For BMRB entry 19833: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 121.428 3.079 RESID 2 (K): HA 4.398 4.398 4.439 -0.041 RESID 2 (K): CA 57.978 57.978 57.353 0.625 RESID 2 (K): CB 33.120 33.120 32.797 0.323 RESID 2 (K): H 9.055 9.055 8.202 0.853 RESID 3 (T): N 116.151 116.151 115.771 0.380 RESID 3 (T): HA 4.228 4.228 4.510 -0.282 RESID 3 (T): CA 64.622 64.622 60.882 3.740 RESID 3 (T): CB 69.037 69.037 68.670 0.367 RESID 3 (T): H 8.487 8.487 7.956 0.531 RESID 4 (I): N 121.254 121.254 123.681 -2.427 RESID 4 (I): HA 4.120 4.120 4.050 0.070 RESID 4 (I): CA 63.805 63.805 62.777 1.028 RESID 4 (I): CB 38.132 38.132 37.815 0.317 RESID 4 (I): H 8.561 8.561 8.070 0.491 RESID 5 (L): N 119.718 119.718 119.536 0.182 RESID 5 (L): HA 4.198 4.198 3.979 0.219 RESID 5 (L): CA 57.421 57.421 58.023 -0.601 RESID 5 (L): CB 41.267 41.267 40.988 0.279 RESID 5 (L): H 7.944 7.944 8.153 -0.209 RESID 6 (R): N 118.685 118.685 118.845 -0.160 RESID 6 (R): HA 4.143 4.143 4.089 0.054 RESID 6 (R): CA 58.865 58.865 58.221 0.644 RESID 6 (R): CB 29.861 29.861 29.324 0.537 RESID 6 (R): H 8.013 8.013 7.765 0.248 RESID 7 (F): N 118.774 118.774 121.087 -2.313 RESID 7 (F): HA 4.496 4.496 4.475 0.021 RESID 7 (F): CB 39.337 39.337 39.480 -0.143 RESID 7 (F): H 7.950 7.950 7.819 0.131 RESID 8 (V): N 116.545 116.545 119.419 -2.874 RESID 8 (V): HA 3.906 3.906 3.290 0.616 RESID 8 (V): CA 65.115 65.115 66.319 -1.204 RESID 8 (V): CB 32.073 32.073 30.891 1.182 RESID 8 (V): H 8.014 8.014 8.698 -0.684 RESID 9 (A): N 121.564 121.564 122.412 -0.848 RESID 9 (A): HA 4.241 4.241 3.998 0.243 RESID 9 (A): CA 54.638 54.638 55.725 -1.087 RESID 9 (A): CB 18.647 18.647 17.921 0.726 RESID 9 (A): H 8.087 8.087 7.899 0.188 RESID 10 (G): N 104.760 104.760 105.324 -0.564 RESID 10 (G): CA 45.414 45.414 46.474 -1.060 RESID 10 (G): H 8.143 8.143 7.842 0.301 RESID 11 (Y): N 121.166 121.166 122.675 -1.509 RESID 11 (Y): HA 4.335 4.335 4.185 0.150 RESID 11 (Y): CA 60.132 60.132 60.584 -0.452 RESID 11 (Y): H 8.010 8.010 7.536 0.474 RESID 12 (D): N 119.461 119.461 120.128 -0.667 RESID 12 (D): HA 4.624 4.624 4.454 0.170 RESID 12 (D): CA 56.506 56.506 57.244 -0.738 RESID 12 (D): CB 38.239 38.239 40.682 -2.443 RESID 12 (D): H 8.416 8.416 8.628 -0.212 RESID 13 (I): N 120.538 120.538 119.499 1.039 RESID 13 (I): HA 4.002 4.002 3.995 0.007 RESID 13 (I): CA 63.328 63.328 64.308 -0.981 RESID 13 (I): CB 38.612 38.612 38.417 0.195 RESID 13 (I): H 8.155 8.155 7.205 0.950 RESID 14 (A): N 123.708 123.708 122.154 1.554 RESID 14 (A): HA 4.249 4.249 3.891 0.358 RESID 14 (A): CA 53.920 53.920 55.318 -1.398 RESID 14 (A): CB 18.985 18.985 17.779 1.206 RESID 14 (A): H 8.276 8.276 8.257 0.019 RESID 15 (S): N 112.747 112.747 112.576 0.171 RESID 15 (S): HA 4.306 4.306 3.966 0.340 RESID 15 (S): CA 59.618 59.618 60.734 -1.116 RESID 15 (S): CB 63.522 63.522 62.963 0.559 RESID 15 (S): H 8.068 8.068 8.064 0.004 RESID 16 (H): N 119.224 119.224 119.789 -0.565 RESID 16 (H): HA 4.707 4.707 4.457 0.250 RESID 16 (H): CB 28.688 28.688 30.056 -1.368 RESID 16 (H): H 8.161 8.161 7.664 0.497 RESID 17 (K): N 120.978 120.978 118.168 2.810 RESID 17 (K): HA 4.342 4.342 4.011 0.331 RESID 17 (K): CA 56.868 56.868 58.132 -1.264 RESID 17 (K): H 8.083 8.083 7.990 0.093 RESID 18 (K): N 121.764 121.764 117.528 4.236 RESID 18 (K): HA 4.345 4.345 4.216 0.129 RESID 18 (K): CA 56.667 56.667 56.215 0.452 RESID 18 (K): H 8.235 8.235 7.700 0.535 RESID 19 (K): N 122.420 122.420 120.027 2.393 RESID 19 (K): HA 4.415 4.415 4.038 0.377 RESID 19 (K): CA 56.747 56.747 57.137 -0.390 RESID 19 (K): CB 33.447 33.447 30.841 2.606 RESID 19 (K): H 8.397 8.397 7.891 0.506 RESID 20 (T): N 114.054 114.054 117.875 -3.821 RESID 20 (T): HA 4.417 4.417 4.306 0.111 RESID 20 (T): CA 61.883 61.883 61.864 0.019 RESID 20 (T): CB 69.985 69.985 69.795 0.190 RESID 20 (T): H 8.093 8.093 8.130 -0.037 RESID 21 (G): N 110.822 110.822 113.348 -2.526 RESID 21 (G): CA 45.340 45.340 45.269 0.071 RESID 21 (G): H 8.360 8.360 8.453 -0.093 RESID 22 (G): N 107.828 107.828 109.947 -2.119 RESID 22 (G): CA 44.858 44.858 44.462 0.396 RESID 22 (G): H 8.144 8.144 7.672 0.472 RESID 23 (Y): N 119.305 119.305 124.719 -5.414 RESID 23 (Y): HA 4.518 4.518 4.091 0.427 RESID 23 (Y): H 7.871 7.871 8.146 -0.275 RESID 24 (P): HA 4.391 4.391 4.392 -0.001 RESID 24 (P): CA 64.648 64.648 64.523 0.125 RESID 24 (P): CB 31.704 31.704 32.338 -0.634 RESID 25 (W): N 113.569 113.569 116.968 -3.399 RESID 25 (W): HA 4.390 4.390 4.914 -0.524 RESID 25 (W): CB 28.629 28.629 28.977 -0.347 RESID 25 (W): H 6.927 6.927 7.157 -0.230 RESID 26 (E): N 120.107 120.107 120.751 -0.644 RESID 26 (E): HA 4.469 4.469 4.488 -0.019 RESID 26 (E): CA 55.878 55.878 55.711 0.167 RESID 26 (E): CB 28.941 28.941 28.471 0.470 RESID 26 (E): H 7.657 7.657 7.544 0.113 RESID 27 (R): N 120.913 120.913 119.994 0.919 RESID 27 (R): HA 4.365 4.365 4.504 -0.139 RESID 27 (R): CA 56.543 56.543 55.120 1.423 RESID 27 (R): CB 30.906 30.906 30.304 0.602 RESID 27 (R): H 8.164 8.164 7.414 0.750 RESID 28 (G): N 109.371 109.371 108.399 0.972 RESID 28 (G): CA 45.470 45.470 45.311 0.159 RESID 28 (G): H 8.487 8.487 8.430 0.057 RESID 29 (K): N 120.511 120.511 117.314 3.197 RESID 29 (K): HA 4.417 4.417 3.791 0.626 RESID 29 (K): CA 56.055 56.055 56.804 -0.749 RESID 29 (K): CB 33.128 33.128 30.255 2.873 RESID 29 (K): H 8.116 8.116 8.525 -0.409 N HA C CA CB H RESID 3 (T): 0.380 -0.282 ----- 3.740 0.367 0.531 RESID 4 (I): -2.427 0.070 ----- 1.028 0.317 0.491 RESID 5 (L): 0.182 0.219 ----- -0.601 0.279 -0.209 RESID 6 (R): -0.160 0.054 ----- 0.644 0.537 0.248 RESID 7 (F): -2.313 0.021 ----- ----- -0.143 0.131 RESID 8 (V): -2.874 0.616 ----- -1.204 1.182 -0.684 RESID 9 (A): -0.848 0.243 ----- -1.087 0.726 0.188 RESID 10 (G): -0.564 ----- ----- -1.060 ----- 0.301 RESID 11 (Y): -1.509 0.150 ----- -0.452 ----- 0.474 RESID 12 (D): -0.667 0.170 ----- -0.738 -2.443 -0.212 RESID 13 (I): 1.039 0.007 ----- -0.981 0.195 0.950 RESID 14 (A): 1.554 0.358 ----- -1.398 1.206 0.019 RESID 15 (S): 0.171 0.340 ----- -1.116 0.559 0.004 RESID 16 (H): -0.565 0.250 ----- ----- -1.368 0.497 RESID 17 (K): 2.810 0.331 ----- -1.264 ----- 0.093 RESID 18 (K): 4.236 0.129 ----- 0.452 ----- 0.535 RESID 19 (K): 2.393 0.377 ----- -0.390 2.606 0.506 RESID 20 (T): -3.821 0.111 ----- 0.019 0.190 -0.037 RESID 21 (G): -2.526 ----- ----- 0.071 ----- -0.093 RESID 22 (G): -2.119 ----- ----- 0.396 ----- 0.472 RESID 23 (Y): -5.414 0.427 ----- ----- ----- -0.275 RESID 24 (P): ----- -0.001 ----- 0.125 -0.634 ----- RESID 25 (W): -3.399 -0.524 ----- ----- -0.347 -0.230 RESID 26 (E): -0.644 -0.019 ----- 0.167 0.470 0.113 RESID 27 (R): 0.919 -0.139 ----- 1.423 0.602 0.750 RESID 28 (G): 0.972 ----- ----- 0.159 ----- 0.057 RESID 29 (K): 3.197 0.626 ----- -0.749 2.873 -0.409 DATA CS_STAT_INFO N RMS: 2.334 ppm Count: 27 Average Difference: 0.330 +/- 2.355 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 32 Average Difference: -0.168 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 24 Average Difference: 0.091 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 20 Average Difference: -0.375 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 27 Average Difference: -0.188 +/- 0.397 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 120.956 3.551 RESID 2 (K): HA 4.398 4.398 4.593 -0.195 RESID 2 (K): CA 57.978 57.978 57.357 0.621 RESID 2 (K): CB 33.120 33.120 33.113 0.007 RESID 2 (K): H 9.055 9.055 8.560 0.495 RESID 3 (T): N 116.151 116.151 114.341 1.810 RESID 3 (T): HA 4.228 4.228 4.528 -0.300 RESID 3 (T): CA 64.622 64.622 61.721 2.901 RESID 3 (T): CB 69.037 69.037 69.486 -0.449 RESID 3 (T): H 8.487 8.487 7.835 0.652 RESID 4 (I): N 121.254 121.254 124.178 -2.924 RESID 4 (I): HA 4.120 4.120 4.034 0.086 RESID 4 (I): CA 63.805 63.805 62.825 0.980 RESID 4 (I): CB 38.132 38.132 37.676 0.456 RESID 4 (I): H 8.561 8.561 8.185 0.376 RESID 5 (L): N 119.718 119.718 119.519 0.199 RESID 5 (L): HA 4.198 4.198 4.057 0.141 RESID 5 (L): CA 57.421 57.421 57.657 -0.236 RESID 5 (L): CB 41.267 41.267 40.622 0.645 RESID 5 (L): H 7.944 7.944 7.890 0.054 RESID 6 (R): N 118.685 118.685 118.855 -0.170 RESID 6 (R): HA 4.143 4.143 4.093 0.050 RESID 6 (R): CA 58.865 58.865 58.225 0.640 RESID 6 (R): CB 29.861 29.861 29.334 0.527 RESID 6 (R): H 8.013 8.013 7.781 0.232 RESID 7 (F): N 118.774 118.774 121.143 -2.369 RESID 7 (F): HA 4.496 4.496 4.458 0.038 RESID 7 (F): CB 39.337 39.337 39.728 -0.391 RESID 7 (F): H 7.950 7.950 7.817 0.133 RESID 8 (V): N 116.545 116.545 119.023 -2.478 RESID 8 (V): HA 3.906 3.906 3.221 0.685 RESID 8 (V): CA 65.115 65.115 66.201 -1.086 RESID 8 (V): CB 32.073 32.073 31.292 0.781 RESID 8 (V): H 8.014 8.014 8.798 -0.784 RESID 9 (A): N 121.564 121.564 122.337 -0.773 RESID 9 (A): HA 4.241 4.241 4.005 0.236 RESID 9 (A): CA 54.638 54.638 55.689 -1.051 RESID 9 (A): CB 18.647 18.647 17.944 0.703 RESID 9 (A): H 8.087 8.087 7.920 0.167 RESID 10 (G): N 104.760 104.760 105.332 -0.572 RESID 10 (G): CA 45.414 45.414 46.483 -1.069 RESID 10 (G): H 8.143 8.143 7.839 0.304 RESID 11 (Y): N 121.166 121.166 122.641 -1.475 RESID 11 (Y): HA 4.335 4.335 4.170 0.165 RESID 11 (Y): CA 60.132 60.132 60.666 -0.534 RESID 11 (Y): H 8.010 8.010 7.586 0.424 RESID 12 (D): N 119.461 119.461 120.036 -0.575 RESID 12 (D): HA 4.624 4.624 4.460 0.164 RESID 12 (D): CA 56.506 56.506 57.558 -1.052 RESID 12 (D): CB 38.239 38.239 40.770 -2.531 RESID 12 (D): H 8.416 8.416 8.606 -0.190 RESID 13 (I): N 120.538 120.538 119.235 1.303 RESID 13 (I): HA 4.002 4.002 3.909 0.093 RESID 13 (I): CA 63.328 63.328 64.300 -0.972 RESID 13 (I): CB 38.612 38.612 38.442 0.170 RESID 13 (I): H 8.155 8.155 7.195 0.960 RESID 14 (A): N 123.708 123.708 122.414 1.294 RESID 14 (A): HA 4.249 4.249 3.967 0.282 RESID 14 (A): CA 53.920 53.920 55.341 -1.421 RESID 14 (A): CB 18.985 18.985 17.876 1.109 RESID 14 (A): H 8.276 8.276 8.278 -0.002 RESID 15 (S): N 112.747 112.747 112.995 -0.248 RESID 15 (S): HA 4.306 4.306 3.989 0.317 RESID 15 (S): CA 59.618 59.618 60.748 -1.130 RESID 15 (S): CB 63.522 63.522 63.120 0.402 RESID 15 (S): H 8.068 8.068 8.109 -0.041 RESID 16 (H): N 119.224 119.224 120.111 -0.887 RESID 16 (H): HA 4.707 4.707 4.481 0.226 RESID 16 (H): CB 28.688 28.688 29.965 -1.277 RESID 16 (H): H 8.161 8.161 7.722 0.439 RESID 17 (K): N 120.978 120.978 118.659 2.319 RESID 17 (K): HA 4.342 4.342 4.209 0.133 RESID 17 (K): CA 56.868 56.868 58.053 -1.185 RESID 17 (K): H 8.083 8.083 8.007 0.076 RESID 18 (K): N 121.764 121.764 117.715 4.049 RESID 18 (K): HA 4.345 4.345 4.220 0.125 RESID 18 (K): CA 56.667 56.667 56.418 0.249 RESID 18 (K): H 8.235 8.235 7.915 0.320 RESID 19 (K): N 122.420 122.420 120.091 2.329 RESID 19 (K): HA 4.415 4.415 4.016 0.399 RESID 19 (K): CA 56.747 56.747 57.061 -0.314 RESID 19 (K): CB 33.447 33.447 30.645 2.802 RESID 19 (K): H 8.397 8.397 8.038 0.359 RESID 20 (T): N 114.054 114.054 116.285 -2.231 RESID 20 (T): HA 4.417 4.417 4.347 0.070 RESID 20 (T): CA 61.883 61.883 61.444 0.439 RESID 20 (T): CB 69.985 69.985 69.614 0.371 RESID 20 (T): H 8.093 8.093 8.144 -0.051 RESID 21 (G): N 110.822 110.822 110.676 0.146 RESID 21 (G): CA 45.340 45.340 44.793 0.547 RESID 21 (G): H 8.360 8.360 8.276 0.084 RESID 22 (G): N 107.828 107.828 110.461 -2.633 RESID 22 (G): CA 44.858 44.858 45.703 -0.845 RESID 22 (G): H 8.144 8.144 7.682 0.462 RESID 23 (Y): N 119.305 119.305 125.665 -6.360 RESID 23 (Y): HA 4.518 4.518 4.053 0.465 RESID 23 (Y): H 7.871 7.871 8.202 -0.331 RESID 24 (P): HA 4.391 4.391 4.386 0.005 RESID 24 (P): CA 64.648 64.648 64.485 0.163 RESID 24 (P): CB 31.704 31.704 32.359 -0.655 RESID 25 (W): N 113.569 113.569 115.535 -1.966 RESID 25 (W): HA 4.390 4.390 4.780 -0.390 RESID 25 (W): CB 28.629 28.629 29.148 -0.519 RESID 25 (W): H 6.927 6.927 7.087 -0.160 RESID 26 (E): N 120.107 120.107 120.462 -0.355 RESID 26 (E): HA 4.469 4.469 4.480 -0.011 RESID 26 (E): CA 55.878 55.878 56.126 -0.248 RESID 26 (E): CB 28.941 28.941 28.466 0.475 RESID 26 (E): H 7.657 7.657 7.375 0.282 RESID 27 (R): N 120.913 120.913 119.711 1.202 RESID 27 (R): HA 4.365 4.365 4.479 -0.114 RESID 27 (R): CA 56.543 56.543 55.712 0.831 RESID 27 (R): CB 30.906 30.906 30.209 0.697 RESID 27 (R): H 8.164 8.164 8.314 -0.150 RESID 28 (G): N 109.371 109.371 108.609 0.762 RESID 28 (G): CA 45.470 45.470 44.882 0.589 RESID 28 (G): H 8.487 8.487 8.308 0.179 RESID 29 (K): N 120.511 120.511 123.869 -3.358 RESID 29 (K): HA 4.417 4.417 4.502 -0.085 RESID 29 (K): CA 56.055 56.055 55.836 0.219 RESID 29 (K): CB 33.128 33.128 32.094 1.034 RESID 29 (K): H 8.116 8.116 8.423 -0.307 N HA C CA CB H RESID 3 (T): 1.810 -0.300 ----- 2.901 -0.449 0.652 RESID 4 (I): -2.924 0.086 ----- 0.980 0.456 0.376 RESID 5 (L): 0.199 0.141 ----- -0.236 0.645 0.054 RESID 6 (R): -0.170 0.050 ----- 0.640 0.527 0.232 RESID 7 (F): -2.369 0.038 ----- ----- -0.391 0.133 RESID 8 (V): -2.478 0.685 ----- -1.086 0.781 -0.784 RESID 9 (A): -0.773 0.236 ----- -1.051 0.703 0.167 RESID 10 (G): -0.572 ----- ----- -1.069 ----- 0.304 RESID 11 (Y): -1.475 0.165 ----- -0.534 ----- 0.424 RESID 12 (D): -0.575 0.164 ----- -1.052 -2.531 -0.190 RESID 13 (I): 1.303 0.093 ----- -0.972 0.170 0.960 RESID 14 (A): 1.294 0.282 ----- -1.421 1.109 -0.002 RESID 15 (S): -0.248 0.317 ----- -1.130 0.402 -0.041 RESID 16 (H): -0.887 0.226 ----- ----- -1.277 0.439 RESID 17 (K): 2.319 0.133 ----- -1.185 ----- 0.076 RESID 18 (K): 4.049 0.125 ----- 0.249 ----- 0.320 RESID 19 (K): 2.329 0.399 ----- -0.314 2.802 0.359 RESID 20 (T): -2.231 0.070 ----- 0.439 0.371 -0.051 RESID 21 (G): 0.146 ----- ----- 0.547 ----- 0.084 RESID 22 (G): -2.633 ----- ----- -0.845 ----- 0.462 RESID 23 (Y): -6.360 0.465 ----- ----- ----- -0.331 RESID 24 (P): ----- 0.005 ----- 0.163 -0.655 ----- RESID 25 (W): -1.966 -0.390 ----- ----- -0.519 -0.160 RESID 26 (E): -0.355 -0.011 ----- -0.248 0.475 0.282 RESID 27 (R): 1.202 -0.114 ----- 0.831 0.697 -0.150 RESID 28 (G): 0.762 ----- ----- 0.589 ----- 0.179 RESID 29 (K): -3.358 -0.085 ----- 0.219 1.034 -0.307 DATA CS_STAT_INFO N RMS: 2.283 ppm Count: 27 Average Difference: 0.386 +/- 2.294 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 32 Average Difference: -0.103 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 24 Average Difference: 0.123 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 1.056 ppm Count: 20 Average Difference: -0.218 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 27 Average Difference: -0.148 +/- 0.350 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 121.653 2.854 RESID 2 (K): HA 4.398 4.398 4.443 -0.045 RESID 2 (K): CA 57.978 57.978 57.111 0.867 RESID 2 (K): CB 33.120 33.120 32.971 0.149 RESID 2 (K): H 9.055 9.055 8.346 0.709 RESID 3 (T): N 116.151 116.151 115.351 0.800 RESID 3 (T): HA 4.228 4.228 4.492 -0.264 RESID 3 (T): CA 64.622 64.622 60.753 3.869 RESID 3 (T): CB 69.037 69.037 68.409 0.628 RESID 3 (T): H 8.487 8.487 8.038 0.449 RESID 4 (I): N 121.254 121.254 123.166 -1.912 RESID 4 (I): HA 4.120 4.120 4.031 0.089 RESID 4 (I): CA 63.805 63.805 62.782 1.023 RESID 4 (I): CB 38.132 38.132 37.907 0.225 RESID 4 (I): H 8.561 8.561 8.090 0.471 RESID 5 (L): N 119.718 119.718 119.518 0.200 RESID 5 (L): HA 4.198 4.198 3.970 0.228 RESID 5 (L): CA 57.421 57.421 58.027 -0.606 RESID 5 (L): CB 41.267 41.267 40.972 0.295 RESID 5 (L): H 7.944 7.944 8.144 -0.200 RESID 6 (R): N 118.685 118.685 118.823 -0.138 RESID 6 (R): HA 4.143 4.143 4.082 0.061 RESID 6 (R): CA 58.865 58.865 58.244 0.621 RESID 6 (R): CB 29.861 29.861 29.336 0.525 RESID 6 (R): H 8.013 8.013 7.772 0.241 RESID 7 (F): N 118.774 118.774 121.165 -2.391 RESID 7 (F): HA 4.496 4.496 4.483 0.013 RESID 7 (F): CB 39.337 39.337 39.709 -0.371 RESID 7 (F): H 7.950 7.950 7.828 0.122 RESID 8 (V): N 116.545 116.545 118.938 -2.393 RESID 8 (V): HA 3.906 3.906 3.294 0.612 RESID 8 (V): CA 65.115 65.115 65.657 -0.543 RESID 8 (V): CB 32.073 32.073 30.416 1.657 RESID 8 (V): H 8.014 8.014 8.743 -0.729 RESID 9 (A): N 121.564 121.564 122.481 -0.917 RESID 9 (A): HA 4.241 4.241 4.013 0.228 RESID 9 (A): CA 54.638 54.638 55.665 -1.027 RESID 9 (A): CB 18.647 18.647 18.063 0.584 RESID 9 (A): H 8.087 8.087 7.939 0.148 RESID 10 (G): N 104.760 104.760 105.382 -0.622 RESID 10 (G): CA 45.414 45.414 46.498 -1.085 RESID 10 (G): H 8.143 8.143 7.849 0.294 RESID 11 (Y): N 121.166 121.166 122.636 -1.470 RESID 11 (Y): HA 4.335 4.335 4.150 0.185 RESID 11 (Y): CA 60.132 60.132 60.708 -0.576 RESID 11 (Y): H 8.010 8.010 7.559 0.451 RESID 12 (D): N 119.461 119.461 120.404 -0.943 RESID 12 (D): HA 4.624 4.624 4.439 0.185 RESID 12 (D): CA 56.506 56.506 57.622 -1.116 RESID 12 (D): CB 38.239 38.239 40.681 -2.442 RESID 12 (D): H 8.416 8.416 8.604 -0.188 RESID 13 (I): N 120.538 120.538 120.146 0.392 RESID 13 (I): HA 4.002 4.002 3.816 0.186 RESID 13 (I): CA 63.328 63.328 64.859 -1.531 RESID 13 (I): CB 38.612 38.612 38.203 0.409 RESID 13 (I): H 8.155 8.155 7.306 0.849 RESID 14 (A): N 123.708 123.708 122.137 1.571 RESID 14 (A): HA 4.249 4.249 3.890 0.359 RESID 14 (A): CA 53.920 53.920 55.436 -1.516 RESID 14 (A): CB 18.985 18.985 17.753 1.232 RESID 14 (A): H 8.276 8.276 8.235 0.041 RESID 15 (S): N 112.747 112.747 112.220 0.527 RESID 15 (S): HA 4.306 4.306 3.970 0.336 RESID 15 (S): CA 59.618 59.618 61.195 -1.577 RESID 15 (S): CB 63.522 63.522 63.194 0.328 RESID 15 (S): H 8.068 8.068 8.014 0.054 RESID 16 (H): N 119.224 119.224 120.364 -1.140 RESID 16 (H): HA 4.707 4.707 4.441 0.266 RESID 16 (H): CB 28.688 28.688 30.125 -1.437 RESID 16 (H): H 8.161 8.161 7.602 0.559 RESID 17 (K): N 120.978 120.978 118.463 2.515 RESID 17 (K): HA 4.342 4.342 4.170 0.172 RESID 17 (K): CA 56.868 56.868 58.142 -1.274 RESID 17 (K): H 8.083 8.083 8.208 -0.125 RESID 18 (K): N 121.764 121.764 116.800 4.964 RESID 18 (K): HA 4.345 4.345 4.214 0.131 RESID 18 (K): CA 56.667 56.667 56.586 0.081 RESID 18 (K): H 8.235 8.235 7.832 0.403 RESID 19 (K): N 122.420 122.420 119.211 3.209 RESID 19 (K): HA 4.415 4.415 4.014 0.401 RESID 19 (K): CA 56.747 56.747 56.971 -0.224 RESID 19 (K): CB 33.447 33.447 30.669 2.778 RESID 19 (K): H 8.397 8.397 7.894 0.503 RESID 20 (T): N 114.054 114.054 116.098 -2.044 RESID 20 (T): HA 4.417 4.417 4.381 0.036 RESID 20 (T): CA 61.883 61.883 60.553 1.330 RESID 20 (T): CB 69.985 69.985 69.900 0.085 RESID 20 (T): H 8.093 8.093 8.166 -0.073 RESID 21 (G): N 110.822 110.822 111.128 -0.306 RESID 21 (G): CA 45.340 45.340 44.585 0.755 RESID 21 (G): H 8.360 8.360 8.322 0.038 RESID 22 (G): N 107.828 107.828 108.947 -1.119 RESID 22 (G): CA 44.858 44.858 44.358 0.500 RESID 22 (G): H 8.144 8.144 7.361 0.783 RESID 23 (Y): N 119.305 119.305 124.659 -5.354 RESID 23 (Y): HA 4.518 4.518 4.190 0.328 RESID 23 (Y): H 7.871 7.871 8.184 -0.313 RESID 24 (P): HA 4.391 4.391 4.392 -0.001 RESID 24 (P): CA 64.648 64.648 64.569 0.079 RESID 24 (P): CB 31.704 31.704 32.400 -0.696 RESID 25 (W): N 113.569 113.569 116.409 -2.840 RESID 25 (W): HA 4.390 4.390 4.945 -0.555 RESID 25 (W): CB 28.629 28.629 29.253 -0.624 RESID 25 (W): H 6.927 6.927 7.273 -0.346 RESID 26 (E): N 120.107 120.107 122.497 -2.390 RESID 26 (E): HA 4.469 4.469 4.571 -0.102 RESID 26 (E): CA 55.878 55.878 55.499 0.379 RESID 26 (E): CB 28.941 28.941 28.105 0.836 RESID 26 (E): H 7.657 7.657 7.628 0.029 RESID 27 (R): N 120.913 120.913 119.251 1.662 RESID 27 (R): HA 4.365 4.365 4.450 -0.085 RESID 27 (R): CA 56.543 56.543 55.967 0.576 RESID 27 (R): CB 30.906 30.906 30.212 0.694 RESID 27 (R): H 8.164 8.164 7.447 0.717 RESID 28 (G): N 109.371 109.371 107.849 1.522 RESID 28 (G): CA 45.470 45.470 44.591 0.879 RESID 28 (G): H 8.487 8.487 8.043 0.444 RESID 29 (K): N 120.511 120.511 118.959 1.552 RESID 29 (K): HA 4.417 4.417 3.914 0.503 RESID 29 (K): CA 56.055 56.055 56.924 -0.869 RESID 29 (K): CB 33.128 33.128 30.867 2.261 RESID 29 (K): H 8.116 8.116 8.203 -0.087 N HA C CA CB H RESID 3 (T): 0.800 -0.264 ----- 3.869 0.628 0.449 RESID 4 (I): -1.912 0.089 ----- 1.023 0.225 0.471 RESID 5 (L): 0.200 0.228 ----- -0.606 0.295 -0.200 RESID 6 (R): -0.138 0.061 ----- 0.621 0.525 0.241 RESID 7 (F): -2.391 0.013 ----- ----- -0.371 0.122 RESID 8 (V): -2.393 0.612 ----- -0.543 1.657 -0.729 RESID 9 (A): -0.917 0.228 ----- -1.027 0.584 0.148 RESID 10 (G): -0.622 ----- ----- -1.085 ----- 0.294 RESID 11 (Y): -1.470 0.185 ----- -0.576 ----- 0.451 RESID 12 (D): -0.943 0.185 ----- -1.116 -2.442 -0.188 RESID 13 (I): 0.392 0.186 ----- -1.531 0.409 0.849 RESID 14 (A): 1.571 0.359 ----- -1.516 1.232 0.041 RESID 15 (S): 0.527 0.336 ----- -1.577 0.328 0.054 RESID 16 (H): -1.140 0.266 ----- ----- -1.437 0.559 RESID 17 (K): 2.515 0.172 ----- -1.274 ----- -0.125 RESID 18 (K): 4.964 0.131 ----- 0.081 ----- 0.403 RESID 19 (K): 3.209 0.401 ----- -0.224 2.778 0.503 RESID 20 (T): -2.044 0.036 ----- 1.330 0.085 -0.073 RESID 21 (G): -0.306 ----- ----- 0.755 ----- 0.038 RESID 22 (G): -1.119 ----- ----- 0.500 ----- 0.783 RESID 23 (Y): -5.354 0.328 ----- ----- ----- -0.313 RESID 24 (P): ----- -0.001 ----- 0.079 -0.696 ----- RESID 25 (W): -2.840 -0.555 ----- ----- -0.624 -0.346 RESID 26 (E): -2.390 -0.102 ----- 0.379 0.836 0.029 RESID 27 (R): 1.662 -0.085 ----- 0.576 0.694 0.717 RESID 28 (G): 1.522 ----- ----- 0.879 ----- 0.444 RESID 29 (K): 1.552 0.503 ----- -0.869 2.261 -0.087 DATA CS_STAT_INFO N RMS: 2.187 ppm Count: 27 Average Difference: 0.156 +/- 2.223 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 32 Average Difference: -0.132 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 24 Average Difference: 0.041 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 1.199 ppm Count: 20 Average Difference: -0.356 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 27 Average Difference: -0.194 +/- 0.389 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 123.011 1.496 RESID 2 (K): HA 4.398 4.398 4.107 0.291 RESID 2 (K): CA 57.978 57.978 58.444 -0.466 RESID 2 (K): CB 33.120 33.120 32.191 0.929 RESID 2 (K): H 9.055 9.055 8.660 0.395 RESID 3 (T): N 116.151 116.151 114.315 1.836 RESID 3 (T): HA 4.228 4.228 4.528 -0.300 RESID 3 (T): CA 64.622 64.622 60.124 4.498 RESID 3 (T): CB 69.037 69.037 68.586 0.451 RESID 3 (T): H 8.487 8.487 7.758 0.729 RESID 4 (I): N 121.254 121.254 123.373 -2.119 RESID 4 (I): HA 4.120 4.120 4.045 0.075 RESID 4 (I): CA 63.805 63.805 62.796 1.009 RESID 4 (I): CB 38.132 38.132 37.975 0.157 RESID 4 (I): H 8.561 8.561 7.689 0.872 RESID 5 (L): N 119.718 119.718 119.462 0.256 RESID 5 (L): HA 4.198 4.198 3.972 0.226 RESID 5 (L): CA 57.421 57.421 58.043 -0.622 RESID 5 (L): CB 41.267 41.267 40.971 0.296 RESID 5 (L): H 7.944 7.944 8.120 -0.176 RESID 6 (R): N 118.685 118.685 118.813 -0.128 RESID 6 (R): HA 4.143 4.143 4.079 0.064 RESID 6 (R): CA 58.865 58.865 58.245 0.620 RESID 6 (R): CB 29.861 29.861 29.341 0.520 RESID 6 (R): H 8.013 8.013 7.763 0.250 RESID 7 (F): N 118.774 118.774 121.080 -2.306 RESID 7 (F): HA 4.496 4.496 4.466 0.030 RESID 7 (F): CB 39.337 39.337 39.478 -0.141 RESID 7 (F): H 7.950 7.950 7.812 0.138 RESID 8 (V): N 116.545 116.545 119.415 -2.870 RESID 8 (V): HA 3.906 3.906 3.283 0.623 RESID 8 (V): CA 65.115 65.115 66.316 -1.201 RESID 8 (V): CB 32.073 32.073 30.884 1.189 RESID 8 (V): H 8.014 8.014 8.692 -0.678 RESID 9 (A): N 121.564 121.564 122.392 -0.828 RESID 9 (A): HA 4.241 4.241 3.974 0.267 RESID 9 (A): CA 54.638 54.638 55.715 -1.077 RESID 9 (A): CB 18.647 18.647 17.896 0.751 RESID 9 (A): H 8.087 8.087 7.890 0.197 RESID 10 (G): N 104.760 104.760 105.334 -0.574 RESID 10 (G): CA 45.414 45.414 46.475 -1.061 RESID 10 (G): H 8.143 8.143 7.832 0.311 RESID 11 (Y): N 121.166 121.166 122.602 -1.436 RESID 11 (Y): HA 4.335 4.335 4.189 0.146 RESID 11 (Y): CA 60.132 60.132 60.523 -0.390 RESID 11 (Y): H 8.010 8.010 7.517 0.493 RESID 12 (D): N 119.461 119.461 120.044 -0.583 RESID 12 (D): HA 4.624 4.624 4.454 0.170 RESID 12 (D): CA 56.506 56.506 57.112 -0.606 RESID 12 (D): CB 38.239 38.239 40.769 -2.530 RESID 12 (D): H 8.416 8.416 8.573 -0.157 RESID 13 (I): N 120.538 120.538 119.728 0.810 RESID 13 (I): HA 4.002 4.002 3.817 0.185 RESID 13 (I): CA 63.328 63.328 64.537 -1.209 RESID 13 (I): CB 38.612 38.612 38.244 0.368 RESID 13 (I): H 8.155 8.155 7.275 0.880 RESID 14 (A): N 123.708 123.708 122.094 1.614 RESID 14 (A): HA 4.249 4.249 3.927 0.322 RESID 14 (A): CA 53.920 53.920 55.447 -1.527 RESID 14 (A): CB 18.985 18.985 17.914 1.071 RESID 14 (A): H 8.276 8.276 8.255 0.021 RESID 15 (S): N 112.747 112.747 112.359 0.388 RESID 15 (S): HA 4.306 4.306 3.981 0.325 RESID 15 (S): CA 59.618 59.618 60.964 -1.346 RESID 15 (S): CB 63.522 63.522 63.341 0.181 RESID 15 (S): H 8.068 8.068 8.090 -0.022 RESID 16 (H): N 119.224 119.224 120.720 -1.496 RESID 16 (H): HA 4.707 4.707 4.461 0.246 RESID 16 (H): CB 28.688 28.688 30.022 -1.334 RESID 16 (H): H 8.161 8.161 7.617 0.544 RESID 17 (K): N 120.978 120.978 118.585 2.393 RESID 17 (K): HA 4.342 4.342 4.284 0.058 RESID 17 (K): CA 56.868 56.868 57.836 -0.968 RESID 17 (K): H 8.083 8.083 8.082 0.001 RESID 18 (K): N 121.764 121.764 117.485 4.279 RESID 18 (K): HA 4.345 4.345 4.218 0.127 RESID 18 (K): CA 56.667 56.667 56.871 -0.204 RESID 18 (K): H 8.235 8.235 7.886 0.349 RESID 19 (K): N 122.420 122.420 119.007 3.413 RESID 19 (K): HA 4.415 4.415 4.143 0.272 RESID 19 (K): CA 56.747 56.747 56.942 -0.195 RESID 19 (K): CB 33.447 33.447 31.369 2.078 RESID 19 (K): H 8.397 8.397 7.980 0.417 RESID 20 (T): N 114.054 114.054 116.611 -2.557 RESID 20 (T): HA 4.417 4.417 4.437 -0.020 RESID 20 (T): CA 61.883 61.883 61.485 0.398 RESID 20 (T): CB 69.985 69.985 70.041 -0.056 RESID 20 (T): H 8.093 8.093 7.957 0.136 RESID 21 (G): N 110.822 110.822 112.621 -1.799 RESID 21 (G): CA 45.340 45.340 45.377 -0.037 RESID 21 (G): H 8.360 8.360 8.466 -0.106 RESID 22 (G): N 107.828 107.828 108.245 -0.417 RESID 22 (G): CA 44.858 44.858 45.316 -0.458 RESID 22 (G): H 8.144 8.144 8.020 0.124 RESID 23 (Y): N 119.305 119.305 121.702 -2.397 RESID 23 (Y): HA 4.518 4.518 4.322 0.196 RESID 23 (Y): H 7.871 7.871 8.151 -0.280 RESID 24 (P): HA 4.391 4.391 4.405 -0.014 RESID 24 (P): CA 64.648 64.648 64.458 0.190 RESID 24 (P): CB 31.704 31.704 32.343 -0.639 RESID 25 (W): N 113.569 113.569 116.327 -2.758 RESID 25 (W): HA 4.390 4.390 4.975 -0.585 RESID 25 (W): CB 28.629 28.629 29.337 -0.708 RESID 25 (W): H 6.927 6.927 7.385 -0.458 RESID 26 (E): N 120.107 120.107 122.647 -2.540 RESID 26 (E): HA 4.469 4.469 4.542 -0.073 RESID 26 (E): CA 55.878 55.878 55.893 -0.015 RESID 26 (E): CB 28.941 28.941 27.759 1.182 RESID 26 (E): H 7.657 7.657 7.741 -0.084 RESID 27 (R): N 120.913 120.913 118.816 2.097 RESID 27 (R): HA 4.365 4.365 4.550 -0.185 RESID 27 (R): CA 56.543 56.543 55.850 0.693 RESID 27 (R): CB 30.906 30.906 29.894 1.012 RESID 27 (R): H 8.164 8.164 7.502 0.662 RESID 28 (G): N 109.371 109.371 110.636 -1.265 RESID 28 (G): CA 45.470 45.470 45.259 0.211 RESID 28 (G): H 8.487 8.487 8.633 -0.146 RESID 29 (K): N 120.511 120.511 119.550 0.961 RESID 29 (K): HA 4.417 4.417 4.630 -0.213 RESID 29 (K): CA 56.055 56.055 55.539 0.516 RESID 29 (K): CB 33.128 33.128 33.918 -0.790 RESID 29 (K): H 8.116 8.116 8.216 -0.100 N HA C CA CB H RESID 3 (T): 1.836 -0.300 ----- 4.498 0.451 0.729 RESID 4 (I): -2.119 0.075 ----- 1.009 0.157 0.872 RESID 5 (L): 0.256 0.226 ----- -0.622 0.296 -0.176 RESID 6 (R): -0.128 0.064 ----- 0.620 0.520 0.250 RESID 7 (F): -2.306 0.030 ----- ----- -0.141 0.138 RESID 8 (V): -2.870 0.623 ----- -1.201 1.189 -0.678 RESID 9 (A): -0.828 0.267 ----- -1.077 0.751 0.197 RESID 10 (G): -0.574 ----- ----- -1.061 ----- 0.311 RESID 11 (Y): -1.436 0.146 ----- -0.390 ----- 0.493 RESID 12 (D): -0.583 0.170 ----- -0.606 -2.530 -0.157 RESID 13 (I): 0.810 0.185 ----- -1.209 0.368 0.880 RESID 14 (A): 1.614 0.322 ----- -1.527 1.071 0.021 RESID 15 (S): 0.388 0.325 ----- -1.346 0.181 -0.022 RESID 16 (H): -1.496 0.246 ----- ----- -1.334 0.544 RESID 17 (K): 2.393 0.058 ----- -0.968 ----- 0.001 RESID 18 (K): 4.279 0.127 ----- -0.204 ----- 0.349 RESID 19 (K): 3.413 0.272 ----- -0.195 2.078 0.417 RESID 20 (T): -2.557 -0.020 ----- 0.398 -0.056 0.136 RESID 21 (G): -1.799 ----- ----- -0.037 ----- -0.106 RESID 22 (G): -0.417 ----- ----- -0.458 ----- 0.124 RESID 23 (Y): -2.397 0.196 ----- ----- ----- -0.280 RESID 24 (P): ----- -0.014 ----- 0.190 -0.639 ----- RESID 25 (W): -2.758 -0.585 ----- ----- -0.708 -0.458 RESID 26 (E): -2.540 -0.073 ----- -0.015 1.182 -0.084 RESID 27 (R): 2.097 -0.185 ----- 0.693 1.012 0.662 RESID 28 (G): -1.265 ----- ----- 0.211 ----- -0.146 RESID 29 (K): 0.961 -0.213 ----- 0.516 -0.790 -0.100 DATA CS_STAT_INFO N RMS: 1.974 ppm Count: 27 Average Difference: 0.242 +/- 1.996 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 32 Average Difference: -0.083 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 24 Average Difference: 0.135 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.030 ppm Count: 20 Average Difference: -0.199 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 27 Average Difference: -0.160 +/- 0.388 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 123.187 1.320 RESID 2 (K): HA 4.398 4.398 4.238 0.160 RESID 2 (K): CA 57.978 57.978 58.611 -0.633 RESID 2 (K): CB 33.120 33.120 32.691 0.429 RESID 2 (K): H 9.055 9.055 8.425 0.630 RESID 3 (T): N 116.151 116.151 113.557 2.594 RESID 3 (T): HA 4.228 4.228 4.468 -0.240 RESID 3 (T): CA 64.622 64.622 60.732 3.890 RESID 3 (T): CB 69.037 69.037 68.606 0.431 RESID 3 (T): H 8.487 8.487 7.989 0.498 RESID 4 (I): N 121.254 121.254 123.254 -2.000 RESID 4 (I): HA 4.120 4.120 4.042 0.078 RESID 4 (I): CA 63.805 63.805 62.638 1.167 RESID 4 (I): CB 38.132 38.132 37.846 0.286 RESID 4 (I): H 8.561 8.561 7.550 1.011 RESID 5 (L): N 119.718 119.718 119.570 0.148 RESID 5 (L): HA 4.198 4.198 3.968 0.230 RESID 5 (L): CA 57.421 57.421 58.065 -0.644 RESID 5 (L): CB 41.267 41.267 40.957 0.310 RESID 5 (L): H 7.944 7.944 8.099 -0.155 RESID 6 (R): N 118.685 118.685 118.833 -0.148 RESID 6 (R): HA 4.143 4.143 4.083 0.060 RESID 6 (R): CA 58.865 58.865 58.213 0.652 RESID 6 (R): CB 29.861 29.861 29.311 0.550 RESID 6 (R): H 8.013 8.013 7.774 0.239 RESID 7 (F): N 118.774 118.774 121.152 -2.378 RESID 7 (F): HA 4.496 4.496 4.486 0.010 RESID 7 (F): CB 39.337 39.337 39.709 -0.372 RESID 7 (F): H 7.950 7.950 7.826 0.124 RESID 8 (V): N 116.545 116.545 118.936 -2.391 RESID 8 (V): HA 3.906 3.906 3.297 0.609 RESID 8 (V): CA 65.115 65.115 65.644 -0.529 RESID 8 (V): CB 32.073 32.073 30.417 1.656 RESID 8 (V): H 8.014 8.014 8.747 -0.733 RESID 9 (A): N 121.564 121.564 122.510 -0.946 RESID 9 (A): HA 4.241 4.241 4.015 0.226 RESID 9 (A): CA 54.638 54.638 55.641 -1.003 RESID 9 (A): CB 18.647 18.647 18.083 0.564 RESID 9 (A): H 8.087 8.087 7.932 0.155 RESID 10 (G): N 104.760 104.760 105.285 -0.525 RESID 10 (G): CA 45.414 45.414 46.464 -1.050 RESID 10 (G): H 8.143 8.143 7.844 0.299 RESID 11 (Y): N 121.166 121.166 122.664 -1.498 RESID 11 (Y): HA 4.335 4.335 4.149 0.186 RESID 11 (Y): CA 60.132 60.132 60.638 -0.506 RESID 11 (Y): H 8.010 8.010 7.558 0.452 RESID 12 (D): N 119.461 119.461 119.980 -0.519 RESID 12 (D): HA 4.624 4.624 4.451 0.173 RESID 12 (D): CA 56.506 56.506 57.354 -0.848 RESID 12 (D): CB 38.239 38.239 40.688 -2.450 RESID 12 (D): H 8.416 8.416 8.594 -0.178 RESID 13 (I): N 120.538 120.538 119.251 1.287 RESID 13 (I): HA 4.002 4.002 3.943 0.059 RESID 13 (I): CA 63.328 63.328 64.294 -0.966 RESID 13 (I): CB 38.612 38.612 38.450 0.162 RESID 13 (I): H 8.155 8.155 7.178 0.977 RESID 14 (A): N 123.708 123.708 122.217 1.491 RESID 14 (A): HA 4.249 4.249 3.909 0.340 RESID 14 (A): CA 53.920 53.920 55.317 -1.397 RESID 14 (A): CB 18.985 18.985 17.797 1.188 RESID 14 (A): H 8.276 8.276 8.200 0.076 RESID 15 (S): N 112.747 112.747 112.409 0.338 RESID 15 (S): HA 4.306 4.306 3.958 0.348 RESID 15 (S): CA 59.618 59.618 60.956 -1.338 RESID 15 (S): CB 63.522 63.522 63.131 0.391 RESID 15 (S): H 8.068 8.068 8.065 0.003 RESID 16 (H): N 119.224 119.224 119.290 -0.066 RESID 16 (H): HA 4.707 4.707 4.452 0.255 RESID 16 (H): CB 28.688 28.688 30.140 -1.452 RESID 16 (H): H 8.161 8.161 7.695 0.466 RESID 17 (K): N 120.978 120.978 119.269 1.709 RESID 17 (K): HA 4.342 4.342 4.065 0.277 RESID 17 (K): CA 56.868 56.868 58.518 -1.650 RESID 17 (K): H 8.083 8.083 7.949 0.134 RESID 18 (K): N 121.764 121.764 117.064 4.700 RESID 18 (K): HA 4.345 4.345 4.174 0.171 RESID 18 (K): CA 56.667 56.667 56.874 -0.207 RESID 18 (K): H 8.235 8.235 7.823 0.412 RESID 19 (K): N 122.420 122.420 118.526 3.894 RESID 19 (K): HA 4.415 4.415 4.059 0.356 RESID 19 (K): CA 56.747 56.747 57.062 -0.315 RESID 19 (K): CB 33.447 33.447 30.565 2.882 RESID 19 (K): H 8.397 8.397 7.903 0.494 RESID 20 (T): N 114.054 114.054 115.030 -0.976 RESID 20 (T): HA 4.417 4.417 4.468 -0.051 RESID 20 (T): CA 61.883 61.883 59.807 2.076 RESID 20 (T): CB 69.985 69.985 70.048 -0.063 RESID 20 (T): H 8.093 8.093 7.940 0.153 RESID 21 (G): N 110.822 110.822 109.473 1.349 RESID 21 (G): CA 45.340 45.340 44.707 0.633 RESID 21 (G): H 8.360 8.360 8.505 -0.145 RESID 22 (G): N 107.828 107.828 109.029 -1.201 RESID 22 (G): CA 44.858 44.858 44.308 0.550 RESID 22 (G): H 8.144 8.144 7.701 0.443 RESID 23 (Y): N 119.305 119.305 125.387 -6.082 RESID 23 (Y): HA 4.518 4.518 4.169 0.349 RESID 23 (Y): H 7.871 7.871 8.321 -0.450 RESID 24 (P): HA 4.391 4.391 4.416 -0.025 RESID 24 (P): CA 64.648 64.648 64.580 0.068 RESID 24 (P): CB 31.704 31.704 32.238 -0.534 RESID 25 (W): N 113.569 113.569 115.508 -1.939 RESID 25 (W): HA 4.390 4.390 4.824 -0.434 RESID 25 (W): CB 28.629 28.629 28.937 -0.308 RESID 25 (W): H 6.927 6.927 7.043 -0.116 RESID 26 (E): N 120.107 120.107 120.831 -0.724 RESID 26 (E): HA 4.469 4.469 4.509 -0.040 RESID 26 (E): CA 55.878 55.878 56.111 -0.234 RESID 26 (E): CB 28.941 28.941 28.382 0.559 RESID 26 (E): H 7.657 7.657 7.365 0.292 RESID 27 (R): N 120.913 120.913 119.619 1.294 RESID 27 (R): HA 4.365 4.365 4.506 -0.141 RESID 27 (R): CA 56.543 56.543 55.890 0.653 RESID 27 (R): CB 30.906 30.906 30.175 0.731 RESID 27 (R): H 8.164 8.164 8.162 0.002 RESID 28 (G): N 109.371 109.371 108.862 0.509 RESID 28 (G): CA 45.470 45.470 44.529 0.942 RESID 28 (G): H 8.487 8.487 8.156 0.331 RESID 29 (K): N 120.511 120.511 118.677 1.834 RESID 29 (K): HA 4.417 4.417 4.172 0.245 RESID 29 (K): CA 56.055 56.055 57.309 -1.254 RESID 29 (K): CB 33.128 33.128 32.862 0.266 RESID 29 (K): H 8.116 8.116 8.408 -0.292 N HA C CA CB H RESID 3 (T): 2.594 -0.240 ----- 3.890 0.431 0.498 RESID 4 (I): -2.000 0.078 ----- 1.167 0.286 1.011 RESID 5 (L): 0.148 0.230 ----- -0.644 0.310 -0.155 RESID 6 (R): -0.148 0.060 ----- 0.652 0.550 0.239 RESID 7 (F): -2.378 0.010 ----- ----- -0.372 0.124 RESID 8 (V): -2.391 0.609 ----- -0.529 1.656 -0.733 RESID 9 (A): -0.946 0.226 ----- -1.003 0.564 0.155 RESID 10 (G): -0.525 ----- ----- -1.050 ----- 0.299 RESID 11 (Y): -1.498 0.186 ----- -0.506 ----- 0.452 RESID 12 (D): -0.519 0.173 ----- -0.848 -2.450 -0.178 RESID 13 (I): 1.287 0.059 ----- -0.966 0.162 0.977 RESID 14 (A): 1.491 0.340 ----- -1.397 1.188 0.076 RESID 15 (S): 0.338 0.348 ----- -1.338 0.391 0.003 RESID 16 (H): -0.066 0.255 ----- ----- -1.452 0.466 RESID 17 (K): 1.709 0.277 ----- -1.650 ----- 0.134 RESID 18 (K): 4.700 0.171 ----- -0.207 ----- 0.412 RESID 19 (K): 3.894 0.356 ----- -0.315 2.882 0.494 RESID 20 (T): -0.976 -0.051 ----- 2.076 -0.063 0.153 RESID 21 (G): 1.349 ----- ----- 0.633 ----- -0.145 RESID 22 (G): -1.201 ----- ----- 0.550 ----- 0.443 RESID 23 (Y): -6.082 0.349 ----- ----- ----- -0.450 RESID 24 (P): ----- -0.025 ----- 0.068 -0.534 ----- RESID 25 (W): -1.939 -0.434 ----- ----- -0.308 -0.116 RESID 26 (E): -0.724 -0.040 ----- -0.234 0.559 0.292 RESID 27 (R): 1.294 -0.141 ----- 0.653 0.731 0.002 RESID 28 (G): 0.509 ----- ----- 0.942 ----- 0.331 RESID 29 (K): 1.834 0.245 ----- -1.254 0.266 -0.292 DATA CS_STAT_INFO N RMS: 2.130 ppm Count: 27 Average Difference: -0.040 +/- 2.170 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 32 Average Difference: -0.146 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 24 Average Difference: 0.081 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 20 Average Difference: -0.261 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 27 Average Difference: -0.190 +/- 0.393 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 121.024 3.483 RESID 2 (K): HA 4.398 4.398 4.409 -0.011 RESID 2 (K): CA 57.978 57.978 57.570 0.408 RESID 2 (K): CB 33.120 33.120 32.980 0.140 RESID 2 (K): H 9.055 9.055 8.415 0.640 RESID 3 (T): N 116.151 116.151 115.260 0.891 RESID 3 (T): HA 4.228 4.228 4.460 -0.232 RESID 3 (T): CA 64.622 64.622 60.689 3.933 RESID 3 (T): CB 69.037 69.037 68.381 0.656 RESID 3 (T): H 8.487 8.487 8.011 0.476 RESID 4 (I): N 121.254 121.254 122.933 -1.679 RESID 4 (I): HA 4.120 4.120 4.064 0.056 RESID 4 (I): CA 63.805 63.805 62.624 1.181 RESID 4 (I): CB 38.132 38.132 37.887 0.245 RESID 4 (I): H 8.561 8.561 8.283 0.278 RESID 5 (L): N 119.718 119.718 119.683 0.035 RESID 5 (L): HA 4.198 4.198 3.967 0.231 RESID 5 (L): CA 57.421 57.421 58.105 -0.683 RESID 5 (L): CB 41.267 41.267 40.940 0.327 RESID 5 (L): H 7.944 7.944 8.150 -0.206 RESID 6 (R): N 118.685 118.685 118.839 -0.154 RESID 6 (R): HA 4.143 4.143 4.087 0.056 RESID 6 (R): CA 58.865 58.865 58.219 0.645 RESID 6 (R): CB 29.861 29.861 29.324 0.537 RESID 6 (R): H 8.013 8.013 7.767 0.246 RESID 7 (F): N 118.774 118.774 121.160 -2.386 RESID 7 (F): HA 4.496 4.496 4.485 0.011 RESID 7 (F): CB 39.337 39.337 39.707 -0.370 RESID 7 (F): H 7.950 7.950 7.829 0.121 RESID 8 (V): N 116.545 116.545 118.938 -2.393 RESID 8 (V): HA 3.906 3.906 3.295 0.611 RESID 8 (V): CA 65.115 65.115 65.658 -0.543 RESID 8 (V): CB 32.073 32.073 30.418 1.655 RESID 8 (V): H 8.014 8.014 8.746 -0.732 RESID 9 (A): N 121.564 121.564 122.976 -1.412 RESID 9 (A): HA 4.241 4.241 3.995 0.246 RESID 9 (A): CA 54.638 54.638 55.481 -0.843 RESID 9 (A): CB 18.647 18.647 18.034 0.613 RESID 9 (A): H 8.087 8.087 7.971 0.116 RESID 10 (G): N 104.760 104.760 105.330 -0.570 RESID 10 (G): CA 45.414 45.414 46.475 -1.061 RESID 10 (G): H 8.143 8.143 7.834 0.309 RESID 11 (Y): N 121.166 121.166 122.685 -1.519 RESID 11 (Y): HA 4.335 4.335 4.175 0.160 RESID 11 (Y): CA 60.132 60.132 60.606 -0.474 RESID 11 (Y): H 8.010 8.010 7.535 0.475 RESID 12 (D): N 119.461 119.461 120.353 -0.892 RESID 12 (D): HA 4.624 4.624 4.443 0.181 RESID 12 (D): CA 56.506 56.506 57.493 -0.987 RESID 12 (D): CB 38.239 38.239 40.626 -2.387 RESID 12 (D): H 8.416 8.416 8.662 -0.246 RESID 13 (I): N 120.538 120.538 119.538 1.000 RESID 13 (I): HA 4.002 4.002 3.945 0.057 RESID 13 (I): CA 63.328 63.328 64.564 -1.236 RESID 13 (I): CB 38.612 38.612 38.204 0.408 RESID 13 (I): H 8.155 8.155 7.207 0.948 RESID 14 (A): N 123.708 123.708 122.323 1.385 RESID 14 (A): HA 4.249 4.249 3.926 0.323 RESID 14 (A): CA 53.920 53.920 55.365 -1.445 RESID 14 (A): CB 18.985 18.985 17.789 1.196 RESID 14 (A): H 8.276 8.276 8.244 0.032 RESID 15 (S): N 112.747 112.747 112.437 0.310 RESID 15 (S): HA 4.306 4.306 3.959 0.347 RESID 15 (S): CA 59.618 59.618 60.925 -1.307 RESID 15 (S): CB 63.522 63.522 63.155 0.367 RESID 15 (S): H 8.068 8.068 8.149 -0.081 RESID 16 (H): N 119.224 119.224 118.750 0.474 RESID 16 (H): HA 4.707 4.707 4.446 0.261 RESID 16 (H): CB 28.688 28.688 30.194 -1.506 RESID 16 (H): H 8.161 8.161 7.658 0.503 RESID 17 (K): N 120.978 120.978 119.375 1.603 RESID 17 (K): HA 4.342 4.342 4.214 0.128 RESID 17 (K): CA 56.868 56.868 59.029 -2.160 RESID 17 (K): H 8.083 8.083 8.142 -0.059 RESID 18 (K): N 121.764 121.764 117.860 3.904 RESID 18 (K): HA 4.345 4.345 4.213 0.132 RESID 18 (K): CA 56.667 56.667 57.057 -0.390 RESID 18 (K): H 8.235 8.235 7.819 0.416 RESID 19 (K): N 122.420 122.420 119.652 2.768 RESID 19 (K): HA 4.415 4.415 4.006 0.409 RESID 19 (K): CA 56.747 56.747 57.118 -0.371 RESID 19 (K): CB 33.447 33.447 30.657 2.790 RESID 19 (K): H 8.397 8.397 7.974 0.423 RESID 20 (T): N 114.054 114.054 117.274 -3.220 RESID 20 (T): HA 4.417 4.417 4.312 0.105 RESID 20 (T): CA 61.883 61.883 61.516 0.367 RESID 20 (T): CB 69.985 69.985 69.548 0.437 RESID 20 (T): H 8.093 8.093 8.257 -0.164 RESID 21 (G): N 110.822 110.822 113.621 -2.799 RESID 21 (G): CA 45.340 45.340 44.880 0.459 RESID 21 (G): H 8.360 8.360 8.406 -0.046 RESID 22 (G): N 107.828 107.828 107.823 0.005 RESID 22 (G): CA 44.858 44.858 44.225 0.633 RESID 22 (G): H 8.144 8.144 7.706 0.438 RESID 23 (Y): N 119.305 119.305 121.901 -2.596 RESID 23 (Y): HA 4.518 4.518 4.190 0.328 RESID 23 (Y): H 7.871 7.871 8.048 -0.177 RESID 24 (P): HA 4.391 4.391 4.388 0.003 RESID 24 (P): CA 64.648 64.648 64.596 0.052 RESID 24 (P): CB 31.704 31.704 32.371 -0.667 RESID 25 (W): N 113.569 113.569 116.906 -3.337 RESID 25 (W): HA 4.390 4.390 4.913 -0.523 RESID 25 (W): CB 28.629 28.629 28.812 -0.183 RESID 25 (W): H 6.927 6.927 7.184 -0.257 RESID 26 (E): N 120.107 120.107 121.102 -0.995 RESID 26 (E): HA 4.469 4.469 4.548 -0.079 RESID 26 (E): CA 55.878 55.878 56.183 -0.305 RESID 26 (E): CB 28.941 28.941 28.344 0.597 RESID 26 (E): H 7.657 7.657 7.449 0.208 RESID 27 (R): N 120.913 120.913 119.162 1.751 RESID 27 (R): HA 4.365 4.365 4.622 -0.257 RESID 27 (R): CA 56.543 56.543 55.646 0.897 RESID 27 (R): CB 30.906 30.906 30.506 0.400 RESID 27 (R): H 8.164 8.164 7.372 0.792 RESID 28 (G): N 109.371 109.371 108.073 1.298 RESID 28 (G): CA 45.470 45.470 44.628 0.842 RESID 28 (G): H 8.487 8.487 8.178 0.309 RESID 29 (K): N 120.511 120.511 119.357 1.154 RESID 29 (K): HA 4.417 4.417 3.998 0.419 RESID 29 (K): CA 56.055 56.055 56.428 -0.374 RESID 29 (K): CB 33.128 33.128 30.746 2.382 RESID 29 (K): H 8.116 8.116 7.943 0.173 N HA C CA CB H RESID 3 (T): 0.891 -0.232 ----- 3.933 0.656 0.476 RESID 4 (I): -1.679 0.056 ----- 1.181 0.245 0.278 RESID 5 (L): 0.035 0.231 ----- -0.683 0.327 -0.206 RESID 6 (R): -0.154 0.056 ----- 0.645 0.537 0.246 RESID 7 (F): -2.386 0.011 ----- ----- -0.370 0.121 RESID 8 (V): -2.393 0.611 ----- -0.543 1.655 -0.732 RESID 9 (A): -1.412 0.246 ----- -0.843 0.613 0.116 RESID 10 (G): -0.570 ----- ----- -1.061 ----- 0.309 RESID 11 (Y): -1.519 0.160 ----- -0.474 ----- 0.475 RESID 12 (D): -0.892 0.181 ----- -0.987 -2.387 -0.246 RESID 13 (I): 1.000 0.057 ----- -1.236 0.408 0.948 RESID 14 (A): 1.385 0.323 ----- -1.445 1.196 0.032 RESID 15 (S): 0.310 0.347 ----- -1.307 0.367 -0.081 RESID 16 (H): 0.474 0.261 ----- ----- -1.506 0.503 RESID 17 (K): 1.603 0.128 ----- -2.160 ----- -0.059 RESID 18 (K): 3.904 0.132 ----- -0.390 ----- 0.416 RESID 19 (K): 2.768 0.409 ----- -0.371 2.790 0.423 RESID 20 (T): -3.220 0.105 ----- 0.367 0.437 -0.164 RESID 21 (G): -2.799 ----- ----- 0.459 ----- -0.046 RESID 22 (G): 0.005 ----- ----- 0.633 ----- 0.438 RESID 23 (Y): -2.596 0.328 ----- ----- ----- -0.177 RESID 24 (P): ----- 0.003 ----- 0.052 -0.667 ----- RESID 25 (W): -3.337 -0.523 ----- ----- -0.183 -0.257 RESID 26 (E): -0.995 -0.079 ----- -0.305 0.597 0.208 RESID 27 (R): 1.751 -0.257 ----- 0.897 0.400 0.792 RESID 28 (G): 1.298 ----- ----- 0.842 ----- 0.309 RESID 29 (K): 1.154 0.419 ----- -0.374 2.382 0.173 DATA CS_STAT_INFO N RMS: 1.967 ppm Count: 27 Average Difference: 0.144 +/- 1.999 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 32 Average Difference: -0.128 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 24 Average Difference: 0.115 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 20 Average Difference: -0.382 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 27 Average Difference: -0.183 +/- 0.366 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 122.630 1.877 RESID 2 (K): HA 4.398 4.398 4.072 0.326 RESID 2 (K): CA 57.978 57.978 58.722 -0.744 RESID 2 (K): CB 33.120 33.120 32.316 0.805 RESID 2 (K): H 9.055 9.055 8.658 0.397 RESID 3 (T): N 116.151 116.151 113.669 2.482 RESID 3 (T): HA 4.228 4.228 4.566 -0.338 RESID 3 (T): CA 64.622 64.622 59.925 4.697 RESID 3 (T): CB 69.037 69.037 69.161 -0.124 RESID 3 (T): H 8.487 8.487 7.730 0.757 RESID 4 (I): N 121.254 121.254 123.413 -2.159 RESID 4 (I): HA 4.120 4.120 4.027 0.093 RESID 4 (I): CA 63.805 63.805 62.852 0.953 RESID 4 (I): CB 38.132 38.132 38.048 0.084 RESID 4 (I): H 8.561 8.561 8.088 0.473 RESID 5 (L): N 119.718 119.718 119.316 0.402 RESID 5 (L): HA 4.198 4.198 3.984 0.214 RESID 5 (L): CA 57.421 57.421 58.003 -0.582 RESID 5 (L): CB 41.267 41.267 40.998 0.269 RESID 5 (L): H 7.944 7.944 8.091 -0.147 RESID 6 (R): N 118.685 118.685 118.818 -0.133 RESID 6 (R): HA 4.143 4.143 4.086 0.057 RESID 6 (R): CA 58.865 58.865 58.250 0.615 RESID 6 (R): CB 29.861 29.861 29.342 0.519 RESID 6 (R): H 8.013 8.013 7.776 0.237 RESID 7 (F): N 118.774 118.774 121.140 -2.366 RESID 7 (F): HA 4.496 4.496 4.436 0.060 RESID 7 (F): CB 39.337 39.337 39.706 -0.369 RESID 7 (F): H 7.950 7.950 7.804 0.146 RESID 8 (V): N 116.545 116.545 118.991 -2.446 RESID 8 (V): HA 3.906 3.906 3.210 0.696 RESID 8 (V): CA 65.115 65.115 66.167 -1.052 RESID 8 (V): CB 32.073 32.073 31.291 0.782 RESID 8 (V): H 8.014 8.014 8.789 -0.775 RESID 9 (A): N 121.564 121.564 122.392 -0.828 RESID 9 (A): HA 4.241 4.241 4.006 0.235 RESID 9 (A): CA 54.638 54.638 55.699 -1.061 RESID 9 (A): CB 18.647 18.647 17.947 0.700 RESID 9 (A): H 8.087 8.087 7.911 0.176 RESID 10 (G): N 104.760 104.760 105.295 -0.535 RESID 10 (G): CA 45.414 45.414 46.469 -1.055 RESID 10 (G): H 8.143 8.143 7.858 0.285 RESID 11 (Y): N 121.166 121.166 122.580 -1.414 RESID 11 (Y): HA 4.335 4.335 4.143 0.192 RESID 11 (Y): CA 60.132 60.132 60.694 -0.562 RESID 11 (Y): H 8.010 8.010 7.570 0.440 RESID 12 (D): N 119.461 119.461 120.049 -0.588 RESID 12 (D): HA 4.624 4.624 4.448 0.176 RESID 12 (D): CA 56.506 56.506 57.643 -1.137 RESID 12 (D): CB 38.239 38.239 40.796 -2.557 RESID 12 (D): H 8.416 8.416 8.552 -0.136 RESID 13 (I): N 120.538 120.538 119.377 1.161 RESID 13 (I): HA 4.002 4.002 3.983 0.019 RESID 13 (I): CA 63.328 63.328 64.335 -1.006 RESID 13 (I): CB 38.612 38.612 38.482 0.130 RESID 13 (I): H 8.155 8.155 7.198 0.957 RESID 14 (A): N 123.708 123.708 122.175 1.533 RESID 14 (A): HA 4.249 4.249 3.900 0.349 RESID 14 (A): CA 53.920 53.920 55.322 -1.402 RESID 14 (A): CB 18.985 18.985 17.789 1.196 RESID 14 (A): H 8.276 8.276 8.266 0.010 RESID 15 (S): N 112.747 112.747 112.443 0.304 RESID 15 (S): HA 4.306 4.306 3.979 0.327 RESID 15 (S): CA 59.618 59.618 60.761 -1.143 RESID 15 (S): CB 63.522 63.522 62.987 0.535 RESID 15 (S): H 8.068 8.068 8.037 0.031 RESID 16 (H): N 119.224 119.224 120.169 -0.945 RESID 16 (H): HA 4.707 4.707 4.451 0.256 RESID 16 (H): CB 28.688 28.688 30.122 -1.434 RESID 16 (H): H 8.161 8.161 7.664 0.497 RESID 17 (K): N 120.978 120.978 118.509 2.469 RESID 17 (K): HA 4.342 4.342 3.994 0.348 RESID 17 (K): CA 56.868 56.868 58.588 -1.720 RESID 17 (K): H 8.083 8.083 7.945 0.138 RESID 18 (K): N 121.764 121.764 117.642 4.122 RESID 18 (K): HA 4.345 4.345 4.216 0.129 RESID 18 (K): CA 56.667 56.667 57.177 -0.510 RESID 18 (K): H 8.235 8.235 7.864 0.371 RESID 19 (K): N 122.420 122.420 119.302 3.118 RESID 19 (K): HA 4.415 4.415 4.037 0.378 RESID 19 (K): CA 56.747 56.747 56.971 -0.224 RESID 19 (K): CB 33.447 33.447 30.933 2.514 RESID 19 (K): H 8.397 8.397 7.968 0.429 RESID 20 (T): N 114.054 114.054 117.841 -3.787 RESID 20 (T): HA 4.417 4.417 4.220 0.197 RESID 20 (T): CA 61.883 61.883 61.636 0.247 RESID 20 (T): CB 69.985 69.985 69.965 0.020 RESID 20 (T): H 8.093 8.093 8.264 -0.171 RESID 21 (G): N 110.822 110.822 112.174 -1.352 RESID 21 (G): CA 45.340 45.340 44.775 0.565 RESID 21 (G): H 8.360 8.360 8.268 0.092 RESID 22 (G): N 107.828 107.828 110.707 -2.879 RESID 22 (G): CA 44.858 44.858 44.650 0.208 RESID 22 (G): H 8.144 8.144 8.126 0.018 RESID 23 (Y): N 119.305 119.305 124.375 -5.070 RESID 23 (Y): HA 4.518 4.518 4.178 0.340 RESID 23 (Y): H 7.871 7.871 8.174 -0.303 RESID 24 (P): HA 4.391 4.391 4.410 -0.019 RESID 24 (P): CA 64.648 64.648 64.597 0.051 RESID 24 (P): CB 31.704 31.704 32.286 -0.582 RESID 25 (W): N 113.569 113.569 116.988 -3.419 RESID 25 (W): HA 4.390 4.390 4.910 -0.520 RESID 25 (W): CB 28.629 28.629 29.096 -0.467 RESID 25 (W): H 6.927 6.927 7.302 -0.375 RESID 26 (E): N 120.107 120.107 122.326 -2.219 RESID 26 (E): HA 4.469 4.469 4.569 -0.100 RESID 26 (E): CA 55.878 55.878 56.114 -0.236 RESID 26 (E): CB 28.941 28.941 27.708 1.233 RESID 26 (E): H 7.657 7.657 7.558 0.099 RESID 27 (R): N 120.913 120.913 120.593 0.320 RESID 27 (R): HA 4.365 4.365 4.497 -0.132 RESID 27 (R): CA 56.543 56.543 55.383 1.160 RESID 27 (R): CB 30.906 30.906 30.240 0.666 RESID 27 (R): H 8.164 8.164 7.504 0.660 RESID 28 (G): N 109.371 109.371 108.848 0.523 RESID 28 (G): CA 45.470 45.470 45.128 0.342 RESID 28 (G): H 8.487 8.487 8.551 -0.064 RESID 29 (K): N 120.511 120.511 119.182 1.329 RESID 29 (K): HA 4.417 4.417 3.955 0.462 RESID 29 (K): CA 56.055 56.055 57.068 -1.013 RESID 29 (K): CB 33.128 33.128 31.444 1.684 RESID 29 (K): H 8.116 8.116 8.303 -0.187 N HA C CA CB H RESID 3 (T): 2.482 -0.338 ----- 4.697 -0.124 0.757 RESID 4 (I): -2.159 0.093 ----- 0.953 0.084 0.473 RESID 5 (L): 0.402 0.214 ----- -0.582 0.269 -0.147 RESID 6 (R): -0.133 0.057 ----- 0.615 0.519 0.237 RESID 7 (F): -2.366 0.060 ----- ----- -0.369 0.146 RESID 8 (V): -2.446 0.696 ----- -1.052 0.782 -0.775 RESID 9 (A): -0.828 0.235 ----- -1.061 0.700 0.176 RESID 10 (G): -0.535 ----- ----- -1.055 ----- 0.285 RESID 11 (Y): -1.414 0.192 ----- -0.562 ----- 0.440 RESID 12 (D): -0.588 0.176 ----- -1.137 -2.557 -0.136 RESID 13 (I): 1.161 0.019 ----- -1.006 0.130 0.957 RESID 14 (A): 1.533 0.349 ----- -1.402 1.196 0.010 RESID 15 (S): 0.304 0.327 ----- -1.143 0.535 0.031 RESID 16 (H): -0.945 0.256 ----- ----- -1.434 0.497 RESID 17 (K): 2.469 0.348 ----- -1.720 ----- 0.138 RESID 18 (K): 4.122 0.129 ----- -0.510 ----- 0.371 RESID 19 (K): 3.118 0.378 ----- -0.224 2.514 0.429 RESID 20 (T): -3.787 0.197 ----- 0.247 0.020 -0.171 RESID 21 (G): -1.352 ----- ----- 0.565 ----- 0.092 RESID 22 (G): -2.879 ----- ----- 0.208 ----- 0.018 RESID 23 (Y): -5.070 0.340 ----- ----- ----- -0.303 RESID 24 (P): ----- -0.019 ----- 0.051 -0.582 ----- RESID 25 (W): -3.419 -0.520 ----- ----- -0.467 -0.375 RESID 26 (E): -2.219 -0.100 ----- -0.236 1.233 0.099 RESID 27 (R): 0.320 -0.132 ----- 1.160 0.666 0.660 RESID 28 (G): 0.523 ----- ----- 0.342 ----- -0.064 RESID 29 (K): 1.329 0.462 ----- -1.013 1.684 -0.187 DATA CS_STAT_INFO N RMS: 2.243 ppm Count: 27 Average Difference: 0.389 +/- 2.251 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 32 Average Difference: -0.194 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 24 Average Difference: 0.192 +/- 1.299 ppm DATA CS_STAT_INFO CB RMS: 1.101 ppm Count: 20 Average Difference: -0.280 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 27 Average Difference: -0.150 +/- 0.374 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 121.095 3.412 RESID 2 (K): HA 4.398 4.398 4.374 0.024 RESID 2 (K): CA 57.978 57.978 58.012 -0.034 RESID 2 (K): CB 33.120 33.120 32.826 0.294 RESID 2 (K): H 9.055 9.055 8.510 0.545 RESID 3 (T): N 116.151 116.151 113.839 2.312 RESID 3 (T): HA 4.228 4.228 4.533 -0.305 RESID 3 (T): CA 64.622 64.622 60.494 4.128 RESID 3 (T): CB 69.037 69.037 69.031 0.007 RESID 3 (T): H 8.487 8.487 8.173 0.314 RESID 4 (I): N 121.254 121.254 122.813 -1.559 RESID 4 (I): HA 4.120 4.120 3.993 0.127 RESID 4 (I): CA 63.805 63.805 62.791 1.014 RESID 4 (I): CB 38.132 38.132 37.991 0.141 RESID 4 (I): H 8.561 8.561 7.968 0.593 RESID 5 (L): N 119.718 119.718 119.415 0.303 RESID 5 (L): HA 4.198 4.198 3.978 0.220 RESID 5 (L): CA 57.421 57.421 58.002 -0.581 RESID 5 (L): CB 41.267 41.267 40.995 0.272 RESID 5 (L): H 7.944 7.944 8.120 -0.176 RESID 6 (R): N 118.685 118.685 118.786 -0.101 RESID 6 (R): HA 4.143 4.143 4.084 0.059 RESID 6 (R): CA 58.865 58.865 58.223 0.642 RESID 6 (R): CB 29.861 29.861 29.309 0.551 RESID 6 (R): H 8.013 8.013 7.774 0.239 RESID 7 (F): N 118.774 118.774 121.179 -2.405 RESID 7 (F): HA 4.496 4.496 4.481 0.015 RESID 7 (F): CB 39.337 39.337 39.709 -0.372 RESID 7 (F): H 7.950 7.950 7.826 0.124 RESID 8 (V): N 116.545 116.545 118.926 -2.381 RESID 8 (V): HA 3.906 3.906 3.290 0.616 RESID 8 (V): CA 65.115 65.115 65.649 -0.534 RESID 8 (V): CB 32.073 32.073 30.413 1.660 RESID 8 (V): H 8.014 8.014 8.742 -0.728 RESID 9 (A): N 121.564 121.564 122.484 -0.920 RESID 9 (A): HA 4.241 4.241 4.021 0.220 RESID 9 (A): CA 54.638 54.638 55.648 -1.010 RESID 9 (A): CB 18.647 18.647 18.082 0.565 RESID 9 (A): H 8.087 8.087 7.936 0.151 RESID 10 (G): N 104.760 104.760 105.325 -0.565 RESID 10 (G): CA 45.414 45.414 46.474 -1.060 RESID 10 (G): H 8.143 8.143 7.834 0.309 RESID 11 (Y): N 121.166 121.166 122.590 -1.424 RESID 11 (Y): HA 4.335 4.335 4.176 0.159 RESID 11 (Y): CA 60.132 60.132 60.459 -0.327 RESID 11 (Y): H 8.010 8.010 7.510 0.500 RESID 12 (D): N 119.461 119.461 119.884 -0.423 RESID 12 (D): HA 4.624 4.624 4.447 0.177 RESID 12 (D): CA 56.506 56.506 57.270 -0.764 RESID 12 (D): CB 38.239 38.239 40.933 -2.694 RESID 12 (D): H 8.416 8.416 8.589 -0.173 RESID 13 (I): N 120.538 120.538 119.497 1.041 RESID 13 (I): HA 4.002 4.002 3.988 0.014 RESID 13 (I): CA 63.328 63.328 64.266 -0.938 RESID 13 (I): CB 38.612 38.612 38.436 0.176 RESID 13 (I): H 8.155 8.155 7.204 0.951 RESID 14 (A): N 123.708 123.708 122.418 1.290 RESID 14 (A): HA 4.249 4.249 3.970 0.279 RESID 14 (A): CA 53.920 53.920 55.432 -1.512 RESID 14 (A): CB 18.985 18.985 18.088 0.897 RESID 14 (A): H 8.276 8.276 8.388 -0.112 RESID 15 (S): N 112.747 112.747 113.335 -0.588 RESID 15 (S): HA 4.306 4.306 4.025 0.281 RESID 15 (S): CA 59.618 59.618 61.680 -2.062 RESID 15 (S): CB 63.522 63.522 62.650 0.872 RESID 15 (S): H 8.068 8.068 8.164 -0.096 RESID 16 (H): N 119.224 119.224 121.619 -2.395 RESID 16 (H): HA 4.707 4.707 4.369 0.338 RESID 16 (H): CB 28.688 28.688 29.956 -1.268 RESID 16 (H): H 8.161 8.161 7.557 0.604 RESID 17 (K): N 120.978 120.978 118.271 2.707 RESID 17 (K): HA 4.342 4.342 4.208 0.134 RESID 17 (K): CA 56.868 56.868 58.191 -1.323 RESID 17 (K): H 8.083 8.083 7.895 0.188 RESID 18 (K): N 121.764 121.764 118.333 3.431 RESID 18 (K): HA 4.345 4.345 4.175 0.170 RESID 18 (K): CA 56.667 56.667 57.281 -0.614 RESID 18 (K): H 8.235 8.235 7.846 0.389 RESID 19 (K): N 122.420 122.420 119.967 2.453 RESID 19 (K): HA 4.415 4.415 4.066 0.349 RESID 19 (K): CA 56.747 56.747 57.148 -0.401 RESID 19 (K): CB 33.447 33.447 31.311 2.136 RESID 19 (K): H 8.397 8.397 7.961 0.436 RESID 20 (T): N 114.054 114.054 117.811 -3.757 RESID 20 (T): HA 4.417 4.417 4.408 0.009 RESID 20 (T): CA 61.883 61.883 62.213 -0.330 RESID 20 (T): CB 69.985 69.985 69.875 0.110 RESID 20 (T): H 8.093 8.093 8.137 -0.044 RESID 21 (G): N 110.822 110.822 114.997 -4.175 RESID 21 (G): CA 45.340 45.340 45.165 0.175 RESID 21 (G): H 8.360 8.360 8.645 -0.285 RESID 22 (G): N 107.828 107.828 109.772 -1.944 RESID 22 (G): CA 44.858 44.858 44.430 0.428 RESID 22 (G): H 8.144 8.144 8.401 -0.257 RESID 23 (Y): N 119.305 119.305 120.609 -1.304 RESID 23 (Y): HA 4.518 4.518 4.219 0.299 RESID 23 (Y): H 7.871 7.871 8.033 -0.162 RESID 24 (P): HA 4.391 4.391 4.412 -0.021 RESID 24 (P): CA 64.648 64.648 64.421 0.227 RESID 24 (P): CB 31.704 31.704 32.402 -0.698 RESID 25 (W): N 113.569 113.569 115.587 -2.018 RESID 25 (W): HA 4.390 4.390 4.942 -0.552 RESID 25 (W): CB 28.629 28.629 29.432 -0.803 RESID 25 (W): H 6.927 6.927 7.288 -0.361 RESID 26 (E): N 120.107 120.107 122.545 -2.438 RESID 26 (E): HA 4.469 4.469 4.535 -0.066 RESID 26 (E): CA 55.878 55.878 55.676 0.202 RESID 26 (E): CB 28.941 28.941 27.802 1.139 RESID 26 (E): H 7.657 7.657 7.675 -0.018 RESID 27 (R): N 120.913 120.913 120.371 0.542 RESID 27 (R): HA 4.365 4.365 4.358 0.007 RESID 27 (R): CA 56.543 56.543 56.207 0.336 RESID 27 (R): CB 30.906 30.906 29.544 1.362 RESID 27 (R): H 8.164 8.164 7.390 0.774 RESID 28 (G): N 109.371 109.371 107.355 2.016 RESID 28 (G): CA 45.470 45.470 45.289 0.180 RESID 28 (G): H 8.487 8.487 8.518 -0.031 RESID 29 (K): N 120.511 120.511 119.373 1.138 RESID 29 (K): HA 4.417 4.417 4.463 -0.046 RESID 29 (K): CA 56.055 56.055 56.190 -0.135 RESID 29 (K): CB 33.128 33.128 33.385 -0.257 RESID 29 (K): H 8.116 8.116 8.346 -0.230 N HA C CA CB H RESID 3 (T): 2.312 -0.305 ----- 4.128 0.007 0.314 RESID 4 (I): -1.559 0.127 ----- 1.014 0.141 0.593 RESID 5 (L): 0.303 0.220 ----- -0.581 0.272 -0.176 RESID 6 (R): -0.101 0.059 ----- 0.642 0.551 0.239 RESID 7 (F): -2.405 0.015 ----- ----- -0.372 0.124 RESID 8 (V): -2.381 0.616 ----- -0.534 1.660 -0.728 RESID 9 (A): -0.920 0.220 ----- -1.010 0.565 0.151 RESID 10 (G): -0.565 ----- ----- -1.060 ----- 0.309 RESID 11 (Y): -1.424 0.159 ----- -0.327 ----- 0.500 RESID 12 (D): -0.423 0.177 ----- -0.764 -2.694 -0.173 RESID 13 (I): 1.041 0.014 ----- -0.938 0.176 0.951 RESID 14 (A): 1.290 0.279 ----- -1.512 0.897 -0.112 RESID 15 (S): -0.588 0.281 ----- -2.062 0.872 -0.096 RESID 16 (H): -2.395 0.338 ----- ----- -1.268 0.604 RESID 17 (K): 2.707 0.134 ----- -1.323 ----- 0.188 RESID 18 (K): 3.431 0.170 ----- -0.614 ----- 0.389 RESID 19 (K): 2.453 0.349 ----- -0.401 2.136 0.436 RESID 20 (T): -3.757 0.009 ----- -0.330 0.110 -0.044 RESID 21 (G): -4.175 ----- ----- 0.175 ----- -0.285 RESID 22 (G): -1.944 ----- ----- 0.428 ----- -0.257 RESID 23 (Y): -1.304 0.299 ----- ----- ----- -0.162 RESID 24 (P): ----- -0.021 ----- 0.227 -0.698 ----- RESID 25 (W): -2.018 -0.552 ----- ----- -0.803 -0.361 RESID 26 (E): -2.438 -0.066 ----- 0.202 1.139 -0.018 RESID 27 (R): 0.542 0.007 ----- 0.336 1.362 0.774 RESID 28 (G): 2.016 ----- ----- 0.180 ----- -0.031 RESID 29 (K): 1.138 -0.046 ----- -0.135 -0.257 -0.230 DATA CS_STAT_INFO N RMS: 2.117 ppm Count: 27 Average Difference: 0.287 +/- 2.137 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 32 Average Difference: -0.123 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 24 Average Difference: 0.179 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 20 Average Difference: -0.205 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 27 Average Difference: -0.128 +/- 0.391 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 123.255 1.252 RESID 2 (K): HA 4.398 4.398 4.362 0.036 RESID 2 (K): CA 57.978 57.978 57.686 0.292 RESID 2 (K): CB 33.120 33.120 32.858 0.262 RESID 2 (K): H 9.055 9.055 8.462 0.593 RESID 3 (T): N 116.151 116.151 115.446 0.705 RESID 3 (T): HA 4.228 4.228 4.472 -0.244 RESID 3 (T): CA 64.622 64.622 60.649 3.973 RESID 3 (T): CB 69.037 69.037 68.174 0.863 RESID 3 (T): H 8.487 8.487 8.054 0.433 RESID 4 (I): N 121.254 121.254 123.249 -1.995 RESID 4 (I): HA 4.120 4.120 4.046 0.074 RESID 4 (I): CA 63.805 63.805 62.640 1.165 RESID 4 (I): CB 38.132 38.132 37.825 0.307 RESID 4 (I): H 8.561 8.561 8.069 0.492 RESID 5 (L): N 119.718 119.718 119.616 0.102 RESID 5 (L): HA 4.198 4.198 3.966 0.232 RESID 5 (L): CA 57.421 57.421 58.072 -0.651 RESID 5 (L): CB 41.267 41.267 40.955 0.312 RESID 5 (L): H 7.944 7.944 8.141 -0.197 RESID 6 (R): N 118.685 118.685 118.805 -0.120 RESID 6 (R): HA 4.143 4.143 4.083 0.060 RESID 6 (R): CA 58.865 58.865 58.213 0.652 RESID 6 (R): CB 29.861 29.861 29.307 0.554 RESID 6 (R): H 8.013 8.013 7.764 0.249 RESID 7 (F): N 118.774 118.774 121.143 -2.369 RESID 7 (F): HA 4.496 4.496 4.439 0.057 RESID 7 (F): CB 39.337 39.337 39.712 -0.375 RESID 7 (F): H 7.950 7.950 7.803 0.147 RESID 8 (V): N 116.545 116.545 118.993 -2.448 RESID 8 (V): HA 3.906 3.906 3.209 0.697 RESID 8 (V): CA 65.115 65.115 66.159 -1.044 RESID 8 (V): CB 32.073 32.073 31.286 0.787 RESID 8 (V): H 8.014 8.014 8.788 -0.774 RESID 9 (A): N 121.564 121.564 122.410 -0.846 RESID 9 (A): HA 4.241 4.241 3.996 0.245 RESID 9 (A): CA 54.638 54.638 55.692 -1.054 RESID 9 (A): CB 18.647 18.647 17.944 0.703 RESID 9 (A): H 8.087 8.087 7.903 0.184 RESID 10 (G): N 104.760 104.760 105.285 -0.525 RESID 10 (G): CA 45.414 45.414 46.462 -1.048 RESID 10 (G): H 8.143 8.143 7.864 0.279 RESID 11 (Y): N 121.166 121.166 122.638 -1.472 RESID 11 (Y): HA 4.335 4.335 4.134 0.201 RESID 11 (Y): CA 60.132 60.132 60.647 -0.515 RESID 11 (Y): H 8.010 8.010 7.567 0.443 RESID 12 (D): N 119.461 119.461 119.324 0.137 RESID 12 (D): HA 4.624 4.624 4.475 0.149 RESID 12 (D): CA 56.506 56.506 57.243 -0.737 RESID 12 (D): CB 38.239 38.239 40.891 -2.652 RESID 12 (D): H 8.416 8.416 8.472 -0.056 RESID 13 (I): N 120.538 120.538 118.216 2.322 RESID 13 (I): HA 4.002 4.002 3.965 0.037 RESID 13 (I): CA 63.328 63.328 63.967 -0.639 RESID 13 (I): CB 38.612 38.612 38.499 0.113 RESID 13 (I): H 8.155 8.155 7.126 1.029 RESID 14 (A): N 123.708 123.708 122.236 1.472 RESID 14 (A): HA 4.249 4.249 3.951 0.298 RESID 14 (A): CA 53.920 53.920 55.400 -1.480 RESID 14 (A): CB 18.985 18.985 17.959 1.026 RESID 14 (A): H 8.276 8.276 8.277 -0.001 RESID 15 (S): N 112.747 112.747 112.321 0.426 RESID 15 (S): HA 4.306 4.306 3.946 0.360 RESID 15 (S): CA 59.618 59.618 60.882 -1.264 RESID 15 (S): CB 63.522 63.522 63.201 0.321 RESID 15 (S): H 8.068 8.068 8.124 -0.056 RESID 16 (H): N 119.224 119.224 120.831 -1.607 RESID 16 (H): HA 4.707 4.707 4.493 0.214 RESID 16 (H): CB 28.688 28.688 30.030 -1.342 RESID 16 (H): H 8.161 8.161 7.730 0.431 RESID 17 (K): N 120.978 120.978 118.581 2.397 RESID 17 (K): HA 4.342 4.342 4.151 0.191 RESID 17 (K): CA 56.868 56.868 58.097 -1.229 RESID 17 (K): H 8.083 8.083 8.017 0.066 RESID 18 (K): N 121.764 121.764 117.057 4.707 RESID 18 (K): HA 4.345 4.345 4.207 0.138 RESID 18 (K): CA 56.667 56.667 56.770 -0.103 RESID 18 (K): H 8.235 8.235 7.854 0.381 RESID 19 (K): N 122.420 122.420 119.462 2.958 RESID 19 (K): HA 4.415 4.415 4.081 0.334 RESID 19 (K): CA 56.747 56.747 57.166 -0.419 RESID 19 (K): CB 33.447 33.447 30.992 2.455 RESID 19 (K): H 8.397 8.397 7.874 0.523 RESID 20 (T): N 114.054 114.054 116.107 -2.053 RESID 20 (T): HA 4.417 4.417 4.377 0.040 RESID 20 (T): CA 61.883 61.883 61.386 0.497 RESID 20 (T): CB 69.985 69.985 69.688 0.297 RESID 20 (T): H 8.093 8.093 7.958 0.135 RESID 21 (G): N 110.822 110.822 112.116 -1.294 RESID 21 (G): CA 45.340 45.340 45.537 -0.197 RESID 21 (G): H 8.360 8.360 8.325 0.035 RESID 22 (G): N 107.828 107.828 113.532 -5.704 RESID 22 (G): CA 44.858 44.858 44.568 0.290 RESID 22 (G): H 8.144 8.144 7.925 0.219 RESID 23 (Y): N 119.305 119.305 124.436 -5.131 RESID 23 (Y): HA 4.518 4.518 4.314 0.204 RESID 23 (Y): H 7.871 7.871 8.184 -0.313 RESID 24 (P): HA 4.391 4.391 4.395 -0.004 RESID 24 (P): CA 64.648 64.648 64.676 -0.028 RESID 24 (P): CB 31.704 31.704 32.194 -0.490 RESID 25 (W): N 113.569 113.569 117.244 -3.675 RESID 25 (W): HA 4.390 4.390 4.927 -0.537 RESID 25 (W): CB 28.629 28.629 29.070 -0.441 RESID 25 (W): H 6.927 6.927 7.331 -0.404 RESID 26 (E): N 120.107 120.107 122.194 -2.087 RESID 26 (E): HA 4.469 4.469 4.572 -0.103 RESID 26 (E): CA 55.878 55.878 56.106 -0.228 RESID 26 (E): CB 28.941 28.941 28.005 0.937 RESID 26 (E): H 7.657 7.657 7.464 0.193 RESID 27 (R): N 120.913 120.913 119.503 1.410 RESID 27 (R): HA 4.365 4.365 4.457 -0.092 RESID 27 (R): CA 56.543 56.543 55.812 0.731 RESID 27 (R): CB 30.906 30.906 30.176 0.730 RESID 27 (R): H 8.164 8.164 7.434 0.730 RESID 28 (G): N 109.371 109.371 107.355 2.016 RESID 28 (G): CA 45.470 45.470 45.063 0.407 RESID 28 (G): H 8.487 8.487 8.120 0.367 RESID 29 (K): N 120.511 120.511 120.537 -0.026 RESID 29 (K): HA 4.417 4.417 4.585 -0.168 RESID 29 (K): CA 56.055 56.055 56.053 0.002 RESID 29 (K): CB 33.128 33.128 32.614 0.514 RESID 29 (K): H 8.116 8.116 8.377 -0.261 N HA C CA CB H RESID 3 (T): 0.705 -0.244 ----- 3.973 0.863 0.433 RESID 4 (I): -1.995 0.074 ----- 1.165 0.307 0.492 RESID 5 (L): 0.102 0.232 ----- -0.651 0.312 -0.197 RESID 6 (R): -0.120 0.060 ----- 0.652 0.554 0.249 RESID 7 (F): -2.369 0.057 ----- ----- -0.375 0.147 RESID 8 (V): -2.448 0.697 ----- -1.044 0.787 -0.774 RESID 9 (A): -0.846 0.245 ----- -1.054 0.703 0.184 RESID 10 (G): -0.525 ----- ----- -1.048 ----- 0.279 RESID 11 (Y): -1.472 0.201 ----- -0.515 ----- 0.443 RESID 12 (D): 0.137 0.149 ----- -0.737 -2.652 -0.056 RESID 13 (I): 2.322 0.037 ----- -0.639 0.113 1.029 RESID 14 (A): 1.472 0.298 ----- -1.480 1.026 -0.001 RESID 15 (S): 0.426 0.360 ----- -1.264 0.321 -0.056 RESID 16 (H): -1.607 0.214 ----- ----- -1.342 0.431 RESID 17 (K): 2.397 0.191 ----- -1.229 ----- 0.066 RESID 18 (K): 4.707 0.138 ----- -0.103 ----- 0.381 RESID 19 (K): 2.958 0.334 ----- -0.419 2.455 0.523 RESID 20 (T): -2.053 0.040 ----- 0.497 0.297 0.135 RESID 21 (G): -1.294 ----- ----- -0.197 ----- 0.035 RESID 22 (G): -5.704 ----- ----- 0.290 ----- 0.219 RESID 23 (Y): -5.131 0.204 ----- ----- ----- -0.313 RESID 24 (P): ----- -0.004 ----- -0.028 -0.490 ----- RESID 25 (W): -3.675 -0.537 ----- ----- -0.441 -0.404 RESID 26 (E): -2.087 -0.103 ----- -0.228 0.937 0.193 RESID 27 (R): 1.410 -0.092 ----- 0.731 0.730 0.730 RESID 28 (G): 2.016 ----- ----- 0.407 ----- 0.367 RESID 29 (K): -0.026 -0.168 ----- 0.002 0.514 -0.261 DATA CS_STAT_INFO N RMS: 2.407 ppm Count: 27 Average Difference: 0.424 +/- 2.415 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 32 Average Difference: -0.110 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.103 ppm Count: 24 Average Difference: 0.109 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.020 ppm Count: 20 Average Difference: -0.244 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 27 Average Difference: -0.180 +/- 0.378 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 122.296 2.211 RESID 2 (K): HA 4.398 4.398 4.178 0.220 RESID 2 (K): CA 57.978 57.978 58.582 -0.604 RESID 2 (K): CB 33.120 33.120 32.356 0.764 RESID 2 (K): H 9.055 9.055 8.500 0.555 RESID 3 (T): N 116.151 116.151 114.373 1.778 RESID 3 (T): HA 4.228 4.228 4.465 -0.237 RESID 3 (T): CA 64.622 64.622 60.211 4.412 RESID 3 (T): CB 69.037 69.037 67.794 1.243 RESID 3 (T): H 8.487 8.487 7.967 0.520 RESID 4 (I): N 121.254 121.254 123.378 -2.124 RESID 4 (I): HA 4.120 4.120 4.041 0.079 RESID 4 (I): CA 63.805 63.805 62.706 1.099 RESID 4 (I): CB 38.132 38.132 37.756 0.376 RESID 4 (I): H 8.561 8.561 7.532 1.029 RESID 5 (L): N 119.718 119.718 119.611 0.107 RESID 5 (L): HA 4.198 4.198 3.959 0.239 RESID 5 (L): CA 57.421 57.421 58.092 -0.671 RESID 5 (L): CB 41.267 41.267 40.935 0.332 RESID 5 (L): H 7.944 7.944 8.139 -0.195 RESID 6 (R): N 118.685 118.685 118.806 -0.121 RESID 6 (R): HA 4.143 4.143 4.078 0.065 RESID 6 (R): CA 58.865 58.865 58.227 0.638 RESID 6 (R): CB 29.861 29.861 29.321 0.540 RESID 6 (R): H 8.013 8.013 7.767 0.246 RESID 7 (F): N 118.774 118.774 121.164 -2.390 RESID 7 (F): HA 4.496 4.496 4.480 0.016 RESID 7 (F): CB 39.337 39.337 39.708 -0.371 RESID 7 (F): H 7.950 7.950 7.824 0.126 RESID 8 (V): N 116.545 116.545 118.929 -2.384 RESID 8 (V): HA 3.906 3.906 3.287 0.619 RESID 8 (V): CA 65.115 65.115 65.651 -0.536 RESID 8 (V): CB 32.073 32.073 30.407 1.666 RESID 8 (V): H 8.014 8.014 8.740 -0.726 RESID 9 (A): N 121.564 121.564 122.457 -0.893 RESID 9 (A): HA 4.241 4.241 4.000 0.241 RESID 9 (A): CA 54.638 54.638 55.624 -0.986 RESID 9 (A): CB 18.647 18.647 18.070 0.577 RESID 9 (A): H 8.087 8.087 7.924 0.163 RESID 10 (G): N 104.760 104.760 105.325 -0.565 RESID 10 (G): CA 45.414 45.414 46.464 -1.050 RESID 10 (G): H 8.143 8.143 7.822 0.321 RESID 11 (Y): N 121.166 121.166 122.611 -1.445 RESID 11 (Y): HA 4.335 4.335 4.138 0.197 RESID 11 (Y): CA 60.132 60.132 60.642 -0.510 RESID 11 (Y): H 8.010 8.010 7.555 0.455 RESID 12 (D): N 119.461 119.461 119.544 -0.083 RESID 12 (D): HA 4.624 4.624 4.437 0.187 RESID 12 (D): CA 56.506 56.506 57.111 -0.605 RESID 12 (D): CB 38.239 38.239 40.827 -2.588 RESID 12 (D): H 8.416 8.416 8.533 -0.117 RESID 13 (I): N 120.538 120.538 119.227 1.311 RESID 13 (I): HA 4.002 4.002 3.840 0.162 RESID 13 (I): CA 63.328 63.328 64.422 -1.094 RESID 13 (I): CB 38.612 38.612 38.389 0.223 RESID 13 (I): H 8.155 8.155 7.166 0.989 RESID 14 (A): N 123.708 123.708 122.217 1.491 RESID 14 (A): HA 4.249 4.249 3.950 0.299 RESID 14 (A): CA 53.920 53.920 55.389 -1.469 RESID 14 (A): CB 18.985 18.985 17.965 1.020 RESID 14 (A): H 8.276 8.276 8.319 -0.043 RESID 15 (S): N 112.747 112.747 112.515 0.232 RESID 15 (S): HA 4.306 4.306 4.000 0.306 RESID 15 (S): CA 59.618 59.618 61.282 -1.664 RESID 15 (S): CB 63.522 63.522 63.254 0.268 RESID 15 (S): H 8.068 8.068 8.109 -0.041 RESID 16 (H): N 119.224 119.224 120.781 -1.557 RESID 16 (H): HA 4.707 4.707 4.491 0.216 RESID 16 (H): CB 28.688 28.688 30.163 -1.475 RESID 16 (H): H 8.161 8.161 7.653 0.508 RESID 17 (K): N 120.978 120.978 118.306 2.672 RESID 17 (K): HA 4.342 4.342 4.189 0.153 RESID 17 (K): CA 56.868 56.868 58.175 -1.307 RESID 17 (K): H 8.083 8.083 8.027 0.056 RESID 18 (K): N 121.764 121.764 117.944 3.820 RESID 18 (K): HA 4.345 4.345 4.231 0.114 RESID 18 (K): CA 56.667 56.667 56.755 -0.088 RESID 18 (K): H 8.235 8.235 7.784 0.451 RESID 19 (K): N 122.420 122.420 120.200 2.220 RESID 19 (K): HA 4.415 4.415 4.033 0.382 RESID 19 (K): CA 56.747 56.747 57.229 -0.482 RESID 19 (K): CB 33.447 33.447 31.230 2.217 RESID 19 (K): H 8.397 8.397 7.996 0.401 RESID 20 (T): N 114.054 114.054 116.063 -2.009 RESID 20 (T): HA 4.417 4.417 4.379 0.038 RESID 20 (T): CA 61.883 61.883 61.267 0.616 RESID 20 (T): CB 69.985 69.985 69.955 0.030 RESID 20 (T): H 8.093 8.093 7.840 0.253 RESID 21 (G): N 110.822 110.822 111.739 -0.917 RESID 21 (G): CA 45.340 45.340 44.794 0.546 RESID 21 (G): H 8.360 8.360 8.322 0.038 RESID 22 (G): N 107.828 107.828 107.620 0.208 RESID 22 (G): CA 44.858 44.858 44.335 0.523 RESID 22 (G): H 8.144 8.144 7.778 0.366 RESID 23 (Y): N 119.305 119.305 122.507 -3.202 RESID 23 (Y): HA 4.518 4.518 4.187 0.331 RESID 23 (Y): H 7.871 7.871 8.056 -0.185 RESID 24 (P): HA 4.391 4.391 4.400 -0.009 RESID 24 (P): CA 64.648 64.648 64.545 0.103 RESID 24 (P): CB 31.704 31.704 32.385 -0.681 RESID 25 (W): N 113.569 113.569 116.957 -3.388 RESID 25 (W): HA 4.390 4.390 4.914 -0.524 RESID 25 (W): CB 28.629 28.629 29.108 -0.479 RESID 25 (W): H 6.927 6.927 7.305 -0.378 RESID 26 (E): N 120.107 120.107 122.240 -2.133 RESID 26 (E): HA 4.469 4.469 4.564 -0.095 RESID 26 (E): CA 55.878 55.878 56.188 -0.310 RESID 26 (E): CB 28.941 28.941 27.716 1.224 RESID 26 (E): H 7.657 7.657 7.542 0.115 RESID 27 (R): N 120.913 120.913 119.785 1.128 RESID 27 (R): HA 4.365 4.365 4.527 -0.162 RESID 27 (R): CA 56.543 56.543 55.987 0.556 RESID 27 (R): CB 30.906 30.906 30.511 0.395 RESID 27 (R): H 8.164 8.164 7.465 0.699 RESID 28 (G): N 109.371 109.371 107.533 1.838 RESID 28 (G): CA 45.470 45.470 45.244 0.226 RESID 28 (G): H 8.487 8.487 8.129 0.358 RESID 29 (K): N 120.511 120.511 121.078 -0.567 RESID 29 (K): HA 4.417 4.417 4.665 -0.248 RESID 29 (K): CA 56.055 56.055 56.320 -0.265 RESID 29 (K): CB 33.128 33.128 33.994 -0.866 RESID 29 (K): H 8.116 8.116 8.368 -0.252 N HA C CA CB H RESID 3 (T): 1.778 -0.237 ----- 4.412 1.243 0.520 RESID 4 (I): -2.124 0.079 ----- 1.099 0.376 1.029 RESID 5 (L): 0.107 0.239 ----- -0.671 0.332 -0.195 RESID 6 (R): -0.121 0.065 ----- 0.638 0.540 0.246 RESID 7 (F): -2.390 0.016 ----- ----- -0.371 0.126 RESID 8 (V): -2.384 0.619 ----- -0.536 1.666 -0.726 RESID 9 (A): -0.893 0.241 ----- -0.986 0.577 0.163 RESID 10 (G): -0.565 ----- ----- -1.050 ----- 0.321 RESID 11 (Y): -1.445 0.197 ----- -0.510 ----- 0.455 RESID 12 (D): -0.083 0.187 ----- -0.605 -2.588 -0.117 RESID 13 (I): 1.311 0.162 ----- -1.094 0.223 0.989 RESID 14 (A): 1.491 0.299 ----- -1.469 1.020 -0.043 RESID 15 (S): 0.232 0.306 ----- -1.664 0.268 -0.041 RESID 16 (H): -1.557 0.216 ----- ----- -1.475 0.508 RESID 17 (K): 2.672 0.153 ----- -1.307 ----- 0.056 RESID 18 (K): 3.820 0.114 ----- -0.088 ----- 0.451 RESID 19 (K): 2.220 0.382 ----- -0.482 2.217 0.401 RESID 20 (T): -2.009 0.038 ----- 0.616 0.030 0.253 RESID 21 (G): -0.917 ----- ----- 0.546 ----- 0.038 RESID 22 (G): 0.208 ----- ----- 0.523 ----- 0.366 RESID 23 (Y): -3.202 0.331 ----- ----- ----- -0.185 RESID 24 (P): ----- -0.009 ----- 0.103 -0.681 ----- RESID 25 (W): -3.388 -0.524 ----- ----- -0.479 -0.378 RESID 26 (E): -2.133 -0.095 ----- -0.310 1.224 0.115 RESID 27 (R): 1.128 -0.162 ----- 0.556 0.395 0.699 RESID 28 (G): 1.838 ----- ----- 0.226 ----- 0.358 RESID 29 (K): -0.567 -0.248 ----- -0.265 -0.866 -0.252 DATA CS_STAT_INFO N RMS: 1.890 ppm Count: 27 Average Difference: 0.176 +/- 1.918 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 32 Average Difference: -0.122 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 24 Average Difference: 0.122 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 20 Average Difference: -0.221 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 27 Average Difference: -0.212 +/- 0.397 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 121.641 2.866 RESID 2 (K): HA 4.398 4.398 4.515 -0.117 RESID 2 (K): CA 57.978 57.978 57.355 0.623 RESID 2 (K): CB 33.120 33.120 32.938 0.182 RESID 2 (K): H 9.055 9.055 8.178 0.877 RESID 3 (T): N 116.151 116.151 116.005 0.146 RESID 3 (T): HA 4.228 4.228 4.518 -0.290 RESID 3 (T): CA 64.622 64.622 61.178 3.443 RESID 3 (T): CB 69.037 69.037 69.053 -0.016 RESID 3 (T): H 8.487 8.487 8.011 0.476 RESID 4 (I): N 121.254 121.254 123.674 -2.420 RESID 4 (I): HA 4.120 4.120 3.982 0.138 RESID 4 (I): CA 63.805 63.805 62.964 0.841 RESID 4 (I): CB 38.132 38.132 37.839 0.293 RESID 4 (I): H 8.561 8.561 8.138 0.423 RESID 5 (L): N 119.718 119.718 119.690 0.028 RESID 5 (L): HA 4.198 4.198 3.968 0.230 RESID 5 (L): CA 57.421 57.421 58.090 -0.669 RESID 5 (L): CB 41.267 41.267 40.947 0.320 RESID 5 (L): H 7.944 7.944 8.135 -0.191 RESID 6 (R): N 118.685 118.685 118.854 -0.169 RESID 6 (R): HA 4.143 4.143 4.089 0.054 RESID 6 (R): CA 58.865 58.865 58.229 0.636 RESID 6 (R): CB 29.861 29.861 29.332 0.529 RESID 6 (R): H 8.013 8.013 7.780 0.233 RESID 7 (F): N 118.774 118.774 121.077 -2.303 RESID 7 (F): HA 4.496 4.496 4.474 0.022 RESID 7 (F): CB 39.337 39.337 39.477 -0.140 RESID 7 (F): H 7.950 7.950 7.818 0.132 RESID 8 (V): N 116.545 116.545 119.410 -2.865 RESID 8 (V): HA 3.906 3.906 3.289 0.617 RESID 8 (V): CA 65.115 65.115 66.312 -1.197 RESID 8 (V): CB 32.073 32.073 30.890 1.183 RESID 8 (V): H 8.014 8.014 8.694 -0.680 RESID 9 (A): N 121.564 121.564 122.413 -0.849 RESID 9 (A): HA 4.241 4.241 4.004 0.237 RESID 9 (A): CA 54.638 54.638 55.728 -1.090 RESID 9 (A): CB 18.647 18.647 17.923 0.724 RESID 9 (A): H 8.087 8.087 7.901 0.186 RESID 10 (G): N 104.760 104.760 105.335 -0.575 RESID 10 (G): CA 45.414 45.414 46.481 -1.067 RESID 10 (G): H 8.143 8.143 7.843 0.300 RESID 11 (Y): N 121.166 121.166 122.656 -1.490 RESID 11 (Y): HA 4.335 4.335 4.146 0.189 RESID 11 (Y): CA 60.132 60.132 60.663 -0.531 RESID 11 (Y): H 8.010 8.010 7.569 0.441 RESID 12 (D): N 119.461 119.461 119.947 -0.486 RESID 12 (D): HA 4.624 4.624 4.466 0.158 RESID 12 (D): CA 56.506 56.506 57.452 -0.946 RESID 12 (D): CB 38.239 38.239 40.791 -2.552 RESID 12 (D): H 8.416 8.416 8.650 -0.234 RESID 13 (I): N 120.538 120.538 119.322 1.216 RESID 13 (I): HA 4.002 4.002 3.940 0.062 RESID 13 (I): CA 63.328 63.328 64.612 -1.284 RESID 13 (I): CB 38.612 38.612 38.235 0.377 RESID 13 (I): H 8.155 8.155 7.201 0.954 RESID 14 (A): N 123.708 123.708 122.255 1.453 RESID 14 (A): HA 4.249 4.249 3.950 0.299 RESID 14 (A): CA 53.920 53.920 55.375 -1.455 RESID 14 (A): CB 18.985 18.985 17.976 1.009 RESID 14 (A): H 8.276 8.276 8.326 -0.050 RESID 15 (S): N 112.747 112.747 112.541 0.206 RESID 15 (S): HA 4.306 4.306 3.934 0.372 RESID 15 (S): CA 59.618 59.618 60.989 -1.371 RESID 15 (S): CB 63.522 63.522 63.192 0.330 RESID 15 (S): H 8.068 8.068 8.153 -0.085 RESID 16 (H): N 119.224 119.224 121.465 -2.241 RESID 16 (H): HA 4.707 4.707 4.399 0.308 RESID 16 (H): CB 28.688 28.688 30.033 -1.345 RESID 16 (H): H 8.161 8.161 7.682 0.479 RESID 17 (K): N 120.978 120.978 119.189 1.789 RESID 17 (K): HA 4.342 4.342 4.135 0.207 RESID 17 (K): CA 56.868 56.868 58.782 -1.914 RESID 17 (K): H 8.083 8.083 7.978 0.105 RESID 18 (K): N 121.764 121.764 118.239 3.525 RESID 18 (K): HA 4.345 4.345 4.166 0.179 RESID 18 (K): CA 56.667 56.667 57.562 -0.895 RESID 18 (K): H 8.235 8.235 7.916 0.319 RESID 19 (K): N 122.420 122.420 119.441 2.979 RESID 19 (K): HA 4.415 4.415 3.977 0.438 RESID 19 (K): CA 56.747 56.747 57.249 -0.502 RESID 19 (K): CB 33.447 33.447 30.991 2.456 RESID 19 (K): H 8.397 8.397 7.992 0.405 RESID 20 (T): N 114.054 114.054 116.084 -2.030 RESID 20 (T): HA 4.417 4.417 4.339 0.078 RESID 20 (T): CA 61.883 61.883 61.389 0.494 RESID 20 (T): CB 69.985 69.985 69.720 0.265 RESID 20 (T): H 8.093 8.093 8.048 0.045 RESID 21 (G): N 110.822 110.822 112.047 -1.225 RESID 21 (G): CA 45.340 45.340 45.790 -0.450 RESID 21 (G): H 8.360 8.360 8.359 0.001 RESID 22 (G): N 107.828 107.828 111.426 -3.598 RESID 22 (G): CA 44.858 44.858 45.776 -0.918 RESID 22 (G): H 8.144 8.144 7.968 0.176 RESID 23 (Y): N 119.305 119.305 123.647 -4.342 RESID 23 (Y): HA 4.518 4.518 4.090 0.428 RESID 23 (Y): H 7.871 7.871 8.023 -0.152 RESID 24 (P): HA 4.391 4.391 4.384 0.007 RESID 24 (P): CA 64.648 64.648 64.580 0.068 RESID 24 (P): CB 31.704 31.704 32.259 -0.555 RESID 25 (W): N 113.569 113.569 117.150 -3.581 RESID 25 (W): HA 4.390 4.390 4.902 -0.512 RESID 25 (W): CB 28.629 28.629 29.100 -0.471 RESID 25 (W): H 6.927 6.927 7.289 -0.362 RESID 26 (E): N 120.107 120.107 122.568 -2.461 RESID 26 (E): HA 4.469 4.469 4.529 -0.060 RESID 26 (E): CA 55.878 55.878 56.036 -0.158 RESID 26 (E): CB 28.941 28.941 27.647 1.294 RESID 26 (E): H 7.657 7.657 7.606 0.051 RESID 27 (R): N 120.913 120.913 120.615 0.298 RESID 27 (R): HA 4.365 4.365 4.491 -0.126 RESID 27 (R): CA 56.543 56.543 55.324 1.219 RESID 27 (R): CB 30.906 30.906 30.276 0.630 RESID 27 (R): H 8.164 8.164 7.524 0.640 RESID 28 (G): N 109.371 109.371 109.218 0.153 RESID 28 (G): CA 45.470 45.470 45.389 0.081 RESID 28 (G): H 8.487 8.487 8.390 0.097 RESID 29 (K): N 120.511 120.511 122.900 -2.389 RESID 29 (K): HA 4.417 4.417 4.334 0.083 RESID 29 (K): CA 56.055 56.055 55.814 0.241 RESID 29 (K): CB 33.128 33.128 30.597 2.531 RESID 29 (K): H 8.116 8.116 8.468 -0.352 N HA C CA CB H RESID 3 (T): 0.146 -0.290 ----- 3.443 -0.016 0.476 RESID 4 (I): -2.420 0.138 ----- 0.841 0.293 0.423 RESID 5 (L): 0.028 0.230 ----- -0.669 0.320 -0.191 RESID 6 (R): -0.169 0.054 ----- 0.636 0.529 0.233 RESID 7 (F): -2.303 0.022 ----- ----- -0.140 0.132 RESID 8 (V): -2.865 0.617 ----- -1.197 1.183 -0.680 RESID 9 (A): -0.849 0.237 ----- -1.090 0.724 0.186 RESID 10 (G): -0.575 ----- ----- -1.067 ----- 0.300 RESID 11 (Y): -1.490 0.189 ----- -0.531 ----- 0.441 RESID 12 (D): -0.486 0.158 ----- -0.946 -2.552 -0.234 RESID 13 (I): 1.216 0.062 ----- -1.284 0.377 0.954 RESID 14 (A): 1.453 0.299 ----- -1.455 1.009 -0.050 RESID 15 (S): 0.206 0.372 ----- -1.371 0.330 -0.085 RESID 16 (H): -2.241 0.308 ----- ----- -1.345 0.479 RESID 17 (K): 1.789 0.207 ----- -1.914 ----- 0.105 RESID 18 (K): 3.525 0.179 ----- -0.895 ----- 0.319 RESID 19 (K): 2.979 0.438 ----- -0.502 2.456 0.405 RESID 20 (T): -2.030 0.078 ----- 0.494 0.265 0.045 RESID 21 (G): -1.225 ----- ----- -0.450 ----- 0.001 RESID 22 (G): -3.598 ----- ----- -0.918 ----- 0.176 RESID 23 (Y): -4.342 0.428 ----- ----- ----- -0.152 RESID 24 (P): ----- 0.007 ----- 0.068 -0.555 ----- RESID 25 (W): -3.581 -0.512 ----- ----- -0.471 -0.362 RESID 26 (E): -2.461 -0.060 ----- -0.158 1.294 0.051 RESID 27 (R): 0.298 -0.126 ----- 1.219 0.630 0.640 RESID 28 (G): 0.153 ----- ----- 0.081 ----- 0.097 RESID 29 (K): -2.389 0.083 ----- 0.241 2.531 -0.352 DATA CS_STAT_INFO N RMS: 2.164 ppm Count: 27 Average Difference: 0.680 +/- 2.093 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 32 Average Difference: -0.123 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 24 Average Difference: 0.283 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 1.165 ppm Count: 20 Average Difference: -0.352 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 27 Average Difference: -0.157 +/- 0.373 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 122.372 2.135 RESID 2 (K): HA 4.398 4.398 4.219 0.179 RESID 2 (K): CA 57.978 57.978 57.983 -0.005 RESID 2 (K): CB 33.120 33.120 32.382 0.738 RESID 2 (K): H 9.055 9.055 8.528 0.527 RESID 3 (T): N 116.151 116.151 115.652 0.499 RESID 3 (T): HA 4.228 4.228 4.499 -0.271 RESID 3 (T): CA 64.622 64.622 60.616 4.006 RESID 3 (T): CB 69.037 69.037 68.505 0.532 RESID 3 (T): H 8.487 8.487 7.929 0.558 RESID 4 (I): N 121.254 121.254 123.326 -2.072 RESID 4 (I): HA 4.120 4.120 4.012 0.108 RESID 4 (I): CA 63.805 63.805 63.004 0.801 RESID 4 (I): CB 38.132 38.132 37.946 0.186 RESID 4 (I): H 8.561 8.561 7.976 0.585 RESID 5 (L): N 119.718 119.718 119.540 0.178 RESID 5 (L): HA 4.198 4.198 3.967 0.231 RESID 5 (L): CA 57.421 57.421 58.047 -0.626 RESID 5 (L): CB 41.267 41.267 40.956 0.311 RESID 5 (L): H 7.944 7.944 8.164 -0.220 RESID 6 (R): N 118.685 118.685 118.810 -0.125 RESID 6 (R): HA 4.143 4.143 4.080 0.063 RESID 6 (R): CA 58.865 58.865 58.246 0.619 RESID 6 (R): CB 29.861 29.861 29.335 0.526 RESID 6 (R): H 8.013 8.013 7.773 0.240 RESID 7 (F): N 118.774 118.774 121.143 -2.369 RESID 7 (F): HA 4.496 4.496 4.436 0.060 RESID 7 (F): CB 39.337 39.337 39.710 -0.373 RESID 7 (F): H 7.950 7.950 7.803 0.147 RESID 8 (V): N 116.545 116.545 119.006 -2.461 RESID 8 (V): HA 3.906 3.906 3.204 0.702 RESID 8 (V): CA 65.115 65.115 66.184 -1.069 RESID 8 (V): CB 32.073 32.073 31.276 0.797 RESID 8 (V): H 8.014 8.014 8.781 -0.767 RESID 9 (A): N 121.564 121.564 122.334 -0.770 RESID 9 (A): HA 4.241 4.241 3.987 0.254 RESID 9 (A): CA 54.638 54.638 55.684 -1.046 RESID 9 (A): CB 18.647 18.647 17.923 0.724 RESID 9 (A): H 8.087 8.087 7.910 0.177 RESID 10 (G): N 104.760 104.760 105.330 -0.570 RESID 10 (G): CA 45.414 45.414 46.472 -1.058 RESID 10 (G): H 8.143 8.143 7.829 0.314 RESID 11 (Y): N 121.166 121.166 122.678 -1.512 RESID 11 (Y): HA 4.335 4.335 4.155 0.180 RESID 11 (Y): CA 60.132 60.132 60.697 -0.565 RESID 11 (Y): H 8.010 8.010 7.558 0.452 RESID 12 (D): N 119.461 119.461 119.641 -0.180 RESID 12 (D): HA 4.624 4.624 4.485 0.139 RESID 12 (D): CA 56.506 56.506 57.264 -0.758 RESID 12 (D): CB 38.239 38.239 40.723 -2.484 RESID 12 (D): H 8.416 8.416 8.598 -0.182 RESID 13 (I): N 120.538 120.538 119.259 1.279 RESID 13 (I): HA 4.002 4.002 3.818 0.184 RESID 13 (I): CA 63.328 63.328 64.458 -1.130 RESID 13 (I): CB 38.612 38.612 38.322 0.290 RESID 13 (I): H 8.155 8.155 7.184 0.971 RESID 14 (A): N 123.708 123.708 122.226 1.482 RESID 14 (A): HA 4.249 4.249 3.932 0.317 RESID 14 (A): CA 53.920 53.920 55.316 -1.396 RESID 14 (A): CB 18.985 18.985 17.824 1.161 RESID 14 (A): H 8.276 8.276 8.348 -0.072 RESID 15 (S): N 112.747 112.747 112.260 0.487 RESID 15 (S): HA 4.306 4.306 4.007 0.299 RESID 15 (S): CA 59.618 59.618 61.256 -1.638 RESID 15 (S): CB 63.522 63.522 63.105 0.417 RESID 15 (S): H 8.068 8.068 8.035 0.033 RESID 16 (H): N 119.224 119.224 119.977 -0.753 RESID 16 (H): HA 4.707 4.707 4.410 0.297 RESID 16 (H): CB 28.688 28.688 30.279 -1.591 RESID 16 (H): H 8.161 8.161 7.693 0.468 RESID 17 (K): N 120.978 120.978 119.094 1.884 RESID 17 (K): HA 4.342 4.342 4.187 0.155 RESID 17 (K): CA 56.868 56.868 58.349 -1.481 RESID 17 (K): H 8.083 8.083 7.943 0.140 RESID 18 (K): N 121.764 121.764 118.143 3.621 RESID 18 (K): HA 4.345 4.345 4.220 0.125 RESID 18 (K): CA 56.667 56.667 56.323 0.344 RESID 18 (K): H 8.235 8.235 7.819 0.416 RESID 19 (K): N 122.420 122.420 119.442 2.978 RESID 19 (K): HA 4.415 4.415 3.971 0.444 RESID 19 (K): CA 56.747 56.747 56.995 -0.248 RESID 19 (K): CB 33.447 33.447 30.772 2.675 RESID 19 (K): H 8.397 8.397 8.031 0.366 RESID 20 (T): N 114.054 114.054 117.142 -3.088 RESID 20 (T): HA 4.417 4.417 4.413 0.004 RESID 20 (T): CA 61.883 61.883 60.904 0.979 RESID 20 (T): CB 69.985 69.985 70.081 -0.096 RESID 20 (T): H 8.093 8.093 7.838 0.255 RESID 21 (G): N 110.822 110.822 109.694 1.128 RESID 21 (G): CA 45.340 45.340 45.449 -0.109 RESID 21 (G): H 8.360 8.360 8.405 -0.045 RESID 22 (G): N 107.828 107.828 108.440 -0.612 RESID 22 (G): CA 44.858 44.858 44.134 0.724 RESID 22 (G): H 8.144 8.144 7.700 0.444 RESID 23 (Y): N 119.305 119.305 124.146 -4.841 RESID 23 (Y): HA 4.518 4.518 4.075 0.443 RESID 23 (Y): H 7.871 7.871 8.090 -0.219 RESID 24 (P): HA 4.391 4.391 4.366 0.025 RESID 24 (P): CA 64.648 64.648 64.872 -0.224 RESID 24 (P): CB 31.704 31.704 32.175 -0.471 RESID 25 (W): N 113.569 113.569 116.905 -3.336 RESID 25 (W): HA 4.390 4.390 4.926 -0.536 RESID 25 (W): CB 28.629 28.629 29.250 -0.621 RESID 25 (W): H 6.927 6.927 7.305 -0.378 RESID 26 (E): N 120.107 120.107 122.418 -2.311 RESID 26 (E): HA 4.469 4.469 4.566 -0.097 RESID 26 (E): CA 55.878 55.878 55.598 0.280 RESID 26 (E): CB 28.941 28.941 27.929 1.012 RESID 26 (E): H 7.657 7.657 7.577 0.081 RESID 27 (R): N 120.913 120.913 120.548 0.365 RESID 27 (R): HA 4.365 4.365 4.445 -0.080 RESID 27 (R): CA 56.543 56.543 55.607 0.936 RESID 27 (R): CB 30.906 30.906 30.267 0.639 RESID 27 (R): H 8.164 8.164 7.549 0.615 RESID 28 (G): N 109.371 109.371 110.147 -0.776 RESID 28 (G): CA 45.470 45.470 45.113 0.357 RESID 28 (G): H 8.487 8.487 8.758 -0.271 RESID 29 (K): N 120.511 120.511 121.306 -0.795 RESID 29 (K): HA 4.417 4.417 4.488 -0.071 RESID 29 (K): CA 56.055 56.055 56.321 -0.266 RESID 29 (K): CB 33.128 33.128 33.983 -0.855 RESID 29 (K): H 8.116 8.116 8.042 0.074 N HA C CA CB H RESID 3 (T): 0.499 -0.271 ----- 4.006 0.532 0.558 RESID 4 (I): -2.072 0.108 ----- 0.801 0.186 0.585 RESID 5 (L): 0.178 0.231 ----- -0.626 0.311 -0.220 RESID 6 (R): -0.125 0.063 ----- 0.619 0.526 0.240 RESID 7 (F): -2.369 0.060 ----- ----- -0.373 0.147 RESID 8 (V): -2.461 0.702 ----- -1.069 0.797 -0.767 RESID 9 (A): -0.770 0.254 ----- -1.046 0.724 0.177 RESID 10 (G): -0.570 ----- ----- -1.058 ----- 0.314 RESID 11 (Y): -1.512 0.180 ----- -0.565 ----- 0.452 RESID 12 (D): -0.180 0.139 ----- -0.758 -2.484 -0.182 RESID 13 (I): 1.279 0.184 ----- -1.130 0.290 0.971 RESID 14 (A): 1.482 0.317 ----- -1.396 1.161 -0.072 RESID 15 (S): 0.487 0.299 ----- -1.638 0.417 0.033 RESID 16 (H): -0.753 0.297 ----- ----- -1.591 0.468 RESID 17 (K): 1.884 0.155 ----- -1.481 ----- 0.140 RESID 18 (K): 3.621 0.125 ----- 0.344 ----- 0.416 RESID 19 (K): 2.978 0.444 ----- -0.248 2.675 0.366 RESID 20 (T): -3.088 0.004 ----- 0.979 -0.096 0.255 RESID 21 (G): 1.128 ----- ----- -0.109 ----- -0.045 RESID 22 (G): -0.612 ----- ----- 0.724 ----- 0.444 RESID 23 (Y): -4.841 0.443 ----- ----- ----- -0.219 RESID 24 (P): ----- 0.025 ----- -0.224 -0.471 ----- RESID 25 (W): -3.336 -0.536 ----- ----- -0.621 -0.378 RESID 26 (E): -2.311 -0.097 ----- 0.280 1.012 0.081 RESID 27 (R): 0.365 -0.080 ----- 0.936 0.639 0.615 RESID 28 (G): -0.776 ----- ----- 0.357 ----- -0.271 RESID 29 (K): -0.795 -0.071 ----- -0.266 -0.855 0.074 DATA CS_STAT_INFO N RMS: 1.988 ppm Count: 27 Average Difference: 0.390 +/- 1.986 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 32 Average Difference: -0.171 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 24 Average Difference: 0.107 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 20 Average Difference: -0.176 +/- 1.080 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 27 Average Difference: -0.174 +/- 0.372 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 121.837 2.670 RESID 2 (K): HA 4.398 4.398 4.447 -0.049 RESID 2 (K): CA 57.978 57.978 57.332 0.646 RESID 2 (K): CB 33.120 33.120 32.987 0.133 RESID 2 (K): H 9.055 9.055 8.312 0.743 RESID 3 (T): N 116.151 116.151 114.885 1.266 RESID 3 (T): HA 4.228 4.228 4.453 -0.225 RESID 3 (T): CA 64.622 64.622 60.555 4.067 RESID 3 (T): CB 69.037 69.037 68.385 0.652 RESID 3 (T): H 8.487 8.487 8.023 0.464 RESID 4 (I): N 121.254 121.254 122.969 -1.715 RESID 4 (I): HA 4.120 4.120 4.050 0.070 RESID 4 (I): CA 63.805 63.805 62.445 1.360 RESID 4 (I): CB 38.132 38.132 37.907 0.225 RESID 4 (I): H 8.561 8.561 8.286 0.275 RESID 5 (L): N 119.718 119.718 119.676 0.042 RESID 5 (L): HA 4.198 4.198 3.960 0.238 RESID 5 (L): CA 57.421 57.421 58.084 -0.663 RESID 5 (L): CB 41.267 41.267 40.941 0.326 RESID 5 (L): H 7.944 7.944 8.146 -0.202 RESID 6 (R): N 118.685 118.685 118.825 -0.140 RESID 6 (R): HA 4.143 4.143 4.080 0.063 RESID 6 (R): CA 58.865 58.865 58.210 0.655 RESID 6 (R): CB 29.861 29.861 29.313 0.548 RESID 6 (R): H 8.013 8.013 7.765 0.248 RESID 7 (F): N 118.774 118.774 121.072 -2.298 RESID 7 (F): HA 4.496 4.496 4.470 0.026 RESID 7 (F): CB 39.337 39.337 39.476 -0.139 RESID 7 (F): H 7.950 7.950 7.811 0.139 RESID 8 (V): N 116.545 116.545 119.414 -2.869 RESID 8 (V): HA 3.906 3.906 3.281 0.625 RESID 8 (V): CA 65.115 65.115 66.312 -1.197 RESID 8 (V): CB 32.073 32.073 30.879 1.194 RESID 8 (V): H 8.014 8.014 8.690 -0.676 RESID 9 (A): N 121.564 121.564 122.377 -0.813 RESID 9 (A): HA 4.241 4.241 3.977 0.264 RESID 9 (A): CA 54.638 54.638 55.697 -1.060 RESID 9 (A): CB 18.647 18.647 17.910 0.737 RESID 9 (A): H 8.087 8.087 7.887 0.200 RESID 10 (G): N 104.760 104.760 105.305 -0.545 RESID 10 (G): CA 45.414 45.414 46.462 -1.048 RESID 10 (G): H 8.143 8.143 7.820 0.323 RESID 11 (Y): N 121.166 121.166 122.682 -1.516 RESID 11 (Y): HA 4.335 4.335 4.156 0.179 RESID 11 (Y): CA 60.132 60.132 60.634 -0.502 RESID 11 (Y): H 8.010 8.010 7.549 0.461 RESID 12 (D): N 119.461 119.461 119.344 0.117 RESID 12 (D): HA 4.624 4.624 4.460 0.164 RESID 12 (D): CA 56.506 56.506 57.097 -0.591 RESID 12 (D): CB 38.239 38.239 40.668 -2.429 RESID 12 (D): H 8.416 8.416 8.576 -0.160 RESID 13 (I): N 120.538 120.538 119.088 1.450 RESID 13 (I): HA 4.002 4.002 3.847 0.155 RESID 13 (I): CA 63.328 63.328 64.342 -1.014 RESID 13 (I): CB 38.612 38.612 38.387 0.225 RESID 13 (I): H 8.155 8.155 7.170 0.985 RESID 14 (A): N 123.708 123.708 122.273 1.435 RESID 14 (A): HA 4.249 4.249 3.925 0.324 RESID 14 (A): CA 53.920 53.920 55.346 -1.425 RESID 14 (A): CB 18.985 18.985 17.795 1.190 RESID 14 (A): H 8.276 8.276 8.211 0.065 RESID 15 (S): N 112.747 112.747 112.440 0.307 RESID 15 (S): HA 4.306 4.306 3.975 0.331 RESID 15 (S): CA 59.618 59.618 60.797 -1.179 RESID 15 (S): CB 63.522 63.522 63.244 0.278 RESID 15 (S): H 8.068 8.068 8.066 0.002 RESID 16 (H): N 119.224 119.224 118.672 0.552 RESID 16 (H): HA 4.707 4.707 4.445 0.262 RESID 16 (H): CB 28.688 28.688 30.252 -1.564 RESID 16 (H): H 8.161 8.161 7.798 0.363 RESID 17 (K): N 120.978 120.978 119.499 1.479 RESID 17 (K): HA 4.342 4.342 4.243 0.099 RESID 17 (K): CA 56.868 56.868 58.657 -1.789 RESID 17 (K): H 8.083 8.083 8.123 -0.040 RESID 18 (K): N 121.764 121.764 118.166 3.598 RESID 18 (K): HA 4.345 4.345 4.202 0.143 RESID 18 (K): CA 56.667 56.667 57.010 -0.342 RESID 18 (K): H 8.235 8.235 7.856 0.379 RESID 19 (K): N 122.420 122.420 119.942 2.478 RESID 19 (K): HA 4.415 4.415 4.009 0.406 RESID 19 (K): CA 56.747 56.747 57.115 -0.368 RESID 19 (K): CB 33.447 33.447 30.653 2.794 RESID 19 (K): H 8.397 8.397 7.897 0.500 RESID 20 (T): N 114.054 114.054 117.259 -3.205 RESID 20 (T): HA 4.417 4.417 4.293 0.124 RESID 20 (T): CA 61.883 61.883 61.777 0.106 RESID 20 (T): CB 69.985 69.985 69.576 0.409 RESID 20 (T): H 8.093 8.093 7.929 0.164 RESID 21 (G): N 110.822 110.822 111.950 -1.128 RESID 21 (G): CA 45.340 45.340 45.232 0.108 RESID 21 (G): H 8.360 8.360 8.461 -0.101 RESID 22 (G): N 107.828 107.828 108.341 -0.513 RESID 22 (G): CA 44.858 44.858 44.802 0.056 RESID 22 (G): H 8.144 8.144 7.788 0.356 RESID 23 (Y): N 119.305 119.305 124.279 -4.974 RESID 23 (Y): HA 4.518 4.518 4.211 0.307 RESID 23 (Y): H 7.871 7.871 8.274 -0.403 RESID 24 (P): HA 4.391 4.391 4.369 0.022 RESID 24 (P): CA 64.648 64.648 64.663 -0.015 RESID 24 (P): CB 31.704 31.704 32.286 -0.582 RESID 25 (W): N 113.569 113.569 117.235 -3.666 RESID 25 (W): HA 4.390 4.390 4.943 -0.553 RESID 25 (W): CB 28.629 28.629 29.068 -0.439 RESID 25 (W): H 6.927 6.927 7.406 -0.479 RESID 26 (E): N 120.107 120.107 121.963 -1.856 RESID 26 (E): HA 4.469 4.469 4.560 -0.091 RESID 26 (E): CA 55.878 55.878 55.758 0.120 RESID 26 (E): CB 28.941 28.941 27.998 0.943 RESID 26 (E): H 7.657 7.657 7.496 0.161 RESID 27 (R): N 120.913 120.913 119.815 1.098 RESID 27 (R): HA 4.365 4.365 4.420 -0.055 RESID 27 (R): CA 56.543 56.543 55.796 0.747 RESID 27 (R): CB 30.906 30.906 30.114 0.792 RESID 27 (R): H 8.164 8.164 7.733 0.431 RESID 28 (G): N 109.371 109.371 109.810 -0.439 RESID 28 (G): CA 45.470 45.470 45.241 0.229 RESID 28 (G): H 8.487 8.487 8.063 0.424 RESID 29 (K): N 120.511 120.511 121.163 -0.652 RESID 29 (K): HA 4.417 4.417 4.523 -0.106 RESID 29 (K): CA 56.055 56.055 56.023 0.032 RESID 29 (K): CB 33.128 33.128 32.456 0.672 RESID 29 (K): H 8.116 8.116 8.139 -0.023 N HA C CA CB H RESID 3 (T): 1.266 -0.225 ----- 4.067 0.652 0.464 RESID 4 (I): -1.715 0.070 ----- 1.360 0.225 0.275 RESID 5 (L): 0.042 0.238 ----- -0.663 0.326 -0.202 RESID 6 (R): -0.140 0.063 ----- 0.655 0.548 0.248 RESID 7 (F): -2.298 0.026 ----- ----- -0.139 0.139 RESID 8 (V): -2.869 0.625 ----- -1.197 1.194 -0.676 RESID 9 (A): -0.813 0.264 ----- -1.060 0.737 0.200 RESID 10 (G): -0.545 ----- ----- -1.048 ----- 0.323 RESID 11 (Y): -1.516 0.179 ----- -0.502 ----- 0.461 RESID 12 (D): 0.117 0.164 ----- -0.591 -2.429 -0.160 RESID 13 (I): 1.450 0.155 ----- -1.014 0.225 0.985 RESID 14 (A): 1.435 0.324 ----- -1.425 1.190 0.065 RESID 15 (S): 0.307 0.331 ----- -1.179 0.278 0.002 RESID 16 (H): 0.552 0.262 ----- ----- -1.564 0.363 RESID 17 (K): 1.479 0.099 ----- -1.789 ----- -0.040 RESID 18 (K): 3.598 0.143 ----- -0.342 ----- 0.379 RESID 19 (K): 2.478 0.406 ----- -0.368 2.794 0.500 RESID 20 (T): -3.205 0.124 ----- 0.106 0.409 0.164 RESID 21 (G): -1.128 ----- ----- 0.108 ----- -0.101 RESID 22 (G): -0.513 ----- ----- 0.056 ----- 0.356 RESID 23 (Y): -4.974 0.307 ----- ----- ----- -0.403 RESID 24 (P): ----- 0.022 ----- -0.015 -0.582 ----- RESID 25 (W): -3.666 -0.553 ----- ----- -0.439 -0.479 RESID 26 (E): -1.856 -0.091 ----- 0.120 0.943 0.161 RESID 27 (R): 1.098 -0.055 ----- 0.747 0.792 0.431 RESID 28 (G): -0.439 ----- ----- 0.229 ----- 0.424 RESID 29 (K): -0.652 -0.106 ----- 0.032 0.672 -0.023 DATA CS_STAT_INFO N RMS: 2.014 ppm Count: 27 Average Difference: 0.364 +/- 2.019 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 32 Average Difference: -0.127 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 24 Average Difference: 0.128 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 20 Average Difference: -0.298 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 27 Average Difference: -0.170 +/- 0.365 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 121.300 3.207 RESID 2 (K): HA 4.398 4.398 4.558 -0.160 RESID 2 (K): CA 57.978 57.978 57.903 0.075 RESID 2 (K): CB 33.120 33.120 32.997 0.123 RESID 2 (K): H 9.055 9.055 8.699 0.356 RESID 3 (T): N 116.151 116.151 113.829 2.322 RESID 3 (T): HA 4.228 4.228 4.550 -0.322 RESID 3 (T): CA 64.622 64.622 61.268 3.354 RESID 3 (T): CB 69.037 69.037 69.182 -0.145 RESID 3 (T): H 8.487 8.487 7.785 0.702 RESID 4 (I): N 121.254 121.254 123.597 -2.343 RESID 4 (I): HA 4.120 4.120 4.047 0.073 RESID 4 (I): CA 63.805 63.805 62.762 1.043 RESID 4 (I): CB 38.132 38.132 37.852 0.279 RESID 4 (I): H 8.561 8.561 8.186 0.375 RESID 5 (L): N 119.718 119.718 119.490 0.228 RESID 5 (L): HA 4.198 4.198 4.051 0.147 RESID 5 (L): CA 57.421 57.421 57.669 -0.248 RESID 5 (L): CB 41.267 41.267 40.611 0.656 RESID 5 (L): H 7.944 7.944 7.892 0.052 RESID 6 (R): N 118.685 118.685 118.826 -0.141 RESID 6 (R): HA 4.143 4.143 4.084 0.059 RESID 6 (R): CA 58.865 58.865 58.218 0.647 RESID 6 (R): CB 29.861 29.861 29.314 0.546 RESID 6 (R): H 8.013 8.013 7.768 0.245 RESID 7 (F): N 118.774 118.774 121.169 -2.395 RESID 7 (F): HA 4.496 4.496 4.488 0.008 RESID 7 (F): CB 39.337 39.337 39.712 -0.376 RESID 7 (F): H 7.950 7.950 7.828 0.122 RESID 8 (V): N 116.545 116.545 118.936 -2.391 RESID 8 (V): HA 3.906 3.906 3.304 0.602 RESID 8 (V): CA 65.115 65.115 65.637 -0.522 RESID 8 (V): CB 32.073 32.073 30.426 1.647 RESID 8 (V): H 8.014 8.014 8.752 -0.738 RESID 9 (A): N 121.564 121.564 122.539 -0.975 RESID 9 (A): HA 4.241 4.241 4.016 0.225 RESID 9 (A): CA 54.638 54.638 55.650 -1.012 RESID 9 (A): CB 18.647 18.647 18.083 0.564 RESID 9 (A): H 8.087 8.087 7.932 0.155 RESID 10 (G): N 104.760 104.760 105.290 -0.530 RESID 10 (G): CA 45.414 45.414 46.466 -1.052 RESID 10 (G): H 8.143 8.143 7.864 0.279 RESID 11 (Y): N 121.166 121.166 122.631 -1.465 RESID 11 (Y): HA 4.335 4.335 4.144 0.191 RESID 11 (Y): CA 60.132 60.132 60.717 -0.584 RESID 11 (Y): H 8.010 8.010 7.566 0.444 RESID 12 (D): N 119.461 119.461 120.021 -0.560 RESID 12 (D): HA 4.624 4.624 4.451 0.173 RESID 12 (D): CA 56.506 56.506 57.522 -1.016 RESID 12 (D): CB 38.239 38.239 40.738 -2.499 RESID 12 (D): H 8.416 8.416 8.562 -0.146 RESID 13 (I): N 120.538 120.538 119.357 1.181 RESID 13 (I): HA 4.002 4.002 3.894 0.108 RESID 13 (I): CA 63.328 63.328 64.358 -1.030 RESID 13 (I): CB 38.612 38.612 38.404 0.208 RESID 13 (I): H 8.155 8.155 7.185 0.970 RESID 14 (A): N 123.708 123.708 122.200 1.508 RESID 14 (A): HA 4.249 4.249 3.922 0.327 RESID 14 (A): CA 53.920 53.920 55.305 -1.385 RESID 14 (A): CB 18.985 18.985 17.814 1.171 RESID 14 (A): H 8.276 8.276 8.276 -0.000 RESID 15 (S): N 112.747 112.747 112.262 0.485 RESID 15 (S): HA 4.306 4.306 3.996 0.310 RESID 15 (S): CA 59.618 59.618 61.034 -1.416 RESID 15 (S): CB 63.522 63.522 63.039 0.483 RESID 15 (S): H 8.068 8.068 8.030 0.038 RESID 16 (H): N 119.224 119.224 120.024 -0.800 RESID 16 (H): HA 4.707 4.707 4.476 0.231 RESID 16 (H): CB 28.688 28.688 30.207 -1.519 RESID 16 (H): H 8.161 8.161 7.638 0.523 RESID 17 (K): N 120.978 120.978 119.115 1.863 RESID 17 (K): HA 4.342 4.342 4.169 0.173 RESID 17 (K): CA 56.868 56.868 58.269 -1.401 RESID 17 (K): H 8.083 8.083 7.953 0.130 RESID 18 (K): N 121.764 121.764 117.522 4.242 RESID 18 (K): HA 4.345 4.345 4.180 0.165 RESID 18 (K): CA 56.667 56.667 56.945 -0.278 RESID 18 (K): H 8.235 8.235 7.709 0.526 RESID 19 (K): N 122.420 122.420 119.192 3.228 RESID 19 (K): HA 4.415 4.415 3.982 0.433 RESID 19 (K): CA 56.747 56.747 56.883 -0.136 RESID 19 (K): CB 33.447 33.447 30.750 2.697 RESID 19 (K): H 8.397 8.397 8.031 0.366 RESID 20 (T): N 114.054 114.054 117.754 -3.700 RESID 20 (T): HA 4.417 4.417 4.525 -0.108 RESID 20 (T): CA 61.883 61.883 61.280 0.603 RESID 20 (T): CB 69.985 69.985 69.957 0.028 RESID 20 (T): H 8.093 8.093 8.368 -0.275 RESID 21 (G): N 110.822 110.822 115.001 -4.179 RESID 21 (G): CA 45.340 45.340 45.246 0.094 RESID 21 (G): H 8.360 8.360 8.453 -0.093 RESID 22 (G): N 107.828 107.828 111.026 -3.198 RESID 22 (G): CA 44.858 44.858 44.696 0.162 RESID 22 (G): H 8.144 8.144 8.482 -0.338 RESID 23 (Y): N 119.305 119.305 120.660 -1.355 RESID 23 (Y): HA 4.518 4.518 4.209 0.309 RESID 23 (Y): H 7.871 7.871 8.073 -0.202 RESID 24 (P): HA 4.391 4.391 4.389 0.002 RESID 24 (P): CA 64.648 64.648 64.499 0.149 RESID 24 (P): CB 31.704 31.704 32.327 -0.623 RESID 25 (W): N 113.569 113.569 116.514 -2.945 RESID 25 (W): HA 4.390 4.390 4.949 -0.559 RESID 25 (W): CB 28.629 28.629 29.122 -0.493 RESID 25 (W): H 6.927 6.927 7.270 -0.343 RESID 26 (E): N 120.107 120.107 122.733 -2.626 RESID 26 (E): HA 4.469 4.469 4.608 -0.139 RESID 26 (E): CA 55.878 55.878 56.039 -0.161 RESID 26 (E): CB 28.941 28.941 27.784 1.157 RESID 26 (E): H 7.657 7.657 7.660 -0.003 RESID 27 (R): N 120.913 120.913 119.178 1.735 RESID 27 (R): HA 4.365 4.365 4.524 -0.159 RESID 27 (R): CA 56.543 56.543 55.799 0.744 RESID 27 (R): CB 30.906 30.906 30.113 0.793 RESID 27 (R): H 8.164 8.164 7.592 0.572 RESID 28 (G): N 109.371 109.371 109.006 0.365 RESID 28 (G): CA 45.470 45.470 45.259 0.211 RESID 28 (G): H 8.487 8.487 8.544 -0.057 RESID 29 (K): N 120.511 120.511 119.238 1.273 RESID 29 (K): HA 4.417 4.417 4.440 -0.023 RESID 29 (K): CA 56.055 56.055 55.941 0.114 RESID 29 (K): CB 33.128 33.128 33.133 -0.005 RESID 29 (K): H 8.116 8.116 7.940 0.176 N HA C CA CB H RESID 3 (T): 2.322 -0.322 ----- 3.354 -0.145 0.702 RESID 4 (I): -2.343 0.073 ----- 1.043 0.279 0.375 RESID 5 (L): 0.228 0.147 ----- -0.248 0.656 0.052 RESID 6 (R): -0.141 0.059 ----- 0.647 0.546 0.245 RESID 7 (F): -2.395 0.008 ----- ----- -0.376 0.122 RESID 8 (V): -2.391 0.602 ----- -0.522 1.647 -0.738 RESID 9 (A): -0.975 0.225 ----- -1.012 0.564 0.155 RESID 10 (G): -0.530 ----- ----- -1.052 ----- 0.279 RESID 11 (Y): -1.465 0.191 ----- -0.584 ----- 0.444 RESID 12 (D): -0.560 0.173 ----- -1.016 -2.499 -0.146 RESID 13 (I): 1.181 0.108 ----- -1.030 0.208 0.970 RESID 14 (A): 1.508 0.327 ----- -1.385 1.171 -0.000 RESID 15 (S): 0.485 0.310 ----- -1.416 0.483 0.038 RESID 16 (H): -0.800 0.231 ----- ----- -1.519 0.523 RESID 17 (K): 1.863 0.173 ----- -1.401 ----- 0.130 RESID 18 (K): 4.242 0.165 ----- -0.278 ----- 0.526 RESID 19 (K): 3.228 0.433 ----- -0.136 2.697 0.366 RESID 20 (T): -3.700 -0.108 ----- 0.603 0.028 -0.275 RESID 21 (G): -4.179 ----- ----- 0.094 ----- -0.093 RESID 22 (G): -3.198 ----- ----- 0.162 ----- -0.338 RESID 23 (Y): -1.355 0.309 ----- ----- ----- -0.202 RESID 24 (P): ----- 0.002 ----- 0.149 -0.623 ----- RESID 25 (W): -2.945 -0.559 ----- ----- -0.493 -0.343 RESID 26 (E): -2.626 -0.139 ----- -0.161 1.157 -0.003 RESID 27 (R): 1.735 -0.159 ----- 0.744 0.793 0.572 RESID 28 (G): 0.365 ----- ----- 0.211 ----- -0.057 RESID 29 (K): 1.273 -0.023 ----- 0.114 -0.005 0.176 DATA CS_STAT_INFO N RMS: 2.247 ppm Count: 27 Average Difference: 0.295 +/- 2.270 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 32 Average Difference: -0.085 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 24 Average Difference: 0.127 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.097 ppm Count: 20 Average Difference: -0.235 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 27 Average Difference: -0.142 +/- 0.368 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 123.351 1.156 RESID 2 (K): HA 4.398 4.398 4.354 0.044 RESID 2 (K): CA 57.978 57.978 57.682 0.296 RESID 2 (K): CB 33.120 33.120 32.784 0.336 RESID 2 (K): H 9.055 9.055 8.529 0.526 RESID 3 (T): N 116.151 116.151 114.418 1.733 RESID 3 (T): HA 4.228 4.228 4.474 -0.246 RESID 3 (T): CA 64.622 64.622 60.231 4.391 RESID 3 (T): CB 69.037 69.037 68.300 0.737 RESID 3 (T): H 8.487 8.487 7.999 0.488 RESID 4 (I): N 121.254 121.254 123.172 -1.918 RESID 4 (I): HA 4.120 4.120 4.035 0.085 RESID 4 (I): CA 63.805 63.805 62.524 1.281 RESID 4 (I): CB 38.132 38.132 37.798 0.334 RESID 4 (I): H 8.561 8.561 8.155 0.406 RESID 5 (L): N 119.718 119.718 119.628 0.090 RESID 5 (L): HA 4.198 4.198 3.964 0.234 RESID 5 (L): CA 57.421 57.421 58.082 -0.661 RESID 5 (L): CB 41.267 41.267 40.948 0.319 RESID 5 (L): H 7.944 7.944 8.139 -0.195 RESID 6 (R): N 118.685 118.685 118.824 -0.139 RESID 6 (R): HA 4.143 4.143 4.082 0.061 RESID 6 (R): CA 58.865 58.865 58.239 0.627 RESID 6 (R): CB 29.861 29.861 29.335 0.526 RESID 6 (R): H 8.013 8.013 7.766 0.247 RESID 7 (F): N 118.774 118.774 121.169 -2.395 RESID 7 (F): HA 4.496 4.496 4.481 0.015 RESID 7 (F): CB 39.337 39.337 39.706 -0.369 RESID 7 (F): H 7.950 7.950 7.827 0.123 RESID 8 (V): N 116.545 116.545 118.933 -2.388 RESID 8 (V): HA 3.906 3.906 3.294 0.612 RESID 8 (V): CA 65.115 65.115 65.660 -0.545 RESID 8 (V): CB 32.073 32.073 30.416 1.657 RESID 8 (V): H 8.014 8.014 8.743 -0.729 RESID 9 (A): N 121.564 121.564 122.471 -0.907 RESID 9 (A): HA 4.241 4.241 4.013 0.228 RESID 9 (A): CA 54.638 54.638 55.641 -1.003 RESID 9 (A): CB 18.647 18.647 18.075 0.572 RESID 9 (A): H 8.087 8.087 7.933 0.154 RESID 10 (G): N 104.760 104.760 105.330 -0.570 RESID 10 (G): CA 45.414 45.414 46.473 -1.059 RESID 10 (G): H 8.143 8.143 7.830 0.313 RESID 11 (Y): N 121.166 121.166 122.622 -1.456 RESID 11 (Y): HA 4.335 4.335 4.144 0.191 RESID 11 (Y): CA 60.132 60.132 60.668 -0.536 RESID 11 (Y): H 8.010 8.010 7.563 0.447 RESID 12 (D): N 119.461 119.461 120.106 -0.645 RESID 12 (D): HA 4.624 4.624 4.449 0.175 RESID 12 (D): CA 56.506 56.506 57.650 -1.144 RESID 12 (D): CB 38.239 38.239 40.757 -2.518 RESID 12 (D): H 8.416 8.416 8.600 -0.184 RESID 13 (I): N 120.538 120.538 119.482 1.056 RESID 13 (I): HA 4.002 4.002 3.854 0.148 RESID 13 (I): CA 63.328 63.328 64.527 -1.199 RESID 13 (I): CB 38.612 38.612 38.342 0.271 RESID 13 (I): H 8.155 8.155 7.197 0.958 RESID 14 (A): N 123.708 123.708 122.400 1.308 RESID 14 (A): HA 4.249 4.249 3.929 0.320 RESID 14 (A): CA 53.920 53.920 55.371 -1.451 RESID 14 (A): CB 18.985 18.985 17.817 1.168 RESID 14 (A): H 8.276 8.276 8.244 0.032 RESID 15 (S): N 112.747 112.747 112.545 0.202 RESID 15 (S): HA 4.306 4.306 4.004 0.302 RESID 15 (S): CA 59.618 59.618 60.874 -1.256 RESID 15 (S): CB 63.522 63.522 63.184 0.338 RESID 15 (S): H 8.068 8.068 8.082 -0.014 RESID 16 (H): N 119.224 119.224 119.961 -0.737 RESID 16 (H): HA 4.707 4.707 4.476 0.231 RESID 16 (H): CB 28.688 28.688 30.184 -1.496 RESID 16 (H): H 8.161 8.161 7.632 0.529 RESID 17 (K): N 120.978 120.978 118.543 2.435 RESID 17 (K): HA 4.342 4.342 4.218 0.124 RESID 17 (K): CA 56.868 56.868 58.186 -1.318 RESID 17 (K): H 8.083 8.083 8.050 0.033 RESID 18 (K): N 121.764 121.764 117.815 3.949 RESID 18 (K): HA 4.345 4.345 4.201 0.144 RESID 18 (K): CA 56.667 56.667 56.545 0.122 RESID 18 (K): H 8.235 8.235 7.800 0.435 RESID 19 (K): N 122.420 122.420 119.519 2.901 RESID 19 (K): HA 4.415 4.415 4.006 0.409 RESID 19 (K): CA 56.747 56.747 56.981 -0.234 RESID 19 (K): CB 33.447 33.447 30.856 2.591 RESID 19 (K): H 8.397 8.397 7.910 0.487 RESID 20 (T): N 114.054 114.054 119.316 -5.262 RESID 20 (T): HA 4.417 4.417 4.283 0.134 RESID 20 (T): CA 61.883 61.883 61.745 0.138 RESID 20 (T): CB 69.985 69.985 69.896 0.089 RESID 20 (T): H 8.093 8.093 8.184 -0.091 RESID 21 (G): N 110.822 110.822 112.726 -1.904 RESID 21 (G): CA 45.340 45.340 44.907 0.433 RESID 21 (G): H 8.360 8.360 8.284 0.076 RESID 22 (G): N 107.828 107.828 110.926 -3.098 RESID 22 (G): CA 44.858 44.858 44.616 0.242 RESID 22 (G): H 8.144 8.144 8.073 0.071 RESID 23 (Y): N 119.305 119.305 124.563 -5.258 RESID 23 (Y): HA 4.518 4.518 4.094 0.424 RESID 23 (Y): H 7.871 7.871 8.166 -0.295 RESID 24 (P): HA 4.391 4.391 4.395 -0.004 RESID 24 (P): CA 64.648 64.648 64.646 0.002 RESID 24 (P): CB 31.704 31.704 32.225 -0.521 RESID 25 (W): N 113.569 113.569 117.060 -3.491 RESID 25 (W): HA 4.390 4.390 4.912 -0.522 RESID 25 (W): CB 28.629 28.629 29.083 -0.454 RESID 25 (W): H 6.927 6.927 7.308 -0.381 RESID 26 (E): N 120.107 120.107 122.718 -2.611 RESID 26 (E): HA 4.469 4.469 4.548 -0.079 RESID 26 (E): CA 55.878 55.878 56.040 -0.162 RESID 26 (E): CB 28.941 28.941 27.887 1.054 RESID 26 (E): H 7.657 7.657 7.510 0.147 RESID 27 (R): N 120.913 120.913 120.051 0.862 RESID 27 (R): HA 4.365 4.365 4.397 -0.032 RESID 27 (R): CA 56.543 56.543 56.004 0.539 RESID 27 (R): CB 30.906 30.906 30.076 0.830 RESID 27 (R): H 8.164 8.164 7.590 0.574 RESID 28 (G): N 109.371 109.371 108.338 1.033 RESID 28 (G): CA 45.470 45.470 44.725 0.745 RESID 28 (G): H 8.487 8.487 8.062 0.425 RESID 29 (K): N 120.511 120.511 122.638 -2.127 RESID 29 (K): HA 4.417 4.417 4.431 -0.014 RESID 29 (K): CA 56.055 56.055 56.373 -0.318 RESID 29 (K): CB 33.128 33.128 33.188 -0.060 RESID 29 (K): H 8.116 8.116 8.270 -0.154 N HA C CA CB H RESID 3 (T): 1.733 -0.246 ----- 4.391 0.737 0.488 RESID 4 (I): -1.918 0.085 ----- 1.281 0.334 0.406 RESID 5 (L): 0.090 0.234 ----- -0.661 0.319 -0.195 RESID 6 (R): -0.139 0.061 ----- 0.627 0.526 0.247 RESID 7 (F): -2.395 0.015 ----- ----- -0.369 0.123 RESID 8 (V): -2.388 0.612 ----- -0.545 1.657 -0.729 RESID 9 (A): -0.907 0.228 ----- -1.003 0.572 0.154 RESID 10 (G): -0.570 ----- ----- -1.059 ----- 0.313 RESID 11 (Y): -1.456 0.191 ----- -0.536 ----- 0.447 RESID 12 (D): -0.645 0.175 ----- -1.144 -2.518 -0.184 RESID 13 (I): 1.056 0.148 ----- -1.199 0.271 0.958 RESID 14 (A): 1.308 0.320 ----- -1.451 1.168 0.032 RESID 15 (S): 0.202 0.302 ----- -1.256 0.338 -0.014 RESID 16 (H): -0.737 0.231 ----- ----- -1.496 0.529 RESID 17 (K): 2.435 0.124 ----- -1.318 ----- 0.033 RESID 18 (K): 3.949 0.144 ----- 0.122 ----- 0.435 RESID 19 (K): 2.901 0.409 ----- -0.234 2.591 0.487 RESID 20 (T): -5.262 0.134 ----- 0.138 0.089 -0.091 RESID 21 (G): -1.904 ----- ----- 0.433 ----- 0.076 RESID 22 (G): -3.098 ----- ----- 0.242 ----- 0.071 RESID 23 (Y): -5.258 0.424 ----- ----- ----- -0.295 RESID 24 (P): ----- -0.004 ----- 0.002 -0.521 ----- RESID 25 (W): -3.491 -0.522 ----- ----- -0.454 -0.381 RESID 26 (E): -2.611 -0.079 ----- -0.162 1.054 0.147 RESID 27 (R): 0.862 -0.032 ----- 0.539 0.830 0.574 RESID 28 (G): 1.033 ----- ----- 0.745 ----- 0.425 RESID 29 (K): -2.127 -0.014 ----- -0.318 -0.060 -0.154 DATA CS_STAT_INFO N RMS: 2.360 ppm Count: 27 Average Difference: 0.673 +/- 2.305 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 32 Average Difference: -0.168 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 24 Average Difference: 0.086 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.084 ppm Count: 20 Average Difference: -0.270 +/- 1.077 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 27 Average Difference: -0.164 +/- 0.361 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 121.798 2.709 RESID 2 (K): HA 4.398 4.398 4.260 0.138 RESID 2 (K): CA 57.978 57.978 58.390 -0.412 RESID 2 (K): CB 33.120 33.120 32.464 0.656 RESID 2 (K): H 9.055 9.055 8.544 0.511 RESID 3 (T): N 116.151 116.151 113.279 2.872 RESID 3 (T): HA 4.228 4.228 4.547 -0.319 RESID 3 (T): CA 64.622 64.622 60.295 4.327 RESID 3 (T): CB 69.037 69.037 68.475 0.562 RESID 3 (T): H 8.487 8.487 7.890 0.597 RESID 4 (I): N 121.254 121.254 123.010 -1.756 RESID 4 (I): HA 4.120 4.120 4.042 0.078 RESID 4 (I): CA 63.805 63.805 62.521 1.284 RESID 4 (I): CB 38.132 38.132 37.940 0.192 RESID 4 (I): H 8.561 8.561 7.638 0.923 RESID 5 (L): N 119.718 119.718 119.335 0.383 RESID 5 (L): HA 4.198 4.198 3.986 0.212 RESID 5 (L): CA 57.421 57.421 57.968 -0.547 RESID 5 (L): CB 41.267 41.267 41.012 0.255 RESID 5 (L): H 7.944 7.944 8.076 -0.132 RESID 6 (R): N 118.685 118.685 118.840 -0.155 RESID 6 (R): HA 4.143 4.143 4.083 0.060 RESID 6 (R): CA 58.865 58.865 58.222 0.643 RESID 6 (R): CB 29.861 29.861 29.321 0.540 RESID 6 (R): H 8.013 8.013 7.776 0.237 RESID 7 (F): N 118.774 118.774 121.153 -2.379 RESID 7 (F): HA 4.496 4.496 4.485 0.011 RESID 7 (F): CB 39.337 39.337 39.706 -0.369 RESID 7 (F): H 7.950 7.950 7.828 0.122 RESID 8 (V): N 116.545 116.545 118.934 -2.389 RESID 8 (V): HA 3.906 3.906 3.297 0.609 RESID 8 (V): CA 65.115 65.115 65.661 -0.546 RESID 8 (V): CB 32.073 32.073 30.419 1.654 RESID 8 (V): H 8.014 8.014 8.745 -0.731 RESID 9 (A): N 121.564 121.564 122.494 -0.930 RESID 9 (A): HA 4.241 4.241 4.019 0.222 RESID 9 (A): CA 54.638 54.638 55.667 -1.029 RESID 9 (A): CB 18.647 18.647 18.069 0.578 RESID 9 (A): H 8.087 8.087 7.941 0.146 RESID 10 (G): N 104.760 104.760 105.360 -0.600 RESID 10 (G): CA 45.414 45.414 46.492 -1.078 RESID 10 (G): H 8.143 8.143 7.850 0.293 RESID 11 (Y): N 121.166 121.166 122.633 -1.467 RESID 11 (Y): HA 4.335 4.335 4.149 0.186 RESID 11 (Y): CA 60.132 60.132 60.696 -0.563 RESID 11 (Y): H 8.010 8.010 7.565 0.445 RESID 12 (D): N 119.461 119.461 120.033 -0.572 RESID 12 (D): HA 4.624 4.624 4.481 0.143 RESID 12 (D): CA 56.506 56.506 57.327 -0.821 RESID 12 (D): CB 38.239 38.239 40.873 -2.634 RESID 12 (D): H 8.416 8.416 8.589 -0.173 RESID 13 (I): N 120.538 120.538 119.942 0.596 RESID 13 (I): HA 4.002 4.002 3.793 0.209 RESID 13 (I): CA 63.328 63.328 64.821 -1.493 RESID 13 (I): CB 38.612 38.612 38.207 0.405 RESID 13 (I): H 8.155 8.155 7.308 0.848 RESID 14 (A): N 123.708 123.708 122.115 1.593 RESID 14 (A): HA 4.249 4.249 3.926 0.323 RESID 14 (A): CA 53.920 53.920 55.411 -1.491 RESID 14 (A): CB 18.985 18.985 17.959 1.026 RESID 14 (A): H 8.276 8.276 8.341 -0.065 RESID 15 (S): N 112.747 112.747 112.721 0.026 RESID 15 (S): HA 4.306 4.306 3.994 0.312 RESID 15 (S): CA 59.618 59.618 61.356 -1.738 RESID 15 (S): CB 63.522 63.522 63.176 0.346 RESID 15 (S): H 8.068 8.068 8.144 -0.076 RESID 16 (H): N 119.224 119.224 121.660 -2.436 RESID 16 (H): HA 4.707 4.707 4.395 0.312 RESID 16 (H): CB 28.688 28.688 30.019 -1.331 RESID 16 (H): H 8.161 8.161 7.542 0.619 RESID 17 (K): N 120.978 120.978 118.108 2.870 RESID 17 (K): HA 4.342 4.342 4.223 0.119 RESID 17 (K): CA 56.868 56.868 58.328 -1.460 RESID 17 (K): H 8.083 8.083 8.061 0.022 RESID 18 (K): N 121.764 121.764 117.912 3.852 RESID 18 (K): HA 4.345 4.345 4.202 0.143 RESID 18 (K): CA 56.667 56.667 56.736 -0.070 RESID 18 (K): H 8.235 8.235 7.767 0.468 RESID 19 (K): N 122.420 122.420 119.778 2.642 RESID 19 (K): HA 4.415 4.415 4.031 0.384 RESID 19 (K): CA 56.747 56.747 57.042 -0.295 RESID 19 (K): CB 33.447 33.447 31.436 2.011 RESID 19 (K): H 8.397 8.397 8.068 0.329 RESID 20 (T): N 114.054 114.054 117.758 -3.704 RESID 20 (T): HA 4.417 4.417 4.494 -0.077 RESID 20 (T): CA 61.883 61.883 61.935 -0.052 RESID 20 (T): CB 69.985 69.985 69.864 0.121 RESID 20 (T): H 8.093 8.093 8.248 -0.155 RESID 21 (G): N 110.822 110.822 115.578 -4.756 RESID 21 (G): CA 45.340 45.340 45.150 0.190 RESID 21 (G): H 8.360 8.360 8.444 -0.084 RESID 22 (G): N 107.828 107.828 111.069 -3.241 RESID 22 (G): CA 44.858 44.858 45.187 -0.329 RESID 22 (G): H 8.144 8.144 8.383 -0.239 RESID 23 (Y): N 119.305 119.305 121.313 -2.008 RESID 23 (Y): HA 4.518 4.518 4.252 0.266 RESID 23 (Y): H 7.871 7.871 8.138 -0.267 RESID 24 (P): HA 4.391 4.391 4.409 -0.018 RESID 24 (P): CA 64.648 64.648 64.655 -0.007 RESID 24 (P): CB 31.704 31.704 32.262 -0.558 RESID 25 (W): N 113.569 113.569 114.445 -0.876 RESID 25 (W): HA 4.390 4.390 4.790 -0.400 RESID 25 (W): CB 28.629 28.629 28.957 -0.328 RESID 25 (W): H 6.927 6.927 7.020 -0.093 RESID 26 (E): N 120.107 120.107 120.978 -0.871 RESID 26 (E): HA 4.469 4.469 4.562 -0.093 RESID 26 (E): CA 55.878 55.878 56.410 -0.533 RESID 26 (E): CB 28.941 28.941 28.552 0.389 RESID 26 (E): H 7.657 7.657 7.499 0.158 RESID 27 (R): N 120.913 120.913 119.011 1.902 RESID 27 (R): HA 4.365 4.365 4.528 -0.163 RESID 27 (R): CA 56.543 56.543 55.447 1.096 RESID 27 (R): CB 30.906 30.906 29.572 1.334 RESID 27 (R): H 8.164 8.164 7.873 0.291 RESID 28 (G): N 109.371 109.371 108.476 0.895 RESID 28 (G): CA 45.470 45.470 44.498 0.972 RESID 28 (G): H 8.487 8.487 8.305 0.182 RESID 29 (K): N 120.511 120.511 121.534 -1.023 RESID 29 (K): HA 4.417 4.417 4.679 -0.262 RESID 29 (K): CA 56.055 56.055 56.053 0.002 RESID 29 (K): CB 33.128 33.128 34.279 -1.151 RESID 29 (K): H 8.116 8.116 8.263 -0.147 N HA C CA CB H RESID 3 (T): 2.872 -0.319 ----- 4.327 0.562 0.597 RESID 4 (I): -1.756 0.078 ----- 1.284 0.192 0.923 RESID 5 (L): 0.383 0.212 ----- -0.547 0.255 -0.132 RESID 6 (R): -0.155 0.060 ----- 0.643 0.540 0.237 RESID 7 (F): -2.379 0.011 ----- ----- -0.369 0.122 RESID 8 (V): -2.389 0.609 ----- -0.546 1.654 -0.731 RESID 9 (A): -0.930 0.222 ----- -1.029 0.578 0.146 RESID 10 (G): -0.600 ----- ----- -1.078 ----- 0.293 RESID 11 (Y): -1.467 0.186 ----- -0.563 ----- 0.445 RESID 12 (D): -0.572 0.143 ----- -0.821 -2.634 -0.173 RESID 13 (I): 0.596 0.209 ----- -1.493 0.405 0.848 RESID 14 (A): 1.593 0.323 ----- -1.491 1.026 -0.065 RESID 15 (S): 0.026 0.312 ----- -1.738 0.346 -0.076 RESID 16 (H): -2.436 0.312 ----- ----- -1.331 0.619 RESID 17 (K): 2.870 0.119 ----- -1.460 ----- 0.022 RESID 18 (K): 3.852 0.143 ----- -0.070 ----- 0.468 RESID 19 (K): 2.642 0.384 ----- -0.295 2.011 0.329 RESID 20 (T): -3.704 -0.077 ----- -0.052 0.121 -0.155 RESID 21 (G): -4.756 ----- ----- 0.190 ----- -0.084 RESID 22 (G): -3.241 ----- ----- -0.329 ----- -0.239 RESID 23 (Y): -2.008 0.266 ----- ----- ----- -0.267 RESID 24 (P): ----- -0.018 ----- -0.007 -0.558 ----- RESID 25 (W): -0.876 -0.400 ----- ----- -0.328 -0.093 RESID 26 (E): -0.871 -0.093 ----- -0.533 0.389 0.158 RESID 27 (R): 1.902 -0.163 ----- 1.096 1.334 0.291 RESID 28 (G): 0.895 ----- ----- 0.972 ----- 0.182 RESID 29 (K): -1.023 -0.262 ----- 0.002 -1.151 -0.147 DATA CS_STAT_INFO N RMS: 2.200 ppm Count: 27 Average Difference: 0.327 +/- 2.217 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 32 Average Difference: -0.107 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 24 Average Difference: 0.165 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 20 Average Difference: -0.185 +/- 1.062 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 27 Average Difference: -0.149 +/- 0.372 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 121.533 2.974 RESID 2 (K): HA 4.398 4.398 4.538 -0.140 RESID 2 (K): CA 57.978 57.978 57.331 0.647 RESID 2 (K): CB 33.120 33.120 33.081 0.039 RESID 2 (K): H 9.055 9.055 8.891 0.164 RESID 3 (T): N 116.151 116.151 112.397 3.754 RESID 3 (T): HA 4.228 4.228 4.502 -0.274 RESID 3 (T): CA 64.622 64.622 61.934 2.688 RESID 3 (T): CB 69.037 69.037 69.172 -0.135 RESID 3 (T): H 8.487 8.487 7.810 0.677 RESID 4 (I): N 121.254 121.254 124.207 -2.953 RESID 4 (I): HA 4.120 4.120 4.041 0.079 RESID 4 (I): CA 63.805 63.805 62.755 1.050 RESID 4 (I): CB 38.132 38.132 37.653 0.479 RESID 4 (I): H 8.561 8.561 8.180 0.381 RESID 5 (L): N 119.718 119.718 119.504 0.214 RESID 5 (L): HA 4.198 4.198 4.053 0.145 RESID 5 (L): CA 57.421 57.421 57.646 -0.225 RESID 5 (L): CB 41.267 41.267 40.630 0.637 RESID 5 (L): H 7.944 7.944 7.891 0.053 RESID 6 (R): N 118.685 118.685 118.812 -0.127 RESID 6 (R): HA 4.143 4.143 4.088 0.055 RESID 6 (R): CA 58.865 58.865 58.240 0.625 RESID 6 (R): CB 29.861 29.861 29.334 0.527 RESID 6 (R): H 8.013 8.013 7.777 0.236 RESID 7 (F): N 118.774 118.774 121.159 -2.385 RESID 7 (F): HA 4.496 4.496 4.447 0.049 RESID 7 (F): CB 39.337 39.337 39.721 -0.384 RESID 7 (F): H 7.950 7.950 7.811 0.139 RESID 8 (V): N 116.545 116.545 119.008 -2.463 RESID 8 (V): HA 3.906 3.906 3.212 0.694 RESID 8 (V): CA 65.115 65.115 66.189 -1.074 RESID 8 (V): CB 32.073 32.073 31.289 0.784 RESID 8 (V): H 8.014 8.014 8.788 -0.774 RESID 9 (A): N 121.564 121.564 122.679 -1.115 RESID 9 (A): HA 4.241 4.241 3.979 0.262 RESID 9 (A): CA 54.638 54.638 55.508 -0.870 RESID 9 (A): CB 18.647 18.647 17.930 0.717 RESID 9 (A): H 8.087 8.087 7.940 0.147 RESID 10 (G): N 104.760 104.760 105.357 -0.597 RESID 10 (G): CA 45.414 45.414 46.486 -1.072 RESID 10 (G): H 8.143 8.143 7.840 0.303 RESID 11 (Y): N 121.166 121.166 122.691 -1.525 RESID 11 (Y): HA 4.335 4.335 4.184 0.151 RESID 11 (Y): CA 60.132 60.132 60.642 -0.510 RESID 11 (Y): H 8.010 8.010 7.548 0.462 RESID 12 (D): N 119.461 119.461 120.233 -0.772 RESID 12 (D): HA 4.624 4.624 4.468 0.156 RESID 12 (D): CA 56.506 56.506 57.182 -0.676 RESID 12 (D): CB 38.239 38.239 40.620 -2.381 RESID 12 (D): H 8.416 8.416 8.569 -0.153 RESID 13 (I): N 120.538 120.538 119.754 0.784 RESID 13 (I): HA 4.002 4.002 3.851 0.151 RESID 13 (I): CA 63.328 63.328 64.481 -1.153 RESID 13 (I): CB 38.612 38.612 38.260 0.352 RESID 13 (I): H 8.155 8.155 7.201 0.954 RESID 14 (A): N 123.708 123.708 122.107 1.601 RESID 14 (A): HA 4.249 4.249 3.905 0.344 RESID 14 (A): CA 53.920 53.920 55.334 -1.414 RESID 14 (A): CB 18.985 18.985 17.799 1.187 RESID 14 (A): H 8.276 8.276 8.294 -0.018 RESID 15 (S): N 112.747 112.747 112.415 0.332 RESID 15 (S): HA 4.306 4.306 3.972 0.334 RESID 15 (S): CA 59.618 59.618 60.676 -1.058 RESID 15 (S): CB 63.522 63.522 63.024 0.498 RESID 15 (S): H 8.068 8.068 8.020 0.048 RESID 16 (H): N 119.224 119.224 119.885 -0.661 RESID 16 (H): HA 4.707 4.707 4.467 0.240 RESID 16 (H): CB 28.688 28.688 30.182 -1.494 RESID 16 (H): H 8.161 8.161 7.586 0.575 RESID 17 (K): N 120.978 120.978 119.235 1.743 RESID 17 (K): HA 4.342 4.342 4.231 0.111 RESID 17 (K): CA 56.868 56.868 58.545 -1.677 RESID 17 (K): H 8.083 8.083 8.009 0.074 RESID 18 (K): N 121.764 121.764 117.950 3.814 RESID 18 (K): HA 4.345 4.345 4.191 0.154 RESID 18 (K): CA 56.667 56.667 56.920 -0.253 RESID 18 (K): H 8.235 8.235 7.738 0.497 RESID 19 (K): N 122.420 122.420 119.313 3.107 RESID 19 (K): HA 4.415 4.415 4.001 0.414 RESID 19 (K): CA 56.747 56.747 56.956 -0.209 RESID 19 (K): CB 33.447 33.447 30.941 2.506 RESID 19 (K): H 8.397 8.397 8.015 0.382 RESID 20 (T): N 114.054 114.054 116.244 -2.190 RESID 20 (T): HA 4.417 4.417 4.351 0.066 RESID 20 (T): CA 61.883 61.883 61.918 -0.035 RESID 20 (T): CB 69.985 69.985 69.841 0.144 RESID 20 (T): H 8.093 8.093 8.046 0.047 RESID 21 (G): N 110.822 110.822 113.331 -2.509 RESID 21 (G): CA 45.340 45.340 45.866 -0.526 RESID 21 (G): H 8.360 8.360 8.437 -0.077 RESID 22 (G): N 107.828 107.828 111.521 -3.693 RESID 22 (G): CA 44.858 44.858 45.674 -0.816 RESID 22 (G): H 8.144 8.144 7.688 0.456 RESID 23 (Y): N 119.305 119.305 125.616 -6.311 RESID 23 (Y): HA 4.518 4.518 4.110 0.408 RESID 23 (Y): H 7.871 7.871 8.142 -0.271 RESID 24 (P): HA 4.391 4.391 4.391 -0.000 RESID 24 (P): CA 64.648 64.648 64.596 0.052 RESID 24 (P): CB 31.704 31.704 32.250 -0.546 RESID 25 (W): N 113.569 113.569 115.679 -2.110 RESID 25 (W): HA 4.390 4.390 4.875 -0.485 RESID 25 (W): CB 28.629 28.629 29.087 -0.458 RESID 25 (W): H 6.927 6.927 7.138 -0.211 RESID 26 (E): N 120.107 120.107 121.091 -0.984 RESID 26 (E): HA 4.469 4.469 4.496 -0.027 RESID 26 (E): CA 55.878 55.878 55.971 -0.093 RESID 26 (E): CB 28.941 28.941 28.323 0.618 RESID 26 (E): H 7.657 7.657 7.443 0.214 RESID 27 (R): N 120.913 120.913 120.039 0.874 RESID 27 (R): HA 4.365 4.365 4.416 -0.051 RESID 27 (R): CA 56.543 56.543 56.244 0.299 RESID 27 (R): CB 30.906 30.906 29.897 1.009 RESID 27 (R): H 8.164 8.164 8.448 -0.284 RESID 28 (G): N 109.371 109.371 107.428 1.943 RESID 28 (G): CA 45.470 45.470 44.947 0.523 RESID 28 (G): H 8.487 8.487 8.438 0.049 RESID 29 (K): N 120.511 120.511 122.159 -1.648 RESID 29 (K): HA 4.417 4.417 4.670 -0.253 RESID 29 (K): CA 56.055 56.055 55.402 0.653 RESID 29 (K): CB 33.128 33.128 33.863 -0.735 RESID 29 (K): H 8.116 8.116 8.210 -0.094 N HA C CA CB H RESID 3 (T): 3.754 -0.274 ----- 2.688 -0.135 0.677 RESID 4 (I): -2.953 0.079 ----- 1.050 0.479 0.381 RESID 5 (L): 0.214 0.145 ----- -0.225 0.637 0.053 RESID 6 (R): -0.127 0.055 ----- 0.625 0.527 0.236 RESID 7 (F): -2.385 0.049 ----- ----- -0.384 0.139 RESID 8 (V): -2.463 0.694 ----- -1.074 0.784 -0.774 RESID 9 (A): -1.115 0.262 ----- -0.870 0.717 0.147 RESID 10 (G): -0.597 ----- ----- -1.072 ----- 0.303 RESID 11 (Y): -1.525 0.151 ----- -0.510 ----- 0.462 RESID 12 (D): -0.772 0.156 ----- -0.676 -2.381 -0.153 RESID 13 (I): 0.784 0.151 ----- -1.153 0.352 0.954 RESID 14 (A): 1.601 0.344 ----- -1.414 1.187 -0.018 RESID 15 (S): 0.332 0.334 ----- -1.058 0.498 0.048 RESID 16 (H): -0.661 0.240 ----- ----- -1.494 0.575 RESID 17 (K): 1.743 0.111 ----- -1.677 ----- 0.074 RESID 18 (K): 3.814 0.154 ----- -0.253 ----- 0.497 RESID 19 (K): 3.107 0.414 ----- -0.209 2.506 0.382 RESID 20 (T): -2.190 0.066 ----- -0.035 0.144 0.047 RESID 21 (G): -2.509 ----- ----- -0.526 ----- -0.077 RESID 22 (G): -3.693 ----- ----- -0.816 ----- 0.456 RESID 23 (Y): -6.311 0.408 ----- ----- ----- -0.271 RESID 24 (P): ----- -0.000 ----- 0.052 -0.546 ----- RESID 25 (W): -2.110 -0.485 ----- ----- -0.458 -0.211 RESID 26 (E): -0.984 -0.027 ----- -0.093 0.618 0.214 RESID 27 (R): 0.874 -0.051 ----- 0.299 1.009 -0.284 RESID 28 (G): 1.943 ----- ----- 0.523 ----- 0.049 RESID 29 (K): -1.648 -0.253 ----- 0.653 -0.735 -0.094 DATA CS_STAT_INFO N RMS: 2.405 ppm Count: 27 Average Difference: 0.404 +/- 2.416 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 32 Average Difference: -0.120 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 24 Average Difference: 0.214 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 20 Average Difference: -0.168 +/- 1.028 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 27 Average Difference: -0.147 +/- 0.350 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 122.528 1.979 RESID 2 (K): HA 4.398 4.398 4.225 0.173 RESID 2 (K): CA 57.978 57.978 58.251 -0.273 RESID 2 (K): CB 33.120 33.120 32.623 0.497 RESID 2 (K): H 9.055 9.055 8.583 0.472 RESID 3 (T): N 116.151 116.151 113.400 2.751 RESID 3 (T): HA 4.228 4.228 4.553 -0.325 RESID 3 (T): CA 64.622 64.622 60.370 4.252 RESID 3 (T): CB 69.037 69.037 68.639 0.398 RESID 3 (T): H 8.487 8.487 7.800 0.688 RESID 4 (I): N 121.254 121.254 122.989 -1.735 RESID 4 (I): HA 4.120 4.120 4.033 0.087 RESID 4 (I): CA 63.805 63.805 62.808 0.997 RESID 4 (I): CB 38.132 38.132 37.884 0.248 RESID 4 (I): H 8.561 8.561 7.538 1.023 RESID 5 (L): N 119.718 119.718 119.182 0.536 RESID 5 (L): HA 4.198 4.198 3.991 0.207 RESID 5 (L): CA 57.421 57.421 57.928 -0.507 RESID 5 (L): CB 41.267 41.267 41.035 0.232 RESID 5 (L): H 7.944 7.944 8.024 -0.080 RESID 6 (R): N 118.685 118.685 118.799 -0.114 RESID 6 (R): HA 4.143 4.143 4.082 0.061 RESID 6 (R): CA 58.865 58.865 58.215 0.650 RESID 6 (R): CB 29.861 29.861 29.310 0.551 RESID 6 (R): H 8.013 8.013 7.774 0.239 RESID 7 (F): N 118.774 118.774 121.167 -2.393 RESID 7 (F): HA 4.496 4.496 4.481 0.015 RESID 7 (F): CB 39.337 39.337 39.708 -0.371 RESID 7 (F): H 7.950 7.950 7.825 0.125 RESID 8 (V): N 116.545 116.545 118.928 -2.383 RESID 8 (V): HA 3.906 3.906 3.289 0.617 RESID 8 (V): CA 65.115 65.115 65.652 -0.537 RESID 8 (V): CB 32.073 32.073 30.409 1.664 RESID 8 (V): H 8.014 8.014 8.739 -0.725 RESID 9 (A): N 121.564 121.564 122.951 -1.387 RESID 9 (A): HA 4.241 4.241 3.977 0.264 RESID 9 (A): CA 54.638 54.638 55.459 -0.821 RESID 9 (A): CB 18.647 18.647 18.029 0.619 RESID 9 (A): H 8.087 8.087 7.955 0.132 RESID 10 (G): N 104.760 104.760 105.319 -0.559 RESID 10 (G): CA 45.414 45.414 46.467 -1.053 RESID 10 (G): H 8.143 8.143 7.825 0.318 RESID 11 (Y): N 121.166 121.166 122.692 -1.526 RESID 11 (Y): HA 4.335 4.335 4.175 0.160 RESID 11 (Y): CA 60.132 60.132 60.605 -0.472 RESID 11 (Y): H 8.010 8.010 7.533 0.477 RESID 12 (D): N 119.461 119.461 120.068 -0.607 RESID 12 (D): HA 4.624 4.624 4.440 0.184 RESID 12 (D): CA 56.506 56.506 57.062 -0.556 RESID 12 (D): CB 38.239 38.239 40.578 -2.339 RESID 12 (D): H 8.416 8.416 8.609 -0.193 RESID 13 (I): N 120.538 120.538 119.247 1.291 RESID 13 (I): HA 4.002 4.002 3.952 0.050 RESID 13 (I): CA 63.328 63.328 64.252 -0.924 RESID 13 (I): CB 38.612 38.612 38.413 0.199 RESID 13 (I): H 8.155 8.155 7.192 0.963 RESID 14 (A): N 123.708 123.708 122.481 1.227 RESID 14 (A): HA 4.249 4.249 3.947 0.302 RESID 14 (A): CA 53.920 53.920 55.339 -1.419 RESID 14 (A): CB 18.985 18.985 17.837 1.148 RESID 14 (A): H 8.276 8.276 8.261 0.015 RESID 15 (S): N 112.747 112.747 112.640 0.107 RESID 15 (S): HA 4.306 4.306 4.004 0.302 RESID 15 (S): CA 59.618 59.618 60.759 -1.141 RESID 15 (S): CB 63.522 63.522 63.171 0.351 RESID 15 (S): H 8.068 8.068 8.079 -0.011 RESID 16 (H): N 119.224 119.224 118.744 0.480 RESID 16 (H): HA 4.707 4.707 4.464 0.243 RESID 16 (H): CB 28.688 28.688 30.237 -1.549 RESID 16 (H): H 8.161 8.161 7.734 0.427 RESID 17 (K): N 120.978 120.978 119.230 1.748 RESID 17 (K): HA 4.342 4.342 4.123 0.219 RESID 17 (K): CA 56.868 56.868 58.634 -1.766 RESID 17 (K): H 8.083 8.083 8.077 0.006 RESID 18 (K): N 121.764 121.764 117.808 3.956 RESID 18 (K): HA 4.345 4.345 4.221 0.124 RESID 18 (K): CA 56.667 56.667 56.669 -0.001 RESID 18 (K): H 8.235 8.235 7.863 0.372 RESID 19 (K): N 122.420 122.420 120.373 2.047 RESID 19 (K): HA 4.415 4.415 4.041 0.374 RESID 19 (K): CA 56.747 56.747 57.157 -0.410 RESID 19 (K): CB 33.447 33.447 30.781 2.666 RESID 19 (K): H 8.397 8.397 7.910 0.487 RESID 20 (T): N 114.054 114.054 117.429 -3.375 RESID 20 (T): HA 4.417 4.417 4.225 0.192 RESID 20 (T): CA 61.883 61.883 62.003 -0.120 RESID 20 (T): CB 69.985 69.985 69.773 0.212 RESID 20 (T): H 8.093 8.093 8.089 0.004 RESID 21 (G): N 110.822 110.822 112.891 -2.069 RESID 21 (G): CA 45.340 45.340 45.324 0.016 RESID 21 (G): H 8.360 8.360 8.166 0.194 RESID 22 (G): N 107.828 107.828 112.289 -4.461 RESID 22 (G): CA 44.858 44.858 44.865 -0.007 RESID 22 (G): H 8.144 8.144 8.080 0.064 RESID 23 (Y): N 119.305 119.305 124.715 -5.410 RESID 23 (Y): HA 4.518 4.518 4.149 0.369 RESID 23 (Y): H 7.871 7.871 8.269 -0.398 RESID 24 (P): HA 4.391 4.391 4.432 -0.041 RESID 24 (P): CA 64.648 64.648 64.558 0.090 RESID 24 (P): CB 31.704 31.704 32.436 -0.732 RESID 25 (W): N 113.569 113.569 115.573 -2.004 RESID 25 (W): HA 4.390 4.390 4.982 -0.592 RESID 25 (W): CB 28.629 28.629 29.445 -0.816 RESID 25 (W): H 6.927 6.927 7.381 -0.454 RESID 26 (E): N 120.107 120.107 120.957 -0.850 RESID 26 (E): HA 4.469 4.469 4.521 -0.052 RESID 26 (E): CA 55.878 55.878 55.677 0.201 RESID 26 (E): CB 28.941 28.941 27.987 0.954 RESID 26 (E): H 7.657 7.657 7.577 0.080 RESID 27 (R): N 120.913 120.913 119.522 1.391 RESID 27 (R): HA 4.365 4.365 4.439 -0.074 RESID 27 (R): CA 56.543 56.543 56.128 0.415 RESID 27 (R): CB 30.906 30.906 30.101 0.805 RESID 27 (R): H 8.164 8.164 7.472 0.692 RESID 28 (G): N 109.371 109.371 107.682 1.689 RESID 28 (G): CA 45.470 45.470 44.726 0.744 RESID 28 (G): H 8.487 8.487 8.418 0.069 RESID 29 (K): N 120.511 120.511 120.908 -0.397 RESID 29 (K): HA 4.417 4.417 4.625 -0.208 RESID 29 (K): CA 56.055 56.055 56.122 -0.067 RESID 29 (K): CB 33.128 33.128 32.969 0.159 RESID 29 (K): H 8.116 8.116 8.476 -0.360 N HA C CA CB H RESID 3 (T): 2.751 -0.325 ----- 4.252 0.398 0.688 RESID 4 (I): -1.735 0.087 ----- 0.997 0.248 1.023 RESID 5 (L): 0.536 0.207 ----- -0.507 0.232 -0.080 RESID 6 (R): -0.114 0.061 ----- 0.650 0.551 0.239 RESID 7 (F): -2.393 0.015 ----- ----- -0.371 0.125 RESID 8 (V): -2.383 0.617 ----- -0.537 1.664 -0.725 RESID 9 (A): -1.387 0.264 ----- -0.821 0.619 0.132 RESID 10 (G): -0.559 ----- ----- -1.053 ----- 0.318 RESID 11 (Y): -1.526 0.160 ----- -0.472 ----- 0.477 RESID 12 (D): -0.607 0.184 ----- -0.556 -2.339 -0.193 RESID 13 (I): 1.291 0.050 ----- -0.924 0.199 0.963 RESID 14 (A): 1.227 0.302 ----- -1.419 1.148 0.015 RESID 15 (S): 0.107 0.302 ----- -1.141 0.351 -0.011 RESID 16 (H): 0.480 0.243 ----- ----- -1.549 0.427 RESID 17 (K): 1.748 0.219 ----- -1.766 ----- 0.006 RESID 18 (K): 3.956 0.124 ----- -0.001 ----- 0.372 RESID 19 (K): 2.047 0.374 ----- -0.410 2.666 0.487 RESID 20 (T): -3.375 0.192 ----- -0.120 0.212 0.004 RESID 21 (G): -2.069 ----- ----- 0.016 ----- 0.194 RESID 22 (G): -4.461 ----- ----- -0.007 ----- 0.064 RESID 23 (Y): -5.410 0.369 ----- ----- ----- -0.398 RESID 24 (P): ----- -0.041 ----- 0.090 -0.732 ----- RESID 25 (W): -2.004 -0.592 ----- ----- -0.816 -0.454 RESID 26 (E): -0.850 -0.052 ----- 0.201 0.954 0.080 RESID 27 (R): 1.391 -0.074 ----- 0.415 0.805 0.692 RESID 28 (G): 1.689 ----- ----- 0.744 ----- 0.069 RESID 29 (K): -0.397 -0.208 ----- -0.067 0.159 -0.360 DATA CS_STAT_INFO N RMS: 2.211 ppm Count: 27 Average Difference: 0.373 +/- 2.221 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 32 Average Difference: -0.158 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 24 Average Difference: 0.113 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.082 ppm Count: 20 Average Difference: -0.245 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 27 Average Difference: -0.171 +/- 0.414 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 121.604 2.903 RESID 2 (K): HA 4.398 4.398 4.217 0.181 RESID 2 (K): CA 57.978 57.978 58.499 -0.521 RESID 2 (K): CB 33.120 33.120 32.519 0.601 RESID 2 (K): H 9.055 9.055 8.375 0.680 RESID 3 (T): N 116.151 116.151 114.416 1.735 RESID 3 (T): HA 4.228 4.228 4.452 -0.224 RESID 3 (T): CA 64.622 64.622 60.409 4.213 RESID 3 (T): CB 69.037 69.037 67.829 1.208 RESID 3 (T): H 8.487 8.487 7.999 0.488 RESID 4 (I): N 121.254 121.254 123.307 -2.053 RESID 4 (I): HA 4.120 4.120 4.059 0.061 RESID 4 (I): CA 63.805 63.805 62.634 1.171 RESID 4 (I): CB 38.132 38.132 37.809 0.323 RESID 4 (I): H 8.561 8.561 7.642 0.919 RESID 5 (L): N 119.718 119.718 119.653 0.065 RESID 5 (L): HA 4.198 4.198 3.958 0.240 RESID 5 (L): CA 57.421 57.421 58.113 -0.692 RESID 5 (L): CB 41.267 41.267 40.928 0.339 RESID 5 (L): H 7.944 7.944 8.145 -0.201 RESID 6 (R): N 118.685 118.685 118.831 -0.146 RESID 6 (R): HA 4.143 4.143 4.077 0.066 RESID 6 (R): CA 58.865 58.865 58.244 0.621 RESID 6 (R): CB 29.861 29.861 29.337 0.524 RESID 6 (R): H 8.013 8.013 7.753 0.260 RESID 7 (F): N 118.774 118.774 121.160 -2.386 RESID 7 (F): HA 4.496 4.496 4.479 0.017 RESID 7 (F): CB 39.337 39.337 39.705 -0.368 RESID 7 (F): H 7.950 7.950 7.826 0.124 RESID 8 (V): N 116.545 116.545 118.924 -2.379 RESID 8 (V): HA 3.906 3.906 3.289 0.617 RESID 8 (V): CA 65.115 65.115 65.636 -0.521 RESID 8 (V): CB 32.073 32.073 30.410 1.663 RESID 8 (V): H 8.014 8.014 8.740 -0.726 RESID 9 (A): N 121.564 121.564 122.482 -0.918 RESID 9 (A): HA 4.241 4.241 3.997 0.244 RESID 9 (A): CA 54.638 54.638 55.628 -0.990 RESID 9 (A): CB 18.647 18.647 18.070 0.577 RESID 9 (A): H 8.087 8.087 7.922 0.165 RESID 10 (G): N 104.760 104.760 105.307 -0.547 RESID 10 (G): CA 45.414 45.414 46.462 -1.048 RESID 10 (G): H 8.143 8.143 7.831 0.312 RESID 11 (Y): N 121.166 121.166 122.622 -1.456 RESID 11 (Y): HA 4.335 4.335 4.139 0.196 RESID 11 (Y): CA 60.132 60.132 60.658 -0.526 RESID 11 (Y): H 8.010 8.010 7.551 0.459 RESID 12 (D): N 119.461 119.461 119.890 -0.429 RESID 12 (D): HA 4.624 4.624 4.408 0.216 RESID 12 (D): CA 56.506 56.506 57.133 -0.627 RESID 12 (D): CB 38.239 38.239 40.768 -2.529 RESID 12 (D): H 8.416 8.416 8.574 -0.158 RESID 13 (I): N 120.538 120.538 120.154 0.384 RESID 13 (I): HA 4.002 4.002 3.830 0.172 RESID 13 (I): CA 63.328 63.328 64.469 -1.141 RESID 13 (I): CB 38.612 38.612 38.333 0.279 RESID 13 (I): H 8.155 8.155 7.177 0.978 RESID 14 (A): N 123.708 123.708 122.463 1.245 RESID 14 (A): HA 4.249 4.249 3.970 0.279 RESID 14 (A): CA 53.920 53.920 55.475 -1.555 RESID 14 (A): CB 18.985 18.985 18.040 0.945 RESID 14 (A): H 8.276 8.276 8.361 -0.085 RESID 15 (S): N 112.747 112.747 113.334 -0.587 RESID 15 (S): HA 4.306 4.306 4.073 0.233 RESID 15 (S): CA 59.618 59.618 61.525 -1.907 RESID 15 (S): CB 63.522 63.522 62.834 0.688 RESID 15 (S): H 8.068 8.068 8.140 -0.072 RESID 16 (H): N 119.224 119.224 120.732 -1.508 RESID 16 (H): HA 4.707 4.707 4.483 0.224 RESID 16 (H): CB 28.688 28.688 30.013 -1.325 RESID 16 (H): H 8.161 8.161 7.560 0.601 RESID 17 (K): N 120.978 120.978 118.512 2.466 RESID 17 (K): HA 4.342 4.342 4.206 0.136 RESID 17 (K): CA 56.868 56.868 58.145 -1.277 RESID 17 (K): H 8.083 8.083 8.136 -0.053 RESID 18 (K): N 121.764 121.764 116.827 4.937 RESID 18 (K): HA 4.345 4.345 4.262 0.083 RESID 18 (K): CA 56.667 56.667 56.754 -0.087 RESID 18 (K): H 8.235 8.235 7.805 0.430 RESID 19 (K): N 122.420 122.420 119.497 2.923 RESID 19 (K): HA 4.415 4.415 4.081 0.334 RESID 19 (K): CA 56.747 56.747 56.925 -0.178 RESID 19 (K): CB 33.447 33.447 31.437 2.010 RESID 19 (K): H 8.397 8.397 7.822 0.575 RESID 20 (T): N 114.054 114.054 117.345 -3.291 RESID 20 (T): HA 4.417 4.417 4.507 -0.090 RESID 20 (T): CA 61.883 61.883 61.610 0.273 RESID 20 (T): CB 69.985 69.985 70.322 -0.337 RESID 20 (T): H 8.093 8.093 8.094 -0.001 RESID 21 (G): N 110.822 110.822 113.741 -2.919 RESID 21 (G): CA 45.340 45.340 44.837 0.503 RESID 21 (G): H 8.360 8.360 8.317 0.043 RESID 22 (G): N 107.828 107.828 109.157 -1.329 RESID 22 (G): CA 44.858 44.858 44.921 -0.063 RESID 22 (G): H 8.144 8.144 8.295 -0.151 RESID 23 (Y): N 119.305 119.305 119.912 -0.607 RESID 23 (Y): HA 4.518 4.518 4.192 0.326 RESID 23 (Y): H 7.871 7.871 8.007 -0.136 RESID 24 (P): HA 4.391 4.391 4.385 0.006 RESID 24 (P): CA 64.648 64.648 64.732 -0.084 RESID 24 (P): CB 31.704 31.704 32.259 -0.555 RESID 25 (W): N 113.569 113.569 116.699 -3.130 RESID 25 (W): HA 4.390 4.390 4.942 -0.552 RESID 25 (W): CB 28.629 28.629 28.930 -0.301 RESID 25 (W): H 6.927 6.927 7.270 -0.343 RESID 26 (E): N 120.107 120.107 120.757 -0.650 RESID 26 (E): HA 4.469 4.469 4.521 -0.052 RESID 26 (E): CA 55.878 55.878 56.583 -0.705 RESID 26 (E): CB 28.941 28.941 28.547 0.394 RESID 26 (E): H 7.657 7.657 7.571 0.086 RESID 27 (R): N 120.913 120.913 117.576 3.337 RESID 27 (R): HA 4.365 4.365 4.548 -0.183 RESID 27 (R): CA 56.543 56.543 55.628 0.915 RESID 27 (R): CB 30.906 30.906 29.474 1.432 RESID 27 (R): H 8.164 8.164 7.695 0.469 RESID 28 (G): N 109.371 109.371 108.910 0.461 RESID 28 (G): CA 45.470 45.470 44.501 0.969 RESID 28 (G): H 8.487 8.487 8.170 0.317 RESID 29 (K): N 120.511 120.511 118.812 1.699 RESID 29 (K): HA 4.417 4.417 4.006 0.411 RESID 29 (K): CA 56.055 56.055 56.576 -0.521 RESID 29 (K): CB 33.128 33.128 30.548 2.580 RESID 29 (K): H 8.116 8.116 8.224 -0.108 N HA C CA CB H RESID 3 (T): 1.735 -0.224 ----- 4.213 1.208 0.488 RESID 4 (I): -2.053 0.061 ----- 1.171 0.323 0.919 RESID 5 (L): 0.065 0.240 ----- -0.692 0.339 -0.201 RESID 6 (R): -0.146 0.066 ----- 0.621 0.524 0.260 RESID 7 (F): -2.386 0.017 ----- ----- -0.368 0.124 RESID 8 (V): -2.379 0.617 ----- -0.521 1.663 -0.726 RESID 9 (A): -0.918 0.244 ----- -0.990 0.577 0.165 RESID 10 (G): -0.547 ----- ----- -1.048 ----- 0.312 RESID 11 (Y): -1.456 0.196 ----- -0.526 ----- 0.459 RESID 12 (D): -0.429 0.216 ----- -0.627 -2.529 -0.158 RESID 13 (I): 0.384 0.172 ----- -1.141 0.279 0.978 RESID 14 (A): 1.245 0.279 ----- -1.555 0.945 -0.085 RESID 15 (S): -0.587 0.233 ----- -1.907 0.688 -0.072 RESID 16 (H): -1.508 0.224 ----- ----- -1.325 0.601 RESID 17 (K): 2.466 0.136 ----- -1.277 ----- -0.053 RESID 18 (K): 4.937 0.083 ----- -0.087 ----- 0.430 RESID 19 (K): 2.923 0.334 ----- -0.178 2.010 0.575 RESID 20 (T): -3.291 -0.090 ----- 0.273 -0.337 -0.001 RESID 21 (G): -2.919 ----- ----- 0.503 ----- 0.043 RESID 22 (G): -1.329 ----- ----- -0.063 ----- -0.151 RESID 23 (Y): -0.607 0.326 ----- ----- ----- -0.136 RESID 24 (P): ----- 0.006 ----- -0.084 -0.555 ----- RESID 25 (W): -3.130 -0.552 ----- ----- -0.301 -0.343 RESID 26 (E): -0.650 -0.052 ----- -0.705 0.394 0.086 RESID 27 (R): 3.337 -0.183 ----- 0.915 1.432 0.469 RESID 28 (G): 0.461 ----- ----- 0.969 ----- 0.317 RESID 29 (K): 1.699 0.411 ----- -0.521 2.580 -0.108 DATA CS_STAT_INFO N RMS: 2.106 ppm Count: 27 Average Difference: 0.081 +/- 2.144 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 32 Average Difference: -0.118 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 24 Average Difference: 0.157 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 20 Average Difference: -0.407 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 27 Average Difference: -0.180 +/- 0.393 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.507 124.507 122.736 1.771 RESID 2 (K): HA 4.398 4.398 4.339 0.059 RESID 2 (K): CA 57.978 57.978 57.604 0.374 RESID 2 (K): CB 33.120 33.120 32.824 0.296 RESID 2 (K): H 9.055 9.055 8.509 0.546 RESID 3 (T): N 116.151 116.151 115.192 0.959 RESID 3 (T): HA 4.228 4.228 4.511 -0.283 RESID 3 (T): CA 64.622 64.622 60.573 4.049 RESID 3 (T): CB 69.037 69.037 68.490 0.547 RESID 3 (T): H 8.487 8.487 7.918 0.569 RESID 4 (I): N 121.254 121.254 122.994 -1.740 RESID 4 (I): HA 4.120 4.120 4.047 0.073 RESID 4 (I): CA 63.805 63.805 62.659 1.146 RESID 4 (I): CB 38.132 38.132 37.774 0.358 RESID 4 (I): H 8.561 8.561 8.116 0.445 RESID 5 (L): N 119.718 119.718 119.523 0.195 RESID 5 (L): HA 4.198 4.198 3.975 0.223 RESID 5 (L): CA 57.421 57.421 58.031 -0.610 RESID 5 (L): CB 41.267 41.267 40.980 0.287 RESID 5 (L): H 7.944 7.944 8.129 -0.185 RESID 6 (R): N 118.685 118.685 118.807 -0.122 RESID 6 (R): HA 4.143 4.143 4.085 0.058 RESID 6 (R): CA 58.865 58.865 58.228 0.637 RESID 6 (R): CB 29.861 29.861 29.319 0.542 RESID 6 (R): H 8.013 8.013 7.778 0.235 RESID 7 (F): N 118.774 118.774 121.097 -2.323 RESID 7 (F): HA 4.496 4.496 4.471 0.025 RESID 7 (F): CB 39.337 39.337 39.479 -0.142 RESID 7 (F): H 7.950 7.950 7.815 0.135 RESID 8 (V): N 116.545 116.545 119.414 -2.869 RESID 8 (V): HA 3.906 3.906 3.291 0.615 RESID 8 (V): CA 65.115 65.115 66.311 -1.196 RESID 8 (V): CB 32.073 32.073 30.890 1.183 RESID 8 (V): H 8.014 8.014 8.695 -0.681 RESID 9 (A): N 121.564 121.564 122.414 -0.850 RESID 9 (A): HA 4.241 4.241 3.991 0.250 RESID 9 (A): CA 54.638 54.638 55.722 -1.084 RESID 9 (A): CB 18.647 18.647 17.915 0.732 RESID 9 (A): H 8.087 8.087 7.897 0.190 RESID 10 (G): N 104.760 104.760 105.318 -0.558 RESID 10 (G): CA 45.414 45.414 46.476 -1.062 RESID 10 (G): H 8.143 8.143 7.838 0.305 RESID 11 (Y): N 121.166 121.166 122.653 -1.487 RESID 11 (Y): HA 4.335 4.335 4.154 0.181 RESID 11 (Y): CA 60.132 60.132 60.636 -0.504 RESID 11 (Y): H 8.010 8.010 7.563 0.447 RESID 12 (D): N 119.461 119.461 120.052 -0.591 RESID 12 (D): HA 4.624 4.624 4.457 0.167 RESID 12 (D): CA 56.506 56.506 57.508 -1.002 RESID 12 (D): CB 38.239 38.239 40.728 -2.489 RESID 12 (D): H 8.416 8.416 8.611 -0.195 RESID 13 (I): N 120.538 120.538 119.459 1.079 RESID 13 (I): HA 4.002 4.002 3.881 0.121 RESID 13 (I): CA 63.328 63.328 64.473 -1.145 RESID 13 (I): CB 38.612 38.612 38.373 0.239 RESID 13 (I): H 8.155 8.155 7.190 0.965 RESID 14 (A): N 123.708 123.708 122.403 1.305 RESID 14 (A): HA 4.249 4.249 3.935 0.314 RESID 14 (A): CA 53.920 53.920 55.348 -1.428 RESID 14 (A): CB 18.985 18.985 17.829 1.156 RESID 14 (A): H 8.276 8.276 8.251 0.025 RESID 15 (S): N 112.747 112.747 112.617 0.130 RESID 15 (S): HA 4.306 4.306 4.030 0.276 RESID 15 (S): CA 59.618 59.618 60.815 -1.197 RESID 15 (S): CB 63.522 63.522 63.145 0.377 RESID 15 (S): H 8.068 8.068 8.065 0.003 RESID 16 (H): N 119.224 119.224 120.063 -0.839 RESID 16 (H): HA 4.707 4.707 4.495 0.212 RESID 16 (H): CB 28.688 28.688 30.256 -1.567 RESID 16 (H): H 8.161 8.161 7.655 0.506 RESID 17 (K): N 120.978 120.978 119.298 1.680 RESID 17 (K): HA 4.342 4.342 4.101 0.241 RESID 17 (K): CA 56.868 56.868 58.607 -1.739 RESID 17 (K): H 8.083 8.083 8.084 -0.001 RESID 18 (K): N 121.764 121.764 117.563 4.201 RESID 18 (K): HA 4.345 4.345 4.191 0.154 RESID 18 (K): CA 56.667 56.667 57.000 -0.333 RESID 18 (K): H 8.235 8.235 7.807 0.428 RESID 19 (K): N 122.420 122.420 119.350 3.070 RESID 19 (K): HA 4.415 4.415 4.046 0.369 RESID 19 (K): CA 56.747 56.747 56.872 -0.125 RESID 19 (K): CB 33.447 33.447 31.001 2.446 RESID 19 (K): H 8.397 8.397 7.995 0.402 RESID 20 (T): N 114.054 114.054 116.304 -2.250 RESID 20 (T): HA 4.417 4.417 4.484 -0.067 RESID 20 (T): CA 61.883 61.883 61.193 0.690 RESID 20 (T): CB 69.985 69.985 69.872 0.113 RESID 20 (T): H 8.093 8.093 8.090 0.003 RESID 21 (G): N 110.822 110.822 113.976 -3.154 RESID 21 (G): CA 45.340 45.340 45.944 -0.605 RESID 21 (G): H 8.360 8.360 8.423 -0.063 RESID 22 (G): N 107.828 107.828 108.241 -0.413 RESID 22 (G): CA 44.858 44.858 45.136 -0.278 RESID 22 (G): H 8.144 8.144 8.036 0.108 RESID 23 (Y): N 119.305 119.305 121.651 -2.346 RESID 23 (Y): HA 4.518 4.518 4.258 0.260 RESID 23 (Y): H 7.871 7.871 8.038 -0.167 RESID 24 (P): HA 4.391 4.391 4.396 -0.005 RESID 24 (P): CA 64.648 64.648 64.476 0.172 RESID 24 (P): CB 31.704 31.704 32.351 -0.647 RESID 25 (W): N 113.569 113.569 115.752 -2.183 RESID 25 (W): HA 4.390 4.390 4.983 -0.593 RESID 25 (W): CB 28.629 28.629 29.130 -0.501 RESID 25 (W): H 6.927 6.927 7.268 -0.341 RESID 26 (E): N 120.107 120.107 121.150 -1.043 RESID 26 (E): HA 4.469 4.469 4.524 -0.055 RESID 26 (E): CA 55.878 55.878 55.993 -0.115 RESID 26 (E): CB 28.941 28.941 28.747 0.194 RESID 26 (E): H 7.657 7.657 7.423 0.234 RESID 27 (R): N 120.913 120.913 117.880 3.033 RESID 27 (R): HA 4.365 4.365 4.597 -0.232 RESID 27 (R): CA 56.543 56.543 55.627 0.916 RESID 27 (R): CB 30.906 30.906 29.798 1.108 RESID 27 (R): H 8.164 8.164 7.363 0.801 RESID 28 (G): N 109.371 109.371 110.013 -0.642 RESID 28 (G): CA 45.470 45.470 45.801 -0.331 RESID 28 (G): H 8.487 8.487 8.289 0.198 RESID 29 (K): N 120.511 120.511 119.938 0.573 RESID 29 (K): HA 4.417 4.417 4.504 -0.087 RESID 29 (K): CA 56.055 56.055 56.596 -0.541 RESID 29 (K): CB 33.128 33.128 32.746 0.382 RESID 29 (K): H 8.116 8.116 8.480 -0.364 N HA C CA CB H RESID 3 (T): 0.959 -0.283 ----- 4.049 0.547 0.569 RESID 4 (I): -1.740 0.073 ----- 1.146 0.358 0.445 RESID 5 (L): 0.195 0.223 ----- -0.610 0.287 -0.185 RESID 6 (R): -0.122 0.058 ----- 0.637 0.542 0.235 RESID 7 (F): -2.323 0.025 ----- ----- -0.142 0.135 RESID 8 (V): -2.869 0.615 ----- -1.196 1.183 -0.681 RESID 9 (A): -0.850 0.250 ----- -1.084 0.732 0.190 RESID 10 (G): -0.558 ----- ----- -1.062 ----- 0.305 RESID 11 (Y): -1.487 0.181 ----- -0.504 ----- 0.447 RESID 12 (D): -0.591 0.167 ----- -1.002 -2.489 -0.195 RESID 13 (I): 1.079 0.121 ----- -1.145 0.239 0.965 RESID 14 (A): 1.305 0.314 ----- -1.428 1.156 0.025 RESID 15 (S): 0.130 0.276 ----- -1.197 0.377 0.003 RESID 16 (H): -0.839 0.212 ----- ----- -1.567 0.506 RESID 17 (K): 1.680 0.241 ----- -1.739 ----- -0.001 RESID 18 (K): 4.201 0.154 ----- -0.333 ----- 0.428 RESID 19 (K): 3.070 0.369 ----- -0.125 2.446 0.402 RESID 20 (T): -2.250 -0.067 ----- 0.690 0.113 0.003 RESID 21 (G): -3.154 ----- ----- -0.605 ----- -0.063 RESID 22 (G): -0.413 ----- ----- -0.278 ----- 0.108 RESID 23 (Y): -2.346 0.260 ----- ----- ----- -0.167 RESID 24 (P): ----- -0.005 ----- 0.172 -0.647 ----- RESID 25 (W): -2.183 -0.593 ----- ----- -0.501 -0.341 RESID 26 (E): -1.043 -0.055 ----- -0.115 0.194 0.234 RESID 27 (R): 3.033 -0.232 ----- 0.916 1.108 0.801 RESID 28 (G): -0.642 ----- ----- -0.331 ----- 0.198 RESID 29 (K): 0.573 -0.087 ----- -0.541 0.382 -0.364 DATA CS_STAT_INFO N RMS: 1.869 ppm Count: 27 Average Difference: 0.201 +/- 1.894 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 32 Average Difference: -0.087 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 24 Average Difference: 0.221 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 20 Average Difference: -0.231 +/- 1.027 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 27 Average Difference: -0.168 +/- 0.370 ppm