For BMRB entry 25568: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 120.616 1.032 RESID 2 (E): HA 4.501 4.501 4.602 -0.101 RESID 2 (E): C 173.747 173.747 175.674 -1.927 RESID 2 (E): CA 56.086 56.086 56.072 0.014 RESID 2 (E): CB 30.592 30.592 30.576 0.016 RESID 2 (E): H 8.802 8.802 8.556 0.246 RESID 3 (C): N 119.267 119.267 117.528 1.739 RESID 3 (C): HA 4.568 4.568 4.796 -0.228 RESID 3 (C): C 171.833 171.833 174.785 -2.952 RESID 3 (C): CA 54.337 54.337 57.430 -3.093 RESID 3 (C): CB 41.809 41.809 29.656 12.153 RESID 3 (C): H 8.252 8.252 8.267 -0.015 RESID 4 (G): N 107.188 107.188 107.700 -0.512 RESID 4 (G): CA 46.766 46.766 45.505 1.261 RESID 4 (G): H 8.642 8.642 8.465 0.177 RESID 5 (K): N 124.281 124.281 116.624 7.657 RESID 5 (K): HA 3.978 3.978 4.087 -0.109 RESID 5 (K): C 172.710 172.710 174.271 -1.561 RESID 5 (K): CA 54.483 54.483 54.815 -0.332 RESID 5 (K): CB 32.688 32.688 34.232 -1.544 RESID 5 (K): H 5.250 5.250 7.940 -2.690 RESID 6 (F): N 119.437 119.437 120.506 -1.069 RESID 6 (F): HA 4.077 4.077 4.325 -0.248 RESID 6 (F): C 174.609 174.609 175.833 -1.224 RESID 6 (F): CA 59.363 59.363 59.471 -0.108 RESID 6 (F): CB 38.968 38.968 39.351 -0.383 RESID 6 (F): H 8.141 8.141 8.204 -0.063 RESID 7 (M): N 118.789 118.789 120.455 -1.666 RESID 7 (M): HA 2.968 2.968 2.834 0.134 RESID 7 (M): C 174.035 174.035 174.150 -0.115 RESID 7 (M): CA 58.125 58.125 56.183 1.942 RESID 7 (M): CB 29.062 29.062 29.909 -0.847 RESID 7 (M): H 9.152 9.152 8.248 0.904 RESID 8 (W): N 122.588 122.588 120.304 2.284 RESID 8 (W): HA 4.626 4.626 4.690 -0.064 RESID 8 (W): C 174.497 174.497 176.162 -1.665 RESID 8 (W): CA 57.397 57.397 54.817 2.580 RESID 8 (W): CB 28.697 28.697 30.152 -1.455 RESID 8 (W): H 8.796 8.796 7.469 1.327 RESID 9 (K): N 121.982 121.982 123.976 -1.994 RESID 9 (K): HA 4.639 4.639 4.590 0.049 RESID 9 (K): C 173.588 173.588 176.618 -3.030 RESID 9 (K): CA 57.251 57.251 58.171 -0.920 RESID 9 (K): CB 32.559 32.559 32.772 -0.213 RESID 9 (K): H 8.289 8.289 8.674 -0.385 RESID 10 (C): N 115.637 115.637 118.647 -3.010 RESID 10 (C): HA 5.000 5.000 4.872 0.128 RESID 10 (C): C 170.732 170.732 174.240 -3.508 RESID 10 (C): CA 53.609 53.609 57.101 -3.492 RESID 10 (C): CB 47.345 47.345 30.150 17.195 RESID 10 (C): H 8.131 8.131 8.529 -0.398 RESID 11 (K): N 119.567 119.567 121.891 -2.324 RESID 11 (K): HA 4.429 4.429 4.307 0.122 RESID 11 (K): C 174.737 174.737 175.985 -1.248 RESID 11 (K): CA 57.470 57.470 57.583 -0.113 RESID 11 (K): CB 34.015 34.015 33.033 0.982 RESID 11 (K): H 9.543 9.543 8.982 0.560 RESID 12 (N): N 115.051 115.051 114.543 0.508 RESID 12 (N): HA 4.723 4.723 4.838 -0.115 RESID 12 (N): C 174.896 174.896 175.050 -0.154 RESID 12 (N): CA 52.079 52.079 52.821 -0.742 RESID 12 (N): CB 40.935 40.935 40.906 0.029 RESID 12 (N): H 8.125 8.125 7.569 0.556 RESID 13 (S): N 117.741 117.741 115.066 2.675 RESID 13 (S): HA 4.116 4.116 4.510 -0.394 RESID 13 (S): C 173.269 173.269 175.432 -2.163 RESID 13 (S): CA 63.151 63.151 59.854 3.297 RESID 13 (S): CB 62.968 62.968 63.577 -0.609 RESID 13 (S): H 9.317 9.317 8.765 0.552 RESID 14 (N): N 119.511 119.511 118.533 0.978 RESID 14 (N): HA 4.648 4.648 4.625 0.023 RESID 14 (N): C 174.242 174.242 176.050 -1.808 RESID 14 (N): CA 55.139 55.139 54.738 0.401 RESID 14 (N): CB 37.439 37.439 37.975 -0.536 RESID 14 (N): H 8.579 8.579 8.311 0.268 RESID 15 (D): N 116.823 116.823 119.523 -2.700 RESID 15 (D): HA 4.687 4.687 4.628 0.059 RESID 15 (D): C 175.614 175.614 176.081 -0.467 RESID 15 (D): CA 55.721 55.721 55.523 0.198 RESID 15 (D): CB 42.465 42.465 41.695 0.770 RESID 15 (D): H 7.797 7.797 7.784 0.013 RESID 16 (C): N 118.609 118.609 117.966 0.643 RESID 16 (C): HA 5.083 5.083 4.420 0.663 RESID 16 (C): C 172.327 172.327 175.980 -3.653 RESID 16 (C): CA 53.682 53.682 60.228 -6.546 RESID 16 (C): CB 41.809 41.809 27.361 14.448 RESID 16 (C): H 7.816 7.816 7.669 0.147 RESID 17 (C): N 120.994 120.994 125.270 -4.276 RESID 17 (C): HA 4.511 4.511 4.331 0.180 RESID 17 (C): C 170.811 170.811 175.080 -4.269 RESID 17 (C): CA 54.483 54.483 60.744 -6.261 RESID 17 (C): CB 40.134 40.134 27.338 12.796 RESID 17 (C): H 9.560 9.560 8.592 0.968 RESID 18 (K): N 118.089 118.089 119.018 -0.929 RESID 18 (K): HA 4.052 4.052 4.382 -0.330 RESID 18 (K): C 174.322 174.322 175.054 -0.732 RESID 18 (K): CA 58.562 58.562 56.201 2.361 RESID 18 (K): CB 32.631 32.631 33.882 -1.251 RESID 18 (K): H 8.004 8.004 7.605 0.399 RESID 19 (D): N 116.375 116.375 119.921 -3.546 RESID 19 (D): HA 4.295 4.295 4.384 -0.089 RESID 19 (D): C 172.790 172.790 174.534 -1.744 RESID 19 (D): CA 56.741 56.741 55.401 1.339 RESID 19 (D): CB 38.677 38.677 39.922 -1.245 RESID 19 (D): H 8.715 8.715 8.620 0.095 RESID 20 (L): N 120.437 120.437 117.504 2.933 RESID 20 (L): HA 5.229 5.229 5.019 0.210 RESID 20 (L): C 173.971 173.971 176.501 -2.530 RESID 20 (L): CA 54.920 54.920 53.138 1.782 RESID 20 (L): CB 44.577 44.577 45.556 -0.979 RESID 20 (L): H 8.286 8.286 7.489 0.797 RESID 21 (V): N 112.441 112.441 115.963 -3.522 RESID 21 (V): HA 4.579 4.579 4.509 0.070 RESID 21 (V): C 172.790 172.790 175.095 -2.305 RESID 21 (V): CA 58.999 58.999 60.922 -1.923 RESID 21 (V): CB 35.836 35.836 34.753 1.083 RESID 21 (V): H 9.324 9.324 8.530 0.794 RESID 22 (C): N 121.656 121.656 126.781 -5.125 RESID 22 (C): HA 4.806 4.806 4.593 0.213 RESID 22 (C): C 173.348 173.348 175.468 -2.120 RESID 22 (C): CA 54.629 54.629 60.014 -5.385 RESID 22 (C): CB 39.843 39.843 25.350 14.493 RESID 22 (C): H 8.806 8.806 8.821 -0.015 RESID 23 (S): N 124.577 124.577 124.239 0.338 RESID 23 (S): HA 4.397 4.397 4.797 -0.400 RESID 23 (S): C 175.215 175.215 174.266 0.949 RESID 23 (S): CA 58.271 58.271 57.233 1.038 RESID 23 (S): CB 63.442 63.442 65.433 -1.991 RESID 23 (S): H 8.391 8.391 8.268 0.123 RESID 24 (S): N 126.697 126.697 122.806 3.891 RESID 24 (S): HA 4.129 4.129 4.204 -0.075 RESID 24 (S): C 172.950 172.950 175.294 -2.344 RESID 24 (S): CA 60.747 60.747 60.351 0.396 RESID 24 (S): CB 62.430 62.430 63.209 -0.779 RESID 24 (S): H 9.050 9.050 8.900 0.150 RESID 25 (R): N 120.375 120.375 120.702 -0.327 RESID 25 (R): HA 3.867 3.867 3.937 -0.070 RESID 25 (R): C 175.662 175.662 176.419 -0.757 RESID 25 (R): CA 57.542 57.542 57.555 -0.013 RESID 25 (R): CB 30.592 30.592 29.786 0.806 RESID 25 (R): H 7.499 7.499 7.918 -0.419 RESID 26 (W): N 115.667 115.667 117.868 -2.201 RESID 26 (W): HA 4.168 4.168 4.209 -0.041 RESID 26 (W): C 173.077 173.077 174.893 -1.816 RESID 26 (W): CA 56.158 56.158 56.010 0.148 RESID 26 (W): CB 28.553 28.553 29.057 -0.504 RESID 26 (W): H 7.098 7.098 7.224 -0.126 RESID 27 (K): N 112.484 112.484 112.943 -0.459 RESID 27 (K): HA 3.881 3.881 3.937 -0.056 RESID 27 (K): C 173.971 173.971 174.837 -0.866 RESID 27 (K): CA 56.287 56.287 57.420 -1.133 RESID 27 (K): CB 27.169 27.169 29.382 -2.213 RESID 27 (K): H 8.001 8.001 7.897 0.104 RESID 28 (W): N 110.998 110.998 113.836 -2.838 RESID 28 (W): HA 5.581 5.581 5.018 0.563 RESID 28 (W): C 175.710 175.710 174.972 0.738 RESID 28 (W): CA 55.284 55.284 55.311 -0.027 RESID 28 (W): CB 30.519 30.519 30.067 0.452 RESID 28 (W): H 6.947 6.947 7.627 -0.680 RESID 29 (C): N 121.176 121.176 121.539 -0.363 RESID 29 (C): HA 5.254 5.254 5.056 0.198 RESID 29 (C): C 173.157 173.157 175.072 -1.915 RESID 29 (C): CA 56.596 56.596 61.080 -4.484 RESID 29 (C): CB 41.518 41.518 26.223 15.295 RESID 29 (C): H 9.113 9.113 8.759 0.354 RESID 30 (V): N 117.187 117.187 120.700 -3.513 RESID 30 (V): HA 5.139 5.139 5.025 0.114 RESID 30 (V): C 173.269 173.269 174.769 -1.500 RESID 30 (V): CA 59.800 59.800 59.981 -0.181 RESID 30 (V): CB 35.909 35.909 35.310 0.599 RESID 30 (V): H 9.923 9.923 9.050 0.873 RESID 31 (L): N 120.354 120.354 124.636 -4.282 RESID 31 (L): HA 4.406 4.406 4.259 0.147 RESID 31 (L): C 176.285 176.285 177.507 -1.222 RESID 31 (L): CA 56.668 56.668 54.892 1.776 RESID 31 (L): CB 41.882 41.882 40.033 1.849 RESID 31 (L): H 8.331 8.331 8.722 -0.391 RESID 32 (A): N 124.391 124.391 129.762 -5.371 RESID 32 (A): HA 4.201 4.201 4.196 0.005 RESID 32 (A): C 175.758 175.758 177.390 -1.632 RESID 32 (A): CA 52.881 52.881 52.433 0.448 RESID 32 (A): CB 19.229 19.229 19.319 -0.090 RESID 32 (A): H 8.366 8.366 8.186 0.180 RESID 33 (S): N 115.562 115.562 116.832 -1.270 RESID 33 (S): HA 4.763 4.763 4.665 0.098 RESID 33 (S): CA 56.062 56.062 56.598 -0.536 RESID 33 (S): CB 63.765 63.765 63.924 -0.159 RESID 33 (S): H 8.188 8.188 8.317 -0.129 RESID 34 (P): HA 4.387 4.387 4.503 -0.116 RESID 34 (P): C 173.907 173.907 176.363 -2.456 RESID 34 (P): CA 63.667 63.667 64.452 -0.785 RESID 34 (P): CB 31.736 31.736 32.211 -0.474 N HA C CA CB H RESID 3 (C): 1.739 -0.228 -2.952 -3.093 12.153 -0.015 RESID 4 (G): -0.512 ----- ----- 1.261 ----- 0.177 RESID 5 (K): 7.657 -0.109 -1.561 -0.332 -1.544 -2.690 RESID 6 (F): -1.069 -0.248 -1.224 -0.108 -0.383 -0.063 RESID 7 (M): -1.666 0.134 -0.115 1.942 -0.847 0.904 RESID 8 (W): 2.284 -0.064 -1.665 2.580 -1.455 1.327 RESID 9 (K): -1.994 0.049 -3.030 -0.920 -0.213 -0.385 RESID 10 (C): -3.010 0.128 -3.508 -3.492 17.195 -0.398 RESID 11 (K): -2.324 0.122 -1.248 -0.113 0.982 0.560 RESID 12 (N): 0.508 -0.115 -0.154 -0.742 0.029 0.556 RESID 13 (S): 2.675 -0.394 -2.163 3.297 -0.609 0.552 RESID 14 (N): 0.978 0.023 -1.808 0.401 -0.536 0.268 RESID 15 (D): -2.700 0.059 -0.467 0.198 0.770 0.013 RESID 16 (C): 0.643 0.663 -3.653 -6.546 14.448 0.147 RESID 17 (C): -4.276 0.180 -4.269 -6.261 12.796 0.968 RESID 18 (K): -0.929 -0.330 -0.732 2.361 -1.251 0.399 RESID 19 (D): -3.546 -0.089 -1.744 1.339 -1.245 0.095 RESID 20 (L): 2.933 0.210 -2.530 1.782 -0.979 0.797 RESID 21 (V): -3.522 0.070 -2.305 -1.923 1.083 0.794 RESID 22 (C): -5.125 0.213 -2.120 -5.385 14.493 -0.015 RESID 23 (S): 0.338 -0.400 0.949 1.038 -1.991 0.123 RESID 24 (S): 3.891 -0.075 -2.344 0.396 -0.779 0.150 RESID 25 (R): -0.327 -0.070 -0.757 -0.013 0.806 -0.419 RESID 26 (W): -2.201 -0.041 -1.816 0.148 -0.504 -0.126 RESID 27 (K): -0.459 -0.056 -0.866 -1.133 -2.213 0.104 RESID 28 (W): -2.838 0.563 0.738 -0.027 0.452 -0.680 RESID 29 (C): -0.363 0.198 -1.915 -4.484 15.295 0.354 RESID 30 (V): -3.513 0.114 -1.500 -0.181 0.599 0.873 RESID 31 (L): -4.282 0.147 -1.222 1.776 1.849 -0.391 RESID 32 (A): -5.371 0.005 -1.632 0.448 -0.090 0.180 RESID 33 (S): -1.270 0.098 ----- -0.536 -0.159 -0.129 RESID 34 (P): ----- -0.116 -2.456 -0.785 -0.474 ----- DATA CS_STAT_INFO N RMS: 2.933 ppm Count: 32 Average Difference: 0.832 +/- 2.858 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 34 Average Difference: -0.007 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 2.043 ppm Count: 31 Average Difference: 1.677 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 2.453 ppm Count: 33 Average Difference: 0.518 +/- 2.435 ppm DATA CS_STAT_INFO CB RMS: 6.343 ppm Count: 32 Average Difference: -2.428 +/- 5.953 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 32 Average Difference: -0.134 +/- 0.692 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 120.902 0.746 RESID 2 (E): HA 4.501 4.501 4.404 0.097 RESID 2 (E): C 173.747 173.747 176.029 -2.282 RESID 2 (E): CA 56.086 56.086 56.618 -0.532 RESID 2 (E): CB 30.592 30.592 30.248 0.344 RESID 2 (E): H 8.802 8.802 8.510 0.292 RESID 3 (C): N 119.267 119.267 116.649 2.618 RESID 3 (C): HA 4.568 4.568 4.739 -0.171 RESID 3 (C): C 171.833 171.833 174.771 -2.938 RESID 3 (C): CA 54.337 54.337 57.103 -2.766 RESID 3 (C): CB 41.809 41.809 30.046 11.763 RESID 3 (C): H 8.252 8.252 8.152 0.100 RESID 4 (G): N 107.188 107.188 107.715 -0.527 RESID 4 (G): CA 46.766 46.766 45.509 1.257 RESID 4 (G): H 8.642 8.642 8.454 0.188 RESID 5 (K): N 124.281 124.281 116.592 7.689 RESID 5 (K): HA 3.978 3.978 4.105 -0.127 RESID 5 (K): C 172.710 172.710 174.259 -1.549 RESID 5 (K): CA 54.483 54.483 54.856 -0.373 RESID 5 (K): CB 32.688 32.688 34.310 -1.622 RESID 5 (K): H 5.250 5.250 8.056 -2.806 RESID 6 (F): N 119.437 119.437 120.494 -1.057 RESID 6 (F): HA 4.077 4.077 4.325 -0.248 RESID 6 (F): C 174.609 174.609 175.821 -1.212 RESID 6 (F): CA 59.363 59.363 59.479 -0.116 RESID 6 (F): CB 38.968 38.968 39.350 -0.382 RESID 6 (F): H 8.141 8.141 8.203 -0.062 RESID 7 (M): N 118.789 118.789 120.435 -1.646 RESID 7 (M): HA 2.968 2.968 2.840 0.128 RESID 7 (M): C 174.035 174.035 174.160 -0.125 RESID 7 (M): CA 58.125 58.125 56.179 1.946 RESID 7 (M): CB 29.062 29.062 29.876 -0.814 RESID 7 (M): H 9.152 9.152 8.239 0.913 RESID 8 (W): N 122.588 122.588 120.284 2.304 RESID 8 (W): HA 4.626 4.626 4.692 -0.066 RESID 8 (W): C 174.497 174.497 176.166 -1.669 RESID 8 (W): CA 57.397 57.397 54.820 2.577 RESID 8 (W): CB 28.697 28.697 30.165 -1.468 RESID 8 (W): H 8.796 8.796 7.468 1.328 RESID 9 (K): N 121.982 121.982 123.914 -1.932 RESID 9 (K): HA 4.639 4.639 4.590 0.049 RESID 9 (K): C 173.588 173.588 176.606 -3.018 RESID 9 (K): CA 57.251 57.251 58.177 -0.926 RESID 9 (K): CB 32.559 32.559 32.795 -0.236 RESID 9 (K): H 8.289 8.289 8.674 -0.385 RESID 10 (C): N 115.637 115.637 119.635 -3.998 RESID 10 (C): HA 5.000 5.000 4.905 0.095 RESID 10 (C): C 170.732 170.732 174.183 -3.451 RESID 10 (C): CA 53.609 53.609 56.906 -3.297 RESID 10 (C): CB 47.345 47.345 30.494 16.851 RESID 10 (C): H 8.131 8.131 8.626 -0.495 RESID 11 (K): N 119.567 119.567 120.867 -1.300 RESID 11 (K): HA 4.429 4.429 4.247 0.182 RESID 11 (K): C 174.737 174.737 175.574 -0.837 RESID 11 (K): CA 57.470 57.470 57.856 -0.386 RESID 11 (K): CB 34.015 34.015 32.684 1.331 RESID 11 (K): H 9.543 9.543 8.961 0.582 RESID 12 (N): N 115.051 115.051 115.877 -0.826 RESID 12 (N): HA 4.723 4.723 4.762 -0.039 RESID 12 (N): C 174.896 174.896 174.731 0.165 RESID 12 (N): CA 52.079 52.079 51.915 0.164 RESID 12 (N): CB 40.935 40.935 39.218 1.717 RESID 12 (N): H 8.125 8.125 7.575 0.550 RESID 13 (S): N 117.741 117.741 113.832 3.909 RESID 13 (S): HA 4.116 4.116 4.392 -0.276 RESID 13 (S): C 173.269 173.269 174.783 -1.514 RESID 13 (S): CA 63.151 63.151 59.642 3.509 RESID 13 (S): CB 62.968 62.968 63.285 -0.317 RESID 13 (S): H 9.317 9.317 8.690 0.627 RESID 14 (N): N 119.511 119.511 119.455 0.056 RESID 14 (N): HA 4.648 4.648 4.599 0.049 RESID 14 (N): C 174.242 174.242 176.102 -1.860 RESID 14 (N): CA 55.139 55.139 54.813 0.326 RESID 14 (N): CB 37.439 37.439 37.881 -0.442 RESID 14 (N): H 8.579 8.579 8.244 0.335 RESID 15 (D): N 116.823 116.823 119.410 -2.587 RESID 15 (D): HA 4.687 4.687 4.618 0.069 RESID 15 (D): C 175.614 175.614 175.989 -0.375 RESID 15 (D): CA 55.721 55.721 55.723 -0.002 RESID 15 (D): CB 42.465 42.465 41.739 0.726 RESID 15 (D): H 7.797 7.797 7.925 -0.128 RESID 16 (C): N 118.609 118.609 117.855 0.754 RESID 16 (C): HA 5.083 5.083 4.419 0.664 RESID 16 (C): C 172.327 172.327 175.962 -3.635 RESID 16 (C): CA 53.682 53.682 60.183 -6.501 RESID 16 (C): CB 41.809 41.809 27.307 14.502 RESID 16 (C): H 7.816 7.816 7.654 0.162 RESID 17 (C): N 120.994 120.994 125.188 -4.194 RESID 17 (C): HA 4.511 4.511 4.333 0.178 RESID 17 (C): C 170.811 170.811 175.084 -4.273 RESID 17 (C): CA 54.483 54.483 60.731 -6.248 RESID 17 (C): CB 40.134 40.134 27.328 12.806 RESID 17 (C): H 9.560 9.560 8.587 0.973 RESID 18 (K): N 118.089 118.089 118.600 -0.511 RESID 18 (K): HA 4.052 4.052 4.357 -0.305 RESID 18 (K): C 174.322 174.322 175.085 -0.763 RESID 18 (K): CA 58.562 58.562 56.262 2.300 RESID 18 (K): CB 32.631 32.631 33.726 -1.095 RESID 18 (K): H 8.004 8.004 7.527 0.477 RESID 19 (D): N 116.375 116.375 119.826 -3.451 RESID 19 (D): HA 4.295 4.295 4.287 0.008 RESID 19 (D): C 172.790 172.790 174.589 -1.799 RESID 19 (D): CA 56.741 56.741 55.297 1.444 RESID 19 (D): CB 38.677 38.677 40.868 -2.191 RESID 19 (D): H 8.715 8.715 8.606 0.109 RESID 20 (L): N 120.437 120.437 117.142 3.295 RESID 20 (L): HA 5.229 5.229 4.980 0.249 RESID 20 (L): C 173.971 173.971 176.187 -2.216 RESID 20 (L): CA 54.920 54.920 52.920 2.000 RESID 20 (L): CB 44.577 44.577 45.742 -1.165 RESID 20 (L): H 8.286 8.286 7.527 0.759 RESID 21 (V): N 112.441 112.441 116.149 -3.708 RESID 21 (V): HA 4.579 4.579 4.520 0.059 RESID 21 (V): C 172.790 172.790 174.730 -1.940 RESID 21 (V): CA 58.999 58.999 60.290 -1.291 RESID 21 (V): CB 35.836 35.836 34.053 1.783 RESID 21 (V): H 9.324 9.324 8.627 0.697 RESID 22 (C): N 121.656 121.656 127.156 -5.500 RESID 22 (C): HA 4.806 4.806 4.517 0.289 RESID 22 (C): C 173.348 173.348 175.301 -1.953 RESID 22 (C): CA 54.629 54.629 59.713 -5.084 RESID 22 (C): CB 39.843 39.843 25.222 14.621 RESID 22 (C): H 8.806 8.806 8.802 0.004 RESID 23 (S): N 124.577 124.577 124.659 -0.082 RESID 23 (S): HA 4.397 4.397 4.712 -0.315 RESID 23 (S): C 175.215 175.215 174.195 1.020 RESID 23 (S): CA 58.271 58.271 57.966 0.305 RESID 23 (S): CB 63.442 63.442 64.918 -1.476 RESID 23 (S): H 8.391 8.391 8.268 0.123 RESID 24 (S): N 126.697 126.697 122.373 4.324 RESID 24 (S): HA 4.129 4.129 4.127 0.002 RESID 24 (S): C 172.950 172.950 175.052 -2.102 RESID 24 (S): CA 60.747 60.747 60.058 0.689 RESID 24 (S): CB 62.430 62.430 63.211 -0.781 RESID 24 (S): H 9.050 9.050 8.946 0.104 RESID 25 (R): N 120.375 120.375 119.900 0.475 RESID 25 (R): HA 3.867 3.867 3.919 -0.052 RESID 25 (R): C 175.662 175.662 176.607 -0.945 RESID 25 (R): CA 57.542 57.542 57.816 -0.274 RESID 25 (R): CB 30.592 30.592 29.623 0.969 RESID 25 (R): H 7.499 7.499 8.123 -0.624 RESID 26 (W): N 115.667 115.667 117.497 -1.830 RESID 26 (W): HA 4.168 4.168 4.200 -0.032 RESID 26 (W): C 173.077 173.077 175.135 -2.058 RESID 26 (W): CA 56.158 56.158 56.169 -0.011 RESID 26 (W): CB 28.553 28.553 29.198 -0.645 RESID 26 (W): H 7.098 7.098 7.179 -0.081 RESID 27 (K): N 112.484 112.484 112.929 -0.445 RESID 27 (K): HA 3.881 3.881 3.934 -0.053 RESID 27 (K): C 173.971 173.971 174.826 -0.855 RESID 27 (K): CA 56.287 56.287 57.447 -1.159 RESID 27 (K): CB 27.169 27.169 29.423 -2.254 RESID 27 (K): H 8.001 8.001 7.901 0.100 RESID 28 (W): N 110.998 110.998 113.848 -2.850 RESID 28 (W): HA 5.581 5.581 5.016 0.565 RESID 28 (W): C 175.710 175.710 174.990 0.720 RESID 28 (W): CA 55.284 55.284 55.311 -0.027 RESID 28 (W): CB 30.519 30.519 30.072 0.447 RESID 28 (W): H 6.947 6.947 7.631 -0.684 RESID 29 (C): N 121.176 121.176 121.712 -0.536 RESID 29 (C): HA 5.254 5.254 5.066 0.188 RESID 29 (C): C 173.157 173.157 175.209 -2.052 RESID 29 (C): CA 56.596 56.596 60.568 -3.971 RESID 29 (C): CB 41.518 41.518 26.447 15.071 RESID 29 (C): H 9.113 9.113 8.751 0.362 RESID 30 (V): N 117.187 117.187 119.296 -2.109 RESID 30 (V): HA 5.139 5.139 5.096 0.043 RESID 30 (V): C 173.269 173.269 174.892 -1.623 RESID 30 (V): CA 59.800 59.800 59.817 -0.017 RESID 30 (V): CB 35.909 35.909 35.367 0.542 RESID 30 (V): H 9.923 9.923 9.089 0.834 RESID 31 (L): N 120.354 120.354 123.830 -3.476 RESID 31 (L): HA 4.406 4.406 4.226 0.180 RESID 31 (L): C 176.285 176.285 177.443 -1.158 RESID 31 (L): CA 56.668 56.668 54.985 1.683 RESID 31 (L): CB 41.882 41.882 39.887 1.995 RESID 31 (L): H 8.331 8.331 8.684 -0.353 RESID 32 (A): N 124.391 124.391 129.727 -5.336 RESID 32 (A): HA 4.201 4.201 4.182 0.019 RESID 32 (A): C 175.758 175.758 177.437 -1.679 RESID 32 (A): CA 52.881 52.881 52.282 0.598 RESID 32 (A): CB 19.229 19.229 19.414 -0.185 RESID 32 (A): H 8.366 8.366 8.027 0.339 RESID 33 (S): N 115.562 115.562 117.999 -2.437 RESID 33 (S): HA 4.763 4.763 4.472 0.291 RESID 33 (S): CA 56.062 56.062 57.678 -1.616 RESID 33 (S): CB 63.765 63.765 63.258 0.507 RESID 33 (S): H 8.188 8.188 8.408 -0.220 RESID 34 (P): HA 4.387 4.387 4.520 -0.133 RESID 34 (P): C 173.907 173.907 176.630 -2.723 RESID 34 (P): CA 63.667 63.667 64.322 -0.655 RESID 34 (P): CB 31.736 31.736 32.201 -0.465 N HA C CA CB H RESID 3 (C): 2.618 -0.171 -2.938 -2.766 11.763 0.100 RESID 4 (G): -0.527 ----- ----- 1.257 ----- 0.188 RESID 5 (K): 7.689 -0.127 -1.549 -0.373 -1.622 -2.806 RESID 6 (F): -1.057 -0.248 -1.212 -0.116 -0.382 -0.062 RESID 7 (M): -1.646 0.128 -0.125 1.946 -0.814 0.913 RESID 8 (W): 2.304 -0.066 -1.669 2.577 -1.468 1.328 RESID 9 (K): -1.932 0.049 -3.018 -0.926 -0.236 -0.385 RESID 10 (C): -3.998 0.095 -3.451 -3.297 16.851 -0.495 RESID 11 (K): -1.300 0.182 -0.837 -0.386 1.331 0.582 RESID 12 (N): -0.826 -0.039 0.165 0.164 1.717 0.550 RESID 13 (S): 3.909 -0.276 -1.514 3.509 -0.317 0.627 RESID 14 (N): 0.056 0.049 -1.860 0.326 -0.442 0.335 RESID 15 (D): -2.587 0.069 -0.375 -0.002 0.726 -0.128 RESID 16 (C): 0.754 0.664 -3.635 -6.501 14.502 0.162 RESID 17 (C): -4.194 0.178 -4.273 -6.248 12.806 0.973 RESID 18 (K): -0.511 -0.305 -0.763 2.300 -1.095 0.477 RESID 19 (D): -3.451 0.008 -1.799 1.444 -2.191 0.109 RESID 20 (L): 3.295 0.249 -2.216 2.000 -1.165 0.759 RESID 21 (V): -3.708 0.059 -1.940 -1.291 1.783 0.697 RESID 22 (C): -5.500 0.289 -1.953 -5.084 14.621 0.004 RESID 23 (S): -0.082 -0.315 1.020 0.305 -1.476 0.123 RESID 24 (S): 4.324 0.002 -2.102 0.689 -0.781 0.104 RESID 25 (R): 0.475 -0.052 -0.945 -0.274 0.969 -0.624 RESID 26 (W): -1.830 -0.032 -2.058 -0.011 -0.645 -0.081 RESID 27 (K): -0.445 -0.053 -0.855 -1.159 -2.254 0.100 RESID 28 (W): -2.850 0.565 0.720 -0.027 0.447 -0.684 RESID 29 (C): -0.536 0.188 -2.052 -3.971 15.071 0.362 RESID 30 (V): -2.109 0.043 -1.623 -0.017 0.542 0.834 RESID 31 (L): -3.476 0.180 -1.158 1.683 1.995 -0.353 RESID 32 (A): -5.336 0.019 -1.679 0.598 -0.185 0.339 RESID 33 (S): -2.437 0.291 ----- -1.616 0.507 -0.220 RESID 34 (P): ----- -0.133 -2.723 -0.655 -0.465 ----- DATA CS_STAT_INFO N RMS: 2.995 ppm Count: 32 Average Difference: 0.755 +/- 2.944 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 34 Average Difference: -0.037 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 2.018 ppm Count: 31 Average Difference: 1.635 +/- 1.201 ppm DATA CS_STAT_INFO CA RMS: 2.391 ppm Count: 33 Average Difference: 0.499 +/- 2.374 ppm DATA CS_STAT_INFO CB RMS: 6.309 ppm Count: 32 Average Difference: -2.514 +/- 5.879 ppm DATA CS_STAT_INFO HN RMS: 0.717 ppm Count: 32 Average Difference: -0.129 +/- 0.717 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 121.742 -0.094 RESID 2 (E): HA 4.501 4.501 4.440 0.061 RESID 2 (E): C 173.747 173.747 176.135 -2.388 RESID 2 (E): CA 56.086 56.086 56.395 -0.309 RESID 2 (E): CB 30.592 30.592 30.328 0.264 RESID 2 (E): H 8.802 8.802 8.507 0.295 RESID 3 (C): N 119.267 119.267 117.272 1.995 RESID 3 (C): HA 4.568 4.568 4.778 -0.210 RESID 3 (C): C 171.833 171.833 174.849 -3.016 RESID 3 (C): CA 54.337 54.337 57.331 -2.994 RESID 3 (C): CB 41.809 41.809 29.753 12.056 RESID 3 (C): H 8.252 8.252 8.232 0.020 RESID 4 (G): N 107.188 107.188 107.684 -0.496 RESID 4 (G): CA 46.766 46.766 45.472 1.294 RESID 4 (G): H 8.642 8.642 8.545 0.097 RESID 5 (K): N 124.281 124.281 117.063 7.218 RESID 5 (K): HA 3.978 3.978 4.081 -0.103 RESID 5 (K): C 172.710 172.710 174.244 -1.534 RESID 5 (K): CA 54.483 54.483 54.882 -0.399 RESID 5 (K): CB 32.688 32.688 33.772 -1.084 RESID 5 (K): H 5.250 5.250 7.930 -2.680 RESID 6 (F): N 119.437 119.437 120.492 -1.055 RESID 6 (F): HA 4.077 4.077 4.325 -0.248 RESID 6 (F): C 174.609 174.609 175.821 -1.212 RESID 6 (F): CA 59.363 59.363 59.455 -0.092 RESID 6 (F): CB 38.968 38.968 39.349 -0.381 RESID 6 (F): H 8.141 8.141 8.203 -0.062 RESID 7 (M): N 118.789 118.789 120.415 -1.626 RESID 7 (M): HA 2.968 2.968 2.847 0.121 RESID 7 (M): C 174.035 174.035 174.162 -0.127 RESID 7 (M): CA 58.125 58.125 56.185 1.940 RESID 7 (M): CB 29.062 29.062 29.863 -0.801 RESID 7 (M): H 9.152 9.152 8.266 0.886 RESID 8 (W): N 122.588 122.588 120.292 2.296 RESID 8 (W): HA 4.626 4.626 4.690 -0.064 RESID 8 (W): C 174.497 174.497 176.159 -1.662 RESID 8 (W): CA 57.397 57.397 54.811 2.586 RESID 8 (W): CB 28.697 28.697 30.167 -1.470 RESID 8 (W): H 8.796 8.796 7.470 1.326 RESID 9 (K): N 121.982 121.982 124.012 -2.030 RESID 9 (K): HA 4.639 4.639 4.598 0.041 RESID 9 (K): C 173.588 173.588 176.749 -3.161 RESID 9 (K): CA 57.251 57.251 58.166 -0.915 RESID 9 (K): CB 32.559 32.559 32.751 -0.192 RESID 9 (K): H 8.289 8.289 8.674 -0.385 RESID 10 (C): N 115.637 115.637 119.964 -4.327 RESID 10 (C): HA 5.000 5.000 4.877 0.123 RESID 10 (C): C 170.732 170.732 174.547 -3.815 RESID 10 (C): CA 53.609 53.609 56.412 -2.803 RESID 10 (C): CB 47.345 47.345 30.610 16.735 RESID 10 (C): H 8.131 8.131 8.588 -0.457 RESID 11 (K): N 119.567 119.567 120.900 -1.333 RESID 11 (K): HA 4.429 4.429 4.253 0.176 RESID 11 (K): C 174.737 174.737 175.856 -1.119 RESID 11 (K): CA 57.470 57.470 57.645 -0.175 RESID 11 (K): CB 34.015 34.015 32.863 1.152 RESID 11 (K): H 9.543 9.543 8.835 0.708 RESID 12 (N): N 115.051 115.051 115.615 -0.564 RESID 12 (N): HA 4.723 4.723 4.803 -0.080 RESID 12 (N): C 174.896 174.896 175.154 -0.258 RESID 12 (N): CA 52.079 52.079 52.616 -0.537 RESID 12 (N): CB 40.935 40.935 41.544 -0.609 RESID 12 (N): H 8.125 8.125 7.728 0.397 RESID 13 (S): N 117.741 117.741 115.867 1.874 RESID 13 (S): HA 4.116 4.116 4.474 -0.358 RESID 13 (S): C 173.269 173.269 175.100 -1.831 RESID 13 (S): CA 63.151 63.151 60.435 2.716 RESID 13 (S): CB 62.968 62.968 63.234 -0.266 RESID 13 (S): H 9.317 9.317 8.753 0.564 RESID 14 (N): N 119.511 119.511 119.558 -0.047 RESID 14 (N): HA 4.648 4.648 4.625 0.023 RESID 14 (N): C 174.242 174.242 176.214 -1.972 RESID 14 (N): CA 55.139 55.139 55.091 0.048 RESID 14 (N): CB 37.439 37.439 38.193 -0.754 RESID 14 (N): H 8.579 8.579 8.259 0.320 RESID 15 (D): N 116.823 116.823 119.714 -2.891 RESID 15 (D): HA 4.687 4.687 4.642 0.045 RESID 15 (D): C 175.614 175.614 176.073 -0.459 RESID 15 (D): CA 55.721 55.721 56.160 -0.438 RESID 15 (D): CB 42.465 42.465 41.701 0.764 RESID 15 (D): H 7.797 7.797 7.729 0.068 RESID 16 (C): N 118.609 118.609 117.218 1.391 RESID 16 (C): HA 5.083 5.083 4.463 0.620 RESID 16 (C): C 172.327 172.327 176.090 -3.763 RESID 16 (C): CA 53.682 53.682 60.517 -6.835 RESID 16 (C): CB 41.809 41.809 27.402 14.407 RESID 16 (C): H 7.816 7.816 7.605 0.211 RESID 17 (C): N 120.994 120.994 125.317 -4.323 RESID 17 (C): HA 4.511 4.511 4.333 0.178 RESID 17 (C): C 170.811 170.811 175.068 -4.257 RESID 17 (C): CA 54.483 54.483 60.748 -6.265 RESID 17 (C): CB 40.134 40.134 27.344 12.790 RESID 17 (C): H 9.560 9.560 8.601 0.959 RESID 18 (K): N 118.089 118.089 119.050 -0.961 RESID 18 (K): HA 4.052 4.052 4.388 -0.336 RESID 18 (K): C 174.322 174.322 175.081 -0.759 RESID 18 (K): CA 58.562 58.562 56.181 2.381 RESID 18 (K): CB 32.631 32.631 33.912 -1.281 RESID 18 (K): H 8.004 8.004 7.620 0.384 RESID 19 (D): N 116.375 116.375 119.980 -3.605 RESID 19 (D): HA 4.295 4.295 4.377 -0.082 RESID 19 (D): C 172.790 172.790 174.515 -1.725 RESID 19 (D): CA 56.741 56.741 55.419 1.322 RESID 19 (D): CB 38.677 38.677 39.966 -1.289 RESID 19 (D): H 8.715 8.715 8.616 0.099 RESID 20 (L): N 120.437 120.437 117.929 2.508 RESID 20 (L): HA 5.229 5.229 5.012 0.217 RESID 20 (L): C 173.971 173.971 176.455 -2.484 RESID 20 (L): CA 54.920 54.920 53.039 1.881 RESID 20 (L): CB 44.577 44.577 45.552 -0.975 RESID 20 (L): H 8.286 8.286 7.571 0.715 RESID 21 (V): N 112.441 112.441 116.559 -4.118 RESID 21 (V): HA 4.579 4.579 4.519 0.060 RESID 21 (V): C 172.790 172.790 174.815 -2.025 RESID 21 (V): CA 58.999 58.999 60.095 -1.096 RESID 21 (V): CB 35.836 35.836 33.979 1.857 RESID 21 (V): H 9.324 9.324 8.618 0.706 RESID 22 (C): N 121.656 121.656 127.201 -5.545 RESID 22 (C): HA 4.806 4.806 4.502 0.304 RESID 22 (C): C 173.348 173.348 175.361 -2.013 RESID 22 (C): CA 54.629 54.629 59.739 -5.110 RESID 22 (C): CB 39.843 39.843 25.191 14.652 RESID 22 (C): H 8.806 8.806 8.820 -0.014 RESID 23 (S): N 124.577 124.577 124.343 0.234 RESID 23 (S): HA 4.397 4.397 4.829 -0.432 RESID 23 (S): C 175.215 175.215 174.974 0.241 RESID 23 (S): CA 58.271 58.271 57.469 0.802 RESID 23 (S): CB 63.442 63.442 64.631 -1.189 RESID 23 (S): H 8.391 8.391 8.238 0.153 RESID 24 (S): N 126.697 126.697 121.811 4.886 RESID 24 (S): HA 4.129 4.129 4.088 0.041 RESID 24 (S): C 172.950 172.950 175.624 -2.674 RESID 24 (S): CA 60.747 60.747 60.442 0.305 RESID 24 (S): CB 62.430 62.430 63.374 -0.944 RESID 24 (S): H 9.050 9.050 8.955 0.095 RESID 25 (R): N 120.375 120.375 121.412 -1.037 RESID 25 (R): HA 3.867 3.867 3.870 -0.003 RESID 25 (R): C 175.662 175.662 176.402 -0.740 RESID 25 (R): CA 57.542 57.542 58.219 -0.677 RESID 25 (R): CB 30.592 30.592 29.677 0.915 RESID 25 (R): H 7.499 7.499 8.040 -0.541 RESID 26 (W): N 115.667 115.667 116.251 -0.584 RESID 26 (W): HA 4.168 4.168 4.221 -0.053 RESID 26 (W): C 173.077 173.077 174.819 -1.742 RESID 26 (W): CA 56.158 56.158 56.069 0.089 RESID 26 (W): CB 28.553 28.553 29.383 -0.830 RESID 26 (W): H 7.098 7.098 7.068 0.030 RESID 27 (K): N 112.484 112.484 112.636 -0.152 RESID 27 (K): HA 3.881 3.881 3.995 -0.114 RESID 27 (K): C 173.971 173.971 174.843 -0.872 RESID 27 (K): CA 56.287 56.287 56.954 -0.667 RESID 27 (K): CB 27.169 27.169 29.853 -2.684 RESID 27 (K): H 8.001 8.001 7.706 0.295 RESID 28 (W): N 110.998 110.998 113.842 -2.844 RESID 28 (W): HA 5.581 5.581 5.019 0.562 RESID 28 (W): C 175.710 175.710 174.990 0.720 RESID 28 (W): CA 55.284 55.284 55.303 -0.019 RESID 28 (W): CB 30.519 30.519 30.066 0.453 RESID 28 (W): H 6.947 6.947 7.626 -0.679 RESID 29 (C): N 121.176 121.176 121.719 -0.543 RESID 29 (C): HA 5.254 5.254 5.041 0.213 RESID 29 (C): C 173.157 173.157 175.209 -2.052 RESID 29 (C): CA 56.596 56.596 60.593 -3.997 RESID 29 (C): CB 41.518 41.518 26.429 15.089 RESID 29 (C): H 9.113 9.113 8.749 0.364 RESID 30 (V): N 117.187 117.187 119.283 -2.096 RESID 30 (V): HA 5.139 5.139 5.107 0.032 RESID 30 (V): C 173.269 173.269 174.896 -1.627 RESID 30 (V): CA 59.800 59.800 59.824 -0.024 RESID 30 (V): CB 35.909 35.909 35.369 0.540 RESID 30 (V): H 9.923 9.923 9.046 0.877 RESID 31 (L): N 120.354 120.354 123.945 -3.591 RESID 31 (L): HA 4.406 4.406 4.205 0.201 RESID 31 (L): C 176.285 176.285 177.490 -1.205 RESID 31 (L): CA 56.668 56.668 54.849 1.819 RESID 31 (L): CB 41.882 41.882 39.804 2.078 RESID 31 (L): H 8.331 8.331 8.636 -0.305 RESID 32 (A): N 124.391 124.391 129.745 -5.354 RESID 32 (A): HA 4.201 4.201 4.237 -0.036 RESID 32 (A): C 175.758 175.758 177.295 -1.537 RESID 32 (A): CA 52.881 52.881 52.293 0.588 RESID 32 (A): CB 19.229 19.229 19.406 -0.177 RESID 32 (A): H 8.366 8.366 8.002 0.364 RESID 33 (S): N 115.562 115.562 117.409 -1.847 RESID 33 (S): HA 4.763 4.763 4.624 0.139 RESID 33 (S): CA 56.062 56.062 57.141 -1.079 RESID 33 (S): CB 63.765 63.765 63.501 0.264 RESID 33 (S): H 8.188 8.188 8.357 -0.169 RESID 34 (P): HA 4.387 4.387 4.483 -0.096 RESID 34 (P): C 173.907 173.907 177.280 -3.373 RESID 34 (P): CA 63.667 63.667 63.994 -0.327 RESID 34 (P): CB 31.736 31.736 31.972 -0.236 N HA C CA CB H RESID 3 (C): 1.995 -0.210 -3.016 -2.994 12.056 0.020 RESID 4 (G): -0.496 ----- ----- 1.294 ----- 0.097 RESID 5 (K): 7.218 -0.103 -1.534 -0.399 -1.084 -2.680 RESID 6 (F): -1.055 -0.248 -1.212 -0.092 -0.381 -0.062 RESID 7 (M): -1.626 0.121 -0.127 1.940 -0.801 0.886 RESID 8 (W): 2.296 -0.064 -1.662 2.586 -1.470 1.326 RESID 9 (K): -2.030 0.041 -3.161 -0.915 -0.192 -0.385 RESID 10 (C): -4.327 0.123 -3.815 -2.803 16.735 -0.457 RESID 11 (K): -1.333 0.176 -1.119 -0.175 1.152 0.708 RESID 12 (N): -0.564 -0.080 -0.258 -0.537 -0.609 0.397 RESID 13 (S): 1.874 -0.358 -1.831 2.716 -0.266 0.564 RESID 14 (N): -0.047 0.023 -1.972 0.048 -0.754 0.320 RESID 15 (D): -2.891 0.045 -0.459 -0.438 0.764 0.068 RESID 16 (C): 1.391 0.620 -3.763 -6.835 14.407 0.211 RESID 17 (C): -4.323 0.178 -4.257 -6.265 12.790 0.959 RESID 18 (K): -0.961 -0.336 -0.759 2.381 -1.281 0.384 RESID 19 (D): -3.605 -0.082 -1.725 1.322 -1.289 0.099 RESID 20 (L): 2.508 0.217 -2.484 1.881 -0.975 0.715 RESID 21 (V): -4.118 0.060 -2.025 -1.096 1.857 0.706 RESID 22 (C): -5.545 0.304 -2.013 -5.110 14.652 -0.014 RESID 23 (S): 0.234 -0.432 0.241 0.802 -1.189 0.153 RESID 24 (S): 4.886 0.041 -2.674 0.305 -0.944 0.095 RESID 25 (R): -1.037 -0.003 -0.740 -0.677 0.915 -0.541 RESID 26 (W): -0.584 -0.053 -1.742 0.089 -0.830 0.030 RESID 27 (K): -0.152 -0.114 -0.872 -0.667 -2.684 0.295 RESID 28 (W): -2.844 0.562 0.720 -0.019 0.453 -0.679 RESID 29 (C): -0.543 0.213 -2.052 -3.997 15.089 0.364 RESID 30 (V): -2.096 0.032 -1.627 -0.024 0.540 0.877 RESID 31 (L): -3.591 0.201 -1.205 1.819 2.078 -0.305 RESID 32 (A): -5.354 -0.036 -1.537 0.588 -0.177 0.364 RESID 33 (S): -1.847 0.139 ----- -1.079 0.264 -0.169 RESID 34 (P): ----- -0.096 -3.373 -0.327 -0.236 ----- DATA CS_STAT_INFO N RMS: 2.925 ppm Count: 32 Average Difference: 0.896 +/- 2.829 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 34 Average Difference: -0.019 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 2.117 ppm Count: 31 Average Difference: 1.756 +/- 1.203 ppm DATA CS_STAT_INFO CA RMS: 2.366 ppm Count: 33 Average Difference: 0.515 +/- 2.345 ppm DATA CS_STAT_INFO CB RMS: 6.299 ppm Count: 32 Average Difference: -2.464 +/- 5.890 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 32 Average Difference: -0.145 +/- 0.690 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 121.476 0.172 RESID 2 (E): HA 4.501 4.501 4.719 -0.218 RESID 2 (E): C 173.747 173.747 175.859 -2.112 RESID 2 (E): CA 56.086 56.086 55.807 0.279 RESID 2 (E): CB 30.592 30.592 30.608 -0.016 RESID 2 (E): H 8.802 8.802 8.613 0.189 RESID 3 (C): N 119.267 119.267 116.628 2.639 RESID 3 (C): HA 4.568 4.568 4.784 -0.216 RESID 3 (C): C 171.833 171.833 174.650 -2.817 RESID 3 (C): CA 54.337 54.337 57.252 -2.916 RESID 3 (C): CB 41.809 41.809 29.793 12.016 RESID 3 (C): H 8.252 8.252 8.238 0.014 RESID 4 (G): N 107.188 107.188 107.659 -0.471 RESID 4 (G): CA 46.766 46.766 45.446 1.320 RESID 4 (G): H 8.642 8.642 8.556 0.086 RESID 5 (K): N 124.281 124.281 117.061 7.220 RESID 5 (K): HA 3.978 3.978 4.078 -0.100 RESID 5 (K): C 172.710 172.710 174.238 -1.528 RESID 5 (K): CA 54.483 54.483 54.881 -0.398 RESID 5 (K): CB 32.688 32.688 33.781 -1.093 RESID 5 (K): H 5.250 5.250 7.923 -2.673 RESID 6 (F): N 119.437 119.437 120.535 -1.098 RESID 6 (F): HA 4.077 4.077 4.322 -0.245 RESID 6 (F): C 174.609 174.609 175.841 -1.232 RESID 6 (F): CA 59.363 59.363 59.467 -0.104 RESID 6 (F): CB 38.968 38.968 39.347 -0.379 RESID 6 (F): H 8.141 8.141 8.195 -0.054 RESID 7 (M): N 118.789 118.789 120.715 -1.926 RESID 7 (M): HA 2.968 2.968 2.836 0.132 RESID 7 (M): C 174.035 174.035 174.087 -0.052 RESID 7 (M): CA 58.125 58.125 56.168 1.957 RESID 7 (M): CB 29.062 29.062 30.004 -0.942 RESID 7 (M): H 9.152 9.152 8.259 0.893 RESID 8 (W): N 122.588 122.588 120.302 2.286 RESID 8 (W): HA 4.626 4.626 4.688 -0.062 RESID 8 (W): C 174.497 174.497 176.114 -1.617 RESID 8 (W): CA 57.397 57.397 54.788 2.609 RESID 8 (W): CB 28.697 28.697 30.165 -1.468 RESID 8 (W): H 8.796 8.796 7.469 1.327 RESID 9 (K): N 121.982 121.982 123.946 -1.964 RESID 9 (K): HA 4.639 4.639 4.584 0.055 RESID 9 (K): C 173.588 173.588 176.597 -3.009 RESID 9 (K): CA 57.251 57.251 58.205 -0.954 RESID 9 (K): CB 32.559 32.559 32.790 -0.231 RESID 9 (K): H 8.289 8.289 8.672 -0.383 RESID 10 (C): N 115.637 115.637 119.013 -3.376 RESID 10 (C): HA 5.000 5.000 4.900 0.100 RESID 10 (C): C 170.732 170.732 173.826 -3.094 RESID 10 (C): CA 53.609 53.609 57.545 -3.936 RESID 10 (C): CB 47.345 47.345 29.872 17.473 RESID 10 (C): H 8.131 8.131 8.562 -0.431 RESID 11 (K): N 119.567 119.567 120.874 -1.307 RESID 11 (K): HA 4.429 4.429 4.329 0.100 RESID 11 (K): C 174.737 174.737 175.904 -1.167 RESID 11 (K): CA 57.470 57.470 57.254 0.216 RESID 11 (K): CB 34.015 34.015 32.841 1.174 RESID 11 (K): H 9.543 9.543 8.761 0.782 RESID 12 (N): N 115.051 115.051 114.351 0.700 RESID 12 (N): HA 4.723 4.723 4.811 -0.088 RESID 12 (N): C 174.896 174.896 175.074 -0.178 RESID 12 (N): CA 52.079 52.079 52.681 -0.602 RESID 12 (N): CB 40.935 40.935 41.108 -0.173 RESID 12 (N): H 8.125 8.125 7.648 0.477 RESID 13 (S): N 117.741 117.741 115.771 1.970 RESID 13 (S): HA 4.116 4.116 4.426 -0.310 RESID 13 (S): C 173.269 173.269 175.182 -1.913 RESID 13 (S): CA 63.151 63.151 60.429 2.722 RESID 13 (S): CB 62.968 62.968 63.208 -0.240 RESID 13 (S): H 9.317 9.317 8.742 0.575 RESID 14 (N): N 119.511 119.511 119.679 -0.168 RESID 14 (N): HA 4.648 4.648 4.580 0.068 RESID 14 (N): C 174.242 174.242 176.019 -1.777 RESID 14 (N): CA 55.139 55.139 55.389 -0.250 RESID 14 (N): CB 37.439 37.439 38.353 -0.914 RESID 14 (N): H 8.579 8.579 8.171 0.408 RESID 15 (D): N 116.823 116.823 119.509 -2.686 RESID 15 (D): HA 4.687 4.687 4.648 0.039 RESID 15 (D): C 175.614 175.614 175.897 -0.283 RESID 15 (D): CA 55.721 55.721 55.430 0.291 RESID 15 (D): CB 42.465 42.465 41.645 0.820 RESID 15 (D): H 7.797 7.797 7.755 0.042 RESID 16 (C): N 118.609 118.609 117.652 0.957 RESID 16 (C): HA 5.083 5.083 4.457 0.626 RESID 16 (C): C 172.327 172.327 176.036 -3.709 RESID 16 (C): CA 53.682 53.682 60.581 -6.899 RESID 16 (C): CB 41.809 41.809 27.357 14.453 RESID 16 (C): H 7.816 7.816 7.565 0.251 RESID 17 (C): N 120.994 120.994 125.482 -4.488 RESID 17 (C): HA 4.511 4.511 4.327 0.184 RESID 17 (C): C 170.811 170.811 175.094 -4.283 RESID 17 (C): CA 54.483 54.483 60.769 -6.285 RESID 17 (C): CB 40.134 40.134 27.343 12.791 RESID 17 (C): H 9.560 9.560 8.613 0.947 RESID 18 (K): N 118.089 118.089 118.575 -0.486 RESID 18 (K): HA 4.052 4.052 4.350 -0.298 RESID 18 (K): C 174.322 174.322 175.105 -0.783 RESID 18 (K): CA 58.562 58.562 56.193 2.369 RESID 18 (K): CB 32.631 32.631 33.718 -1.087 RESID 18 (K): H 8.004 8.004 7.536 0.468 RESID 19 (D): N 116.375 116.375 120.321 -3.946 RESID 19 (D): HA 4.295 4.295 4.290 0.005 RESID 19 (D): C 172.790 172.790 174.463 -1.673 RESID 19 (D): CA 56.741 56.741 55.207 1.534 RESID 19 (D): CB 38.677 38.677 40.873 -2.196 RESID 19 (D): H 8.715 8.715 8.630 0.085 RESID 20 (L): N 120.437 120.437 117.274 3.163 RESID 20 (L): HA 5.229 5.229 4.985 0.244 RESID 20 (L): C 173.971 173.971 176.200 -2.229 RESID 20 (L): CA 54.920 54.920 52.824 2.096 RESID 20 (L): CB 44.577 44.577 45.618 -1.041 RESID 20 (L): H 8.286 8.286 7.503 0.783 RESID 21 (V): N 112.441 112.441 116.300 -3.859 RESID 21 (V): HA 4.579 4.579 4.516 0.063 RESID 21 (V): C 172.790 172.790 174.708 -1.918 RESID 21 (V): CA 58.999 58.999 60.255 -1.256 RESID 21 (V): CB 35.836 35.836 34.114 1.722 RESID 21 (V): H 9.324 9.324 8.628 0.696 RESID 22 (C): N 121.656 121.656 127.183 -5.527 RESID 22 (C): HA 4.806 4.806 4.514 0.292 RESID 22 (C): C 173.348 173.348 175.264 -1.916 RESID 22 (C): CA 54.629 54.629 59.759 -5.130 RESID 22 (C): CB 39.843 39.843 25.229 14.614 RESID 22 (C): H 8.806 8.806 8.784 0.022 RESID 23 (S): N 124.577 124.577 124.424 0.153 RESID 23 (S): HA 4.397 4.397 4.822 -0.425 RESID 23 (S): C 175.215 175.215 175.010 0.205 RESID 23 (S): CA 58.271 58.271 57.712 0.560 RESID 23 (S): CB 63.442 63.442 64.710 -1.268 RESID 23 (S): H 8.391 8.391 8.243 0.148 RESID 24 (S): N 126.697 126.697 121.635 5.062 RESID 24 (S): HA 4.129 4.129 4.081 0.048 RESID 24 (S): C 172.950 172.950 175.212 -2.262 RESID 24 (S): CA 60.747 60.747 60.478 0.269 RESID 24 (S): CB 62.430 62.430 63.391 -0.961 RESID 24 (S): H 9.050 9.050 8.873 0.177 RESID 25 (R): N 120.375 120.375 120.558 -0.183 RESID 25 (R): HA 3.867 3.867 3.868 -0.001 RESID 25 (R): C 175.662 175.662 176.332 -0.670 RESID 25 (R): CA 57.542 57.542 57.764 -0.222 RESID 25 (R): CB 30.592 30.592 29.551 1.041 RESID 25 (R): H 7.499 7.499 8.131 -0.632 RESID 26 (W): N 115.667 115.667 117.652 -1.985 RESID 26 (W): HA 4.168 4.168 4.216 -0.048 RESID 26 (W): C 173.077 173.077 175.092 -2.015 RESID 26 (W): CA 56.158 56.158 56.172 -0.014 RESID 26 (W): CB 28.553 28.553 29.304 -0.751 RESID 26 (W): H 7.098 7.098 7.183 -0.085 RESID 27 (K): N 112.484 112.484 113.006 -0.522 RESID 27 (K): HA 3.881 3.881 3.933 -0.052 RESID 27 (K): C 173.971 173.971 174.822 -0.851 RESID 27 (K): CA 56.287 56.287 57.446 -1.159 RESID 27 (K): CB 27.169 27.169 29.422 -2.253 RESID 27 (K): H 8.001 8.001 7.901 0.100 RESID 28 (W): N 110.998 110.998 113.851 -2.853 RESID 28 (W): HA 5.581 5.581 5.014 0.567 RESID 28 (W): C 175.710 175.710 174.971 0.739 RESID 28 (W): CA 55.284 55.284 55.303 -0.019 RESID 28 (W): CB 30.519 30.519 30.069 0.450 RESID 28 (W): H 6.947 6.947 7.631 -0.684 RESID 29 (C): N 121.176 121.176 122.031 -0.855 RESID 29 (C): HA 5.254 5.254 5.083 0.171 RESID 29 (C): C 173.157 173.157 174.950 -1.793 RESID 29 (C): CA 56.596 56.596 60.845 -4.249 RESID 29 (C): CB 41.518 41.518 26.471 15.047 RESID 29 (C): H 9.113 9.113 8.779 0.334 RESID 30 (V): N 117.187 117.187 121.024 -3.837 RESID 30 (V): HA 5.139 5.139 5.058 0.081 RESID 30 (V): C 173.269 173.269 174.799 -1.530 RESID 30 (V): CA 59.800 59.800 59.386 0.414 RESID 30 (V): CB 35.909 35.909 35.018 0.891 RESID 30 (V): H 9.923 9.923 9.063 0.860 RESID 31 (L): N 120.354 120.354 124.132 -3.778 RESID 31 (L): HA 4.406 4.406 4.200 0.206 RESID 31 (L): C 176.285 176.285 177.457 -1.172 RESID 31 (L): CA 56.668 56.668 54.833 1.835 RESID 31 (L): CB 41.882 41.882 39.923 1.959 RESID 31 (L): H 8.331 8.331 8.631 -0.300 RESID 32 (A): N 124.391 124.391 129.355 -4.964 RESID 32 (A): HA 4.201 4.201 4.230 -0.029 RESID 32 (A): C 175.758 175.758 176.668 -0.910 RESID 32 (A): CA 52.881 52.881 51.983 0.898 RESID 32 (A): CB 19.229 19.229 19.431 -0.202 RESID 32 (A): H 8.366 8.366 8.028 0.338 RESID 33 (S): N 115.562 115.562 120.010 -4.448 RESID 33 (S): HA 4.763 4.763 4.534 0.229 RESID 33 (S): CA 56.062 56.062 56.726 -0.664 RESID 33 (S): CB 63.765 63.765 63.462 0.303 RESID 33 (S): H 8.188 8.188 8.155 0.033 RESID 34 (P): HA 4.387 4.387 4.511 -0.124 RESID 34 (P): C 173.907 173.907 177.031 -3.124 RESID 34 (P): CA 63.667 63.667 64.020 -0.353 RESID 34 (P): CB 31.736 31.736 32.055 -0.319 N HA C CA CB H RESID 3 (C): 2.639 -0.216 -2.817 -2.916 12.016 0.014 RESID 4 (G): -0.471 ----- ----- 1.320 ----- 0.086 RESID 5 (K): 7.220 -0.100 -1.528 -0.398 -1.093 -2.673 RESID 6 (F): -1.098 -0.245 -1.232 -0.104 -0.379 -0.054 RESID 7 (M): -1.926 0.132 -0.052 1.957 -0.942 0.893 RESID 8 (W): 2.286 -0.062 -1.617 2.609 -1.468 1.327 RESID 9 (K): -1.964 0.055 -3.009 -0.954 -0.231 -0.383 RESID 10 (C): -3.376 0.100 -3.094 -3.936 17.473 -0.431 RESID 11 (K): -1.307 0.100 -1.167 0.216 1.174 0.782 RESID 12 (N): 0.700 -0.088 -0.178 -0.602 -0.173 0.477 RESID 13 (S): 1.970 -0.310 -1.913 2.722 -0.240 0.575 RESID 14 (N): -0.168 0.068 -1.777 -0.250 -0.914 0.408 RESID 15 (D): -2.686 0.039 -0.283 0.291 0.820 0.042 RESID 16 (C): 0.957 0.626 -3.709 -6.899 14.453 0.251 RESID 17 (C): -4.488 0.184 -4.283 -6.285 12.791 0.947 RESID 18 (K): -0.486 -0.298 -0.783 2.369 -1.087 0.468 RESID 19 (D): -3.946 0.005 -1.673 1.534 -2.196 0.085 RESID 20 (L): 3.163 0.244 -2.229 2.096 -1.041 0.783 RESID 21 (V): -3.859 0.063 -1.918 -1.256 1.722 0.696 RESID 22 (C): -5.527 0.292 -1.916 -5.130 14.614 0.022 RESID 23 (S): 0.153 -0.425 0.205 0.560 -1.268 0.148 RESID 24 (S): 5.062 0.048 -2.262 0.269 -0.961 0.177 RESID 25 (R): -0.183 -0.001 -0.670 -0.222 1.041 -0.632 RESID 26 (W): -1.985 -0.048 -2.015 -0.014 -0.751 -0.085 RESID 27 (K): -0.522 -0.052 -0.851 -1.159 -2.253 0.100 RESID 28 (W): -2.853 0.567 0.739 -0.019 0.450 -0.684 RESID 29 (C): -0.855 0.171 -1.793 -4.249 15.047 0.334 RESID 30 (V): -3.837 0.081 -1.530 0.414 0.891 0.860 RESID 31 (L): -3.778 0.206 -1.172 1.835 1.959 -0.300 RESID 32 (A): -4.964 -0.029 -0.910 0.898 -0.202 0.338 RESID 33 (S): -4.448 0.229 ----- -0.664 0.303 0.033 RESID 34 (P): ----- -0.124 -3.124 -0.353 -0.319 ----- DATA CS_STAT_INFO N RMS: 3.075 ppm Count: 32 Average Difference: 0.950 +/- 2.971 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 34 Average Difference: -0.020 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 1.984 ppm Count: 31 Average Difference: 1.635 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 2.447 ppm Count: 33 Average Difference: 0.486 +/- 2.435 ppm DATA CS_STAT_INFO CB RMS: 6.359 ppm Count: 32 Average Difference: -2.476 +/- 5.951 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 32 Average Difference: -0.150 +/- 0.695 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 121.026 0.622 RESID 2 (E): HA 4.501 4.501 4.470 0.031 RESID 2 (E): C 173.747 173.747 175.983 -2.236 RESID 2 (E): CA 56.086 56.086 56.426 -0.340 RESID 2 (E): CB 30.592 30.592 30.312 0.280 RESID 2 (E): H 8.802 8.802 8.561 0.241 RESID 3 (C): N 119.267 119.267 116.685 2.582 RESID 3 (C): HA 4.568 4.568 4.748 -0.180 RESID 3 (C): C 171.833 171.833 174.763 -2.930 RESID 3 (C): CA 54.337 54.337 57.153 -2.816 RESID 3 (C): CB 41.809 41.809 29.993 11.816 RESID 3 (C): H 8.252 8.252 8.168 0.084 RESID 4 (G): N 107.188 107.188 107.663 -0.475 RESID 4 (G): CA 46.766 46.766 45.498 1.268 RESID 4 (G): H 8.642 8.642 8.476 0.166 RESID 5 (K): N 124.281 124.281 116.695 7.586 RESID 5 (K): HA 3.978 3.978 4.101 -0.123 RESID 5 (K): C 172.710 172.710 174.255 -1.545 RESID 5 (K): CA 54.483 54.483 54.858 -0.375 RESID 5 (K): CB 32.688 32.688 34.175 -1.488 RESID 5 (K): H 5.250 5.250 8.037 -2.787 RESID 6 (F): N 119.437 119.437 120.486 -1.049 RESID 6 (F): HA 4.077 4.077 4.324 -0.247 RESID 6 (F): C 174.609 174.609 175.819 -1.210 RESID 6 (F): CA 59.363 59.363 59.481 -0.118 RESID 6 (F): CB 38.968 38.968 39.354 -0.386 RESID 6 (F): H 8.141 8.141 8.202 -0.061 RESID 7 (M): N 118.789 118.789 120.415 -1.626 RESID 7 (M): HA 2.968 2.968 2.835 0.133 RESID 7 (M): C 174.035 174.035 174.157 -0.122 RESID 7 (M): CA 58.125 58.125 56.179 1.946 RESID 7 (M): CB 29.062 29.062 29.883 -0.821 RESID 7 (M): H 9.152 9.152 8.223 0.929 RESID 8 (W): N 122.588 122.588 120.273 2.315 RESID 8 (W): HA 4.626 4.626 4.691 -0.065 RESID 8 (W): C 174.497 174.497 176.169 -1.672 RESID 8 (W): CA 57.397 57.397 54.824 2.573 RESID 8 (W): CB 28.697 28.697 30.165 -1.468 RESID 8 (W): H 8.796 8.796 7.464 1.332 RESID 9 (K): N 121.982 121.982 123.901 -1.919 RESID 9 (K): HA 4.639 4.639 4.588 0.051 RESID 9 (K): C 173.588 173.588 176.596 -3.008 RESID 9 (K): CA 57.251 57.251 58.183 -0.932 RESID 9 (K): CB 32.559 32.559 32.808 -0.249 RESID 9 (K): H 8.289 8.289 8.673 -0.384 RESID 10 (C): N 115.637 115.637 119.237 -3.600 RESID 10 (C): HA 5.000 5.000 4.853 0.147 RESID 10 (C): C 170.732 170.732 174.093 -3.361 RESID 10 (C): CA 53.609 53.609 57.432 -3.823 RESID 10 (C): CB 47.345 47.345 29.998 17.347 RESID 10 (C): H 8.131 8.131 8.460 -0.329 RESID 11 (K): N 119.567 119.567 121.508 -1.941 RESID 11 (K): HA 4.429 4.429 4.343 0.086 RESID 11 (K): C 174.737 174.737 175.594 -0.857 RESID 11 (K): CA 57.470 57.470 57.606 -0.136 RESID 11 (K): CB 34.015 34.015 32.817 1.198 RESID 11 (K): H 9.543 9.543 8.831 0.712 RESID 12 (N): N 115.051 115.051 114.196 0.855 RESID 12 (N): HA 4.723 4.723 4.786 -0.063 RESID 12 (N): C 174.896 174.896 174.847 0.049 RESID 12 (N): CA 52.079 52.079 52.225 -0.146 RESID 12 (N): CB 40.935 40.935 39.482 1.453 RESID 12 (N): H 8.125 8.125 7.592 0.533 RESID 13 (S): N 117.741 117.741 112.580 5.161 RESID 13 (S): HA 4.116 4.116 4.403 -0.287 RESID 13 (S): C 173.269 173.269 175.058 -1.789 RESID 13 (S): CA 63.151 63.151 59.367 3.784 RESID 13 (S): CB 62.968 62.968 63.334 -0.366 RESID 13 (S): H 9.317 9.317 8.636 0.681 RESID 14 (N): N 119.511 119.511 119.468 0.043 RESID 14 (N): HA 4.648 4.648 4.606 0.042 RESID 14 (N): C 174.242 174.242 176.599 -2.357 RESID 14 (N): CA 55.139 55.139 54.857 0.282 RESID 14 (N): CB 37.439 37.439 38.073 -0.634 RESID 14 (N): H 8.579 8.579 7.904 0.675 RESID 15 (D): N 116.823 116.823 119.421 -2.598 RESID 15 (D): HA 4.687 4.687 4.632 0.055 RESID 15 (D): C 175.614 175.614 176.091 -0.477 RESID 15 (D): CA 55.721 55.721 55.850 -0.129 RESID 15 (D): CB 42.465 42.465 41.666 0.799 RESID 15 (D): H 7.797 7.797 7.914 -0.117 RESID 16 (C): N 118.609 118.609 117.315 1.294 RESID 16 (C): HA 5.083 5.083 4.458 0.625 RESID 16 (C): C 172.327 172.327 176.064 -3.737 RESID 16 (C): CA 53.682 53.682 60.575 -6.893 RESID 16 (C): CB 41.809 41.809 27.402 14.407 RESID 16 (C): H 7.816 7.816 7.593 0.223 RESID 17 (C): N 120.994 120.994 125.142 -4.148 RESID 17 (C): HA 4.511 4.511 4.335 0.176 RESID 17 (C): C 170.811 170.811 175.080 -4.269 RESID 17 (C): CA 54.483 54.483 60.728 -6.245 RESID 17 (C): CB 40.134 40.134 27.328 12.806 RESID 17 (C): H 9.560 9.560 8.582 0.978 RESID 18 (K): N 118.089 118.089 118.546 -0.457 RESID 18 (K): HA 4.052 4.052 4.350 -0.298 RESID 18 (K): C 174.322 174.322 175.114 -0.792 RESID 18 (K): CA 58.562 58.562 56.241 2.321 RESID 18 (K): CB 32.631 32.631 33.699 -1.068 RESID 18 (K): H 8.004 8.004 7.521 0.483 RESID 19 (D): N 116.375 116.375 120.541 -4.166 RESID 19 (D): HA 4.295 4.295 4.282 0.013 RESID 19 (D): C 172.790 172.790 174.447 -1.657 RESID 19 (D): CA 56.741 56.741 55.187 1.554 RESID 19 (D): CB 38.677 38.677 40.928 -2.251 RESID 19 (D): H 8.715 8.715 8.609 0.106 RESID 20 (L): N 120.437 120.437 116.771 3.666 RESID 20 (L): HA 5.229 5.229 4.975 0.254 RESID 20 (L): C 173.971 173.971 176.211 -2.240 RESID 20 (L): CA 54.920 54.920 52.962 1.958 RESID 20 (L): CB 44.577 44.577 45.591 -1.014 RESID 20 (L): H 8.286 8.286 7.459 0.827 RESID 21 (V): N 112.441 112.441 116.341 -3.900 RESID 21 (V): HA 4.579 4.579 4.509 0.070 RESID 21 (V): C 172.790 172.790 175.052 -2.262 RESID 21 (V): CA 58.999 58.999 60.644 -1.645 RESID 21 (V): CB 35.836 35.836 34.589 1.247 RESID 21 (V): H 9.324 9.324 8.550 0.774 RESID 22 (C): N 121.656 121.656 127.486 -5.830 RESID 22 (C): HA 4.806 4.806 4.588 0.218 RESID 22 (C): C 173.348 173.348 175.252 -1.904 RESID 22 (C): CA 54.629 54.629 59.799 -5.170 RESID 22 (C): CB 39.843 39.843 25.238 14.605 RESID 22 (C): H 8.806 8.806 8.787 0.019 RESID 23 (S): N 124.577 124.577 124.830 -0.253 RESID 23 (S): HA 4.397 4.397 4.756 -0.359 RESID 23 (S): C 175.215 175.215 174.563 0.652 RESID 23 (S): CA 58.271 58.271 57.890 0.381 RESID 23 (S): CB 63.442 63.442 64.674 -1.232 RESID 23 (S): H 8.391 8.391 8.302 0.089 RESID 24 (S): N 126.697 126.697 122.561 4.136 RESID 24 (S): HA 4.129 4.129 4.183 -0.054 RESID 24 (S): C 172.950 172.950 175.416 -2.466 RESID 24 (S): CA 60.747 60.747 60.194 0.554 RESID 24 (S): CB 62.430 62.430 63.112 -0.682 RESID 24 (S): H 9.050 9.050 9.006 0.044 RESID 25 (R): N 120.375 120.375 120.466 -0.091 RESID 25 (R): HA 3.867 3.867 3.926 -0.059 RESID 25 (R): C 175.662 175.662 176.439 -0.777 RESID 25 (R): CA 57.542 57.542 57.955 -0.413 RESID 25 (R): CB 30.592 30.592 29.569 1.023 RESID 25 (R): H 7.499 7.499 8.107 -0.608 RESID 26 (W): N 115.667 115.667 117.412 -1.745 RESID 26 (W): HA 4.168 4.168 4.203 -0.035 RESID 26 (W): C 173.077 173.077 175.181 -2.104 RESID 26 (W): CA 56.158 56.158 56.122 0.036 RESID 26 (W): CB 28.553 28.553 29.171 -0.618 RESID 26 (W): H 7.098 7.098 7.173 -0.075 RESID 27 (K): N 112.484 112.484 113.014 -0.530 RESID 27 (K): HA 3.881 3.881 3.898 -0.017 RESID 27 (K): C 173.971 173.971 174.776 -0.805 RESID 27 (K): CA 56.287 56.287 57.393 -1.106 RESID 27 (K): CB 27.169 27.169 29.412 -2.243 RESID 27 (K): H 8.001 8.001 7.868 0.133 RESID 28 (W): N 110.998 110.998 113.874 -2.876 RESID 28 (W): HA 5.581 5.581 5.014 0.567 RESID 28 (W): C 175.710 175.710 174.982 0.728 RESID 28 (W): CA 55.284 55.284 55.303 -0.019 RESID 28 (W): CB 30.519 30.519 30.077 0.442 RESID 28 (W): H 6.947 6.947 7.633 -0.686 RESID 29 (C): N 121.176 121.176 121.527 -0.351 RESID 29 (C): HA 5.254 5.254 5.058 0.196 RESID 29 (C): C 173.157 173.157 175.069 -1.912 RESID 29 (C): CA 56.596 56.596 61.078 -4.482 RESID 29 (C): CB 41.518 41.518 26.225 15.293 RESID 29 (C): H 9.113 9.113 8.767 0.346 RESID 30 (V): N 117.187 117.187 120.635 -3.448 RESID 30 (V): HA 5.139 5.139 5.022 0.117 RESID 30 (V): C 173.269 173.269 174.768 -1.499 RESID 30 (V): CA 59.800 59.800 59.992 -0.192 RESID 30 (V): CB 35.909 35.909 35.353 0.556 RESID 30 (V): H 9.923 9.923 9.062 0.861 RESID 31 (L): N 120.354 120.354 124.512 -4.158 RESID 31 (L): HA 4.406 4.406 4.233 0.173 RESID 31 (L): C 176.285 176.285 177.628 -1.343 RESID 31 (L): CA 56.668 56.668 54.907 1.761 RESID 31 (L): CB 41.882 41.882 39.966 1.916 RESID 31 (L): H 8.331 8.331 8.645 -0.314 RESID 32 (A): N 124.391 124.391 129.579 -5.188 RESID 32 (A): HA 4.201 4.201 4.222 -0.021 RESID 32 (A): C 175.758 175.758 177.177 -1.419 RESID 32 (A): CA 52.881 52.881 52.737 0.144 RESID 32 (A): CB 19.229 19.229 19.715 -0.486 RESID 32 (A): H 8.366 8.366 7.757 0.609 RESID 33 (S): N 115.562 115.562 116.099 -0.537 RESID 33 (S): HA 4.763 4.763 4.650 0.113 RESID 33 (S): CA 56.062 56.062 56.768 -0.706 RESID 33 (S): CB 63.765 63.765 63.510 0.255 RESID 33 (S): H 8.188 8.188 8.496 -0.308 RESID 34 (P): HA 4.387 4.387 4.422 -0.035 RESID 34 (P): C 173.907 173.907 176.461 -2.554 RESID 34 (P): CA 63.667 63.667 63.919 -0.252 RESID 34 (P): CB 31.736 31.736 31.813 -0.077 N HA C CA CB H RESID 3 (C): 2.582 -0.180 -2.930 -2.816 11.816 0.084 RESID 4 (G): -0.475 ----- ----- 1.268 ----- 0.166 RESID 5 (K): 7.586 -0.123 -1.545 -0.375 -1.488 -2.787 RESID 6 (F): -1.049 -0.247 -1.210 -0.118 -0.386 -0.061 RESID 7 (M): -1.626 0.133 -0.122 1.946 -0.821 0.929 RESID 8 (W): 2.315 -0.065 -1.672 2.573 -1.468 1.332 RESID 9 (K): -1.919 0.051 -3.008 -0.932 -0.249 -0.384 RESID 10 (C): -3.600 0.147 -3.361 -3.823 17.347 -0.329 RESID 11 (K): -1.941 0.086 -0.857 -0.136 1.198 0.712 RESID 12 (N): 0.855 -0.063 0.049 -0.146 1.453 0.533 RESID 13 (S): 5.161 -0.287 -1.789 3.784 -0.366 0.681 RESID 14 (N): 0.043 0.042 -2.357 0.282 -0.634 0.675 RESID 15 (D): -2.598 0.055 -0.477 -0.129 0.799 -0.117 RESID 16 (C): 1.294 0.625 -3.737 -6.893 14.407 0.223 RESID 17 (C): -4.148 0.176 -4.269 -6.245 12.806 0.978 RESID 18 (K): -0.457 -0.298 -0.792 2.321 -1.068 0.483 RESID 19 (D): -4.166 0.013 -1.657 1.554 -2.251 0.106 RESID 20 (L): 3.666 0.254 -2.240 1.958 -1.014 0.827 RESID 21 (V): -3.900 0.070 -2.262 -1.645 1.247 0.774 RESID 22 (C): -5.830 0.218 -1.904 -5.170 14.605 0.019 RESID 23 (S): -0.253 -0.359 0.652 0.381 -1.232 0.089 RESID 24 (S): 4.136 -0.054 -2.466 0.554 -0.682 0.044 RESID 25 (R): -0.091 -0.059 -0.777 -0.413 1.023 -0.608 RESID 26 (W): -1.745 -0.035 -2.104 0.036 -0.618 -0.075 RESID 27 (K): -0.530 -0.017 -0.805 -1.106 -2.243 0.133 RESID 28 (W): -2.876 0.567 0.728 -0.019 0.442 -0.686 RESID 29 (C): -0.351 0.196 -1.912 -4.482 15.293 0.346 RESID 30 (V): -3.448 0.117 -1.499 -0.192 0.556 0.861 RESID 31 (L): -4.158 0.173 -1.343 1.761 1.916 -0.314 RESID 32 (A): -5.188 -0.021 -1.419 0.144 -0.486 0.609 RESID 33 (S): -0.537 0.113 ----- -0.706 0.255 -0.308 RESID 34 (P): ----- -0.035 -2.554 -0.252 -0.077 ----- DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 32 Average Difference: 0.707 +/- 3.094 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 34 Average Difference: -0.026 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 2.037 ppm Count: 31 Average Difference: 1.673 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 2.483 ppm Count: 33 Average Difference: 0.527 +/- 2.464 ppm DATA CS_STAT_INFO CB RMS: 6.352 ppm Count: 32 Average Difference: -2.511 +/- 5.928 ppm DATA CS_STAT_INFO HN RMS: 0.735 ppm Count: 32 Average Difference: -0.162 +/- 0.729 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 121.738 -0.090 RESID 2 (E): HA 4.501 4.501 4.638 -0.137 RESID 2 (E): C 173.747 173.747 175.750 -2.003 RESID 2 (E): CA 56.086 56.086 56.007 0.079 RESID 2 (E): CB 30.592 30.592 30.714 -0.122 RESID 2 (E): H 8.802 8.802 8.537 0.265 RESID 3 (C): N 119.267 119.267 117.613 1.654 RESID 3 (C): HA 4.568 4.568 4.812 -0.244 RESID 3 (C): C 171.833 171.833 174.804 -2.971 RESID 3 (C): CA 54.337 54.337 57.497 -3.160 RESID 3 (C): CB 41.809 41.809 29.519 12.290 RESID 3 (C): H 8.252 8.252 8.290 -0.038 RESID 4 (G): N 107.188 107.188 107.681 -0.493 RESID 4 (G): CA 46.766 46.766 45.467 1.299 RESID 4 (G): H 8.642 8.642 8.558 0.084 RESID 5 (K): N 124.281 124.281 117.066 7.215 RESID 5 (K): HA 3.978 3.978 4.082 -0.104 RESID 5 (K): C 172.710 172.710 174.246 -1.536 RESID 5 (K): CA 54.483 54.483 54.883 -0.400 RESID 5 (K): CB 32.688 32.688 33.773 -1.085 RESID 5 (K): H 5.250 5.250 7.930 -2.680 RESID 6 (F): N 119.437 119.437 120.495 -1.058 RESID 6 (F): HA 4.077 4.077 4.325 -0.248 RESID 6 (F): C 174.609 174.609 175.823 -1.214 RESID 6 (F): CA 59.363 59.363 59.476 -0.113 RESID 6 (F): CB 38.968 38.968 39.353 -0.386 RESID 6 (F): H 8.141 8.141 8.204 -0.063 RESID 7 (M): N 118.789 118.789 120.402 -1.613 RESID 7 (M): HA 2.968 2.968 2.835 0.133 RESID 7 (M): C 174.035 174.035 174.164 -0.129 RESID 7 (M): CA 58.125 58.125 56.178 1.948 RESID 7 (M): CB 29.062 29.062 29.861 -0.799 RESID 7 (M): H 9.152 9.152 8.236 0.916 RESID 8 (W): N 122.588 122.588 120.287 2.301 RESID 8 (W): HA 4.626 4.626 4.692 -0.066 RESID 8 (W): C 174.497 174.497 176.167 -1.670 RESID 8 (W): CA 57.397 57.397 54.824 2.573 RESID 8 (W): CB 28.697 28.697 30.167 -1.470 RESID 8 (W): H 8.796 8.796 7.468 1.328 RESID 9 (K): N 121.982 121.982 123.932 -1.950 RESID 9 (K): HA 4.639 4.639 4.591 0.048 RESID 9 (K): C 173.588 173.588 176.618 -3.030 RESID 9 (K): CA 57.251 57.251 58.178 -0.927 RESID 9 (K): CB 32.559 32.559 32.782 -0.223 RESID 9 (K): H 8.289 8.289 8.673 -0.384 RESID 10 (C): N 115.637 115.637 118.660 -3.023 RESID 10 (C): HA 5.000 5.000 4.838 0.162 RESID 10 (C): C 170.732 170.732 173.630 -2.898 RESID 10 (C): CA 53.609 53.609 57.666 -4.056 RESID 10 (C): CB 47.345 47.345 30.111 17.233 RESID 10 (C): H 8.131 8.131 8.532 -0.401 RESID 11 (K): N 119.567 119.567 120.733 -1.166 RESID 11 (K): HA 4.429 4.429 4.344 0.085 RESID 11 (K): C 174.737 174.737 175.885 -1.148 RESID 11 (K): CA 57.470 57.470 57.324 0.146 RESID 11 (K): CB 34.015 34.015 32.619 1.396 RESID 11 (K): H 9.543 9.543 8.759 0.784 RESID 12 (N): N 115.051 115.051 113.365 1.686 RESID 12 (N): HA 4.723 4.723 4.771 -0.048 RESID 12 (N): C 174.896 174.896 174.778 0.118 RESID 12 (N): CA 52.079 52.079 52.275 -0.196 RESID 12 (N): CB 40.935 40.935 39.127 1.808 RESID 12 (N): H 8.125 8.125 7.402 0.723 RESID 13 (S): N 117.741 117.741 113.345 4.396 RESID 13 (S): HA 4.116 4.116 4.435 -0.319 RESID 13 (S): C 173.269 173.269 175.111 -1.842 RESID 13 (S): CA 63.151 63.151 60.743 2.408 RESID 13 (S): CB 62.968 62.968 62.821 0.147 RESID 13 (S): H 9.317 9.317 8.723 0.594 RESID 14 (N): N 119.511 119.511 120.357 -0.846 RESID 14 (N): HA 4.648 4.648 4.599 0.049 RESID 14 (N): C 174.242 174.242 176.427 -2.185 RESID 14 (N): CA 55.139 55.139 55.705 -0.566 RESID 14 (N): CB 37.439 37.439 38.601 -1.162 RESID 14 (N): H 8.579 8.579 7.780 0.799 RESID 15 (D): N 116.823 116.823 119.315 -2.492 RESID 15 (D): HA 4.687 4.687 4.644 0.043 RESID 15 (D): C 175.614 175.614 175.986 -0.372 RESID 15 (D): CA 55.721 55.721 55.952 -0.231 RESID 15 (D): CB 42.465 42.465 41.593 0.872 RESID 15 (D): H 7.797 7.797 7.914 -0.117 RESID 16 (C): N 118.609 118.609 117.257 1.352 RESID 16 (C): HA 5.083 5.083 4.467 0.616 RESID 16 (C): C 172.327 172.327 176.113 -3.786 RESID 16 (C): CA 53.682 53.682 60.573 -6.891 RESID 16 (C): CB 41.809 41.809 27.483 14.326 RESID 16 (C): H 7.816 7.816 7.586 0.230 RESID 17 (C): N 120.994 120.994 125.208 -4.214 RESID 17 (C): HA 4.511 4.511 4.337 0.174 RESID 17 (C): C 170.811 170.811 175.073 -4.262 RESID 17 (C): CA 54.483 54.483 60.743 -6.260 RESID 17 (C): CB 40.134 40.134 27.339 12.795 RESID 17 (C): H 9.560 9.560 8.588 0.972 RESID 18 (K): N 118.089 118.089 118.669 -0.580 RESID 18 (K): HA 4.052 4.052 4.364 -0.312 RESID 18 (K): C 174.322 174.322 175.113 -0.791 RESID 18 (K): CA 58.562 58.562 56.272 2.290 RESID 18 (K): CB 32.631 32.631 33.724 -1.093 RESID 18 (K): H 8.004 8.004 7.542 0.462 RESID 19 (D): N 116.375 116.375 121.449 -5.074 RESID 19 (D): HA 4.295 4.295 4.386 -0.091 RESID 19 (D): C 172.790 172.790 174.285 -1.495 RESID 19 (D): CA 56.741 56.741 55.314 1.427 RESID 19 (D): CB 38.677 38.677 40.660 -1.983 RESID 19 (D): H 8.715 8.715 8.583 0.132 RESID 20 (L): N 120.437 120.437 116.713 3.724 RESID 20 (L): HA 5.229 5.229 4.984 0.245 RESID 20 (L): C 173.971 173.971 176.235 -2.264 RESID 20 (L): CA 54.920 54.920 53.044 1.876 RESID 20 (L): CB 44.577 44.577 45.705 -1.128 RESID 20 (L): H 8.286 8.286 7.486 0.800 RESID 21 (V): N 112.441 112.441 116.284 -3.843 RESID 21 (V): HA 4.579 4.579 4.507 0.072 RESID 21 (V): C 172.790 172.790 175.084 -2.294 RESID 21 (V): CA 58.999 58.999 60.669 -1.670 RESID 21 (V): CB 35.836 35.836 34.556 1.280 RESID 21 (V): H 9.324 9.324 8.553 0.771 RESID 22 (C): N 121.656 121.656 127.417 -5.761 RESID 22 (C): HA 4.806 4.806 4.585 0.221 RESID 22 (C): C 173.348 173.348 175.274 -1.926 RESID 22 (C): CA 54.629 54.629 59.817 -5.188 RESID 22 (C): CB 39.843 39.843 25.252 14.591 RESID 22 (C): H 8.806 8.806 8.792 0.014 RESID 23 (S): N 124.577 124.577 124.624 -0.047 RESID 23 (S): HA 4.397 4.397 4.767 -0.370 RESID 23 (S): C 175.215 175.215 174.632 0.583 RESID 23 (S): CA 58.271 58.271 57.858 0.413 RESID 23 (S): CB 63.442 63.442 64.644 -1.202 RESID 23 (S): H 8.391 8.391 8.280 0.111 RESID 24 (S): N 126.697 126.697 122.253 4.444 RESID 24 (S): HA 4.129 4.129 4.094 0.035 RESID 24 (S): C 172.950 172.950 175.046 -2.096 RESID 24 (S): CA 60.747 60.747 60.250 0.497 RESID 24 (S): CB 62.430 62.430 63.201 -0.771 RESID 24 (S): H 9.050 9.050 8.885 0.165 RESID 25 (R): N 120.375 120.375 119.680 0.695 RESID 25 (R): HA 3.867 3.867 3.887 -0.020 RESID 25 (R): C 175.662 175.662 176.583 -0.921 RESID 25 (R): CA 57.542 57.542 57.834 -0.292 RESID 25 (R): CB 30.592 30.592 29.539 1.053 RESID 25 (R): H 7.499 7.499 8.121 -0.622 RESID 26 (W): N 115.667 115.667 117.588 -1.921 RESID 26 (W): HA 4.168 4.168 4.203 -0.035 RESID 26 (W): C 173.077 173.077 175.114 -2.037 RESID 26 (W): CA 56.158 56.158 56.190 -0.032 RESID 26 (W): CB 28.553 28.553 29.195 -0.642 RESID 26 (W): H 7.098 7.098 7.189 -0.091 RESID 27 (K): N 112.484 112.484 112.907 -0.423 RESID 27 (K): HA 3.881 3.881 3.934 -0.053 RESID 27 (K): C 173.971 173.971 174.832 -0.861 RESID 27 (K): CA 56.287 56.287 57.429 -1.142 RESID 27 (K): CB 27.169 27.169 29.407 -2.237 RESID 27 (K): H 8.001 8.001 7.899 0.102 RESID 28 (W): N 110.998 110.998 113.846 -2.848 RESID 28 (W): HA 5.581 5.581 5.016 0.565 RESID 28 (W): C 175.710 175.710 174.981 0.729 RESID 28 (W): CA 55.284 55.284 55.306 -0.022 RESID 28 (W): CB 30.519 30.519 30.069 0.450 RESID 28 (W): H 6.947 6.947 7.627 -0.680 RESID 29 (C): N 121.176 121.176 121.542 -0.366 RESID 29 (C): HA 5.254 5.254 5.063 0.191 RESID 29 (C): C 173.157 173.157 175.079 -1.922 RESID 29 (C): CA 56.596 56.596 61.086 -4.490 RESID 29 (C): CB 41.518 41.518 26.217 15.301 RESID 29 (C): H 9.113 9.113 8.764 0.349 RESID 30 (V): N 117.187 117.187 120.666 -3.479 RESID 30 (V): HA 5.139 5.139 5.020 0.119 RESID 30 (V): C 173.269 173.269 174.771 -1.502 RESID 30 (V): CA 59.800 59.800 59.972 -0.172 RESID 30 (V): CB 35.909 35.909 35.321 0.588 RESID 30 (V): H 9.923 9.923 9.073 0.850 RESID 31 (L): N 120.354 120.354 124.447 -4.093 RESID 31 (L): HA 4.406 4.406 4.216 0.190 RESID 31 (L): C 176.285 176.285 177.578 -1.293 RESID 31 (L): CA 56.668 56.668 54.842 1.826 RESID 31 (L): CB 41.882 41.882 39.994 1.888 RESID 31 (L): H 8.331 8.331 8.598 -0.267 RESID 32 (A): N 124.391 124.391 129.851 -5.460 RESID 32 (A): HA 4.201 4.201 4.291 -0.090 RESID 32 (A): C 175.758 175.758 177.354 -1.596 RESID 32 (A): CA 52.881 52.881 52.165 0.716 RESID 32 (A): CB 19.229 19.229 19.364 -0.135 RESID 32 (A): H 8.366 8.366 8.000 0.366 RESID 33 (S): N 115.562 115.562 118.980 -3.418 RESID 33 (S): HA 4.763 4.763 4.656 0.107 RESID 33 (S): CA 56.062 56.062 56.326 -0.264 RESID 33 (S): CB 63.765 63.765 63.842 -0.077 RESID 33 (S): H 8.188 8.188 8.289 -0.101 RESID 34 (P): HA 4.387 4.387 4.497 -0.110 RESID 34 (P): C 173.907 173.907 176.728 -2.821 RESID 34 (P): CA 63.667 63.667 63.732 -0.065 RESID 34 (P): CB 31.736 31.736 31.920 -0.184 N HA C CA CB H RESID 3 (C): 1.654 -0.244 -2.971 -3.160 12.290 -0.038 RESID 4 (G): -0.493 ----- ----- 1.299 ----- 0.084 RESID 5 (K): 7.215 -0.104 -1.536 -0.400 -1.085 -2.680 RESID 6 (F): -1.058 -0.248 -1.214 -0.113 -0.386 -0.063 RESID 7 (M): -1.613 0.133 -0.129 1.948 -0.799 0.916 RESID 8 (W): 2.301 -0.066 -1.670 2.573 -1.470 1.328 RESID 9 (K): -1.950 0.048 -3.030 -0.927 -0.223 -0.384 RESID 10 (C): -3.023 0.162 -2.898 -4.056 17.233 -0.401 RESID 11 (K): -1.166 0.085 -1.148 0.146 1.396 0.784 RESID 12 (N): 1.686 -0.048 0.118 -0.196 1.808 0.723 RESID 13 (S): 4.396 -0.319 -1.842 2.408 0.147 0.594 RESID 14 (N): -0.846 0.049 -2.185 -0.566 -1.162 0.799 RESID 15 (D): -2.492 0.043 -0.372 -0.231 0.872 -0.117 RESID 16 (C): 1.352 0.616 -3.786 -6.891 14.326 0.230 RESID 17 (C): -4.214 0.174 -4.262 -6.260 12.795 0.972 RESID 18 (K): -0.580 -0.312 -0.791 2.290 -1.093 0.462 RESID 19 (D): -5.074 -0.091 -1.495 1.427 -1.983 0.132 RESID 20 (L): 3.724 0.245 -2.264 1.876 -1.128 0.800 RESID 21 (V): -3.843 0.072 -2.294 -1.670 1.280 0.771 RESID 22 (C): -5.761 0.221 -1.926 -5.188 14.591 0.014 RESID 23 (S): -0.047 -0.370 0.583 0.413 -1.202 0.111 RESID 24 (S): 4.444 0.035 -2.096 0.497 -0.771 0.165 RESID 25 (R): 0.695 -0.020 -0.921 -0.292 1.053 -0.622 RESID 26 (W): -1.921 -0.035 -2.037 -0.032 -0.642 -0.091 RESID 27 (K): -0.423 -0.053 -0.861 -1.142 -2.237 0.102 RESID 28 (W): -2.848 0.565 0.729 -0.022 0.450 -0.680 RESID 29 (C): -0.366 0.191 -1.922 -4.490 15.301 0.349 RESID 30 (V): -3.479 0.119 -1.502 -0.172 0.588 0.850 RESID 31 (L): -4.093 0.190 -1.293 1.826 1.888 -0.267 RESID 32 (A): -5.460 -0.090 -1.596 0.716 -0.135 0.366 RESID 33 (S): -3.418 0.107 ----- -0.264 -0.077 -0.101 RESID 34 (P): ----- -0.110 -2.821 -0.065 -0.184 ----- DATA CS_STAT_INFO N RMS: 3.151 ppm Count: 32 Average Difference: 0.837 +/- 3.086 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 34 Average Difference: -0.015 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 2.010 ppm Count: 31 Average Difference: 1.659 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 2.455 ppm Count: 33 Average Difference: 0.565 +/- 2.426 ppm DATA CS_STAT_INFO CB RMS: 6.365 ppm Count: 32 Average Difference: -2.541 +/- 5.929 ppm DATA CS_STAT_INFO HN RMS: 0.723 ppm Count: 32 Average Difference: -0.168 +/- 0.715 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 122.942 -1.294 RESID 2 (E): HA 4.501 4.501 4.306 0.195 RESID 2 (E): C 173.747 173.747 175.870 -2.123 RESID 2 (E): CA 56.086 56.086 56.583 -0.497 RESID 2 (E): CB 30.592 30.592 30.085 0.507 RESID 2 (E): H 8.802 8.802 8.520 0.282 RESID 3 (C): N 119.267 119.267 116.648 2.619 RESID 3 (C): HA 4.568 4.568 4.781 -0.213 RESID 3 (C): C 171.833 171.833 174.815 -2.982 RESID 3 (C): CA 54.337 54.337 57.050 -2.713 RESID 3 (C): CB 41.809 41.809 30.034 11.775 RESID 3 (C): H 8.252 8.252 7.998 0.254 RESID 4 (G): N 107.188 107.188 107.613 -0.425 RESID 4 (G): CA 46.766 46.766 45.510 1.256 RESID 4 (G): H 8.642 8.642 8.498 0.144 RESID 5 (K): N 124.281 124.281 116.879 7.402 RESID 5 (K): HA 3.978 3.978 4.085 -0.107 RESID 5 (K): C 172.710 172.710 174.253 -1.543 RESID 5 (K): CA 54.483 54.483 54.832 -0.349 RESID 5 (K): CB 32.688 32.688 33.963 -1.275 RESID 5 (K): H 5.250 5.250 7.954 -2.704 RESID 6 (F): N 119.437 119.437 120.483 -1.046 RESID 6 (F): HA 4.077 4.077 4.324 -0.247 RESID 6 (F): C 174.609 174.609 175.826 -1.217 RESID 6 (F): CA 59.363 59.363 59.481 -0.118 RESID 6 (F): CB 38.968 38.968 39.357 -0.389 RESID 6 (F): H 8.141 8.141 8.203 -0.062 RESID 7 (M): N 118.789 118.789 120.375 -1.586 RESID 7 (M): HA 2.968 2.968 2.835 0.133 RESID 7 (M): C 174.035 174.035 174.169 -0.134 RESID 7 (M): CA 58.125 58.125 56.182 1.942 RESID 7 (M): CB 29.062 29.062 29.866 -0.804 RESID 7 (M): H 9.152 9.152 8.229 0.923 RESID 8 (W): N 122.588 122.588 120.284 2.304 RESID 8 (W): HA 4.626 4.626 4.691 -0.065 RESID 8 (W): C 174.497 174.497 176.172 -1.675 RESID 8 (W): CA 57.397 57.397 54.834 2.563 RESID 8 (W): CB 28.697 28.697 30.162 -1.464 RESID 8 (W): H 8.796 8.796 7.466 1.330 RESID 9 (K): N 121.982 121.982 123.917 -1.935 RESID 9 (K): HA 4.639 4.639 4.588 0.051 RESID 9 (K): C 173.588 173.588 176.590 -3.002 RESID 9 (K): CA 57.251 57.251 58.193 -0.942 RESID 9 (K): CB 32.559 32.559 32.811 -0.252 RESID 9 (K): H 8.289 8.289 8.673 -0.384 RESID 10 (C): N 115.637 115.637 118.842 -3.205 RESID 10 (C): HA 5.000 5.000 4.855 0.145 RESID 10 (C): C 170.732 170.732 173.655 -2.923 RESID 10 (C): CA 53.609 53.609 57.643 -4.034 RESID 10 (C): CB 47.345 47.345 29.901 17.445 RESID 10 (C): H 8.131 8.131 8.532 -0.401 RESID 11 (K): N 119.567 119.567 121.524 -1.957 RESID 11 (K): HA 4.429 4.429 4.345 0.084 RESID 11 (K): C 174.737 174.737 175.583 -0.846 RESID 11 (K): CA 57.470 57.470 57.637 -0.167 RESID 11 (K): CB 34.015 34.015 32.822 1.193 RESID 11 (K): H 9.543 9.543 8.813 0.730 RESID 12 (N): N 115.051 115.051 113.882 1.169 RESID 12 (N): HA 4.723 4.723 4.786 -0.063 RESID 12 (N): C 174.896 174.896 174.552 0.344 RESID 12 (N): CA 52.079 52.079 52.255 -0.176 RESID 12 (N): CB 40.935 40.935 39.434 1.500 RESID 12 (N): H 8.125 8.125 7.617 0.508 RESID 13 (S): N 117.741 117.741 113.877 3.864 RESID 13 (S): HA 4.116 4.116 4.362 -0.246 RESID 13 (S): C 173.269 173.269 175.242 -1.973 RESID 13 (S): CA 63.151 63.151 59.920 3.231 RESID 13 (S): CB 62.968 62.968 63.166 -0.198 RESID 13 (S): H 9.317 9.317 8.645 0.672 RESID 14 (N): N 119.511 119.511 119.551 -0.040 RESID 14 (N): HA 4.648 4.648 4.545 0.103 RESID 14 (N): C 174.242 174.242 176.164 -1.922 RESID 14 (N): CA 55.139 55.139 55.285 -0.146 RESID 14 (N): CB 37.439 37.439 38.563 -1.125 RESID 14 (N): H 8.579 8.579 7.887 0.692 RESID 15 (D): N 116.823 116.823 119.187 -2.364 RESID 15 (D): HA 4.687 4.687 4.627 0.060 RESID 15 (D): C 175.614 175.614 175.997 -0.383 RESID 15 (D): CA 55.721 55.721 55.735 -0.014 RESID 15 (D): CB 42.465 42.465 41.600 0.865 RESID 15 (D): H 7.797 7.797 7.867 -0.070 RESID 16 (C): N 118.609 118.609 117.469 1.140 RESID 16 (C): HA 5.083 5.083 4.458 0.625 RESID 16 (C): C 172.327 172.327 176.061 -3.734 RESID 16 (C): CA 53.682 53.682 60.592 -6.910 RESID 16 (C): CB 41.809 41.809 27.447 14.362 RESID 16 (C): H 7.816 7.816 7.580 0.236 RESID 17 (C): N 120.994 120.994 124.596 -3.602 RESID 17 (C): HA 4.511 4.511 4.339 0.172 RESID 17 (C): C 170.811 170.811 174.942 -4.131 RESID 17 (C): CA 54.483 54.483 60.599 -6.116 RESID 17 (C): CB 40.134 40.134 27.323 12.811 RESID 17 (C): H 9.560 9.560 8.531 1.028 RESID 18 (K): N 118.089 118.089 118.910 -0.821 RESID 18 (K): HA 4.052 4.052 4.359 -0.307 RESID 18 (K): C 174.322 174.322 175.268 -0.946 RESID 18 (K): CA 58.562 58.562 56.200 2.362 RESID 18 (K): CB 32.631 32.631 33.596 -0.965 RESID 18 (K): H 8.004 8.004 7.629 0.375 RESID 19 (D): N 116.375 116.375 121.379 -5.004 RESID 19 (D): HA 4.295 4.295 4.380 -0.085 RESID 19 (D): C 172.790 172.790 174.090 -1.300 RESID 19 (D): CA 56.741 56.741 55.378 1.363 RESID 19 (D): CB 38.677 38.677 40.751 -2.074 RESID 19 (D): H 8.715 8.715 8.650 0.065 RESID 20 (L): N 120.437 120.437 116.971 3.466 RESID 20 (L): HA 5.229 5.229 4.962 0.267 RESID 20 (L): C 173.971 173.971 176.273 -2.302 RESID 20 (L): CA 54.920 54.920 52.858 2.062 RESID 20 (L): CB 44.577 44.577 45.379 -0.802 RESID 20 (L): H 8.286 8.286 7.473 0.813 RESID 21 (V): N 112.441 112.441 116.145 -3.704 RESID 21 (V): HA 4.579 4.579 4.498 0.081 RESID 21 (V): C 172.790 172.790 175.060 -2.270 RESID 21 (V): CA 58.999 58.999 60.670 -1.671 RESID 21 (V): CB 35.836 35.836 34.536 1.300 RESID 21 (V): H 9.324 9.324 8.530 0.794 RESID 22 (C): N 121.656 121.656 126.815 -5.159 RESID 22 (C): HA 4.806 4.806 4.580 0.226 RESID 22 (C): C 173.348 173.348 175.506 -2.158 RESID 22 (C): CA 54.629 54.629 60.002 -5.373 RESID 22 (C): CB 39.843 39.843 25.292 14.551 RESID 22 (C): H 8.806 8.806 8.799 0.007 RESID 23 (S): N 124.577 124.577 123.903 0.674 RESID 23 (S): HA 4.397 4.397 4.817 -0.420 RESID 23 (S): C 175.215 175.215 174.224 0.991 RESID 23 (S): CA 58.271 58.271 57.266 1.005 RESID 23 (S): CB 63.442 63.442 65.442 -2.000 RESID 23 (S): H 8.391 8.391 8.247 0.144 RESID 24 (S): N 126.697 126.697 122.465 4.232 RESID 24 (S): HA 4.129 4.129 4.088 0.041 RESID 24 (S): C 172.950 172.950 175.519 -2.569 RESID 24 (S): CA 60.747 60.747 60.671 0.076 RESID 24 (S): CB 62.430 62.430 63.377 -0.947 RESID 24 (S): H 9.050 9.050 8.886 0.164 RESID 25 (R): N 120.375 120.375 121.685 -1.310 RESID 25 (R): HA 3.867 3.867 3.848 0.019 RESID 25 (R): C 175.662 175.662 176.326 -0.664 RESID 25 (R): CA 57.542 57.542 57.961 -0.419 RESID 25 (R): CB 30.592 30.592 29.659 0.933 RESID 25 (R): H 7.499 7.499 8.120 -0.621 RESID 26 (W): N 115.667 115.667 116.343 -0.676 RESID 26 (W): HA 4.168 4.168 4.181 -0.013 RESID 26 (W): C 173.077 173.077 174.799 -1.722 RESID 26 (W): CA 56.158 56.158 56.145 0.013 RESID 26 (W): CB 28.553 28.553 29.417 -0.864 RESID 26 (W): H 7.098 7.098 7.038 0.060 RESID 27 (K): N 112.484 112.484 112.549 -0.065 RESID 27 (K): HA 3.881 3.881 3.991 -0.110 RESID 27 (K): C 173.971 173.971 174.837 -0.866 RESID 27 (K): CA 56.287 56.287 56.973 -0.686 RESID 27 (K): CB 27.169 27.169 29.846 -2.677 RESID 27 (K): H 8.001 8.001 7.692 0.309 RESID 28 (W): N 110.998 110.998 113.829 -2.831 RESID 28 (W): HA 5.581 5.581 5.016 0.565 RESID 28 (W): C 175.710 175.710 174.979 0.731 RESID 28 (W): CA 55.284 55.284 55.315 -0.030 RESID 28 (W): CB 30.519 30.519 30.063 0.456 RESID 28 (W): H 6.947 6.947 7.624 -0.677 RESID 29 (C): N 121.176 121.176 122.050 -0.874 RESID 29 (C): HA 5.254 5.254 5.094 0.160 RESID 29 (C): C 173.157 173.157 174.960 -1.803 RESID 29 (C): CA 56.596 56.596 60.866 -4.270 RESID 29 (C): CB 41.518 41.518 26.452 15.066 RESID 29 (C): H 9.113 9.113 8.794 0.319 RESID 30 (V): N 117.187 117.187 121.070 -3.883 RESID 30 (V): HA 5.139 5.139 5.046 0.093 RESID 30 (V): C 173.269 173.269 174.801 -1.532 RESID 30 (V): CA 59.800 59.800 59.346 0.454 RESID 30 (V): CB 35.909 35.909 34.997 0.912 RESID 30 (V): H 9.923 9.923 9.106 0.817 RESID 31 (L): N 120.354 120.354 124.235 -3.881 RESID 31 (L): HA 4.406 4.406 4.164 0.242 RESID 31 (L): C 176.285 176.285 177.819 -1.534 RESID 31 (L): CA 56.668 56.668 54.996 1.672 RESID 31 (L): CB 41.882 41.882 40.076 1.806 RESID 31 (L): H 8.331 8.331 8.566 -0.235 RESID 32 (A): N 124.391 124.391 128.898 -4.507 RESID 32 (A): HA 4.201 4.201 4.230 -0.029 RESID 32 (A): C 175.758 175.758 176.542 -0.784 RESID 32 (A): CA 52.881 52.881 52.942 -0.061 RESID 32 (A): CB 19.229 19.229 19.380 -0.151 RESID 32 (A): H 8.366 8.366 7.815 0.551 RESID 33 (S): N 115.562 115.562 118.693 -3.131 RESID 33 (S): HA 4.763 4.763 4.769 -0.006 RESID 33 (S): CA 56.062 56.062 57.046 -0.984 RESID 33 (S): CB 63.765 63.765 63.902 -0.137 RESID 33 (S): H 8.188 8.188 8.241 -0.053 RESID 34 (P): HA 4.387 4.387 4.398 -0.011 RESID 34 (P): C 173.907 173.907 176.414 -2.507 RESID 34 (P): CA 63.667 63.667 64.094 -0.427 RESID 34 (P): CB 31.736 31.736 31.952 -0.216 N HA C CA CB H RESID 3 (C): 2.619 -0.213 -2.982 -2.713 11.775 0.254 RESID 4 (G): -0.425 ----- ----- 1.256 ----- 0.144 RESID 5 (K): 7.402 -0.107 -1.543 -0.349 -1.275 -2.704 RESID 6 (F): -1.046 -0.247 -1.217 -0.118 -0.389 -0.062 RESID 7 (M): -1.586 0.133 -0.134 1.942 -0.804 0.923 RESID 8 (W): 2.304 -0.065 -1.675 2.563 -1.464 1.330 RESID 9 (K): -1.935 0.051 -3.002 -0.942 -0.252 -0.384 RESID 10 (C): -3.205 0.145 -2.923 -4.034 17.445 -0.401 RESID 11 (K): -1.957 0.084 -0.846 -0.167 1.193 0.730 RESID 12 (N): 1.169 -0.063 0.344 -0.176 1.500 0.508 RESID 13 (S): 3.864 -0.246 -1.973 3.231 -0.198 0.672 RESID 14 (N): -0.040 0.103 -1.922 -0.146 -1.125 0.692 RESID 15 (D): -2.364 0.060 -0.383 -0.014 0.865 -0.070 RESID 16 (C): 1.140 0.625 -3.734 -6.910 14.362 0.236 RESID 17 (C): -3.602 0.172 -4.131 -6.116 12.811 1.028 RESID 18 (K): -0.821 -0.307 -0.946 2.362 -0.965 0.375 RESID 19 (D): -5.004 -0.085 -1.300 1.363 -2.074 0.065 RESID 20 (L): 3.466 0.267 -2.302 2.062 -0.802 0.813 RESID 21 (V): -3.704 0.081 -2.270 -1.671 1.300 0.794 RESID 22 (C): -5.159 0.226 -2.158 -5.373 14.551 0.007 RESID 23 (S): 0.674 -0.420 0.991 1.005 -2.000 0.144 RESID 24 (S): 4.232 0.041 -2.569 0.076 -0.947 0.164 RESID 25 (R): -1.310 0.019 -0.664 -0.419 0.933 -0.621 RESID 26 (W): -0.676 -0.013 -1.722 0.013 -0.864 0.060 RESID 27 (K): -0.065 -0.110 -0.866 -0.686 -2.677 0.309 RESID 28 (W): -2.831 0.565 0.731 -0.030 0.456 -0.677 RESID 29 (C): -0.874 0.160 -1.803 -4.270 15.066 0.319 RESID 30 (V): -3.883 0.093 -1.532 0.454 0.912 0.817 RESID 31 (L): -3.881 0.242 -1.534 1.672 1.806 -0.235 RESID 32 (A): -4.507 -0.029 -0.784 -0.061 -0.151 0.551 RESID 33 (S): -3.131 -0.006 ----- -0.984 -0.137 -0.053 RESID 34 (P): ----- -0.011 -2.507 -0.427 -0.216 ----- DATA CS_STAT_INFO N RMS: 3.031 ppm Count: 32 Average Difference: 0.826 +/- 2.963 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 34 Average Difference: -0.031 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 1.984 ppm Count: 31 Average Difference: 1.596 +/- 1.198 ppm DATA CS_STAT_INFO CA RMS: 2.461 ppm Count: 33 Average Difference: 0.549 +/- 2.436 ppm DATA CS_STAT_INFO CB RMS: 6.345 ppm Count: 32 Average Difference: -2.473 +/- 5.937 ppm DATA CS_STAT_INFO HN RMS: 0.725 ppm Count: 32 Average Difference: -0.188 +/- 0.711 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 120.588 1.060 RESID 2 (E): HA 4.501 4.501 4.517 -0.016 RESID 2 (E): C 173.747 173.747 175.905 -2.158 RESID 2 (E): CA 56.086 56.086 56.270 -0.184 RESID 2 (E): CB 30.592 30.592 30.395 0.197 RESID 2 (E): H 8.802 8.802 8.497 0.305 RESID 3 (C): N 119.267 119.267 116.896 2.371 RESID 3 (C): HA 4.568 4.568 4.780 -0.212 RESID 3 (C): C 171.833 171.833 174.772 -2.939 RESID 3 (C): CA 54.337 54.337 57.285 -2.948 RESID 3 (C): CB 41.809 41.809 29.774 12.035 RESID 3 (C): H 8.252 8.252 8.239 0.013 RESID 4 (G): N 107.188 107.188 107.626 -0.438 RESID 4 (G): CA 46.766 46.766 45.479 1.287 RESID 4 (G): H 8.642 8.642 8.516 0.126 RESID 5 (K): N 124.281 124.281 116.914 7.367 RESID 5 (K): HA 3.978 3.978 4.082 -0.104 RESID 5 (K): C 172.710 172.710 174.250 -1.540 RESID 5 (K): CA 54.483 54.483 54.837 -0.354 RESID 5 (K): CB 32.688 32.688 33.918 -1.230 RESID 5 (K): H 5.250 5.250 7.932 -2.682 RESID 6 (F): N 119.437 119.437 120.498 -1.061 RESID 6 (F): HA 4.077 4.077 4.323 -0.246 RESID 6 (F): C 174.609 174.609 175.821 -1.212 RESID 6 (F): CA 59.363 59.363 59.464 -0.101 RESID 6 (F): CB 38.968 38.968 39.346 -0.378 RESID 6 (F): H 8.141 8.141 8.203 -0.062 RESID 7 (M): N 118.789 118.789 120.371 -1.582 RESID 7 (M): HA 2.968 2.968 2.844 0.124 RESID 7 (M): C 174.035 174.035 174.159 -0.124 RESID 7 (M): CA 58.125 58.125 56.190 1.935 RESID 7 (M): CB 29.062 29.062 29.852 -0.790 RESID 7 (M): H 9.152 9.152 8.247 0.905 RESID 8 (W): N 122.588 122.588 120.316 2.272 RESID 8 (W): HA 4.626 4.626 4.695 -0.069 RESID 8 (W): C 174.497 174.497 176.107 -1.610 RESID 8 (W): CA 57.397 57.397 54.769 2.628 RESID 8 (W): CB 28.697 28.697 30.180 -1.483 RESID 8 (W): H 8.796 8.796 7.467 1.329 RESID 9 (K): N 121.982 121.982 123.889 -1.907 RESID 9 (K): HA 4.639 4.639 4.588 0.051 RESID 9 (K): C 173.588 173.588 176.452 -2.864 RESID 9 (K): CA 57.251 57.251 58.036 -0.785 RESID 9 (K): CB 32.559 32.559 32.644 -0.085 RESID 9 (K): H 8.289 8.289 8.671 -0.382 RESID 10 (C): N 115.637 115.637 118.609 -2.972 RESID 10 (C): HA 5.000 5.000 4.854 0.146 RESID 10 (C): C 170.732 170.732 173.855 -3.123 RESID 10 (C): CA 53.609 53.609 57.437 -3.828 RESID 10 (C): CB 47.345 47.345 30.059 17.286 RESID 10 (C): H 8.131 8.131 8.555 -0.424 RESID 11 (K): N 119.567 119.567 119.486 0.081 RESID 11 (K): HA 4.429 4.429 4.289 0.140 RESID 11 (K): C 174.737 174.737 175.704 -0.967 RESID 11 (K): CA 57.470 57.470 57.333 0.137 RESID 11 (K): CB 34.015 34.015 32.681 1.334 RESID 11 (K): H 9.543 9.543 8.660 0.883 RESID 12 (N): N 115.051 115.051 116.158 -1.107 RESID 12 (N): HA 4.723 4.723 4.782 -0.059 RESID 12 (N): C 174.896 174.896 174.813 0.083 RESID 12 (N): CA 52.079 52.079 52.601 -0.522 RESID 12 (N): CB 40.935 40.935 40.863 0.072 RESID 12 (N): H 8.125 8.125 7.541 0.584 RESID 13 (S): N 117.741 117.741 114.844 2.897 RESID 13 (S): HA 4.116 4.116 4.514 -0.398 RESID 13 (S): C 173.269 173.269 175.265 -1.996 RESID 13 (S): CA 63.151 63.151 59.883 3.268 RESID 13 (S): CB 62.968 62.968 63.659 -0.691 RESID 13 (S): H 9.317 9.317 8.753 0.564 RESID 14 (N): N 119.511 119.511 118.571 0.940 RESID 14 (N): HA 4.648 4.648 4.626 0.022 RESID 14 (N): C 174.242 174.242 176.252 -2.010 RESID 14 (N): CA 55.139 55.139 54.587 0.553 RESID 14 (N): CB 37.439 37.439 37.914 -0.476 RESID 14 (N): H 8.579 8.579 8.275 0.304 RESID 15 (D): N 116.823 116.823 119.694 -2.871 RESID 15 (D): HA 4.687 4.687 4.641 0.046 RESID 15 (D): C 175.614 175.614 176.099 -0.485 RESID 15 (D): CA 55.721 55.721 55.448 0.273 RESID 15 (D): CB 42.465 42.465 41.615 0.850 RESID 15 (D): H 7.797 7.797 7.779 0.018 RESID 16 (C): N 118.609 118.609 117.534 1.075 RESID 16 (C): HA 5.083 5.083 4.456 0.627 RESID 16 (C): C 172.327 172.327 176.070 -3.743 RESID 16 (C): CA 53.682 53.682 60.564 -6.882 RESID 16 (C): CB 41.809 41.809 27.435 14.374 RESID 16 (C): H 7.816 7.816 7.602 0.214 RESID 17 (C): N 120.994 120.994 125.211 -4.217 RESID 17 (C): HA 4.511 4.511 4.331 0.180 RESID 17 (C): C 170.811 170.811 175.075 -4.264 RESID 17 (C): CA 54.483 54.483 60.745 -6.262 RESID 17 (C): CB 40.134 40.134 27.337 12.797 RESID 17 (C): H 9.560 9.560 8.587 0.973 RESID 18 (K): N 118.089 118.089 119.000 -0.911 RESID 18 (K): HA 4.052 4.052 4.390 -0.338 RESID 18 (K): C 174.322 174.322 175.112 -0.790 RESID 18 (K): CA 58.562 58.562 56.213 2.349 RESID 18 (K): CB 32.631 32.631 33.909 -1.278 RESID 18 (K): H 8.004 8.004 7.625 0.379 RESID 19 (D): N 116.375 116.375 118.658 -2.283 RESID 19 (D): HA 4.295 4.295 4.291 0.004 RESID 19 (D): C 172.790 172.790 174.607 -1.817 RESID 19 (D): CA 56.741 56.741 55.369 1.372 RESID 19 (D): CB 38.677 38.677 40.433 -1.756 RESID 19 (D): H 8.715 8.715 8.631 0.084 RESID 20 (L): N 120.437 120.437 117.529 2.908 RESID 20 (L): HA 5.229 5.229 5.040 0.189 RESID 20 (L): C 173.971 173.971 176.480 -2.509 RESID 20 (L): CA 54.920 54.920 53.171 1.749 RESID 20 (L): CB 44.577 44.577 45.469 -0.892 RESID 20 (L): H 8.286 8.286 7.494 0.792 RESID 21 (V): N 112.441 112.441 116.160 -3.719 RESID 21 (V): HA 4.579 4.579 4.509 0.070 RESID 21 (V): C 172.790 172.790 175.099 -2.309 RESID 21 (V): CA 58.999 58.999 60.876 -1.877 RESID 21 (V): CB 35.836 35.836 34.772 1.064 RESID 21 (V): H 9.324 9.324 8.538 0.786 RESID 22 (C): N 121.656 121.656 126.858 -5.202 RESID 22 (C): HA 4.806 4.806 4.588 0.218 RESID 22 (C): C 173.348 173.348 175.429 -2.081 RESID 22 (C): CA 54.629 54.629 60.006 -5.377 RESID 22 (C): CB 39.843 39.843 25.343 14.500 RESID 22 (C): H 8.806 8.806 8.811 -0.005 RESID 23 (S): N 124.577 124.577 123.900 0.677 RESID 23 (S): HA 4.397 4.397 4.830 -0.433 RESID 23 (S): C 175.215 175.215 174.553 0.662 RESID 23 (S): CA 58.271 58.271 57.109 1.162 RESID 23 (S): CB 63.442 63.442 64.945 -1.503 RESID 23 (S): H 8.391 8.391 8.233 0.158 RESID 24 (S): N 126.697 126.697 122.094 4.603 RESID 24 (S): HA 4.129 4.129 4.084 0.045 RESID 24 (S): C 172.950 172.950 175.145 -2.195 RESID 24 (S): CA 60.747 60.747 60.387 0.360 RESID 24 (S): CB 62.430 62.430 63.394 -0.964 RESID 24 (S): H 9.050 9.050 8.826 0.224 RESID 25 (R): N 120.375 120.375 120.618 -0.243 RESID 25 (R): HA 3.867 3.867 3.867 -0.000 RESID 25 (R): C 175.662 175.662 176.311 -0.649 RESID 25 (R): CA 57.542 57.542 57.679 -0.137 RESID 25 (R): CB 30.592 30.592 29.631 0.961 RESID 25 (R): H 7.499 7.499 8.075 -0.576 RESID 26 (W): N 115.667 115.667 117.597 -1.930 RESID 26 (W): HA 4.168 4.168 4.207 -0.039 RESID 26 (W): C 173.077 173.077 175.077 -2.000 RESID 26 (W): CA 56.158 56.158 56.186 -0.028 RESID 26 (W): CB 28.553 28.553 29.242 -0.690 RESID 26 (W): H 7.098 7.098 7.190 -0.092 RESID 27 (K): N 112.484 112.484 112.957 -0.473 RESID 27 (K): HA 3.881 3.881 3.935 -0.054 RESID 27 (K): C 173.971 173.971 174.838 -0.867 RESID 27 (K): CA 56.287 56.287 57.418 -1.131 RESID 27 (K): CB 27.169 27.169 29.396 -2.227 RESID 27 (K): H 8.001 8.001 7.899 0.102 RESID 28 (W): N 110.998 110.998 113.843 -2.845 RESID 28 (W): HA 5.581 5.581 5.016 0.565 RESID 28 (W): C 175.710 175.710 174.981 0.729 RESID 28 (W): CA 55.284 55.284 55.311 -0.027 RESID 28 (W): CB 30.519 30.519 30.062 0.456 RESID 28 (W): H 6.947 6.947 7.624 -0.677 RESID 29 (C): N 121.176 121.176 121.722 -0.546 RESID 29 (C): HA 5.254 5.254 5.051 0.203 RESID 29 (C): C 173.157 173.157 175.199 -2.042 RESID 29 (C): CA 56.596 56.596 60.554 -3.958 RESID 29 (C): CB 41.518 41.518 26.459 15.059 RESID 29 (C): H 9.113 9.113 8.753 0.360 RESID 30 (V): N 117.187 117.187 119.292 -2.105 RESID 30 (V): HA 5.139 5.139 5.101 0.038 RESID 30 (V): C 173.269 173.269 174.882 -1.613 RESID 30 (V): CA 59.800 59.800 59.859 -0.059 RESID 30 (V): CB 35.909 35.909 35.353 0.556 RESID 30 (V): H 9.923 9.923 9.059 0.864 RESID 31 (L): N 120.354 120.354 123.914 -3.560 RESID 31 (L): HA 4.406 4.406 4.219 0.187 RESID 31 (L): C 176.285 176.285 177.573 -1.288 RESID 31 (L): CA 56.668 56.668 54.972 1.696 RESID 31 (L): CB 41.882 41.882 39.805 2.077 RESID 31 (L): H 8.331 8.331 8.649 -0.318 RESID 32 (A): N 124.391 124.391 129.225 -4.834 RESID 32 (A): HA 4.201 4.201 4.276 -0.075 RESID 32 (A): C 175.758 175.758 177.319 -1.561 RESID 32 (A): CA 52.881 52.881 52.311 0.570 RESID 32 (A): CB 19.229 19.229 19.450 -0.221 RESID 32 (A): H 8.366 8.366 8.003 0.363 RESID 33 (S): N 115.562 115.562 117.087 -1.525 RESID 33 (S): HA 4.763 4.763 4.666 0.097 RESID 33 (S): CA 56.062 56.062 56.239 -0.177 RESID 33 (S): CB 63.765 63.765 64.136 -0.371 RESID 33 (S): H 8.188 8.188 8.398 -0.210 RESID 34 (P): HA 4.387 4.387 4.573 -0.186 RESID 34 (P): C 173.907 173.907 176.764 -2.857 RESID 34 (P): CA 63.667 63.667 64.276 -0.609 RESID 34 (P): CB 31.736 31.736 32.127 -0.391 N HA C CA CB H RESID 3 (C): 2.371 -0.212 -2.939 -2.948 12.035 0.013 RESID 4 (G): -0.438 ----- ----- 1.287 ----- 0.126 RESID 5 (K): 7.367 -0.104 -1.540 -0.354 -1.230 -2.682 RESID 6 (F): -1.061 -0.246 -1.212 -0.101 -0.378 -0.062 RESID 7 (M): -1.582 0.124 -0.124 1.935 -0.790 0.905 RESID 8 (W): 2.272 -0.069 -1.610 2.628 -1.483 1.329 RESID 9 (K): -1.907 0.051 -2.864 -0.785 -0.085 -0.382 RESID 10 (C): -2.972 0.146 -3.123 -3.828 17.286 -0.424 RESID 11 (K): 0.081 0.140 -0.967 0.137 1.334 0.883 RESID 12 (N): -1.107 -0.059 0.083 -0.522 0.072 0.584 RESID 13 (S): 2.897 -0.398 -1.996 3.268 -0.691 0.564 RESID 14 (N): 0.940 0.022 -2.010 0.553 -0.476 0.304 RESID 15 (D): -2.871 0.046 -0.485 0.273 0.850 0.018 RESID 16 (C): 1.075 0.627 -3.743 -6.882 14.374 0.214 RESID 17 (C): -4.217 0.180 -4.264 -6.262 12.797 0.973 RESID 18 (K): -0.911 -0.338 -0.790 2.349 -1.278 0.379 RESID 19 (D): -2.283 0.004 -1.817 1.372 -1.756 0.084 RESID 20 (L): 2.908 0.189 -2.509 1.749 -0.892 0.792 RESID 21 (V): -3.719 0.070 -2.309 -1.877 1.064 0.786 RESID 22 (C): -5.202 0.218 -2.081 -5.377 14.500 -0.005 RESID 23 (S): 0.677 -0.433 0.662 1.162 -1.503 0.158 RESID 24 (S): 4.603 0.045 -2.195 0.360 -0.964 0.224 RESID 25 (R): -0.243 -0.000 -0.649 -0.137 0.961 -0.576 RESID 26 (W): -1.930 -0.039 -2.000 -0.028 -0.690 -0.092 RESID 27 (K): -0.473 -0.054 -0.867 -1.131 -2.227 0.102 RESID 28 (W): -2.845 0.565 0.729 -0.027 0.456 -0.677 RESID 29 (C): -0.546 0.203 -2.042 -3.958 15.059 0.360 RESID 30 (V): -2.105 0.038 -1.613 -0.059 0.556 0.864 RESID 31 (L): -3.560 0.187 -1.288 1.696 2.077 -0.318 RESID 32 (A): -4.834 -0.075 -1.561 0.570 -0.221 0.363 RESID 33 (S): -1.525 0.097 ----- -0.177 -0.371 -0.210 RESID 34 (P): ----- -0.186 -2.857 -0.609 -0.391 ----- DATA CS_STAT_INFO N RMS: 2.808 ppm Count: 32 Average Difference: 0.628 +/- 2.781 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 34 Average Difference: -0.012 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 2.040 ppm Count: 31 Average Difference: 1.682 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 2.458 ppm Count: 33 Average Difference: 0.482 +/- 2.447 ppm DATA CS_STAT_INFO CB RMS: 6.325 ppm Count: 32 Average Difference: -2.444 +/- 5.927 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 32 Average Difference: -0.153 +/- 0.705 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 120.867 0.781 RESID 2 (E): HA 4.501 4.501 4.598 -0.097 RESID 2 (E): C 173.747 173.747 175.552 -1.805 RESID 2 (E): CA 56.086 56.086 55.949 0.137 RESID 2 (E): CB 30.592 30.592 30.717 -0.125 RESID 2 (E): H 8.802 8.802 8.567 0.235 RESID 3 (C): N 119.267 119.267 117.925 1.342 RESID 3 (C): HA 4.568 4.568 4.835 -0.267 RESID 3 (C): C 171.833 171.833 174.716 -2.883 RESID 3 (C): CA 54.337 54.337 57.513 -3.176 RESID 3 (C): CB 41.809 41.809 29.789 12.020 RESID 3 (C): H 8.252 8.252 8.334 -0.082 RESID 4 (G): N 107.188 107.188 107.664 -0.476 RESID 4 (G): CA 46.766 46.766 45.456 1.310 RESID 4 (G): H 8.642 8.642 8.549 0.093 RESID 5 (K): N 124.281 124.281 117.065 7.216 RESID 5 (K): HA 3.978 3.978 4.077 -0.099 RESID 5 (K): C 172.710 172.710 174.245 -1.535 RESID 5 (K): CA 54.483 54.483 54.878 -0.395 RESID 5 (K): CB 32.688 32.688 33.770 -1.082 RESID 5 (K): H 5.250 5.250 7.924 -2.674 RESID 6 (F): N 119.437 119.437 120.493 -1.056 RESID 6 (F): HA 4.077 4.077 4.320 -0.243 RESID 6 (F): C 174.609 174.609 175.826 -1.217 RESID 6 (F): CA 59.363 59.363 59.490 -0.127 RESID 6 (F): CB 38.968 38.968 39.356 -0.388 RESID 6 (F): H 8.141 8.141 8.200 -0.059 RESID 7 (M): N 118.789 118.789 120.416 -1.627 RESID 7 (M): HA 2.968 2.968 2.829 0.139 RESID 7 (M): C 174.035 174.035 174.156 -0.121 RESID 7 (M): CA 58.125 58.125 56.172 1.954 RESID 7 (M): CB 29.062 29.062 29.883 -0.821 RESID 7 (M): H 9.152 9.152 8.204 0.948 RESID 8 (W): N 122.588 122.588 120.276 2.312 RESID 8 (W): HA 4.626 4.626 4.690 -0.064 RESID 8 (W): C 174.497 174.497 176.169 -1.672 RESID 8 (W): CA 57.397 57.397 54.822 2.575 RESID 8 (W): CB 28.697 28.697 30.165 -1.468 RESID 8 (W): H 8.796 8.796 7.462 1.334 RESID 9 (K): N 121.982 121.982 123.896 -1.914 RESID 9 (K): HA 4.639 4.639 4.589 0.050 RESID 9 (K): C 173.588 173.588 176.591 -3.003 RESID 9 (K): CA 57.251 57.251 58.191 -0.940 RESID 9 (K): CB 32.559 32.559 32.803 -0.244 RESID 9 (K): H 8.289 8.289 8.673 -0.384 RESID 10 (C): N 115.637 115.637 118.917 -3.280 RESID 10 (C): HA 5.000 5.000 5.088 -0.088 RESID 10 (C): C 170.732 170.732 174.182 -3.450 RESID 10 (C): CA 53.609 53.609 56.895 -3.286 RESID 10 (C): CB 47.345 47.345 30.100 17.245 RESID 10 (C): H 8.131 8.131 8.493 -0.362 RESID 11 (K): N 119.567 119.567 121.928 -2.361 RESID 11 (K): HA 4.429 4.429 4.332 0.097 RESID 11 (K): C 174.737 174.737 175.538 -0.801 RESID 11 (K): CA 57.470 57.470 57.813 -0.343 RESID 11 (K): CB 34.015 34.015 33.076 0.939 RESID 11 (K): H 9.543 9.543 9.078 0.465 RESID 12 (N): N 115.051 115.051 113.885 1.166 RESID 12 (N): HA 4.723 4.723 4.760 -0.037 RESID 12 (N): C 174.896 174.896 174.892 0.004 RESID 12 (N): CA 52.079 52.079 52.067 0.012 RESID 12 (N): CB 40.935 40.935 39.735 1.200 RESID 12 (N): H 8.125 8.125 7.626 0.499 RESID 13 (S): N 117.741 117.741 113.191 4.550 RESID 13 (S): HA 4.116 4.116 4.434 -0.318 RESID 13 (S): C 173.269 173.269 175.189 -1.920 RESID 13 (S): CA 63.151 63.151 59.550 3.600 RESID 13 (S): CB 62.968 62.968 63.505 -0.537 RESID 13 (S): H 9.317 9.317 8.624 0.693 RESID 14 (N): N 119.511 119.511 118.839 0.672 RESID 14 (N): HA 4.648 4.648 4.610 0.038 RESID 14 (N): C 174.242 174.242 176.344 -2.102 RESID 14 (N): CA 55.139 55.139 54.962 0.177 RESID 14 (N): CB 37.439 37.439 38.072 -0.633 RESID 14 (N): H 8.579 8.579 8.254 0.325 RESID 15 (D): N 116.823 116.823 119.309 -2.486 RESID 15 (D): HA 4.687 4.687 4.640 0.047 RESID 15 (D): C 175.614 175.614 176.010 -0.396 RESID 15 (D): CA 55.721 55.721 55.142 0.580 RESID 15 (D): CB 42.465 42.465 41.477 0.988 RESID 15 (D): H 7.797 7.797 8.027 -0.230 RESID 16 (C): N 118.609 118.609 117.834 0.775 RESID 16 (C): HA 5.083 5.083 4.436 0.647 RESID 16 (C): C 172.327 172.327 176.060 -3.733 RESID 16 (C): CA 53.682 53.682 60.475 -6.793 RESID 16 (C): CB 41.809 41.809 27.463 14.345 RESID 16 (C): H 7.816 7.816 7.604 0.212 RESID 17 (C): N 120.994 120.994 125.256 -4.262 RESID 17 (C): HA 4.511 4.511 4.329 0.182 RESID 17 (C): C 170.811 170.811 175.083 -4.272 RESID 17 (C): CA 54.483 54.483 60.739 -6.256 RESID 17 (C): CB 40.134 40.134 27.323 12.810 RESID 17 (C): H 9.560 9.560 8.590 0.970 RESID 18 (K): N 118.089 118.089 118.531 -0.442 RESID 18 (K): HA 4.052 4.052 4.346 -0.294 RESID 18 (K): C 174.322 174.322 175.098 -0.776 RESID 18 (K): CA 58.562 58.562 56.187 2.376 RESID 18 (K): CB 32.631 32.631 33.697 -1.066 RESID 18 (K): H 8.004 8.004 7.529 0.475 RESID 19 (D): N 116.375 116.375 120.247 -3.872 RESID 19 (D): HA 4.295 4.295 4.290 0.005 RESID 19 (D): C 172.790 172.790 174.480 -1.690 RESID 19 (D): CA 56.741 56.741 55.205 1.536 RESID 19 (D): CB 38.677 38.677 40.841 -2.164 RESID 19 (D): H 8.715 8.715 8.632 0.083 RESID 20 (L): N 120.437 120.437 117.235 3.202 RESID 20 (L): HA 5.229 5.229 4.975 0.254 RESID 20 (L): C 173.971 173.971 176.219 -2.248 RESID 20 (L): CA 54.920 54.920 52.791 2.128 RESID 20 (L): CB 44.577 44.577 45.573 -0.996 RESID 20 (L): H 8.286 8.286 7.523 0.763 RESID 21 (V): N 112.441 112.441 116.306 -3.865 RESID 21 (V): HA 4.579 4.579 4.511 0.068 RESID 21 (V): C 172.790 172.790 174.773 -1.983 RESID 21 (V): CA 58.999 58.999 60.156 -1.157 RESID 21 (V): CB 35.836 35.836 33.962 1.874 RESID 21 (V): H 9.324 9.324 8.622 0.702 RESID 22 (C): N 121.656 121.656 127.145 -5.489 RESID 22 (C): HA 4.806 4.806 4.531 0.275 RESID 22 (C): C 173.348 173.348 175.274 -1.926 RESID 22 (C): CA 54.629 54.629 59.758 -5.129 RESID 22 (C): CB 39.843 39.843 25.269 14.574 RESID 22 (C): H 8.806 8.806 8.761 0.045 RESID 23 (S): N 124.577 124.577 124.478 0.099 RESID 23 (S): HA 4.397 4.397 4.761 -0.364 RESID 23 (S): C 175.215 175.215 174.517 0.698 RESID 23 (S): CA 58.271 58.271 57.785 0.486 RESID 23 (S): CB 63.442 63.442 64.607 -1.165 RESID 23 (S): H 8.391 8.391 8.305 0.086 RESID 24 (S): N 126.697 126.697 121.873 4.824 RESID 24 (S): HA 4.129 4.129 4.179 -0.050 RESID 24 (S): C 172.950 172.950 175.540 -2.590 RESID 24 (S): CA 60.747 60.747 60.418 0.329 RESID 24 (S): CB 62.430 62.430 63.072 -0.642 RESID 24 (S): H 9.050 9.050 8.927 0.123 RESID 25 (R): N 120.375 120.375 120.495 -0.120 RESID 25 (R): HA 3.867 3.867 3.882 -0.015 RESID 25 (R): C 175.662 175.662 176.355 -0.693 RESID 25 (R): CA 57.542 57.542 57.808 -0.266 RESID 25 (R): CB 30.592 30.592 29.746 0.846 RESID 25 (R): H 7.499 7.499 8.045 -0.546 RESID 26 (W): N 115.667 115.667 115.916 -0.249 RESID 26 (W): HA 4.168 4.168 4.143 0.025 RESID 26 (W): C 173.077 173.077 174.776 -1.699 RESID 26 (W): CA 56.158 56.158 56.188 -0.030 RESID 26 (W): CB 28.553 28.553 29.393 -0.840 RESID 26 (W): H 7.098 7.098 7.050 0.048 RESID 27 (K): N 112.484 112.484 112.588 -0.104 RESID 27 (K): HA 3.881 3.881 3.992 -0.111 RESID 27 (K): C 173.971 173.971 174.843 -0.872 RESID 27 (K): CA 56.287 56.287 56.946 -0.659 RESID 27 (K): CB 27.169 27.169 29.849 -2.680 RESID 27 (K): H 8.001 8.001 7.693 0.308 RESID 28 (W): N 110.998 110.998 113.827 -2.829 RESID 28 (W): HA 5.581 5.581 5.014 0.567 RESID 28 (W): C 175.710 175.710 174.964 0.746 RESID 28 (W): CA 55.284 55.284 55.325 -0.041 RESID 28 (W): CB 30.519 30.519 30.063 0.456 RESID 28 (W): H 6.947 6.947 7.627 -0.680 RESID 29 (C): N 121.176 121.176 121.517 -0.341 RESID 29 (C): HA 5.254 5.254 5.066 0.188 RESID 29 (C): C 173.157 173.157 175.082 -1.925 RESID 29 (C): CA 56.596 56.596 61.048 -4.452 RESID 29 (C): CB 41.518 41.518 26.224 15.294 RESID 29 (C): H 9.113 9.113 8.757 0.356 RESID 30 (V): N 117.187 117.187 120.673 -3.486 RESID 30 (V): HA 5.139 5.139 5.008 0.131 RESID 30 (V): C 173.269 173.269 174.771 -1.502 RESID 30 (V): CA 59.800 59.800 59.977 -0.177 RESID 30 (V): CB 35.909 35.909 35.306 0.603 RESID 30 (V): H 9.923 9.923 9.074 0.849 RESID 31 (L): N 120.354 120.354 124.563 -4.209 RESID 31 (L): HA 4.406 4.406 4.223 0.183 RESID 31 (L): C 176.285 176.285 177.413 -1.128 RESID 31 (L): CA 56.668 56.668 54.783 1.885 RESID 31 (L): CB 41.882 41.882 40.114 1.768 RESID 31 (L): H 8.331 8.331 8.661 -0.330 RESID 32 (A): N 124.391 124.391 129.345 -4.954 RESID 32 (A): HA 4.201 4.201 4.199 0.002 RESID 32 (A): C 175.758 175.758 177.233 -1.475 RESID 32 (A): CA 52.881 52.881 52.418 0.463 RESID 32 (A): CB 19.229 19.229 19.353 -0.124 RESID 32 (A): H 8.366 8.366 7.950 0.416 RESID 33 (S): N 115.562 115.562 119.906 -4.344 RESID 33 (S): HA 4.763 4.763 4.406 0.357 RESID 33 (S): CA 56.062 56.062 57.723 -1.661 RESID 33 (S): CB 63.765 63.765 63.691 0.074 RESID 33 (S): H 8.188 8.188 8.417 -0.229 RESID 34 (P): HA 4.387 4.387 4.351 0.036 RESID 34 (P): C 173.907 173.907 176.214 -2.307 RESID 34 (P): CA 63.667 63.667 64.010 -0.343 RESID 34 (P): CB 31.736 31.736 31.829 -0.093 N HA C CA CB H RESID 3 (C): 1.342 -0.267 -2.883 -3.176 12.020 -0.082 RESID 4 (G): -0.476 ----- ----- 1.310 ----- 0.093 RESID 5 (K): 7.216 -0.099 -1.535 -0.395 -1.082 -2.674 RESID 6 (F): -1.056 -0.243 -1.217 -0.127 -0.388 -0.059 RESID 7 (M): -1.627 0.139 -0.121 1.954 -0.821 0.948 RESID 8 (W): 2.312 -0.064 -1.672 2.575 -1.468 1.334 RESID 9 (K): -1.914 0.050 -3.003 -0.940 -0.244 -0.384 RESID 10 (C): -3.280 -0.088 -3.450 -3.286 17.245 -0.362 RESID 11 (K): -2.361 0.097 -0.801 -0.343 0.939 0.465 RESID 12 (N): 1.166 -0.037 0.004 0.012 1.200 0.499 RESID 13 (S): 4.550 -0.318 -1.920 3.600 -0.537 0.693 RESID 14 (N): 0.672 0.038 -2.102 0.177 -0.633 0.325 RESID 15 (D): -2.486 0.047 -0.396 0.580 0.988 -0.230 RESID 16 (C): 0.775 0.647 -3.733 -6.793 14.345 0.212 RESID 17 (C): -4.262 0.182 -4.272 -6.256 12.810 0.970 RESID 18 (K): -0.442 -0.294 -0.776 2.376 -1.066 0.475 RESID 19 (D): -3.872 0.005 -1.690 1.536 -2.164 0.083 RESID 20 (L): 3.202 0.254 -2.248 2.128 -0.996 0.763 RESID 21 (V): -3.865 0.068 -1.983 -1.157 1.874 0.702 RESID 22 (C): -5.489 0.275 -1.926 -5.129 14.574 0.045 RESID 23 (S): 0.099 -0.364 0.698 0.486 -1.165 0.086 RESID 24 (S): 4.824 -0.050 -2.590 0.329 -0.642 0.123 RESID 25 (R): -0.120 -0.015 -0.693 -0.266 0.846 -0.546 RESID 26 (W): -0.249 0.025 -1.699 -0.030 -0.840 0.048 RESID 27 (K): -0.104 -0.111 -0.872 -0.659 -2.680 0.308 RESID 28 (W): -2.829 0.567 0.746 -0.041 0.456 -0.680 RESID 29 (C): -0.341 0.188 -1.925 -4.452 15.294 0.356 RESID 30 (V): -3.486 0.131 -1.502 -0.177 0.603 0.849 RESID 31 (L): -4.209 0.183 -1.128 1.885 1.768 -0.330 RESID 32 (A): -4.954 0.002 -1.475 0.463 -0.124 0.416 RESID 33 (S): -4.344 0.357 ----- -1.661 0.074 -0.229 RESID 34 (P): ----- 0.036 -2.307 -0.343 -0.093 ----- DATA CS_STAT_INFO N RMS: 3.095 ppm Count: 32 Average Difference: 0.776 +/- 3.044 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 34 Average Difference: -0.027 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 1.992 ppm Count: 31 Average Difference: 1.622 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 2.464 ppm Count: 33 Average Difference: 0.475 +/- 2.455 ppm DATA CS_STAT_INFO CB RMS: 6.351 ppm Count: 32 Average Difference: -2.499 +/- 5.932 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 32 Average Difference: -0.139 +/- 0.696 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 120.775 0.873 RESID 2 (E): HA 4.501 4.501 4.566 -0.065 RESID 2 (E): C 173.747 173.747 175.673 -1.926 RESID 2 (E): CA 56.086 56.086 56.005 0.081 RESID 2 (E): CB 30.592 30.592 30.615 -0.023 RESID 2 (E): H 8.802 8.802 8.537 0.265 RESID 3 (C): N 119.267 119.267 117.559 1.708 RESID 3 (C): HA 4.568 4.568 4.801 -0.233 RESID 3 (C): C 171.833 171.833 174.778 -2.945 RESID 3 (C): CA 54.337 54.337 57.491 -3.154 RESID 3 (C): CB 41.809 41.809 29.551 12.258 RESID 3 (C): H 8.252 8.252 8.268 -0.016 RESID 4 (G): N 107.188 107.188 107.692 -0.504 RESID 4 (G): CA 46.766 46.766 45.476 1.290 RESID 4 (G): H 8.642 8.642 8.550 0.092 RESID 5 (K): N 124.281 124.281 117.073 7.208 RESID 5 (K): HA 3.978 3.978 4.082 -0.104 RESID 5 (K): C 172.710 172.710 174.250 -1.540 RESID 5 (K): CA 54.483 54.483 54.879 -0.396 RESID 5 (K): CB 32.688 32.688 33.773 -1.085 RESID 5 (K): H 5.250 5.250 7.927 -2.677 RESID 6 (F): N 119.437 119.437 120.488 -1.051 RESID 6 (F): HA 4.077 4.077 4.326 -0.249 RESID 6 (F): C 174.609 174.609 175.822 -1.213 RESID 6 (F): CA 59.363 59.363 59.476 -0.113 RESID 6 (F): CB 38.968 38.968 39.356 -0.388 RESID 6 (F): H 8.141 8.141 8.205 -0.064 RESID 7 (M): N 118.789 118.789 120.388 -1.599 RESID 7 (M): HA 2.968 2.968 2.841 0.127 RESID 7 (M): C 174.035 174.035 174.166 -0.131 RESID 7 (M): CA 58.125 58.125 56.182 1.943 RESID 7 (M): CB 29.062 29.062 29.869 -0.807 RESID 7 (M): H 9.152 9.152 8.241 0.911 RESID 8 (W): N 122.588 122.588 120.273 2.315 RESID 8 (W): HA 4.626 4.626 4.692 -0.066 RESID 8 (W): C 174.497 174.497 176.180 -1.683 RESID 8 (W): CA 57.397 57.397 54.831 2.566 RESID 8 (W): CB 28.697 28.697 30.172 -1.475 RESID 8 (W): H 8.796 8.796 7.466 1.330 RESID 9 (K): N 121.982 121.982 123.836 -1.854 RESID 9 (K): HA 4.639 4.639 4.594 0.045 RESID 9 (K): C 173.588 173.588 176.624 -3.036 RESID 9 (K): CA 57.251 57.251 58.194 -0.943 RESID 9 (K): CB 32.559 32.559 32.795 -0.236 RESID 9 (K): H 8.289 8.289 8.678 -0.389 RESID 10 (C): N 115.637 115.637 118.138 -2.501 RESID 10 (C): HA 5.000 5.000 4.794 0.206 RESID 10 (C): C 170.732 170.732 174.095 -3.363 RESID 10 (C): CA 53.609 53.609 57.279 -3.670 RESID 10 (C): CB 47.345 47.345 30.738 16.607 RESID 10 (C): H 8.131 8.131 8.553 -0.422 RESID 11 (K): N 119.567 119.567 120.453 -0.886 RESID 11 (K): HA 4.429 4.429 4.414 0.015 RESID 11 (K): C 174.737 174.737 176.419 -1.682 RESID 11 (K): CA 57.470 57.470 56.654 0.816 RESID 11 (K): CB 34.015 34.015 33.025 0.990 RESID 11 (K): H 9.543 9.543 8.907 0.636 RESID 12 (N): N 115.051 115.051 114.796 0.255 RESID 12 (N): HA 4.723 4.723 4.867 -0.144 RESID 12 (N): C 174.896 174.896 174.967 -0.071 RESID 12 (N): CA 52.079 52.079 52.728 -0.649 RESID 12 (N): CB 40.935 40.935 40.887 0.048 RESID 12 (N): H 8.125 8.125 7.630 0.494 RESID 13 (S): N 117.741 117.741 115.823 1.918 RESID 13 (S): HA 4.116 4.116 4.337 -0.221 RESID 13 (S): C 173.269 173.269 175.312 -2.043 RESID 13 (S): CA 63.151 63.151 60.116 3.035 RESID 13 (S): CB 62.968 62.968 63.297 -0.329 RESID 13 (S): H 9.317 9.317 8.759 0.558 RESID 14 (N): N 119.511 119.511 118.391 1.120 RESID 14 (N): HA 4.648 4.648 4.587 0.061 RESID 14 (N): C 174.242 174.242 176.140 -1.898 RESID 14 (N): CA 55.139 55.139 55.449 -0.310 RESID 14 (N): CB 37.439 37.439 37.581 -0.142 RESID 14 (N): H 8.579 8.579 8.219 0.360 RESID 15 (D): N 116.823 116.823 120.281 -3.458 RESID 15 (D): HA 4.687 4.687 4.645 0.042 RESID 15 (D): C 175.614 175.614 176.150 -0.536 RESID 15 (D): CA 55.721 55.721 55.946 -0.224 RESID 15 (D): CB 42.465 42.465 41.618 0.847 RESID 15 (D): H 7.797 7.797 7.823 -0.026 RESID 16 (C): N 118.609 118.609 117.578 1.031 RESID 16 (C): HA 5.083 5.083 4.438 0.645 RESID 16 (C): C 172.327 172.327 176.327 -4.000 RESID 16 (C): CA 53.682 53.682 60.114 -6.431 RESID 16 (C): CB 41.809 41.809 27.310 14.499 RESID 16 (C): H 7.816 7.816 7.630 0.186 RESID 17 (C): N 120.994 120.994 125.567 -4.573 RESID 17 (C): HA 4.511 4.511 4.344 0.167 RESID 17 (C): C 170.811 170.811 175.135 -4.324 RESID 17 (C): CA 54.483 54.483 60.747 -6.264 RESID 17 (C): CB 40.134 40.134 27.197 12.937 RESID 17 (C): H 9.560 9.560 8.581 0.979 RESID 18 (K): N 118.089 118.089 118.626 -0.537 RESID 18 (K): HA 4.052 4.052 4.363 -0.311 RESID 18 (K): C 174.322 174.322 175.080 -0.758 RESID 18 (K): CA 58.562 58.562 56.215 2.348 RESID 18 (K): CB 32.631 32.631 33.742 -1.111 RESID 18 (K): H 8.004 8.004 7.543 0.461 RESID 19 (D): N 116.375 116.375 121.142 -4.767 RESID 19 (D): HA 4.295 4.295 4.400 -0.105 RESID 19 (D): C 172.790 172.790 174.329 -1.539 RESID 19 (D): CA 56.741 56.741 55.365 1.376 RESID 19 (D): CB 38.677 38.677 40.600 -1.923 RESID 19 (D): H 8.715 8.715 8.614 0.101 RESID 20 (L): N 120.437 120.437 117.277 3.160 RESID 20 (L): HA 5.229 5.229 4.977 0.252 RESID 20 (L): C 173.971 173.971 176.223 -2.252 RESID 20 (L): CA 54.920 54.920 52.913 2.007 RESID 20 (L): CB 44.577 44.577 45.618 -1.041 RESID 20 (L): H 8.286 8.286 7.534 0.752 RESID 21 (V): N 112.441 112.441 116.614 -4.173 RESID 21 (V): HA 4.579 4.579 4.529 0.050 RESID 21 (V): C 172.790 172.790 174.775 -1.985 RESID 21 (V): CA 58.999 58.999 60.181 -1.182 RESID 21 (V): CB 35.836 35.836 34.088 1.748 RESID 21 (V): H 9.324 9.324 8.652 0.672 RESID 22 (C): N 121.656 121.656 126.789 -5.133 RESID 22 (C): HA 4.806 4.806 4.515 0.291 RESID 22 (C): C 173.348 173.348 175.350 -2.002 RESID 22 (C): CA 54.629 54.629 59.928 -5.299 RESID 22 (C): CB 39.843 39.843 25.292 14.551 RESID 22 (C): H 8.806 8.806 8.792 0.014 RESID 23 (S): N 124.577 124.577 124.260 0.317 RESID 23 (S): HA 4.397 4.397 4.761 -0.364 RESID 23 (S): C 175.215 175.215 173.988 1.227 RESID 23 (S): CA 58.271 58.271 57.413 0.858 RESID 23 (S): CB 63.442 63.442 65.149 -1.707 RESID 23 (S): H 8.391 8.391 8.265 0.126 RESID 24 (S): N 126.697 126.697 122.238 4.459 RESID 24 (S): HA 4.129 4.129 4.164 -0.035 RESID 24 (S): C 172.950 172.950 175.425 -2.475 RESID 24 (S): CA 60.747 60.747 60.284 0.463 RESID 24 (S): CB 62.430 62.430 63.203 -0.773 RESID 24 (S): H 9.050 9.050 8.937 0.113 RESID 25 (R): N 120.375 120.375 120.572 -0.197 RESID 25 (R): HA 3.867 3.867 3.887 -0.020 RESID 25 (R): C 175.662 175.662 176.411 -0.749 RESID 25 (R): CA 57.542 57.542 57.690 -0.148 RESID 25 (R): CB 30.592 30.592 29.843 0.749 RESID 25 (R): H 7.499 7.499 8.081 -0.582 RESID 26 (W): N 115.667 115.667 116.859 -1.192 RESID 26 (W): HA 4.168 4.168 4.200 -0.032 RESID 26 (W): C 173.077 173.077 175.159 -2.082 RESID 26 (W): CA 56.158 56.158 56.010 0.148 RESID 26 (W): CB 28.553 28.553 29.190 -0.637 RESID 26 (W): H 7.098 7.098 7.153 -0.055 RESID 27 (K): N 112.484 112.484 112.972 -0.488 RESID 27 (K): HA 3.881 3.881 3.939 -0.058 RESID 27 (K): C 173.971 173.971 174.837 -0.866 RESID 27 (K): CA 56.287 56.287 57.418 -1.131 RESID 27 (K): CB 27.169 27.169 29.380 -2.211 RESID 27 (K): H 8.001 8.001 7.900 0.101 RESID 28 (W): N 110.998 110.998 113.838 -2.840 RESID 28 (W): HA 5.581 5.581 5.018 0.563 RESID 28 (W): C 175.710 175.710 174.981 0.729 RESID 28 (W): CA 55.284 55.284 55.318 -0.034 RESID 28 (W): CB 30.519 30.519 30.061 0.458 RESID 28 (W): H 6.947 6.947 7.627 -0.680 RESID 29 (C): N 121.176 121.176 122.040 -0.864 RESID 29 (C): HA 5.254 5.254 5.064 0.190 RESID 29 (C): C 173.157 173.157 174.930 -1.773 RESID 29 (C): CA 56.596 56.596 60.877 -4.282 RESID 29 (C): CB 41.518 41.518 26.465 15.053 RESID 29 (C): H 9.113 9.113 8.800 0.313 RESID 30 (V): N 117.187 117.187 121.068 -3.881 RESID 30 (V): HA 5.139 5.139 5.055 0.084 RESID 30 (V): C 173.269 173.269 174.819 -1.550 RESID 30 (V): CA 59.800 59.800 59.379 0.421 RESID 30 (V): CB 35.909 35.909 35.031 0.878 RESID 30 (V): H 9.923 9.923 9.132 0.791 RESID 31 (L): N 120.354 120.354 124.404 -4.050 RESID 31 (L): HA 4.406 4.406 4.180 0.226 RESID 31 (L): C 176.285 176.285 177.745 -1.460 RESID 31 (L): CA 56.668 56.668 55.084 1.584 RESID 31 (L): CB 41.882 41.882 39.934 1.948 RESID 31 (L): H 8.331 8.331 8.598 -0.267 RESID 32 (A): N 124.391 124.391 130.281 -5.890 RESID 32 (A): HA 4.201 4.201 4.291 -0.090 RESID 32 (A): C 175.758 175.758 177.211 -1.453 RESID 32 (A): CA 52.881 52.881 52.514 0.367 RESID 32 (A): CB 19.229 19.229 19.312 -0.083 RESID 32 (A): H 8.366 8.366 8.303 0.063 RESID 33 (S): N 115.562 115.562 118.971 -3.409 RESID 33 (S): HA 4.763 4.763 4.643 0.120 RESID 33 (S): CA 56.062 56.062 56.079 -0.017 RESID 33 (S): CB 63.765 63.765 63.838 -0.073 RESID 33 (S): H 8.188 8.188 8.438 -0.250 RESID 34 (P): HA 4.387 4.387 4.439 -0.052 RESID 34 (P): C 173.907 173.907 176.815 -2.908 RESID 34 (P): CA 63.667 63.667 64.128 -0.461 RESID 34 (P): CB 31.736 31.736 32.026 -0.290 N HA C CA CB H RESID 3 (C): 1.708 -0.233 -2.945 -3.154 12.258 -0.016 RESID 4 (G): -0.504 ----- ----- 1.290 ----- 0.092 RESID 5 (K): 7.208 -0.104 -1.540 -0.396 -1.085 -2.677 RESID 6 (F): -1.051 -0.249 -1.213 -0.113 -0.388 -0.064 RESID 7 (M): -1.599 0.127 -0.131 1.943 -0.807 0.911 RESID 8 (W): 2.315 -0.066 -1.683 2.566 -1.475 1.330 RESID 9 (K): -1.854 0.045 -3.036 -0.943 -0.236 -0.389 RESID 10 (C): -2.501 0.206 -3.363 -3.670 16.607 -0.422 RESID 11 (K): -0.886 0.015 -1.682 0.816 0.990 0.636 RESID 12 (N): 0.255 -0.144 -0.071 -0.649 0.048 0.494 RESID 13 (S): 1.918 -0.221 -2.043 3.035 -0.329 0.558 RESID 14 (N): 1.120 0.061 -1.898 -0.310 -0.142 0.360 RESID 15 (D): -3.458 0.042 -0.536 -0.224 0.847 -0.026 RESID 16 (C): 1.031 0.645 -4.000 -6.431 14.499 0.186 RESID 17 (C): -4.573 0.167 -4.324 -6.264 12.937 0.979 RESID 18 (K): -0.537 -0.311 -0.758 2.348 -1.111 0.461 RESID 19 (D): -4.767 -0.105 -1.539 1.376 -1.923 0.101 RESID 20 (L): 3.160 0.252 -2.252 2.007 -1.041 0.752 RESID 21 (V): -4.173 0.050 -1.985 -1.182 1.748 0.672 RESID 22 (C): -5.133 0.291 -2.002 -5.299 14.551 0.014 RESID 23 (S): 0.317 -0.364 1.227 0.858 -1.707 0.126 RESID 24 (S): 4.459 -0.035 -2.475 0.463 -0.773 0.113 RESID 25 (R): -0.197 -0.020 -0.749 -0.148 0.749 -0.582 RESID 26 (W): -1.192 -0.032 -2.082 0.148 -0.637 -0.055 RESID 27 (K): -0.488 -0.058 -0.866 -1.131 -2.211 0.101 RESID 28 (W): -2.840 0.563 0.729 -0.034 0.458 -0.680 RESID 29 (C): -0.864 0.190 -1.773 -4.282 15.053 0.313 RESID 30 (V): -3.881 0.084 -1.550 0.421 0.878 0.791 RESID 31 (L): -4.050 0.226 -1.460 1.584 1.948 -0.267 RESID 32 (A): -5.890 -0.090 -1.453 0.367 -0.083 0.063 RESID 33 (S): -3.409 0.120 ----- -0.017 -0.073 -0.250 RESID 34 (P): ----- -0.052 -2.908 -0.461 -0.290 ----- DATA CS_STAT_INFO N RMS: 3.059 ppm Count: 32 Average Difference: 0.921 +/- 2.963 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 34 Average Difference: -0.019 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 2.073 ppm Count: 31 Average Difference: 1.687 +/- 1.225 ppm DATA CS_STAT_INFO CA RMS: 2.413 ppm Count: 33 Average Difference: 0.467 +/- 2.404 ppm DATA CS_STAT_INFO CB RMS: 6.303 ppm Count: 32 Average Difference: -2.476 +/- 5.889 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 32 Average Difference: -0.122 +/- 0.689 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 120.041 1.607 RESID 2 (E): HA 4.501 4.501 4.289 0.212 RESID 2 (E): C 173.747 173.747 175.803 -2.056 RESID 2 (E): CA 56.086 56.086 56.879 -0.793 RESID 2 (E): CB 30.592 30.592 30.245 0.347 RESID 2 (E): H 8.802 8.802 8.420 0.382 RESID 3 (C): N 119.267 119.267 117.276 1.991 RESID 3 (C): HA 4.568 4.568 4.783 -0.215 RESID 3 (C): C 171.833 171.833 174.793 -2.960 RESID 3 (C): CA 54.337 54.337 57.235 -2.898 RESID 3 (C): CB 41.809 41.809 30.178 11.631 RESID 3 (C): H 8.252 8.252 8.258 -0.006 RESID 4 (G): N 107.188 107.188 107.663 -0.475 RESID 4 (G): CA 46.766 46.766 45.461 1.305 RESID 4 (G): H 8.642 8.642 8.530 0.112 RESID 5 (K): N 124.281 124.281 117.061 7.220 RESID 5 (K): HA 3.978 3.978 4.080 -0.102 RESID 5 (K): C 172.710 172.710 174.242 -1.532 RESID 5 (K): CA 54.483 54.483 54.882 -0.399 RESID 5 (K): CB 32.688 32.688 33.780 -1.092 RESID 5 (K): H 5.250 5.250 7.924 -2.674 RESID 6 (F): N 119.437 119.437 120.531 -1.094 RESID 6 (F): HA 4.077 4.077 4.320 -0.243 RESID 6 (F): C 174.609 174.609 175.840 -1.231 RESID 6 (F): CA 59.363 59.363 59.505 -0.142 RESID 6 (F): CB 38.968 38.968 39.356 -0.389 RESID 6 (F): H 8.141 8.141 8.196 -0.055 RESID 7 (M): N 118.789 118.789 120.694 -1.905 RESID 7 (M): HA 2.968 2.968 2.817 0.151 RESID 7 (M): C 174.035 174.035 174.077 -0.042 RESID 7 (M): CA 58.125 58.125 56.155 1.970 RESID 7 (M): CB 29.062 29.062 30.008 -0.946 RESID 7 (M): H 9.152 9.152 8.240 0.912 RESID 8 (W): N 122.588 122.588 120.322 2.266 RESID 8 (W): HA 4.626 4.626 4.680 -0.054 RESID 8 (W): C 174.497 174.497 176.091 -1.594 RESID 8 (W): CA 57.397 57.397 54.774 2.623 RESID 8 (W): CB 28.697 28.697 30.156 -1.459 RESID 8 (W): H 8.796 8.796 7.460 1.336 RESID 9 (K): N 121.982 121.982 124.076 -2.094 RESID 9 (K): HA 4.639 4.639 4.581 0.058 RESID 9 (K): C 173.588 173.588 176.631 -3.043 RESID 9 (K): CA 57.251 57.251 58.186 -0.935 RESID 9 (K): CB 32.559 32.559 32.692 -0.133 RESID 9 (K): H 8.289 8.289 8.665 -0.376 RESID 10 (C): N 115.637 115.637 119.075 -3.438 RESID 10 (C): HA 5.000 5.000 5.087 -0.087 RESID 10 (C): C 170.732 170.732 174.362 -3.630 RESID 10 (C): CA 53.609 53.609 56.863 -3.254 RESID 10 (C): CB 47.345 47.345 30.367 16.977 RESID 10 (C): H 8.131 8.131 8.449 -0.318 RESID 11 (K): N 119.567 119.567 121.675 -2.108 RESID 11 (K): HA 4.429 4.429 4.320 0.109 RESID 11 (K): C 174.737 174.737 175.635 -0.898 RESID 11 (K): CA 57.470 57.470 57.697 -0.227 RESID 11 (K): CB 34.015 34.015 32.895 1.121 RESID 11 (K): H 9.543 9.543 9.054 0.489 RESID 12 (N): N 115.051 115.051 113.917 1.134 RESID 12 (N): HA 4.723 4.723 4.758 -0.035 RESID 12 (N): C 174.896 174.896 175.434 -0.538 RESID 12 (N): CA 52.079 52.079 52.256 -0.177 RESID 12 (N): CB 40.935 40.935 39.436 1.499 RESID 12 (N): H 8.125 8.125 7.489 0.636 RESID 13 (S): N 117.741 117.741 113.225 4.516 RESID 13 (S): HA 4.116 4.116 4.403 -0.287 RESID 13 (S): C 173.269 173.269 175.113 -1.844 RESID 13 (S): CA 63.151 63.151 59.341 3.810 RESID 13 (S): CB 62.968 62.968 63.558 -0.590 RESID 13 (S): H 9.317 9.317 8.603 0.714 RESID 14 (N): N 119.511 119.511 119.062 0.449 RESID 14 (N): HA 4.648 4.648 4.611 0.037 RESID 14 (N): C 174.242 174.242 176.275 -2.033 RESID 14 (N): CA 55.139 55.139 54.898 0.242 RESID 14 (N): CB 37.439 37.439 37.994 -0.555 RESID 14 (N): H 8.579 8.579 8.318 0.261 RESID 15 (D): N 116.823 116.823 119.228 -2.405 RESID 15 (D): HA 4.687 4.687 4.641 0.046 RESID 15 (D): C 175.614 175.614 176.035 -0.421 RESID 15 (D): CA 55.721 55.721 55.179 0.542 RESID 15 (D): CB 42.465 42.465 41.570 0.895 RESID 15 (D): H 7.797 7.797 7.966 -0.169 RESID 16 (C): N 118.609 118.609 117.769 0.840 RESID 16 (C): HA 5.083 5.083 4.439 0.644 RESID 16 (C): C 172.327 172.327 176.335 -4.008 RESID 16 (C): CA 53.682 53.682 60.330 -6.648 RESID 16 (C): CB 41.809 41.809 27.268 14.541 RESID 16 (C): H 7.816 7.816 7.622 0.194 RESID 17 (C): N 120.994 120.994 125.700 -4.706 RESID 17 (C): HA 4.511 4.511 4.336 0.175 RESID 17 (C): C 170.811 170.811 175.154 -4.343 RESID 17 (C): CA 54.483 54.483 60.783 -6.300 RESID 17 (C): CB 40.134 40.134 27.198 12.936 RESID 17 (C): H 9.560 9.560 8.595 0.965 RESID 18 (K): N 118.089 118.089 118.590 -0.501 RESID 18 (K): HA 4.052 4.052 4.361 -0.309 RESID 18 (K): C 174.322 174.322 175.085 -0.763 RESID 18 (K): CA 58.562 58.562 56.231 2.331 RESID 18 (K): CB 32.631 32.631 33.733 -1.102 RESID 18 (K): H 8.004 8.004 7.537 0.467 RESID 19 (D): N 116.375 116.375 121.180 -4.805 RESID 19 (D): HA 4.295 4.295 4.401 -0.106 RESID 19 (D): C 172.790 172.790 174.318 -1.528 RESID 19 (D): CA 56.741 56.741 55.364 1.377 RESID 19 (D): CB 38.677 38.677 40.607 -1.930 RESID 19 (D): H 8.715 8.715 8.613 0.102 RESID 20 (L): N 120.437 120.437 116.972 3.465 RESID 20 (L): HA 5.229 5.229 4.978 0.251 RESID 20 (L): C 173.971 173.971 176.292 -2.321 RESID 20 (L): CA 54.920 54.920 52.893 2.027 RESID 20 (L): CB 44.577 44.577 45.519 -0.942 RESID 20 (L): H 8.286 8.286 7.482 0.804 RESID 21 (V): N 112.441 112.441 115.421 -2.980 RESID 21 (V): HA 4.579 4.579 4.549 0.030 RESID 21 (V): C 172.790 172.790 174.825 -2.035 RESID 21 (V): CA 58.999 58.999 60.335 -1.336 RESID 21 (V): CB 35.836 35.836 34.528 1.308 RESID 21 (V): H 9.324 9.324 8.576 0.748 RESID 22 (C): N 121.656 121.656 127.289 -5.633 RESID 22 (C): HA 4.806 4.806 4.521 0.285 RESID 22 (C): C 173.348 173.348 175.233 -1.885 RESID 22 (C): CA 54.629 54.629 59.750 -5.121 RESID 22 (C): CB 39.843 39.843 25.199 14.644 RESID 22 (C): H 8.806 8.806 8.846 -0.040 RESID 23 (S): N 124.577 124.577 124.657 -0.080 RESID 23 (S): HA 4.397 4.397 4.780 -0.383 RESID 23 (S): C 175.215 175.215 174.754 0.461 RESID 23 (S): CA 58.271 58.271 57.758 0.513 RESID 23 (S): CB 63.442 63.442 64.586 -1.144 RESID 23 (S): H 8.391 8.391 8.313 0.078 RESID 24 (S): N 126.697 126.697 122.070 4.627 RESID 24 (S): HA 4.129 4.129 4.094 0.035 RESID 24 (S): C 172.950 172.950 174.811 -1.861 RESID 24 (S): CA 60.747 60.747 60.699 0.049 RESID 24 (S): CB 62.430 62.430 63.316 -0.886 RESID 24 (S): H 9.050 9.050 8.795 0.255 RESID 25 (R): N 120.375 120.375 119.532 0.843 RESID 25 (R): HA 3.867 3.867 3.880 -0.013 RESID 25 (R): C 175.662 175.662 176.566 -0.904 RESID 25 (R): CA 57.542 57.542 57.669 -0.126 RESID 25 (R): CB 30.592 30.592 29.661 0.931 RESID 25 (R): H 7.499 7.499 8.073 -0.574 RESID 26 (W): N 115.667 115.667 117.604 -1.937 RESID 26 (W): HA 4.168 4.168 4.211 -0.043 RESID 26 (W): C 173.077 173.077 175.101 -2.024 RESID 26 (W): CA 56.158 56.158 56.164 -0.006 RESID 26 (W): CB 28.553 28.553 29.315 -0.762 RESID 26 (W): H 7.098 7.098 7.173 -0.075 RESID 27 (K): N 112.484 112.484 113.019 -0.535 RESID 27 (K): HA 3.881 3.881 3.930 -0.049 RESID 27 (K): C 173.971 173.971 174.819 -0.848 RESID 27 (K): CA 56.287 56.287 57.444 -1.157 RESID 27 (K): CB 27.169 27.169 29.418 -2.249 RESID 27 (K): H 8.001 8.001 7.902 0.099 RESID 28 (W): N 110.998 110.998 113.856 -2.858 RESID 28 (W): HA 5.581 5.581 5.012 0.569 RESID 28 (W): C 175.710 175.710 174.960 0.750 RESID 28 (W): CA 55.284 55.284 55.303 -0.019 RESID 28 (W): CB 30.519 30.519 30.068 0.451 RESID 28 (W): H 6.947 6.947 7.632 -0.685 RESID 29 (C): N 121.176 121.176 121.657 -0.481 RESID 29 (C): HA 5.254 5.254 5.035 0.219 RESID 29 (C): C 173.157 173.157 175.159 -2.002 RESID 29 (C): CA 56.596 56.596 60.544 -3.948 RESID 29 (C): CB 41.518 41.518 26.444 15.074 RESID 29 (C): H 9.113 9.113 8.727 0.386 RESID 30 (V): N 117.187 117.187 119.253 -2.066 RESID 30 (V): HA 5.139 5.139 5.096 0.043 RESID 30 (V): C 173.269 173.269 174.893 -1.624 RESID 30 (V): CA 59.800 59.800 59.824 -0.024 RESID 30 (V): CB 35.909 35.909 35.399 0.510 RESID 30 (V): H 9.923 9.923 9.098 0.825 RESID 31 (L): N 120.354 120.354 123.934 -3.580 RESID 31 (L): HA 4.406 4.406 4.225 0.181 RESID 31 (L): C 176.285 176.285 177.587 -1.302 RESID 31 (L): CA 56.668 56.668 54.865 1.803 RESID 31 (L): CB 41.882 41.882 39.708 2.174 RESID 31 (L): H 8.331 8.331 8.674 -0.343 RESID 32 (A): N 124.391 124.391 129.610 -5.219 RESID 32 (A): HA 4.201 4.201 4.204 -0.003 RESID 32 (A): C 175.758 175.758 177.401 -1.643 RESID 32 (A): CA 52.881 52.881 52.408 0.473 RESID 32 (A): CB 19.229 19.229 19.368 -0.139 RESID 32 (A): H 8.366 8.366 8.105 0.261 RESID 33 (S): N 115.562 115.562 116.941 -1.379 RESID 33 (S): HA 4.763 4.763 4.599 0.164 RESID 33 (S): CA 56.062 56.062 56.099 -0.037 RESID 33 (S): CB 63.765 63.765 63.884 -0.119 RESID 33 (S): H 8.188 8.188 8.394 -0.206 RESID 34 (P): HA 4.387 4.387 4.513 -0.126 RESID 34 (P): C 173.907 173.907 176.534 -2.627 RESID 34 (P): CA 63.667 63.667 64.549 -0.882 RESID 34 (P): CB 31.736 31.736 32.119 -0.383 N HA C CA CB H RESID 3 (C): 1.991 -0.215 -2.960 -2.898 11.631 -0.006 RESID 4 (G): -0.475 ----- ----- 1.305 ----- 0.112 RESID 5 (K): 7.220 -0.102 -1.532 -0.399 -1.092 -2.674 RESID 6 (F): -1.094 -0.243 -1.231 -0.142 -0.389 -0.055 RESID 7 (M): -1.905 0.151 -0.042 1.970 -0.946 0.912 RESID 8 (W): 2.266 -0.054 -1.594 2.623 -1.459 1.336 RESID 9 (K): -2.094 0.058 -3.043 -0.935 -0.133 -0.376 RESID 10 (C): -3.438 -0.087 -3.630 -3.254 16.977 -0.318 RESID 11 (K): -2.108 0.109 -0.898 -0.227 1.121 0.489 RESID 12 (N): 1.134 -0.035 -0.538 -0.177 1.499 0.636 RESID 13 (S): 4.516 -0.287 -1.844 3.810 -0.590 0.714 RESID 14 (N): 0.449 0.037 -2.033 0.242 -0.555 0.261 RESID 15 (D): -2.405 0.046 -0.421 0.542 0.895 -0.169 RESID 16 (C): 0.840 0.644 -4.008 -6.648 14.541 0.194 RESID 17 (C): -4.706 0.175 -4.343 -6.300 12.936 0.965 RESID 18 (K): -0.501 -0.309 -0.763 2.331 -1.102 0.467 RESID 19 (D): -4.805 -0.106 -1.528 1.377 -1.930 0.102 RESID 20 (L): 3.465 0.251 -2.321 2.027 -0.942 0.804 RESID 21 (V): -2.980 0.030 -2.035 -1.336 1.308 0.748 RESID 22 (C): -5.633 0.285 -1.885 -5.121 14.644 -0.040 RESID 23 (S): -0.080 -0.383 0.461 0.513 -1.144 0.078 RESID 24 (S): 4.627 0.035 -1.861 0.049 -0.886 0.255 RESID 25 (R): 0.843 -0.013 -0.904 -0.126 0.931 -0.574 RESID 26 (W): -1.937 -0.043 -2.024 -0.006 -0.762 -0.075 RESID 27 (K): -0.535 -0.049 -0.848 -1.157 -2.249 0.099 RESID 28 (W): -2.858 0.569 0.750 -0.019 0.451 -0.685 RESID 29 (C): -0.481 0.219 -2.002 -3.948 15.074 0.386 RESID 30 (V): -2.066 0.043 -1.624 -0.024 0.510 0.825 RESID 31 (L): -3.580 0.181 -1.302 1.803 2.174 -0.343 RESID 32 (A): -5.219 -0.003 -1.643 0.473 -0.139 0.261 RESID 33 (S): -1.379 0.164 ----- -0.037 -0.119 -0.206 RESID 34 (P): ----- -0.126 -2.627 -0.882 -0.383 ----- DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 32 Average Difference: 0.666 +/- 3.019 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 34 Average Difference: -0.025 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 2.043 ppm Count: 31 Average Difference: 1.688 +/- 1.170 ppm DATA CS_STAT_INFO CA RMS: 2.418 ppm Count: 33 Average Difference: 0.466 +/- 2.409 ppm DATA CS_STAT_INFO CB RMS: 6.312 ppm Count: 32 Average Difference: -2.507 +/- 5.886 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 32 Average Difference: -0.141 +/- 0.699 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 121.909 -0.261 RESID 2 (E): HA 4.501 4.501 4.396 0.105 RESID 2 (E): C 173.747 173.747 176.272 -2.525 RESID 2 (E): CA 56.086 56.086 56.767 -0.681 RESID 2 (E): CB 30.592 30.592 30.188 0.404 RESID 2 (E): H 8.802 8.802 8.554 0.248 RESID 3 (C): N 119.267 119.267 116.128 3.139 RESID 3 (C): HA 4.568 4.568 4.734 -0.166 RESID 3 (C): C 171.833 171.833 174.685 -2.852 RESID 3 (C): CA 54.337 54.337 57.021 -2.684 RESID 3 (C): CB 41.809 41.809 30.020 11.789 RESID 3 (C): H 8.252 8.252 8.144 0.108 RESID 4 (G): N 107.188 107.188 107.614 -0.426 RESID 4 (G): CA 46.766 46.766 45.489 1.276 RESID 4 (G): H 8.642 8.642 8.480 0.162 RESID 5 (K): N 124.281 124.281 116.802 7.479 RESID 5 (K): HA 3.978 3.978 4.086 -0.108 RESID 5 (K): C 172.710 172.710 174.246 -1.536 RESID 5 (K): CA 54.483 54.483 54.841 -0.358 RESID 5 (K): CB 32.688 32.688 34.025 -1.337 RESID 5 (K): H 5.250 5.250 7.976 -2.726 RESID 6 (F): N 119.437 119.437 120.490 -1.053 RESID 6 (F): HA 4.077 4.077 4.319 -0.242 RESID 6 (F): C 174.609 174.609 175.825 -1.216 RESID 6 (F): CA 59.363 59.363 59.456 -0.093 RESID 6 (F): CB 38.968 38.968 39.348 -0.380 RESID 6 (F): H 8.141 8.141 8.197 -0.056 RESID 7 (M): N 118.789 118.789 120.471 -1.682 RESID 7 (M): HA 2.968 2.968 2.832 0.136 RESID 7 (M): C 174.035 174.035 174.146 -0.111 RESID 7 (M): CA 58.125 58.125 56.169 1.956 RESID 7 (M): CB 29.062 29.062 29.896 -0.834 RESID 7 (M): H 9.152 9.152 8.226 0.926 RESID 8 (W): N 122.588 122.588 120.269 2.319 RESID 8 (W): HA 4.626 4.626 4.689 -0.063 RESID 8 (W): C 174.497 174.497 176.158 -1.661 RESID 8 (W): CA 57.397 57.397 54.809 2.588 RESID 8 (W): CB 28.697 28.697 30.171 -1.474 RESID 8 (W): H 8.796 8.796 7.461 1.335 RESID 9 (K): N 121.982 121.982 123.864 -1.882 RESID 9 (K): HA 4.639 4.639 4.585 0.054 RESID 9 (K): C 173.588 173.588 176.585 -2.997 RESID 9 (K): CA 57.251 57.251 58.193 -0.942 RESID 9 (K): CB 32.559 32.559 32.803 -0.244 RESID 9 (K): H 8.289 8.289 8.671 -0.382 RESID 10 (C): N 115.637 115.637 118.757 -3.120 RESID 10 (C): HA 5.000 5.000 4.826 0.174 RESID 10 (C): C 170.732 170.732 173.397 -2.665 RESID 10 (C): CA 53.609 53.609 57.647 -4.038 RESID 10 (C): CB 47.345 47.345 30.108 17.237 RESID 10 (C): H 8.131 8.131 8.473 -0.342 RESID 11 (K): N 119.567 119.567 121.081 -1.514 RESID 11 (K): HA 4.429 4.429 4.366 0.063 RESID 11 (K): C 174.737 174.737 175.840 -1.103 RESID 11 (K): CA 57.470 57.470 57.161 0.309 RESID 11 (K): CB 34.015 34.015 32.745 1.270 RESID 11 (K): H 9.543 9.543 8.712 0.831 RESID 12 (N): N 115.051 115.051 113.993 1.058 RESID 12 (N): HA 4.723 4.723 4.827 -0.104 RESID 12 (N): C 174.896 174.896 174.676 0.220 RESID 12 (N): CA 52.079 52.079 52.723 -0.644 RESID 12 (N): CB 40.935 40.935 40.849 0.086 RESID 12 (N): H 8.125 8.125 7.588 0.537 RESID 13 (S): N 117.741 117.741 115.794 1.947 RESID 13 (S): HA 4.116 4.116 4.352 -0.236 RESID 13 (S): C 173.269 173.269 175.291 -2.022 RESID 13 (S): CA 63.151 63.151 60.020 3.131 RESID 13 (S): CB 62.968 62.968 63.416 -0.448 RESID 13 (S): H 9.317 9.317 8.725 0.592 RESID 14 (N): N 119.511 119.511 119.112 0.399 RESID 14 (N): HA 4.648 4.648 4.571 0.077 RESID 14 (N): C 174.242 174.242 176.085 -1.843 RESID 14 (N): CA 55.139 55.139 55.142 -0.003 RESID 14 (N): CB 37.439 37.439 38.555 -1.116 RESID 14 (N): H 8.579 8.579 8.137 0.442 RESID 15 (D): N 116.823 116.823 119.446 -2.623 RESID 15 (D): HA 4.687 4.687 4.629 0.058 RESID 15 (D): C 175.614 175.614 176.041 -0.427 RESID 15 (D): CA 55.721 55.721 55.712 0.010 RESID 15 (D): CB 42.465 42.465 41.649 0.816 RESID 15 (D): H 7.797 7.797 7.686 0.111 RESID 16 (C): N 118.609 118.609 117.303 1.306 RESID 16 (C): HA 5.083 5.083 4.457 0.626 RESID 16 (C): C 172.327 172.327 176.347 -4.020 RESID 16 (C): CA 53.682 53.682 60.460 -6.778 RESID 16 (C): CB 41.809 41.809 27.290 14.519 RESID 16 (C): H 7.816 7.816 7.584 0.232 RESID 17 (C): N 120.994 120.994 125.513 -4.519 RESID 17 (C): HA 4.511 4.511 4.338 0.173 RESID 17 (C): C 170.811 170.811 175.123 -4.312 RESID 17 (C): CA 54.483 54.483 60.758 -6.275 RESID 17 (C): CB 40.134 40.134 27.181 12.953 RESID 17 (C): H 9.560 9.560 8.575 0.985 RESID 18 (K): N 118.089 118.089 118.970 -0.881 RESID 18 (K): HA 4.052 4.052 4.382 -0.330 RESID 18 (K): C 174.322 174.322 175.078 -0.756 RESID 18 (K): CA 58.562 58.562 56.201 2.361 RESID 18 (K): CB 32.631 32.631 33.897 -1.266 RESID 18 (K): H 8.004 8.004 7.607 0.397 RESID 19 (D): N 116.375 116.375 118.546 -2.171 RESID 19 (D): HA 4.295 4.295 4.295 -0.000 RESID 19 (D): C 172.790 172.790 174.665 -1.875 RESID 19 (D): CA 56.741 56.741 55.343 1.398 RESID 19 (D): CB 38.677 38.677 40.331 -1.654 RESID 19 (D): H 8.715 8.715 8.638 0.077 RESID 20 (L): N 120.437 120.437 117.490 2.947 RESID 20 (L): HA 5.229 5.229 5.011 0.218 RESID 20 (L): C 173.971 173.971 176.474 -2.503 RESID 20 (L): CA 54.920 54.920 53.134 1.786 RESID 20 (L): CB 44.577 44.577 45.517 -0.940 RESID 20 (L): H 8.286 8.286 7.485 0.801 RESID 21 (V): N 112.441 112.441 115.879 -3.438 RESID 21 (V): HA 4.579 4.579 4.499 0.080 RESID 21 (V): C 172.790 172.790 175.042 -2.252 RESID 21 (V): CA 58.999 58.999 60.925 -1.926 RESID 21 (V): CB 35.836 35.836 34.785 1.051 RESID 21 (V): H 9.324 9.324 8.515 0.809 RESID 22 (C): N 121.656 121.656 126.809 -5.153 RESID 22 (C): HA 4.806 4.806 4.586 0.220 RESID 22 (C): C 173.348 173.348 175.448 -2.100 RESID 22 (C): CA 54.629 54.629 59.989 -5.360 RESID 22 (C): CB 39.843 39.843 25.310 14.533 RESID 22 (C): H 8.806 8.806 8.810 -0.004 RESID 23 (S): N 124.577 124.577 124.188 0.389 RESID 23 (S): HA 4.397 4.397 4.796 -0.399 RESID 23 (S): C 175.215 175.215 174.142 1.073 RESID 23 (S): CA 58.271 58.271 57.367 0.904 RESID 23 (S): CB 63.442 63.442 65.105 -1.663 RESID 23 (S): H 8.391 8.391 8.285 0.106 RESID 24 (S): N 126.697 126.697 122.797 3.900 RESID 24 (S): HA 4.129 4.129 4.150 -0.021 RESID 24 (S): C 172.950 172.950 175.253 -2.303 RESID 24 (S): CA 60.747 60.747 60.831 -0.084 RESID 24 (S): CB 62.430 62.430 63.269 -0.839 RESID 24 (S): H 9.050 9.050 8.892 0.158 RESID 25 (R): N 120.375 120.375 120.577 -0.202 RESID 25 (R): HA 3.867 3.867 3.901 -0.034 RESID 25 (R): C 175.662 175.662 176.181 -0.519 RESID 25 (R): CA 57.542 57.542 57.883 -0.341 RESID 25 (R): CB 30.592 30.592 29.764 0.828 RESID 25 (R): H 7.499 7.499 7.960 -0.461 RESID 26 (W): N 115.667 115.667 117.896 -2.229 RESID 26 (W): HA 4.168 4.168 4.194 -0.026 RESID 26 (W): C 173.077 173.077 174.893 -1.816 RESID 26 (W): CA 56.158 56.158 55.996 0.162 RESID 26 (W): CB 28.553 28.553 28.992 -0.439 RESID 26 (W): H 7.098 7.098 7.228 -0.130 RESID 27 (K): N 112.484 112.484 112.992 -0.508 RESID 27 (K): HA 3.881 3.881 3.894 -0.013 RESID 27 (K): C 173.971 173.971 174.771 -0.800 RESID 27 (K): CA 56.287 56.287 57.363 -1.076 RESID 27 (K): CB 27.169 27.169 29.388 -2.219 RESID 27 (K): H 8.001 8.001 7.859 0.142 RESID 28 (W): N 110.998 110.998 113.845 -2.847 RESID 28 (W): HA 5.581 5.581 5.009 0.572 RESID 28 (W): C 175.710 175.710 174.971 0.739 RESID 28 (W): CA 55.284 55.284 55.312 -0.028 RESID 28 (W): CB 30.519 30.519 30.068 0.451 RESID 28 (W): H 6.947 6.947 7.629 -0.682 RESID 29 (C): N 121.176 121.176 121.521 -0.345 RESID 29 (C): HA 5.254 5.254 5.051 0.203 RESID 29 (C): C 173.157 173.157 175.064 -1.907 RESID 29 (C): CA 56.596 56.596 61.051 -4.455 RESID 29 (C): CB 41.518 41.518 26.219 15.299 RESID 29 (C): H 9.113 9.113 8.759 0.354 RESID 30 (V): N 117.187 117.187 120.619 -3.432 RESID 30 (V): HA 5.139 5.139 5.014 0.125 RESID 30 (V): C 173.269 173.269 174.762 -1.493 RESID 30 (V): CA 59.800 59.800 59.980 -0.180 RESID 30 (V): CB 35.909 35.909 35.344 0.565 RESID 30 (V): H 9.923 9.923 9.054 0.869 RESID 31 (L): N 120.354 120.354 124.534 -4.180 RESID 31 (L): HA 4.406 4.406 4.208 0.198 RESID 31 (L): C 176.285 176.285 177.477 -1.192 RESID 31 (L): CA 56.668 56.668 54.872 1.796 RESID 31 (L): CB 41.882 41.882 39.988 1.894 RESID 31 (L): H 8.331 8.331 8.642 -0.311 RESID 32 (A): N 124.391 124.391 129.620 -5.229 RESID 32 (A): HA 4.201 4.201 4.128 0.073 RESID 32 (A): C 175.758 175.758 177.310 -1.552 RESID 32 (A): CA 52.881 52.881 52.271 0.610 RESID 32 (A): CB 19.229 19.229 19.404 -0.175 RESID 32 (A): H 8.366 8.366 8.003 0.363 RESID 33 (S): N 115.562 115.562 117.542 -1.980 RESID 33 (S): HA 4.763 4.763 4.392 0.371 RESID 33 (S): CA 56.062 56.062 57.200 -1.138 RESID 33 (S): CB 63.765 63.765 62.979 0.786 RESID 33 (S): H 8.188 8.188 8.299 -0.111 RESID 34 (P): HA 4.387 4.387 4.518 -0.131 RESID 34 (P): C 173.907 173.907 176.148 -2.241 RESID 34 (P): CA 63.667 63.667 64.317 -0.650 RESID 34 (P): CB 31.736 31.736 32.209 -0.473 N HA C CA CB H RESID 3 (C): 3.139 -0.166 -2.852 -2.684 11.789 0.108 RESID 4 (G): -0.426 ----- ----- 1.276 ----- 0.162 RESID 5 (K): 7.479 -0.108 -1.536 -0.358 -1.337 -2.726 RESID 6 (F): -1.053 -0.242 -1.216 -0.093 -0.380 -0.056 RESID 7 (M): -1.682 0.136 -0.111 1.956 -0.834 0.926 RESID 8 (W): 2.319 -0.063 -1.661 2.588 -1.474 1.335 RESID 9 (K): -1.882 0.054 -2.997 -0.942 -0.244 -0.382 RESID 10 (C): -3.120 0.174 -2.665 -4.038 17.237 -0.342 RESID 11 (K): -1.514 0.063 -1.103 0.309 1.270 0.831 RESID 12 (N): 1.058 -0.104 0.220 -0.644 0.086 0.537 RESID 13 (S): 1.947 -0.236 -2.022 3.131 -0.448 0.592 RESID 14 (N): 0.399 0.077 -1.843 -0.003 -1.116 0.442 RESID 15 (D): -2.623 0.058 -0.427 0.010 0.816 0.111 RESID 16 (C): 1.306 0.626 -4.020 -6.778 14.519 0.232 RESID 17 (C): -4.519 0.173 -4.312 -6.275 12.953 0.985 RESID 18 (K): -0.881 -0.330 -0.756 2.361 -1.266 0.397 RESID 19 (D): -2.171 -0.000 -1.875 1.398 -1.654 0.077 RESID 20 (L): 2.947 0.218 -2.503 1.786 -0.940 0.801 RESID 21 (V): -3.438 0.080 -2.252 -1.926 1.051 0.809 RESID 22 (C): -5.153 0.220 -2.100 -5.360 14.533 -0.004 RESID 23 (S): 0.389 -0.399 1.073 0.904 -1.663 0.106 RESID 24 (S): 3.900 -0.021 -2.303 -0.084 -0.839 0.158 RESID 25 (R): -0.202 -0.034 -0.519 -0.341 0.828 -0.461 RESID 26 (W): -2.229 -0.026 -1.816 0.162 -0.439 -0.130 RESID 27 (K): -0.508 -0.013 -0.800 -1.076 -2.219 0.142 RESID 28 (W): -2.847 0.572 0.739 -0.028 0.451 -0.682 RESID 29 (C): -0.345 0.203 -1.907 -4.455 15.299 0.354 RESID 30 (V): -3.432 0.125 -1.493 -0.180 0.565 0.869 RESID 31 (L): -4.180 0.198 -1.192 1.796 1.894 -0.311 RESID 32 (A): -5.229 0.073 -1.552 0.610 -0.175 0.363 RESID 33 (S): -1.980 0.371 ----- -1.138 0.786 -0.111 RESID 34 (P): ----- -0.131 -2.241 -0.650 -0.473 ----- DATA CS_STAT_INFO N RMS: 2.888 ppm Count: 32 Average Difference: 0.775 +/- 2.827 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 34 Average Difference: -0.039 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 2.021 ppm Count: 31 Average Difference: 1.631 +/- 1.213 ppm DATA CS_STAT_INFO CA RMS: 2.482 ppm Count: 33 Average Difference: 0.589 +/- 2.448 ppm DATA CS_STAT_INFO CB RMS: 6.347 ppm Count: 32 Average Difference: -2.468 +/- 5.941 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 32 Average Difference: -0.168 +/- 0.705 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 121.171 0.477 RESID 2 (E): HA 4.501 4.501 4.442 0.059 RESID 2 (E): C 173.747 173.747 175.992 -2.245 RESID 2 (E): CA 56.086 56.086 56.574 -0.488 RESID 2 (E): CB 30.592 30.592 30.258 0.334 RESID 2 (E): H 8.802 8.802 8.499 0.303 RESID 3 (C): N 119.267 119.267 116.695 2.572 RESID 3 (C): HA 4.568 4.568 4.742 -0.174 RESID 3 (C): C 171.833 171.833 174.741 -2.908 RESID 3 (C): CA 54.337 54.337 57.123 -2.786 RESID 3 (C): CB 41.809 41.809 30.048 11.761 RESID 3 (C): H 8.252 8.252 8.147 0.105 RESID 4 (G): N 107.188 107.188 107.681 -0.493 RESID 4 (G): CA 46.766 46.766 45.481 1.285 RESID 4 (G): H 8.642 8.642 8.468 0.174 RESID 5 (K): N 124.281 124.281 116.682 7.599 RESID 5 (K): HA 3.978 3.978 4.074 -0.096 RESID 5 (K): C 172.710 172.710 174.278 -1.568 RESID 5 (K): CA 54.483 54.483 54.798 -0.315 RESID 5 (K): CB 32.688 32.688 34.150 -1.462 RESID 5 (K): H 5.250 5.250 7.867 -2.617 RESID 6 (F): N 119.437 119.437 120.486 -1.049 RESID 6 (F): HA 4.077 4.077 4.325 -0.248 RESID 6 (F): C 174.609 174.609 175.824 -1.215 RESID 6 (F): CA 59.363 59.363 59.506 -0.143 RESID 6 (F): CB 38.968 38.968 39.361 -0.393 RESID 6 (F): H 8.141 8.141 8.203 -0.062 RESID 7 (M): N 118.789 118.789 120.161 -1.372 RESID 7 (M): HA 2.968 2.968 2.834 0.134 RESID 7 (M): C 174.035 174.035 173.878 0.157 RESID 7 (M): CA 58.125 58.125 56.024 2.101 RESID 7 (M): CB 29.062 29.062 29.614 -0.552 RESID 7 (M): H 9.152 9.152 8.232 0.920 RESID 8 (W): N 122.588 122.588 120.246 2.342 RESID 8 (W): HA 4.626 4.626 4.790 -0.164 RESID 8 (W): C 174.497 174.497 176.290 -1.793 RESID 8 (W): CA 57.397 57.397 54.961 2.436 RESID 8 (W): CB 28.697 28.697 30.046 -1.349 RESID 8 (W): H 8.796 8.796 7.491 1.305 RESID 9 (K): N 121.982 121.982 123.895 -1.913 RESID 9 (K): HA 4.639 4.639 4.591 0.048 RESID 9 (K): C 173.588 173.588 176.604 -3.016 RESID 9 (K): CA 57.251 57.251 58.211 -0.960 RESID 9 (K): CB 32.559 32.559 32.796 -0.237 RESID 9 (K): H 8.289 8.289 8.679 -0.390 RESID 10 (C): N 115.637 115.637 118.414 -2.777 RESID 10 (C): HA 5.000 5.000 4.873 0.127 RESID 10 (C): C 170.732 170.732 174.028 -3.296 RESID 10 (C): CA 53.609 53.609 57.108 -3.499 RESID 10 (C): CB 47.345 47.345 30.268 17.077 RESID 10 (C): H 8.131 8.131 8.493 -0.362 RESID 11 (K): N 119.567 119.567 121.437 -1.870 RESID 11 (K): HA 4.429 4.429 4.348 0.081 RESID 11 (K): C 174.737 174.737 175.672 -0.935 RESID 11 (K): CA 57.470 57.470 57.617 -0.147 RESID 11 (K): CB 34.015 34.015 32.863 1.152 RESID 11 (K): H 9.543 9.543 9.030 0.513 RESID 12 (N): N 115.051 115.051 113.891 1.160 RESID 12 (N): HA 4.723 4.723 4.747 -0.024 RESID 12 (N): C 174.896 174.896 174.987 -0.091 RESID 12 (N): CA 52.079 52.079 52.299 -0.220 RESID 12 (N): CB 40.935 40.935 39.213 1.722 RESID 12 (N): H 8.125 8.125 7.457 0.668 RESID 13 (S): N 117.741 117.741 113.992 3.749 RESID 13 (S): HA 4.116 4.116 4.413 -0.297 RESID 13 (S): C 173.269 173.269 175.112 -1.843 RESID 13 (S): CA 63.151 63.151 59.169 3.982 RESID 13 (S): CB 62.968 62.968 63.411 -0.443 RESID 13 (S): H 9.317 9.317 8.644 0.673 RESID 14 (N): N 119.511 119.511 118.951 0.560 RESID 14 (N): HA 4.648 4.648 4.607 0.041 RESID 14 (N): C 174.242 174.242 176.394 -2.152 RESID 14 (N): CA 55.139 55.139 54.814 0.325 RESID 14 (N): CB 37.439 37.439 37.960 -0.521 RESID 14 (N): H 8.579 8.579 8.325 0.254 RESID 15 (D): N 116.823 116.823 119.203 -2.380 RESID 15 (D): HA 4.687 4.687 4.631 0.056 RESID 15 (D): C 175.614 175.614 176.059 -0.445 RESID 15 (D): CA 55.721 55.721 55.382 0.339 RESID 15 (D): CB 42.465 42.465 41.608 0.857 RESID 15 (D): H 7.797 7.797 7.933 -0.136 RESID 16 (C): N 118.609 118.609 117.745 0.864 RESID 16 (C): HA 5.083 5.083 4.434 0.649 RESID 16 (C): C 172.327 172.327 176.323 -3.996 RESID 16 (C): CA 53.682 53.682 60.206 -6.524 RESID 16 (C): CB 41.809 41.809 27.266 14.543 RESID 16 (C): H 7.816 7.816 7.597 0.219 RESID 17 (C): N 120.994 120.994 125.576 -4.582 RESID 17 (C): HA 4.511 4.511 4.340 0.171 RESID 17 (C): C 170.811 170.811 175.147 -4.336 RESID 17 (C): CA 54.483 54.483 60.771 -6.288 RESID 17 (C): CB 40.134 40.134 27.173 12.961 RESID 17 (C): H 9.560 9.560 8.587 0.973 RESID 18 (K): N 118.089 118.089 118.555 -0.466 RESID 18 (K): HA 4.052 4.052 4.360 -0.308 RESID 18 (K): C 174.322 174.322 175.077 -0.755 RESID 18 (K): CA 58.562 58.562 56.226 2.336 RESID 18 (K): CB 32.631 32.631 33.729 -1.098 RESID 18 (K): H 8.004 8.004 7.536 0.468 RESID 19 (D): N 116.375 116.375 120.989 -4.614 RESID 19 (D): HA 4.295 4.295 4.402 -0.107 RESID 19 (D): C 172.790 172.790 174.363 -1.573 RESID 19 (D): CA 56.741 56.741 55.389 1.352 RESID 19 (D): CB 38.677 38.677 40.583 -1.906 RESID 19 (D): H 8.715 8.715 8.619 0.096 RESID 20 (L): N 120.437 120.437 116.895 3.542 RESID 20 (L): HA 5.229 5.229 4.984 0.245 RESID 20 (L): C 173.971 173.971 176.316 -2.345 RESID 20 (L): CA 54.920 54.920 52.880 2.041 RESID 20 (L): CB 44.577 44.577 45.564 -0.987 RESID 20 (L): H 8.286 8.286 7.497 0.789 RESID 21 (V): N 112.441 112.441 115.102 -2.661 RESID 21 (V): HA 4.579 4.579 4.547 0.032 RESID 21 (V): C 172.790 172.790 174.833 -2.043 RESID 21 (V): CA 58.999 58.999 60.392 -1.393 RESID 21 (V): CB 35.836 35.836 34.506 1.330 RESID 21 (V): H 9.324 9.324 8.579 0.745 RESID 22 (C): N 121.656 121.656 127.256 -5.600 RESID 22 (C): HA 4.806 4.806 4.534 0.272 RESID 22 (C): C 173.348 173.348 175.259 -1.911 RESID 22 (C): CA 54.629 54.629 59.712 -5.083 RESID 22 (C): CB 39.843 39.843 25.182 14.661 RESID 22 (C): H 8.806 8.806 8.853 -0.047 RESID 23 (S): N 124.577 124.577 124.352 0.225 RESID 23 (S): HA 4.397 4.397 4.739 -0.342 RESID 23 (S): C 175.215 175.215 174.336 0.879 RESID 23 (S): CA 58.271 58.271 57.921 0.350 RESID 23 (S): CB 63.442 63.442 64.770 -1.328 RESID 23 (S): H 8.391 8.391 8.259 0.132 RESID 24 (S): N 126.697 126.697 121.911 4.786 RESID 24 (S): HA 4.129 4.129 4.040 0.089 RESID 24 (S): C 172.950 172.950 175.511 -2.561 RESID 24 (S): CA 60.747 60.747 60.205 0.542 RESID 24 (S): CB 62.430 62.430 63.017 -0.587 RESID 24 (S): H 9.050 9.050 8.935 0.115 RESID 25 (R): N 120.375 120.375 120.451 -0.076 RESID 25 (R): HA 3.867 3.867 3.854 0.013 RESID 25 (R): C 175.662 175.662 176.468 -0.806 RESID 25 (R): CA 57.542 57.542 58.322 -0.780 RESID 25 (R): CB 30.592 30.592 29.701 0.891 RESID 25 (R): H 7.499 7.499 8.132 -0.633 RESID 26 (W): N 115.667 115.667 117.871 -2.204 RESID 26 (W): HA 4.168 4.168 4.198 -0.030 RESID 26 (W): C 173.077 173.077 174.899 -1.822 RESID 26 (W): CA 56.158 56.158 56.007 0.151 RESID 26 (W): CB 28.553 28.553 28.967 -0.414 RESID 26 (W): H 7.098 7.098 7.243 -0.145 RESID 27 (K): N 112.484 112.484 112.968 -0.484 RESID 27 (K): HA 3.881 3.881 3.898 -0.017 RESID 27 (K): C 173.971 173.971 174.777 -0.806 RESID 27 (K): CA 56.287 56.287 57.359 -1.072 RESID 27 (K): CB 27.169 27.169 29.385 -2.216 RESID 27 (K): H 8.001 8.001 7.864 0.137 RESID 28 (W): N 110.998 110.998 113.846 -2.848 RESID 28 (W): HA 5.581 5.581 5.013 0.568 RESID 28 (W): C 175.710 175.710 174.981 0.729 RESID 28 (W): CA 55.284 55.284 55.309 -0.026 RESID 28 (W): CB 30.519 30.519 30.067 0.452 RESID 28 (W): H 6.947 6.947 7.637 -0.690 RESID 29 (C): N 121.176 121.176 121.548 -0.372 RESID 29 (C): HA 5.254 5.254 5.050 0.204 RESID 29 (C): C 173.157 173.157 175.066 -1.909 RESID 29 (C): CA 56.596 56.596 61.091 -4.495 RESID 29 (C): CB 41.518 41.518 26.219 15.299 RESID 29 (C): H 9.113 9.113 8.766 0.347 RESID 30 (V): N 117.187 117.187 120.679 -3.492 RESID 30 (V): HA 5.139 5.139 5.015 0.124 RESID 30 (V): C 173.269 173.269 174.777 -1.508 RESID 30 (V): CA 59.800 59.800 59.985 -0.185 RESID 30 (V): CB 35.909 35.909 35.348 0.561 RESID 30 (V): H 9.923 9.923 9.058 0.865 RESID 31 (L): N 120.354 120.354 124.512 -4.158 RESID 31 (L): HA 4.406 4.406 4.234 0.172 RESID 31 (L): C 176.285 176.285 177.644 -1.359 RESID 31 (L): CA 56.668 56.668 54.882 1.786 RESID 31 (L): CB 41.882 41.882 39.945 1.937 RESID 31 (L): H 8.331 8.331 8.643 -0.312 RESID 32 (A): N 124.391 124.391 128.848 -4.457 RESID 32 (A): HA 4.201 4.201 4.294 -0.093 RESID 32 (A): C 175.758 175.758 177.063 -1.305 RESID 32 (A): CA 52.881 52.881 52.627 0.254 RESID 32 (A): CB 19.229 19.229 19.660 -0.431 RESID 32 (A): H 8.366 8.366 8.120 0.246 RESID 33 (S): N 115.562 115.562 118.224 -2.662 RESID 33 (S): HA 4.763 4.763 4.695 0.068 RESID 33 (S): CA 56.062 56.062 56.274 -0.212 RESID 33 (S): CB 63.765 63.765 63.346 0.419 RESID 33 (S): H 8.188 8.188 8.096 0.092 RESID 34 (P): HA 4.387 4.387 4.424 -0.037 RESID 34 (P): C 173.907 173.907 176.528 -2.621 RESID 34 (P): CA 63.667 63.667 63.950 -0.283 RESID 34 (P): CB 31.736 31.736 31.792 -0.056 N HA C CA CB H RESID 3 (C): 2.572 -0.174 -2.908 -2.786 11.761 0.105 RESID 4 (G): -0.493 ----- ----- 1.285 ----- 0.174 RESID 5 (K): 7.599 -0.096 -1.568 -0.315 -1.462 -2.617 RESID 6 (F): -1.049 -0.248 -1.215 -0.143 -0.393 -0.062 RESID 7 (M): -1.372 0.134 0.157 2.101 -0.552 0.920 RESID 8 (W): 2.342 -0.164 -1.793 2.436 -1.349 1.305 RESID 9 (K): -1.913 0.048 -3.016 -0.960 -0.237 -0.390 RESID 10 (C): -2.777 0.127 -3.296 -3.499 17.077 -0.362 RESID 11 (K): -1.870 0.081 -0.935 -0.147 1.152 0.513 RESID 12 (N): 1.160 -0.024 -0.091 -0.220 1.722 0.668 RESID 13 (S): 3.749 -0.297 -1.843 3.982 -0.443 0.673 RESID 14 (N): 0.560 0.041 -2.152 0.325 -0.521 0.254 RESID 15 (D): -2.380 0.056 -0.445 0.339 0.857 -0.136 RESID 16 (C): 0.864 0.649 -3.996 -6.524 14.543 0.219 RESID 17 (C): -4.582 0.171 -4.336 -6.288 12.961 0.973 RESID 18 (K): -0.466 -0.308 -0.755 2.336 -1.098 0.468 RESID 19 (D): -4.614 -0.107 -1.573 1.352 -1.906 0.096 RESID 20 (L): 3.542 0.245 -2.345 2.041 -0.987 0.789 RESID 21 (V): -2.661 0.032 -2.043 -1.393 1.330 0.745 RESID 22 (C): -5.600 0.272 -1.911 -5.083 14.661 -0.047 RESID 23 (S): 0.225 -0.342 0.879 0.350 -1.328 0.132 RESID 24 (S): 4.786 0.089 -2.561 0.542 -0.587 0.115 RESID 25 (R): -0.076 0.013 -0.806 -0.780 0.891 -0.633 RESID 26 (W): -2.204 -0.030 -1.822 0.151 -0.414 -0.145 RESID 27 (K): -0.484 -0.017 -0.806 -1.072 -2.216 0.137 RESID 28 (W): -2.848 0.568 0.729 -0.026 0.452 -0.690 RESID 29 (C): -0.372 0.204 -1.909 -4.495 15.299 0.347 RESID 30 (V): -3.492 0.124 -1.508 -0.185 0.561 0.865 RESID 31 (L): -4.158 0.172 -1.359 1.786 1.937 -0.312 RESID 32 (A): -4.457 -0.093 -1.305 0.254 -0.431 0.246 RESID 33 (S): -2.662 0.068 ----- -0.212 0.419 0.092 RESID 34 (P): ----- -0.037 -2.621 -0.283 -0.056 ----- DATA CS_STAT_INFO N RMS: 3.044 ppm Count: 32 Average Difference: 0.708 +/- 3.008 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 34 Average Difference: -0.027 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 2.045 ppm Count: 31 Average Difference: 1.658 +/- 1.218 ppm DATA CS_STAT_INFO CA RMS: 2.441 ppm Count: 33 Average Difference: 0.473 +/- 2.431 ppm DATA CS_STAT_INFO CB RMS: 6.346 ppm Count: 32 Average Difference: -2.562 +/- 5.899 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 32 Average Difference: -0.148 +/- 0.690 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 123.041 -1.393 RESID 2 (E): HA 4.501 4.501 4.255 0.246 RESID 2 (E): C 173.747 173.747 176.155 -2.408 RESID 2 (E): CA 56.086 56.086 56.616 -0.530 RESID 2 (E): CB 30.592 30.592 30.384 0.208 RESID 2 (E): H 8.802 8.802 8.344 0.458 RESID 3 (C): N 119.267 119.267 116.877 2.390 RESID 3 (C): HA 4.568 4.568 4.778 -0.210 RESID 3 (C): C 171.833 171.833 174.801 -2.968 RESID 3 (C): CA 54.337 54.337 57.298 -2.961 RESID 3 (C): CB 41.809 41.809 29.625 12.184 RESID 3 (C): H 8.252 8.252 8.237 0.015 RESID 4 (G): N 107.188 107.188 107.616 -0.428 RESID 4 (G): CA 46.766 46.766 45.495 1.271 RESID 4 (G): H 8.642 8.642 8.499 0.143 RESID 5 (K): N 124.281 124.281 116.867 7.414 RESID 5 (K): HA 3.978 3.978 4.086 -0.108 RESID 5 (K): C 172.710 172.710 174.255 -1.545 RESID 5 (K): CA 54.483 54.483 54.836 -0.353 RESID 5 (K): CB 32.688 32.688 33.972 -1.284 RESID 5 (K): H 5.250 5.250 7.953 -2.703 RESID 6 (F): N 119.437 119.437 120.493 -1.056 RESID 6 (F): HA 4.077 4.077 4.324 -0.247 RESID 6 (F): C 174.609 174.609 175.820 -1.211 RESID 6 (F): CA 59.363 59.363 59.494 -0.131 RESID 6 (F): CB 38.968 38.968 39.355 -0.387 RESID 6 (F): H 8.141 8.141 8.204 -0.063 RESID 7 (M): N 118.789 118.789 120.396 -1.607 RESID 7 (M): HA 2.968 2.968 2.829 0.139 RESID 7 (M): C 174.035 174.035 174.160 -0.125 RESID 7 (M): CA 58.125 58.125 56.174 1.951 RESID 7 (M): CB 29.062 29.062 29.864 -0.802 RESID 7 (M): H 9.152 9.152 8.223 0.929 RESID 8 (W): N 122.588 122.588 120.120 2.468 RESID 8 (W): HA 4.626 4.626 4.699 -0.073 RESID 8 (W): C 174.497 174.497 176.186 -1.689 RESID 8 (W): CA 57.397 57.397 54.739 2.658 RESID 8 (W): CB 28.697 28.697 30.119 -1.422 RESID 8 (W): H 8.796 8.796 7.460 1.336 RESID 9 (K): N 121.982 121.982 123.636 -1.654 RESID 9 (K): HA 4.639 4.639 4.564 0.075 RESID 9 (K): C 173.588 173.588 176.388 -2.800 RESID 9 (K): CA 57.251 57.251 58.184 -0.933 RESID 9 (K): CB 32.559 32.559 32.931 -0.372 RESID 9 (K): H 8.289 8.289 8.689 -0.400 RESID 10 (C): N 115.637 115.637 118.972 -3.335 RESID 10 (C): HA 5.000 5.000 4.849 0.151 RESID 10 (C): C 170.732 170.732 173.664 -2.932 RESID 10 (C): CA 53.609 53.609 57.374 -3.765 RESID 10 (C): CB 47.345 47.345 30.158 17.187 RESID 10 (C): H 8.131 8.131 8.545 -0.414 RESID 11 (K): N 119.567 119.567 120.079 -0.512 RESID 11 (K): HA 4.429 4.429 4.304 0.125 RESID 11 (K): C 174.737 174.737 175.454 -0.717 RESID 11 (K): CA 57.470 57.470 57.546 -0.076 RESID 11 (K): CB 34.015 34.015 32.645 1.370 RESID 11 (K): H 9.543 9.543 8.720 0.823 RESID 12 (N): N 115.051 115.051 115.229 -0.178 RESID 12 (N): HA 4.723 4.723 4.772 -0.049 RESID 12 (N): C 174.896 174.896 174.557 0.339 RESID 12 (N): CA 52.079 52.079 51.895 0.184 RESID 12 (N): CB 40.935 40.935 39.616 1.319 RESID 12 (N): H 8.125 8.125 7.597 0.528 RESID 13 (S): N 117.741 117.741 113.512 4.229 RESID 13 (S): HA 4.116 4.116 4.437 -0.321 RESID 13 (S): C 173.269 173.269 175.067 -1.798 RESID 13 (S): CA 63.151 63.151 60.201 2.950 RESID 13 (S): CB 62.968 62.968 63.205 -0.237 RESID 13 (S): H 9.317 9.317 8.704 0.613 RESID 14 (N): N 119.511 119.511 119.565 -0.054 RESID 14 (N): HA 4.648 4.648 4.554 0.094 RESID 14 (N): C 174.242 174.242 176.452 -2.210 RESID 14 (N): CA 55.139 55.139 55.352 -0.213 RESID 14 (N): CB 37.439 37.439 38.326 -0.887 RESID 14 (N): H 8.579 8.579 7.716 0.863 RESID 15 (D): N 116.823 116.823 119.586 -2.763 RESID 15 (D): HA 4.687 4.687 4.638 0.049 RESID 15 (D): C 175.614 175.614 176.057 -0.443 RESID 15 (D): CA 55.721 55.721 55.593 0.128 RESID 15 (D): CB 42.465 42.465 41.574 0.891 RESID 15 (D): H 7.797 7.797 7.967 -0.170 RESID 16 (C): N 118.609 118.609 117.462 1.147 RESID 16 (C): HA 5.083 5.083 4.456 0.627 RESID 16 (C): C 172.327 172.327 176.084 -3.757 RESID 16 (C): CA 53.682 53.682 60.600 -6.918 RESID 16 (C): CB 41.809 41.809 27.387 14.422 RESID 16 (C): H 7.816 7.816 7.584 0.232 RESID 17 (C): N 120.994 120.994 125.262 -4.268 RESID 17 (C): HA 4.511 4.511 4.332 0.179 RESID 17 (C): C 170.811 170.811 175.074 -4.263 RESID 17 (C): CA 54.483 54.483 60.740 -6.257 RESID 17 (C): CB 40.134 40.134 27.339 12.795 RESID 17 (C): H 9.560 9.560 8.589 0.971 RESID 18 (K): N 118.089 118.089 119.055 -0.966 RESID 18 (K): HA 4.052 4.052 4.382 -0.330 RESID 18 (K): C 174.322 174.322 174.994 -0.672 RESID 18 (K): CA 58.562 58.562 56.321 2.241 RESID 18 (K): CB 32.631 32.631 33.856 -1.225 RESID 18 (K): H 8.004 8.004 7.549 0.455 RESID 19 (D): N 116.375 116.375 120.035 -3.660 RESID 19 (D): HA 4.295 4.295 4.371 -0.076 RESID 19 (D): C 172.790 172.790 174.490 -1.700 RESID 19 (D): CA 56.741 56.741 55.245 1.496 RESID 19 (D): CB 38.677 38.677 39.916 -1.239 RESID 19 (D): H 8.715 8.715 8.584 0.131 RESID 20 (L): N 120.437 120.437 117.278 3.159 RESID 20 (L): HA 5.229 5.229 4.975 0.254 RESID 20 (L): C 173.971 173.971 176.422 -2.451 RESID 20 (L): CA 54.920 54.920 53.149 1.771 RESID 20 (L): CB 44.577 44.577 45.753 -1.176 RESID 20 (L): H 8.286 8.286 7.436 0.850 RESID 21 (V): N 112.441 112.441 115.351 -2.910 RESID 21 (V): HA 4.579 4.579 4.548 0.031 RESID 21 (V): C 172.790 172.790 174.902 -2.112 RESID 21 (V): CA 58.999 58.999 60.390 -1.391 RESID 21 (V): CB 35.836 35.836 34.558 1.278 RESID 21 (V): H 9.324 9.324 8.567 0.757 RESID 22 (C): N 121.656 121.656 127.271 -5.615 RESID 22 (C): HA 4.806 4.806 4.524 0.282 RESID 22 (C): C 173.348 173.348 175.282 -1.934 RESID 22 (C): CA 54.629 54.629 59.747 -5.118 RESID 22 (C): CB 39.843 39.843 25.173 14.670 RESID 22 (C): H 8.806 8.806 8.870 -0.064 RESID 23 (S): N 124.577 124.577 124.773 -0.196 RESID 23 (S): HA 4.397 4.397 4.700 -0.303 RESID 23 (S): C 175.215 175.215 174.191 1.024 RESID 23 (S): CA 58.271 58.271 57.842 0.429 RESID 23 (S): CB 63.442 63.442 64.837 -1.395 RESID 23 (S): H 8.391 8.391 8.291 0.100 RESID 24 (S): N 126.697 126.697 121.974 4.723 RESID 24 (S): HA 4.129 4.129 4.101 0.028 RESID 24 (S): C 172.950 172.950 175.537 -2.587 RESID 24 (S): CA 60.747 60.747 60.100 0.647 RESID 24 (S): CB 62.430 62.430 63.074 -0.644 RESID 24 (S): H 9.050 9.050 8.999 0.051 RESID 25 (R): N 120.375 120.375 121.024 -0.649 RESID 25 (R): HA 3.867 3.867 3.862 0.005 RESID 25 (R): C 175.662 175.662 177.319 -1.657 RESID 25 (R): CA 57.542 57.542 58.768 -1.226 RESID 25 (R): CB 30.592 30.592 29.705 0.887 RESID 25 (R): H 7.499 7.499 8.275 -0.776 RESID 26 (W): N 115.667 115.667 116.953 -1.286 RESID 26 (W): HA 4.168 4.168 4.175 -0.007 RESID 26 (W): C 173.077 173.077 175.206 -2.129 RESID 26 (W): CA 56.158 56.158 56.184 -0.026 RESID 26 (W): CB 28.553 28.553 28.987 -0.434 RESID 26 (W): H 7.098 7.098 7.100 -0.002 RESID 27 (K): N 112.484 112.484 112.823 -0.339 RESID 27 (K): HA 3.881 3.881 3.897 -0.016 RESID 27 (K): C 173.971 173.971 174.750 -0.779 RESID 27 (K): CA 56.287 56.287 57.518 -1.231 RESID 27 (K): CB 27.169 27.169 29.521 -2.352 RESID 27 (K): H 8.001 8.001 7.850 0.151 RESID 28 (W): N 110.998 110.998 113.883 -2.885 RESID 28 (W): HA 5.581 5.581 5.014 0.567 RESID 28 (W): C 175.710 175.710 174.968 0.742 RESID 28 (W): CA 55.284 55.284 55.320 -0.036 RESID 28 (W): CB 30.519 30.519 30.079 0.440 RESID 28 (W): H 6.947 6.947 7.631 -0.684 RESID 29 (C): N 121.176 121.176 121.667 -0.491 RESID 29 (C): HA 5.254 5.254 5.058 0.196 RESID 29 (C): C 173.157 173.157 175.184 -2.027 RESID 29 (C): CA 56.596 56.596 60.540 -3.944 RESID 29 (C): CB 41.518 41.518 26.465 15.053 RESID 29 (C): H 9.113 9.113 8.751 0.362 RESID 30 (V): N 117.187 117.187 119.276 -2.089 RESID 30 (V): HA 5.139 5.139 5.096 0.043 RESID 30 (V): C 173.269 173.269 174.913 -1.644 RESID 30 (V): CA 59.800 59.800 59.814 -0.014 RESID 30 (V): CB 35.909 35.909 35.384 0.525 RESID 30 (V): H 9.923 9.923 9.049 0.875 RESID 31 (L): N 120.354 120.354 123.985 -3.631 RESID 31 (L): HA 4.406 4.406 4.192 0.214 RESID 31 (L): C 176.285 176.285 177.828 -1.543 RESID 31 (L): CA 56.668 56.668 55.237 1.431 RESID 31 (L): CB 41.882 41.882 39.894 1.988 RESID 31 (L): H 8.331 8.331 8.605 -0.274 RESID 32 (A): N 124.391 124.391 130.212 -5.821 RESID 32 (A): HA 4.201 4.201 4.277 -0.076 RESID 32 (A): C 175.758 175.758 177.177 -1.419 RESID 32 (A): CA 52.881 52.881 52.291 0.590 RESID 32 (A): CB 19.229 19.229 19.375 -0.146 RESID 32 (A): H 8.366 8.366 8.092 0.274 RESID 33 (S): N 115.562 115.562 119.922 -4.360 RESID 33 (S): HA 4.763 4.763 4.937 -0.174 RESID 33 (S): CA 56.062 56.062 56.814 -0.752 RESID 33 (S): CB 63.765 63.765 63.785 -0.020 RESID 33 (S): H 8.188 8.188 8.642 -0.454 RESID 34 (P): HA 4.387 4.387 4.478 -0.091 RESID 34 (P): C 173.907 173.907 176.308 -2.401 RESID 34 (P): CA 63.667 63.667 64.245 -0.577 RESID 34 (P): CB 31.736 31.736 32.007 -0.271 N HA C CA CB H RESID 3 (C): 2.390 -0.210 -2.968 -2.961 12.184 0.015 RESID 4 (G): -0.428 ----- ----- 1.271 ----- 0.143 RESID 5 (K): 7.414 -0.108 -1.545 -0.353 -1.284 -2.703 RESID 6 (F): -1.056 -0.247 -1.211 -0.131 -0.387 -0.063 RESID 7 (M): -1.607 0.139 -0.125 1.951 -0.802 0.929 RESID 8 (W): 2.468 -0.073 -1.689 2.658 -1.422 1.336 RESID 9 (K): -1.654 0.075 -2.800 -0.933 -0.372 -0.400 RESID 10 (C): -3.335 0.151 -2.932 -3.765 17.187 -0.414 RESID 11 (K): -0.512 0.125 -0.717 -0.076 1.370 0.823 RESID 12 (N): -0.178 -0.049 0.339 0.184 1.319 0.528 RESID 13 (S): 4.229 -0.321 -1.798 2.950 -0.237 0.613 RESID 14 (N): -0.054 0.094 -2.210 -0.213 -0.887 0.863 RESID 15 (D): -2.763 0.049 -0.443 0.128 0.891 -0.170 RESID 16 (C): 1.147 0.627 -3.757 -6.918 14.422 0.232 RESID 17 (C): -4.268 0.179 -4.263 -6.257 12.795 0.971 RESID 18 (K): -0.966 -0.330 -0.672 2.241 -1.225 0.455 RESID 19 (D): -3.660 -0.076 -1.700 1.496 -1.239 0.131 RESID 20 (L): 3.159 0.254 -2.451 1.771 -1.176 0.850 RESID 21 (V): -2.910 0.031 -2.112 -1.391 1.278 0.757 RESID 22 (C): -5.615 0.282 -1.934 -5.118 14.670 -0.064 RESID 23 (S): -0.196 -0.303 1.024 0.429 -1.395 0.100 RESID 24 (S): 4.723 0.028 -2.587 0.647 -0.644 0.051 RESID 25 (R): -0.649 0.005 -1.657 -1.226 0.887 -0.776 RESID 26 (W): -1.286 -0.007 -2.129 -0.026 -0.434 -0.002 RESID 27 (K): -0.339 -0.016 -0.779 -1.231 -2.352 0.151 RESID 28 (W): -2.885 0.567 0.742 -0.036 0.440 -0.684 RESID 29 (C): -0.491 0.196 -2.027 -3.944 15.053 0.362 RESID 30 (V): -2.089 0.043 -1.644 -0.014 0.525 0.875 RESID 31 (L): -3.631 0.214 -1.543 1.431 1.988 -0.274 RESID 32 (A): -5.821 -0.076 -1.419 0.590 -0.146 0.274 RESID 33 (S): -4.360 -0.174 ----- -0.752 -0.020 -0.454 RESID 34 (P): ----- -0.091 -2.401 -0.577 -0.271 ----- DATA CS_STAT_INFO N RMS: 3.060 ppm Count: 32 Average Difference: 0.832 +/- 2.992 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 34 Average Difference: -0.027 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 2.045 ppm Count: 31 Average Difference: 1.671 +/- 1.198 ppm DATA CS_STAT_INFO CA RMS: 2.422 ppm Count: 33 Average Difference: 0.567 +/- 2.391 ppm DATA CS_STAT_INFO CB RMS: 6.341 ppm Count: 32 Average Difference: -2.529 +/- 5.908 ppm DATA CS_STAT_INFO HN RMS: 0.740 ppm Count: 32 Average Difference: -0.154 +/- 0.735 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 120.594 1.054 RESID 2 (E): HA 4.501 4.501 4.544 -0.043 RESID 2 (E): C 173.747 173.747 175.451 -1.704 RESID 2 (E): CA 56.086 56.086 56.008 0.078 RESID 2 (E): CB 30.592 30.592 30.360 0.231 RESID 2 (E): H 8.802 8.802 8.509 0.293 RESID 3 (C): N 119.267 119.267 115.492 3.775 RESID 3 (C): HA 4.568 4.568 4.756 -0.188 RESID 3 (C): C 171.833 171.833 174.730 -2.897 RESID 3 (C): CA 54.337 54.337 57.438 -3.101 RESID 3 (C): CB 41.809 41.809 29.698 12.111 RESID 3 (C): H 8.252 8.252 8.279 -0.027 RESID 4 (G): N 107.188 107.188 107.629 -0.441 RESID 4 (G): CA 46.766 46.766 45.512 1.254 RESID 4 (G): H 8.642 8.642 8.481 0.161 RESID 5 (K): N 124.281 124.281 116.728 7.553 RESID 5 (K): HA 3.978 3.978 4.094 -0.116 RESID 5 (K): C 172.710 172.710 174.251 -1.541 RESID 5 (K): CA 54.483 54.483 54.842 -0.359 RESID 5 (K): CB 32.688 32.688 34.120 -1.432 RESID 5 (K): H 5.250 5.250 8.014 -2.764 RESID 6 (F): N 119.437 119.437 120.501 -1.064 RESID 6 (F): HA 4.077 4.077 4.324 -0.247 RESID 6 (F): C 174.609 174.609 175.843 -1.234 RESID 6 (F): CA 59.363 59.363 59.466 -0.103 RESID 6 (F): CB 38.968 38.968 39.357 -0.389 RESID 6 (F): H 8.141 8.141 8.200 -0.059 RESID 7 (M): N 118.789 118.789 120.485 -1.696 RESID 7 (M): HA 2.968 2.968 2.830 0.138 RESID 7 (M): C 174.035 174.035 174.153 -0.118 RESID 7 (M): CA 58.125 58.125 56.176 1.949 RESID 7 (M): CB 29.062 29.062 29.915 -0.853 RESID 7 (M): H 9.152 9.152 8.232 0.920 RESID 8 (W): N 122.588 122.588 120.281 2.307 RESID 8 (W): HA 4.626 4.626 4.691 -0.065 RESID 8 (W): C 174.497 174.497 176.163 -1.666 RESID 8 (W): CA 57.397 57.397 54.820 2.577 RESID 8 (W): CB 28.697 28.697 30.163 -1.466 RESID 8 (W): H 8.796 8.796 7.466 1.330 RESID 9 (K): N 121.982 121.982 123.750 -1.768 RESID 9 (K): HA 4.639 4.639 4.601 0.038 RESID 9 (K): C 173.588 173.588 176.522 -2.934 RESID 9 (K): CA 57.251 57.251 58.190 -0.939 RESID 9 (K): CB 32.559 32.559 32.803 -0.244 RESID 9 (K): H 8.289 8.289 8.703 -0.414 RESID 10 (C): N 115.637 115.637 119.167 -3.530 RESID 10 (C): HA 5.000 5.000 4.804 0.196 RESID 10 (C): C 170.732 170.732 173.804 -3.072 RESID 10 (C): CA 53.609 53.609 57.434 -3.825 RESID 10 (C): CB 47.345 47.345 30.235 17.110 RESID 10 (C): H 8.131 8.131 8.411 -0.280 RESID 11 (K): N 119.567 119.567 120.641 -1.074 RESID 11 (K): HA 4.429 4.429 4.369 0.060 RESID 11 (K): C 174.737 174.737 175.951 -1.214 RESID 11 (K): CA 57.470 57.470 57.130 0.340 RESID 11 (K): CB 34.015 34.015 32.873 1.142 RESID 11 (K): H 9.543 9.543 8.740 0.803 RESID 12 (N): N 115.051 115.051 113.893 1.158 RESID 12 (N): HA 4.723 4.723 4.809 -0.086 RESID 12 (N): C 174.896 174.896 175.036 -0.140 RESID 12 (N): CA 52.079 52.079 52.766 -0.687 RESID 12 (N): CB 40.935 40.935 41.027 -0.092 RESID 12 (N): H 8.125 8.125 7.644 0.481 RESID 13 (S): N 117.741 117.741 115.371 2.370 RESID 13 (S): HA 4.116 4.116 4.367 -0.251 RESID 13 (S): C 173.269 173.269 175.258 -1.989 RESID 13 (S): CA 63.151 63.151 59.967 3.184 RESID 13 (S): CB 62.968 62.968 63.471 -0.503 RESID 13 (S): H 9.317 9.317 8.746 0.571 RESID 14 (N): N 119.511 119.511 119.427 0.084 RESID 14 (N): HA 4.648 4.648 4.594 0.054 RESID 14 (N): C 174.242 174.242 176.179 -1.937 RESID 14 (N): CA 55.139 55.139 55.401 -0.262 RESID 14 (N): CB 37.439 37.439 38.498 -1.059 RESID 14 (N): H 8.579 8.579 8.195 0.384 RESID 15 (D): N 116.823 116.823 119.447 -2.624 RESID 15 (D): HA 4.687 4.687 4.628 0.059 RESID 15 (D): C 175.614 175.614 176.053 -0.439 RESID 15 (D): CA 55.721 55.721 55.844 -0.123 RESID 15 (D): CB 42.465 42.465 41.674 0.791 RESID 15 (D): H 7.797 7.797 7.689 0.108 RESID 16 (C): N 118.609 118.609 117.442 1.167 RESID 16 (C): HA 5.083 5.083 4.456 0.627 RESID 16 (C): C 172.327 172.327 176.050 -3.723 RESID 16 (C): CA 53.682 53.682 60.546 -6.864 RESID 16 (C): CB 41.809 41.809 27.366 14.443 RESID 16 (C): H 7.816 7.816 7.582 0.234 RESID 17 (C): N 120.994 120.994 125.233 -4.239 RESID 17 (C): HA 4.511 4.511 4.329 0.182 RESID 17 (C): C 170.811 170.811 175.081 -4.270 RESID 17 (C): CA 54.483 54.483 60.739 -6.256 RESID 17 (C): CB 40.134 40.134 27.299 12.835 RESID 17 (C): H 9.560 9.560 8.607 0.953 RESID 18 (K): N 118.089 118.089 118.444 -0.355 RESID 18 (K): HA 4.052 4.052 4.345 -0.293 RESID 18 (K): C 174.322 174.322 175.090 -0.768 RESID 18 (K): CA 58.562 58.562 56.259 2.303 RESID 18 (K): CB 32.631 32.631 33.721 -1.090 RESID 18 (K): H 8.004 8.004 7.501 0.503 RESID 19 (D): N 116.375 116.375 119.716 -3.341 RESID 19 (D): HA 4.295 4.295 4.289 0.006 RESID 19 (D): C 172.790 172.790 174.559 -1.769 RESID 19 (D): CA 56.741 56.741 55.286 1.455 RESID 19 (D): CB 38.677 38.677 40.885 -2.208 RESID 19 (D): H 8.715 8.715 8.589 0.126 RESID 20 (L): N 120.437 120.437 116.691 3.746 RESID 20 (L): HA 5.229 5.229 4.981 0.248 RESID 20 (L): C 173.971 173.971 176.232 -2.261 RESID 20 (L): CA 54.920 54.920 52.988 1.932 RESID 20 (L): CB 44.577 44.577 45.635 -1.058 RESID 20 (L): H 8.286 8.286 7.468 0.818 RESID 21 (V): N 112.441 112.441 116.333 -3.892 RESID 21 (V): HA 4.579 4.579 4.504 0.075 RESID 21 (V): C 172.790 172.790 175.048 -2.258 RESID 21 (V): CA 58.999 58.999 60.656 -1.657 RESID 21 (V): CB 35.836 35.836 34.602 1.234 RESID 21 (V): H 9.324 9.324 8.543 0.781 RESID 22 (C): N 121.656 121.656 127.422 -5.766 RESID 22 (C): HA 4.806 4.806 4.594 0.212 RESID 22 (C): C 173.348 173.348 175.225 -1.877 RESID 22 (C): CA 54.629 54.629 59.871 -5.242 RESID 22 (C): CB 39.843 39.843 25.274 14.569 RESID 22 (C): H 8.806 8.806 8.771 0.035 RESID 23 (S): N 124.577 124.577 124.058 0.519 RESID 23 (S): HA 4.397 4.397 4.839 -0.442 RESID 23 (S): C 175.215 175.215 174.695 0.520 RESID 23 (S): CA 58.271 58.271 57.441 0.830 RESID 23 (S): CB 63.442 63.442 65.022 -1.580 RESID 23 (S): H 8.391 8.391 8.238 0.153 RESID 24 (S): N 126.697 126.697 121.475 5.222 RESID 24 (S): HA 4.129 4.129 4.075 0.054 RESID 24 (S): C 172.950 172.950 175.654 -2.704 RESID 24 (S): CA 60.747 60.747 60.389 0.358 RESID 24 (S): CB 62.430 62.430 63.333 -0.903 RESID 24 (S): H 9.050 9.050 8.896 0.154 RESID 25 (R): N 120.375 120.375 121.373 -0.998 RESID 25 (R): HA 3.867 3.867 3.841 0.026 RESID 25 (R): C 175.662 175.662 176.276 -0.614 RESID 25 (R): CA 57.542 57.542 57.961 -0.419 RESID 25 (R): CB 30.592 30.592 29.662 0.930 RESID 25 (R): H 7.499 7.499 8.146 -0.647 RESID 26 (W): N 115.667 115.667 117.247 -1.580 RESID 26 (W): HA 4.168 4.168 4.214 -0.046 RESID 26 (W): C 173.077 173.077 175.051 -1.974 RESID 26 (W): CA 56.158 56.158 56.086 0.072 RESID 26 (W): CB 28.553 28.553 29.216 -0.663 RESID 26 (W): H 7.098 7.098 7.176 -0.078 RESID 27 (K): N 112.484 112.484 112.973 -0.489 RESID 27 (K): HA 3.881 3.881 3.937 -0.056 RESID 27 (K): C 173.971 173.971 174.834 -0.863 RESID 27 (K): CA 56.287 56.287 57.422 -1.135 RESID 27 (K): CB 27.169 27.169 29.379 -2.210 RESID 27 (K): H 8.001 8.001 7.897 0.104 RESID 28 (W): N 110.998 110.998 113.828 -2.830 RESID 28 (W): HA 5.581 5.581 5.016 0.565 RESID 28 (W): C 175.710 175.710 174.970 0.740 RESID 28 (W): CA 55.284 55.284 55.338 -0.054 RESID 28 (W): CB 30.519 30.519 30.068 0.451 RESID 28 (W): H 6.947 6.947 7.633 -0.686 RESID 29 (C): N 121.176 121.176 122.032 -0.856 RESID 29 (C): HA 5.254 5.254 5.101 0.153 RESID 29 (C): C 173.157 173.157 174.951 -1.794 RESID 29 (C): CA 56.596 56.596 60.825 -4.229 RESID 29 (C): CB 41.518 41.518 26.478 15.040 RESID 29 (C): H 9.113 9.113 8.788 0.325 RESID 30 (V): N 117.187 117.187 121.067 -3.880 RESID 30 (V): HA 5.139 5.139 5.046 0.093 RESID 30 (V): C 173.269 173.269 174.804 -1.535 RESID 30 (V): CA 59.800 59.800 59.374 0.426 RESID 30 (V): CB 35.909 35.909 34.994 0.915 RESID 30 (V): H 9.923 9.923 9.084 0.839 RESID 31 (L): N 120.354 120.354 124.151 -3.797 RESID 31 (L): HA 4.406 4.406 4.240 0.166 RESID 31 (L): C 176.285 176.285 177.592 -1.307 RESID 31 (L): CA 56.668 56.668 55.018 1.650 RESID 31 (L): CB 41.882 41.882 39.871 2.010 RESID 31 (L): H 8.331 8.331 8.670 -0.339 RESID 32 (A): N 124.391 124.391 129.573 -5.182 RESID 32 (A): HA 4.201 4.201 4.178 0.023 RESID 32 (A): C 175.758 175.758 177.364 -1.606 RESID 32 (A): CA 52.881 52.881 52.252 0.629 RESID 32 (A): CB 19.229 19.229 19.480 -0.251 RESID 32 (A): H 8.366 8.366 8.068 0.298 RESID 33 (S): N 115.562 115.562 115.845 -0.283 RESID 33 (S): HA 4.763 4.763 4.517 0.246 RESID 33 (S): CA 56.062 56.062 57.373 -1.311 RESID 33 (S): CB 63.765 63.765 63.147 0.618 RESID 33 (S): H 8.188 8.188 8.372 -0.184 RESID 34 (P): HA 4.387 4.387 4.520 -0.133 RESID 34 (P): C 173.907 173.907 176.332 -2.425 RESID 34 (P): CA 63.667 63.667 64.357 -0.690 RESID 34 (P): CB 31.736 31.736 32.223 -0.487 N HA C CA CB H RESID 3 (C): 3.775 -0.188 -2.897 -3.101 12.111 -0.027 RESID 4 (G): -0.441 ----- ----- 1.254 ----- 0.161 RESID 5 (K): 7.553 -0.116 -1.541 -0.359 -1.432 -2.764 RESID 6 (F): -1.064 -0.247 -1.234 -0.103 -0.389 -0.059 RESID 7 (M): -1.696 0.138 -0.118 1.949 -0.853 0.920 RESID 8 (W): 2.307 -0.065 -1.666 2.577 -1.466 1.330 RESID 9 (K): -1.768 0.038 -2.934 -0.939 -0.244 -0.414 RESID 10 (C): -3.530 0.196 -3.072 -3.825 17.110 -0.280 RESID 11 (K): -1.074 0.060 -1.214 0.340 1.142 0.803 RESID 12 (N): 1.158 -0.086 -0.140 -0.687 -0.092 0.481 RESID 13 (S): 2.370 -0.251 -1.989 3.184 -0.503 0.571 RESID 14 (N): 0.084 0.054 -1.937 -0.262 -1.059 0.384 RESID 15 (D): -2.624 0.059 -0.439 -0.123 0.791 0.108 RESID 16 (C): 1.167 0.627 -3.723 -6.864 14.443 0.234 RESID 17 (C): -4.239 0.182 -4.270 -6.256 12.835 0.953 RESID 18 (K): -0.355 -0.293 -0.768 2.303 -1.090 0.503 RESID 19 (D): -3.341 0.006 -1.769 1.455 -2.208 0.126 RESID 20 (L): 3.746 0.248 -2.261 1.932 -1.058 0.818 RESID 21 (V): -3.892 0.075 -2.258 -1.657 1.234 0.781 RESID 22 (C): -5.766 0.212 -1.877 -5.242 14.569 0.035 RESID 23 (S): 0.519 -0.442 0.520 0.830 -1.580 0.153 RESID 24 (S): 5.222 0.054 -2.704 0.358 -0.903 0.154 RESID 25 (R): -0.998 0.026 -0.614 -0.419 0.930 -0.647 RESID 26 (W): -1.580 -0.046 -1.974 0.072 -0.663 -0.078 RESID 27 (K): -0.489 -0.056 -0.863 -1.135 -2.210 0.104 RESID 28 (W): -2.830 0.565 0.740 -0.054 0.451 -0.686 RESID 29 (C): -0.856 0.153 -1.794 -4.229 15.040 0.325 RESID 30 (V): -3.880 0.093 -1.535 0.426 0.915 0.839 RESID 31 (L): -3.797 0.166 -1.307 1.650 2.010 -0.339 RESID 32 (A): -5.182 0.023 -1.606 0.629 -0.251 0.298 RESID 33 (S): -0.283 0.246 ----- -1.311 0.618 -0.184 RESID 34 (P): ----- -0.133 -2.425 -0.690 -0.487 ----- DATA CS_STAT_INFO N RMS: 3.072 ppm Count: 32 Average Difference: 0.648 +/- 3.051 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 34 Average Difference: -0.028 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 1.999 ppm Count: 31 Average Difference: 1.657 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 2.470 ppm Count: 33 Average Difference: 0.552 +/- 2.445 ppm DATA CS_STAT_INFO CB RMS: 6.334 ppm Count: 32 Average Difference: -2.436 +/- 5.940 ppm DATA CS_STAT_INFO HN RMS: 0.718 ppm Count: 32 Average Difference: -0.153 +/- 0.713 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 124.149 -2.501 RESID 2 (E): HA 4.501 4.501 4.251 0.250 RESID 2 (E): C 173.747 173.747 176.069 -2.322 RESID 2 (E): CA 56.086 56.086 56.847 -0.761 RESID 2 (E): CB 30.592 30.592 29.992 0.600 RESID 2 (E): H 8.802 8.802 8.352 0.450 RESID 3 (C): N 119.267 119.267 116.706 2.561 RESID 3 (C): HA 4.568 4.568 4.785 -0.217 RESID 3 (C): C 171.833 171.833 174.834 -3.001 RESID 3 (C): CA 54.337 54.337 57.072 -2.735 RESID 3 (C): CB 41.809 41.809 30.104 11.705 RESID 3 (C): H 8.252 8.252 8.004 0.248 RESID 4 (G): N 107.188 107.188 107.674 -0.486 RESID 4 (G): CA 46.766 46.766 45.481 1.285 RESID 4 (G): H 8.642 8.642 8.537 0.105 RESID 5 (K): N 124.281 124.281 117.068 7.213 RESID 5 (K): HA 3.978 3.978 4.080 -0.102 RESID 5 (K): C 172.710 172.710 174.246 -1.536 RESID 5 (K): CA 54.483 54.483 54.874 -0.391 RESID 5 (K): CB 32.688 32.688 33.769 -1.081 RESID 5 (K): H 5.250 5.250 7.929 -2.679 RESID 6 (F): N 119.437 119.437 120.526 -1.089 RESID 6 (F): HA 4.077 4.077 4.326 -0.249 RESID 6 (F): C 174.609 174.609 175.840 -1.231 RESID 6 (F): CA 59.363 59.363 59.472 -0.109 RESID 6 (F): CB 38.968 38.968 39.354 -0.386 RESID 6 (F): H 8.141 8.141 8.200 -0.059 RESID 7 (M): N 118.789 118.789 120.554 -1.765 RESID 7 (M): HA 2.968 2.968 2.840 0.128 RESID 7 (M): C 174.035 174.035 174.120 -0.085 RESID 7 (M): CA 58.125 58.125 56.189 1.936 RESID 7 (M): CB 29.062 29.062 29.963 -0.901 RESID 7 (M): H 9.152 9.152 8.248 0.904 RESID 8 (W): N 122.588 122.588 120.312 2.276 RESID 8 (W): HA 4.626 4.626 4.690 -0.064 RESID 8 (W): C 174.497 174.497 176.136 -1.639 RESID 8 (W): CA 57.397 57.397 54.819 2.578 RESID 8 (W): CB 28.697 28.697 30.158 -1.461 RESID 8 (W): H 8.796 8.796 7.468 1.328 RESID 9 (K): N 121.982 121.982 123.903 -1.921 RESID 9 (K): HA 4.639 4.639 4.588 0.051 RESID 9 (K): C 173.588 173.588 176.595 -3.007 RESID 9 (K): CA 57.251 57.251 58.188 -0.937 RESID 9 (K): CB 32.559 32.559 32.800 -0.241 RESID 9 (K): H 8.289 8.289 8.673 -0.384 RESID 10 (C): N 115.637 115.637 118.892 -3.255 RESID 10 (C): HA 5.000 5.000 4.899 0.101 RESID 10 (C): C 170.732 170.732 173.782 -3.050 RESID 10 (C): CA 53.609 53.609 57.342 -3.733 RESID 10 (C): CB 47.345 47.345 30.098 17.247 RESID 10 (C): H 8.131 8.131 8.530 -0.399 RESID 11 (K): N 119.567 119.567 120.064 -0.497 RESID 11 (K): HA 4.429 4.429 4.312 0.117 RESID 11 (K): C 174.737 174.737 175.445 -0.708 RESID 11 (K): CA 57.470 57.470 57.531 -0.061 RESID 11 (K): CB 34.015 34.015 32.635 1.381 RESID 11 (K): H 9.543 9.543 8.723 0.820 RESID 12 (N): N 115.051 115.051 115.742 -0.691 RESID 12 (N): HA 4.723 4.723 4.715 0.008 RESID 12 (N): C 174.896 174.896 174.986 -0.090 RESID 12 (N): CA 52.079 52.079 51.845 0.234 RESID 12 (N): CB 40.935 40.935 39.622 1.313 RESID 12 (N): H 8.125 8.125 7.592 0.533 RESID 13 (S): N 117.741 117.741 113.467 4.274 RESID 13 (S): HA 4.116 4.116 4.352 -0.236 RESID 13 (S): C 173.269 173.269 174.641 -1.372 RESID 13 (S): CA 63.151 63.151 59.819 3.332 RESID 13 (S): CB 62.968 62.968 63.322 -0.354 RESID 13 (S): H 9.317 9.317 8.674 0.643 RESID 14 (N): N 119.511 119.511 120.005 -0.494 RESID 14 (N): HA 4.648 4.648 4.630 0.018 RESID 14 (N): C 174.242 174.242 176.434 -2.192 RESID 14 (N): CA 55.139 55.139 54.768 0.371 RESID 14 (N): CB 37.439 37.439 38.001 -0.562 RESID 14 (N): H 8.579 8.579 8.306 0.273 RESID 15 (D): N 116.823 116.823 119.479 -2.656 RESID 15 (D): HA 4.687 4.687 4.642 0.045 RESID 15 (D): C 175.614 175.614 176.079 -0.465 RESID 15 (D): CA 55.721 55.721 55.495 0.226 RESID 15 (D): CB 42.465 42.465 41.611 0.854 RESID 15 (D): H 7.797 7.797 7.917 -0.120 RESID 16 (C): N 118.609 118.609 117.554 1.055 RESID 16 (C): HA 5.083 5.083 4.459 0.624 RESID 16 (C): C 172.327 172.327 176.069 -3.742 RESID 16 (C): CA 53.682 53.682 60.600 -6.918 RESID 16 (C): CB 41.809 41.809 27.425 14.383 RESID 16 (C): H 7.816 7.816 7.584 0.232 RESID 17 (C): N 120.994 120.994 125.194 -4.200 RESID 17 (C): HA 4.511 4.511 4.334 0.177 RESID 17 (C): C 170.811 170.811 175.069 -4.258 RESID 17 (C): CA 54.483 54.483 60.748 -6.265 RESID 17 (C): CB 40.134 40.134 27.323 12.811 RESID 17 (C): H 9.560 9.560 8.595 0.965 RESID 18 (K): N 118.089 118.089 118.987 -0.898 RESID 18 (K): HA 4.052 4.052 4.382 -0.330 RESID 18 (K): C 174.322 174.322 175.070 -0.748 RESID 18 (K): CA 58.562 58.562 56.207 2.355 RESID 18 (K): CB 32.631 32.631 33.871 -1.240 RESID 18 (K): H 8.004 8.004 7.602 0.402 RESID 19 (D): N 116.375 116.375 119.873 -3.498 RESID 19 (D): HA 4.295 4.295 4.376 -0.081 RESID 19 (D): C 172.790 172.790 174.523 -1.733 RESID 19 (D): CA 56.741 56.741 55.433 1.308 RESID 19 (D): CB 38.677 38.677 39.955 -1.278 RESID 19 (D): H 8.715 8.715 8.615 0.100 RESID 20 (L): N 120.437 120.437 117.632 2.805 RESID 20 (L): HA 5.229 5.229 5.029 0.200 RESID 20 (L): C 173.971 173.971 176.499 -2.528 RESID 20 (L): CA 54.920 54.920 53.011 1.909 RESID 20 (L): CB 44.577 44.577 45.541 -0.964 RESID 20 (L): H 8.286 8.286 7.501 0.785 RESID 21 (V): N 112.441 112.441 115.099 -2.658 RESID 21 (V): HA 4.579 4.579 4.548 0.031 RESID 21 (V): C 172.790 172.790 174.785 -1.995 RESID 21 (V): CA 58.999 58.999 60.394 -1.395 RESID 21 (V): CB 35.836 35.836 34.481 1.355 RESID 21 (V): H 9.324 9.324 8.586 0.738 RESID 22 (C): N 121.656 121.656 126.670 -5.014 RESID 22 (C): HA 4.806 4.806 4.559 0.247 RESID 22 (C): C 173.348 173.348 175.287 -1.939 RESID 22 (C): CA 54.629 54.629 59.849 -5.220 RESID 22 (C): CB 39.843 39.843 25.405 14.438 RESID 22 (C): H 8.806 8.806 8.832 -0.026 RESID 23 (S): N 124.577 124.577 123.972 0.605 RESID 23 (S): HA 4.397 4.397 4.828 -0.431 RESID 23 (S): C 175.215 175.215 174.327 0.888 RESID 23 (S): CA 58.271 58.271 57.057 1.214 RESID 23 (S): CB 63.442 63.442 65.316 -1.874 RESID 23 (S): H 8.391 8.391 8.243 0.148 RESID 24 (S): N 126.697 126.697 122.528 4.169 RESID 24 (S): HA 4.129 4.129 4.086 0.043 RESID 24 (S): C 172.950 172.950 175.347 -2.397 RESID 24 (S): CA 60.747 60.747 60.431 0.316 RESID 24 (S): CB 62.430 62.430 63.452 -1.022 RESID 24 (S): H 9.050 9.050 8.852 0.198 RESID 25 (R): N 120.375 120.375 120.744 -0.369 RESID 25 (R): HA 3.867 3.867 3.867 0.000 RESID 25 (R): C 175.662 175.662 176.391 -0.729 RESID 25 (R): CA 57.542 57.542 57.708 -0.166 RESID 25 (R): CB 30.592 30.592 29.565 1.027 RESID 25 (R): H 7.499 7.499 8.132 -0.633 RESID 26 (W): N 115.667 115.667 117.609 -1.942 RESID 26 (W): HA 4.168 4.168 4.210 -0.042 RESID 26 (W): C 173.077 173.077 175.096 -2.019 RESID 26 (W): CA 56.158 56.158 56.187 -0.029 RESID 26 (W): CB 28.553 28.553 29.219 -0.666 RESID 26 (W): H 7.098 7.098 7.191 -0.093 RESID 27 (K): N 112.484 112.484 112.931 -0.447 RESID 27 (K): HA 3.881 3.881 3.936 -0.055 RESID 27 (K): C 173.971 173.971 174.832 -0.861 RESID 27 (K): CA 56.287 56.287 57.433 -1.146 RESID 27 (K): CB 27.169 27.169 29.410 -2.241 RESID 27 (K): H 8.001 8.001 7.902 0.099 RESID 28 (W): N 110.998 110.998 113.854 -2.856 RESID 28 (W): HA 5.581 5.581 5.018 0.563 RESID 28 (W): C 175.710 175.710 174.986 0.724 RESID 28 (W): CA 55.284 55.284 55.310 -0.026 RESID 28 (W): CB 30.519 30.519 30.073 0.446 RESID 28 (W): H 6.947 6.947 7.634 -0.687 RESID 29 (C): N 121.176 121.176 122.053 -0.877 RESID 29 (C): HA 5.254 5.254 5.095 0.159 RESID 29 (C): C 173.157 173.157 174.957 -1.800 RESID 29 (C): CA 56.596 56.596 60.854 -4.258 RESID 29 (C): CB 41.518 41.518 26.467 15.051 RESID 29 (C): H 9.113 9.113 8.795 0.318 RESID 30 (V): N 117.187 117.187 121.058 -3.871 RESID 30 (V): HA 5.139 5.139 5.054 0.085 RESID 30 (V): C 173.269 173.269 174.805 -1.536 RESID 30 (V): CA 59.800 59.800 59.379 0.421 RESID 30 (V): CB 35.909 35.909 35.014 0.895 RESID 30 (V): H 9.923 9.923 9.092 0.831 RESID 31 (L): N 120.354 120.354 124.185 -3.831 RESID 31 (L): HA 4.406 4.406 4.185 0.221 RESID 31 (L): C 176.285 176.285 177.423 -1.138 RESID 31 (L): CA 56.668 56.668 54.773 1.895 RESID 31 (L): CB 41.882 41.882 40.018 1.864 RESID 31 (L): H 8.331 8.331 8.626 -0.295 RESID 32 (A): N 124.391 124.391 128.945 -4.554 RESID 32 (A): HA 4.201 4.201 4.260 -0.059 RESID 32 (A): C 175.758 175.758 177.099 -1.341 RESID 32 (A): CA 52.881 52.881 52.662 0.219 RESID 32 (A): CB 19.229 19.229 19.388 -0.159 RESID 32 (A): H 8.366 8.366 7.806 0.560 RESID 33 (S): N 115.562 115.562 120.027 -4.465 RESID 33 (S): HA 4.763 4.763 4.508 0.255 RESID 33 (S): CA 56.062 56.062 57.274 -1.212 RESID 33 (S): CB 63.765 63.765 63.691 0.073 RESID 33 (S): H 8.188 8.188 8.196 -0.008 RESID 34 (P): HA 4.387 4.387 4.483 -0.096 RESID 34 (P): C 173.907 173.907 176.775 -2.868 RESID 34 (P): CA 63.667 63.667 63.839 -0.172 RESID 34 (P): CB 31.736 31.736 31.762 -0.026 N HA C CA CB H RESID 3 (C): 2.561 -0.217 -3.001 -2.735 11.705 0.248 RESID 4 (G): -0.486 ----- ----- 1.285 ----- 0.105 RESID 5 (K): 7.213 -0.102 -1.536 -0.391 -1.081 -2.679 RESID 6 (F): -1.089 -0.249 -1.231 -0.109 -0.386 -0.059 RESID 7 (M): -1.765 0.128 -0.085 1.936 -0.901 0.904 RESID 8 (W): 2.276 -0.064 -1.639 2.578 -1.461 1.328 RESID 9 (K): -1.921 0.051 -3.007 -0.937 -0.241 -0.384 RESID 10 (C): -3.255 0.101 -3.050 -3.733 17.247 -0.399 RESID 11 (K): -0.497 0.117 -0.708 -0.061 1.381 0.820 RESID 12 (N): -0.691 0.008 -0.090 0.234 1.313 0.533 RESID 13 (S): 4.274 -0.236 -1.372 3.332 -0.354 0.643 RESID 14 (N): -0.494 0.018 -2.192 0.371 -0.562 0.273 RESID 15 (D): -2.656 0.045 -0.465 0.226 0.854 -0.120 RESID 16 (C): 1.055 0.624 -3.742 -6.918 14.383 0.232 RESID 17 (C): -4.200 0.177 -4.258 -6.265 12.811 0.965 RESID 18 (K): -0.898 -0.330 -0.748 2.355 -1.240 0.402 RESID 19 (D): -3.498 -0.081 -1.733 1.308 -1.278 0.100 RESID 20 (L): 2.805 0.200 -2.528 1.909 -0.964 0.785 RESID 21 (V): -2.658 0.031 -1.995 -1.395 1.355 0.738 RESID 22 (C): -5.014 0.247 -1.939 -5.220 14.438 -0.026 RESID 23 (S): 0.605 -0.431 0.888 1.214 -1.874 0.148 RESID 24 (S): 4.169 0.043 -2.397 0.316 -1.022 0.198 RESID 25 (R): -0.369 0.000 -0.729 -0.166 1.027 -0.633 RESID 26 (W): -1.942 -0.042 -2.019 -0.029 -0.666 -0.093 RESID 27 (K): -0.447 -0.055 -0.861 -1.146 -2.241 0.099 RESID 28 (W): -2.856 0.563 0.724 -0.026 0.446 -0.687 RESID 29 (C): -0.877 0.159 -1.800 -4.258 15.051 0.318 RESID 30 (V): -3.871 0.085 -1.536 0.421 0.895 0.831 RESID 31 (L): -3.831 0.221 -1.138 1.895 1.864 -0.295 RESID 32 (A): -4.554 -0.059 -1.341 0.219 -0.159 0.560 RESID 33 (S): -4.465 0.255 ----- -1.212 0.073 -0.008 RESID 34 (P): ----- -0.096 -2.868 -0.172 -0.026 ----- DATA CS_STAT_INFO N RMS: 3.001 ppm Count: 32 Average Difference: 0.934 +/- 2.897 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 34 Average Difference: -0.031 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 2.015 ppm Count: 31 Average Difference: 1.636 +/- 1.196 ppm DATA CS_STAT_INFO CA RMS: 2.462 ppm Count: 33 Average Difference: 0.483 +/- 2.451 ppm DATA CS_STAT_INFO CB RMS: 6.303 ppm Count: 32 Average Difference: -2.531 +/- 5.865 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 32 Average Difference: -0.165 +/- 0.704 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 121.709 -0.061 RESID 2 (E): HA 4.501 4.501 4.346 0.155 RESID 2 (E): C 173.747 173.747 175.609 -1.862 RESID 2 (E): CA 56.086 56.086 56.411 -0.325 RESID 2 (E): CB 30.592 30.592 30.091 0.501 RESID 2 (E): H 8.802 8.802 8.563 0.239 RESID 3 (C): N 119.267 119.267 114.406 4.861 RESID 3 (C): HA 4.568 4.568 5.247 -0.679 RESID 3 (C): C 171.833 171.833 174.252 -2.419 RESID 3 (C): CA 54.337 54.337 57.918 -3.581 RESID 3 (C): CB 41.809 41.809 30.920 10.889 RESID 3 (C): H 8.252 8.252 8.465 -0.213 RESID 4 (G): N 107.188 107.188 107.691 -0.503 RESID 4 (G): CA 46.766 46.766 45.521 1.245 RESID 4 (G): H 8.642 8.642 8.453 0.189 RESID 5 (K): N 124.281 124.281 116.628 7.653 RESID 5 (K): HA 3.978 3.978 4.105 -0.127 RESID 5 (K): C 172.710 172.710 174.258 -1.548 RESID 5 (K): CA 54.483 54.483 54.858 -0.374 RESID 5 (K): CB 32.688 32.688 34.269 -1.581 RESID 5 (K): H 5.250 5.250 8.064 -2.814 RESID 6 (F): N 119.437 119.437 120.490 -1.053 RESID 6 (F): HA 4.077 4.077 4.327 -0.250 RESID 6 (F): C 174.609 174.609 175.823 -1.214 RESID 6 (F): CA 59.363 59.363 59.475 -0.112 RESID 6 (F): CB 38.968 38.968 39.354 -0.386 RESID 6 (F): H 8.141 8.141 8.203 -0.062 RESID 7 (M): N 118.789 118.789 119.888 -1.099 RESID 7 (M): HA 2.968 2.968 2.854 0.114 RESID 7 (M): C 174.035 174.035 173.747 0.288 RESID 7 (M): CA 58.125 58.125 56.052 2.073 RESID 7 (M): CB 29.062 29.062 29.539 -0.477 RESID 7 (M): H 9.152 9.152 8.276 0.876 RESID 8 (W): N 122.588 122.588 120.071 2.517 RESID 8 (W): HA 4.626 4.626 4.772 -0.146 RESID 8 (W): C 174.497 174.497 176.139 -1.642 RESID 8 (W): CA 57.397 57.397 54.605 2.792 RESID 8 (W): CB 28.697 28.697 30.050 -1.353 RESID 8 (W): H 8.796 8.796 7.437 1.359 RESID 9 (K): N 121.982 121.982 123.854 -1.872 RESID 9 (K): HA 4.639 4.639 4.590 0.049 RESID 9 (K): C 173.588 173.588 176.604 -3.016 RESID 9 (K): CA 57.251 57.251 58.200 -0.949 RESID 9 (K): CB 32.559 32.559 32.812 -0.253 RESID 9 (K): H 8.289 8.289 8.677 -0.388 RESID 10 (C): N 115.637 115.637 118.947 -3.310 RESID 10 (C): HA 5.000 5.000 4.882 0.118 RESID 10 (C): C 170.732 170.732 174.490 -3.758 RESID 10 (C): CA 53.609 53.609 56.506 -2.897 RESID 10 (C): CB 47.345 47.345 30.017 17.328 RESID 10 (C): H 8.131 8.131 8.583 -0.452 RESID 11 (K): N 119.567 119.567 121.642 -2.075 RESID 11 (K): HA 4.429 4.429 4.318 0.111 RESID 11 (K): C 174.737 174.737 175.711 -0.974 RESID 11 (K): CA 57.470 57.470 57.706 -0.236 RESID 11 (K): CB 34.015 34.015 32.644 1.371 RESID 11 (K): H 9.543 9.543 8.957 0.586 RESID 12 (N): N 115.051 115.051 113.431 1.620 RESID 12 (N): HA 4.723 4.723 4.756 -0.033 RESID 12 (N): C 174.896 174.896 174.899 -0.003 RESID 12 (N): CA 52.079 52.079 52.210 -0.131 RESID 12 (N): CB 40.935 40.935 39.272 1.663 RESID 12 (N): H 8.125 8.125 7.418 0.707 RESID 13 (S): N 117.741 117.741 113.163 4.578 RESID 13 (S): HA 4.116 4.116 4.387 -0.271 RESID 13 (S): C 173.269 173.269 174.689 -1.420 RESID 13 (S): CA 63.151 63.151 60.438 2.713 RESID 13 (S): CB 62.968 62.968 63.066 -0.099 RESID 13 (S): H 9.317 9.317 8.709 0.608 RESID 14 (N): N 119.511 119.511 120.255 -0.744 RESID 14 (N): HA 4.648 4.648 4.601 0.047 RESID 14 (N): C 174.242 174.242 176.269 -2.027 RESID 14 (N): CA 55.139 55.139 55.271 -0.132 RESID 14 (N): CB 37.439 37.439 38.211 -0.771 RESID 14 (N): H 8.579 8.579 8.211 0.368 RESID 15 (D): N 116.823 116.823 119.526 -2.703 RESID 15 (D): HA 4.687 4.687 4.630 0.057 RESID 15 (D): C 175.614 175.614 176.120 -0.506 RESID 15 (D): CA 55.721 55.721 55.902 -0.181 RESID 15 (D): CB 42.465 42.465 41.633 0.832 RESID 15 (D): H 7.797 7.797 7.965 -0.168 RESID 16 (C): N 118.609 118.609 117.146 1.463 RESID 16 (C): HA 5.083 5.083 4.461 0.622 RESID 16 (C): C 172.327 172.327 176.330 -4.003 RESID 16 (C): CA 53.682 53.682 60.436 -6.754 RESID 16 (C): CB 41.809 41.809 27.241 14.568 RESID 16 (C): H 7.816 7.816 7.576 0.240 RESID 17 (C): N 120.994 120.994 125.503 -4.509 RESID 17 (C): HA 4.511 4.511 4.344 0.167 RESID 17 (C): C 170.811 170.811 175.134 -4.323 RESID 17 (C): CA 54.483 54.483 60.744 -6.261 RESID 17 (C): CB 40.134 40.134 27.163 12.971 RESID 17 (C): H 9.560 9.560 8.589 0.971 RESID 18 (K): N 118.089 118.089 118.437 -0.348 RESID 18 (K): HA 4.052 4.052 4.359 -0.307 RESID 18 (K): C 174.322 174.322 175.176 -0.854 RESID 18 (K): CA 58.562 58.562 56.130 2.432 RESID 18 (K): CB 32.631 32.631 33.782 -1.151 RESID 18 (K): H 8.004 8.004 7.574 0.430 RESID 19 (D): N 116.375 116.375 120.118 -3.743 RESID 19 (D): HA 4.295 4.295 4.311 -0.016 RESID 19 (D): C 172.790 172.790 174.404 -1.614 RESID 19 (D): CA 56.741 56.741 55.370 1.371 RESID 19 (D): CB 38.677 38.677 40.985 -2.308 RESID 19 (D): H 8.715 8.715 8.626 0.089 RESID 20 (L): N 120.437 120.437 117.400 3.037 RESID 20 (L): HA 5.229 5.229 4.972 0.257 RESID 20 (L): C 173.971 173.971 176.350 -2.379 RESID 20 (L): CA 54.920 54.920 52.816 2.104 RESID 20 (L): CB 44.577 44.577 45.277 -0.700 RESID 20 (L): H 8.286 8.286 7.564 0.722 RESID 21 (V): N 112.441 112.441 116.638 -4.197 RESID 21 (V): HA 4.579 4.579 4.530 0.049 RESID 21 (V): C 172.790 172.790 174.775 -1.985 RESID 21 (V): CA 58.999 58.999 60.172 -1.173 RESID 21 (V): CB 35.836 35.836 34.092 1.744 RESID 21 (V): H 9.324 9.324 8.642 0.682 RESID 22 (C): N 121.656 121.656 127.222 -5.566 RESID 22 (C): HA 4.806 4.806 4.509 0.297 RESID 22 (C): C 173.348 173.348 175.296 -1.948 RESID 22 (C): CA 54.629 54.629 59.775 -5.146 RESID 22 (C): CB 39.843 39.843 25.226 14.617 RESID 22 (C): H 8.806 8.806 8.800 0.006 RESID 23 (S): N 124.577 124.577 124.445 0.132 RESID 23 (S): HA 4.397 4.397 4.753 -0.356 RESID 23 (S): C 175.215 175.215 174.533 0.682 RESID 23 (S): CA 58.271 58.271 57.933 0.338 RESID 23 (S): CB 63.442 63.442 64.632 -1.190 RESID 23 (S): H 8.391 8.391 8.273 0.118 RESID 24 (S): N 126.697 126.697 122.073 4.624 RESID 24 (S): HA 4.129 4.129 4.167 -0.038 RESID 24 (S): C 172.950 172.950 175.576 -2.626 RESID 24 (S): CA 60.747 60.747 60.501 0.246 RESID 24 (S): CB 62.430 62.430 63.079 -0.649 RESID 24 (S): H 9.050 9.050 8.949 0.101 RESID 25 (R): N 120.375 120.375 120.595 -0.220 RESID 25 (R): HA 3.867 3.867 3.912 -0.045 RESID 25 (R): C 175.662 175.662 176.458 -0.796 RESID 25 (R): CA 57.542 57.542 57.799 -0.257 RESID 25 (R): CB 30.592 30.592 29.718 0.874 RESID 25 (R): H 7.499 7.499 8.017 -0.518 RESID 26 (W): N 115.667 115.667 117.887 -2.220 RESID 26 (W): HA 4.168 4.168 4.205 -0.037 RESID 26 (W): C 173.077 173.077 174.894 -1.817 RESID 26 (W): CA 56.158 56.158 55.993 0.165 RESID 26 (W): CB 28.553 28.553 29.033 -0.480 RESID 26 (W): H 7.098 7.098 7.230 -0.132 RESID 27 (K): N 112.484 112.484 112.962 -0.478 RESID 27 (K): HA 3.881 3.881 3.935 -0.054 RESID 27 (K): C 173.971 173.971 174.827 -0.856 RESID 27 (K): CA 56.287 56.287 57.450 -1.163 RESID 27 (K): CB 27.169 27.169 29.424 -2.255 RESID 27 (K): H 8.001 8.001 7.901 0.100 RESID 28 (W): N 110.998 110.998 113.861 -2.863 RESID 28 (W): HA 5.581 5.581 5.015 0.566 RESID 28 (W): C 175.710 175.710 174.988 0.722 RESID 28 (W): CA 55.284 55.284 55.319 -0.035 RESID 28 (W): CB 30.519 30.519 30.070 0.449 RESID 28 (W): H 6.947 6.947 7.636 -0.689 RESID 29 (C): N 121.176 121.176 121.704 -0.528 RESID 29 (C): HA 5.254 5.254 5.033 0.221 RESID 29 (C): C 173.157 173.157 175.175 -2.018 RESID 29 (C): CA 56.596 56.596 60.579 -3.983 RESID 29 (C): CB 41.518 41.518 26.445 15.073 RESID 29 (C): H 9.113 9.113 8.765 0.348 RESID 30 (V): N 117.187 117.187 119.263 -2.076 RESID 30 (V): HA 5.139 5.139 5.102 0.037 RESID 30 (V): C 173.269 173.269 174.895 -1.626 RESID 30 (V): CA 59.800 59.800 59.830 -0.030 RESID 30 (V): CB 35.909 35.909 35.404 0.505 RESID 30 (V): H 9.923 9.923 9.105 0.818 RESID 31 (L): N 120.354 120.354 123.923 -3.569 RESID 31 (L): HA 4.406 4.406 4.227 0.179 RESID 31 (L): C 176.285 176.285 177.473 -1.188 RESID 31 (L): CA 56.668 56.668 54.885 1.783 RESID 31 (L): CB 41.882 41.882 39.744 2.138 RESID 31 (L): H 8.331 8.331 8.664 -0.333 RESID 32 (A): N 124.391 124.391 129.900 -5.509 RESID 32 (A): HA 4.201 4.201 4.303 -0.102 RESID 32 (A): C 175.758 175.758 176.998 -1.240 RESID 32 (A): CA 52.881 52.881 52.001 0.880 RESID 32 (A): CB 19.229 19.229 19.526 -0.297 RESID 32 (A): H 8.366 8.366 8.018 0.348 RESID 33 (S): N 115.562 115.562 119.280 -3.718 RESID 33 (S): HA 4.763 4.763 4.603 0.160 RESID 33 (S): CA 56.062 56.062 56.844 -0.782 RESID 33 (S): CB 63.765 63.765 63.218 0.547 RESID 33 (S): H 8.188 8.188 8.296 -0.108 RESID 34 (P): HA 4.387 4.387 4.535 -0.148 RESID 34 (P): C 173.907 173.907 177.143 -3.236 RESID 34 (P): CA 63.667 63.667 64.129 -0.462 RESID 34 (P): CB 31.736 31.736 32.050 -0.314 N HA C CA CB H RESID 3 (C): 4.861 -0.679 -2.419 -3.581 10.889 -0.213 RESID 4 (G): -0.503 ----- ----- 1.245 ----- 0.189 RESID 5 (K): 7.653 -0.127 -1.548 -0.374 -1.581 -2.814 RESID 6 (F): -1.053 -0.250 -1.214 -0.112 -0.386 -0.062 RESID 7 (M): -1.099 0.114 0.288 2.073 -0.477 0.876 RESID 8 (W): 2.517 -0.146 -1.642 2.792 -1.353 1.359 RESID 9 (K): -1.872 0.049 -3.016 -0.949 -0.253 -0.388 RESID 10 (C): -3.310 0.118 -3.758 -2.897 17.328 -0.452 RESID 11 (K): -2.075 0.111 -0.974 -0.236 1.371 0.586 RESID 12 (N): 1.620 -0.033 -0.003 -0.131 1.663 0.707 RESID 13 (S): 4.578 -0.271 -1.420 2.713 -0.099 0.608 RESID 14 (N): -0.744 0.047 -2.027 -0.132 -0.771 0.368 RESID 15 (D): -2.703 0.057 -0.506 -0.181 0.832 -0.168 RESID 16 (C): 1.463 0.622 -4.003 -6.754 14.568 0.240 RESID 17 (C): -4.509 0.167 -4.323 -6.261 12.971 0.971 RESID 18 (K): -0.348 -0.307 -0.854 2.432 -1.151 0.430 RESID 19 (D): -3.743 -0.016 -1.614 1.371 -2.308 0.089 RESID 20 (L): 3.037 0.257 -2.379 2.104 -0.700 0.722 RESID 21 (V): -4.197 0.049 -1.985 -1.173 1.744 0.682 RESID 22 (C): -5.566 0.297 -1.948 -5.146 14.617 0.006 RESID 23 (S): 0.132 -0.356 0.682 0.338 -1.190 0.118 RESID 24 (S): 4.624 -0.038 -2.626 0.246 -0.649 0.101 RESID 25 (R): -0.220 -0.045 -0.796 -0.257 0.874 -0.518 RESID 26 (W): -2.220 -0.037 -1.817 0.165 -0.480 -0.132 RESID 27 (K): -0.478 -0.054 -0.856 -1.163 -2.255 0.100 RESID 28 (W): -2.863 0.566 0.722 -0.035 0.449 -0.689 RESID 29 (C): -0.528 0.221 -2.018 -3.983 15.073 0.348 RESID 30 (V): -2.076 0.037 -1.626 -0.030 0.505 0.818 RESID 31 (L): -3.569 0.179 -1.188 1.783 2.138 -0.333 RESID 32 (A): -5.509 -0.102 -1.240 0.880 -0.297 0.348 RESID 33 (S): -3.718 0.160 ----- -0.782 0.547 -0.108 RESID 34 (P): ----- -0.148 -3.236 -0.462 -0.314 ----- DATA CS_STAT_INFO N RMS: 3.221 ppm Count: 32 Average Difference: 0.702 +/- 3.194 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 34 Average Difference: -0.008 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 2.053 ppm Count: 31 Average Difference: 1.652 +/- 1.239 ppm DATA CS_STAT_INFO CA RMS: 2.404 ppm Count: 33 Average Difference: 0.510 +/- 2.385 ppm DATA CS_STAT_INFO CB RMS: 6.312 ppm Count: 32 Average Difference: -2.556 +/- 5.863 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 32 Average Difference: -0.126 +/- 0.716 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 122.126 -0.478 RESID 2 (E): HA 4.501 4.501 4.312 0.189 RESID 2 (E): C 173.747 173.747 175.764 -2.017 RESID 2 (E): CA 56.086 56.086 56.516 -0.430 RESID 2 (E): CB 30.592 30.592 30.175 0.417 RESID 2 (E): H 8.802 8.802 8.229 0.573 RESID 3 (C): N 119.267 119.267 115.267 4.000 RESID 3 (C): HA 4.568 4.568 4.702 -0.134 RESID 3 (C): C 171.833 171.833 174.836 -3.003 RESID 3 (C): CA 54.337 54.337 57.196 -2.859 RESID 3 (C): CB 41.809 41.809 30.341 11.468 RESID 3 (C): H 8.252 8.252 8.127 0.125 RESID 4 (G): N 107.188 107.188 107.650 -0.462 RESID 4 (G): CA 46.766 46.766 45.472 1.294 RESID 4 (G): H 8.642 8.642 8.527 0.115 RESID 5 (K): N 124.281 124.281 117.057 7.224 RESID 5 (K): HA 3.978 3.978 4.075 -0.097 RESID 5 (K): C 172.710 172.710 174.239 -1.529 RESID 5 (K): CA 54.483 54.483 54.867 -0.384 RESID 5 (K): CB 32.688 32.688 33.772 -1.084 RESID 5 (K): H 5.250 5.250 7.926 -2.676 RESID 6 (F): N 119.437 119.437 120.491 -1.054 RESID 6 (F): HA 4.077 4.077 4.315 -0.238 RESID 6 (F): C 174.609 174.609 175.822 -1.213 RESID 6 (F): CA 59.363 59.363 59.453 -0.090 RESID 6 (F): CB 38.968 38.968 39.337 -0.369 RESID 6 (F): H 8.141 8.141 8.196 -0.055 RESID 7 (M): N 118.789 118.789 120.424 -1.635 RESID 7 (M): HA 2.968 2.968 2.824 0.144 RESID 7 (M): C 174.035 174.035 174.158 -0.123 RESID 7 (M): CA 58.125 58.125 56.173 1.952 RESID 7 (M): CB 29.062 29.062 29.869 -0.807 RESID 7 (M): H 9.152 9.152 8.242 0.910 RESID 8 (W): N 122.588 122.588 120.278 2.310 RESID 8 (W): HA 4.626 4.626 4.688 -0.062 RESID 8 (W): C 174.497 174.497 176.170 -1.673 RESID 8 (W): CA 57.397 57.397 54.817 2.580 RESID 8 (W): CB 28.697 28.697 30.154 -1.456 RESID 8 (W): H 8.796 8.796 7.462 1.334 RESID 9 (K): N 121.982 121.982 123.890 -1.908 RESID 9 (K): HA 4.639 4.639 4.588 0.051 RESID 9 (K): C 173.588 173.588 176.602 -3.014 RESID 9 (K): CA 57.251 57.251 58.180 -0.929 RESID 9 (K): CB 32.559 32.559 32.809 -0.249 RESID 9 (K): H 8.289 8.289 8.672 -0.383 RESID 10 (C): N 115.637 115.637 119.560 -3.923 RESID 10 (C): HA 5.000 5.000 4.921 0.079 RESID 10 (C): C 170.732 170.732 174.353 -3.621 RESID 10 (C): CA 53.609 53.609 56.754 -3.145 RESID 10 (C): CB 47.345 47.345 30.592 16.753 RESID 10 (C): H 8.131 8.131 8.526 -0.395 RESID 11 (K): N 119.567 119.567 121.297 -1.730 RESID 11 (K): HA 4.429 4.429 4.227 0.202 RESID 11 (K): C 174.737 174.737 175.510 -0.773 RESID 11 (K): CA 57.470 57.470 57.947 -0.477 RESID 11 (K): CB 34.015 34.015 32.882 1.133 RESID 11 (K): H 9.543 9.543 9.046 0.497 RESID 12 (N): N 115.051 115.051 115.732 -0.681 RESID 12 (N): HA 4.723 4.723 4.719 0.004 RESID 12 (N): C 174.896 174.896 174.907 -0.011 RESID 12 (N): CA 52.079 52.079 51.944 0.135 RESID 12 (N): CB 40.935 40.935 39.416 1.519 RESID 12 (N): H 8.125 8.125 7.577 0.548 RESID 13 (S): N 117.741 117.741 113.612 4.129 RESID 13 (S): HA 4.116 4.116 4.287 -0.171 RESID 13 (S): C 173.269 173.269 175.074 -1.805 RESID 13 (S): CA 63.151 63.151 59.113 4.038 RESID 13 (S): CB 62.968 62.968 63.473 -0.505 RESID 13 (S): H 9.317 9.317 8.584 0.733 RESID 14 (N): N 119.511 119.511 119.706 -0.195 RESID 14 (N): HA 4.648 4.648 4.592 0.056 RESID 14 (N): C 174.242 174.242 176.202 -1.960 RESID 14 (N): CA 55.139 55.139 55.339 -0.200 RESID 14 (N): CB 37.439 37.439 38.431 -0.992 RESID 14 (N): H 8.579 8.579 8.267 0.312 RESID 15 (D): N 116.823 116.823 119.157 -2.334 RESID 15 (D): HA 4.687 4.687 4.627 0.060 RESID 15 (D): C 175.614 175.614 176.084 -0.470 RESID 15 (D): CA 55.721 55.721 55.619 0.102 RESID 15 (D): CB 42.465 42.465 41.573 0.892 RESID 15 (D): H 7.797 7.797 7.887 -0.090 RESID 16 (C): N 118.609 118.609 118.012 0.597 RESID 16 (C): HA 5.083 5.083 4.417 0.666 RESID 16 (C): C 172.327 172.327 175.984 -3.657 RESID 16 (C): CA 53.682 53.682 60.336 -6.654 RESID 16 (C): CB 41.809 41.809 27.391 14.418 RESID 16 (C): H 7.816 7.816 7.619 0.197 RESID 17 (C): N 120.994 120.994 125.240 -4.246 RESID 17 (C): HA 4.511 4.511 4.327 0.184 RESID 17 (C): C 170.811 170.811 175.080 -4.269 RESID 17 (C): CA 54.483 54.483 60.739 -6.256 RESID 17 (C): CB 40.134 40.134 27.310 12.824 RESID 17 (C): H 9.560 9.560 8.597 0.963 RESID 18 (K): N 118.089 118.089 118.495 -0.406 RESID 18 (K): HA 4.052 4.052 4.338 -0.286 RESID 18 (K): C 174.322 174.322 175.099 -0.777 RESID 18 (K): CA 58.562 58.562 56.198 2.364 RESID 18 (K): CB 32.631 32.631 33.687 -1.056 RESID 18 (K): H 8.004 8.004 7.511 0.493 RESID 19 (D): N 116.375 116.375 121.870 -5.495 RESID 19 (D): HA 4.295 4.295 4.377 -0.082 RESID 19 (D): C 172.790 172.790 174.181 -1.391 RESID 19 (D): CA 56.741 56.741 55.267 1.474 RESID 19 (D): CB 38.677 38.677 40.707 -2.030 RESID 19 (D): H 8.715 8.715 8.611 0.104 RESID 20 (L): N 120.437 120.437 117.307 3.130 RESID 20 (L): HA 5.229 5.229 4.943 0.286 RESID 20 (L): C 173.971 173.971 176.193 -2.222 RESID 20 (L): CA 54.920 54.920 52.810 2.110 RESID 20 (L): CB 44.577 44.577 45.550 -0.973 RESID 20 (L): H 8.286 8.286 7.491 0.795 RESID 21 (V): N 112.441 112.441 116.328 -3.887 RESID 21 (V): HA 4.579 4.579 4.496 0.083 RESID 21 (V): C 172.790 172.790 174.779 -1.989 RESID 21 (V): CA 58.999 58.999 60.146 -1.147 RESID 21 (V): CB 35.836 35.836 33.914 1.922 RESID 21 (V): H 9.324 9.324 8.604 0.720 RESID 22 (C): N 121.656 121.656 126.750 -5.094 RESID 22 (C): HA 4.806 4.806 4.517 0.289 RESID 22 (C): C 173.348 173.348 175.359 -2.011 RESID 22 (C): CA 54.629 54.629 59.843 -5.213 RESID 22 (C): CB 39.843 39.843 25.279 14.564 RESID 22 (C): H 8.806 8.806 8.761 0.045 RESID 23 (S): N 124.577 124.577 124.283 0.294 RESID 23 (S): HA 4.397 4.397 4.753 -0.356 RESID 23 (S): C 175.215 175.215 174.017 1.198 RESID 23 (S): CA 58.271 58.271 57.372 0.899 RESID 23 (S): CB 63.442 63.442 65.057 -1.615 RESID 23 (S): H 8.391 8.391 8.285 0.106 RESID 24 (S): N 126.697 126.697 122.519 4.178 RESID 24 (S): HA 4.129 4.129 4.090 0.039 RESID 24 (S): C 172.950 172.950 175.128 -2.178 RESID 24 (S): CA 60.747 60.747 60.097 0.650 RESID 24 (S): CB 62.430 62.430 63.191 -0.761 RESID 24 (S): H 9.050 9.050 8.903 0.147 RESID 25 (R): N 120.375 120.375 119.862 0.513 RESID 25 (R): HA 3.867 3.867 3.909 -0.042 RESID 25 (R): C 175.662 175.662 176.591 -0.929 RESID 25 (R): CA 57.542 57.542 57.807 -0.265 RESID 25 (R): CB 30.592 30.592 29.657 0.935 RESID 25 (R): H 7.499 7.499 8.121 -0.622 RESID 26 (W): N 115.667 115.667 117.479 -1.812 RESID 26 (W): HA 4.168 4.168 4.196 -0.028 RESID 26 (W): C 173.077 173.077 175.136 -2.059 RESID 26 (W): CA 56.158 56.158 56.174 -0.016 RESID 26 (W): CB 28.553 28.553 29.146 -0.593 RESID 26 (W): H 7.098 7.098 7.182 -0.084 RESID 27 (K): N 112.484 112.484 112.959 -0.475 RESID 27 (K): HA 3.881 3.881 3.897 -0.016 RESID 27 (K): C 173.971 173.971 174.775 -0.804 RESID 27 (K): CA 56.287 56.287 57.362 -1.075 RESID 27 (K): CB 27.169 27.169 29.387 -2.218 RESID 27 (K): H 8.001 8.001 7.862 0.139 RESID 28 (W): N 110.998 110.998 113.849 -2.851 RESID 28 (W): HA 5.581 5.581 5.011 0.570 RESID 28 (W): C 175.710 175.710 174.971 0.739 RESID 28 (W): CA 55.284 55.284 55.313 -0.029 RESID 28 (W): CB 30.519 30.519 30.070 0.449 RESID 28 (W): H 6.947 6.947 7.630 -0.683 RESID 29 (C): N 121.176 121.176 121.685 -0.509 RESID 29 (C): HA 5.254 5.254 5.063 0.191 RESID 29 (C): C 173.157 173.157 175.188 -2.031 RESID 29 (C): CA 56.596 56.596 60.535 -3.939 RESID 29 (C): CB 41.518 41.518 26.442 15.076 RESID 29 (C): H 9.113 9.113 8.746 0.367 RESID 30 (V): N 117.187 117.187 119.273 -2.086 RESID 30 (V): HA 5.139 5.139 5.081 0.058 RESID 30 (V): C 173.269 173.269 174.856 -1.587 RESID 30 (V): CA 59.800 59.800 59.788 0.013 RESID 30 (V): CB 35.909 35.909 35.358 0.551 RESID 30 (V): H 9.923 9.923 9.076 0.847 RESID 31 (L): N 120.354 120.354 123.634 -3.280 RESID 31 (L): HA 4.406 4.406 4.230 0.176 RESID 31 (L): C 176.285 176.285 177.360 -1.075 RESID 31 (L): CA 56.668 56.668 55.040 1.628 RESID 31 (L): CB 41.882 41.882 39.937 1.945 RESID 31 (L): H 8.331 8.331 8.747 -0.416 RESID 32 (A): N 124.391 124.391 129.978 -5.587 RESID 32 (A): HA 4.201 4.201 4.123 0.078 RESID 32 (A): C 175.758 175.758 177.168 -1.410 RESID 32 (A): CA 52.881 52.881 52.346 0.535 RESID 32 (A): CB 19.229 19.229 19.182 0.047 RESID 32 (A): H 8.366 8.366 8.187 0.179 RESID 33 (S): N 115.562 115.562 117.116 -1.554 RESID 33 (S): HA 4.763 4.763 4.716 0.047 RESID 33 (S): CA 56.062 56.062 56.727 -0.665 RESID 33 (S): CB 63.765 63.765 63.332 0.433 RESID 33 (S): H 8.188 8.188 8.449 -0.261 RESID 34 (P): HA 4.387 4.387 4.429 -0.042 RESID 34 (P): C 173.907 173.907 176.186 -2.279 RESID 34 (P): CA 63.667 63.667 64.116 -0.449 RESID 34 (P): CB 31.736 31.736 31.967 -0.231 N HA C CA CB H RESID 3 (C): 4.000 -0.134 -3.003 -2.859 11.468 0.125 RESID 4 (G): -0.462 ----- ----- 1.294 ----- 0.115 RESID 5 (K): 7.224 -0.097 -1.529 -0.384 -1.084 -2.676 RESID 6 (F): -1.054 -0.238 -1.213 -0.090 -0.369 -0.055 RESID 7 (M): -1.635 0.144 -0.123 1.952 -0.807 0.910 RESID 8 (W): 2.310 -0.062 -1.673 2.580 -1.456 1.334 RESID 9 (K): -1.908 0.051 -3.014 -0.929 -0.249 -0.383 RESID 10 (C): -3.923 0.079 -3.621 -3.145 16.753 -0.395 RESID 11 (K): -1.730 0.202 -0.773 -0.477 1.133 0.497 RESID 12 (N): -0.681 0.004 -0.011 0.135 1.519 0.548 RESID 13 (S): 4.129 -0.171 -1.805 4.038 -0.505 0.733 RESID 14 (N): -0.195 0.056 -1.960 -0.200 -0.992 0.312 RESID 15 (D): -2.334 0.060 -0.470 0.102 0.892 -0.090 RESID 16 (C): 0.597 0.666 -3.657 -6.654 14.418 0.197 RESID 17 (C): -4.246 0.184 -4.269 -6.256 12.824 0.963 RESID 18 (K): -0.406 -0.286 -0.777 2.364 -1.056 0.493 RESID 19 (D): -5.495 -0.082 -1.391 1.474 -2.030 0.104 RESID 20 (L): 3.130 0.286 -2.222 2.110 -0.973 0.795 RESID 21 (V): -3.887 0.083 -1.989 -1.147 1.922 0.720 RESID 22 (C): -5.094 0.289 -2.011 -5.213 14.564 0.045 RESID 23 (S): 0.294 -0.356 1.198 0.899 -1.615 0.106 RESID 24 (S): 4.178 0.039 -2.178 0.650 -0.761 0.147 RESID 25 (R): 0.513 -0.042 -0.929 -0.265 0.935 -0.622 RESID 26 (W): -1.812 -0.028 -2.059 -0.016 -0.593 -0.084 RESID 27 (K): -0.475 -0.016 -0.804 -1.075 -2.218 0.139 RESID 28 (W): -2.851 0.570 0.739 -0.029 0.449 -0.683 RESID 29 (C): -0.509 0.191 -2.031 -3.939 15.076 0.367 RESID 30 (V): -2.086 0.058 -1.587 0.013 0.551 0.847 RESID 31 (L): -3.280 0.176 -1.075 1.628 1.945 -0.416 RESID 32 (A): -5.587 0.078 -1.410 0.535 0.047 0.179 RESID 33 (S): -1.554 0.047 ----- -0.665 0.433 -0.261 RESID 34 (P): ----- -0.042 -2.279 -0.449 -0.231 ----- DATA CS_STAT_INFO N RMS: 3.066 ppm Count: 32 Average Difference: 0.791 +/- 3.010 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 34 Average Difference: -0.047 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 2.003 ppm Count: 31 Average Difference: 1.611 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 2.423 ppm Count: 33 Average Difference: 0.438 +/- 2.420 ppm DATA CS_STAT_INFO CB RMS: 6.269 ppm Count: 32 Average Difference: -2.513 +/- 5.835 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 32 Average Difference: -0.143 +/- 0.704 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 122.101 -0.453 RESID 2 (E): HA 4.501 4.501 4.335 0.166 RESID 2 (E): C 173.747 173.747 176.028 -2.281 RESID 2 (E): CA 56.086 56.086 56.228 -0.142 RESID 2 (E): CB 30.592 30.592 30.472 0.120 RESID 2 (E): H 8.802 8.802 8.306 0.496 RESID 3 (C): N 119.267 119.267 117.338 1.929 RESID 3 (C): HA 4.568 4.568 4.802 -0.234 RESID 3 (C): C 171.833 171.833 174.796 -2.963 RESID 3 (C): CA 54.337 54.337 57.386 -3.049 RESID 3 (C): CB 41.809 41.809 29.698 12.111 RESID 3 (C): H 8.252 8.252 8.280 -0.028 RESID 4 (G): N 107.188 107.188 107.679 -0.491 RESID 4 (G): CA 46.766 46.766 45.474 1.292 RESID 4 (G): H 8.642 8.642 8.547 0.095 RESID 5 (K): N 124.281 124.281 117.067 7.214 RESID 5 (K): HA 3.978 3.978 4.082 -0.104 RESID 5 (K): C 172.710 172.710 174.247 -1.537 RESID 5 (K): CA 54.483 54.483 54.878 -0.395 RESID 5 (K): CB 32.688 32.688 33.776 -1.088 RESID 5 (K): H 5.250 5.250 7.928 -2.678 RESID 6 (F): N 119.437 119.437 120.493 -1.056 RESID 6 (F): HA 4.077 4.077 4.324 -0.247 RESID 6 (F): C 174.609 174.609 175.818 -1.209 RESID 6 (F): CA 59.363 59.363 59.465 -0.102 RESID 6 (F): CB 38.968 38.968 39.343 -0.375 RESID 6 (F): H 8.141 8.141 8.203 -0.062 RESID 7 (M): N 118.789 118.789 120.453 -1.664 RESID 7 (M): HA 2.968 2.968 2.857 0.111 RESID 7 (M): C 174.035 174.035 174.155 -0.120 RESID 7 (M): CA 58.125 58.125 56.185 1.940 RESID 7 (M): CB 29.062 29.062 29.881 -0.819 RESID 7 (M): H 9.152 9.152 8.282 0.870 RESID 8 (W): N 122.588 122.588 120.290 2.298 RESID 8 (W): HA 4.626 4.626 4.689 -0.063 RESID 8 (W): C 174.497 174.497 176.154 -1.657 RESID 8 (W): CA 57.397 57.397 54.815 2.582 RESID 8 (W): CB 28.697 28.697 30.175 -1.478 RESID 8 (W): H 8.796 8.796 7.469 1.327 RESID 9 (K): N 121.982 121.982 124.004 -2.022 RESID 9 (K): HA 4.639 4.639 4.592 0.047 RESID 9 (K): C 173.588 173.588 176.437 -2.849 RESID 9 (K): CA 57.251 57.251 58.234 -0.983 RESID 9 (K): CB 32.559 32.559 32.704 -0.145 RESID 9 (K): H 8.289 8.289 8.632 -0.343 RESID 10 (C): N 115.637 115.637 118.732 -3.095 RESID 10 (C): HA 5.000 5.000 4.994 0.006 RESID 10 (C): C 170.732 170.732 174.048 -3.316 RESID 10 (C): CA 53.609 53.609 56.968 -3.359 RESID 10 (C): CB 47.345 47.345 30.399 16.946 RESID 10 (C): H 8.131 8.131 8.529 -0.398 RESID 11 (K): N 119.567 119.567 119.536 0.031 RESID 11 (K): HA 4.429 4.429 4.344 0.085 RESID 11 (K): C 174.737 174.737 175.594 -0.857 RESID 11 (K): CA 57.470 57.470 57.338 0.132 RESID 11 (K): CB 34.015 34.015 32.744 1.271 RESID 11 (K): H 9.543 9.543 8.725 0.818 RESID 12 (N): N 115.051 115.051 115.952 -0.901 RESID 12 (N): HA 4.723 4.723 4.843 -0.120 RESID 12 (N): C 174.896 174.896 174.700 0.196 RESID 12 (N): CA 52.079 52.079 52.598 -0.519 RESID 12 (N): CB 40.935 40.935 40.935 -0.000 RESID 12 (N): H 8.125 8.125 7.616 0.509 RESID 13 (S): N 117.741 117.741 115.685 2.056 RESID 13 (S): HA 4.116 4.116 4.410 -0.294 RESID 13 (S): C 173.269 173.269 174.856 -1.587 RESID 13 (S): CA 63.151 63.151 60.035 3.115 RESID 13 (S): CB 62.968 62.968 63.381 -0.413 RESID 13 (S): H 9.317 9.317 8.798 0.519 RESID 14 (N): N 119.511 119.511 119.049 0.462 RESID 14 (N): HA 4.648 4.648 4.627 0.021 RESID 14 (N): C 174.242 174.242 176.228 -1.986 RESID 14 (N): CA 55.139 55.139 54.803 0.336 RESID 14 (N): CB 37.439 37.439 38.056 -0.617 RESID 14 (N): H 8.579 8.579 8.189 0.390 RESID 15 (D): N 116.823 116.823 119.644 -2.821 RESID 15 (D): HA 4.687 4.687 4.647 0.040 RESID 15 (D): C 175.614 175.614 176.124 -0.510 RESID 15 (D): CA 55.721 55.721 55.329 0.392 RESID 15 (D): CB 42.465 42.465 41.612 0.853 RESID 15 (D): H 7.797 7.797 7.752 0.045 RESID 16 (C): N 118.609 118.609 117.538 1.071 RESID 16 (C): HA 5.083 5.083 4.462 0.621 RESID 16 (C): C 172.327 172.327 176.096 -3.769 RESID 16 (C): CA 53.682 53.682 60.517 -6.835 RESID 16 (C): CB 41.809 41.809 27.492 14.317 RESID 16 (C): H 7.816 7.816 7.612 0.204 RESID 17 (C): N 120.994 120.994 124.699 -3.705 RESID 17 (C): HA 4.511 4.511 4.341 0.170 RESID 17 (C): C 170.811 170.811 174.973 -4.162 RESID 17 (C): CA 54.483 54.483 60.616 -6.133 RESID 17 (C): CB 40.134 40.134 27.337 12.797 RESID 17 (C): H 9.560 9.560 8.536 1.024 RESID 18 (K): N 118.089 118.089 118.982 -0.893 RESID 18 (K): HA 4.052 4.052 4.383 -0.331 RESID 18 (K): C 174.322 174.322 175.178 -0.856 RESID 18 (K): CA 58.562 58.562 56.261 2.301 RESID 18 (K): CB 32.631 32.631 33.642 -1.011 RESID 18 (K): H 8.004 8.004 7.633 0.371 RESID 19 (D): N 116.375 116.375 120.376 -4.001 RESID 19 (D): HA 4.295 4.295 4.402 -0.107 RESID 19 (D): C 172.790 172.790 174.287 -1.497 RESID 19 (D): CA 56.741 56.741 55.461 1.280 RESID 19 (D): CB 38.677 38.677 40.591 -1.914 RESID 19 (D): H 8.715 8.715 8.662 0.053 RESID 20 (L): N 120.437 120.437 116.849 3.588 RESID 20 (L): HA 5.229 5.229 4.964 0.265 RESID 20 (L): C 173.971 173.971 176.308 -2.337 RESID 20 (L): CA 54.920 54.920 53.001 1.919 RESID 20 (L): CB 44.577 44.577 45.522 -0.945 RESID 20 (L): H 8.286 8.286 7.508 0.778 RESID 21 (V): N 112.441 112.441 116.560 -4.119 RESID 21 (V): HA 4.579 4.579 4.543 0.036 RESID 21 (V): C 172.790 172.790 175.115 -2.325 RESID 21 (V): CA 58.999 58.999 60.762 -1.763 RESID 21 (V): CB 35.836 35.836 34.801 1.034 RESID 21 (V): H 9.324 9.324 8.543 0.781 RESID 22 (C): N 121.656 121.656 126.948 -5.292 RESID 22 (C): HA 4.806 4.806 4.587 0.219 RESID 22 (C): C 173.348 173.348 175.481 -2.133 RESID 22 (C): CA 54.629 54.629 60.091 -5.462 RESID 22 (C): CB 39.843 39.843 25.314 14.529 RESID 22 (C): H 8.806 8.806 8.829 -0.023 RESID 23 (S): N 124.577 124.577 124.171 0.406 RESID 23 (S): HA 4.397 4.397 4.816 -0.419 RESID 23 (S): C 175.215 175.215 174.165 1.050 RESID 23 (S): CA 58.271 58.271 57.430 0.841 RESID 23 (S): CB 63.442 63.442 65.023 -1.581 RESID 23 (S): H 8.391 8.391 8.277 0.114 RESID 24 (S): N 126.697 126.697 122.455 4.242 RESID 24 (S): HA 4.129 4.129 4.052 0.077 RESID 24 (S): C 172.950 172.950 175.388 -2.438 RESID 24 (S): CA 60.747 60.747 60.914 -0.167 RESID 24 (S): CB 62.430 62.430 63.171 -0.741 RESID 24 (S): H 9.050 9.050 8.880 0.170 RESID 25 (R): N 120.375 120.375 121.356 -0.981 RESID 25 (R): HA 3.867 3.867 3.847 0.020 RESID 25 (R): C 175.662 175.662 176.396 -0.734 RESID 25 (R): CA 57.542 57.542 58.087 -0.545 RESID 25 (R): CB 30.592 30.592 29.735 0.857 RESID 25 (R): H 7.499 7.499 8.229 -0.730 RESID 26 (W): N 115.667 115.667 117.080 -1.413 RESID 26 (W): HA 4.168 4.168 4.205 -0.037 RESID 26 (W): C 173.077 173.077 175.082 -2.005 RESID 26 (W): CA 56.158 56.158 56.067 0.091 RESID 26 (W): CB 28.553 28.553 29.264 -0.711 RESID 26 (W): H 7.098 7.098 7.163 -0.065 RESID 27 (K): N 112.484 112.484 113.031 -0.547 RESID 27 (K): HA 3.881 3.881 3.942 -0.061 RESID 27 (K): C 173.971 173.971 174.835 -0.864 RESID 27 (K): CA 56.287 56.287 57.422 -1.135 RESID 27 (K): CB 27.169 27.169 29.383 -2.214 RESID 27 (K): H 8.001 8.001 7.909 0.092 RESID 28 (W): N 110.998 110.998 113.832 -2.834 RESID 28 (W): HA 5.581 5.581 5.021 0.560 RESID 28 (W): C 175.710 175.710 174.981 0.729 RESID 28 (W): CA 55.284 55.284 55.320 -0.036 RESID 28 (W): CB 30.519 30.519 30.064 0.456 RESID 28 (W): H 6.947 6.947 7.628 -0.681 RESID 29 (C): N 121.176 121.176 121.541 -0.365 RESID 29 (C): HA 5.254 5.254 5.104 0.150 RESID 29 (C): C 173.157 173.157 175.053 -1.896 RESID 29 (C): CA 56.596 56.596 61.122 -4.526 RESID 29 (C): CB 41.518 41.518 26.211 15.307 RESID 29 (C): H 9.113 9.113 8.778 0.335 RESID 30 (V): N 117.187 117.187 120.604 -3.417 RESID 30 (V): HA 5.139 5.139 5.034 0.105 RESID 30 (V): C 173.269 173.269 174.763 -1.494 RESID 30 (V): CA 59.800 59.800 60.018 -0.218 RESID 30 (V): CB 35.909 35.909 35.393 0.516 RESID 30 (V): H 9.923 9.923 9.062 0.861 RESID 31 (L): N 120.354 120.354 124.671 -4.317 RESID 31 (L): HA 4.406 4.406 4.185 0.221 RESID 31 (L): C 176.285 176.285 177.495 -1.210 RESID 31 (L): CA 56.668 56.668 54.761 1.907 RESID 31 (L): CB 41.882 41.882 40.054 1.828 RESID 31 (L): H 8.331 8.331 8.590 -0.259 RESID 32 (A): N 124.391 124.391 129.523 -5.132 RESID 32 (A): HA 4.201 4.201 4.155 0.046 RESID 32 (A): C 175.758 175.758 177.392 -1.634 RESID 32 (A): CA 52.881 52.881 52.431 0.450 RESID 32 (A): CB 19.229 19.229 19.295 -0.066 RESID 32 (A): H 8.366 8.366 8.067 0.299 RESID 33 (S): N 115.562 115.562 118.481 -2.919 RESID 33 (S): HA 4.763 4.763 4.299 0.464 RESID 33 (S): CA 56.062 56.062 55.954 0.108 RESID 33 (S): CB 63.765 63.765 63.551 0.214 RESID 33 (S): H 8.188 8.188 8.010 0.178 RESID 34 (P): HA 4.387 4.387 4.330 0.057 RESID 34 (P): C 173.907 173.907 176.105 -2.198 RESID 34 (P): CA 63.667 63.667 63.666 0.001 RESID 34 (P): CB 31.736 31.736 31.837 -0.102 N HA C CA CB H RESID 3 (C): 1.929 -0.234 -2.963 -3.049 12.111 -0.028 RESID 4 (G): -0.491 ----- ----- 1.292 ----- 0.095 RESID 5 (K): 7.214 -0.104 -1.537 -0.395 -1.088 -2.678 RESID 6 (F): -1.056 -0.247 -1.209 -0.102 -0.375 -0.062 RESID 7 (M): -1.664 0.111 -0.120 1.940 -0.819 0.870 RESID 8 (W): 2.298 -0.063 -1.657 2.582 -1.478 1.327 RESID 9 (K): -2.022 0.047 -2.849 -0.983 -0.145 -0.343 RESID 10 (C): -3.095 0.006 -3.316 -3.359 16.946 -0.398 RESID 11 (K): 0.031 0.085 -0.857 0.132 1.271 0.818 RESID 12 (N): -0.901 -0.120 0.196 -0.519 -0.000 0.509 RESID 13 (S): 2.056 -0.294 -1.587 3.115 -0.413 0.519 RESID 14 (N): 0.462 0.021 -1.986 0.336 -0.617 0.390 RESID 15 (D): -2.821 0.040 -0.510 0.392 0.853 0.045 RESID 16 (C): 1.071 0.621 -3.769 -6.835 14.317 0.204 RESID 17 (C): -3.705 0.170 -4.162 -6.133 12.797 1.024 RESID 18 (K): -0.893 -0.331 -0.856 2.301 -1.011 0.371 RESID 19 (D): -4.001 -0.107 -1.497 1.280 -1.914 0.053 RESID 20 (L): 3.588 0.265 -2.337 1.919 -0.945 0.778 RESID 21 (V): -4.119 0.036 -2.325 -1.763 1.034 0.781 RESID 22 (C): -5.292 0.219 -2.133 -5.462 14.529 -0.023 RESID 23 (S): 0.406 -0.419 1.050 0.841 -1.581 0.114 RESID 24 (S): 4.242 0.077 -2.438 -0.167 -0.741 0.170 RESID 25 (R): -0.981 0.020 -0.734 -0.545 0.857 -0.730 RESID 26 (W): -1.413 -0.037 -2.005 0.091 -0.711 -0.065 RESID 27 (K): -0.547 -0.061 -0.864 -1.135 -2.214 0.092 RESID 28 (W): -2.834 0.560 0.729 -0.036 0.456 -0.681 RESID 29 (C): -0.365 0.150 -1.896 -4.526 15.307 0.335 RESID 30 (V): -3.417 0.105 -1.494 -0.218 0.516 0.861 RESID 31 (L): -4.317 0.221 -1.210 1.907 1.828 -0.259 RESID 32 (A): -5.132 0.046 -1.634 0.450 -0.066 0.299 RESID 33 (S): -2.919 0.464 ----- 0.108 0.214 0.178 RESID 34 (P): ----- 0.057 -2.198 0.001 -0.102 ----- DATA CS_STAT_INFO N RMS: 2.940 ppm Count: 32 Average Difference: 0.911 +/- 2.840 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 34 Average Difference: -0.034 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 2.006 ppm Count: 31 Average Difference: 1.627 +/- 1.193 ppm DATA CS_STAT_INFO CA RMS: 2.454 ppm Count: 33 Average Difference: 0.506 +/- 2.438 ppm DATA CS_STAT_INFO CB RMS: 6.312 ppm Count: 32 Average Difference: -2.467 +/- 5.903 ppm DATA CS_STAT_INFO HN RMS: 0.710 ppm Count: 32 Average Difference: -0.158 +/- 0.703 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 121.648 121.648 122.185 -0.537 RESID 2 (E): HA 4.501 4.501 4.183 0.318 RESID 2 (E): C 173.747 173.747 175.990 -2.243 RESID 2 (E): CA 56.086 56.086 56.937 -0.851 RESID 2 (E): CB 30.592 30.592 30.354 0.238 RESID 2 (E): H 8.802 8.802 8.297 0.505 RESID 3 (C): N 119.267 119.267 116.288 2.979 RESID 3 (C): HA 4.568 4.568 5.222 -0.654 RESID 3 (C): C 171.833 171.833 174.393 -2.560 RESID 3 (C): CA 54.337 54.337 57.297 -2.959 RESID 3 (C): CB 41.809 41.809 30.491 11.318 RESID 3 (C): H 8.252 8.252 8.395 -0.142 RESID 4 (G): N 107.188 107.188 107.667 -0.479 RESID 4 (G): CA 46.766 46.766 45.471 1.295 RESID 4 (G): H 8.642 8.642 8.546 0.096 RESID 5 (K): N 124.281 124.281 117.070 7.211 RESID 5 (K): HA 3.978 3.978 4.080 -0.102 RESID 5 (K): C 172.710 172.710 174.247 -1.537 RESID 5 (K): CA 54.483 54.483 54.880 -0.397 RESID 5 (K): CB 32.688 32.688 33.766 -1.078 RESID 5 (K): H 5.250 5.250 7.928 -2.678 RESID 6 (F): N 119.437 119.437 120.484 -1.047 RESID 6 (F): HA 4.077 4.077 4.325 -0.248 RESID 6 (F): C 174.609 174.609 175.818 -1.209 RESID 6 (F): CA 59.363 59.363 59.462 -0.100 RESID 6 (F): CB 38.968 38.968 39.350 -0.382 RESID 6 (F): H 8.141 8.141 8.203 -0.062 RESID 7 (M): N 118.789 118.789 120.409 -1.620 RESID 7 (M): HA 2.968 2.968 2.845 0.123 RESID 7 (M): C 174.035 174.035 174.166 -0.131 RESID 7 (M): CA 58.125 58.125 56.183 1.942 RESID 7 (M): CB 29.062 29.062 29.874 -0.812 RESID 7 (M): H 9.152 9.152 8.250 0.902 RESID 8 (W): N 122.588 122.588 120.273 2.315 RESID 8 (W): HA 4.626 4.626 4.692 -0.066 RESID 8 (W): C 174.497 174.497 176.180 -1.683 RESID 8 (W): CA 57.397 57.397 54.832 2.565 RESID 8 (W): CB 28.697 28.697 30.173 -1.476 RESID 8 (W): H 8.796 8.796 7.467 1.329 RESID 9 (K): N 121.982 121.982 123.996 -2.014 RESID 9 (K): HA 4.639 4.639 4.602 0.037 RESID 9 (K): C 173.588 173.588 176.700 -3.112 RESID 9 (K): CA 57.251 57.251 58.201 -0.950 RESID 9 (K): CB 32.559 32.559 32.776 -0.218 RESID 9 (K): H 8.289 8.289 8.639 -0.350 RESID 10 (C): N 115.637 115.637 118.646 -3.009 RESID 10 (C): HA 5.000 5.000 4.786 0.214 RESID 10 (C): C 170.732 170.732 173.919 -3.187 RESID 10 (C): CA 53.609 53.609 57.327 -3.718 RESID 10 (C): CB 47.345 47.345 30.397 16.948 RESID 10 (C): H 8.131 8.131 8.474 -0.343 RESID 11 (K): N 119.567 119.567 121.007 -1.440 RESID 11 (K): HA 4.429 4.429 4.396 0.033 RESID 11 (K): C 174.737 174.737 176.215 -1.478 RESID 11 (K): CA 57.470 57.470 57.125 0.345 RESID 11 (K): CB 34.015 34.015 33.147 0.868 RESID 11 (K): H 9.543 9.543 8.911 0.632 RESID 12 (N): N 115.051 115.051 114.546 0.505 RESID 12 (N): HA 4.723 4.723 4.818 -0.095 RESID 12 (N): C 174.896 174.896 174.845 0.051 RESID 12 (N): CA 52.079 52.079 52.932 -0.853 RESID 12 (N): CB 40.935 40.935 41.015 -0.080 RESID 12 (N): H 8.125 8.125 7.500 0.625 RESID 13 (S): N 117.741 117.741 115.382 2.359 RESID 13 (S): HA 4.116 4.116 4.445 -0.329 RESID 13 (S): C 173.269 173.269 175.319 -2.050 RESID 13 (S): CA 63.151 63.151 59.812 3.339 RESID 13 (S): CB 62.968 62.968 63.512 -0.544 RESID 13 (S): H 9.317 9.317 8.803 0.514 RESID 14 (N): N 119.511 119.511 118.553 0.958 RESID 14 (N): HA 4.648 4.648 4.628 0.020 RESID 14 (N): C 174.242 174.242 176.247 -2.005 RESID 14 (N): CA 55.139 55.139 54.686 0.453 RESID 14 (N): CB 37.439 37.439 37.854 -0.415 RESID 14 (N): H 8.579 8.579 8.279 0.300 RESID 15 (D): N 116.823 116.823 119.316 -2.493 RESID 15 (D): HA 4.687 4.687 4.649 0.038 RESID 15 (D): C 175.614 175.614 175.989 -0.375 RESID 15 (D): CA 55.721 55.721 55.600 0.121 RESID 15 (D): CB 42.465 42.465 41.669 0.796 RESID 15 (D): H 7.797 7.797 7.778 0.019 RESID 16 (C): N 118.609 118.609 117.883 0.726 RESID 16 (C): HA 5.083 5.083 4.434 0.649 RESID 16 (C): C 172.327 172.327 175.977 -3.650 RESID 16 (C): CA 53.682 53.682 60.313 -6.631 RESID 16 (C): CB 41.809 41.809 27.524 14.285 RESID 16 (C): H 7.816 7.816 7.576 0.240 RESID 17 (C): N 120.994 120.994 125.283 -4.289 RESID 17 (C): HA 4.511 4.511 4.337 0.174 RESID 17 (C): C 170.811 170.811 175.066 -4.255 RESID 17 (C): CA 54.483 54.483 60.738 -6.255 RESID 17 (C): CB 40.134 40.134 27.332 12.802 RESID 17 (C): H 9.560 9.560 8.602 0.958 RESID 18 (K): N 118.089 118.089 118.636 -0.547 RESID 18 (K): HA 4.052 4.052 4.353 -0.301 RESID 18 (K): C 174.322 174.322 175.112 -0.790 RESID 18 (K): CA 58.562 58.562 56.167 2.395 RESID 18 (K): CB 32.631 32.631 33.709 -1.077 RESID 18 (K): H 8.004 8.004 7.548 0.456 RESID 19 (D): N 116.375 116.375 120.597 -4.222 RESID 19 (D): HA 4.295 4.295 4.307 -0.012 RESID 19 (D): C 172.790 172.790 174.390 -1.600 RESID 19 (D): CA 56.741 56.741 55.180 1.561 RESID 19 (D): CB 38.677 38.677 40.818 -2.141 RESID 19 (D): H 8.715 8.715 8.633 0.082 RESID 20 (L): N 120.437 120.437 117.204 3.233 RESID 20 (L): HA 5.229 5.229 4.959 0.270 RESID 20 (L): C 173.971 173.971 176.323 -2.352 RESID 20 (L): CA 54.920 54.920 52.859 2.061 RESID 20 (L): CB 44.577 44.577 45.264 -0.687 RESID 20 (L): H 8.286 8.286 7.446 0.840 RESID 21 (V): N 112.441 112.441 115.520 -3.079 RESID 21 (V): HA 4.579 4.579 4.555 0.024 RESID 21 (V): C 172.790 172.790 174.856 -2.066 RESID 21 (V): CA 58.999 58.999 60.322 -1.323 RESID 21 (V): CB 35.836 35.836 34.521 1.315 RESID 21 (V): H 9.324 9.324 8.579 0.745 RESID 22 (C): N 121.656 121.656 127.276 -5.620 RESID 22 (C): HA 4.806 4.806 4.511 0.295 RESID 22 (C): C 173.348 173.348 175.268 -1.920 RESID 22 (C): CA 54.629 54.629 59.768 -5.139 RESID 22 (C): CB 39.843 39.843 25.171 14.672 RESID 22 (C): H 8.806 8.806 8.876 -0.070 RESID 23 (S): N 124.577 124.577 124.229 0.348 RESID 23 (S): HA 4.397 4.397 4.810 -0.413 RESID 23 (S): C 175.215 175.215 174.615 0.600 RESID 23 (S): CA 58.271 58.271 57.616 0.655 RESID 23 (S): CB 63.442 63.442 65.105 -1.663 RESID 23 (S): H 8.391 8.391 8.220 0.171 RESID 24 (S): N 126.697 126.697 122.294 4.403 RESID 24 (S): HA 4.129 4.129 4.213 -0.084 RESID 24 (S): C 172.950 172.950 175.399 -2.449 RESID 24 (S): CA 60.747 60.747 60.434 0.313 RESID 24 (S): CB 62.430 62.430 63.221 -0.791 RESID 24 (S): H 9.050 9.050 8.942 0.108 RESID 25 (R): N 120.375 120.375 120.905 -0.530 RESID 25 (R): HA 3.867 3.867 3.882 -0.015 RESID 25 (R): C 175.662 175.662 176.372 -0.710 RESID 25 (R): CA 57.542 57.542 57.597 -0.056 RESID 25 (R): CB 30.592 30.592 29.714 0.878 RESID 25 (R): H 7.499 7.499 7.994 -0.495 RESID 26 (W): N 115.667 115.667 115.981 -0.314 RESID 26 (W): HA 4.168 4.168 4.160 0.008 RESID 26 (W): C 173.077 173.077 174.736 -1.659 RESID 26 (W): CA 56.158 56.158 56.095 0.063 RESID 26 (W): CB 28.553 28.553 29.448 -0.895 RESID 26 (W): H 7.098 7.098 7.054 0.044 RESID 27 (K): N 112.484 112.484 112.557 -0.073 RESID 27 (K): HA 3.881 3.881 3.987 -0.106 RESID 27 (K): C 173.971 173.971 174.826 -0.855 RESID 27 (K): CA 56.287 56.287 56.991 -0.704 RESID 27 (K): CB 27.169 27.169 29.851 -2.682 RESID 27 (K): H 8.001 8.001 7.691 0.310 RESID 28 (W): N 110.998 110.998 113.844 -2.846 RESID 28 (W): HA 5.581 5.581 5.018 0.563 RESID 28 (W): C 175.710 175.710 174.989 0.721 RESID 28 (W): CA 55.284 55.284 55.302 -0.018 RESID 28 (W): CB 30.519 30.519 30.060 0.459 RESID 28 (W): H 6.947 6.947 7.626 -0.679 RESID 29 (C): N 121.176 121.176 121.736 -0.560 RESID 29 (C): HA 5.254 5.254 5.022 0.232 RESID 29 (C): C 173.157 173.157 175.171 -2.014 RESID 29 (C): CA 56.596 56.596 60.590 -3.994 RESID 29 (C): CB 41.518 41.518 26.437 15.081 RESID 29 (C): H 9.113 9.113 8.769 0.344 RESID 30 (V): N 117.187 117.187 119.272 -2.085 RESID 30 (V): HA 5.139 5.139 5.104 0.035 RESID 30 (V): C 173.269 173.269 174.898 -1.629 RESID 30 (V): CA 59.800 59.800 59.865 -0.065 RESID 30 (V): CB 35.909 35.909 35.411 0.498 RESID 30 (V): H 9.923 9.923 9.114 0.809 RESID 31 (L): N 120.354 120.354 123.922 -3.568 RESID 31 (L): HA 4.406 4.406 4.216 0.190 RESID 31 (L): C 176.285 176.285 177.462 -1.177 RESID 31 (L): CA 56.668 56.668 54.990 1.677 RESID 31 (L): CB 41.882 41.882 39.711 2.171 RESID 31 (L): H 8.331 8.331 8.666 -0.335 RESID 32 (A): N 124.391 124.391 129.582 -5.191 RESID 32 (A): HA 4.201 4.201 4.272 -0.071 RESID 32 (A): C 175.758 175.758 176.953 -1.195 RESID 32 (A): CA 52.881 52.881 52.050 0.831 RESID 32 (A): CB 19.229 19.229 19.504 -0.275 RESID 32 (A): H 8.366 8.366 8.084 0.282 RESID 33 (S): N 115.562 115.562 117.227 -1.665 RESID 33 (S): HA 4.763 4.763 4.527 0.236 RESID 33 (S): CA 56.062 56.062 56.998 -0.937 RESID 33 (S): CB 63.765 63.765 63.885 -0.120 RESID 33 (S): H 8.188 8.188 8.299 -0.111 RESID 34 (P): HA 4.387 4.387 4.403 -0.016 RESID 34 (P): C 173.907 173.907 176.282 -2.375 RESID 34 (P): CA 63.667 63.667 63.756 -0.089 RESID 34 (P): CB 31.736 31.736 31.825 -0.089 N HA C CA CB H RESID 3 (C): 2.979 -0.654 -2.560 -2.959 11.318 -0.142 RESID 4 (G): -0.479 ----- ----- 1.295 ----- 0.096 RESID 5 (K): 7.211 -0.102 -1.537 -0.397 -1.078 -2.678 RESID 6 (F): -1.047 -0.248 -1.209 -0.100 -0.382 -0.062 RESID 7 (M): -1.620 0.123 -0.131 1.942 -0.812 0.902 RESID 8 (W): 2.315 -0.066 -1.683 2.565 -1.476 1.329 RESID 9 (K): -2.014 0.037 -3.112 -0.950 -0.218 -0.350 RESID 10 (C): -3.009 0.214 -3.187 -3.718 16.948 -0.343 RESID 11 (K): -1.440 0.033 -1.478 0.345 0.868 0.632 RESID 12 (N): 0.505 -0.095 0.051 -0.853 -0.080 0.625 RESID 13 (S): 2.359 -0.329 -2.050 3.339 -0.544 0.514 RESID 14 (N): 0.958 0.020 -2.005 0.453 -0.415 0.300 RESID 15 (D): -2.493 0.038 -0.375 0.121 0.796 0.019 RESID 16 (C): 0.726 0.649 -3.650 -6.631 14.285 0.240 RESID 17 (C): -4.289 0.174 -4.255 -6.255 12.802 0.958 RESID 18 (K): -0.547 -0.301 -0.790 2.395 -1.077 0.456 RESID 19 (D): -4.222 -0.012 -1.600 1.561 -2.141 0.082 RESID 20 (L): 3.233 0.270 -2.352 2.061 -0.687 0.840 RESID 21 (V): -3.079 0.024 -2.066 -1.323 1.315 0.745 RESID 22 (C): -5.620 0.295 -1.920 -5.139 14.672 -0.070 RESID 23 (S): 0.348 -0.413 0.600 0.655 -1.663 0.171 RESID 24 (S): 4.403 -0.084 -2.449 0.313 -0.791 0.108 RESID 25 (R): -0.530 -0.015 -0.710 -0.056 0.878 -0.495 RESID 26 (W): -0.314 0.008 -1.659 0.063 -0.895 0.044 RESID 27 (K): -0.073 -0.106 -0.855 -0.704 -2.682 0.310 RESID 28 (W): -2.846 0.563 0.721 -0.018 0.459 -0.679 RESID 29 (C): -0.560 0.232 -2.014 -3.994 15.081 0.344 RESID 30 (V): -2.085 0.035 -1.629 -0.065 0.498 0.809 RESID 31 (L): -3.568 0.190 -1.177 1.677 2.171 -0.335 RESID 32 (A): -5.191 -0.071 -1.195 0.831 -0.275 0.282 RESID 33 (S): -1.665 0.236 ----- -0.937 -0.120 -0.111 RESID 34 (P): ----- -0.016 -2.375 -0.089 -0.089 ----- DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 32 Average Difference: 0.693 +/- 2.822 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 34 Average Difference: -0.019 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 1.990 ppm Count: 31 Average Difference: 1.642 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 2.423 ppm Count: 33 Average Difference: 0.467 +/- 2.414 ppm DATA CS_STAT_INFO CB RMS: 6.269 ppm Count: 32 Average Difference: -2.403 +/- 5.882 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 32 Average Difference: -0.158 +/- 0.693 ppm