18.091 -1.901 RESID 9 (A): H 8.246 8.246 8.253 -0.007 RESID 10 (E): N 115.098 115.098 117.823 -2.725 RESID 10 (E): HA 4.239 4.239 4.105 0.134 RESID 10 (E): CA 55.032 55.032 57.696 -2.664 RESID 10 (E): CB 26.033 26.033 30.090 -4.057 RESID 10 (E): H 8.167 8.167 8.050 0.117 RESID 11 (D): N 118.059 118.059 119.692 -1.633 RESID 11 (D): HA 4.711 4.711 4.472 0.239 RESID 11 (D): CA 52.033 52.033 55.525 -3.492 RESID 11 (D): H 8.174 8.174 7.923 0.251 RESID 12 (V): N 116.474 116.474 116.497 -0.023 RESID 12 (V): HA 4.059 4.059 3.317 0.742 RESID 12 (V): CA 61.057 61.057 62.651 -1.594 RESID 12 (V): CB 29.513 29.513 28.878 0.635 RESID 12 (V): H 7.846 7.846 7.890 -0.044 RESID 13 (G): N 107.383 107.383 105.816 1.567 RESID 13 (G): CA 43.545 43.545 45.069 -1.524 RESID 13 (G): H 8.163 8.163 7.861 0.302 RESID 14 (S): N 113.723 113.723 115.844 -2.121 RESID 14 (S): HA 4.567 4.567 4.656 -0.089 RESID 14 (S): CA 56.065 56.065 58.097 -2.032 RESID 14 (S): CB 61.566 61.566 64.032 -2.466 RESID 14 (S): H 8.031 8.031 8.490 -0.459 RESID 15 (N): N 120.384 120.384 121.410 -1.026 RESID 15 (N): HA 4.889 4.889 4.964 -0.075 RESID 15 (N): CA 51.205 51.205 53.893 -2.688 RESID 15 (N): CB 36.680 36.680 39.491 -2.811 RESID 15 (N): H 8.334 8.334 8.608 -0.274 RESID 16 (K): N 121.348 121.348 118.921 2.427 RESID 16 (K): HA 4.159 4.159 4.477 -0.318 RESID 16 (K): CA 56.438 56.438 56.753 -0.315 RESID 16 (K): CB 30.170 30.170 33.257 -3.087 RESID 16 (K): H 8.610 8.610 8.010 0.600 RESID 17 (G): N 106.755 106.755 109.444 -2.689 RESID 17 (G): CA 44.775 44.775 46.456 -1.681 RESID 17 (G): H 8.620 8.620 8.685 -0.065 RESID 18 (A): N 122.574 122.574 125.550 -2.976 RESID 18 (A): HA 4.200 4.200 4.070 0.130 RESID 18 (A): CA 52.412 52.412 54.758 -2.346 RESID 18 (A): CB 16.212 16.212 18.581 -2.369 RESID 18 (A): H 8.099 8.099 8.375 -0.276 RESID 19 (I): N 116.264 116.264 119.209 -2.945 RESID 19 (I): HA 3.898 3.898 3.610 0.288 RESID 19 (I): CA 61.770 61.770 65.310 -3.540 RESID 19 (I): CB 35.134 35.134 37.639 -2.505 RESID 19 (I): H 7.899 7.899 8.054 -0.155 RESID 20 (I): N 119.344 119.344 120.069 -0.725 RESID 20 (I): HA 3.839 3.839 3.588 0.251 RESID 20 (I): CA 62.615 62.615 65.881 -3.266 RESID 20 (I): CB 34.972 34.972 37.528 -2.556 RESID 20 (I): H 8.210 8.210 7.349 0.861 RESID 21 (G): N 106.546 106.546 107.331 -0.785 RESID 21 (G): CA 45.299 45.299 47.044 -1.745 RESID 21 (G): H 8.531 8.531 8.227 0.304 RESID 22 (L): N 120.869 120.869 123.384 -2.515 RESID 22 (L): HA 4.122 4.122 4.056 0.066 RESID 22 (L): CA 55.894 55.894 57.666 -1.772 RESID 22 (L): CB 39.708 39.708 41.795 -2.087 RESID 22 (L): H 8.310 8.310 8.335 -0.025 RESID 23 (M): N 117.191 117.191 118.446 -1.255 RESID 23 (M): HA 4.167 4.167 4.033 0.134 RESID 23 (M): CA 56.961 56.961 59.889 -2.928 RESID 23 (M): CB 30.421 30.421 32.671 -2.250 RESID 23 (M): H 8.263 8.263 8.059 0.204 RESID 24 (V): N 117.660 117.660 118.276 -0.616 RESID 24 (V): HA 3.601 3.601 3.661 -0.060 RESID 24 (V): CA 64.681 64.681 66.325 -1.644 RESID 24 (V): CB 28.867 28.867 30.566 -1.699 RESID 24 (V): H 8.682 8.682 8.603 0.079 RESID 25 (G): N 106.038 106.038 107.390 -1.352 RESID 25 (G): CA 45.063 45.063 47.075 -2.011 RESID 25 (G): H 8.774 8.774 8.206 0.568 RESID 26 (G): N 108.191 108.191 110.163 -1.972 RESID 26 (G): CA 44.968 44.968 47.034 -2.066 RESID 26 (G): H 8.806 8.806 8.095 0.711 RESID 27 (V): N 120.729 120.729 122.845 -2.116 RESID 27 (V): HA 3.697 3.697 3.772 -0.075 RESID 27 (V): CA 64.557 64.557 64.618 -0.061 RESID 27 (V): CB 28.836 28.836 31.060 -2.224 RESID 27 (V): H 8.280 8.280 8.083 0.197 RESID 28 (V): N 122.275 122.275 120.952 1.323 RESID 28 (V): HA 3.563 3.563 3.650 -0.087 RESID 28 (V): CA 65.280 65.280 66.439 -1.159 RESID 28 (V): CB 28.839 28.839 31.709 -2.870 RESID 28 (V): H 8.577 8.577 7.802 0.775 RESID 29 (I): N 118.627 118.627 119.295 -0.668 RESID 29 (I): HA 3.661 3.661 3.675 -0.014 RESID 29 (I): CA 63.131 63.131 63.794 -0.663 RESID 29 (I): CB 34.769 34.769 36.361 -1.591 RESID 29 (I): H 8.527 8.527 8.237 0.290 RESID 30 (A): N 120.541 120.541 121.715 -1.174 RESID 30 (A): HA 3.973 3.973 3.925 0.048 RESID 30 (A): CA 53.382 53.382 55.653 -2.271 RESID 30 (A): CB 15.554 15.554 18.207 -2.653 RESID 30 (A): H 8.645 8.645 8.041 0.604 RESID 31 (T): N 113.932 113.932 113.309 0.623 RESID 31 (T): HA 3.775 3.775 3.843 -0.068 RESID 31 (T): CA 66.027 66.027 66.224 -0.197 RESID 31 (T): CB 65.255 65.255 68.644 -3.389 RESID 31 (T): H 8.238 8.238 8.254 -0.016 RESID 32 (V): N 120.206 120.206 122.453 -2.247 RESID 32 (V): HA 3.609 3.609 3.604 0.005 RESID 32 (V): CA 64.669 64.669 66.800 -2.131 RESID 32 (V): CB 28.895 28.895 31.092 -2.197 RESID 32 (V): H 8.324 8.324 7.972 0.352 RESID 33 (I): N 121.976 121.976 120.366 1.610 RESID 33 (I): HA 3.657 3.657 3.835 -0.178 RESID 33 (I): CA 63.841 63.841 63.973 -0.132 RESID 33 (I): CB 34.915 34.915 36.575 -1.660 RESID 33 (I): H 8.520 8.520 8.070 0.450 RESID 34 (V): N 119.099 119.099 120.433 -1.334 RESID 34 (V): HA 3.638 3.638 3.612 0.026 RESID 34 (V): CA 65.678 65.678 67.000 -1.322 RESID 34 (V): CB 28.816 28.816 30.952 -2.136 RESID 34 (V): H 8.539 8.539 8.376 0.163 RESID 35 (I): N 117.727 117.727 119.665 -1.938 RESID 35 (I): HA 3.666 3.666 3.611 0.054 RESID 35 (I): CA 63.336 63.336 65.846 -2.510 RESID 35 (I): CB 35.060 35.060 37.591 -2.531 RESID 35 (I): H 8.690 8.690 8.845 -0.155 RESID 36 (T): N 116.743 116.743 115.659 1.084 RESID 36 (T): HA 3.776 3.776 3.971 -0.195 RESID 36 (T): CA 66.196 66.196 65.873 0.323 RESID 36 (T): CB 65.191 65.191 68.602 -3.411 RESID 36 (T): H 8.267 8.267 8.212 0.055 RESID 37 (L): N 120.103 120.103 122.821 -2.718 RESID 37 (L): HA 4.122 4.122 4.029 0.093 RESID 37 (L): CA 56.069 56.069 57.927 -1.858 RESID 37 (L): CB 39.675 39.675 41.637 -1.962 RESID 37 (L): H 8.439 8.439 8.312 0.127 RESID 38 (V): N 117.700 117.700 118.179 -0.479 RESID 38 (V): HA 3.722 3.722 3.627 0.095 RESID 38 (V): CA 64.267 64.267 66.567 -2.300 RESID 38 (V): CB 28.942 28.942 31.677 -2.735 RESID 38 (V): H 8.470 8.470 8.064 0.406 RESID 39 (M): N 117.431 117.431 118.488 -1.057 RESID 39 (M): HA 4.351 4.351 4.431 -0.080 RESID 39 (M): CA 55.609 55.609 58.034 -2.425 RESID 39 (M): CB 29.560 29.560 32.424 -2.864 RESID 39 (M): H 8.513 8.513 8.113 0.400 RESID 40 (L): N 117.760 117.760 119.704 -1.944 RESID 40 (L): HA 4.329 4.329 4.009 0.320 RESID 40 (L): CA 54.309 54.309 57.586 -3.277 RESID 40 (L): CB 39.694 39.694 41.455 -1.760 RESID 40 (L): H 8.399 8.399 8.324 0.075 RESID 41 (K): N 117.042 117.042 117.081 -0.039 RESID 41 (K): HA 4.343 4.343 4.132 0.211 RESID 41 (K): CA 54.375 54.375 58.351 -3.976 RESID 41 (K): CB 30.149 30.149 32.857 -2.708 RESID 41 (K): H 7.928 7.928 7.619 0.309 RESID 42 (K): N 119.285 119.285 120.409 -1.124 RESID 42 (K): HA 4.411 4.411 4.572 -0.161 RESID 42 (K): CA 53.997 53.997 55.635 -1.638 RESID 42 (K): CB 30.417 30.417 33.098 -2.681 RESID 42 (K): H 8.056 8.056 7.684 0.372 N HA C CA CB H RESID 3 (Q): 6.984 -0.242 ----- -0.894 -3.361 0.759 RESID 4 (K): -0.048 0.175 ----- -1.913 -1.778 0.152 RESID 5 (L): -2.305 -0.074 ----- -2.682 -2.312 0.236 RESID 6 (V): -0.491 0.231 ----- -3.584 -1.877 -0.353 RESID 7 (F): 0.575 0.313 ----- -4.227 -2.273 -0.016 RESID 8 (F): -1.530 0.285 ----- -3.322 -2.250 0.182 RESID 9 (A): -1.271 0.108 ----- -2.666 -1.901 -0.007 RESID 10 (E): -2.725 0.134 ----- -2.664 -4.057 0.117 RESID 11 (D): -1.633 0.239 ----- -3.492 ----- 0.251 RESID 12 (V): -0.023 0.742 ----- -1.594 0.635 -0.044 RESID 13 (G): 1.567 ----- ----- -1.524 ----- 0.302 RESID 14 (S): -2.121 -0.089 ----- -2.032 -2.466 -0.459 RESID 15 (N): -1.026 -0.075 ----- -2.688 -2.811 -0.274 RESID 16 (K): 2.427 -0.318 ----- -0.315 -3.087 0.600 RESID 17 (G): -2.689 ----- ----- -1.681 ----- -0.065 RESID 18 (A): -2.976 0.130 ----- -2.346 -2.369 -0.276 RESID 19 (I): -2.945 0.288 ----- -3.540 -2.505 -0.155 RESID 20 (I): -0.725 0.251 ----- -3.266 -2.556 0.861 RESID 21 (G): -0.785 ----- ----- -1.745 ----- 0.304 RESID 22 (L): -2.515 0.066 ----- -1.772 -2.087 -0.025 RESID 23 (M): -1.255 0.134 ----- -2.928 -2.250 0.204 RESID 24 (V): -0.616 -0.060 ----- -1.644 -1.699 0.079 RESID 25 (G): -1.352 ----- ----- -2.011 ----- 0.568 RESID 26 (G): -1.972 ----- ----- -2.066 ----- 0.711 RESID 27 (V): -2.116 -0.075 ----- -0.061 -2.224 0.197 RESID 28 (V): 1.323 -0.087 ----- -1.159 -2.870 0.775 RESID 29 (I): -0.668 -0.014 ----- -0.663 -1.591 0.290 RESID 30 (A): -1.174 0.048 ----- -2.271 -2.653 0.604 RESID 31 (T): 0.623 -0.068 ----- -0.197 -3.389 -0.016 RESID 32 (V): -2.247 0.005 ----- -2.131 -2.197 0.352 RESID 33 (I): 1.610 -0.178 ----- -0.132 -1.660 0.450 RESID 34 (V): -1.334 0.026 ----- -1.322 -2.136 0.163 RESID 35 (I): -1.938 0.054 ----- -2.510 -2.531 -0.155 RESID 36 (T): 1.084 -0.195 ----- 0.323 -3.411 0.055 RESID 37 (L): -2.718 0.093 ----- -1.858 -1.962 0.127 RESID 38 (V): -0.479 0.095 ----- -2.300 -2.735 0.406 RESID 39 (M): -1.057 -0.080 ----- -2.425 -2.864 0.400 RESID 40 (L): -1.944 0.320 ----- -3.277 -1.760 0.075 RESID 41 (K): -0.039 0.211 ----- -3.976 -2.708 0.309 RESID 42 (K): -1.124 -0.161 ----- -1.638 -2.681 0.372 DATA CS_STAT_INFO N RMS: 1.970 ppm Count: 41 Average Difference: 0.769 +/- 1.836 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 46 Average Difference: -0.068 +/- 0.192 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: 2.368 ppm Count: 41 Average Difference: 2.092 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 2.484 ppm Count: 34 Average Difference: 2.364 +/- 0.775 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 41 Average Difference: -0.217 +/- 0.327 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 116.218 -0.163 RESID 2 (S): HA 4.722 4.722 4.633 0.089 RESID 2 (S): CA 56.168 56.168 58.840 -2.672 RESID 2 (S): H 8.902 8.902 8.694 0.208 RESID 3 (Q): N 123.740 123.740 120.516 3.224 RESID 3 (Q): HA 4.329 4.329 4.417 -0.088 RESID 3 (Q): CA 54.674 54.674 55.725 -1.051 RESID 3 (Q): CB 26.279 26.279 28.798 -2.519 RESID 3 (Q): H 8.817 8.817 8.525 0.292 RESID 4 (K): N 120.182 120.182 119.161 1.021 RESID 4 (K): HA 4.286 4.286 4.398 -0.112 RESID 4 (K): CA 55.656 55.656 57.130 -1.474 RESID 4 (K): CB 30.427 30.427 32.524 -2.097 RESID 4 (K): H 8.442 8.442 8.263 0.179 RESID 5 (L): N 119.225 119.225 121.139 -1.914 RESID 5 (L): HA 4.333 4.333 4.453 -0.120 RESID 5 (L): CA 54.479 54.479 57.371 -2.892 RESID 5 (L): CB 39.457 39.457 41.852 -2.395 RESID 5 (L): H 8.181 8.181 7.987 0.194 RESID 6 (V): N 118.118 118.118 118.466 -0.348 RESID 6 (V): HA 3.859 3.859 3.770 0.089 RESID 6 (V): CA 62.483 62.483 65.595 -3.112 RESID 6 (V): CB 29.618 29.618 31.007 -1.389 RESID 6 (V): H 7.749 7.749 8.218 -0.469 RESID 7 (F): N 119.494 119.494 120.567 -1.073 RESID 7 (F): HA 4.511 4.511 4.046 0.465 RESID 7 (F): CA 57.016 57.016 61.839 -4.823 RESID 7 (F): CB 36.183 36.183 38.933 -2.750 RESID 7 (F): H 7.989 7.989 7.826 0.163 RESID 8 (F): N 118.388 118.388 117.695 0.693 RESID 8 (F): HA 4.445 4.445 4.009 0.436 RESID 8 (F): CA 57.437 57.437 62.075 -4.638 RESID 8 (F): CB 36.634 36.634 38.391 -1.757 RESID 8 (F): H 8.031 8.031 7.730 0.301 RESID 9 (A): N 120.899 120.899 122.106 -1.207 RESID 9 (A): HA 4.066 4.066 4.018 0.048 RESID 9 (A): CA 52.027 52.027 55.459 -3.432 RESID 9 (A): CB 16.190 16.190 18.095 -1.905 RESID 9 (A): H 8.246 8.246 8.602 -0.356 RESID 10 (E): N 115.098 115.098 117.700 -2.602 RESID 10 (E): HA 4.239 4.239 4.254 -0.015 RESID 10 (E): CA 55.032 55.032 58.227 -3.195 RESID 10 (E): CB 26.033 26.033 29.385 -3.352 RESID 10 (E): H 8.167 8.167 8.230 -0.063 RESID 11 (D): N 118.059 118.059 118.743 -0.684 RESID 11 (D): HA 4.711 4.711 4.361 0.350 RESID 11 (D): CA 52.033 52.033 56.425 -4.392 RESID 11 (D): H 8.174 8.174 7.783 0.391 RESID 12 (V): N 116.474 116.474 118.950 -2.476 RESID 12 (V): HA 4.059 4.059 4.132 -0.073 RESID 12 (V): CA 61.057 61.057 64.397 -3.340 RESID 12 (V): CB 29.513 29.513 32.718 -3.205 RESID 12 (V): H 7.846 7.846 7.947 -0.101 RESID 13 (G): N 107.383 107.383 105.084 2.299 RESID 13 (G): CA 43.545 43.545 44.136 -0.592 RESID 13 (G): H 8.163 8.163 7.785 0.378 RESID 14 (S): N 113.723 113.723 112.397 1.326 RESID 14 (S): HA 4.567 4.567 4.070 0.497 RESID 14 (S): CA 56.065 56.065 58.778 -2.713 RESID 14 (S): CB 61.566 61.566 62.459 -0.893 RESID 14 (S): H 8.031 8.031 8.491 -0.460 RESID 15 (N): N 120.384 120.384 117.287 3.097 RESID 15 (N): HA 4.889 4.889 4.807 0.082 RESID 15 (N): CA 51.205 51.205 52.731 -1.526 RESID 15 (N): CB 36.680 36.680 39.484 -2.804 RESID 15 (N): H 8.334 8.334 8.112 0.222 RESID 16 (K): N 121.348 121.348 123.563 -2.215 RESID 16 (K): HA 4.159 4.159 4.344 -0.185 RESID 16 (K): CA 56.438 56.438 57.300 -0.862 RESID 16 (K): CB 30.170 30.170 32.320 -2.150 RESID 16 (K): H 8.610 8.610 8.392 0.218 RESID 17 (G): N 106.755 106.755 108.341 -1.586 RESID 17 (G): CA 44.775 44.775 46.789 -2.014 RESID 17 (G): H 8.620 8.620 8.372 0.248 RESID 18 (A): N 122.574 122.574 125.175 -2.601 RESID 18 (A): HA 4.200 4.200 4.047 0.153 RESID 18 (A): CA 52.412 52.412 54.721 -2.309 RESID 18 (A): CB 16.212 16.212 18.402 -2.190 RESID 18 (A): H 8.099 8.099 8.358 -0.259 RESID 19 (I): N 116.264 116.264 119.159 -2.895 RESID 19 (I): HA 3.898 3.898 3.544 0.354 RESID 19 (I): CA 61.770 61.770 65.250 -3.480 RESID 19 (I): CB 35.134 35.134 37.787 -2.653 RESID 19 (I): H 7.899 7.899 7.521 0.378 RESID 20 (I): N 119.344 119.344 119.591 -0.247 RESID 20 (I): HA 3.839 3.839 3.583 0.256 RESID 20 (I): CA 62.615 62.615 65.974 -3.359 RESID 20 (I): CB 34.972 34.972 37.462 -2.490 RESID 20 (I): H 8.210 8.210 7.327 0.883 RESID 21 (G): N 106.546 106.546 107.543 -0.997 RESID 21 (G): CA 45.299 45.299 47.019 -1.720 RESID 21 (G): H 8.531 8.531 8.261 0.270 RESID 22 (L): N 120.869 120.869 123.554 -2.685 RESID 22 (L): HA 4.122 4.122 4.120 0.002 RESID 22 (L): CA 55.894 55.894 57.950 -2.056 RESID 22 (L): CB 39.708 39.708 41.484 -1.776 RESID 22 (L): H 8.310 8.310 8.392 -0.082 RESID 23 (M): N 117.191 117.191 118.358 -1.167 RESID 23 (M): HA 4.167 4.167 4.132 0.035 RESID 23 (M): CA 56.961 56.961 58.636 -1.675 RESID 23 (M): CB 30.421 30.421 32.011 -1.590 RESID 23 (M): H 8.263 8.263 8.103 0.160 RESID 24 (V): N 117.660 117.660 118.237 -0.577 RESID 24 (V): HA 3.601 3.601 3.614 -0.013 RESID 24 (V): CA 64.681 64.681 67.079 -2.398 RESID 24 (V): CB 28.867 28.867 31.219 -2.352 RESID 24 (V): H 8.682 8.682 8.711 -0.029 RESID 25 (G): N 106.038 106.038 107.214 -1.176 RESID 25 (G): CA 45.063 45.063 47.027 -1.964 RESID 25 (G): H 8.774 8.774 8.152 0.622 RESID 26 (G): N 108.191 108.191 110.376 -2.185 RESID 26 (G): CA 44.968 44.968 46.836 -1.868 RESID 26 (G): H 8.806 8.806 8.038 0.768 RESID 27 (V): N 120.729 120.729 122.396 -1.667 RESID 27 (V): HA 3.697 3.697 3.623 0.074 RESID 27 (V): CA 64.557 64.557 66.699 -2.142 RESID 27 (V): CB 28.836 28.836 31.565 -2.729 RESID 27 (V): H 8.280 8.280 8.117 0.163 RESID 28 (V): N 122.275 122.275 120.465 1.810 RESID 28 (V): HA 3.563 3.563 3.621 -0.058 RESID 28 (V): CA 65.280 65.280 66.691 -1.411 RESID 28 (V): CB 28.839 28.839 31.123 -2.284 RESID 28 (V): H 8.577 8.577 7.806 0.771 RESID 29 (I): N 118.627 118.627 119.771 -1.144 RESID 29 (I): HA 3.661 3.661 3.675 -0.014 RESID 29 (I): CA 63.131 63.131 64.185 -1.054 RESID 29 (I): CB 34.769 34.769 36.175 -1.406 RESID 29 (I): H 8.527 8.527 8.338 0.189 RESID 30 (A): N 120.541 120.541 121.960 -1.419 RESID 30 (A): HA 3.973 3.973 3.903 0.070 RESID 30 (A): CA 53.382 53.382 55.547 -2.165 RESID 30 (A): CB 15.554 15.554 18.085 -2.531 RESID 30 (A): H 8.645 8.645 8.110 0.535 RESID 31 (T): N 113.932 113.932 116.259 -2.327 RESID 31 (T): HA 3.775 3.775 3.857 -0.082 RESID 31 (T): CA 66.027 66.027 67.442 -1.415 RESID 31 (T): CB 65.255 65.255 68.720 -3.465 RESID 31 (T): H 8.238 8.238 8.223 0.015 RESID 32 (V): N 120.206 120.206 121.292 -1.086 RESID 32 (V): HA 3.609 3.609 3.644 -0.035 RESID 32 (V): CA 64.669 64.669 66.413 -1.744 RESID 32 (V): CB 28.895 28.895 31.031 -2.136 RESID 32 (V): H 8.324 8.324 8.003 0.321 RESID 33 (I): N 121.976 121.976 119.826 2.150 RESID 33 (I): HA 3.657 3.657 3.742 -0.085 RESID 33 (I): CA 63.841 63.841 65.218 -1.377 RESID 33 (I): CB 34.915 34.915 37.502 -2.587 RESID 33 (I): H 8.520 8.520 8.104 0.416 RESID 34 (V): N 119.099 119.099 120.309 -1.210 RESID 34 (V): HA 3.638 3.638 3.637 0.001 RESID 34 (V): CA 65.678 65.678 66.882 -1.204 RESID 34 (V): CB 28.816 28.816 31.087 -2.271 RESID 34 (V): H 8.539 8.539 8.024 0.515 RESID 35 (I): N 117.727 117.727 120.021 -2.294 RESID 35 (I): HA 3.666 3.666 3.618 0.048 RESID 35 (I): CA 63.336 63.336 65.683 -2.347 RESID 35 (I): CB 35.060 35.060 37.542 -2.482 RESID 35 (I): H 8.690 8.690 8.632 0.058 RESID 36 (T): N 116.743 116.743 115.096 1.647 RESID 36 (T): HA 3.776 3.776 4.009 -0.233 RESID 36 (T): CA 66.196 66.196 65.735 0.461 RESID 36 (T): CB 65.191 65.191 68.550 -3.359 RESID 36 (T): H 8.267 8.267 8.211 0.056 RESID 37 (L): N 120.103 120.103 123.196 -3.093 RESID 37 (L): HA 4.122 4.122 4.052 0.070 RESID 37 (L): CA 56.069 56.069 57.837 -1.768 RESID 37 (L): CB 39.675 39.675 41.597 -1.922 RESID 37 (L): H 8.439 8.439 8.024 0.415 RESID 38 (V): N 117.700 117.700 119.590 -1.890 RESID 38 (V): HA 3.722 3.722 3.577 0.145 RESID 38 (V): CA 64.267 64.267 66.771 -2.504 RESID 38 (V): CB 28.942 28.942 31.839 -2.897 RESID 38 (V): H 8.470 8.470 8.283 0.187 RESID 39 (M): N 117.431 117.431 118.234 -0.803 RESID 39 (M): HA 4.351 4.351 4.184 0.167 RESID 39 (M): CA 55.609 55.609 58.337 -2.728 RESID 39 (M): CB 29.560 29.560 32.756 -3.196 RESID 39 (M): H 8.513 8.513 8.188 0.325 RESID 40 (L): N 117.760 117.760 120.100 -2.340 RESID 40 (L): HA 4.329 4.329 4.234 0.095 RESID 40 (L): CA 54.309 54.309 56.062 -1.753 RESID 40 (L): CB 39.694 39.694 42.894 -3.200 RESID 40 (L): H 8.399 8.399 7.710 0.689 RESID 41 (K): N 117.042 117.042 117.864 -0.822 RESID 41 (K): HA 4.343 4.343 3.972 0.371 RESID 41 (K): CA 54.375 54.375 57.098 -2.723 RESID 41 (K): CB 30.149 30.149 31.083 -0.934 RESID 41 (K): H 7.928 7.928 8.093 -0.165 RESID 42 (K): N 119.285 119.285 125.254 -5.969 RESID 42 (K): HA 4.411 4.411 4.241 0.170 RESID 42 (K): CA 53.997 53.997 57.183 -3.186 RESID 42 (K): CB 30.417 30.417 33.135 -2.718 RESID 42 (K): H 8.056 8.056 8.561 -0.505 N HA C CA CB H RESID 3 (Q): 3.224 -0.088 ----- -1.051 -2.519 0.292 RESID 4 (K): 1.021 -0.112 ----- -1.474 -2.097 0.179 RESID 5 (L): -1.914 -0.120 ----- -2.892 -2.395 0.194 RESID 6 (V): -0.348 0.089 ----- -3.112 -1.389 -0.469 RESID 7 (F): -1.073 0.465 ----- -4.823 -2.750 0.163 RESID 8 (F): 0.693 0.436 ----- -4.638 -1.757 0.301 RESID 9 (A): -1.207 0.048 ----- -3.432 -1.905 -0.356 RESID 10 (E): -2.602 -0.015 ----- -3.195 -3.352 -0.063 RESID 11 (D): -0.684 0.350 ----- -4.392 ----- 0.391 RESID 12 (V): -2.476 -0.073 ----- -3.340 -3.205 -0.101 RESID 13 (G): 2.299 ----- ----- -0.592 ----- 0.378 RESID 14 (S): 1.326 0.497 ----- -2.713 -0.893 -0.460 RESID 15 (N): 3.097 0.082 ----- -1.526 -2.804 0.222 RESID 16 (K): -2.215 -0.185 ----- -0.862 -2.150 0.218 RESID 17 (G): -1.586 ----- ----- -2.014 ----- 0.248 RESID 18 (A): -2.601 0.153 ----- -2.309 -2.190 -0.259 RESID 19 (I): -2.895 0.354 ----- -3.480 -2.653 0.378 RESID 20 (I): -0.247 0.256 ----- -3.359 -2.490 0.883 RESID 21 (G): -0.997 ----- ----- -1.720 ----- 0.270 RESID 22 (L): -2.685 0.002 ----- -2.056 -1.776 -0.082 RESID 23 (M): -1.167 0.035 ----- -1.675 -1.590 0.160 RESID 24 (V): -0.577 -0.013 ----- -2.398 -2.352 -0.029 RESID 25 (G): -1.176 ----- ----- -1.964 ----- 0.622 RESID 26 (G): -2.185 ----- ----- -1.868 ----- 0.768 RESID 27 (V): -1.667 0.074 ----- -2.142 -2.729 0.163 RESID 28 (V): 1.810 -0.058 ----- -1.411 -2.284 0.771 RESID 29 (I): -1.144 -0.014 ----- -1.054 -1.406 0.189 RESID 30 (A): -1.419 0.070 ----- -2.165 -2.531 0.535 RESID 31 (T): -2.327 -0.082 ----- -1.415 -3.465 0.015 RESID 32 (V): -1.086 -0.035 ----- -1.744 -2.136 0.321 RESID 33 (I): 2.150 -0.085 ----- -1.377 -2.587 0.416 RESID 34 (V): -1.210 0.001 ----- -1.204 -2.271 0.515 RESID 35 (I): -2.294 0.048 ----- -2.347 -2.482 0.058 RESID 36 (T): 1.647 -0.233 ----- 0.461 -3.359 0.056 RESID 37 (L): -3.093 0.070 ----- -1.768 -1.922 0.415 RESID 38 (V): -1.890 0.145 ----- -2.504 -2.897 0.187 RESID 39 (M): -0.803 0.167 ----- -2.728 -3.196 0.325 RESID 40 (L): -2.340 0.095 ----- -1.753 -3.200 0.689 RESID 41 (K): -0.822 0.371 ----- -2.723 -0.934 -0.165 RESID 42 (K): -5.969 0.170 ----- -3.186 -2.718 -0.505 DATA CS_STAT_INFO N RMS: 2.052 ppm Count: 41 Average Difference: 0.917 +/- 1.858 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 46 Average Difference: -0.064 +/- 0.180 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: 2.500 ppm Count: 41 Average Difference: 2.259 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 2.452 ppm Count: 34 Average Difference: 2.364 +/- 0.660 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 41 Average Difference: -0.196 +/- 0.332 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 114.739 1.316 RESID 2 (S): HA 4.722 4.722 4.670 0.052 RESID 2 (S): CA 56.168 56.168 57.755 -1.587 RESID 2 (S): H 8.902 8.902 8.272 0.630 RESID 3 (Q): N 123.740 123.740 119.692 4.048 RESID 3 (Q): HA 4.329 4.329 4.171 0.158 RESID 3 (Q): CA 54.674 54.674 56.734 -2.060 RESID 3 (Q): CB 26.279 26.279 27.654 -1.375 RESID 3 (Q): H 8.817 8.817 8.662 0.155 RESID 4 (K): N 120.182 120.182 118.824 1.358 RESID 4 (K): HA 4.286 4.286 4.365 -0.079 RESID 4 (K): CA 55.656 55.656 57.596 -1.940 RESID 4 (K): CB 30.427 30.427 32.999 -2.572 RESID 4 (K): H 8.442 8.442 8.328 0.114 RESID 5 (L): N 119.225 119.225 121.556 -2.331 RESID 5 (L): HA 4.333 4.333 4.408 -0.075 RESID 5 (L): CA 54.479 54.479 57.359 -2.880 RESID 5 (L): CB 39.457 39.457 41.845 -2.388 RESID 5 (L): H 8.181 8.181 7.875 0.306 RESID 6 (V): N 118.118 118.118 119.123 -1.005 RESID 6 (V): HA 3.859 3.859 3.712 0.147 RESID 6 (V): CA 62.483 62.483 66.485 -4.002 RESID 6 (V): CB 29.618 29.618 31.417 -1.799 RESID 6 (V): H 7.749 7.749 7.927 -0.178 RESID 7 (F): N 119.494 119.494 119.881 -0.387 RESID 7 (F): HA 4.511 4.511 4.154 0.357 RESID 7 (F): CA 57.016 57.016 61.305 -4.289 RESID 7 (F): CB 36.183 36.183 38.739 -2.556 RESID 7 (F): H 7.989 7.989 8.072 -0.083 RESID 8 (F): N 118.388 118.388 119.906 -1.518 RESID 8 (F): HA 4.445 4.445 4.374 0.071 RESID 8 (F): CA 57.437 57.437 60.725 -3.288 RESID 8 (F): CB 36.634 36.634 38.929 -2.295 RESID 8 (F): H 8.031 8.031 7.739 0.292 RESID 9 (A): N 120.899 120.899 120.936 -0.037 RESID 9 (A): HA 4.066 4.066 3.916 0.150 RESID 9 (A): CA 52.027 52.027 54.786 -2.759 RESID 9 (A): CB 16.190 16.190 18.014 -1.824 RESID 9 (A): H 8.246 8.246 8.356 -0.110 RESID 10 (E): N 115.098 115.098 118.043 -2.945 RESID 10 (E): HA 4.239 4.239 3.956 0.283 RESID 10 (E): CA 55.032 55.032 59.074 -4.042 RESID 10 (E): CB 26.033 26.033 29.703 -3.670 RESID 10 (E): H 8.167 8.167 7.877 0.290 RESID 11 (D): N 118.059 118.059 117.139 0.920 RESID 11 (D): HA 4.711 4.711 4.234 0.477 RESID 11 (D): CA 52.033 52.033 56.303 -4.270 RESID 11 (D): H 8.174 8.174 7.750 0.424 RESID 12 (V): N 116.474 116.474 117.949 -1.475 RESID 12 (V): HA 4.059 4.059 3.737 0.322 RESID 12 (V): CA 61.057 61.057 63.448 -2.391 RESID 12 (V): CB 29.513 29.513 31.512 -1.999 RESID 12 (V): H 7.846 7.846 7.561 0.285 RESID 13 (G): N 107.383 107.383 109.619 -2.236 RESID 13 (G): CA 43.545 43.545 45.228 -1.683 RESID 13 (G): H 8.163 8.163 7.436 0.727 RESID 14 (S): N 113.723 113.723 114.360 -0.637 RESID 14 (S): HA 4.567 4.567 4.491 0.076 RESID 14 (S): CA 56.065 56.065 57.918 -1.853 RESID 14 (S): CB 61.566 61.566 63.214 -1.648 RESID 14 (S): H 8.031 8.031 8.222 -0.191 RESID 15 (N): N 120.384 120.384 123.301 -2.917 RESID 15 (N): HA 4.889 4.889 4.726 0.163 RESID 15 (N): CA 51.205 51.205 53.706 -2.501 RESID 15 (N): CB 36.680 36.680 38.922 -2.241 RESID 15 (N): H 8.334 8.334 8.701 -0.367 RESID 16 (K): N 121.348 121.348 119.592 1.756 RESID 16 (K): HA 4.159 4.159 4.419 -0.260 RESID 16 (K): CA 56.438 56.438 56.965 -0.527 RESID 16 (K): CB 30.170 30.170 32.864 -2.694 RESID 16 (K): H 8.610 8.610 7.843 0.767 RESID 17 (G): N 106.755 106.755 109.037 -2.282 RESID 17 (G): CA 44.775 44.775 46.033 -1.258 RESID 17 (G): H 8.620 8.620 8.644 -0.024 RESID 18 (A): N 122.574 122.574 124.827 -2.253 RESID 18 (A): HA 4.200 4.200 3.963 0.237 RESID 18 (A): CA 52.412 52.412 55.422 -3.010 RESID 18 (A): CB 16.212 16.212 18.232 -2.020 RESID 18 (A): H 8.099 8.099 7.960 0.139 RESID 19 (I): N 116.264 116.264 117.925 -1.661 RESID 19 (I): HA 3.898 3.898 3.706 0.192 RESID 19 (I): CA 61.770 61.770 63.732 -1.962 RESID 19 (I): CB 35.134 35.134 36.826 -1.692 RESID 19 (I): H 7.899 7.899 7.889 0.010 RESID 20 (I): N 119.344 119.344 119.686 -0.342 RESID 20 (I): HA 3.839 3.839 3.603 0.236 RESID 20 (I): CA 62.615 62.615 65.945 -3.330 RESID 20 (I): CB 34.972 34.972 37.490 -2.518 RESID 20 (I): H 8.210 8.210 7.472 0.738 RESID 21 (G): N 106.546 106.546 107.365 -0.819 RESID 21 (G): CA 45.299 45.299 46.942 -1.643 RESID 21 (G): H 8.531 8.531 8.267 0.264 RESID 22 (L): N 120.869 120.869 124.167 -3.298 RESID 22 (L): HA 4.122 4.122 4.041 0.081 RESID 22 (L): CA 55.894 55.894 57.971 -2.077 RESID 22 (L): CB 39.708 39.708 41.510 -1.802 RESID 22 (L): H 8.310 8.310 8.340 -0.030 RESID 23 (M): N 117.191 117.191 118.498 -1.307 RESID 23 (M): HA 4.167 4.167 4.144 0.023 RESID 23 (M): CA 56.961 56.961 58.353 -1.392 RESID 23 (M): CB 30.421 30.421 31.871 -1.450 RESID 23 (M): H 8.263 8.263 8.107 0.156 RESID 24 (V): N 117.660 117.660 117.848 -0.188 RESID 24 (V): HA 3.601 3.601 3.670 -0.069 RESID 24 (V): CA 64.681 64.681 67.210 -2.529 RESID 24 (V): CB 28.867 28.867 30.743 -1.876 RESID 24 (V): H 8.682 8.682 8.635 0.047 RESID 25 (G): N 106.038 106.038 107.491 -1.453 RESID 25 (G): CA 45.063 45.063 47.076 -2.013 RESID 25 (G): H 8.774 8.774 8.239 0.535 RESID 26 (G): N 108.191 108.191 110.352 -2.161 RESID 26 (G): CA 44.968 44.968 46.811 -1.843 RESID 26 (G): H 8.806 8.806 8.031 0.775 RESID 27 (V): N 120.729 120.729 122.420 -1.691 RESID 27 (V): HA 3.697 3.697 3.621 0.076 RESID 27 (V): CA 64.557 64.557 66.706 -2.149 RESID 27 (V): CB 28.836 28.836 31.559 -2.723 RESID 27 (V): H 8.280 8.280 8.116 0.164 RESID 28 (V): N 122.275 122.275 120.434 1.841 RESID 28 (V): HA 3.563 3.563 3.626 -0.063 RESID 28 (V): CA 65.280 65.280 66.670 -1.390 RESID 28 (V): CB 28.839 28.839 31.084 -2.245 RESID 28 (V): H 8.577 8.577 7.816 0.761 RESID 29 (I): N 118.627 118.627 119.756 -1.129 RESID 29 (I): HA 3.661 3.661 3.682 -0.021 RESID 29 (I): CA 63.131 63.131 64.175 -1.044 RESID 29 (I): CB 34.769 34.769 36.180 -1.411 RESID 29 (I): H 8.527 8.527 8.251 0.276 RESID 30 (A): N 120.541 120.541 121.948 -1.407 RESID 30 (A): HA 3.973 3.973 3.904 0.069 RESID 30 (A): CA 53.382 53.382 55.535 -2.153 RESID 30 (A): CB 15.554 15.554 18.088 -2.534 RESID 30 (A): H 8.645 8.645 8.118 0.527 RESID 31 (T): N 113.932 113.932 116.326 -2.394 RESID 31 (T): HA 3.775 3.775 3.838 -0.063 RESID 31 (T): CA 66.027 66.027 67.686 -1.659 RESID 31 (T): CB 65.255 65.255 68.726 -3.471 RESID 31 (T): H 8.238 8.238 8.176 0.062 RESID 32 (V): N 120.206 120.206 121.749 -1.543 RESID 32 (V): HA 3.609 3.609 3.534 0.075 RESID 32 (V): CA 64.669 64.669 67.103 -2.434 RESID 32 (V): CB 28.895 28.895 31.423 -2.528 RESID 32 (V): H 8.324 8.324 8.020 0.304 RESID 33 (I): N 121.976 121.976 119.746 2.230 RESID 33 (I): HA 3.657 3.657 3.873 -0.216 RESID 33 (I): CA 63.841 63.841 63.457 0.384 RESID 33 (I): CB 34.915 34.915 36.363 -1.448 RESID 33 (I): H 8.520 8.520 8.075 0.445 RESID 34 (V): N 119.099 119.099 120.877 -1.778 RESID 34 (V): HA 3.638 3.638 3.694 -0.056 RESID 34 (V): CA 65.678 65.678 67.144 -1.466 RESID 34 (V): CB 28.816 28.816 31.346 -2.530 RESID 34 (V): H 8.539 8.539 8.098 0.441 RESID 35 (I): N 117.727 117.727 119.911 -2.184 RESID 35 (I): HA 3.666 3.666 3.716 -0.050 RESID 35 (I): CA 63.336 63.336 64.540 -1.204 RESID 35 (I): CB 35.060 35.060 36.301 -1.241 RESID 35 (I): H 8.690 8.690 8.670 0.020 RESID 36 (T): N 116.743 116.743 115.145 1.598 RESID 36 (T): HA 3.776 3.776 4.019 -0.243 RESID 36 (T): CA 66.196 66.196 65.780 0.416 RESID 36 (T): CB 65.191 65.191 68.616 -3.425 RESID 36 (T): H 8.267 8.267 8.251 0.016 RESID 37 (L): N 120.103 120.103 123.205 -3.102 RESID 37 (L): HA 4.122 4.122 4.055 0.067 RESID 37 (L): CA 56.069 56.069 57.824 -1.755 RESID 37 (L): CB 39.675 39.675 41.621 -1.946 RESID 37 (L): H 8.439 8.439 7.992 0.447 RESID 38 (V): N 117.700 117.700 119.089 -1.389 RESID 38 (V): HA 3.722 3.722 3.484 0.238 RESID 38 (V): CA 64.267 64.267 67.445 -3.178 RESID 38 (V): CB 28.942 28.942 31.857 -2.915 RESID 38 (V): H 8.470 8.470 8.399 0.071 RESID 39 (M): N 117.431 117.431 117.277 0.154 RESID 39 (M): HA 4.351 4.351 4.113 0.238 RESID 39 (M): CA 55.609 55.609 58.612 -3.003 RESID 39 (M): CB 29.560 29.560 32.620 -3.060 RESID 39 (M): H 8.513 8.513 8.021 0.492 RESID 40 (L): N 117.760 117.760 120.519 -2.759 RESID 40 (L): HA 4.329 4.329 4.140 0.189 RESID 40 (L): CA 54.309 54.309 57.617 -3.308 RESID 40 (L): CB 39.694 39.694 42.548 -2.854 RESID 40 (L): H 8.399 8.399 7.999 0.400 RESID 41 (K): N 117.042 117.042 117.260 -0.218 RESID 41 (K): HA 4.343 4.343 4.181 0.162 RESID 41 (K): CA 54.375 54.375 57.183 -2.808 RESID 41 (K): CB 30.149 30.149 32.651 -2.502 RESID 41 (K): H 7.928 7.928 7.642 0.286 RESID 42 (K): N 119.285 119.285 121.787 -2.502 RESID 42 (K): HA 4.411 4.411 4.114 0.297 RESID 42 (K): CA 53.997 53.997 56.996 -2.999 RESID 42 (K): CB 30.417 30.417 31.714 -1.297 RESID 42 (K): H 8.056 8.056 7.856 0.200 N HA C CA CB H RESID 3 (Q): 4.048 0.158 ----- -2.060 -1.375 0.155 RESID 4 (K): 1.358 -0.079 ----- -1.940 -2.572 0.114 RESID 5 (L): -2.331 -0.075 ----- -2.880 -2.388 0.306 RESID 6 (V): -1.005 0.147 ----- -4.002 -1.799 -0.178 RESID 7 (F): -0.387 0.357 ----- -4.289 -2.556 -0.083 RESID 8 (F): -1.518 0.071 ----- -3.288 -2.295 0.292 RESID 9 (A): -0.037 0.150 ----- -2.759 -1.824 -0.110 RESID 10 (E): -2.945 0.283 ----- -4.042 -3.670 0.290 RESID 11 (D): 0.920 0.477 ----- -4.270 ----- 0.424 RESID 12 (V): -1.475 0.322 ----- -2.391 -1.999 0.285 RESID 13 (G): -2.236 ----- ----- -1.683 ----- 0.727 RESID 14 (S): -0.637 0.076 ----- -1.853 -1.648 -0.191 RESID 15 (N): -2.917 0.163 ----- -2.501 -2.241 -0.367 RESID 16 (K): 1.756 -0.260 ----- -0.527 -2.694 0.767 RESID 17 (G): -2.282 ----- ----- -1.258 ----- -0.024 RESID 18 (A): -2.253 0.237 ----- -3.010 -2.020 0.139 RESID 19 (I): -1.661 0.192 ----- -1.962 -1.692 0.010 RESID 20 (I): -0.342 0.236 ----- -3.330 -2.518 0.738 RESID 21 (G): -0.819 ----- ----- -1.643 ----- 0.264 RESID 22 (L): -3.298 0.081 ----- -2.077 -1.802 -0.030 RESID 23 (M): -1.307 0.023 ----- -1.392 -1.450 0.156 RESID 24 (V): -0.188 -0.069 ----- -2.529 -1.876 0.047 RESID 25 (G): -1.453 ----- ----- -2.013 ----- 0.535 RESID 26 (G): -2.161 ----- ----- -1.843 ----- 0.775 RESID 27 (V): -1.691 0.076 ----- -2.149 -2.723 0.164 RESID 28 (V): 1.841 -0.063 ----- -1.390 -2.245 0.761 RESID 29 (I): -1.129 -0.021 ----- -1.044 -1.411 0.276 RESID 30 (A): -1.407 0.069 ----- -2.153 -2.534 0.527 RESID 31 (T): -2.394 -0.063 ----- -1.659 -3.471 0.062 RESID 32 (V): -1.543 0.075 ----- -2.434 -2.528 0.304 RESID 33 (I): 2.230 -0.216 ----- 0.384 -1.448 0.445 RESID 34 (V): -1.778 -0.056 ----- -1.466 -2.530 0.441 RESID 35 (I): -2.184 -0.050 ----- -1.204 -1.241 0.020 RESID 36 (T): 1.598 -0.243 ----- 0.416 -3.425 0.016 RESID 37 (L): -3.102 0.067 ----- -1.755 -1.946 0.447 RESID 38 (V): -1.389 0.238 ----- -3.178 -2.915 0.071 RESID 39 (M): 0.154 0.238 ----- -3.003 -3.060 0.492 RESID 40 (L): -2.759 0.189 ----- -3.308 -2.854 0.400 RESID 41 (K): -0.218 0.162 ----- -2.808 -2.502 0.286 RESID 42 (K): -2.502 0.297 ----- -2.999 -1.297 0.200 DATA CS_STAT_INFO N RMS: 1.909 ppm Count: 41 Average Difference: 0.930 +/- 1.687 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 46 Average Difference: -0.069 +/- 0.161 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: 2.460 ppm Count: 41 Average Difference: 2.217 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 2.339 ppm Count: 34 Average Difference: 2.251 +/- 0.643 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 41 Average Difference: -0.258 +/- 0.287 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 116.173 -0.118 RESID 2 (S): HA 4.722 4.722 4.484 0.238 RESID 2 (S): CA 56.168 56.168 58.090 -1.922 RESID 2 (S): H 8.902 8.902 8.193 0.709 RESID 3 (Q): N 123.740 123.740 122.214 1.526 RESID 3 (Q): HA 4.329 4.329 4.419 -0.090 RESID 3 (Q): CA 54.674 54.674 55.733 -1.059 RESID 3 (Q): CB 26.279 26.279 28.133 -1.854 RESID 3 (Q): H 8.817 8.817 8.495 0.322 RESID 4 (K): N 120.182 120.182 120.119 0.063 RESID 4 (K): HA 4.286 4.286 4.411 -0.125 RESID 4 (K): CA 55.656 55.656 57.048 -1.392 RESID 4 (K): CB 30.427 30.427 33.275 -2.848 RESID 4 (K): H 8.442 8.442 8.037 0.405 RESID 5 (L): N 119.225 119.225 121.863 -2.638 RESID 5 (L): HA 4.333 4.333 4.271 0.062 RESID 5 (L): CA 54.479 54.479 57.661 -3.182 RESID 5 (L): CB 39.457 39.457 42.223 -2.766 RESID 5 (L): H 8.181 8.181 8.147 0.034 RESID 6 (V): N 118.118 118.118 119.713 -1.595 RESID 6 (V): HA 3.859 3.859 3.696 0.163 RESID 6 (V): CA 62.483 62.483 65.995 -3.511 RESID 6 (V): CB 29.618 29.618 31.020 -1.402 RESID 6 (V): H 7.749 7.749 8.203 -0.454 RESID 7 (F): N 119.494 119.494 120.404 -0.910 RESID 7 (F): HA 4.511 4.511 4.138 0.373 RESID 7 (F): CA 57.016 57.016 61.948 -4.932 RESID 7 (F): CB 36.183 36.183 38.892 -2.709 RESID 7 (F): H 7.989 7.989 7.991 -0.002 RESID 8 (F): N 118.388 118.388 120.017 -1.629 RESID 8 (F): HA 4.445 4.445 4.094 0.351 RESID 8 (F): CA 57.437 57.437 61.656 -4.219 RESID 8 (F): CB 36.634 36.634 39.047 -2.413 RESID 8 (F): H 8.031 8.031 7.863 0.168 RESID 9 (A): N 120.899 120.899 120.872 0.027 RESID 9 (A): HA 4.066 4.066 3.913 0.153 RESID 9 (A): CA 52.027 52.027 55.319 -3.292 RESID 9 (A): CB 16.190 16.190 18.184 -1.994 RESID 9 (A): H 8.246 8.246 8.531 -0.285 RESID 10 (E): N 115.098 115.098 118.345 -3.247 RESID 10 (E): HA 4.239 4.239 4.034 0.205 RESID 10 (E): CA 55.032 55.032 58.438 -3.406 RESID 10 (E): CB 26.033 26.033 29.233 -3.200 RESID 10 (E): H 8.167 8.167 8.038 0.129 RESID 11 (D): N 118.059 118.059 120.428 -2.369 RESID 11 (D): HA 4.711 4.711 4.291 0.420 RESID 11 (D): CA 52.033 52.033 56.639 -4.606 RESID 11 (D): H 8.174 8.174 8.178 -0.004 RESID 12 (V): N 116.474 116.474 118.226 -1.752 RESID 12 (V): HA 4.059 4.059 4.166 -0.107 RESID 12 (V): CA 61.057 61.057 61.148 -0.091 RESID 12 (V): CB 29.513 29.513 31.535 -2.022 RESID 12 (V): H 7.846 7.846 7.423 0.423 RESID 13 (G): N 107.383 107.383 108.799 -1.416 RESID 13 (G): CA 43.545 43.545 44.154 -0.609 RESID 13 (G): H 8.163 8.163 7.324 0.839 RESID 14 (S): N 113.723 113.723 116.710 -2.987 RESID 14 (S): HA 4.567 4.567 4.553 0.014 RESID 14 (S): CA 56.065 56.065 57.938 -1.873 RESID 14 (S): CB 61.566 61.566 62.518 -0.952 RESID 14 (S): H 8.031 8.031 8.436 -0.405 RESID 15 (N): N 120.384 120.384 122.568 -2.184 RESID 15 (N): HA 4.889 4.889 4.766 0.123 RESID 15 (N): CA 51.205 51.205 53.874 -2.669 RESID 15 (N): CB 36.680 36.680 39.135 -2.455 RESID 15 (N): H 8.334 8.334 7.957 0.377 RESID 16 (K): N 121.348 121.348 126.280 -4.932 RESID 16 (K): HA 4.159 4.159 4.021 0.138 RESID 16 (K): CA 56.438 56.438 58.711 -2.273 RESID 16 (K): CB 30.170 30.170 32.632 -2.462 RESID 16 (K): H 8.610 8.610 8.586 0.024 RESID 17 (G): N 106.755 106.755 106.112 0.643 RESID 17 (G): CA 44.775 44.775 46.996 -2.221 RESID 17 (G): H 8.620 8.620 8.128 0.492 RESID 18 (A): N 122.574 122.574 124.694 -2.120 RESID 18 (A): HA 4.200 4.200 4.033 0.167 RESID 18 (A): CA 52.412 52.412 55.083 -2.671 RESID 18 (A): CB 16.212 16.212 18.326 -2.114 RESID 18 (A): H 8.099 8.099 7.614 0.485 RESID 19 (I): N 116.264 116.264 119.063 -2.799 RESID 19 (I): HA 3.898 3.898 3.654 0.244 RESID 19 (I): CA 61.770 61.770 63.639 -1.869 RESID 19 (I): CB 35.134 35.134 36.738 -1.604 RESID 19 (I): H 7.899 7.899 7.510 0.389 RESID 20 (I): N 119.344 119.344 119.764 -0.420 RESID 20 (I): HA 3.839 3.839 3.629 0.210 RESID 20 (I): CA 62.615 62.615 66.028 -3.413 RESID 20 (I): CB 34.972 34.972 37.270 -2.298 RESID 20 (I): H 8.210 8.210 7.484 0.726 RESID 21 (G): N 106.546 106.546 107.362 -0.816 RESID 21 (G): CA 45.299 45.299 47.022 -1.722 RESID 21 (G): H 8.531 8.531 8.170 0.361 RESID 22 (L): N 120.869 120.869 122.991 -2.122 RESID 22 (L): HA 4.122 4.122 3.982 0.140 RESID 22 (L): CA 55.894 55.894 57.918 -2.024 RESID 22 (L): CB 39.708 39.708 42.150 -2.442 RESID 22 (L): H 8.310 8.310 8.347 -0.037 RESID 23 (M): N 117.191 117.191 118.034 -0.843 RESID 23 (M): HA 4.167 4.167 4.137 0.030 RESID 23 (M): CA 56.961 56.961 58.364 -1.403 RESID 23 (M): CB 30.421 30.421 31.952 -1.531 RESID 23 (M): H 8.263 8.263 8.108 0.155 RESID 24 (V): N 117.660 117.660 118.313 -0.653 RESID 24 (V): HA 3.601 3.601 3.618 -0.017 RESID 24 (V): CA 64.681 64.681 66.506 -1.825 RESID 24 (V): CB 28.867 28.867 31.160 -2.293 RESID 24 (V): H 8.682 8.682 8.790 -0.108 RESID 25 (G): N 106.038 106.038 107.276 -1.238 RESID 25 (G): CA 45.063 45.063 47.051 -1.988 RESID 25 (G): H 8.774 8.774 8.157 0.617 RESID 26 (G): N 108.191 108.191 110.154 -1.963 RESID 26 (G): CA 44.968 44.968 47.032 -2.064 RESID 26 (G): H 8.806 8.806 8.102 0.704 RESID 27 (V): N 120.729 120.729 122.675 -1.946 RESID 27 (V): HA 3.697 3.697 3.767 -0.070 RESID 27 (V): CA 64.557 64.557 65.071 -0.514 RESID 27 (V): CB 28.836 28.836 30.782 -1.946 RESID 27 (V): H 8.280 8.280 8.143 0.137 RESID 28 (V): N 122.275 122.275 120.254 2.021 RESID 28 (V): HA 3.563 3.563 3.644 -0.081 RESID 28 (V): CA 65.280 65.280 66.676 -1.396 RESID 28 (V): CB 28.839 28.839 31.190 -2.351 RESID 28 (V): H 8.577 8.577 7.755 0.822 RESID 29 (I): N 118.627 118.627 119.432 -0.805 RESID 29 (I): HA 3.661 3.661 3.543 0.118 RESID 29 (I): CA 63.131 63.131 65.644 -2.513 RESID 29 (I): CB 34.769 34.769 37.303 -2.534 RESID 29 (I): H 8.527 8.527 8.154 0.373 RESID 30 (A): N 120.541 120.541 121.866 -1.325 RESID 30 (A): HA 3.973 3.973 3.911 0.062 RESID 30 (A): CA 53.382 53.382 55.594 -2.212 RESID 30 (A): CB 15.554 15.554 17.995 -2.441 RESID 30 (A): H 8.645 8.645 8.117 0.528 RESID 31 (T): N 113.932 113.932 115.904 -1.972 RESID 31 (T): HA 3.775 3.775 3.919 -0.144 RESID 31 (T): CA 66.027 66.027 66.705 -0.678 RESID 31 (T): CB 65.255 65.255 68.289 -3.034 RESID 31 (T): H 8.238 8.238 8.229 0.009 RESID 32 (V): N 120.206 120.206 121.562 -1.356 RESID 32 (V): HA 3.609 3.609 3.573 0.036 RESID 32 (V): CA 64.669 64.669 67.032 -2.363 RESID 32 (V): CB 28.895 28.895 31.490 -2.595 RESID 32 (V): H 8.324 8.324 8.048 0.276 RESID 33 (I): N 121.976 121.976 119.703 2.273 RESID 33 (I): HA 3.657 3.657 3.872 -0.215 RESID 33 (I): CA 63.841 63.841 63.625 0.216 RESID 33 (I): CB 34.915 34.915 36.235 -1.320 RESID 33 (I): H 8.520 8.520 8.091 0.429 RESID 34 (V): N 119.099 119.099 120.661 -1.562 RESID 34 (V): HA 3.638 3.638 3.663 -0.025 RESID 34 (V): CA 65.678 65.678 66.933 -1.256 RESID 34 (V): CB 28.816 28.816 31.009 -2.193 RESID 34 (V): H 8.539 8.539 8.037 0.502 RESID 35 (I): N 117.727 117.727 119.612 -1.885 RESID 35 (I): HA 3.666 3.666 3.621 0.045 RESID 35 (I): CA 63.336 63.336 65.549 -2.213 RESID 35 (I): CB 35.060 35.060 37.582 -2.522 RESID 35 (I): H 8.690 8.690 8.374 0.316 RESID 36 (T): N 116.743 116.743 114.662 2.081 RESID 36 (T): HA 3.776 3.776 3.967 -0.191 RESID 36 (T): CA 66.196 66.196 65.715 0.481 RESID 36 (T): CB 65.191 65.191 68.838 -3.647 RESID 36 (T): H 8.267 8.267 8.148 0.119 RESID 37 (L): N 120.103 120.103 122.836 -2.733 RESID 37 (L): HA 4.122 4.122 4.042 0.080 RESID 37 (L): CA 56.069 56.069 57.895 -1.826 RESID 37 (L): CB 39.675 39.675 41.549 -1.874 RESID 37 (L): H 8.439 8.439 8.055 0.384 RESID 38 (V): N 117.700 117.700 119.274 -1.574 RESID 38 (V): HA 3.722 3.722 3.592 0.130 RESID 38 (V): CA 64.267 64.267 66.681 -2.414 RESID 38 (V): CB 28.942 28.942 31.211 -2.269 RESID 38 (V): H 8.470 8.470 8.413 0.057 RESID 39 (M): N 117.431 117.431 117.932 -0.501 RESID 39 (M): HA 4.351 4.351 4.161 0.190 RESID 39 (M): CA 55.609 55.609 58.764 -3.155 RESID 39 (M): CB 29.560 29.560 32.293 -2.733 RESID 39 (M): H 8.513 8.513 8.190 0.323 RESID 40 (L): N 117.760 117.760 119.088 -1.328 RESID 40 (L): HA 4.329 4.329 4.118 0.211 RESID 40 (L): CA 54.309 54.309 57.273 -2.964 RESID 40 (L): CB 39.694 39.694 41.954 -2.260 RESID 40 (L): H 8.399 8.399 7.974 0.425 RESID 41 (K): N 117.042 117.042 117.615 -0.573 RESID 41 (K): HA 4.343 4.343 4.279 0.064 RESID 41 (K): CA 54.375 54.375 58.072 -3.697 RESID 41 (K): CB 30.149 30.149 33.456 -3.307 RESID 41 (K): H 7.928 7.928 7.562 0.366 RESID 42 (K): N 119.285 119.285 119.557 -0.272 RESID 42 (K): HA 4.411 4.411 4.411 0.000 RESID 42 (K): CA 53.997 53.997 55.736 -1.738 RESID 42 (K): CB 30.417 30.417 32.990 -2.573 RESID 42 (K): H 8.056 8.056 8.149 -0.093 N HA C CA CB H RESID 3 (Q): 1.526 -0.090 ----- -1.059 -1.854 0.322 RESID 4 (K): 0.063 -0.125 ----- -1.392 -2.848 0.405 RESID 5 (L): -2.638 0.062 ----- -3.182 -2.766 0.034 RESID 6 (V): -1.595 0.163 ----- -3.511 -1.402 -0.454 RESID 7 (F): -0.910 0.373 ----- -4.932 -2.709 -0.002 RESID 8 (F): -1.629 0.351 ----- -4.219 -2.413 0.168 RESID 9 (A): 0.027 0.153 ----- -3.292 -1.994 -0.285 RESID 10 (E): -3.247 0.205 ----- -3.406 -3.200 0.129 RESID 11 (D): -2.369 0.420 ----- -4.606 ----- -0.004 RESID 12 (V): -1.752 -0.107 ----- -0.091 -2.022 0.423 RESID 13 (G): -1.416 ----- ----- -0.609 ----- 0.839 RESID 14 (S): -2.987 0.014 ----- -1.873 -0.952 -0.405 RESID 15 (N): -2.184 0.123 ----- -2.669 -2.455 0.377 RESID 16 (K): -4.932 0.138 ----- -2.273 -2.462 0.024 RESID 17 (G): 0.643 ----- ----- -2.221 ----- 0.492 RESID 18 (A): -2.120 0.167 ----- -2.671 -2.114 0.485 RESID 19 (I): -2.799 0.244 ----- -1.869 -1.604 0.389 RESID 20 (I): -0.420 0.210 ----- -3.413 -2.298 0.726 RESID 21 (G): -0.816 ----- ----- -1.722 ----- 0.361 RESID 22 (L): -2.122 0.140 ----- -2.024 -2.442 -0.037 RESID 23 (M): -0.843 0.030 ----- -1.403 -1.531 0.155 RESID 24 (V): -0.653 -0.017 ----- -1.825 -2.293 -0.108 RESID 25 (G): -1.238 ----- ----- -1.988 ----- 0.617 RESID 26 (G): -1.963 ----- ----- -2.064 ----- 0.704 RESID 27 (V): -1.946 -0.070 ----- -0.514 -1.946 0.137 RESID 28 (V): 2.021 -0.081 ----- -1.396 -2.351 0.822 RESID 29 (I): -0.805 0.118 ----- -2.513 -2.534 0.373 RESID 30 (A): -1.325 0.062 ----- -2.212 -2.441 0.528 RESID 31 (T): -1.972 -0.144 ----- -0.678 -3.034 0.009 RESID 32 (V): -1.356 0.036 ----- -2.363 -2.595 0.276 RESID 33 (I): 2.273 -0.215 ----- 0.216 -1.320 0.429 RESID 34 (V): -1.562 -0.025 ----- -1.256 -2.193 0.502 RESID 35 (I): -1.885 0.045 ----- -2.213 -2.522 0.316 RESID 36 (T): 2.081 -0.191 ----- 0.481 -3.647 0.119 RESID 37 (L): -2.733 0.080 ----- -1.826 -1.874 0.384 RESID 38 (V): -1.574 0.130 ----- -2.414 -2.269 0.057 RESID 39 (M): -0.501 0.190 ----- -3.155 -2.733 0.323 RESID 40 (L): -1.328 0.211 ----- -2.964 -2.260 0.425 RESID 41 (K): -0.573 0.064 ----- -3.697 -3.307 0.366 RESID 42 (K): -0.272 0.000 ----- -1.738 -2.573 -0.093 DATA CS_STAT_INFO N RMS: 1.868 ppm Count: 41 Average Difference: 1.169 +/- 1.475 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 46 Average Difference: -0.060 +/- 0.168 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: 2.468 ppm Count: 41 Average Difference: 2.158 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 2.390 ppm Count: 34 Average Difference: 2.322 +/- 0.572 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 41 Average Difference: -0.269 +/- 0.310 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 115.936 0.119 RESID 2 (S): HA 4.722 4.722 4.852 -0.130 RESID 2 (S): CA 56.168 56.168 57.465 -1.297 RESID 2 (S): H 8.902 8.902 8.633 0.269 RESID 3 (Q): N 123.740 123.740 119.710 4.030 RESID 3 (Q): HA 4.329 4.329 4.162 0.167 RESID 3 (Q): CA 54.674 54.674 57.212 -2.538 RESID 3 (Q): CB 26.279 26.279 27.982 -1.703 RESID 3 (Q): H 8.817 8.817 8.656 0.161 RESID 4 (K): N 120.182 120.182 118.557 1.625 RESID 4 (K): HA 4.286 4.286 4.403 -0.117 RESID 4 (K): CA 55.656 55.656 56.533 -0.877 RESID 4 (K): CB 30.427 30.427 32.931 -2.504 RESID 4 (K): H 8.442 8.442 8.125 0.317 RESID 5 (L): N 119.225 119.225 122.509 -3.284 RESID 5 (L): HA 4.333 4.333 4.418 -0.085 RESID 5 (L): CA 54.479 54.479 57.328 -2.849 RESID 5 (L): CB 39.457 39.457 41.185 -1.728 RESID 5 (L): H 8.181 8.181 8.072 0.109 RESID 6 (V): N 118.118 118.118 118.333 -0.215 RESID 6 (V): HA 3.859 3.859 3.622 0.237 RESID 6 (V): CA 62.483 62.483 66.588 -4.105 RESID 6 (V): CB 29.618 29.618 31.141 -1.523 RESID 6 (V): H 7.749 7.749 8.138 -0.389 RESID 7 (F): N 119.494 119.494 120.620 -1.126 RESID 7 (F): HA 4.511 4.511 4.173 0.338 RESID 7 (F): CA 57.016 57.016 61.235 -4.219 RESID 7 (F): CB 36.183 36.183 38.799 -2.616 RESID 7 (F): H 7.989 7.989 8.070 -0.081 RESID 8 (F): N 118.388 118.388 119.270 -0.882 RESID 8 (F): HA 4.445 4.445 3.928 0.517 RESID 8 (F): CA 57.437 57.437 61.110 -3.673 RESID 8 (F): CB 36.634 36.634 38.988 -2.354 RESID 8 (F): H 8.031 8.031 7.826 0.205 RESID 9 (A): N 120.899 120.899 122.568 -1.669 RESID 9 (A): HA 4.066 4.066 4.077 -0.011 RESID 9 (A): CA 52.027 52.027 55.379 -3.352 RESID 9 (A): CB 16.190 16.190 18.212 -2.022 RESID 9 (A): H 8.246 8.246 8.495 -0.249 RESID 10 (E): N 115.098 115.098 116.083 -0.985 RESID 10 (E): HA 4.239 4.239 4.112 0.127 RESID 10 (E): CA 55.032 55.032 57.603 -2.571 RESID 10 (E): CB 26.033 26.033 29.593 -3.560 RESID 10 (E): H 8.167 8.167 8.129 0.038 RESID 11 (D): N 118.059 118.059 118.721 -0.662 RESID 11 (D): HA 4.711 4.711 4.295 0.416 RESID 11 (D): CA 52.033 52.033 56.295 -4.262 RESID 11 (D): H 8.174 8.174 7.868 0.306 RESID 12 (V): N 116.474 116.474 117.914 -1.440 RESID 12 (V): HA 4.059 4.059 3.867 0.192 RESID 12 (V): CA 61.057 61.057 63.362 -2.305 RESID 12 (V): CB 29.513 29.513 32.438 -2.925 RESID 12 (V): H 7.846 7.846 7.158 0.688 RESID 13 (G): N 107.383 107.383 107.258 0.125 RESID 13 (G): CA 43.545 43.545 45.432 -1.887 RESID 13 (G): H 8.163 8.163 7.439 0.724 RESID 14 (S): N 113.723 113.723 117.099 -3.376 RESID 14 (S): HA 4.567 4.567 4.208 0.359 RESID 14 (S): CA 56.065 56.065 60.243 -4.178 RESID 14 (S): CB 61.566 61.566 63.662 -2.096 RESID 14 (S): H 8.031 8.031 8.387 -0.356 RESID 15 (N): N 120.384 120.384 116.235 4.149 RESID 15 (N): HA 4.889 4.889 4.768 0.121 RESID 15 (N): CA 51.205 51.205 53.297 -2.092 RESID 15 (N): CB 36.680 36.680 38.079 -1.399 RESID 15 (N): H 8.334 8.334 8.054 0.280 RESID 16 (K): N 121.348 121.348 123.526 -2.178 RESID 16 (K): HA 4.159 4.159 4.214 -0.055 RESID 16 (K): CA 56.438 56.438 58.158 -1.720 RESID 16 (K): CB 30.170 30.170 32.352 -2.182 RESID 16 (K): H 8.610 8.610 8.557 0.053 RESID 17 (G): N 106.755 106.755 108.114 -1.359 RESID 17 (G): CA 44.775 44.775 46.838 -2.063 RESID 17 (G): H 8.620 8.620 8.430 0.190 RESID 18 (A): N 122.574 122.574 124.793 -2.219 RESID 18 (A): HA 4.200 4.200 4.008 0.192 RESID 18 (A): CA 52.412 52.412 54.964 -2.552 RESID 18 (A): CB 16.212 16.212 18.333 -2.121 RESID 18 (A): H 8.099 8.099 7.904 0.195 RESID 19 (I): N 116.264 116.264 119.177 -2.913 RESID 19 (I): HA 3.898 3.898 3.542 0.356 RESID 19 (I): CA 61.770 61.770 65.568 -3.798 RESID 19 (I): CB 35.134 35.134 37.849 -2.715 RESID 19 (I): H 7.899 7.899 7.304 0.595 RESID 20 (I): N 119.344 119.344 120.090 -0.746 RESID 20 (I): HA 3.839 3.839 3.567 0.272 RESID 20 (I): CA 62.615 62.615 66.002 -3.387 RESID 20 (I): CB 34.972 34.972 37.520 -2.548 RESID 20 (I): H 8.210 8.210 7.905 0.305 RESID 21 (G): N 106.546 106.546 107.422 -0.876 RESID 21 (G): CA 45.299 45.299 46.957 -1.658 RESID 21 (G): H 8.531 8.531 8.151 0.380 RESID 22 (L): N 120.869 120.869 123.152 -2.283 RESID 22 (L): HA 4.122 4.122 3.955 0.167 RESID 22 (L): CA 55.894 55.894 57.958 -2.063 RESID 22 (L): CB 39.708 39.708 42.114 -2.406 RESID 22 (L): H 8.310 8.310 8.403 -0.093 RESID 23 (M): N 117.191 117.191 118.242 -1.051 RESID 23 (M): HA 4.167 4.167 4.037 0.130 RESID 23 (M): CA 56.961 56.961 59.938 -2.977 RESID 23 (M): CB 30.421 30.421 32.799 -2.378 RESID 23 (M): H 8.263 8.263 8.043 0.220 RESID 24 (V): N 117.660 117.660 118.366 -0.706 RESID 24 (V): HA 3.601 3.601 3.593 0.008 RESID 24 (V): CA 64.681 64.681 66.470 -1.789 RESID 24 (V): CB 28.867 28.867 31.201 -2.334 RESID 24 (V): H 8.682 8.682 8.629 0.053 RESID 25 (G): N 106.038 106.038 107.260 -1.222 RESID 25 (G): CA 45.063 45.063 47.035 -1.972 RESID 25 (G): H 8.774 8.774 8.171 0.603 RESID 26 (G): N 108.191 108.191 110.173 -1.982 RESID 26 (G): CA 44.968 44.968 47.031 -2.063 RESID 26 (G): H 8.806 8.806 8.097 0.709 RESID 27 (V): N 120.729 120.729 122.524 -1.795 RESID 27 (V): HA 3.697 3.697 3.764 -0.067 RESID 27 (V): CA 64.557 64.557 65.025 -0.468 RESID 27 (V): CB 28.836 28.836 30.809 -1.973 RESID 27 (V): H 8.280 8.280 8.123 0.157 RESID 28 (V): N 122.275 122.275 120.485 1.790 RESID 28 (V): HA 3.563 3.563 3.631 -0.068 RESID 28 (V): CA 65.280 65.280 66.673 -1.393 RESID 28 (V): CB 28.839 28.839 30.959 -2.120 RESID 28 (V): H 8.577 8.577 7.803 0.774 RESID 29 (I): N 118.627 118.627 119.805 -1.178 RESID 29 (I): HA 3.661 3.661 3.673 -0.012 RESID 29 (I): CA 63.131 63.131 64.208 -1.077 RESID 29 (I): CB 34.769 34.769 36.165 -1.396 RESID 29 (I): H 8.527 8.527 8.324 0.203 RESID 30 (A): N 120.541 120.541 121.953 -1.412 RESID 30 (A): HA 3.973 3.973 3.901 0.072 RESID 30 (A): CA 53.382 53.382 55.568 -2.186 RESID 30 (A): CB 15.554 15.554 18.068 -2.514 RESID 30 (A): H 8.645 8.645 8.123 0.522 RESID 31 (T): N 113.932 113.932 116.358 -2.426 RESID 31 (T): HA 3.775 3.775 3.838 -0.063 RESID 31 (T): CA 66.027 66.027 67.759 -1.732 RESID 31 (T): CB 65.255 65.255 68.719 -3.464 RESID 31 (T): H 8.238 8.238 8.184 0.054 RESID 32 (V): N 120.206 120.206 121.500 -1.294 RESID 32 (V): HA 3.609 3.609 3.526 0.083 RESID 32 (V): CA 64.669 64.669 67.108 -2.439 RESID 32 (V): CB 28.895 28.895 31.521 -2.626 RESID 32 (V): H 8.324 8.324 7.948 0.376 RESID 33 (I): N 121.976 121.976 120.097 1.879 RESID 33 (I): HA 3.657 3.657 3.732 -0.075 RESID 33 (I): CA 63.841 63.841 65.294 -1.453 RESID 33 (I): CB 34.915 34.915 37.534 -2.619 RESID 33 (I): H 8.520 8.520 8.101 0.419 RESID 34 (V): N 119.099 119.099 120.561 -1.462 RESID 34 (V): HA 3.638 3.638 3.603 0.035 RESID 34 (V): CA 65.678 65.678 66.955 -1.277 RESID 34 (V): CB 28.816 28.816 31.100 -2.284 RESID 34 (V): H 8.539 8.539 8.167 0.372 RESID 35 (I): N 117.727 117.727 119.706 -1.979 RESID 35 (I): HA 3.666 3.666 3.728 -0.062 RESID 35 (I): CA 63.336 63.336 64.448 -1.112 RESID 35 (I): CB 35.060 35.060 36.434 -1.374 RESID 35 (I): H 8.690 8.690 8.471 0.219 RESID 36 (T): N 116.743 116.743 115.544 1.199 RESID 36 (T): HA 3.776 3.776 3.986 -0.210 RESID 36 (T): CA 66.196 66.196 66.067 0.129 RESID 36 (T): CB 65.191 65.191 68.664 -3.473 RESID 36 (T): H 8.267 8.267 8.254 0.013 RESID 37 (L): N 120.103 120.103 122.510 -2.407 RESID 37 (L): HA 4.122 4.122 4.005 0.117 RESID 37 (L): CA 56.069 56.069 57.933 -1.864 RESID 37 (L): CB 39.675 39.675 41.639 -1.964 RESID 37 (L): H 8.439 8.439 8.236 0.203 RESID 38 (V): N 117.700 117.700 118.559 -0.859 RESID 38 (V): HA 3.722 3.722 3.554 0.168 RESID 38 (V): CA 64.267 64.267 66.917 -2.650 RESID 38 (V): CB 28.942 28.942 31.974 -3.032 RESID 38 (V): H 8.470 8.470 8.015 0.455 RESID 39 (M): N 117.431 117.431 118.696 -1.265 RESID 39 (M): HA 4.351 4.351 4.170 0.181 RESID 39 (M): CA 55.609 55.609 58.149 -2.540 RESID 39 (M): CB 29.560 29.560 32.289 -2.729 RESID 39 (M): H 8.513 8.513 8.204 0.309 RESID 40 (L): N 117.760 117.760 118.945 -1.185 RESID 40 (L): HA 4.329 4.329 4.021 0.308 RESID 40 (L): CA 54.309 54.309 57.804 -3.495 RESID 40 (L): CB 39.694 39.694 41.222 -1.528 RESID 40 (L): H 8.399 8.399 8.378 0.021 RESID 41 (K): N 117.042 117.042 118.098 -1.056 RESID 41 (K): HA 4.343 4.343 4.278 0.065 RESID 41 (K): CA 54.375 54.375 57.080 -2.705 RESID 41 (K): CB 30.149 30.149 33.082 -2.933 RESID 41 (K): H 7.928 7.928 7.737 0.191 RESID 42 (K): N 119.285 119.285 120.282 -0.997 RESID 42 (K): HA 4.411 4.411 4.242 0.169 RESID 42 (K): CA 53.997 53.997 56.536 -2.539 RESID 42 (K): CB 30.417 30.417 32.925 -2.508 RESID 42 (K): H 8.056 8.056 7.634 0.422 N HA C CA CB H RESID 3 (Q): 4.030 0.167 ----- -2.538 -1.703 0.161 RESID 4 (K): 1.625 -0.117 ----- -0.877 -2.504 0.317 RESID 5 (L): -3.284 -0.085 ----- -2.849 -1.728 0.109 RESID 6 (V): -0.215 0.237 ----- -4.105 -1.523 -0.389 RESID 7 (F): -1.126 0.338 ----- -4.219 -2.616 -0.081 RESID 8 (F): -0.882 0.517 ----- -3.673 -2.354 0.205 RESID 9 (A): -1.669 -0.011 ----- -3.352 -2.022 -0.249 RESID 10 (E): -0.985 0.127 ----- -2.571 -3.560 0.038 RESID 11 (D): -0.662 0.416 ----- -4.262 ----- 0.306 RESID 12 (V): -1.440 0.192 ----- -2.305 -2.925 0.688 RESID 13 (G): 0.125 ----- ----- -1.887 ----- 0.724 RESID 14 (S): -3.376 0.359 ----- -4.178 -2.096 -0.356 RESID 15 (N): 4.149 0.121 ----- -2.092 -1.399 0.280 RESID 16 (K): -2.178 -0.055 ----- -1.720 -2.182 0.053 RESID 17 (G): -1.359 ----- ----- -2.063 ----- 0.190 RESID 18 (A): -2.219 0.192 ----- -2.552 -2.121 0.195 RESID 19 (I): -2.913 0.356 ----- -3.798 -2.715 0.595 RESID 20 (I): -0.746 0.272 ----- -3.387 -2.548 0.305 RESID 21 (G): -0.876 ----- ----- -1.658 ----- 0.380 RESID 22 (L): -2.283 0.167 ----- -2.063 -2.406 -0.093 RESID 23 (M): -1.051 0.130 ----- -2.977 -2.378 0.220 RESID 24 (V): -0.706 0.008 ----- -1.789 -2.334 0.053 RESID 25 (G): -1.222 ----- ----- -1.972 ----- 0.603 RESID 26 (G): -1.982 ----- ----- -2.063 ----- 0.709 RESID 27 (V): -1.795 -0.067 ----- -0.468 -1.973 0.157 RESID 28 (V): 1.790 -0.068 ----- -1.393 -2.120 0.774 RESID 29 (I): -1.178 -0.012 ----- -1.077 -1.396 0.203 RESID 30 (A): -1.412 0.072 ----- -2.186 -2.514 0.522 RESID 31 (T): -2.426 -0.063 ----- -1.732 -3.464 0.054 RESID 32 (V): -1.294 0.083 ----- -2.439 -2.626 0.376 RESID 33 (I): 1.879 -0.075 ----- -1.453 -2.619 0.419 RESID 34 (V): -1.462 0.035 ----- -1.277 -2.284 0.372 RESID 35 (I): -1.979 -0.062 ----- -1.112 -1.374 0.219 RESID 36 (T): 1.199 -0.210 ----- 0.129 -3.473 0.013 RESID 37 (L): -2.407 0.117 ----- -1.864 -1.964 0.203 RESID 38 (V): -0.859 0.168 ----- -2.650 -3.032 0.455 RESID 39 (M): -1.265 0.181 ----- -2.540 -2.729 0.309 RESID 40 (L): -1.185 0.308 ----- -3.495 -1.528 0.021 RESID 41 (K): -1.056 0.065 ----- -2.705 -2.933 0.191 RESID 42 (K): -0.997 0.169 ----- -2.539 -2.508 0.422 DATA CS_STAT_INFO N RMS: 1.850 ppm Count: 41 Average Difference: 0.868 +/- 1.654 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 46 Average Difference: -0.098 +/- 0.165 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: 2.536 ppm Count: 41 Average Difference: 2.318 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 2.412 ppm Count: 34 Average Difference: 2.343 +/- 0.584 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 41 Average Difference: -0.243 +/- 0.272 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 115.157 0.898 RESID 2 (S): HA 4.722 4.722 4.514 0.207 RESID 2 (S): CA 56.168 56.168 58.205 -2.037 RESID 2 (S): H 8.902 8.902 8.181 0.721 RESID 3 (Q): N 123.740 123.740 123.524 0.216 RESID 3 (Q): HA 4.329 4.329 4.540 -0.211 RESID 3 (Q): CA 54.674 54.674 56.000 -1.326 RESID 3 (Q): CB 26.279 26.279 29.496 -3.217 RESID 3 (Q): H 8.817 8.817 8.765 0.052 RESID 4 (K): N 120.182 120.182 119.971 0.211 RESID 4 (K): HA 4.286 4.286 4.591 -0.305 RESID 4 (K): CA 55.656 55.656 56.870 -1.214 RESID 4 (K): CB 30.427 30.427 33.403 -2.976 RESID 4 (K): H 8.442 8.442 7.803 0.639 RESID 5 (L): N 119.225 119.225 121.645 -2.420 RESID 5 (L): HA 4.333 4.333 4.136 0.197 RESID 5 (L): CA 54.479 54.479 57.689 -3.210 RESID 5 (L): CB 39.457 39.457 41.378 -1.921 RESID 5 (L): H 8.181 8.181 7.996 0.185 RESID 6 (V): N 118.118 118.118 118.213 -0.095 RESID 6 (V): HA 3.859 3.859 3.670 0.189 RESID 6 (V): CA 62.483 62.483 66.670 -4.187 RESID 6 (V): CB 29.618 29.618 31.230 -1.613 RESID 6 (V): H 7.749 7.749 8.036 -0.287 RESID 7 (F): N 119.494 119.494 120.437 -0.943 RESID 7 (F): HA 4.511 4.511 4.186 0.325 RESID 7 (F): CA 57.016 57.016 61.737 -4.721 RESID 7 (F): CB 36.183 36.183 38.802 -2.619 RESID 7 (F): H 7.989 7.989 8.062 -0.073 RESID 8 (F): N 118.388 118.388 118.287 0.101 RESID 8 (F): HA 4.445 4.445 3.920 0.525 RESID 8 (F): CA 57.437 57.437 61.368 -3.931 RESID 8 (F): CB 36.634 36.634 38.180 -1.546 RESID 8 (F): H 8.031 8.031 7.872 0.159 RESID 9 (A): N 120.899 120.899 120.851 0.048 RESID 9 (A): HA 4.066 4.066 3.960 0.106 RESID 9 (A): CA 52.027 52.027 55.244 -3.217 RESID 9 (A): CB 16.190 16.190 18.059 -1.869 RESID 9 (A): H 8.246 8.246 8.449 -0.203 RESID 10 (E): N 115.098 115.098 118.008 -2.910 RESID 10 (E): HA 4.239 4.239 4.095 0.144 RESID 10 (E): CA 55.032 55.032 58.650 -3.618 RESID 10 (E): CB 26.033 26.033 29.525 -3.492 RESID 10 (E): H 8.167 8.167 7.988 0.179 RESID 11 (D): N 118.059 118.059 118.694 -0.635 RESID 11 (D): HA 4.711 4.711 4.338 0.373 RESID 11 (D): CA 52.033 52.033 56.319 -4.286 RESID 11 (D): H 8.174 8.174 7.972 0.202 RESID 12 (V): N 116.474 116.474 114.651 1.823 RESID 12 (V): HA 4.059 4.059 4.201 -0.142 RESID 12 (V): CA 61.057 61.057 63.190 -2.133 RESID 12 (V): CB 29.513 29.513 32.093 -2.580 RESID 12 (V): H 7.846 7.846 7.939 -0.093 RESID 13 (G): N 107.383 107.383 110.809 -3.426 RESID 13 (G): CA 43.545 43.545 45.703 -2.158 RESID 13 (G): H 8.163 8.163 7.660 0.503 RESID 14 (S): N 113.723 113.723 115.969 -2.246 RESID 14 (S): HA 4.567 4.567 4.402 0.165 RESID 14 (S): CA 56.065 56.065 58.607 -2.542 RESID 14 (S): CB 61.566 61.566 62.600 -1.034 RESID 14 (S): H 8.031 8.031 8.229 -0.198 RESID 15 (N): N 120.384 120.384 125.840 -5.456 RESID 15 (N): HA 4.889 4.889 4.847 0.042 RESID 15 (N): CA 51.205 51.205 53.974 -2.769 RESID 15 (N): CB 36.680 36.680 39.833 -3.153 RESID 15 (N): H 8.334 8.334 8.684 -0.350 RESID 16 (K): N 121.348 121.348 125.577 -4.229 RESID 16 (K): HA 4.159 4.159 4.322 -0.163 RESID 16 (K): CA 56.438 56.438 57.857 -1.419 RESID 16 (K): CB 30.170 30.170 32.842 -2.672 RESID 16 (K): H 8.610 8.610 8.551 0.059 RESID 17 (G): N 106.755 106.755 107.370 -0.615 RESID 17 (G): CA 44.775 44.775 46.654 -1.879 RESID 17 (G): H 8.620 8.620 8.148 0.472 RESID 18 (A): N 122.574 122.574 125.044 -2.470 RESID 18 (A): HA 4.200 4.200 4.039 0.161 RESID 18 (A): CA 52.412 52.412 55.470 -3.058 RESID 18 (A): CB 16.212 16.212 18.257 -2.045 RESID 18 (A): H 8.099 8.099 7.846 0.253 RESID 19 (I): N 116.264 116.264 119.120 -2.856 RESID 19 (I): HA 3.898 3.898 3.735 0.163 RESID 19 (I): CA 61.770 61.770 63.636 -1.866 RESID 19 (I): CB 35.134 35.134 36.886 -1.752 RESID 19 (I): H 7.899 7.899 7.565 0.334 RESID 20 (I): N 119.344 119.344 119.772 -0.428 RESID 20 (I): HA 3.839 3.839 3.621 0.218 RESID 20 (I): CA 62.615 62.615 66.051 -3.436 RESID 20 (I): CB 34.972 34.972 37.447 -2.475 RESID 20 (I): H 8.210 8.210 7.435 0.775 RESID 21 (G): N 106.546 106.546 107.342 -0.796 RESID 21 (G): CA 45.299 45.299 46.946 -1.647 RESID 21 (G): H 8.531 8.531 8.174 0.357 RESID 22 (L): N 120.869 120.869 123.021 -2.152 RESID 22 (L): HA 4.122 4.122 3.992 0.130 RESID 22 (L): CA 55.894 55.894 57.946 -2.052 RESID 22 (L): CB 39.708 39.708 42.161 -2.454 RESID 22 (L): H 8.310 8.310 8.383 -0.073 RESID 23 (M): N 117.191 117.191 118.052 -0.861 RESID 23 (M): HA 4.167 4.167 4.143 0.024 RESID 23 (M): CA 56.961 56.961 58.577 -1.616 RESID 23 (M): CB 30.421 30.421 31.820 -1.399 RESID 23 (M): H 8.263 8.263 8.135 0.128 RESID 24 (V): N 117.660 117.660 118.192 -0.532 RESID 24 (V): HA 3.601 3.601 3.703 -0.102 RESID 24 (V): CA 64.681 64.681 66.379 -1.698 RESID 24 (V): CB 28.867 28.867 30.506 -1.639 RESID 24 (V): H 8.682 8.682 8.647 0.035 RESID 25 (G): N 106.038 106.038 107.435 -1.397 RESID 25 (G): CA 45.063 45.063 47.114 -2.051 RESID 25 (G): H 8.774 8.774 8.213 0.561 RESID 26 (G): N 108.191 108.191 110.445 -2.254 RESID 26 (G): CA 44.968 44.968 46.833 -1.865 RESID 26 (G): H 8.806 8.806 8.070 0.736 RESID 27 (V): N 120.729 120.729 122.704 -1.975 RESID 27 (V): HA 3.697 3.697 3.630 0.067 RESID 27 (V): CA 64.557 64.557 67.228 -2.671 RESID 27 (V): CB 28.836 28.836 31.783 -2.947 RESID 27 (V): H 8.280 8.280 8.029 0.251 RESID 28 (V): N 122.275 122.275 119.876 2.399 RESID 28 (V): HA 3.563 3.563 3.583 -0.020 RESID 28 (V): CA 65.280 65.280 66.889 -1.609 RESID 28 (V): CB 28.839 28.839 31.221 -2.382 RESID 28 (V): H 8.577 8.577 7.686 0.891 RESID 29 (I): N 118.627 118.627 119.600 -0.973 RESID 29 (I): HA 3.661 3.661 3.573 0.088 RESID 29 (I): CA 63.131 63.131 65.467 -2.336 RESID 29 (I): CB 34.769 34.769 37.351 -2.582 RESID 29 (I): H 8.527 8.527 8.291 0.236 RESID 30 (A): N 120.541 120.541 121.873 -1.332 RESID 30 (A): HA 3.973 3.973 3.908 0.065 RESID 30 (A): CA 53.382 53.382 55.601 -2.219 RESID 30 (A): CB 15.554 15.554 17.991 -2.437 RESID 30 (A): H 8.645 8.645 8.113 0.532 RESID 31 (T): N 113.932 113.932 115.833 -1.901 RESID 31 (T): HA 3.775 3.775 3.936 -0.161 RESID 31 (T): CA 66.027 66.027 66.331 -0.303 RESID 31 (T): CB 65.255 65.255 68.251 -2.996 RESID 31 (T): H 8.238 8.238 8.240 -0.002 RESID 32 (V): N 120.206 120.206 121.357 -1.151 RESID 32 (V): HA 3.609 3.609 3.649 -0.040 RESID 32 (V): CA 64.669 64.669 66.662 -1.993 RESID 32 (V): CB 28.895 28.895 31.184 -2.289 RESID 32 (V): H 8.324 8.324 8.030 0.294 RESID 33 (I): N 121.976 121.976 119.849 2.127 RESID 33 (I): HA 3.657 3.657 3.733 -0.076 RESID 33 (I): CA 63.841 63.841 65.336 -1.495 RESID 33 (I): CB 34.915 34.915 37.630 -2.715 RESID 33 (I): H 8.520 8.520 8.005 0.515 RESID 34 (V): N 119.099 119.099 120.487 -1.388 RESID 34 (V): HA 3.638 3.638 3.544 0.094 RESID 34 (V): CA 65.678 65.678 67.344 -1.666 RESID 34 (V): CB 28.816 28.816 31.676 -2.860 RESID 34 (V): H 8.539 8.539 7.892 0.647 RESID 35 (I): N 117.727 117.727 119.596 -1.869 RESID 35 (I): HA 3.666 3.666 3.594 0.072 RESID 35 (I): CA 63.336 63.336 65.514 -2.178 RESID 35 (I): CB 35.060 35.060 37.482 -2.422 RESID 35 (I): H 8.690 8.690 8.331 0.359 RESID 36 (T): N 116.743 116.743 115.484 1.259 RESID 36 (T): HA 3.776 3.776 3.953 -0.177 RESID 36 (T): CA 66.196 66.196 65.927 0.269 RESID 36 (T): CB 65.191 65.191 68.607 -3.416 RESID 36 (T): H 8.267 8.267 8.291 -0.024 RESID 37 (L): N 120.103 120.103 123.009 -2.906 RESID 37 (L): HA 4.122 4.122 4.043 0.079 RESID 37 (L): CA 56.069 56.069 57.816 -1.747 RESID 37 (L): CB 39.675 39.675 41.533 -1.858 RESID 37 (L): H 8.439 8.439 8.006 0.433 RESID 38 (V): N 117.700 117.700 118.306 -0.606 RESID 38 (V): HA 3.722 3.722 3.510 0.212 RESID 38 (V): CA 64.267 64.267 66.933 -2.666 RESID 38 (V): CB 28.942 28.942 31.425 -2.483 RESID 38 (V): H 8.470 8.470 8.179 0.291 RESID 39 (M): N 117.431 117.431 115.522 1.909 RESID 39 (M): HA 4.351 4.351 4.302 0.049 RESID 39 (M): CA 55.609 55.609 58.147 -2.538 RESID 39 (M): CB 29.560 29.560 32.447 -2.887 RESID 39 (M): H 8.513 8.513 7.903 0.610 RESID 40 (L): N 117.760 117.760 120.363 -2.603 RESID 40 (L): HA 4.329 4.329 4.019 0.310 RESID 40 (L): CA 54.309 54.309 57.707 -3.398 RESID 40 (L): CB 39.694 39.694 41.380 -1.686 RESID 40 (L): H 8.399 8.399 8.140 0.259 RESID 41 (K): N 117.042 117.042 116.203 0.839 RESID 41 (K): HA 4.343 4.343 4.089 0.254 RESID 41 (K): CA 54.375 54.375 58.717 -4.341 RESID 41 (K): CB 30.149 30.149 32.965 -2.816 RESID 41 (K): H 7.928 7.928 7.661 0.267 RESID 42 (K): N 119.285 119.285 115.603 3.682 RESID 42 (K): HA 4.411 4.411 4.292 0.119 RESID 42 (K): CA 53.997 53.997 56.691 -2.694 RESID 42 (K): CB 30.417 30.417 33.490 -3.073 RESID 42 (K): H 8.056 8.056 7.650 0.406 N HA C CA CB H RESID 3 (Q): 0.216 -0.211 ----- -1.326 -3.217 0.052 RESID 4 (K): 0.211 -0.305 ----- -1.214 -2.976 0.639 RESID 5 (L): -2.420 0.197 ----- -3.210 -1.921 0.185 RESID 6 (V): -0.095 0.189 ----- -4.187 -1.613 -0.287 RESID 7 (F): -0.943 0.325 ----- -4.721 -2.619 -0.073 RESID 8 (F): 0.101 0.525 ----- -3.931 -1.546 0.159 RESID 9 (A): 0.048 0.106 ----- -3.217 -1.869 -0.203 RESID 10 (E): -2.910 0.144 ----- -3.618 -3.492 0.179 RESID 11 (D): -0.635 0.373 ----- -4.286 ----- 0.202 RESID 12 (V): 1.823 -0.142 ----- -2.133 -2.580 -0.093 RESID 13 (G): -3.426 ----- ----- -2.158 ----- 0.503 RESID 14 (S): -2.246 0.165 ----- -2.542 -1.034 -0.198 RESID 15 (N): -5.456 0.042 ----- -2.769 -3.153 -0.350 RESID 16 (K): -4.229 -0.163 ----- -1.419 -2.672 0.059 RESID 17 (G): -0.615 ----- ----- -1.879 ----- 0.472 RESID 18 (A): -2.470 0.161 ----- -3.058 -2.045 0.253 RESID 19 (I): -2.856 0.163 ----- -1.866 -1.752 0.334 RESID 20 (I): -0.428 0.218 ----- -3.436 -2.475 0.775 RESID 21 (G): -0.796 ----- ----- -1.647 ----- 0.357 RESID 22 (L): -2.152 0.130 ----- -2.052 -2.454 -0.073 RESID 23 (M): -0.861 0.024 ----- -1.616 -1.399 0.128 RESID 24 (V): -0.532 -0.102 ----- -1.698 -1.639 0.035 RESID 25 (G): -1.397 ----- ----- -2.051 ----- 0.561 RESID 26 (G): -2.254 ----- ----- -1.865 ----- 0.736 RESID 27 (V): -1.975 0.067 ----- -2.671 -2.947 0.251 RESID 28 (V): 2.399 -0.020 ----- -1.609 -2.382 0.891 RESID 29 (I): -0.973 0.088 ----- -2.336 -2.582 0.236 RESID 30 (A): -1.332 0.065 ----- -2.219 -2.437 0.532 RESID 31 (T): -1.901 -0.161 ----- -0.303 -2.996 -0.002 RESID 32 (V): -1.151 -0.040 ----- -1.993 -2.289 0.294 RESID 33 (I): 2.127 -0.076 ----- -1.495 -2.715 0.515 RESID 34 (V): -1.388 0.094 ----- -1.666 -2.860 0.647 RESID 35 (I): -1.869 0.072 ----- -2.178 -2.422 0.359 RESID 36 (T): 1.259 -0.177 ----- 0.269 -3.416 -0.024 RESID 37 (L): -2.906 0.079 ----- -1.747 -1.858 0.433 RESID 38 (V): -0.606 0.212 ----- -2.666 -2.483 0.291 RESID 39 (M): 1.909 0.049 ----- -2.538 -2.887 0.610 RESID 40 (L): -2.603 0.310 ----- -3.398 -1.686 0.259 RESID 41 (K): 0.839 0.254 ----- -4.341 -2.816 0.267 RESID 42 (K): 3.682 0.119 ----- -2.694 -3.073 0.406 DATA CS_STAT_INFO N RMS: 2.065 ppm Count: 41 Average Difference: 0.925 +/- 1.869 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 46 Average Difference: -0.076 +/- 0.166 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: 2.597 ppm Count: 41 Average Difference: 2.379 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 2.495 ppm Count: 34 Average Difference: 2.421 +/- 0.615 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 41 Average Difference: -0.269 +/- 0.304 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.055 116.055 114.828 1.227 RESID 2 (S): HA 4.722 4.722 4.478 0.244 RESID 2 (S): CA 56.168 56.168 58.351 -2.183 RESID 2 (S): H 8.902 8.902 8.335 0.567 RESID 3 (Q): N 123.740 123.740 119.624 4.116 RESID 3 (Q): HA 4.329 4.329 4.547 -0.218 RESID 3 (Q): CA 54.674 54.674 55.784 -1.110 RESID 3 (Q): CB 26.279 26.279 29.633 -3.354 RESID 3 (Q): H 8.817 8.817 8.427 0.390 RESID 4 (K): N 120.182 120.182 119.370 0.812 RESID 4 (K): HA 4.286 4.286 4.386 -0.100 RESID 4 (K): CA 55.656 55.656 57.173 -1.517 RESID 4 (K): CB 30.427 30.427 32.894 -2.467 RESID 4 (K): H 8.442 8.442 8.222 0.220 RESID 5 (L): N 119.225 119.225 121.041 -1.816 RESID 5 (L): HA 4.333 4.333 4.399 -0.066 RESID 5 (L): CA 54.479 54.479 57.681 -3.202 RESID 5 (L): CB 39.457 39.457 41.873 -2.416 RESID 5 (L): H 8.181 8.181 8.113 0.068 RESID 6 (V): N 118.118 118.118 118.343 -0.225 RESID 6 (V): HA 3.859 3.859 3.626 0.234 RESID 6 (V): CA 62.483 62.483 66.396 -3.913 RESID 6 (V): CB 29.618 29.618 31.596 -1.978 RESID 6 (V): H 7.749 7.749 7.784 -0.035 RESID 7 (F): N 119.494 119.494 120.405 -0.911 RESID 7 (F): HA 4.511 4.511 4.029 0.482 RESID 7 (F): CA 57.016 57.016 61.371 -4.356 RESID 7 (F): CB 36.183 36.183 39.019 -2.836 RESID 7 (F): H 7.989 7.989 7.807 0.182 RESID 8 (F): N 118.388 118.388 117.721 0.667 RESID 8 (F): HA 4.445 4.445 4.027 0.418 RESID 8 (F): CA 57.437 57.437 61.279 -3.842 RESID 8 (F): CB 36.634 36.634 38.071 -1.437 RESID 8 (F): H 8.031 8.031 7.622 0.409 RESID 9 (A): N 120.899 120.899 122.236 -1.337 RESID 9 (A): HA 4.066 4.066 3.965 0.101 RESID 9 (A): CA 52.027 52.027 55.488 -3.461 RESID 9 (A): CB 16.190 16.190 18.176 -1.986 RESID 9 (A): H 8.246 8.246 8.457 -0.211 RESID 10 (E): N 115.098 115.098 116.913 -1.815 RESID 10 (E): HA 4.239 4.239 4.055 0.184 RESID 10 (E): CA 55.032 55.032 58.518 -3.486 RESID 10 (E): CB 26.033 26.033 29.475 -3.442 RESID 10 (E): H 8.167 8.167 8.264 -0.097 RESID 11 (D): N 118.059 118.059 120.677 -2.618 RESID 11 (D): HA 4.711 4.711 4.280 0.431 RESID 11 (D): CA 52.033 52.033 56.353 -4.320 RESID 11 (D): H 8.174 8.174 7.815 0.359 RESID 12 (V): N 116.474 116.474 118.901 -2.427 RESID 12 (V): HA 4.059 4.059 3.896 0.163 RESID 12 (V): CA 61.057 61.057 63.518 -2.461 RESID 12 (V): CB 29.513 29.513 32.522 -3.009 RESID 12 (V): H 7.846 7.846 8.054 -0.208 RESID 13 (G): N 107.383 107.383 106.521 0.862 RESID 13 (G): CA 43.545 43.545 44.787 -1.242 RESID 13 (G): H 8.163 8.163 7.575 0.588 RESID 14 (S): N 113.723 113.723 116.680 -2.957 RESID 14 (S): HA 4.567 4.567 4.517 0.050 RESID 14 (S): CA 56.065 56.065 58.327 -2.262 RESID 14 (S): CB 61.566 61.566 63.505 -1.939 RESID 14 (S): H 8.031 8.031 8.486 -0.455 RESID 15 (N): N 120.384 120.384 119.687 0.697 RESID 15 (N): HA 4.889 4.889 4.643 0.246 RESID 15 (N): CA 51.205 51.205 55.207 -4.002 RESID 15 (N): CB 36.680 36.680 38.461 -1.781 RESID 15 (N): H 8.334 8.334 8.590 -0.256 RESID 16 (K): N 121.348 121.348 115.503 5.845 RESID 16 (K): HA 4.159 4.159 3.890 0.269 RESID 16 (K): CA 56.438 56.438 58.773 -2.335 RESID 16 (K): CB 30.170 30.170 30.181 -0.011 RESID 16 (K): H 8.610 8.610 8.282 0.328 RESID 17 (G): N 106.755 106.755 107.924 -1.169 RESID 17 (G): CA 44.775 44.775 47.050 -2.275 RESID 17 (G): H 8.620 8.620 8.487 0.133 RESID 18 (A): N 122.574 122.574 124.925 -2.351 RESID 18 (A): HA 4.200 4.200 4.045 0.155 RESID 18 (A): CA 52.412 52.412 55.084 -2.671 RESID 18 (A): CB 16.212 16.212 18.416 -2.204 RESID 18 (A): H 8.099 8.099 7.720 0.379 RESID 19 (I): N 116.264 116.264 119.980 -3.716 RESID 19 (I): HA 3.898 3.898 3.602 0.296 RESID 19 (I): CA 61.770 61.770 64.956 -3.186 RESID 19 (I): CB 35.134 35.134 37.571 -2.437 RESID 19 (I): H 7.899 7.899 7.997 -0.098 RESID 20 (I): N 119.344 119.344 119.673 -0.329 RESID 20 (I): HA 3.839 3.839 3.570 0.269 RESID 20 (I): CA 62.615 62.615 66.095 -3.480 RESID 20 (I): CB 34.972 34.972 37.424 -2.452 RESID 20 (I): H 8.210 8.210 7.948 0.262 RESID 21 (G): N 106.546 106.546 107.639 -1.093 RESID 21 (G): CA 45.299 45.299 47.020 -1.721 RESID 21 (G): H 8.531 8.531 8.241 0.290 RESID 22 (L): N 120.869 120.869 123.517 -2.648 RESID 22 (L): HA 4.122 4.122 4.110 0.012 RESID 22 (L): CA 55.894 55.894 58.067 -2.173 RESID 22 (L): CB 39.708 39.708 41.550 -1.842 RESID 22 (L): H 8.310 8.310 8.449 -0.139 RESID 23 (M): N 117.191 117.191 118.431 -1.240 RESID 23 (M): HA 4.167 4.167 4.159 0.008 RESID 23 (M): CA 56.961 56.961 58.223 -1.262 RESID 23 (M): CB 30.421 30.421 31.654 -1.233 RESID 23 (M): H 8.263 8.263 8.159 0.104 RESID 24 (V): N 117.660 117.660 117.985 -0.325 RESID 24 (V): HA 3.601 3.601 3.705 -0.104 RESID 24 (V): CA 64.681 64.681 66.755 -2.074 RESID 24 (V): CB 28.867 28.867 30.419 -1.552 RESID 24 (V): H 8.682 8.682 8.744 -0.062 RESID 25 (G): N 106.038 106.038 107.612 -1.574 RESID 25 (G): CA 45.063 45.063 47.109 -2.046 RESID 25 (G): H 8.774 8.774 8.257 0.517 RESID 26 (G): N 108.191 108.191 110.346 -2.155 RESID 26 (G): CA 44.968 44.968 46.827 -1.859 RESID 26 (G): H 8.806 8.806 8.038 0.768 RESID 27 (V): N 120.729 120.729 122.742 -2.013 RESID 27 (V): HA 3.697 3.697 3.600 0.097 RESID 27 (V): CA 64.557 64.557 66.871 -2.314 RESID 27 (V): CB 28.836 28.836 31.654 -2.818 RESID 27 (V): H 8.280 8.280 8.085 0.195 RESID 28 (V): N 122.275 122.275 120.158 2.117 RESID 28 (V): HA 3.563 3.563 3.539 0.024 RESID 28 (V): CA 65.280 65.280 66.904 -1.624 RESID 28 (V): CB 28.839 28.839 31.649 -2.811 RESID 28 (V): H 8.577 8.577 7.711 0.866 RESID 29 (I): N 118.627 118.627 119.214 -0.587 RESID 29 (I): HA 3.661 3.661 3.558 0.103 RESID 29 (I): CA 63.131 63.131 65.350 -2.219 RESID 29 (I): CB 34.769 34.769 37.449 -2.680 RESID 29 (I): H 8.527 8.527 8.143 0.384 RESID 30 (A): N 120.541 120.541 121.788 -1.247 RESID 30 (A): HA 3.973 3.973 3.894 0.079 RESID 30 (A): CA 53.382 53.382 55.567 -2.185 RESID 30 (A): CB 15.554 15.554 17.955 -2.401 RESID 30 (A): H 8.645 8.645 8.040 0.605 RESID 31 (T): N 113.932 113.932 116.193 -2.261 RESID 31 (T): HA 3.775 3.775 3.857 -0.082 RESID 31 (T): CA 66.027 66.027 67.615 -1.587 RESID 31 (T): CB 65.255 65.255 68.665 -3.410 RESID 31 (T): H 8.238 8.238 8.257 -0.019 RESID 32 (V): N 120.206 120.206 121.274 -1.068 RESID 32 (V): HA 3.609 3.609 3.643 -0.034 RESID 32 (V): CA 64.669 64.669 66.667 -1.998 RESID 32 (V): CB 28.895 28.895 30.860 -1.965 RESID 32 (V): H 8.324 8.324 8.057 0.267 RESID 33 (I): N 121.976 121.976 120.715 1.261 RESID 33 (I): HA 3.657 3.657 3.844 -0.187 RESID 33 (I): CA 63.841 63.841 63.775 0.066 RESID 33 (I): CB 34.915 34.915 36.474 -1.559 RESID 33 (I): H 8.520 8.520 8.129 0.391 RESID 34 (V): N 119.099 119.099 120.787 -1.688 RESID 34 (V): HA 3.638 3.638 3.588 0.050 RESID 34 (V): CA 65.678 65.678 67.242 -1.564 RESID 34 (V): CB 28.816 28.816 31.665 -2.849 RESID 34 (V): H 8.539 8.539 8.197 0.342 RESID 35 (I): N 117.727 117.727 119.727 -2.000 RESID 35 (I): HA 3.666 3.666 3.724 -0.058 RESID 35 (I): CA 63.336 63.336 64.247 -0.911 RESID 35 (I): CB 35.060 35.060 36.482 -1.422 RESID 35 (I): H 8.690 8.690 8.584 0.106 RESID 36 (T): N 116.743 116.743 115.574 1.169 RESID 36 (T): HA 3.776 3.776 4.010 -0.234 RESID 36 (T): CA 66.196 66.196 66.058 0.138 RESID 36 (T): CB 65.191 65.191 68.668 -3.477 RESID 36 (T): H 8.267 8.267 8.267 -0.000 RESID 37 (L): N 120.103 120.103 122.710 -2.607 RESID 37 (L): HA 4.122 4.122 4.059 0.063 RESID 37 (L): CA 56.069 56.069 57.926 -1.857 RESID 37 (L): CB 39.675 39.675 41.623 -1.948 RESID 37 (L): H 8.439 8.439 8.253 0.186 RESID 38 (V): N 117.700 117.700 118.900 -1.200 RESID 38 (V): HA 3.722 3.722 3.548 0.174 RESID 38 (V): CA 64.267 64.267 66.688 -2.421 RESID 38 (V): CB 28.942 28.942 31.862 -2.920 RESID 38 (V): H 8.470 8.470 8.232 0.238 RESID 39 (M): N 117.431 117.431 118.382 -0.951 RESID 39 (M): HA 4.351 4.351 4.023 0.328 RESID 39 (M): CA 55.609 55.609 58.221 -2.612 RESID 39 (M): CB 29.560 29.560 32.179 -2.619 RESID 39 (M): H 8.513 8.513 8.200 0.313 RESID 40 (L): N 117.760 117.760 120.150 -2.390 RESID 40 (L): HA 4.329 4.329 4.064 0.265 RESID 40 (L): CA 54.309 54.309 57.569 -3.260 RESID 40 (L): CB 39.694 39.694 41.930 -2.236 RESID 40 (L): H 8.399 8.399 8.147 0.252 RESID 41 (K): N 117.042 117.042 118.381 -1.339 RESID 41 (K): HA 4.343 4.343 4.061 0.282 RESID 41 (K): CA 54.375 54.375 58.647 -4.272 RESID 41 (K): CB 30.149 30.149 32.755 -2.606 RESID 41 (K): H 7.928 7.928 7.568 0.360 RESID 42 (K): N 119.285 119.285 113.414 5.871 RESID 42 (K): HA 4.411 4.411 4.451 -0.040 RESID 42 (K): CA 53.997 53.997 56.344 -2.347 RESID 42 (K): CB 30.417 30.417 34.600 -4.184 RESID 42 (K): H 8.056 8.056 7.805 0.251 N HA C CA CB H RESID 3 (Q): 4.116 -0.218 ----- -1.110 -3.354 0.390 RESID 4 (K): 0.812 -0.100 ----- -1.517 -2.467 0.220 RESID 5 (L): -1.816 -0.066 ----- -3.202 -2.416 0.068 RESID 6 (V): -0.225 0.234 ----- -3.913 -1.978 -0.035 RESID 7 (F): -0.911 0.482 ----- -4.356 -2.836 0.182 RESID 8 (F): 0.667 0.418 ----- -3.842 -1.437 0.409 RESID 9 (A): -1.337 0.101 ----- -3.461 -1.986 -0.211 RESID 10 (E): -1.815 0.184 ----- -3.486 -3.442 -0.097 RESID 11 (D): -2.618 0.431 ----- -4.320 ----- 0.359 RESID 12 (V): -2.427 0.163 ----- -2.461 -3.009 -0.208 RESID 13 (G): 0.862 ----- ----- -1.242 ----- 0.588 RESID 14 (S): -2.957 0.050 ----- -2.262 -1.939 -0.455 RESID 15 (N): 0.697 0.246 ----- -4.002 -1.781 -0.256 RESID 16 (K): 5.845 0.269 ----- -2.335 -0.011 0.328 RESID 17 (G): -1.169 ----- ----- -2.275 ----- 0.133 RESID 18 (A): -2.351 0.155 ----- -2.671 -2.204 0.379 RESID 19 (I): -3.716 0.296 ----- -3.186 -2.437 -0.098 RESID 20 (I): -0.329 0.269 ----- -3.480 -2.452 0.262 RESID 21 (G): -1.093 ----- ----- -1.721 ----- 0.290 RESID 22 (L): -2.648 0.012 ----- -2.173 -1.842 -0.139 RESID 23 (M): -1.240 0.008 ----- -1.262 -1.233 0.104 RESID 24 (V): -0.325 -0.104 ----- -2.074 -1.552 -0.062 RESID 25 (G): -1.574 ----- ----- -2.046 ----- 0.517 RESID 26 (G): -2.155 ----- ----- -1.859 ----- 0.768 RESID 27 (V): -2.013 0.097 ----- -2.314 -2.818 0.195 RESID 28 (V): 2.117 0.024 ----- -1.624 -2.811 0.866 RESID 29 (I): -0.587 0.103 ----- -2.219 -2.680 0.384 RESID 30 (A): -1.247 0.079 ----- -2.185 -2.401 0.605 RESID 31 (T): -2.261 -0.082 ----- -1.587 -3.410 -0.019 RESID 32 (V): -1.068 -0.034 ----- -1.998 -1.965 0.267 RESID 33 (I): 1.261 -0.187 ----- 0.066 -1.559 0.391 RESID 34 (V): -1.688 0.050 ----- -1.564 -2.849 0.342 RESID 35 (I): -2.000 -0.058 ----- -0.911 -1.422 0.106 RESID 36 (T): 1.169 -0.234 ----- 0.138 -3.477 -0.000 RESID 37 (L): -2.607 0.063 ----- -1.857 -1.948 0.186 RESID 38 (V): -1.200 0.174 ----- -2.421 -2.920 0.238 RESID 39 (M): -0.951 0.328 ----- -2.612 -2.619 0.313 RESID 40 (L): -2.390 0.265 ----- -3.260 -2.236 0.252 RESID 41 (K): -1.339 0.282 ----- -4.272 -2.606 0.360 RESID 42 (K): 5.871 -0.040 ----- -2.347 -4.184 0.251 DATA CS_STAT_INFO N RMS: 2.215 ppm Count: 41 Average Difference: 0.620 +/- 2.152 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 46 Average Difference: -0.108 +/- 0.180 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: 2.606 ppm Count: 41 Average Difference: 2.376 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 2.488 ppm Count: 34 Average Difference: 2.361 +/- 0.797 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 41 Average Difference: -0.213 +/- 0.280 ppm