For BMRB entry 25302: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 111.265 -2.094 RESID 2 (G): C 173.848 173.848 174.368 -0.520 RESID 2 (G): CA 45.179 45.179 45.789 -0.610 RESID 2 (G): H 8.599 8.599 8.663 -0.064 RESID 3 (E): N 120.814 120.814 118.494 2.320 RESID 3 (E): HA 4.115 4.115 4.812 -0.697 RESID 3 (E): C 175.221 175.221 175.095 0.126 RESID 3 (E): CA 57.148 57.148 55.091 2.057 RESID 3 (E): CB 29.301 29.301 32.432 -3.131 RESID 3 (E): H 8.477 8.477 7.892 0.585 RESID 4 (C): N 115.823 115.823 115.792 0.031 RESID 4 (C): HA 4.906 4.906 5.146 -0.240 RESID 4 (C): C 174.789 174.789 174.707 0.082 RESID 4 (C): CA 54.123 54.123 57.742 -3.619 RESID 4 (C): CB 46.590 46.590 29.656 16.934 RESID 4 (C): H 8.050 8.050 8.523 -0.473 RESID 5 (G): N 105.602 105.602 112.610 -7.008 RESID 5 (G): C 173.331 173.331 173.317 0.014 RESID 5 (G): CA 47.689 47.689 45.403 2.286 RESID 5 (G): H 8.272 8.272 8.614 -0.342 RESID 6 (D): N 119.525 119.525 119.218 0.307 RESID 6 (D): HA 5.176 5.176 4.929 0.247 RESID 6 (D): C 174.303 174.303 175.325 -1.022 RESID 6 (D): CA 51.824 51.824 53.135 -1.310 RESID 6 (D): CB 41.453 41.453 42.931 -1.478 RESID 6 (D): H 7.399 7.399 7.985 -0.586 RESID 7 (K): HA 2.390 2.390 3.437 -1.047 RESID 7 (K): C 176.491 176.491 176.027 0.464 RESID 7 (K): CA 57.908 57.908 57.184 0.724 RESID 7 (K): CB 31.315 31.315 30.974 0.341 RESID 8 (D): N 118.123 118.123 119.294 -1.171 RESID 8 (D): HA 3.973 3.973 4.102 -0.129 RESID 8 (D): C 174.603 174.603 175.039 -0.436 RESID 8 (D): CA 56.600 56.600 55.611 0.989 RESID 8 (D): CB 39.126 39.126 39.791 -0.665 RESID 8 (D): H 8.763 8.763 8.245 0.518 RESID 9 (E): N 119.080 119.080 119.593 -0.513 RESID 9 (E): HA 4.467 4.467 4.774 -0.307 RESID 9 (E): C 172.723 172.723 174.248 -1.525 RESID 9 (E): CA 53.456 53.456 53.269 0.187 RESID 9 (E): CB 27.509 27.509 31.463 -3.954 RESID 9 (E): H 7.842 7.842 7.707 0.135 RESID 10 (P): HA 4.888 4.888 4.671 0.217 RESID 10 (P): C 175.963 175.963 176.374 -0.411 RESID 10 (P): CA 62.124 62.124 62.832 -0.708 RESID 10 (P): CB 32.371 32.371 32.023 0.348 RESID 11 (C): N 117.256 117.256 118.267 -1.011 RESID 11 (C): HA 4.394 4.394 5.003 -0.609 RESID 11 (C): C 175.560 175.560 176.162 -0.602 RESID 11 (C): CA 55.442 55.442 56.432 -0.990 RESID 11 (C): CB 40.671 40.671 27.613 13.058 RESID 11 (C): H 7.440 7.440 8.077 -0.637 RESID 12 (C): N 122.475 122.475 122.235 0.240 RESID 12 (C): HA 4.628 4.628 4.876 -0.248 RESID 12 (C): C 174.330 174.330 175.875 -1.545 RESID 12 (C): CA 53.235 53.235 56.504 -3.269 RESID 12 (C): CB 40.251 40.251 26.421 13.830 RESID 12 (C): H 9.249 9.249 8.719 0.530 RESID 13 (G): N 110.237 110.237 113.412 -3.175 RESID 13 (G): C 173.730 173.730 173.929 -0.199 RESID 13 (G): CA 44.775 44.775 44.925 -0.150 RESID 13 (G): H 8.676 8.676 8.495 0.181 RESID 14 (R): N 123.065 123.065 125.325 -2.260 RESID 14 (R): HA 4.669 4.669 4.602 0.067 RESID 14 (R): C 176.773 176.773 176.746 0.027 RESID 14 (R): CA 53.641 53.641 54.133 -0.492 RESID 14 (R): CB 31.731 31.731 29.772 1.959 RESID 14 (R): H 8.255 8.255 7.860 0.395 RESID 15 (P): HA 4.223 4.223 4.209 0.014 RESID 15 (P): C 176.628 176.628 177.013 -0.385 RESID 15 (P): CA 65.242 65.242 65.153 0.089 RESID 15 (P): CB 31.726 31.726 31.571 0.155 RESID 16 (D): N 113.958 113.958 114.545 -0.587 RESID 16 (D): HA 4.374 4.374 4.514 -0.140 RESID 16 (D): C 176.667 176.667 177.249 -0.582 RESID 16 (D): CA 53.356 53.356 53.790 -0.434 RESID 16 (D): CB 39.558 39.558 40.288 -0.730 RESID 16 (D): H 7.732 7.732 8.185 -0.453 RESID 17 (G): N 108.298 108.298 107.130 1.168 RESID 17 (G): C 174.120 174.120 174.331 -0.211 RESID 17 (G): CA 44.601 44.601 44.746 -0.145 RESID 17 (G): H 8.123 8.123 7.829 0.294 RESID 18 (A): N 123.792 123.792 125.517 -1.725 RESID 18 (A): HA 4.150 4.150 4.336 -0.186 RESID 18 (A): C 176.098 176.098 177.223 -1.125 RESID 18 (A): CA 52.340 52.340 52.152 0.188 RESID 18 (A): CB 19.226 19.226 19.518 -0.292 RESID 18 (A): H 7.572 7.572 7.714 -0.142 RESID 19 (K): N 119.628 119.628 124.351 -4.723 RESID 19 (K): HA 5.051 5.051 4.195 0.856 RESID 19 (K): C 176.655 176.655 175.789 0.866 RESID 19 (K): CA 54.505 54.505 55.831 -1.327 RESID 19 (K): CB 35.815 35.815 32.777 3.038 RESID 19 (K): H 7.970 7.970 8.445 -0.475 RESID 20 (V): N 116.531 116.531 125.479 -8.948 RESID 20 (V): HA 4.617 4.617 4.043 0.574 RESID 20 (V): C 174.216 174.216 175.074 -0.858 RESID 20 (V): CA 60.059 60.059 62.569 -2.510 RESID 20 (V): CB 36.562 36.562 31.147 5.415 RESID 20 (V): H 8.757 8.757 8.049 0.708 RESID 21 (C): N 119.357 119.357 125.901 -6.544 RESID 21 (C): HA 4.852 4.852 4.836 0.016 RESID 21 (C): C 172.912 172.912 174.021 -1.109 RESID 21 (C): CA 55.011 55.011 57.881 -2.870 RESID 21 (C): CB 46.324 46.324 31.213 15.111 RESID 21 (C): H 8.386 8.386 8.583 -0.197 RESID 22 (N): N 121.561 121.561 121.283 0.278 RESID 22 (N): HA 4.513 4.513 4.778 -0.265 RESID 22 (N): C 174.084 174.084 174.563 -0.479 RESID 22 (N): CA 52.542 52.542 53.008 -0.466 RESID 22 (N): CB 37.943 37.943 39.570 -1.627 RESID 22 (N): H 9.693 9.693 8.877 0.816 RESID 23 (D): N 121.712 121.712 119.571 2.141 RESID 23 (D): HA 4.309 4.309 4.633 -0.324 RESID 23 (D): C 174.448 174.448 175.550 -1.102 RESID 23 (D): CA 53.330 53.330 52.492 0.838 RESID 23 (D): CB 40.200 40.200 40.677 -0.477 RESID 23 (D): H 8.321 8.321 8.512 -0.191 RESID 24 (P): HA 4.365 4.365 4.511 -0.146 RESID 24 (P): C 174.513 174.513 175.760 -1.247 RESID 24 (P): CA 63.625 63.625 62.235 1.390 RESID 24 (P): CB 32.867 32.867 31.955 0.912 RESID 25 (W): N 125.765 125.765 120.342 5.423 RESID 25 (W): HA 4.710 4.710 4.600 0.110 RESID 25 (W): C 174.307 174.307 176.519 -2.212 RESID 25 (W): CA 56.733 56.733 56.998 -0.265 RESID 25 (W): CB 30.051 30.051 29.704 0.347 RESID 25 (W): H 8.334 8.334 7.253 1.081 RESID 26 (V): N 114.147 114.147 123.275 -9.128 RESID 26 (V): HA 4.371 4.371 4.441 -0.070 RESID 26 (V): C 174.295 174.295 175.240 -0.945 RESID 26 (V): CA 59.163 59.163 60.735 -1.572 RESID 26 (V): CB 35.278 35.278 35.277 0.001 RESID 26 (V): H 8.952 8.952 9.036 -0.084 RESID 27 (C): N 122.366 122.366 128.669 -6.303 RESID 27 (C): HA 4.365 4.365 4.770 -0.405 RESID 27 (C): C 174.268 174.268 175.319 -1.051 RESID 27 (C): CA 56.656 56.656 58.183 -1.527 RESID 27 (C): CB 39.867 39.867 26.325 13.542 RESID 27 (C): H 8.747 8.747 8.946 -0.199 RESID 28 (I): N 133.803 133.803 129.522 4.281 RESID 28 (I): HA 4.132 4.132 4.195 -0.063 RESID 28 (I): C 177.492 177.492 177.098 0.394 RESID 28 (I): CA 58.495 58.495 60.534 -2.039 RESID 28 (I): CB 34.518 34.518 38.145 -3.627 RESID 28 (I): H 8.763 8.763 8.012 0.751 RESID 29 (L): N 128.360 128.360 127.790 0.570 RESID 29 (L): HA 3.867 3.867 4.143 -0.276 RESID 29 (L): C 179.282 179.282 178.370 0.912 RESID 29 (L): CA 58.044 58.044 57.970 0.074 RESID 29 (L): CB 41.222 41.222 40.702 0.520 RESID 29 (L): H 8.452 8.452 8.723 -0.271 RESID 30 (T): N 108.140 108.140 114.794 -6.654 RESID 30 (T): HA 3.929 3.929 4.139 -0.210 RESID 30 (T): C 175.393 175.393 175.964 -0.571 RESID 30 (T): CA 64.119 64.119 64.741 -0.622 RESID 30 (T): CB 67.994 67.994 68.692 -0.698 RESID 30 (T): H 7.589 7.589 8.236 -0.647 RESID 31 (S): N 112.240 112.240 117.014 -4.774 RESID 31 (S): HA 4.446 4.446 4.351 0.095 RESID 31 (S): C 174.912 174.912 174.762 0.150 RESID 31 (S): CA 56.859 56.859 58.766 -1.907 RESID 31 (S): CB 64.760 64.760 63.151 1.609 RESID 31 (S): H 7.002 7.002 7.901 -0.899 RESID 32 (S): N 118.529 118.529 113.514 5.015 RESID 32 (S): HA 3.604 3.604 4.081 -0.477 RESID 32 (S): C 174.998 174.998 173.254 1.744 RESID 32 (S): CA 59.523 59.523 59.777 -0.254 RESID 32 (S): CB 62.111 62.111 61.152 0.959 RESID 32 (S): H 8.558 8.558 8.280 0.278 RESID 33 (R): N 117.830 117.830 115.699 2.131 RESID 33 (R): HA 4.824 4.824 4.889 -0.065 RESID 33 (R): C 175.115 175.115 176.496 -1.381 RESID 33 (R): CA 53.420 53.420 53.668 -0.248 RESID 33 (R): CB 34.536 34.536 32.950 1.586 RESID 33 (R): H 7.215 7.215 7.379 -0.164 RESID 34 (C): N 120.813 120.813 123.906 -3.093 RESID 34 (C): HA 5.060 5.060 4.657 0.403 RESID 34 (C): C 175.041 175.041 174.494 0.547 RESID 34 (C): CA 53.695 53.695 59.899 -6.204 RESID 34 (C): CB 41.109 41.109 24.498 16.611 RESID 34 (C): H 8.284 8.284 8.721 -0.437 RESID 35 (E): N 123.396 123.396 125.198 -1.802 RESID 35 (E): HA 4.755 4.755 4.447 0.308 RESID 35 (E): C 175.069 175.069 174.651 0.418 RESID 35 (E): CA 54.341 54.341 53.825 0.516 RESID 35 (E): CB 33.163 33.163 32.044 1.119 RESID 35 (E): H 9.226 9.226 8.589 0.637 RESID 36 (N): N 118.081 118.081 116.898 1.183 RESID 36 (N): HA 5.089 5.089 5.123 -0.034 RESID 36 (N): C 172.567 172.567 174.247 -1.680 RESID 36 (N): CA 52.454 52.454 51.874 0.580 RESID 36 (N): CB 38.398 38.398 37.873 0.525 RESID 36 (N): H 8.540 8.540 8.695 -0.155 N HA C CA CB H RESID 3 (E): 2.320 -0.697 0.126 2.057 -3.131 0.585 RESID 4 (C): 0.031 -0.240 0.082 -3.619 16.934 -0.473 RESID 5 (G): -7.008 ----- 0.014 2.286 ----- -0.342 RESID 6 (D): 0.307 0.247 -1.022 -1.310 -1.478 -0.586 RESID 7 (K): ----- -1.047 0.464 0.724 0.341 ----- RESID 8 (D): -1.171 -0.129 -0.436 0.989 -0.665 0.518 RESID 9 (E): -0.513 -0.307 -1.525 0.187 -3.954 0.135 RESID 10 (P): ----- 0.217 -0.411 -0.708 0.348 ----- RESID 11 (C): -1.011 -0.609 -0.602 -0.990 13.058 -0.637 RESID 12 (C): 0.240 -0.248 -1.545 -3.269 13.830 0.530 RESID 13 (G): -3.175 ----- -0.199 -0.150 ----- 0.181 RESID 14 (R): -2.260 0.067 0.027 -0.492 1.959 0.395 RESID 15 (P): ----- 0.014 -0.385 0.089 0.155 ----- RESID 16 (D): -0.587 -0.140 -0.582 -0.434 -0.730 -0.453 RESID 17 (G): 1.168 ----- -0.211 -0.145 ----- 0.294 RESID 18 (A): -1.725 -0.186 -1.125 0.188 -0.292 -0.142 RESID 19 (K): -4.723 0.856 0.866 -1.327 3.038 -0.475 RESID 20 (V): -8.948 0.574 -0.858 -2.510 5.415 0.708 RESID 21 (C): -6.544 0.016 -1.109 -2.870 15.111 -0.197 RESID 22 (N): 0.278 -0.265 -0.479 -0.466 -1.627 0.816 RESID 23 (D): 2.141 -0.324 -1.102 0.838 -0.477 -0.191 RESID 24 (P): ----- -0.146 -1.247 1.390 0.912 ----- RESID 25 (W): 5.423 0.110 -2.212 -0.265 0.347 1.081 RESID 26 (V): -9.128 -0.070 -0.945 -1.572 0.001 -0.084 RESID 27 (C): -6.303 -0.405 -1.051 -1.527 13.542 -0.199 RESID 28 (I): 4.281 -0.063 0.394 -2.039 -3.627 0.751 RESID 29 (L): 0.570 -0.276 0.912 0.074 0.520 -0.271 RESID 30 (T): -6.654 -0.210 -0.571 -0.622 -0.698 -0.647 RESID 31 (S): -4.774 0.095 0.150 -1.907 1.609 -0.899 RESID 32 (S): 5.015 -0.477 1.744 -0.254 0.959 0.278 RESID 33 (R): 2.131 -0.065 -1.381 -0.248 1.586 -0.164 RESID 34 (C): -3.093 0.403 0.547 -6.204 16.611 -0.437 RESID 35 (E): -1.802 0.308 0.418 0.516 1.119 0.637 RESID 36 (N): 1.183 -0.034 -1.680 0.580 0.525 -0.155 DATA CS_STAT_INFO N RMS: 4.070 ppm Count: 31 Average Difference: 1.498 +/- 3.847 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 39 Average Difference: 0.047 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 35 Average Difference: 0.442 +/- 0.843 ppm DATA CS_STAT_INFO CA RMS: 1.775 ppm Count: 35 Average Difference: 0.675 +/- 1.666 ppm DATA CS_STAT_INFO CB RMS: 6.798 ppm Count: 31 Average Difference: -2.943 +/- 6.230 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 31 Average Difference: -0.016 +/- 0.509 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 111.578 -2.407 RESID 2 (G): C 173.848 173.848 174.653 -0.805 RESID 2 (G): CA 45.179 45.179 45.048 0.131 RESID 2 (G): H 8.599 8.599 8.648 -0.049 RESID 3 (E): N 120.814 120.814 120.088 0.726 RESID 3 (E): HA 4.115 4.115 4.623 -0.508 RESID 3 (E): C 175.221 175.221 175.226 -0.005 RESID 3 (E): CA 57.148 57.148 55.570 1.578 RESID 3 (E): CB 29.301 29.301 31.381 -2.080 RESID 3 (E): H 8.477 8.477 8.284 0.193 RESID 4 (C): N 115.823 115.823 114.937 0.886 RESID 4 (C): HA 4.906 4.906 5.360 -0.454 RESID 4 (C): C 174.789 174.789 175.280 -0.491 RESID 4 (C): CA 54.123 54.123 57.017 -2.894 RESID 4 (C): CB 46.590 46.590 30.245 16.345 RESID 4 (C): H 8.050 8.050 8.256 -0.206 RESID 5 (G): N 105.602 105.602 112.226 -6.624 RESID 5 (G): C 173.331 173.331 173.420 -0.089 RESID 5 (G): CA 47.689 47.689 45.412 2.277 RESID 5 (G): H 8.272 8.272 8.811 -0.539 RESID 6 (D): N 119.525 119.525 119.409 0.116 RESID 6 (D): HA 5.176 5.176 4.880 0.296 RESID 6 (D): C 174.303 174.303 175.162 -0.859 RESID 6 (D): CA 51.824 51.824 53.176 -1.352 RESID 6 (D): CB 41.453 41.453 42.505 -1.052 RESID 6 (D): H 7.399 7.399 8.039 -0.640 RESID 7 (K): HA 2.390 2.390 4.027 -1.637 RESID 7 (K): C 176.491 176.491 176.365 0.126 RESID 7 (K): CA 57.908 57.908 57.487 0.421 RESID 7 (K): CB 31.315 31.315 32.107 -0.792 RESID 8 (D): N 118.123 118.123 120.319 -2.196 RESID 8 (D): HA 3.973 3.973 4.141 -0.168 RESID 8 (D): C 174.603 174.603 175.114 -0.511 RESID 8 (D): CA 56.600 56.600 55.564 1.036 RESID 8 (D): CB 39.126 39.126 39.538 -0.412 RESID 8 (D): H 8.763 8.763 8.426 0.337 RESID 9 (E): N 119.080 119.080 118.293 0.787 RESID 9 (E): HA 4.467 4.467 4.770 -0.303 RESID 9 (E): C 172.723 172.723 174.066 -1.343 RESID 9 (E): CA 53.456 53.456 52.624 0.832 RESID 9 (E): CB 27.509 27.509 32.504 -4.995 RESID 9 (E): H 7.842 7.842 7.565 0.277 RESID 10 (P): HA 4.888 4.888 4.720 0.168 RESID 10 (P): C 175.963 175.963 176.859 -0.896 RESID 10 (P): CA 62.124 62.124 62.761 -0.637 RESID 10 (P): CB 32.371 32.371 32.084 0.287 RESID 11 (C): N 117.256 117.256 117.686 -0.430 RESID 11 (C): HA 4.394 4.394 5.073 -0.679 RESID 11 (C): C 175.560 175.560 176.424 -0.864 RESID 11 (C): CA 55.442 55.442 56.295 -0.853 RESID 11 (C): CB 40.671 40.671 28.039 12.632 RESID 11 (C): H 7.440 7.440 7.990 -0.550 RESID 12 (C): N 122.475 122.475 121.969 0.506 RESID 12 (C): HA 4.628 4.628 4.728 -0.100 RESID 12 (C): C 174.330 174.330 176.010 -1.680 RESID 12 (C): CA 53.235 53.235 56.585 -3.350 RESID 12 (C): CB 40.251 40.251 25.419 14.832 RESID 12 (C): H 9.249 9.249 8.830 0.419 RESID 13 (G): N 110.237 110.237 112.496 -2.259 RESID 13 (G): C 173.730 173.730 173.852 -0.122 RESID 13 (G): CA 44.775 44.775 44.810 -0.035 RESID 13 (G): H 8.676 8.676 8.075 0.601 RESID 14 (R): N 123.065 123.065 126.161 -3.096 RESID 14 (R): HA 4.669 4.669 4.463 0.206 RESID 14 (R): C 176.773 176.773 177.063 -0.290 RESID 14 (R): CA 53.641 53.641 54.381 -0.740 RESID 14 (R): CB 31.731 31.731 30.059 1.672 RESID 14 (R): H 8.255 8.255 7.795 0.460 RESID 15 (P): HA 4.223 4.223 4.314 -0.091 RESID 15 (P): C 176.628 176.628 176.750 -0.122 RESID 15 (P): CA 65.242 65.242 64.951 0.291 RESID 15 (P): CB 31.726 31.726 31.489 0.237 RESID 16 (D): N 113.958 113.958 115.928 -1.970 RESID 16 (D): HA 4.374 4.374 4.504 -0.130 RESID 16 (D): C 176.667 176.667 177.170 -0.503 RESID 16 (D): CA 53.356 53.356 53.704 -0.348 RESID 16 (D): CB 39.558 39.558 40.605 -1.047 RESID 16 (D): H 7.732 7.732 8.048 -0.316 RESID 17 (G): N 108.298 108.298 106.406 1.892 RESID 17 (G): C 174.120 174.120 174.081 0.039 RESID 17 (G): CA 44.601 44.601 44.636 -0.035 RESID 17 (G): H 8.123 8.123 7.836 0.287 RESID 18 (A): N 123.792 123.792 125.294 -1.502 RESID 18 (A): HA 4.150 4.150 4.316 -0.166 RESID 18 (A): C 176.098 176.098 177.223 -1.125 RESID 18 (A): CA 52.340 52.340 51.647 0.694 RESID 18 (A): CB 19.226 19.226 18.633 0.593 RESID 18 (A): H 7.572 7.572 7.752 -0.180 RESID 19 (K): N 119.628 119.628 126.602 -6.974 RESID 19 (K): HA 5.051 5.051 4.220 0.831 RESID 19 (K): C 176.655 176.655 175.560 1.095 RESID 19 (K): CA 54.505 54.505 56.149 -1.644 RESID 19 (K): CB 35.815 35.815 32.178 3.637 RESID 19 (K): H 7.970 7.970 8.283 -0.313 RESID 20 (V): N 116.531 116.531 126.956 -10.425 RESID 20 (V): HA 4.617 4.617 4.007 0.610 RESID 20 (V): C 174.216 174.216 174.890 -0.674 RESID 20 (V): CA 60.059 60.059 62.835 -2.776 RESID 20 (V): CB 36.562 36.562 31.671 4.891 RESID 20 (V): H 8.757 8.757 7.913 0.844 RESID 21 (C): N 119.357 119.357 124.822 -5.465 RESID 21 (C): HA 4.852 4.852 4.720 0.132 RESID 21 (C): C 172.912 172.912 173.456 -0.544 RESID 21 (C): CA 55.011 55.011 57.772 -2.761 RESID 21 (C): CB 46.324 46.324 31.310 15.014 RESID 21 (C): H 8.386 8.386 8.439 -0.053 RESID 22 (N): N 121.561 121.561 120.782 0.779 RESID 22 (N): HA 4.513 4.513 4.830 -0.317 RESID 22 (N): C 174.084 174.084 174.703 -0.619 RESID 22 (N): CA 52.542 52.542 52.854 -0.312 RESID 22 (N): CB 37.943 37.943 39.776 -1.833 RESID 22 (N): H 9.693 9.693 8.939 0.754 RESID 23 (D): N 121.712 121.712 120.406 1.306 RESID 23 (D): HA 4.309 4.309 4.550 -0.241 RESID 23 (D): C 174.448 174.448 175.276 -0.828 RESID 23 (D): CA 53.330 53.330 52.455 0.875 RESID 23 (D): CB 40.200 40.200 41.081 -0.881 RESID 23 (D): H 8.321 8.321 8.509 -0.188 RESID 24 (P): HA 4.365 4.365 4.340 0.025 RESID 24 (P): C 174.513 174.513 175.902 -1.389 RESID 24 (P): CA 63.625 63.625 62.425 1.200 RESID 24 (P): CB 32.867 32.867 31.689 1.178 RESID 25 (W): N 125.765 125.765 120.667 5.098 RESID 25 (W): HA 4.710 4.710 4.699 0.011 RESID 25 (W): C 174.307 174.307 176.490 -2.183 RESID 25 (W): CA 56.733 56.733 56.625 0.108 RESID 25 (W): CB 30.051 30.051 29.170 0.881 RESID 25 (W): H 8.334 8.334 7.003 1.331 RESID 26 (V): N 114.147 114.147 123.310 -9.163 RESID 26 (V): HA 4.371 4.371 4.341 0.030 RESID 26 (V): C 174.295 174.295 175.748 -1.453 RESID 26 (V): CA 59.163 59.163 60.998 -1.835 RESID 26 (V): CB 35.278 35.278 34.491 0.787 RESID 26 (V): H 8.952 8.952 8.817 0.135 RESID 27 (C): N 122.366 122.366 128.624 -6.258 RESID 27 (C): HA 4.365 4.365 4.588 -0.223 RESID 27 (C): C 174.268 174.268 175.306 -1.038 RESID 27 (C): CA 56.656 56.656 58.373 -1.717 RESID 27 (C): CB 39.867 39.867 25.789 14.078 RESID 27 (C): H 8.747 8.747 9.027 -0.280 RESID 28 (I): N 133.803 133.803 130.768 3.035 RESID 28 (I): HA 4.132 4.132 4.249 -0.117 RESID 28 (I): C 177.492 177.492 176.641 0.851 RESID 28 (I): CA 58.495 58.495 60.548 -2.053 RESID 28 (I): CB 34.518 34.518 36.776 -2.258 RESID 28 (I): H 8.763 8.763 8.780 -0.017 RESID 29 (L): N 128.360 128.360 129.910 -1.550 RESID 29 (L): HA 3.867 3.867 4.173 -0.306 RESID 29 (L): C 179.282 179.282 178.382 0.900 RESID 29 (L): CA 58.044 58.044 57.677 0.367 RESID 29 (L): CB 41.222 41.222 40.399 0.823 RESID 29 (L): H 8.452 8.452 8.844 -0.392 RESID 30 (T): N 108.140 108.140 111.535 -3.395 RESID 30 (T): HA 3.929 3.929 4.127 -0.198 RESID 30 (T): C 175.393 175.393 175.446 -0.053 RESID 30 (T): CA 64.119 64.119 64.385 -0.266 RESID 30 (T): CB 67.994 67.994 68.792 -0.798 RESID 30 (T): H 7.589 7.589 8.252 -0.663 RESID 31 (S): N 112.240 112.240 115.743 -3.503 RESID 31 (S): HA 4.446 4.446 4.591 -0.145 RESID 31 (S): C 174.912 174.912 174.597 0.315 RESID 31 (S): CA 56.859 56.859 58.176 -1.317 RESID 31 (S): CB 64.760 64.760 64.093 0.667 RESID 31 (S): H 7.002 7.002 7.650 -0.648 RESID 32 (S): N 118.529 118.529 114.649 3.880 RESID 32 (S): HA 3.604 3.604 4.034 -0.430 RESID 32 (S): C 174.998 174.998 173.117 1.881 RESID 32 (S): CA 59.523 59.523 59.991 -0.468 RESID 32 (S): CB 62.111 62.111 61.300 0.812 RESID 32 (S): H 8.558 8.558 8.043 0.515 RESID 33 (R): N 117.830 117.830 114.822 3.008 RESID 33 (R): HA 4.824 4.824 4.886 -0.062 RESID 33 (R): C 175.115 175.115 175.338 -0.223 RESID 33 (R): CA 53.420 53.420 53.525 -0.105 RESID 33 (R): CB 34.536 34.536 33.368 1.168 RESID 33 (R): H 7.215 7.215 7.471 -0.256 RESID 34 (C): N 120.813 120.813 122.580 -1.767 RESID 34 (C): HA 5.060 5.060 4.722 0.338 RESID 34 (C): C 175.041 175.041 174.675 0.366 RESID 34 (C): CA 53.695 53.695 59.733 -6.038 RESID 34 (C): CB 41.109 41.109 24.911 16.198 RESID 34 (C): H 8.284 8.284 8.696 -0.412 RESID 35 (E): N 123.396 123.396 124.667 -1.271 RESID 35 (E): HA 4.755 4.755 4.551 0.204 RESID 35 (E): C 175.069 175.069 174.791 0.278 RESID 35 (E): CA 54.341 54.341 54.661 -0.320 RESID 35 (E): CB 33.163 33.163 34.094 -0.931 RESID 35 (E): H 9.226 9.226 8.708 0.518 RESID 36 (N): N 118.081 118.081 117.410 0.671 RESID 36 (N): HA 5.089 5.089 5.144 -0.055 RESID 36 (N): C 172.567 172.567 173.795 -1.228 RESID 36 (N): CA 52.454 52.454 52.625 -0.171 RESID 36 (N): CB 38.398 38.398 37.992 0.406 RESID 36 (N): H 8.540 8.540 8.697 -0.157 N HA C CA CB H RESID 3 (E): 0.726 -0.508 -0.005 1.578 -2.080 0.193 RESID 4 (C): 0.886 -0.454 -0.491 -2.894 16.345 -0.206 RESID 5 (G): -6.624 ----- -0.089 2.277 ----- -0.539 RESID 6 (D): 0.116 0.296 -0.859 -1.352 -1.052 -0.640 RESID 7 (K): ----- -1.637 0.126 0.421 -0.792 ----- RESID 8 (D): -2.196 -0.168 -0.511 1.036 -0.412 0.337 RESID 9 (E): 0.787 -0.303 -1.343 0.832 -4.995 0.277 RESID 10 (P): ----- 0.168 -0.896 -0.637 0.287 ----- RESID 11 (C): -0.430 -0.679 -0.864 -0.853 12.632 -0.550 RESID 12 (C): 0.506 -0.100 -1.680 -3.350 14.832 0.419 RESID 13 (G): -2.259 ----- -0.122 -0.035 ----- 0.601 RESID 14 (R): -3.096 0.206 -0.290 -0.740 1.672 0.460 RESID 15 (P): ----- -0.091 -0.122 0.291 0.237 ----- RESID 16 (D): -1.970 -0.130 -0.503 -0.348 -1.047 -0.316 RESID 17 (G): 1.892 ----- 0.039 -0.035 ----- 0.287 RESID 18 (A): -1.502 -0.166 -1.125 0.694 0.593 -0.180 RESID 19 (K): -6.974 0.831 1.095 -1.644 3.637 -0.313 RESID 20 (V): -10.425 0.610 -0.674 -2.776 4.891 0.844 RESID 21 (C): -5.465 0.132 -0.544 -2.761 15.014 -0.053 RESID 22 (N): 0.779 -0.317 -0.619 -0.312 -1.833 0.754 RESID 23 (D): 1.306 -0.241 -0.828 0.875 -0.881 -0.188 RESID 24 (P): ----- 0.025 -1.389 1.200 1.178 ----- RESID 25 (W): 5.098 0.011 -2.183 0.108 0.881 1.331 RESID 26 (V): -9.163 0.030 -1.453 -1.835 0.787 0.135 RESID 27 (C): -6.258 -0.223 -1.038 -1.717 14.078 -0.280 RESID 28 (I): 3.035 -0.117 0.851 -2.053 -2.258 -0.017 RESID 29 (L): -1.550 -0.306 0.900 0.367 0.823 -0.392 RESID 30 (T): -3.395 -0.198 -0.053 -0.266 -0.798 -0.663 RESID 31 (S): -3.503 -0.145 0.315 -1.317 0.667 -0.648 RESID 32 (S): 3.880 -0.430 1.881 -0.468 0.812 0.515 RESID 33 (R): 3.008 -0.062 -0.223 -0.105 1.168 -0.256 RESID 34 (C): -1.767 0.338 0.366 -6.038 16.198 -0.412 RESID 35 (E): -1.271 0.204 0.278 -0.320 -0.931 0.518 RESID 36 (N): 0.671 -0.055 -1.228 -0.171 0.406 -0.157 DATA CS_STAT_INFO N RMS: 3.954 ppm Count: 31 Average Difference: 1.534 +/- 3.704 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 39 Average Difference: 0.046 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 35 Average Difference: 0.402 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 1.716 ppm Count: 35 Average Difference: 0.635 +/- 1.618 ppm DATA CS_STAT_INFO CB RMS: 6.773 ppm Count: 31 Average Difference: -2.905 +/- 6.220 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 31 Average Difference: -0.026 +/- 0.494 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 111.654 -2.483 RESID 2 (G): C 173.848 173.848 174.582 -0.734 RESID 2 (G): CA 45.179 45.179 45.289 -0.110 RESID 2 (G): H 8.599 8.599 8.459 0.140 RESID 3 (E): N 120.814 120.814 120.010 0.804 RESID 3 (E): HA 4.115 4.115 4.668 -0.553 RESID 3 (E): C 175.221 175.221 175.478 -0.257 RESID 3 (E): CA 57.148 57.148 55.298 1.850 RESID 3 (E): CB 29.301 29.301 31.318 -2.017 RESID 3 (E): H 8.477 8.477 8.110 0.367 RESID 4 (C): N 115.823 115.823 114.862 0.961 RESID 4 (C): HA 4.906 4.906 5.103 -0.197 RESID 4 (C): C 174.789 174.789 174.992 -0.203 RESID 4 (C): CA 54.123 54.123 57.449 -3.326 RESID 4 (C): CB 46.590 46.590 29.493 17.097 RESID 4 (C): H 8.050 8.050 8.258 -0.208 RESID 5 (G): N 105.602 105.602 112.400 -6.798 RESID 5 (G): C 173.331 173.331 173.360 -0.029 RESID 5 (G): CA 47.689 47.689 45.201 2.488 RESID 5 (G): H 8.272 8.272 8.620 -0.348 RESID 6 (D): N 119.525 119.525 119.700 -0.175 RESID 6 (D): HA 5.176 5.176 4.912 0.264 RESID 6 (D): C 174.303 174.303 175.359 -1.056 RESID 6 (D): CA 51.824 51.824 53.277 -1.453 RESID 6 (D): CB 41.453 41.453 42.709 -1.256 RESID 6 (D): H 7.399 7.399 8.017 -0.618 RESID 7 (K): HA 2.390 2.390 3.799 -1.409 RESID 7 (K): C 176.491 176.491 176.246 0.245 RESID 7 (K): CA 57.908 57.908 57.819 0.089 RESID 7 (K): CB 31.315 31.315 31.380 -0.065 RESID 8 (D): N 118.123 118.123 121.960 -3.837 RESID 8 (D): HA 3.973 3.973 4.108 -0.135 RESID 8 (D): C 174.603 174.603 174.571 0.032 RESID 8 (D): CA 56.600 56.600 55.646 0.954 RESID 8 (D): CB 39.126 39.126 39.183 -0.057 RESID 8 (D): H 8.763 8.763 8.585 0.178 RESID 9 (E): N 119.080 119.080 119.643 -0.563 RESID 9 (E): HA 4.467 4.467 4.705 -0.238 RESID 9 (E): C 172.723 172.723 174.494 -1.771 RESID 9 (E): CA 53.456 53.456 52.600 0.856 RESID 9 (E): CB 27.509 27.509 31.263 -3.754 RESID 9 (E): H 7.842 7.842 7.616 0.226 RESID 10 (P): HA 4.888 4.888 4.444 0.445 RESID 10 (P): C 175.963 175.963 176.187 -0.224 RESID 10 (P): CA 62.124 62.124 63.127 -1.003 RESID 10 (P): CB 32.371 32.371 31.346 1.025 RESID 11 (C): N 117.256 117.256 120.233 -2.977 RESID 11 (C): HA 4.394 4.394 4.803 -0.409 RESID 11 (C): C 175.560 175.560 175.999 -0.439 RESID 11 (C): CA 55.442 55.442 56.660 -1.218 RESID 11 (C): CB 40.671 40.671 27.441 13.230 RESID 11 (C): H 7.440 7.440 7.870 -0.430 RESID 12 (C): N 122.475 122.475 123.191 -0.716 RESID 12 (C): HA 4.628 4.628 4.650 -0.022 RESID 12 (C): C 174.330 174.330 175.041 -0.711 RESID 12 (C): CA 53.235 53.235 57.557 -4.322 RESID 12 (C): CB 40.251 40.251 28.460 11.791 RESID 12 (C): H 9.249 9.249 8.596 0.653 RESID 13 (G): N 110.237 110.237 110.503 -0.266 RESID 13 (G): C 173.730 173.730 174.003 -0.273 RESID 13 (G): CA 44.775 44.775 44.474 0.301 RESID 13 (G): H 8.676 8.676 8.393 0.283 RESID 14 (R): N 123.065 123.065 126.036 -2.971 RESID 14 (R): HA 4.669 4.669 4.321 0.348 RESID 14 (R): C 176.773 176.773 176.808 -0.035 RESID 14 (R): CA 53.641 53.641 54.971 -1.330 RESID 14 (R): CB 31.731 31.731 30.128 1.603 RESID 14 (R): H 8.255 8.255 8.339 -0.084 RESID 15 (P): HA 4.223 4.223 4.382 -0.159 RESID 15 (P): C 176.628 176.628 176.173 0.455 RESID 15 (P): CA 65.242 65.242 64.464 0.778 RESID 15 (P): CB 31.726 31.726 31.244 0.482 RESID 16 (D): N 113.958 113.958 116.184 -2.226 RESID 16 (D): HA 4.374 4.374 4.556 -0.182 RESID 16 (D): C 176.667 176.667 177.200 -0.533 RESID 16 (D): CA 53.356 53.356 53.541 -0.185 RESID 16 (D): CB 39.558 39.558 40.353 -0.795 RESID 16 (D): H 7.732 7.732 7.881 -0.149 RESID 17 (G): N 108.298 108.298 109.018 -0.720 RESID 17 (G): C 174.120 174.120 173.948 0.172 RESID 17 (G): CA 44.601 44.601 44.874 -0.273 RESID 17 (G): H 8.123 8.123 7.878 0.245 RESID 18 (A): N 123.792 123.792 121.803 1.989 RESID 18 (A): HA 4.150 4.150 4.461 -0.311 RESID 18 (A): C 176.098 176.098 176.559 -0.461 RESID 18 (A): CA 52.340 52.340 51.360 0.980 RESID 18 (A): CB 19.226 19.226 20.153 -0.927 RESID 18 (A): H 7.572 7.572 7.798 -0.226 RESID 19 (K): N 119.628 119.628 120.758 -1.130 RESID 19 (K): HA 5.051 5.051 4.519 0.532 RESID 19 (K): C 176.655 176.655 176.351 0.304 RESID 19 (K): CA 54.505 54.505 54.713 -0.208 RESID 19 (K): CB 35.815 35.815 33.317 2.498 RESID 19 (K): H 7.970 7.970 8.231 -0.261 RESID 20 (V): N 116.531 116.531 126.110 -9.579 RESID 20 (V): HA 4.617 4.617 4.002 0.615 RESID 20 (V): C 174.216 174.216 174.568 -0.352 RESID 20 (V): CA 60.059 60.059 62.813 -2.754 RESID 20 (V): CB 36.562 36.562 31.492 5.070 RESID 20 (V): H 8.757 8.757 8.573 0.184 RESID 21 (C): N 119.357 119.357 125.961 -6.604 RESID 21 (C): HA 4.852 4.852 4.923 -0.071 RESID 21 (C): C 172.912 172.912 173.695 -0.783 RESID 21 (C): CA 55.011 55.011 57.817 -2.806 RESID 21 (C): CB 46.324 46.324 30.911 15.413 RESID 21 (C): H 8.386 8.386 8.405 -0.019 RESID 22 (N): N 121.561 121.561 121.787 -0.226 RESID 22 (N): HA 4.513 4.513 4.783 -0.270 RESID 22 (N): C 174.084 174.084 174.800 -0.716 RESID 22 (N): CA 52.542 52.542 52.957 -0.415 RESID 22 (N): CB 37.943 37.943 39.627 -1.684 RESID 22 (N): H 9.693 9.693 9.030 0.663 RESID 23 (D): N 121.712 121.712 120.956 0.756 RESID 23 (D): HA 4.309 4.309 4.497 -0.188 RESID 23 (D): C 174.448 174.448 175.305 -0.857 RESID 23 (D): CA 53.330 53.330 52.836 0.494 RESID 23 (D): CB 40.200 40.200 40.974 -0.774 RESID 23 (D): H 8.321 8.321 8.607 -0.286 RESID 24 (P): HA 4.365 4.365 4.430 -0.065 RESID 24 (P): C 174.513 174.513 175.443 -0.930 RESID 24 (P): CA 63.625 63.625 61.915 1.710 RESID 24 (P): CB 32.867 32.867 31.266 1.601 RESID 25 (W): N 125.765 125.765 120.111 5.654 RESID 25 (W): HA 4.710 4.710 4.719 -0.009 RESID 25 (W): C 174.307 174.307 176.457 -2.150 RESID 25 (W): CA 56.733 56.733 56.347 0.386 RESID 25 (W): CB 30.051 30.051 30.502 -0.451 RESID 25 (W): H 8.334 8.334 7.275 1.059 RESID 26 (V): N 114.147 114.147 113.857 0.290 RESID 26 (V): HA 4.371 4.371 4.749 -0.378 RESID 26 (V): C 174.295 174.295 174.558 -0.263 RESID 26 (V): CA 59.163 59.163 59.670 -0.507 RESID 26 (V): CB 35.278 35.278 35.660 -0.382 RESID 26 (V): H 8.952 8.952 8.540 0.412 RESID 27 (C): N 122.366 122.366 125.402 -3.036 RESID 27 (C): HA 4.365 4.365 4.870 -0.505 RESID 27 (C): C 174.268 174.268 175.570 -1.302 RESID 27 (C): CA 56.656 56.656 58.407 -1.751 RESID 27 (C): CB 39.867 39.867 26.136 13.731 RESID 27 (C): H 8.747 8.747 8.651 0.096 RESID 28 (I): N 133.803 133.803 130.583 3.220 RESID 28 (I): HA 4.132 4.132 4.133 -0.001 RESID 28 (I): C 177.492 177.492 176.751 0.741 RESID 28 (I): CA 58.495 58.495 61.134 -2.639 RESID 28 (I): CB 34.518 34.518 38.504 -3.986 RESID 28 (I): H 8.763 8.763 8.347 0.416 RESID 29 (L): N 128.360 128.360 130.052 -1.692 RESID 29 (L): HA 3.867 3.867 4.185 -0.318 RESID 29 (L): C 179.282 179.282 177.997 1.285 RESID 29 (L): CA 58.044 58.044 57.522 0.522 RESID 29 (L): CB 41.222 41.222 40.297 0.925 RESID 29 (L): H 8.452 8.452 8.829 -0.377 RESID 30 (T): N 108.140 108.140 112.090 -3.950 RESID 30 (T): HA 3.929 3.929 4.235 -0.306 RESID 30 (T): C 175.393 175.393 175.623 -0.230 RESID 30 (T): CA 64.119 64.119 64.958 -0.839 RESID 30 (T): CB 67.994 67.994 68.782 -0.788 RESID 30 (T): H 7.589 7.589 8.206 -0.617 RESID 31 (S): N 112.240 112.240 114.855 -2.615 RESID 31 (S): HA 4.446 4.446 4.572 -0.126 RESID 31 (S): C 174.912 174.912 175.063 -0.151 RESID 31 (S): CA 56.859 56.859 58.793 -1.934 RESID 31 (S): CB 64.760 64.760 64.054 0.706 RESID 31 (S): H 7.002 7.002 7.512 -0.510 RESID 32 (S): N 118.529 118.529 116.064 2.465 RESID 32 (S): HA 3.604 3.604 4.115 -0.511 RESID 32 (S): C 174.998 174.998 173.166 1.832 RESID 32 (S): CA 59.523 59.523 59.855 -0.332 RESID 32 (S): CB 62.111 62.111 61.266 0.845 RESID 32 (S): H 8.558 8.558 8.312 0.246 RESID 33 (R): N 117.830 117.830 114.144 3.686 RESID 33 (R): HA 4.824 4.824 4.994 -0.170 RESID 33 (R): C 175.115 175.115 175.113 0.002 RESID 33 (R): CA 53.420 53.420 54.248 -0.828 RESID 33 (R): CB 34.536 34.536 33.404 1.131 RESID 33 (R): H 7.215 7.215 7.472 -0.257 RESID 34 (C): N 120.813 120.813 122.283 -1.470 RESID 34 (C): HA 5.060 5.060 4.666 0.394 RESID 34 (C): C 175.041 175.041 174.598 0.443 RESID 34 (C): CA 53.695 53.695 59.686 -5.991 RESID 34 (C): CB 41.109 41.109 25.418 15.691 RESID 34 (C): H 8.284 8.284 8.624 -0.340 RESID 35 (E): N 123.396 123.396 124.187 -0.791 RESID 35 (E): HA 4.755 4.755 4.555 0.200 RESID 35 (E): C 175.069 175.069 174.934 0.135 RESID 35 (E): CA 54.341 54.341 54.612 -0.271 RESID 35 (E): CB 33.163 33.163 34.471 -1.308 RESID 35 (E): H 9.226 9.226 8.688 0.538 RESID 36 (N): N 118.081 118.081 117.502 0.579 RESID 36 (N): HA 5.089 5.089 5.217 -0.128 RESID 36 (N): C 172.567 172.567 173.853 -1.286 RESID 36 (N): CA 52.454 52.454 52.071 0.383 RESID 36 (N): CB 38.398 38.398 37.956 0.442 RESID 36 (N): H 8.540 8.540 8.673 -0.133 N HA C CA CB H RESID 3 (E): 0.804 -0.553 -0.257 1.850 -2.017 0.367 RESID 4 (C): 0.961 -0.197 -0.203 -3.326 17.097 -0.208 RESID 5 (G): -6.798 ----- -0.029 2.488 ----- -0.348 RESID 6 (D): -0.175 0.264 -1.056 -1.453 -1.256 -0.618 RESID 7 (K): ----- -1.409 0.245 0.089 -0.065 ----- RESID 8 (D): -3.837 -0.135 0.032 0.954 -0.057 0.178 RESID 9 (E): -0.563 -0.238 -1.771 0.856 -3.754 0.226 RESID 10 (P): ----- 0.445 -0.224 -1.003 1.025 ----- RESID 11 (C): -2.977 -0.409 -0.439 -1.218 13.230 -0.430 RESID 12 (C): -0.716 -0.022 -0.711 -4.322 11.791 0.653 RESID 13 (G): -0.266 ----- -0.273 0.301 ----- 0.283 RESID 14 (R): -2.971 0.348 -0.035 -1.330 1.603 -0.084 RESID 15 (P): ----- -0.159 0.455 0.778 0.482 ----- RESID 16 (D): -2.226 -0.182 -0.533 -0.185 -0.795 -0.149 RESID 17 (G): -0.720 ----- 0.172 -0.273 ----- 0.245 RESID 18 (A): 1.989 -0.311 -0.461 0.980 -0.927 -0.226 RESID 19 (K): -1.130 0.532 0.304 -0.208 2.498 -0.261 RESID 20 (V): -9.579 0.615 -0.352 -2.754 5.070 0.184 RESID 21 (C): -6.604 -0.071 -0.783 -2.806 15.413 -0.019 RESID 22 (N): -0.226 -0.270 -0.716 -0.415 -1.684 0.663 RESID 23 (D): 0.756 -0.188 -0.857 0.494 -0.774 -0.286 RESID 24 (P): ----- -0.065 -0.930 1.710 1.601 ----- RESID 25 (W): 5.654 -0.009 -2.150 0.386 -0.451 1.059 RESID 26 (V): 0.290 -0.378 -0.263 -0.507 -0.382 0.412 RESID 27 (C): -3.036 -0.505 -1.302 -1.751 13.731 0.096 RESID 28 (I): 3.220 -0.001 0.741 -2.639 -3.986 0.416 RESID 29 (L): -1.692 -0.318 1.285 0.522 0.925 -0.377 RESID 30 (T): -3.950 -0.306 -0.230 -0.839 -0.788 -0.617 RESID 31 (S): -2.615 -0.126 -0.151 -1.934 0.706 -0.510 RESID 32 (S): 2.465 -0.511 1.832 -0.332 0.845 0.246 RESID 33 (R): 3.686 -0.170 0.002 -0.828 1.131 -0.257 RESID 34 (C): -1.470 0.394 0.443 -5.991 15.691 -0.340 RESID 35 (E): -0.791 0.200 0.135 -0.271 -1.308 0.538 RESID 36 (N): 0.579 -0.128 -1.286 0.383 0.442 -0.133 DATA CS_STAT_INFO N RMS: 3.281 ppm Count: 31 Average Difference: 1.110 +/- 3.138 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 39 Average Difference: 0.082 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 0.817 ppm Count: 35 Average Difference: 0.289 +/- 0.775 ppm DATA CS_STAT_INFO CA RMS: 1.852 ppm Count: 35 Average Difference: 0.649 +/- 1.760 ppm DATA CS_STAT_INFO CB RMS: 6.633 ppm Count: 31 Average Difference: -2.743 +/- 6.139 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 31 Average Difference: -0.027 +/- 0.409 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 113.071 -3.900 RESID 2 (G): C 173.848 173.848 174.336 -0.488 RESID 2 (G): CA 45.179 45.179 45.628 -0.449 RESID 2 (G): H 8.599 8.599 8.740 -0.141 RESID 3 (E): N 120.814 120.814 119.785 1.029 RESID 3 (E): HA 4.115 4.115 4.627 -0.512 RESID 3 (E): C 175.221 175.221 175.407 -0.186 RESID 3 (E): CA 57.148 57.148 55.794 1.353 RESID 3 (E): CB 29.301 29.301 31.407 -2.106 RESID 3 (E): H 8.477 8.477 7.665 0.812 RESID 4 (C): N 115.823 115.823 115.811 0.012 RESID 4 (C): HA 4.906 4.906 5.067 -0.161 RESID 4 (C): C 174.789 174.789 174.844 -0.055 RESID 4 (C): CA 54.123 54.123 57.598 -3.475 RESID 4 (C): CB 46.590 46.590 30.171 16.419 RESID 4 (C): H 8.050 8.050 8.427 -0.377 RESID 5 (G): N 105.602 105.602 111.357 -5.755 RESID 5 (G): C 173.331 173.331 173.479 -0.148 RESID 5 (G): CA 47.689 47.689 45.553 2.136 RESID 5 (G): H 8.272 8.272 8.622 -0.350 RESID 6 (D): N 119.525 119.525 119.809 -0.284 RESID 6 (D): HA 5.176 5.176 4.935 0.241 RESID 6 (D): C 174.303 174.303 175.726 -1.423 RESID 6 (D): CA 51.824 51.824 52.855 -1.031 RESID 6 (D): CB 41.453 41.453 42.518 -1.065 RESID 6 (D): H 7.399 7.399 7.941 -0.542 RESID 7 (K): HA 2.390 2.390 3.768 -1.378 RESID 7 (K): C 176.491 176.491 176.248 0.243 RESID 7 (K): CA 57.908 57.908 56.974 0.934 RESID 7 (K): CB 31.315 31.315 31.074 0.241 RESID 8 (D): N 118.123 118.123 122.334 -4.211 RESID 8 (D): HA 3.973 3.973 4.106 -0.133 RESID 8 (D): C 174.603 174.603 175.144 -0.541 RESID 8 (D): CA 56.600 56.600 55.515 1.085 RESID 8 (D): CB 39.126 39.126 39.442 -0.316 RESID 8 (D): H 8.763 8.763 8.513 0.250 RESID 9 (E): N 119.080 119.080 119.132 -0.052 RESID 9 (E): HA 4.467 4.467 4.712 -0.244 RESID 9 (E): C 172.723 172.723 174.261 -1.538 RESID 9 (E): CA 53.456 53.456 52.795 0.661 RESID 9 (E): CB 27.509 27.509 31.980 -4.471 RESID 9 (E): H 7.842 7.842 7.592 0.250 RESID 10 (P): HA 4.888 4.888 4.602 0.286 RESID 10 (P): C 175.963 175.963 176.403 -0.440 RESID 10 (P): CA 62.124 62.124 62.878 -0.754 RESID 10 (P): CB 32.371 32.371 31.689 0.682 RESID 11 (C): N 117.256 117.256 119.590 -2.334 RESID 11 (C): HA 4.394 4.394 4.642 -0.248 RESID 11 (C): C 175.560 175.560 175.925 -0.365 RESID 11 (C): CA 55.442 55.442 56.997 -1.555 RESID 11 (C): CB 40.671 40.671 26.753 13.918 RESID 11 (C): H 7.440 7.440 7.935 -0.495 RESID 12 (C): N 122.475 122.475 123.511 -1.036 RESID 12 (C): HA 4.628 4.628 4.754 -0.126 RESID 12 (C): C 174.330 174.330 175.749 -1.419 RESID 12 (C): CA 53.235 53.235 57.238 -4.003 RESID 12 (C): CB 40.251 40.251 27.097 13.154 RESID 12 (C): H 9.249 9.249 8.596 0.653 RESID 13 (G): N 110.237 110.237 111.172 -0.935 RESID 13 (G): C 173.730 173.730 174.214 -0.484 RESID 13 (G): CA 44.775 44.775 44.607 0.168 RESID 13 (G): H 8.676 8.676 8.484 0.192 RESID 14 (R): N 123.065 123.065 124.535 -1.470 RESID 14 (R): HA 4.669 4.669 4.491 0.178 RESID 14 (R): C 176.773 176.773 175.570 1.203 RESID 14 (R): CA 53.641 53.641 53.390 0.251 RESID 14 (R): CB 31.731 31.731 30.132 1.599 RESID 14 (R): H 8.255 8.255 8.293 -0.038 RESID 15 (P): HA 4.223 4.223 4.264 -0.041 RESID 15 (P): C 176.628 176.628 176.764 -0.136 RESID 15 (P): CA 65.242 65.242 64.802 0.440 RESID 15 (P): CB 31.726 31.726 31.925 -0.199 RESID 16 (D): N 113.958 113.958 114.501 -0.543 RESID 16 (D): HA 4.374 4.374 4.518 -0.144 RESID 16 (D): C 176.667 176.667 177.038 -0.371 RESID 16 (D): CA 53.356 53.356 54.195 -0.839 RESID 16 (D): CB 39.558 39.558 40.487 -0.929 RESID 16 (D): H 7.732 7.732 8.344 -0.612 RESID 17 (G): N 108.298 108.298 106.188 2.110 RESID 17 (G): C 174.120 174.120 174.191 -0.071 RESID 17 (G): CA 44.601 44.601 44.534 0.067 RESID 17 (G): H 8.123 8.123 7.681 0.442 RESID 18 (A): N 123.792 123.792 123.264 0.528 RESID 18 (A): HA 4.150 4.150 4.424 -0.274 RESID 18 (A): C 176.098 176.098 176.237 -0.139 RESID 18 (A): CA 52.340 52.340 51.926 0.414 RESID 18 (A): CB 19.226 19.226 20.184 -0.958 RESID 18 (A): H 7.572 7.572 8.037 -0.465 RESID 19 (K): N 119.628 119.628 120.214 -0.586 RESID 19 (K): HA 5.051 5.051 4.470 0.581 RESID 19 (K): C 176.655 176.655 175.804 0.851 RESID 19 (K): CA 54.505 54.505 55.370 -0.865 RESID 19 (K): CB 35.815 35.815 33.624 2.191 RESID 19 (K): H 7.970 7.970 8.351 -0.381 RESID 20 (V): N 116.531 116.531 126.659 -10.128 RESID 20 (V): HA 4.617 4.617 4.005 0.612 RESID 20 (V): C 174.216 174.216 174.588 -0.372 RESID 20 (V): CA 60.059 60.059 62.862 -2.803 RESID 20 (V): CB 36.562 36.562 31.736 4.826 RESID 20 (V): H 8.757 8.757 8.370 0.387 RESID 21 (C): N 119.357 119.357 126.061 -6.704 RESID 21 (C): HA 4.852 4.852 4.778 0.074 RESID 21 (C): C 172.912 172.912 173.650 -0.738 RESID 21 (C): CA 55.011 55.011 57.659 -2.648 RESID 21 (C): CB 46.324 46.324 30.180 16.143 RESID 21 (C): H 8.386 8.386 8.449 -0.063 RESID 22 (N): N 121.561 121.561 122.125 -0.564 RESID 22 (N): HA 4.513 4.513 4.767 -0.254 RESID 22 (N): C 174.084 174.084 174.670 -0.586 RESID 22 (N): CA 52.542 52.542 52.887 -0.345 RESID 22 (N): CB 37.943 37.943 39.621 -1.678 RESID 22 (N): H 9.693 9.693 8.778 0.915 RESID 23 (D): N 121.712 121.712 119.742 1.970 RESID 23 (D): HA 4.309 4.309 4.489 -0.180 RESID 23 (D): C 174.448 174.448 175.195 -0.747 RESID 23 (D): CA 53.330 53.330 52.512 0.818 RESID 23 (D): CB 40.200 40.200 41.172 -0.973 RESID 23 (D): H 8.321 8.321 8.478 -0.157 RESID 24 (P): HA 4.365 4.365 4.444 -0.079 RESID 24 (P): C 174.513 174.513 176.150 -1.637 RESID 24 (P): CA 63.625 63.625 62.085 1.540 RESID 24 (P): CB 32.867 32.867 31.480 1.387 RESID 25 (W): N 125.765 125.765 121.500 4.265 RESID 25 (W): HA 4.710 4.710 4.710 0.000 RESID 25 (W): C 174.307 174.307 176.661 -2.354 RESID 25 (W): CA 56.733 56.733 56.899 -0.166 RESID 25 (W): CB 30.051 30.051 29.887 0.164 RESID 25 (W): H 8.334 8.334 7.054 1.280 RESID 26 (V): N 114.147 114.147 116.575 -2.428 RESID 26 (V): HA 4.371 4.371 4.724 -0.353 RESID 26 (V): C 174.295 174.295 175.088 -0.793 RESID 26 (V): CA 59.163 59.163 59.815 -0.652 RESID 26 (V): CB 35.278 35.278 34.648 0.630 RESID 26 (V): H 8.952 8.952 8.788 0.164 RESID 27 (C): N 122.366 122.366 127.238 -4.872 RESID 27 (C): HA 4.365 4.365 4.798 -0.433 RESID 27 (C): C 174.268 174.268 175.727 -1.459 RESID 27 (C): CA 56.656 56.656 57.997 -1.341 RESID 27 (C): CB 39.867 39.867 26.095 13.772 RESID 27 (C): H 8.747 8.747 9.044 -0.297 RESID 28 (I): N 133.803 133.803 130.207 3.596 RESID 28 (I): HA 4.132 4.132 4.141 -0.009 RESID 28 (I): C 177.492 177.492 176.824 0.668 RESID 28 (I): CA 58.495 58.495 61.690 -3.195 RESID 28 (I): CB 34.518 34.518 38.604 -4.086 RESID 28 (I): H 8.763 8.763 8.244 0.519 RESID 29 (L): N 128.360 128.360 128.235 0.125 RESID 29 (L): HA 3.867 3.867 4.111 -0.244 RESID 29 (L): C 179.282 179.282 178.262 1.020 RESID 29 (L): CA 58.044 58.044 58.334 -0.290 RESID 29 (L): CB 41.222 41.222 40.504 0.718 RESID 29 (L): H 8.452 8.452 8.802 -0.350 RESID 30 (T): N 108.140 108.140 113.303 -5.163 RESID 30 (T): HA 3.929 3.929 4.136 -0.207 RESID 30 (T): C 175.393 175.393 175.877 -0.484 RESID 30 (T): CA 64.119 64.119 64.584 -0.465 RESID 30 (T): CB 67.994 67.994 68.803 -0.809 RESID 30 (T): H 7.589 7.589 8.053 -0.464 RESID 31 (S): N 112.240 112.240 116.408 -4.168 RESID 31 (S): HA 4.446 4.446 4.454 -0.008 RESID 31 (S): C 174.912 174.912 174.860 0.052 RESID 31 (S): CA 56.859 56.859 58.571 -1.712 RESID 31 (S): CB 64.760 64.760 63.389 1.371 RESID 31 (S): H 7.002 7.002 8.045 -1.043 RESID 32 (S): N 118.529 118.529 114.760 3.769 RESID 32 (S): HA 3.604 3.604 4.129 -0.525 RESID 32 (S): C 174.998 174.998 173.338 1.660 RESID 32 (S): CA 59.523 59.523 60.057 -0.534 RESID 32 (S): CB 62.111 62.111 61.448 0.663 RESID 32 (S): H 8.558 8.558 8.004 0.554 RESID 33 (R): N 117.830 117.830 115.086 2.744 RESID 33 (R): HA 4.824 4.824 4.998 -0.174 RESID 33 (R): C 175.115 175.115 176.217 -1.102 RESID 33 (R): CA 53.420 53.420 53.537 -0.117 RESID 33 (R): CB 34.536 34.536 33.302 1.234 RESID 33 (R): H 7.215 7.215 7.419 -0.204 RESID 34 (C): N 120.813 120.813 123.108 -2.295 RESID 34 (C): HA 5.060 5.060 4.626 0.434 RESID 34 (C): C 175.041 175.041 174.189 0.852 RESID 34 (C): CA 53.695 53.695 60.297 -6.602 RESID 34 (C): CB 41.109 41.109 24.541 16.568 RESID 34 (C): H 8.284 8.284 8.814 -0.530 RESID 35 (E): N 123.396 123.396 125.482 -2.086 RESID 35 (E): HA 4.755 4.755 4.502 0.253 RESID 35 (E): C 175.069 175.069 175.173 -0.104 RESID 35 (E): CA 54.341 54.341 54.835 -0.494 RESID 35 (E): CB 33.163 33.163 33.684 -0.521 RESID 35 (E): H 9.226 9.226 8.214 1.012 RESID 36 (N): N 118.081 118.081 118.663 -0.582 RESID 36 (N): HA 5.089 5.089 5.203 -0.114 RESID 36 (N): C 172.567 172.567 173.550 -0.983 RESID 36 (N): CA 52.454 52.454 52.188 0.266 RESID 36 (N): CB 38.398 38.398 37.832 0.566 RESID 36 (N): H 8.540 8.540 8.682 -0.142 N HA C CA CB H RESID 3 (E): 1.029 -0.512 -0.186 1.353 -2.106 0.812 RESID 4 (C): 0.012 -0.161 -0.055 -3.475 16.419 -0.377 RESID 5 (G): -5.755 ----- -0.148 2.136 ----- -0.350 RESID 6 (D): -0.284 0.241 -1.423 -1.031 -1.065 -0.542 RESID 7 (K): ----- -1.378 0.243 0.934 0.241 ----- RESID 8 (D): -4.211 -0.133 -0.541 1.085 -0.316 0.250 RESID 9 (E): -0.052 -0.244 -1.538 0.661 -4.471 0.250 RESID 10 (P): ----- 0.286 -0.440 -0.754 0.682 ----- RESID 11 (C): -2.334 -0.248 -0.365 -1.555 13.918 -0.495 RESID 12 (C): -1.036 -0.126 -1.419 -4.003 13.154 0.653 RESID 13 (G): -0.935 ----- -0.484 0.168 ----- 0.192 RESID 14 (R): -1.470 0.178 1.203 0.251 1.599 -0.038 RESID 15 (P): ----- -0.041 -0.136 0.440 -0.199 ----- RESID 16 (D): -0.543 -0.144 -0.371 -0.839 -0.929 -0.612 RESID 17 (G): 2.110 ----- -0.071 0.067 ----- 0.442 RESID 18 (A): 0.528 -0.274 -0.139 0.414 -0.958 -0.465 RESID 19 (K): -0.586 0.581 0.851 -0.865 2.191 -0.381 RESID 20 (V): -10.128 0.612 -0.372 -2.803 4.826 0.387 RESID 21 (C): -6.704 0.074 -0.738 -2.648 16.143 -0.063 RESID 22 (N): -0.564 -0.254 -0.586 -0.345 -1.678 0.915 RESID 23 (D): 1.970 -0.180 -0.747 0.818 -0.973 -0.157 RESID 24 (P): ----- -0.079 -1.637 1.540 1.387 ----- RESID 25 (W): 4.265 0.000 -2.354 -0.166 0.164 1.280 RESID 26 (V): -2.428 -0.353 -0.793 -0.652 0.630 0.164 RESID 27 (C): -4.872 -0.433 -1.459 -1.341 13.772 -0.297 RESID 28 (I): 3.596 -0.009 0.668 -3.195 -4.086 0.519 RESID 29 (L): 0.125 -0.244 1.020 -0.290 0.718 -0.350 RESID 30 (T): -5.163 -0.207 -0.484 -0.465 -0.809 -0.464 RESID 31 (S): -4.168 -0.008 0.052 -1.712 1.371 -1.043 RESID 32 (S): 3.769 -0.525 1.660 -0.534 0.663 0.554 RESID 33 (R): 2.744 -0.174 -1.102 -0.117 1.234 -0.204 RESID 34 (C): -2.295 0.434 0.852 -6.602 16.568 -0.530 RESID 35 (E): -2.086 0.253 -0.104 -0.494 -0.521 1.012 RESID 36 (N): -0.582 -0.114 -0.983 0.266 0.566 -0.142 DATA CS_STAT_INFO N RMS: 3.456 ppm Count: 31 Average Difference: 1.289 +/- 3.260 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 39 Average Difference: 0.051 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 35 Average Difference: 0.360 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 1.860 ppm Count: 35 Average Difference: 0.691 +/- 1.752 ppm DATA CS_STAT_INFO CB RMS: 6.835 ppm Count: 31 Average Difference: -2.843 +/- 6.318 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 31 Average Difference: -0.025 +/- 0.551 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 112.427 -3.256 RESID 2 (G): C 173.848 173.848 174.481 -0.633 RESID 2 (G): CA 45.179 45.179 45.357 -0.178 RESID 2 (G): H 8.599 8.599 8.710 -0.111 RESID 3 (E): N 120.814 120.814 118.900 1.914 RESID 3 (E): HA 4.115 4.115 4.338 -0.223 RESID 3 (E): C 175.221 175.221 175.022 0.199 RESID 3 (E): CA 57.148 57.148 56.037 1.111 RESID 3 (E): CB 29.301 29.301 30.622 -1.321 RESID 3 (E): H 8.477 8.477 8.147 0.330 RESID 4 (C): N 115.823 115.823 115.407 0.416 RESID 4 (C): HA 4.906 4.906 5.114 -0.208 RESID 4 (C): C 174.789 174.789 174.308 0.481 RESID 4 (C): CA 54.123 54.123 57.727 -3.604 RESID 4 (C): CB 46.590 46.590 29.306 17.284 RESID 4 (C): H 8.050 8.050 8.239 -0.189 RESID 5 (G): N 105.602 105.602 111.211 -5.609 RESID 5 (G): C 173.331 173.331 173.338 -0.007 RESID 5 (G): CA 47.689 47.689 45.450 2.239 RESID 5 (G): H 8.272 8.272 8.719 -0.447 RESID 6 (D): N 119.525 119.525 120.010 -0.485 RESID 6 (D): HA 5.176 5.176 4.719 0.457 RESID 6 (D): C 174.303 174.303 175.391 -1.088 RESID 6 (D): CA 51.824 51.824 52.999 -1.175 RESID 6 (D): CB 41.453 41.453 43.264 -1.811 RESID 6 (D): H 7.399 7.399 8.063 -0.664 RESID 7 (K): HA 2.390 2.390 3.593 -1.203 RESID 7 (K): C 176.491 176.491 176.678 -0.187 RESID 7 (K): CA 57.908 57.908 56.800 1.108 RESID 7 (K): CB 31.315 31.315 31.732 -0.417 RESID 8 (D): N 118.123 118.123 120.259 -2.136 RESID 8 (D): HA 3.973 3.973 4.149 -0.176 RESID 8 (D): C 174.603 174.603 174.537 0.066 RESID 8 (D): CA 56.600 56.600 55.792 0.808 RESID 8 (D): CB 39.126 39.126 38.927 0.199 RESID 8 (D): H 8.763 8.763 8.759 0.004 RESID 9 (E): N 119.080 119.080 119.372 -0.292 RESID 9 (E): HA 4.467 4.467 4.653 -0.186 RESID 9 (E): C 172.723 172.723 174.392 -1.669 RESID 9 (E): CA 53.456 53.456 52.674 0.782 RESID 9 (E): CB 27.509 27.509 31.596 -4.087 RESID 9 (E): H 7.842 7.842 7.475 0.367 RESID 10 (P): HA 4.888 4.888 4.627 0.261 RESID 10 (P): C 175.963 175.963 176.397 -0.434 RESID 10 (P): CA 62.124 62.124 62.870 -0.745 RESID 10 (P): CB 32.371 32.371 32.081 0.290 RESID 11 (C): N 117.256 117.256 117.928 -0.672 RESID 11 (C): HA 4.394 4.394 4.740 -0.346 RESID 11 (C): C 175.560 175.560 175.843 -0.283 RESID 11 (C): CA 55.442 55.442 56.650 -1.208 RESID 11 (C): CB 40.671 40.671 27.552 13.119 RESID 11 (C): H 7.440 7.440 8.095 -0.655 RESID 12 (C): N 122.475 122.475 122.991 -0.516 RESID 12 (C): HA 4.628 4.628 4.685 -0.057 RESID 12 (C): C 174.330 174.330 174.714 -0.384 RESID 12 (C): CA 53.235 53.235 57.477 -4.242 RESID 12 (C): CB 40.251 40.251 28.001 12.250 RESID 12 (C): H 9.249 9.249 8.501 0.748 RESID 13 (G): N 110.237 110.237 110.486 -0.249 RESID 13 (G): C 173.730 173.730 174.078 -0.348 RESID 13 (G): CA 44.775 44.775 44.386 0.389 RESID 13 (G): H 8.676 8.676 8.382 0.294 RESID 14 (R): N 123.065 123.065 123.338 -0.273 RESID 14 (R): HA 4.669 4.669 4.649 0.020 RESID 14 (R): C 176.773 176.773 175.994 0.779 RESID 14 (R): CA 53.641 53.641 53.038 0.603 RESID 14 (R): CB 31.731 31.731 29.582 2.149 RESID 14 (R): H 8.255 8.255 8.464 -0.209 RESID 15 (P): HA 4.223 4.223 4.256 -0.033 RESID 15 (P): C 176.628 176.628 176.859 -0.231 RESID 15 (P): CA 65.242 65.242 64.977 0.265 RESID 15 (P): CB 31.726 31.726 31.742 -0.016 RESID 16 (D): N 113.958 113.958 114.799 -0.841 RESID 16 (D): HA 4.374 4.374 4.527 -0.153 RESID 16 (D): C 176.667 176.667 176.915 -0.248 RESID 16 (D): CA 53.356 53.356 54.017 -0.660 RESID 16 (D): CB 39.558 39.558 40.610 -1.052 RESID 16 (D): H 7.732 7.732 8.282 -0.550 RESID 17 (G): N 108.298 108.298 108.215 0.083 RESID 17 (G): C 174.120 174.120 173.663 0.457 RESID 17 (G): CA 44.601 44.601 44.650 -0.049 RESID 17 (G): H 8.123 8.123 7.849 0.274 RESID 18 (A): N 123.792 123.792 123.163 0.629 RESID 18 (A): HA 4.150 4.150 4.390 -0.240 RESID 18 (A): C 176.098 176.098 176.685 -0.587 RESID 18 (A): CA 52.340 52.340 52.001 0.339 RESID 18 (A): CB 19.226 19.226 19.691 -0.465 RESID 18 (A): H 7.572 7.572 7.630 -0.058 RESID 19 (K): N 119.628 119.628 124.117 -4.489 RESID 19 (K): HA 5.051 5.051 4.487 0.564 RESID 19 (K): C 176.655 176.655 176.364 0.291 RESID 19 (K): CA 54.505 54.505 54.882 -0.377 RESID 19 (K): CB 35.815 35.815 32.288 3.527 RESID 19 (K): H 7.970 7.970 8.499 -0.529 RESID 20 (V): N 116.531 116.531 126.928 -10.397 RESID 20 (V): HA 4.617 4.617 4.022 0.595 RESID 20 (V): C 174.216 174.216 174.620 -0.404 RESID 20 (V): CA 60.059 60.059 62.699 -2.640 RESID 20 (V): CB 36.562 36.562 31.171 5.391 RESID 20 (V): H 8.757 8.757 8.388 0.369 RESID 21 (C): N 119.357 119.357 125.624 -6.267 RESID 21 (C): HA 4.852 4.852 4.823 0.029 RESID 21 (C): C 172.912 172.912 173.790 -0.878 RESID 21 (C): CA 55.011 55.011 57.517 -2.506 RESID 21 (C): CB 46.324 46.324 29.989 16.335 RESID 21 (C): H 8.386 8.386 8.194 0.192 RESID 22 (N): N 121.561 121.561 121.827 -0.266 RESID 22 (N): HA 4.513 4.513 4.793 -0.280 RESID 22 (N): C 174.084 174.084 174.670 -0.586 RESID 22 (N): CA 52.542 52.542 52.836 -0.294 RESID 22 (N): CB 37.943 37.943 39.639 -1.696 RESID 22 (N): H 9.693 9.693 8.733 0.960 RESID 23 (D): N 121.712 121.712 119.691 2.021 RESID 23 (D): HA 4.309 4.309 4.519 -0.210 RESID 23 (D): C 174.448 174.448 175.381 -0.933 RESID 23 (D): CA 53.330 53.330 52.735 0.595 RESID 23 (D): CB 40.200 40.200 41.196 -0.996 RESID 23 (D): H 8.321 8.321 8.509 -0.188 RESID 24 (P): HA 4.365 4.365 4.438 -0.073 RESID 24 (P): C 174.513 174.513 175.937 -1.424 RESID 24 (P): CA 63.625 63.625 62.217 1.409 RESID 24 (P): CB 32.867 32.867 31.752 1.115 RESID 25 (W): N 125.765 125.765 120.172 5.593 RESID 25 (W): HA 4.710 4.710 4.677 0.033 RESID 25 (W): C 174.307 174.307 176.528 -2.221 RESID 25 (W): CA 56.733 56.733 57.006 -0.273 RESID 25 (W): CB 30.051 30.051 29.669 0.382 RESID 25 (W): H 8.334 8.334 7.159 1.175 RESID 26 (V): N 114.147 114.147 123.314 -9.167 RESID 26 (V): HA 4.371 4.371 4.466 -0.095 RESID 26 (V): C 174.295 174.295 175.892 -1.597 RESID 26 (V): CA 59.163 59.163 60.976 -1.813 RESID 26 (V): CB 35.278 35.278 34.570 0.708 RESID 26 (V): H 8.952 8.952 9.002 -0.050 RESID 27 (C): N 122.366 122.366 128.563 -6.197 RESID 27 (C): HA 4.365 4.365 4.621 -0.256 RESID 27 (C): C 174.268 174.268 175.369 -1.101 RESID 27 (C): CA 56.656 56.656 58.653 -1.996 RESID 27 (C): CB 39.867 39.867 25.698 14.169 RESID 27 (C): H 8.747 8.747 8.952 -0.205 RESID 28 (I): N 133.803 133.803 130.733 3.070 RESID 28 (I): HA 4.132 4.132 4.123 0.009 RESID 28 (I): C 177.492 177.492 176.626 0.866 RESID 28 (I): CA 58.495 58.495 61.525 -3.030 RESID 28 (I): CB 34.518 34.518 38.288 -3.770 RESID 28 (I): H 8.763 8.763 8.471 0.292 RESID 29 (L): N 128.360 128.360 129.411 -1.051 RESID 29 (L): HA 3.867 3.867 4.187 -0.320 RESID 29 (L): C 179.282 179.282 178.810 0.472 RESID 29 (L): CA 58.044 58.044 57.461 0.583 RESID 29 (L): CB 41.222 41.222 40.658 0.564 RESID 29 (L): H 8.452 8.452 8.815 -0.363 RESID 30 (T): N 108.140 108.140 113.688 -5.548 RESID 30 (T): HA 3.929 3.929 4.187 -0.258 RESID 30 (T): C 175.393 175.393 175.496 -0.103 RESID 30 (T): CA 64.119 64.119 64.139 -0.021 RESID 30 (T): CB 67.994 67.994 69.028 -1.034 RESID 30 (T): H 7.589 7.589 8.116 -0.527 RESID 31 (S): N 112.240 112.240 115.596 -3.356 RESID 31 (S): HA 4.446 4.446 4.533 -0.087 RESID 31 (S): C 174.912 174.912 174.445 0.467 RESID 31 (S): CA 56.859 56.859 58.490 -1.631 RESID 31 (S): CB 64.760 64.760 64.087 0.673 RESID 31 (S): H 7.002 7.002 7.631 -0.629 RESID 32 (S): N 118.529 118.529 116.092 2.437 RESID 32 (S): HA 3.604 3.604 4.087 -0.483 RESID 32 (S): C 174.998 174.998 173.278 1.720 RESID 32 (S): CA 59.523 59.523 59.847 -0.324 RESID 32 (S): CB 62.111 62.111 61.279 0.832 RESID 32 (S): H 8.558 8.558 8.077 0.481 RESID 33 (R): N 117.830 117.830 113.777 4.053 RESID 33 (R): HA 4.824 4.824 4.872 -0.048 RESID 33 (R): C 175.115 175.115 175.152 -0.037 RESID 33 (R): CA 53.420 53.420 53.769 -0.349 RESID 33 (R): CB 34.536 34.536 33.331 1.204 RESID 33 (R): H 7.215 7.215 7.494 -0.279 RESID 34 (C): N 120.813 120.813 121.893 -1.080 RESID 34 (C): HA 5.060 5.060 4.534 0.526 RESID 34 (C): C 175.041 175.041 174.405 0.636 RESID 34 (C): CA 53.695 53.695 60.528 -6.833 RESID 34 (C): CB 41.109 41.109 24.991 16.118 RESID 34 (C): H 8.284 8.284 8.704 -0.420 RESID 35 (E): N 123.396 123.396 123.643 -0.247 RESID 35 (E): HA 4.755 4.755 4.606 0.149 RESID 35 (E): C 175.069 175.069 174.763 0.306 RESID 35 (E): CA 54.341 54.341 54.012 0.329 RESID 35 (E): CB 33.163 33.163 33.903 -0.740 RESID 35 (E): H 9.226 9.226 8.670 0.556 RESID 36 (N): N 118.081 118.081 118.678 -0.597 RESID 36 (N): HA 5.089 5.089 5.029 0.060 RESID 36 (N): C 172.567 172.567 173.976 -1.409 RESID 36 (N): CA 52.454 52.454 51.848 0.606 RESID 36 (N): CB 38.398 38.398 38.264 0.134 RESID 36 (N): H 8.540 8.540 8.582 -0.042 N HA C CA CB H RESID 3 (E): 1.914 -0.223 0.199 1.111 -1.321 0.330 RESID 4 (C): 0.416 -0.208 0.481 -3.604 17.284 -0.189 RESID 5 (G): -5.609 ----- -0.007 2.239 ----- -0.447 RESID 6 (D): -0.485 0.457 -1.088 -1.175 -1.811 -0.664 RESID 7 (K): ----- -1.203 -0.187 1.108 -0.417 ----- RESID 8 (D): -2.136 -0.176 0.066 0.808 0.199 0.004 RESID 9 (E): -0.292 -0.186 -1.669 0.782 -4.087 0.367 RESID 10 (P): ----- 0.261 -0.434 -0.745 0.290 ----- RESID 11 (C): -0.672 -0.346 -0.283 -1.208 13.119 -0.655 RESID 12 (C): -0.516 -0.057 -0.384 -4.242 12.250 0.748 RESID 13 (G): -0.249 ----- -0.348 0.389 ----- 0.294 RESID 14 (R): -0.273 0.020 0.779 0.603 2.149 -0.209 RESID 15 (P): ----- -0.033 -0.231 0.265 -0.016 ----- RESID 16 (D): -0.841 -0.153 -0.248 -0.660 -1.052 -0.550 RESID 17 (G): 0.083 ----- 0.457 -0.049 ----- 0.274 RESID 18 (A): 0.629 -0.240 -0.587 0.339 -0.465 -0.058 RESID 19 (K): -4.489 0.564 0.291 -0.377 3.527 -0.529 RESID 20 (V): -10.397 0.595 -0.404 -2.640 5.391 0.369 RESID 21 (C): -6.267 0.029 -0.878 -2.506 16.335 0.192 RESID 22 (N): -0.266 -0.280 -0.586 -0.294 -1.696 0.960 RESID 23 (D): 2.021 -0.210 -0.933 0.595 -0.996 -0.188 RESID 24 (P): ----- -0.073 -1.424 1.409 1.115 ----- RESID 25 (W): 5.593 0.033 -2.221 -0.273 0.382 1.175 RESID 26 (V): -9.167 -0.095 -1.597 -1.813 0.708 -0.050 RESID 27 (C): -6.197 -0.256 -1.101 -1.996 14.169 -0.205 RESID 28 (I): 3.070 0.009 0.866 -3.030 -3.770 0.292 RESID 29 (L): -1.051 -0.320 0.472 0.583 0.564 -0.363 RESID 30 (T): -5.548 -0.258 -0.103 -0.021 -1.034 -0.527 RESID 31 (S): -3.356 -0.087 0.467 -1.631 0.673 -0.629 RESID 32 (S): 2.437 -0.483 1.720 -0.324 0.832 0.481 RESID 33 (R): 4.053 -0.048 -0.037 -0.349 1.204 -0.279 RESID 34 (C): -1.080 0.526 0.636 -6.833 16.118 -0.420 RESID 35 (E): -0.247 0.149 0.306 0.329 -0.740 0.556 RESID 36 (N): -0.597 0.060 -1.409 0.606 0.134 -0.042 DATA CS_STAT_INFO N RMS: 3.830 ppm Count: 31 Average Difference: 1.380 +/- 3.632 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 39 Average Difference: 0.047 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.863 ppm Count: 35 Average Difference: 0.287 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 1.905 ppm Count: 35 Average Difference: 0.651 +/- 1.817 ppm DATA CS_STAT_INFO CB RMS: 6.821 ppm Count: 31 Average Difference: -2.872 +/- 6.289 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 31 Average Difference: 0.002 +/- 0.481 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 112.237 -3.066 RESID 2 (G): C 173.848 173.848 174.233 -0.385 RESID 2 (G): CA 45.179 45.179 45.346 -0.167 RESID 2 (G): H 8.599 8.599 8.553 0.046 RESID 3 (E): N 120.814 120.814 120.998 -0.184 RESID 3 (E): HA 4.115 4.115 4.520 -0.405 RESID 3 (E): C 175.221 175.221 176.201 -0.980 RESID 3 (E): CA 57.148 57.148 55.306 1.842 RESID 3 (E): CB 29.301 29.301 30.656 -1.355 RESID 3 (E): H 8.477 8.477 7.907 0.570 RESID 4 (C): N 115.823 115.823 117.129 -1.306 RESID 4 (C): HA 4.906 4.906 5.530 -0.624 RESID 4 (C): C 174.789 174.789 175.742 -0.953 RESID 4 (C): CA 54.123 54.123 57.020 -2.897 RESID 4 (C): CB 46.590 46.590 29.258 17.332 RESID 4 (C): H 8.050 8.050 8.325 -0.275 RESID 5 (G): N 105.602 105.602 113.246 -7.644 RESID 5 (G): C 173.331 173.331 173.344 -0.013 RESID 5 (G): CA 47.689 47.689 45.165 2.524 RESID 5 (G): H 8.272 8.272 8.686 -0.414 RESID 6 (D): N 119.525 119.525 120.295 -0.770 RESID 6 (D): HA 5.176 5.176 4.806 0.370 RESID 6 (D): C 174.303 174.303 175.822 -1.519 RESID 6 (D): CA 51.824 51.824 53.140 -1.316 RESID 6 (D): CB 41.453 41.453 42.679 -1.226 RESID 6 (D): H 7.399 7.399 7.894 -0.495 RESID 7 (K): HA 2.390 2.390 3.956 -1.566 RESID 7 (K): C 176.491 176.491 176.189 0.302 RESID 7 (K): CA 57.908 57.908 57.168 0.740 RESID 7 (K): CB 31.315 31.315 31.687 -0.372 RESID 8 (D): N 118.123 118.123 122.391 -4.268 RESID 8 (D): HA 3.973 3.973 4.139 -0.166 RESID 8 (D): C 174.603 174.603 175.158 -0.555 RESID 8 (D): CA 56.600 56.600 55.867 0.733 RESID 8 (D): CB 39.126 39.126 39.858 -0.732 RESID 8 (D): H 8.763 8.763 8.614 0.149 RESID 9 (E): N 119.080 119.080 117.434 1.646 RESID 9 (E): HA 4.467 4.467 4.796 -0.329 RESID 9 (E): C 172.723 172.723 174.065 -1.342 RESID 9 (E): CA 53.456 53.456 53.574 -0.117 RESID 9 (E): CB 27.509 27.509 31.810 -4.301 RESID 9 (E): H 7.842 7.842 7.472 0.370 RESID 10 (P): HA 4.888 4.888 4.593 0.295 RESID 10 (P): C 175.963 175.963 176.710 -0.747 RESID 10 (P): CA 62.124 62.124 63.031 -0.906 RESID 10 (P): CB 32.371 32.371 32.092 0.279 RESID 11 (C): N 117.256 117.256 116.805 0.451 RESID 11 (C): HA 4.394 4.394 5.178 -0.784 RESID 11 (C): C 175.560 175.560 176.014 -0.454 RESID 11 (C): CA 55.442 55.442 56.107 -0.665 RESID 11 (C): CB 40.671 40.671 27.478 13.193 RESID 11 (C): H 7.440 7.440 7.993 -0.553 RESID 12 (C): N 122.475 122.475 123.288 -0.813 RESID 12 (C): HA 4.628 4.628 4.648 -0.020 RESID 12 (C): C 174.330 174.330 175.286 -0.956 RESID 12 (C): CA 53.235 53.235 57.093 -3.858 RESID 12 (C): CB 40.251 40.251 26.280 13.971 RESID 12 (C): H 9.249 9.249 8.735 0.514 RESID 13 (G): N 110.237 110.237 113.250 -3.013 RESID 13 (G): C 173.730 173.730 174.113 -0.383 RESID 13 (G): CA 44.775 44.775 44.743 0.032 RESID 13 (G): H 8.676 8.676 8.450 0.226 RESID 14 (R): N 123.065 123.065 125.470 -2.405 RESID 14 (R): HA 4.669 4.669 4.245 0.424 RESID 14 (R): C 176.773 176.773 176.870 -0.097 RESID 14 (R): CA 53.641 53.641 54.450 -0.809 RESID 14 (R): CB 31.731 31.731 28.724 3.007 RESID 14 (R): H 8.255 8.255 8.045 0.210 RESID 15 (P): HA 4.223 4.223 4.211 0.012 RESID 15 (P): C 176.628 176.628 176.893 -0.265 RESID 15 (P): CA 65.242 65.242 65.275 -0.033 RESID 15 (P): CB 31.726 31.726 31.755 -0.028 RESID 16 (D): N 113.958 113.958 114.773 -0.815 RESID 16 (D): HA 4.374 4.374 4.496 -0.122 RESID 16 (D): C 176.667 176.667 177.110 -0.443 RESID 16 (D): CA 53.356 53.356 54.354 -0.998 RESID 16 (D): CB 39.558 39.558 40.895 -1.337 RESID 16 (D): H 7.732 7.732 8.342 -0.610 RESID 17 (G): N 108.298 108.298 107.851 0.447 RESID 17 (G): C 174.120 174.120 173.359 0.761 RESID 17 (G): CA 44.601 44.601 44.560 0.041 RESID 17 (G): H 8.123 8.123 8.071 0.052 RESID 18 (A): N 123.792 123.792 124.588 -0.796 RESID 18 (A): HA 4.150 4.150 4.360 -0.210 RESID 18 (A): C 176.098 176.098 176.992 -0.894 RESID 18 (A): CA 52.340 52.340 51.808 0.532 RESID 18 (A): CB 19.226 19.226 18.785 0.441 RESID 18 (A): H 7.572 7.572 7.701 -0.129 RESID 19 (K): N 119.628 119.628 126.033 -6.405 RESID 19 (K): HA 5.051 5.051 4.299 0.752 RESID 19 (K): C 176.655 176.655 175.948 0.707 RESID 19 (K): CA 54.505 54.505 55.947 -1.442 RESID 19 (K): CB 35.815 35.815 32.632 3.183 RESID 19 (K): H 7.970 7.970 8.527 -0.557 RESID 20 (V): N 116.531 116.531 126.997 -10.466 RESID 20 (V): HA 4.617 4.617 3.995 0.622 RESID 20 (V): C 174.216 174.216 174.711 -0.495 RESID 20 (V): CA 60.059 60.059 62.722 -2.663 RESID 20 (V): CB 36.562 36.562 31.527 5.035 RESID 20 (V): H 8.757 8.757 7.944 0.813 RESID 21 (C): N 119.357 119.357 126.006 -6.649 RESID 21 (C): HA 4.852 4.852 4.756 0.096 RESID 21 (C): C 172.912 172.912 174.043 -1.131 RESID 21 (C): CA 55.011 55.011 57.657 -2.646 RESID 21 (C): CB 46.324 46.324 30.023 16.301 RESID 21 (C): H 8.386 8.386 8.287 0.099 RESID 22 (N): N 121.561 121.561 122.862 -1.301 RESID 22 (N): HA 4.513 4.513 4.787 -0.274 RESID 22 (N): C 174.084 174.084 174.742 -0.658 RESID 22 (N): CA 52.542 52.542 52.477 0.065 RESID 22 (N): CB 37.943 37.943 39.422 -1.478 RESID 22 (N): H 9.693 9.693 8.683 1.010 RESID 23 (D): N 121.712 121.712 119.094 2.618 RESID 23 (D): HA 4.309 4.309 4.615 -0.306 RESID 23 (D): C 174.448 174.448 175.525 -1.077 RESID 23 (D): CA 53.330 53.330 52.641 0.689 RESID 23 (D): CB 40.200 40.200 40.907 -0.707 RESID 23 (D): H 8.321 8.321 8.486 -0.165 RESID 24 (P): HA 4.365 4.365 4.430 -0.065 RESID 24 (P): C 174.513 174.513 175.884 -1.371 RESID 24 (P): CA 63.625 63.625 62.329 1.296 RESID 24 (P): CB 32.867 32.867 31.679 1.188 RESID 25 (W): N 125.765 125.765 120.567 5.198 RESID 25 (W): HA 4.710 4.710 4.584 0.126 RESID 25 (W): C 174.307 174.307 176.277 -1.970 RESID 25 (W): CA 56.733 56.733 57.129 -0.396 RESID 25 (W): CB 30.051 30.051 29.502 0.549 RESID 25 (W): H 8.334 8.334 7.164 1.170 RESID 26 (V): N 114.147 114.147 123.240 -9.093 RESID 26 (V): HA 4.371 4.371 4.407 -0.036 RESID 26 (V): C 174.295 174.295 175.932 -1.637 RESID 26 (V): CA 59.163 59.163 61.164 -2.001 RESID 26 (V): CB 35.278 35.278 34.404 0.874 RESID 26 (V): H 8.952 8.952 8.518 0.434 RESID 27 (C): N 122.366 122.366 128.280 -5.914 RESID 27 (C): HA 4.365 4.365 4.942 -0.577 RESID 27 (C): C 174.268 174.268 175.099 -0.831 RESID 27 (C): CA 56.656 56.656 58.197 -1.542 RESID 27 (C): CB 39.867 39.867 26.889 12.978 RESID 27 (C): H 8.747 8.747 8.957 -0.210 RESID 28 (I): N 133.803 133.803 129.411 4.392 RESID 28 (I): HA 4.132 4.132 4.262 -0.130 RESID 28 (I): C 177.492 177.492 176.750 0.742 RESID 28 (I): CA 58.495 58.495 60.852 -2.357 RESID 28 (I): CB 34.518 34.518 38.084 -3.566 RESID 28 (I): H 8.763 8.763 8.240 0.523 RESID 29 (L): N 128.360 128.360 127.627 0.733 RESID 29 (L): HA 3.867 3.867 4.184 -0.317 RESID 29 (L): C 179.282 179.282 178.113 1.169 RESID 29 (L): CA 58.044 58.044 58.011 0.033 RESID 29 (L): CB 41.222 41.222 40.842 0.380 RESID 29 (L): H 8.452 8.452 8.698 -0.246 RESID 30 (T): N 108.140 108.140 112.394 -4.254 RESID 30 (T): HA 3.929 3.929 4.154 -0.225 RESID 30 (T): C 175.393 175.393 176.314 -0.921 RESID 30 (T): CA 64.119 64.119 64.667 -0.548 RESID 30 (T): CB 67.994 67.994 68.914 -0.920 RESID 30 (T): H 7.589 7.589 7.943 -0.354 RESID 31 (S): N 112.240 112.240 114.760 -2.520 RESID 31 (S): HA 4.446 4.446 4.547 -0.101 RESID 31 (S): C 174.912 174.912 175.105 -0.193 RESID 31 (S): CA 56.859 56.859 58.361 -1.502 RESID 31 (S): CB 64.760 64.760 64.197 0.563 RESID 31 (S): H 7.002 7.002 8.120 -1.118 RESID 32 (S): N 118.529 118.529 115.200 3.329 RESID 32 (S): HA 3.604 3.604 4.162 -0.558 RESID 32 (S): C 174.998 174.998 173.124 1.874 RESID 32 (S): CA 59.523 59.523 59.932 -0.409 RESID 32 (S): CB 62.111 62.111 61.432 0.679 RESID 32 (S): H 8.558 8.558 8.102 0.456 RESID 33 (R): N 117.830 117.830 116.498 1.332 RESID 33 (R): HA 4.824 4.824 4.835 -0.011 RESID 33 (R): C 175.115 175.115 176.165 -1.050 RESID 33 (R): CA 53.420 53.420 53.916 -0.496 RESID 33 (R): CB 34.536 34.536 33.143 1.393 RESID 33 (R): H 7.215 7.215 7.437 -0.222 RESID 34 (C): N 120.813 120.813 123.104 -2.291 RESID 34 (C): HA 5.060 5.060 4.448 0.612 RESID 34 (C): C 175.041 175.041 174.270 0.771 RESID 34 (C): CA 53.695 53.695 60.358 -6.662 RESID 34 (C): CB 41.109 41.109 24.965 16.144 RESID 34 (C): H 8.284 8.284 8.685 -0.401 RESID 35 (E): N 123.396 123.396 124.331 -0.935 RESID 35 (E): HA 4.755 4.755 4.411 0.344 RESID 35 (E): C 175.069 175.069 174.276 0.793 RESID 35 (E): CA 54.341 54.341 54.707 -0.366 RESID 35 (E): CB 33.163 33.163 31.768 1.395 RESID 35 (E): H 9.226 9.226 8.390 0.836 RESID 36 (N): N 118.081 118.081 117.247 0.834 RESID 36 (N): HA 5.089 5.089 5.178 -0.089 RESID 36 (N): C 172.567 172.567 174.134 -1.567 RESID 36 (N): CA 52.454 52.454 52.855 -0.401 RESID 36 (N): CB 38.398 38.398 38.180 0.218 RESID 36 (N): H 8.540 8.540 8.753 -0.213 N HA C CA CB H RESID 3 (E): -0.184 -0.405 -0.980 1.842 -1.355 0.570 RESID 4 (C): -1.306 -0.624 -0.953 -2.897 17.332 -0.275 RESID 5 (G): -7.644 ----- -0.013 2.524 ----- -0.414 RESID 6 (D): -0.770 0.370 -1.519 -1.316 -1.226 -0.495 RESID 7 (K): ----- -1.566 0.302 0.740 -0.372 ----- RESID 8 (D): -4.268 -0.166 -0.555 0.733 -0.732 0.149 RESID 9 (E): 1.646 -0.329 -1.342 -0.117 -4.301 0.370 RESID 10 (P): ----- 0.295 -0.747 -0.906 0.279 ----- RESID 11 (C): 0.451 -0.784 -0.454 -0.665 13.193 -0.553 RESID 12 (C): -0.813 -0.020 -0.956 -3.858 13.971 0.514 RESID 13 (G): -3.013 ----- -0.383 0.032 ----- 0.226 RESID 14 (R): -2.405 0.424 -0.097 -0.809 3.007 0.210 RESID 15 (P): ----- 0.012 -0.265 -0.033 -0.028 ----- RESID 16 (D): -0.815 -0.122 -0.443 -0.998 -1.337 -0.610 RESID 17 (G): 0.447 ----- 0.761 0.041 ----- 0.052 RESID 18 (A): -0.796 -0.210 -0.894 0.532 0.441 -0.129 RESID 19 (K): -6.405 0.752 0.707 -1.442 3.183 -0.557 RESID 20 (V): -10.466 0.622 -0.495 -2.663 5.035 0.813 RESID 21 (C): -6.649 0.096 -1.131 -2.646 16.301 0.099 RESID 22 (N): -1.301 -0.274 -0.658 0.065 -1.478 1.010 RESID 23 (D): 2.618 -0.306 -1.077 0.689 -0.707 -0.165 RESID 24 (P): ----- -0.065 -1.371 1.296 1.188 ----- RESID 25 (W): 5.198 0.126 -1.970 -0.396 0.549 1.170 RESID 26 (V): -9.093 -0.036 -1.637 -2.001 0.874 0.434 RESID 27 (C): -5.914 -0.577 -0.831 -1.542 12.978 -0.210 RESID 28 (I): 4.392 -0.130 0.742 -2.357 -3.566 0.523 RESID 29 (L): 0.733 -0.317 1.169 0.033 0.380 -0.246 RESID 30 (T): -4.254 -0.225 -0.921 -0.548 -0.920 -0.354 RESID 31 (S): -2.520 -0.101 -0.193 -1.502 0.563 -1.118 RESID 32 (S): 3.329 -0.558 1.874 -0.409 0.679 0.456 RESID 33 (R): 1.332 -0.011 -1.050 -0.496 1.393 -0.222 RESID 34 (C): -2.291 0.612 0.771 -6.662 16.144 -0.401 RESID 35 (E): -0.935 0.344 0.793 -0.366 1.395 0.836 RESID 36 (N): 0.834 -0.089 -1.567 -0.401 0.218 -0.213 DATA CS_STAT_INFO N RMS: 4.097 ppm Count: 31 Average Difference: 1.740 +/- 3.770 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 39 Average Difference: 0.056 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 0.983 ppm Count: 35 Average Difference: 0.451 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 1.830 ppm Count: 35 Average Difference: 0.762 +/- 1.688 ppm DATA CS_STAT_INFO CB RMS: 6.856 ppm Count: 31 Average Difference: -3.003 +/- 6.265 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 31 Average Difference: -0.049 +/- 0.531 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 108.826 0.345 RESID 2 (G): C 173.848 173.848 174.297 -0.449 RESID 2 (G): CA 45.179 45.179 45.371 -0.192 RESID 2 (G): H 8.599 8.599 8.611 -0.012 RESID 3 (E): N 120.814 120.814 118.457 2.357 RESID 3 (E): HA 4.115 4.115 4.574 -0.459 RESID 3 (E): C 175.221 175.221 175.163 0.058 RESID 3 (E): CA 57.148 57.148 55.326 1.822 RESID 3 (E): CB 29.301 29.301 31.476 -2.175 RESID 3 (E): H 8.477 8.477 8.440 0.037 RESID 4 (C): N 115.823 115.823 116.149 -0.326 RESID 4 (C): HA 4.906 4.906 5.157 -0.251 RESID 4 (C): C 174.789 174.789 174.901 -0.112 RESID 4 (C): CA 54.123 54.123 57.441 -3.318 RESID 4 (C): CB 46.590 46.590 29.652 16.938 RESID 4 (C): H 8.050 8.050 8.293 -0.243 RESID 5 (G): N 105.602 105.602 112.138 -6.536 RESID 5 (G): C 173.331 173.331 172.468 0.863 RESID 5 (G): CA 47.689 47.689 45.319 2.370 RESID 5 (G): H 8.272 8.272 8.761 -0.489 RESID 6 (D): N 119.525 119.525 118.503 1.022 RESID 6 (D): HA 5.176 5.176 4.984 0.192 RESID 6 (D): C 174.303 174.303 175.295 -0.992 RESID 6 (D): CA 51.824 51.824 52.254 -0.430 RESID 6 (D): CB 41.453 41.453 44.134 -2.681 RESID 6 (D): H 7.399 7.399 7.789 -0.390 RESID 7 (K): HA 2.390 2.390 3.901 -1.511 RESID 7 (K): C 176.491 176.491 176.195 0.296 RESID 7 (K): CA 57.908 57.908 57.785 0.123 RESID 7 (K): CB 31.315 31.315 32.154 -0.839 RESID 8 (D): N 118.123 118.123 119.069 -0.946 RESID 8 (D): HA 3.973 3.973 4.224 -0.251 RESID 8 (D): C 174.603 174.603 174.992 -0.389 RESID 8 (D): CA 56.600 56.600 56.007 0.593 RESID 8 (D): CB 39.126 39.126 39.594 -0.468 RESID 8 (D): H 8.763 8.763 8.695 0.068 RESID 9 (E): N 119.080 119.080 118.222 0.858 RESID 9 (E): HA 4.467 4.467 4.724 -0.257 RESID 9 (E): C 172.723 172.723 174.300 -1.577 RESID 9 (E): CA 53.456 53.456 53.292 0.164 RESID 9 (E): CB 27.509 27.509 31.008 -3.499 RESID 9 (E): H 7.842 7.842 7.469 0.373 RESID 10 (P): HA 4.888 4.888 4.528 0.360 RESID 10 (P): C 175.963 175.963 176.211 -0.248 RESID 10 (P): CA 62.124 62.124 62.864 -0.740 RESID 10 (P): CB 32.371 32.371 32.096 0.275 RESID 11 (C): N 117.256 117.256 118.887 -1.631 RESID 11 (C): HA 4.394 4.394 5.143 -0.749 RESID 11 (C): C 175.560 175.560 176.012 -0.452 RESID 11 (C): CA 55.442 55.442 56.141 -0.699 RESID 11 (C): CB 40.671 40.671 26.755 13.916 RESID 11 (C): H 7.440 7.440 7.971 -0.531 RESID 12 (C): N 122.475 122.475 123.513 -1.038 RESID 12 (C): HA 4.628 4.628 4.731 -0.103 RESID 12 (C): C 174.330 174.330 175.016 -0.686 RESID 12 (C): CA 53.235 53.235 57.224 -3.989 RESID 12 (C): CB 40.251 40.251 28.145 12.106 RESID 12 (C): H 9.249 9.249 8.605 0.644 RESID 13 (G): N 110.237 110.237 111.141 -0.904 RESID 13 (G): C 173.730 173.730 173.808 -0.078 RESID 13 (G): CA 44.775 44.775 44.399 0.376 RESID 13 (G): H 8.676 8.676 8.491 0.185 RESID 14 (R): N 123.065 123.065 122.328 0.737 RESID 14 (R): HA 4.669 4.669 4.751 -0.082 RESID 14 (R): C 176.773 176.773 175.776 0.997 RESID 14 (R): CA 53.641 53.641 52.857 0.784 RESID 14 (R): CB 31.731 31.731 30.819 0.912 RESID 14 (R): H 8.255 8.255 8.168 0.087 RESID 15 (P): HA 4.223 4.223 4.256 -0.033 RESID 15 (P): C 176.628 176.628 176.463 0.165 RESID 15 (P): CA 65.242 65.242 65.057 0.185 RESID 15 (P): CB 31.726 31.726 31.236 0.490 RESID 16 (D): N 113.958 113.958 117.713 -3.755 RESID 16 (D): HA 4.374 4.374 4.476 -0.102 RESID 16 (D): C 176.667 176.667 177.078 -0.411 RESID 16 (D): CA 53.356 53.356 54.165 -0.809 RESID 16 (D): CB 39.558 39.558 40.438 -0.880 RESID 16 (D): H 7.732 7.732 8.067 -0.335 RESID 17 (G): N 108.298 108.298 109.264 -0.966 RESID 17 (G): C 174.120 174.120 173.240 0.880 RESID 17 (G): CA 44.601 44.601 44.750 -0.149 RESID 17 (G): H 8.123 8.123 7.853 0.270 RESID 18 (A): N 123.792 123.792 122.230 1.562 RESID 18 (A): HA 4.150 4.150 4.615 -0.465 RESID 18 (A): C 176.098 176.098 176.279 -0.181 RESID 18 (A): CA 52.340 52.340 51.059 1.282 RESID 18 (A): CB 19.226 19.226 20.991 -1.765 RESID 18 (A): H 7.572 7.572 7.585 -0.013 RESID 19 (K): N 119.628 119.628 122.836 -3.208 RESID 19 (K): HA 5.051 5.051 4.361 0.690 RESID 19 (K): C 176.655 176.655 176.183 0.472 RESID 19 (K): CA 54.505 54.505 55.191 -0.686 RESID 19 (K): CB 35.815 35.815 32.624 3.191 RESID 19 (K): H 7.970 7.970 8.517 -0.547 RESID 20 (V): N 116.531 116.531 126.819 -10.288 RESID 20 (V): HA 4.617 4.617 3.972 0.645 RESID 20 (V): C 174.216 174.216 174.326 -0.110 RESID 20 (V): CA 60.059 60.059 62.908 -2.849 RESID 20 (V): CB 36.562 36.562 31.241 5.321 RESID 20 (V): H 8.757 8.757 8.344 0.413 RESID 21 (C): N 119.357 119.357 125.877 -6.520 RESID 21 (C): HA 4.852 4.852 4.748 0.104 RESID 21 (C): C 172.912 172.912 173.594 -0.682 RESID 21 (C): CA 55.011 55.011 57.791 -2.780 RESID 21 (C): CB 46.324 46.324 30.710 15.614 RESID 21 (C): H 8.386 8.386 8.109 0.277 RESID 22 (N): N 121.561 121.561 122.545 -0.984 RESID 22 (N): HA 4.513 4.513 4.773 -0.260 RESID 22 (N): C 174.084 174.084 174.821 -0.737 RESID 22 (N): CA 52.542 52.542 52.415 0.127 RESID 22 (N): CB 37.943 37.943 39.372 -1.429 RESID 22 (N): H 9.693 9.693 8.749 0.944 RESID 23 (D): N 121.712 121.712 119.530 2.182 RESID 23 (D): HA 4.309 4.309 4.593 -0.284 RESID 23 (D): C 174.448 174.448 175.681 -1.233 RESID 23 (D): CA 53.330 53.330 52.847 0.483 RESID 23 (D): CB 40.200 40.200 40.843 -0.643 RESID 23 (D): H 8.321 8.321 8.557 -0.236 RESID 24 (P): HA 4.365 4.365 4.403 -0.038 RESID 24 (P): C 174.513 174.513 175.504 -0.991 RESID 24 (P): CA 63.625 63.625 62.083 1.542 RESID 24 (P): CB 32.867 32.867 31.387 1.480 RESID 25 (W): N 125.765 125.765 120.817 4.948 RESID 25 (W): HA 4.710 4.710 4.705 0.005 RESID 25 (W): C 174.307 174.307 176.404 -2.097 RESID 25 (W): CA 56.733 56.733 56.718 0.015 RESID 25 (W): CB 30.051 30.051 30.043 0.008 RESID 25 (W): H 8.334 8.334 7.312 1.022 RESID 26 (V): N 114.147 114.147 116.623 -2.476 RESID 26 (V): HA 4.371 4.371 4.709 -0.338 RESID 26 (V): C 174.295 174.295 175.358 -1.063 RESID 26 (V): CA 59.163 59.163 59.553 -0.390 RESID 26 (V): CB 35.278 35.278 35.662 -0.384 RESID 26 (V): H 8.952 8.952 8.487 0.465 RESID 27 (C): N 122.366 122.366 123.642 -1.276 RESID 27 (C): HA 4.365 4.365 5.036 -0.671 RESID 27 (C): C 174.268 174.268 175.360 -1.092 RESID 27 (C): CA 56.656 56.656 58.344 -1.688 RESID 27 (C): CB 39.867 39.867 26.941 12.926 RESID 27 (C): H 8.747 8.747 8.716 0.031 RESID 28 (I): N 133.803 133.803 129.863 3.940 RESID 28 (I): HA 4.132 4.132 4.280 -0.148 RESID 28 (I): C 177.492 177.492 176.142 1.350 RESID 28 (I): CA 58.495 58.495 59.983 -1.488 RESID 28 (I): CB 34.518 34.518 38.900 -4.382 RESID 28 (I): H 8.763 8.763 8.358 0.405 RESID 29 (L): N 128.360 128.360 129.453 -1.093 RESID 29 (L): HA 3.867 3.867 4.169 -0.302 RESID 29 (L): C 179.282 179.282 178.269 1.013 RESID 29 (L): CA 58.044 58.044 57.584 0.459 RESID 29 (L): CB 41.222 41.222 40.505 0.717 RESID 29 (L): H 8.452 8.452 8.893 -0.441 RESID 30 (T): N 108.140 108.140 113.877 -5.737 RESID 30 (T): HA 3.929 3.929 4.115 -0.186 RESID 30 (T): C 175.393 175.393 175.293 0.100 RESID 30 (T): CA 64.119 64.119 64.634 -0.515 RESID 30 (T): CB 67.994 67.994 68.900 -0.906 RESID 30 (T): H 7.589 7.589 8.355 -0.766 RESID 31 (S): N 112.240 112.240 116.111 -3.871 RESID 31 (S): HA 4.446 4.446 4.544 -0.098 RESID 31 (S): C 174.912 174.912 174.998 -0.086 RESID 31 (S): CA 56.859 56.859 58.620 -1.761 RESID 31 (S): CB 64.760 64.760 64.050 0.710 RESID 31 (S): H 7.002 7.002 7.713 -0.711 RESID 32 (S): N 118.529 118.529 114.553 3.976 RESID 32 (S): HA 3.604 3.604 4.102 -0.498 RESID 32 (S): C 174.998 174.998 173.278 1.720 RESID 32 (S): CA 59.523 59.523 60.027 -0.504 RESID 32 (S): CB 62.111 62.111 61.362 0.749 RESID 32 (S): H 8.558 8.558 7.958 0.600 RESID 33 (R): N 117.830 117.830 114.720 3.110 RESID 33 (R): HA 4.824 4.824 4.977 -0.153 RESID 33 (R): C 175.115 175.115 175.216 -0.101 RESID 33 (R): CA 53.420 53.420 53.916 -0.496 RESID 33 (R): CB 34.536 34.536 33.446 1.090 RESID 33 (R): H 7.215 7.215 7.395 -0.180 RESID 34 (C): N 120.813 120.813 121.302 -0.489 RESID 34 (C): HA 5.060 5.060 4.561 0.499 RESID 34 (C): C 175.041 175.041 174.362 0.679 RESID 34 (C): CA 53.695 53.695 60.154 -6.459 RESID 34 (C): CB 41.109 41.109 25.638 15.471 RESID 34 (C): H 8.284 8.284 8.558 -0.274 RESID 35 (E): N 123.396 123.396 123.345 0.051 RESID 35 (E): HA 4.755 4.755 4.593 0.162 RESID 35 (E): C 175.069 175.069 174.521 0.548 RESID 35 (E): CA 54.341 54.341 54.895 -0.554 RESID 35 (E): CB 33.163 33.163 34.505 -1.342 RESID 35 (E): H 9.226 9.226 8.827 0.399 RESID 36 (N): N 118.081 118.081 118.011 0.070 RESID 36 (N): HA 5.089 5.089 5.200 -0.111 RESID 36 (N): C 172.567 172.567 174.048 -1.481 RESID 36 (N): CA 52.454 52.454 52.414 0.040 RESID 36 (N): CB 38.398 38.398 38.249 0.149 RESID 36 (N): H 8.540 8.540 8.771 -0.231 N HA C CA CB H RESID 3 (E): 2.357 -0.459 0.058 1.822 -2.175 0.037 RESID 4 (C): -0.326 -0.251 -0.112 -3.318 16.938 -0.243 RESID 5 (G): -6.536 ----- 0.863 2.370 ----- -0.489 RESID 6 (D): 1.022 0.192 -0.992 -0.430 -2.681 -0.390 RESID 7 (K): ----- -1.511 0.296 0.123 -0.839 ----- RESID 8 (D): -0.946 -0.251 -0.389 0.593 -0.468 0.068 RESID 9 (E): 0.858 -0.257 -1.577 0.164 -3.499 0.373 RESID 10 (P): ----- 0.360 -0.248 -0.740 0.275 ----- RESID 11 (C): -1.631 -0.749 -0.452 -0.699 13.916 -0.531 RESID 12 (C): -1.038 -0.103 -0.686 -3.989 12.106 0.644 RESID 13 (G): -0.904 ----- -0.078 0.376 ----- 0.185 RESID 14 (R): 0.737 -0.082 0.997 0.784 0.912 0.087 RESID 15 (P): ----- -0.033 0.165 0.185 0.490 ----- RESID 16 (D): -3.755 -0.102 -0.411 -0.809 -0.880 -0.335 RESID 17 (G): -0.966 ----- 0.880 -0.149 ----- 0.270 RESID 18 (A): 1.562 -0.465 -0.181 1.282 -1.765 -0.013 RESID 19 (K): -3.208 0.690 0.472 -0.686 3.191 -0.547 RESID 20 (V): -10.288 0.645 -0.110 -2.849 5.321 0.413 RESID 21 (C): -6.520 0.104 -0.682 -2.780 15.614 0.277 RESID 22 (N): -0.984 -0.260 -0.737 0.127 -1.429 0.944 RESID 23 (D): 2.182 -0.284 -1.233 0.483 -0.643 -0.236 RESID 24 (P): ----- -0.038 -0.991 1.542 1.480 ----- RESID 25 (W): 4.948 0.005 -2.097 0.015 0.008 1.022 RESID 26 (V): -2.476 -0.338 -1.063 -0.390 -0.384 0.465 RESID 27 (C): -1.276 -0.671 -1.092 -1.688 12.926 0.031 RESID 28 (I): 3.940 -0.148 1.350 -1.488 -4.382 0.405 RESID 29 (L): -1.093 -0.302 1.013 0.459 0.717 -0.441 RESID 30 (T): -5.737 -0.186 0.100 -0.515 -0.906 -0.766 RESID 31 (S): -3.871 -0.098 -0.086 -1.761 0.710 -0.711 RESID 32 (S): 3.976 -0.498 1.720 -0.504 0.749 0.600 RESID 33 (R): 3.110 -0.153 -0.101 -0.496 1.090 -0.180 RESID 34 (C): -0.489 0.499 0.679 -6.459 15.471 -0.274 RESID 35 (E): 0.051 0.162 0.548 -0.554 -1.342 0.399 RESID 36 (N): 0.070 -0.111 -1.481 0.040 0.149 -0.231 DATA CS_STAT_INFO N RMS: 3.411 ppm Count: 31 Average Difference: 0.867 +/- 3.354 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 39 Average Difference: 0.116 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 35 Average Difference: 0.174 +/- 0.868 ppm DATA CS_STAT_INFO CA RMS: 1.780 ppm Count: 35 Average Difference: 0.575 +/- 1.709 ppm DATA CS_STAT_INFO CB RMS: 6.661 ppm Count: 31 Average Difference: -2.602 +/- 6.233 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 31 Average Difference: -0.027 +/- 0.461 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 109.172 -0.001 RESID 2 (G): C 173.848 173.848 174.254 -0.406 RESID 2 (G): CA 45.179 45.179 45.691 -0.512 RESID 2 (G): H 8.599 8.599 8.663 -0.064 RESID 3 (E): N 120.814 120.814 118.131 2.683 RESID 3 (E): HA 4.115 4.115 4.893 -0.778 RESID 3 (E): C 175.221 175.221 175.117 0.104 RESID 3 (E): CA 57.148 57.148 54.956 2.192 RESID 3 (E): CB 29.301 29.301 32.294 -2.994 RESID 3 (E): H 8.477 8.477 7.946 0.531 RESID 4 (C): N 115.823 115.823 115.331 0.492 RESID 4 (C): HA 4.906 4.906 5.116 -0.210 RESID 4 (C): C 174.789 174.789 174.732 0.057 RESID 4 (C): CA 54.123 54.123 57.696 -3.573 RESID 4 (C): CB 46.590 46.590 29.973 16.617 RESID 4 (C): H 8.050 8.050 8.438 -0.388 RESID 5 (G): N 105.602 105.602 112.819 -7.217 RESID 5 (G): C 173.331 173.331 172.938 0.393 RESID 5 (G): CA 47.689 47.689 45.389 2.300 RESID 5 (G): H 8.272 8.272 8.729 -0.457 RESID 6 (D): N 119.525 119.525 117.898 1.627 RESID 6 (D): HA 5.176 5.176 4.876 0.300 RESID 6 (D): C 174.303 174.303 174.577 -0.274 RESID 6 (D): CA 51.824 51.824 52.496 -0.672 RESID 6 (D): CB 41.453 41.453 42.916 -1.464 RESID 6 (D): H 7.399 7.399 7.686 -0.287 RESID 7 (K): HA 2.390 2.390 3.772 -1.382 RESID 7 (K): C 176.491 176.491 176.677 -0.186 RESID 7 (K): CA 57.908 57.908 57.240 0.667 RESID 7 (K): CB 31.315 31.315 31.721 -0.406 RESID 8 (D): N 118.123 118.123 121.526 -3.403 RESID 8 (D): HA 3.973 3.973 4.219 -0.246 RESID 8 (D): C 174.603 174.603 174.717 -0.114 RESID 8 (D): CA 56.600 56.600 55.870 0.730 RESID 8 (D): CB 39.126 39.126 40.280 -1.154 RESID 8 (D): H 8.763 8.763 8.226 0.537 RESID 9 (E): N 119.080 119.080 118.602 0.478 RESID 9 (E): HA 4.467 4.467 4.822 -0.355 RESID 9 (E): C 172.723 172.723 174.029 -1.306 RESID 9 (E): CA 53.456 53.456 52.667 0.789 RESID 9 (E): CB 27.509 27.509 31.882 -4.373 RESID 9 (E): H 7.842 7.842 7.492 0.350 RESID 10 (P): HA 4.888 4.888 4.567 0.321 RESID 10 (P): C 175.963 175.963 176.395 -0.432 RESID 10 (P): CA 62.124 62.124 62.958 -0.834 RESID 10 (P): CB 32.371 32.371 31.649 0.722 RESID 11 (C): N 117.256 117.256 119.533 -2.277 RESID 11 (C): HA 4.394 4.394 4.978 -0.584 RESID 11 (C): C 175.560 175.560 176.007 -0.447 RESID 11 (C): CA 55.442 55.442 56.719 -1.277 RESID 11 (C): CB 40.671 40.671 26.837 13.834 RESID 11 (C): H 7.440 7.440 7.881 -0.441 RESID 12 (C): N 122.475 122.475 123.913 -1.438 RESID 12 (C): HA 4.628 4.628 4.619 0.009 RESID 12 (C): C 174.330 174.330 175.225 -0.895 RESID 12 (C): CA 53.235 53.235 57.364 -4.129 RESID 12 (C): CB 40.251 40.251 27.961 12.290 RESID 12 (C): H 9.249 9.249 8.555 0.694 RESID 13 (G): N 110.237 110.237 111.133 -0.896 RESID 13 (G): C 173.730 173.730 174.316 -0.586 RESID 13 (G): CA 44.775 44.775 44.776 -0.001 RESID 13 (G): H 8.676 8.676 8.449 0.227 RESID 14 (R): N 123.065 123.065 125.671 -2.606 RESID 14 (R): HA 4.669 4.669 4.355 0.314 RESID 14 (R): C 176.773 176.773 175.854 0.919 RESID 14 (R): CA 53.641 53.641 54.420 -0.779 RESID 14 (R): CB 31.731 31.731 29.471 2.260 RESID 14 (R): H 8.255 8.255 8.239 0.016 RESID 15 (P): HA 4.223 4.223 4.313 -0.090 RESID 15 (P): C 176.628 176.628 176.972 -0.344 RESID 15 (P): CA 65.242 65.242 64.454 0.788 RESID 15 (P): CB 31.726 31.726 31.806 -0.080 RESID 16 (D): N 113.958 113.958 115.076 -1.118 RESID 16 (D): HA 4.374 4.374 4.525 -0.151 RESID 16 (D): C 176.667 176.667 176.936 -0.269 RESID 16 (D): CA 53.356 53.356 54.316 -0.961 RESID 16 (D): CB 39.558 39.558 40.431 -0.874 RESID 16 (D): H 7.732 7.732 8.353 -0.621 RESID 17 (G): N 108.298 108.298 105.861 2.437 RESID 17 (G): C 174.120 174.120 174.017 0.103 RESID 17 (G): CA 44.601 44.601 44.530 0.071 RESID 17 (G): H 8.123 8.123 7.560 0.563 RESID 18 (A): N 123.792 123.792 122.480 1.312 RESID 18 (A): HA 4.150 4.150 4.499 -0.349 RESID 18 (A): C 176.098 176.098 176.382 -0.284 RESID 18 (A): CA 52.340 52.340 51.374 0.966 RESID 18 (A): CB 19.226 19.226 20.239 -1.013 RESID 18 (A): H 7.572 7.572 7.868 -0.296 RESID 19 (K): N 119.628 119.628 120.313 -0.685 RESID 19 (K): HA 5.051 5.051 4.425 0.626 RESID 19 (K): C 176.655 176.655 176.183 0.472 RESID 19 (K): CA 54.505 54.505 54.521 -0.016 RESID 19 (K): CB 35.815 35.815 32.975 2.840 RESID 19 (K): H 7.970 7.970 8.340 -0.370 RESID 20 (V): N 116.531 116.531 126.162 -9.631 RESID 20 (V): HA 4.617 4.617 4.033 0.584 RESID 20 (V): C 174.216 174.216 174.528 -0.312 RESID 20 (V): CA 60.059 60.059 62.413 -2.354 RESID 20 (V): CB 36.562 36.562 30.788 5.774 RESID 20 (V): H 8.757 8.757 8.386 0.371 RESID 21 (C): N 119.357 119.357 123.478 -4.121 RESID 21 (C): HA 4.852 4.852 4.719 0.133 RESID 21 (C): C 172.912 172.912 173.520 -0.608 RESID 21 (C): CA 55.011 55.011 57.985 -2.974 RESID 21 (C): CB 46.324 46.324 30.637 15.687 RESID 21 (C): H 8.386 8.386 8.097 0.289 RESID 22 (N): N 121.561 121.561 120.876 0.685 RESID 22 (N): HA 4.513 4.513 4.759 -0.246 RESID 22 (N): C 174.084 174.084 174.901 -0.817 RESID 22 (N): CA 52.542 52.542 52.549 -0.007 RESID 22 (N): CB 37.943 37.943 39.358 -1.415 RESID 22 (N): H 9.693 9.693 8.411 1.282 RESID 23 (D): N 121.712 121.712 118.580 3.132 RESID 23 (D): HA 4.309 4.309 4.639 -0.330 RESID 23 (D): C 174.448 174.448 175.719 -1.271 RESID 23 (D): CA 53.330 53.330 52.619 0.711 RESID 23 (D): CB 40.200 40.200 41.264 -1.064 RESID 23 (D): H 8.321 8.321 8.536 -0.215 RESID 24 (P): HA 4.365 4.365 4.450 -0.085 RESID 24 (P): C 174.513 174.513 175.626 -1.113 RESID 24 (P): CA 63.625 63.625 61.891 1.734 RESID 24 (P): CB 32.867 32.867 31.394 1.473 RESID 25 (W): N 125.765 125.765 120.165 5.600 RESID 25 (W): HA 4.710 4.710 4.654 0.056 RESID 25 (W): C 174.307 174.307 176.308 -2.001 RESID 25 (W): CA 56.733 56.733 57.090 -0.357 RESID 25 (W): CB 30.051 30.051 29.608 0.443 RESID 25 (W): H 8.334 8.334 7.206 1.128 RESID 26 (V): N 114.147 114.147 122.325 -8.178 RESID 26 (V): HA 4.371 4.371 4.412 -0.041 RESID 26 (V): C 174.295 174.295 175.148 -0.853 RESID 26 (V): CA 59.163 59.163 60.517 -1.354 RESID 26 (V): CB 35.278 35.278 35.509 -0.231 RESID 26 (V): H 8.952 8.952 8.724 0.228 RESID 27 (C): N 122.366 122.366 126.454 -4.088 RESID 27 (C): HA 4.365 4.365 4.667 -0.302 RESID 27 (C): C 174.268 174.268 175.512 -1.244 RESID 27 (C): CA 56.656 56.656 58.645 -1.989 RESID 27 (C): CB 39.867 39.867 26.232 13.635 RESID 27 (C): H 8.747 8.747 8.777 -0.030 RESID 28 (I): N 133.803 133.803 130.773 3.030 RESID 28 (I): HA 4.132 4.132 4.129 0.003 RESID 28 (I): C 177.492 177.492 176.592 0.900 RESID 28 (I): CA 58.495 58.495 60.957 -2.462 RESID 28 (I): CB 34.518 34.518 38.484 -3.966 RESID 28 (I): H 8.763 8.763 8.292 0.471 RESID 29 (L): N 128.360 128.360 130.306 -1.946 RESID 29 (L): HA 3.867 3.867 4.126 -0.259 RESID 29 (L): C 179.282 179.282 177.960 1.322 RESID 29 (L): CA 58.044 58.044 57.397 0.647 RESID 29 (L): CB 41.222 41.222 40.207 1.015 RESID 29 (L): H 8.452 8.452 8.897 -0.445 RESID 30 (T): N 108.140 108.140 114.223 -6.083 RESID 30 (T): HA 3.929 3.929 4.154 -0.225 RESID 30 (T): C 175.393 175.393 175.621 -0.228 RESID 30 (T): CA 64.119 64.119 64.737 -0.618 RESID 30 (T): CB 67.994 67.994 68.874 -0.880 RESID 30 (T): H 7.589 7.589 8.257 -0.668 RESID 31 (S): N 112.240 112.240 115.965 -3.725 RESID 31 (S): HA 4.446 4.446 4.524 -0.078 RESID 31 (S): C 174.912 174.912 174.747 0.165 RESID 31 (S): CA 56.859 56.859 58.845 -1.986 RESID 31 (S): CB 64.760 64.760 63.754 1.006 RESID 31 (S): H 7.002 7.002 7.725 -0.723 RESID 32 (S): N 118.529 118.529 115.116 3.413 RESID 32 (S): HA 3.604 3.604 4.048 -0.444 RESID 32 (S): C 174.998 174.998 173.299 1.699 RESID 32 (S): CA 59.523 59.523 59.875 -0.352 RESID 32 (S): CB 62.111 62.111 61.251 0.860 RESID 32 (S): H 8.558 8.558 8.432 0.126 RESID 33 (R): N 117.830 117.830 113.879 3.951 RESID 33 (R): HA 4.824 4.824 4.951 -0.127 RESID 33 (R): C 175.115 175.115 175.107 0.008 RESID 33 (R): CA 53.420 53.420 53.982 -0.562 RESID 33 (R): CB 34.536 34.536 33.434 1.102 RESID 33 (R): H 7.215 7.215 7.432 -0.217 RESID 34 (C): N 120.813 120.813 122.813 -2.000 RESID 34 (C): HA 5.060 5.060 4.916 0.144 RESID 34 (C): C 175.041 175.041 174.855 0.186 RESID 34 (C): CA 53.695 53.695 59.332 -5.637 RESID 34 (C): CB 41.109 41.109 24.687 16.422 RESID 34 (C): H 8.284 8.284 8.733 -0.449 RESID 35 (E): N 123.396 123.396 124.722 -1.326 RESID 35 (E): HA 4.755 4.755 4.688 0.067 RESID 35 (E): C 175.069 175.069 175.416 -0.347 RESID 35 (E): CA 54.341 54.341 54.701 -0.360 RESID 35 (E): CB 33.163 33.163 33.794 -0.631 RESID 35 (E): H 9.226 9.226 8.523 0.703 RESID 36 (N): N 118.081 118.081 117.998 0.083 RESID 36 (N): HA 5.089 5.089 5.083 0.006 RESID 36 (N): C 172.567 172.567 173.785 -1.218 RESID 36 (N): CA 52.454 52.454 52.316 0.138 RESID 36 (N): CB 38.398 38.398 38.402 -0.004 RESID 36 (N): H 8.540 8.540 8.892 -0.352 N HA C CA CB H RESID 3 (E): 2.683 -0.778 0.104 2.192 -2.994 0.531 RESID 4 (C): 0.492 -0.210 0.057 -3.573 16.617 -0.388 RESID 5 (G): -7.217 ----- 0.393 2.300 ----- -0.457 RESID 6 (D): 1.627 0.300 -0.274 -0.672 -1.464 -0.287 RESID 7 (K): ----- -1.382 -0.186 0.667 -0.406 ----- RESID 8 (D): -3.403 -0.246 -0.114 0.730 -1.154 0.537 RESID 9 (E): 0.478 -0.355 -1.306 0.789 -4.373 0.350 RESID 10 (P): ----- 0.321 -0.432 -0.834 0.722 ----- RESID 11 (C): -2.277 -0.584 -0.447 -1.277 13.834 -0.441 RESID 12 (C): -1.438 0.009 -0.895 -4.129 12.290 0.694 RESID 13 (G): -0.896 ----- -0.586 -0.001 ----- 0.227 RESID 14 (R): -2.606 0.314 0.919 -0.779 2.260 0.016 RESID 15 (P): ----- -0.090 -0.344 0.788 -0.080 ----- RESID 16 (D): -1.118 -0.151 -0.269 -0.961 -0.874 -0.621 RESID 17 (G): 2.437 ----- 0.103 0.071 ----- 0.563 RESID 18 (A): 1.312 -0.349 -0.284 0.966 -1.013 -0.296 RESID 19 (K): -0.685 0.626 0.472 -0.016 2.840 -0.370 RESID 20 (V): -9.631 0.584 -0.312 -2.354 5.774 0.371 RESID 21 (C): -4.121 0.133 -0.608 -2.974 15.687 0.289 RESID 22 (N): 0.685 -0.246 -0.817 -0.007 -1.415 1.282 RESID 23 (D): 3.132 -0.330 -1.271 0.711 -1.064 -0.215 RESID 24 (P): ----- -0.085 -1.113 1.734 1.473 ----- RESID 25 (W): 5.600 0.056 -2.001 -0.357 0.443 1.128 RESID 26 (V): -8.178 -0.041 -0.853 -1.354 -0.231 0.228 RESID 27 (C): -4.088 -0.302 -1.244 -1.989 13.635 -0.030 RESID 28 (I): 3.030 0.003 0.900 -2.462 -3.966 0.471 RESID 29 (L): -1.946 -0.259 1.322 0.647 1.015 -0.445 RESID 30 (T): -6.083 -0.225 -0.228 -0.618 -0.880 -0.668 RESID 31 (S): -3.725 -0.078 0.165 -1.986 1.006 -0.723 RESID 32 (S): 3.413 -0.444 1.699 -0.352 0.860 0.126 RESID 33 (R): 3.951 -0.127 0.008 -0.562 1.102 -0.217 RESID 34 (C): -2.000 0.144 0.186 -5.637 16.422 -0.449 RESID 35 (E): -1.326 0.067 -0.347 -0.360 -0.631 0.703 RESID 36 (N): 0.083 0.006 -1.218 0.138 -0.004 -0.352 DATA CS_STAT_INFO N RMS: 3.725 ppm Count: 31 Average Difference: 1.026 +/- 3.640 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 39 Average Difference: 0.061 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.801 ppm Count: 35 Average Difference: 0.264 +/- 0.768 ppm DATA CS_STAT_INFO CA RMS: 1.810 ppm Count: 35 Average Difference: 0.629 +/- 1.721 ppm DATA CS_STAT_INFO CB RMS: 6.785 ppm Count: 31 Average Difference: -2.756 +/- 6.303 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 31 Average Difference: -0.048 +/- 0.524 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 110.684 -1.513 RESID 2 (G): C 173.848 173.848 174.478 -0.630 RESID 2 (G): CA 45.179 45.179 45.794 -0.615 RESID 2 (G): H 8.599 8.599 8.863 -0.264 RESID 3 (E): N 120.814 120.814 118.218 2.596 RESID 3 (E): HA 4.115 4.115 4.648 -0.533 RESID 3 (E): C 175.221 175.221 175.134 0.087 RESID 3 (E): CA 57.148 57.148 55.251 1.897 RESID 3 (E): CB 29.301 29.301 31.786 -2.485 RESID 3 (E): H 8.477 8.477 7.963 0.514 RESID 4 (C): N 115.823 115.823 115.142 0.681 RESID 4 (C): HA 4.906 4.906 4.946 -0.040 RESID 4 (C): C 174.789 174.789 175.253 -0.464 RESID 4 (C): CA 54.123 54.123 57.486 -3.363 RESID 4 (C): CB 46.590 46.590 30.039 16.551 RESID 4 (C): H 8.050 8.050 8.227 -0.177 RESID 5 (G): N 105.602 105.602 112.275 -6.673 RESID 5 (G): C 173.331 173.331 173.029 0.302 RESID 5 (G): CA 47.689 47.689 45.482 2.207 RESID 5 (G): H 8.272 8.272 8.714 -0.442 RESID 6 (D): N 119.525 119.525 118.855 0.670 RESID 6 (D): HA 5.176 5.176 4.994 0.182 RESID 6 (D): C 174.303 174.303 175.379 -1.076 RESID 6 (D): CA 51.824 51.824 52.328 -0.504 RESID 6 (D): CB 41.453 41.453 43.691 -2.238 RESID 6 (D): H 7.399 7.399 7.885 -0.486 RESID 7 (K): HA 2.390 2.390 3.480 -1.090 RESID 7 (K): C 176.491 176.491 176.334 0.157 RESID 7 (K): CA 57.908 57.908 56.932 0.976 RESID 7 (K): CB 31.315 31.315 31.256 0.059 RESID 8 (D): N 118.123 118.123 121.160 -3.037 RESID 8 (D): HA 3.973 3.973 4.084 -0.111 RESID 8 (D): C 174.603 174.603 175.398 -0.795 RESID 8 (D): CA 56.600 56.600 55.399 1.201 RESID 8 (D): CB 39.126 39.126 39.600 -0.474 RESID 8 (D): H 8.763 8.763 8.267 0.496 RESID 9 (E): N 119.080 119.080 119.482 -0.402 RESID 9 (E): HA 4.467 4.467 4.762 -0.295 RESID 9 (E): C 172.723 172.723 174.329 -1.606 RESID 9 (E): CA 53.456 53.456 52.618 0.838 RESID 9 (E): CB 27.509 27.509 31.728 -4.219 RESID 9 (E): H 7.842 7.842 7.787 0.055 RESID 10 (P): HA 4.888 4.888 4.611 0.277 RESID 10 (P): C 175.963 175.963 176.885 -0.922 RESID 10 (P): CA 62.124 62.124 62.733 -0.609 RESID 10 (P): CB 32.371 32.371 31.886 0.485 RESID 11 (C): N 117.256 117.256 119.818 -2.562 RESID 11 (C): HA 4.394 4.394 4.796 -0.402 RESID 11 (C): C 175.560 175.560 175.748 -0.188 RESID 11 (C): CA 55.442 55.442 57.208 -1.766 RESID 11 (C): CB 40.671 40.671 26.794 13.877 RESID 11 (C): H 7.440 7.440 8.090 -0.650 RESID 12 (C): N 122.475 122.475 123.515 -1.040 RESID 12 (C): HA 4.628 4.628 4.746 -0.118 RESID 12 (C): C 174.330 174.330 175.272 -0.942 RESID 12 (C): CA 53.235 53.235 57.510 -4.275 RESID 12 (C): CB 40.251 40.251 28.317 11.934 RESID 12 (C): H 9.249 9.249 8.591 0.658 RESID 13 (G): N 110.237 110.237 109.466 0.771 RESID 13 (G): C 173.730 173.730 174.177 -0.447 RESID 13 (G): CA 44.775 44.775 44.429 0.346 RESID 13 (G): H 8.676 8.676 8.285 0.391 RESID 14 (R): N 123.065 123.065 125.009 -1.944 RESID 14 (R): HA 4.669 4.669 4.373 0.296 RESID 14 (R): C 176.773 176.773 176.005 0.768 RESID 14 (R): CA 53.641 53.641 53.901 -0.260 RESID 14 (R): CB 31.731 31.731 29.514 2.217 RESID 14 (R): H 8.255 8.255 8.124 0.131 RESID 15 (P): HA 4.223 4.223 4.289 -0.066 RESID 15 (P): C 176.628 176.628 177.097 -0.469 RESID 15 (P): CA 65.242 65.242 64.607 0.635 RESID 15 (P): CB 31.726 31.726 31.794 -0.068 RESID 16 (D): N 113.958 113.958 114.693 -0.735 RESID 16 (D): HA 4.374 4.374 4.519 -0.145 RESID 16 (D): C 176.667 176.667 177.022 -0.355 RESID 16 (D): CA 53.356 53.356 54.355 -0.999 RESID 16 (D): CB 39.558 39.558 40.566 -1.008 RESID 16 (D): H 7.732 7.732 8.396 -0.664 RESID 17 (G): N 108.298 108.298 105.905 2.393 RESID 17 (G): C 174.120 174.120 173.916 0.204 RESID 17 (G): CA 44.601 44.601 44.504 0.097 RESID 17 (G): H 8.123 8.123 7.634 0.489 RESID 18 (A): N 123.792 123.792 124.928 -1.136 RESID 18 (A): HA 4.150 4.150 4.306 -0.156 RESID 18 (A): C 176.098 176.098 177.169 -1.071 RESID 18 (A): CA 52.340 52.340 51.976 0.364 RESID 18 (A): CB 19.226 19.226 19.251 -0.025 RESID 18 (A): H 7.572 7.572 7.849 -0.277 RESID 19 (K): N 119.628 119.628 125.868 -6.240 RESID 19 (K): HA 5.051 5.051 4.367 0.684 RESID 19 (K): C 176.655 176.655 176.009 0.646 RESID 19 (K): CA 54.505 54.505 56.278 -1.773 RESID 19 (K): CB 35.815 35.815 32.241 3.574 RESID 19 (K): H 7.970 7.970 8.562 -0.592 RESID 20 (V): N 116.531 116.531 127.191 -10.660 RESID 20 (V): HA 4.617 4.617 3.991 0.626 RESID 20 (V): C 174.216 174.216 174.515 -0.299 RESID 20 (V): CA 60.059 60.059 63.047 -2.988 RESID 20 (V): CB 36.562 36.562 31.828 4.734 RESID 20 (V): H 8.757 8.757 8.628 0.129 RESID 21 (C): N 119.357 119.357 125.321 -5.964 RESID 21 (C): HA 4.852 4.852 4.944 -0.092 RESID 21 (C): C 172.912 172.912 173.858 -0.946 RESID 21 (C): CA 55.011 55.011 57.747 -2.736 RESID 21 (C): CB 46.324 46.324 31.220 15.104 RESID 21 (C): H 8.386 8.386 8.511 -0.125 RESID 22 (N): N 121.561 121.561 121.574 -0.013 RESID 22 (N): HA 4.513 4.513 4.808 -0.295 RESID 22 (N): C 174.084 174.084 174.695 -0.611 RESID 22 (N): CA 52.542 52.542 52.876 -0.334 RESID 22 (N): CB 37.943 37.943 39.652 -1.709 RESID 22 (N): H 9.693 9.693 8.975 0.718 RESID 23 (D): N 121.712 121.712 120.535 1.177 RESID 23 (D): HA 4.309 4.309 4.529 -0.220 RESID 23 (D): C 174.448 174.448 175.324 -0.876 RESID 23 (D): CA 53.330 53.330 52.646 0.684 RESID 23 (D): CB 40.200 40.200 41.098 -0.898 RESID 23 (D): H 8.321 8.321 8.535 -0.214 RESID 24 (P): HA 4.365 4.365 4.452 -0.087 RESID 24 (P): C 174.513 174.513 175.948 -1.435 RESID 24 (P): CA 63.625 63.625 62.301 1.324 RESID 24 (P): CB 32.867 32.867 31.651 1.216 RESID 25 (W): N 125.765 125.765 120.562 5.203 RESID 25 (W): HA 4.710 4.710 4.580 0.130 RESID 25 (W): C 174.307 174.307 176.386 -2.079 RESID 25 (W): CA 56.733 56.733 56.943 -0.210 RESID 25 (W): CB 30.051 30.051 29.427 0.624 RESID 25 (W): H 8.334 8.334 7.066 1.268 RESID 26 (V): N 114.147 114.147 123.189 -9.042 RESID 26 (V): HA 4.371 4.371 4.424 -0.053 RESID 26 (V): C 174.295 174.295 175.634 -1.339 RESID 26 (V): CA 59.163 59.163 60.630 -1.467 RESID 26 (V): CB 35.278 35.278 35.385 -0.107 RESID 26 (V): H 8.952 8.952 8.862 0.090 RESID 27 (C): N 122.366 122.366 128.733 -6.367 RESID 27 (C): HA 4.365 4.365 4.641 -0.277 RESID 27 (C): C 174.268 174.268 175.294 -1.026 RESID 27 (C): CA 56.656 56.656 58.430 -1.774 RESID 27 (C): CB 39.867 39.867 25.696 14.171 RESID 27 (C): H 8.747 8.747 9.041 -0.294 RESID 28 (I): N 133.803 133.803 129.930 3.873 RESID 28 (I): HA 4.132 4.132 4.246 -0.114 RESID 28 (I): C 177.492 177.492 176.115 1.377 RESID 28 (I): CA 58.495 58.495 59.922 -1.427 RESID 28 (I): CB 34.518 34.518 36.353 -1.835 RESID 28 (I): H 8.763 8.763 8.794 -0.031 RESID 29 (L): N 128.360 128.360 130.503 -2.143 RESID 29 (L): HA 3.867 3.867 4.141 -0.274 RESID 29 (L): C 179.282 179.282 178.395 0.887 RESID 29 (L): CA 58.044 58.044 57.672 0.372 RESID 29 (L): CB 41.222 41.222 39.945 1.277 RESID 29 (L): H 8.452 8.452 8.881 -0.429 RESID 30 (T): N 108.140 108.140 113.966 -5.826 RESID 30 (T): HA 3.929 3.929 4.124 -0.195 RESID 30 (T): C 175.393 175.393 175.305 0.088 RESID 30 (T): CA 64.119 64.119 64.977 -0.858 RESID 30 (T): CB 67.994 67.994 68.851 -0.857 RESID 30 (T): H 7.589 7.589 8.302 -0.713 RESID 31 (S): N 112.240 112.240 114.961 -2.721 RESID 31 (S): HA 4.446 4.446 4.627 -0.181 RESID 31 (S): C 174.912 174.912 174.440 0.472 RESID 31 (S): CA 56.859 56.859 58.262 -1.403 RESID 31 (S): CB 64.760 64.760 63.869 0.891 RESID 31 (S): H 7.002 7.002 7.696 -0.694 RESID 32 (S): N 118.529 118.529 115.304 3.225 RESID 32 (S): HA 3.604 3.604 4.055 -0.451 RESID 32 (S): C 174.998 174.998 173.171 1.827 RESID 32 (S): CA 59.523 59.523 59.807 -0.284 RESID 32 (S): CB 62.111 62.111 61.045 1.066 RESID 32 (S): H 8.558 8.558 8.181 0.377 RESID 33 (R): N 117.830 117.830 114.197 3.633 RESID 33 (R): HA 4.824 4.824 4.778 0.046 RESID 33 (R): C 175.115 175.115 175.077 0.038 RESID 33 (R): CA 53.420 53.420 53.799 -0.379 RESID 33 (R): CB 34.536 34.536 33.373 1.163 RESID 33 (R): H 7.215 7.215 7.490 -0.275 RESID 34 (C): N 120.813 120.813 121.604 -0.791 RESID 34 (C): HA 5.060 5.060 4.651 0.409 RESID 34 (C): C 175.041 175.041 174.225 0.816 RESID 34 (C): CA 53.695 53.695 59.792 -6.097 RESID 34 (C): CB 41.109 41.109 24.870 16.239 RESID 34 (C): H 8.284 8.284 8.714 -0.430 RESID 35 (E): N 123.396 123.396 125.761 -2.365 RESID 35 (E): HA 4.755 4.755 4.570 0.185 RESID 35 (E): C 175.069 175.069 174.782 0.287 RESID 35 (E): CA 54.341 54.341 54.126 0.215 RESID 35 (E): CB 33.163 33.163 33.863 -0.700 RESID 35 (E): H 9.226 9.226 8.485 0.741 RESID 36 (N): N 118.081 118.081 120.600 -2.519 RESID 36 (N): HA 5.089 5.089 4.962 0.127 RESID 36 (N): C 172.567 172.567 174.350 -1.783 RESID 36 (N): CA 52.454 52.454 52.913 -0.459 RESID 36 (N): CB 38.398 38.398 37.704 0.694 RESID 36 (N): H 8.540 8.540 8.733 -0.193 N HA C CA CB H RESID 3 (E): 2.596 -0.533 0.087 1.897 -2.485 0.514 RESID 4 (C): 0.681 -0.040 -0.464 -3.363 16.551 -0.177 RESID 5 (G): -6.673 ----- 0.302 2.207 ----- -0.442 RESID 6 (D): 0.670 0.182 -1.076 -0.504 -2.238 -0.486 RESID 7 (K): ----- -1.090 0.157 0.976 0.059 ----- RESID 8 (D): -3.037 -0.111 -0.795 1.201 -0.474 0.496 RESID 9 (E): -0.402 -0.295 -1.606 0.838 -4.219 0.055 RESID 10 (P): ----- 0.277 -0.922 -0.609 0.485 ----- RESID 11 (C): -2.562 -0.402 -0.188 -1.766 13.877 -0.650 RESID 12 (C): -1.040 -0.118 -0.942 -4.275 11.934 0.658 RESID 13 (G): 0.771 ----- -0.447 0.346 ----- 0.391 RESID 14 (R): -1.944 0.296 0.768 -0.260 2.217 0.131 RESID 15 (P): ----- -0.066 -0.469 0.635 -0.068 ----- RESID 16 (D): -0.735 -0.145 -0.355 -0.999 -1.008 -0.664 RESID 17 (G): 2.393 ----- 0.204 0.097 ----- 0.489 RESID 18 (A): -1.136 -0.156 -1.071 0.364 -0.025 -0.277 RESID 19 (K): -6.240 0.684 0.646 -1.773 3.574 -0.592 RESID 20 (V): -10.660 0.626 -0.299 -2.988 4.734 0.129 RESID 21 (C): -5.964 -0.092 -0.946 -2.736 15.104 -0.125 RESID 22 (N): -0.013 -0.295 -0.611 -0.334 -1.709 0.718 RESID 23 (D): 1.177 -0.220 -0.876 0.684 -0.898 -0.214 RESID 24 (P): ----- -0.087 -1.435 1.324 1.216 ----- RESID 25 (W): 5.203 0.130 -2.079 -0.210 0.624 1.268 RESID 26 (V): -9.042 -0.053 -1.339 -1.467 -0.107 0.090 RESID 27 (C): -6.367 -0.277 -1.026 -1.774 14.171 -0.294 RESID 28 (I): 3.873 -0.114 1.377 -1.427 -1.835 -0.031 RESID 29 (L): -2.143 -0.274 0.887 0.372 1.277 -0.429 RESID 30 (T): -5.826 -0.195 0.088 -0.858 -0.857 -0.713 RESID 31 (S): -2.721 -0.181 0.472 -1.403 0.891 -0.694 RESID 32 (S): 3.225 -0.451 1.827 -0.284 1.066 0.377 RESID 33 (R): 3.633 0.046 0.038 -0.379 1.163 -0.275 RESID 34 (C): -0.791 0.409 0.816 -6.097 16.239 -0.430 RESID 35 (E): -2.365 0.185 0.287 0.215 -0.700 0.741 RESID 36 (N): -2.519 0.127 -1.783 -0.459 0.694 -0.193 DATA CS_STAT_INFO N RMS: 4.093 ppm Count: 31 Average Difference: 1.596 +/- 3.832 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 39 Average Difference: 0.026 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 35 Average Difference: 0.326 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 1.827 ppm Count: 35 Average Difference: 0.669 +/- 1.724 ppm DATA CS_STAT_INFO CB RMS: 6.691 ppm Count: 31 Average Difference: -2.879 +/- 6.139 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 31 Average Difference: 0.029 +/- 0.504 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 110.142 -0.971 RESID 2 (G): C 173.848 173.848 174.207 -0.359 RESID 2 (G): CA 45.179 45.179 45.498 -0.319 RESID 2 (G): H 8.599 8.599 8.738 -0.139 RESID 3 (E): N 120.814 120.814 118.633 2.181 RESID 3 (E): HA 4.115 4.115 4.731 -0.616 RESID 3 (E): C 175.221 175.221 174.623 0.598 RESID 3 (E): CA 57.148 57.148 55.073 2.075 RESID 3 (E): CB 29.301 29.301 32.465 -3.164 RESID 3 (E): H 8.477 8.477 7.816 0.661 RESID 4 (C): N 115.823 115.823 115.389 0.434 RESID 4 (C): HA 4.906 4.906 5.079 -0.173 RESID 4 (C): C 174.789 174.789 174.489 0.300 RESID 4 (C): CA 54.123 54.123 57.601 -3.478 RESID 4 (C): CB 46.590 46.590 29.900 16.690 RESID 4 (C): H 8.050 8.050 8.477 -0.427 RESID 5 (G): N 105.602 105.602 111.392 -5.790 RESID 5 (G): C 173.331 173.331 172.872 0.459 RESID 5 (G): CA 47.689 47.689 45.292 2.397 RESID 5 (G): H 8.272 8.272 8.770 -0.498 RESID 6 (D): N 119.525 119.525 118.098 1.427 RESID 6 (D): HA 5.176 5.176 4.966 0.210 RESID 6 (D): C 174.303 174.303 175.272 -0.969 RESID 6 (D): CA 51.824 51.824 52.336 -0.512 RESID 6 (D): CB 41.453 41.453 43.804 -2.351 RESID 6 (D): H 7.399 7.399 7.494 -0.095 RESID 7 (K): HA 2.390 2.390 3.774 -1.384 RESID 7 (K): C 176.491 176.491 176.270 0.221 RESID 7 (K): CA 57.908 57.908 57.908 -0.000 RESID 7 (K): CB 31.315 31.315 31.072 0.243 RESID 8 (D): N 118.123 118.123 120.049 -1.926 RESID 8 (D): HA 3.973 3.973 4.173 -0.200 RESID 8 (D): C 174.603 174.603 174.960 -0.357 RESID 8 (D): CA 56.600 56.600 55.861 0.739 RESID 8 (D): CB 39.126 39.126 39.668 -0.542 RESID 8 (D): H 8.763 8.763 8.706 0.057 RESID 9 (E): N 119.080 119.080 119.991 -0.911 RESID 9 (E): HA 4.467 4.467 4.680 -0.213 RESID 9 (E): C 172.723 172.723 174.502 -1.779 RESID 9 (E): CA 53.456 53.456 52.658 0.798 RESID 9 (E): CB 27.509 27.509 31.158 -3.649 RESID 9 (E): H 7.842 7.842 7.768 0.074 RESID 10 (P): HA 4.888 4.888 4.528 0.360 RESID 10 (P): C 175.963 175.963 176.452 -0.489 RESID 10 (P): CA 62.124 62.124 62.986 -0.862 RESID 10 (P): CB 32.371 32.371 31.278 1.093 RESID 11 (C): N 117.256 117.256 120.332 -3.076 RESID 11 (C): HA 4.394 4.394 4.698 -0.304 RESID 11 (C): C 175.560 175.560 176.224 -0.664 RESID 11 (C): CA 55.442 55.442 56.903 -1.461 RESID 11 (C): CB 40.671 40.671 27.270 13.402 RESID 11 (C): H 7.440 7.440 7.984 -0.544 RESID 12 (C): N 122.475 122.475 123.838 -1.363 RESID 12 (C): HA 4.628 4.628 4.644 -0.016 RESID 12 (C): C 174.330 174.330 175.187 -0.857 RESID 12 (C): CA 53.235 53.235 57.004 -3.769 RESID 12 (C): CB 40.251 40.251 26.064 14.187 RESID 12 (C): H 9.249 9.249 8.729 0.520 RESID 13 (G): N 110.237 110.237 113.108 -2.871 RESID 13 (G): C 173.730 173.730 173.984 -0.254 RESID 13 (G): CA 44.775 44.775 44.781 -0.006 RESID 13 (G): H 8.676 8.676 8.468 0.208 RESID 14 (R): N 123.065 123.065 125.975 -2.910 RESID 14 (R): HA 4.669 4.669 4.420 0.249 RESID 14 (R): C 176.773 176.773 177.034 -0.261 RESID 14 (R): CA 53.641 53.641 54.571 -0.930 RESID 14 (R): CB 31.731 31.731 29.843 1.887 RESID 14 (R): H 8.255 8.255 8.034 0.221 RESID 15 (P): HA 4.223 4.223 4.279 -0.056 RESID 15 (P): C 176.628 176.628 176.817 -0.189 RESID 15 (P): CA 65.242 65.242 64.857 0.385 RESID 15 (P): CB 31.726 31.726 31.473 0.253 RESID 16 (D): N 113.958 113.958 116.887 -2.929 RESID 16 (D): HA 4.374 4.374 4.473 -0.099 RESID 16 (D): C 176.667 176.667 176.891 -0.224 RESID 16 (D): CA 53.356 53.356 54.356 -1.000 RESID 16 (D): CB 39.558 39.558 40.580 -1.022 RESID 16 (D): H 7.732 7.732 8.179 -0.447 RESID 17 (G): N 108.298 108.298 107.863 0.435 RESID 17 (G): C 174.120 174.120 173.510 0.610 RESID 17 (G): CA 44.601 44.601 44.564 0.037 RESID 17 (G): H 8.123 8.123 7.851 0.272 RESID 18 (A): N 123.792 123.792 124.786 -0.994 RESID 18 (A): HA 4.150 4.150 4.359 -0.209 RESID 18 (A): C 176.098 176.098 177.114 -1.016 RESID 18 (A): CA 52.340 52.340 51.635 0.705 RESID 18 (A): CB 19.226 19.226 19.069 0.157 RESID 18 (A): H 7.572 7.572 7.795 -0.223 RESID 19 (K): N 119.628 119.628 126.323 -6.695 RESID 19 (K): HA 5.051 5.051 4.207 0.844 RESID 19 (K): C 176.655 176.655 175.792 0.863 RESID 19 (K): CA 54.505 54.505 56.090 -1.585 RESID 19 (K): CB 35.815 35.815 32.600 3.215 RESID 19 (K): H 7.970 7.970 8.543 -0.573 RESID 20 (V): N 116.531 116.531 126.646 -10.115 RESID 20 (V): HA 4.617 4.617 4.026 0.591 RESID 20 (V): C 174.216 174.216 174.817 -0.601 RESID 20 (V): CA 60.059 60.059 62.542 -2.483 RESID 20 (V): CB 36.562 36.562 30.631 5.931 RESID 20 (V): H 8.757 8.757 8.115 0.642 RESID 21 (C): N 119.357 119.357 125.031 -5.674 RESID 21 (C): HA 4.852 4.852 4.724 0.128 RESID 21 (C): C 172.912 172.912 173.526 -0.614 RESID 21 (C): CA 55.011 55.011 57.948 -2.937 RESID 21 (C): CB 46.324 46.324 31.151 15.173 RESID 21 (C): H 8.386 8.386 8.370 0.016 RESID 22 (N): N 121.561 121.561 121.096 0.465 RESID 22 (N): HA 4.513 4.513 4.769 -0.256 RESID 22 (N): C 174.084 174.084 174.557 -0.473 RESID 22 (N): CA 52.542 52.542 53.116 -0.574 RESID 22 (N): CB 37.943 37.943 39.642 -1.699 RESID 22 (N): H 9.693 9.693 8.913 0.780 RESID 23 (D): N 121.712 121.712 120.063 1.649 RESID 23 (D): HA 4.309 4.309 4.626 -0.317 RESID 23 (D): C 174.448 174.448 175.557 -1.109 RESID 23 (D): CA 53.330 53.330 52.322 1.008 RESID 23 (D): CB 40.200 40.200 40.663 -0.463 RESID 23 (D): H 8.321 8.321 8.428 -0.107 RESID 24 (P): HA 4.365 4.365 4.398 -0.033 RESID 24 (P): C 174.513 174.513 175.990 -1.477 RESID 24 (P): CA 63.625 63.625 62.632 0.993 RESID 24 (P): CB 32.867 32.867 32.093 0.774 RESID 25 (W): N 125.765 125.765 121.124 4.641 RESID 25 (W): HA 4.710 4.710 4.610 0.100 RESID 25 (W): C 174.307 174.307 177.055 -2.748 RESID 25 (W): CA 56.733 56.733 56.637 0.096 RESID 25 (W): CB 30.051 30.051 28.721 1.329 RESID 25 (W): H 8.334 8.334 6.946 1.388 RESID 26 (V): N 114.147 114.147 117.410 -3.263 RESID 26 (V): HA 4.371 4.371 4.601 -0.230 RESID 26 (V): C 174.295 174.295 175.571 -1.276 RESID 26 (V): CA 59.163 59.163 60.096 -0.933 RESID 26 (V): CB 35.278 35.278 34.294 0.984 RESID 26 (V): H 8.952 8.952 8.465 0.487 RESID 27 (C): N 122.366 122.366 125.888 -3.522 RESID 27 (C): HA 4.365 4.365 4.798 -0.433 RESID 27 (C): C 174.268 174.268 175.194 -0.926 RESID 27 (C): CA 56.656 56.656 58.018 -1.362 RESID 27 (C): CB 39.867 39.867 26.318 13.549 RESID 27 (C): H 8.747 8.747 8.945 -0.198 RESID 28 (I): N 133.803 133.803 130.254 3.549 RESID 28 (I): HA 4.132 4.132 4.337 -0.205 RESID 28 (I): C 177.492 177.492 175.719 1.773 RESID 28 (I): CA 58.495 58.495 60.395 -1.899 RESID 28 (I): CB 34.518 34.518 38.527 -4.009 RESID 28 (I): H 8.763 8.763 8.619 0.144 RESID 29 (L): N 128.360 128.360 128.708 -0.348 RESID 29 (L): HA 3.867 3.867 4.182 -0.315 RESID 29 (L): C 179.282 179.282 177.698 1.584 RESID 29 (L): CA 58.044 58.044 57.166 0.878 RESID 29 (L): CB 41.222 41.222 40.808 0.414 RESID 29 (L): H 8.452 8.452 8.869 -0.417 RESID 30 (T): N 108.140 108.140 111.611 -3.471 RESID 30 (T): HA 3.929 3.929 4.175 -0.246 RESID 30 (T): C 175.393 175.393 175.872 -0.479 RESID 30 (T): CA 64.119 64.119 64.539 -0.420 RESID 30 (T): CB 67.994 67.994 68.859 -0.865 RESID 30 (T): H 7.589 7.589 8.065 -0.476 RESID 31 (S): N 112.240 112.240 114.183 -1.943 RESID 31 (S): HA 4.446 4.446 4.559 -0.113 RESID 31 (S): C 174.912 174.912 175.198 -0.286 RESID 31 (S): CA 56.859 56.859 58.301 -1.442 RESID 31 (S): CB 64.760 64.760 64.346 0.414 RESID 31 (S): H 7.002 7.002 7.688 -0.686 RESID 32 (S): N 118.529 118.529 115.003 3.526 RESID 32 (S): HA 3.604 3.604 4.110 -0.506 RESID 32 (S): C 174.998 174.998 173.051 1.947 RESID 32 (S): CA 59.523 59.523 60.075 -0.552 RESID 32 (S): CB 62.111 62.111 61.932 0.179 RESID 32 (S): H 8.558 8.558 8.188 0.370 RESID 33 (R): N 117.830 117.830 115.089 2.741 RESID 33 (R): HA 4.824 4.824 5.010 -0.186 RESID 33 (R): C 175.115 175.115 175.267 -0.152 RESID 33 (R): CA 53.420 53.420 53.744 -0.324 RESID 33 (R): CB 34.536 34.536 33.414 1.122 RESID 33 (R): H 7.215 7.215 7.467 -0.252 RESID 34 (C): N 120.813 120.813 120.504 0.309 RESID 34 (C): HA 5.060 5.060 4.741 0.319 RESID 34 (C): C 175.041 175.041 174.245 0.796 RESID 34 (C): CA 53.695 53.695 59.631 -5.936 RESID 34 (C): CB 41.109 41.109 26.102 15.007 RESID 34 (C): H 8.284 8.284 8.548 -0.264 RESID 35 (E): N 123.396 123.396 121.942 1.454 RESID 35 (E): HA 4.755 4.755 4.415 0.340 RESID 35 (E): C 175.069 175.069 174.278 0.791 RESID 35 (E): CA 54.341 54.341 54.867 -0.526 RESID 35 (E): CB 33.163 33.163 33.859 -0.696 RESID 35 (E): H 9.226 9.226 8.762 0.464 RESID 36 (N): N 118.081 118.081 120.080 -1.999 RESID 36 (N): HA 5.089 5.089 5.197 -0.108 RESID 36 (N): C 172.567 172.567 173.566 -0.999 RESID 36 (N): CA 52.454 52.454 52.879 -0.425 RESID 36 (N): CB 38.398 38.398 38.041 0.357 RESID 36 (N): H 8.540 8.540 8.394 0.146 N HA C CA CB H RESID 3 (E): 2.181 -0.616 0.598 2.075 -3.164 0.661 RESID 4 (C): 0.434 -0.173 0.300 -3.478 16.690 -0.427 RESID 5 (G): -5.790 ----- 0.459 2.397 ----- -0.498 RESID 6 (D): 1.427 0.210 -0.969 -0.512 -2.351 -0.095 RESID 7 (K): ----- -1.384 0.221 -0.000 0.243 ----- RESID 8 (D): -1.926 -0.200 -0.357 0.739 -0.542 0.057 RESID 9 (E): -0.911 -0.213 -1.779 0.798 -3.649 0.074 RESID 10 (P): ----- 0.360 -0.489 -0.862 1.093 ----- RESID 11 (C): -3.076 -0.304 -0.664 -1.461 13.402 -0.544 RESID 12 (C): -1.363 -0.016 -0.857 -3.769 14.187 0.520 RESID 13 (G): -2.871 ----- -0.254 -0.006 ----- 0.208 RESID 14 (R): -2.910 0.249 -0.261 -0.930 1.887 0.221 RESID 15 (P): ----- -0.056 -0.189 0.385 0.253 ----- RESID 16 (D): -2.929 -0.099 -0.224 -1.000 -1.022 -0.447 RESID 17 (G): 0.435 ----- 0.610 0.037 ----- 0.272 RESID 18 (A): -0.994 -0.209 -1.016 0.705 0.157 -0.223 RESID 19 (K): -6.695 0.844 0.863 -1.585 3.215 -0.573 RESID 20 (V): -10.115 0.591 -0.601 -2.483 5.931 0.642 RESID 21 (C): -5.674 0.128 -0.614 -2.937 15.173 0.016 RESID 22 (N): 0.465 -0.256 -0.473 -0.574 -1.699 0.780 RESID 23 (D): 1.649 -0.317 -1.109 1.008 -0.463 -0.107 RESID 24 (P): ----- -0.033 -1.477 0.993 0.774 ----- RESID 25 (W): 4.641 0.100 -2.748 0.096 1.329 1.388 RESID 26 (V): -3.263 -0.230 -1.276 -0.933 0.984 0.487 RESID 27 (C): -3.522 -0.433 -0.926 -1.362 13.549 -0.198 RESID 28 (I): 3.549 -0.205 1.773 -1.899 -4.009 0.144 RESID 29 (L): -0.348 -0.315 1.584 0.878 0.414 -0.417 RESID 30 (T): -3.471 -0.246 -0.479 -0.420 -0.865 -0.476 RESID 31 (S): -1.943 -0.113 -0.286 -1.442 0.414 -0.686 RESID 32 (S): 3.526 -0.506 1.947 -0.552 0.179 0.370 RESID 33 (R): 2.741 -0.186 -0.152 -0.324 1.122 -0.252 RESID 34 (C): 0.309 0.319 0.796 -5.936 15.007 -0.264 RESID 35 (E): 1.454 0.340 0.791 -0.526 -0.696 0.464 RESID 36 (N): -1.999 -0.108 -0.999 -0.425 0.357 0.146 DATA CS_STAT_INFO N RMS: 3.433 ppm Count: 31 Average Difference: 1.225 +/- 3.260 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 39 Average Difference: 0.040 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 35 Average Difference: 0.246 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.760 ppm Count: 35 Average Difference: 0.675 +/- 1.649 ppm DATA CS_STAT_INFO CB RMS: 6.731 ppm Count: 31 Average Difference: -2.835 +/- 6.206 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 31 Average Difference: -0.036 +/- 0.476 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 111.418 -2.247 RESID 2 (G): C 173.848 173.848 174.194 -0.346 RESID 2 (G): CA 45.179 45.179 45.354 -0.175 RESID 2 (G): H 8.599 8.599 8.648 -0.049 RESID 3 (E): N 120.814 120.814 120.475 0.339 RESID 3 (E): HA 4.115 4.115 4.511 -0.396 RESID 3 (E): C 175.221 175.221 175.974 -0.753 RESID 3 (E): CA 57.148 57.148 55.136 2.012 RESID 3 (E): CB 29.301 29.301 31.041 -1.740 RESID 3 (E): H 8.477 8.477 7.965 0.512 RESID 4 (C): N 115.823 115.823 116.501 -0.678 RESID 4 (C): HA 4.906 4.906 5.042 -0.136 RESID 4 (C): C 174.789 174.789 175.898 -1.109 RESID 4 (C): CA 54.123 54.123 57.708 -3.585 RESID 4 (C): CB 46.590 46.590 27.751 18.839 RESID 4 (C): H 8.050 8.050 8.540 -0.490 RESID 5 (G): N 105.602 105.602 113.324 -7.722 RESID 5 (G): C 173.331 173.331 173.454 -0.123 RESID 5 (G): CA 47.689 47.689 45.144 2.545 RESID 5 (G): H 8.272 8.272 8.655 -0.383 RESID 6 (D): N 119.525 119.525 119.554 -0.029 RESID 6 (D): HA 5.176 5.176 4.802 0.374 RESID 6 (D): C 174.303 174.303 175.562 -1.259 RESID 6 (D): CA 51.824 51.824 53.100 -1.276 RESID 6 (D): CB 41.453 41.453 42.114 -0.661 RESID 6 (D): H 7.399 7.399 7.957 -0.558 RESID 7 (K): HA 2.390 2.390 4.003 -1.613 RESID 7 (K): C 176.491 176.491 176.786 -0.295 RESID 7 (K): CA 57.908 57.908 57.316 0.593 RESID 7 (K): CB 31.315 31.315 31.609 -0.294 RESID 8 (D): N 118.123 118.123 122.790 -4.667 RESID 8 (D): HA 3.973 3.973 4.265 -0.292 RESID 8 (D): C 174.603 174.603 175.054 -0.451 RESID 8 (D): CA 56.600 56.600 55.784 0.816 RESID 8 (D): CB 39.126 39.126 40.072 -0.946 RESID 8 (D): H 8.763 8.763 8.169 0.594 RESID 9 (E): N 119.080 119.080 119.747 -0.667 RESID 9 (E): HA 4.467 4.467 4.747 -0.280 RESID 9 (E): C 172.723 172.723 174.259 -1.536 RESID 9 (E): CA 53.456 53.456 53.340 0.116 RESID 9 (E): CB 27.509 27.509 31.120 -3.611 RESID 9 (E): H 7.842 7.842 7.638 0.204 RESID 10 (P): HA 4.888 4.888 4.473 0.415 RESID 10 (P): C 175.963 175.963 176.383 -0.420 RESID 10 (P): CA 62.124 62.124 63.110 -0.986 RESID 10 (P): CB 32.371 32.371 30.988 1.383 RESID 11 (C): N 117.256 117.256 120.073 -2.817 RESID 11 (C): HA 4.394 4.394 4.614 -0.220 RESID 11 (C): C 175.560 175.560 175.700 -0.140 RESID 11 (C): CA 55.442 55.442 56.990 -1.548 RESID 11 (C): CB 40.671 40.671 27.999 12.672 RESID 11 (C): H 7.440 7.440 8.181 -0.741 RESID 12 (C): N 122.475 122.475 122.274 0.201 RESID 12 (C): HA 4.628 4.628 4.722 -0.094 RESID 12 (C): C 174.330 174.330 174.309 0.021 RESID 12 (C): CA 53.235 53.235 56.522 -3.287 RESID 12 (C): CB 40.251 40.251 29.230 11.021 RESID 12 (C): H 9.249 9.249 8.719 0.530 RESID 13 (G): N 110.237 110.237 109.600 0.637 RESID 13 (G): C 173.730 173.730 173.624 0.106 RESID 13 (G): CA 44.775 44.775 44.340 0.436 RESID 13 (G): H 8.676 8.676 8.477 0.199 RESID 14 (R): N 123.065 123.065 123.816 -0.751 RESID 14 (R): HA 4.669 4.669 4.606 0.063 RESID 14 (R): C 176.773 176.773 176.292 0.481 RESID 14 (R): CA 53.641 53.641 53.344 0.297 RESID 14 (R): CB 31.731 31.731 29.405 2.326 RESID 14 (R): H 8.255 8.255 8.581 -0.326 RESID 15 (P): HA 4.223 4.223 4.374 -0.151 RESID 15 (P): C 176.628 176.628 176.733 -0.105 RESID 15 (P): CA 65.242 65.242 64.937 0.305 RESID 15 (P): CB 31.726 31.726 31.736 -0.010 RESID 16 (D): N 113.958 113.958 115.632 -1.674 RESID 16 (D): HA 4.374 4.374 4.545 -0.171 RESID 16 (D): C 176.667 176.667 176.885 -0.218 RESID 16 (D): CA 53.356 53.356 53.867 -0.511 RESID 16 (D): CB 39.558 39.558 40.312 -0.754 RESID 16 (D): H 7.732 7.732 8.188 -0.456 RESID 17 (G): N 108.298 108.298 106.626 1.672 RESID 17 (G): C 174.120 174.120 174.071 0.049 RESID 17 (G): CA 44.601 44.601 44.671 -0.070 RESID 17 (G): H 8.123 8.123 7.773 0.350 RESID 18 (A): N 123.792 123.792 124.159 -0.367 RESID 18 (A): HA 4.150 4.150 4.377 -0.227 RESID 18 (A): C 176.098 176.098 176.888 -0.790 RESID 18 (A): CA 52.340 52.340 51.974 0.366 RESID 18 (A): CB 19.226 19.226 19.677 -0.451 RESID 18 (A): H 7.572 7.572 7.666 -0.094 RESID 19 (K): N 119.628 119.628 124.244 -4.616 RESID 19 (K): HA 5.051 5.051 4.354 0.697 RESID 19 (K): C 176.655 176.655 176.373 0.282 RESID 19 (K): CA 54.505 54.505 55.156 -0.651 RESID 19 (K): CB 35.815 35.815 32.238 3.577 RESID 19 (K): H 7.970 7.970 8.482 -0.512 RESID 20 (V): N 116.531 116.531 126.483 -9.952 RESID 20 (V): HA 4.617 4.617 4.093 0.524 RESID 20 (V): C 174.216 174.216 174.654 -0.438 RESID 20 (V): CA 60.059 60.059 62.569 -2.510 RESID 20 (V): CB 36.562 36.562 31.546 5.016 RESID 20 (V): H 8.757 8.757 8.485 0.272 RESID 21 (C): N 119.357 119.357 125.149 -5.792 RESID 21 (C): HA 4.852 4.852 4.748 0.104 RESID 21 (C): C 172.912 172.912 173.551 -0.639 RESID 21 (C): CA 55.011 55.011 57.764 -2.753 RESID 21 (C): CB 46.324 46.324 31.314 15.010 RESID 21 (C): H 8.386 8.386 8.455 -0.069 RESID 22 (N): N 121.561 121.561 120.960 0.601 RESID 22 (N): HA 4.513 4.513 4.780 -0.267 RESID 22 (N): C 174.084 174.084 174.919 -0.835 RESID 22 (N): CA 52.542 52.542 53.185 -0.644 RESID 22 (N): CB 37.943 37.943 39.422 -1.479 RESID 22 (N): H 9.693 9.693 8.910 0.783 RESID 23 (D): N 121.712 121.712 121.589 0.123 RESID 23 (D): HA 4.309 4.309 4.526 -0.217 RESID 23 (D): C 174.448 174.448 175.557 -1.109 RESID 23 (D): CA 53.330 53.330 52.959 0.371 RESID 23 (D): CB 40.200 40.200 41.297 -1.097 RESID 23 (D): H 8.321 8.321 8.610 -0.289 RESID 24 (P): HA 4.365 4.365 4.485 -0.120 RESID 24 (P): C 174.513 174.513 175.942 -1.429 RESID 24 (P): CA 63.625 63.625 62.120 1.505 RESID 24 (P): CB 32.867 32.867 31.822 1.045 RESID 25 (W): N 125.765 125.765 120.481 5.284 RESID 25 (W): HA 4.710 4.710 4.540 0.170 RESID 25 (W): C 174.307 174.307 176.931 -2.624 RESID 25 (W): CA 56.733 56.733 57.337 -0.604 RESID 25 (W): CB 30.051 30.051 29.467 0.584 RESID 25 (W): H 8.334 8.334 7.145 1.189 RESID 26 (V): N 114.147 114.147 116.813 -2.666 RESID 26 (V): HA 4.371 4.371 4.693 -0.322 RESID 26 (V): C 174.295 174.295 174.973 -0.678 RESID 26 (V): CA 59.163 59.163 59.867 -0.704 RESID 26 (V): CB 35.278 35.278 35.054 0.224 RESID 26 (V): H 8.952 8.952 8.560 0.392 RESID 27 (C): N 122.366 122.366 125.346 -2.980 RESID 27 (C): HA 4.365 4.365 4.842 -0.477 RESID 27 (C): C 174.268 174.268 175.403 -1.135 RESID 27 (C): CA 56.656 56.656 58.172 -1.516 RESID 27 (C): CB 39.867 39.867 26.043 13.824 RESID 27 (C): H 8.747 8.747 8.783 -0.036 RESID 28 (I): N 133.803 133.803 130.697 3.106 RESID 28 (I): HA 4.132 4.132 4.133 -0.001 RESID 28 (I): C 177.492 177.492 176.561 0.931 RESID 28 (I): CA 58.495 58.495 61.016 -2.521 RESID 28 (I): CB 34.518 34.518 38.482 -3.964 RESID 28 (I): H 8.763 8.763 8.439 0.324 RESID 29 (L): N 128.360 128.360 130.211 -1.851 RESID 29 (L): HA 3.867 3.867 4.157 -0.290 RESID 29 (L): C 179.282 179.282 177.986 1.296 RESID 29 (L): CA 58.044 58.044 57.336 0.708 RESID 29 (L): CB 41.222 41.222 40.347 0.875 RESID 29 (L): H 8.452 8.452 8.857 -0.405 RESID 30 (T): N 108.140 108.140 114.782 -6.642 RESID 30 (T): HA 3.929 3.929 4.133 -0.204 RESID 30 (T): C 175.393 175.393 175.701 -0.308 RESID 30 (T): CA 64.119 64.119 64.762 -0.643 RESID 30 (T): CB 67.994 67.994 68.814 -0.820 RESID 30 (T): H 7.589 7.589 8.234 -0.645 RESID 31 (S): N 112.240 112.240 115.664 -3.424 RESID 31 (S): HA 4.446 4.446 4.498 -0.052 RESID 31 (S): C 174.912 174.912 174.697 0.215 RESID 31 (S): CA 56.859 56.859 58.645 -1.786 RESID 31 (S): CB 64.760 64.760 63.812 0.948 RESID 31 (S): H 7.002 7.002 7.775 -0.773 RESID 32 (S): N 118.529 118.529 114.854 3.675 RESID 32 (S): HA 3.604 3.604 4.098 -0.494 RESID 32 (S): C 174.998 174.998 173.319 1.679 RESID 32 (S): CA 59.523 59.523 59.780 -0.257 RESID 32 (S): CB 62.111 62.111 61.184 0.927 RESID 32 (S): H 8.558 8.558 8.261 0.297 RESID 33 (R): N 117.830 117.830 114.728 3.102 RESID 33 (R): HA 4.824 4.824 5.059 -0.235 RESID 33 (R): C 175.115 175.115 175.399 -0.284 RESID 33 (R): CA 53.420 53.420 53.639 -0.219 RESID 33 (R): CB 34.536 34.536 33.480 1.056 RESID 33 (R): H 7.215 7.215 7.393 -0.178 RESID 34 (C): N 120.813 120.813 122.171 -1.358 RESID 34 (C): HA 5.060 5.060 4.935 0.125 RESID 34 (C): C 175.041 175.041 174.893 0.148 RESID 34 (C): CA 53.695 53.695 59.230 -5.535 RESID 34 (C): CB 41.109 41.109 25.023 16.087 RESID 34 (C): H 8.284 8.284 8.618 -0.334 RESID 35 (E): N 123.396 123.396 124.987 -1.591 RESID 35 (E): HA 4.755 4.755 4.582 0.173 RESID 35 (E): C 175.069 175.069 175.022 0.047 RESID 35 (E): CA 54.341 54.341 54.700 -0.359 RESID 35 (E): CB 33.163 33.163 33.658 -0.495 RESID 35 (E): H 9.226 9.226 8.851 0.375 RESID 36 (N): N 118.081 118.081 117.543 0.538 RESID 36 (N): HA 5.089 5.089 5.186 -0.097 RESID 36 (N): C 172.567 172.567 173.559 -0.992 RESID 36 (N): CA 52.454 52.454 52.725 -0.271 RESID 36 (N): CB 38.398 38.398 38.239 0.159 RESID 36 (N): H 8.540 8.540 8.773 -0.233 N HA C CA CB H RESID 3 (E): 0.339 -0.396 -0.753 2.012 -1.740 0.512 RESID 4 (C): -0.678 -0.136 -1.109 -3.585 18.839 -0.490 RESID 5 (G): -7.722 ----- -0.123 2.545 ----- -0.383 RESID 6 (D): -0.029 0.374 -1.259 -1.276 -0.661 -0.558 RESID 7 (K): ----- -1.613 -0.295 0.593 -0.294 ----- RESID 8 (D): -4.667 -0.292 -0.451 0.816 -0.946 0.594 RESID 9 (E): -0.667 -0.280 -1.536 0.116 -3.611 0.204 RESID 10 (P): ----- 0.415 -0.420 -0.986 1.383 ----- RESID 11 (C): -2.817 -0.220 -0.140 -1.548 12.672 -0.741 RESID 12 (C): 0.201 -0.094 0.021 -3.287 11.021 0.530 RESID 13 (G): 0.637 ----- 0.106 0.436 ----- 0.199 RESID 14 (R): -0.751 0.063 0.481 0.297 2.326 -0.326 RESID 15 (P): ----- -0.151 -0.105 0.305 -0.010 ----- RESID 16 (D): -1.674 -0.171 -0.218 -0.511 -0.754 -0.456 RESID 17 (G): 1.672 ----- 0.049 -0.070 ----- 0.350 RESID 18 (A): -0.367 -0.227 -0.790 0.366 -0.451 -0.094 RESID 19 (K): -4.616 0.697 0.282 -0.651 3.577 -0.512 RESID 20 (V): -9.952 0.524 -0.438 -2.510 5.016 0.272 RESID 21 (C): -5.792 0.104 -0.639 -2.753 15.010 -0.069 RESID 22 (N): 0.601 -0.267 -0.835 -0.644 -1.479 0.783 RESID 23 (D): 0.123 -0.217 -1.109 0.371 -1.097 -0.289 RESID 24 (P): ----- -0.120 -1.429 1.505 1.045 ----- RESID 25 (W): 5.284 0.170 -2.624 -0.604 0.584 1.189 RESID 26 (V): -2.666 -0.322 -0.678 -0.704 0.224 0.392 RESID 27 (C): -2.980 -0.477 -1.135 -1.516 13.824 -0.036 RESID 28 (I): 3.106 -0.001 0.931 -2.521 -3.964 0.324 RESID 29 (L): -1.851 -0.290 1.296 0.708 0.875 -0.405 RESID 30 (T): -6.642 -0.204 -0.308 -0.643 -0.820 -0.645 RESID 31 (S): -3.424 -0.052 0.215 -1.786 0.948 -0.773 RESID 32 (S): 3.675 -0.494 1.679 -0.257 0.927 0.297 RESID 33 (R): 3.102 -0.235 -0.284 -0.219 1.056 -0.178 RESID 34 (C): -1.358 0.125 0.148 -5.535 16.087 -0.334 RESID 35 (E): -1.591 0.173 0.047 -0.359 -0.495 0.375 RESID 36 (N): 0.538 -0.097 -0.992 -0.271 0.159 -0.233 DATA CS_STAT_INFO N RMS: 3.579 ppm Count: 31 Average Difference: 1.394 +/- 3.351 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 39 Average Difference: 0.088 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 35 Average Difference: 0.365 +/- 0.814 ppm DATA CS_STAT_INFO CA RMS: 1.713 ppm Count: 35 Average Difference: 0.638 +/- 1.613 ppm DATA CS_STAT_INFO CB RMS: 6.722 ppm Count: 31 Average Difference: -2.879 +/- 6.175 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 31 Average Difference: 0.018 +/- 0.482 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 110.967 -1.796 RESID 2 (G): C 173.848 173.848 174.814 -0.966 RESID 2 (G): CA 45.179 45.179 45.028 0.151 RESID 2 (G): H 8.599 8.599 8.563 0.036 RESID 3 (E): N 120.814 120.814 120.344 0.470 RESID 3 (E): HA 4.115 4.115 4.738 -0.623 RESID 3 (E): C 175.221 175.221 175.449 -0.228 RESID 3 (E): CA 57.148 57.148 55.669 1.479 RESID 3 (E): CB 29.301 29.301 31.200 -1.899 RESID 3 (E): H 8.477 8.477 8.106 0.371 RESID 4 (C): N 115.823 115.823 114.243 1.580 RESID 4 (C): HA 4.906 4.906 5.212 -0.306 RESID 4 (C): C 174.789 174.789 174.826 -0.037 RESID 4 (C): CA 54.123 54.123 57.577 -3.454 RESID 4 (C): CB 46.590 46.590 30.107 16.483 RESID 4 (C): H 8.050 8.050 8.303 -0.253 RESID 5 (G): N 105.602 105.602 112.114 -6.512 RESID 5 (G): C 173.331 173.331 173.397 -0.066 RESID 5 (G): CA 47.689 47.689 45.313 2.376 RESID 5 (G): H 8.272 8.272 8.698 -0.426 RESID 6 (D): N 119.525 119.525 119.903 -0.378 RESID 6 (D): HA 5.176 5.176 4.902 0.274 RESID 6 (D): C 174.303 174.303 175.762 -1.459 RESID 6 (D): CA 51.824 51.824 53.076 -1.252 RESID 6 (D): CB 41.453 41.453 42.478 -1.025 RESID 6 (D): H 7.399 7.399 8.001 -0.602 RESID 7 (K): HA 2.390 2.390 3.690 -1.300 RESID 7 (K): C 176.491 176.491 176.069 0.422 RESID 7 (K): CA 57.908 57.908 57.347 0.561 RESID 7 (K): CB 31.315 31.315 31.353 -0.038 RESID 8 (D): N 118.123 118.123 121.641 -3.518 RESID 8 (D): HA 3.973 3.973 4.154 -0.181 RESID 8 (D): C 174.603 174.603 175.047 -0.444 RESID 8 (D): CA 56.600 56.600 55.476 1.124 RESID 8 (D): CB 39.126 39.126 39.670 -0.544 RESID 8 (D): H 8.763 8.763 8.315 0.448 RESID 9 (E): N 119.080 119.080 118.603 0.477 RESID 9 (E): HA 4.467 4.467 4.780 -0.313 RESID 9 (E): C 172.723 172.723 174.158 -1.435 RESID 9 (E): CA 53.456 53.456 52.663 0.793 RESID 9 (E): CB 27.509 27.509 32.143 -4.634 RESID 9 (E): H 7.842 7.842 7.683 0.159 RESID 10 (P): HA 4.888 4.888 4.638 0.250 RESID 10 (P): C 175.963 175.963 176.874 -0.911 RESID 10 (P): CA 62.124 62.124 62.845 -0.721 RESID 10 (P): CB 32.371 32.371 31.634 0.737 RESID 11 (C): N 117.256 117.256 119.781 -2.525 RESID 11 (C): HA 4.394 4.394 4.659 -0.265 RESID 11 (C): C 175.560 175.560 175.760 -0.200 RESID 11 (C): CA 55.442 55.442 57.055 -1.613 RESID 11 (C): CB 40.671 40.671 27.620 13.051 RESID 11 (C): H 7.440 7.440 8.016 -0.576 RESID 12 (C): N 122.475 122.475 122.297 0.178 RESID 12 (C): HA 4.628 4.628 4.710 -0.082 RESID 12 (C): C 174.330 174.330 174.695 -0.365 RESID 12 (C): CA 53.235 53.235 57.295 -4.060 RESID 12 (C): CB 40.251 40.251 27.514 12.738 RESID 12 (C): H 9.249 9.249 8.497 0.752 RESID 13 (G): N 110.237 110.237 110.941 -0.704 RESID 13 (G): C 173.730 173.730 174.255 -0.525 RESID 13 (G): CA 44.775 44.775 44.606 0.169 RESID 13 (G): H 8.676 8.676 8.411 0.265 RESID 14 (R): N 123.065 123.065 125.161 -2.096 RESID 14 (R): HA 4.669 4.669 4.542 0.127 RESID 14 (R): C 176.773 176.773 176.986 -0.213 RESID 14 (R): CA 53.641 53.641 53.562 0.078 RESID 14 (R): CB 31.731 31.731 29.166 2.565 RESID 14 (R): H 8.255 8.255 8.424 -0.169 RESID 15 (P): HA 4.223 4.223 4.293 -0.070 RESID 15 (P): C 176.628 176.628 176.704 -0.076 RESID 15 (P): CA 65.242 65.242 64.855 0.387 RESID 15 (P): CB 31.726 31.726 31.834 -0.108 RESID 16 (D): N 113.958 113.958 115.178 -1.220 RESID 16 (D): HA 4.374 4.374 4.552 -0.178 RESID 16 (D): C 176.667 176.667 176.934 -0.267 RESID 16 (D): CA 53.356 53.356 53.836 -0.480 RESID 16 (D): CB 39.558 39.558 40.416 -0.858 RESID 16 (D): H 7.732 7.732 8.142 -0.410 RESID 17 (G): N 108.298 108.298 106.582 1.716 RESID 17 (G): C 174.120 174.120 174.299 -0.179 RESID 17 (G): CA 44.601 44.601 44.630 -0.028 RESID 17 (G): H 8.123 8.123 7.914 0.209 RESID 18 (A): N 123.792 123.792 123.504 0.288 RESID 18 (A): HA 4.150 4.150 4.343 -0.193 RESID 18 (A): C 176.098 176.098 176.530 -0.432 RESID 18 (A): CA 52.340 52.340 51.963 0.377 RESID 18 (A): CB 19.226 19.226 19.865 -0.639 RESID 18 (A): H 7.572 7.572 7.726 -0.154 RESID 19 (K): N 119.628 119.628 122.313 -2.685 RESID 19 (K): HA 5.051 5.051 4.439 0.612 RESID 19 (K): C 176.655 176.655 176.437 0.218 RESID 19 (K): CA 54.505 54.505 54.949 -0.444 RESID 19 (K): CB 35.815 35.815 32.639 3.176 RESID 19 (K): H 7.970 7.970 8.401 -0.431 RESID 20 (V): N 116.531 116.531 126.876 -10.345 RESID 20 (V): HA 4.617 4.617 3.984 0.633 RESID 20 (V): C 174.216 174.216 174.570 -0.354 RESID 20 (V): CA 60.059 60.059 62.773 -2.714 RESID 20 (V): CB 36.562 36.562 30.799 5.763 RESID 20 (V): H 8.757 8.757 8.451 0.306 RESID 21 (C): N 119.357 119.357 125.085 -5.728 RESID 21 (C): HA 4.852 4.852 4.817 0.035 RESID 21 (C): C 172.912 172.912 174.145 -1.233 RESID 21 (C): CA 55.011 55.011 57.455 -2.444 RESID 21 (C): CB 46.324 46.324 29.937 16.387 RESID 21 (C): H 8.386 8.386 8.076 0.310 RESID 22 (N): N 121.561 121.561 121.877 -0.316 RESID 22 (N): HA 4.513 4.513 4.764 -0.251 RESID 22 (N): C 174.084 174.084 174.830 -0.746 RESID 22 (N): CA 52.542 52.542 52.891 -0.349 RESID 22 (N): CB 37.943 37.943 39.431 -1.488 RESID 22 (N): H 9.693 9.693 8.914 0.779 RESID 23 (D): N 121.712 121.712 120.548 1.164 RESID 23 (D): HA 4.309 4.309 4.383 -0.074 RESID 23 (D): C 174.448 174.448 175.203 -0.755 RESID 23 (D): CA 53.330 53.330 52.965 0.365 RESID 23 (D): CB 40.200 40.200 40.928 -0.728 RESID 23 (D): H 8.321 8.321 8.548 -0.227 RESID 24 (P): HA 4.365 4.365 4.417 -0.052 RESID 24 (P): C 174.513 174.513 175.642 -1.129 RESID 24 (P): CA 63.625 63.625 61.919 1.706 RESID 24 (P): CB 32.867 32.867 31.359 1.508 RESID 25 (W): N 125.765 125.765 119.979 5.786 RESID 25 (W): HA 4.710 4.710 4.561 0.149 RESID 25 (W): C 174.307 174.307 176.442 -2.135 RESID 25 (W): CA 56.733 56.733 56.716 0.017 RESID 25 (W): CB 30.051 30.051 30.121 -0.070 RESID 25 (W): H 8.334 8.334 7.112 1.222 RESID 26 (V): N 114.147 114.147 115.144 -0.997 RESID 26 (V): HA 4.371 4.371 4.749 -0.378 RESID 26 (V): C 174.295 174.295 175.128 -0.833 RESID 26 (V): CA 59.163 59.163 59.841 -0.678 RESID 26 (V): CB 35.278 35.278 35.256 0.022 RESID 26 (V): H 8.952 8.952 8.603 0.349 RESID 27 (C): N 122.366 122.366 125.539 -3.173 RESID 27 (C): HA 4.365 4.365 4.988 -0.623 RESID 27 (C): C 174.268 174.268 175.477 -1.209 RESID 27 (C): CA 56.656 56.656 58.356 -1.700 RESID 27 (C): CB 39.867 39.867 26.511 13.356 RESID 27 (C): H 8.747 8.747 8.779 -0.032 RESID 28 (I): N 133.803 133.803 130.411 3.392 RESID 28 (I): HA 4.132 4.132 4.161 -0.029 RESID 28 (I): C 177.492 177.492 176.670 0.822 RESID 28 (I): CA 58.495 58.495 60.991 -2.496 RESID 28 (I): CB 34.518 34.518 38.427 -3.909 RESID 28 (I): H 8.763 8.763 8.476 0.287 RESID 29 (L): N 128.360 128.360 129.182 -0.822 RESID 29 (L): HA 3.867 3.867 4.111 -0.244 RESID 29 (L): C 179.282 179.282 178.096 1.186 RESID 29 (L): CA 58.044 58.044 57.961 0.083 RESID 29 (L): CB 41.222 41.222 40.302 0.920 RESID 29 (L): H 8.452 8.452 8.728 -0.276 RESID 30 (T): N 108.140 108.140 113.354 -5.214 RESID 30 (T): HA 3.929 3.929 4.188 -0.259 RESID 30 (T): C 175.393 175.393 175.846 -0.453 RESID 30 (T): CA 64.119 64.119 64.566 -0.447 RESID 30 (T): CB 67.994 67.994 68.730 -0.736 RESID 30 (T): H 7.589 7.589 8.139 -0.550 RESID 31 (S): N 112.240 112.240 116.265 -4.025 RESID 31 (S): HA 4.446 4.446 4.479 -0.033 RESID 31 (S): C 174.912 174.912 174.706 0.206 RESID 31 (S): CA 56.859 56.859 58.688 -1.829 RESID 31 (S): CB 64.760 64.760 63.688 1.072 RESID 31 (S): H 7.002 7.002 7.776 -0.774 RESID 32 (S): N 118.529 118.529 115.011 3.518 RESID 32 (S): HA 3.604 3.604 4.089 -0.485 RESID 32 (S): C 174.998 174.998 173.368 1.630 RESID 32 (S): CA 59.523 59.523 59.957 -0.434 RESID 32 (S): CB 62.111 62.111 61.312 0.799 RESID 32 (S): H 8.558 8.558 7.861 0.697 RESID 33 (R): N 117.830 117.830 114.907 2.923 RESID 33 (R): HA 4.824 4.824 5.064 -0.240 RESID 33 (R): C 175.115 175.115 175.068 0.047 RESID 33 (R): CA 53.420 53.420 53.887 -0.467 RESID 33 (R): CB 34.536 34.536 33.382 1.154 RESID 33 (R): H 7.215 7.215 7.491 -0.276 RESID 34 (C): N 120.813 120.813 122.632 -1.819 RESID 34 (C): HA 5.060 5.060 4.645 0.415 RESID 34 (C): C 175.041 175.041 174.049 0.992 RESID 34 (C): CA 53.695 53.695 59.696 -6.001 RESID 34 (C): CB 41.109 41.109 25.851 15.258 RESID 34 (C): H 8.284 8.284 8.741 -0.457 RESID 35 (E): N 123.396 123.396 124.363 -0.967 RESID 35 (E): HA 4.755 4.755 4.518 0.237 RESID 35 (E): C 175.069 175.069 174.337 0.732 RESID 35 (E): CA 54.341 54.341 54.754 -0.413 RESID 35 (E): CB 33.163 33.163 33.942 -0.779 RESID 35 (E): H 9.226 9.226 8.701 0.525 RESID 36 (N): N 118.081 118.081 119.364 -1.283 RESID 36 (N): HA 5.089 5.089 5.178 -0.089 RESID 36 (N): C 172.567 172.567 173.989 -1.422 RESID 36 (N): CA 52.454 52.454 52.506 -0.052 RESID 36 (N): CB 38.398 38.398 37.954 0.444 RESID 36 (N): H 8.540 8.540 8.720 -0.180 N HA C CA CB H RESID 3 (E): 0.470 -0.623 -0.228 1.479 -1.899 0.371 RESID 4 (C): 1.580 -0.306 -0.037 -3.454 16.483 -0.253 RESID 5 (G): -6.512 ----- -0.066 2.376 ----- -0.426 RESID 6 (D): -0.378 0.274 -1.459 -1.252 -1.025 -0.602 RESID 7 (K): ----- -1.300 0.422 0.561 -0.038 ----- RESID 8 (D): -3.518 -0.181 -0.444 1.124 -0.544 0.448 RESID 9 (E): 0.477 -0.313 -1.435 0.793 -4.634 0.159 RESID 10 (P): ----- 0.250 -0.911 -0.721 0.737 ----- RESID 11 (C): -2.525 -0.265 -0.200 -1.613 13.051 -0.576 RESID 12 (C): 0.178 -0.082 -0.365 -4.060 12.738 0.752 RESID 13 (G): -0.704 ----- -0.525 0.169 ----- 0.265 RESID 14 (R): -2.096 0.127 -0.213 0.078 2.565 -0.169 RESID 15 (P): ----- -0.070 -0.076 0.387 -0.108 ----- RESID 16 (D): -1.220 -0.178 -0.267 -0.480 -0.858 -0.410 RESID 17 (G): 1.716 ----- -0.179 -0.028 ----- 0.209 RESID 18 (A): 0.288 -0.193 -0.432 0.377 -0.639 -0.154 RESID 19 (K): -2.685 0.612 0.218 -0.444 3.176 -0.431 RESID 20 (V): -10.345 0.633 -0.354 -2.714 5.763 0.306 RESID 21 (C): -5.728 0.035 -1.233 -2.444 16.387 0.310 RESID 22 (N): -0.316 -0.251 -0.746 -0.349 -1.488 0.779 RESID 23 (D): 1.164 -0.074 -0.755 0.365 -0.728 -0.227 RESID 24 (P): ----- -0.052 -1.129 1.706 1.508 ----- RESID 25 (W): 5.786 0.149 -2.135 0.017 -0.070 1.222 RESID 26 (V): -0.997 -0.378 -0.833 -0.678 0.022 0.349 RESID 27 (C): -3.173 -0.623 -1.209 -1.700 13.356 -0.032 RESID 28 (I): 3.392 -0.029 0.822 -2.496 -3.909 0.287 RESID 29 (L): -0.822 -0.244 1.186 0.083 0.920 -0.276 RESID 30 (T): -5.214 -0.259 -0.453 -0.447 -0.736 -0.550 RESID 31 (S): -4.025 -0.033 0.206 -1.829 1.072 -0.774 RESID 32 (S): 3.518 -0.485 1.630 -0.434 0.799 0.697 RESID 33 (R): 2.923 -0.240 0.047 -0.467 1.154 -0.276 RESID 34 (C): -1.819 0.415 0.992 -6.001 15.258 -0.457 RESID 35 (E): -0.967 0.237 0.732 -0.413 -0.779 0.525 RESID 36 (N): -1.283 -0.089 -1.422 -0.052 0.444 -0.180 DATA CS_STAT_INFO N RMS: 3.371 ppm Count: 31 Average Difference: 1.117 +/- 3.233 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 39 Average Difference: 0.067 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.870 ppm Count: 35 Average Difference: 0.338 +/- 0.814 ppm DATA CS_STAT_INFO CA RMS: 1.774 ppm Count: 35 Average Difference: 0.640 +/- 1.679 ppm DATA CS_STAT_INFO CB RMS: 6.690 ppm Count: 31 Average Difference: -2.838 +/- 6.159 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 31 Average Difference: -0.030 +/- 0.482 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 108.776 0.395 RESID 2 (G): C 173.848 173.848 174.714 -0.866 RESID 2 (G): CA 45.179 45.179 45.711 -0.531 RESID 2 (G): H 8.599 8.599 8.692 -0.093 RESID 3 (E): N 120.814 120.814 120.189 0.625 RESID 3 (E): HA 4.115 4.115 4.465 -0.350 RESID 3 (E): C 175.221 175.221 175.453 -0.232 RESID 3 (E): CA 57.148 57.148 55.742 1.405 RESID 3 (E): CB 29.301 29.301 30.849 -1.548 RESID 3 (E): H 8.477 8.477 8.391 0.086 RESID 4 (C): N 115.823 115.823 115.041 0.782 RESID 4 (C): HA 4.906 4.906 5.054 -0.148 RESID 4 (C): C 174.789 174.789 175.085 -0.296 RESID 4 (C): CA 54.123 54.123 57.393 -3.270 RESID 4 (C): CB 46.590 46.590 30.046 16.544 RESID 4 (C): H 8.050 8.050 8.166 -0.116 RESID 5 (G): N 105.602 105.602 111.924 -6.322 RESID 5 (G): C 173.331 173.331 173.675 -0.344 RESID 5 (G): CA 47.689 47.689 45.349 2.340 RESID 5 (G): H 8.272 8.272 8.796 -0.524 RESID 6 (D): N 119.525 119.525 119.496 0.029 RESID 6 (D): HA 5.176 5.176 4.709 0.467 RESID 6 (D): C 174.303 174.303 175.825 -1.522 RESID 6 (D): CA 51.824 51.824 53.019 -1.195 RESID 6 (D): CB 41.453 41.453 42.357 -0.904 RESID 6 (D): H 7.399 7.399 7.914 -0.515 RESID 7 (K): HA 2.390 2.390 3.731 -1.341 RESID 7 (K): C 176.491 176.491 176.210 0.281 RESID 7 (K): CA 57.908 57.908 57.266 0.642 RESID 7 (K): CB 31.315 31.315 31.135 0.180 RESID 8 (D): N 118.123 118.123 122.466 -4.343 RESID 8 (D): HA 3.973 3.973 4.124 -0.151 RESID 8 (D): C 174.603 174.603 175.163 -0.560 RESID 8 (D): CA 56.600 56.600 55.757 0.843 RESID 8 (D): CB 39.126 39.126 39.618 -0.492 RESID 8 (D): H 8.763 8.763 8.639 0.124 RESID 9 (E): N 119.080 119.080 118.793 0.287 RESID 9 (E): HA 4.467 4.467 4.681 -0.214 RESID 9 (E): C 172.723 172.723 174.589 -1.866 RESID 9 (E): CA 53.456 53.456 53.183 0.273 RESID 9 (E): CB 27.509 27.509 30.295 -2.786 RESID 9 (E): H 7.842 7.842 7.561 0.281 RESID 10 (P): HA 4.888 4.888 4.559 0.329 RESID 10 (P): C 175.963 175.963 176.489 -0.526 RESID 10 (P): CA 62.124 62.124 62.745 -0.620 RESID 10 (P): CB 32.371 32.371 32.035 0.336 RESID 11 (C): N 117.256 117.256 118.713 -1.457 RESID 11 (C): HA 4.394 4.394 4.720 -0.326 RESID 11 (C): C 175.560 175.560 176.268 -0.708 RESID 11 (C): CA 55.442 55.442 56.827 -1.385 RESID 11 (C): CB 40.671 40.671 27.056 13.615 RESID 11 (C): H 7.440 7.440 7.929 -0.489 RESID 12 (C): N 122.475 122.475 122.377 0.098 RESID 12 (C): HA 4.628 4.628 4.688 -0.060 RESID 12 (C): C 174.330 174.330 176.018 -1.688 RESID 12 (C): CA 53.235 53.235 56.957 -3.722 RESID 12 (C): CB 40.251 40.251 26.023 14.228 RESID 12 (C): H 9.249 9.249 8.459 0.790 RESID 13 (G): N 110.237 110.237 112.898 -2.661 RESID 13 (G): C 173.730 173.730 174.150 -0.420 RESID 13 (G): CA 44.775 44.775 44.856 -0.081 RESID 13 (G): H 8.676 8.676 8.427 0.249 RESID 14 (R): N 123.065 123.065 126.215 -3.150 RESID 14 (R): HA 4.669 4.669 4.408 0.261 RESID 14 (R): C 176.773 176.773 176.936 -0.163 RESID 14 (R): CA 53.641 53.641 53.440 0.201 RESID 14 (R): CB 31.731 31.731 29.158 2.573 RESID 14 (R): H 8.255 8.255 8.207 0.049 RESID 15 (P): HA 4.223 4.223 4.203 0.020 RESID 15 (P): C 176.628 176.628 177.050 -0.422 RESID 15 (P): CA 65.242 65.242 65.317 -0.075 RESID 15 (P): CB 31.726 31.726 31.754 -0.028 RESID 16 (D): N 113.958 113.958 115.980 -2.022 RESID 16 (D): HA 4.374 4.374 4.477 -0.103 RESID 16 (D): C 176.667 176.667 177.154 -0.487 RESID 16 (D): CA 53.356 53.356 54.175 -0.819 RESID 16 (D): CB 39.558 39.558 40.663 -1.105 RESID 16 (D): H 7.732 7.732 8.247 -0.515 RESID 17 (G): N 108.298 108.298 107.543 0.755 RESID 17 (G): C 174.120 174.120 173.561 0.559 RESID 17 (G): CA 44.601 44.601 44.628 -0.027 RESID 17 (G): H 8.123 8.123 8.066 0.057 RESID 18 (A): N 123.792 123.792 123.752 0.040 RESID 18 (A): HA 4.150 4.150 4.382 -0.232 RESID 18 (A): C 176.098 176.098 176.665 -0.567 RESID 18 (A): CA 52.340 52.340 52.040 0.300 RESID 18 (A): CB 19.226 19.226 19.596 -0.370 RESID 18 (A): H 7.572 7.572 7.696 -0.124 RESID 19 (K): N 119.628 119.628 123.401 -3.773 RESID 19 (K): HA 5.051 5.051 4.353 0.698 RESID 19 (K): C 176.655 176.655 175.602 1.053 RESID 19 (K): CA 54.505 54.505 55.040 -0.535 RESID 19 (K): CB 35.815 35.815 32.357 3.458 RESID 19 (K): H 7.970 7.970 8.460 -0.490 RESID 20 (V): N 116.531 116.531 126.461 -9.930 RESID 20 (V): HA 4.617 4.617 4.209 0.408 RESID 20 (V): C 174.216 174.216 174.484 -0.268 RESID 20 (V): CA 60.059 60.059 61.880 -1.821 RESID 20 (V): CB 36.562 36.562 33.060 3.502 RESID 20 (V): H 8.757 8.757 8.066 0.691 RESID 21 (C): N 119.357 119.357 125.082 -5.725 RESID 21 (C): HA 4.852 4.852 4.813 0.039 RESID 21 (C): C 172.912 172.912 173.639 -0.727 RESID 21 (C): CA 55.011 55.011 57.617 -2.606 RESID 21 (C): CB 46.324 46.324 30.645 15.679 RESID 21 (C): H 8.386 8.386 8.696 -0.310 RESID 22 (N): N 121.561 121.561 120.195 1.366 RESID 22 (N): HA 4.513 4.513 4.790 -0.277 RESID 22 (N): C 174.084 174.084 174.599 -0.515 RESID 22 (N): CA 52.542 52.542 52.712 -0.170 RESID 22 (N): CB 37.943 37.943 39.516 -1.573 RESID 22 (N): H 9.693 9.693 8.339 1.354 RESID 23 (D): N 121.712 121.712 119.255 2.457 RESID 23 (D): HA 4.309 4.309 4.513 -0.204 RESID 23 (D): C 174.448 174.448 175.609 -1.161 RESID 23 (D): CA 53.330 53.330 52.300 1.030 RESID 23 (D): CB 40.200 40.200 41.004 -0.804 RESID 23 (D): H 8.321 8.321 8.523 -0.202 RESID 24 (P): HA 4.365 4.365 4.371 -0.006 RESID 24 (P): C 174.513 174.513 175.799 -1.286 RESID 24 (P): CA 63.625 63.625 62.146 1.479 RESID 24 (P): CB 32.867 32.867 31.593 1.274 RESID 25 (W): N 125.765 125.765 120.591 5.174 RESID 25 (W): HA 4.710 4.710 4.887 -0.177 RESID 25 (W): C 174.307 174.307 176.369 -2.062 RESID 25 (W): CA 56.733 56.733 56.076 0.657 RESID 25 (W): CB 30.051 30.051 30.418 -0.367 RESID 25 (W): H 8.334 8.334 7.144 1.190 RESID 26 (V): N 114.147 114.147 115.825 -1.678 RESID 26 (V): HA 4.371 4.371 4.751 -0.380 RESID 26 (V): C 174.295 174.295 174.708 -0.413 RESID 26 (V): CA 59.163 59.163 59.456 -0.294 RESID 26 (V): CB 35.278 35.278 35.651 -0.373 RESID 26 (V): H 8.952 8.952 8.970 -0.018 RESID 27 (C): N 122.366 122.366 126.133 -3.767 RESID 27 (C): HA 4.365 4.365 4.533 -0.168 RESID 27 (C): C 174.268 174.268 175.590 -1.322 RESID 27 (C): CA 56.656 56.656 58.616 -1.960 RESID 27 (C): CB 39.867 39.867 25.865 14.002 RESID 27 (C): H 8.747 8.747 8.903 -0.156 RESID 28 (I): N 133.803 133.803 130.949 2.854 RESID 28 (I): HA 4.132 4.132 4.091 0.041 RESID 28 (I): C 177.492 177.492 176.462 1.030 RESID 28 (I): CA 58.495 58.495 61.426 -2.931 RESID 28 (I): CB 34.518 34.518 38.185 -3.667 RESID 28 (I): H 8.763 8.763 8.702 0.061 RESID 29 (L): N 128.360 128.360 129.567 -1.207 RESID 29 (L): HA 3.867 3.867 4.196 -0.329 RESID 29 (L): C 179.282 179.282 178.513 0.769 RESID 29 (L): CA 58.044 58.044 57.536 0.508 RESID 29 (L): CB 41.222 41.222 40.265 0.957 RESID 29 (L): H 8.452 8.452 8.956 -0.504 RESID 30 (T): N 108.140 108.140 114.013 -5.873 RESID 30 (T): HA 3.929 3.929 4.120 -0.191 RESID 30 (T): C 175.393 175.393 175.268 0.125 RESID 30 (T): CA 64.119 64.119 64.670 -0.551 RESID 30 (T): CB 67.994 67.994 68.935 -0.941 RESID 30 (T): H 7.589 7.589 8.335 -0.746 RESID 31 (S): N 112.240 112.240 114.989 -2.749 RESID 31 (S): HA 4.446 4.446 4.575 -0.129 RESID 31 (S): C 174.912 174.912 174.505 0.407 RESID 31 (S): CA 56.859 56.859 58.180 -1.321 RESID 31 (S): CB 64.760 64.760 64.028 0.732 RESID 31 (S): H 7.002 7.002 7.722 -0.720 RESID 32 (S): N 118.529 118.529 113.559 4.970 RESID 32 (S): HA 3.604 3.604 4.037 -0.433 RESID 32 (S): C 174.998 174.998 173.365 1.633 RESID 32 (S): CA 59.523 59.523 59.997 -0.474 RESID 32 (S): CB 62.111 62.111 61.539 0.572 RESID 32 (S): H 8.558 8.558 7.959 0.599 RESID 33 (R): N 117.830 117.830 114.293 3.537 RESID 33 (R): HA 4.824 4.824 4.976 -0.152 RESID 33 (R): C 175.115 175.115 175.105 0.010 RESID 33 (R): CA 53.420 53.420 53.726 -0.306 RESID 33 (R): CB 34.536 34.536 33.496 1.040 RESID 33 (R): H 7.215 7.215 7.453 -0.238 RESID 34 (C): N 120.813 120.813 121.686 -0.873 RESID 34 (C): HA 5.060 5.060 4.783 0.277 RESID 34 (C): C 175.041 175.041 174.652 0.389 RESID 34 (C): CA 53.695 53.695 59.372 -5.677 RESID 34 (C): CB 41.109 41.109 25.413 15.696 RESID 34 (C): H 8.284 8.284 8.649 -0.365 RESID 35 (E): N 123.396 123.396 123.051 0.345 RESID 35 (E): HA 4.755 4.755 4.574 0.181 RESID 35 (E): C 175.069 175.069 174.709 0.360 RESID 35 (E): CA 54.341 54.341 54.401 -0.060 RESID 35 (E): CB 33.163 33.163 34.152 -0.989 RESID 35 (E): H 9.226 9.226 8.893 0.333 RESID 36 (N): N 118.081 118.081 118.714 -0.633 RESID 36 (N): HA 5.089 5.089 4.994 0.095 RESID 36 (N): C 172.567 172.567 174.403 -1.836 RESID 36 (N): CA 52.454 52.454 52.295 0.159 RESID 36 (N): CB 38.398 38.398 38.324 0.074 RESID 36 (N): H 8.540 8.540 8.609 -0.069 N HA C CA CB H RESID 3 (E): 0.625 -0.350 -0.232 1.405 -1.548 0.086 RESID 4 (C): 0.782 -0.148 -0.296 -3.270 16.544 -0.116 RESID 5 (G): -6.322 ----- -0.344 2.340 ----- -0.524 RESID 6 (D): 0.029 0.467 -1.522 -1.195 -0.904 -0.515 RESID 7 (K): ----- -1.341 0.281 0.642 0.180 ----- RESID 8 (D): -4.343 -0.151 -0.560 0.843 -0.492 0.124 RESID 9 (E): 0.287 -0.214 -1.866 0.273 -2.786 0.281 RESID 10 (P): ----- 0.329 -0.526 -0.620 0.336 ----- RESID 11 (C): -1.457 -0.326 -0.708 -1.385 13.615 -0.489 RESID 12 (C): 0.098 -0.060 -1.688 -3.722 14.228 0.790 RESID 13 (G): -2.661 ----- -0.420 -0.081 ----- 0.249 RESID 14 (R): -3.150 0.261 -0.163 0.201 2.573 0.049 RESID 15 (P): ----- 0.020 -0.422 -0.075 -0.028 ----- RESID 16 (D): -2.022 -0.103 -0.487 -0.819 -1.105 -0.515 RESID 17 (G): 0.755 ----- 0.559 -0.027 ----- 0.057 RESID 18 (A): 0.040 -0.232 -0.567 0.300 -0.370 -0.124 RESID 19 (K): -3.773 0.698 1.053 -0.535 3.458 -0.490 RESID 20 (V): -9.930 0.408 -0.268 -1.821 3.502 0.691 RESID 21 (C): -5.725 0.039 -0.727 -2.606 15.679 -0.310 RESID 22 (N): 1.366 -0.277 -0.515 -0.170 -1.573 1.354 RESID 23 (D): 2.457 -0.204 -1.161 1.030 -0.804 -0.202 RESID 24 (P): ----- -0.006 -1.286 1.479 1.274 ----- RESID 25 (W): 5.174 -0.177 -2.062 0.657 -0.367 1.190 RESID 26 (V): -1.678 -0.380 -0.413 -0.294 -0.373 -0.018 RESID 27 (C): -3.767 -0.168 -1.322 -1.960 14.002 -0.156 RESID 28 (I): 2.854 0.041 1.030 -2.931 -3.667 0.061 RESID 29 (L): -1.207 -0.329 0.769 0.508 0.957 -0.504 RESID 30 (T): -5.873 -0.191 0.125 -0.551 -0.941 -0.746 RESID 31 (S): -2.749 -0.129 0.407 -1.321 0.732 -0.720 RESID 32 (S): 4.970 -0.433 1.633 -0.474 0.572 0.599 RESID 33 (R): 3.537 -0.152 0.010 -0.306 1.040 -0.238 RESID 34 (C): -0.873 0.277 0.389 -5.677 15.696 -0.365 RESID 35 (E): 0.345 0.181 0.360 -0.060 -0.989 0.333 RESID 36 (N): -0.633 0.095 -1.836 0.159 0.074 -0.069 DATA CS_STAT_INFO N RMS: 3.461 ppm Count: 31 Average Difference: 1.047 +/- 3.353 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 39 Average Difference: 0.034 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 35 Average Difference: 0.390 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 1.686 ppm Count: 35 Average Difference: 0.588 +/- 1.603 ppm DATA CS_STAT_INFO CB RMS: 6.760 ppm Count: 31 Average Difference: -2.855 +/- 6.228 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 31 Average Difference: 0.011 +/- 0.516 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 108.384 0.787 RESID 2 (G): C 173.848 173.848 174.164 -0.316 RESID 2 (G): CA 45.179 45.179 45.291 -0.112 RESID 2 (G): H 8.599 8.599 8.743 -0.144 RESID 3 (E): N 120.814 120.814 119.141 1.673 RESID 3 (E): HA 4.115 4.115 4.765 -0.650 RESID 3 (E): C 175.221 175.221 174.748 0.473 RESID 3 (E): CA 57.148 57.148 54.709 2.439 RESID 3 (E): CB 29.301 29.301 32.207 -2.906 RESID 3 (E): H 8.477 8.477 7.712 0.765 RESID 4 (C): N 115.823 115.823 115.013 0.810 RESID 4 (C): HA 4.906 4.906 5.092 -0.186 RESID 4 (C): C 174.789 174.789 174.635 0.154 RESID 4 (C): CA 54.123 54.123 57.534 -3.411 RESID 4 (C): CB 46.590 46.590 29.837 16.753 RESID 4 (C): H 8.050 8.050 8.517 -0.467 RESID 5 (G): N 105.602 105.602 112.113 -6.511 RESID 5 (G): C 173.331 173.331 172.930 0.401 RESID 5 (G): CA 47.689 47.689 45.364 2.325 RESID 5 (G): H 8.272 8.272 8.596 -0.324 RESID 6 (D): N 119.525 119.525 118.595 0.930 RESID 6 (D): HA 5.176 5.176 4.618 0.558 RESID 6 (D): C 174.303 174.303 175.308 -1.005 RESID 6 (D): CA 51.824 51.824 52.158 -0.334 RESID 6 (D): CB 41.453 41.453 43.328 -1.875 RESID 6 (D): H 7.399 7.399 7.791 -0.392 RESID 7 (K): HA 2.390 2.390 3.745 -1.355 RESID 7 (K): C 176.491 176.491 176.436 0.055 RESID 7 (K): CA 57.908 57.908 56.704 1.204 RESID 7 (K): CB 31.315 31.315 31.333 -0.018 RESID 8 (D): N 118.123 118.123 119.813 -1.690 RESID 8 (D): HA 3.973 3.973 4.233 -0.260 RESID 8 (D): C 174.603 174.603 174.745 -0.142 RESID 8 (D): CA 56.600 56.600 55.755 0.845 RESID 8 (D): CB 39.126 39.126 39.011 0.115 RESID 8 (D): H 8.763 8.763 8.590 0.173 RESID 9 (E): N 119.080 119.080 118.924 0.156 RESID 9 (E): HA 4.467 4.467 4.736 -0.269 RESID 9 (E): C 172.723 172.723 174.112 -1.389 RESID 9 (E): CA 53.456 53.456 52.367 1.089 RESID 9 (E): CB 27.509 27.509 31.744 -4.235 RESID 9 (E): H 7.842 7.842 7.668 0.174 RESID 10 (P): HA 4.888 4.888 4.565 0.323 RESID 10 (P): C 175.963 175.963 177.000 -1.037 RESID 10 (P): CA 62.124 62.124 62.891 -0.767 RESID 10 (P): CB 32.371 32.371 31.201 1.170 RESID 11 (C): N 117.256 117.256 121.338 -4.082 RESID 11 (C): HA 4.394 4.394 4.775 -0.381 RESID 11 (C): C 175.560 175.560 175.773 -0.213 RESID 11 (C): CA 55.442 55.442 57.097 -1.655 RESID 11 (C): CB 40.671 40.671 26.905 13.766 RESID 11 (C): H 7.440 7.440 7.971 -0.530 RESID 12 (C): N 122.475 122.475 123.335 -0.860 RESID 12 (C): HA 4.628 4.628 4.807 -0.179 RESID 12 (C): C 174.330 174.330 175.317 -0.987 RESID 12 (C): CA 53.235 53.235 56.242 -3.007 RESID 12 (C): CB 40.251 40.251 28.105 12.146 RESID 12 (C): H 9.249 9.249 8.745 0.504 RESID 13 (G): N 110.237 110.237 109.272 0.965 RESID 13 (G): C 173.730 173.730 174.014 -0.284 RESID 13 (G): CA 44.775 44.775 44.722 0.053 RESID 13 (G): H 8.676 8.676 8.359 0.317 RESID 14 (R): N 123.065 123.065 124.499 -1.434 RESID 14 (R): HA 4.669 4.669 4.385 0.284 RESID 14 (R): C 176.773 176.773 176.360 0.413 RESID 14 (R): CA 53.641 53.641 54.078 -0.437 RESID 14 (R): CB 31.731 31.731 29.353 2.378 RESID 14 (R): H 8.255 8.255 8.288 -0.033 RESID 15 (P): HA 4.223 4.223 4.279 -0.056 RESID 15 (P): C 176.628 176.628 177.100 -0.472 RESID 15 (P): CA 65.242 65.242 64.721 0.521 RESID 15 (P): CB 31.726 31.726 31.780 -0.054 RESID 16 (D): N 113.958 113.958 115.139 -1.181 RESID 16 (D): HA 4.374 4.374 4.571 -0.197 RESID 16 (D): C 176.667 176.667 177.050 -0.383 RESID 16 (D): CA 53.356 53.356 55.584 -2.228 RESID 16 (D): CB 39.558 39.558 40.504 -0.946 RESID 16 (D): H 7.732 7.732 8.336 -0.604 RESID 17 (G): N 108.298 108.298 105.293 3.005 RESID 17 (G): C 174.120 174.120 173.918 0.202 RESID 17 (G): CA 44.601 44.601 44.523 0.078 RESID 17 (G): H 8.123 8.123 7.930 0.193 RESID 18 (A): N 123.792 123.792 123.643 0.149 RESID 18 (A): HA 4.150 4.150 4.354 -0.204 RESID 18 (A): C 176.098 176.098 176.978 -0.880 RESID 18 (A): CA 52.340 52.340 52.190 0.150 RESID 18 (A): CB 19.226 19.226 19.875 -0.649 RESID 18 (A): H 7.572 7.572 7.925 -0.353 RESID 19 (K): N 119.628 119.628 122.023 -2.395 RESID 19 (K): HA 5.051 5.051 4.435 0.616 RESID 19 (K): C 176.655 176.655 176.628 0.027 RESID 19 (K): CA 54.505 54.505 55.021 -0.516 RESID 19 (K): CB 35.815 35.815 32.413 3.402 RESID 19 (K): H 7.970 7.970 8.293 -0.323 RESID 20 (V): N 116.531 116.531 126.682 -10.151 RESID 20 (V): HA 4.617 4.617 4.001 0.616 RESID 20 (V): C 174.216 174.216 174.487 -0.271 RESID 20 (V): CA 60.059 60.059 62.858 -2.799 RESID 20 (V): CB 36.562 36.562 31.402 5.160 RESID 20 (V): H 8.757 8.757 8.628 0.129 RESID 21 (C): N 119.357 119.357 125.063 -5.706 RESID 21 (C): HA 4.852 4.852 4.905 -0.053 RESID 21 (C): C 172.912 172.912 174.287 -1.375 RESID 21 (C): CA 55.011 55.011 57.410 -2.400 RESID 21 (C): CB 46.324 46.324 30.359 15.965 RESID 21 (C): H 8.386 8.386 8.240 0.146 RESID 22 (N): N 121.561 121.561 121.761 -0.200 RESID 22 (N): HA 4.513 4.513 4.827 -0.314 RESID 22 (N): C 174.084 174.084 174.823 -0.739 RESID 22 (N): CA 52.542 52.542 52.941 -0.399 RESID 22 (N): CB 37.943 37.943 39.679 -1.736 RESID 22 (N): H 9.693 9.693 8.989 0.704 RESID 23 (D): N 121.712 121.712 119.040 2.672 RESID 23 (D): HA 4.309 4.309 4.551 -0.242 RESID 23 (D): C 174.448 174.448 175.723 -1.275 RESID 23 (D): CA 53.330 53.330 52.822 0.509 RESID 23 (D): CB 40.200 40.200 41.357 -1.157 RESID 23 (D): H 8.321 8.321 8.544 -0.223 RESID 24 (P): HA 4.365 4.365 4.541 -0.176 RESID 24 (P): C 174.513 174.513 175.563 -1.050 RESID 24 (P): CA 63.625 63.625 61.927 1.698 RESID 24 (P): CB 32.867 32.867 31.643 1.224 RESID 25 (W): N 125.765 125.765 119.596 6.169 RESID 25 (W): HA 4.710 4.710 4.561 0.149 RESID 25 (W): C 174.307 174.307 176.701 -2.394 RESID 25 (W): CA 56.733 56.733 57.563 -0.830 RESID 25 (W): CB 30.051 30.051 29.611 0.440 RESID 25 (W): H 8.334 8.334 7.260 1.074 RESID 26 (V): N 114.147 114.147 115.274 -1.127 RESID 26 (V): HA 4.371 4.371 4.702 -0.331 RESID 26 (V): C 174.295 174.295 174.856 -0.561 RESID 26 (V): CA 59.163 59.163 59.821 -0.658 RESID 26 (V): CB 35.278 35.278 35.327 -0.049 RESID 26 (V): H 8.952 8.952 8.552 0.400 RESID 27 (C): N 122.366 122.366 125.666 -3.300 RESID 27 (C): HA 4.365 4.365 4.711 -0.346 RESID 27 (C): C 174.268 174.268 175.328 -1.060 RESID 27 (C): CA 56.656 56.656 58.599 -1.943 RESID 27 (C): CB 39.867 39.867 26.117 13.750 RESID 27 (C): H 8.747 8.747 8.841 -0.094 RESID 28 (I): N 133.803 133.803 130.919 2.884 RESID 28 (I): HA 4.132 4.132 4.121 0.011 RESID 28 (I): C 177.492 177.492 176.351 1.141 RESID 28 (I): CA 58.495 58.495 60.692 -2.197 RESID 28 (I): CB 34.518 34.518 38.404 -3.886 RESID 28 (I): H 8.763 8.763 8.418 0.345 RESID 29 (L): N 128.360 128.360 130.164 -1.804 RESID 29 (L): HA 3.867 3.867 4.156 -0.289 RESID 29 (L): C 179.282 179.282 178.293 0.989 RESID 29 (L): CA 58.044 58.044 57.724 0.320 RESID 29 (L): CB 41.222 41.222 40.457 0.765 RESID 29 (L): H 8.452 8.452 8.882 -0.430 RESID 30 (T): N 108.140 108.140 114.680 -6.540 RESID 30 (T): HA 3.929 3.929 4.113 -0.184 RESID 30 (T): C 175.393 175.393 175.466 -0.073 RESID 30 (T): CA 64.119 64.119 64.656 -0.537 RESID 30 (T): CB 67.994 67.994 68.828 -0.834 RESID 30 (T): H 7.589 7.589 8.243 -0.654 RESID 31 (S): N 112.240 112.240 115.352 -3.112 RESID 31 (S): HA 4.446 4.446 4.565 -0.119 RESID 31 (S): C 174.912 174.912 174.685 0.227 RESID 31 (S): CA 56.859 56.859 58.308 -1.449 RESID 31 (S): CB 64.760 64.760 63.859 0.901 RESID 31 (S): H 7.002 7.002 7.763 -0.761 RESID 32 (S): N 118.529 118.529 115.749 2.780 RESID 32 (S): HA 3.604 3.604 4.180 -0.576 RESID 32 (S): C 174.998 174.998 173.342 1.656 RESID 32 (S): CA 59.523 59.523 60.076 -0.553 RESID 32 (S): CB 62.111 62.111 61.658 0.453 RESID 32 (S): H 8.558 8.558 8.072 0.486 RESID 33 (R): N 117.830 117.830 114.075 3.755 RESID 33 (R): HA 4.824 4.824 5.002 -0.178 RESID 33 (R): C 175.115 175.115 174.887 0.228 RESID 33 (R): CA 53.420 53.420 53.771 -0.351 RESID 33 (R): CB 34.536 34.536 33.524 1.012 RESID 33 (R): H 7.215 7.215 7.494 -0.279 RESID 34 (C): N 120.813 120.813 122.248 -1.435 RESID 34 (C): HA 5.060 5.060 4.977 0.083 RESID 34 (C): C 175.041 175.041 174.978 0.063 RESID 34 (C): CA 53.695 53.695 59.320 -5.625 RESID 34 (C): CB 41.109 41.109 25.479 15.630 RESID 34 (C): H 8.284 8.284 8.670 -0.386 RESID 35 (E): N 123.396 123.396 125.122 -1.726 RESID 35 (E): HA 4.755 4.755 4.706 0.049 RESID 35 (E): C 175.069 175.069 176.042 -0.973 RESID 35 (E): CA 54.341 54.341 54.612 -0.271 RESID 35 (E): CB 33.163 33.163 32.616 0.547 RESID 35 (E): H 9.226 9.226 8.575 0.651 RESID 36 (N): N 118.081 118.081 118.194 -0.113 RESID 36 (N): HA 5.089 5.089 4.963 0.126 RESID 36 (N): C 172.567 172.567 173.809 -1.242 RESID 36 (N): CA 52.454 52.454 52.132 0.322 RESID 36 (N): CB 38.398 38.398 37.946 0.452 RESID 36 (N): H 8.540 8.540 8.787 -0.247 N HA C CA CB H RESID 3 (E): 1.673 -0.650 0.473 2.439 -2.906 0.765 RESID 4 (C): 0.810 -0.186 0.154 -3.411 16.753 -0.467 RESID 5 (G): -6.511 ----- 0.401 2.325 ----- -0.324 RESID 6 (D): 0.930 0.558 -1.005 -0.334 -1.875 -0.392 RESID 7 (K): ----- -1.355 0.055 1.204 -0.018 ----- RESID 8 (D): -1.690 -0.260 -0.142 0.845 0.115 0.173 RESID 9 (E): 0.156 -0.269 -1.389 1.089 -4.235 0.174 RESID 10 (P): ----- 0.323 -1.037 -0.767 1.170 ----- RESID 11 (C): -4.082 -0.381 -0.213 -1.655 13.766 -0.530 RESID 12 (C): -0.860 -0.179 -0.987 -3.007 12.146 0.504 RESID 13 (G): 0.965 ----- -0.284 0.053 ----- 0.317 RESID 14 (R): -1.434 0.284 0.413 -0.437 2.378 -0.033 RESID 15 (P): ----- -0.056 -0.472 0.521 -0.054 ----- RESID 16 (D): -1.181 -0.197 -0.383 -2.228 -0.946 -0.604 RESID 17 (G): 3.005 ----- 0.202 0.078 ----- 0.193 RESID 18 (A): 0.149 -0.204 -0.880 0.150 -0.649 -0.353 RESID 19 (K): -2.395 0.616 0.027 -0.516 3.402 -0.323 RESID 20 (V): -10.151 0.616 -0.271 -2.799 5.160 0.129 RESID 21 (C): -5.706 -0.053 -1.375 -2.400 15.965 0.146 RESID 22 (N): -0.200 -0.314 -0.739 -0.399 -1.736 0.704 RESID 23 (D): 2.672 -0.242 -1.275 0.509 -1.157 -0.223 RESID 24 (P): ----- -0.176 -1.050 1.698 1.224 ----- RESID 25 (W): 6.169 0.149 -2.394 -0.830 0.440 1.074 RESID 26 (V): -1.127 -0.331 -0.561 -0.658 -0.049 0.400 RESID 27 (C): -3.300 -0.346 -1.060 -1.943 13.750 -0.094 RESID 28 (I): 2.884 0.011 1.141 -2.197 -3.886 0.345 RESID 29 (L): -1.804 -0.289 0.989 0.320 0.765 -0.430 RESID 30 (T): -6.540 -0.184 -0.073 -0.537 -0.834 -0.654 RESID 31 (S): -3.112 -0.119 0.227 -1.449 0.901 -0.761 RESID 32 (S): 2.780 -0.576 1.656 -0.553 0.453 0.486 RESID 33 (R): 3.755 -0.178 0.228 -0.351 1.012 -0.279 RESID 34 (C): -1.435 0.083 0.063 -5.625 15.630 -0.386 RESID 35 (E): -1.726 0.049 -0.973 -0.271 0.547 0.651 RESID 36 (N): -0.113 0.126 -1.242 0.322 0.452 -0.247 DATA CS_STAT_INFO N RMS: 3.458 ppm Count: 31 Average Difference: 0.859 +/- 3.405 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 39 Average Difference: 0.076 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 35 Average Difference: 0.345 +/- 0.820 ppm DATA CS_STAT_INFO CA RMS: 1.740 ppm Count: 35 Average Difference: 0.598 +/- 1.657 ppm DATA CS_STAT_INFO CB RMS: 6.738 ppm Count: 31 Average Difference: -2.829 +/- 6.217 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 31 Average Difference: 0.006 +/- 0.468 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 108.868 0.303 RESID 2 (G): C 173.848 173.848 173.979 -0.131 RESID 2 (G): CA 45.179 45.179 45.074 0.105 RESID 2 (G): H 8.599 8.599 8.376 0.223 RESID 3 (E): N 120.814 120.814 120.450 0.364 RESID 3 (E): HA 4.115 4.115 4.581 -0.466 RESID 3 (E): C 175.221 175.221 176.045 -0.824 RESID 3 (E): CA 57.148 57.148 55.098 2.050 RESID 3 (E): CB 29.301 29.301 30.776 -1.474 RESID 3 (E): H 8.477 8.477 7.857 0.620 RESID 4 (C): N 115.823 115.823 119.668 -3.845 RESID 4 (C): HA 4.906 4.906 5.144 -0.238 RESID 4 (C): C 174.789 174.789 176.034 -1.245 RESID 4 (C): CA 54.123 54.123 57.660 -3.537 RESID 4 (C): CB 46.590 46.590 27.620 18.970 RESID 4 (C): H 8.050 8.050 8.627 -0.577 RESID 5 (G): N 105.602 105.602 115.378 -9.776 RESID 5 (G): C 173.331 173.331 173.616 -0.285 RESID 5 (G): CA 47.689 47.689 45.339 2.350 RESID 5 (G): H 8.272 8.272 8.667 -0.395 RESID 6 (D): N 119.525 119.525 120.303 -0.778 RESID 6 (D): HA 5.176 5.176 4.888 0.288 RESID 6 (D): C 174.303 174.303 175.723 -1.420 RESID 6 (D): CA 51.824 51.824 52.793 -0.969 RESID 6 (D): CB 41.453 41.453 42.405 -0.952 RESID 6 (D): H 7.399 7.399 7.685 -0.286 RESID 7 (K): HA 2.390 2.390 3.612 -1.222 RESID 7 (K): C 176.491 176.491 176.122 0.369 RESID 7 (K): CA 57.908 57.908 57.180 0.728 RESID 7 (K): CB 31.315 31.315 30.977 0.338 RESID 8 (D): N 118.123 118.123 122.898 -4.775 RESID 8 (D): HA 3.973 3.973 4.093 -0.120 RESID 8 (D): C 174.603 174.603 175.040 -0.437 RESID 8 (D): CA 56.600 56.600 55.900 0.700 RESID 8 (D): CB 39.126 39.126 39.779 -0.653 RESID 8 (D): H 8.763 8.763 8.508 0.255 RESID 9 (E): N 119.080 119.080 117.765 1.315 RESID 9 (E): HA 4.467 4.467 4.809 -0.342 RESID 9 (E): C 172.723 172.723 174.372 -1.649 RESID 9 (E): CA 53.456 53.456 53.367 0.089 RESID 9 (E): CB 27.509 27.509 30.872 -3.363 RESID 9 (E): H 7.842 7.842 7.642 0.200 RESID 10 (P): HA 4.888 4.888 4.741 0.147 RESID 10 (P): C 175.963 175.963 176.796 -0.833 RESID 10 (P): CA 62.124 62.124 62.846 -0.722 RESID 10 (P): CB 32.371 32.371 31.265 1.106 RESID 11 (C): N 117.256 117.256 120.145 -2.889 RESID 11 (C): HA 4.394 4.394 4.647 -0.253 RESID 11 (C): C 175.560 175.560 175.894 -0.334 RESID 11 (C): CA 55.442 55.442 57.154 -1.712 RESID 11 (C): CB 40.671 40.671 26.693 13.978 RESID 11 (C): H 7.440 7.440 7.917 -0.477 RESID 12 (C): N 122.475 122.475 123.388 -0.913 RESID 12 (C): HA 4.628 4.628 4.721 -0.093 RESID 12 (C): C 174.330 174.330 175.641 -1.311 RESID 12 (C): CA 53.235 53.235 57.357 -4.122 RESID 12 (C): CB 40.251 40.251 26.762 13.489 RESID 12 (C): H 9.249 9.249 8.460 0.789 RESID 13 (G): N 110.237 110.237 111.606 -1.369 RESID 13 (G): C 173.730 173.730 174.221 -0.491 RESID 13 (G): CA 44.775 44.775 44.598 0.177 RESID 13 (G): H 8.676 8.676 8.387 0.289 RESID 14 (R): N 123.065 123.065 125.287 -2.222 RESID 14 (R): HA 4.669 4.669 4.444 0.225 RESID 14 (R): C 176.773 176.773 177.077 -0.304 RESID 14 (R): CA 53.641 53.641 54.161 -0.520 RESID 14 (R): CB 31.731 31.731 29.406 2.325 RESID 14 (R): H 8.255 8.255 8.366 -0.111 RESID 15 (P): HA 4.223 4.223 4.349 -0.126 RESID 15 (P): C 176.628 176.628 176.599 0.029 RESID 15 (P): CA 65.242 65.242 64.562 0.680 RESID 15 (P): CB 31.726 31.726 31.682 0.044 RESID 16 (D): N 113.958 113.958 115.079 -1.121 RESID 16 (D): HA 4.374 4.374 4.568 -0.194 RESID 16 (D): C 176.667 176.667 176.886 -0.219 RESID 16 (D): CA 53.356 53.356 53.784 -0.428 RESID 16 (D): CB 39.558 39.558 40.602 -1.044 RESID 16 (D): H 7.732 7.732 8.281 -0.549 RESID 17 (G): N 108.298 108.298 106.623 1.675 RESID 17 (G): C 174.120 174.120 174.055 0.065 RESID 17 (G): CA 44.601 44.601 44.738 -0.137 RESID 17 (G): H 8.123 8.123 7.896 0.227 RESID 18 (A): N 123.792 123.792 123.427 0.365 RESID 18 (A): HA 4.150 4.150 4.324 -0.174 RESID 18 (A): C 176.098 176.098 176.595 -0.497 RESID 18 (A): CA 52.340 52.340 52.261 0.079 RESID 18 (A): CB 19.226 19.226 19.630 -0.404 RESID 18 (A): H 7.572 7.572 7.583 -0.011 RESID 19 (K): N 119.628 119.628 122.529 -2.901 RESID 19 (K): HA 5.051 5.051 4.363 0.688 RESID 19 (K): C 176.655 176.655 176.028 0.627 RESID 19 (K): CA 54.505 54.505 55.119 -0.614 RESID 19 (K): CB 35.815 35.815 32.776 3.039 RESID 19 (K): H 7.970 7.970 8.311 -0.341 RESID 20 (V): N 116.531 116.531 127.074 -10.543 RESID 20 (V): HA 4.617 4.617 4.083 0.534 RESID 20 (V): C 174.216 174.216 174.443 -0.227 RESID 20 (V): CA 60.059 60.059 62.377 -2.318 RESID 20 (V): CB 36.562 36.562 31.709 4.853 RESID 20 (V): H 8.757 8.757 8.254 0.503 RESID 21 (C): N 119.357 119.357 125.815 -6.458 RESID 21 (C): HA 4.852 4.852 4.879 -0.027 RESID 21 (C): C 172.912 172.912 173.832 -0.920 RESID 21 (C): CA 55.011 55.011 57.550 -2.539 RESID 21 (C): CB 46.324 46.324 30.234 16.090 RESID 21 (C): H 8.386 8.386 8.392 -0.006 RESID 22 (N): N 121.561 121.561 121.303 0.258 RESID 22 (N): HA 4.513 4.513 4.815 -0.302 RESID 22 (N): C 174.084 174.084 174.574 -0.490 RESID 22 (N): CA 52.542 52.542 52.774 -0.232 RESID 22 (N): CB 37.943 37.943 39.912 -1.969 RESID 22 (N): H 9.693 9.693 8.848 0.845 RESID 23 (D): N 121.712 121.712 118.716 2.996 RESID 23 (D): HA 4.309 4.309 4.495 -0.186 RESID 23 (D): C 174.448 174.448 175.250 -0.802 RESID 23 (D): CA 53.330 53.330 52.516 0.814 RESID 23 (D): CB 40.200 40.200 41.135 -0.935 RESID 23 (D): H 8.321 8.321 8.498 -0.177 RESID 24 (P): HA 4.365 4.365 4.403 -0.038 RESID 24 (P): C 174.513 174.513 175.858 -1.345 RESID 24 (P): CA 63.625 63.625 62.031 1.594 RESID 24 (P): CB 32.867 32.867 31.574 1.293 RESID 25 (W): N 125.765 125.765 120.212 5.553 RESID 25 (W): HA 4.710 4.710 4.574 0.136 RESID 25 (W): C 174.307 174.307 176.716 -2.409 RESID 25 (W): CA 56.733 56.733 56.938 -0.205 RESID 25 (W): CB 30.051 30.051 29.721 0.330 RESID 25 (W): H 8.334 8.334 7.069 1.265 RESID 26 (V): N 114.147 114.147 116.369 -2.222 RESID 26 (V): HA 4.371 4.371 4.663 -0.292 RESID 26 (V): C 174.295 174.295 174.911 -0.616 RESID 26 (V): CA 59.163 59.163 59.876 -0.713 RESID 26 (V): CB 35.278 35.278 35.150 0.128 RESID 26 (V): H 8.952 8.952 8.906 0.046 RESID 27 (C): N 122.366 122.366 124.944 -2.578 RESID 27 (C): HA 4.365 4.365 4.773 -0.408 RESID 27 (C): C 174.268 174.268 175.658 -1.390 RESID 27 (C): CA 56.656 56.656 58.542 -1.886 RESID 27 (C): CB 39.867 39.867 26.156 13.711 RESID 27 (C): H 8.747 8.747 8.587 0.160 RESID 28 (I): N 133.803 133.803 130.896 2.907 RESID 28 (I): HA 4.132 4.132 4.169 -0.037 RESID 28 (I): C 177.492 177.492 176.288 1.204 RESID 28 (I): CA 58.495 58.495 60.654 -2.159 RESID 28 (I): CB 34.518 34.518 38.354 -3.836 RESID 28 (I): H 8.763 8.763 8.637 0.126 RESID 29 (L): N 128.360 128.360 130.481 -2.121 RESID 29 (L): HA 3.867 3.867 4.182 -0.315 RESID 29 (L): C 179.282 179.282 178.097 1.185 RESID 29 (L): CA 58.044 58.044 57.560 0.484 RESID 29 (L): CB 41.222 41.222 40.388 0.834 RESID 29 (L): H 8.452 8.452 8.889 -0.437 RESID 30 (T): N 108.140 108.140 114.528 -6.388 RESID 30 (T): HA 3.929 3.929 4.133 -0.204 RESID 30 (T): C 175.393 175.393 175.464 -0.071 RESID 30 (T): CA 64.119 64.119 64.701 -0.582 RESID 30 (T): CB 67.994 67.994 68.739 -0.745 RESID 30 (T): H 7.589 7.589 8.275 -0.686 RESID 31 (S): N 112.240 112.240 115.240 -3.000 RESID 31 (S): HA 4.446 4.446 4.572 -0.126 RESID 31 (S): C 174.912 174.912 174.585 0.327 RESID 31 (S): CA 56.859 56.859 58.478 -1.619 RESID 31 (S): CB 64.760 64.760 63.865 0.895 RESID 31 (S): H 7.002 7.002 7.598 -0.596 RESID 32 (S): N 118.529 118.529 116.289 2.240 RESID 32 (S): HA 3.604 3.604 4.071 -0.467 RESID 32 (S): C 174.998 174.998 173.151 1.847 RESID 32 (S): CA 59.523 59.523 59.904 -0.381 RESID 32 (S): CB 62.111 62.111 61.084 1.027 RESID 32 (S): H 8.558 8.558 8.146 0.412 RESID 33 (R): N 117.830 117.830 113.810 4.020 RESID 33 (R): HA 4.824 4.824 5.081 -0.257 RESID 33 (R): C 175.115 175.115 174.851 0.264 RESID 33 (R): CA 53.420 53.420 54.043 -0.623 RESID 33 (R): CB 34.536 34.536 33.595 0.941 RESID 33 (R): H 7.215 7.215 7.609 -0.394 RESID 34 (C): N 120.813 120.813 122.262 -1.449 RESID 34 (C): HA 5.060 5.060 4.950 0.110 RESID 34 (C): C 175.041 175.041 174.873 0.168 RESID 34 (C): CA 53.695 53.695 59.171 -5.476 RESID 34 (C): CB 41.109 41.109 25.223 15.886 RESID 34 (C): H 8.284 8.284 8.680 -0.396 RESID 35 (E): N 123.396 123.396 125.011 -1.615 RESID 35 (E): HA 4.755 4.755 4.569 0.186 RESID 35 (E): C 175.069 175.069 175.267 -0.198 RESID 35 (E): CA 54.341 54.341 54.485 -0.144 RESID 35 (E): CB 33.163 33.163 34.001 -0.838 RESID 35 (E): H 9.226 9.226 8.796 0.430 RESID 36 (N): N 118.081 118.081 117.837 0.244 RESID 36 (N): HA 5.089 5.089 5.049 0.040 RESID 36 (N): C 172.567 172.567 174.022 -1.455 RESID 36 (N): CA 52.454 52.454 52.524 -0.070 RESID 36 (N): CB 38.398 38.398 37.931 0.467 RESID 36 (N): H 8.540 8.540 8.832 -0.292 N HA C CA CB H RESID 3 (E): 0.364 -0.466 -0.824 2.050 -1.474 0.620 RESID 4 (C): -3.845 -0.238 -1.245 -3.537 18.970 -0.577 RESID 5 (G): -9.776 ----- -0.285 2.350 ----- -0.395 RESID 6 (D): -0.778 0.288 -1.420 -0.969 -0.952 -0.286 RESID 7 (K): ----- -1.222 0.369 0.728 0.338 ----- RESID 8 (D): -4.775 -0.120 -0.437 0.700 -0.653 0.255 RESID 9 (E): 1.315 -0.342 -1.649 0.089 -3.363 0.200 RESID 10 (P): ----- 0.147 -0.833 -0.722 1.106 ----- RESID 11 (C): -2.889 -0.253 -0.334 -1.712 13.978 -0.477 RESID 12 (C): -0.913 -0.093 -1.311 -4.122 13.489 0.789 RESID 13 (G): -1.369 ----- -0.491 0.177 ----- 0.289 RESID 14 (R): -2.222 0.225 -0.304 -0.520 2.325 -0.111 RESID 15 (P): ----- -0.126 0.029 0.680 0.044 ----- RESID 16 (D): -1.121 -0.194 -0.219 -0.428 -1.044 -0.549 RESID 17 (G): 1.675 ----- 0.065 -0.137 ----- 0.227 RESID 18 (A): 0.365 -0.174 -0.497 0.079 -0.404 -0.011 RESID 19 (K): -2.901 0.688 0.627 -0.614 3.039 -0.341 RESID 20 (V): -10.543 0.534 -0.227 -2.318 4.853 0.503 RESID 21 (C): -6.458 -0.027 -0.920 -2.539 16.090 -0.006 RESID 22 (N): 0.258 -0.302 -0.490 -0.232 -1.969 0.845 RESID 23 (D): 2.996 -0.186 -0.802 0.814 -0.935 -0.177 RESID 24 (P): ----- -0.038 -1.345 1.594 1.293 ----- RESID 25 (W): 5.553 0.136 -2.409 -0.205 0.330 1.265 RESID 26 (V): -2.222 -0.292 -0.616 -0.713 0.128 0.046 RESID 27 (C): -2.578 -0.408 -1.390 -1.886 13.711 0.160 RESID 28 (I): 2.907 -0.037 1.204 -2.159 -3.836 0.126 RESID 29 (L): -2.121 -0.315 1.185 0.484 0.834 -0.437 RESID 30 (T): -6.388 -0.204 -0.071 -0.582 -0.745 -0.686 RESID 31 (S): -3.000 -0.126 0.327 -1.619 0.895 -0.596 RESID 32 (S): 2.240 -0.467 1.847 -0.381 1.027 0.412 RESID 33 (R): 4.020 -0.257 0.264 -0.623 0.941 -0.394 RESID 34 (C): -1.449 0.110 0.168 -5.476 15.886 -0.396 RESID 35 (E): -1.615 0.186 -0.198 -0.144 -0.838 0.430 RESID 36 (N): 0.244 0.040 -1.455 -0.070 0.467 -0.292 DATA CS_STAT_INFO N RMS: 3.841 ppm Count: 31 Average Difference: 1.443 +/- 3.619 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 39 Average Difference: 0.061 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.945 ppm Count: 35 Average Difference: 0.395 +/- 0.871 ppm DATA CS_STAT_INFO CA RMS: 1.720 ppm Count: 35 Average Difference: 0.625 +/- 1.626 ppm DATA CS_STAT_INFO CB RMS: 6.998 ppm Count: 31 Average Difference: -3.017 +/- 6.419 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 31 Average Difference: -0.021 +/- 0.480 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 108.941 0.230 RESID 2 (G): C 173.848 173.848 174.162 -0.314 RESID 2 (G): CA 45.179 45.179 45.632 -0.453 RESID 2 (G): H 8.599 8.599 8.725 -0.126 RESID 3 (E): N 120.814 120.814 117.575 3.239 RESID 3 (E): HA 4.115 4.115 5.027 -0.912 RESID 3 (E): C 175.221 175.221 174.953 0.268 RESID 3 (E): CA 57.148 57.148 54.935 2.213 RESID 3 (E): CB 29.301 29.301 32.489 -3.188 RESID 3 (E): H 8.477 8.477 7.666 0.811 RESID 4 (C): N 115.823 115.823 116.575 -0.752 RESID 4 (C): HA 4.906 4.906 4.889 0.017 RESID 4 (C): C 174.789 174.789 174.745 0.044 RESID 4 (C): CA 54.123 54.123 58.258 -4.135 RESID 4 (C): CB 46.590 46.590 30.180 16.410 RESID 4 (C): H 8.050 8.050 8.497 -0.447 RESID 5 (G): N 105.602 105.602 110.941 -5.339 RESID 5 (G): C 173.331 173.331 173.590 -0.259 RESID 5 (G): CA 47.689 47.689 45.453 2.236 RESID 5 (G): H 8.272 8.272 8.690 -0.418 RESID 6 (D): N 119.525 119.525 119.360 0.165 RESID 6 (D): HA 5.176 5.176 4.974 0.202 RESID 6 (D): C 174.303 174.303 175.627 -1.324 RESID 6 (D): CA 51.824 51.824 52.974 -1.150 RESID 6 (D): CB 41.453 41.453 42.811 -1.358 RESID 6 (D): H 7.399 7.399 8.004 -0.605 RESID 7 (K): HA 2.390 2.390 3.732 -1.342 RESID 7 (K): C 176.491 176.491 176.308 0.183 RESID 7 (K): CA 57.908 57.908 57.175 0.733 RESID 7 (K): CB 31.315 31.315 31.194 0.121 RESID 8 (D): N 118.123 118.123 122.096 -3.973 RESID 8 (D): HA 3.973 3.973 4.123 -0.150 RESID 8 (D): C 174.603 174.603 174.843 -0.240 RESID 8 (D): CA 56.600 56.600 55.643 0.957 RESID 8 (D): CB 39.126 39.126 39.464 -0.338 RESID 8 (D): H 8.763 8.763 8.625 0.138 RESID 9 (E): N 119.080 119.080 118.411 0.669 RESID 9 (E): HA 4.467 4.467 4.715 -0.248 RESID 9 (E): C 172.723 172.723 174.373 -1.650 RESID 9 (E): CA 53.456 53.456 52.526 0.930 RESID 9 (E): CB 27.509 27.509 31.731 -4.222 RESID 9 (E): H 7.842 7.842 7.628 0.214 RESID 10 (P): HA 4.888 4.888 4.450 0.438 RESID 10 (P): C 175.963 175.963 176.837 -0.874 RESID 10 (P): CA 62.124 62.124 63.057 -0.933 RESID 10 (P): CB 32.371 32.371 30.946 1.425 RESID 11 (C): N 117.256 117.256 121.208 -3.952 RESID 11 (C): HA 4.394 4.394 4.842 -0.448 RESID 11 (C): C 175.560 175.560 176.004 -0.444 RESID 11 (C): CA 55.442 55.442 56.866 -1.424 RESID 11 (C): CB 40.671 40.671 26.396 14.275 RESID 11 (C): H 7.440 7.440 7.961 -0.521 RESID 12 (C): N 122.475 122.475 123.871 -1.396 RESID 12 (C): HA 4.628 4.628 4.632 -0.004 RESID 12 (C): C 174.330 174.330 175.671 -1.341 RESID 12 (C): CA 53.235 53.235 57.108 -3.873 RESID 12 (C): CB 40.251 40.251 26.500 13.751 RESID 12 (C): H 9.249 9.249 8.442 0.807 RESID 13 (G): N 110.237 110.237 112.757 -2.520 RESID 13 (G): C 173.730 173.730 174.016 -0.286 RESID 13 (G): CA 44.775 44.775 44.732 0.043 RESID 13 (G): H 8.676 8.676 8.441 0.235 RESID 14 (R): N 123.065 123.065 126.044 -2.979 RESID 14 (R): HA 4.669 4.669 4.273 0.396 RESID 14 (R): C 176.773 176.773 176.481 0.292 RESID 14 (R): CA 53.641 53.641 55.406 -1.765 RESID 14 (R): CB 31.731 31.731 29.706 2.025 RESID 14 (R): H 8.255 8.255 8.174 0.081 RESID 15 (P): HA 4.223 4.223 4.229 -0.006 RESID 15 (P): C 176.628 176.628 176.863 -0.235 RESID 15 (P): CA 65.242 65.242 64.779 0.463 RESID 15 (P): CB 31.726 31.726 31.538 0.188 RESID 16 (D): N 113.958 113.958 114.346 -0.388 RESID 16 (D): HA 4.374 4.374 4.526 -0.152 RESID 16 (D): C 176.667 176.667 177.214 -0.547 RESID 16 (D): CA 53.356 53.356 54.320 -0.964 RESID 16 (D): CB 39.558 39.558 41.018 -1.460 RESID 16 (D): H 7.732 7.732 8.340 -0.608 RESID 17 (G): N 108.298 108.298 108.135 0.163 RESID 17 (G): C 174.120 174.120 173.472 0.648 RESID 17 (G): CA 44.601 44.601 44.644 -0.043 RESID 17 (G): H 8.123 8.123 7.990 0.133 RESID 18 (A): N 123.792 123.792 124.319 -0.527 RESID 18 (A): HA 4.150 4.150 4.318 -0.168 RESID 18 (A): C 176.098 176.098 176.709 -0.611 RESID 18 (A): CA 52.340 52.340 52.152 0.188 RESID 18 (A): CB 19.226 19.226 19.472 -0.246 RESID 18 (A): H 7.572 7.572 7.633 -0.061 RESID 19 (K): N 119.628 119.628 124.611 -4.983 RESID 19 (K): HA 5.051 5.051 4.299 0.752 RESID 19 (K): C 176.655 176.655 175.448 1.207 RESID 19 (K): CA 54.505 54.505 55.129 -0.624 RESID 19 (K): CB 35.815 35.815 31.901 3.913 RESID 19 (K): H 7.970 7.970 8.585 -0.615 RESID 20 (V): N 116.531 116.531 126.488 -9.957 RESID 20 (V): HA 4.617 4.617 4.049 0.568 RESID 20 (V): C 174.216 174.216 174.770 -0.554 RESID 20 (V): CA 60.059 60.059 62.404 -2.345 RESID 20 (V): CB 36.562 36.562 31.021 5.541 RESID 20 (V): H 8.757 8.757 7.996 0.761 RESID 21 (C): N 119.357 119.357 125.270 -5.913 RESID 21 (C): HA 4.852 4.852 4.794 0.058 RESID 21 (C): C 172.912 172.912 173.802 -0.890 RESID 21 (C): CA 55.011 55.011 57.879 -2.868 RESID 21 (C): CB 46.324 46.324 30.921 15.403 RESID 21 (C): H 8.386 8.386 8.459 -0.073 RESID 22 (N): N 121.561 121.561 121.533 0.028 RESID 22 (N): HA 4.513 4.513 4.730 -0.217 RESID 22 (N): C 174.084 174.084 174.532 -0.448 RESID 22 (N): CA 52.542 52.542 52.937 -0.395 RESID 22 (N): CB 37.943 37.943 39.465 -1.522 RESID 22 (N): H 9.693 9.693 8.798 0.895 RESID 23 (D): N 121.712 121.712 121.903 -0.191 RESID 23 (D): HA 4.309 4.309 4.587 -0.278 RESID 23 (D): C 174.448 174.448 175.636 -1.188 RESID 23 (D): CA 53.330 53.330 52.495 0.835 RESID 23 (D): CB 40.200 40.200 40.668 -0.468 RESID 23 (D): H 8.321 8.321 8.538 -0.217 RESID 24 (P): HA 4.365 4.365 4.429 -0.064 RESID 24 (P): C 174.513 174.513 175.924 -1.411 RESID 24 (P): CA 63.625 63.625 62.383 1.242 RESID 24 (P): CB 32.867 32.867 32.155 0.712 RESID 25 (W): N 125.765 125.765 120.215 5.550 RESID 25 (W): HA 4.710 4.710 4.570 0.140 RESID 25 (W): C 174.307 174.307 176.893 -2.586 RESID 25 (W): CA 56.733 56.733 56.662 0.071 RESID 25 (W): CB 30.051 30.051 29.553 0.498 RESID 25 (W): H 8.334 8.334 6.969 1.365 RESID 26 (V): N 114.147 114.147 117.135 -2.988 RESID 26 (V): HA 4.371 4.371 4.715 -0.344 RESID 26 (V): C 174.295 174.295 174.988 -0.693 RESID 26 (V): CA 59.163 59.163 59.919 -0.756 RESID 26 (V): CB 35.278 35.278 35.041 0.237 RESID 26 (V): H 8.952 8.952 8.562 0.390 RESID 27 (C): N 122.366 122.366 125.748 -3.382 RESID 27 (C): HA 4.365 4.365 4.759 -0.394 RESID 27 (C): C 174.268 174.268 175.486 -1.218 RESID 27 (C): CA 56.656 56.656 58.570 -1.914 RESID 27 (C): CB 39.867 39.867 26.058 13.809 RESID 27 (C): H 8.747 8.747 8.862 -0.115 RESID 28 (I): N 133.803 133.803 131.213 2.590 RESID 28 (I): HA 4.132 4.132 4.102 0.030 RESID 28 (I): C 177.492 177.492 176.246 1.246 RESID 28 (I): CA 58.495 58.495 60.872 -2.377 RESID 28 (I): CB 34.518 34.518 38.077 -3.559 RESID 28 (I): H 8.763 8.763 8.565 0.198 RESID 29 (L): N 128.360 128.360 130.240 -1.880 RESID 29 (L): HA 3.867 3.867 4.157 -0.290 RESID 29 (L): C 179.282 179.282 178.093 1.189 RESID 29 (L): CA 58.044 58.044 57.277 0.767 RESID 29 (L): CB 41.222 41.222 40.196 1.026 RESID 29 (L): H 8.452 8.452 8.872 -0.420 RESID 30 (T): N 108.140 108.140 115.086 -6.946 RESID 30 (T): HA 3.929 3.929 4.120 -0.191 RESID 30 (T): C 175.393 175.393 175.783 -0.390 RESID 30 (T): CA 64.119 64.119 64.745 -0.626 RESID 30 (T): CB 67.994 67.994 68.733 -0.739 RESID 30 (T): H 7.589 7.589 8.219 -0.630 RESID 31 (S): N 112.240 112.240 116.200 -3.960 RESID 31 (S): HA 4.446 4.446 4.477 -0.031 RESID 31 (S): C 174.912 174.912 174.687 0.225 RESID 31 (S): CA 56.859 56.859 58.699 -1.840 RESID 31 (S): CB 64.760 64.760 63.714 1.046 RESID 31 (S): H 7.002 7.002 7.845 -0.843 RESID 32 (S): N 118.529 118.529 114.799 3.730 RESID 32 (S): HA 3.604 3.604 4.108 -0.504 RESID 32 (S): C 174.998 174.998 173.384 1.614 RESID 32 (S): CA 59.523 59.523 59.956 -0.433 RESID 32 (S): CB 62.111 62.111 61.443 0.668 RESID 32 (S): H 8.558 8.558 7.991 0.567 RESID 33 (R): N 117.830 117.830 114.313 3.517 RESID 33 (R): HA 4.824 4.824 5.038 -0.214 RESID 33 (R): C 175.115 175.115 174.925 0.190 RESID 33 (R): CA 53.420 53.420 53.702 -0.282 RESID 33 (R): CB 34.536 34.536 33.705 0.831 RESID 33 (R): H 7.215 7.215 7.505 -0.290 RESID 34 (C): N 120.813 120.813 122.051 -1.238 RESID 34 (C): HA 5.060 5.060 5.012 0.048 RESID 34 (C): C 175.041 175.041 174.930 0.111 RESID 34 (C): CA 53.695 53.695 58.991 -5.296 RESID 34 (C): CB 41.109 41.109 25.363 15.746 RESID 34 (C): H 8.284 8.284 8.697 -0.413 RESID 35 (E): N 123.396 123.396 124.041 -0.645 RESID 35 (E): HA 4.755 4.755 4.627 0.128 RESID 35 (E): C 175.069 175.069 175.493 -0.424 RESID 35 (E): CA 54.341 54.341 54.573 -0.232 RESID 35 (E): CB 33.163 33.163 34.277 -1.114 RESID 35 (E): H 9.226 9.226 8.842 0.384 RESID 36 (N): N 118.081 118.081 118.522 -0.441 RESID 36 (N): HA 5.089 5.089 5.113 -0.024 RESID 36 (N): C 172.567 172.567 173.979 -1.412 RESID 36 (N): CA 52.454 52.454 52.025 0.429 RESID 36 (N): CB 38.398 38.398 37.892 0.506 RESID 36 (N): H 8.540 8.540 8.679 -0.139 N HA C CA CB H RESID 3 (E): 3.239 -0.912 0.268 2.213 -3.188 0.811 RESID 4 (C): -0.752 0.017 0.044 -4.135 16.410 -0.447 RESID 5 (G): -5.339 ----- -0.259 2.236 ----- -0.418 RESID 6 (D): 0.165 0.202 -1.324 -1.150 -1.358 -0.605 RESID 7 (K): ----- -1.342 0.183 0.733 0.121 ----- RESID 8 (D): -3.973 -0.150 -0.240 0.957 -0.338 0.138 RESID 9 (E): 0.669 -0.248 -1.650 0.930 -4.222 0.214 RESID 10 (P): ----- 0.438 -0.874 -0.933 1.425 ----- RESID 11 (C): -3.952 -0.448 -0.444 -1.424 14.275 -0.521 RESID 12 (C): -1.396 -0.004 -1.341 -3.873 13.751 0.807 RESID 13 (G): -2.520 ----- -0.286 0.043 ----- 0.235 RESID 14 (R): -2.979 0.396 0.292 -1.765 2.025 0.081 RESID 15 (P): ----- -0.006 -0.235 0.463 0.188 ----- RESID 16 (D): -0.388 -0.152 -0.547 -0.964 -1.460 -0.608 RESID 17 (G): 0.163 ----- 0.648 -0.043 ----- 0.133 RESID 18 (A): -0.527 -0.168 -0.611 0.188 -0.246 -0.061 RESID 19 (K): -4.983 0.752 1.207 -0.624 3.913 -0.615 RESID 20 (V): -9.957 0.568 -0.554 -2.345 5.541 0.761 RESID 21 (C): -5.913 0.058 -0.890 -2.868 15.403 -0.073 RESID 22 (N): 0.028 -0.217 -0.448 -0.395 -1.522 0.895 RESID 23 (D): -0.191 -0.278 -1.188 0.835 -0.468 -0.217 RESID 24 (P): ----- -0.064 -1.411 1.242 0.712 ----- RESID 25 (W): 5.550 0.140 -2.586 0.071 0.498 1.365 RESID 26 (V): -2.988 -0.344 -0.693 -0.756 0.237 0.390 RESID 27 (C): -3.382 -0.394 -1.218 -1.914 13.809 -0.115 RESID 28 (I): 2.590 0.030 1.246 -2.377 -3.559 0.198 RESID 29 (L): -1.880 -0.290 1.189 0.767 1.026 -0.420 RESID 30 (T): -6.946 -0.191 -0.390 -0.626 -0.739 -0.630 RESID 31 (S): -3.960 -0.031 0.225 -1.840 1.046 -0.843 RESID 32 (S): 3.730 -0.504 1.614 -0.433 0.668 0.567 RESID 33 (R): 3.517 -0.214 0.190 -0.282 0.831 -0.290 RESID 34 (C): -1.238 0.048 0.111 -5.296 15.746 -0.413 RESID 35 (E): -0.645 0.128 -0.424 -0.232 -1.114 0.384 RESID 36 (N): -0.441 -0.024 -1.412 0.429 0.506 -0.139 DATA CS_STAT_INFO N RMS: 3.600 ppm Count: 31 Average Difference: 1.434 +/- 3.357 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 39 Average Difference: 0.051 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 35 Average Difference: 0.346 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 1.792 ppm Count: 35 Average Difference: 0.675 +/- 1.684 ppm DATA CS_STAT_INFO CB RMS: 6.824 ppm Count: 31 Average Difference: -2.901 +/- 6.279 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 31 Average Difference: -0.014 +/- 0.540 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 109.063 0.108 RESID 2 (G): C 173.848 173.848 174.229 -0.381 RESID 2 (G): CA 45.179 45.179 45.341 -0.162 RESID 2 (G): H 8.599 8.599 8.722 -0.123 RESID 3 (E): N 120.814 120.814 120.116 0.698 RESID 3 (E): HA 4.115 4.115 4.656 -0.541 RESID 3 (E): C 175.221 175.221 174.862 0.359 RESID 3 (E): CA 57.148 57.148 55.385 1.763 RESID 3 (E): CB 29.301 29.301 31.593 -2.292 RESID 3 (E): H 8.477 8.477 8.207 0.270 RESID 4 (C): N 115.823 115.823 115.586 0.237 RESID 4 (C): HA 4.906 4.906 5.382 -0.476 RESID 4 (C): C 174.789 174.789 175.051 -0.262 RESID 4 (C): CA 54.123 54.123 57.088 -2.965 RESID 4 (C): CB 46.590 46.590 29.882 16.708 RESID 4 (C): H 8.050 8.050 8.359 -0.309 RESID 5 (G): N 105.602 105.602 113.594 -7.992 RESID 5 (G): C 173.331 173.331 173.375 -0.044 RESID 5 (G): CA 47.689 47.689 45.276 2.413 RESID 5 (G): H 8.272 8.272 8.889 -0.617 RESID 6 (D): N 119.525 119.525 119.291 0.234 RESID 6 (D): HA 5.176 5.176 4.889 0.287 RESID 6 (D): C 174.303 174.303 175.229 -0.926 RESID 6 (D): CA 51.824 51.824 53.061 -1.237 RESID 6 (D): CB 41.453 41.453 42.221 -0.768 RESID 6 (D): H 7.399 7.399 7.982 -0.583 RESID 7 (K): HA 2.390 2.390 3.820 -1.430 RESID 7 (K): C 176.491 176.491 176.062 0.429 RESID 7 (K): CA 57.908 57.908 57.653 0.255 RESID 7 (K): CB 31.315 31.315 31.194 0.121 RESID 8 (D): N 118.123 118.123 121.680 -3.557 RESID 8 (D): HA 3.973 3.973 4.147 -0.174 RESID 8 (D): C 174.603 174.603 175.130 -0.527 RESID 8 (D): CA 56.600 56.600 55.541 1.059 RESID 8 (D): CB 39.126 39.126 39.700 -0.575 RESID 8 (D): H 8.763 8.763 8.294 0.469 RESID 9 (E): N 119.080 119.080 118.670 0.410 RESID 9 (E): HA 4.467 4.467 4.758 -0.291 RESID 9 (E): C 172.723 172.723 174.291 -1.568 RESID 9 (E): CA 53.456 53.456 52.601 0.855 RESID 9 (E): CB 27.509 27.509 31.828 -4.319 RESID 9 (E): H 7.842 7.842 7.704 0.138 RESID 10 (P): HA 4.888 4.888 4.610 0.278 RESID 10 (P): C 175.963 175.963 176.800 -0.837 RESID 10 (P): CA 62.124 62.124 63.005 -0.881 RESID 10 (P): CB 32.371 32.371 31.463 0.908 RESID 11 (C): N 117.256 117.256 119.690 -2.434 RESID 11 (C): HA 4.394 4.394 5.022 -0.628 RESID 11 (C): C 175.560 175.560 176.044 -0.484 RESID 11 (C): CA 55.442 55.442 56.389 -0.947 RESID 11 (C): CB 40.671 40.671 27.785 12.886 RESID 11 (C): H 7.440 7.440 8.137 -0.697 RESID 12 (C): N 122.475 122.475 122.723 -0.248 RESID 12 (C): HA 4.628 4.628 4.794 -0.166 RESID 12 (C): C 174.330 174.330 175.787 -1.457 RESID 12 (C): CA 53.235 53.235 56.627 -3.392 RESID 12 (C): CB 40.251 40.251 26.021 14.230 RESID 12 (C): H 9.249 9.249 8.796 0.453 RESID 13 (G): N 110.237 110.237 112.878 -2.641 RESID 13 (G): C 173.730 173.730 173.871 -0.141 RESID 13 (G): CA 44.775 44.775 44.590 0.185 RESID 13 (G): H 8.676 8.676 8.348 0.328 RESID 14 (R): N 123.065 123.065 126.081 -3.016 RESID 14 (R): HA 4.669 4.669 4.249 0.420 RESID 14 (R): C 176.773 176.773 176.901 -0.128 RESID 14 (R): CA 53.641 53.641 55.385 -1.744 RESID 14 (R): CB 31.731 31.731 29.644 2.087 RESID 14 (R): H 8.255 8.255 8.077 0.178 RESID 15 (P): HA 4.223 4.223 4.257 -0.034 RESID 15 (P): C 176.628 176.628 176.518 0.110 RESID 15 (P): CA 65.242 65.242 64.922 0.320 RESID 15 (P): CB 31.726 31.726 31.314 0.412 RESID 16 (D): N 113.958 113.958 116.933 -2.975 RESID 16 (D): HA 4.374 4.374 4.532 -0.158 RESID 16 (D): C 176.667 176.667 176.954 -0.287 RESID 16 (D): CA 53.356 53.356 53.690 -0.334 RESID 16 (D): CB 39.558 39.558 40.047 -0.489 RESID 16 (D): H 7.732 7.732 7.931 -0.199 RESID 17 (G): N 108.298 108.298 109.561 -1.263 RESID 17 (G): C 174.120 174.120 173.441 0.679 RESID 17 (G): CA 44.601 44.601 44.992 -0.391 RESID 17 (G): H 8.123 8.123 8.066 0.057 RESID 18 (A): N 123.792 123.792 122.745 1.047 RESID 18 (A): HA 4.150 4.150 4.574 -0.424 RESID 18 (A): C 176.098 176.098 176.501 -0.403 RESID 18 (A): CA 52.340 52.340 50.764 1.576 RESID 18 (A): CB 19.226 19.226 19.918 -0.692 RESID 18 (A): H 7.572 7.572 7.480 0.092 RESID 19 (K): N 119.628 119.628 125.753 -6.125 RESID 19 (K): HA 5.051 5.051 4.251 0.800 RESID 19 (K): C 176.655 176.655 175.669 0.986 RESID 19 (K): CA 54.505 54.505 56.196 -1.691 RESID 19 (K): CB 35.815 35.815 32.255 3.560 RESID 19 (K): H 7.970 7.970 8.588 -0.618 RESID 20 (V): N 116.531 116.531 127.084 -10.553 RESID 20 (V): HA 4.617 4.617 3.967 0.650 RESID 20 (V): C 174.216 174.216 174.659 -0.443 RESID 20 (V): CA 60.059 60.059 63.143 -3.084 RESID 20 (V): CB 36.562 36.562 31.849 4.713 RESID 20 (V): H 8.757 8.757 8.038 0.719 RESID 21 (C): N 119.357 119.357 125.448 -6.091 RESID 21 (C): HA 4.852 4.852 4.755 0.097 RESID 21 (C): C 172.912 172.912 173.543 -0.631 RESID 21 (C): CA 55.011 55.011 57.700 -2.689 RESID 21 (C): CB 46.324 46.324 30.585 15.739 RESID 21 (C): H 8.386 8.386 8.474 -0.088 RESID 22 (N): N 121.561 121.561 121.702 -0.141 RESID 22 (N): HA 4.513 4.513 4.810 -0.297 RESID 22 (N): C 174.084 174.084 174.742 -0.658 RESID 22 (N): CA 52.542 52.542 52.948 -0.406 RESID 22 (N): CB 37.943 37.943 39.771 -1.828 RESID 22 (N): H 9.693 9.693 9.003 0.690 RESID 23 (D): N 121.712 121.712 119.625 2.087 RESID 23 (D): HA 4.309 4.309 4.541 -0.232 RESID 23 (D): C 174.448 174.448 175.107 -0.659 RESID 23 (D): CA 53.330 53.330 52.292 1.038 RESID 23 (D): CB 40.200 40.200 41.278 -1.077 RESID 23 (D): H 8.321 8.321 8.479 -0.158 RESID 24 (P): HA 4.365 4.365 4.429 -0.064 RESID 24 (P): C 174.513 174.513 175.519 -1.006 RESID 24 (P): CA 63.625 63.625 61.958 1.667 RESID 24 (P): CB 32.867 32.867 31.134 1.733 RESID 25 (W): N 125.765 125.765 121.352 4.413 RESID 25 (W): HA 4.710 4.710 4.787 -0.077 RESID 25 (W): C 174.307 174.307 176.804 -2.497 RESID 25 (W): CA 56.733 56.733 56.178 0.555 RESID 25 (W): CB 30.051 30.051 29.646 0.405 RESID 25 (W): H 8.334 8.334 7.155 1.179 RESID 26 (V): N 114.147 114.147 117.882 -3.735 RESID 26 (V): HA 4.371 4.371 4.634 -0.263 RESID 26 (V): C 174.295 174.295 175.107 -0.812 RESID 26 (V): CA 59.163 59.163 60.218 -1.055 RESID 26 (V): CB 35.278 35.278 34.136 1.142 RESID 26 (V): H 8.952 8.952 8.610 0.342 RESID 27 (C): N 122.366 122.366 126.925 -4.559 RESID 27 (C): HA 4.365 4.365 4.753 -0.388 RESID 27 (C): C 174.268 174.268 175.712 -1.444 RESID 27 (C): CA 56.656 56.656 57.799 -1.143 RESID 27 (C): CB 39.867 39.867 26.092 13.775 RESID 27 (C): H 8.747 8.747 8.962 -0.215 RESID 28 (I): N 133.803 133.803 130.397 3.406 RESID 28 (I): HA 4.132 4.132 4.149 -0.017 RESID 28 (I): C 177.492 177.492 176.691 0.801 RESID 28 (I): CA 58.495 58.495 61.578 -3.083 RESID 28 (I): CB 34.518 34.518 38.532 -4.014 RESID 28 (I): H 8.763 8.763 8.376 0.387 RESID 29 (L): N 128.360 128.360 129.174 -0.814 RESID 29 (L): HA 3.867 3.867 4.134 -0.267 RESID 29 (L): C 179.282 179.282 178.292 0.990 RESID 29 (L): CA 58.044 58.044 57.821 0.223 RESID 29 (L): CB 41.222 41.222 40.167 1.055 RESID 29 (L): H 8.452 8.452 8.822 -0.370 RESID 30 (T): N 108.140 108.140 114.732 -6.592 RESID 30 (T): HA 3.929 3.929 4.125 -0.196 RESID 30 (T): C 175.393 175.393 175.555 -0.162 RESID 30 (T): CA 64.119 64.119 64.720 -0.601 RESID 30 (T): CB 67.994 67.994 68.700 -0.706 RESID 30 (T): H 7.589 7.589 8.270 -0.681 RESID 31 (S): N 112.240 112.240 115.124 -2.884 RESID 31 (S): HA 4.446 4.446 4.566 -0.120 RESID 31 (S): C 174.912 174.912 174.573 0.339 RESID 31 (S): CA 56.859 56.859 58.458 -1.599 RESID 31 (S): CB 64.760 64.760 63.938 0.822 RESID 31 (S): H 7.002 7.002 7.657 -0.655 RESID 32 (S): N 118.529 118.529 115.226 3.303 RESID 32 (S): HA 3.604 3.604 4.075 -0.471 RESID 32 (S): C 174.998 174.998 173.197 1.801 RESID 32 (S): CA 59.523 59.523 59.877 -0.354 RESID 32 (S): CB 62.111 62.111 61.031 1.080 RESID 32 (S): H 8.558 8.558 8.159 0.399 RESID 33 (R): N 117.830 117.830 114.475 3.355 RESID 33 (R): HA 4.824 4.824 5.003 -0.179 RESID 33 (R): C 175.115 175.115 174.969 0.146 RESID 33 (R): CA 53.420 53.420 53.923 -0.503 RESID 33 (R): CB 34.536 34.536 33.553 0.982 RESID 33 (R): H 7.215 7.215 7.472 -0.257 RESID 34 (C): N 120.813 120.813 122.580 -1.767 RESID 34 (C): HA 5.060 5.060 4.800 0.260 RESID 34 (C): C 175.041 175.041 174.960 0.081 RESID 34 (C): CA 53.695 53.695 59.293 -5.598 RESID 34 (C): CB 41.109 41.109 24.854 16.255 RESID 34 (C): H 8.284 8.284 8.702 -0.418 RESID 35 (E): N 123.396 123.396 124.788 -1.392 RESID 35 (E): HA 4.755 4.755 4.620 0.135 RESID 35 (E): C 175.069 175.069 175.898 -0.829 RESID 35 (E): CA 54.341 54.341 55.122 -0.781 RESID 35 (E): CB 33.163 33.163 33.197 -0.034 RESID 35 (E): H 9.226 9.226 8.383 0.843 RESID 36 (N): N 118.081 118.081 117.295 0.786 RESID 36 (N): HA 5.089 5.089 5.081 0.008 RESID 36 (N): C 172.567 172.567 174.030 -1.463 RESID 36 (N): CA 52.454 52.454 52.456 -0.002 RESID 36 (N): CB 38.398 38.398 37.816 0.581 RESID 36 (N): H 8.540 8.540 8.713 -0.173 N HA C CA CB H RESID 3 (E): 0.698 -0.541 0.359 1.763 -2.292 0.270 RESID 4 (C): 0.237 -0.476 -0.262 -2.965 16.708 -0.309 RESID 5 (G): -7.992 ----- -0.044 2.413 ----- -0.617 RESID 6 (D): 0.234 0.287 -0.926 -1.237 -0.768 -0.583 RESID 7 (K): ----- -1.430 0.429 0.255 0.121 ----- RESID 8 (D): -3.557 -0.174 -0.527 1.059 -0.575 0.469 RESID 9 (E): 0.410 -0.291 -1.568 0.855 -4.319 0.138 RESID 10 (P): ----- 0.278 -0.837 -0.881 0.908 ----- RESID 11 (C): -2.434 -0.628 -0.484 -0.947 12.886 -0.697 RESID 12 (C): -0.248 -0.166 -1.457 -3.392 14.230 0.453 RESID 13 (G): -2.641 ----- -0.141 0.185 ----- 0.328 RESID 14 (R): -3.016 0.420 -0.128 -1.744 2.087 0.178 RESID 15 (P): ----- -0.034 0.110 0.320 0.412 ----- RESID 16 (D): -2.975 -0.158 -0.287 -0.334 -0.489 -0.199 RESID 17 (G): -1.263 ----- 0.679 -0.391 ----- 0.057 RESID 18 (A): 1.047 -0.424 -0.403 1.576 -0.692 0.092 RESID 19 (K): -6.125 0.800 0.986 -1.691 3.560 -0.618 RESID 20 (V): -10.553 0.650 -0.443 -3.084 4.713 0.719 RESID 21 (C): -6.091 0.097 -0.631 -2.689 15.739 -0.088 RESID 22 (N): -0.141 -0.297 -0.658 -0.406 -1.828 0.690 RESID 23 (D): 2.087 -0.232 -0.659 1.038 -1.077 -0.158 RESID 24 (P): ----- -0.064 -1.006 1.667 1.733 ----- RESID 25 (W): 4.413 -0.077 -2.497 0.555 0.405 1.179 RESID 26 (V): -3.735 -0.263 -0.812 -1.055 1.142 0.342 RESID 27 (C): -4.559 -0.388 -1.444 -1.143 13.775 -0.215 RESID 28 (I): 3.406 -0.017 0.801 -3.083 -4.014 0.387 RESID 29 (L): -0.814 -0.267 0.990 0.223 1.055 -0.370 RESID 30 (T): -6.592 -0.196 -0.162 -0.601 -0.706 -0.681 RESID 31 (S): -2.884 -0.120 0.339 -1.599 0.822 -0.655 RESID 32 (S): 3.303 -0.471 1.801 -0.354 1.080 0.399 RESID 33 (R): 3.355 -0.179 0.146 -0.503 0.982 -0.257 RESID 34 (C): -1.767 0.260 0.081 -5.598 16.255 -0.418 RESID 35 (E): -1.392 0.135 -0.829 -0.781 -0.034 0.843 RESID 36 (N): 0.786 0.008 -1.463 -0.002 0.581 -0.173 DATA CS_STAT_INFO N RMS: 3.799 ppm Count: 31 Average Difference: 1.571 +/- 3.516 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 39 Average Difference: 0.076 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 0.898 ppm Count: 35 Average Difference: 0.324 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 1.784 ppm Count: 35 Average Difference: 0.650 +/- 1.686 ppm DATA CS_STAT_INFO CB RMS: 6.827 ppm Count: 31 Average Difference: -2.981 +/- 6.244 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 31 Average Difference: -0.012 +/- 0.493 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 110.163 -0.992 RESID 2 (G): C 173.848 173.848 173.799 0.049 RESID 2 (G): CA 45.179 45.179 45.101 0.078 RESID 2 (G): H 8.599 8.599 8.763 -0.164 RESID 3 (E): N 120.814 120.814 119.670 1.144 RESID 3 (E): HA 4.115 4.115 4.659 -0.544 RESID 3 (E): C 175.221 175.221 174.569 0.652 RESID 3 (E): CA 57.148 57.148 55.139 2.009 RESID 3 (E): CB 29.301 29.301 32.268 -2.967 RESID 3 (E): H 8.477 8.477 7.989 0.488 RESID 4 (C): N 115.823 115.823 115.826 -0.003 RESID 4 (C): HA 4.906 4.906 5.411 -0.505 RESID 4 (C): C 174.789 174.789 174.763 0.026 RESID 4 (C): CA 54.123 54.123 56.959 -2.836 RESID 4 (C): CB 46.590 46.590 29.871 16.719 RESID 4 (C): H 8.050 8.050 8.397 -0.347 RESID 5 (G): N 105.602 105.602 112.448 -6.846 RESID 5 (G): C 173.331 173.331 172.997 0.334 RESID 5 (G): CA 47.689 47.689 45.311 2.378 RESID 5 (G): H 8.272 8.272 8.679 -0.407 RESID 6 (D): N 119.525 119.525 118.475 1.050 RESID 6 (D): HA 5.176 5.176 4.908 0.268 RESID 6 (D): C 174.303 174.303 174.769 -0.466 RESID 6 (D): CA 51.824 51.824 52.539 -0.715 RESID 6 (D): CB 41.453 41.453 43.068 -1.615 RESID 6 (D): H 7.399 7.399 7.857 -0.458 RESID 7 (K): HA 2.390 2.390 3.767 -1.377 RESID 7 (K): C 176.491 176.491 176.628 -0.137 RESID 7 (K): CA 57.908 57.908 57.381 0.527 RESID 7 (K): CB 31.315 31.315 31.410 -0.095 RESID 8 (D): N 118.123 118.123 122.261 -4.138 RESID 8 (D): HA 3.973 3.973 4.224 -0.251 RESID 8 (D): C 174.603 174.603 174.876 -0.273 RESID 8 (D): CA 56.600 56.600 55.787 0.813 RESID 8 (D): CB 39.126 39.126 39.997 -0.871 RESID 8 (D): H 8.763 8.763 8.491 0.272 RESID 9 (E): N 119.080 119.080 118.711 0.369 RESID 9 (E): HA 4.467 4.467 4.839 -0.372 RESID 9 (E): C 172.723 172.723 174.025 -1.302 RESID 9 (E): CA 53.456 53.456 52.785 0.671 RESID 9 (E): CB 27.509 27.509 31.837 -4.328 RESID 9 (E): H 7.842 7.842 7.494 0.348 RESID 10 (P): HA 4.888 4.888 4.529 0.359 RESID 10 (P): C 175.963 175.963 176.298 -0.335 RESID 10 (P): CA 62.124 62.124 63.057 -0.933 RESID 10 (P): CB 32.371 32.371 31.969 0.402 RESID 11 (C): N 117.256 117.256 117.439 -0.183 RESID 11 (C): HA 4.394 4.394 4.995 -0.601 RESID 11 (C): C 175.560 175.560 176.361 -0.801 RESID 11 (C): CA 55.442 55.442 56.109 -0.667 RESID 11 (C): CB 40.671 40.671 28.439 12.232 RESID 11 (C): H 7.440 7.440 8.096 -0.656 RESID 12 (C): N 122.475 122.475 123.521 -1.046 RESID 12 (C): HA 4.628 4.628 4.638 -0.010 RESID 12 (C): C 174.330 174.330 175.211 -0.881 RESID 12 (C): CA 53.235 53.235 56.861 -3.626 RESID 12 (C): CB 40.251 40.251 25.285 14.966 RESID 12 (C): H 9.249 9.249 8.870 0.379 RESID 13 (G): N 110.237 110.237 112.250 -2.013 RESID 13 (G): C 173.730 173.730 173.772 -0.042 RESID 13 (G): CA 44.775 44.775 44.499 0.276 RESID 13 (G): H 8.676 8.676 8.256 0.420 RESID 14 (R): N 123.065 123.065 125.119 -2.054 RESID 14 (R): HA 4.669 4.669 4.539 0.130 RESID 14 (R): C 176.773 176.773 175.937 0.836 RESID 14 (R): CA 53.641 53.641 53.344 0.297 RESID 14 (R): CB 31.731 31.731 30.559 1.171 RESID 14 (R): H 8.255 8.255 8.032 0.223 RESID 15 (P): HA 4.223 4.223 4.369 -0.146 RESID 15 (P): C 176.628 176.628 176.277 0.351 RESID 15 (P): CA 65.242 65.242 64.897 0.345 RESID 15 (P): CB 31.726 31.726 31.276 0.450 RESID 16 (D): N 113.958 113.958 116.609 -2.651 RESID 16 (D): HA 4.374 4.374 4.492 -0.118 RESID 16 (D): C 176.667 176.667 177.362 -0.695 RESID 16 (D): CA 53.356 53.356 53.745 -0.389 RESID 16 (D): CB 39.558 39.558 40.725 -1.167 RESID 16 (D): H 7.732 7.732 8.012 -0.280 RESID 17 (G): N 108.298 108.298 106.365 1.933 RESID 17 (G): C 174.120 174.120 173.956 0.164 RESID 17 (G): CA 44.601 44.601 44.637 -0.036 RESID 17 (G): H 8.123 8.123 7.948 0.175 RESID 18 (A): N 123.792 123.792 125.619 -1.827 RESID 18 (A): HA 4.150 4.150 4.383 -0.233 RESID 18 (A): C 176.098 176.098 176.996 -0.898 RESID 18 (A): CA 52.340 52.340 51.600 0.740 RESID 18 (A): CB 19.226 19.226 18.630 0.596 RESID 18 (A): H 7.572 7.572 7.838 -0.266 RESID 19 (K): N 119.628 119.628 126.594 -6.966 RESID 19 (K): HA 5.051 5.051 4.306 0.746 RESID 19 (K): C 176.655 176.655 175.837 0.818 RESID 19 (K): CA 54.505 54.505 55.614 -1.109 RESID 19 (K): CB 35.815 35.815 32.889 2.926 RESID 19 (K): H 7.970 7.970 8.208 -0.238 RESID 20 (V): N 116.531 116.531 127.176 -10.645 RESID 20 (V): HA 4.617 4.617 4.013 0.604 RESID 20 (V): C 174.216 174.216 174.916 -0.700 RESID 20 (V): CA 60.059 60.059 62.415 -2.356 RESID 20 (V): CB 36.562 36.562 29.882 6.680 RESID 20 (V): H 8.757 8.757 8.040 0.717 RESID 21 (C): N 119.357 119.357 125.800 -6.443 RESID 21 (C): HA 4.852 4.852 4.738 0.114 RESID 21 (C): C 172.912 172.912 173.742 -0.830 RESID 21 (C): CA 55.011 55.011 57.642 -2.631 RESID 21 (C): CB 46.324 46.324 30.936 15.388 RESID 21 (C): H 8.386 8.386 7.999 0.387 RESID 22 (N): N 121.561 121.561 119.912 1.649 RESID 22 (N): HA 4.513 4.513 4.738 -0.225 RESID 22 (N): C 174.084 174.084 174.816 -0.732 RESID 22 (N): CA 52.542 52.542 52.634 -0.092 RESID 22 (N): CB 37.943 37.943 39.012 -1.069 RESID 22 (N): H 9.693 9.693 8.575 1.118 RESID 23 (D): N 121.712 121.712 119.186 2.526 RESID 23 (D): HA 4.309 4.309 4.692 -0.383 RESID 23 (D): C 174.448 174.448 175.618 -1.170 RESID 23 (D): CA 53.330 53.330 52.538 0.792 RESID 23 (D): CB 40.200 40.200 41.148 -0.948 RESID 23 (D): H 8.321 8.321 8.569 -0.248 RESID 24 (P): HA 4.365 4.365 4.432 -0.067 RESID 24 (P): C 174.513 174.513 175.402 -0.889 RESID 24 (P): CA 63.625 63.625 62.002 1.623 RESID 24 (P): CB 32.867 32.867 31.385 1.482 RESID 25 (W): N 125.765 125.765 120.858 4.907 RESID 25 (W): HA 4.710 4.710 4.627 0.083 RESID 25 (W): C 174.307 174.307 176.604 -2.297 RESID 25 (W): CA 56.733 56.733 56.929 -0.196 RESID 25 (W): CB 30.051 30.051 29.671 0.380 RESID 25 (W): H 8.334 8.334 7.219 1.115 RESID 26 (V): N 114.147 114.147 117.508 -3.361 RESID 26 (V): HA 4.371 4.371 4.642 -0.271 RESID 26 (V): C 174.295 174.295 175.018 -0.723 RESID 26 (V): CA 59.163 59.163 59.870 -0.708 RESID 26 (V): CB 35.278 35.278 35.194 0.084 RESID 26 (V): H 8.952 8.952 8.335 0.617 RESID 27 (C): N 122.366 122.366 125.447 -3.081 RESID 27 (C): HA 4.365 4.365 4.840 -0.475 RESID 27 (C): C 174.268 174.268 175.285 -1.017 RESID 27 (C): CA 56.656 56.656 57.511 -0.855 RESID 27 (C): CB 39.867 39.867 26.191 13.677 RESID 27 (C): H 8.747 8.747 8.858 -0.111 RESID 28 (I): N 133.803 133.803 130.648 3.155 RESID 28 (I): HA 4.132 4.132 4.226 -0.094 RESID 28 (I): C 177.492 177.492 176.430 1.062 RESID 28 (I): CA 58.495 58.495 61.165 -2.670 RESID 28 (I): CB 34.518 34.518 38.038 -3.521 RESID 28 (I): H 8.763 8.763 8.245 0.518 RESID 29 (L): N 128.360 128.360 130.456 -2.096 RESID 29 (L): HA 3.867 3.867 4.132 -0.265 RESID 29 (L): C 179.282 179.282 178.138 1.144 RESID 29 (L): CA 58.044 58.044 57.511 0.533 RESID 29 (L): CB 41.222 41.222 40.223 0.999 RESID 29 (L): H 8.452 8.452 8.944 -0.492 RESID 30 (T): N 108.140 108.140 114.095 -5.955 RESID 30 (T): HA 3.929 3.929 4.131 -0.202 RESID 30 (T): C 175.393 175.393 175.367 0.026 RESID 30 (T): CA 64.119 64.119 65.096 -0.977 RESID 30 (T): CB 67.994 67.994 68.893 -0.899 RESID 30 (T): H 7.589 7.589 8.260 -0.671 RESID 31 (S): N 112.240 112.240 116.122 -3.882 RESID 31 (S): HA 4.446 4.446 4.525 -0.079 RESID 31 (S): C 174.912 174.912 174.734 0.178 RESID 31 (S): CA 56.859 56.859 58.694 -1.835 RESID 31 (S): CB 64.760 64.760 63.884 0.876 RESID 31 (S): H 7.002 7.002 7.752 -0.750 RESID 32 (S): N 118.529 118.529 115.581 2.948 RESID 32 (S): HA 3.604 3.604 4.172 -0.568 RESID 32 (S): C 174.998 174.998 173.218 1.780 RESID 32 (S): CA 59.523 59.523 59.884 -0.361 RESID 32 (S): CB 62.111 62.111 61.219 0.892 RESID 32 (S): H 8.558 8.558 8.191 0.367 RESID 33 (R): N 117.830 117.830 114.463 3.367 RESID 33 (R): HA 4.824 4.824 4.946 -0.122 RESID 33 (R): C 175.115 175.115 175.713 -0.598 RESID 33 (R): CA 53.420 53.420 54.089 -0.669 RESID 33 (R): CB 34.536 34.536 33.313 1.223 RESID 33 (R): H 7.215 7.215 7.466 -0.251 RESID 34 (C): N 120.813 120.813 123.540 -2.727 RESID 34 (C): HA 5.060 5.060 4.748 0.312 RESID 34 (C): C 175.041 175.041 174.769 0.272 RESID 34 (C): CA 53.695 53.695 59.452 -5.757 RESID 34 (C): CB 41.109 41.109 24.723 16.386 RESID 34 (C): H 8.284 8.284 8.933 -0.649 RESID 35 (E): N 123.396 123.396 124.091 -0.695 RESID 35 (E): HA 4.755 4.755 4.709 0.046 RESID 35 (E): C 175.069 175.069 176.059 -0.990 RESID 35 (E): CA 54.341 54.341 55.045 -0.704 RESID 35 (E): CB 33.163 33.163 32.854 0.309 RESID 35 (E): H 9.226 9.226 8.180 1.046 RESID 36 (N): N 118.081 118.081 117.813 0.268 RESID 36 (N): HA 5.089 5.089 5.131 -0.042 RESID 36 (N): C 172.567 172.567 173.870 -1.303 RESID 36 (N): CA 52.454 52.454 52.516 -0.062 RESID 36 (N): CB 38.398 38.398 38.300 0.098 RESID 36 (N): H 8.540 8.540 8.798 -0.258 N HA C CA CB H RESID 3 (E): 1.144 -0.544 0.652 2.009 -2.967 0.488 RESID 4 (C): -0.003 -0.505 0.026 -2.836 16.719 -0.347 RESID 5 (G): -6.846 ----- 0.334 2.378 ----- -0.407 RESID 6 (D): 1.050 0.268 -0.466 -0.715 -1.615 -0.458 RESID 7 (K): ----- -1.377 -0.137 0.527 -0.095 ----- RESID 8 (D): -4.138 -0.251 -0.273 0.813 -0.871 0.272 RESID 9 (E): 0.369 -0.372 -1.302 0.671 -4.328 0.348 RESID 10 (P): ----- 0.359 -0.335 -0.933 0.402 ----- RESID 11 (C): -0.183 -0.601 -0.801 -0.667 12.232 -0.656 RESID 12 (C): -1.046 -0.010 -0.881 -3.626 14.966 0.379 RESID 13 (G): -2.013 ----- -0.042 0.276 ----- 0.420 RESID 14 (R): -2.054 0.130 0.836 0.297 1.171 0.223 RESID 15 (P): ----- -0.146 0.351 0.345 0.450 ----- RESID 16 (D): -2.651 -0.118 -0.695 -0.389 -1.167 -0.280 RESID 17 (G): 1.933 ----- 0.164 -0.036 ----- 0.175 RESID 18 (A): -1.827 -0.233 -0.898 0.740 0.596 -0.266 RESID 19 (K): -6.966 0.746 0.818 -1.109 2.926 -0.238 RESID 20 (V): -10.645 0.604 -0.700 -2.356 6.680 0.717 RESID 21 (C): -6.443 0.114 -0.830 -2.631 15.388 0.387 RESID 22 (N): 1.649 -0.225 -0.732 -0.092 -1.069 1.118 RESID 23 (D): 2.526 -0.383 -1.170 0.792 -0.948 -0.248 RESID 24 (P): ----- -0.067 -0.889 1.623 1.482 ----- RESID 25 (W): 4.907 0.083 -2.297 -0.196 0.380 1.115 RESID 26 (V): -3.361 -0.271 -0.723 -0.708 0.084 0.617 RESID 27 (C): -3.081 -0.475 -1.017 -0.855 13.677 -0.111 RESID 28 (I): 3.155 -0.094 1.062 -2.670 -3.521 0.518 RESID 29 (L): -2.096 -0.265 1.144 0.533 0.999 -0.492 RESID 30 (T): -5.955 -0.202 0.026 -0.977 -0.899 -0.671 RESID 31 (S): -3.882 -0.079 0.178 -1.835 0.876 -0.750 RESID 32 (S): 2.948 -0.568 1.780 -0.361 0.892 0.367 RESID 33 (R): 3.367 -0.122 -0.598 -0.669 1.223 -0.251 RESID 34 (C): -2.727 0.312 0.272 -5.757 16.386 -0.649 RESID 35 (E): -0.695 0.046 -0.990 -0.704 0.309 1.046 RESID 36 (N): 0.268 -0.042 -1.303 -0.062 0.098 -0.258 DATA CS_STAT_INFO N RMS: 3.773 ppm Count: 31 Average Difference: 1.429 +/- 3.550 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 39 Average Difference: 0.076 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 35 Average Difference: 0.268 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 1.684 ppm Count: 35 Average Difference: 0.546 +/- 1.617 ppm DATA CS_STAT_INFO CB RMS: 6.850 ppm Count: 31 Average Difference: -2.918 +/- 6.300 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 31 Average Difference: -0.063 +/- 0.541 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 110.661 -1.490 RESID 2 (G): C 173.848 173.848 174.302 -0.454 RESID 2 (G): CA 45.179 45.179 46.279 -1.100 RESID 2 (G): H 8.599 8.599 8.773 -0.174 RESID 3 (E): N 120.814 120.814 118.340 2.474 RESID 3 (E): HA 4.115 4.115 4.503 -0.388 RESID 3 (E): C 175.221 175.221 175.260 -0.039 RESID 3 (E): CA 57.148 57.148 55.488 1.660 RESID 3 (E): CB 29.301 29.301 31.335 -2.034 RESID 3 (E): H 8.477 8.477 7.895 0.582 RESID 4 (C): N 115.823 115.823 117.882 -2.059 RESID 4 (C): HA 4.906 4.906 5.078 -0.172 RESID 4 (C): C 174.789 174.789 174.220 0.569 RESID 4 (C): CA 54.123 54.123 58.158 -4.035 RESID 4 (C): CB 46.590 46.590 28.205 18.385 RESID 4 (C): H 8.050 8.050 8.647 -0.597 RESID 5 (G): N 105.602 105.602 113.192 -7.590 RESID 5 (G): C 173.331 173.331 173.162 0.169 RESID 5 (G): CA 47.689 47.689 45.517 2.172 RESID 5 (G): H 8.272 8.272 8.614 -0.342 RESID 6 (D): N 119.525 119.525 120.014 -0.489 RESID 6 (D): HA 5.176 5.176 4.853 0.323 RESID 6 (D): C 174.303 174.303 175.857 -1.554 RESID 6 (D): CA 51.824 51.824 52.793 -0.969 RESID 6 (D): CB 41.453 41.453 42.645 -1.192 RESID 6 (D): H 7.399 7.399 7.947 -0.548 RESID 7 (K): HA 2.390 2.390 3.889 -1.499 RESID 7 (K): C 176.491 176.491 176.052 0.439 RESID 7 (K): CA 57.908 57.908 57.390 0.518 RESID 7 (K): CB 31.315 31.315 30.948 0.367 RESID 8 (D): N 118.123 118.123 120.290 -2.167 RESID 8 (D): HA 3.973 3.973 4.179 -0.206 RESID 8 (D): C 174.603 174.603 174.756 -0.153 RESID 8 (D): CA 56.600 56.600 55.896 0.704 RESID 8 (D): CB 39.126 39.126 39.414 -0.289 RESID 8 (D): H 8.763 8.763 8.909 -0.146 RESID 9 (E): N 119.080 119.080 118.801 0.279 RESID 9 (E): HA 4.467 4.467 4.733 -0.266 RESID 9 (E): C 172.723 172.723 174.433 -1.710 RESID 9 (E): CA 53.456 53.456 53.013 0.443 RESID 9 (E): CB 27.509 27.509 30.545 -3.036 RESID 9 (E): H 7.842 7.842 7.619 0.223 RESID 10 (P): HA 4.888 4.888 4.531 0.357 RESID 10 (P): C 175.963 175.963 176.333 -0.370 RESID 10 (P): CA 62.124 62.124 62.864 -0.740 RESID 10 (P): CB 32.371 32.371 31.878 0.493 RESID 11 (C): N 117.256 117.256 119.375 -2.119 RESID 11 (C): HA 4.394 4.394 4.925 -0.531 RESID 11 (C): C 175.560 175.560 176.515 -0.955 RESID 11 (C): CA 55.442 55.442 56.535 -1.093 RESID 11 (C): CB 40.671 40.671 26.860 13.811 RESID 11 (C): H 7.440 7.440 7.965 -0.525 RESID 12 (C): N 122.475 122.475 123.933 -1.458 RESID 12 (C): HA 4.628 4.628 4.594 0.034 RESID 12 (C): C 174.330 174.330 175.365 -1.035 RESID 12 (C): CA 53.235 53.235 56.963 -3.728 RESID 12 (C): CB 40.251 40.251 25.336 14.915 RESID 12 (C): H 9.249 9.249 8.937 0.312 RESID 13 (G): N 110.237 110.237 112.783 -2.546 RESID 13 (G): C 173.730 173.730 173.900 -0.170 RESID 13 (G): CA 44.775 44.775 44.754 0.021 RESID 13 (G): H 8.676 8.676 8.056 0.620 RESID 14 (R): N 123.065 123.065 126.178 -3.113 RESID 14 (R): HA 4.669 4.669 4.407 0.262 RESID 14 (R): C 176.773 176.773 176.840 -0.067 RESID 14 (R): CA 53.641 53.641 54.588 -0.947 RESID 14 (R): CB 31.731 31.731 29.845 1.886 RESID 14 (R): H 8.255 8.255 8.105 0.150 RESID 15 (P): HA 4.223 4.223 4.276 -0.053 RESID 15 (P): C 176.628 176.628 176.655 -0.027 RESID 15 (P): CA 65.242 65.242 64.840 0.402 RESID 15 (P): CB 31.726 31.726 31.441 0.285 RESID 16 (D): N 113.958 113.958 116.632 -2.674 RESID 16 (D): HA 4.374 4.374 4.485 -0.111 RESID 16 (D): C 176.667 176.667 177.037 -0.370 RESID 16 (D): CA 53.356 53.356 54.215 -0.859 RESID 16 (D): CB 39.558 39.558 40.536 -0.978 RESID 16 (D): H 7.732 7.732 8.012 -0.280 RESID 17 (G): N 108.298 108.298 108.493 -0.195 RESID 17 (G): C 174.120 174.120 173.634 0.486 RESID 17 (G): CA 44.601 44.601 44.742 -0.141 RESID 17 (G): H 8.123 8.123 8.089 0.034 RESID 18 (A): N 123.792 123.792 124.544 -0.752 RESID 18 (A): HA 4.150 4.150 4.331 -0.181 RESID 18 (A): C 176.098 176.098 177.074 -0.976 RESID 18 (A): CA 52.340 52.340 51.710 0.630 RESID 18 (A): CB 19.226 19.226 18.553 0.673 RESID 18 (A): H 7.572 7.572 7.721 -0.149 RESID 19 (K): N 119.628 119.628 126.348 -6.720 RESID 19 (K): HA 5.051 5.051 4.243 0.808 RESID 19 (K): C 176.655 176.655 175.510 1.145 RESID 19 (K): CA 54.505 54.505 55.968 -1.463 RESID 19 (K): CB 35.815 35.815 32.338 3.477 RESID 19 (K): H 7.970 7.970 8.336 -0.366 RESID 20 (V): N 116.531 116.531 126.885 -10.354 RESID 20 (V): HA 4.617 4.617 3.981 0.636 RESID 20 (V): C 174.216 174.216 174.890 -0.674 RESID 20 (V): CA 60.059 60.059 62.850 -2.791 RESID 20 (V): CB 36.562 36.562 31.610 4.952 RESID 20 (V): H 8.757 8.757 7.923 0.834 RESID 21 (C): N 119.357 119.357 125.502 -6.145 RESID 21 (C): HA 4.852 4.852 4.788 0.064 RESID 21 (C): C 172.912 172.912 173.766 -0.854 RESID 21 (C): CA 55.011 55.011 57.924 -2.913 RESID 21 (C): CB 46.324 46.324 30.713 15.611 RESID 21 (C): H 8.386 8.386 8.431 -0.045 RESID 22 (N): N 121.561 121.561 122.253 -0.692 RESID 22 (N): HA 4.513 4.513 4.765 -0.252 RESID 22 (N): C 174.084 174.084 174.894 -0.810 RESID 22 (N): CA 52.542 52.542 52.847 -0.305 RESID 22 (N): CB 37.943 37.943 39.272 -1.329 RESID 22 (N): H 9.693 9.693 8.845 0.848 RESID 23 (D): N 121.712 121.712 123.008 -1.296 RESID 23 (D): HA 4.309 4.309 4.637 -0.328 RESID 23 (D): C 174.448 174.448 175.400 -0.952 RESID 23 (D): CA 53.330 53.330 52.901 0.429 RESID 23 (D): CB 40.200 40.200 40.536 -0.336 RESID 23 (D): H 8.321 8.321 8.622 -0.301 RESID 24 (P): HA 4.365 4.365 4.462 -0.097 RESID 24 (P): C 174.513 174.513 175.539 -1.026 RESID 24 (P): CA 63.625 63.625 62.460 1.165 RESID 24 (P): CB 32.867 32.867 31.574 1.293 RESID 25 (W): N 125.765 125.765 121.039 4.726 RESID 25 (W): HA 4.710 4.710 4.658 0.052 RESID 25 (W): C 174.307 174.307 176.094 -1.787 RESID 25 (W): CA 56.733 56.733 56.572 0.161 RESID 25 (W): CB 30.051 30.051 29.218 0.833 RESID 25 (W): H 8.334 8.334 6.996 1.338 RESID 26 (V): N 114.147 114.147 123.727 -9.580 RESID 26 (V): HA 4.371 4.371 4.325 0.046 RESID 26 (V): C 174.295 174.295 175.964 -1.669 RESID 26 (V): CA 59.163 59.163 60.903 -1.740 RESID 26 (V): CB 35.278 35.278 33.784 1.494 RESID 26 (V): H 8.952 8.952 8.748 0.204 RESID 27 (C): N 122.366 122.366 128.930 -6.564 RESID 27 (C): HA 4.365 4.365 4.689 -0.324 RESID 27 (C): C 174.268 174.268 175.068 -0.800 RESID 27 (C): CA 56.656 56.656 58.626 -1.970 RESID 27 (C): CB 39.867 39.867 26.341 13.526 RESID 27 (C): H 8.747 8.747 9.036 -0.289 RESID 28 (I): N 133.803 133.803 130.272 3.531 RESID 28 (I): HA 4.132 4.132 4.242 -0.110 RESID 28 (I): C 177.492 177.492 176.706 0.786 RESID 28 (I): CA 58.495 58.495 60.705 -2.210 RESID 28 (I): CB 34.518 34.518 37.588 -3.070 RESID 28 (I): H 8.763 8.763 8.334 0.429 RESID 29 (L): N 128.360 128.360 129.395 -1.035 RESID 29 (L): HA 3.867 3.867 4.177 -0.310 RESID 29 (L): C 179.282 179.282 178.358 0.924 RESID 29 (L): CA 58.044 58.044 57.507 0.537 RESID 29 (L): CB 41.222 41.222 40.424 0.798 RESID 29 (L): H 8.452 8.452 8.756 -0.304 RESID 30 (T): N 108.140 108.140 114.841 -6.701 RESID 30 (T): HA 3.929 3.929 4.119 -0.190 RESID 30 (T): C 175.393 175.393 175.567 -0.174 RESID 30 (T): CA 64.119 64.119 64.812 -0.693 RESID 30 (T): CB 67.994 67.994 68.742 -0.748 RESID 30 (T): H 7.589 7.589 8.279 -0.690 RESID 31 (S): N 112.240 112.240 115.528 -3.288 RESID 31 (S): HA 4.446 4.446 4.565 -0.119 RESID 31 (S): C 174.912 174.912 174.706 0.206 RESID 31 (S): CA 56.859 56.859 58.636 -1.777 RESID 31 (S): CB 64.760 64.760 63.744 1.016 RESID 31 (S): H 7.002 7.002 7.692 -0.690 RESID 32 (S): N 118.529 118.529 115.913 2.616 RESID 32 (S): HA 3.604 3.604 4.074 -0.470 RESID 32 (S): C 174.998 174.998 173.336 1.662 RESID 32 (S): CA 59.523 59.523 59.944 -0.421 RESID 32 (S): CB 62.111 62.111 61.227 0.884 RESID 32 (S): H 8.558 8.558 8.231 0.327 RESID 33 (R): N 117.830 117.830 114.271 3.559 RESID 33 (R): HA 4.824 4.824 5.010 -0.186 RESID 33 (R): C 175.115 175.115 175.024 0.091 RESID 33 (R): CA 53.420 53.420 53.903 -0.483 RESID 33 (R): CB 34.536 34.536 33.508 1.028 RESID 33 (R): H 7.215 7.215 7.484 -0.269 RESID 34 (C): N 120.813 120.813 121.832 -1.019 RESID 34 (C): HA 5.060 5.060 4.616 0.444 RESID 34 (C): C 175.041 175.041 174.168 0.873 RESID 34 (C): CA 53.695 53.695 60.072 -6.377 RESID 34 (C): CB 41.109 41.109 25.155 15.954 RESID 34 (C): H 8.284 8.284 8.564 -0.280 RESID 35 (E): N 123.396 123.396 123.980 -0.584 RESID 35 (E): HA 4.755 4.755 4.446 0.309 RESID 35 (E): C 175.069 175.069 174.092 0.977 RESID 35 (E): CA 54.341 54.341 54.812 -0.471 RESID 35 (E): CB 33.163 33.163 32.088 1.075 RESID 35 (E): H 9.226 9.226 8.641 0.585 RESID 36 (N): N 118.081 118.081 118.248 -0.167 RESID 36 (N): HA 5.089 5.089 5.004 0.085 RESID 36 (N): C 172.567 172.567 174.559 -1.992 RESID 36 (N): CA 52.454 52.454 52.373 0.081 RESID 36 (N): CB 38.398 38.398 38.432 -0.034 RESID 36 (N): H 8.540 8.540 8.779 -0.239 N HA C CA CB H RESID 3 (E): 2.474 -0.388 -0.039 1.660 -2.034 0.582 RESID 4 (C): -2.059 -0.172 0.569 -4.035 18.385 -0.597 RESID 5 (G): -7.590 ----- 0.169 2.172 ----- -0.342 RESID 6 (D): -0.489 0.323 -1.554 -0.969 -1.192 -0.548 RESID 7 (K): ----- -1.499 0.439 0.518 0.367 ----- RESID 8 (D): -2.167 -0.206 -0.153 0.704 -0.289 -0.146 RESID 9 (E): 0.279 -0.266 -1.710 0.443 -3.036 0.223 RESID 10 (P): ----- 0.357 -0.370 -0.740 0.493 ----- RESID 11 (C): -2.119 -0.531 -0.955 -1.093 13.811 -0.525 RESID 12 (C): -1.458 0.034 -1.035 -3.728 14.915 0.312 RESID 13 (G): -2.546 ----- -0.170 0.021 ----- 0.620 RESID 14 (R): -3.113 0.262 -0.067 -0.947 1.886 0.150 RESID 15 (P): ----- -0.053 -0.027 0.402 0.285 ----- RESID 16 (D): -2.674 -0.111 -0.370 -0.859 -0.978 -0.280 RESID 17 (G): -0.195 ----- 0.486 -0.141 ----- 0.034 RESID 18 (A): -0.752 -0.181 -0.976 0.630 0.673 -0.149 RESID 19 (K): -6.720 0.808 1.145 -1.463 3.477 -0.366 RESID 20 (V): -10.354 0.636 -0.674 -2.791 4.952 0.834 RESID 21 (C): -6.145 0.064 -0.854 -2.913 15.611 -0.045 RESID 22 (N): -0.692 -0.252 -0.810 -0.305 -1.329 0.848 RESID 23 (D): -1.296 -0.328 -0.952 0.429 -0.336 -0.301 RESID 24 (P): ----- -0.097 -1.026 1.165 1.293 ----- RESID 25 (W): 4.726 0.052 -1.787 0.161 0.833 1.338 RESID 26 (V): -9.580 0.046 -1.669 -1.740 1.494 0.204 RESID 27 (C): -6.564 -0.324 -0.800 -1.970 13.526 -0.289 RESID 28 (I): 3.531 -0.110 0.786 -2.210 -3.070 0.429 RESID 29 (L): -1.035 -0.310 0.924 0.537 0.798 -0.304 RESID 30 (T): -6.701 -0.190 -0.174 -0.693 -0.748 -0.690 RESID 31 (S): -3.288 -0.119 0.206 -1.777 1.016 -0.690 RESID 32 (S): 2.616 -0.470 1.662 -0.421 0.884 0.327 RESID 33 (R): 3.559 -0.186 0.091 -0.483 1.028 -0.269 RESID 34 (C): -1.019 0.444 0.873 -6.377 15.954 -0.280 RESID 35 (E): -0.584 0.309 0.977 -0.471 1.075 0.585 RESID 36 (N): -0.167 0.085 -1.992 0.081 -0.034 -0.239 DATA CS_STAT_INFO N RMS: 4.194 ppm Count: 31 Average Difference: 2.052 +/- 3.719 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 39 Average Difference: 0.041 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 35 Average Difference: 0.294 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 1.866 ppm Count: 35 Average Difference: 0.809 +/- 1.706 ppm DATA CS_STAT_INFO CB RMS: 6.980 ppm Count: 31 Average Difference: -3.216 +/- 6.297 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 31 Average Difference: -0.008 +/- 0.501 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.171 109.171 108.341 0.830 RESID 2 (G): C 173.848 173.848 173.534 0.314 RESID 2 (G): CA 45.179 45.179 45.431 -0.252 RESID 2 (G): H 8.599 8.599 8.791 -0.192 RESID 3 (E): N 120.814 120.814 118.623 2.191 RESID 3 (E): HA 4.115 4.115 4.717 -0.602 RESID 3 (E): C 175.221 175.221 174.806 0.415 RESID 3 (E): CA 57.148 57.148 54.608 2.540 RESID 3 (E): CB 29.301 29.301 32.309 -3.008 RESID 3 (E): H 8.477 8.477 7.853 0.625 RESID 4 (C): N 115.823 115.823 115.033 0.790 RESID 4 (C): HA 4.906 4.906 5.201 -0.295 RESID 4 (C): C 174.789 174.789 174.429 0.360 RESID 4 (C): CA 54.123 54.123 58.037 -3.914 RESID 4 (C): CB 46.590 46.590 30.039 16.551 RESID 4 (C): H 8.050 8.050 8.564 -0.514 RESID 5 (G): N 105.602 105.602 110.603 -5.001 RESID 5 (G): C 173.331 173.331 173.554 -0.223 RESID 5 (G): CA 47.689 47.689 45.387 2.302 RESID 5 (G): H 8.272 8.272 8.657 -0.385 RESID 6 (D): N 119.525 119.525 120.468 -0.943 RESID 6 (D): HA 5.176 5.176 4.927 0.249 RESID 6 (D): C 174.303 174.303 175.810 -1.507 RESID 6 (D): CA 51.824 51.824 52.845 -1.021 RESID 6 (D): CB 41.453 41.453 42.340 -0.887 RESID 6 (D): H 7.399 7.399 8.011 -0.612 RESID 7 (K): HA 2.390 2.390 3.798 -1.408 RESID 7 (K): C 176.491 176.491 176.332 0.159 RESID 7 (K): CA 57.908 57.908 57.093 0.815 RESID 7 (K): CB 31.315 31.315 31.169 0.146 RESID 8 (D): N 118.123 118.123 120.810 -2.687 RESID 8 (D): HA 3.973 3.973 4.153 -0.180 RESID 8 (D): C 174.603 174.603 174.746 -0.143 RESID 8 (D): CA 56.600 56.600 55.934 0.666 RESID 8 (D): CB 39.126 39.126 39.678 -0.552 RESID 8 (D): H 8.763 8.763 8.524 0.239 RESID 9 (E): N 119.080 119.080 117.458 1.622 RESID 9 (E): HA 4.467 4.467 4.778 -0.311 RESID 9 (E): C 172.723 172.723 174.051 -1.328 RESID 9 (E): CA 53.456 53.456 53.378 0.078 RESID 9 (E): CB 27.509 27.509 32.004 -4.495 RESID 9 (E): H 7.842 7.842 7.666 0.176 RESID 10 (P): HA 4.888 4.888 4.611 0.277 RESID 10 (P): C 175.963 175.963 176.930 -0.967 RESID 10 (P): CA 62.124 62.124 62.789 -0.665 RESID 10 (P): CB 32.371 32.371 31.962 0.409 RESID 11 (C): N 117.256 117.256 118.754 -1.498 RESID 11 (C): HA 4.394 4.394 5.012 -0.618 RESID 11 (C): C 175.560 175.560 175.974 -0.414 RESID 11 (C): CA 55.442 55.442 56.401 -0.959 RESID 11 (C): CB 40.671 40.671 27.193 13.478 RESID 11 (C): H 7.440 7.440 8.127 -0.687 RESID 12 (C): N 122.475 122.475 123.068 -0.593 RESID 12 (C): HA 4.628 4.628 4.625 0.003 RESID 12 (C): C 174.330 174.330 175.330 -1.000 RESID 12 (C): CA 53.235 53.235 57.367 -4.132 RESID 12 (C): CB 40.251 40.251 26.933 13.318 RESID 12 (C): H 9.249 9.249 8.451 0.798 RESID 13 (G): N 110.237 110.237 112.399 -2.162 RESID 13 (G): C 173.730 173.730 174.152 -0.422 RESID 13 (G): CA 44.775 44.775 44.747 0.028 RESID 13 (G): H 8.676 8.676 8.467 0.209 RESID 14 (R): N 123.065 123.065 125.683 -2.618 RESID 14 (R): HA 4.669 4.669 4.445 0.224 RESID 14 (R): C 176.773 176.773 176.870 -0.097 RESID 14 (R): CA 53.641 53.641 53.716 -0.075 RESID 14 (R): CB 31.731 31.731 28.973 2.758 RESID 14 (R): H 8.255 8.255 8.226 0.029 RESID 15 (P): HA 4.223 4.223 4.226 -0.003 RESID 15 (P): C 176.628 176.628 177.127 -0.499 RESID 15 (P): CA 65.242 65.242 65.168 0.074 RESID 15 (P): CB 31.726 31.726 31.765 -0.039 RESID 16 (D): N 113.958 113.958 114.953 -0.995 RESID 16 (D): HA 4.374 4.374 4.455 -0.081 RESID 16 (D): C 176.667 176.667 177.218 -0.551 RESID 16 (D): CA 53.356 53.356 54.440 -1.084 RESID 16 (D): CB 39.558 39.558 40.693 -1.135 RESID 16 (D): H 7.732 7.732 8.473 -0.741 RESID 17 (G): N 108.298 108.298 107.477 0.821 RESID 17 (G): C 174.120 174.120 173.620 0.500 RESID 17 (G): CA 44.601 44.601 44.598 0.003 RESID 17 (G): H 8.123 8.123 7.848 0.275 RESID 18 (A): N 123.792 123.792 124.579 -0.787 RESID 18 (A): HA 4.150 4.150 4.336 -0.186 RESID 18 (A): C 176.098 176.098 177.123 -1.025 RESID 18 (A): CA 52.340 52.340 52.008 0.332 RESID 18 (A): CB 19.226 19.226 19.133 0.093 RESID 18 (A): H 7.572 7.572 7.746 -0.174 RESID 19 (K): N 119.628 119.628 125.852 -6.224 RESID 19 (K): HA 5.051 5.051 4.266 0.785 RESID 19 (K): C 176.655 176.655 175.994 0.661 RESID 19 (K): CA 54.505 54.505 55.269 -0.764 RESID 19 (K): CB 35.815 35.815 31.356 4.459 RESID 19 (K): H 7.970 7.970 8.585 -0.615 RESID 20 (V): N 116.531 116.531 126.470 -9.939 RESID 20 (V): HA 4.617 4.617 4.022 0.595 RESID 20 (V): C 174.216 174.216 174.748 -0.532 RESID 20 (V): CA 60.059 60.059 62.872 -2.813 RESID 20 (V): CB 36.562 36.562 32.077 4.485 RESID 20 (V): H 8.757 8.757 8.261 0.496 RESID 21 (C): N 119.357 119.357 124.635 -5.278 RESID 21 (C): HA 4.852 4.852 4.820 0.032 RESID 21 (C): C 172.912 172.912 173.591 -0.679 RESID 21 (C): CA 55.011 55.011 57.632 -2.621 RESID 21 (C): CB 46.324 46.324 31.174 15.150 RESID 21 (C): H 8.386 8.386 8.626 -0.240 RESID 22 (N): N 121.561 121.561 120.723 0.838 RESID 22 (N): HA 4.513 4.513 4.848 -0.335 RESID 22 (N): C 174.084 174.084 174.471 -0.387 RESID 22 (N): CA 52.542 52.542 52.469 0.073 RESID 22 (N): CB 37.943 37.943 39.756 -1.813 RESID 22 (N): H 9.693 9.693 8.647 1.046 RESID 23 (D): N 121.712 121.712 119.403 2.309 RESID 23 (D): HA 4.309 4.309 4.555 -0.246 RESID 23 (D): C 174.448 174.448 175.299 -0.851 RESID 23 (D): CA 53.330 53.330 52.490 0.840 RESID 23 (D): CB 40.200 40.200 40.988 -0.788 RESID 23 (D): H 8.321 8.321 8.512 -0.191 RESID 24 (P): HA 4.365 4.365 4.393 -0.028 RESID 24 (P): C 174.513 174.513 175.778 -1.265 RESID 24 (P): CA 63.625 63.625 62.335 1.290 RESID 24 (P): CB 32.867 32.867 31.662 1.205 RESID 25 (W): N 125.765 125.765 120.293 5.472 RESID 25 (W): HA 4.710 4.710 4.647 0.063 RESID 25 (W): C 174.307 174.307 176.241 -1.934 RESID 25 (W): CA 56.733 56.733 56.678 0.055 RESID 25 (W): CB 30.051 30.051 29.936 0.115 RESID 25 (W): H 8.334 8.334 7.083 1.251 RESID 26 (V): N 114.147 114.147 123.480 -9.333 RESID 26 (V): HA 4.371 4.371 4.424 -0.053 RESID 26 (V): C 174.295 174.295 175.515 -1.220 RESID 26 (V): CA 59.163 59.163 61.092 -1.929 RESID 26 (V): CB 35.278 35.278 34.750 0.528 RESID 26 (V): H 8.952 8.952 8.740 0.212 RESID 27 (C): N 122.366 122.366 127.797 -5.431 RESID 27 (C): HA 4.365 4.365 4.668 -0.303 RESID 27 (C): C 174.268 174.268 175.306 -1.038 RESID 27 (C): CA 56.656 56.656 58.828 -2.172 RESID 27 (C): CB 39.867 39.867 25.994 13.873 RESID 27 (C): H 8.747 8.747 8.861 -0.114 RESID 28 (I): N 133.803 133.803 131.070 2.733 RESID 28 (I): HA 4.132 4.132 4.145 -0.013 RESID 28 (I): C 177.492 177.492 176.647 0.845 RESID 28 (I): CA 58.495 58.495 60.127 -1.632 RESID 28 (I): CB 34.518 34.518 36.792 -2.274 RESID 28 (I): H 8.763 8.763 8.680 0.083 RESID 29 (L): N 128.360 128.360 129.828 -1.468 RESID 29 (L): HA 3.867 3.867 4.152 -0.285 RESID 29 (L): C 179.282 179.282 178.550 0.732 RESID 29 (L): CA 58.044 58.044 57.636 0.408 RESID 29 (L): CB 41.222 41.222 40.236 0.987 RESID 29 (L): H 8.452 8.452 8.905 -0.453 RESID 30 (T): N 108.140 108.140 114.926 -6.786 RESID 30 (T): HA 3.929 3.929 4.123 -0.194 RESID 30 (T): C 175.393 175.393 175.557 -0.164 RESID 30 (T): CA 64.119 64.119 64.665 -0.546 RESID 30 (T): CB 67.994 67.994 68.850 -0.856 RESID 30 (T): H 7.589 7.589 8.220 -0.631 RESID 31 (S): N 112.240 112.240 115.167 -2.927 RESID 31 (S): HA 4.446 4.446 4.528 -0.082 RESID 31 (S): C 174.912 174.912 174.680 0.232 RESID 31 (S): CA 56.859 56.859 58.261 -1.402 RESID 31 (S): CB 64.760 64.760 63.783 0.977 RESID 31 (S): H 7.002 7.002 7.803 -0.801 RESID 32 (S): N 118.529 118.529 115.766 2.763 RESID 32 (S): HA 3.604 3.604 4.191 -0.587 RESID 32 (S): C 174.998 174.998 173.221 1.777 RESID 32 (S): CA 59.523 59.523 60.076 -0.553 RESID 32 (S): CB 62.111 62.111 61.757 0.354 RESID 32 (S): H 8.558 8.558 8.159 0.399 RESID 33 (R): N 117.830 117.830 114.446 3.384 RESID 33 (R): HA 4.824 4.824 4.881 -0.057 RESID 33 (R): C 175.115 175.115 175.144 -0.029 RESID 33 (R): CA 53.420 53.420 53.687 -0.267 RESID 33 (R): CB 34.536 34.536 33.344 1.192 RESID 33 (R): H 7.215 7.215 7.432 -0.217 RESID 34 (C): N 120.813 120.813 122.763 -1.950 RESID 34 (C): HA 5.060 5.060 4.644 0.416 RESID 34 (C): C 175.041 175.041 174.323 0.718 RESID 34 (C): CA 53.695 53.695 60.412 -6.717 RESID 34 (C): CB 41.109 41.109 24.586 16.523 RESID 34 (C): H 8.284 8.284 8.816 -0.532 RESID 35 (E): N 123.396 123.396 125.203 -1.807 RESID 35 (E): HA 4.755 4.755 4.494 0.261 RESID 35 (E): C 175.069 175.069 175.112 -0.043 RESID 35 (E): CA 54.341 54.341 54.803 -0.462 RESID 35 (E): CB 33.163 33.163 33.545 -0.382 RESID 35 (E): H 9.226 9.226 8.117 1.109 RESID 36 (N): N 118.081 118.081 117.889 0.192 RESID 36 (N): HA 5.089 5.089 5.028 0.061 RESID 36 (N): C 172.567 172.567 174.142 -1.575 RESID 36 (N): CA 52.454 52.454 52.291 0.163 RESID 36 (N): CB 38.398 38.398 37.985 0.413 RESID 36 (N): H 8.540 8.540 8.676 -0.136 N HA C CA CB H RESID 3 (E): 2.191 -0.602 0.415 2.540 -3.008 0.625 RESID 4 (C): 0.790 -0.295 0.360 -3.914 16.551 -0.514 RESID 5 (G): -5.001 ----- -0.223 2.302 ----- -0.385 RESID 6 (D): -0.943 0.249 -1.507 -1.021 -0.887 -0.612 RESID 7 (K): ----- -1.408 0.159 0.815 0.146 ----- RESID 8 (D): -2.687 -0.180 -0.143 0.666 -0.552 0.239 RESID 9 (E): 1.622 -0.311 -1.328 0.078 -4.495 0.176 RESID 10 (P): ----- 0.277 -0.967 -0.665 0.409 ----- RESID 11 (C): -1.498 -0.618 -0.414 -0.959 13.478 -0.687 RESID 12 (C): -0.593 0.003 -1.000 -4.132 13.318 0.798 RESID 13 (G): -2.162 ----- -0.422 0.028 ----- 0.209 RESID 14 (R): -2.618 0.224 -0.097 -0.075 2.758 0.029 RESID 15 (P): ----- -0.003 -0.499 0.074 -0.039 ----- RESID 16 (D): -0.995 -0.081 -0.551 -1.084 -1.135 -0.741 RESID 17 (G): 0.821 ----- 0.500 0.003 ----- 0.275 RESID 18 (A): -0.787 -0.186 -1.025 0.332 0.093 -0.174 RESID 19 (K): -6.224 0.785 0.661 -0.764 4.459 -0.615 RESID 20 (V): -9.939 0.595 -0.532 -2.813 4.485 0.496 RESID 21 (C): -5.278 0.032 -0.679 -2.621 15.150 -0.240 RESID 22 (N): 0.838 -0.335 -0.387 0.073 -1.813 1.046 RESID 23 (D): 2.309 -0.246 -0.851 0.840 -0.788 -0.191 RESID 24 (P): ----- -0.028 -1.265 1.290 1.205 ----- RESID 25 (W): 5.472 0.063 -1.934 0.055 0.115 1.251 RESID 26 (V): -9.333 -0.053 -1.220 -1.929 0.528 0.212 RESID 27 (C): -5.431 -0.303 -1.038 -2.172 13.873 -0.114 RESID 28 (I): 2.733 -0.013 0.845 -1.632 -2.274 0.083 RESID 29 (L): -1.468 -0.285 0.732 0.408 0.987 -0.453 RESID 30 (T): -6.786 -0.194 -0.164 -0.546 -0.856 -0.631 RESID 31 (S): -2.927 -0.082 0.232 -1.402 0.977 -0.801 RESID 32 (S): 2.763 -0.587 1.777 -0.553 0.354 0.399 RESID 33 (R): 3.384 -0.057 -0.029 -0.267 1.192 -0.217 RESID 34 (C): -1.950 0.416 0.718 -6.717 16.523 -0.532 RESID 35 (E): -1.807 0.261 -0.043 -0.462 -0.382 1.109 RESID 36 (N): 0.192 0.061 -1.575 0.163 0.413 -0.136 DATA CS_STAT_INFO N RMS: 3.880 ppm Count: 31 Average Difference: 1.435 +/- 3.664 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 39 Average Difference: 0.055 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 35 Average Difference: 0.319 +/- 0.814 ppm DATA CS_STAT_INFO CA RMS: 1.898 ppm Count: 35 Average Difference: 0.695 +/- 1.792 ppm DATA CS_STAT_INFO CB RMS: 6.775 ppm Count: 31 Average Difference: -2.929 +/- 6.210 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 31 Average Difference: 0.009 +/- 0.564 ppm