For BMRB entry 25433: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 120.282 1.018 RESID 7 (N): CB 30.000 30.000 36.914 -6.914 RESID 7 (N): H 8.535 8.535 8.322 0.213 RESID 8 (E): N 119.801 119.801 120.365 -0.564 RESID 8 (E): HA 4.440 4.440 4.415 0.025 RESID 8 (E): C 175.693 175.693 175.447 0.246 RESID 8 (E): CA 55.855 55.855 54.576 1.279 RESID 8 (E): CB 31.029 31.029 31.131 -0.102 RESID 8 (E): H 8.372 8.372 7.906 0.466 RESID 9 (D): N 120.567 120.567 119.204 1.363 RESID 9 (D): HA 4.727 4.727 4.269 0.458 RESID 9 (D): C 175.618 175.618 173.855 1.763 RESID 9 (D): CA 54.857 54.857 56.618 -1.761 RESID 9 (D): CB 41.330 41.330 40.747 0.583 RESID 9 (D): H 8.158 8.158 7.658 0.500 RESID 10 (W): N 116.757 116.757 117.304 -0.547 RESID 10 (W): HA 5.014 5.014 4.804 0.209 RESID 10 (W): C 173.732 173.732 173.560 0.172 RESID 10 (W): CA 54.037 54.037 56.089 -2.052 RESID 10 (W): CB 31.370 31.370 30.571 0.799 RESID 10 (W): H 8.476 8.476 8.057 0.419 RESID 11 (L): N 122.486 122.486 126.576 -4.090 RESID 11 (L): HA 4.519 4.519 4.645 -0.126 RESID 11 (L): C 176.547 176.547 176.788 -0.241 RESID 11 (L): CA 53.317 53.317 53.858 -0.541 RESID 11 (L): CB 43.660 43.660 42.199 1.461 RESID 11 (L): H 8.810 8.810 8.430 0.380 RESID 12 (C): N 126.739 126.739 125.650 1.089 RESID 12 (C): HA 4.587 4.587 4.554 0.033 RESID 12 (C): C 177.636 177.636 175.656 1.980 RESID 12 (C): CA 59.506 59.506 59.593 -0.087 RESID 12 (C): CB 31.330 31.330 29.332 1.998 RESID 12 (C): H 8.574 8.574 8.021 0.553 RESID 13 (N): N 127.516 127.516 122.591 4.925 RESID 13 (N): HA 4.534 4.534 4.736 -0.202 RESID 13 (N): C 175.471 175.471 175.296 0.175 RESID 13 (N): CA 54.972 54.972 54.262 0.710 RESID 13 (N): CB 38.776 38.776 38.280 0.496 RESID 13 (N): H 9.229 9.229 8.982 0.247 RESID 14 (K): N 120.919 120.919 119.120 1.799 RESID 14 (K): HA 4.359 4.359 4.561 -0.202 RESID 14 (K): C 178.199 178.199 177.924 0.275 RESID 14 (K): CA 57.428 57.428 57.357 0.071 RESID 14 (K): CB 32.706 32.706 34.241 -1.535 RESID 14 (K): H 9.274 9.274 8.012 1.262 RESID 15 (C): N 119.236 119.236 114.750 4.486 RESID 15 (C): HA 4.722 4.722 4.448 0.274 RESID 15 (C): CB 32.353 32.353 27.607 4.746 RESID 15 (C): H 9.014 9.014 7.978 1.036 RESID 16 (G): N 110.235 110.235 110.551 -0.316 RESID 16 (G): CA 46.295 46.295 45.579 0.716 RESID 16 (G): H 7.817 7.817 7.983 -0.166 RESID 17 (V): N 121.337 121.337 114.935 6.402 RESID 17 (V): HA 4.250 4.250 4.245 0.005 RESID 17 (V): CA 61.124 61.124 60.989 0.135 RESID 17 (V): CB 33.392 33.392 33.370 0.022 RESID 17 (V): H 8.220 8.220 7.098 1.122 RESID 18 (Q): N 121.310 121.310 124.843 -3.533 RESID 18 (Q): HA 4.353 4.353 4.323 0.030 RESID 18 (Q): C 174.823 174.823 174.985 -0.162 RESID 18 (Q): CA 55.308 55.308 55.319 -0.011 RESID 18 (Q): CB 29.505 29.505 28.682 0.823 RESID 18 (Q): H 8.218 8.218 8.661 -0.443 RESID 19 (N): N 122.482 122.482 122.394 0.088 RESID 19 (N): HA 4.490 4.490 4.798 -0.308 RESID 19 (N): C 173.360 173.360 174.945 -1.585 RESID 19 (N): CA 52.058 52.058 51.878 0.180 RESID 19 (N): CB 43.372 43.372 39.279 4.093 RESID 19 (N): H 9.041 9.041 7.904 1.137 RESID 20 (F): N 117.484 117.484 119.354 -1.870 RESID 20 (F): HA 4.658 4.658 4.473 0.185 RESID 20 (F): C 176.810 176.810 175.508 1.302 RESID 20 (F): CA 56.786 56.786 56.962 -0.176 RESID 20 (F): CB 40.003 40.003 38.146 1.857 RESID 20 (F): H 7.846 7.846 8.508 -0.662 RESID 21 (K): N 120.464 120.464 114.269 6.195 RESID 21 (K): HA 4.128 4.128 3.810 0.318 RESID 21 (K): C 176.254 176.254 177.166 -0.912 RESID 21 (K): CA 58.878 58.878 58.787 0.091 RESID 21 (K): CB 32.334 32.334 30.471 1.863 RESID 21 (K): H 8.516 8.516 8.045 0.471 RESID 22 (R): N 112.820 112.820 117.744 -4.924 RESID 22 (R): HA 4.229 4.229 4.487 -0.258 RESID 22 (R): C 176.851 176.851 175.915 0.936 RESID 22 (R): CA 56.426 56.426 55.270 1.156 RESID 22 (R): CB 29.732 29.732 30.773 -1.041 RESID 22 (R): H 7.125 7.125 8.062 -0.937 RESID 23 (R): N 119.307 119.307 121.528 -2.221 RESID 23 (R): HA 4.382 4.382 4.473 -0.091 RESID 23 (R): C 177.143 177.143 177.446 -0.303 RESID 23 (R): CA 57.037 57.037 56.519 0.518 RESID 23 (R): CB 30.944 30.944 30.180 0.764 RESID 23 (R): H 8.349 8.349 7.950 0.399 RESID 24 (E): N 120.195 120.195 125.079 -4.884 RESID 24 (E): HA 4.264 4.264 4.108 0.156 RESID 24 (E): C 176.371 176.371 176.384 -0.013 RESID 24 (E): CA 56.975 56.975 58.824 -1.849 RESID 24 (E): CB 30.819 30.819 30.502 0.317 RESID 24 (E): H 8.967 8.967 9.001 -0.034 RESID 25 (K): N 116.632 116.632 116.677 -0.045 RESID 25 (K): HA 4.906 4.906 5.253 -0.347 RESID 25 (K): C 174.820 174.820 176.131 -1.311 RESID 25 (K): CA 54.064 54.064 54.318 -0.254 RESID 25 (K): CB 35.743 35.743 36.038 -0.295 RESID 25 (K): H 7.862 7.862 7.849 0.013 RESID 26 (C): N 124.535 124.535 119.922 4.613 RESID 26 (C): HA 4.181 4.181 4.511 -0.330 RESID 26 (C): C 178.895 178.895 176.521 2.374 RESID 26 (C): CA 59.174 59.174 60.944 -1.770 RESID 26 (C): CB 30.942 30.942 28.194 2.748 RESID 26 (C): H 8.678 8.678 8.627 0.051 RESID 27 (F): N 129.286 129.286 122.805 6.481 RESID 27 (F): HA 4.350 4.350 4.342 0.008 RESID 27 (F): C 174.408 174.408 175.713 -1.305 RESID 27 (F): CA 59.726 59.726 60.376 -0.650 RESID 27 (F): CB 38.424 38.424 38.380 0.044 RESID 27 (F): H 9.344 9.344 9.116 0.228 RESID 28 (K): N 124.525 124.525 115.756 8.769 RESID 28 (K): HA 4.063 4.063 4.211 -0.148 RESID 28 (K): C 177.362 177.362 176.740 0.622 RESID 28 (K): CA 57.244 57.244 56.297 0.947 RESID 28 (K): CB 33.310 33.310 31.414 1.896 RESID 28 (K): H 8.765 8.765 7.504 1.261 RESID 29 (C): N 117.596 117.596 119.820 -2.224 RESID 29 (C): HA 4.797 4.797 4.629 0.168 RESID 29 (C): C 177.501 177.501 175.797 1.704 RESID 29 (C): CA 58.921 58.921 59.121 -0.200 RESID 29 (C): CB 32.088 32.088 27.082 5.006 RESID 29 (C): H 8.357 8.357 8.230 0.127 RESID 30 (G): N 110.623 110.623 108.267 2.356 RESID 30 (G): CA 46.135 46.135 45.414 0.720 RESID 30 (G): H 7.519 7.519 7.641 -0.122 RESID 31 (V): N 122.592 122.592 119.977 2.615 RESID 31 (V): HA 4.348 4.348 4.312 0.036 RESID 31 (V): CA 61.591 61.591 59.726 1.865 RESID 31 (V): CB 32.238 32.238 33.183 -0.945 RESID 31 (V): H 8.120 8.120 7.909 0.211 RESID 32 (P): HA 4.650 4.650 4.637 0.013 RESID 32 (P): C 176.413 176.413 176.798 -0.385 RESID 32 (P): CA 62.772 62.772 62.636 0.136 RESID 32 (P): CB 32.650 32.650 32.101 0.549 RESID 33 (K): N 122.957 122.957 124.183 -1.226 RESID 33 (K): HA 3.109 3.109 2.971 0.138 RESID 33 (K): C 176.726 176.726 178.132 -1.406 RESID 33 (K): CA 58.359 58.359 58.164 0.195 RESID 33 (K): CB 32.700 32.700 31.462 1.238 RESID 33 (K): H 7.956 7.956 8.288 -0.332 RESID 34 (S): N 112.323 112.323 114.351 -2.028 RESID 34 (S): HA 4.138 4.138 4.204 -0.066 RESID 34 (S): C 175.141 175.141 175.496 -0.355 RESID 34 (S): CA 59.160 59.160 60.807 -1.647 RESID 34 (S): CB 62.820 62.820 62.654 0.166 RESID 34 (S): H 8.139 8.139 8.292 -0.153 RESID 35 (E): N 120.171 120.171 119.818 0.353 RESID 35 (E): HA 4.251 4.251 4.329 -0.078 RESID 35 (E): C 176.796 176.796 175.255 1.541 RESID 35 (E): CA 56.589 56.589 55.551 1.038 RESID 35 (E): CB 30.584 30.584 29.977 0.607 RESID 35 (E): H 7.750 7.750 7.783 -0.033 RESID 36 (A): N 122.364 122.364 121.890 0.474 RESID 36 (A): HA 4.272 4.272 4.514 -0.242 RESID 36 (A): C 177.942 177.942 176.463 1.479 RESID 36 (A): CA 52.881 52.881 50.859 2.022 RESID 36 (A): CB 20.587 20.587 21.160 -0.574 RESID 36 (A): H 8.216 8.216 7.089 1.127 RESID 37 (E): N 117.040 117.040 120.609 -3.569 RESID 37 (E): HA 4.353 4.353 4.171 0.182 RESID 37 (E): C 176.592 176.592 176.114 0.478 RESID 37 (E): CA 56.475 56.475 57.256 -0.781 RESID 37 (E): CB 30.170 30.170 29.779 0.391 RESID 37 (E): H 8.161 8.161 8.627 -0.466 RESID 38 (Q): N 120.895 120.895 123.699 -2.804 RESID 38 (Q): HA 4.254 4.254 4.181 0.073 RESID 38 (Q): C 175.615 175.615 175.524 0.091 RESID 38 (Q): CA 55.689 55.689 55.706 -0.017 RESID 38 (Q): CB 29.560 29.560 29.658 -0.098 RESID 38 (Q): H 8.262 8.262 8.433 -0.171 RESID 39 (K): N 122.996 122.996 123.323 -0.327 RESID 39 (K): HA 4.296 4.296 4.539 -0.243 RESID 39 (K): C 176.240 176.240 176.294 -0.054 RESID 39 (K): CA 55.795 55.795 54.697 1.098 RESID 39 (K): CB 32.981 32.981 33.659 -0.678 RESID 39 (K): H 8.416 8.416 8.174 0.242 RESID 40 (L): N 123.709 123.709 121.857 1.852 RESID 40 (L): HA 4.575 4.575 4.536 0.039 RESID 40 (L): CA 52.786 52.786 53.669 -0.883 RESID 40 (L): CB 41.468 41.468 41.352 0.116 RESID 40 (L): H 8.292 8.292 8.410 -0.118 RESID 41 (P): HA 4.348 4.348 4.345 0.003 RESID 41 (P): CA 61.562 61.562 63.813 -2.251 RESID 41 (P): CB 32.340 32.340 30.737 1.603 N HA C CA CB H RESID 8 (E): -0.564 0.025 0.246 1.279 -0.102 0.466 RESID 9 (D): 1.363 0.458 1.763 -1.761 0.583 0.500 RESID 10 (W): -0.547 0.209 0.172 -2.052 0.799 0.419 RESID 11 (L): -4.090 -0.126 -0.241 -0.541 1.461 0.380 RESID 12 (C): 1.089 0.033 1.980 -0.087 1.998 0.553 RESID 13 (N): 4.925 -0.202 0.175 0.710 0.496 0.247 RESID 14 (K): 1.799 -0.202 0.275 0.071 -1.535 1.262 RESID 15 (C): 4.486 0.274 ----- ----- 4.746 1.036 RESID 16 (G): -0.316 ----- ----- 0.716 ----- -0.166 RESID 17 (V): 6.402 0.005 ----- 0.135 0.022 1.122 RESID 18 (Q): -3.533 0.030 -0.162 -0.011 0.823 -0.443 RESID 19 (N): 0.088 -0.308 -1.585 0.180 4.093 1.137 RESID 20 (F): -1.870 0.185 1.302 -0.176 1.857 -0.662 RESID 21 (K): 6.195 0.318 -0.912 0.091 1.863 0.471 RESID 22 (R): -4.924 -0.258 0.936 1.156 -1.041 -0.937 RESID 23 (R): -2.221 -0.091 -0.303 0.518 0.764 0.399 RESID 24 (E): -4.884 0.156 -0.013 -1.849 0.317 -0.034 RESID 25 (K): -0.045 -0.347 -1.311 -0.254 -0.295 0.013 RESID 26 (C): 4.613 -0.330 2.374 -1.770 2.748 0.051 RESID 27 (F): 6.481 0.008 -1.305 -0.650 0.044 0.228 RESID 28 (K): 8.769 -0.148 0.622 0.947 1.896 1.261 RESID 29 (C): -2.224 0.168 1.704 -0.200 5.006 0.127 RESID 30 (G): 2.356 ----- ----- 0.720 ----- -0.122 RESID 31 (V): 2.615 0.036 ----- 1.865 -0.945 0.211 RESID 32 (P): ----- 0.013 -0.385 0.136 0.549 ----- RESID 33 (K): -1.226 0.138 -1.406 0.195 1.238 -0.332 RESID 34 (S): -2.028 -0.066 -0.355 -1.647 0.166 -0.153 RESID 35 (E): 0.353 -0.078 1.541 1.038 0.607 -0.033 RESID 36 (A): 0.474 -0.242 1.479 2.022 -0.574 1.127 RESID 37 (E): -3.569 0.182 0.478 -0.781 0.391 -0.466 RESID 38 (Q): -2.804 0.073 0.091 -0.017 -0.098 -0.171 RESID 39 (K): -0.327 -0.243 -0.054 1.098 -0.678 0.242 RESID 40 (L): 1.852 0.039 ----- -0.883 0.116 -0.118 RESID 41 (P): ----- 0.003 ----- -2.251 1.603 ----- DATA CS_STAT_INFO N RMS: 3.504 ppm Count: 33 Average Difference: -0.597 +/- 3.506 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 32 Average Difference: 0.009 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 1.101 ppm Count: 27 Average Difference: -0.263 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 33 Average Difference: 0.062 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 2.126 ppm Count: 33 Average Difference: -0.667 +/- 2.050 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 33 Average Difference: -0.237 +/- 0.557 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 119.729 1.571 RESID 7 (N): CB 30.000 30.000 39.019 -9.019 RESID 7 (N): H 8.535 8.535 7.831 0.704 RESID 8 (E): N 119.801 119.801 120.979 -1.178 RESID 8 (E): HA 4.440 4.440 4.318 0.122 RESID 8 (E): C 175.693 175.693 175.879 -0.186 RESID 8 (E): CA 55.855 55.855 55.898 -0.043 RESID 8 (E): CB 31.029 31.029 30.166 0.863 RESID 8 (E): H 8.372 8.372 8.804 -0.432 RESID 9 (D): N 120.567 120.567 119.645 0.922 RESID 9 (D): HA 4.727 4.727 4.623 0.104 RESID 9 (D): C 175.618 175.618 176.639 -1.021 RESID 9 (D): CA 54.857 54.857 54.758 0.099 RESID 9 (D): CB 41.330 41.330 41.289 0.041 RESID 9 (D): H 8.158 8.158 7.980 0.178 RESID 10 (W): N 116.757 116.757 119.243 -2.486 RESID 10 (W): HA 5.014 5.014 4.869 0.145 RESID 10 (W): C 173.732 173.732 174.520 -0.788 RESID 10 (W): CA 54.037 54.037 55.868 -1.831 RESID 10 (W): CB 31.370 31.370 30.122 1.248 RESID 10 (W): H 8.476 8.476 7.874 0.602 RESID 11 (L): N 122.486 122.486 121.480 1.006 RESID 11 (L): HA 4.519 4.519 5.454 -0.935 RESID 11 (L): C 176.547 176.547 177.283 -0.736 RESID 11 (L): CA 53.317 53.317 52.947 0.370 RESID 11 (L): CB 43.660 43.660 42.843 0.817 RESID 11 (L): H 8.810 8.810 8.497 0.313 RESID 12 (C): N 126.739 126.739 121.642 5.097 RESID 12 (C): HA 4.587 4.587 4.736 -0.149 RESID 12 (C): C 177.636 177.636 176.160 1.476 RESID 12 (C): CA 59.506 59.506 59.361 0.145 RESID 12 (C): CB 31.330 31.330 29.698 1.632 RESID 12 (C): H 8.574 8.574 8.472 0.102 RESID 13 (N): N 127.516 127.516 122.808 4.708 RESID 13 (N): HA 4.534 4.534 4.641 -0.107 RESID 13 (N): C 175.471 175.471 175.872 -0.401 RESID 13 (N): CA 54.972 54.972 54.962 0.010 RESID 13 (N): CB 38.776 38.776 38.672 0.104 RESID 13 (N): H 9.229 9.229 8.930 0.299 RESID 14 (K): N 120.919 120.919 119.681 1.238 RESID 14 (K): HA 4.359 4.359 4.440 -0.081 RESID 14 (K): C 178.199 178.199 178.083 0.116 RESID 14 (K): CA 57.428 57.428 57.893 -0.465 RESID 14 (K): CB 32.706 32.706 33.284 -0.578 RESID 14 (K): H 9.274 9.274 8.016 1.258 RESID 15 (C): N 119.236 119.236 112.954 6.282 RESID 15 (C): HA 4.722 4.722 4.499 0.223 RESID 15 (C): CB 32.353 32.353 27.018 5.335 RESID 15 (C): H 9.014 9.014 7.991 1.023 RESID 16 (G): N 110.235 110.235 110.801 -0.566 RESID 16 (G): CA 46.295 46.295 45.877 0.418 RESID 16 (G): H 7.817 7.817 8.097 -0.280 RESID 17 (V): N 121.337 121.337 114.296 7.041 RESID 17 (V): HA 4.250 4.250 4.139 0.111 RESID 17 (V): CA 61.124 61.124 61.256 -0.132 RESID 17 (V): CB 33.392 33.392 33.014 0.378 RESID 17 (V): H 8.220 8.220 7.206 1.014 RESID 18 (Q): N 121.310 121.310 122.657 -1.347 RESID 18 (Q): HA 4.353 4.353 4.705 -0.352 RESID 18 (Q): C 174.823 174.823 175.207 -0.384 RESID 18 (Q): CA 55.308 55.308 54.363 0.945 RESID 18 (Q): CB 29.505 29.505 30.131 -0.626 RESID 18 (Q): H 8.218 8.218 8.524 -0.306 RESID 19 (N): N 122.482 122.482 124.307 -1.825 RESID 19 (N): HA 4.490 4.490 4.951 -0.461 RESID 19 (N): C 173.360 173.360 173.785 -0.425 RESID 19 (N): CA 52.058 52.058 52.104 -0.046 RESID 19 (N): CB 43.372 43.372 38.703 4.669 RESID 19 (N): H 9.041 9.041 7.902 1.139 RESID 20 (F): N 117.484 117.484 120.010 -2.526 RESID 20 (F): HA 4.658 4.658 4.772 -0.114 RESID 20 (F): C 176.810 176.810 175.962 0.848 RESID 20 (F): CA 56.786 56.786 55.731 1.055 RESID 20 (F): CB 40.003 40.003 38.502 1.501 RESID 20 (F): H 7.846 7.846 8.399 -0.553 RESID 21 (K): N 120.464 120.464 121.191 -0.727 RESID 21 (K): HA 4.128 4.128 3.572 0.556 RESID 21 (K): C 176.254 176.254 177.809 -1.555 RESID 21 (K): CA 58.878 58.878 59.677 -0.799 RESID 21 (K): CB 32.334 32.334 31.010 1.324 RESID 21 (K): H 8.516 8.516 7.711 0.805 RESID 22 (R): N 112.820 112.820 119.341 -6.521 RESID 22 (R): HA 4.229 4.229 4.039 0.190 RESID 22 (R): C 176.851 176.851 176.449 0.402 RESID 22 (R): CA 56.426 56.426 57.340 -0.914 RESID 22 (R): CB 29.732 29.732 30.053 -0.321 RESID 22 (R): H 7.125 7.125 7.825 -0.700 RESID 23 (R): N 119.307 119.307 119.130 0.177 RESID 23 (R): HA 4.382 4.382 4.293 0.089 RESID 23 (R): C 177.143 177.143 177.171 -0.028 RESID 23 (R): CA 57.037 57.037 56.119 0.918 RESID 23 (R): CB 30.944 30.944 29.097 1.847 RESID 23 (R): H 8.349 8.349 8.048 0.301 RESID 24 (E): N 120.195 120.195 124.763 -4.568 RESID 24 (E): HA 4.264 4.264 4.163 0.101 RESID 24 (E): C 176.371 176.371 176.712 -0.341 RESID 24 (E): CA 56.975 56.975 58.672 -1.697 RESID 24 (E): CB 30.819 30.819 30.047 0.772 RESID 24 (E): H 8.967 8.967 8.958 0.009 RESID 25 (K): N 116.632 116.632 116.283 0.349 RESID 25 (K): HA 4.906 4.906 5.224 -0.318 RESID 25 (K): C 174.820 174.820 176.383 -1.563 RESID 25 (K): CA 54.064 54.064 54.068 -0.004 RESID 25 (K): CB 35.743 35.743 35.638 0.105 RESID 25 (K): H 7.862 7.862 7.811 0.051 RESID 26 (C): N 124.535 124.535 119.729 4.806 RESID 26 (C): HA 4.181 4.181 4.456 -0.275 RESID 26 (C): C 178.895 178.895 176.616 2.279 RESID 26 (C): CA 59.174 59.174 60.629 -1.454 RESID 26 (C): CB 30.942 30.942 27.903 3.039 RESID 26 (C): H 8.678 8.678 8.630 0.048 RESID 27 (F): N 129.286 129.286 120.573 8.713 RESID 27 (F): HA 4.350 4.350 4.386 -0.036 RESID 27 (F): C 174.408 174.408 175.726 -1.318 RESID 27 (F): CA 59.726 59.726 59.071 0.655 RESID 27 (F): CB 38.424 38.424 38.317 0.107 RESID 27 (F): H 9.344 9.344 8.306 1.038 RESID 28 (K): N 124.525 124.525 115.301 9.224 RESID 28 (K): HA 4.063 4.063 4.342 -0.279 RESID 28 (K): C 177.362 177.362 176.295 1.067 RESID 28 (K): CA 57.244 57.244 56.493 0.751 RESID 28 (K): CB 33.310 33.310 31.668 1.642 RESID 28 (K): H 8.765 8.765 7.535 1.230 RESID 29 (C): N 117.596 117.596 120.414 -2.818 RESID 29 (C): HA 4.797 4.797 4.738 0.059 RESID 29 (C): C 177.501 177.501 175.794 1.707 RESID 29 (C): CA 58.921 58.921 58.863 0.058 RESID 29 (C): CB 32.088 32.088 27.231 4.857 RESID 29 (C): H 8.357 8.357 8.438 -0.081 RESID 30 (G): N 110.623 110.623 109.415 1.208 RESID 30 (G): CA 46.135 46.135 45.367 0.767 RESID 30 (G): H 7.519 7.519 7.659 -0.140 RESID 31 (V): N 122.592 122.592 119.991 2.601 RESID 31 (V): HA 4.348 4.348 4.311 0.037 RESID 31 (V): CA 61.591 61.591 59.446 2.146 RESID 31 (V): CB 32.238 32.238 33.641 -1.403 RESID 31 (V): H 8.120 8.120 7.924 0.196 RESID 32 (P): HA 4.650 4.650 4.561 0.089 RESID 32 (P): C 176.413 176.413 177.665 -1.252 RESID 32 (P): CA 62.772 62.772 62.634 0.138 RESID 32 (P): CB 32.650 32.650 32.241 0.409 RESID 33 (K): N 122.957 122.957 124.221 -1.264 RESID 33 (K): HA 3.109 3.109 3.144 -0.035 RESID 33 (K): C 176.726 176.726 177.990 -1.264 RESID 33 (K): CA 58.359 58.359 59.150 -0.791 RESID 33 (K): CB 32.700 32.700 31.823 0.877 RESID 33 (K): H 7.956 7.956 8.464 -0.508 RESID 34 (S): N 112.323 112.323 113.037 -0.714 RESID 34 (S): HA 4.138 4.138 4.110 0.028 RESID 34 (S): C 175.141 175.141 175.333 -0.192 RESID 34 (S): CA 59.160 59.160 60.956 -1.796 RESID 34 (S): CB 62.820 62.820 62.563 0.257 RESID 34 (S): H 8.139 8.139 8.542 -0.403 RESID 35 (E): N 120.171 120.171 118.227 1.944 RESID 35 (E): HA 4.251 4.251 4.470 -0.219 RESID 35 (E): C 176.796 176.796 177.396 -0.600 RESID 35 (E): CA 56.589 56.589 56.573 0.016 RESID 35 (E): CB 30.584 30.584 30.454 0.130 RESID 35 (E): H 7.750 7.750 7.560 0.190 RESID 36 (A): N 122.364 122.364 123.084 -0.720 RESID 36 (A): HA 4.272 4.272 4.163 0.109 RESID 36 (A): C 177.942 177.942 177.956 -0.014 RESID 36 (A): CA 52.881 52.881 53.483 -0.602 RESID 36 (A): CB 20.587 20.587 18.664 1.923 RESID 36 (A): H 8.216 8.216 7.042 1.174 RESID 37 (E): N 117.040 117.040 117.974 -0.934 RESID 37 (E): HA 4.353 4.353 4.339 0.014 RESID 37 (E): C 176.592 176.592 176.014 0.578 RESID 37 (E): CA 56.475 56.475 54.911 1.564 RESID 37 (E): CB 30.170 30.170 30.286 -0.116 RESID 37 (E): H 8.161 8.161 7.755 0.406 RESID 38 (Q): N 120.895 120.895 119.178 1.717 RESID 38 (Q): HA 4.254 4.254 4.123 0.131 RESID 38 (Q): C 175.615 175.615 175.594 0.021 RESID 38 (Q): CA 55.689 55.689 56.304 -0.615 RESID 38 (Q): CB 29.560 29.560 28.547 1.014 RESID 38 (Q): H 8.262 8.262 8.371 -0.109 RESID 39 (K): N 122.996 122.996 124.589 -1.593 RESID 39 (K): HA 4.296 4.296 4.281 0.015 RESID 39 (K): C 176.240 176.240 176.403 -0.163 RESID 39 (K): CA 55.795 55.795 56.237 -0.442 RESID 39 (K): CB 32.981 32.981 32.920 0.061 RESID 39 (K): H 8.416 8.416 8.367 0.049 RESID 40 (L): N 123.709 123.709 126.146 -2.437 RESID 40 (L): HA 4.575 4.575 4.538 0.037 RESID 40 (L): CA 52.786 52.786 52.781 0.005 RESID 40 (L): CB 41.468 41.468 41.652 -0.184 RESID 40 (L): H 8.292 8.292 8.179 0.113 RESID 41 (P): HA 4.348 4.348 4.434 -0.086 RESID 41 (P): CA 61.562 61.562 63.584 -2.022 RESID 41 (P): CB 32.340 32.340 30.773 1.567 N HA C CA CB H RESID 8 (E): -1.178 0.122 -0.186 -0.043 0.863 -0.432 RESID 9 (D): 0.922 0.104 -1.021 0.099 0.041 0.178 RESID 10 (W): -2.486 0.145 -0.788 -1.831 1.248 0.602 RESID 11 (L): 1.006 -0.935 -0.736 0.370 0.817 0.313 RESID 12 (C): 5.097 -0.149 1.476 0.145 1.632 0.102 RESID 13 (N): 4.708 -0.107 -0.401 0.010 0.104 0.299 RESID 14 (K): 1.238 -0.081 0.116 -0.465 -0.578 1.258 RESID 15 (C): 6.282 0.223 ----- ----- 5.335 1.023 RESID 16 (G): -0.566 ----- ----- 0.418 ----- -0.280 RESID 17 (V): 7.041 0.111 ----- -0.132 0.378 1.014 RESID 18 (Q): -1.347 -0.352 -0.384 0.945 -0.626 -0.306 RESID 19 (N): -1.825 -0.461 -0.425 -0.046 4.669 1.139 RESID 20 (F): -2.526 -0.114 0.848 1.055 1.501 -0.553 RESID 21 (K): -0.727 0.556 -1.555 -0.799 1.324 0.805 RESID 22 (R): -6.521 0.190 0.402 -0.914 -0.321 -0.700 RESID 23 (R): 0.177 0.089 -0.028 0.918 1.847 0.301 RESID 24 (E): -4.568 0.101 -0.341 -1.697 0.772 0.009 RESID 25 (K): 0.349 -0.318 -1.563 -0.004 0.105 0.051 RESID 26 (C): 4.806 -0.275 2.279 -1.454 3.039 0.048 RESID 27 (F): 8.713 -0.036 -1.318 0.655 0.107 1.038 RESID 28 (K): 9.224 -0.279 1.067 0.751 1.642 1.230 RESID 29 (C): -2.818 0.059 1.707 0.058 4.857 -0.081 RESID 30 (G): 1.208 ----- ----- 0.767 ----- -0.140 RESID 31 (V): 2.601 0.037 ----- 2.146 -1.403 0.196 RESID 32 (P): ----- 0.089 -1.252 0.138 0.409 ----- RESID 33 (K): -1.264 -0.035 -1.264 -0.791 0.877 -0.508 RESID 34 (S): -0.714 0.028 -0.192 -1.796 0.257 -0.403 RESID 35 (E): 1.944 -0.219 -0.600 0.016 0.130 0.190 RESID 36 (A): -0.720 0.109 -0.014 -0.602 1.923 1.174 RESID 37 (E): -0.934 0.014 0.578 1.564 -0.116 0.406 RESID 38 (Q): 1.717 0.131 0.021 -0.615 1.014 -0.109 RESID 39 (K): -1.593 0.015 -0.163 -0.442 0.061 0.049 RESID 40 (L): -2.437 0.037 ----- 0.005 -0.184 0.113 RESID 41 (P): ----- -0.086 ----- -2.022 1.567 ----- DATA CS_STAT_INFO N RMS: 3.674 ppm Count: 33 Average Difference: -0.799 +/- 3.642 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 32 Average Difference: 0.040 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 27 Average Difference: 0.138 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 0.966 ppm Count: 33 Average Difference: 0.109 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 2.412 ppm Count: 33 Average Difference: -0.735 +/- 2.333 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 33 Average Difference: -0.265 +/- 0.568 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 119.365 1.935 RESID 7 (N): CB 30.000 30.000 39.188 -9.188 RESID 7 (N): H 8.535 8.535 7.800 0.735 RESID 8 (E): N 119.801 119.801 127.143 -7.342 RESID 8 (E): HA 4.440 4.440 4.340 0.100 RESID 8 (E): C 175.693 175.693 176.234 -0.541 RESID 8 (E): CA 55.855 55.855 55.810 0.045 RESID 8 (E): CB 31.029 31.029 30.547 0.481 RESID 8 (E): H 8.372 8.372 8.884 -0.512 RESID 9 (D): N 120.567 120.567 116.835 3.732 RESID 9 (D): HA 4.727 4.727 4.455 0.272 RESID 9 (D): C 175.618 175.618 174.874 0.744 RESID 9 (D): CA 54.857 54.857 56.626 -1.769 RESID 9 (D): CB 41.330 41.330 39.807 1.522 RESID 9 (D): H 8.158 8.158 8.035 0.123 RESID 10 (W): N 116.757 116.757 116.047 0.710 RESID 10 (W): HA 5.014 5.014 4.971 0.043 RESID 10 (W): C 173.732 173.732 173.479 0.253 RESID 10 (W): CA 54.037 54.037 55.328 -1.290 RESID 10 (W): CB 31.370 31.370 31.113 0.257 RESID 10 (W): H 8.476 8.476 7.709 0.767 RESID 11 (L): N 122.486 122.486 124.488 -2.002 RESID 11 (L): HA 4.519 4.519 5.047 -0.528 RESID 11 (L): C 176.547 176.547 176.483 0.064 RESID 11 (L): CA 53.317 53.317 53.327 -0.010 RESID 11 (L): CB 43.660 43.660 42.737 0.923 RESID 11 (L): H 8.810 8.810 8.454 0.356 RESID 12 (C): N 126.739 126.739 124.638 2.101 RESID 12 (C): HA 4.587 4.587 4.654 -0.067 RESID 12 (C): C 177.636 177.636 175.769 1.867 RESID 12 (C): CA 59.506 59.506 59.915 -0.409 RESID 12 (C): CB 31.330 31.330 29.720 1.610 RESID 12 (C): H 8.574 8.574 8.941 -0.367 RESID 13 (N): N 127.516 127.516 123.410 4.106 RESID 13 (N): HA 4.534 4.534 4.771 -0.237 RESID 13 (N): C 175.471 175.471 175.834 -0.363 RESID 13 (N): CA 54.972 54.972 54.922 0.050 RESID 13 (N): CB 38.776 38.776 39.025 -0.249 RESID 13 (N): H 9.229 9.229 9.030 0.199 RESID 14 (K): N 120.919 120.919 120.416 0.503 RESID 14 (K): HA 4.359 4.359 4.368 -0.009 RESID 14 (K): C 178.199 178.199 178.045 0.154 RESID 14 (K): CA 57.428 57.428 58.454 -1.026 RESID 14 (K): CB 32.706 32.706 32.954 -0.248 RESID 14 (K): H 9.274 9.274 8.253 1.021 RESID 15 (C): N 119.236 119.236 114.291 4.945 RESID 15 (C): HA 4.722 4.722 4.667 0.056 RESID 15 (C): CB 32.353 32.353 27.661 4.692 RESID 15 (C): H 9.014 9.014 7.936 1.078 RESID 16 (G): N 110.235 110.235 111.546 -1.311 RESID 16 (G): CA 46.295 46.295 45.422 0.873 RESID 16 (G): H 7.817 7.817 8.219 -0.402 RESID 17 (V): N 121.337 121.337 113.403 7.934 RESID 17 (V): HA 4.250 4.250 4.408 -0.158 RESID 17 (V): CA 61.124 61.124 60.261 0.863 RESID 17 (V): CB 33.392 33.392 33.968 -0.577 RESID 17 (V): H 8.220 8.220 7.258 0.962 RESID 18 (Q): N 121.310 121.310 124.049 -2.739 RESID 18 (Q): HA 4.353 4.353 4.399 -0.046 RESID 18 (Q): C 174.823 174.823 174.615 0.208 RESID 18 (Q): CA 55.308 55.308 54.896 0.412 RESID 18 (Q): CB 29.505 29.505 28.315 1.190 RESID 18 (Q): H 8.218 8.218 8.473 -0.255 RESID 19 (N): N 122.482 122.482 124.325 -1.843 RESID 19 (N): HA 4.490 4.490 4.734 -0.244 RESID 19 (N): C 173.360 173.360 174.012 -0.652 RESID 19 (N): CA 52.058 52.058 51.806 0.252 RESID 19 (N): CB 43.372 43.372 40.492 2.880 RESID 19 (N): H 9.041 9.041 7.625 1.416 RESID 20 (F): N 117.484 117.484 118.401 -0.917 RESID 20 (F): HA 4.658 4.658 4.455 0.203 RESID 20 (F): C 176.810 176.810 176.953 -0.143 RESID 20 (F): CA 56.786 56.786 59.078 -2.292 RESID 20 (F): CB 40.003 40.003 39.359 0.644 RESID 20 (F): H 7.846 7.846 8.771 -0.925 RESID 21 (K): N 120.464 120.464 121.553 -1.089 RESID 21 (K): HA 4.128 4.128 4.345 -0.217 RESID 21 (K): C 176.254 176.254 179.016 -2.762 RESID 21 (K): CA 58.878 58.878 59.266 -0.388 RESID 21 (K): CB 32.334 32.334 32.683 -0.349 RESID 21 (K): H 8.516 8.516 8.551 -0.035 RESID 22 (R): N 112.820 112.820 118.193 -5.373 RESID 22 (R): HA 4.229 4.229 4.225 0.004 RESID 22 (R): C 176.851 176.851 176.681 0.170 RESID 22 (R): CA 56.426 56.426 57.006 -0.580 RESID 22 (R): CB 29.732 29.732 29.639 0.094 RESID 22 (R): H 7.125 7.125 8.449 -1.324 RESID 23 (R): N 119.307 119.307 119.715 -0.408 RESID 23 (R): HA 4.382 4.382 4.379 0.003 RESID 23 (R): C 177.143 177.143 176.840 0.303 RESID 23 (R): CA 57.037 57.037 56.097 0.940 RESID 23 (R): CB 30.944 30.944 29.672 1.272 RESID 23 (R): H 8.349 8.349 8.054 0.295 RESID 24 (E): N 120.195 120.195 124.852 -4.657 RESID 24 (E): HA 4.264 4.264 4.161 0.103 RESID 24 (E): C 176.371 176.371 176.679 -0.308 RESID 24 (E): CA 56.975 56.975 58.890 -1.915 RESID 24 (E): CB 30.819 30.819 30.526 0.293 RESID 24 (E): H 8.967 8.967 8.984 -0.017 RESID 25 (K): N 116.632 116.632 116.035 0.597 RESID 25 (K): HA 4.906 4.906 5.130 -0.224 RESID 25 (K): C 174.820 174.820 176.451 -1.631 RESID 25 (K): CA 54.064 54.064 54.358 -0.294 RESID 25 (K): CB 35.743 35.743 36.444 -0.701 RESID 25 (K): H 7.862 7.862 7.916 -0.054 RESID 26 (C): N 124.535 124.535 118.441 6.094 RESID 26 (C): HA 4.181 4.181 5.003 -0.823 RESID 26 (C): C 178.895 178.895 177.167 1.728 RESID 26 (C): CA 59.174 59.174 61.670 -2.496 RESID 26 (C): CB 30.942 30.942 27.596 3.346 RESID 26 (C): H 8.678 8.678 8.705 -0.027 RESID 27 (F): N 129.286 129.286 121.454 7.832 RESID 27 (F): HA 4.350 4.350 4.350 0.000 RESID 27 (F): C 174.408 174.408 175.850 -1.442 RESID 27 (F): CA 59.726 59.726 59.859 -0.133 RESID 27 (F): CB 38.424 38.424 38.608 -0.184 RESID 27 (F): H 9.344 9.344 9.204 0.140 RESID 28 (K): N 124.525 124.525 114.546 9.979 RESID 28 (K): HA 4.063 4.063 4.128 -0.065 RESID 28 (K): C 177.362 177.362 176.445 0.917 RESID 28 (K): CA 57.244 57.244 56.004 1.240 RESID 28 (K): CB 33.310 33.310 31.462 1.847 RESID 28 (K): H 8.765 8.765 7.531 1.234 RESID 29 (C): N 117.596 117.596 120.087 -2.491 RESID 29 (C): HA 4.797 4.797 4.438 0.359 RESID 29 (C): C 177.501 177.501 175.328 2.173 RESID 29 (C): CA 58.921 58.921 59.691 -0.770 RESID 29 (C): CB 32.088 32.088 27.366 4.722 RESID 29 (C): H 8.357 8.357 8.217 0.140 RESID 30 (G): N 110.623 110.623 111.407 -0.784 RESID 30 (G): CA 46.135 46.135 44.561 1.574 RESID 30 (G): H 7.519 7.519 8.433 -0.914 RESID 31 (V): N 122.592 122.592 122.671 -0.079 RESID 31 (V): HA 4.348 4.348 4.553 -0.205 RESID 31 (V): CA 61.591 61.591 58.382 3.209 RESID 31 (V): CB 32.238 32.238 34.997 -2.759 RESID 31 (V): H 8.120 8.120 7.414 0.706 RESID 32 (P): HA 4.650 4.650 4.592 0.058 RESID 32 (P): C 176.413 176.413 177.459 -1.046 RESID 32 (P): CA 62.772 62.772 62.333 0.439 RESID 32 (P): CB 32.650 32.650 32.343 0.307 RESID 33 (K): N 122.957 122.957 123.177 -0.220 RESID 33 (K): HA 3.109 3.109 2.939 0.170 RESID 33 (K): C 176.726 176.726 177.775 -1.049 RESID 33 (K): CA 58.359 58.359 59.125 -0.766 RESID 33 (K): CB 32.700 32.700 31.969 0.731 RESID 33 (K): H 7.956 7.956 8.458 -0.502 RESID 34 (S): N 112.323 112.323 113.062 -0.739 RESID 34 (S): HA 4.138 4.138 4.090 0.048 RESID 34 (S): C 175.141 175.141 175.074 0.067 RESID 34 (S): CA 59.160 59.160 61.316 -2.156 RESID 34 (S): CB 62.820 62.820 62.801 0.019 RESID 34 (S): H 8.139 8.139 8.351 -0.212 RESID 35 (E): N 120.171 120.171 119.278 0.893 RESID 35 (E): HA 4.251 4.251 4.330 -0.079 RESID 35 (E): C 176.796 176.796 175.005 1.791 RESID 35 (E): CA 56.589 56.589 55.433 1.156 RESID 35 (E): CB 30.584 30.584 29.512 1.072 RESID 35 (E): H 7.750 7.750 7.426 0.324 RESID 36 (A): N 122.364 122.364 120.898 1.466 RESID 36 (A): HA 4.272 4.272 4.452 -0.180 RESID 36 (A): C 177.942 177.942 176.315 1.627 RESID 36 (A): CA 52.881 52.881 52.392 0.489 RESID 36 (A): CB 20.587 20.587 20.240 0.347 RESID 36 (A): H 8.216 8.216 7.324 0.892 RESID 37 (E): N 117.040 117.040 123.297 -6.257 RESID 37 (E): HA 4.353 4.353 4.384 -0.031 RESID 37 (E): C 176.592 176.592 175.557 1.035 RESID 37 (E): CA 56.475 56.475 55.466 1.009 RESID 37 (E): CB 30.170 30.170 28.582 1.588 RESID 37 (E): H 8.161 8.161 7.810 0.351 RESID 38 (Q): N 120.895 120.895 124.149 -3.254 RESID 38 (Q): HA 4.254 4.254 4.136 0.118 RESID 38 (Q): C 175.615 175.615 176.651 -1.036 RESID 38 (Q): CA 55.689 55.689 56.758 -1.069 RESID 38 (Q): CB 29.560 29.560 29.336 0.224 RESID 38 (Q): H 8.262 8.262 7.864 0.398 RESID 39 (K): N 122.996 122.996 125.791 -2.795 RESID 39 (K): HA 4.296 4.296 4.316 -0.020 RESID 39 (K): C 176.240 176.240 176.059 0.181 RESID 39 (K): CA 55.795 55.795 55.824 -0.029 RESID 39 (K): CB 32.981 32.981 30.668 2.313 RESID 39 (K): H 8.416 8.416 8.702 -0.286 RESID 40 (L): N 123.709 123.709 125.361 -1.652 RESID 40 (L): HA 4.575 4.575 4.507 0.068 RESID 40 (L): CA 52.786 52.786 54.108 -1.322 RESID 40 (L): CB 41.468 41.468 41.462 0.006 RESID 40 (L): H 8.292 8.292 7.721 0.571 RESID 41 (P): HA 4.348 4.348 4.503 -0.155 RESID 41 (P): CA 61.562 61.562 62.043 -0.481 RESID 41 (P): CB 32.340 32.340 32.422 -0.082 N HA C CA CB H RESID 8 (E): -7.342 0.100 -0.541 0.045 0.481 -0.512 RESID 9 (D): 3.732 0.272 0.744 -1.769 1.522 0.123 RESID 10 (W): 0.710 0.043 0.253 -1.290 0.257 0.767 RESID 11 (L): -2.002 -0.528 0.064 -0.010 0.923 0.356 RESID 12 (C): 2.101 -0.067 1.867 -0.409 1.610 -0.367 RESID 13 (N): 4.106 -0.237 -0.363 0.050 -0.249 0.199 RESID 14 (K): 0.503 -0.009 0.154 -1.026 -0.248 1.021 RESID 15 (C): 4.945 0.056 ----- ----- 4.692 1.078 RESID 16 (G): -1.311 ----- ----- 0.873 ----- -0.402 RESID 17 (V): 7.934 -0.158 ----- 0.863 -0.577 0.962 RESID 18 (Q): -2.739 -0.046 0.208 0.412 1.190 -0.255 RESID 19 (N): -1.843 -0.244 -0.652 0.252 2.880 1.416 RESID 20 (F): -0.917 0.203 -0.143 -2.292 0.644 -0.925 RESID 21 (K): -1.089 -0.217 -2.762 -0.388 -0.349 -0.035 RESID 22 (R): -5.373 0.004 0.170 -0.580 0.094 -1.324 RESID 23 (R): -0.408 0.003 0.303 0.940 1.272 0.295 RESID 24 (E): -4.657 0.103 -0.308 -1.915 0.293 -0.017 RESID 25 (K): 0.597 -0.224 -1.631 -0.294 -0.701 -0.054 RESID 26 (C): 6.094 -0.823 1.728 -2.496 3.346 -0.027 RESID 27 (F): 7.832 0.000 -1.442 -0.133 -0.184 0.140 RESID 28 (K): 9.979 -0.065 0.917 1.240 1.847 1.234 RESID 29 (C): -2.491 0.359 2.173 -0.770 4.722 0.140 RESID 30 (G): -0.784 ----- ----- 1.574 ----- -0.914 RESID 31 (V): -0.079 -0.205 ----- 3.209 -2.759 0.706 RESID 32 (P): ----- 0.058 -1.046 0.439 0.307 ----- RESID 33 (K): -0.220 0.170 -1.049 -0.766 0.731 -0.502 RESID 34 (S): -0.739 0.048 0.067 -2.156 0.019 -0.212 RESID 35 (E): 0.893 -0.079 1.791 1.156 1.072 0.324 RESID 36 (A): 1.466 -0.180 1.627 0.489 0.347 0.892 RESID 37 (E): -6.257 -0.031 1.035 1.009 1.588 0.351 RESID 38 (Q): -3.254 0.118 -1.036 -1.069 0.224 0.398 RESID 39 (K): -2.795 -0.020 0.181 -0.029 2.313 -0.286 RESID 40 (L): -1.652 0.068 ----- -1.322 0.006 0.571 RESID 41 (P): ----- -0.155 ----- -0.481 -0.082 ----- DATA CS_STAT_INFO N RMS: 3.967 ppm Count: 33 Average Difference: -0.208 +/- 4.023 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 32 Average Difference: 0.053 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 27 Average Difference: -0.086 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 33 Average Difference: 0.201 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 2.334 ppm Count: 33 Average Difference: -0.547 +/- 2.304 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 33 Average Difference: -0.178 +/- 0.650 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 120.014 1.286 RESID 7 (N): CB 30.000 30.000 37.833 -7.833 RESID 7 (N): H 8.535 8.535 8.085 0.450 RESID 8 (E): N 119.801 119.801 124.505 -4.704 RESID 8 (E): HA 4.440 4.440 4.141 0.299 RESID 8 (E): C 175.693 175.693 176.641 -0.948 RESID 8 (E): CA 55.855 55.855 56.512 -0.657 RESID 8 (E): CB 31.029 31.029 30.313 0.716 RESID 8 (E): H 8.372 8.372 8.074 0.298 RESID 9 (D): N 120.567 120.567 117.623 2.944 RESID 9 (D): HA 4.727 4.727 4.344 0.383 RESID 9 (D): C 175.618 175.618 175.034 0.584 RESID 9 (D): CA 54.857 54.857 56.279 -1.423 RESID 9 (D): CB 41.330 41.330 41.045 0.285 RESID 9 (D): H 8.158 8.158 8.203 -0.045 RESID 10 (W): N 116.757 116.757 116.136 0.621 RESID 10 (W): HA 5.014 5.014 4.908 0.106 RESID 10 (W): C 173.732 173.732 173.736 -0.004 RESID 10 (W): CA 54.037 54.037 55.815 -1.778 RESID 10 (W): CB 31.370 31.370 30.269 1.101 RESID 10 (W): H 8.476 8.476 8.152 0.324 RESID 11 (L): N 122.486 122.486 125.894 -3.408 RESID 11 (L): HA 4.519 4.519 5.120 -0.601 RESID 11 (L): C 176.547 176.547 176.526 0.021 RESID 11 (L): CA 53.317 53.317 53.981 -0.664 RESID 11 (L): CB 43.660 43.660 42.734 0.926 RESID 11 (L): H 8.810 8.810 8.367 0.443 RESID 12 (C): N 126.739 126.739 123.805 2.934 RESID 12 (C): HA 4.587 4.587 4.704 -0.117 RESID 12 (C): C 177.636 177.636 175.727 1.909 RESID 12 (C): CA 59.506 59.506 59.056 0.450 RESID 12 (C): CB 31.330 31.330 29.881 1.449 RESID 12 (C): H 8.574 8.574 8.442 0.132 RESID 13 (N): N 127.516 127.516 121.346 6.170 RESID 13 (N): HA 4.534 4.534 4.798 -0.264 RESID 13 (N): C 175.471 175.471 176.057 -0.586 RESID 13 (N): CA 54.972 54.972 54.990 -0.018 RESID 13 (N): CB 38.776 38.776 39.194 -0.418 RESID 13 (N): H 9.229 9.229 8.750 0.479 RESID 14 (K): N 120.919 120.919 120.605 0.314 RESID 14 (K): HA 4.359 4.359 4.305 0.054 RESID 14 (K): C 178.199 178.199 177.961 0.238 RESID 14 (K): CA 57.428 57.428 57.968 -0.540 RESID 14 (K): CB 32.706 32.706 32.315 0.391 RESID 14 (K): H 9.274 9.274 8.446 0.828 RESID 15 (C): N 119.236 119.236 113.339 5.897 RESID 15 (C): HA 4.722 4.722 4.770 -0.048 RESID 15 (C): CB 32.353 32.353 28.620 3.733 RESID 15 (C): H 9.014 9.014 8.163 0.851 RESID 16 (G): N 110.235 110.235 111.596 -1.361 RESID 16 (G): CA 46.295 46.295 45.123 1.172 RESID 16 (G): H 7.817 7.817 8.201 -0.384 RESID 17 (V): N 121.337 121.337 113.493 7.844 RESID 17 (V): HA 4.250 4.250 4.423 -0.173 RESID 17 (V): CA 61.124 61.124 60.292 0.832 RESID 17 (V): CB 33.392 33.392 33.673 -0.281 RESID 17 (V): H 8.220 8.220 7.157 1.063 RESID 18 (Q): N 121.310 121.310 123.593 -2.283 RESID 18 (Q): HA 4.353 4.353 4.347 0.006 RESID 18 (Q): C 174.823 174.823 175.134 -0.311 RESID 18 (Q): CA 55.308 55.308 54.377 0.931 RESID 18 (Q): CB 29.505 29.505 29.774 -0.269 RESID 18 (Q): H 8.218 8.218 8.512 -0.294 RESID 19 (N): N 122.482 122.482 123.763 -1.281 RESID 19 (N): HA 4.490 4.490 4.825 -0.335 RESID 19 (N): C 173.360 173.360 173.614 -0.254 RESID 19 (N): CA 52.058 52.058 52.140 -0.082 RESID 19 (N): CB 43.372 43.372 38.523 4.849 RESID 19 (N): H 9.041 9.041 8.151 0.890 RESID 20 (F): N 117.484 117.484 119.714 -2.230 RESID 20 (F): HA 4.658 4.658 4.702 -0.044 RESID 20 (F): C 176.810 176.810 175.474 1.336 RESID 20 (F): CA 56.786 56.786 56.255 0.531 RESID 20 (F): CB 40.003 40.003 38.621 1.382 RESID 20 (F): H 7.846 7.846 8.088 -0.242 RESID 21 (K): N 120.464 120.464 119.489 0.975 RESID 21 (K): HA 4.128 4.128 3.666 0.462 RESID 21 (K): C 176.254 176.254 177.461 -1.207 RESID 21 (K): CA 58.878 58.878 59.182 -0.304 RESID 21 (K): CB 32.334 32.334 29.908 2.426 RESID 21 (K): H 8.516 8.516 8.344 0.172 RESID 22 (R): N 112.820 112.820 120.999 -8.179 RESID 22 (R): HA 4.229 4.229 4.102 0.127 RESID 22 (R): C 176.851 176.851 176.650 0.201 RESID 22 (R): CA 56.426 56.426 56.946 -0.520 RESID 22 (R): CB 29.732 29.732 30.098 -0.366 RESID 22 (R): H 7.125 7.125 7.904 -0.779 RESID 23 (R): N 119.307 119.307 120.761 -1.454 RESID 23 (R): HA 4.382 4.382 4.256 0.126 RESID 23 (R): C 177.143 177.143 177.300 -0.157 RESID 23 (R): CA 57.037 57.037 56.200 0.837 RESID 23 (R): CB 30.944 30.944 28.746 2.198 RESID 23 (R): H 8.349 8.349 7.959 0.390 RESID 24 (E): N 120.195 120.195 124.829 -4.634 RESID 24 (E): HA 4.264 4.264 4.064 0.200 RESID 24 (E): C 176.371 176.371 176.633 -0.262 RESID 24 (E): CA 56.975 56.975 59.847 -2.872 RESID 24 (E): CB 30.819 30.819 30.306 0.513 RESID 24 (E): H 8.967 8.967 8.683 0.284 RESID 25 (K): N 116.632 116.632 116.616 0.016 RESID 25 (K): HA 4.906 4.906 5.134 -0.228 RESID 25 (K): C 174.820 174.820 176.365 -1.545 RESID 25 (K): CA 54.064 54.064 54.618 -0.554 RESID 25 (K): CB 35.743 35.743 35.144 0.599 RESID 25 (K): H 7.862 7.862 7.853 0.009 RESID 26 (C): N 124.535 124.535 120.879 3.656 RESID 26 (C): HA 4.181 4.181 4.381 -0.200 RESID 26 (C): C 178.895 178.895 177.253 1.642 RESID 26 (C): CA 59.174 59.174 60.906 -1.732 RESID 26 (C): CB 30.942 30.942 26.843 4.099 RESID 26 (C): H 8.678 8.678 8.584 0.094 RESID 27 (F): N 129.286 129.286 125.330 3.956 RESID 27 (F): HA 4.350 4.350 4.211 0.139 RESID 27 (F): C 174.408 174.408 175.801 -1.393 RESID 27 (F): CA 59.726 59.726 60.652 -0.926 RESID 27 (F): CB 38.424 38.424 38.285 0.139 RESID 27 (F): H 9.344 9.344 8.927 0.417 RESID 28 (K): N 124.525 124.525 115.243 9.282 RESID 28 (K): HA 4.063 4.063 4.256 -0.193 RESID 28 (K): C 177.362 177.362 177.106 0.256 RESID 28 (K): CA 57.244 57.244 56.120 1.124 RESID 28 (K): CB 33.310 33.310 31.693 1.617 RESID 28 (K): H 8.765 8.765 7.386 1.379 RESID 29 (C): N 117.596 117.596 118.439 -0.843 RESID 29 (C): HA 4.797 4.797 4.606 0.191 RESID 29 (C): C 177.501 177.501 175.897 1.604 RESID 29 (C): CA 58.921 58.921 59.321 -0.400 RESID 29 (C): CB 32.088 32.088 26.903 5.185 RESID 29 (C): H 8.357 8.357 8.050 0.307 RESID 30 (G): N 110.623 110.623 109.359 1.264 RESID 30 (G): CA 46.135 46.135 45.494 0.641 RESID 30 (G): H 7.519 7.519 7.868 -0.349 RESID 31 (V): N 122.592 122.592 120.419 2.173 RESID 31 (V): HA 4.348 4.348 4.336 0.012 RESID 31 (V): CA 61.591 61.591 58.984 2.607 RESID 31 (V): CB 32.238 32.238 32.398 -0.160 RESID 31 (V): H 8.120 8.120 7.902 0.218 RESID 32 (P): HA 4.650 4.650 4.487 0.163 RESID 32 (P): C 176.413 176.413 177.632 -1.219 RESID 32 (P): CA 62.772 62.772 62.578 0.194 RESID 32 (P): CB 32.650 32.650 32.469 0.181 RESID 33 (K): N 122.957 122.957 122.521 0.436 RESID 33 (K): HA 3.109 3.109 2.733 0.376 RESID 33 (K): C 176.726 176.726 177.710 -0.984 RESID 33 (K): CA 58.359 58.359 59.274 -0.915 RESID 33 (K): CB 32.700 32.700 31.565 1.135 RESID 33 (K): H 7.956 7.956 8.170 -0.214 RESID 34 (S): N 112.323 112.323 110.521 1.802 RESID 34 (S): HA 4.138 4.138 4.180 -0.042 RESID 34 (S): C 175.141 175.141 175.109 0.032 RESID 34 (S): CA 59.160 59.160 59.732 -0.572 RESID 34 (S): CB 62.820 62.820 62.312 0.508 RESID 34 (S): H 8.139 8.139 8.205 -0.066 RESID 35 (E): N 120.171 120.171 119.039 1.132 RESID 35 (E): HA 4.251 4.251 4.285 -0.034 RESID 35 (E): C 176.796 176.796 176.242 0.554 RESID 35 (E): CA 56.589 56.589 57.047 -0.458 RESID 35 (E): CB 30.584 30.584 30.417 0.167 RESID 35 (E): H 7.750 7.750 7.466 0.284 RESID 36 (A): N 122.364 122.364 122.405 -0.041 RESID 36 (A): HA 4.272 4.272 4.287 -0.015 RESID 36 (A): C 177.942 177.942 178.024 -0.082 RESID 36 (A): CA 52.881 52.881 53.002 -0.121 RESID 36 (A): CB 20.587 20.587 19.809 0.778 RESID 36 (A): H 8.216 8.216 7.004 1.212 RESID 37 (E): N 117.040 117.040 120.074 -3.034 RESID 37 (E): HA 4.353 4.353 4.499 -0.146 RESID 37 (E): C 176.592 176.592 176.029 0.563 RESID 37 (E): CA 56.475 56.475 55.190 1.285 RESID 37 (E): CB 30.170 30.170 31.681 -1.511 RESID 37 (E): H 8.161 8.161 7.940 0.221 RESID 38 (Q): N 120.895 120.895 120.119 0.776 RESID 38 (Q): HA 4.254 4.254 4.180 0.074 RESID 38 (Q): C 175.615 175.615 175.866 -0.251 RESID 38 (Q): CA 55.689 55.689 56.284 -0.595 RESID 38 (Q): CB 29.560 29.560 28.975 0.585 RESID 38 (Q): H 8.262 8.262 8.607 -0.345 RESID 39 (K): N 122.996 122.996 122.634 0.362 RESID 39 (K): HA 4.296 4.296 4.262 0.034 RESID 39 (K): C 176.240 176.240 175.678 0.562 RESID 39 (K): CA 55.795 55.795 55.747 0.048 RESID 39 (K): CB 32.981 32.981 33.042 -0.062 RESID 39 (K): H 8.416 8.416 8.210 0.206 RESID 40 (L): N 123.709 123.709 122.222 1.487 RESID 40 (L): HA 4.575 4.575 4.669 -0.094 RESID 40 (L): CA 52.786 52.786 52.957 -0.171 RESID 40 (L): CB 41.468 41.468 42.787 -1.319 RESID 40 (L): H 8.292 8.292 8.693 -0.401 RESID 41 (P): HA 4.348 4.348 4.409 -0.061 RESID 41 (P): CA 61.562 61.562 63.676 -2.114 RESID 41 (P): CB 32.340 32.340 32.156 0.185 N HA C CA CB H RESID 8 (E): -4.704 0.299 -0.948 -0.657 0.716 0.298 RESID 9 (D): 2.944 0.383 0.584 -1.423 0.285 -0.045 RESID 10 (W): 0.621 0.106 -0.004 -1.778 1.101 0.324 RESID 11 (L): -3.408 -0.601 0.021 -0.664 0.926 0.443 RESID 12 (C): 2.934 -0.117 1.909 0.450 1.449 0.132 RESID 13 (N): 6.170 -0.264 -0.586 -0.018 -0.418 0.479 RESID 14 (K): 0.314 0.054 0.238 -0.540 0.391 0.828 RESID 15 (C): 5.897 -0.048 ----- ----- 3.733 0.851 RESID 16 (G): -1.361 ----- ----- 1.172 ----- -0.384 RESID 17 (V): 7.844 -0.173 ----- 0.832 -0.281 1.063 RESID 18 (Q): -2.283 0.006 -0.311 0.931 -0.269 -0.294 RESID 19 (N): -1.281 -0.335 -0.254 -0.082 4.849 0.890 RESID 20 (F): -2.230 -0.044 1.336 0.531 1.382 -0.242 RESID 21 (K): 0.975 0.462 -1.207 -0.304 2.426 0.172 RESID 22 (R): -8.179 0.127 0.201 -0.520 -0.366 -0.779 RESID 23 (R): -1.454 0.126 -0.157 0.837 2.198 0.390 RESID 24 (E): -4.634 0.200 -0.262 -2.872 0.513 0.284 RESID 25 (K): 0.016 -0.228 -1.545 -0.554 0.599 0.009 RESID 26 (C): 3.656 -0.200 1.642 -1.732 4.099 0.094 RESID 27 (F): 3.956 0.139 -1.393 -0.926 0.139 0.417 RESID 28 (K): 9.282 -0.193 0.256 1.124 1.617 1.379 RESID 29 (C): -0.843 0.191 1.604 -0.400 5.185 0.307 RESID 30 (G): 1.264 ----- ----- 0.641 ----- -0.349 RESID 31 (V): 2.173 0.012 ----- 2.607 -0.160 0.218 RESID 32 (P): ----- 0.163 -1.219 0.194 0.181 ----- RESID 33 (K): 0.436 0.376 -0.984 -0.915 1.135 -0.214 RESID 34 (S): 1.802 -0.042 0.032 -0.572 0.508 -0.066 RESID 35 (E): 1.132 -0.034 0.554 -0.458 0.167 0.284 RESID 36 (A): -0.041 -0.015 -0.082 -0.121 0.778 1.212 RESID 37 (E): -3.034 -0.146 0.563 1.285 -1.511 0.221 RESID 38 (Q): 0.776 0.074 -0.251 -0.595 0.585 -0.345 RESID 39 (K): 0.362 0.034 0.562 0.048 -0.062 0.206 RESID 40 (L): 1.487 -0.094 ----- -0.171 -1.319 -0.401 RESID 41 (P): ----- -0.061 ----- -2.114 0.185 ----- DATA CS_STAT_INFO N RMS: 3.617 ppm Count: 33 Average Difference: -0.663 +/- 3.611 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 32 Average Difference: -0.005 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.902 ppm Count: 27 Average Difference: -0.011 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 33 Average Difference: 0.205 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 2.272 ppm Count: 33 Average Difference: -0.695 +/- 2.197 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 33 Average Difference: -0.237 +/- 0.494 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 119.182 2.118 RESID 7 (N): CB 30.000 30.000 38.322 -8.322 RESID 7 (N): H 8.535 8.535 8.158 0.377 RESID 8 (E): N 119.801 119.801 123.509 -3.708 RESID 8 (E): HA 4.440 4.440 4.527 -0.087 RESID 8 (E): C 175.693 175.693 176.339 -0.646 RESID 8 (E): CA 55.855 55.855 55.721 0.133 RESID 8 (E): CB 31.029 31.029 30.662 0.367 RESID 8 (E): H 8.372 8.372 7.768 0.604 RESID 9 (D): N 120.567 120.567 121.002 -0.435 RESID 9 (D): HA 4.727 4.727 4.632 0.095 RESID 9 (D): C 175.618 175.618 176.363 -0.745 RESID 9 (D): CA 54.857 54.857 56.014 -1.157 RESID 9 (D): CB 41.330 41.330 41.033 0.297 RESID 9 (D): H 8.158 8.158 8.071 0.087 RESID 10 (W): N 116.757 116.757 121.846 -5.089 RESID 10 (W): HA 5.014 5.014 4.935 0.079 RESID 10 (W): C 173.732 173.732 173.826 -0.094 RESID 10 (W): CA 54.037 54.037 54.912 -0.875 RESID 10 (W): CB 31.370 31.370 31.539 -0.169 RESID 10 (W): H 8.476 8.476 8.760 -0.284 RESID 11 (L): N 122.486 122.486 124.555 -2.069 RESID 11 (L): HA 4.519 4.519 4.815 -0.296 RESID 11 (L): C 176.547 176.547 176.122 0.425 RESID 11 (L): CA 53.317 53.317 53.874 -0.557 RESID 11 (L): CB 43.660 43.660 42.903 0.757 RESID 11 (L): H 8.810 8.810 8.606 0.204 RESID 12 (C): N 126.739 126.739 124.685 2.054 RESID 12 (C): HA 4.587 4.587 4.790 -0.203 RESID 12 (C): C 177.636 177.636 175.774 1.862 RESID 12 (C): CA 59.506 59.506 59.229 0.277 RESID 12 (C): CB 31.330 31.330 30.129 1.201 RESID 12 (C): H 8.574 8.574 8.588 -0.014 RESID 13 (N): N 127.516 127.516 124.320 3.196 RESID 13 (N): HA 4.534 4.534 4.655 -0.121 RESID 13 (N): C 175.471 175.471 175.709 -0.238 RESID 13 (N): CA 54.972 54.972 54.856 0.116 RESID 13 (N): CB 38.776 38.776 38.373 0.403 RESID 13 (N): H 9.229 9.229 8.991 0.238 RESID 14 (K): N 120.919 120.919 119.880 1.039 RESID 14 (K): HA 4.359 4.359 4.438 -0.079 RESID 14 (K): C 178.199 178.199 178.179 0.020 RESID 14 (K): CA 57.428 57.428 58.055 -0.627 RESID 14 (K): CB 32.706 32.706 33.228 -0.522 RESID 14 (K): H 9.274 9.274 8.022 1.252 RESID 15 (C): N 119.236 119.236 114.399 4.837 RESID 15 (C): HA 4.722 4.722 4.436 0.286 RESID 15 (C): CB 32.353 32.353 27.344 5.009 RESID 15 (C): H 9.014 9.014 8.020 0.994 RESID 16 (G): N 110.235 110.235 110.923 -0.688 RESID 16 (G): CA 46.295 46.295 45.194 1.101 RESID 16 (G): H 7.817 7.817 8.052 -0.235 RESID 17 (V): N 121.337 121.337 114.675 6.662 RESID 17 (V): HA 4.250 4.250 4.451 -0.201 RESID 17 (V): CA 61.124 61.124 59.756 1.368 RESID 17 (V): CB 33.392 33.392 33.965 -0.573 RESID 17 (V): H 8.220 8.220 7.179 1.041 RESID 18 (Q): N 121.310 121.310 123.926 -2.616 RESID 18 (Q): HA 4.353 4.353 4.799 -0.446 RESID 18 (Q): C 174.823 174.823 176.268 -1.445 RESID 18 (Q): CA 55.308 55.308 54.667 0.641 RESID 18 (Q): CB 29.505 29.505 29.639 -0.134 RESID 18 (Q): H 8.218 8.218 8.510 -0.292 RESID 19 (N): N 122.482 122.482 123.929 -1.447 RESID 19 (N): HA 4.490 4.490 4.623 -0.133 RESID 19 (N): C 173.360 173.360 175.509 -2.149 RESID 19 (N): CA 52.058 52.058 52.029 0.029 RESID 19 (N): CB 43.372 43.372 38.469 4.902 RESID 19 (N): H 9.041 9.041 7.684 1.357 RESID 20 (F): N 117.484 117.484 120.379 -2.895 RESID 20 (F): HA 4.658 4.658 4.491 0.167 RESID 20 (F): C 176.810 176.810 175.164 1.646 RESID 20 (F): CA 56.786 56.786 56.395 0.391 RESID 20 (F): CB 40.003 40.003 37.671 2.332 RESID 20 (F): H 7.846 7.846 8.444 -0.598 RESID 21 (K): N 120.464 120.464 115.824 4.640 RESID 21 (K): HA 4.128 4.128 3.960 0.168 RESID 21 (K): C 176.254 176.254 175.399 0.855 RESID 21 (K): CA 58.878 58.878 57.696 1.182 RESID 21 (K): CB 32.334 32.334 29.979 2.355 RESID 21 (K): H 8.516 8.516 7.635 0.881 RESID 22 (R): N 112.820 112.820 116.859 -4.039 RESID 22 (R): HA 4.229 4.229 4.361 -0.132 RESID 22 (R): C 176.851 176.851 175.618 1.233 RESID 22 (R): CA 56.426 56.426 55.748 0.677 RESID 22 (R): CB 29.732 29.732 31.151 -1.419 RESID 22 (R): H 7.125 7.125 8.161 -1.036 RESID 23 (R): N 119.307 119.307 122.489 -3.182 RESID 23 (R): HA 4.382 4.382 4.301 0.081 RESID 23 (R): C 177.143 177.143 177.284 -0.141 RESID 23 (R): CA 57.037 57.037 56.345 0.692 RESID 23 (R): CB 30.944 30.944 29.017 1.927 RESID 23 (R): H 8.349 8.349 8.486 -0.137 RESID 24 (E): N 120.195 120.195 125.280 -5.085 RESID 24 (E): HA 4.264 4.264 4.018 0.246 RESID 24 (E): C 176.371 176.371 176.983 -0.612 RESID 24 (E): CA 56.975 56.975 60.069 -3.094 RESID 24 (E): CB 30.819 30.819 30.150 0.669 RESID 24 (E): H 8.967 8.967 8.877 0.090 RESID 25 (K): N 116.632 116.632 116.978 -0.346 RESID 25 (K): HA 4.906 4.906 4.916 -0.010 RESID 25 (K): C 174.820 174.820 176.689 -1.869 RESID 25 (K): CA 54.064 54.064 55.236 -1.172 RESID 25 (K): CB 35.743 35.743 34.132 1.611 RESID 25 (K): H 7.862 7.862 7.944 -0.082 RESID 26 (C): N 124.535 124.535 119.522 5.013 RESID 26 (C): HA 4.181 4.181 4.590 -0.409 RESID 26 (C): C 178.895 178.895 176.396 2.499 RESID 26 (C): CA 59.174 59.174 60.848 -1.674 RESID 26 (C): CB 30.942 30.942 27.655 3.287 RESID 26 (C): H 8.678 8.678 8.547 0.131 RESID 27 (F): N 129.286 129.286 123.520 5.766 RESID 27 (F): HA 4.350 4.350 4.317 0.033 RESID 27 (F): C 174.408 174.408 175.606 -1.198 RESID 27 (F): CA 59.726 59.726 60.134 -0.408 RESID 27 (F): CB 38.424 38.424 38.163 0.261 RESID 27 (F): H 9.344 9.344 9.120 0.224 RESID 28 (K): N 124.525 124.525 114.898 9.627 RESID 28 (K): HA 4.063 4.063 4.234 -0.171 RESID 28 (K): C 177.362 177.362 176.612 0.750 RESID 28 (K): CA 57.244 57.244 56.334 0.910 RESID 28 (K): CB 33.310 33.310 31.368 1.942 RESID 28 (K): H 8.765 8.765 7.477 1.288 RESID 29 (C): N 117.596 117.596 119.316 -1.720 RESID 29 (C): HA 4.797 4.797 4.609 0.188 RESID 29 (C): C 177.501 177.501 175.271 2.230 RESID 29 (C): CA 58.921 58.921 58.852 0.069 RESID 29 (C): CB 32.088 32.088 26.945 5.144 RESID 29 (C): H 8.357 8.357 8.281 0.076 RESID 30 (G): N 110.623 110.623 108.803 1.820 RESID 30 (G): CA 46.135 46.135 45.886 0.249 RESID 30 (G): H 7.519 7.519 7.553 -0.034 RESID 31 (V): N 122.592 122.592 120.708 1.884 RESID 31 (V): HA 4.348 4.348 4.390 -0.042 RESID 31 (V): CA 61.591 61.591 58.607 2.984 RESID 31 (V): CB 32.238 32.238 33.117 -0.879 RESID 31 (V): H 8.120 8.120 7.903 0.217 RESID 32 (P): HA 4.650 4.650 4.547 0.103 RESID 32 (P): C 176.413 176.413 177.057 -0.644 RESID 32 (P): CA 62.772 62.772 62.432 0.340 RESID 32 (P): CB 32.650 32.650 32.444 0.207 RESID 33 (K): N 122.957 122.957 123.985 -1.028 RESID 33 (K): HA 3.109 3.109 2.787 0.322 RESID 33 (K): C 176.726 176.726 178.039 -1.313 RESID 33 (K): CA 58.359 58.359 59.476 -1.117 RESID 33 (K): CB 32.700 32.700 31.586 1.114 RESID 33 (K): H 7.956 7.956 8.282 -0.326 RESID 34 (S): N 112.323 112.323 112.587 -0.264 RESID 34 (S): HA 4.138 4.138 4.145 -0.007 RESID 34 (S): C 175.141 175.141 176.027 -0.886 RESID 34 (S): CA 59.160 59.160 61.062 -1.902 RESID 34 (S): CB 62.820 62.820 62.749 0.071 RESID 34 (S): H 8.139 8.139 8.188 -0.049 RESID 35 (E): N 120.171 120.171 120.792 -0.621 RESID 35 (E): HA 4.251 4.251 4.220 0.031 RESID 35 (E): C 176.796 176.796 177.216 -0.420 RESID 35 (E): CA 56.589 56.589 57.636 -1.047 RESID 35 (E): CB 30.584 30.584 29.706 0.878 RESID 35 (E): H 7.750 7.750 7.481 0.269 RESID 36 (A): N 122.364 122.364 121.459 0.905 RESID 36 (A): HA 4.272 4.272 4.240 0.032 RESID 36 (A): C 177.942 177.942 178.196 -0.254 RESID 36 (A): CA 52.881 52.881 53.204 -0.323 RESID 36 (A): CB 20.587 20.587 19.266 1.321 RESID 36 (A): H 8.216 8.216 7.086 1.130 RESID 37 (E): N 117.040 117.040 118.977 -1.937 RESID 37 (E): HA 4.353 4.353 4.272 0.081 RESID 37 (E): C 176.592 176.592 176.400 0.192 RESID 37 (E): CA 56.475 56.475 55.332 1.143 RESID 37 (E): CB 30.170 30.170 30.121 0.049 RESID 37 (E): H 8.161 8.161 7.863 0.298 RESID 38 (Q): N 120.895 120.895 122.964 -2.069 RESID 38 (Q): HA 4.254 4.254 4.247 0.008 RESID 38 (Q): C 175.615 175.615 176.107 -0.492 RESID 38 (Q): CA 55.689 55.689 56.438 -0.749 RESID 38 (Q): CB 29.560 29.560 27.433 2.127 RESID 38 (Q): H 8.262 8.262 8.507 -0.245 RESID 39 (K): N 122.996 122.996 122.768 0.228 RESID 39 (K): HA 4.296 4.296 4.446 -0.150 RESID 39 (K): C 176.240 176.240 176.171 0.069 RESID 39 (K): CA 55.795 55.795 55.581 0.214 RESID 39 (K): CB 32.981 32.981 33.365 -0.385 RESID 39 (K): H 8.416 8.416 7.985 0.431 RESID 40 (L): N 123.709 123.709 122.670 1.039 RESID 40 (L): HA 4.575 4.575 4.591 -0.016 RESID 40 (L): CA 52.786 52.786 52.926 -0.140 RESID 40 (L): CB 41.468 41.468 41.625 -0.157 RESID 40 (L): H 8.292 8.292 8.298 -0.006 RESID 41 (P): HA 4.348 4.348 4.304 0.044 RESID 41 (P): CA 61.562 61.562 64.021 -2.459 RESID 41 (P): CB 32.340 32.340 31.272 1.068 N HA C CA CB H RESID 8 (E): -3.708 -0.087 -0.646 0.133 0.367 0.604 RESID 9 (D): -0.435 0.095 -0.745 -1.157 0.297 0.087 RESID 10 (W): -5.089 0.079 -0.094 -0.875 -0.169 -0.284 RESID 11 (L): -2.069 -0.296 0.425 -0.557 0.757 0.204 RESID 12 (C): 2.054 -0.203 1.862 0.277 1.201 -0.014 RESID 13 (N): 3.196 -0.121 -0.238 0.116 0.403 0.238 RESID 14 (K): 1.039 -0.079 0.020 -0.627 -0.522 1.252 RESID 15 (C): 4.837 0.286 ----- ----- 5.009 0.994 RESID 16 (G): -0.688 ----- ----- 1.101 ----- -0.235 RESID 17 (V): 6.662 -0.201 ----- 1.368 -0.573 1.041 RESID 18 (Q): -2.616 -0.446 -1.445 0.641 -0.134 -0.292 RESID 19 (N): -1.447 -0.133 -2.149 0.029 4.902 1.357 RESID 20 (F): -2.895 0.167 1.646 0.391 2.332 -0.598 RESID 21 (K): 4.640 0.168 0.855 1.182 2.355 0.881 RESID 22 (R): -4.039 -0.132 1.233 0.677 -1.419 -1.036 RESID 23 (R): -3.182 0.081 -0.141 0.692 1.927 -0.137 RESID 24 (E): -5.085 0.246 -0.612 -3.094 0.669 0.090 RESID 25 (K): -0.346 -0.010 -1.869 -1.172 1.611 -0.082 RESID 26 (C): 5.013 -0.409 2.499 -1.674 3.287 0.131 RESID 27 (F): 5.766 0.033 -1.198 -0.408 0.261 0.224 RESID 28 (K): 9.627 -0.171 0.750 0.910 1.942 1.288 RESID 29 (C): -1.720 0.188 2.230 0.069 5.144 0.076 RESID 30 (G): 1.820 ----- ----- 0.249 ----- -0.034 RESID 31 (V): 1.884 -0.042 ----- 2.984 -0.879 0.217 RESID 32 (P): ----- 0.103 -0.644 0.340 0.207 ----- RESID 33 (K): -1.028 0.322 -1.313 -1.117 1.114 -0.326 RESID 34 (S): -0.264 -0.007 -0.886 -1.902 0.071 -0.049 RESID 35 (E): -0.621 0.031 -0.420 -1.047 0.878 0.269 RESID 36 (A): 0.905 0.032 -0.254 -0.323 1.321 1.130 RESID 37 (E): -1.937 0.081 0.192 1.143 0.049 0.298 RESID 38 (Q): -2.069 0.008 -0.492 -0.749 2.127 -0.245 RESID 39 (K): 0.228 -0.150 0.069 0.214 -0.385 0.431 RESID 40 (L): 1.039 -0.016 ----- -0.140 -0.157 -0.006 RESID 41 (P): ----- 0.044 ----- -2.459 1.068 ----- DATA CS_STAT_INFO N RMS: 3.464 ppm Count: 33 Average Difference: -0.351 +/- 3.500 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 32 Average Difference: 0.017 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 1.169 ppm Count: 27 Average Difference: 0.051 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 33 Average Difference: 0.145 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 2.417 ppm Count: 33 Average Difference: -0.810 +/- 2.312 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 33 Average Difference: -0.238 +/- 0.566 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 125.215 -3.915 RESID 7 (N): CB 30.000 30.000 38.375 -8.375 RESID 7 (N): H 8.535 8.535 8.715 -0.180 RESID 8 (E): N 119.801 119.801 123.880 -4.079 RESID 8 (E): HA 4.440 4.440 4.245 0.195 RESID 8 (E): C 175.693 175.693 176.319 -0.626 RESID 8 (E): CA 55.855 55.855 56.748 -0.893 RESID 8 (E): CB 31.029 31.029 30.052 0.977 RESID 8 (E): H 8.372 8.372 8.427 -0.055 RESID 9 (D): N 120.567 120.567 117.752 2.815 RESID 9 (D): HA 4.727 4.727 4.364 0.363 RESID 9 (D): C 175.618 175.618 174.836 0.782 RESID 9 (D): CA 54.857 54.857 55.363 -0.506 RESID 9 (D): CB 41.330 41.330 40.425 0.905 RESID 9 (D): H 8.158 8.158 7.759 0.399 RESID 10 (W): N 116.757 116.757 121.160 -4.403 RESID 10 (W): HA 5.014 5.014 4.877 0.137 RESID 10 (W): C 173.732 173.732 174.198 -0.466 RESID 10 (W): CA 54.037 54.037 55.407 -1.369 RESID 10 (W): CB 31.370 31.370 30.085 1.285 RESID 10 (W): H 8.476 8.476 8.120 0.356 RESID 11 (L): N 122.486 122.486 127.141 -4.655 RESID 11 (L): HA 4.519 4.519 4.652 -0.133 RESID 11 (L): C 176.547 176.547 176.674 -0.127 RESID 11 (L): CA 53.317 53.317 53.574 -0.257 RESID 11 (L): CB 43.660 43.660 42.629 1.031 RESID 11 (L): H 8.810 8.810 8.435 0.375 RESID 12 (C): N 126.739 126.739 124.791 1.948 RESID 12 (C): HA 4.587 4.587 4.707 -0.120 RESID 12 (C): C 177.636 177.636 176.063 1.573 RESID 12 (C): CA 59.506 59.506 58.966 0.540 RESID 12 (C): CB 31.330 31.330 29.523 1.807 RESID 12 (C): H 8.574 8.574 8.717 -0.143 RESID 13 (N): N 127.516 127.516 122.930 4.586 RESID 13 (N): HA 4.534 4.534 4.766 -0.232 RESID 13 (N): C 175.471 175.471 175.813 -0.342 RESID 13 (N): CA 54.972 54.972 54.951 0.021 RESID 13 (N): CB 38.776 38.776 39.080 -0.304 RESID 13 (N): H 9.229 9.229 8.946 0.283 RESID 14 (K): N 120.919 120.919 120.028 0.891 RESID 14 (K): HA 4.359 4.359 4.440 -0.081 RESID 14 (K): C 178.199 178.199 177.949 0.250 RESID 14 (K): CA 57.428 57.428 58.275 -0.847 RESID 14 (K): CB 32.706 32.706 33.252 -0.546 RESID 14 (K): H 9.274 9.274 8.280 0.994 RESID 15 (C): N 119.236 119.236 113.424 5.812 RESID 15 (C): HA 4.722 4.722 4.710 0.012 RESID 15 (C): CB 32.353 32.353 28.596 3.757 RESID 15 (C): H 9.014 9.014 7.952 1.062 RESID 16 (G): N 110.235 110.235 111.502 -1.267 RESID 16 (G): CA 46.295 46.295 45.167 1.128 RESID 16 (G): H 7.817 7.817 8.071 -0.254 RESID 17 (V): N 121.337 121.337 114.334 7.003 RESID 17 (V): HA 4.250 4.250 4.498 -0.248 RESID 17 (V): CA 61.124 61.124 59.785 1.339 RESID 17 (V): CB 33.392 33.392 33.665 -0.273 RESID 17 (V): H 8.220 8.220 7.475 0.745 RESID 18 (Q): N 121.310 121.310 121.715 -0.405 RESID 18 (Q): HA 4.353 4.353 4.331 0.022 RESID 18 (Q): C 174.823 174.823 174.147 0.676 RESID 18 (Q): CA 55.308 55.308 55.097 0.211 RESID 18 (Q): CB 29.505 29.505 30.329 -0.824 RESID 18 (Q): H 8.218 8.218 8.456 -0.238 RESID 19 (N): N 122.482 122.482 123.748 -1.266 RESID 19 (N): HA 4.490 4.490 4.926 -0.436 RESID 19 (N): C 173.360 173.360 173.203 0.157 RESID 19 (N): CA 52.058 52.058 51.974 0.084 RESID 19 (N): CB 43.372 43.372 40.306 3.066 RESID 19 (N): H 9.041 9.041 8.078 0.963 RESID 20 (F): N 117.484 117.484 119.597 -2.113 RESID 20 (F): HA 4.658 4.658 4.890 -0.232 RESID 20 (F): C 176.810 176.810 175.743 1.067 RESID 20 (F): CA 56.786 56.786 56.920 -0.134 RESID 20 (F): CB 40.003 40.003 42.300 -2.297 RESID 20 (F): H 7.846 7.846 8.249 -0.403 RESID 21 (K): N 120.464 120.464 124.324 -3.860 RESID 21 (K): HA 4.128 4.128 4.539 -0.411 RESID 21 (K): C 176.254 176.254 176.020 0.234 RESID 21 (K): CA 58.878 58.878 57.706 1.172 RESID 21 (K): CB 32.334 32.334 32.019 0.315 RESID 21 (K): H 8.516 8.516 8.055 0.461 RESID 22 (R): N 112.820 112.820 116.173 -3.353 RESID 22 (R): HA 4.229 4.229 4.493 -0.264 RESID 22 (R): C 176.851 176.851 176.452 0.399 RESID 22 (R): CA 56.426 56.426 54.608 1.818 RESID 22 (R): CB 29.732 29.732 29.908 -0.176 RESID 22 (R): H 7.125 7.125 8.150 -1.025 RESID 23 (R): N 119.307 119.307 121.597 -2.290 RESID 23 (R): HA 4.382 4.382 4.573 -0.191 RESID 23 (R): C 177.143 177.143 176.478 0.665 RESID 23 (R): CA 57.037 57.037 55.659 1.378 RESID 23 (R): CB 30.944 30.944 30.674 0.271 RESID 23 (R): H 8.349 8.349 8.013 0.336 RESID 24 (E): N 120.195 120.195 123.643 -3.448 RESID 24 (E): HA 4.264 4.264 4.094 0.170 RESID 24 (E): C 176.371 176.371 176.580 -0.209 RESID 24 (E): CA 56.975 56.975 59.150 -2.175 RESID 24 (E): CB 30.819 30.819 30.263 0.556 RESID 24 (E): H 8.967 8.967 8.757 0.210 RESID 25 (K): N 116.632 116.632 115.602 1.030 RESID 25 (K): HA 4.906 4.906 5.140 -0.234 RESID 25 (K): C 174.820 174.820 175.865 -1.045 RESID 25 (K): CA 54.064 54.064 54.080 -0.015 RESID 25 (K): CB 35.743 35.743 36.744 -1.001 RESID 25 (K): H 7.862 7.862 7.812 0.050 RESID 26 (C): N 124.535 124.535 118.103 6.432 RESID 26 (C): HA 4.181 4.181 4.865 -0.684 RESID 26 (C): C 178.895 178.895 177.402 1.493 RESID 26 (C): CA 59.174 59.174 61.118 -1.944 RESID 26 (C): CB 30.942 30.942 27.357 3.585 RESID 26 (C): H 8.678 8.678 8.667 0.011 RESID 27 (F): N 129.286 129.286 122.201 7.085 RESID 27 (F): HA 4.350 4.350 4.326 0.024 RESID 27 (F): C 174.408 174.408 175.809 -1.401 RESID 27 (F): CA 59.726 59.726 60.104 -0.378 RESID 27 (F): CB 38.424 38.424 38.395 0.028 RESID 27 (F): H 9.344 9.344 8.579 0.765 RESID 28 (K): N 124.525 124.525 113.586 10.939 RESID 28 (K): HA 4.063 4.063 4.278 -0.215 RESID 28 (K): C 177.362 177.362 176.190 1.172 RESID 28 (K): CA 57.244 57.244 56.373 0.871 RESID 28 (K): CB 33.310 33.310 31.337 1.973 RESID 28 (K): H 8.765 8.765 7.490 1.275 RESID 29 (C): N 117.596 117.596 119.431 -1.835 RESID 29 (C): HA 4.797 4.797 4.579 0.218 RESID 29 (C): C 177.501 177.501 175.584 1.917 RESID 29 (C): CA 58.921 58.921 58.884 0.037 RESID 29 (C): CB 32.088 32.088 26.832 5.256 RESID 29 (C): H 8.357 8.357 8.247 0.110 RESID 30 (G): N 110.623 110.623 109.383 1.240 RESID 30 (G): CA 46.135 46.135 45.571 0.564 RESID 30 (G): H 7.519 7.519 7.756 -0.237 RESID 31 (V): N 122.592 122.592 119.981 2.611 RESID 31 (V): HA 4.348 4.348 4.297 0.051 RESID 31 (V): CA 61.591 61.591 59.016 2.575 RESID 31 (V): CB 32.238 32.238 32.823 -0.585 RESID 31 (V): H 8.120 8.120 7.986 0.134 RESID 32 (P): HA 4.650 4.650 4.577 0.073 RESID 32 (P): C 176.413 176.413 177.379 -0.966 RESID 32 (P): CA 62.772 62.772 62.613 0.159 RESID 32 (P): CB 32.650 32.650 32.191 0.459 RESID 33 (K): N 122.957 122.957 125.126 -2.169 RESID 33 (K): HA 3.109 3.109 3.120 -0.011 RESID 33 (K): C 176.726 176.726 177.825 -1.099 RESID 33 (K): CA 58.359 58.359 58.927 -0.568 RESID 33 (K): CB 32.700 32.700 31.562 1.138 RESID 33 (K): H 7.956 7.956 8.333 -0.377 RESID 34 (S): N 112.323 112.323 113.340 -1.017 RESID 34 (S): HA 4.138 4.138 4.096 0.042 RESID 34 (S): C 175.141 175.141 175.311 -0.170 RESID 34 (S): CA 59.160 59.160 61.644 -2.484 RESID 34 (S): CB 62.820 62.820 62.871 -0.051 RESID 34 (S): H 8.139 8.139 8.433 -0.294 RESID 35 (E): N 120.171 120.171 118.554 1.617 RESID 35 (E): HA 4.251 4.251 4.397 -0.146 RESID 35 (E): C 176.796 176.796 176.212 0.584 RESID 35 (E): CA 56.589 56.589 56.407 0.182 RESID 35 (E): CB 30.584 30.584 29.328 1.256 RESID 35 (E): H 7.750 7.750 7.488 0.262 RESID 36 (A): N 122.364 122.364 121.302 1.062 RESID 36 (A): HA 4.272 4.272 4.460 -0.188 RESID 36 (A): C 177.942 177.942 177.946 -0.004 RESID 36 (A): CA 52.881 52.881 52.771 0.110 RESID 36 (A): CB 20.587 20.587 20.767 -0.180 RESID 36 (A): H 8.216 8.216 7.419 0.797 RESID 37 (E): N 117.040 117.040 120.087 -3.047 RESID 37 (E): HA 4.353 4.353 4.410 -0.057 RESID 37 (E): C 176.592 176.592 176.365 0.227 RESID 37 (E): CA 56.475 56.475 55.832 0.643 RESID 37 (E): CB 30.170 30.170 30.603 -0.433 RESID 37 (E): H 8.161 8.161 7.938 0.223 RESID 38 (Q): N 120.895 120.895 119.332 1.563 RESID 38 (Q): HA 4.254 4.254 4.214 0.040 RESID 38 (Q): C 175.615 175.615 175.357 0.258 RESID 38 (Q): CA 55.689 55.689 55.743 -0.054 RESID 38 (Q): CB 29.560 29.560 29.259 0.301 RESID 38 (Q): H 8.262 8.262 8.357 -0.095 RESID 39 (K): N 122.996 122.996 119.496 3.500 RESID 39 (K): HA 4.296 4.296 4.167 0.129 RESID 39 (K): C 176.240 176.240 176.443 -0.203 RESID 39 (K): CA 55.795 55.795 56.388 -0.593 RESID 39 (K): CB 32.981 32.981 32.215 0.766 RESID 39 (K): H 8.416 8.416 8.352 0.064 RESID 40 (L): N 123.709 123.709 126.889 -3.180 RESID 40 (L): HA 4.575 4.575 4.567 0.008 RESID 40 (L): CA 52.786 52.786 52.413 0.374 RESID 40 (L): CB 41.468 41.468 41.922 -0.454 RESID 40 (L): H 8.292 8.292 8.550 -0.258 RESID 41 (P): HA 4.348 4.348 4.377 -0.029 RESID 41 (P): CA 61.562 61.562 63.244 -1.682 RESID 41 (P): CB 32.340 32.340 30.940 1.400 N HA C CA CB H RESID 8 (E): -4.079 0.195 -0.626 -0.893 0.977 -0.055 RESID 9 (D): 2.815 0.363 0.782 -0.506 0.905 0.399 RESID 10 (W): -4.403 0.137 -0.466 -1.369 1.285 0.356 RESID 11 (L): -4.655 -0.133 -0.127 -0.257 1.031 0.375 RESID 12 (C): 1.948 -0.120 1.573 0.540 1.807 -0.143 RESID 13 (N): 4.586 -0.232 -0.342 0.021 -0.304 0.283 RESID 14 (K): 0.891 -0.081 0.250 -0.847 -0.546 0.994 RESID 15 (C): 5.812 0.012 ----- ----- 3.757 1.062 RESID 16 (G): -1.267 ----- ----- 1.128 ----- -0.254 RESID 17 (V): 7.003 -0.248 ----- 1.339 -0.273 0.745 RESID 18 (Q): -0.405 0.022 0.676 0.211 -0.824 -0.238 RESID 19 (N): -1.266 -0.436 0.157 0.084 3.066 0.963 RESID 20 (F): -2.113 -0.232 1.067 -0.134 -2.297 -0.403 RESID 21 (K): -3.860 -0.411 0.234 1.172 0.315 0.461 RESID 22 (R): -3.353 -0.264 0.399 1.818 -0.176 -1.025 RESID 23 (R): -2.290 -0.191 0.665 1.378 0.271 0.336 RESID 24 (E): -3.448 0.170 -0.209 -2.175 0.556 0.210 RESID 25 (K): 1.030 -0.234 -1.045 -0.015 -1.001 0.050 RESID 26 (C): 6.432 -0.684 1.493 -1.944 3.585 0.011 RESID 27 (F): 7.085 0.024 -1.401 -0.378 0.028 0.765 RESID 28 (K): 10.939 -0.215 1.172 0.871 1.973 1.275 RESID 29 (C): -1.835 0.218 1.917 0.037 5.256 0.110 RESID 30 (G): 1.240 ----- ----- 0.564 ----- -0.237 RESID 31 (V): 2.611 0.051 ----- 2.575 -0.585 0.134 RESID 32 (P): ----- 0.073 -0.966 0.159 0.459 ----- RESID 33 (K): -2.169 -0.011 -1.099 -0.568 1.138 -0.377 RESID 34 (S): -1.017 0.042 -0.170 -2.484 -0.051 -0.294 RESID 35 (E): 1.617 -0.146 0.584 0.182 1.256 0.262 RESID 36 (A): 1.062 -0.188 -0.004 0.110 -0.180 0.797 RESID 37 (E): -3.047 -0.057 0.227 0.643 -0.433 0.223 RESID 38 (Q): 1.563 0.040 0.258 -0.054 0.301 -0.095 RESID 39 (K): 3.500 0.129 -0.203 -0.593 0.766 0.064 RESID 40 (L): -3.180 0.008 ----- 0.374 -0.454 -0.258 RESID 41 (P): ----- -0.029 ----- -1.682 1.400 ----- DATA CS_STAT_INFO N RMS: 3.924 ppm Count: 33 Average Difference: -0.419 +/- 3.962 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 32 Average Difference: 0.076 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 27 Average Difference: -0.178 +/- 0.840 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 33 Average Difference: 0.021 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 2.203 ppm Count: 33 Average Difference: -0.444 +/- 2.192 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 33 Average Difference: -0.191 +/- 0.500 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 120.250 1.050 RESID 7 (N): CB 30.000 30.000 38.192 -8.192 RESID 7 (N): H 8.535 8.535 7.897 0.638 RESID 8 (E): N 119.801 119.801 123.932 -4.131 RESID 8 (E): HA 4.440 4.440 4.191 0.249 RESID 8 (E): C 175.693 175.693 176.477 -0.784 RESID 8 (E): CA 55.855 55.855 56.790 -0.935 RESID 8 (E): CB 31.029 31.029 29.974 1.054 RESID 8 (E): H 8.372 8.372 8.515 -0.143 RESID 9 (D): N 120.567 120.567 118.871 1.696 RESID 9 (D): HA 4.727 4.727 4.392 0.335 RESID 9 (D): C 175.618 175.618 175.835 -0.217 RESID 9 (D): CA 54.857 54.857 55.768 -0.911 RESID 9 (D): CB 41.330 41.330 41.363 -0.033 RESID 9 (D): H 8.158 8.158 8.177 -0.019 RESID 10 (W): N 116.757 116.757 118.155 -1.398 RESID 10 (W): HA 5.014 5.014 4.842 0.172 RESID 10 (W): C 173.732 173.732 173.726 0.006 RESID 10 (W): CA 54.037 54.037 55.392 -1.355 RESID 10 (W): CB 31.370 31.370 30.631 0.739 RESID 10 (W): H 8.476 8.476 7.691 0.785 RESID 11 (L): N 122.486 122.486 124.242 -1.756 RESID 11 (L): HA 4.519 4.519 5.108 -0.589 RESID 11 (L): C 176.547 176.547 176.379 0.168 RESID 11 (L): CA 53.317 53.317 53.123 0.194 RESID 11 (L): CB 43.660 43.660 43.278 0.382 RESID 11 (L): H 8.810 8.810 8.591 0.219 RESID 12 (C): N 126.739 126.739 125.759 0.980 RESID 12 (C): HA 4.587 4.587 4.646 -0.059 RESID 12 (C): C 177.636 177.636 175.213 2.423 RESID 12 (C): CA 59.506 59.506 59.423 0.083 RESID 12 (C): CB 31.330 31.330 28.946 2.384 RESID 12 (C): H 8.574 8.574 8.605 -0.031 RESID 13 (N): N 127.516 127.516 124.526 2.990 RESID 13 (N): HA 4.534 4.534 4.854 -0.320 RESID 13 (N): C 175.471 175.471 175.066 0.405 RESID 13 (N): CA 54.972 54.972 54.103 0.869 RESID 13 (N): CB 38.776 38.776 38.419 0.357 RESID 13 (N): H 9.229 9.229 9.006 0.223 RESID 14 (K): N 120.919 120.919 120.055 0.864 RESID 14 (K): HA 4.359 4.359 4.568 -0.209 RESID 14 (K): C 178.199 178.199 177.807 0.392 RESID 14 (K): CA 57.428 57.428 57.372 0.056 RESID 14 (K): CB 32.706 32.706 34.339 -1.633 RESID 14 (K): H 9.274 9.274 8.000 1.274 RESID 15 (C): N 119.236 119.236 114.752 4.484 RESID 15 (C): HA 4.722 4.722 4.500 0.222 RESID 15 (C): CB 32.353 32.353 27.959 4.394 RESID 15 (C): H 9.014 9.014 8.068 0.946 RESID 16 (G): N 110.235 110.235 111.326 -1.091 RESID 16 (G): CA 46.295 46.295 45.628 0.667 RESID 16 (G): H 7.817 7.817 8.075 -0.258 RESID 17 (V): N 121.337 121.337 114.739 6.598 RESID 17 (V): HA 4.250 4.250 4.638 -0.388 RESID 17 (V): CA 61.124 61.124 59.265 1.859 RESID 17 (V): CB 33.392 33.392 34.648 -1.256 RESID 17 (V): H 8.220 8.220 7.561 0.659 RESID 18 (Q): N 121.310 121.310 122.606 -1.296 RESID 18 (Q): HA 4.353 4.353 4.749 -0.396 RESID 18 (Q): C 174.823 174.823 175.528 -0.705 RESID 18 (Q): CA 55.308 55.308 54.547 0.761 RESID 18 (Q): CB 29.505 29.505 30.126 -0.621 RESID 18 (Q): H 8.218 8.218 8.497 -0.279 RESID 19 (N): N 122.482 122.482 122.539 -0.057 RESID 19 (N): HA 4.490 4.490 4.798 -0.308 RESID 19 (N): C 173.360 173.360 173.570 -0.210 RESID 19 (N): CA 52.058 52.058 51.671 0.387 RESID 19 (N): CB 43.372 43.372 39.083 4.289 RESID 19 (N): H 9.041 9.041 8.008 1.033 RESID 20 (F): N 117.484 117.484 120.164 -2.680 RESID 20 (F): HA 4.658 4.658 4.651 0.007 RESID 20 (F): C 176.810 176.810 176.157 0.653 RESID 20 (F): CA 56.786 56.786 56.436 0.350 RESID 20 (F): CB 40.003 40.003 38.012 1.991 RESID 20 (F): H 7.846 7.846 8.206 -0.360 RESID 21 (K): N 120.464 120.464 117.944 2.520 RESID 21 (K): HA 4.128 4.128 3.887 0.241 RESID 21 (K): C 176.254 176.254 177.321 -1.067 RESID 21 (K): CA 58.878 58.878 58.755 0.123 RESID 21 (K): CB 32.334 32.334 29.791 2.543 RESID 21 (K): H 8.516 8.516 7.680 0.836 RESID 22 (R): N 112.820 112.820 122.370 -9.550 RESID 22 (R): HA 4.229 4.229 4.397 -0.168 RESID 22 (R): C 176.851 176.851 175.647 1.204 RESID 22 (R): CA 56.426 56.426 55.518 0.908 RESID 22 (R): CB 29.732 29.732 28.481 1.251 RESID 22 (R): H 7.125 7.125 7.967 -0.842 RESID 23 (R): N 119.307 119.307 120.488 -1.181 RESID 23 (R): HA 4.382 4.382 4.742 -0.360 RESID 23 (R): C 177.143 177.143 176.100 1.043 RESID 23 (R): CA 57.037 57.037 55.039 1.998 RESID 23 (R): CB 30.944 30.944 31.788 -0.844 RESID 23 (R): H 8.349 8.349 7.847 0.502 RESID 24 (E): N 120.195 120.195 124.694 -4.499 RESID 24 (E): HA 4.264 4.264 4.115 0.149 RESID 24 (E): C 176.371 176.371 176.266 0.105 RESID 24 (E): CA 56.975 56.975 59.338 -2.363 RESID 24 (E): CB 30.819 30.819 30.380 0.439 RESID 24 (E): H 8.967 8.967 9.083 -0.116 RESID 25 (K): N 116.632 116.632 117.027 -0.395 RESID 25 (K): HA 4.906 4.906 5.272 -0.366 RESID 25 (K): C 174.820 174.820 176.176 -1.356 RESID 25 (K): CA 54.064 54.064 54.401 -0.337 RESID 25 (K): CB 35.743 35.743 35.875 -0.132 RESID 25 (K): H 7.862 7.862 7.863 -0.001 RESID 26 (C): N 124.535 124.535 120.015 4.520 RESID 26 (C): HA 4.181 4.181 4.465 -0.284 RESID 26 (C): C 178.895 178.895 176.168 2.727 RESID 26 (C): CA 59.174 59.174 60.987 -1.813 RESID 26 (C): CB 30.942 30.942 28.117 2.825 RESID 26 (C): H 8.678 8.678 8.663 0.015 RESID 27 (F): N 129.286 129.286 123.150 6.136 RESID 27 (F): HA 4.350 4.350 4.317 0.033 RESID 27 (F): C 174.408 174.408 175.664 -1.256 RESID 27 (F): CA 59.726 59.726 60.185 -0.459 RESID 27 (F): CB 38.424 38.424 38.215 0.209 RESID 27 (F): H 9.344 9.344 9.074 0.270 RESID 28 (K): N 124.525 124.525 114.796 9.729 RESID 28 (K): HA 4.063 4.063 4.207 -0.144 RESID 28 (K): C 177.362 177.362 176.638 0.724 RESID 28 (K): CA 57.244 57.244 56.290 0.954 RESID 28 (K): CB 33.310 33.310 31.467 1.843 RESID 28 (K): H 8.765 8.765 7.448 1.317 RESID 29 (C): N 117.596 117.596 118.838 -1.242 RESID 29 (C): HA 4.797 4.797 4.569 0.228 RESID 29 (C): C 177.501 177.501 175.985 1.516 RESID 29 (C): CA 58.921 58.921 59.092 -0.171 RESID 29 (C): CB 32.088 32.088 26.568 5.520 RESID 29 (C): H 8.357 8.357 8.081 0.276 RESID 30 (G): N 110.623 110.623 109.537 1.086 RESID 30 (G): CA 46.135 46.135 45.728 0.407 RESID 30 (G): H 7.519 7.519 7.674 -0.155 RESID 31 (V): N 122.592 122.592 120.545 2.047 RESID 31 (V): HA 4.348 4.348 4.254 0.094 RESID 31 (V): CA 61.591 61.591 60.003 1.588 RESID 31 (V): CB 32.238 32.238 33.086 -0.848 RESID 31 (V): H 8.120 8.120 7.852 0.268 RESID 32 (P): HA 4.650 4.650 4.527 0.123 RESID 32 (P): C 176.413 176.413 177.287 -0.874 RESID 32 (P): CA 62.772 62.772 62.795 -0.023 RESID 32 (P): CB 32.650 32.650 32.128 0.522 RESID 33 (K): N 122.957 122.957 125.533 -2.576 RESID 33 (K): HA 3.109 3.109 2.895 0.214 RESID 33 (K): C 176.726 176.726 177.120 -0.394 RESID 33 (K): CA 58.359 58.359 58.337 0.022 RESID 33 (K): CB 32.700 32.700 31.377 1.323 RESID 33 (K): H 7.956 7.956 8.143 -0.187 RESID 34 (S): N 112.323 112.323 112.946 -0.623 RESID 34 (S): HA 4.138 4.138 4.182 -0.044 RESID 34 (S): C 175.141 175.141 175.675 -0.534 RESID 34 (S): CA 59.160 59.160 61.015 -1.855 RESID 34 (S): CB 62.820 62.820 62.901 -0.081 RESID 34 (S): H 8.139 8.139 8.184 -0.045 RESID 35 (E): N 120.171 120.171 119.251 0.920 RESID 35 (E): HA 4.251 4.251 4.260 -0.009 RESID 35 (E): C 176.796 176.796 175.585 1.211 RESID 35 (E): CA 56.589 56.589 56.736 -0.147 RESID 35 (E): CB 30.584 30.584 30.166 0.418 RESID 35 (E): H 7.750 7.750 7.645 0.105 RESID 36 (A): N 122.364 122.364 121.630 0.734 RESID 36 (A): HA 4.272 4.272 4.456 -0.184 RESID 36 (A): C 177.942 177.942 177.103 0.839 RESID 36 (A): CA 52.881 52.881 51.186 1.695 RESID 36 (A): CB 20.587 20.587 20.798 -0.211 RESID 36 (A): H 8.216 8.216 6.903 1.313 RESID 37 (E): N 117.040 117.040 117.070 -0.030 RESID 37 (E): HA 4.353 4.353 3.978 0.375 RESID 37 (E): C 176.592 176.592 175.600 0.992 RESID 37 (E): CA 56.475 56.475 57.225 -0.750 RESID 37 (E): CB 30.170 30.170 29.558 0.612 RESID 37 (E): H 8.161 8.161 8.716 -0.555 RESID 38 (Q): N 120.895 120.895 122.002 -1.107 RESID 38 (Q): HA 4.254 4.254 4.504 -0.250 RESID 38 (Q): C 175.615 175.615 174.762 0.853 RESID 38 (Q): CA 55.689 55.689 55.359 0.330 RESID 38 (Q): CB 29.560 29.560 29.204 0.356 RESID 38 (Q): H 8.262 8.262 8.532 -0.270 RESID 39 (K): N 122.996 122.996 123.751 -0.755 RESID 39 (K): HA 4.296 4.296 4.639 -0.343 RESID 39 (K): C 176.240 176.240 175.782 0.458 RESID 39 (K): CA 55.795 55.795 55.212 0.583 RESID 39 (K): CB 32.981 32.981 34.020 -1.039 RESID 39 (K): H 8.416 8.416 8.474 -0.058 RESID 40 (L): N 123.709 123.709 123.618 0.091 RESID 40 (L): HA 4.575 4.575 4.547 0.028 RESID 40 (L): CA 52.786 52.786 53.319 -0.533 RESID 40 (L): CB 41.468 41.468 41.691 -0.223 RESID 40 (L): H 8.292 8.292 8.427 -0.135 RESID 41 (P): HA 4.348 4.348 4.464 -0.116 RESID 41 (P): CA 61.562 61.562 62.999 -1.437 RESID 41 (P): CB 32.340 32.340 30.152 2.188 N HA C CA CB H RESID 8 (E): -4.131 0.249 -0.784 -0.935 1.054 -0.143 RESID 9 (D): 1.696 0.335 -0.217 -0.911 -0.033 -0.019 RESID 10 (W): -1.398 0.172 0.006 -1.355 0.739 0.785 RESID 11 (L): -1.756 -0.589 0.168 0.194 0.382 0.219 RESID 12 (C): 0.980 -0.059 2.423 0.083 2.384 -0.031 RESID 13 (N): 2.990 -0.320 0.405 0.869 0.357 0.223 RESID 14 (K): 0.864 -0.209 0.392 0.056 -1.633 1.274 RESID 15 (C): 4.484 0.222 ----- ----- 4.394 0.946 RESID 16 (G): -1.091 ----- ----- 0.667 ----- -0.258 RESID 17 (V): 6.598 -0.388 ----- 1.859 -1.256 0.659 RESID 18 (Q): -1.296 -0.396 -0.705 0.761 -0.621 -0.279 RESID 19 (N): -0.057 -0.308 -0.210 0.387 4.289 1.033 RESID 20 (F): -2.680 0.007 0.653 0.350 1.991 -0.360 RESID 21 (K): 2.520 0.241 -1.067 0.123 2.543 0.836 RESID 22 (R): -9.550 -0.168 1.204 0.908 1.251 -0.842 RESID 23 (R): -1.181 -0.360 1.043 1.998 -0.844 0.502 RESID 24 (E): -4.499 0.149 0.105 -2.363 0.439 -0.116 RESID 25 (K): -0.395 -0.366 -1.356 -0.337 -0.132 -0.001 RESID 26 (C): 4.520 -0.284 2.727 -1.813 2.825 0.015 RESID 27 (F): 6.136 0.033 -1.256 -0.459 0.209 0.270 RESID 28 (K): 9.729 -0.144 0.724 0.954 1.843 1.317 RESID 29 (C): -1.242 0.228 1.516 -0.171 5.520 0.276 RESID 30 (G): 1.086 ----- ----- 0.407 ----- -0.155 RESID 31 (V): 2.047 0.094 ----- 1.588 -0.848 0.268 RESID 32 (P): ----- 0.123 -0.874 -0.023 0.522 ----- RESID 33 (K): -2.576 0.214 -0.394 0.022 1.323 -0.187 RESID 34 (S): -0.623 -0.044 -0.534 -1.855 -0.081 -0.045 RESID 35 (E): 0.920 -0.009 1.211 -0.147 0.418 0.105 RESID 36 (A): 0.734 -0.184 0.839 1.695 -0.211 1.313 RESID 37 (E): -0.030 0.375 0.992 -0.750 0.612 -0.555 RESID 38 (Q): -1.107 -0.250 0.853 0.330 0.356 -0.270 RESID 39 (K): -0.755 -0.343 0.458 0.583 -1.039 -0.058 RESID 40 (L): 0.091 0.028 ----- -0.533 -0.223 -0.135 RESID 41 (P): ----- -0.116 ----- -1.437 2.188 ----- DATA CS_STAT_INFO N RMS: 3.480 ppm Count: 33 Average Difference: -0.366 +/- 3.514 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 32 Average Difference: 0.065 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 27 Average Difference: -0.308 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 33 Average Difference: -0.022 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 2.344 ppm Count: 33 Average Difference: -0.622 +/- 2.295 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 33 Average Difference: -0.219 +/- 0.550 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 117.975 3.325 RESID 7 (N): CB 30.000 30.000 37.496 -7.496 RESID 7 (N): H 8.535 8.535 8.371 0.164 RESID 8 (E): N 119.801 119.801 120.701 -0.900 RESID 8 (E): HA 4.440 4.440 4.258 0.182 RESID 8 (E): C 175.693 175.693 176.208 -0.515 RESID 8 (E): CA 55.855 55.855 57.423 -1.568 RESID 8 (E): CB 31.029 31.029 30.017 1.012 RESID 8 (E): H 8.372 8.372 8.524 -0.152 RESID 9 (D): N 120.567 120.567 118.285 2.282 RESID 9 (D): HA 4.727 4.727 4.405 0.322 RESID 9 (D): C 175.618 175.618 175.986 -0.368 RESID 9 (D): CA 54.857 54.857 54.337 0.520 RESID 9 (D): CB 41.330 41.330 41.071 0.259 RESID 9 (D): H 8.158 8.158 7.825 0.333 RESID 10 (W): N 116.757 116.757 118.453 -1.696 RESID 10 (W): HA 5.014 5.014 4.997 0.017 RESID 10 (W): C 173.732 173.732 173.561 0.171 RESID 10 (W): CA 54.037 54.037 54.552 -0.515 RESID 10 (W): CB 31.370 31.370 31.032 0.338 RESID 10 (W): H 8.476 8.476 8.446 0.030 RESID 11 (L): N 122.486 122.486 123.319 -0.833 RESID 11 (L): HA 4.519 4.519 5.017 -0.498 RESID 11 (L): C 176.547 176.547 176.543 0.004 RESID 11 (L): CA 53.317 53.317 53.489 -0.172 RESID 11 (L): CB 43.660 43.660 43.109 0.550 RESID 11 (L): H 8.810 8.810 8.456 0.354 RESID 12 (C): N 126.739 126.739 124.673 2.066 RESID 12 (C): HA 4.587 4.587 4.669 -0.082 RESID 12 (C): C 177.636 177.636 175.962 1.674 RESID 12 (C): CA 59.506 59.506 59.325 0.181 RESID 12 (C): CB 31.330 31.330 29.836 1.494 RESID 12 (C): H 8.574 8.574 8.522 0.052 RESID 13 (N): N 127.516 127.516 122.920 4.596 RESID 13 (N): HA 4.534 4.534 4.639 -0.105 RESID 13 (N): C 175.471 175.471 175.629 -0.158 RESID 13 (N): CA 54.972 54.972 54.715 0.257 RESID 13 (N): CB 38.776 38.776 38.481 0.295 RESID 13 (N): H 9.229 9.229 8.911 0.318 RESID 14 (K): N 120.919 120.919 120.821 0.098 RESID 14 (K): HA 4.359 4.359 4.410 -0.051 RESID 14 (K): C 178.199 178.199 178.194 0.005 RESID 14 (K): CA 57.428 57.428 58.338 -0.910 RESID 14 (K): CB 32.706 32.706 32.981 -0.275 RESID 14 (K): H 9.274 9.274 8.262 1.012 RESID 15 (C): N 119.236 119.236 114.077 5.159 RESID 15 (C): HA 4.722 4.722 4.611 0.111 RESID 15 (C): CB 32.353 32.353 27.905 4.448 RESID 15 (C): H 9.014 9.014 7.953 1.061 RESID 16 (G): N 110.235 110.235 111.148 -0.913 RESID 16 (G): CA 46.295 46.295 45.157 1.138 RESID 16 (G): H 7.817 7.817 8.060 -0.243 RESID 17 (V): N 121.337 121.337 115.419 5.918 RESID 17 (V): HA 4.250 4.250 4.235 0.015 RESID 17 (V): CA 61.124 61.124 61.740 -0.616 RESID 17 (V): CB 33.392 33.392 32.880 0.512 RESID 17 (V): H 8.220 8.220 7.175 1.045 RESID 18 (Q): N 121.310 121.310 127.044 -5.734 RESID 18 (Q): HA 4.353 4.353 4.407 -0.054 RESID 18 (Q): C 174.823 174.823 175.497 -0.674 RESID 18 (Q): CA 55.308 55.308 54.965 0.343 RESID 18 (Q): CB 29.505 29.505 28.991 0.514 RESID 18 (Q): H 8.218 8.218 8.622 -0.404 RESID 19 (N): N 122.482 122.482 124.064 -1.582 RESID 19 (N): HA 4.490 4.490 4.669 -0.179 RESID 19 (N): C 173.360 173.360 174.451 -1.091 RESID 19 (N): CA 52.058 52.058 51.657 0.400 RESID 19 (N): CB 43.372 43.372 38.554 4.818 RESID 19 (N): H 9.041 9.041 7.683 1.358 RESID 20 (F): N 117.484 117.484 120.631 -3.147 RESID 20 (F): HA 4.658 4.658 4.419 0.239 RESID 20 (F): C 176.810 176.810 175.263 1.547 RESID 20 (F): CA 56.786 56.786 55.916 0.870 RESID 20 (F): CB 40.003 40.003 37.937 2.066 RESID 20 (F): H 7.846 7.846 8.293 -0.447 RESID 21 (K): N 120.464 120.464 118.513 1.951 RESID 21 (K): HA 4.128 4.128 3.685 0.443 RESID 21 (K): C 176.254 176.254 177.253 -0.999 RESID 21 (K): CA 58.878 58.878 58.671 0.207 RESID 21 (K): CB 32.334 32.334 29.961 2.373 RESID 21 (K): H 8.516 8.516 7.657 0.859 RESID 22 (R): N 112.820 112.820 123.696 -10.876 RESID 22 (R): HA 4.229 4.229 4.426 -0.197 RESID 22 (R): C 176.851 176.851 175.840 1.011 RESID 22 (R): CA 56.426 56.426 55.408 1.018 RESID 22 (R): CB 29.732 29.732 28.389 1.343 RESID 22 (R): H 7.125 7.125 7.880 -0.755 RESID 23 (R): N 119.307 119.307 120.484 -1.177 RESID 23 (R): HA 4.382 4.382 4.732 -0.350 RESID 23 (R): C 177.143 177.143 175.938 1.205 RESID 23 (R): CA 57.037 57.037 55.418 1.619 RESID 23 (R): CB 30.944 30.944 31.835 -0.891 RESID 23 (R): H 8.349 8.349 7.784 0.565 RESID 24 (E): N 120.195 120.195 122.337 -2.142 RESID 24 (E): HA 4.264 4.264 4.293 -0.029 RESID 24 (E): C 176.371 176.371 176.840 -0.469 RESID 24 (E): CA 56.975 56.975 57.715 -0.740 RESID 24 (E): CB 30.819 30.819 29.916 0.903 RESID 24 (E): H 8.967 8.967 9.092 -0.125 RESID 25 (K): N 116.632 116.632 117.303 -0.671 RESID 25 (K): HA 4.906 4.906 5.263 -0.357 RESID 25 (K): C 174.820 174.820 176.174 -1.354 RESID 25 (K): CA 54.064 54.064 54.105 -0.041 RESID 25 (K): CB 35.743 35.743 36.477 -0.734 RESID 25 (K): H 7.862 7.862 7.867 -0.005 RESID 26 (C): N 124.535 124.535 119.881 4.654 RESID 26 (C): HA 4.181 4.181 4.695 -0.514 RESID 26 (C): C 178.895 178.895 176.866 2.029 RESID 26 (C): CA 59.174 59.174 60.587 -1.413 RESID 26 (C): CB 30.942 30.942 27.706 3.236 RESID 26 (C): H 8.678 8.678 8.771 -0.093 RESID 27 (F): N 129.286 129.286 123.401 5.885 RESID 27 (F): HA 4.350 4.350 4.352 -0.002 RESID 27 (F): C 174.408 174.408 175.676 -1.268 RESID 27 (F): CA 59.726 59.726 60.047 -0.321 RESID 27 (F): CB 38.424 38.424 38.285 0.139 RESID 27 (F): H 9.344 9.344 9.094 0.250 RESID 28 (K): N 124.525 124.525 114.601 9.924 RESID 28 (K): HA 4.063 4.063 4.248 -0.185 RESID 28 (K): C 177.362 177.362 176.512 0.850 RESID 28 (K): CA 57.244 57.244 56.346 0.898 RESID 28 (K): CB 33.310 33.310 31.566 1.744 RESID 28 (K): H 8.765 8.765 7.470 1.295 RESID 29 (C): N 117.596 117.596 119.353 -1.757 RESID 29 (C): HA 4.797 4.797 4.572 0.225 RESID 29 (C): C 177.501 177.501 174.943 2.558 RESID 29 (C): CA 58.921 58.921 59.042 -0.121 RESID 29 (C): CB 32.088 32.088 27.069 5.019 RESID 29 (C): H 8.357 8.357 8.253 0.104 RESID 30 (G): N 110.623 110.623 109.546 1.077 RESID 30 (G): CA 46.135 46.135 45.466 0.669 RESID 30 (G): H 7.519 7.519 7.559 -0.040 RESID 31 (V): N 122.592 122.592 120.731 1.861 RESID 31 (V): HA 4.348 4.348 4.439 -0.091 RESID 31 (V): CA 61.591 61.591 58.409 3.182 RESID 31 (V): CB 32.238 32.238 34.716 -2.478 RESID 31 (V): H 8.120 8.120 8.112 0.008 RESID 32 (P): HA 4.650 4.650 4.621 0.029 RESID 32 (P): C 176.413 176.413 176.740 -0.327 RESID 32 (P): CA 62.772 62.772 62.592 0.180 RESID 32 (P): CB 32.650 32.650 32.089 0.561 RESID 33 (K): N 122.957 122.957 125.942 -2.985 RESID 33 (K): HA 3.109 3.109 2.728 0.381 RESID 33 (K): C 176.726 176.726 177.909 -1.183 RESID 33 (K): CA 58.359 58.359 59.608 -1.249 RESID 33 (K): CB 32.700 32.700 31.743 0.957 RESID 33 (K): H 7.956 7.956 8.207 -0.251 RESID 34 (S): N 112.323 112.323 113.379 -1.056 RESID 34 (S): HA 4.138 4.138 4.090 0.048 RESID 34 (S): C 175.141 175.141 175.603 -0.462 RESID 34 (S): CA 59.160 59.160 61.638 -2.478 RESID 34 (S): CB 62.820 62.820 62.747 0.073 RESID 34 (S): H 8.139 8.139 8.418 -0.279 RESID 35 (E): N 120.171 120.171 118.321 1.850 RESID 35 (E): HA 4.251 4.251 4.358 -0.107 RESID 35 (E): C 176.796 176.796 176.958 -0.162 RESID 35 (E): CA 56.589 56.589 56.612 -0.023 RESID 35 (E): CB 30.584 30.584 29.807 0.777 RESID 35 (E): H 7.750 7.750 7.501 0.249 RESID 36 (A): N 122.364 122.364 120.716 1.648 RESID 36 (A): HA 4.272 4.272 4.719 -0.447 RESID 36 (A): C 177.942 177.942 177.935 0.007 RESID 36 (A): CA 52.881 52.881 52.720 0.161 RESID 36 (A): CB 20.587 20.587 19.538 1.049 RESID 36 (A): H 8.216 8.216 7.270 0.946 RESID 37 (E): N 117.040 117.040 119.575 -2.535 RESID 37 (E): HA 4.353 4.353 4.235 0.118 RESID 37 (E): C 176.592 176.592 175.723 0.869 RESID 37 (E): CA 56.475 56.475 55.814 0.661 RESID 37 (E): CB 30.170 30.170 29.913 0.257 RESID 37 (E): H 8.161 8.161 7.669 0.492 RESID 38 (Q): N 120.895 120.895 126.155 -5.260 RESID 38 (Q): HA 4.254 4.254 4.049 0.205 RESID 38 (Q): C 175.615 175.615 175.909 -0.294 RESID 38 (Q): CA 55.689 55.689 56.792 -1.103 RESID 38 (Q): CB 29.560 29.560 27.911 1.649 RESID 38 (Q): H 8.262 8.262 8.651 -0.389 RESID 39 (K): N 122.996 122.996 123.913 -0.917 RESID 39 (K): HA 4.296 4.296 4.017 0.279 RESID 39 (K): C 176.240 176.240 174.958 1.282 RESID 39 (K): CA 55.795 55.795 56.586 -0.791 RESID 39 (K): CB 32.981 32.981 32.735 0.246 RESID 39 (K): H 8.416 8.416 7.989 0.427 RESID 40 (L): N 123.709 123.709 125.325 -1.616 RESID 40 (L): HA 4.575 4.575 4.363 0.212 RESID 40 (L): CA 52.786 52.786 54.053 -1.267 RESID 40 (L): CB 41.468 41.468 41.563 -0.095 RESID 40 (L): H 8.292 8.292 8.442 -0.150 RESID 41 (P): HA 4.348 4.348 4.469 -0.121 RESID 41 (P): CA 61.562 61.562 62.649 -1.087 RESID 41 (P): CB 32.340 32.340 31.959 0.381 N HA C CA CB H RESID 8 (E): -0.900 0.182 -0.515 -1.568 1.012 -0.152 RESID 9 (D): 2.282 0.322 -0.368 0.520 0.259 0.333 RESID 10 (W): -1.696 0.017 0.171 -0.515 0.338 0.030 RESID 11 (L): -0.833 -0.498 0.004 -0.172 0.550 0.354 RESID 12 (C): 2.066 -0.082 1.674 0.181 1.494 0.052 RESID 13 (N): 4.596 -0.105 -0.158 0.257 0.295 0.318 RESID 14 (K): 0.098 -0.051 0.005 -0.910 -0.275 1.012 RESID 15 (C): 5.159 0.111 ----- ----- 4.448 1.061 RESID 16 (G): -0.913 ----- ----- 1.138 ----- -0.243 RESID 17 (V): 5.918 0.015 ----- -0.616 0.512 1.045 RESID 18 (Q): -5.734 -0.054 -0.674 0.343 0.514 -0.404 RESID 19 (N): -1.582 -0.179 -1.091 0.400 4.818 1.358 RESID 20 (F): -3.147 0.239 1.547 0.870 2.066 -0.447 RESID 21 (K): 1.951 0.443 -0.999 0.207 2.373 0.859 RESID 22 (R): -10.876 -0.197 1.011 1.018 1.343 -0.755 RESID 23 (R): -1.177 -0.350 1.205 1.619 -0.891 0.565 RESID 24 (E): -2.142 -0.029 -0.469 -0.740 0.903 -0.125 RESID 25 (K): -0.671 -0.357 -1.354 -0.041 -0.734 -0.005 RESID 26 (C): 4.654 -0.514 2.029 -1.413 3.236 -0.093 RESID 27 (F): 5.885 -0.002 -1.268 -0.321 0.139 0.250 RESID 28 (K): 9.924 -0.185 0.850 0.898 1.744 1.295 RESID 29 (C): -1.757 0.225 2.558 -0.121 5.019 0.104 RESID 30 (G): 1.077 ----- ----- 0.669 ----- -0.040 RESID 31 (V): 1.861 -0.091 ----- 3.182 -2.478 0.008 RESID 32 (P): ----- 0.029 -0.327 0.180 0.561 ----- RESID 33 (K): -2.985 0.381 -1.183 -1.249 0.957 -0.251 RESID 34 (S): -1.056 0.048 -0.462 -2.478 0.073 -0.279 RESID 35 (E): 1.850 -0.107 -0.162 -0.023 0.777 0.249 RESID 36 (A): 1.648 -0.447 0.007 0.161 1.049 0.946 RESID 37 (E): -2.535 0.118 0.869 0.661 0.257 0.492 RESID 38 (Q): -5.260 0.205 -0.294 -1.103 1.649 -0.389 RESID 39 (K): -0.917 0.279 1.282 -0.791 0.246 0.427 RESID 40 (L): -1.616 0.212 ----- -1.267 -0.095 -0.150 RESID 41 (P): ----- -0.121 ----- -1.087 0.381 ----- DATA CS_STAT_INFO N RMS: 3.887 ppm Count: 33 Average Difference: -0.197 +/- 3.942 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 32 Average Difference: 0.017 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 27 Average Difference: -0.144 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 33 Average Difference: 0.064 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 2.258 ppm Count: 33 Average Difference: -0.759 +/- 2.160 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 33 Average Difference: -0.230 +/- 0.538 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 119.911 1.389 RESID 7 (N): CB 30.000 30.000 39.271 -9.271 RESID 7 (N): H 8.535 8.535 7.897 0.638 RESID 8 (E): N 119.801 119.801 120.321 -0.520 RESID 8 (E): HA 4.440 4.440 4.394 0.046 RESID 8 (E): C 175.693 175.693 174.887 0.806 RESID 8 (E): CA 55.855 55.855 55.472 0.383 RESID 8 (E): CB 31.029 31.029 30.266 0.763 RESID 8 (E): H 8.372 8.372 8.628 -0.256 RESID 9 (D): N 120.567 120.567 121.775 -1.208 RESID 9 (D): HA 4.727 4.727 4.353 0.374 RESID 9 (D): C 175.618 175.618 175.762 -0.144 RESID 9 (D): CA 54.857 54.857 54.983 -0.126 RESID 9 (D): CB 41.330 41.330 40.347 0.983 RESID 9 (D): H 8.158 8.158 8.141 0.017 RESID 10 (W): N 116.757 116.757 122.683 -5.926 RESID 10 (W): HA 5.014 5.014 4.804 0.210 RESID 10 (W): C 173.732 173.732 174.445 -0.713 RESID 10 (W): CA 54.037 54.037 55.733 -1.696 RESID 10 (W): CB 31.370 31.370 30.051 1.319 RESID 10 (W): H 8.476 8.476 7.657 0.819 RESID 11 (L): N 122.486 122.486 124.939 -2.453 RESID 11 (L): HA 4.519 4.519 5.113 -0.594 RESID 11 (L): C 176.547 176.547 176.525 0.022 RESID 11 (L): CA 53.317 53.317 53.232 0.085 RESID 11 (L): CB 43.660 43.660 43.454 0.206 RESID 11 (L): H 8.810 8.810 8.527 0.283 RESID 12 (C): N 126.739 126.739 125.029 1.710 RESID 12 (C): HA 4.587 4.587 4.679 -0.092 RESID 12 (C): C 177.636 177.636 175.170 2.466 RESID 12 (C): CA 59.506 59.506 59.280 0.226 RESID 12 (C): CB 31.330 31.330 29.454 1.875 RESID 12 (C): H 8.574 8.574 8.960 -0.386 RESID 13 (N): N 127.516 127.516 120.466 7.050 RESID 13 (N): HA 4.534 4.534 4.811 -0.277 RESID 13 (N): C 175.471 175.471 175.480 -0.009 RESID 13 (N): CA 54.972 54.972 54.032 0.940 RESID 13 (N): CB 38.776 38.776 39.050 -0.274 RESID 13 (N): H 9.229 9.229 8.830 0.399 RESID 14 (K): N 120.919 120.919 121.411 -0.492 RESID 14 (K): HA 4.359 4.359 4.415 -0.056 RESID 14 (K): C 178.199 178.199 178.008 0.191 RESID 14 (K): CA 57.428 57.428 58.799 -1.371 RESID 14 (K): CB 32.706 32.706 32.937 -0.230 RESID 14 (K): H 9.274 9.274 8.329 0.945 RESID 15 (C): N 119.236 119.236 114.061 5.175 RESID 15 (C): HA 4.722 4.722 4.589 0.133 RESID 15 (C): CB 32.353 32.353 28.331 4.022 RESID 15 (C): H 9.014 9.014 8.000 1.014 RESID 16 (G): N 110.235 110.235 111.438 -1.203 RESID 16 (G): CA 46.295 46.295 45.285 1.010 RESID 16 (G): H 7.817 7.817 8.187 -0.370 RESID 17 (V): N 121.337 121.337 116.546 4.791 RESID 17 (V): HA 4.250 4.250 4.528 -0.278 RESID 17 (V): CA 61.124 61.124 60.346 0.778 RESID 17 (V): CB 33.392 33.392 33.662 -0.270 RESID 17 (V): H 8.220 8.220 7.612 0.608 RESID 18 (Q): N 121.310 121.310 120.547 0.763 RESID 18 (Q): HA 4.353 4.353 4.454 -0.101 RESID 18 (Q): C 174.823 174.823 175.569 -0.746 RESID 18 (Q): CA 55.308 55.308 54.511 0.797 RESID 18 (Q): CB 29.505 29.505 29.982 -0.477 RESID 18 (Q): H 8.218 8.218 8.340 -0.122 RESID 19 (N): N 122.482 122.482 123.798 -1.316 RESID 19 (N): HA 4.490 4.490 4.530 -0.040 RESID 19 (N): C 173.360 173.360 175.471 -2.111 RESID 19 (N): CA 52.058 52.058 52.460 -0.402 RESID 19 (N): CB 43.372 43.372 38.699 4.673 RESID 19 (N): H 9.041 9.041 7.646 1.395 RESID 20 (F): N 117.484 117.484 122.128 -4.644 RESID 20 (F): HA 4.658 4.658 4.478 0.180 RESID 20 (F): C 176.810 176.810 175.534 1.276 RESID 20 (F): CA 56.786 56.786 55.623 1.163 RESID 20 (F): CB 40.003 40.003 37.226 2.777 RESID 20 (F): H 7.846 7.846 8.650 -0.804 RESID 21 (K): N 120.464 120.464 115.050 5.414 RESID 21 (K): HA 4.128 4.128 3.814 0.314 RESID 21 (K): C 176.254 176.254 176.312 -0.058 RESID 21 (K): CA 58.878 58.878 57.970 0.908 RESID 21 (K): CB 32.334 32.334 30.326 2.008 RESID 21 (K): H 8.516 8.516 7.516 1.000 RESID 22 (R): N 112.820 112.820 116.370 -3.550 RESID 22 (R): HA 4.229 4.229 4.507 -0.278 RESID 22 (R): C 176.851 176.851 176.648 0.203 RESID 22 (R): CA 56.426 56.426 55.934 0.492 RESID 22 (R): CB 29.732 29.732 31.342 -1.610 RESID 22 (R): H 7.125 7.125 7.834 -0.709 RESID 23 (R): N 119.307 119.307 120.993 -1.686 RESID 23 (R): HA 4.382 4.382 4.691 -0.309 RESID 23 (R): C 177.143 177.143 176.356 0.787 RESID 23 (R): CA 57.037 57.037 55.149 1.888 RESID 23 (R): CB 30.944 30.944 30.817 0.127 RESID 23 (R): H 8.349 8.349 8.367 -0.018 RESID 24 (E): N 120.195 120.195 123.228 -3.033 RESID 24 (E): HA 4.264 4.264 4.309 -0.045 RESID 24 (E): C 176.371 176.371 176.166 0.205 RESID 24 (E): CA 56.975 56.975 59.242 -2.267 RESID 24 (E): CB 30.819 30.819 30.169 0.650 RESID 24 (E): H 8.967 8.967 8.988 -0.021 RESID 25 (K): N 116.632 116.632 116.687 -0.055 RESID 25 (K): HA 4.906 4.906 5.247 -0.341 RESID 25 (K): C 174.820 174.820 176.429 -1.609 RESID 25 (K): CA 54.064 54.064 54.227 -0.163 RESID 25 (K): CB 35.743 35.743 36.181 -0.438 RESID 25 (K): H 7.862 7.862 7.591 0.271 RESID 26 (C): N 124.535 124.535 119.342 5.193 RESID 26 (C): HA 4.181 4.181 4.595 -0.414 RESID 26 (C): C 178.895 178.895 176.294 2.601 RESID 26 (C): CA 59.174 59.174 61.026 -1.851 RESID 26 (C): CB 30.942 30.942 28.160 2.782 RESID 26 (C): H 8.678 8.678 8.675 0.003 RESID 27 (F): N 129.286 129.286 123.257 6.029 RESID 27 (F): HA 4.350 4.350 4.317 0.033 RESID 27 (F): C 174.408 174.408 175.683 -1.275 RESID 27 (F): CA 59.726 59.726 60.196 -0.470 RESID 27 (F): CB 38.424 38.424 38.393 0.031 RESID 27 (F): H 9.344 9.344 9.304 0.040 RESID 28 (K): N 124.525 124.525 114.991 9.534 RESID 28 (K): HA 4.063 4.063 4.115 -0.052 RESID 28 (K): C 177.362 177.362 177.150 0.212 RESID 28 (K): CA 57.244 57.244 56.011 1.233 RESID 28 (K): CB 33.310 33.310 31.299 2.011 RESID 28 (K): H 8.765 8.765 7.595 1.170 RESID 29 (C): N 117.596 117.596 118.729 -1.133 RESID 29 (C): HA 4.797 4.797 4.526 0.271 RESID 29 (C): C 177.501 177.501 176.010 1.491 RESID 29 (C): CA 58.921 58.921 59.359 -0.438 RESID 29 (C): CB 32.088 32.088 26.419 5.670 RESID 29 (C): H 8.357 8.357 8.178 0.179 RESID 30 (G): N 110.623 110.623 108.774 1.849 RESID 30 (G): CA 46.135 46.135 45.873 0.262 RESID 30 (G): H 7.519 7.519 7.703 -0.184 RESID 31 (V): N 122.592 122.592 121.079 1.513 RESID 31 (V): HA 4.348 4.348 4.295 0.053 RESID 31 (V): CA 61.591 61.591 58.765 2.826 RESID 31 (V): CB 32.238 32.238 33.272 -1.034 RESID 31 (V): H 8.120 8.120 7.826 0.294 RESID 32 (P): HA 4.650 4.650 4.477 0.173 RESID 32 (P): C 176.413 176.413 177.442 -1.029 RESID 32 (P): CA 62.772 62.772 62.724 0.048 RESID 32 (P): CB 32.650 32.650 32.325 0.325 RESID 33 (K): N 122.957 122.957 124.354 -1.397 RESID 33 (K): HA 3.109 3.109 2.917 0.192 RESID 33 (K): C 176.726 176.726 177.303 -0.577 RESID 33 (K): CA 58.359 58.359 58.295 0.063 RESID 33 (K): CB 32.700 32.700 31.510 1.190 RESID 33 (K): H 7.956 7.956 8.395 -0.439 RESID 34 (S): N 112.323 112.323 112.634 -0.311 RESID 34 (S): HA 4.138 4.138 4.136 0.002 RESID 34 (S): C 175.141 175.141 175.646 -0.505 RESID 34 (S): CA 59.160 59.160 61.185 -2.025 RESID 34 (S): CB 62.820 62.820 62.821 -0.001 RESID 34 (S): H 8.139 8.139 8.264 -0.125 RESID 35 (E): N 120.171 120.171 118.333 1.838 RESID 35 (E): HA 4.251 4.251 4.379 -0.128 RESID 35 (E): C 176.796 176.796 176.099 0.697 RESID 35 (E): CA 56.589 56.589 56.688 -0.099 RESID 35 (E): CB 30.584 30.584 30.374 0.210 RESID 35 (E): H 7.750 7.750 7.528 0.222 RESID 36 (A): N 122.364 122.364 121.758 0.606 RESID 36 (A): HA 4.272 4.272 4.697 -0.425 RESID 36 (A): C 177.942 177.942 176.958 0.984 RESID 36 (A): CA 52.881 52.881 50.524 2.357 RESID 36 (A): CB 20.587 20.587 20.852 -0.265 RESID 36 (A): H 8.216 8.216 7.078 1.138 RESID 37 (E): N 117.040 117.040 118.003 -0.963 RESID 37 (E): HA 4.353 4.353 4.123 0.230 RESID 37 (E): C 176.592 176.592 175.443 1.149 RESID 37 (E): CA 56.475 56.475 57.195 -0.720 RESID 37 (E): CB 30.170 30.170 28.279 1.891 RESID 37 (E): H 8.161 8.161 8.398 -0.237 RESID 38 (Q): N 120.895 120.895 120.635 0.260 RESID 38 (Q): HA 4.254 4.254 4.327 -0.073 RESID 38 (Q): C 175.615 175.615 175.079 0.536 RESID 38 (Q): CA 55.689 55.689 55.744 -0.055 RESID 38 (Q): CB 29.560 29.560 28.239 1.321 RESID 38 (Q): H 8.262 8.262 8.359 -0.097 RESID 39 (K): N 122.996 122.996 126.158 -3.162 RESID 39 (K): HA 4.296 4.296 4.508 -0.212 RESID 39 (K): C 176.240 176.240 175.473 0.767 RESID 39 (K): CA 55.795 55.795 55.437 0.358 RESID 39 (K): CB 32.981 32.981 33.522 -0.541 RESID 39 (K): H 8.416 8.416 8.174 0.242 RESID 40 (L): N 123.709 123.709 126.544 -2.835 RESID 40 (L): HA 4.575 4.575 4.573 0.002 RESID 40 (L): CA 52.786 52.786 52.345 0.441 RESID 40 (L): CB 41.468 41.468 40.988 0.480 RESID 40 (L): H 8.292 8.292 8.527 -0.235 RESID 41 (P): HA 4.348 4.348 4.551 -0.203 RESID 41 (P): CA 61.562 61.562 62.335 -0.773 RESID 41 (P): CB 32.340 32.340 32.324 0.016 N HA C CA CB H RESID 8 (E): -0.520 0.046 0.806 0.383 0.763 -0.256 RESID 9 (D): -1.208 0.374 -0.144 -0.126 0.983 0.017 RESID 10 (W): -5.926 0.210 -0.713 -1.696 1.319 0.819 RESID 11 (L): -2.453 -0.594 0.022 0.085 0.206 0.283 RESID 12 (C): 1.710 -0.092 2.466 0.226 1.875 -0.386 RESID 13 (N): 7.050 -0.277 -0.009 0.940 -0.274 0.399 RESID 14 (K): -0.492 -0.056 0.191 -1.371 -0.230 0.945 RESID 15 (C): 5.175 0.133 ----- ----- 4.022 1.014 RESID 16 (G): -1.203 ----- ----- 1.010 ----- -0.370 RESID 17 (V): 4.791 -0.278 ----- 0.778 -0.270 0.608 RESID 18 (Q): 0.763 -0.101 -0.746 0.797 -0.477 -0.122 RESID 19 (N): -1.316 -0.040 -2.111 -0.402 4.673 1.395 RESID 20 (F): -4.644 0.180 1.276 1.163 2.777 -0.804 RESID 21 (K): 5.414 0.314 -0.058 0.908 2.008 1.000 RESID 22 (R): -3.550 -0.278 0.203 0.492 -1.610 -0.709 RESID 23 (R): -1.686 -0.309 0.787 1.888 0.127 -0.018 RESID 24 (E): -3.033 -0.045 0.205 -2.267 0.650 -0.021 RESID 25 (K): -0.055 -0.341 -1.609 -0.163 -0.438 0.271 RESID 26 (C): 5.193 -0.414 2.601 -1.851 2.782 0.003 RESID 27 (F): 6.029 0.033 -1.275 -0.470 0.031 0.040 RESID 28 (K): 9.534 -0.052 0.212 1.233 2.011 1.170 RESID 29 (C): -1.133 0.271 1.491 -0.438 5.670 0.179 RESID 30 (G): 1.849 ----- ----- 0.262 ----- -0.184 RESID 31 (V): 1.513 0.053 ----- 2.826 -1.034 0.294 RESID 32 (P): ----- 0.173 -1.029 0.048 0.325 ----- RESID 33 (K): -1.397 0.192 -0.577 0.063 1.190 -0.439 RESID 34 (S): -0.311 0.002 -0.505 -2.025 -0.001 -0.125 RESID 35 (E): 1.838 -0.128 0.697 -0.099 0.210 0.222 RESID 36 (A): 0.606 -0.425 0.984 2.357 -0.265 1.138 RESID 37 (E): -0.963 0.230 1.149 -0.720 1.891 -0.237 RESID 38 (Q): 0.260 -0.073 0.536 -0.055 1.321 -0.097 RESID 39 (K): -3.162 -0.212 0.767 0.358 -0.541 0.242 RESID 40 (L): -2.835 0.002 ----- 0.441 0.480 -0.235 RESID 41 (P): ----- -0.203 ----- -0.773 0.016 ----- DATA CS_STAT_INFO N RMS: 3.536 ppm Count: 33 Average Difference: -0.522 +/- 3.552 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 32 Average Difference: 0.053 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 27 Average Difference: -0.208 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 33 Average Difference: -0.115 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 2.454 ppm Count: 33 Average Difference: -0.634 +/- 2.407 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 33 Average Difference: -0.202 +/- 0.561 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 121.548 -0.248 RESID 7 (N): CB 30.000 30.000 40.124 -10.124 RESID 7 (N): H 8.535 8.535 8.106 0.429 RESID 8 (E): N 119.801 119.801 119.940 -0.139 RESID 8 (E): HA 4.440 4.440 4.206 0.234 RESID 8 (E): C 175.693 175.693 175.925 -0.232 RESID 8 (E): CA 55.855 55.855 57.399 -1.544 RESID 8 (E): CB 31.029 31.029 29.847 1.182 RESID 8 (E): H 8.372 8.372 8.593 -0.221 RESID 9 (D): N 120.567 120.567 120.340 0.227 RESID 9 (D): HA 4.727 4.727 4.423 0.304 RESID 9 (D): C 175.618 175.618 175.392 0.226 RESID 9 (D): CA 54.857 54.857 55.572 -0.715 RESID 9 (D): CB 41.330 41.330 40.834 0.496 RESID 9 (D): H 8.158 8.158 8.052 0.106 RESID 10 (W): N 116.757 116.757 119.606 -2.849 RESID 10 (W): HA 5.014 5.014 4.883 0.131 RESID 10 (W): C 173.732 173.732 173.771 -0.039 RESID 10 (W): CA 54.037 54.037 55.080 -1.043 RESID 10 (W): CB 31.370 31.370 31.211 0.159 RESID 10 (W): H 8.476 8.476 7.793 0.683 RESID 11 (L): N 122.486 122.486 124.870 -2.384 RESID 11 (L): HA 4.519 4.519 4.954 -0.435 RESID 11 (L): C 176.547 176.547 176.448 0.099 RESID 11 (L): CA 53.317 53.317 53.342 -0.025 RESID 11 (L): CB 43.660 43.660 42.589 1.071 RESID 11 (L): H 8.810 8.810 8.441 0.369 RESID 12 (C): N 126.739 126.739 123.799 2.940 RESID 12 (C): HA 4.587 4.587 4.761 -0.174 RESID 12 (C): C 177.636 177.636 175.840 1.796 RESID 12 (C): CA 59.506 59.506 59.030 0.476 RESID 12 (C): CB 31.330 31.330 30.035 1.294 RESID 12 (C): H 8.574 8.574 8.619 -0.045 RESID 13 (N): N 127.516 127.516 121.262 6.254 RESID 13 (N): HA 4.534 4.534 4.888 -0.354 RESID 13 (N): C 175.471 175.471 175.906 -0.435 RESID 13 (N): CA 54.972 54.972 54.787 0.185 RESID 13 (N): CB 38.776 38.776 38.720 0.056 RESID 13 (N): H 9.229 9.229 8.898 0.331 RESID 14 (K): N 120.919 120.919 120.821 0.098 RESID 14 (K): HA 4.359 4.359 4.445 -0.086 RESID 14 (K): C 178.199 178.199 178.079 0.120 RESID 14 (K): CA 57.428 57.428 57.756 -0.328 RESID 14 (K): CB 32.706 32.706 32.631 0.075 RESID 14 (K): H 9.274 9.274 8.345 0.929 RESID 15 (C): N 119.236 119.236 115.009 4.227 RESID 15 (C): HA 4.722 4.722 4.648 0.074 RESID 15 (C): CB 32.353 32.353 28.130 4.223 RESID 15 (C): H 9.014 9.014 8.074 0.940 RESID 16 (G): N 110.235 110.235 111.246 -1.011 RESID 16 (G): CA 46.295 46.295 45.347 0.948 RESID 16 (G): H 7.817 7.817 8.048 -0.231 RESID 17 (V): N 121.337 121.337 114.838 6.499 RESID 17 (V): HA 4.250 4.250 4.594 -0.344 RESID 17 (V): CA 61.124 61.124 59.729 1.395 RESID 17 (V): CB 33.392 33.392 33.587 -0.195 RESID 17 (V): H 8.220 8.220 7.328 0.892 RESID 18 (Q): N 121.310 121.310 120.299 1.011 RESID 18 (Q): HA 4.353 4.353 4.642 -0.289 RESID 18 (Q): C 174.823 174.823 175.289 -0.466 RESID 18 (Q): CA 55.308 55.308 54.389 0.919 RESID 18 (Q): CB 29.505 29.505 30.822 -1.317 RESID 18 (Q): H 8.218 8.218 8.412 -0.194 RESID 19 (N): N 122.482 122.482 122.124 0.358 RESID 19 (N): HA 4.490 4.490 4.786 -0.296 RESID 19 (N): C 173.360 173.360 174.180 -0.820 RESID 19 (N): CA 52.058 52.058 51.938 0.120 RESID 19 (N): CB 43.372 43.372 38.986 4.386 RESID 19 (N): H 9.041 9.041 7.814 1.227 RESID 20 (F): N 117.484 117.484 119.865 -2.381 RESID 20 (F): HA 4.658 4.658 4.619 0.039 RESID 20 (F): C 176.810 176.810 175.255 1.555 RESID 20 (F): CA 56.786 56.786 56.436 0.350 RESID 20 (F): CB 40.003 40.003 38.867 1.136 RESID 20 (F): H 7.846 7.846 8.127 -0.281 RESID 21 (K): N 120.464 120.464 117.270 3.194 RESID 21 (K): HA 4.128 4.128 3.881 0.247 RESID 21 (K): C 176.254 176.254 175.557 0.697 RESID 21 (K): CA 58.878 58.878 57.706 1.173 RESID 21 (K): CB 32.334 32.334 30.284 2.050 RESID 21 (K): H 8.516 8.516 8.282 0.234 RESID 22 (R): N 112.820 112.820 117.567 -4.747 RESID 22 (R): HA 4.229 4.229 4.384 -0.155 RESID 22 (R): C 176.851 176.851 175.819 1.032 RESID 22 (R): CA 56.426 56.426 56.330 0.097 RESID 22 (R): CB 29.732 29.732 32.091 -2.359 RESID 22 (R): H 7.125 7.125 7.883 -0.758 RESID 23 (R): N 119.307 119.307 123.335 -4.028 RESID 23 (R): HA 4.382 4.382 4.298 0.084 RESID 23 (R): C 177.143 177.143 176.793 0.350 RESID 23 (R): CA 57.037 57.037 57.343 -0.306 RESID 23 (R): CB 30.944 30.944 29.868 1.076 RESID 23 (R): H 8.349 8.349 8.476 -0.127 RESID 24 (E): N 120.195 120.195 125.295 -5.100 RESID 24 (E): HA 4.264 4.264 4.043 0.221 RESID 24 (E): C 176.371 176.371 176.513 -0.142 RESID 24 (E): CA 56.975 56.975 59.411 -2.436 RESID 24 (E): CB 30.819 30.819 29.982 0.837 RESID 24 (E): H 8.967 8.967 8.700 0.267 RESID 25 (K): N 116.632 116.632 116.865 -0.233 RESID 25 (K): HA 4.906 4.906 4.757 0.149 RESID 25 (K): C 174.820 174.820 176.732 -1.912 RESID 25 (K): CA 54.064 54.064 55.111 -1.047 RESID 25 (K): CB 35.743 35.743 34.463 1.280 RESID 25 (K): H 7.862 7.862 7.714 0.148 RESID 26 (C): N 124.535 124.535 118.625 5.910 RESID 26 (C): HA 4.181 4.181 4.549 -0.368 RESID 26 (C): C 178.895 178.895 176.274 2.621 RESID 26 (C): CA 59.174 59.174 61.096 -1.921 RESID 26 (C): CB 30.942 30.942 28.109 2.833 RESID 26 (C): H 8.678 8.678 8.481 0.197 RESID 27 (F): N 129.286 129.286 120.297 8.989 RESID 27 (F): HA 4.350 4.350 4.500 -0.150 RESID 27 (F): C 174.408 174.408 175.370 -0.962 RESID 27 (F): CA 59.726 59.726 59.141 0.585 RESID 27 (F): CB 38.424 38.424 38.287 0.137 RESID 27 (F): H 9.344 9.344 9.104 0.240 RESID 28 (K): N 124.525 124.525 115.122 9.403 RESID 28 (K): HA 4.063 4.063 4.159 -0.096 RESID 28 (K): C 177.362 177.362 176.512 0.850 RESID 28 (K): CA 57.244 57.244 55.992 1.252 RESID 28 (K): CB 33.310 33.310 31.789 1.521 RESID 28 (K): H 8.765 8.765 7.565 1.200 RESID 29 (C): N 117.596 117.596 119.324 -1.728 RESID 29 (C): HA 4.797 4.797 4.336 0.461 RESID 29 (C): C 177.501 177.501 175.661 1.840 RESID 29 (C): CA 58.921 58.921 60.742 -1.821 RESID 29 (C): CB 32.088 32.088 26.997 5.090 RESID 29 (C): H 8.357 8.357 8.333 0.024 RESID 30 (G): N 110.623 110.623 107.496 3.127 RESID 30 (G): CA 46.135 46.135 44.788 1.347 RESID 30 (G): H 7.519 7.519 8.244 -0.725 RESID 31 (V): N 122.592 122.592 124.329 -1.737 RESID 31 (V): HA 4.348 4.348 4.280 0.068 RESID 31 (V): CA 61.591 61.591 59.731 1.860 RESID 31 (V): CB 32.238 32.238 32.288 -0.050 RESID 31 (V): H 8.120 8.120 7.875 0.245 RESID 32 (P): HA 4.650 4.650 4.627 0.023 RESID 32 (P): C 176.413 176.413 176.912 -0.499 RESID 32 (P): CA 62.772 62.772 61.890 0.882 RESID 32 (P): CB 32.650 32.650 33.096 -0.446 RESID 33 (K): N 122.957 122.957 120.532 2.425 RESID 33 (K): HA 3.109 3.109 2.908 0.201 RESID 33 (K): C 176.726 176.726 178.296 -1.570 RESID 33 (K): CA 58.359 58.359 59.084 -0.725 RESID 33 (K): CB 32.700 32.700 31.614 1.086 RESID 33 (K): H 7.956 7.956 8.297 -0.341 RESID 34 (S): N 112.323 112.323 112.107 0.216 RESID 34 (S): HA 4.138 4.138 4.201 -0.063 RESID 34 (S): C 175.141 175.141 175.387 -0.246 RESID 34 (S): CA 59.160 59.160 60.796 -1.636 RESID 34 (S): CB 62.820 62.820 62.781 0.039 RESID 34 (S): H 8.139 8.139 8.104 0.035 RESID 35 (E): N 120.171 120.171 120.288 -0.117 RESID 35 (E): HA 4.251 4.251 4.425 -0.174 RESID 35 (E): C 176.796 176.796 176.362 0.434 RESID 35 (E): CA 56.589 56.589 56.159 0.430 RESID 35 (E): CB 30.584 30.584 30.470 0.114 RESID 35 (E): H 7.750 7.750 7.319 0.431 RESID 36 (A): N 122.364 122.364 122.602 -0.238 RESID 36 (A): HA 4.272 4.272 4.390 -0.118 RESID 36 (A): C 177.942 177.942 178.382 -0.440 RESID 36 (A): CA 52.881 52.881 53.546 -0.665 RESID 36 (A): CB 20.587 20.587 19.413 1.174 RESID 36 (A): H 8.216 8.216 7.469 0.747 RESID 37 (E): N 117.040 117.040 119.280 -2.240 RESID 37 (E): HA 4.353 4.353 4.250 0.103 RESID 37 (E): C 176.592 176.592 176.068 0.524 RESID 37 (E): CA 56.475 56.475 55.763 0.712 RESID 37 (E): CB 30.170 30.170 30.253 -0.083 RESID 37 (E): H 8.161 8.161 7.778 0.383 RESID 38 (Q): N 120.895 120.895 120.804 0.091 RESID 38 (Q): HA 4.254 4.254 4.232 0.022 RESID 38 (Q): C 175.615 175.615 175.865 -0.250 RESID 38 (Q): CA 55.689 55.689 55.860 -0.171 RESID 38 (Q): CB 29.560 29.560 27.424 2.136 RESID 38 (Q): H 8.262 8.262 8.366 -0.104 RESID 39 (K): N 122.996 122.996 124.256 -1.260 RESID 39 (K): HA 4.296 4.296 4.393 -0.097 RESID 39 (K): C 176.240 176.240 176.461 -0.221 RESID 39 (K): CA 55.795 55.795 55.658 0.137 RESID 39 (K): CB 32.981 32.981 33.145 -0.164 RESID 39 (K): H 8.416 8.416 8.347 0.069 RESID 40 (L): N 123.709 123.709 123.546 0.163 RESID 40 (L): HA 4.575 4.575 4.518 0.057 RESID 40 (L): CA 52.786 52.786 53.145 -0.359 RESID 40 (L): CB 41.468 41.468 41.297 0.171 RESID 40 (L): H 8.292 8.292 8.165 0.127 RESID 41 (P): HA 4.348 4.348 4.362 -0.014 RESID 41 (P): CA 61.562 61.562 63.788 -2.226 RESID 41 (P): CB 32.340 32.340 31.385 0.955 N HA C CA CB H RESID 8 (E): -0.139 0.234 -0.232 -1.544 1.182 -0.221 RESID 9 (D): 0.227 0.304 0.226 -0.715 0.496 0.106 RESID 10 (W): -2.849 0.131 -0.039 -1.043 0.159 0.683 RESID 11 (L): -2.384 -0.435 0.099 -0.025 1.071 0.369 RESID 12 (C): 2.940 -0.174 1.796 0.476 1.294 -0.045 RESID 13 (N): 6.254 -0.354 -0.435 0.185 0.056 0.331 RESID 14 (K): 0.098 -0.086 0.120 -0.328 0.075 0.929 RESID 15 (C): 4.227 0.074 ----- ----- 4.223 0.940 RESID 16 (G): -1.011 ----- ----- 0.948 ----- -0.231 RESID 17 (V): 6.499 -0.344 ----- 1.395 -0.195 0.892 RESID 18 (Q): 1.011 -0.289 -0.466 0.919 -1.317 -0.194 RESID 19 (N): 0.358 -0.296 -0.820 0.120 4.386 1.227 RESID 20 (F): -2.381 0.039 1.555 0.350 1.136 -0.281 RESID 21 (K): 3.194 0.247 0.697 1.173 2.050 0.234 RESID 22 (R): -4.747 -0.155 1.032 0.097 -2.359 -0.758 RESID 23 (R): -4.028 0.084 0.350 -0.306 1.076 -0.127 RESID 24 (E): -5.100 0.221 -0.142 -2.436 0.837 0.267 RESID 25 (K): -0.233 0.149 -1.912 -1.047 1.280 0.148 RESID 26 (C): 5.910 -0.368 2.621 -1.921 2.833 0.197 RESID 27 (F): 8.989 -0.150 -0.962 0.585 0.137 0.240 RESID 28 (K): 9.403 -0.096 0.850 1.252 1.521 1.200 RESID 29 (C): -1.728 0.461 1.840 -1.821 5.090 0.024 RESID 30 (G): 3.127 ----- ----- 1.347 ----- -0.725 RESID 31 (V): -1.737 0.068 ----- 1.860 -0.050 0.245 RESID 32 (P): ----- 0.023 -0.499 0.882 -0.446 ----- RESID 33 (K): 2.425 0.201 -1.570 -0.725 1.086 -0.341 RESID 34 (S): 0.216 -0.063 -0.246 -1.636 0.039 0.035 RESID 35 (E): -0.117 -0.174 0.434 0.430 0.114 0.431 RESID 36 (A): -0.238 -0.118 -0.440 -0.665 1.174 0.747 RESID 37 (E): -2.240 0.103 0.524 0.712 -0.083 0.383 RESID 38 (Q): 0.091 0.022 -0.250 -0.171 2.136 -0.104 RESID 39 (K): -1.260 -0.097 -0.221 0.137 -0.164 0.069 RESID 40 (L): 0.163 0.057 ----- -0.359 0.171 0.127 RESID 41 (P): ----- -0.014 ----- -2.226 0.955 ----- DATA CS_STAT_INFO N RMS: 3.640 ppm Count: 33 Average Difference: -0.748 +/- 3.617 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 32 Average Difference: 0.025 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 27 Average Difference: -0.145 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 33 Average Difference: 0.124 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 2.492 ppm Count: 33 Average Difference: -0.601 +/- 2.456 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 33 Average Difference: -0.219 +/- 0.484 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 126.735 -5.435 RESID 7 (N): CB 30.000 30.000 39.576 -9.576 RESID 7 (N): H 8.535 8.535 8.823 -0.288 RESID 8 (E): N 119.801 119.801 120.202 -0.401 RESID 8 (E): HA 4.440 4.440 4.520 -0.080 RESID 8 (E): C 175.693 175.693 176.015 -0.322 RESID 8 (E): CA 55.855 55.855 54.725 1.130 RESID 8 (E): CB 31.029 31.029 30.371 0.658 RESID 8 (E): H 8.372 8.372 8.423 -0.051 RESID 9 (D): N 120.567 120.567 119.309 1.258 RESID 9 (D): HA 4.727 4.727 4.415 0.312 RESID 9 (D): C 175.618 175.618 175.602 0.016 RESID 9 (D): CA 54.857 54.857 54.050 0.806 RESID 9 (D): CB 41.330 41.330 41.436 -0.106 RESID 9 (D): H 8.158 8.158 8.005 0.153 RESID 10 (W): N 116.757 116.757 115.801 0.956 RESID 10 (W): HA 5.014 5.014 4.832 0.182 RESID 10 (W): C 173.732 173.732 174.044 -0.312 RESID 10 (W): CA 54.037 54.037 55.728 -1.692 RESID 10 (W): CB 31.370 31.370 30.770 0.600 RESID 10 (W): H 8.476 8.476 7.816 0.660 RESID 11 (L): N 122.486 122.486 124.546 -2.060 RESID 11 (L): HA 4.519 4.519 5.098 -0.579 RESID 11 (L): C 176.547 176.547 176.433 0.114 RESID 11 (L): CA 53.317 53.317 53.143 0.174 RESID 11 (L): CB 43.660 43.660 42.788 0.872 RESID 11 (L): H 8.810 8.810 8.466 0.344 RESID 12 (C): N 126.739 126.739 124.362 2.377 RESID 12 (C): HA 4.587 4.587 4.571 0.016 RESID 12 (C): C 177.636 177.636 175.986 1.650 RESID 12 (C): CA 59.506 59.506 59.533 -0.027 RESID 12 (C): CB 31.330 31.330 29.728 1.602 RESID 12 (C): H 8.574 8.574 8.165 0.409 RESID 13 (N): N 127.516 127.516 122.869 4.647 RESID 13 (N): HA 4.534 4.534 4.682 -0.148 RESID 13 (N): C 175.471 175.471 175.751 -0.280 RESID 13 (N): CA 54.972 54.972 54.841 0.131 RESID 13 (N): CB 38.776 38.776 38.614 0.162 RESID 13 (N): H 9.229 9.229 8.912 0.317 RESID 14 (K): N 120.919 120.919 119.722 1.197 RESID 14 (K): HA 4.359 4.359 4.437 -0.078 RESID 14 (K): C 178.199 178.199 178.249 -0.050 RESID 14 (K): CA 57.428 57.428 58.028 -0.600 RESID 14 (K): CB 32.706 32.706 33.386 -0.680 RESID 14 (K): H 9.274 9.274 8.065 1.209 RESID 15 (C): N 119.236 119.236 113.678 5.558 RESID 15 (C): HA 4.722 4.722 4.489 0.233 RESID 15 (C): CB 32.353 32.353 27.614 4.739 RESID 15 (C): H 9.014 9.014 7.963 1.051 RESID 16 (G): N 110.235 110.235 111.813 -1.578 RESID 16 (G): CA 46.295 46.295 45.378 0.917 RESID 16 (G): H 7.817 7.817 8.176 -0.359 RESID 17 (V): N 121.337 121.337 114.261 7.076 RESID 17 (V): HA 4.250 4.250 4.440 -0.190 RESID 17 (V): CA 61.124 61.124 59.008 2.116 RESID 17 (V): CB 33.392 33.392 35.126 -1.734 RESID 17 (V): H 8.220 8.220 7.320 0.900 RESID 18 (Q): N 121.310 121.310 122.454 -1.144 RESID 18 (Q): HA 4.353 4.353 4.293 0.060 RESID 18 (Q): C 174.823 174.823 175.419 -0.596 RESID 18 (Q): CA 55.308 55.308 55.144 0.164 RESID 18 (Q): CB 29.505 29.505 29.323 0.182 RESID 18 (Q): H 8.218 8.218 8.640 -0.422 RESID 19 (N): N 122.482 122.482 122.676 -0.194 RESID 19 (N): HA 4.490 4.490 5.072 -0.582 RESID 19 (N): C 173.360 173.360 175.214 -1.854 RESID 19 (N): CA 52.058 52.058 51.659 0.399 RESID 19 (N): CB 43.372 43.372 39.417 3.955 RESID 19 (N): H 9.041 9.041 7.789 1.252 RESID 20 (F): N 117.484 117.484 121.148 -3.664 RESID 20 (F): HA 4.658 4.658 4.482 0.176 RESID 20 (F): C 176.810 176.810 175.664 1.146 RESID 20 (F): CA 56.786 56.786 56.614 0.172 RESID 20 (F): CB 40.003 40.003 37.138 2.865 RESID 20 (F): H 7.846 7.846 8.677 -0.831 RESID 21 (K): N 120.464 120.464 119.098 1.366 RESID 21 (K): HA 4.128 4.128 3.676 0.452 RESID 21 (K): C 176.254 176.254 177.602 -1.348 RESID 21 (K): CA 58.878 58.878 59.133 -0.255 RESID 21 (K): CB 32.334 32.334 29.988 2.346 RESID 21 (K): H 8.516 8.516 7.952 0.564 RESID 22 (R): N 112.820 112.820 119.216 -6.396 RESID 22 (R): HA 4.229 4.229 4.332 -0.103 RESID 22 (R): C 176.851 176.851 177.205 -0.354 RESID 22 (R): CA 56.426 56.426 55.379 1.048 RESID 22 (R): CB 29.732 29.732 29.626 0.106 RESID 22 (R): H 7.125 7.125 7.881 -0.756 RESID 23 (R): N 119.307 119.307 120.728 -1.421 RESID 23 (R): HA 4.382 4.382 4.458 -0.076 RESID 23 (R): C 177.143 177.143 176.814 0.329 RESID 23 (R): CA 57.037 57.037 55.542 1.495 RESID 23 (R): CB 30.944 30.944 29.751 1.193 RESID 23 (R): H 8.349 8.349 7.780 0.569 RESID 24 (E): N 120.195 120.195 125.158 -4.963 RESID 24 (E): HA 4.264 4.264 3.977 0.287 RESID 24 (E): C 176.371 176.371 175.867 0.504 RESID 24 (E): CA 56.975 56.975 60.168 -3.193 RESID 24 (E): CB 30.819 30.819 30.340 0.479 RESID 24 (E): H 8.967 8.967 8.828 0.139 RESID 25 (K): N 116.632 116.632 116.198 0.434 RESID 25 (K): HA 4.906 4.906 5.116 -0.210 RESID 25 (K): C 174.820 174.820 176.124 -1.304 RESID 25 (K): CA 54.064 54.064 54.370 -0.306 RESID 25 (K): CB 35.743 35.743 35.492 0.251 RESID 25 (K): H 7.862 7.862 7.662 0.200 RESID 26 (C): N 124.535 124.535 120.323 4.212 RESID 26 (C): HA 4.181 4.181 4.418 -0.237 RESID 26 (C): C 178.895 178.895 176.120 2.775 RESID 26 (C): CA 59.174 59.174 60.925 -1.751 RESID 26 (C): CB 30.942 30.942 28.077 2.865 RESID 26 (C): H 8.678 8.678 8.631 0.047 RESID 27 (F): N 129.286 129.286 122.476 6.810 RESID 27 (F): HA 4.350 4.350 4.370 -0.020 RESID 27 (F): C 174.408 174.408 175.511 -1.103 RESID 27 (F): CA 59.726 59.726 59.704 0.022 RESID 27 (F): CB 38.424 38.424 38.049 0.375 RESID 27 (F): H 9.344 9.344 8.843 0.501 RESID 28 (K): N 124.525 124.525 114.470 10.055 RESID 28 (K): HA 4.063 4.063 4.253 -0.190 RESID 28 (K): C 177.362 177.362 176.236 1.126 RESID 28 (K): CA 57.244 57.244 56.523 0.721 RESID 28 (K): CB 33.310 33.310 31.432 1.878 RESID 28 (K): H 8.765 8.765 7.566 1.199 RESID 29 (C): N 117.596 117.596 119.667 -2.071 RESID 29 (C): HA 4.797 4.797 4.667 0.130 RESID 29 (C): C 177.501 177.501 175.630 1.871 RESID 29 (C): CA 58.921 58.921 58.687 0.234 RESID 29 (C): CB 32.088 32.088 26.767 5.321 RESID 29 (C): H 8.357 8.357 8.184 0.173 RESID 30 (G): N 110.623 110.623 109.568 1.055 RESID 30 (G): CA 46.135 46.135 45.979 0.156 RESID 30 (G): H 7.519 7.519 7.706 -0.187 RESID 31 (V): N 122.592 122.592 119.785 2.807 RESID 31 (V): HA 4.348 4.348 4.458 -0.110 RESID 31 (V): CA 61.591 61.591 58.239 3.352 RESID 31 (V): CB 32.238 32.238 32.942 -0.704 RESID 31 (V): H 8.120 8.120 7.858 0.262 RESID 32 (P): HA 4.650 4.650 4.714 -0.064 RESID 32 (P): C 176.413 176.413 177.701 -1.288 RESID 32 (P): CA 62.772 62.772 62.206 0.566 RESID 32 (P): CB 32.650 32.650 32.580 0.071 RESID 33 (K): N 122.957 122.957 123.199 -0.242 RESID 33 (K): HA 3.109 3.109 2.548 0.561 RESID 33 (K): C 176.726 176.726 177.851 -1.125 RESID 33 (K): CA 58.359 58.359 59.427 -1.068 RESID 33 (K): CB 32.700 32.700 31.240 1.460 RESID 33 (K): H 7.956 7.956 8.233 -0.277 RESID 34 (S): N 112.323 112.323 112.333 -0.010 RESID 34 (S): HA 4.138 4.138 4.228 -0.090 RESID 34 (S): C 175.141 175.141 175.556 -0.415 RESID 34 (S): CA 59.160 59.160 60.820 -1.660 RESID 34 (S): CB 62.820 62.820 62.430 0.390 RESID 34 (S): H 8.139 8.139 8.393 -0.254 RESID 35 (E): N 120.171 120.171 118.542 1.629 RESID 35 (E): HA 4.251 4.251 4.379 -0.128 RESID 35 (E): C 176.796 176.796 176.886 -0.090 RESID 35 (E): CA 56.589 56.589 57.267 -0.678 RESID 35 (E): CB 30.584 30.584 30.337 0.247 RESID 35 (E): H 7.750 7.750 7.421 0.329 RESID 36 (A): N 122.364 122.364 122.672 -0.308 RESID 36 (A): HA 4.272 4.272 4.252 0.020 RESID 36 (A): C 177.942 177.942 177.986 -0.044 RESID 36 (A): CA 52.881 52.881 53.803 -0.922 RESID 36 (A): CB 20.587 20.587 19.650 0.937 RESID 36 (A): H 8.216 8.216 7.282 0.934 RESID 37 (E): N 117.040 117.040 119.539 -2.499 RESID 37 (E): HA 4.353 4.353 4.395 -0.042 RESID 37 (E): C 176.592 176.592 175.914 0.678 RESID 37 (E): CA 56.475 56.475 55.092 1.383 RESID 37 (E): CB 30.170 30.170 30.241 -0.071 RESID 37 (E): H 8.161 8.161 7.801 0.360 RESID 38 (Q): N 120.895 120.895 120.576 0.319 RESID 38 (Q): HA 4.254 4.254 4.407 -0.153 RESID 38 (Q): C 175.615 175.615 176.058 -0.443 RESID 38 (Q): CA 55.689 55.689 55.398 0.291 RESID 38 (Q): CB 29.560 29.560 29.801 -0.241 RESID 38 (Q): H 8.262 8.262 8.525 -0.263 RESID 39 (K): N 122.996 122.996 127.478 -4.482 RESID 39 (K): HA 4.296 4.296 4.228 0.068 RESID 39 (K): C 176.240 176.240 175.549 0.691 RESID 39 (K): CA 55.795 55.795 56.311 -0.516 RESID 39 (K): CB 32.981 32.981 30.878 2.103 RESID 39 (K): H 8.416 8.416 8.766 -0.350 RESID 40 (L): N 123.709 123.709 121.345 2.364 RESID 40 (L): HA 4.575 4.575 4.015 0.560 RESID 40 (L): CA 52.786 52.786 55.075 -2.289 RESID 40 (L): CB 41.468 41.468 41.509 -0.041 RESID 40 (L): H 8.292 8.292 7.963 0.329 RESID 41 (P): HA 4.348 4.348 4.372 -0.024 RESID 41 (P): CA 61.562 61.562 64.951 -3.389 RESID 41 (P): CB 32.340 32.340 31.890 0.450 N HA C CA CB H RESID 8 (E): -0.401 -0.080 -0.322 1.130 0.658 -0.051 RESID 9 (D): 1.258 0.312 0.016 0.806 -0.106 0.153 RESID 10 (W): 0.956 0.182 -0.312 -1.692 0.600 0.660 RESID 11 (L): -2.060 -0.579 0.114 0.174 0.872 0.344 RESID 12 (C): 2.377 0.016 1.650 -0.027 1.602 0.409 RESID 13 (N): 4.647 -0.148 -0.280 0.131 0.162 0.317 RESID 14 (K): 1.197 -0.078 -0.050 -0.600 -0.680 1.209 RESID 15 (C): 5.558 0.233 ----- ----- 4.739 1.051 RESID 16 (G): -1.578 ----- ----- 0.917 ----- -0.359 RESID 17 (V): 7.076 -0.190 ----- 2.116 -1.734 0.900 RESID 18 (Q): -1.144 0.060 -0.596 0.164 0.182 -0.422 RESID 19 (N): -0.194 -0.582 -1.854 0.399 3.955 1.252 RESID 20 (F): -3.664 0.176 1.146 0.172 2.865 -0.831 RESID 21 (K): 1.366 0.452 -1.348 -0.255 2.346 0.564 RESID 22 (R): -6.396 -0.103 -0.354 1.048 0.106 -0.756 RESID 23 (R): -1.421 -0.076 0.329 1.495 1.193 0.569 RESID 24 (E): -4.963 0.287 0.504 -3.193 0.479 0.139 RESID 25 (K): 0.434 -0.210 -1.304 -0.306 0.251 0.200 RESID 26 (C): 4.212 -0.237 2.775 -1.751 2.865 0.047 RESID 27 (F): 6.810 -0.020 -1.103 0.022 0.375 0.501 RESID 28 (K): 10.055 -0.190 1.126 0.721 1.878 1.199 RESID 29 (C): -2.071 0.130 1.871 0.234 5.321 0.173 RESID 30 (G): 1.055 ----- ----- 0.156 ----- -0.187 RESID 31 (V): 2.807 -0.110 ----- 3.352 -0.704 0.262 RESID 32 (P): ----- -0.064 -1.288 0.566 0.071 ----- RESID 33 (K): -0.242 0.561 -1.125 -1.068 1.460 -0.277 RESID 34 (S): -0.010 -0.090 -0.415 -1.660 0.390 -0.254 RESID 35 (E): 1.629 -0.128 -0.090 -0.678 0.247 0.329 RESID 36 (A): -0.308 0.020 -0.044 -0.922 0.937 0.934 RESID 37 (E): -2.499 -0.042 0.678 1.383 -0.071 0.360 RESID 38 (Q): 0.319 -0.153 -0.443 0.291 -0.241 -0.263 RESID 39 (K): -4.482 0.068 0.691 -0.516 2.103 -0.350 RESID 40 (L): 2.364 0.560 ----- -2.289 -0.041 0.329 RESID 41 (P): ----- -0.024 ----- -3.389 0.450 ----- DATA CS_STAT_INFO N RMS: 3.677 ppm Count: 33 Average Difference: -0.523 +/- 3.697 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 32 Average Difference: 0.002 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 27 Average Difference: 0.001 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.391 ppm Count: 33 Average Difference: 0.093 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 2.471 ppm Count: 33 Average Difference: -0.695 +/- 2.408 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 33 Average Difference: -0.238 +/- 0.549 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 119.372 1.928 RESID 7 (N): CB 30.000 30.000 39.163 -9.163 RESID 7 (N): H 8.535 8.535 7.950 0.585 RESID 8 (E): N 119.801 119.801 121.525 -1.724 RESID 8 (E): HA 4.440 4.440 4.361 0.079 RESID 8 (E): C 175.693 175.693 175.781 -0.088 RESID 8 (E): CA 55.855 55.855 55.906 -0.051 RESID 8 (E): CB 31.029 31.029 30.353 0.676 RESID 8 (E): H 8.372 8.372 8.779 -0.407 RESID 9 (D): N 120.567 120.567 117.831 2.736 RESID 9 (D): HA 4.727 4.727 4.582 0.145 RESID 9 (D): C 175.618 175.618 176.294 -0.676 RESID 9 (D): CA 54.857 54.857 53.702 1.155 RESID 9 (D): CB 41.330 41.330 41.257 0.073 RESID 9 (D): H 8.158 8.158 7.658 0.500 RESID 10 (W): N 116.757 116.757 115.986 0.771 RESID 10 (W): HA 5.014 5.014 4.882 0.132 RESID 10 (W): C 173.732 173.732 173.741 -0.009 RESID 10 (W): CA 54.037 54.037 55.569 -1.532 RESID 10 (W): CB 31.370 31.370 30.239 1.131 RESID 10 (W): H 8.476 8.476 8.102 0.374 RESID 11 (L): N 122.486 122.486 124.105 -1.619 RESID 11 (L): HA 4.519 4.519 5.274 -0.755 RESID 11 (L): C 176.547 176.547 176.283 0.264 RESID 11 (L): CA 53.317 53.317 52.648 0.669 RESID 11 (L): CB 43.660 43.660 44.339 -0.679 RESID 11 (L): H 8.810 8.810 8.603 0.207 RESID 12 (C): N 126.739 126.739 124.296 2.443 RESID 12 (C): HA 4.587 4.587 4.578 0.009 RESID 12 (C): C 177.636 177.636 175.442 2.194 RESID 12 (C): CA 59.506 59.506 59.601 -0.095 RESID 12 (C): CB 31.330 31.330 29.278 2.052 RESID 12 (C): H 8.574 8.574 8.208 0.366 RESID 13 (N): N 127.516 127.516 122.544 4.972 RESID 13 (N): HA 4.534 4.534 4.744 -0.210 RESID 13 (N): C 175.471 175.471 175.777 -0.306 RESID 13 (N): CA 54.972 54.972 54.993 -0.021 RESID 13 (N): CB 38.776 38.776 39.037 -0.261 RESID 13 (N): H 9.229 9.229 8.836 0.393 RESID 14 (K): N 120.919 120.919 120.304 0.615 RESID 14 (K): HA 4.359 4.359 4.340 0.019 RESID 14 (K): C 178.199 178.199 177.724 0.475 RESID 14 (K): CA 57.428 57.428 58.498 -1.070 RESID 14 (K): CB 32.706 32.706 32.685 0.021 RESID 14 (K): H 9.274 9.274 8.141 1.133 RESID 15 (C): N 119.236 119.236 114.051 5.185 RESID 15 (C): HA 4.722 4.722 4.730 -0.008 RESID 15 (C): CB 32.353 32.353 28.115 4.238 RESID 15 (C): H 9.014 9.014 7.945 1.069 RESID 16 (G): N 110.235 110.235 111.943 -1.708 RESID 16 (G): CA 46.295 46.295 45.339 0.956 RESID 16 (G): H 7.817 7.817 8.276 -0.459 RESID 17 (V): N 121.337 121.337 114.130 7.207 RESID 17 (V): HA 4.250 4.250 4.600 -0.350 RESID 17 (V): CA 61.124 61.124 59.332 1.792 RESID 17 (V): CB 33.392 33.392 34.085 -0.693 RESID 17 (V): H 8.220 8.220 7.570 0.650 RESID 18 (Q): N 121.310 121.310 122.272 -0.962 RESID 18 (Q): HA 4.353 4.353 4.377 -0.024 RESID 18 (Q): C 174.823 174.823 175.022 -0.199 RESID 18 (Q): CA 55.308 55.308 54.947 0.361 RESID 18 (Q): CB 29.505 29.505 30.217 -0.712 RESID 18 (Q): H 8.218 8.218 8.548 -0.330 RESID 19 (N): N 122.482 122.482 123.942 -1.460 RESID 19 (N): HA 4.490 4.490 4.766 -0.276 RESID 19 (N): C 173.360 173.360 173.801 -0.441 RESID 19 (N): CA 52.058 52.058 51.943 0.115 RESID 19 (N): CB 43.372 43.372 39.078 4.294 RESID 19 (N): H 9.041 9.041 7.848 1.193 RESID 20 (F): N 117.484 117.484 120.011 -2.527 RESID 20 (F): HA 4.658 4.658 4.647 0.011 RESID 20 (F): C 176.810 176.810 175.743 1.067 RESID 20 (F): CA 56.786 56.786 56.502 0.284 RESID 20 (F): CB 40.003 40.003 38.867 1.137 RESID 20 (F): H 7.846 7.846 8.513 -0.667 RESID 21 (K): N 120.464 120.464 120.332 0.132 RESID 21 (K): HA 4.128 4.128 3.639 0.489 RESID 21 (K): C 176.254 176.254 177.403 -1.149 RESID 21 (K): CA 58.878 58.878 59.141 -0.263 RESID 21 (K): CB 32.334 32.334 31.037 1.298 RESID 21 (K): H 8.516 8.516 8.083 0.433 RESID 22 (R): N 112.820 112.820 119.136 -6.316 RESID 22 (R): HA 4.229 4.229 4.088 0.141 RESID 22 (R): C 176.851 176.851 176.763 0.088 RESID 22 (R): CA 56.426 56.426 57.956 -1.530 RESID 22 (R): CB 29.732 29.732 30.079 -0.347 RESID 22 (R): H 7.125 7.125 7.822 -0.697 RESID 23 (R): N 119.307 119.307 120.756 -1.449 RESID 23 (R): HA 4.382 4.382 4.300 0.082 RESID 23 (R): C 177.143 177.143 177.294 -0.151 RESID 23 (R): CA 57.037 57.037 55.939 1.098 RESID 23 (R): CB 30.944 30.944 28.881 2.062 RESID 23 (R): H 8.349 8.349 8.279 0.070 RESID 24 (E): N 120.195 120.195 123.866 -3.671 RESID 24 (E): HA 4.264 4.264 4.260 0.004 RESID 24 (E): C 176.371 176.371 176.499 -0.128 RESID 24 (E): CA 56.975 56.975 58.855 -1.880 RESID 24 (E): CB 30.819 30.819 30.549 0.271 RESID 24 (E): H 8.967 8.967 8.901 0.066 RESID 25 (K): N 116.632 116.632 117.089 -0.457 RESID 25 (K): HA 4.906 4.906 5.128 -0.222 RESID 25 (K): C 174.820 174.820 176.251 -1.431 RESID 25 (K): CA 54.064 54.064 54.387 -0.323 RESID 25 (K): CB 35.743 35.743 35.735 0.008 RESID 25 (K): H 7.862 7.862 7.825 0.037 RESID 26 (C): N 124.535 124.535 120.228 4.307 RESID 26 (C): HA 4.181 4.181 4.546 -0.365 RESID 26 (C): C 178.895 178.895 176.344 2.551 RESID 26 (C): CA 59.174 59.174 60.852 -1.677 RESID 26 (C): CB 30.942 30.942 27.868 3.074 RESID 26 (C): H 8.678 8.678 8.617 0.061 RESID 27 (F): N 129.286 129.286 123.886 5.400 RESID 27 (F): HA 4.350 4.350 4.281 0.069 RESID 27 (F): C 174.408 174.408 175.699 -1.291 RESID 27 (F): CA 59.726 59.726 60.411 -0.685 RESID 27 (F): CB 38.424 38.424 38.316 0.108 RESID 27 (F): H 9.344 9.344 8.911 0.433 RESID 28 (K): N 124.525 124.525 115.598 8.927 RESID 28 (K): HA 4.063 4.063 4.298 -0.235 RESID 28 (K): C 177.362 177.362 176.789 0.573 RESID 28 (K): CA 57.244 57.244 56.374 0.870 RESID 28 (K): CB 33.310 33.310 31.608 1.702 RESID 28 (K): H 8.765 8.765 7.552 1.213 RESID 29 (C): N 117.596 117.596 119.765 -2.169 RESID 29 (C): HA 4.797 4.797 4.629 0.168 RESID 29 (C): C 177.501 177.501 176.043 1.458 RESID 29 (C): CA 58.921 58.921 59.197 -0.276 RESID 29 (C): CB 32.088 32.088 27.130 4.958 RESID 29 (C): H 8.357 8.357 8.392 -0.035 RESID 30 (G): N 110.623 110.623 109.067 1.556 RESID 30 (G): CA 46.135 46.135 45.045 1.090 RESID 30 (G): H 7.519 7.519 7.817 -0.298 RESID 31 (V): N 122.592 122.592 121.296 1.296 RESID 31 (V): HA 4.348 4.348 4.203 0.145 RESID 31 (V): CA 61.591 61.591 59.611 1.980 RESID 31 (V): CB 32.238 32.238 32.461 -0.223 RESID 31 (V): H 8.120 8.120 7.898 0.222 RESID 32 (P): HA 4.650 4.650 4.554 0.096 RESID 32 (P): C 176.413 176.413 177.279 -0.866 RESID 32 (P): CA 62.772 62.772 62.508 0.264 RESID 32 (P): CB 32.650 32.650 32.475 0.175 RESID 33 (K): N 122.957 122.957 123.406 -0.449 RESID 33 (K): HA 3.109 3.109 2.809 0.300 RESID 33 (K): C 176.726 176.726 178.064 -1.338 RESID 33 (K): CA 58.359 58.359 59.423 -1.064 RESID 33 (K): CB 32.700 32.700 31.526 1.174 RESID 33 (K): H 7.956 7.956 8.202 -0.246 RESID 34 (S): N 112.323 112.323 111.473 0.850 RESID 34 (S): HA 4.138 4.138 4.099 0.039 RESID 34 (S): C 175.141 175.141 175.820 -0.679 RESID 34 (S): CA 59.160 59.160 61.233 -2.074 RESID 34 (S): CB 62.820 62.820 63.059 -0.239 RESID 34 (S): H 8.139 8.139 8.349 -0.210 RESID 35 (E): N 120.171 120.171 119.596 0.575 RESID 35 (E): HA 4.251 4.251 4.354 -0.103 RESID 35 (E): C 176.796 176.796 175.768 1.028 RESID 35 (E): CA 56.589 56.589 56.025 0.564 RESID 35 (E): CB 30.584 30.584 30.620 -0.036 RESID 35 (E): H 7.750 7.750 7.556 0.195 RESID 36 (A): N 122.364 122.364 120.684 1.680 RESID 36 (A): HA 4.272 4.272 4.146 0.126 RESID 36 (A): C 177.942 177.942 176.470 1.472 RESID 36 (A): CA 52.881 52.881 52.260 0.621 RESID 36 (A): CB 20.587 20.587 19.627 0.960 RESID 36 (A): H 8.216 8.216 7.361 0.855 RESID 37 (E): N 117.040 117.040 115.246 1.794 RESID 37 (E): HA 4.353 4.353 4.062 0.291 RESID 37 (E): C 176.592 176.592 176.947 -0.355 RESID 37 (E): CA 56.475 56.475 57.152 -0.677 RESID 37 (E): CB 30.170 30.170 28.767 1.403 RESID 37 (E): H 8.161 8.161 8.241 -0.080 RESID 38 (Q): N 120.895 120.895 120.462 0.433 RESID 38 (Q): HA 4.254 4.254 4.304 -0.050 RESID 38 (Q): C 175.615 175.615 174.861 0.754 RESID 38 (Q): CA 55.689 55.689 55.960 -0.271 RESID 38 (Q): CB 29.560 29.560 28.040 1.520 RESID 38 (Q): H 8.262 8.262 8.576 -0.314 RESID 39 (K): N 122.996 122.996 122.787 0.209 RESID 39 (K): HA 4.296 4.296 4.554 -0.258 RESID 39 (K): C 176.240 176.240 174.891 1.349 RESID 39 (K): CA 55.795 55.795 55.630 0.165 RESID 39 (K): CB 32.981 32.981 34.476 -1.495 RESID 39 (K): H 8.416 8.416 7.778 0.638 RESID 40 (L): N 123.709 123.709 122.712 0.997 RESID 40 (L): HA 4.575 4.575 4.056 0.519 RESID 40 (L): CA 52.786 52.786 55.174 -2.388 RESID 40 (L): CB 41.468 41.468 41.346 0.121 RESID 40 (L): H 8.292 8.292 8.755 -0.463 RESID 41 (P): HA 4.348 4.348 4.349 -0.001 RESID 41 (P): CA 61.562 61.562 64.210 -2.648 RESID 41 (P): CB 32.340 32.340 32.106 0.234 N HA C CA CB H RESID 8 (E): -1.724 0.079 -0.088 -0.051 0.676 -0.407 RESID 9 (D): 2.736 0.145 -0.676 1.155 0.073 0.500 RESID 10 (W): 0.771 0.132 -0.009 -1.532 1.131 0.374 RESID 11 (L): -1.619 -0.755 0.264 0.669 -0.679 0.207 RESID 12 (C): 2.443 0.009 2.194 -0.095 2.052 0.366 RESID 13 (N): 4.972 -0.210 -0.306 -0.021 -0.261 0.393 RESID 14 (K): 0.615 0.019 0.475 -1.070 0.021 1.133 RESID 15 (C): 5.185 -0.008 ----- ----- 4.238 1.069 RESID 16 (G): -1.708 ----- ----- 0.956 ----- -0.459 RESID 17 (V): 7.207 -0.350 ----- 1.792 -0.693 0.650 RESID 18 (Q): -0.962 -0.024 -0.199 0.361 -0.712 -0.330 RESID 19 (N): -1.460 -0.276 -0.441 0.115 4.294 1.193 RESID 20 (F): -2.527 0.011 1.067 0.284 1.137 -0.667 RESID 21 (K): 0.132 0.489 -1.149 -0.263 1.298 0.433 RESID 22 (R): -6.316 0.141 0.088 -1.530 -0.347 -0.697 RESID 23 (R): -1.449 0.082 -0.151 1.098 2.062 0.070 RESID 24 (E): -3.671 0.004 -0.128 -1.880 0.271 0.066 RESID 25 (K): -0.457 -0.222 -1.431 -0.323 0.008 0.037 RESID 26 (C): 4.307 -0.365 2.551 -1.677 3.074 0.061 RESID 27 (F): 5.400 0.069 -1.291 -0.685 0.108 0.433 RESID 28 (K): 8.927 -0.235 0.573 0.870 1.702 1.213 RESID 29 (C): -2.169 0.168 1.458 -0.276 4.958 -0.035 RESID 30 (G): 1.556 ----- ----- 1.090 ----- -0.298 RESID 31 (V): 1.296 0.145 ----- 1.980 -0.223 0.222 RESID 32 (P): ----- 0.096 -0.866 0.264 0.175 ----- RESID 33 (K): -0.449 0.300 -1.338 -1.064 1.174 -0.246 RESID 34 (S): 0.850 0.039 -0.679 -2.074 -0.239 -0.210 RESID 35 (E): 0.575 -0.103 1.028 0.564 -0.036 0.195 RESID 36 (A): 1.680 0.126 1.472 0.621 0.960 0.855 RESID 37 (E): 1.794 0.291 -0.355 -0.677 1.403 -0.080 RESID 38 (Q): 0.433 -0.050 0.754 -0.271 1.520 -0.314 RESID 39 (K): 0.209 -0.258 1.349 0.165 -1.495 0.638 RESID 40 (L): 0.997 0.519 ----- -2.388 0.121 -0.463 RESID 41 (P): ----- -0.001 ----- -2.648 0.234 ----- DATA CS_STAT_INFO N RMS: 3.210 ppm Count: 33 Average Difference: -0.894 +/- 3.131 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 32 Average Difference: -0.000 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 27 Average Difference: -0.154 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 33 Average Difference: 0.198 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 2.343 ppm Count: 33 Average Difference: -0.571 +/- 2.308 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 33 Average Difference: -0.197 +/- 0.533 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 117.974 3.326 RESID 7 (N): CB 30.000 30.000 37.783 -7.783 RESID 7 (N): H 8.535 8.535 8.264 0.271 RESID 8 (E): N 119.801 119.801 119.874 -0.073 RESID 8 (E): HA 4.440 4.440 4.105 0.335 RESID 8 (E): C 175.693 175.693 176.318 -0.625 RESID 8 (E): CA 55.855 55.855 57.684 -1.829 RESID 8 (E): CB 31.029 31.029 30.043 0.986 RESID 8 (E): H 8.372 8.372 8.186 0.186 RESID 9 (D): N 120.567 120.567 116.399 4.168 RESID 9 (D): HA 4.727 4.727 4.475 0.252 RESID 9 (D): C 175.618 175.618 175.144 0.474 RESID 9 (D): CA 54.857 54.857 54.901 -0.044 RESID 9 (D): CB 41.330 41.330 41.237 0.093 RESID 9 (D): H 8.158 8.158 7.936 0.222 RESID 10 (W): N 116.757 116.757 121.904 -5.147 RESID 10 (W): HA 5.014 5.014 4.869 0.145 RESID 10 (W): C 173.732 173.732 174.503 -0.771 RESID 10 (W): CA 54.037 54.037 55.376 -1.339 RESID 10 (W): CB 31.370 31.370 30.089 1.281 RESID 10 (W): H 8.476 8.476 8.097 0.379 RESID 11 (L): N 122.486 122.486 127.241 -4.755 RESID 11 (L): HA 4.519 4.519 4.618 -0.099 RESID 11 (L): C 176.547 176.547 176.730 -0.183 RESID 11 (L): CA 53.317 53.317 53.998 -0.681 RESID 11 (L): CB 43.660 43.660 42.138 1.522 RESID 11 (L): H 8.810 8.810 8.445 0.365 RESID 12 (C): N 126.739 126.739 125.717 1.022 RESID 12 (C): HA 4.587 4.587 4.668 -0.081 RESID 12 (C): C 177.636 177.636 176.461 1.175 RESID 12 (C): CA 59.506 59.506 59.093 0.413 RESID 12 (C): CB 31.330 31.330 29.598 1.732 RESID 12 (C): H 8.574 8.574 8.306 0.268 RESID 13 (N): N 127.516 127.516 123.999 3.517 RESID 13 (N): HA 4.534 4.534 4.757 -0.223 RESID 13 (N): C 175.471 175.471 175.233 0.238 RESID 13 (N): CA 54.972 54.972 54.497 0.475 RESID 13 (N): CB 38.776 38.776 38.143 0.633 RESID 13 (N): H 9.229 9.229 9.051 0.178 RESID 14 (K): N 120.919 120.919 119.500 1.419 RESID 14 (K): HA 4.359 4.359 4.554 -0.195 RESID 14 (K): C 178.199 178.199 178.082 0.117 RESID 14 (K): CA 57.428 57.428 57.468 -0.040 RESID 14 (K): CB 32.706 32.706 33.824 -1.118 RESID 14 (K): H 9.274 9.274 7.933 1.341 RESID 15 (C): N 119.236 119.236 116.393 2.843 RESID 15 (C): HA 4.722 4.722 4.527 0.195 RESID 15 (C): CB 32.353 32.353 27.689 4.665 RESID 15 (C): H 9.014 9.014 7.896 1.118 RESID 16 (G): N 110.235 110.235 109.476 0.759 RESID 16 (G): CA 46.295 46.295 45.475 0.820 RESID 16 (G): H 7.817 7.817 8.528 -0.711 RESID 17 (V): N 121.337 121.337 114.214 7.123 RESID 17 (V): HA 4.250 4.250 4.410 -0.160 RESID 17 (V): CA 61.124 61.124 60.279 0.845 RESID 17 (V): CB 33.392 33.392 34.200 -0.808 RESID 17 (V): H 8.220 8.220 7.123 1.097 RESID 18 (Q): N 121.310 121.310 125.470 -4.160 RESID 18 (Q): HA 4.353 4.353 4.325 0.028 RESID 18 (Q): C 174.823 174.823 174.521 0.302 RESID 18 (Q): CA 55.308 55.308 55.043 0.265 RESID 18 (Q): CB 29.505 29.505 28.834 0.671 RESID 18 (Q): H 8.218 8.218 8.560 -0.342 RESID 19 (N): N 122.482 122.482 124.945 -2.463 RESID 19 (N): HA 4.490 4.490 4.777 -0.287 RESID 19 (N): C 173.360 173.360 173.627 -0.267 RESID 19 (N): CA 52.058 52.058 52.240 -0.182 RESID 19 (N): CB 43.372 43.372 39.138 4.234 RESID 19 (N): H 9.041 9.041 8.433 0.608 RESID 20 (F): N 117.484 117.484 119.819 -2.335 RESID 20 (F): HA 4.658 4.658 4.757 -0.099 RESID 20 (F): C 176.810 176.810 175.659 1.151 RESID 20 (F): CA 56.786 56.786 56.464 0.322 RESID 20 (F): CB 40.003 40.003 39.336 0.667 RESID 20 (F): H 7.846 7.846 8.285 -0.439 RESID 21 (K): N 120.464 120.464 121.169 -0.705 RESID 21 (K): HA 4.128 4.128 4.020 0.108 RESID 21 (K): C 176.254 176.254 178.061 -1.807 RESID 21 (K): CA 58.878 58.878 59.871 -0.993 RESID 21 (K): CB 32.334 32.334 31.102 1.232 RESID 21 (K): H 8.516 8.516 8.689 -0.173 RESID 22 (R): N 112.820 112.820 118.811 -5.991 RESID 22 (R): HA 4.229 4.229 4.126 0.103 RESID 22 (R): C 176.851 176.851 176.933 -0.082 RESID 22 (R): CA 56.426 56.426 56.960 -0.534 RESID 22 (R): CB 29.732 29.732 29.682 0.050 RESID 22 (R): H 7.125 7.125 7.872 -0.747 RESID 23 (R): N 119.307 119.307 119.916 -0.609 RESID 23 (R): HA 4.382 4.382 4.405 -0.023 RESID 23 (R): C 177.143 177.143 177.317 -0.174 RESID 23 (R): CA 57.037 57.037 56.361 0.676 RESID 23 (R): CB 30.944 30.944 29.434 1.510 RESID 23 (R): H 8.349 8.349 8.014 0.335 RESID 24 (E): N 120.195 120.195 124.248 -4.053 RESID 24 (E): HA 4.264 4.264 4.023 0.241 RESID 24 (E): C 176.371 176.371 175.990 0.381 RESID 24 (E): CA 56.975 56.975 59.500 -2.525 RESID 24 (E): CB 30.819 30.819 30.478 0.341 RESID 24 (E): H 8.967 8.967 8.595 0.372 RESID 25 (K): N 116.632 116.632 115.557 1.075 RESID 25 (K): HA 4.906 4.906 5.126 -0.220 RESID 25 (K): C 174.820 174.820 176.403 -1.583 RESID 25 (K): CA 54.064 54.064 54.306 -0.242 RESID 25 (K): CB 35.743 35.743 36.167 -0.424 RESID 25 (K): H 7.862 7.862 7.703 0.159 RESID 26 (C): N 124.535 124.535 119.072 5.463 RESID 26 (C): HA 4.181 4.181 4.823 -0.642 RESID 26 (C): C 178.895 178.895 177.357 1.538 RESID 26 (C): CA 59.174 59.174 61.040 -1.866 RESID 26 (C): CB 30.942 30.942 27.177 3.765 RESID 26 (C): H 8.678 8.678 8.488 0.190 RESID 27 (F): N 129.286 129.286 123.182 6.104 RESID 27 (F): HA 4.350 4.350 4.269 0.081 RESID 27 (F): C 174.408 174.408 175.421 -1.013 RESID 27 (F): CA 59.726 59.726 60.119 -0.393 RESID 27 (F): CB 38.424 38.424 38.725 -0.301 RESID 27 (F): H 9.344 9.344 8.604 0.740 RESID 28 (K): N 124.525 124.525 113.830 10.695 RESID 28 (K): HA 4.063 4.063 4.151 -0.088 RESID 28 (K): C 177.362 177.362 176.453 0.909 RESID 28 (K): CA 57.244 57.244 56.515 0.729 RESID 28 (K): CB 33.310 33.310 31.197 2.113 RESID 28 (K): H 8.765 8.765 7.405 1.360 RESID 29 (C): N 117.596 117.596 119.025 -1.429 RESID 29 (C): HA 4.797 4.797 4.460 0.337 RESID 29 (C): C 177.501 177.501 175.993 1.508 RESID 29 (C): CA 58.921 58.921 59.561 -0.640 RESID 29 (C): CB 32.088 32.088 26.153 5.935 RESID 29 (C): H 8.357 8.357 8.140 0.217 RESID 30 (G): N 110.623 110.623 108.595 2.028 RESID 30 (G): CA 46.135 46.135 45.675 0.460 RESID 30 (G): H 7.519 7.519 7.673 -0.154 RESID 31 (V): N 122.592 122.592 119.412 3.180 RESID 31 (V): HA 4.348 4.348 4.304 0.044 RESID 31 (V): CA 61.591 61.591 59.440 2.151 RESID 31 (V): CB 32.238 32.238 33.607 -1.369 RESID 31 (V): H 8.120 8.120 7.764 0.356 RESID 32 (P): HA 4.650 4.650 4.522 0.128 RESID 32 (P): C 176.413 176.413 177.530 -1.117 RESID 32 (P): CA 62.772 62.772 62.756 0.016 RESID 32 (P): CB 32.650 32.650 32.334 0.316 RESID 33 (K): N 122.957 122.957 123.534 -0.577 RESID 33 (K): HA 3.109 3.109 2.804 0.305 RESID 33 (K): C 176.726 176.726 177.874 -1.148 RESID 33 (K): CA 58.359 58.359 59.095 -0.736 RESID 33 (K): CB 32.700 32.700 31.369 1.331 RESID 33 (K): H 7.956 7.956 8.283 -0.327 RESID 34 (S): N 112.323 112.323 113.434 -1.111 RESID 34 (S): HA 4.138 4.138 4.119 0.019 RESID 34 (S): C 175.141 175.141 175.609 -0.468 RESID 34 (S): CA 59.160 59.160 61.246 -2.086 RESID 34 (S): CB 62.820 62.820 62.764 0.056 RESID 34 (S): H 8.139 8.139 8.322 -0.183 RESID 35 (E): N 120.171 120.171 121.592 -1.421 RESID 35 (E): HA 4.251 4.251 4.367 -0.116 RESID 35 (E): C 176.796 176.796 174.510 2.286 RESID 35 (E): CA 56.589 56.589 55.193 1.396 RESID 35 (E): CB 30.584 30.584 27.908 2.676 RESID 35 (E): H 7.750 7.750 7.698 0.052 RESID 36 (A): N 122.364 122.364 122.388 -0.024 RESID 36 (A): HA 4.272 4.272 4.645 -0.373 RESID 36 (A): C 177.942 177.942 176.709 1.233 RESID 36 (A): CA 52.881 52.881 52.733 0.148 RESID 36 (A): CB 20.587 20.587 20.581 0.006 RESID 36 (A): H 8.216 8.216 7.626 0.590 RESID 37 (E): N 117.040 117.040 121.009 -3.969 RESID 37 (E): HA 4.353 4.353 4.445 -0.092 RESID 37 (E): C 176.592 176.592 176.216 0.376 RESID 37 (E): CA 56.475 56.475 55.712 0.763 RESID 37 (E): CB 30.170 30.170 30.180 -0.010 RESID 37 (E): H 8.161 8.161 8.043 0.118 RESID 38 (Q): N 120.895 120.895 121.435 -0.540 RESID 38 (Q): HA 4.254 4.254 4.311 -0.057 RESID 38 (Q): C 175.615 175.615 176.541 -0.926 RESID 38 (Q): CA 55.689 55.689 55.745 -0.056 RESID 38 (Q): CB 29.560 29.560 29.252 0.308 RESID 38 (Q): H 8.262 8.262 8.331 -0.069 RESID 39 (K): N 122.996 122.996 119.864 3.132 RESID 39 (K): HA 4.296 4.296 4.036 0.260 RESID 39 (K): C 176.240 176.240 175.064 1.176 RESID 39 (K): CA 55.795 55.795 56.406 -0.611 RESID 39 (K): CB 32.981 32.981 31.985 0.996 RESID 39 (K): H 8.416 8.416 8.476 -0.060 RESID 40 (L): N 123.709 123.709 123.879 -0.170 RESID 40 (L): HA 4.575 4.575 4.489 0.086 RESID 40 (L): CA 52.786 52.786 52.754 0.032 RESID 40 (L): CB 41.468 41.468 41.875 -0.407 RESID 40 (L): H 8.292 8.292 7.985 0.307 RESID 41 (P): HA 4.348 4.348 4.412 -0.064 RESID 41 (P): CA 61.562 61.562 63.192 -1.630 RESID 41 (P): CB 32.340 32.340 30.087 2.253 N HA C CA CB H RESID 8 (E): -0.073 0.335 -0.625 -1.829 0.986 0.186 RESID 9 (D): 4.168 0.252 0.474 -0.044 0.093 0.222 RESID 10 (W): -5.147 0.145 -0.771 -1.339 1.281 0.379 RESID 11 (L): -4.755 -0.099 -0.183 -0.681 1.522 0.365 RESID 12 (C): 1.022 -0.081 1.175 0.413 1.732 0.268 RESID 13 (N): 3.517 -0.223 0.238 0.475 0.633 0.178 RESID 14 (K): 1.419 -0.195 0.117 -0.040 -1.118 1.341 RESID 15 (C): 2.843 0.195 ----- ----- 4.665 1.118 RESID 16 (G): 0.759 ----- ----- 0.820 ----- -0.711 RESID 17 (V): 7.123 -0.160 ----- 0.845 -0.808 1.097 RESID 18 (Q): -4.160 0.028 0.302 0.265 0.671 -0.342 RESID 19 (N): -2.463 -0.287 -0.267 -0.182 4.234 0.608 RESID 20 (F): -2.335 -0.099 1.151 0.322 0.667 -0.439 RESID 21 (K): -0.705 0.108 -1.807 -0.993 1.232 -0.173 RESID 22 (R): -5.991 0.103 -0.082 -0.534 0.050 -0.747 RESID 23 (R): -0.609 -0.023 -0.174 0.676 1.510 0.335 RESID 24 (E): -4.053 0.241 0.381 -2.525 0.341 0.372 RESID 25 (K): 1.075 -0.220 -1.583 -0.242 -0.424 0.159 RESID 26 (C): 5.463 -0.642 1.538 -1.866 3.765 0.190 RESID 27 (F): 6.104 0.081 -1.013 -0.393 -0.301 0.740 RESID 28 (K): 10.695 -0.088 0.909 0.729 2.113 1.360 RESID 29 (C): -1.429 0.337 1.508 -0.640 5.935 0.217 RESID 30 (G): 2.028 ----- ----- 0.460 ----- -0.154 RESID 31 (V): 3.180 0.044 ----- 2.151 -1.369 0.356 RESID 32 (P): ----- 0.128 -1.117 0.016 0.316 ----- RESID 33 (K): -0.577 0.305 -1.148 -0.736 1.331 -0.327 RESID 34 (S): -1.111 0.019 -0.468 -2.086 0.056 -0.183 RESID 35 (E): -1.421 -0.116 2.286 1.396 2.676 0.052 RESID 36 (A): -0.024 -0.373 1.233 0.148 0.006 0.590 RESID 37 (E): -3.969 -0.092 0.376 0.763 -0.010 0.118 RESID 38 (Q): -0.540 -0.057 -0.926 -0.056 0.308 -0.069 RESID 39 (K): 3.132 0.260 1.176 -0.611 0.996 -0.060 RESID 40 (L): -0.170 0.086 ----- 0.032 -0.407 0.307 RESID 41 (P): ----- -0.064 ----- -1.630 2.253 ----- DATA CS_STAT_INFO N RMS: 3.745 ppm Count: 33 Average Difference: -0.495 +/- 3.769 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 32 Average Difference: 0.005 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 27 Average Difference: -0.100 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 33 Average Difference: 0.210 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 2.378 ppm Count: 33 Average Difference: -0.823 +/- 2.266 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 33 Average Difference: -0.231 +/- 0.510 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 124.179 -2.879 RESID 7 (N): CB 30.000 30.000 38.604 -8.604 RESID 7 (N): H 8.535 8.535 8.512 0.023 RESID 8 (E): N 119.801 119.801 120.942 -1.141 RESID 8 (E): HA 4.440 4.440 4.121 0.319 RESID 8 (E): C 175.693 175.693 175.942 -0.249 RESID 8 (E): CA 55.855 55.855 57.886 -2.031 RESID 8 (E): CB 31.029 31.029 30.122 0.907 RESID 8 (E): H 8.372 8.372 8.643 -0.271 RESID 9 (D): N 120.567 120.567 117.196 3.371 RESID 9 (D): HA 4.727 4.727 4.365 0.362 RESID 9 (D): C 175.618 175.618 174.872 0.746 RESID 9 (D): CA 54.857 54.857 55.622 -0.765 RESID 9 (D): CB 41.330 41.330 40.253 1.077 RESID 9 (D): H 8.158 8.158 7.858 0.300 RESID 10 (W): N 116.757 116.757 116.277 0.480 RESID 10 (W): HA 5.014 5.014 4.947 0.067 RESID 10 (W): C 173.732 173.732 173.303 0.429 RESID 10 (W): CA 54.037 54.037 56.267 -2.230 RESID 10 (W): CB 31.370 31.370 31.056 0.314 RESID 10 (W): H 8.476 8.476 8.280 0.196 RESID 11 (L): N 122.486 122.486 122.461 0.025 RESID 11 (L): HA 4.519 4.519 5.080 -0.561 RESID 11 (L): C 176.547 176.547 176.088 0.459 RESID 11 (L): CA 53.317 53.317 53.086 0.231 RESID 11 (L): CB 43.660 43.660 44.444 -0.784 RESID 11 (L): H 8.810 8.810 8.710 0.100 RESID 12 (C): N 126.739 126.739 123.334 3.405 RESID 12 (C): HA 4.587 4.587 4.681 -0.094 RESID 12 (C): C 177.636 177.636 175.953 1.683 RESID 12 (C): CA 59.506 59.506 60.461 -0.955 RESID 12 (C): CB 31.330 31.330 28.759 2.571 RESID 12 (C): H 8.574 8.574 8.686 -0.112 RESID 13 (N): N 127.516 127.516 120.765 6.751 RESID 13 (N): HA 4.534 4.534 4.801 -0.267 RESID 13 (N): C 175.471 175.471 175.531 -0.060 RESID 13 (N): CA 54.972 54.972 55.052 -0.080 RESID 13 (N): CB 38.776 38.776 38.219 0.557 RESID 13 (N): H 9.229 9.229 8.891 0.338 RESID 14 (K): N 120.919 120.919 120.013 0.906 RESID 14 (K): HA 4.359 4.359 4.318 0.041 RESID 14 (K): C 178.199 178.199 178.053 0.146 RESID 14 (K): CA 57.428 57.428 57.989 -0.561 RESID 14 (K): CB 32.706 32.706 32.846 -0.140 RESID 14 (K): H 9.274 9.274 8.279 0.995 RESID 15 (C): N 119.236 119.236 115.229 4.007 RESID 15 (C): HA 4.722 4.722 4.518 0.204 RESID 15 (C): CB 32.353 32.353 27.380 4.973 RESID 15 (C): H 9.014 9.014 7.992 1.022 RESID 16 (G): N 110.235 110.235 110.788 -0.553 RESID 16 (G): CA 46.295 46.295 45.024 1.271 RESID 16 (G): H 7.817 7.817 8.447 -0.630 RESID 17 (V): N 121.337 121.337 114.276 7.061 RESID 17 (V): HA 4.250 4.250 4.557 -0.307 RESID 17 (V): CA 61.124 61.124 59.564 1.560 RESID 17 (V): CB 33.392 33.392 33.945 -0.553 RESID 17 (V): H 8.220 8.220 7.555 0.665 RESID 18 (Q): N 121.310 121.310 121.034 0.276 RESID 18 (Q): HA 4.353 4.353 4.352 0.001 RESID 18 (Q): C 174.823 174.823 174.752 0.071 RESID 18 (Q): CA 55.308 55.308 55.599 -0.291 RESID 18 (Q): CB 29.505 29.505 29.492 0.013 RESID 18 (Q): H 8.218 8.218 8.442 -0.224 RESID 19 (N): N 122.482 122.482 124.266 -1.784 RESID 19 (N): HA 4.490 4.490 4.802 -0.312 RESID 19 (N): C 173.360 173.360 173.776 -0.416 RESID 19 (N): CA 52.058 52.058 51.776 0.282 RESID 19 (N): CB 43.372 43.372 41.813 1.559 RESID 19 (N): H 9.041 9.041 8.172 0.869 RESID 20 (F): N 117.484 117.484 121.838 -4.354 RESID 20 (F): HA 4.658 4.658 4.523 0.135 RESID 20 (F): C 176.810 176.810 176.666 0.144 RESID 20 (F): CA 56.786 56.786 59.767 -2.981 RESID 20 (F): CB 40.003 40.003 40.334 -0.332 RESID 20 (F): H 7.846 7.846 8.714 -0.868 RESID 21 (K): N 120.464 120.464 123.678 -3.214 RESID 21 (K): HA 4.128 4.128 4.368 -0.240 RESID 21 (K): C 176.254 176.254 177.550 -1.296 RESID 21 (K): CA 58.878 58.878 59.075 -0.197 RESID 21 (K): CB 32.334 32.334 32.476 -0.142 RESID 21 (K): H 8.516 8.516 7.789 0.727 RESID 22 (R): N 112.820 112.820 115.158 -2.338 RESID 22 (R): HA 4.229 4.229 4.479 -0.250 RESID 22 (R): C 176.851 176.851 176.925 -0.074 RESID 22 (R): CA 56.426 56.426 55.148 1.278 RESID 22 (R): CB 29.732 29.732 29.937 -0.205 RESID 22 (R): H 7.125 7.125 8.507 -1.382 RESID 23 (R): N 119.307 119.307 122.449 -3.142 RESID 23 (R): HA 4.382 4.382 4.388 -0.006 RESID 23 (R): C 177.143 177.143 176.723 0.420 RESID 23 (R): CA 57.037 57.037 55.794 1.243 RESID 23 (R): CB 30.944 30.944 28.690 2.254 RESID 23 (R): H 8.349 8.349 8.004 0.345 RESID 24 (E): N 120.195 120.195 124.134 -3.939 RESID 24 (E): HA 4.264 4.264 4.018 0.246 RESID 24 (E): C 176.371 176.371 176.014 0.357 RESID 24 (E): CA 56.975 56.975 59.869 -2.894 RESID 24 (E): CB 30.819 30.819 30.300 0.519 RESID 24 (E): H 8.967 8.967 8.318 0.649 RESID 25 (K): N 116.632 116.632 115.285 1.347 RESID 25 (K): HA 4.906 4.906 4.876 0.030 RESID 25 (K): C 174.820 174.820 175.744 -0.924 RESID 25 (K): CA 54.064 54.064 54.095 -0.031 RESID 25 (K): CB 35.743 35.743 35.879 -0.136 RESID 25 (K): H 7.862 7.862 7.632 0.230 RESID 26 (C): N 124.535 124.535 121.715 2.820 RESID 26 (C): HA 4.181 4.181 4.679 -0.498 RESID 26 (C): C 178.895 178.895 177.289 1.606 RESID 26 (C): CA 59.174 59.174 59.676 -0.502 RESID 26 (C): CB 30.942 30.942 27.713 3.229 RESID 26 (C): H 8.678 8.678 8.517 0.161 RESID 27 (F): N 129.286 129.286 126.682 2.604 RESID 27 (F): HA 4.350 4.350 4.399 -0.049 RESID 27 (F): C 174.408 174.408 175.554 -1.146 RESID 27 (F): CA 59.726 59.726 59.960 -0.234 RESID 27 (F): CB 38.424 38.424 38.531 -0.107 RESID 27 (F): H 9.344 9.344 9.077 0.267 RESID 28 (K): N 124.525 124.525 114.801 9.724 RESID 28 (K): HA 4.063 4.063 4.220 -0.157 RESID 28 (K): C 177.362 177.362 177.046 0.316 RESID 28 (K): CA 57.244 57.244 56.361 0.883 RESID 28 (K): CB 33.310 33.310 32.074 1.236 RESID 28 (K): H 8.765 8.765 7.127 1.638 RESID 29 (C): N 117.596 117.596 119.523 -1.927 RESID 29 (C): HA 4.797 4.797 4.549 0.248 RESID 29 (C): C 177.501 177.501 175.509 1.992 RESID 29 (C): CA 58.921 58.921 59.320 -0.399 RESID 29 (C): CB 32.088 32.088 27.295 4.793 RESID 29 (C): H 8.357 8.357 7.686 0.671 RESID 30 (G): N 110.623 110.623 108.265 2.358 RESID 30 (G): CA 46.135 46.135 46.078 0.057 RESID 30 (G): H 7.519 7.519 7.675 -0.156 RESID 31 (V): N 122.592 122.592 121.188 1.404 RESID 31 (V): HA 4.348 4.348 4.210 0.138 RESID 31 (V): CA 61.591 61.591 59.573 2.018 RESID 31 (V): CB 32.238 32.238 32.799 -0.561 RESID 31 (V): H 8.120 8.120 7.785 0.335 RESID 32 (P): HA 4.650 4.650 4.582 0.068 RESID 32 (P): C 176.413 176.413 177.589 -1.176 RESID 32 (P): CA 62.772 62.772 62.337 0.435 RESID 32 (P): CB 32.650 32.650 32.487 0.163 RESID 33 (K): N 122.957 122.957 122.620 0.337 RESID 33 (K): HA 3.109 3.109 3.241 -0.132 RESID 33 (K): C 176.726 176.726 176.871 -0.145 RESID 33 (K): CA 58.359 58.359 58.032 0.327 RESID 33 (K): CB 32.700 32.700 31.674 1.026 RESID 33 (K): H 7.956 7.956 8.361 -0.405 RESID 34 (S): N 112.323 112.323 112.344 -0.021 RESID 34 (S): HA 4.138 4.138 4.230 -0.092 RESID 34 (S): C 175.141 175.141 175.433 -0.292 RESID 34 (S): CA 59.160 59.160 60.920 -1.760 RESID 34 (S): CB 62.820 62.820 63.023 -0.203 RESID 34 (S): H 8.139 8.139 8.225 -0.086 RESID 35 (E): N 120.171 120.171 118.373 1.798 RESID 35 (E): HA 4.251 4.251 4.352 -0.101 RESID 35 (E): C 176.796 176.796 176.099 0.697 RESID 35 (E): CA 56.589 56.589 56.240 0.349 RESID 35 (E): CB 30.584 30.584 30.433 0.151 RESID 35 (E): H 7.750 7.750 7.430 0.320 RESID 36 (A): N 122.364 122.364 122.068 0.296 RESID 36 (A): HA 4.272 4.272 4.328 -0.056 RESID 36 (A): C 177.942 177.942 175.947 1.995 RESID 36 (A): CA 52.881 52.881 50.969 1.912 RESID 36 (A): CB 20.587 20.587 20.524 0.063 RESID 36 (A): H 8.216 8.216 7.027 1.189 RESID 37 (E): N 117.040 117.040 117.041 -0.001 RESID 37 (E): HA 4.353 4.353 3.976 0.377 RESID 37 (E): C 176.592 176.592 175.807 0.785 RESID 37 (E): CA 56.475 56.475 56.639 -0.164 RESID 37 (E): CB 30.170 30.170 29.961 0.209 RESID 37 (E): H 8.161 8.161 8.669 -0.508 RESID 38 (Q): N 120.895 120.895 124.263 -3.368 RESID 38 (Q): HA 4.254 4.254 4.194 0.060 RESID 38 (Q): C 175.615 175.615 175.333 0.282 RESID 38 (Q): CA 55.689 55.689 56.464 -0.775 RESID 38 (Q): CB 29.560 29.560 28.449 1.111 RESID 38 (Q): H 8.262 8.262 8.359 -0.097 RESID 39 (K): N 122.996 122.996 124.288 -1.292 RESID 39 (K): HA 4.296 4.296 3.946 0.350 RESID 39 (K): C 176.240 176.240 174.538 1.702 RESID 39 (K): CA 55.795 55.795 56.830 -1.035 RESID 39 (K): CB 32.981 32.981 32.262 0.719 RESID 39 (K): H 8.416 8.416 8.269 0.147 RESID 40 (L): N 123.709 123.709 124.958 -1.249 RESID 40 (L): HA 4.575 4.575 4.427 0.148 RESID 40 (L): CA 52.786 52.786 53.311 -0.525 RESID 40 (L): CB 41.468 41.468 41.954 -0.486 RESID 40 (L): H 8.292 8.292 8.213 0.079 RESID 41 (P): HA 4.348 4.348 4.419 -0.071 RESID 41 (P): CA 61.562 61.562 62.810 -1.248 RESID 41 (P): CB 32.340 32.340 32.153 0.188 N HA C CA CB H RESID 8 (E): -1.141 0.319 -0.249 -2.031 0.907 -0.271 RESID 9 (D): 3.371 0.362 0.746 -0.765 1.077 0.300 RESID 10 (W): 0.480 0.067 0.429 -2.230 0.314 0.196 RESID 11 (L): 0.025 -0.561 0.459 0.231 -0.784 0.100 RESID 12 (C): 3.405 -0.094 1.683 -0.955 2.571 -0.112 RESID 13 (N): 6.751 -0.267 -0.060 -0.080 0.557 0.338 RESID 14 (K): 0.906 0.041 0.146 -0.561 -0.140 0.995 RESID 15 (C): 4.007 0.204 ----- ----- 4.973 1.022 RESID 16 (G): -0.553 ----- ----- 1.271 ----- -0.630 RESID 17 (V): 7.061 -0.307 ----- 1.560 -0.553 0.665 RESID 18 (Q): 0.276 0.001 0.071 -0.291 0.013 -0.224 RESID 19 (N): -1.784 -0.312 -0.416 0.282 1.559 0.869 RESID 20 (F): -4.354 0.135 0.144 -2.981 -0.332 -0.868 RESID 21 (K): -3.214 -0.240 -1.296 -0.197 -0.142 0.727 RESID 22 (R): -2.338 -0.250 -0.074 1.278 -0.205 -1.382 RESID 23 (R): -3.142 -0.006 0.420 1.243 2.254 0.345 RESID 24 (E): -3.939 0.246 0.357 -2.894 0.519 0.649 RESID 25 (K): 1.347 0.030 -0.924 -0.031 -0.136 0.230 RESID 26 (C): 2.820 -0.498 1.606 -0.502 3.229 0.161 RESID 27 (F): 2.604 -0.049 -1.146 -0.234 -0.107 0.267 RESID 28 (K): 9.724 -0.157 0.316 0.883 1.236 1.638 RESID 29 (C): -1.927 0.248 1.992 -0.399 4.793 0.671 RESID 30 (G): 2.358 ----- ----- 0.057 ----- -0.156 RESID 31 (V): 1.404 0.138 ----- 2.018 -0.561 0.335 RESID 32 (P): ----- 0.068 -1.176 0.435 0.163 ----- RESID 33 (K): 0.337 -0.132 -0.145 0.327 1.026 -0.405 RESID 34 (S): -0.021 -0.092 -0.292 -1.760 -0.203 -0.086 RESID 35 (E): 1.798 -0.101 0.697 0.349 0.151 0.320 RESID 36 (A): 0.296 -0.056 1.995 1.912 0.063 1.189 RESID 37 (E): -0.001 0.377 0.785 -0.164 0.209 -0.508 RESID 38 (Q): -3.368 0.060 0.282 -0.775 1.111 -0.097 RESID 39 (K): -1.292 0.350 1.702 -1.035 0.719 0.147 RESID 40 (L): -1.249 0.148 ----- -0.525 -0.486 0.079 RESID 41 (P): ----- -0.071 ----- -1.248 0.188 ----- DATA CS_STAT_INFO N RMS: 3.253 ppm Count: 33 Average Difference: -0.538 +/- 3.258 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 32 Average Difference: 0.012 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 27 Average Difference: -0.298 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 1.252 ppm Count: 33 Average Difference: 0.237 +/- 1.248 ppm DATA CS_STAT_INFO CB RMS: 2.168 ppm Count: 33 Average Difference: -0.466 +/- 2.150 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 33 Average Difference: -0.198 +/- 0.609 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 118.273 3.027 RESID 7 (N): CB 30.000 30.000 39.753 -9.753 RESID 7 (N): H 8.535 8.535 7.934 0.601 RESID 8 (E): N 119.801 119.801 120.755 -0.954 RESID 8 (E): HA 4.440 4.440 4.376 0.064 RESID 8 (E): C 175.693 175.693 175.787 -0.094 RESID 8 (E): CA 55.855 55.855 55.702 0.153 RESID 8 (E): CB 31.029 31.029 29.967 1.062 RESID 8 (E): H 8.372 8.372 8.645 -0.273 RESID 9 (D): N 120.567 120.567 119.264 1.303 RESID 9 (D): HA 4.727 4.727 4.564 0.163 RESID 9 (D): C 175.618 175.618 175.865 -0.247 RESID 9 (D): CA 54.857 54.857 54.894 -0.037 RESID 9 (D): CB 41.330 41.330 41.075 0.255 RESID 9 (D): H 8.158 8.158 7.875 0.283 RESID 10 (W): N 116.757 116.757 116.555 0.202 RESID 10 (W): HA 5.014 5.014 4.919 0.095 RESID 10 (W): C 173.732 173.732 174.103 -0.371 RESID 10 (W): CA 54.037 54.037 55.563 -1.526 RESID 10 (W): CB 31.370 31.370 31.544 -0.173 RESID 10 (W): H 8.476 8.476 7.877 0.599 RESID 11 (L): N 122.486 122.486 122.496 -0.010 RESID 11 (L): HA 4.519 4.519 5.118 -0.599 RESID 11 (L): C 176.547 176.547 176.212 0.335 RESID 11 (L): CA 53.317 53.317 52.856 0.461 RESID 11 (L): CB 43.660 43.660 44.333 -0.673 RESID 11 (L): H 8.810 8.810 8.580 0.230 RESID 12 (C): N 126.739 126.739 123.675 3.064 RESID 12 (C): HA 4.587 4.587 4.759 -0.172 RESID 12 (C): C 177.636 177.636 175.549 2.087 RESID 12 (C): CA 59.506 59.506 58.865 0.641 RESID 12 (C): CB 31.330 31.330 29.715 1.615 RESID 12 (C): H 8.574 8.574 8.460 0.114 RESID 13 (N): N 127.516 127.516 119.004 8.512 RESID 13 (N): HA 4.534 4.534 4.806 -0.272 RESID 13 (N): C 175.471 175.471 176.096 -0.625 RESID 13 (N): CA 54.972 54.972 54.647 0.325 RESID 13 (N): CB 38.776 38.776 39.455 -0.679 RESID 13 (N): H 9.229 9.229 8.872 0.357 RESID 14 (K): N 120.919 120.919 120.334 0.585 RESID 14 (K): HA 4.359 4.359 4.306 0.053 RESID 14 (K): C 178.199 178.199 177.973 0.226 RESID 14 (K): CA 57.428 57.428 58.732 -1.304 RESID 14 (K): CB 32.706 32.706 32.812 -0.105 RESID 14 (K): H 9.274 9.274 8.387 0.887 RESID 15 (C): N 119.236 119.236 115.751 3.485 RESID 15 (C): HA 4.722 4.722 4.586 0.136 RESID 15 (C): CB 32.353 32.353 28.395 3.958 RESID 15 (C): H 9.014 9.014 7.872 1.142 RESID 16 (G): N 110.235 110.235 110.415 -0.180 RESID 16 (G): CA 46.295 46.295 45.049 1.246 RESID 16 (G): H 7.817 7.817 8.521 -0.704 RESID 17 (V): N 121.337 121.337 114.463 6.874 RESID 17 (V): HA 4.250 4.250 4.415 -0.165 RESID 17 (V): CA 61.124 61.124 60.374 0.750 RESID 17 (V): CB 33.392 33.392 33.669 -0.277 RESID 17 (V): H 8.220 8.220 7.174 1.046 RESID 18 (Q): N 121.310 121.310 124.800 -3.490 RESID 18 (Q): HA 4.353 4.353 4.436 -0.083 RESID 18 (Q): C 174.823 174.823 175.272 -0.449 RESID 18 (Q): CA 55.308 55.308 55.374 -0.066 RESID 18 (Q): CB 29.505 29.505 28.762 0.744 RESID 18 (Q): H 8.218 8.218 8.607 -0.389 RESID 19 (N): N 122.482 122.482 124.103 -1.621 RESID 19 (N): HA 4.490 4.490 4.641 -0.151 RESID 19 (N): C 173.360 173.360 174.112 -0.752 RESID 19 (N): CA 52.058 52.058 53.306 -1.248 RESID 19 (N): CB 43.372 43.372 39.157 4.215 RESID 19 (N): H 9.041 9.041 7.546 1.495 RESID 20 (F): N 117.484 117.484 119.452 -1.968 RESID 20 (F): HA 4.658 4.658 4.643 0.015 RESID 20 (F): C 176.810 176.810 175.843 0.967 RESID 20 (F): CA 56.786 56.786 56.176 0.610 RESID 20 (F): CB 40.003 40.003 39.195 0.808 RESID 20 (F): H 7.846 7.846 8.493 -0.647 RESID 21 (K): N 120.464 120.464 121.068 -0.604 RESID 21 (K): HA 4.128 4.128 3.792 0.336 RESID 21 (K): C 176.254 176.254 178.022 -1.768 RESID 21 (K): CA 58.878 58.878 59.660 -0.782 RESID 21 (K): CB 32.334 32.334 31.345 0.989 RESID 21 (K): H 8.516 8.516 8.256 0.260 RESID 22 (R): N 112.820 112.820 118.024 -5.204 RESID 22 (R): HA 4.229 4.229 4.104 0.125 RESID 22 (R): C 176.851 176.851 177.035 -0.184 RESID 22 (R): CA 56.426 56.426 57.971 -1.545 RESID 22 (R): CB 29.732 29.732 30.016 -0.284 RESID 22 (R): H 7.125 7.125 7.986 -0.861 RESID 23 (R): N 119.307 119.307 121.916 -2.609 RESID 23 (R): HA 4.382 4.382 4.399 -0.017 RESID 23 (R): C 177.143 177.143 177.160 -0.017 RESID 23 (R): CA 57.037 57.037 56.288 0.749 RESID 23 (R): CB 30.944 30.944 29.701 1.243 RESID 23 (R): H 8.349 8.349 8.343 0.006 RESID 24 (E): N 120.195 120.195 123.822 -3.627 RESID 24 (E): HA 4.264 4.264 4.135 0.129 RESID 24 (E): C 176.371 176.371 176.468 -0.097 RESID 24 (E): CA 56.975 56.975 59.494 -2.519 RESID 24 (E): CB 30.819 30.819 30.382 0.437 RESID 24 (E): H 8.967 8.967 8.520 0.447 RESID 25 (K): N 116.632 116.632 116.542 0.090 RESID 25 (K): HA 4.906 4.906 4.905 0.001 RESID 25 (K): C 174.820 174.820 176.674 -1.854 RESID 25 (K): CA 54.064 54.064 55.055 -0.991 RESID 25 (K): CB 35.743 35.743 34.486 1.257 RESID 25 (K): H 7.862 7.862 7.804 0.058 RESID 26 (C): N 124.535 124.535 119.324 5.211 RESID 26 (C): HA 4.181 4.181 4.783 -0.602 RESID 26 (C): C 178.895 178.895 177.312 1.583 RESID 26 (C): CA 59.174 59.174 61.215 -2.042 RESID 26 (C): CB 30.942 30.942 27.065 3.877 RESID 26 (C): H 8.678 8.678 8.571 0.107 RESID 27 (F): N 129.286 129.286 124.500 4.786 RESID 27 (F): HA 4.350 4.350 4.306 0.044 RESID 27 (F): C 174.408 174.408 175.782 -1.374 RESID 27 (F): CA 59.726 59.726 60.399 -0.673 RESID 27 (F): CB 38.424 38.424 38.471 -0.047 RESID 27 (F): H 9.344 9.344 9.245 0.099 RESID 28 (K): N 124.525 124.525 114.606 9.919 RESID 28 (K): HA 4.063 4.063 4.169 -0.106 RESID 28 (K): C 177.362 177.362 176.786 0.576 RESID 28 (K): CA 57.244 57.244 56.021 1.223 RESID 28 (K): CB 33.310 33.310 31.404 1.906 RESID 28 (K): H 8.765 8.765 7.529 1.236 RESID 29 (C): N 117.596 117.596 119.083 -1.487 RESID 29 (C): HA 4.797 4.797 4.564 0.233 RESID 29 (C): C 177.501 177.501 175.655 1.846 RESID 29 (C): CA 58.921 58.921 58.947 -0.026 RESID 29 (C): CB 32.088 32.088 26.695 5.393 RESID 29 (C): H 8.357 8.357 8.279 0.078 RESID 30 (G): N 110.623 110.623 108.824 1.799 RESID 30 (G): CA 46.135 46.135 45.847 0.287 RESID 30 (G): H 7.519 7.519 7.762 -0.243 RESID 31 (V): N 122.592 122.592 120.420 2.172 RESID 31 (V): HA 4.348 4.348 4.362 -0.014 RESID 31 (V): CA 61.591 61.591 58.651 2.940 RESID 31 (V): CB 32.238 32.238 33.513 -1.275 RESID 31 (V): H 8.120 8.120 7.830 0.290 RESID 32 (P): HA 4.650 4.650 4.488 0.162 RESID 32 (P): C 176.413 176.413 177.051 -0.638 RESID 32 (P): CA 62.772 62.772 62.489 0.283 RESID 32 (P): CB 32.650 32.650 32.417 0.233 RESID 33 (K): N 122.957 122.957 123.126 -0.169 RESID 33 (K): HA 3.109 3.109 3.024 0.085 RESID 33 (K): C 176.726 176.726 178.709 -1.983 RESID 33 (K): CA 58.359 58.359 58.953 -0.594 RESID 33 (K): CB 32.700 32.700 31.544 1.156 RESID 33 (K): H 7.956 7.956 8.463 -0.507 RESID 34 (S): N 112.323 112.323 114.365 -2.042 RESID 34 (S): HA 4.138 4.138 4.169 -0.031 RESID 34 (S): C 175.141 175.141 175.450 -0.309 RESID 34 (S): CA 59.160 59.160 61.128 -1.968 RESID 34 (S): CB 62.820 62.820 63.110 -0.290 RESID 34 (S): H 8.139 8.139 7.944 0.195 RESID 35 (E): N 120.171 120.171 117.899 2.272 RESID 35 (E): HA 4.251 4.251 4.405 -0.154 RESID 35 (E): C 176.796 176.796 175.266 1.530 RESID 35 (E): CA 56.589 56.589 55.385 1.204 RESID 35 (E): CB 30.584 30.584 30.495 0.089 RESID 35 (E): H 7.750 7.750 7.476 0.274 RESID 36 (A): N 122.364 122.364 121.803 0.561 RESID 36 (A): HA 4.272 4.272 4.400 -0.128 RESID 36 (A): C 177.942 177.942 176.331 1.611 RESID 36 (A): CA 52.881 52.881 50.926 1.955 RESID 36 (A): CB 20.587 20.587 20.807 -0.220 RESID 36 (A): H 8.216 8.216 7.208 1.008 RESID 37 (E): N 117.040 117.040 116.750 0.290 RESID 37 (E): HA 4.353 4.353 4.140 0.213 RESID 37 (E): C 176.592 176.592 175.725 0.867 RESID 37 (E): CA 56.475 56.475 56.671 -0.196 RESID 37 (E): CB 30.170 30.170 30.182 -0.012 RESID 37 (E): H 8.161 8.161 8.223 -0.062 RESID 38 (Q): N 120.895 120.895 120.307 0.588 RESID 38 (Q): HA 4.254 4.254 4.256 -0.002 RESID 38 (Q): C 175.615 175.615 175.290 0.325 RESID 38 (Q): CA 55.689 55.689 56.016 -0.327 RESID 38 (Q): CB 29.560 29.560 29.044 0.516 RESID 38 (Q): H 8.262 8.262 8.391 -0.129 RESID 39 (K): N 122.996 122.996 127.541 -4.545 RESID 39 (K): HA 4.296 4.296 4.131 0.165 RESID 39 (K): C 176.240 176.240 176.394 -0.154 RESID 39 (K): CA 55.795 55.795 56.521 -0.726 RESID 39 (K): CB 32.981 32.981 32.820 0.161 RESID 39 (K): H 8.416 8.416 8.334 0.082 RESID 40 (L): N 123.709 123.709 127.669 -3.960 RESID 40 (L): HA 4.575 4.575 4.361 0.214 RESID 40 (L): CA 52.786 52.786 53.724 -0.938 RESID 40 (L): CB 41.468 41.468 41.393 0.075 RESID 40 (L): H 8.292 8.292 8.361 -0.069 RESID 41 (P): HA 4.348 4.348 4.342 0.006 RESID 41 (P): CA 61.562 61.562 63.989 -2.427 RESID 41 (P): CB 32.340 32.340 31.850 0.490 N HA C CA CB H RESID 8 (E): -0.954 0.064 -0.094 0.153 1.062 -0.273 RESID 9 (D): 1.303 0.163 -0.247 -0.037 0.255 0.283 RESID 10 (W): 0.202 0.095 -0.371 -1.526 -0.173 0.599 RESID 11 (L): -0.010 -0.599 0.335 0.461 -0.673 0.230 RESID 12 (C): 3.064 -0.172 2.087 0.641 1.615 0.114 RESID 13 (N): 8.512 -0.272 -0.625 0.325 -0.679 0.357 RESID 14 (K): 0.585 0.053 0.226 -1.304 -0.105 0.887 RESID 15 (C): 3.485 0.136 ----- ----- 3.958 1.142 RESID 16 (G): -0.180 ----- ----- 1.246 ----- -0.704 RESID 17 (V): 6.874 -0.165 ----- 0.750 -0.277 1.046 RESID 18 (Q): -3.490 -0.083 -0.449 -0.066 0.744 -0.389 RESID 19 (N): -1.621 -0.151 -0.752 -1.248 4.215 1.495 RESID 20 (F): -1.968 0.015 0.967 0.610 0.808 -0.647 RESID 21 (K): -0.604 0.336 -1.768 -0.782 0.989 0.260 RESID 22 (R): -5.204 0.125 -0.184 -1.545 -0.284 -0.861 RESID 23 (R): -2.609 -0.017 -0.017 0.749 1.243 0.006 RESID 24 (E): -3.627 0.129 -0.097 -2.519 0.437 0.447 RESID 25 (K): 0.090 0.001 -1.854 -0.991 1.257 0.058 RESID 26 (C): 5.211 -0.602 1.583 -2.042 3.877 0.107 RESID 27 (F): 4.786 0.044 -1.374 -0.673 -0.047 0.099 RESID 28 (K): 9.919 -0.106 0.576 1.223 1.906 1.236 RESID 29 (C): -1.487 0.233 1.846 -0.026 5.393 0.078 RESID 30 (G): 1.799 ----- ----- 0.287 ----- -0.243 RESID 31 (V): 2.172 -0.014 ----- 2.940 -1.275 0.290 RESID 32 (P): ----- 0.162 -0.638 0.283 0.233 ----- RESID 33 (K): -0.169 0.085 -1.983 -0.594 1.156 -0.507 RESID 34 (S): -2.042 -0.031 -0.309 -1.968 -0.290 0.195 RESID 35 (E): 2.272 -0.154 1.530 1.204 0.089 0.274 RESID 36 (A): 0.561 -0.128 1.611 1.955 -0.220 1.008 RESID 37 (E): 0.290 0.213 0.867 -0.196 -0.012 -0.062 RESID 38 (Q): 0.588 -0.002 0.325 -0.327 0.516 -0.129 RESID 39 (K): -4.545 0.165 -0.154 -0.726 0.161 0.082 RESID 40 (L): -3.960 0.214 ----- -0.938 0.075 -0.069 RESID 41 (P): ----- 0.006 ----- -2.427 0.490 ----- DATA CS_STAT_INFO N RMS: 3.587 ppm Count: 33 Average Difference: -0.675 +/- 3.577 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 32 Average Difference: 0.008 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 27 Average Difference: -0.038 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 33 Average Difference: 0.215 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 2.402 ppm Count: 33 Average Difference: -0.506 +/- 2.385 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 33 Average Difference: -0.212 +/- 0.564 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 127.970 -6.670 RESID 7 (N): CB 30.000 30.000 38.902 -8.902 RESID 7 (N): H 8.535 8.535 8.776 -0.241 RESID 8 (E): N 119.801 119.801 119.562 0.239 RESID 8 (E): HA 4.440 4.440 4.555 -0.115 RESID 8 (E): C 175.693 175.693 175.069 0.624 RESID 8 (E): CA 55.855 55.855 55.661 0.194 RESID 8 (E): CB 31.029 31.029 30.203 0.826 RESID 8 (E): H 8.372 8.372 8.331 0.041 RESID 9 (D): N 120.567 120.567 121.821 -1.254 RESID 9 (D): HA 4.727 4.727 4.524 0.203 RESID 9 (D): C 175.618 175.618 176.417 -0.799 RESID 9 (D): CA 54.857 54.857 55.749 -0.892 RESID 9 (D): CB 41.330 41.330 40.201 1.129 RESID 9 (D): H 8.158 8.158 8.072 0.086 RESID 10 (W): N 116.757 116.757 122.347 -5.590 RESID 10 (W): HA 5.014 5.014 4.956 0.058 RESID 10 (W): C 173.732 173.732 173.725 0.007 RESID 10 (W): CA 54.037 54.037 54.692 -0.655 RESID 10 (W): CB 31.370 31.370 31.134 0.236 RESID 10 (W): H 8.476 8.476 8.792 -0.316 RESID 11 (L): N 122.486 122.486 121.975 0.511 RESID 11 (L): HA 4.519 4.519 4.885 -0.366 RESID 11 (L): C 176.547 176.547 176.214 0.333 RESID 11 (L): CA 53.317 53.317 53.178 0.139 RESID 11 (L): CB 43.660 43.660 43.578 0.082 RESID 11 (L): H 8.810 8.810 8.407 0.403 RESID 12 (C): N 126.739 126.739 123.533 3.206 RESID 12 (C): HA 4.587 4.587 4.699 -0.112 RESID 12 (C): C 177.636 177.636 175.907 1.729 RESID 12 (C): CA 59.506 59.506 59.208 0.298 RESID 12 (C): CB 31.330 31.330 30.058 1.272 RESID 12 (C): H 8.574 8.574 8.554 0.020 RESID 13 (N): N 127.516 127.516 120.526 6.990 RESID 13 (N): HA 4.534 4.534 4.759 -0.225 RESID 13 (N): C 175.471 175.471 175.808 -0.337 RESID 13 (N): CA 54.972 54.972 54.502 0.470 RESID 13 (N): CB 38.776 38.776 38.632 0.144 RESID 13 (N): H 9.229 9.229 8.849 0.380 RESID 14 (K): N 120.919 120.919 120.318 0.601 RESID 14 (K): HA 4.359 4.359 4.399 -0.040 RESID 14 (K): C 178.199 178.199 178.150 0.049 RESID 14 (K): CA 57.428 57.428 58.296 -0.868 RESID 14 (K): CB 32.706 32.706 33.051 -0.345 RESID 14 (K): H 9.274 9.274 8.281 0.993 RESID 15 (C): N 119.236 119.236 113.878 5.358 RESID 15 (C): HA 4.722 4.722 4.705 0.017 RESID 15 (C): CB 32.353 32.353 28.014 4.339 RESID 15 (C): H 9.014 9.014 8.274 0.740 RESID 16 (G): N 110.235 110.235 110.590 -0.355 RESID 16 (G): CA 46.295 46.295 45.195 1.100 RESID 16 (G): H 7.817 7.817 8.181 -0.364 RESID 17 (V): N 121.337 121.337 116.032 5.305 RESID 17 (V): HA 4.250 4.250 4.301 -0.051 RESID 17 (V): CA 61.124 61.124 60.794 0.330 RESID 17 (V): CB 33.392 33.392 33.287 0.105 RESID 17 (V): H 8.220 8.220 7.271 0.949 RESID 18 (Q): N 121.310 121.310 126.106 -4.796 RESID 18 (Q): HA 4.353 4.353 4.659 -0.306 RESID 18 (Q): C 174.823 174.823 175.533 -0.710 RESID 18 (Q): CA 55.308 55.308 54.701 0.607 RESID 18 (Q): CB 29.505 29.505 29.954 -0.449 RESID 18 (Q): H 8.218 8.218 8.530 -0.312 RESID 19 (N): N 122.482 122.482 124.229 -1.747 RESID 19 (N): HA 4.490 4.490 4.864 -0.374 RESID 19 (N): C 173.360 173.360 174.033 -0.673 RESID 19 (N): CA 52.058 52.058 51.828 0.230 RESID 19 (N): CB 43.372 43.372 38.472 4.900 RESID 19 (N): H 9.041 9.041 7.985 1.056 RESID 20 (F): N 117.484 117.484 120.816 -3.332 RESID 20 (F): HA 4.658 4.658 4.606 0.052 RESID 20 (F): C 176.810 176.810 175.510 1.300 RESID 20 (F): CA 56.786 56.786 56.106 0.680 RESID 20 (F): CB 40.003 40.003 37.831 2.172 RESID 20 (F): H 7.846 7.846 8.427 -0.581 RESID 21 (K): N 120.464 120.464 119.141 1.323 RESID 21 (K): HA 4.128 4.128 3.670 0.458 RESID 21 (K): C 176.254 176.254 177.725 -1.471 RESID 21 (K): CA 58.878 58.878 59.042 -0.164 RESID 21 (K): CB 32.334 32.334 29.921 2.413 RESID 21 (K): H 8.516 8.516 7.661 0.855 RESID 22 (R): N 112.820 112.820 120.870 -8.050 RESID 22 (R): HA 4.229 4.229 4.102 0.127 RESID 22 (R): C 176.851 176.851 176.836 0.015 RESID 22 (R): CA 56.426 56.426 56.788 -0.362 RESID 22 (R): CB 29.732 29.732 30.171 -0.438 RESID 22 (R): H 7.125 7.125 7.783 -0.658 RESID 23 (R): N 119.307 119.307 120.777 -1.470 RESID 23 (R): HA 4.382 4.382 4.294 0.088 RESID 23 (R): C 177.143 177.143 177.125 0.018 RESID 23 (R): CA 57.037 57.037 55.934 1.103 RESID 23 (R): CB 30.944 30.944 28.745 2.199 RESID 23 (R): H 8.349 8.349 7.626 0.723 RESID 24 (E): N 120.195 120.195 122.295 -2.100 RESID 24 (E): HA 4.264 4.264 4.245 0.019 RESID 24 (E): C 176.371 176.371 176.795 -0.424 RESID 24 (E): CA 56.975 56.975 58.739 -1.764 RESID 24 (E): CB 30.819 30.819 30.194 0.625 RESID 24 (E): H 8.967 8.967 8.719 0.248 RESID 25 (K): N 116.632 116.632 117.259 -0.627 RESID 25 (K): HA 4.906 4.906 5.426 -0.520 RESID 25 (K): C 174.820 174.820 176.328 -1.508 RESID 25 (K): CA 54.064 54.064 54.277 -0.213 RESID 25 (K): CB 35.743 35.743 36.401 -0.658 RESID 25 (K): H 7.862 7.862 7.832 0.030 RESID 26 (C): N 124.535 124.535 119.526 5.009 RESID 26 (C): HA 4.181 4.181 4.440 -0.259 RESID 26 (C): C 178.895 178.895 176.316 2.579 RESID 26 (C): CA 59.174 59.174 60.833 -1.659 RESID 26 (C): CB 30.942 30.942 28.139 2.803 RESID 26 (C): H 8.678 8.678 8.678 -0.000 RESID 27 (F): N 129.286 129.286 122.287 6.999 RESID 27 (F): HA 4.350 4.350 4.393 -0.043 RESID 27 (F): C 174.408 174.408 175.565 -1.157 RESID 27 (F): CA 59.726 59.726 59.935 -0.209 RESID 27 (F): CB 38.424 38.424 38.261 0.162 RESID 27 (F): H 9.344 9.344 8.859 0.485 RESID 28 (K): N 124.525 124.525 115.396 9.129 RESID 28 (K): HA 4.063 4.063 4.280 -0.217 RESID 28 (K): C 177.362 177.362 176.456 0.906 RESID 28 (K): CA 57.244 57.244 56.428 0.816 RESID 28 (K): CB 33.310 33.310 31.508 1.802 RESID 28 (K): H 8.765 8.765 7.602 1.163 RESID 29 (C): N 117.596 117.596 119.911 -2.315 RESID 29 (C): HA 4.797 4.797 4.688 0.109 RESID 29 (C): C 177.501 177.501 175.413 2.088 RESID 29 (C): CA 58.921 58.921 58.586 0.335 RESID 29 (C): CB 32.088 32.088 27.377 4.711 RESID 29 (C): H 8.357 8.357 8.342 0.015 RESID 30 (G): N 110.623 110.623 108.090 2.533 RESID 30 (G): CA 46.135 46.135 45.415 0.720 RESID 30 (G): H 7.519 7.519 8.280 -0.761 RESID 31 (V): N 122.592 122.592 120.042 2.550 RESID 31 (V): HA 4.348 4.348 4.184 0.164 RESID 31 (V): CA 61.591 61.591 60.346 1.244 RESID 31 (V): CB 32.238 32.238 33.165 -0.927 RESID 31 (V): H 8.120 8.120 7.953 0.167 RESID 32 (P): HA 4.650 4.650 4.525 0.125 RESID 32 (P): C 176.413 176.413 176.902 -0.489 RESID 32 (P): CA 62.772 62.772 62.983 -0.211 RESID 32 (P): CB 32.650 32.650 32.093 0.557 RESID 33 (K): N 122.957 122.957 125.819 -2.862 RESID 33 (K): HA 3.109 3.109 2.823 0.286 RESID 33 (K): C 176.726 176.726 178.012 -1.286 RESID 33 (K): CA 58.359 58.359 59.573 -1.214 RESID 33 (K): CB 32.700 32.700 31.784 0.916 RESID 33 (K): H 7.956 7.956 8.555 -0.599 RESID 34 (S): N 112.323 112.323 113.161 -0.838 RESID 34 (S): HA 4.138 4.138 4.174 -0.036 RESID 34 (S): C 175.141 175.141 175.603 -0.462 RESID 34 (S): CA 59.160 59.160 60.840 -1.681 RESID 34 (S): CB 62.820 62.820 62.897 -0.077 RESID 34 (S): H 8.139 8.139 8.412 -0.273 RESID 35 (E): N 120.171 120.171 118.038 2.133 RESID 35 (E): HA 4.251 4.251 4.300 -0.049 RESID 35 (E): C 176.796 176.796 176.391 0.405 RESID 35 (E): CA 56.589 56.589 56.810 -0.221 RESID 35 (E): CB 30.584 30.584 31.016 -0.432 RESID 35 (E): H 7.750 7.750 7.389 0.361 RESID 36 (A): N 122.364 122.364 122.634 -0.270 RESID 36 (A): HA 4.272 4.272 4.131 0.141 RESID 36 (A): C 177.942 177.942 177.895 0.047 RESID 36 (A): CA 52.881 52.881 53.948 -1.067 RESID 36 (A): CB 20.587 20.587 19.297 1.290 RESID 36 (A): H 8.216 8.216 7.474 0.742 RESID 37 (E): N 117.040 117.040 118.443 -1.403 RESID 37 (E): HA 4.353 4.353 4.396 -0.043 RESID 37 (E): C 176.592 176.592 175.666 0.926 RESID 37 (E): CA 56.475 56.475 55.491 0.984 RESID 37 (E): CB 30.170 30.170 30.456 -0.285 RESID 37 (E): H 8.161 8.161 7.587 0.574 RESID 38 (Q): N 120.895 120.895 117.827 3.068 RESID 38 (Q): HA 4.254 4.254 3.923 0.331 RESID 38 (Q): C 175.615 175.615 174.322 1.293 RESID 38 (Q): CA 55.689 55.689 57.044 -1.355 RESID 38 (Q): CB 29.560 29.560 28.509 1.051 RESID 38 (Q): H 8.262 8.262 8.192 0.070 RESID 39 (K): N 122.996 122.996 119.975 3.021 RESID 39 (K): HA 4.296 4.296 4.509 -0.213 RESID 39 (K): C 176.240 176.240 175.639 0.601 RESID 39 (K): CA 55.795 55.795 55.445 0.350 RESID 39 (K): CB 32.981 32.981 33.290 -0.309 RESID 39 (K): H 8.416 8.416 8.327 0.089 RESID 40 (L): N 123.709 123.709 125.075 -1.366 RESID 40 (L): HA 4.575 4.575 4.512 0.063 RESID 40 (L): CA 52.786 52.786 52.898 -0.112 RESID 40 (L): CB 41.468 41.468 41.593 -0.124 RESID 40 (L): H 8.292 8.292 8.325 -0.033 RESID 41 (P): HA 4.348 4.348 4.331 0.017 RESID 41 (P): CA 61.562 61.562 63.849 -2.287 RESID 41 (P): CB 32.340 32.340 31.232 1.108 N HA C CA CB H RESID 8 (E): 0.239 -0.115 0.624 0.194 0.826 0.041 RESID 9 (D): -1.254 0.203 -0.799 -0.892 1.129 0.086 RESID 10 (W): -5.590 0.058 0.007 -0.655 0.236 -0.316 RESID 11 (L): 0.511 -0.366 0.333 0.139 0.082 0.403 RESID 12 (C): 3.206 -0.112 1.729 0.298 1.272 0.020 RESID 13 (N): 6.990 -0.225 -0.337 0.470 0.144 0.380 RESID 14 (K): 0.601 -0.040 0.049 -0.868 -0.345 0.993 RESID 15 (C): 5.358 0.017 ----- ----- 4.339 0.740 RESID 16 (G): -0.355 ----- ----- 1.100 ----- -0.364 RESID 17 (V): 5.305 -0.051 ----- 0.330 0.105 0.949 RESID 18 (Q): -4.796 -0.306 -0.710 0.607 -0.449 -0.312 RESID 19 (N): -1.747 -0.374 -0.673 0.230 4.900 1.056 RESID 20 (F): -3.332 0.052 1.300 0.680 2.172 -0.581 RESID 21 (K): 1.323 0.458 -1.471 -0.164 2.413 0.855 RESID 22 (R): -8.050 0.127 0.015 -0.362 -0.438 -0.658 RESID 23 (R): -1.470 0.088 0.018 1.103 2.199 0.723 RESID 24 (E): -2.100 0.019 -0.424 -1.764 0.625 0.248 RESID 25 (K): -0.627 -0.520 -1.508 -0.213 -0.658 0.030 RESID 26 (C): 5.009 -0.259 2.579 -1.659 2.803 -0.000 RESID 27 (F): 6.999 -0.043 -1.157 -0.209 0.162 0.485 RESID 28 (K): 9.129 -0.217 0.906 0.816 1.802 1.163 RESID 29 (C): -2.315 0.109 2.088 0.335 4.711 0.015 RESID 30 (G): 2.533 ----- ----- 0.720 ----- -0.761 RESID 31 (V): 2.550 0.164 ----- 1.244 -0.927 0.167 RESID 32 (P): ----- 0.125 -0.489 -0.211 0.557 ----- RESID 33 (K): -2.862 0.286 -1.286 -1.214 0.916 -0.599 RESID 34 (S): -0.838 -0.036 -0.462 -1.681 -0.077 -0.273 RESID 35 (E): 2.133 -0.049 0.405 -0.221 -0.432 0.361 RESID 36 (A): -0.270 0.141 0.047 -1.067 1.290 0.742 RESID 37 (E): -1.403 -0.043 0.926 0.984 -0.285 0.574 RESID 38 (Q): 3.068 0.331 1.293 -1.355 1.051 0.070 RESID 39 (K): 3.021 -0.213 0.601 0.350 -0.309 0.089 RESID 40 (L): -1.366 0.063 ----- -0.112 -0.124 -0.033 RESID 41 (P): ----- 0.017 ----- -2.287 1.108 ----- DATA CS_STAT_INFO N RMS: 3.956 ppm Count: 33 Average Difference: -0.392 +/- 3.997 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 32 Average Difference: 0.022 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 27 Average Difference: -0.133 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 33 Average Difference: 0.162 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 2.350 ppm Count: 33 Average Difference: -0.663 +/- 2.289 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 33 Average Difference: -0.183 +/- 0.527 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 123.662 -2.362 RESID 7 (N): CB 30.000 30.000 40.408 -10.408 RESID 7 (N): H 8.535 8.535 8.146 0.389 RESID 8 (E): N 119.801 119.801 119.874 -0.073 RESID 8 (E): HA 4.440 4.440 4.092 0.348 RESID 8 (E): C 175.693 175.693 175.971 -0.278 RESID 8 (E): CA 55.855 55.855 57.866 -2.011 RESID 8 (E): CB 31.029 31.029 29.805 1.224 RESID 8 (E): H 8.372 8.372 8.629 -0.257 RESID 9 (D): N 120.567 120.567 118.682 1.885 RESID 9 (D): HA 4.727 4.727 4.389 0.338 RESID 9 (D): C 175.618 175.618 176.162 -0.544 RESID 9 (D): CA 54.857 54.857 55.189 -0.332 RESID 9 (D): CB 41.330 41.330 40.576 0.754 RESID 9 (D): H 8.158 8.158 7.908 0.250 RESID 10 (W): N 116.757 116.757 121.382 -4.625 RESID 10 (W): HA 5.014 5.014 4.846 0.168 RESID 10 (W): C 173.732 173.732 174.478 -0.746 RESID 10 (W): CA 54.037 54.037 55.221 -1.184 RESID 10 (W): CB 31.370 31.370 29.875 1.495 RESID 10 (W): H 8.476 8.476 7.889 0.587 RESID 11 (L): N 122.486 122.486 125.982 -3.496 RESID 11 (L): HA 4.519 4.519 4.939 -0.420 RESID 11 (L): C 176.547 176.547 176.633 -0.086 RESID 11 (L): CA 53.317 53.317 53.344 -0.027 RESID 11 (L): CB 43.660 43.660 42.688 0.972 RESID 11 (L): H 8.810 8.810 8.420 0.390 RESID 12 (C): N 126.739 126.739 123.460 3.279 RESID 12 (C): HA 4.587 4.587 4.498 0.089 RESID 12 (C): C 177.636 177.636 175.697 1.939 RESID 12 (C): CA 59.506 59.506 60.248 -0.742 RESID 12 (C): CB 31.330 31.330 28.617 2.713 RESID 12 (C): H 8.574 8.574 8.578 -0.004 RESID 13 (N): N 127.516 127.516 121.670 5.846 RESID 13 (N): HA 4.534 4.534 4.825 -0.291 RESID 13 (N): C 175.471 175.471 175.435 0.036 RESID 13 (N): CA 54.972 54.972 54.773 0.199 RESID 13 (N): CB 38.776 38.776 38.472 0.304 RESID 13 (N): H 9.229 9.229 8.883 0.346 RESID 14 (K): N 120.919 120.919 120.205 0.714 RESID 14 (K): HA 4.359 4.359 4.400 -0.041 RESID 14 (K): C 178.199 178.199 177.596 0.603 RESID 14 (K): CA 57.428 57.428 57.705 -0.277 RESID 14 (K): CB 32.706 32.706 33.002 -0.296 RESID 14 (K): H 9.274 9.274 8.531 0.743 RESID 15 (C): N 119.236 119.236 116.579 2.657 RESID 15 (C): HA 4.722 4.722 4.550 0.172 RESID 15 (C): CB 32.353 32.353 28.361 3.992 RESID 15 (C): H 9.014 9.014 8.462 0.552 RESID 16 (G): N 110.235 110.235 109.004 1.231 RESID 16 (G): CA 46.295 46.295 44.504 1.791 RESID 16 (G): H 7.817 7.817 8.157 -0.340 RESID 17 (V): N 121.337 121.337 115.675 5.662 RESID 17 (V): HA 4.250 4.250 3.804 0.446 RESID 17 (V): CA 61.124 61.124 59.320 1.804 RESID 17 (V): CB 33.392 33.392 33.517 -0.125 RESID 17 (V): H 8.220 8.220 7.227 0.993 RESID 18 (Q): N 121.310 121.310 120.796 0.514 RESID 18 (Q): HA 4.353 4.353 4.504 -0.151 RESID 18 (Q): C 174.823 174.823 174.316 0.507 RESID 18 (Q): CA 55.308 55.308 54.548 0.760 RESID 18 (Q): CB 29.505 29.505 30.609 -1.104 RESID 18 (Q): H 8.218 8.218 8.330 -0.112 RESID 19 (N): N 122.482 122.482 122.972 -0.490 RESID 19 (N): HA 4.490 4.490 4.747 -0.257 RESID 19 (N): C 173.360 173.360 173.601 -0.241 RESID 19 (N): CA 52.058 52.058 51.679 0.379 RESID 19 (N): CB 43.372 43.372 41.578 1.794 RESID 19 (N): H 9.041 9.041 8.210 0.831 RESID 20 (F): N 117.484 117.484 120.540 -3.056 RESID 20 (F): HA 4.658 4.658 4.370 0.288 RESID 20 (F): C 176.810 176.810 176.826 -0.016 RESID 20 (F): CA 56.786 56.786 59.380 -2.594 RESID 20 (F): CB 40.003 40.003 40.300 -0.298 RESID 20 (F): H 7.846 7.846 8.564 -0.718 RESID 21 (K): N 120.464 120.464 124.266 -3.802 RESID 21 (K): HA 4.128 4.128 4.172 -0.044 RESID 21 (K): C 176.254 176.254 177.906 -1.652 RESID 21 (K): CA 58.878 58.878 58.584 0.294 RESID 21 (K): CB 32.334 32.334 32.317 0.017 RESID 21 (K): H 8.516 8.516 7.570 0.946 RESID 22 (R): N 112.820 112.820 116.037 -3.217 RESID 22 (R): HA 4.229 4.229 4.400 -0.171 RESID 22 (R): C 176.851 176.851 176.666 0.185 RESID 22 (R): CA 56.426 56.426 55.462 0.964 RESID 22 (R): CB 29.732 29.732 29.187 0.545 RESID 22 (R): H 7.125 7.125 8.359 -1.234 RESID 23 (R): N 119.307 119.307 121.203 -1.896 RESID 23 (R): HA 4.382 4.382 4.583 -0.201 RESID 23 (R): C 177.143 177.143 177.010 0.133 RESID 23 (R): CA 57.037 57.037 56.280 0.757 RESID 23 (R): CB 30.944 30.944 30.995 -0.051 RESID 23 (R): H 8.349 8.349 7.935 0.414 RESID 24 (E): N 120.195 120.195 122.406 -2.211 RESID 24 (E): HA 4.264 4.264 4.158 0.106 RESID 24 (E): C 176.371 176.371 177.040 -0.669 RESID 24 (E): CA 56.975 56.975 59.347 -2.372 RESID 24 (E): CB 30.819 30.819 30.036 0.783 RESID 24 (E): H 8.967 8.967 9.040 -0.073 RESID 25 (K): N 116.632 116.632 116.757 -0.125 RESID 25 (K): HA 4.906 4.906 5.083 -0.177 RESID 25 (K): C 174.820 174.820 176.131 -1.311 RESID 25 (K): CA 54.064 54.064 54.119 -0.055 RESID 25 (K): CB 35.743 35.743 36.130 -0.388 RESID 25 (K): H 7.862 7.862 7.868 -0.006 RESID 26 (C): N 124.535 124.535 120.703 3.832 RESID 26 (C): HA 4.181 4.181 4.817 -0.636 RESID 26 (C): C 178.895 178.895 177.369 1.526 RESID 26 (C): CA 59.174 59.174 59.033 0.141 RESID 26 (C): CB 30.942 30.942 28.667 2.275 RESID 26 (C): H 8.678 8.678 8.568 0.110 RESID 27 (F): N 129.286 129.286 125.344 3.942 RESID 27 (F): HA 4.350 4.350 4.388 -0.038 RESID 27 (F): C 174.408 174.408 175.785 -1.377 RESID 27 (F): CA 59.726 59.726 60.243 -0.517 RESID 27 (F): CB 38.424 38.424 38.407 0.017 RESID 27 (F): H 9.344 9.344 9.169 0.175 RESID 28 (K): N 124.525 124.525 116.522 8.003 RESID 28 (K): HA 4.063 4.063 4.172 -0.109 RESID 28 (K): C 177.362 177.362 177.821 -0.459 RESID 28 (K): CA 57.244 57.244 56.283 0.961 RESID 28 (K): CB 33.310 33.310 31.690 1.620 RESID 28 (K): H 8.765 8.765 7.173 1.592 RESID 29 (C): N 117.596 117.596 119.245 -1.649 RESID 29 (C): HA 4.797 4.797 4.427 0.370 RESID 29 (C): C 177.501 177.501 175.417 2.084 RESID 29 (C): CA 58.921 58.921 59.472 -0.551 RESID 29 (C): CB 32.088 32.088 26.812 5.276 RESID 29 (C): H 8.357 8.357 7.673 0.684 RESID 30 (G): N 110.623 110.623 108.239 2.384 RESID 30 (G): CA 46.135 46.135 45.455 0.680 RESID 30 (G): H 7.519 7.519 8.237 -0.718 RESID 31 (V): N 122.592 122.592 121.307 1.285 RESID 31 (V): HA 4.348 4.348 4.221 0.127 RESID 31 (V): CA 61.591 61.591 59.831 1.760 RESID 31 (V): CB 32.238 32.238 32.863 -0.625 RESID 31 (V): H 8.120 8.120 7.814 0.306 RESID 32 (P): HA 4.650 4.650 4.427 0.223 RESID 32 (P): C 176.413 176.413 177.426 -1.013 RESID 32 (P): CA 62.772 62.772 63.123 -0.351 RESID 32 (P): CB 32.650 32.650 31.996 0.654 RESID 33 (K): N 122.957 122.957 126.986 -4.029 RESID 33 (K): HA 3.109 3.109 2.453 0.656 RESID 33 (K): C 176.726 176.726 177.567 -0.841 RESID 33 (K): CA 58.359 58.359 59.509 -1.150 RESID 33 (K): CB 32.700 32.700 31.684 1.016 RESID 33 (K): H 7.956 7.956 8.255 -0.299 RESID 34 (S): N 112.323 112.323 112.382 -0.059 RESID 34 (S): HA 4.138 4.138 4.048 0.090 RESID 34 (S): C 175.141 175.141 176.319 -1.178 RESID 34 (S): CA 59.160 59.160 61.077 -1.917 RESID 34 (S): CB 62.820 62.820 62.608 0.212 RESID 34 (S): H 8.139 8.139 8.307 -0.168 RESID 35 (E): N 120.171 120.171 119.834 0.337 RESID 35 (E): HA 4.251 4.251 4.103 0.148 RESID 35 (E): C 176.796 176.796 177.081 -0.285 RESID 35 (E): CA 56.589 56.589 57.820 -1.231 RESID 35 (E): CB 30.584 30.584 29.595 0.989 RESID 35 (E): H 7.750 7.750 7.789 -0.039 RESID 36 (A): N 122.364 122.364 122.317 0.047 RESID 36 (A): HA 4.272 4.272 4.341 -0.069 RESID 36 (A): C 177.942 177.942 177.691 0.251 RESID 36 (A): CA 52.881 52.881 53.406 -0.525 RESID 36 (A): CB 20.587 20.587 20.137 0.451 RESID 36 (A): H 8.216 8.216 7.103 1.113 RESID 37 (E): N 117.040 117.040 119.956 -2.916 RESID 37 (E): HA 4.353 4.353 4.306 0.047 RESID 37 (E): C 176.592 176.592 175.834 0.758 RESID 37 (E): CA 56.475 56.475 54.919 1.556 RESID 37 (E): CB 30.170 30.170 28.156 2.014 RESID 37 (E): H 8.161 8.161 7.937 0.224 RESID 38 (Q): N 120.895 120.895 124.943 -4.048 RESID 38 (Q): HA 4.254 4.254 4.436 -0.182 RESID 38 (Q): C 175.615 175.615 175.822 -0.207 RESID 38 (Q): CA 55.689 55.689 56.084 -0.395 RESID 38 (Q): CB 29.560 29.560 28.343 1.218 RESID 38 (Q): H 8.262 8.262 8.268 -0.006 RESID 39 (K): N 122.996 122.996 123.087 -0.091 RESID 39 (K): HA 4.296 4.296 4.521 -0.225 RESID 39 (K): C 176.240 176.240 176.244 -0.004 RESID 39 (K): CA 55.795 55.795 55.160 0.635 RESID 39 (K): CB 32.981 32.981 34.382 -1.401 RESID 39 (K): H 8.416 8.416 8.042 0.374 RESID 40 (L): N 123.709 123.709 120.605 3.104 RESID 40 (L): HA 4.575 4.575 4.677 -0.102 RESID 40 (L): CA 52.786 52.786 53.368 -0.582 RESID 40 (L): CB 41.468 41.468 41.179 0.289 RESID 40 (L): H 8.292 8.292 8.423 -0.131 RESID 41 (P): HA 4.348 4.348 4.485 -0.137 RESID 41 (P): CA 61.562 61.562 63.155 -1.593 RESID 41 (P): CB 32.340 32.340 30.402 1.938 N HA C CA CB H RESID 8 (E): -0.073 0.348 -0.278 -2.011 1.224 -0.257 RESID 9 (D): 1.885 0.338 -0.544 -0.332 0.754 0.250 RESID 10 (W): -4.625 0.168 -0.746 -1.184 1.495 0.587 RESID 11 (L): -3.496 -0.420 -0.086 -0.027 0.972 0.390 RESID 12 (C): 3.279 0.089 1.939 -0.742 2.713 -0.004 RESID 13 (N): 5.846 -0.291 0.036 0.199 0.304 0.346 RESID 14 (K): 0.714 -0.041 0.603 -0.277 -0.296 0.743 RESID 15 (C): 2.657 0.172 ----- ----- 3.992 0.552 RESID 16 (G): 1.231 ----- ----- 1.791 ----- -0.340 RESID 17 (V): 5.662 0.446 ----- 1.804 -0.125 0.993 RESID 18 (Q): 0.514 -0.151 0.507 0.760 -1.104 -0.112 RESID 19 (N): -0.490 -0.257 -0.241 0.379 1.794 0.831 RESID 20 (F): -3.056 0.288 -0.016 -2.594 -0.298 -0.718 RESID 21 (K): -3.802 -0.044 -1.652 0.294 0.017 0.946 RESID 22 (R): -3.217 -0.171 0.185 0.964 0.545 -1.234 RESID 23 (R): -1.896 -0.201 0.133 0.757 -0.051 0.414 RESID 24 (E): -2.211 0.106 -0.669 -2.372 0.783 -0.073 RESID 25 (K): -0.125 -0.177 -1.311 -0.055 -0.388 -0.006 RESID 26 (C): 3.832 -0.636 1.526 0.141 2.275 0.110 RESID 27 (F): 3.942 -0.038 -1.377 -0.517 0.017 0.175 RESID 28 (K): 8.003 -0.109 -0.459 0.961 1.620 1.592 RESID 29 (C): -1.649 0.370 2.084 -0.551 5.276 0.684 RESID 30 (G): 2.384 ----- ----- 0.680 ----- -0.718 RESID 31 (V): 1.285 0.127 ----- 1.760 -0.625 0.306 RESID 32 (P): ----- 0.223 -1.013 -0.351 0.654 ----- RESID 33 (K): -4.029 0.656 -0.841 -1.150 1.016 -0.299 RESID 34 (S): -0.059 0.090 -1.178 -1.917 0.212 -0.168 RESID 35 (E): 0.337 0.148 -0.285 -1.231 0.989 -0.039 RESID 36 (A): 0.047 -0.069 0.251 -0.525 0.451 1.113 RESID 37 (E): -2.916 0.047 0.758 1.556 2.014 0.224 RESID 38 (Q): -4.048 -0.182 -0.207 -0.395 1.218 -0.006 RESID 39 (K): -0.091 -0.225 -0.004 0.635 -1.401 0.374 RESID 40 (L): 3.104 -0.102 ----- -0.582 0.289 -0.131 RESID 41 (P): ----- -0.137 ----- -1.593 1.938 ----- DATA CS_STAT_INFO N RMS: 3.149 ppm Count: 33 Average Difference: -0.199 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 32 Average Difference: -0.011 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 27 Average Difference: 0.107 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 33 Average Difference: 0.173 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 2.417 ppm Count: 33 Average Difference: -0.541 +/- 2.392 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 33 Average Difference: -0.210 +/- 0.571 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 124.881 -3.581 RESID 7 (N): CB 30.000 30.000 38.806 -8.806 RESID 7 (N): H 8.535 8.535 8.573 -0.038 RESID 8 (E): N 119.801 119.801 121.087 -1.286 RESID 8 (E): HA 4.440 4.440 4.395 0.045 RESID 8 (E): C 175.693 175.693 175.221 0.472 RESID 8 (E): CA 55.855 55.855 55.924 -0.069 RESID 8 (E): CB 31.029 31.029 29.486 1.543 RESID 8 (E): H 8.372 8.372 8.631 -0.259 RESID 9 (D): N 120.567 120.567 118.101 2.466 RESID 9 (D): HA 4.727 4.727 5.340 -0.613 RESID 9 (D): C 175.618 175.618 174.820 0.798 RESID 9 (D): CA 54.857 54.857 53.842 1.015 RESID 9 (D): CB 41.330 41.330 45.090 -3.760 RESID 9 (D): H 8.158 8.158 7.811 0.347 RESID 10 (W): N 116.757 116.757 117.833 -1.076 RESID 10 (W): HA 5.014 5.014 5.069 -0.055 RESID 10 (W): C 173.732 173.732 173.663 0.069 RESID 10 (W): CA 54.037 54.037 55.697 -1.660 RESID 10 (W): CB 31.370 31.370 31.301 0.069 RESID 10 (W): H 8.476 8.476 8.673 -0.197 RESID 11 (L): N 122.486 122.486 123.064 -0.578 RESID 11 (L): HA 4.519 4.519 5.100 -0.581 RESID 11 (L): C 176.547 176.547 177.856 -1.309 RESID 11 (L): CA 53.317 53.317 52.915 0.402 RESID 11 (L): CB 43.660 43.660 42.455 1.205 RESID 11 (L): H 8.810 8.810 8.485 0.325 RESID 12 (C): N 126.739 126.739 124.984 1.755 RESID 12 (C): HA 4.587 4.587 4.645 -0.058 RESID 12 (C): C 177.636 177.636 175.878 1.758 RESID 12 (C): CA 59.506 59.506 59.790 -0.284 RESID 12 (C): CB 31.330 31.330 29.194 2.136 RESID 12 (C): H 8.574 8.574 8.426 0.148 RESID 13 (N): N 127.516 127.516 123.656 3.860 RESID 13 (N): HA 4.534 4.534 4.704 -0.170 RESID 13 (N): C 175.471 175.471 175.940 -0.469 RESID 13 (N): CA 54.972 54.972 54.788 0.184 RESID 13 (N): CB 38.776 38.776 38.493 0.283 RESID 13 (N): H 9.229 9.229 9.043 0.186 RESID 14 (K): N 120.919 120.919 119.886 1.033 RESID 14 (K): HA 4.359 4.359 4.397 -0.038 RESID 14 (K): C 178.199 178.199 178.244 -0.045 RESID 14 (K): CA 57.428 57.428 58.207 -0.779 RESID 14 (K): CB 32.706 32.706 33.147 -0.441 RESID 14 (K): H 9.274 9.274 8.097 1.177 RESID 15 (C): N 119.236 119.236 114.181 5.055 RESID 15 (C): HA 4.722 4.722 4.464 0.258 RESID 15 (C): CB 32.353 32.353 26.710 5.643 RESID 15 (C): H 9.014 9.014 7.996 1.018 RESID 16 (G): N 110.235 110.235 111.356 -1.121 RESID 16 (G): CA 46.295 46.295 45.234 1.061 RESID 16 (G): H 7.817 7.817 8.166 -0.349 RESID 17 (V): N 121.337 121.337 116.491 4.846 RESID 17 (V): HA 4.250 4.250 4.282 -0.032 RESID 17 (V): CA 61.124 61.124 60.442 0.682 RESID 17 (V): CB 33.392 33.392 32.958 0.434 RESID 17 (V): H 8.220 8.220 7.364 0.856 RESID 18 (Q): N 121.310 121.310 121.276 0.034 RESID 18 (Q): HA 4.353 4.353 4.251 0.102 RESID 18 (Q): C 174.823 174.823 175.267 -0.444 RESID 18 (Q): CA 55.308 55.308 55.402 -0.094 RESID 18 (Q): CB 29.505 29.505 28.183 1.322 RESID 18 (Q): H 8.218 8.218 8.509 -0.291 RESID 19 (N): N 122.482 122.482 125.041 -2.559 RESID 19 (N): HA 4.490 4.490 4.988 -0.498 RESID 19 (N): C 173.360 173.360 173.910 -0.550 RESID 19 (N): CA 52.058 52.058 52.283 -0.225 RESID 19 (N): CB 43.372 43.372 39.445 3.927 RESID 19 (N): H 9.041 9.041 8.323 0.718 RESID 20 (F): N 117.484 117.484 121.795 -4.311 RESID 20 (F): HA 4.658 4.658 4.919 -0.261 RESID 20 (F): C 176.810 176.810 176.776 0.034 RESID 20 (F): CA 56.786 56.786 55.947 0.839 RESID 20 (F): CB 40.003 40.003 40.305 -0.302 RESID 20 (F): H 7.846 7.846 8.796 -0.950 RESID 21 (K): N 120.464 120.464 126.388 -5.924 RESID 21 (K): HA 4.128 4.128 4.677 -0.549 RESID 21 (K): C 176.254 176.254 176.804 -0.550 RESID 21 (K): CA 58.878 58.878 57.528 1.350 RESID 21 (K): CB 32.334 32.334 32.503 -0.169 RESID 21 (K): H 8.516 8.516 8.515 0.001 RESID 22 (R): N 112.820 112.820 115.466 -2.646 RESID 22 (R): HA 4.229 4.229 4.209 0.020 RESID 22 (R): C 176.851 176.851 176.854 -0.003 RESID 22 (R): CA 56.426 56.426 55.020 1.406 RESID 22 (R): CB 29.732 29.732 29.069 0.663 RESID 22 (R): H 7.125 7.125 7.735 -0.610 RESID 23 (R): N 119.307 119.307 121.722 -2.415 RESID 23 (R): HA 4.382 4.382 4.416 -0.034 RESID 23 (R): C 177.143 177.143 176.733 0.410 RESID 23 (R): CA 57.037 57.037 55.874 1.163 RESID 23 (R): CB 30.944 30.944 30.323 0.621 RESID 23 (R): H 8.349 8.349 7.736 0.613 RESID 24 (E): N 120.195 120.195 122.157 -1.962 RESID 24 (E): HA 4.264 4.264 4.085 0.179 RESID 24 (E): C 176.371 176.371 177.062 -0.691 RESID 24 (E): CA 56.975 56.975 58.560 -1.585 RESID 24 (E): CB 30.819 30.819 30.044 0.775 RESID 24 (E): H 8.967 8.967 8.836 0.131 RESID 25 (K): N 116.632 116.632 117.190 -0.558 RESID 25 (K): HA 4.906 4.906 5.061 -0.155 RESID 25 (K): C 174.820 174.820 176.370 -1.550 RESID 25 (K): CA 54.064 54.064 54.382 -0.318 RESID 25 (K): CB 35.743 35.743 36.502 -0.759 RESID 25 (K): H 7.862 7.862 7.811 0.050 RESID 26 (C): N 124.535 124.535 119.489 5.046 RESID 26 (C): HA 4.181 4.181 4.445 -0.264 RESID 26 (C): C 178.895 178.895 176.195 2.700 RESID 26 (C): CA 59.174 59.174 60.998 -1.824 RESID 26 (C): CB 30.942 30.942 27.909 3.033 RESID 26 (C): H 8.678 8.678 8.596 0.082 RESID 27 (F): N 129.286 129.286 122.605 6.681 RESID 27 (F): HA 4.350 4.350 4.353 -0.003 RESID 27 (F): C 174.408 174.408 175.522 -1.114 RESID 27 (F): CA 59.726 59.726 59.846 -0.120 RESID 27 (F): CB 38.424 38.424 38.157 0.267 RESID 27 (F): H 9.344 9.344 8.834 0.510 RESID 28 (K): N 124.525 124.525 115.027 9.498 RESID 28 (K): HA 4.063 4.063 4.289 -0.226 RESID 28 (K): C 177.362 177.362 176.354 1.008 RESID 28 (K): CA 57.244 57.244 56.456 0.788 RESID 28 (K): CB 33.310 33.310 31.568 1.742 RESID 28 (K): H 8.765 8.765 7.590 1.175 RESID 29 (C): N 117.596 117.596 120.408 -2.812 RESID 29 (C): HA 4.797 4.797 4.824 -0.027 RESID 29 (C): C 177.501 177.501 175.414 2.087 RESID 29 (C): CA 58.921 58.921 58.317 0.604 RESID 29 (C): CB 32.088 32.088 27.442 4.646 RESID 29 (C): H 8.357 8.357 8.315 0.042 RESID 30 (G): N 110.623 110.623 109.031 1.592 RESID 30 (G): CA 46.135 46.135 45.577 0.558 RESID 30 (G): H 7.519 7.519 7.698 -0.179 RESID 31 (V): N 122.592 122.592 119.489 3.103 RESID 31 (V): HA 4.348 4.348 4.420 -0.072 RESID 31 (V): CA 61.591 61.591 58.778 2.813 RESID 31 (V): CB 32.238 32.238 33.822 -1.584 RESID 31 (V): H 8.120 8.120 7.860 0.260 RESID 32 (P): HA 4.650 4.650 4.478 0.172 RESID 32 (P): C 176.413 176.413 177.656 -1.243 RESID 32 (P): CA 62.772 62.772 62.914 -0.142 RESID 32 (P): CB 32.650 32.650 31.839 0.811 RESID 33 (K): N 122.957 122.957 126.589 -3.632 RESID 33 (K): HA 3.109 3.109 2.385 0.724 RESID 33 (K): C 176.726 176.726 177.576 -0.850 RESID 33 (K): CA 58.359 58.359 59.277 -0.918 RESID 33 (K): CB 32.700 32.700 31.343 1.357 RESID 33 (K): H 7.956 7.956 8.326 -0.370 RESID 34 (S): N 112.323 112.323 113.931 -1.608 RESID 34 (S): HA 4.138 4.138 4.127 0.011 RESID 34 (S): C 175.141 175.141 175.803 -0.662 RESID 34 (S): CA 59.160 59.160 61.539 -2.379 RESID 34 (S): CB 62.820 62.820 62.657 0.163 RESID 34 (S): H 8.139 8.139 8.266 -0.127 RESID 35 (E): N 120.171 120.171 119.270 0.901 RESID 35 (E): HA 4.251 4.251 4.310 -0.059 RESID 35 (E): C 176.796 176.796 177.073 -0.277 RESID 35 (E): CA 56.589 56.589 57.513 -0.924 RESID 35 (E): CB 30.584 30.584 29.861 0.723 RESID 35 (E): H 7.750 7.750 7.534 0.216 RESID 36 (A): N 122.364 122.364 122.725 -0.361 RESID 36 (A): HA 4.272 4.272 4.352 -0.080 RESID 36 (A): C 177.942 177.942 179.270 -1.328 RESID 36 (A): CA 52.881 52.881 54.122 -1.241 RESID 36 (A): CB 20.587 20.587 19.854 0.733 RESID 36 (A): H 8.216 8.216 7.512 0.704 RESID 37 (E): N 117.040 117.040 116.622 0.418 RESID 37 (E): HA 4.353 4.353 4.365 -0.012 RESID 37 (E): C 176.592 176.592 176.678 -0.086 RESID 37 (E): CA 56.475 56.475 55.434 1.042 RESID 37 (E): CB 30.170 30.170 30.229 -0.059 RESID 37 (E): H 8.161 8.161 7.791 0.370 RESID 38 (Q): N 120.895 120.895 117.148 3.747 RESID 38 (Q): HA 4.254 4.254 4.060 0.194 RESID 38 (Q): C 175.615 175.615 174.954 0.661 RESID 38 (Q): CA 55.689 55.689 56.491 -0.802 RESID 38 (Q): CB 29.560 29.560 28.545 1.015 RESID 38 (Q): H 8.262 8.262 7.842 0.420 RESID 39 (K): N 122.996 122.996 123.874 -0.878 RESID 39 (K): HA 4.296 4.296 4.142 0.154 RESID 39 (K): C 176.240 176.240 176.135 0.105 RESID 39 (K): CA 55.795 55.795 56.389 -0.594 RESID 39 (K): CB 32.981 32.981 32.885 0.097 RESID 39 (K): H 8.416 8.416 8.042 0.374 RESID 40 (L): N 123.709 123.709 125.577 -1.868 RESID 40 (L): HA 4.575 4.575 4.498 0.077 RESID 40 (L): CA 52.786 52.786 52.848 -0.062 RESID 40 (L): CB 41.468 41.468 41.657 -0.189 RESID 40 (L): H 8.292 8.292 8.208 0.084 RESID 41 (P): HA 4.348 4.348 4.403 -0.055 RESID 41 (P): CA 61.562 61.562 63.507 -1.944 RESID 41 (P): CB 32.340 32.340 32.159 0.181 N HA C CA CB H RESID 8 (E): -1.286 0.045 0.472 -0.069 1.543 -0.259 RESID 9 (D): 2.466 -0.613 0.798 1.015 -3.760 0.347 RESID 10 (W): -1.076 -0.055 0.069 -1.660 0.069 -0.197 RESID 11 (L): -0.578 -0.581 -1.309 0.402 1.205 0.325 RESID 12 (C): 1.755 -0.058 1.758 -0.284 2.136 0.148 RESID 13 (N): 3.860 -0.170 -0.469 0.184 0.283 0.186 RESID 14 (K): 1.033 -0.038 -0.045 -0.779 -0.441 1.177 RESID 15 (C): 5.055 0.258 ----- ----- 5.643 1.018 RESID 16 (G): -1.121 ----- ----- 1.061 ----- -0.349 RESID 17 (V): 4.846 -0.032 ----- 0.682 0.434 0.856 RESID 18 (Q): 0.034 0.102 -0.444 -0.094 1.322 -0.291 RESID 19 (N): -2.559 -0.498 -0.550 -0.225 3.927 0.718 RESID 20 (F): -4.311 -0.261 0.034 0.839 -0.302 -0.950 RESID 21 (K): -5.924 -0.549 -0.550 1.350 -0.169 0.001 RESID 22 (R): -2.646 0.020 -0.003 1.406 0.663 -0.610 RESID 23 (R): -2.415 -0.034 0.410 1.163 0.621 0.613 RESID 24 (E): -1.962 0.179 -0.691 -1.585 0.775 0.131 RESID 25 (K): -0.558 -0.155 -1.550 -0.318 -0.759 0.050 RESID 26 (C): 5.046 -0.264 2.700 -1.824 3.033 0.082 RESID 27 (F): 6.681 -0.003 -1.114 -0.120 0.267 0.510 RESID 28 (K): 9.498 -0.226 1.008 0.788 1.742 1.175 RESID 29 (C): -2.812 -0.027 2.087 0.604 4.646 0.042 RESID 30 (G): 1.592 ----- ----- 0.558 ----- -0.179 RESID 31 (V): 3.103 -0.072 ----- 2.813 -1.584 0.260 RESID 32 (P): ----- 0.172 -1.243 -0.142 0.811 ----- RESID 33 (K): -3.632 0.724 -0.850 -0.918 1.357 -0.370 RESID 34 (S): -1.608 0.011 -0.662 -2.379 0.163 -0.127 RESID 35 (E): 0.901 -0.059 -0.277 -0.924 0.723 0.216 RESID 36 (A): -0.361 -0.080 -1.328 -1.241 0.733 0.704 RESID 37 (E): 0.418 -0.012 -0.086 1.042 -0.059 0.370 RESID 38 (Q): 3.747 0.194 0.661 -0.802 1.015 0.420 RESID 39 (K): -0.878 0.154 0.105 -0.594 0.097 0.374 RESID 40 (L): -1.868 0.077 ----- -0.062 -0.189 0.084 RESID 41 (P): ----- -0.055 ----- -1.944 0.181 ----- DATA CS_STAT_INFO N RMS: 3.412 ppm Count: 33 Average Difference: -0.329 +/- 3.449 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 32 Average Difference: 0.060 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 27 Average Difference: 0.040 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 33 Average Difference: 0.062 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 2.417 ppm Count: 33 Average Difference: -0.525 +/- 2.396 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 33 Average Difference: -0.195 +/- 0.487 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 119.277 2.023 RESID 7 (N): CB 30.000 30.000 37.542 -7.542 RESID 7 (N): H 8.535 8.535 8.335 0.200 RESID 8 (E): N 119.801 119.801 119.642 0.159 RESID 8 (E): HA 4.440 4.440 4.253 0.187 RESID 8 (E): C 175.693 175.693 176.707 -1.014 RESID 8 (E): CA 55.855 55.855 56.813 -0.958 RESID 8 (E): CB 31.029 31.029 29.780 1.248 RESID 8 (E): H 8.372 8.372 7.592 0.780 RESID 9 (D): N 120.567 120.567 121.079 -0.512 RESID 9 (D): HA 4.727 4.727 4.392 0.335 RESID 9 (D): C 175.618 175.618 176.189 -0.571 RESID 9 (D): CA 54.857 54.857 55.581 -0.725 RESID 9 (D): CB 41.330 41.330 40.657 0.673 RESID 9 (D): H 8.158 8.158 7.739 0.419 RESID 10 (W): N 116.757 116.757 122.161 -5.404 RESID 10 (W): HA 5.014 5.014 4.618 0.396 RESID 10 (W): C 173.732 173.732 175.116 -1.384 RESID 10 (W): CA 54.037 54.037 56.045 -2.008 RESID 10 (W): CB 31.370 31.370 29.362 2.008 RESID 10 (W): H 8.476 8.476 7.873 0.603 RESID 11 (L): N 122.486 122.486 126.872 -4.386 RESID 11 (L): HA 4.519 4.519 4.763 -0.244 RESID 11 (L): C 176.547 176.547 177.567 -1.020 RESID 11 (L): CA 53.317 53.317 53.549 -0.232 RESID 11 (L): CB 43.660 43.660 42.531 1.129 RESID 11 (L): H 8.810 8.810 8.270 0.540 RESID 12 (C): N 126.739 126.739 126.032 0.707 RESID 12 (C): HA 4.587 4.587 4.654 -0.067 RESID 12 (C): C 177.636 177.636 175.789 1.847 RESID 12 (C): CA 59.506 59.506 59.233 0.273 RESID 12 (C): CB 31.330 31.330 29.531 1.799 RESID 12 (C): H 8.574 8.574 8.418 0.156 RESID 13 (N): N 127.516 127.516 123.344 4.172 RESID 13 (N): HA 4.534 4.534 4.629 -0.095 RESID 13 (N): C 175.471 175.471 175.833 -0.362 RESID 13 (N): CA 54.972 54.972 54.810 0.161 RESID 13 (N): CB 38.776 38.776 38.525 0.251 RESID 13 (N): H 9.229 9.229 8.965 0.264 RESID 14 (K): N 120.919 120.919 120.766 0.153 RESID 14 (K): HA 4.359 4.359 4.395 -0.036 RESID 14 (K): C 178.199 178.199 178.265 -0.066 RESID 14 (K): CA 57.428 57.428 58.328 -0.900 RESID 14 (K): CB 32.706 32.706 32.925 -0.219 RESID 14 (K): H 9.274 9.274 8.206 1.068 RESID 15 (C): N 119.236 119.236 115.256 3.980 RESID 15 (C): HA 4.722 4.722 4.597 0.125 RESID 15 (C): CB 32.353 32.353 27.101 5.252 RESID 15 (C): H 9.014 9.014 8.052 0.962 RESID 16 (G): N 110.235 110.235 111.289 -1.054 RESID 16 (G): CA 46.295 46.295 45.260 1.035 RESID 16 (G): H 7.817 7.817 8.215 -0.398 RESID 17 (V): N 121.337 121.337 114.593 6.744 RESID 17 (V): HA 4.250 4.250 4.291 -0.041 RESID 17 (V): CA 61.124 61.124 60.843 0.282 RESID 17 (V): CB 33.392 33.392 33.107 0.285 RESID 17 (V): H 8.220 8.220 7.037 1.183 RESID 18 (Q): N 121.310 121.310 125.258 -3.948 RESID 18 (Q): HA 4.353 4.353 4.297 0.056 RESID 18 (Q): C 174.823 174.823 175.508 -0.685 RESID 18 (Q): CA 55.308 55.308 54.952 0.356 RESID 18 (Q): CB 29.505 29.505 29.128 0.377 RESID 18 (Q): H 8.218 8.218 8.657 -0.439 RESID 19 (N): N 122.482 122.482 123.774 -1.292 RESID 19 (N): HA 4.490 4.490 4.766 -0.276 RESID 19 (N): C 173.360 173.360 174.087 -0.727 RESID 19 (N): CA 52.058 52.058 52.273 -0.215 RESID 19 (N): CB 43.372 43.372 39.080 4.292 RESID 19 (N): H 9.041 9.041 7.749 1.292 RESID 20 (F): N 117.484 117.484 119.596 -2.112 RESID 20 (F): HA 4.658 4.658 4.572 0.086 RESID 20 (F): C 176.810 176.810 175.619 1.191 RESID 20 (F): CA 56.786 56.786 56.317 0.469 RESID 20 (F): CB 40.003 40.003 37.681 2.321 RESID 20 (F): H 7.846 7.846 8.472 -0.626 RESID 21 (K): N 120.464 120.464 115.140 5.324 RESID 21 (K): HA 4.128 4.128 3.949 0.179 RESID 21 (K): C 176.254 176.254 176.189 0.065 RESID 21 (K): CA 58.878 58.878 57.916 0.962 RESID 21 (K): CB 32.334 32.334 30.529 1.805 RESID 21 (K): H 8.516 8.516 7.503 1.013 RESID 22 (R): N 112.820 112.820 116.078 -3.258 RESID 22 (R): HA 4.229 4.229 4.508 -0.279 RESID 22 (R): C 176.851 176.851 176.842 0.009 RESID 22 (R): CA 56.426 56.426 55.885 0.541 RESID 22 (R): CB 29.732 29.732 31.323 -1.591 RESID 22 (R): H 7.125 7.125 7.841 -0.716 RESID 23 (R): N 119.307 119.307 121.967 -2.660 RESID 23 (R): HA 4.382 4.382 4.542 -0.160 RESID 23 (R): C 177.143 177.143 177.417 -0.274 RESID 23 (R): CA 57.037 57.037 55.603 1.433 RESID 23 (R): CB 30.944 30.944 30.709 0.235 RESID 23 (R): H 8.349 8.349 7.887 0.462 RESID 24 (E): N 120.195 120.195 123.164 -2.969 RESID 24 (E): HA 4.264 4.264 4.105 0.159 RESID 24 (E): C 176.371 176.371 176.359 0.012 RESID 24 (E): CA 56.975 56.975 58.808 -1.833 RESID 24 (E): CB 30.819 30.819 30.154 0.665 RESID 24 (E): H 8.967 8.967 9.153 -0.186 RESID 25 (K): N 116.632 116.632 116.382 0.250 RESID 25 (K): HA 4.906 4.906 5.113 -0.207 RESID 25 (K): C 174.820 174.820 176.052 -1.232 RESID 25 (K): CA 54.064 54.064 54.339 -0.275 RESID 25 (K): CB 35.743 35.743 36.172 -0.429 RESID 25 (K): H 7.862 7.862 7.849 0.013 RESID 26 (C): N 124.535 124.535 119.512 5.023 RESID 26 (C): HA 4.181 4.181 4.553 -0.371 RESID 26 (C): C 178.895 178.895 176.291 2.604 RESID 26 (C): CA 59.174 59.174 60.869 -1.695 RESID 26 (C): CB 30.942 30.942 27.940 3.002 RESID 26 (C): H 8.678 8.678 8.632 0.046 RESID 27 (F): N 129.286 129.286 122.524 6.762 RESID 27 (F): HA 4.350 4.350 4.455 -0.105 RESID 27 (F): C 174.408 174.408 175.418 -1.010 RESID 27 (F): CA 59.726 59.726 59.264 0.462 RESID 27 (F): CB 38.424 38.424 38.005 0.418 RESID 27 (F): H 9.344 9.344 8.830 0.514 RESID 28 (K): N 124.525 124.525 115.064 9.461 RESID 28 (K): HA 4.063 4.063 4.297 -0.234 RESID 28 (K): C 177.362 177.362 176.196 1.166 RESID 28 (K): CA 57.244 57.244 56.513 0.731 RESID 28 (K): CB 33.310 33.310 31.551 1.759 RESID 28 (K): H 8.765 8.765 7.685 1.080 RESID 29 (C): N 117.596 117.596 120.285 -2.689 RESID 29 (C): HA 4.797 4.797 4.813 -0.016 RESID 29 (C): C 177.501 177.501 174.859 2.642 RESID 29 (C): CA 58.921 58.921 58.452 0.469 RESID 29 (C): CB 32.088 32.088 27.811 4.277 RESID 29 (C): H 8.357 8.357 8.425 -0.068 RESID 30 (G): N 110.623 110.623 109.940 0.683 RESID 30 (G): CA 46.135 46.135 45.600 0.535 RESID 30 (G): H 7.519 7.519 7.588 -0.069 RESID 31 (V): N 122.592 122.592 119.885 2.707 RESID 31 (V): HA 4.348 4.348 4.480 -0.132 RESID 31 (V): CA 61.591 61.591 58.066 3.526 RESID 31 (V): CB 32.238 32.238 34.801 -2.563 RESID 31 (V): H 8.120 8.120 7.945 0.175 RESID 32 (P): HA 4.650 4.650 4.358 0.292 RESID 32 (P): C 176.413 176.413 176.588 -0.175 RESID 32 (P): CA 62.772 62.772 63.056 -0.284 RESID 32 (P): CB 32.650 32.650 32.121 0.529 RESID 33 (K): N 122.957 122.957 125.264 -2.307 RESID 33 (K): HA 3.109 3.109 2.437 0.672 RESID 33 (K): C 176.726 176.726 177.855 -1.129 RESID 33 (K): CA 58.359 58.359 59.734 -1.375 RESID 33 (K): CB 32.700 32.700 31.685 1.015 RESID 33 (K): H 7.956 7.956 8.368 -0.412 RESID 34 (S): N 112.323 112.323 112.323 0.000 RESID 34 (S): HA 4.138 4.138 4.337 -0.199 RESID 34 (S): C 175.141 175.141 175.324 -0.183 RESID 34 (S): CA 59.160 59.160 60.547 -1.387 RESID 34 (S): CB 62.820 62.820 63.013 -0.193 RESID 34 (S): H 8.139 8.139 8.428 -0.289 RESID 35 (E): N 120.171 120.171 119.049 1.122 RESID 35 (E): HA 4.251 4.251 4.232 0.019 RESID 35 (E): C 176.796 176.796 176.426 0.370 RESID 35 (E): CA 56.589 56.589 57.105 -0.516 RESID 35 (E): CB 30.584 30.584 29.772 0.812 RESID 35 (E): H 7.750 7.750 7.200 0.550 RESID 36 (A): N 122.364 122.364 121.813 0.551 RESID 36 (A): HA 4.272 4.272 4.538 -0.266 RESID 36 (A): C 177.942 177.942 178.105 -0.163 RESID 36 (A): CA 52.881 52.881 53.516 -0.635 RESID 36 (A): CB 20.587 20.587 20.458 0.129 RESID 36 (A): H 8.216 8.216 7.325 0.891 RESID 37 (E): N 117.040 117.040 118.871 -1.831 RESID 37 (E): HA 4.353 4.353 4.529 -0.176 RESID 37 (E): C 176.592 176.592 175.734 0.858 RESID 37 (E): CA 56.475 56.475 54.592 1.883 RESID 37 (E): CB 30.170 30.170 30.489 -0.319 RESID 37 (E): H 8.161 8.161 7.876 0.285 RESID 38 (Q): N 120.895 120.895 119.714 1.181 RESID 38 (Q): HA 4.254 4.254 4.411 -0.157 RESID 38 (Q): C 175.615 175.615 175.720 -0.105 RESID 38 (Q): CA 55.689 55.689 55.019 0.670 RESID 38 (Q): CB 29.560 29.560 29.503 0.057 RESID 38 (Q): H 8.262 8.262 8.574 -0.312 RESID 39 (K): N 122.996 122.996 125.262 -2.266 RESID 39 (K): HA 4.296 4.296 4.323 -0.027 RESID 39 (K): C 176.240 176.240 176.600 -0.360 RESID 39 (K): CA 55.795 55.795 55.646 0.149 RESID 39 (K): CB 32.981 32.981 31.533 1.448 RESID 39 (K): H 8.416 8.416 8.602 -0.186 RESID 40 (L): N 123.709 123.709 125.028 -1.319 RESID 40 (L): HA 4.575 4.575 4.578 -0.003 RESID 40 (L): CA 52.786 52.786 52.282 0.503 RESID 40 (L): CB 41.468 41.468 40.577 0.891 RESID 40 (L): H 8.292 8.292 8.101 0.191 RESID 41 (P): HA 4.348 4.348 4.373 -0.025 RESID 41 (P): CA 61.562 61.562 62.855 -1.294 RESID 41 (P): CB 32.340 32.340 31.240 1.100 N HA C CA CB H RESID 8 (E): 0.159 0.187 -1.014 -0.958 1.248 0.780 RESID 9 (D): -0.512 0.335 -0.571 -0.725 0.673 0.419 RESID 10 (W): -5.404 0.396 -1.384 -2.008 2.008 0.603 RESID 11 (L): -4.386 -0.244 -1.020 -0.232 1.129 0.540 RESID 12 (C): 0.707 -0.067 1.847 0.273 1.799 0.156 RESID 13 (N): 4.172 -0.095 -0.362 0.161 0.251 0.264 RESID 14 (K): 0.153 -0.036 -0.066 -0.900 -0.219 1.068 RESID 15 (C): 3.980 0.125 ----- ----- 5.252 0.962 RESID 16 (G): -1.054 ----- ----- 1.035 ----- -0.398 RESID 17 (V): 6.744 -0.041 ----- 0.282 0.285 1.183 RESID 18 (Q): -3.948 0.056 -0.685 0.356 0.377 -0.439 RESID 19 (N): -1.292 -0.276 -0.727 -0.215 4.292 1.292 RESID 20 (F): -2.112 0.086 1.191 0.469 2.321 -0.626 RESID 21 (K): 5.324 0.179 0.065 0.962 1.805 1.013 RESID 22 (R): -3.258 -0.279 0.009 0.541 -1.591 -0.716 RESID 23 (R): -2.660 -0.160 -0.274 1.433 0.235 0.462 RESID 24 (E): -2.969 0.159 0.012 -1.833 0.665 -0.186 RESID 25 (K): 0.250 -0.207 -1.232 -0.275 -0.429 0.013 RESID 26 (C): 5.023 -0.371 2.604 -1.695 3.002 0.046 RESID 27 (F): 6.762 -0.105 -1.010 0.462 0.418 0.514 RESID 28 (K): 9.461 -0.234 1.166 0.731 1.759 1.080 RESID 29 (C): -2.689 -0.016 2.642 0.469 4.277 -0.068 RESID 30 (G): 0.683 ----- ----- 0.535 ----- -0.069 RESID 31 (V): 2.707 -0.132 ----- 3.526 -2.563 0.175 RESID 32 (P): ----- 0.292 -0.175 -0.284 0.529 ----- RESID 33 (K): -2.307 0.672 -1.129 -1.375 1.015 -0.412 RESID 34 (S): 0.000 -0.199 -0.183 -1.387 -0.193 -0.289 RESID 35 (E): 1.122 0.019 0.370 -0.516 0.812 0.550 RESID 36 (A): 0.551 -0.266 -0.163 -0.635 0.129 0.891 RESID 37 (E): -1.831 -0.176 0.858 1.883 -0.319 0.285 RESID 38 (Q): 1.181 -0.157 -0.105 0.670 0.057 -0.312 RESID 39 (K): -2.266 -0.027 -0.360 0.149 1.448 -0.186 RESID 40 (L): -1.319 -0.003 ----- 0.503 0.891 0.191 RESID 41 (P): ----- -0.025 ----- -1.294 1.100 ----- DATA CS_STAT_INFO N RMS: 3.498 ppm Count: 33 Average Difference: -0.394 +/- 3.530 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 32 Average Difference: 0.019 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 27 Average Difference: -0.011 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 33 Average Difference: -0.003 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 2.263 ppm Count: 33 Average Difference: -0.755 +/- 2.167 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 33 Average Difference: -0.272 +/- 0.555 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 7 (N): N 121.300 121.300 119.494 1.806 RESID 7 (N): CB 30.000 30.000 39.086 -9.086 RESID 7 (N): H 8.535 8.535 7.927 0.608 RESID 8 (E): N 119.801 119.801 121.206 -1.405 RESID 8 (E): HA 4.440 4.440 4.380 0.060 RESID 8 (E): C 175.693 175.693 175.689 0.004 RESID 8 (E): CA 55.855 55.855 55.212 0.643 RESID 8 (E): CB 31.029 31.029 29.882 1.147 RESID 8 (E): H 8.372 8.372 8.604 -0.232 RESID 9 (D): N 120.567 120.567 118.551 2.016 RESID 9 (D): HA 4.727 4.727 4.493 0.234 RESID 9 (D): C 175.618 175.618 175.738 -0.120 RESID 9 (D): CA 54.857 54.857 53.849 1.008 RESID 9 (D): CB 41.330 41.330 41.135 0.195 RESID 9 (D): H 8.158 8.158 8.004 0.154 RESID 10 (W): N 116.757 116.757 117.027 -0.270 RESID 10 (W): HA 5.014 5.014 4.873 0.141 RESID 10 (W): C 173.732 173.732 174.660 -0.928 RESID 10 (W): CA 54.037 54.037 55.319 -1.282 RESID 10 (W): CB 31.370 31.370 30.016 1.354 RESID 10 (W): H 8.476 8.476 7.600 0.876 RESID 11 (L): N 122.486 122.486 126.585 -4.099 RESID 11 (L): HA 4.519 4.519 4.486 0.033 RESID 11 (L): C 176.547 176.547 176.696 -0.149 RESID 11 (L): CA 53.317 53.317 54.146 -0.829 RESID 11 (L): CB 43.660 43.660 41.792 1.868 RESID 11 (L): H 8.810 8.810 8.342 0.468 RESID 12 (C): N 126.739 126.739 124.562 2.177 RESID 12 (C): HA 4.587 4.587 4.611 -0.024 RESID 12 (C): C 177.636 177.636 175.980 1.656 RESID 12 (C): CA 59.506 59.506 59.776 -0.270 RESID 12 (C): CB 31.330 31.330 29.543 1.787 RESID 12 (C): H 8.574 8.574 8.151 0.423 RESID 13 (N): N 127.516 127.516 121.999 5.517 RESID 13 (N): HA 4.534 4.534 4.765 -0.231 RESID 13 (N): C 175.471 175.471 175.904 -0.433 RESID 13 (N): CA 54.972 54.972 54.941 0.031 RESID 13 (N): CB 38.776 38.776 39.173 -0.397 RESID 13 (N): H 9.229 9.229 8.961 0.268 RESID 14 (K): N 120.919 120.919 120.178 0.741 RESID 14 (K): HA 4.359 4.359 4.329 0.030 RESID 14 (K): C 178.199 178.199 178.113 0.086 RESID 14 (K): CA 57.428 57.428 58.527 -1.099 RESID 14 (K): CB 32.706 32.706 32.923 -0.217 RESID 14 (K): H 9.274 9.274 8.292 0.982 RESID 15 (C): N 119.236 119.236 113.589 5.647 RESID 15 (C): HA 4.722 4.722 4.701 0.021 RESID 15 (C): CB 32.353 32.353 28.182 4.171 RESID 15 (C): H 9.014 9.014 8.263 0.751 RESID 16 (G): N 110.235 110.235 110.886 -0.651 RESID 16 (G): CA 46.295 46.295 45.163 1.132 RESID 16 (G): H 7.817 7.817 8.102 -0.285 RESID 17 (V): N 121.337 121.337 115.610 5.727 RESID 17 (V): HA 4.250 4.250 4.317 -0.067 RESID 17 (V): CA 61.124 61.124 60.432 0.692 RESID 17 (V): CB 33.392 33.392 33.259 0.133 RESID 17 (V): H 8.220 8.220 7.258 0.962 RESID 18 (Q): N 121.310 121.310 124.484 -3.174 RESID 18 (Q): HA 4.353 4.353 4.510 -0.157 RESID 18 (Q): C 174.823 174.823 174.787 0.036 RESID 18 (Q): CA 55.308 55.308 54.919 0.389 RESID 18 (Q): CB 29.505 29.505 29.276 0.229 RESID 18 (Q): H 8.218 8.218 8.621 -0.403 RESID 19 (N): N 122.482 122.482 122.937 -0.455 RESID 19 (N): HA 4.490 4.490 4.837 -0.347 RESID 19 (N): C 173.360 173.360 173.637 -0.277 RESID 19 (N): CA 52.058 52.058 51.678 0.379 RESID 19 (N): CB 43.372 43.372 39.498 3.874 RESID 19 (N): H 9.041 9.041 8.289 0.752 RESID 20 (F): N 117.484 117.484 119.026 -1.542 RESID 20 (F): HA 4.658 4.658 4.565 0.093 RESID 20 (F): C 176.810 176.810 176.383 0.427 RESID 20 (F): CA 56.786 56.786 56.538 0.248 RESID 20 (F): CB 40.003 40.003 38.949 1.054 RESID 20 (F): H 7.846 7.846 8.451 -0.605 RESID 21 (K): N 120.464 120.464 119.615 0.849 RESID 21 (K): HA 4.128 4.128 3.885 0.243 RESID 21 (K): C 176.254 176.254 176.629 -0.375 RESID 21 (K): CA 58.878 58.878 58.867 0.011 RESID 21 (K): CB 32.334 32.334 31.231 1.103 RESID 21 (K): H 8.516 8.516 8.083 0.433 RESID 22 (R): N 112.820 112.820 120.931 -8.111 RESID 22 (R): HA 4.229 4.229 4.409 -0.180 RESID 22 (R): C 176.851 176.851 176.002 0.849 RESID 22 (R): CA 56.426 56.426 55.417 1.009 RESID 22 (R): CB 29.732 29.732 28.294 1.438 RESID 22 (R): H 7.125 7.125 7.753 -0.628 RESID 23 (R): N 119.307 119.307 121.426 -2.119 RESID 23 (R): HA 4.382 4.382 4.858 -0.476 RESID 23 (R): C 177.143 177.143 176.161 0.982 RESID 23 (R): CA 57.037 57.037 54.926 2.111 RESID 23 (R): CB 30.944 30.944 31.876 -0.932 RESID 23 (R): H 8.349 8.349 8.192 0.157 RESID 24 (E): N 120.195 120.195 124.645 -4.450 RESID 24 (E): HA 4.264 4.264 4.021 0.243 RESID 24 (E): C 176.371 176.371 175.951 0.420 RESID 24 (E): CA 56.975 56.975 59.562 -2.587 RESID 24 (E): CB 30.819 30.819 30.281 0.538 RESID 24 (E): H 8.967 8.967 9.051 -0.084 RESID 25 (K): N 116.632 116.632 115.881 0.751 RESID 25 (K): HA 4.906 4.906 5.295 -0.389 RESID 25 (K): C 174.820 174.820 175.701 -0.881 RESID 25 (K): CA 54.064 54.064 54.285 -0.221 RESID 25 (K): CB 35.743 35.743 36.392 -0.649 RESID 25 (K): H 7.862 7.862 7.827 0.035 RESID 26 (C): N 124.535 124.535 119.212 5.323 RESID 26 (C): HA 4.181 4.181 4.437 -0.256 RESID 26 (C): C 178.895 178.895 176.280 2.615 RESID 26 (C): CA 59.174 59.174 61.248 -2.074 RESID 26 (C): CB 30.942 30.942 28.163 2.779 RESID 26 (C): H 8.678 8.678 8.505 0.173 RESID 27 (F): N 129.286 129.286 121.946 7.340 RESID 27 (F): HA 4.350 4.350 4.364 -0.014 RESID 27 (F): C 174.408 174.408 175.655 -1.247 RESID 27 (F): CA 59.726 59.726 59.960 -0.234 RESID 27 (F): CB 38.424 38.424 38.311 0.113 RESID 27 (F): H 9.344 9.344 8.929 0.415 RESID 28 (K): N 124.525 124.525 115.525 9.000 RESID 28 (K): HA 4.063 4.063 4.266 -0.203 RESID 28 (K): C 177.362 177.362 176.565 0.797 RESID 28 (K): CA 57.244 57.244 56.287 0.957 RESID 28 (K): CB 33.310 33.310 31.662 1.648 RESID 28 (K): H 8.765 8.765 7.593 1.172 RESID 29 (C): N 117.596 117.596 119.845 -2.249 RESID 29 (C): HA 4.797 4.797 4.568 0.229 RESID 29 (C): C 177.501 177.501 175.602 1.899 RESID 29 (C): CA 58.921 58.921 60.069 -1.148 RESID 29 (C): CB 32.088 32.088 27.475 4.613 RESID 29 (C): H 8.357 8.357 8.316 0.041 RESID 30 (G): N 110.623 110.623 107.750 2.873 RESID 30 (G): CA 46.135 46.135 44.691 1.444 RESID 30 (G): H 7.519 7.519 8.329 -0.810 RESID 31 (V): N 122.592 122.592 120.804 1.788 RESID 31 (V): HA 4.348 4.348 4.243 0.105 RESID 31 (V): CA 61.591 61.591 59.721 1.870 RESID 31 (V): CB 32.238 32.238 33.496 -1.258 RESID 31 (V): H 8.120 8.120 7.930 0.190 RESID 32 (P): HA 4.650 4.650 4.591 0.059 RESID 32 (P): C 176.413 176.413 177.443 -1.030 RESID 32 (P): CA 62.772 62.772 62.536 0.236 RESID 32 (P): CB 32.650 32.650 32.445 0.205 RESID 33 (K): N 122.957 122.957 123.151 -0.194 RESID 33 (K): HA 3.109 3.109 2.720 0.389 RESID 33 (K): C 176.726 176.726 177.717 -0.991 RESID 33 (K): CA 58.359 58.359 59.272 -0.913 RESID 33 (K): CB 32.700 32.700 31.707 0.993 RESID 33 (K): H 7.956 7.956 8.414 -0.458 RESID 34 (S): N 112.323 112.323 111.901 0.422 RESID 34 (S): HA 4.138 4.138 4.103 0.035 RESID 34 (S): C 175.141 175.141 175.045 0.096 RESID 34 (S): CA 59.160 59.160 60.352 -1.192 RESID 34 (S): CB 62.820 62.820 62.639 0.181 RESID 34 (S): H 8.139 8.139 8.430 -0.291 RESID 35 (E): N 120.171 120.171 118.559 1.612 RESID 35 (E): HA 4.251 4.251 4.288 -0.037 RESID 35 (E): C 176.796 176.796 176.151 0.645 RESID 35 (E): CA 56.589 56.589 56.048 0.541 RESID 35 (E): CB 30.584 30.584 29.966 0.618 RESID 35 (E): H 7.750 7.750 7.470 0.280 RESID 36 (A): N 122.364 122.364 121.165 1.199 RESID 36 (A): HA 4.272 4.272 4.561 -0.289 RESID 36 (A): C 177.942 177.942 177.398 0.544 RESID 36 (A): CA 52.881 52.881 52.273 0.609 RESID 36 (A): CB 20.587 20.587 20.760 -0.173 RESID 36 (A): H 8.216 8.216 7.488 0.728 RESID 37 (E): N 117.040 117.040 119.864 -2.824 RESID 37 (E): HA 4.353 4.353 4.387 -0.034 RESID 37 (E): C 176.592 176.592 176.303 0.289 RESID 37 (E): CA 56.475 56.475 56.093 0.382 RESID 37 (E): CB 30.170 30.170 30.736 -0.566 RESID 37 (E): H 8.161 8.161 7.935 0.226 RESID 38 (Q): N 120.895 120.895 120.160 0.735 RESID 38 (Q): HA 4.254 4.254 4.264 -0.010 RESID 38 (Q): C 175.615 175.615 175.742 -0.127 RESID 38 (Q): CA 55.689 55.689 56.114 -0.425 RESID 38 (Q): CB 29.560 29.560 29.016 0.544 RESID 38 (Q): H 8.262 8.262 8.407 -0.145 RESID 39 (K): N 122.996 122.996 121.640 1.356 RESID 39 (K): HA 4.296 4.296 4.202 0.094 RESID 39 (K): C 176.240 176.240 175.715 0.525 RESID 39 (K): CA 55.795 55.795 56.507 -0.712 RESID 39 (K): CB 32.981 32.981 32.531 0.450 RESID 39 (K): H 8.416 8.416 8.413 0.003 RESID 40 (L): N 123.709 123.709 122.855 0.854 RESID 40 (L): HA 4.575 4.575 4.776 -0.201 RESID 40 (L): CA 52.786 52.786 51.382 1.404 RESID 40 (L): CB 41.468 41.468 42.820 -1.352 RESID 40 (L): H 8.292 8.292 8.139 0.153 RESID 41 (P): HA 4.348 4.348 4.494 -0.146 RESID 41 (P): CA 61.562 61.562 64.067 -2.505 RESID 41 (P): CB 32.340 32.340 31.702 0.638 N HA C CA CB H RESID 8 (E): -1.405 0.060 0.004 0.643 1.147 -0.232 RESID 9 (D): 2.016 0.234 -0.120 1.008 0.195 0.154 RESID 10 (W): -0.270 0.141 -0.928 -1.282 1.354 0.876 RESID 11 (L): -4.099 0.033 -0.149 -0.829 1.868 0.468 RESID 12 (C): 2.177 -0.024 1.656 -0.270 1.787 0.423 RESID 13 (N): 5.517 -0.231 -0.433 0.031 -0.397 0.268 RESID 14 (K): 0.741 0.030 0.086 -1.099 -0.217 0.982 RESID 15 (C): 5.647 0.021 ----- ----- 4.171 0.751 RESID 16 (G): -0.651 ----- ----- 1.132 ----- -0.285 RESID 17 (V): 5.727 -0.067 ----- 0.692 0.133 0.962 RESID 18 (Q): -3.174 -0.157 0.036 0.389 0.229 -0.403 RESID 19 (N): -0.455 -0.347 -0.277 0.379 3.874 0.752 RESID 20 (F): -1.542 0.093 0.427 0.248 1.054 -0.605 RESID 21 (K): 0.849 0.243 -0.375 0.011 1.103 0.433 RESID 22 (R): -8.111 -0.180 0.849 1.009 1.438 -0.628 RESID 23 (R): -2.119 -0.476 0.982 2.111 -0.932 0.157 RESID 24 (E): -4.450 0.243 0.420 -2.587 0.538 -0.084 RESID 25 (K): 0.751 -0.389 -0.881 -0.221 -0.649 0.035 RESID 26 (C): 5.323 -0.256 2.615 -2.074 2.779 0.173 RESID 27 (F): 7.340 -0.014 -1.247 -0.234 0.113 0.415 RESID 28 (K): 9.000 -0.203 0.797 0.957 1.648 1.172 RESID 29 (C): -2.249 0.229 1.899 -1.148 4.613 0.041 RESID 30 (G): 2.873 ----- ----- 1.444 ----- -0.810 RESID 31 (V): 1.788 0.105 ----- 1.870 -1.258 0.190 RESID 32 (P): ----- 0.059 -1.030 0.236 0.205 ----- RESID 33 (K): -0.194 0.389 -0.991 -0.913 0.993 -0.458 RESID 34 (S): 0.422 0.035 0.096 -1.192 0.181 -0.291 RESID 35 (E): 1.612 -0.037 0.645 0.541 0.618 0.280 RESID 36 (A): 1.199 -0.289 0.544 0.609 -0.173 0.728 RESID 37 (E): -2.824 -0.034 0.289 0.382 -0.566 0.226 RESID 38 (Q): 0.735 -0.010 -0.127 -0.425 0.544 -0.145 RESID 39 (K): 1.356 0.094 0.525 -0.712 0.450 0.003 RESID 40 (L): 0.854 -0.201 ----- 1.404 -1.352 0.153 RESID 41 (P): ----- -0.146 ----- -2.505 0.638 ----- DATA CS_STAT_INFO N RMS: 3.593 ppm Count: 33 Average Difference: -0.794 +/- 3.559 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 32 Average Difference: 0.033 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 27 Average Difference: -0.197 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 33 Average Difference: 0.012 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 2.262 ppm Count: 33 Average Difference: -0.516 +/- 2.237 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 33 Average Difference: -0.191 +/- 0.500 ppm