For BMRB entry 17489: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 12 (N): N 119.980 119.980 119.398 0.582 RESID 12 (N): HA 4.692 4.692 4.892 -0.200 RESID 12 (N): CA 53.862 53.862 53.605 0.258 RESID 12 (N): H 8.406 8.406 8.948 -0.542 RESID 13 (T): N 112.320 112.320 115.760 -3.440 RESID 13 (T): HA 4.435 4.435 4.526 -0.091 RESID 13 (T): C 174.968 174.968 174.318 0.650 RESID 13 (T): CA 61.114 61.114 61.337 -0.224 RESID 13 (T): H 7.868 7.868 7.922 -0.054 RESID 14 (K): N 122.764 122.764 125.872 -3.108 RESID 14 (K): HA 4.220 4.220 3.860 0.360 RESID 14 (K): C 177.768 177.768 178.294 -0.526 RESID 14 (K): CA 58.108 58.108 60.769 -2.661 RESID 14 (K): H 9.495 9.495 8.860 0.635 RESID 15 (E): N 120.850 120.850 119.210 1.640 RESID 15 (E): HA 4.122 4.122 3.961 0.161 RESID 15 (E): C 177.989 177.989 178.626 -0.637 RESID 15 (E): CA 58.487 58.487 59.521 -1.034 RESID 15 (E): H 8.304 8.304 8.653 -0.349 RESID 16 (E): N 121.042 121.042 118.661 2.381 RESID 16 (E): HA 4.195 4.195 3.628 0.567 RESID 16 (E): C 177.809 177.809 177.937 -0.128 RESID 16 (E): CA 58.063 58.063 58.184 -0.121 RESID 16 (E): H 8.165 8.165 8.222 -0.057 RESID 17 (A): N 123.692 123.692 122.207 1.485 RESID 17 (A): HA 3.857 3.857 3.687 0.170 RESID 17 (A): C 178.494 178.494 178.994 -0.500 RESID 17 (A): CA 54.016 54.016 54.834 -0.818 RESID 17 (A): H 7.929 7.929 7.873 0.056 RESID 18 (K): N 119.118 119.118 117.738 1.380 RESID 18 (K): HA 4.063 4.063 3.786 0.277 RESID 18 (K): C 178.031 178.031 178.859 -0.828 RESID 18 (K): CA 58.710 58.710 59.628 -0.918 RESID 18 (K): H 7.962 7.962 7.762 0.200 RESID 19 (Q): N 119.841 119.841 119.112 0.729 RESID 19 (Q): C 176.953 176.953 178.029 -1.076 RESID 19 (Q): CA 57.371 57.371 58.451 -1.080 RESID 19 (Q): H 7.999 7.999 7.698 0.301 RESID 20 (A): N 123.397 123.397 122.214 1.183 RESID 20 (A): HA 4.185 4.185 4.397 -0.212 RESID 20 (A): C 178.456 178.456 179.757 -1.301 RESID 20 (A): CA 54.148 54.148 54.768 -0.620 RESID 20 (A): H 8.007 8.007 7.642 0.365 RESID 21 (F): N 119.266 119.266 117.609 1.657 RESID 21 (F): HA 4.327 4.327 4.112 0.215 RESID 21 (F): C 176.183 176.183 178.329 -2.146 RESID 21 (F): CA 59.670 59.670 59.459 0.211 RESID 21 (F): H 8.049 8.049 7.936 0.113 RESID 22 (K): N 120.665 120.665 119.571 1.094 RESID 22 (K): HA 3.990 3.990 3.988 0.002 RESID 22 (K): C 178.052 178.052 179.109 -1.057 RESID 22 (K): CA 58.903 58.903 60.076 -1.173 RESID 22 (K): H 7.912 7.912 8.391 -0.479 RESID 23 (E): N 120.435 120.435 119.343 1.092 RESID 23 (E): HA 4.132 4.132 3.993 0.139 RESID 23 (E): C 177.367 177.367 178.862 -1.495 RESID 23 (E): CA 58.106 58.106 59.566 -1.460 RESID 23 (E): H 8.073 8.073 8.105 -0.032 RESID 24 (A): N 123.786 123.786 122.367 1.419 RESID 24 (A): HA 4.099 4.099 3.833 0.266 RESID 24 (A): C 178.713 178.713 179.462 -0.749 RESID 24 (A): CA 54.248 54.248 54.700 -0.452 RESID 24 (A): H 8.057 8.057 7.907 0.150 RESID 25 (L): N 119.319 119.319 119.331 -0.012 RESID 25 (L): C 178.595 178.595 178.980 -0.385 RESID 25 (L): H 7.892 7.892 8.250 -0.358 RESID 26 (K): N 120.783 120.783 119.422 1.361 RESID 26 (K): HA 4.374 4.374 3.977 0.397 RESID 26 (K): C 177.655 177.655 179.645 -1.990 RESID 26 (K): CA 58.024 58.024 59.995 -1.971 RESID 26 (K): H 7.803 7.803 8.106 -0.303 RESID 27 (E): N 120.184 120.184 119.718 0.466 RESID 27 (E): HA 4.212 4.212 4.175 0.037 RESID 27 (E): C 176.628 176.628 178.057 -1.429 RESID 27 (E): CA 57.339 57.339 58.676 -1.337 RESID 27 (E): H 8.016 8.016 7.832 0.184 RESID 28 (K): N 119.854 119.854 116.369 3.485 RESID 28 (K): HA 4.265 4.265 4.415 -0.150 RESID 28 (K): C 176.019 176.019 175.757 0.262 RESID 28 (K): CA 55.918 55.918 54.822 1.096 RESID 28 (K): H 8.101 8.101 7.721 0.380 RESID 29 (R): N 120.694 120.694 117.214 3.480 RESID 29 (R): HA 4.252 4.252 3.938 0.314 RESID 29 (R): C 176.036 176.036 175.885 0.151 RESID 29 (R): CA 56.321 56.321 56.806 -0.485 RESID 29 (R): H 8.170 8.170 7.662 0.508 RESID 30 (V): N 121.196 121.196 120.490 0.706 RESID 30 (V): H 7.961 7.961 7.916 0.045 RESID 31 (P): HA 4.416 4.416 4.449 -0.033 RESID 31 (P): C 177.177 177.177 177.597 -0.420 RESID 31 (P): CA 62.849 62.849 63.007 -0.158 RESID 32 (S): N 116.064 116.064 117.460 -1.396 RESID 32 (S): HA 4.322 4.322 4.209 0.113 RESID 32 (S): C 174.622 174.622 174.709 -0.087 RESID 32 (S): CA 59.338 59.338 60.865 -1.527 RESID 32 (S): H 8.399 8.399 8.711 -0.312 RESID 33 (N): N 119.120 119.120 118.753 0.367 RESID 33 (N): HA 4.705 4.705 4.795 -0.090 RESID 33 (N): C 175.221 175.221 174.611 0.610 RESID 33 (N): CA 52.789 52.789 53.015 -0.226 RESID 33 (N): H 8.235 8.235 8.025 0.210 RESID 34 (A): N 123.533 123.533 123.099 0.434 RESID 34 (A): HA 4.289 4.289 4.562 -0.273 RESID 34 (A): C 178.235 178.235 177.505 0.730 RESID 34 (A): CA 52.847 52.847 51.544 1.303 RESID 34 (A): H 7.948 7.948 7.399 0.549 RESID 35 (S): N 115.510 115.510 119.100 -3.590 RESID 35 (S): HA 4.535 4.535 4.605 -0.070 RESID 35 (S): C 175.129 175.129 175.503 -0.374 RESID 35 (S): CA 57.986 57.986 57.077 0.909 RESID 35 (S): H 8.255 8.255 8.398 -0.143 RESID 36 (W): N 123.351 123.351 124.627 -1.276 RESID 36 (W): HA 4.313 4.313 4.339 -0.026 RESID 36 (W): C 177.081 177.081 177.579 -0.498 RESID 36 (W): CA 59.360 59.360 61.194 -1.834 RESID 36 (W): H 8.083 8.083 9.122 -1.039 RESID 37 (E): N 119.014 119.014 118.608 0.406 RESID 37 (E): HA 3.700 3.700 3.812 -0.112 RESID 37 (E): C 178.317 178.317 178.526 -0.209 RESID 37 (E): CA 59.332 59.332 60.009 -0.677 RESID 37 (E): H 8.070 8.070 8.665 -0.595 RESID 38 (Q): N 118.887 118.887 118.458 0.429 RESID 38 (Q): HA 4.101 4.101 3.988 0.113 RESID 38 (Q): C 177.593 177.593 178.544 -0.951 RESID 38 (Q): H 7.822 7.822 7.654 0.168 RESID 39 (A): N 122.732 122.732 122.311 0.421 RESID 39 (A): HA 4.056 4.056 3.877 0.179 RESID 39 (A): C 179.122 179.122 179.294 -0.172 RESID 39 (A): CA 54.470 54.470 54.908 -0.438 RESID 39 (A): H 8.118 8.118 8.005 0.113 RESID 40 (M): N 116.548 116.548 116.411 0.137 RESID 40 (M): HA 4.116 4.116 3.837 0.279 RESID 40 (M): C 177.425 177.425 178.319 -0.894 RESID 40 (M): CA 56.856 56.856 56.258 0.598 RESID 40 (M): H 8.003 8.003 7.657 0.346 RESID 41 (K): N 119.136 119.136 118.656 0.480 RESID 41 (K): HA 4.035 4.035 3.916 0.119 RESID 41 (K): C 177.546 177.546 178.832 -1.286 RESID 41 (K): CA 58.454 58.454 59.602 -1.148 RESID 42 (M): N 117.901 117.901 115.781 2.120 RESID 42 (M): HA 4.309 4.309 4.223 0.086 RESID 42 (M): C 177.178 177.178 177.720 -0.542 RESID 42 (M): CA 57.094 57.094 57.016 0.078 RESID 42 (M): H 7.732 7.732 7.351 0.381 RESID 43 (I): N 119.588 119.588 112.376 7.212 RESID 43 (I): HA 4.054 4.054 4.382 -0.328 RESID 43 (I): C 176.560 176.560 176.795 -0.235 RESID 43 (I): H 7.766 7.766 7.521 0.245 RESID 44 (I): N 120.275 120.275 120.746 -0.471 RESID 44 (I): C 176.056 176.056 177.175 -1.119 RESID 44 (I): H 7.899 7.899 7.906 -0.007 RESID 45 (N): N 119.135 119.135 117.309 1.826 RESID 45 (N): HA 4.711 4.711 4.639 0.072 RESID 45 (N): CA 53.323 53.323 54.685 -1.362 RESID 45 (N): H 7.900 7.900 7.777 0.122 RESID 46 (D): N 122.730 122.730 119.968 2.762 RESID 46 (D): HA 4.997 4.997 5.098 -0.101 RESID 46 (D): CA 51.864 51.864 50.748 1.116 RESID 46 (D): H 7.854 7.854 7.755 0.099 RESID 47 (P): HA 4.420 4.420 4.254 0.166 RESID 47 (P): C 178.053 178.053 178.645 -0.592 RESID 47 (P): CA 64.209 64.209 64.729 -0.520 RESID 48 (R): N 118.377 118.377 117.643 0.734 RESID 48 (R): HA 4.061 4.061 3.974 0.087 RESID 48 (R): C 177.487 177.487 177.227 0.260 RESID 48 (R): CA 57.229 57.229 58.523 -1.294 RESID 48 (R): H 8.341 8.341 8.224 0.117 RESID 49 (Y): N 117.876 117.876 116.206 1.670 RESID 49 (Y): HA 4.604 4.604 4.832 -0.228 RESID 49 (Y): C 176.515 176.515 175.424 1.091 RESID 49 (Y): CA 58.172 58.172 56.339 1.833 RESID 49 (Y): H 7.706 7.706 7.994 -0.288 RESID 50 (S): N 115.731 115.731 117.320 -1.589 RESID 50 (S): HA 4.275 4.275 4.158 0.117 RESID 50 (S): C 175.374 175.374 176.153 -0.779 RESID 50 (S): CA 60.656 60.656 61.615 -0.959 RESID 50 (S): H 7.865 7.865 7.800 0.065 RESID 51 (A): N 124.648 124.648 123.821 0.827 RESID 51 (A): HA 4.240 4.240 4.225 0.015 RESID 51 (A): C 178.939 178.939 179.529 -0.590 RESID 51 (A): CA 53.898 53.898 54.627 -0.729 RESID 51 (A): H 8.236 8.236 8.499 -0.263 RESID 52 (L): N 118.847 118.847 119.151 -0.304 RESID 52 (L): C 178.032 178.032 178.971 -0.939 RESID 52 (L): H 7.863 7.863 7.877 -0.014 RESID 53 (A): N 122.637 122.637 122.895 -0.258 RESID 53 (A): HA 4.187 4.187 3.917 0.270 RESID 53 (A): C 178.553 178.553 179.765 -1.212 RESID 53 (A): CA 53.690 53.690 55.236 -1.546 RESID 53 (A): H 7.812 7.812 8.419 -0.607 RESID 54 (K): N 118.359 118.359 118.420 -0.061 RESID 54 (K): HA 4.230 4.230 4.115 0.115 RESID 54 (K): C 177.462 177.462 178.661 -1.199 RESID 54 (K): CA 56.909 56.909 59.117 -2.208 RESID 54 (K): H 7.829 7.829 7.915 -0.086 RESID 55 (L): N 121.619 121.619 121.789 -0.170 RESID 55 (L): C 177.949 177.949 178.120 -0.171 RESID 55 (L): H 7.740 7.740 8.106 -0.366 RESID 56 (S): N 115.311 115.311 113.503 1.808 RESID 56 (S): HA 4.233 4.233 4.458 -0.225 RESID 56 (S): CA 59.078 59.078 61.439 -2.361 RESID 56 (S): H 7.965 7.965 8.302 -0.337 RESID 57 (E): N 122.414 122.414 120.725 1.689 RESID 57 (E): CA 56.682 56.682 57.602 -0.921 RESID 57 (E): H 8.059 8.059 7.835 0.224 RESID 58 (K): N 121.832 121.832 118.236 3.596 RESID 58 (K): C 176.820 176.820 177.131 -0.311 RESID 58 (K): CA 56.768 56.768 58.289 -1.522 RESID 58 (K): H 8.097 8.097 7.885 0.212 N HA C CA CB H RESID 13 (T): -3.440 -0.091 0.650 -0.224 ----- -0.054 RESID 14 (K): -3.108 0.360 -0.526 -2.661 ----- 0.635 RESID 15 (E): 1.640 0.161 -0.637 -1.034 ----- -0.349 RESID 16 (E): 2.381 0.567 -0.128 -0.121 ----- -0.057 RESID 17 (A): 1.485 0.170 -0.500 -0.818 ----- 0.056 RESID 18 (K): 1.380 0.277 -0.828 -0.918 ----- 0.200 RESID 19 (Q): 0.729 ----- -1.076 -1.080 ----- 0.301 RESID 20 (A): 1.183 -0.212 -1.301 -0.620 ----- 0.365 RESID 21 (F): 1.657 0.215 -2.146 0.211 ----- 0.113 RESID 22 (K): 1.094 0.002 -1.057 -1.173 ----- -0.479 RESID 23 (E): 1.092 0.139 -1.495 -1.460 ----- -0.032 RESID 24 (A): 1.419 0.266 -0.749 -0.452 ----- 0.150 RESID 25 (L): -0.012 ----- -0.385 ----- ----- -0.358 RESID 26 (K): 1.361 0.397 -1.990 -1.971 ----- -0.303 RESID 27 (E): 0.466 0.037 -1.429 -1.337 ----- 0.184 RESID 28 (K): 3.485 -0.150 0.262 1.096 ----- 0.380 RESID 29 (R): 3.480 0.314 0.151 -0.485 ----- 0.508 RESID 30 (V): 0.706 ----- ----- ----- ----- 0.045 RESID 31 (P): ----- -0.033 -0.420 -0.158 ----- ----- RESID 32 (S): -1.396 0.113 -0.087 -1.527 ----- -0.312 RESID 33 (N): 0.367 -0.090 0.610 -0.226 ----- 0.210 RESID 34 (A): 0.434 -0.273 0.730 1.303 ----- 0.549 RESID 35 (S): -3.590 -0.070 -0.374 0.909 ----- -0.143 RESID 36 (W): -1.276 -0.026 -0.498 -1.834 ----- -1.039 RESID 37 (E): 0.406 -0.112 -0.209 -0.677 ----- -0.595 RESID 38 (Q): 0.429 0.113 -0.951 ----- ----- 0.168 RESID 39 (A): 0.421 0.179 -0.172 -0.438 ----- 0.113 RESID 40 (M): 0.137 0.279 -0.894 0.598 ----- 0.346 RESID 41 (K): 0.480 0.119 -1.286 -1.148 ----- ----- RESID 42 (M): 2.120 0.086 -0.542 0.078 ----- 0.381 RESID 43 (I): 7.212 -0.328 -0.235 ----- ----- 0.245 RESID 44 (I): -0.471 ----- -1.119 ----- ----- -0.007 RESID 45 (N): 1.826 0.072 ----- -1.362 ----- 0.122 RESID 46 (D): 2.762 -0.101 ----- 1.116 ----- 0.099 RESID 47 (P): ----- 0.166 -0.592 -0.520 ----- ----- RESID 48 (R): 0.734 0.087 0.260 -1.294 ----- 0.117 RESID 49 (Y): 1.670 -0.228 1.091 1.833 ----- -0.288 RESID 50 (S): -1.589 0.117 -0.779 -0.959 ----- 0.065 RESID 51 (A): 0.827 0.015 -0.590 -0.729 ----- -0.263 RESID 52 (L): -0.304 ----- -0.939 ----- ----- -0.014 RESID 53 (A): -0.258 0.270 -1.212 -1.546 ----- -0.607 RESID 54 (K): -0.061 0.115 -1.199 -2.208 ----- -0.086 RESID 55 (L): -0.170 ----- -0.171 ----- ----- -0.366 RESID 56 (S): 1.808 -0.225 ----- -2.361 ----- -0.337 RESID 57 (E): 1.689 ----- ----- -0.921 ----- 0.224 RESID 58 (K): 3.596 ----- -0.311 -1.522 ----- 0.212 DATA CS_STAT_INFO N RMS: 2.007 ppm Count: 45 Average Difference: -0.786 +/- 1.867 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 39 Average Difference: -0.064 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.892 ppm Count: 41 Average Difference: 0.563 +/- 0.701 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 40 Average Difference: 0.659 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.344 ppm Count: 44 Average Difference: 0.010 +/- 0.347 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 12 (N): N 119.980 119.980 120.425 -0.445 RESID 12 (N): HA 4.692 4.692 4.881 -0.189 RESID 12 (N): CA 53.862 53.862 53.703 0.159 RESID 12 (N): H 8.406 8.406 8.840 -0.434 RESID 13 (T): N 112.320 112.320 116.097 -3.777 RESID 13 (T): HA 4.435 4.435 4.614 -0.179 RESID 13 (T): C 174.968 174.968 174.248 0.720 RESID 13 (T): CA 61.114 61.114 61.632 -0.518 RESID 13 (T): H 7.868 7.868 8.116 -0.248 RESID 14 (K): N 122.764 122.764 127.287 -4.523 RESID 14 (K): HA 4.220 4.220 3.944 0.276 RESID 14 (K): C 177.768 177.768 178.246 -0.478 RESID 14 (K): CA 58.108 58.108 60.103 -1.995 RESID 14 (K): H 9.495 9.495 8.936 0.559 RESID 15 (E): N 120.850 120.850 119.686 1.164 RESID 15 (E): HA 4.122 4.122 4.075 0.047 RESID 15 (E): C 177.989 177.989 178.970 -0.981 RESID 15 (E): CA 58.487 58.487 59.703 -1.216 RESID 15 (E): H 8.304 8.304 8.814 -0.510 RESID 16 (E): N 121.042 121.042 119.608 1.434 RESID 16 (E): HA 4.195 4.195 4.134 0.061 RESID 16 (E): C 177.809 177.809 178.574 -0.765 RESID 16 (E): CA 58.063 58.063 58.929 -0.867 RESID 16 (E): H 8.165 8.165 8.557 -0.392 RESID 17 (A): N 123.692 123.692 122.759 0.933 RESID 17 (A): HA 3.857 3.857 3.390 0.467 RESID 17 (A): C 178.494 178.494 179.323 -0.829 RESID 17 (A): CA 54.016 54.016 54.933 -0.917 RESID 17 (A): H 7.929 7.929 8.160 -0.231 RESID 18 (K): N 119.118 119.118 118.405 0.713 RESID 18 (K): HA 4.063 4.063 3.877 0.186 RESID 18 (K): C 178.031 178.031 178.894 -0.863 RESID 18 (K): CA 58.710 58.710 59.424 -0.714 RESID 18 (K): H 7.962 7.962 8.025 -0.063 RESID 19 (Q): N 119.841 119.841 119.444 0.397 RESID 19 (Q): C 176.953 176.953 178.122 -1.169 RESID 19 (Q): CA 57.371 57.371 58.524 -1.153 RESID 19 (Q): H 7.999 7.999 7.955 0.044 RESID 20 (A): N 123.397 123.397 122.260 1.137 RESID 20 (A): HA 4.185 4.185 4.295 -0.110 RESID 20 (A): C 178.456 178.456 179.376 -0.920 RESID 20 (A): CA 54.148 54.148 54.668 -0.520 RESID 20 (A): H 8.007 8.007 8.126 -0.119 RESID 21 (F): N 119.266 119.266 119.068 0.198 RESID 21 (F): HA 4.327 4.327 3.949 0.378 RESID 21 (F): C 176.183 176.183 177.248 -1.065 RESID 21 (F): CA 59.670 59.670 61.460 -1.790 RESID 21 (F): H 8.049 8.049 7.987 0.062 RESID 22 (K): N 120.665 120.665 118.610 2.055 RESID 22 (K): HA 3.990 3.990 3.776 0.214 RESID 22 (K): C 178.052 178.052 179.011 -0.959 RESID 22 (K): CA 58.903 58.903 59.911 -1.008 RESID 22 (K): H 7.912 7.912 8.180 -0.268 RESID 23 (E): N 120.435 120.435 119.626 0.809 RESID 23 (E): HA 4.132 4.132 3.968 0.164 RESID 23 (E): C 177.367 177.367 178.838 -1.471 RESID 23 (E): CA 58.106 58.106 59.149 -1.043 RESID 23 (E): H 8.073 8.073 7.983 0.090 RESID 24 (A): N 123.786 123.786 122.548 1.238 RESID 24 (A): HA 4.099 4.099 3.608 0.491 RESID 24 (A): C 178.713 178.713 179.264 -0.551 RESID 24 (A): CA 54.248 54.248 54.491 -0.243 RESID 24 (A): H 8.057 8.057 7.946 0.111 RESID 25 (L): N 119.319 119.319 119.158 0.161 RESID 25 (L): C 178.595 178.595 178.945 -0.350 RESID 25 (L): H 7.892 7.892 7.873 0.019 RESID 26 (K): N 120.783 120.783 118.716 2.067 RESID 26 (K): HA 4.374 4.374 3.913 0.461 RESID 26 (K): C 177.655 177.655 179.650 -1.995 RESID 26 (K): CA 58.024 58.024 59.797 -1.774 RESID 26 (K): H 7.803 7.803 7.622 0.181 RESID 27 (E): N 120.184 120.184 119.962 0.222 RESID 27 (E): HA 4.212 4.212 4.113 0.099 RESID 27 (E): C 176.628 176.628 177.597 -0.969 RESID 27 (E): CA 57.339 57.339 58.618 -1.279 RESID 27 (E): H 8.016 8.016 7.903 0.113 RESID 28 (K): N 119.854 119.854 115.964 3.890 RESID 28 (K): HA 4.265 4.265 4.389 -0.124 RESID 28 (K): C 176.019 176.019 175.922 0.097 RESID 28 (K): CA 55.918 55.918 54.269 1.649 RESID 28 (K): H 8.101 8.101 7.627 0.474 RESID 29 (R): N 120.694 120.694 116.600 4.094 RESID 29 (R): HA 4.252 4.252 3.914 0.338 RESID 29 (R): C 176.036 176.036 175.843 0.193 RESID 29 (R): CA 56.321 56.321 56.819 -0.498 RESID 29 (R): H 8.170 8.170 7.591 0.579 RESID 30 (V): N 121.196 121.196 120.346 0.850 RESID 30 (V): H 7.961 7.961 7.848 0.113 RESID 31 (P): HA 4.416 4.416 4.445 -0.029 RESID 31 (P): C 177.177 177.177 177.271 -0.094 RESID 31 (P): CA 62.849 62.849 63.062 -0.214 RESID 32 (S): N 116.064 116.064 116.735 -0.671 RESID 32 (S): HA 4.322 4.322 4.167 0.155 RESID 32 (S): C 174.622 174.622 174.662 -0.040 RESID 32 (S): CA 59.338 59.338 60.243 -0.905 RESID 32 (S): H 8.399 8.399 8.572 -0.173 RESID 33 (N): N 119.120 119.120 118.660 0.460 RESID 33 (N): HA 4.705 4.705 4.824 -0.119 RESID 33 (N): C 175.221 175.221 174.630 0.591 RESID 33 (N): CA 52.789 52.789 53.044 -0.255 RESID 33 (N): H 8.235 8.235 8.003 0.232 RESID 34 (A): N 123.533 123.533 123.842 -0.309 RESID 34 (A): HA 4.289 4.289 4.408 -0.119 RESID 34 (A): C 178.235 178.235 177.153 1.082 RESID 34 (A): CA 52.847 52.847 52.127 0.720 RESID 34 (A): H 7.948 7.948 7.454 0.494 RESID 35 (S): N 115.510 115.510 118.774 -3.264 RESID 35 (S): HA 4.535 4.535 4.498 0.037 RESID 35 (S): C 175.129 175.129 175.560 -0.431 RESID 35 (S): CA 57.986 57.986 57.059 0.927 RESID 35 (S): H 8.255 8.255 8.133 0.122 RESID 36 (W): N 123.351 123.351 124.056 -0.705 RESID 36 (W): HA 4.313 4.313 4.404 -0.091 RESID 36 (W): C 177.081 177.081 177.790 -0.709 RESID 36 (W): CA 59.360 59.360 61.255 -1.895 RESID 36 (W): H 8.083 8.083 9.038 -0.955 RESID 37 (E): N 119.014 119.014 118.634 0.380 RESID 37 (E): HA 3.700 3.700 3.755 -0.055 RESID 37 (E): C 178.317 178.317 178.465 -0.148 RESID 37 (E): CA 59.332 59.332 59.617 -0.285 RESID 37 (E): H 8.070 8.070 8.787 -0.717 RESID 38 (Q): N 118.887 118.887 119.678 -0.791 RESID 38 (Q): HA 4.101 4.101 4.034 0.067 RESID 38 (Q): C 177.593 177.593 178.229 -0.636 RESID 38 (Q): H 7.822 7.822 7.728 0.094 RESID 39 (A): N 122.732 122.732 121.900 0.832 RESID 39 (A): HA 4.056 4.056 3.949 0.107 RESID 39 (A): C 179.122 179.122 179.634 -0.512 RESID 39 (A): CA 54.470 54.470 54.824 -0.354 RESID 39 (A): H 8.118 8.118 8.177 -0.059 RESID 40 (M): N 116.548 116.548 118.793 -2.245 RESID 40 (M): HA 4.116 4.116 3.931 0.185 RESID 40 (M): C 177.425 177.425 177.954 -0.529 RESID 40 (M): CA 56.856 56.856 59.026 -2.170 RESID 40 (M): H 8.003 8.003 8.026 -0.023 RESID 41 (K): N 119.136 119.136 118.778 0.358 RESID 41 (K): HA 4.035 4.035 3.957 0.078 RESID 41 (K): C 177.546 177.546 179.205 -1.659 RESID 41 (K): CA 58.454 58.454 59.482 -1.028 RESID 42 (M): N 117.901 117.901 117.155 0.746 RESID 42 (M): HA 4.309 4.309 4.182 0.127 RESID 42 (M): C 177.178 177.178 177.942 -0.764 RESID 42 (M): CA 57.094 57.094 57.884 -0.790 RESID 42 (M): H 7.732 7.732 7.919 -0.187 RESID 43 (I): N 119.588 119.588 118.657 0.931 RESID 43 (I): HA 4.054 4.054 4.019 0.035 RESID 43 (I): C 176.560 176.560 178.637 -2.077 RESID 43 (I): H 7.766 7.766 7.651 0.115 RESID 44 (I): N 120.275 120.275 121.833 -1.558 RESID 44 (I): C 176.056 176.056 177.169 -1.113 RESID 44 (I): H 7.899 7.899 8.380 -0.481 RESID 45 (N): N 119.135 119.135 115.009 4.126 RESID 45 (N): HA 4.711 4.711 4.659 0.052 RESID 45 (N): CA 53.323 53.323 54.059 -0.736 RESID 45 (N): H 7.900 7.900 7.887 0.013 RESID 46 (D): N 122.730 122.730 120.984 1.746 RESID 46 (D): HA 4.997 4.997 5.117 -0.120 RESID 46 (D): CA 51.864 51.864 50.667 1.197 RESID 46 (D): H 7.854 7.854 7.715 0.139 RESID 47 (P): HA 4.420 4.420 4.197 0.223 RESID 47 (P): C 178.053 178.053 178.419 -0.366 RESID 47 (P): CA 64.209 64.209 64.649 -0.440 RESID 48 (R): N 118.377 118.377 119.691 -1.314 RESID 48 (R): HA 4.061 4.061 3.872 0.189 RESID 48 (R): C 177.487 177.487 177.293 0.194 RESID 48 (R): CA 57.229 57.229 58.713 -1.484 RESID 48 (R): H 8.341 8.341 8.164 0.177 RESID 49 (Y): N 117.876 117.876 117.317 0.559 RESID 49 (Y): HA 4.604 4.604 4.892 -0.288 RESID 49 (Y): C 176.515 176.515 175.731 0.784 RESID 49 (Y): CA 58.172 58.172 55.905 2.267 RESID 49 (Y): H 7.706 7.706 7.887 -0.181 RESID 50 (S): N 115.731 115.731 117.963 -2.232 RESID 50 (S): HA 4.275 4.275 4.147 0.128 RESID 50 (S): C 175.374 175.374 176.018 -0.644 RESID 50 (S): CA 60.656 60.656 62.269 -1.613 RESID 50 (S): H 7.865 7.865 8.163 -0.298 RESID 51 (A): N 124.648 124.648 124.478 0.170 RESID 51 (A): HA 4.240 4.240 4.294 -0.054 RESID 51 (A): C 178.939 178.939 179.899 -0.960 RESID 51 (A): CA 53.898 53.898 54.774 -0.876 RESID 51 (A): H 8.236 8.236 8.558 -0.322 RESID 52 (L): N 118.847 118.847 119.605 -0.758 RESID 52 (L): C 178.032 178.032 179.060 -1.028 RESID 52 (L): H 7.863 7.863 7.996 -0.133 RESID 53 (A): N 122.637 122.637 122.712 -0.075 RESID 53 (A): HA 4.187 4.187 4.101 0.086 RESID 53 (A): C 178.553 178.553 179.821 -1.268 RESID 53 (A): CA 53.690 53.690 55.265 -1.575 RESID 53 (A): H 7.812 7.812 8.434 -0.622 RESID 54 (K): N 118.359 118.359 118.524 -0.165 RESID 54 (K): HA 4.230 4.230 4.163 0.067 RESID 54 (K): C 177.462 177.462 179.408 -1.946 RESID 54 (K): CA 56.909 56.909 58.956 -2.047 RESID 54 (K): H 7.829 7.829 7.944 -0.115 RESID 55 (L): N 121.619 121.619 122.391 -0.772 RESID 55 (L): C 177.949 177.949 178.632 -0.683 RESID 55 (L): H 7.740 7.740 8.181 -0.441 RESID 56 (S): N 115.311 115.311 114.824 0.487 RESID 56 (S): HA 4.233 4.233 4.332 -0.099 RESID 56 (S): CA 59.078 59.078 60.989 -1.911 RESID 56 (S): H 7.965 7.965 8.107 -0.142 RESID 57 (E): N 122.414 122.414 118.950 3.464 RESID 57 (E): CA 56.682 56.682 56.518 0.164 RESID 57 (E): H 8.059 8.059 7.745 0.314 RESID 58 (K): N 121.832 121.832 121.164 0.668 RESID 58 (K): C 176.820 176.820 175.499 1.321 RESID 58 (K): CA 56.768 56.768 56.205 0.563 RESID 58 (K): H 8.097 8.097 7.733 0.364 N HA C CA CB H RESID 13 (T): -3.777 -0.179 0.720 -0.518 ----- -0.248 RESID 14 (K): -4.523 0.276 -0.478 -1.995 ----- 0.559 RESID 15 (E): 1.164 0.047 -0.981 -1.216 ----- -0.510 RESID 16 (E): 1.434 0.061 -0.765 -0.867 ----- -0.392 RESID 17 (A): 0.933 0.467 -0.829 -0.917 ----- -0.231 RESID 18 (K): 0.713 0.186 -0.863 -0.714 ----- -0.063 RESID 19 (Q): 0.397 ----- -1.169 -1.153 ----- 0.044 RESID 20 (A): 1.137 -0.110 -0.920 -0.520 ----- -0.119 RESID 21 (F): 0.198 0.378 -1.065 -1.790 ----- 0.062 RESID 22 (K): 2.055 0.214 -0.959 -1.008 ----- -0.268 RESID 23 (E): 0.809 0.164 -1.471 -1.043 ----- 0.090 RESID 24 (A): 1.238 0.491 -0.551 -0.243 ----- 0.111 RESID 25 (L): 0.161 ----- -0.350 ----- ----- 0.019 RESID 26 (K): 2.067 0.461 -1.995 -1.774 ----- 0.181 RESID 27 (E): 0.222 0.099 -0.969 -1.279 ----- 0.113 RESID 28 (K): 3.890 -0.124 0.097 1.649 ----- 0.474 RESID 29 (R): 4.094 0.338 0.193 -0.498 ----- 0.579 RESID 30 (V): 0.850 ----- ----- ----- ----- 0.113 RESID 31 (P): ----- -0.029 -0.094 -0.214 ----- ----- RESID 32 (S): -0.671 0.155 -0.040 -0.905 ----- -0.173 RESID 33 (N): 0.460 -0.119 0.591 -0.255 ----- 0.232 RESID 34 (A): -0.309 -0.119 1.082 0.720 ----- 0.494 RESID 35 (S): -3.264 0.037 -0.431 0.927 ----- 0.122 RESID 36 (W): -0.705 -0.091 -0.709 -1.895 ----- -0.955 RESID 37 (E): 0.380 -0.055 -0.148 -0.285 ----- -0.717 RESID 38 (Q): -0.791 0.067 -0.636 ----- ----- 0.094 RESID 39 (A): 0.832 0.107 -0.512 -0.354 ----- -0.059 RESID 40 (M): -2.245 0.185 -0.529 -2.170 ----- -0.023 RESID 41 (K): 0.358 0.078 -1.659 -1.028 ----- ----- RESID 42 (M): 0.746 0.127 -0.764 -0.790 ----- -0.187 RESID 43 (I): 0.931 0.035 -2.077 ----- ----- 0.115 RESID 44 (I): -1.558 ----- -1.113 ----- ----- -0.481 RESID 45 (N): 4.126 0.052 ----- -0.736 ----- 0.013 RESID 46 (D): 1.746 -0.120 ----- 1.197 ----- 0.139 RESID 47 (P): ----- 0.223 -0.366 -0.440 ----- ----- RESID 48 (R): -1.314 0.189 0.194 -1.484 ----- 0.177 RESID 49 (Y): 0.559 -0.288 0.784 2.267 ----- -0.181 RESID 50 (S): -2.232 0.128 -0.644 -1.613 ----- -0.298 RESID 51 (A): 0.170 -0.054 -0.960 -0.876 ----- -0.322 RESID 52 (L): -0.758 ----- -1.028 ----- ----- -0.133 RESID 53 (A): -0.075 0.086 -1.268 -1.575 ----- -0.622 RESID 54 (K): -0.165 0.067 -1.946 -2.047 ----- -0.115 RESID 55 (L): -0.772 ----- -0.683 ----- ----- -0.441 RESID 56 (S): 0.487 -0.099 ----- -1.911 ----- -0.142 RESID 57 (E): 3.464 ----- ----- 0.164 ----- 0.314 RESID 58 (K): 0.668 ----- 1.321 0.563 ----- 0.364 DATA CS_STAT_INFO N RMS: 1.813 ppm Count: 45 Average Difference: -0.282 +/- 1.812 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 39 Average Difference: -0.081 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 41 Average Difference: 0.585 +/- 0.781 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 40 Average Difference: 0.662 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 44 Average Difference: 0.062 +/- 0.334 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 12 (N): N 119.980 119.980 120.304 -0.324 RESID 12 (N): HA 4.692 4.692 4.754 -0.062 RESID 12 (N): CA 53.862 53.862 55.317 -1.455 RESID 12 (N): H 8.406 8.406 8.715 -0.309 RESID 13 (T): N 112.320 112.320 108.950 3.370 RESID 13 (T): HA 4.435 4.435 4.671 -0.236 RESID 13 (T): C 174.968 174.968 174.994 -0.026 RESID 13 (T): CA 61.114 61.114 60.188 0.926 RESID 13 (T): H 7.868 7.868 7.605 0.263 RESID 14 (K): N 122.764 122.764 120.502 2.262 RESID 14 (K): HA 4.220 4.220 3.985 0.235 RESID 14 (K): C 177.768 177.768 178.796 -1.028 RESID 14 (K): CA 58.108 58.108 60.693 -2.585 RESID 14 (K): H 9.495 9.495 8.700 0.795 RESID 15 (E): N 120.850 120.850 119.187 1.663 RESID 15 (E): HA 4.122 4.122 4.088 0.034 RESID 15 (E): C 177.989 177.989 178.988 -0.999 RESID 15 (E): CA 58.487 58.487 59.665 -1.178 RESID 15 (E): H 8.304 8.304 8.694 -0.390 RESID 16 (E): N 121.042 121.042 120.154 0.888 RESID 16 (E): HA 4.195 4.195 4.079 0.116 RESID 16 (E): C 177.809 177.809 178.971 -1.162 RESID 16 (E): CA 58.063 58.063 59.355 -1.292 RESID 16 (E): H 8.165 8.165 7.876 0.289 RESID 17 (A): N 123.692 123.692 122.244 1.448 RESID 17 (A): HA 3.857 3.857 4.289 -0.432 RESID 17 (A): C 178.494 178.494 179.813 -1.319 RESID 17 (A): CA 54.016 54.016 55.380 -1.364 RESID 17 (A): H 7.929 7.929 8.257 -0.328 RESID 18 (K): N 119.118 119.118 119.053 0.065 RESID 18 (K): HA 4.063 4.063 4.024 0.039 RESID 18 (K): C 178.031 178.031 179.347 -1.316 RESID 18 (K): CA 58.710 58.710 59.956 -1.246 RESID 18 (K): H 7.962 7.962 8.047 -0.085 RESID 19 (Q): N 119.841 119.841 118.934 0.907 RESID 19 (Q): C 176.953 176.953 178.591 -1.638 RESID 19 (Q): CA 57.371 57.371 58.818 -1.447 RESID 19 (Q): H 7.999 7.999 8.131 -0.132 RESID 20 (A): N 123.397 123.397 122.771 0.626 RESID 20 (A): HA 4.185 4.185 4.346 -0.161 RESID 20 (A): C 178.456 178.456 179.382 -0.926 RESID 20 (A): CA 54.148 54.148 54.751 -0.603 RESID 20 (A): H 8.007 8.007 8.454 -0.447 RESID 21 (F): N 119.266 119.266 119.432 -0.166 RESID 21 (F): HA 4.327 4.327 4.077 0.250 RESID 21 (F): C 176.183 176.183 177.217 -1.034 RESID 21 (F): CA 59.670 59.670 61.429 -1.759 RESID 21 (F): H 8.049 8.049 8.267 -0.218 RESID 22 (K): N 120.665 120.665 118.706 1.959 RESID 22 (K): HA 3.990 3.990 3.765 0.225 RESID 22 (K): C 178.052 178.052 179.099 -1.047 RESID 22 (K): CA 58.903 58.903 59.942 -1.039 RESID 22 (K): H 7.912 7.912 8.035 -0.123 RESID 23 (E): N 120.435 120.435 119.025 1.410 RESID 23 (E): HA 4.132 4.132 3.969 0.163 RESID 23 (E): C 177.367 177.367 178.686 -1.319 RESID 23 (E): CA 58.106 58.106 59.221 -1.115 RESID 23 (E): H 8.073 8.073 7.945 0.128 RESID 24 (A): N 123.786 123.786 122.757 1.029 RESID 24 (A): HA 4.099 4.099 3.759 0.340 RESID 24 (A): C 178.713 178.713 179.208 -0.495 RESID 24 (A): CA 54.248 54.248 54.511 -0.263 RESID 24 (A): H 8.057 8.057 8.011 0.046 RESID 25 (L): N 119.319 119.319 119.152 0.167 RESID 25 (L): C 178.595 178.595 178.858 -0.263 RESID 25 (L): H 7.892 7.892 7.991 -0.099 RESID 26 (K): N 120.783 120.783 118.687 2.096 RESID 26 (K): HA 4.374 4.374 3.942 0.432 RESID 26 (K): C 177.655 177.655 179.638 -1.983 RESID 26 (K): CA 58.024 58.024 59.818 -1.794 RESID 26 (K): H 7.803 7.803 7.395 0.408 RESID 27 (E): N 120.184 120.184 119.002 1.182 RESID 27 (E): HA 4.212 4.212 4.127 0.085 RESID 27 (E): C 176.628 176.628 177.975 -1.347 RESID 27 (E): CA 57.339 57.339 58.504 -1.165 RESID 27 (E): H 8.016 8.016 7.838 0.178 RESID 28 (K): N 119.854 119.854 116.673 3.181 RESID 28 (K): HA 4.265 4.265 4.419 -0.154 RESID 28 (K): C 176.019 176.019 175.903 0.116 RESID 28 (K): CA 55.918 55.918 54.054 1.864 RESID 28 (K): H 8.101 8.101 7.733 0.368 RESID 29 (R): N 120.694 120.694 116.495 4.199 RESID 29 (R): HA 4.252 4.252 3.909 0.343 RESID 29 (R): C 176.036 176.036 175.958 0.078 RESID 29 (R): CA 56.321 56.321 56.889 -0.568 RESID 29 (R): H 8.170 8.170 7.661 0.509 RESID 30 (V): N 121.196 121.196 120.243 0.953 RESID 30 (V): H 7.961 7.961 7.951 0.010 RESID 31 (P): HA 4.416 4.416 4.437 -0.021 RESID 31 (P): C 177.177 177.177 177.080 0.097 RESID 31 (P): CA 62.849 62.849 63.006 -0.157 RESID 32 (S): N 116.064 116.064 117.205 -1.141 RESID 32 (S): HA 4.322 4.322 4.207 0.115 RESID 32 (S): C 174.622 174.622 174.916 -0.294 RESID 32 (S): CA 59.338 59.338 60.429 -1.091 RESID 32 (S): H 8.399 8.399 8.594 -0.195 RESID 33 (N): N 119.120 119.120 118.164 0.956 RESID 33 (N): HA 4.705 4.705 4.789 -0.084 RESID 33 (N): C 175.221 175.221 174.672 0.549 RESID 33 (N): CA 52.789 52.789 52.988 -0.199 RESID 33 (N): H 8.235 8.235 8.037 0.198 RESID 34 (A): N 123.533 123.533 123.721 -0.188 RESID 34 (A): HA 4.289 4.289 4.419 -0.130 RESID 34 (A): C 178.235 178.235 177.197 1.038 RESID 34 (A): CA 52.847 52.847 52.127 0.720 RESID 34 (A): H 7.948 7.948 7.449 0.499 RESID 35 (S): N 115.510 115.510 119.009 -3.499 RESID 35 (S): HA 4.535 4.535 4.490 0.045 RESID 35 (S): C 175.129 175.129 175.593 -0.464 RESID 35 (S): CA 57.986 57.986 57.134 0.852 RESID 35 (S): H 8.255 8.255 8.151 0.104 RESID 36 (W): N 123.351 123.351 123.865 -0.514 RESID 36 (W): HA 4.313 4.313 4.448 -0.135 RESID 36 (W): C 177.081 177.081 177.580 -0.499 RESID 36 (W): CA 59.360 59.360 61.318 -1.958 RESID 36 (W): H 8.083 8.083 9.123 -1.040 RESID 37 (E): N 119.014 119.014 117.527 1.487 RESID 37 (E): HA 3.700 3.700 3.816 -0.116 RESID 37 (E): C 178.317 178.317 178.755 -0.438 RESID 37 (E): CA 59.332 59.332 59.897 -0.565 RESID 37 (E): H 8.070 8.070 8.697 -0.627 RESID 38 (Q): N 118.887 118.887 119.695 -0.808 RESID 38 (Q): HA 4.101 4.101 4.057 0.044 RESID 38 (Q): C 177.593 177.593 178.131 -0.538 RESID 38 (Q): H 7.822 7.822 7.872 -0.050 RESID 39 (A): N 122.732 122.732 121.874 0.858 RESID 39 (A): HA 4.056 4.056 3.974 0.082 RESID 39 (A): C 179.122 179.122 179.761 -0.639 RESID 39 (A): CA 54.470 54.470 54.762 -0.292 RESID 39 (A): H 8.118 8.118 8.265 -0.147 RESID 40 (M): N 116.548 116.548 117.974 -1.426 RESID 40 (M): HA 4.116 4.116 4.298 -0.182 RESID 40 (M): C 177.425 177.425 178.065 -0.640 RESID 40 (M): CA 56.856 56.856 57.470 -0.614 RESID 40 (M): H 8.003 8.003 7.883 0.120 RESID 41 (K): N 119.136 119.136 119.355 -0.219 RESID 41 (K): HA 4.035 4.035 3.926 0.109 RESID 41 (K): C 177.546 177.546 179.102 -1.556 RESID 41 (K): CA 58.454 58.454 59.756 -1.302 RESID 42 (M): N 117.901 117.901 116.634 1.267 RESID 42 (M): HA 4.309 4.309 4.200 0.109 RESID 42 (M): C 177.178 177.178 177.799 -0.621 RESID 42 (M): CA 57.094 57.094 57.786 -0.692 RESID 42 (M): H 7.732 7.732 7.914 -0.182 RESID 43 (I): N 119.588 119.588 117.741 1.847 RESID 43 (I): HA 4.054 4.054 4.019 0.035 RESID 43 (I): C 176.560 176.560 178.543 -1.983 RESID 43 (I): H 7.766 7.766 7.532 0.234 RESID 44 (I): N 120.275 120.275 121.941 -1.666 RESID 44 (I): C 176.056 176.056 177.333 -1.277 RESID 44 (I): H 7.899 7.899 8.473 -0.574 RESID 45 (N): N 119.135 119.135 116.171 2.964 RESID 45 (N): HA 4.711 4.711 4.573 0.138 RESID 45 (N): CA 53.323 53.323 54.778 -1.455 RESID 45 (N): H 7.900 7.900 7.818 0.082 RESID 46 (D): N 122.730 122.730 120.295 2.435 RESID 46 (D): HA 4.997 4.997 5.062 -0.065 RESID 46 (D): CA 51.864 51.864 50.816 1.048 RESID 46 (D): H 7.854 7.854 7.664 0.190 RESID 47 (P): HA 4.420 4.420 4.165 0.255 RESID 47 (P): C 178.053 178.053 178.448 -0.395 RESID 47 (P): CA 64.209 64.209 64.686 -0.477 RESID 48 (R): N 118.377 118.377 118.994 -0.617 RESID 48 (R): HA 4.061 4.061 3.905 0.156 RESID 48 (R): C 177.487 177.487 176.972 0.515 RESID 48 (R): CA 57.229 57.229 58.421 -1.192 RESID 48 (R): H 8.341 8.341 8.198 0.143 RESID 49 (Y): N 117.876 117.876 116.941 0.935 RESID 49 (Y): HA 4.604 4.604 4.676 -0.072 RESID 49 (Y): C 176.515 176.515 175.296 1.219 RESID 49 (Y): CA 58.172 58.172 55.734 2.438 RESID 49 (Y): H 7.706 7.706 7.805 -0.099 RESID 50 (S): N 115.731 115.731 117.439 -1.708 RESID 50 (S): HA 4.275 4.275 3.992 0.283 RESID 50 (S): C 175.374 175.374 175.888 -0.514 RESID 50 (S): CA 60.656 60.656 61.440 -0.784 RESID 50 (S): H 7.865 7.865 7.911 -0.046 RESID 51 (A): N 124.648 124.648 123.370 1.278 RESID 51 (A): HA 4.240 4.240 3.922 0.318 RESID 51 (A): C 178.939 178.939 178.431 0.508 RESID 51 (A): CA 53.898 53.898 53.972 -0.074 RESID 51 (A): H 8.236 8.236 7.983 0.253 RESID 52 (L): N 118.847 118.847 117.787 1.060 RESID 52 (L): C 178.032 178.032 179.329 -1.297 RESID 52 (L): H 7.863 7.863 7.511 0.352 RESID 53 (A): N 122.637 122.637 123.004 -0.367 RESID 53 (A): HA 4.187 4.187 4.071 0.116 RESID 53 (A): C 178.553 178.553 179.309 -0.756 RESID 53 (A): CA 53.690 53.690 54.754 -1.064 RESID 53 (A): H 7.812 7.812 8.229 -0.417 RESID 54 (K): N 118.359 118.359 118.541 -0.182 RESID 54 (K): HA 4.230 4.230 4.051 0.179 RESID 54 (K): C 177.462 177.462 178.132 -0.670 RESID 54 (K): CA 56.909 56.909 58.657 -1.748 RESID 54 (K): H 7.829 7.829 7.575 0.254 RESID 55 (L): N 121.619 121.619 119.264 2.355 RESID 55 (L): C 177.949 177.949 178.384 -0.435 RESID 55 (L): H 7.740 7.740 7.862 -0.122 RESID 56 (S): N 115.311 115.311 114.786 0.525 RESID 56 (S): HA 4.233 4.233 4.281 -0.048 RESID 56 (S): CA 59.078 59.078 60.927 -1.849 RESID 56 (S): H 7.965 7.965 7.951 0.014 RESID 57 (E): N 122.414 122.414 120.356 2.058 RESID 57 (E): CA 56.682 56.682 57.475 -0.793 RESID 57 (E): H 8.059 8.059 7.776 0.283 RESID 58 (K): N 121.832 121.832 118.350 3.482 RESID 58 (K): C 176.820 176.820 176.846 -0.026 RESID 58 (K): CA 56.768 56.768 58.159 -1.391 RESID 58 (K): H 8.097 8.097 7.765 0.332 N HA C CA CB H RESID 13 (T): 3.370 -0.236 -0.026 0.926 ----- 0.263 RESID 14 (K): 2.262 0.235 -1.028 -2.585 ----- 0.795 RESID 15 (E): 1.663 0.034 -0.999 -1.178 ----- -0.390 RESID 16 (E): 0.888 0.116 -1.162 -1.292 ----- 0.289 RESID 17 (A): 1.448 -0.432 -1.319 -1.364 ----- -0.328 RESID 18 (K): 0.065 0.039 -1.316 -1.246 ----- -0.085 RESID 19 (Q): 0.907 ----- -1.638 -1.447 ----- -0.132 RESID 20 (A): 0.626 -0.161 -0.926 -0.603 ----- -0.447 RESID 21 (F): -0.166 0.250 -1.034 -1.759 ----- -0.218 RESID 22 (K): 1.959 0.225 -1.047 -1.039 ----- -0.123 RESID 23 (E): 1.410 0.163 -1.319 -1.115 ----- 0.128 RESID 24 (A): 1.029 0.340 -0.495 -0.263 ----- 0.046 RESID 25 (L): 0.167 ----- -0.263 ----- ----- -0.099 RESID 26 (K): 2.096 0.432 -1.983 -1.794 ----- 0.408 RESID 27 (E): 1.182 0.085 -1.347 -1.165 ----- 0.178 RESID 28 (K): 3.181 -0.154 0.116 1.864 ----- 0.368 RESID 29 (R): 4.199 0.343 0.078 -0.568 ----- 0.509 RESID 30 (V): 0.953 ----- ----- ----- ----- 0.010 RESID 31 (P): ----- -0.021 0.097 -0.157 ----- ----- RESID 32 (S): -1.141 0.115 -0.294 -1.091 ----- -0.195 RESID 33 (N): 0.956 -0.084 0.549 -0.199 ----- 0.198 RESID 34 (A): -0.188 -0.130 1.038 0.720 ----- 0.499 RESID 35 (S): -3.499 0.045 -0.464 0.852 ----- 0.104 RESID 36 (W): -0.514 -0.135 -0.499 -1.958 ----- -1.040 RESID 37 (E): 1.487 -0.116 -0.438 -0.565 ----- -0.627 RESID 38 (Q): -0.808 0.044 -0.538 ----- ----- -0.050 RESID 39 (A): 0.858 0.082 -0.639 -0.292 ----- -0.147 RESID 40 (M): -1.426 -0.182 -0.640 -0.614 ----- 0.120 RESID 41 (K): -0.219 0.109 -1.556 -1.302 ----- ----- RESID 42 (M): 1.267 0.109 -0.621 -0.692 ----- -0.182 RESID 43 (I): 1.847 0.035 -1.983 ----- ----- 0.234 RESID 44 (I): -1.666 ----- -1.277 ----- ----- -0.574 RESID 45 (N): 2.964 0.138 ----- -1.455 ----- 0.082 RESID 46 (D): 2.435 -0.065 ----- 1.048 ----- 0.190 RESID 47 (P): ----- 0.255 -0.395 -0.477 ----- ----- RESID 48 (R): -0.617 0.156 0.515 -1.192 ----- 0.143 RESID 49 (Y): 0.935 -0.072 1.219 2.438 ----- -0.099 RESID 50 (S): -1.708 0.283 -0.514 -0.784 ----- -0.046 RESID 51 (A): 1.278 0.318 0.508 -0.074 ----- 0.253 RESID 52 (L): 1.060 ----- -1.297 ----- ----- 0.352 RESID 53 (A): -0.367 0.116 -0.756 -1.064 ----- -0.417 RESID 54 (K): -0.182 0.179 -0.670 -1.748 ----- 0.254 RESID 55 (L): 2.355 ----- -0.435 ----- ----- -0.122 RESID 56 (S): 0.525 -0.048 ----- -1.849 ----- 0.014 RESID 57 (E): 2.058 ----- ----- -0.793 ----- 0.283 RESID 58 (K): 3.482 ----- -0.026 -1.391 ----- 0.332 DATA CS_STAT_INFO N RMS: 1.745 ppm Count: 45 Average Difference: -0.846 +/- 1.544 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 39 Average Difference: -0.060 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 41 Average Difference: 0.605 +/- 0.747 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 40 Average Difference: 0.718 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.338 ppm Count: 44 Average Difference: -0.010 +/- 0.342 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 12 (N): N 119.980 119.980 118.243 1.737 RESID 12 (N): HA 4.692 4.692 4.725 -0.033 RESID 12 (N): CA 53.862 53.862 55.527 -1.665 RESID 12 (N): H 8.406 8.406 8.993 -0.587 RESID 13 (T): N 112.320 112.320 110.146 2.174 RESID 13 (T): HA 4.435 4.435 4.812 -0.377 RESID 13 (T): C 174.968 174.968 174.939 0.029 RESID 13 (T): CA 61.114 61.114 59.749 1.365 RESID 13 (T): H 7.868 7.868 7.631 0.237 RESID 14 (K): N 122.764 122.764 120.984 1.780 RESID 14 (K): HA 4.220 4.220 3.930 0.290 RESID 14 (K): C 177.768 177.768 178.786 -1.018 RESID 14 (K): CA 58.108 58.108 60.613 -2.505 RESID 14 (K): H 9.495 9.495 8.728 0.767 RESID 15 (E): N 120.850 120.850 119.293 1.557 RESID 15 (E): HA 4.122 4.122 4.040 0.082 RESID 15 (E): C 177.989 177.989 178.892 -0.903 RESID 15 (E): CA 58.487 58.487 59.657 -1.169 RESID 15 (E): H 8.304 8.304 8.633 -0.329 RESID 16 (E): N 121.042 121.042 119.989 1.053 RESID 16 (E): HA 4.195 4.195 4.282 -0.087 RESID 16 (E): C 177.809 177.809 178.888 -1.079 RESID 16 (E): CA 58.063 58.063 59.084 -1.021 RESID 16 (E): H 8.165 8.165 7.847 0.318 RESID 17 (A): N 123.692 123.692 122.245 1.447 RESID 17 (A): HA 3.857 3.857 3.592 0.265 RESID 17 (A): C 178.494 178.494 179.026 -0.532 RESID 17 (A): CA 54.016 54.016 54.935 -0.919 RESID 17 (A): H 7.929 7.929 8.191 -0.262 RESID 18 (K): N 119.118 119.118 118.114 1.004 RESID 18 (K): HA 4.063 4.063 4.017 0.046 RESID 18 (K): C 178.031 178.031 179.219 -1.188 RESID 18 (K): CA 58.710 58.710 59.796 -1.086 RESID 18 (K): H 7.962 7.962 7.836 0.126 RESID 19 (Q): N 119.841 119.841 119.016 0.825 RESID 19 (Q): C 176.953 176.953 178.384 -1.431 RESID 19 (Q): CA 57.371 57.371 58.840 -1.468 RESID 19 (Q): H 7.999 7.999 7.915 0.084 RESID 20 (A): N 123.397 123.397 122.726 0.671 RESID 20 (A): HA 4.185 4.185 4.236 -0.051 RESID 20 (A): C 178.456 178.456 179.447 -0.991 RESID 20 (A): CA 54.148 54.148 54.619 -0.471 RESID 20 (A): H 8.007 8.007 7.755 0.252 RESID 21 (F): N 119.266 119.266 117.614 1.652 RESID 21 (F): HA 4.327 4.327 3.963 0.364 RESID 21 (F): C 176.183 176.183 178.244 -2.061 RESID 21 (F): CA 59.670 59.670 59.680 -0.010 RESID 21 (F): H 8.049 8.049 7.774 0.275 RESID 22 (K): N 120.665 120.665 119.434 1.231 RESID 22 (K): HA 3.990 3.990 3.978 0.012 RESID 22 (K): C 178.052 178.052 179.058 -1.006 RESID 22 (K): CA 58.903 58.903 60.030 -1.127 RESID 22 (K): H 7.912 7.912 8.404 -0.492 RESID 23 (E): N 120.435 120.435 119.334 1.101 RESID 23 (E): HA 4.132 4.132 3.970 0.162 RESID 23 (E): C 177.367 177.367 178.840 -1.473 RESID 23 (E): CA 58.106 58.106 59.565 -1.459 RESID 23 (E): H 8.073 8.073 8.055 0.018 RESID 24 (A): N 123.786 123.786 122.346 1.440 RESID 24 (A): HA 4.099 4.099 3.808 0.291 RESID 24 (A): C 178.713 178.713 179.426 -0.713 RESID 24 (A): CA 54.248 54.248 54.608 -0.359 RESID 24 (A): H 8.057 8.057 7.803 0.254 RESID 25 (L): N 119.319 119.319 119.153 0.166 RESID 25 (L): C 178.595 178.595 178.970 -0.375 RESID 25 (L): H 7.892 7.892 8.261 -0.369 RESID 26 (K): N 120.783 120.783 119.227 1.556 RESID 26 (K): HA 4.374 4.374 3.987 0.387 RESID 26 (K): C 177.655 177.655 179.589 -1.934 RESID 26 (K): CA 58.024 58.024 59.992 -1.968 RESID 26 (K): H 7.803 7.803 8.048 -0.245 RESID 27 (E): N 120.184 120.184 119.919 0.265 RESID 27 (E): HA 4.212 4.212 4.177 0.035 RESID 27 (E): C 176.628 176.628 178.117 -1.489 RESID 27 (E): CA 57.339 57.339 58.695 -1.356 RESID 27 (E): H 8.016 8.016 7.847 0.169 RESID 28 (K): N 119.854 119.854 116.554 3.300 RESID 28 (K): HA 4.265 4.265 4.459 -0.194 RESID 28 (K): C 176.019 176.019 175.729 0.290 RESID 28 (K): CA 55.918 55.918 54.373 1.545 RESID 28 (K): H 8.101 8.101 7.794 0.307 RESID 29 (R): N 120.694 120.694 117.600 3.094 RESID 29 (R): HA 4.252 4.252 3.916 0.337 RESID 29 (R): C 176.036 176.036 175.810 0.226 RESID 29 (R): CA 56.321 56.321 56.655 -0.334 RESID 29 (R): H 8.170 8.170 7.626 0.544 RESID 30 (V): N 121.196 121.196 120.843 0.353 RESID 30 (V): H 7.961 7.961 7.928 0.033 RESID 31 (P): HA 4.416 4.416 4.499 -0.083 RESID 31 (P): C 177.177 177.177 177.000 0.177 RESID 31 (P): CA 62.849 62.849 63.009 -0.160 RESID 32 (S): N 116.064 116.064 117.436 -1.372 RESID 32 (S): HA 4.322 4.322 4.207 0.115 RESID 32 (S): C 174.622 174.622 175.022 -0.400 RESID 32 (S): CA 59.338 59.338 60.508 -1.170 RESID 32 (S): H 8.399 8.399 8.612 -0.213 RESID 33 (N): N 119.120 119.120 117.925 1.195 RESID 33 (N): HA 4.705 4.705 4.739 -0.034 RESID 33 (N): C 175.221 175.221 174.913 0.308 RESID 33 (N): CA 52.789 52.789 53.236 -0.447 RESID 33 (N): H 8.235 8.235 8.095 0.140 RESID 34 (A): N 123.533 123.533 123.131 0.402 RESID 34 (A): HA 4.289 4.289 4.493 -0.204 RESID 34 (A): C 178.235 178.235 177.214 1.021 RESID 34 (A): CA 52.847 52.847 51.721 1.125 RESID 34 (A): H 7.948 7.948 7.401 0.547 RESID 35 (S): N 115.510 115.510 118.780 -3.270 RESID 35 (S): HA 4.535 4.535 4.614 -0.079 RESID 35 (S): C 175.129 175.129 175.515 -0.386 RESID 35 (S): CA 57.986 57.986 56.911 1.075 RESID 35 (S): H 8.255 8.255 8.288 -0.033 RESID 36 (W): N 123.351 123.351 124.594 -1.243 RESID 36 (W): HA 4.313 4.313 4.310 0.003 RESID 36 (W): C 177.081 177.081 177.500 -0.419 RESID 36 (W): CA 59.360 59.360 61.180 -1.820 RESID 36 (W): H 8.083 8.083 9.092 -1.009 RESID 37 (E): N 119.014 119.014 118.446 0.568 RESID 37 (E): HA 3.700 3.700 3.763 -0.063 RESID 37 (E): C 178.317 178.317 178.538 -0.221 RESID 37 (E): CA 59.332 59.332 60.057 -0.725 RESID 37 (E): H 8.070 8.070 8.721 -0.651 RESID 38 (Q): N 118.887 118.887 118.556 0.331 RESID 38 (Q): HA 4.101 4.101 3.976 0.125 RESID 38 (Q): C 177.593 177.593 178.427 -0.834 RESID 38 (Q): H 7.822 7.822 7.545 0.277 RESID 39 (A): N 122.732 122.732 122.521 0.211 RESID 39 (A): HA 4.056 4.056 3.900 0.156 RESID 39 (A): C 179.122 179.122 178.995 0.127 RESID 39 (A): CA 54.470 54.470 54.688 -0.217 RESID 39 (A): H 8.118 8.118 8.121 -0.003 RESID 40 (M): N 116.548 116.548 115.800 0.748 RESID 40 (M): HA 4.116 4.116 3.782 0.334 RESID 40 (M): C 177.425 177.425 178.309 -0.884 RESID 40 (M): CA 56.856 56.856 56.482 0.374 RESID 40 (M): H 8.003 8.003 7.532 0.471 RESID 41 (K): N 119.136 119.136 119.600 -0.464 RESID 41 (K): HA 4.035 4.035 3.922 0.113 RESID 41 (K): C 177.546 177.546 179.266 -1.720 RESID 41 (K): CA 58.454 58.454 59.600 -1.146 RESID 42 (M): N 117.901 117.901 115.424 2.477 RESID 42 (M): HA 4.309 4.309 4.168 0.141 RESID 42 (M): C 177.178 177.178 177.333 -0.155 RESID 42 (M): CA 57.094 57.094 58.220 -1.126 RESID 42 (M): H 7.732 7.732 7.616 0.116 RESID 43 (I): N 119.588 119.588 112.983 6.605 RESID 43 (I): HA 4.054 4.054 4.241 -0.187 RESID 43 (I): C 176.560 176.560 176.930 -0.370 RESID 43 (I): H 7.766 7.766 7.354 0.412 RESID 44 (I): N 120.275 120.275 120.759 -0.484 RESID 44 (I): C 176.056 176.056 177.051 -0.995 RESID 44 (I): H 7.899 7.899 8.029 -0.130 RESID 45 (N): N 119.135 119.135 117.377 1.758 RESID 45 (N): HA 4.711 4.711 4.573 0.138 RESID 45 (N): CA 53.323 53.323 54.823 -1.500 RESID 45 (N): H 7.900 7.900 7.773 0.127 RESID 46 (D): N 122.730 122.730 120.478 2.252 RESID 46 (D): HA 4.997 4.997 5.041 -0.044 RESID 46 (D): CA 51.864 51.864 50.955 0.909 RESID 46 (D): H 7.854 7.854 7.845 0.009 RESID 47 (P): HA 4.420 4.420 4.246 0.174 RESID 47 (P): C 178.053 178.053 178.659 -0.606 RESID 47 (P): CA 64.209 64.209 64.805 -0.596 RESID 48 (R): N 118.377 118.377 117.509 0.868 RESID 48 (R): HA 4.061 4.061 3.974 0.087 RESID 48 (R): C 177.487 177.487 177.219 0.268 RESID 48 (R): CA 57.229 57.229 58.578 -1.349 RESID 48 (R): H 8.341 8.341 8.252 0.089 RESID 49 (Y): N 117.876 117.876 116.914 0.962 RESID 49 (Y): HA 4.604 4.604 4.839 -0.235 RESID 49 (Y): C 176.515 176.515 175.692 0.823 RESID 49 (Y): CA 58.172 58.172 56.264 1.908 RESID 49 (Y): H 7.706 7.706 8.020 -0.314 RESID 50 (S): N 115.731 115.731 117.539 -1.808 RESID 50 (S): HA 4.275 4.275 4.165 0.110 RESID 50 (S): C 175.374 175.374 175.999 -0.625 RESID 50 (S): CA 60.656 60.656 61.975 -1.319 RESID 50 (S): H 7.865 7.865 7.893 -0.028 RESID 51 (A): N 124.648 124.648 124.315 0.333 RESID 51 (A): HA 4.240 4.240 4.327 -0.087 RESID 51 (A): C 178.939 178.939 179.659 -0.720 RESID 51 (A): CA 53.898 53.898 54.719 -0.821 RESID 51 (A): H 8.236 8.236 8.558 -0.322 RESID 52 (L): N 118.847 118.847 119.126 -0.279 RESID 52 (L): C 178.032 178.032 178.915 -0.883 RESID 52 (L): H 7.863 7.863 7.857 0.006 RESID 53 (A): N 122.637 122.637 122.911 -0.274 RESID 53 (A): HA 4.187 4.187 3.939 0.248 RESID 53 (A): C 178.553 178.553 179.740 -1.187 RESID 53 (A): CA 53.690 53.690 55.398 -1.708 RESID 53 (A): H 7.812 7.812 8.202 -0.390 RESID 54 (K): N 118.359 118.359 118.223 0.136 RESID 54 (K): HA 4.230 4.230 4.125 0.105 RESID 54 (K): C 177.462 177.462 178.693 -1.231 RESID 54 (K): CA 56.909 56.909 59.150 -2.241 RESID 54 (K): H 7.829 7.829 7.819 0.010 RESID 55 (L): N 121.619 121.619 121.927 -0.308 RESID 55 (L): C 177.949 177.949 178.051 -0.102 RESID 55 (L): H 7.740 7.740 7.975 -0.235 RESID 56 (S): N 115.311 115.311 114.301 1.010 RESID 56 (S): HA 4.233 4.233 4.514 -0.281 RESID 56 (S): CA 59.078 59.078 61.356 -2.278 RESID 56 (S): H 7.965 7.965 8.367 -0.402 RESID 57 (E): N 122.414 122.414 120.793 1.621 RESID 57 (E): CA 56.682 56.682 57.575 -0.893 RESID 57 (E): H 8.059 8.059 7.827 0.232 RESID 58 (K): N 121.832 121.832 118.556 3.276 RESID 58 (K): C 176.820 176.820 177.012 -0.192 RESID 58 (K): CA 56.768 56.768 58.462 -1.694 RESID 58 (K): H 8.097 8.097 7.922 0.175 N HA C CA CB H RESID 13 (T): 2.174 -0.377 0.029 1.365 ----- 0.237 RESID 14 (K): 1.780 0.290 -1.018 -2.505 ----- 0.767 RESID 15 (E): 1.557 0.082 -0.903 -1.169 ----- -0.329 RESID 16 (E): 1.053 -0.087 -1.079 -1.021 ----- 0.318 RESID 17 (A): 1.447 0.265 -0.532 -0.919 ----- -0.262 RESID 18 (K): 1.004 0.046 -1.188 -1.086 ----- 0.126 RESID 19 (Q): 0.825 ----- -1.431 -1.468 ----- 0.084 RESID 20 (A): 0.671 -0.051 -0.991 -0.471 ----- 0.252 RESID 21 (F): 1.652 0.364 -2.061 -0.010 ----- 0.275 RESID 22 (K): 1.231 0.012 -1.006 -1.127 ----- -0.492 RESID 23 (E): 1.101 0.162 -1.473 -1.459 ----- 0.018 RESID 24 (A): 1.440 0.291 -0.713 -0.359 ----- 0.254 RESID 25 (L): 0.166 ----- -0.375 ----- ----- -0.369 RESID 26 (K): 1.556 0.387 -1.934 -1.968 ----- -0.245 RESID 27 (E): 0.265 0.035 -1.489 -1.356 ----- 0.169 RESID 28 (K): 3.300 -0.194 0.290 1.545 ----- 0.307 RESID 29 (R): 3.094 0.337 0.226 -0.334 ----- 0.544 RESID 30 (V): 0.353 ----- ----- ----- ----- 0.033 RESID 31 (P): ----- -0.083 0.177 -0.160 ----- ----- RESID 32 (S): -1.372 0.115 -0.400 -1.170 ----- -0.213 RESID 33 (N): 1.195 -0.034 0.308 -0.447 ----- 0.140 RESID 34 (A): 0.402 -0.204 1.021 1.125 ----- 0.547 RESID 35 (S): -3.270 -0.079 -0.386 1.075 ----- -0.033 RESID 36 (W): -1.243 0.003 -0.419 -1.820 ----- -1.009 RESID 37 (E): 0.568 -0.063 -0.221 -0.725 ----- -0.651 RESID 38 (Q): 0.331 0.125 -0.834 ----- ----- 0.277 RESID 39 (A): 0.211 0.156 0.127 -0.217 ----- -0.003 RESID 40 (M): 0.748 0.334 -0.884 0.374 ----- 0.471 RESID 41 (K): -0.464 0.113 -1.720 -1.146 ----- ----- RESID 42 (M): 2.477 0.141 -0.155 -1.126 ----- 0.116 RESID 43 (I): 6.605 -0.187 -0.370 ----- ----- 0.412 RESID 44 (I): -0.484 ----- -0.995 ----- ----- -0.130 RESID 45 (N): 1.758 0.138 ----- -1.500 ----- 0.127 RESID 46 (D): 2.252 -0.044 ----- 0.909 ----- 0.009 RESID 47 (P): ----- 0.174 -0.606 -0.596 ----- ----- RESID 48 (R): 0.868 0.087 0.268 -1.349 ----- 0.089 RESID 49 (Y): 0.962 -0.235 0.823 1.908 ----- -0.314 RESID 50 (S): -1.808 0.110 -0.625 -1.319 ----- -0.028 RESID 51 (A): 0.333 -0.087 -0.720 -0.821 ----- -0.322 RESID 52 (L): -0.279 ----- -0.883 ----- ----- 0.006 RESID 53 (A): -0.274 0.248 -1.187 -1.708 ----- -0.390 RESID 54 (K): 0.136 0.105 -1.231 -2.241 ----- 0.010 RESID 55 (L): -0.308 ----- -0.102 ----- ----- -0.235 RESID 56 (S): 1.010 -0.281 ----- -2.278 ----- -0.402 RESID 57 (E): 1.621 ----- ----- -0.893 ----- 0.232 RESID 58 (K): 3.276 ----- -0.192 -1.694 ----- 0.175 DATA CS_STAT_INFO N RMS: 1.790 ppm Count: 45 Average Difference: -0.926 +/- 1.549 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 39 Average Difference: -0.053 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 41 Average Difference: 0.606 +/- 0.706 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 40 Average Difference: 0.746 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 44 Average Difference: 0.000 +/- 0.352 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 12 (N): N 119.980 119.980 119.628 0.352 RESID 12 (N): HA 4.692 4.692 4.686 0.006 RESID 12 (N): CA 53.862 53.862 55.197 -1.335 RESID 12 (N): H 8.406 8.406 8.821 -0.415 RESID 13 (T): N 112.320 112.320 109.333 2.987 RESID 13 (T): HA 4.435 4.435 4.666 -0.231 RESID 13 (T): C 174.968 174.968 174.811 0.157 RESID 13 (T): CA 61.114 61.114 60.431 0.683 RESID 13 (T): H 7.868 7.868 7.673 0.195 RESID 14 (K): N 122.764 122.764 120.390 2.374 RESID 14 (K): HA 4.220 4.220 4.001 0.219 RESID 14 (K): C 177.768 177.768 178.672 -0.904 RESID 14 (K): CA 58.108 58.108 60.166 -2.058 RESID 14 (K): H 9.495 9.495 8.753 0.742 RESID 15 (E): N 120.850 120.850 118.377 2.473 RESID 15 (E): HA 4.122 4.122 4.130 -0.008 RESID 15 (E): C 177.989 177.989 179.132 -1.143 RESID 15 (E): CA 58.487 58.487 59.125 -0.638 RESID 15 (E): H 8.304 8.304 8.146 0.158 RESID 16 (E): N 121.042 121.042 119.662 1.380 RESID 16 (E): HA 4.195 4.195 4.192 0.003 RESID 16 (E): C 177.809 177.809 178.911 -1.102 RESID 16 (E): CA 58.063 58.063 58.895 -0.832 RESID 16 (E): H 8.165 8.165 7.665 0.500 RESID 17 (A): N 123.692 123.692 122.345 1.347 RESID 17 (A): HA 3.857 3.857 3.617 0.240 RESID 17 (A): C 178.494 178.494 179.584 -1.090 RESID 17 (A): CA 54.016 54.016 54.928 -0.912 RESID 17 (A): H 7.929 7.929 7.919 0.010 RESID 18 (K): N 119.118 119.118 118.929 0.189 RESID 18 (K): HA 4.063 4.063 4.110 -0.047 RESID 18 (K): C 178.031 178.031 178.925 -0.894 RESID 18 (K): CA 58.710 58.710 59.662 -0.952 RESID 18 (K): H 7.962 7.962 7.903 0.059 RESID 19 (Q): N 119.841 119.841 119.174 0.667 RESID 19 (Q): C 176.953 176.953 178.083 -1.130 RESID 19 (Q): CA 57.371 57.371 58.566 -1.195 RESID 19 (Q): H 7.999 7.999 8.059 -0.060 RESID 20 (A): N 123.397 123.397 122.371 1.026 RESID 20 (A): HA 4.185 4.185 4.129 0.056 RESID 20 (A): C 178.456 178.456 179.507 -1.051 RESID 20 (A): CA 54.148 54.148 54.727 -0.579 RESID 20 (A): H 8.007 8.007 7.788 0.219 RESID 21 (F): N 119.266 119.266 117.915 1.351 RESID 21 (F): HA 4.327 4.327 4.034 0.293 RESID 21 (F): C 176.183 176.183 177.931 -1.748 RESID 21 (F): CA 59.670 59.670 61.804 -2.134 RESID 21 (F): H 8.049 8.049 7.895 0.154 RESID 22 (K): N 120.665 120.665 119.284 1.381 RESID 22 (K): HA 3.990 3.990 3.969 0.021 RESID 22 (K): C 178.052 178.052 179.153 -1.101 RESID 22 (K): CA 58.903 58.903 60.119 -1.216 RESID 22 (K): H 7.912 7.912 8.346 -0.434 RESID 23 (E): N 120.435 120.435 119.473 0.962 RESID 23 (E): HA 4.132 4.132 4.039 0.093 RESID 23 (E): C 177.367 177.367 178.968 -1.601 RESID 23 (E): CA 58.106 58.106 59.250 -1.144 RESID 23 (E): H 8.073 8.073 8.184 -0.111 RESID 24 (A): N 123.786 123.786 122.717 1.069 RESID 24 (A): HA 4.099 4.099 3.546 0.553 RESID 24 (A): C 178.713 178.713 179.497 -0.784 RESID 24 (A): CA 54.248 54.248 54.605 -0.357 RESID 24 (A): H 8.057 8.057 8.009 0.048 RESID 25 (L): N 119.319 119.319 119.184 0.135 RESID 25 (L): C 178.595 178.595 179.046 -0.451 RESID 25 (L): H 7.892 7.892 8.263 -0.371 RESID 26 (K): N 120.783 120.783 119.154 1.629 RESID 26 (K): HA 4.374 4.374 3.986 0.388 RESID 26 (K): C 177.655 177.655 179.552 -1.897 RESID 26 (K): CA 58.024 58.024 60.079 -2.055 RESID 26 (K): H 7.803 7.803 7.978 -0.175 RESID 27 (E): N 120.184 120.184 120.251 -0.067 RESID 27 (E): HA 4.212 4.212 4.173 0.039 RESID 27 (E): C 176.628 176.628 177.874 -1.246 RESID 27 (E): CA 57.339 57.339 58.743 -1.404 RESID 27 (E): H 8.016 8.016 8.049 -0.033 RESID 28 (K): N 119.854 119.854 116.571 3.283 RESID 28 (K): HA 4.265 4.265 4.457 -0.192 RESID 28 (K): C 176.019 176.019 175.876 0.143 RESID 28 (K): CA 55.918 55.918 54.226 1.692 RESID 28 (K): H 8.101 8.101 7.692 0.409 RESID 29 (R): N 120.694 120.694 117.911 2.783 RESID 29 (R): HA 4.252 4.252 3.954 0.298 RESID 29 (R): C 176.036 176.036 175.969 0.067 RESID 29 (R): CA 56.321 56.321 56.889 -0.568 RESID 29 (R): H 8.170 8.170 7.675 0.495 RESID 30 (V): N 121.196 121.196 120.619 0.577 RESID 30 (V): H 7.961 7.961 7.929 0.032 RESID 31 (P): HA 4.416 4.416 4.453 -0.037 RESID 31 (P): C 177.177 177.177 177.561 -0.384 RESID 31 (P): CA 62.849 62.849 63.047 -0.198 RESID 32 (S): N 116.064 116.064 117.366 -1.302 RESID 32 (S): HA 4.322 4.322 4.214 0.108 RESID 32 (S): C 174.622 174.622 174.703 -0.081 RESID 32 (S): CA 59.338 59.338 60.830 -1.492 RESID 32 (S): H 8.399 8.399 8.707 -0.308 RESID 33 (N): N 119.120 119.120 118.830 0.290 RESID 33 (N): HA 4.705 4.705 4.790 -0.085 RESID 33 (N): C 175.221 175.221 174.593 0.628 RESID 33 (N): CA 52.789 52.789 53.012 -0.223 RESID 33 (N): H 8.235 8.235 8.040 0.195 RESID 34 (A): N 123.533 123.533 123.527 0.006 RESID 34 (A): HA 4.289 4.289 4.469 -0.180 RESID 34 (A): C 178.235 178.235 177.094 1.141 RESID 34 (A): CA 52.847 52.847 51.886 0.961 RESID 34 (A): H 7.948 7.948 7.419 0.529 RESID 35 (S): N 115.510 115.510 118.731 -3.221 RESID 35 (S): HA 4.535 4.535 4.502 0.033 RESID 35 (S): C 175.129 175.129 175.511 -0.382 RESID 35 (S): CA 57.986 57.986 56.908 1.078 RESID 35 (S): H 8.255 8.255 8.232 0.023 RESID 36 (W): N 123.351 123.351 124.156 -0.805 RESID 36 (W): HA 4.313 4.313 4.328 -0.015 RESID 36 (W): C 177.081 177.081 177.491 -0.410 RESID 36 (W): CA 59.360 59.360 60.481 -1.121 RESID 36 (W): H 8.083 8.083 9.040 -0.957 RESID 37 (E): N 119.014 119.014 119.077 -0.063 RESID 37 (E): HA 3.700 3.700 3.557 0.143 RESID 37 (E): C 178.317 178.317 178.176 0.141 RESID 37 (E): CA 59.332 59.332 59.629 -0.297 RESID 37 (E): H 8.070 8.070 8.496 -0.426 RESID 38 (Q): N 118.887 118.887 119.261 -0.374 RESID 38 (Q): HA 4.101 4.101 3.990 0.111 RESID 38 (Q): C 177.593 177.593 178.150 -0.557 RESID 38 (Q): H 7.822 7.822 7.688 0.134 RESID 39 (A): N 122.732 122.732 122.108 0.624 RESID 39 (A): HA 4.056 4.056 3.952 0.104 RESID 39 (A): C 179.122 179.122 179.819 -0.697 RESID 39 (A): CA 54.470 54.470 54.949 -0.479 RESID 39 (A): H 8.118 8.118 8.035 0.083 RESID 40 (M): N 116.548 116.548 116.748 -0.200 RESID 40 (M): HA 4.116 4.116 3.811 0.305 RESID 40 (M): C 177.425 177.425 178.455 -1.030 RESID 40 (M): CA 56.856 56.856 58.721 -1.865 RESID 40 (M): H 8.003 8.003 7.599 0.404 RESID 41 (K): N 119.136 119.136 119.237 -0.101 RESID 41 (K): HA 4.035 4.035 3.917 0.118 RESID 41 (K): C 177.546 177.546 179.305 -1.759 RESID 41 (K): CA 58.454 58.454 59.663 -1.209 RESID 42 (M): N 117.901 117.901 116.229 1.672 RESID 42 (M): HA 4.309 4.309 4.233 0.076 RESID 42 (M): C 177.178 177.178 178.113 -0.935 RESID 42 (M): CA 57.094 57.094 57.820 -0.726 RESID 42 (M): H 7.732 7.732 8.034 -0.302 RESID 43 (I): N 119.588 119.588 112.990 6.598 RESID 43 (I): HA 4.054 4.054 4.340 -0.286 RESID 43 (I): C 176.560 176.560 177.170 -0.610 RESID 43 (I): H 7.766 7.766 7.471 0.295 RESID 44 (I): N 120.275 120.275 120.345 -0.070 RESID 44 (I): C 176.056 176.056 176.931 -0.875 RESID 44 (I): H 7.899 7.899 8.081 -0.182 RESID 45 (N): N 119.135 119.135 117.024 2.111 RESID 45 (N): HA 4.711 4.711 4.608 0.103 RESID 45 (N): CA 53.323 53.323 54.671 -1.348 RESID 45 (N): H 7.900 7.900 7.586 0.314 RESID 46 (D): N 122.730 122.730 120.193 2.537 RESID 46 (D): HA 4.997 4.997 5.042 -0.045 RESID 46 (D): CA 51.864 51.864 50.758 1.106 RESID 46 (D): H 7.854 7.854 7.794 0.060 RESID 47 (P): HA 4.420 4.420 4.321 0.099 RESID 47 (P): C 178.053 178.053 178.639 -0.586 RESID 47 (P): CA 64.209 64.209 64.563 -0.354 RESID 48 (R): N 118.377 118.377 118.658 -0.281 RESID 48 (R): HA 4.061 4.061 3.998 0.063 RESID 48 (R): C 177.487 177.487 177.100 0.387 RESID 48 (R): CA 57.229 57.229 58.331 -1.102 RESID 48 (R): H 8.341 8.341 8.313 0.028 RESID 49 (Y): N 117.876 117.876 117.546 0.330 RESID 49 (Y): HA 4.604 4.604 4.834 -0.230 RESID 49 (Y): C 176.515 176.515 175.693 0.822 RESID 49 (Y): CA 58.172 58.172 55.950 2.222 RESID 49 (Y): H 7.706 7.706 7.920 -0.214 RESID 50 (S): N 115.731 115.731 117.657 -1.926 RESID 50 (S): HA 4.275 4.275 4.150 0.125 RESID 50 (S): C 175.374 175.374 175.976 -0.602 RESID 50 (S): CA 60.656 60.656 62.048 -1.392 RESID 50 (S): H 7.865 7.865 7.650 0.215 RESID 51 (A): N 124.648 124.648 124.599 0.049 RESID 51 (A): HA 4.240 4.240 4.269 -0.029 RESID 51 (A): C 178.939 178.939 179.754 -0.815 RESID 51 (A): CA 53.898 53.898 54.799 -0.901 RESID 51 (A): H 8.236 8.236 8.545 -0.309 RESID 52 (L): N 118.847 118.847 119.467 -0.620 RESID 52 (L): C 178.032 178.032 178.987 -0.955 RESID 52 (L): H 7.863 7.863 7.798 0.065 RESID 53 (A): N 122.637 122.637 122.739 -0.102 RESID 53 (A): HA 4.187 4.187 4.070 0.117 RESID 53 (A): C 178.553 178.553 179.935 -1.382 RESID 53 (A): CA 53.690 53.690 55.258 -1.568 RESID 53 (A): H 7.812 7.812 8.306 -0.494 RESID 54 (K): N 118.359 118.359 118.964 -0.605 RESID 54 (K): HA 4.230 4.230 4.127 0.103 RESID 54 (K): C 177.462 177.462 178.821 -1.359 RESID 54 (K): CA 56.909 56.909 59.241 -2.332 RESID 54 (K): H 7.829 7.829 8.020 -0.191 RESID 55 (L): N 121.619 121.619 121.580 0.039 RESID 55 (L): C 177.949 177.949 178.312 -0.363 RESID 55 (L): H 7.740 7.740 8.134 -0.394 RESID 56 (S): N 115.311 115.311 114.314 0.997 RESID 56 (S): HA 4.233 4.233 4.337 -0.104 RESID 56 (S): CA 59.078 59.078 61.302 -2.224 RESID 56 (S): H 7.965 7.965 8.403 -0.438 RESID 57 (E): N 122.414 122.414 120.803 1.611 RESID 57 (E): CA 56.682 56.682 57.640 -0.958 RESID 57 (E): H 8.059 8.059 7.819 0.240 RESID 58 (K): N 121.832 121.832 118.839 2.993 RESID 58 (K): C 176.820 176.820 177.291 -0.471 RESID 58 (K): CA 56.768 56.768 58.624 -1.856 RESID 58 (K): H 8.097 8.097 7.982 0.115 N HA C CA CB H RESID 13 (T): 2.987 -0.231 0.157 0.683 ----- 0.195 RESID 14 (K): 2.374 0.219 -0.904 -2.058 ----- 0.742 RESID 15 (E): 2.473 -0.008 -1.143 -0.638 ----- 0.158 RESID 16 (E): 1.380 0.003 -1.102 -0.832 ----- 0.500 RESID 17 (A): 1.347 0.240 -1.090 -0.912 ----- 0.010 RESID 18 (K): 0.189 -0.047 -0.894 -0.952 ----- 0.059 RESID 19 (Q): 0.667 ----- -1.130 -1.195 ----- -0.060 RESID 20 (A): 1.026 0.056 -1.051 -0.579 ----- 0.219 RESID 21 (F): 1.351 0.293 -1.748 -2.134 ----- 0.154 RESID 22 (K): 1.381 0.021 -1.101 -1.216 ----- -0.434 RESID 23 (E): 0.962 0.093 -1.601 -1.144 ----- -0.111 RESID 24 (A): 1.069 0.553 -0.784 -0.357 ----- 0.048 RESID 25 (L): 0.135 ----- -0.451 ----- ----- -0.371 RESID 26 (K): 1.629 0.388 -1.897 -2.055 ----- -0.175 RESID 27 (E): -0.067 0.039 -1.246 -1.404 ----- -0.033 RESID 28 (K): 3.283 -0.192 0.143 1.692 ----- 0.409 RESID 29 (R): 2.783 0.298 0.067 -0.568 ----- 0.495 RESID 30 (V): 0.577 ----- ----- ----- ----- 0.032 RESID 31 (P): ----- -0.037 -0.384 -0.198 ----- ----- RESID 32 (S): -1.302 0.108 -0.081 -1.492 ----- -0.308 RESID 33 (N): 0.290 -0.085 0.628 -0.223 ----- 0.195 RESID 34 (A): 0.006 -0.180 1.141 0.961 ----- 0.529 RESID 35 (S): -3.221 0.033 -0.382 1.078 ----- 0.023 RESID 36 (W): -0.805 -0.015 -0.410 -1.121 ----- -0.957 RESID 37 (E): -0.063 0.143 0.141 -0.297 ----- -0.426 RESID 38 (Q): -0.374 0.111 -0.557 ----- ----- 0.134 RESID 39 (A): 0.624 0.104 -0.697 -0.479 ----- 0.083 RESID 40 (M): -0.200 0.305 -1.030 -1.865 ----- 0.404 RESID 41 (K): -0.101 0.118 -1.759 -1.209 ----- ----- RESID 42 (M): 1.672 0.076 -0.935 -0.726 ----- -0.302 RESID 43 (I): 6.598 -0.286 -0.610 ----- ----- 0.295 RESID 44 (I): -0.070 ----- -0.875 ----- ----- -0.182 RESID 45 (N): 2.111 0.103 ----- -1.348 ----- 0.314 RESID 46 (D): 2.537 -0.045 ----- 1.106 ----- 0.060 RESID 47 (P): ----- 0.099 -0.586 -0.354 ----- ----- RESID 48 (R): -0.281 0.063 0.387 -1.102 ----- 0.028 RESID 49 (Y): 0.330 -0.230 0.822 2.222 ----- -0.214 RESID 50 (S): -1.926 0.125 -0.602 -1.392 ----- 0.215 RESID 51 (A): 0.049 -0.029 -0.815 -0.901 ----- -0.309 RESID 52 (L): -0.620 ----- -0.955 ----- ----- 0.065 RESID 53 (A): -0.102 0.117 -1.382 -1.568 ----- -0.494 RESID 54 (K): -0.605 0.103 -1.359 -2.332 ----- -0.191 RESID 55 (L): 0.039 ----- -0.363 ----- ----- -0.394 RESID 56 (S): 0.997 -0.104 ----- -2.224 ----- -0.438 RESID 57 (E): 1.611 ----- ----- -0.958 ----- 0.240 RESID 58 (K): 2.993 ----- -0.471 -1.856 ----- 0.115 DATA CS_STAT_INFO N RMS: 1.771 ppm Count: 45 Average Difference: -0.802 +/- 1.597 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 39 Average Difference: -0.060 +/- 0.172 ppm DATA CS_STAT_INFO C RMS: 0.949 ppm Count: 41 Average Difference: 0.656 +/- 0.694 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 40 Average Difference: 0.782 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.330 ppm Count: 44 Average Difference: 0.002 +/- 0.334 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 12 (N): N 119.980 119.980 118.218 1.762 RESID 12 (N): HA 4.692 4.692 4.802 -0.110 RESID 12 (N): CA 53.862 53.862 54.914 -1.052 RESID 12 (N): H 8.406 8.406 9.098 -0.692 RESID 13 (T): N 112.320 112.320 110.915 1.405 RESID 13 (T): HA 4.435 4.435 4.768 -0.333 RESID 13 (T): C 174.968 174.968 174.914 0.054 RESID 13 (T): CA 61.114 61.114 60.140 0.974 RESID 13 (T): H 7.868 7.868 7.638 0.230 RESID 14 (K): N 122.764 122.764 120.686 2.078 RESID 14 (K): HA 4.220 4.220 3.956 0.264 RESID 14 (K): C 177.768 177.768 178.615 -0.847 RESID 14 (K): CA 58.108 58.108 60.138 -2.030 RESID 14 (K): H 9.495 9.495 8.719 0.776 RESID 15 (E): N 120.850 120.850 119.490 1.360 RESID 15 (E): HA 4.122 4.122 4.054 0.068 RESID 15 (E): C 177.989 177.989 178.959 -0.970 RESID 15 (E): CA 58.487 58.487 59.611 -1.124 RESID 15 (E): H 8.304 8.304 8.664 -0.360 RESID 16 (E): N 121.042 121.042 119.937 1.105 RESID 16 (E): HA 4.195 4.195 4.067 0.128 RESID 16 (E): C 177.809 177.809 178.841 -1.032 RESID 16 (E): CA 58.063 58.063 59.047 -0.984 RESID 16 (E): H 8.165 8.165 7.918 0.247 RESID 17 (A): N 123.692 123.692 122.439 1.253 RESID 17 (A): HA 3.857 3.857 3.520 0.337 RESID 17 (A): C 178.494 178.494 178.996 -0.502 RESID 17 (A): CA 54.016 54.016 54.920 -0.904 RESID 17 (A): H 7.929 7.929 8.143 -0.214 RESID 18 (K): N 119.118 119.118 117.716 1.402 RESID 18 (K): HA 4.063 4.063 4.087 -0.024 RESID 18 (K): C 178.031 178.031 178.950 -0.919 RESID 18 (K): CA 58.710 58.710 59.544 -0.834 RESID 18 (K): H 7.962 7.962 7.926 0.036 RESID 19 (Q): N 119.841 119.841 119.629 0.212 RESID 19 (Q): C 176.953 176.953 178.030 -1.077 RESID 19 (Q): CA 57.371 57.371 58.591 -1.220 RESID 19 (Q): H 7.999 7.999 7.986 0.014 RESID 20 (A): N 123.397 123.397 121.770 1.627 RESID 20 (A): HA 4.185 4.185 4.278 -0.093 RESID 20 (A): C 178.456 178.456 179.528 -1.072 RESID 20 (A): CA 54.148 54.148 54.453 -0.305 RESID 20 (A): H 8.007 8.007 7.631 0.376 RESID 21 (F): N 119.266 119.266 117.783 1.483 RESID 21 (F): HA 4.327 4.327 3.909 0.418 RESID 21 (F): C 176.183 176.183 178.084 -1.901 RESID 21 (F): CA 59.670 59.670 59.208 0.462 RESID 21 (F): H 8.049 8.049 7.819 0.230 RESID 22 (K): N 120.665 120.665 119.328 1.337 RESID 22 (K): HA 3.990 3.990 3.929 0.060 RESID 22 (K): C 178.052 178.052 179.023 -0.971 RESID 22 (K): CA 58.903 58.903 59.980 -1.077 RESID 22 (K): H 7.912 7.912 8.489 -0.577 RESID 23 (E): N 120.435 120.435 119.629 0.806 RESID 23 (E): HA 4.132 4.132 3.982 0.150 RESID 23 (E): C 177.367 177.367 178.909 -1.542 RESID 23 (E): CA 58.106 58.106 59.332 -1.226 RESID 23 (E): H 8.073 8.073 7.875 0.198 RESID 24 (A): N 123.786 123.786 122.105 1.681 RESID 24 (A): HA 4.099 4.099 3.467 0.632 RESID 24 (A): C 178.713 178.713 179.252 -0.539 RESID 24 (A): CA 54.248 54.248 54.714 -0.466 RESID 24 (A): H 8.057 8.057 7.848 0.209 RESID 25 (L): N 119.319 119.319 119.194 0.125 RESID 25 (L): C 178.595 178.595 178.979 -0.384 RESID 25 (L): H 7.892 7.892 8.146 -0.254 RESID 26 (K): N 120.783 120.783 119.185 1.598 RESID 26 (K): HA 4.374 4.374 3.957 0.417 RESID 26 (K): C 177.655 177.655 179.554 -1.899 RESID 26 (K): CA 58.024 58.024 60.081 -2.057 RESID 26 (K): H 7.803 7.803 8.115 -0.312 RESID 27 (E): N 120.184 120.184 120.643 -0.459 RESID 27 (E): HA 4.212 4.212 4.180 0.032 RESID 27 (E): C 176.628 176.628 177.942 -1.314 RESID 27 (E): CA 57.339 57.339 58.852 -1.513 RESID 27 (E): H 8.016 8.016 7.794 0.222 RESID 28 (K): N 119.854 119.854 115.848 4.006 RESID 28 (K): HA 4.265 4.265 4.459 -0.194 RESID 28 (K): C 176.019 176.019 175.666 0.353 RESID 28 (K): CA 55.918 55.918 54.861 1.058 RESID 28 (K): H 8.101 8.101 7.683 0.418 RESID 29 (R): N 120.694 120.694 117.601 3.093 RESID 29 (R): HA 4.252 4.252 3.932 0.320 RESID 29 (R): C 176.036 176.036 175.913 0.123 RESID 29 (R): CA 56.321 56.321 56.837 -0.516 RESID 29 (R): H 8.170 8.170 7.675 0.495 RESID 30 (V): N 121.196 121.196 120.609 0.587 RESID 30 (V): H 7.961 7.961 7.916 0.045 RESID 31 (P): HA 4.416 4.416 4.444 -0.028 RESID 31 (P): C 177.177 177.177 177.127 0.050 RESID 31 (P): CA 62.849 62.849 62.978 -0.129 RESID 32 (S): N 116.064 116.064 116.852 -0.788 RESID 32 (S): HA 4.322 4.322 4.219 0.103 RESID 32 (S): C 174.622 174.622 174.919 -0.297 RESID 32 (S): CA 59.338 59.338 60.432 -1.094 RESID 32 (S): H 8.399 8.399 8.603 -0.204 RESID 33 (N): N 119.120 119.120 117.959 1.161 RESID 33 (N): HA 4.705 4.705 4.767 -0.062 RESID 33 (N): C 175.221 175.221 174.726 0.495 RESID 33 (N): CA 52.789 52.789 53.091 -0.302 RESID 33 (N): H 8.235 8.235 8.063 0.171 RESID 34 (A): N 123.533 123.533 123.024 0.509 RESID 34 (A): HA 4.289 4.289 4.542 -0.253 RESID 34 (A): C 178.235 178.235 177.484 0.751 RESID 34 (A): CA 52.847 52.847 51.596 1.251 RESID 34 (A): H 7.948 7.948 7.409 0.539 RESID 35 (S): N 115.510 115.510 118.886 -3.376 RESID 35 (S): HA 4.535 4.535 4.617 -0.082 RESID 35 (S): C 175.129 175.129 175.486 -0.357 RESID 35 (S): CA 57.986 57.986 57.104 0.882 RESID 35 (S): H 8.255 8.255 8.912 -0.656 RESID 36 (W): N 123.351 123.351 124.792 -1.441 RESID 36 (W): HA 4.313 4.313 4.302 0.011 RESID 36 (W): C 177.081 177.081 177.559 -0.478 RESID 36 (W): CA 59.360 59.360 61.338 -1.978 RESID 36 (W): H 8.083 8.083 9.117 -1.034 RESID 37 (E): N 119.014 119.014 118.508 0.506 RESID 37 (E): HA 3.700 3.700 3.797 -0.097 RESID 37 (E): C 178.317 178.317 178.520 -0.203 RESID 37 (E): CA 59.332 59.332 60.031 -0.699 RESID 37 (E): H 8.070 8.070 8.671 -0.601 RESID 38 (Q): N 118.887 118.887 118.630 0.257 RESID 38 (Q): HA 4.101 4.101 3.955 0.146 RESID 38 (Q): C 177.593 177.593 178.490 -0.897 RESID 38 (Q): H 7.822 7.822 7.679 0.143 RESID 39 (A): N 122.732 122.732 122.966 -0.234 RESID 39 (A): HA 4.056 4.056 3.903 0.153 RESID 39 (A): C 179.122 179.122 179.608 -0.486 RESID 39 (A): CA 54.470 54.470 54.950 -0.480 RESID 39 (A): H 8.118 8.118 8.127 -0.009 RESID 40 (M): N 116.548 116.548 116.606 -0.058 RESID 40 (M): HA 4.116 4.116 3.729 0.387 RESID 40 (M): C 177.425 177.425 178.429 -1.004 RESID 40 (M): CA 56.856 56.856 56.491 0.365 RESID 40 (M): H 8.003 8.003 7.752 0.251 RESID 41 (K): N 119.136 119.136 119.825 -0.689 RESID 41 (K): HA 4.035 4.035 3.901 0.134 RESID 41 (K): C 177.546 177.546 179.107 -1.561 RESID 41 (K): CA 58.454 58.454 59.730 -1.276 RESID 42 (M): N 117.901 117.901 118.161 -0.260 RESID 42 (M): HA 4.309 4.309 4.148 0.161 RESID 42 (M): C 177.178 177.178 178.758 -1.580 RESID 42 (M): CA 57.094 57.094 57.617 -0.523 RESID 42 (M): H 7.732 7.732 7.587 0.145 RESID 43 (I): N 119.588 119.588 119.445 0.143 RESID 43 (I): HA 4.054 4.054 3.644 0.410 RESID 43 (I): C 176.560 176.560 177.794 -1.234 RESID 43 (I): H 7.766 7.766 7.144 0.622 RESID 44 (I): N 120.275 120.275 117.953 2.322 RESID 44 (I): C 176.056 176.056 177.408 -1.352 RESID 44 (I): H 7.899 7.899 7.874 0.025 RESID 45 (N): N 119.135 119.135 116.555 2.580 RESID 45 (N): HA 4.711 4.711 4.545 0.166 RESID 45 (N): CA 53.323 53.323 54.861 -1.538 RESID 45 (N): H 7.900 7.900 7.936 -0.036 RESID 46 (D): N 122.730 122.730 120.340 2.390 RESID 46 (D): HA 4.997 4.997 5.046 -0.049 RESID 46 (D): CA 51.864 51.864 50.942 0.922 RESID 46 (D): H 7.854 7.854 7.561 0.293 RESID 47 (P): HA 4.420 4.420 4.266 0.154 RESID 47 (P): C 178.053 178.053 178.612 -0.559 RESID 47 (P): CA 64.209 64.209 64.738 -0.529 RESID 48 (R): N 118.377 118.377 117.391 0.986 RESID 48 (R): HA 4.061 4.061 3.998 0.063 RESID 48 (R): C 177.487 177.487 177.174 0.313 RESID 48 (R): CA 57.229 57.229 58.494 -1.265 RESID 48 (R): H 8.341 8.341 8.225 0.116 RESID 49 (Y): N 117.876 117.876 116.839 1.037 RESID 49 (Y): HA 4.604 4.604 4.860 -0.256 RESID 49 (Y): C 176.515 176.515 175.377 1.138 RESID 49 (Y): CA 58.172 58.172 56.095 2.077 RESID 49 (Y): H 7.706 7.706 7.969 -0.263 RESID 50 (S): N 115.731 115.731 117.519 -1.788 RESID 50 (S): HA 4.275 4.275 4.162 0.113 RESID 50 (S): C 175.374 175.374 176.122 -0.748 RESID 50 (S): CA 60.656 60.656 61.730 -1.074 RESID 50 (S): H 7.865 7.865 7.921 -0.056 RESID 51 (A): N 124.648 124.648 124.071 0.577 RESID 51 (A): HA 4.240 4.240 4.327 -0.087 RESID 51 (A): C 178.939 178.939 179.540 -0.601 RESID 51 (A): CA 53.898 53.898 54.743 -0.845 RESID 51 (A): H 8.236 8.236 8.578 -0.342 RESID 52 (L): N 118.847 118.847 119.421 -0.574 RESID 52 (L): C 178.032 178.032 178.923 -0.891 RESID 52 (L): H 7.863 7.863 7.786 0.077 RESID 53 (A): N 122.637 122.637 122.829 -0.192 RESID 53 (A): HA 4.187 4.187 3.941 0.246 RESID 53 (A): C 178.553 178.553 179.897 -1.344 RESID 53 (A): CA 53.690 53.690 55.185 -1.495 RESID 53 (A): H 7.812 7.812 8.308 -0.496 RESID 54 (K): N 118.359 118.359 118.765 -0.406 RESID 54 (K): HA 4.230 4.230 4.087 0.143 RESID 54 (K): C 177.462 177.462 178.851 -1.389 RESID 54 (K): CA 56.909 56.909 59.151 -2.243 RESID 54 (K): H 7.829 7.829 7.855 -0.026 RESID 55 (L): N 121.619 121.619 121.191 0.428 RESID 55 (L): C 177.949 177.949 178.902 -0.953 RESID 55 (L): H 7.740 7.740 8.045 -0.305 RESID 56 (S): N 115.311 115.311 113.843 1.468 RESID 56 (S): HA 4.233 4.233 4.488 -0.255 RESID 56 (S): CA 59.078 59.078 61.176 -2.098 RESID 56 (S): H 7.965 7.965 8.311 -0.346 RESID 57 (E): N 122.414 122.414 119.818 2.596 RESID 57 (E): CA 56.682 56.682 56.766 -0.084 RESID 57 (E): H 8.059 8.059 7.828 0.231 RESID 58 (K): N 121.832 121.832 120.771 1.061 RESID 58 (K): C 176.820 176.820 175.102 1.718 RESID 58 (K): CA 56.768 56.768 57.208 -0.440 RESID 58 (K): H 8.097 8.097 7.727 0.370 N HA C CA CB H RESID 13 (T): 1.405 -0.333 0.054 0.974 ----- 0.230 RESID 14 (K): 2.078 0.264 -0.847 -2.030 ----- 0.776 RESID 15 (E): 1.360 0.068 -0.970 -1.124 ----- -0.360 RESID 16 (E): 1.105 0.128 -1.032 -0.984 ----- 0.247 RESID 17 (A): 1.253 0.337 -0.502 -0.904 ----- -0.214 RESID 18 (K): 1.402 -0.024 -0.919 -0.834 ----- 0.036 RESID 19 (Q): 0.212 ----- -1.077 -1.220 ----- 0.014 RESID 20 (A): 1.627 -0.093 -1.072 -0.305 ----- 0.376 RESID 21 (F): 1.483 0.418 -1.901 0.462 ----- 0.230 RESID 22 (K): 1.337 0.060 -0.971 -1.077 ----- -0.577 RESID 23 (E): 0.806 0.150 -1.542 -1.226 ----- 0.198 RESID 24 (A): 1.681 0.632 -0.539 -0.466 ----- 0.209 RESID 25 (L): 0.125 ----- -0.384 ----- ----- -0.254 RESID 26 (K): 1.598 0.417 -1.899 -2.057 ----- -0.312 RESID 27 (E): -0.459 0.032 -1.314 -1.513 ----- 0.222 RESID 28 (K): 4.006 -0.194 0.353 1.058 ----- 0.418 RESID 29 (R): 3.093 0.320 0.123 -0.516 ----- 0.495 RESID 30 (V): 0.587 ----- ----- ----- ----- 0.045 RESID 31 (P): ----- -0.028 0.050 -0.129 ----- ----- RESID 32 (S): -0.788 0.103 -0.297 -1.094 ----- -0.204 RESID 33 (N): 1.161 -0.062 0.495 -0.302 ----- 0.171 RESID 34 (A): 0.509 -0.253 0.751 1.251 ----- 0.539 RESID 35 (S): -3.376 -0.082 -0.357 0.882 ----- -0.656 RESID 36 (W): -1.441 0.011 -0.478 -1.978 ----- -1.034 RESID 37 (E): 0.506 -0.097 -0.203 -0.699 ----- -0.601 RESID 38 (Q): 0.257 0.146 -0.897 ----- ----- 0.143 RESID 39 (A): -0.234 0.153 -0.486 -0.480 ----- -0.009 RESID 40 (M): -0.058 0.387 -1.004 0.365 ----- 0.251 RESID 41 (K): -0.689 0.134 -1.561 -1.276 ----- ----- RESID 42 (M): -0.260 0.161 -1.580 -0.523 ----- 0.145 RESID 43 (I): 0.143 0.410 -1.234 ----- ----- 0.622 RESID 44 (I): 2.322 ----- -1.352 ----- ----- 0.025 RESID 45 (N): 2.580 0.166 ----- -1.538 ----- -0.036 RESID 46 (D): 2.390 -0.049 ----- 0.922 ----- 0.293 RESID 47 (P): ----- 0.154 -0.559 -0.529 ----- ----- RESID 48 (R): 0.986 0.063 0.313 -1.265 ----- 0.116 RESID 49 (Y): 1.037 -0.256 1.138 2.077 ----- -0.263 RESID 50 (S): -1.788 0.113 -0.748 -1.074 ----- -0.056 RESID 51 (A): 0.577 -0.087 -0.601 -0.845 ----- -0.342 RESID 52 (L): -0.574 ----- -0.891 ----- ----- 0.077 RESID 53 (A): -0.192 0.246 -1.344 -1.495 ----- -0.496 RESID 54 (K): -0.406 0.143 -1.389 -2.243 ----- -0.026 RESID 55 (L): 0.428 ----- -0.953 ----- ----- -0.305 RESID 56 (S): 1.468 -0.255 ----- -2.098 ----- -0.346 RESID 57 (E): 2.596 ----- ----- -0.084 ----- 0.231 RESID 58 (K): 1.061 ----- 1.718 -0.440 ----- 0.370 DATA CS_STAT_INFO N RMS: 1.532 ppm Count: 45 Average Difference: -0.771 +/- 1.339 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 39 Average Difference: -0.084 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 41 Average Difference: 0.632 +/- 0.795 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 40 Average Difference: 0.635 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 44 Average Difference: 0.007 +/- 0.382 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 12 (N): N 119.980 119.980 121.249 -1.269 RESID 12 (N): HA 4.692 4.692 4.934 -0.242 RESID 12 (N): CA 53.862 53.862 53.641 0.221 RESID 12 (N): H 8.406 8.406 9.093 -0.687 RESID 13 (T): N 112.320 112.320 114.740 -2.420 RESID 13 (T): HA 4.435 4.435 4.534 -0.099 RESID 13 (T): C 174.968 174.968 174.344 0.624 RESID 13 (T): CA 61.114 61.114 61.381 -0.267 RESID 13 (T): H 7.868 7.868 7.901 -0.033 RESID 14 (K): N 122.764 122.764 126.922 -4.158 RESID 14 (K): HA 4.220 4.220 4.000 0.220 RESID 14 (K): C 177.768 177.768 178.277 -0.509 RESID 14 (K): CA 58.108 58.108 60.590 -2.482 RESID 14 (K): H 9.495 9.495 8.881 0.614 RESID 15 (E): N 120.850 120.850 119.286 1.564 RESID 15 (E): HA 4.122 4.122 4.032 0.090 RESID 15 (E): C 177.989 177.989 178.726 -0.737 RESID 15 (E): CA 58.487 58.487 59.622 -1.135 RESID 15 (E): H 8.304 8.304 8.713 -0.409 RESID 16 (E): N 121.042 121.042 118.696 2.346 RESID 16 (E): HA 4.195 4.195 3.737 0.458 RESID 16 (E): C 177.809 177.809 178.046 -0.237 RESID 16 (E): CA 58.063 58.063 58.340 -0.277 RESID 16 (E): H 8.165 8.165 8.284 -0.119 RESID 17 (A): N 123.692 123.692 122.117 1.575 RESID 17 (A): HA 3.857 3.857 3.787 0.070 RESID 17 (A): C 178.494 178.494 179.716 -1.222 RESID 17 (A): CA 54.016 54.016 55.030 -1.014 RESID 17 (A): H 7.929 7.929 7.697 0.232 RESID 18 (K): N 119.118 119.118 118.330 0.788 RESID 18 (K): HA 4.063 4.063 4.167 -0.104 RESID 18 (K): C 178.031 178.031 179.081 -1.050 RESID 18 (K): CA 58.710 58.710 60.015 -1.305 RESID 18 (K): H 7.962 7.962 8.155 -0.193 RESID 19 (Q): N 119.841 119.841 119.120 0.721 RESID 19 (Q): C 176.953 176.953 178.077 -1.124 RESID 19 (Q): CA 57.371 57.371 58.483 -1.111 RESID 19 (Q): H 7.999 7.999 7.927 0.072 RESID 20 (A): N 123.397 123.397 122.155 1.242 RESID 20 (A): HA 4.185 4.185 4.346 -0.161 RESID 20 (A): C 178.456 178.456 179.574 -1.118 RESID 20 (A): CA 54.148 54.148 54.593 -0.445 RESID 20 (A): H 8.007 8.007 7.717 0.290 RESID 21 (F): N 119.266 119.266 118.006 1.260 RESID 21 (F): HA 4.327 4.327 4.045 0.282 RESID 21 (F): C 176.183 176.183 177.881 -1.698 RESID 21 (F): CA 59.670 59.670 61.846 -2.176 RESID 21 (F): H 8.049 8.049 8.285 -0.236 RESID 22 (K): N 120.665 120.665 119.298 1.367 RESID 22 (K): HA 3.990 3.990 3.964 0.026 RESID 22 (K): C 178.052 178.052 179.053 -1.001 RESID 22 (K): CA 58.903 58.903 60.007 -1.104 RESID 22 (K): H 7.912 7.912 8.112 -0.200 RESID 23 (E): N 120.435 120.435 119.811 0.624 RESID 23 (E): HA 4.132 4.132 4.013 0.119 RESID 23 (E): C 177.367 177.367 178.961 -1.594 RESID 23 (E): CA 58.106 58.106 59.312 -1.206 RESID 23 (E): H 8.073 8.073 8.067 0.006 RESID 24 (A): N 123.786 123.786 122.589 1.197 RESID 24 (A): HA 4.099 4.099 3.707 0.392 RESID 24 (A): C 178.713 178.713 179.217 -0.504 RESID 24 (A): CA 54.248 54.248 54.578 -0.330 RESID 24 (A): H 8.057 8.057 7.963 0.094 RESID 25 (L): N 119.319 119.319 119.787 -0.468 RESID 25 (L): C 178.595 178.595 178.503 0.092 RESID 25 (L): H 7.892 7.892 8.264 -0.372 RESID 26 (K): N 120.783 120.783 117.761 3.022 RESID 26 (K): HA 4.374 4.374 3.986 0.388 RESID 26 (K): C 177.655 177.655 179.488 -1.833 RESID 26 (K): CA 58.024 58.024 59.734 -1.710 RESID 26 (K): H 7.803 7.803 7.940 -0.137 RESID 27 (E): N 120.184 120.184 121.063 -0.879 RESID 27 (E): HA 4.212 4.212 4.181 0.031 RESID 27 (E): C 176.628 176.628 177.980 -1.352 RESID 27 (E): CA 57.339 57.339 58.898 -1.558 RESID 27 (E): H 8.016 8.016 8.076 -0.060 RESID 28 (K): N 119.854 119.854 115.759 4.095 RESID 28 (K): HA 4.265 4.265 4.465 -0.200 RESID 28 (K): C 176.019 176.019 175.725 0.294 RESID 28 (K): CA 55.918 55.918 54.898 1.020 RESID 28 (K): H 8.101 8.101 7.803 0.297 RESID 29 (R): N 120.694 120.694 117.641 3.053 RESID 29 (R): HA 4.252 4.252 3.944 0.308 RESID 29 (R): C 176.036 176.036 175.952 0.084 RESID 29 (R): CA 56.321 56.321 56.844 -0.524 RESID 29 (R): H 8.170 8.170 7.803 0.367 RESID 30 (V): N 121.196 121.196 120.490 0.706 RESID 30 (V): H 7.961 7.961 7.625 0.337 RESID 31 (P): HA 4.416 4.416 4.445 -0.029 RESID 31 (P): C 177.177 177.177 177.135 0.042 RESID 31 (P): CA 62.849 62.849 62.985 -0.136 RESID 32 (S): N 116.064 116.064 117.150 -1.086 RESID 32 (S): HA 4.322 4.322 4.194 0.128 RESID 32 (S): C 174.622 174.622 175.029 -0.407 RESID 32 (S): CA 59.338 59.338 60.568 -1.230 RESID 32 (S): H 8.399 8.399 8.622 -0.223 RESID 33 (N): N 119.120 119.120 117.977 1.143 RESID 33 (N): HA 4.705 4.705 4.727 -0.022 RESID 33 (N): C 175.221 175.221 175.008 0.213 RESID 33 (N): CA 52.789 52.789 53.281 -0.492 RESID 33 (N): H 8.235 8.235 8.084 0.151 RESID 34 (A): N 123.533 123.533 123.455 0.078 RESID 34 (A): HA 4.289 4.289 4.425 -0.136 RESID 34 (A): C 178.235 178.235 176.844 1.391 RESID 34 (A): CA 52.847 52.847 51.997 0.850 RESID 34 (A): H 7.948 7.948 7.506 0.442 RESID 35 (S): N 115.510 115.510 118.388 -2.878 RESID 35 (S): HA 4.535 4.535 4.449 0.086 RESID 35 (S): C 175.129 175.129 175.595 -0.466 RESID 35 (S): CA 57.986 57.986 57.050 0.936 RESID 35 (S): H 8.255 8.255 8.142 0.113 RESID 36 (W): N 123.351 123.351 124.138 -0.787 RESID 36 (W): HA 4.313 4.313 4.328 -0.015 RESID 36 (W): C 177.081 177.081 177.450 -0.369 RESID 36 (W): CA 59.360 59.360 61.265 -1.905 RESID 36 (W): H 8.083 8.083 9.097 -1.014 RESID 37 (E): N 119.014 119.014 117.342 1.672 RESID 37 (E): HA 3.700 3.700 3.689 0.011 RESID 37 (E): C 178.317 178.317 178.693 -0.376 RESID 37 (E): CA 59.332 59.332 59.798 -0.466 RESID 37 (E): H 8.070 8.070 8.658 -0.588 RESID 38 (Q): N 118.887 118.887 119.427 -0.540 RESID 38 (Q): HA 4.101 4.101 4.002 0.099 RESID 38 (Q): C 177.593 177.593 178.031 -0.438 RESID 38 (Q): H 7.822 7.822 7.735 0.087 RESID 39 (A): N 122.732 122.732 122.231 0.501 RESID 39 (A): HA 4.056 4.056 3.882 0.174 RESID 39 (A): C 179.122 179.122 179.411 -0.289 RESID 39 (A): CA 54.470 54.470 55.139 -0.669 RESID 39 (A): H 8.118 8.118 7.892 0.226 RESID 40 (M): N 116.548 116.548 116.712 -0.164 RESID 40 (M): HA 4.116 4.116 3.934 0.182 RESID 40 (M): C 177.425 177.425 178.616 -1.191 RESID 40 (M): CA 56.856 56.856 57.072 -0.216 RESID 40 (M): H 8.003 8.003 7.693 0.310 RESID 41 (K): N 119.136 119.136 119.881 -0.745 RESID 41 (K): HA 4.035 4.035 3.986 0.049 RESID 41 (K): C 177.546 177.546 179.210 -1.664 RESID 41 (K): CA 58.454 58.454 59.759 -1.305 RESID 42 (M): N 117.901 117.901 117.823 0.078 RESID 42 (M): HA 4.309 4.309 4.175 0.134 RESID 42 (M): C 177.178 177.178 178.849 -1.671 RESID 42 (M): CA 57.094 57.094 57.856 -0.762 RESID 42 (M): H 7.732 7.732 7.929 -0.197 RESID 43 (I): N 119.588 119.588 118.880 0.708 RESID 43 (I): HA 4.054 4.054 3.759 0.295 RESID 43 (I): C 176.560 176.560 178.864 -2.304 RESID 43 (I): H 7.766 7.766 7.485 0.281 RESID 44 (I): N 120.275 120.275 120.946 -0.671 RESID 44 (I): C 176.056 176.056 177.192 -1.136 RESID 44 (I): H 7.899 7.899 8.382 -0.483 RESID 45 (N): N 119.135 119.135 116.157 2.978 RESID 45 (N): HA 4.711 4.711 4.578 0.133 RESID 45 (N): CA 53.323 53.323 54.700 -1.377 RESID 45 (N): H 7.900 7.900 7.892 0.008 RESID 46 (D): N 122.730 122.730 120.507 2.223 RESID 46 (D): HA 4.997 4.997 5.033 -0.036 RESID 46 (D): CA 51.864 51.864 51.001 0.863 RESID 46 (D): H 7.854 7.854 7.666 0.188 RESID 47 (P): HA 4.420 4.420 4.257 0.163 RESID 47 (P): C 178.053 178.053 178.473 -0.420 RESID 47 (P): CA 64.209 64.209 64.727 -0.518 RESID 48 (R): N 118.377 118.377 117.140 1.237 RESID 48 (R): HA 4.061 4.061 3.963 0.098 RESID 48 (R): C 177.487 177.487 177.013 0.474 RESID 48 (R): CA 57.229 57.229 58.314 -1.085 RESID 48 (R): H 8.341 8.341 8.272 0.069 RESID 49 (Y): N 117.876 117.876 117.272 0.604 RESID 49 (Y): HA 4.604 4.604 4.773 -0.169 RESID 49 (Y): C 176.515 176.515 175.277 1.238 RESID 49 (Y): CA 58.172 58.172 55.902 2.270 RESID 49 (Y): H 7.706 7.706 7.988 -0.282 RESID 50 (S): N 115.731 115.731 117.295 -1.564 RESID 50 (S): HA 4.275 4.275 4.155 0.120 RESID 50 (S): C 175.374 175.374 176.008 -0.634 RESID 50 (S): CA 60.656 60.656 61.364 -0.708 RESID 50 (S): H 7.865 7.865 7.745 0.120 RESID 51 (A): N 124.648 124.648 124.351 0.297 RESID 51 (A): HA 4.240 4.240 4.153 0.087 RESID 51 (A): C 178.939 178.939 179.439 -0.500 RESID 51 (A): CA 53.898 53.898 54.617 -0.719 RESID 51 (A): H 8.236 8.236 8.392 -0.156 RESID 52 (L): N 118.847 118.847 119.680 -0.833 RESID 52 (L): C 178.032 178.032 179.112 -1.080 RESID 52 (L): H 7.863 7.863 7.471 0.392 RESID 53 (A): N 122.637 122.637 120.041 2.596 RESID 53 (A): HA 4.187 4.187 4.062 0.125 RESID 53 (A): C 178.553 178.553 179.584 -1.031 RESID 53 (A): CA 53.690 53.690 55.339 -1.649 RESID 53 (A): H 7.812 7.812 8.193 -0.381 RESID 54 (K): N 118.359 118.359 118.249 0.110 RESID 54 (K): HA 4.230 4.230 4.270 -0.040 RESID 54 (K): C 177.462 177.462 178.629 -1.167 RESID 54 (K): CA 56.909 56.909 58.736 -1.827 RESID 54 (K): H 7.829 7.829 7.499 0.330 RESID 55 (L): N 121.619 121.619 120.594 1.025 RESID 55 (L): C 177.949 177.949 178.656 -0.707 RESID 55 (L): H 7.740 7.740 8.373 -0.633 RESID 56 (S): N 115.311 115.311 114.646 0.665 RESID 56 (S): HA 4.233 4.233 4.351 -0.118 RESID 56 (S): CA 59.078 59.078 61.248 -2.170 RESID 56 (S): H 7.965 7.965 8.553 -0.588 RESID 57 (E): N 122.414 122.414 120.337 2.077 RESID 57 (E): CA 56.682 56.682 57.254 -0.572 RESID 57 (E): H 8.059 8.059 7.848 0.211 RESID 58 (K): N 121.832 121.832 118.807 3.025 RESID 58 (K): C 176.820 176.820 177.195 -0.375 RESID 58 (K): CA 56.768 56.768 58.282 -1.514 RESID 58 (K): H 8.097 8.097 7.862 0.235 N HA C CA CB H RESID 13 (T): -2.420 -0.099 0.624 -0.267 ----- -0.033 RESID 14 (K): -4.158 0.220 -0.509 -2.482 ----- 0.614 RESID 15 (E): 1.564 0.090 -0.737 -1.135 ----- -0.409 RESID 16 (E): 2.346 0.458 -0.237 -0.277 ----- -0.119 RESID 17 (A): 1.575 0.070 -1.222 -1.014 ----- 0.232 RESID 18 (K): 0.788 -0.104 -1.050 -1.305 ----- -0.193 RESID 19 (Q): 0.721 ----- -1.124 -1.111 ----- 0.072 RESID 20 (A): 1.242 -0.161 -1.118 -0.445 ----- 0.290 RESID 21 (F): 1.260 0.282 -1.698 -2.176 ----- -0.236 RESID 22 (K): 1.367 0.026 -1.001 -1.104 ----- -0.200 RESID 23 (E): 0.624 0.119 -1.594 -1.206 ----- 0.006 RESID 24 (A): 1.197 0.392 -0.504 -0.330 ----- 0.094 RESID 25 (L): -0.468 ----- 0.092 ----- ----- -0.372 RESID 26 (K): 3.022 0.388 -1.833 -1.710 ----- -0.137 RESID 27 (E): -0.879 0.031 -1.352 -1.558 ----- -0.060 RESID 28 (K): 4.095 -0.200 0.294 1.020 ----- 0.297 RESID 29 (R): 3.053 0.308 0.084 -0.524 ----- 0.367 RESID 30 (V): 0.706 ----- ----- ----- ----- 0.337 RESID 31 (P): ----- -0.029 0.042 -0.136 ----- ----- RESID 32 (S): -1.086 0.128 -0.407 -1.230 ----- -0.223 RESID 33 (N): 1.143 -0.022 0.213 -0.492 ----- 0.151 RESID 34 (A): 0.078 -0.136 1.391 0.850 ----- 0.442 RESID 35 (S): -2.878 0.086 -0.466 0.936 ----- 0.113 RESID 36 (W): -0.787 -0.015 -0.369 -1.905 ----- -1.014 RESID 37 (E): 1.672 0.011 -0.376 -0.466 ----- -0.588 RESID 38 (Q): -0.540 0.099 -0.438 ----- ----- 0.087 RESID 39 (A): 0.501 0.174 -0.289 -0.669 ----- 0.226 RESID 40 (M): -0.164 0.182 -1.191 -0.216 ----- 0.310 RESID 41 (K): -0.745 0.049 -1.664 -1.305 ----- ----- RESID 42 (M): 0.078 0.134 -1.671 -0.762 ----- -0.197 RESID 43 (I): 0.708 0.295 -2.304 ----- ----- 0.281 RESID 44 (I): -0.671 ----- -1.136 ----- ----- -0.483 RESID 45 (N): 2.978 0.133 ----- -1.377 ----- 0.008 RESID 46 (D): 2.223 -0.036 ----- 0.863 ----- 0.188 RESID 47 (P): ----- 0.163 -0.420 -0.518 ----- ----- RESID 48 (R): 1.237 0.098 0.474 -1.085 ----- 0.069 RESID 49 (Y): 0.604 -0.169 1.238 2.270 ----- -0.282 RESID 50 (S): -1.564 0.120 -0.634 -0.708 ----- 0.120 RESID 51 (A): 0.297 0.087 -0.500 -0.719 ----- -0.156 RESID 52 (L): -0.833 ----- -1.080 ----- ----- 0.392 RESID 53 (A): 2.596 0.125 -1.031 -1.649 ----- -0.381 RESID 54 (K): 0.110 -0.040 -1.167 -1.827 ----- 0.330 RESID 55 (L): 1.025 ----- -0.707 ----- ----- -0.633 RESID 56 (S): 0.665 -0.118 ----- -2.170 ----- -0.588 RESID 57 (E): 2.077 ----- ----- -0.572 ----- 0.211 RESID 58 (K): 3.025 ----- -0.375 -1.514 ----- 0.235 DATA CS_STAT_INFO N RMS: 1.743 ppm Count: 45 Average Difference: -0.580 +/- 1.663 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 39 Average Difference: -0.074 +/- 0.167 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 41 Average Difference: 0.628 +/- 0.798 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 40 Average Difference: 0.745 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 44 Average Difference: 0.035 +/- 0.352 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 12 (N): N 119.980 119.980 118.515 1.465 RESID 12 (N): HA 4.692 4.692 4.783 -0.091 RESID 12 (N): CA 53.862 53.862 55.146 -1.284 RESID 12 (N): H 8.406 8.406 9.066 -0.660 RESID 13 (T): N 112.320 112.320 111.940 0.380 RESID 13 (T): HA 4.435 4.435 4.756 -0.321 RESID 13 (T): C 174.968 174.968 175.240 -0.272 RESID 13 (T): CA 61.114 61.114 60.250 0.864 RESID 13 (T): H 7.868 7.868 7.759 0.109 RESID 14 (K): N 122.764 122.764 120.692 2.072 RESID 14 (K): HA 4.220 4.220 3.975 0.245 RESID 14 (K): C 177.768 177.768 178.783 -1.015 RESID 14 (K): CA 58.108 58.108 60.322 -2.214 RESID 14 (K): H 9.495 9.495 8.715 0.780 RESID 15 (E): N 120.850 120.850 119.430 1.420 RESID 15 (E): HA 4.122 4.122 4.083 0.039 RESID 15 (E): C 177.989 177.989 179.020 -1.031 RESID 15 (E): CA 58.487 58.487 59.660 -1.173 RESID 15 (E): H 8.304 8.304 8.686 -0.382 RESID 16 (E): N 121.042 121.042 119.945 1.097 RESID 16 (E): HA 4.195 4.195 4.123 0.072 RESID 16 (E): C 177.809 177.809 178.998 -1.189 RESID 16 (E): CA 58.063 58.063 59.104 -1.041 RESID 16 (E): H 8.165 8.165 7.960 0.205 RESID 17 (A): N 123.692 123.692 122.573 1.119 RESID 17 (A): HA 3.857 3.857 4.040 -0.183 RESID 17 (A): C 178.494 178.494 179.555 -1.061 RESID 17 (A): CA 54.016 54.016 55.300 -1.284 RESID 17 (A): H 7.929 7.929 8.317 -0.388 RESID 18 (K): N 119.118 119.118 118.791 0.327 RESID 18 (K): HA 4.063 4.063 4.029 0.034 RESID 18 (K): C 178.031 178.031 178.983 -0.952 RESID 18 (K): CA 58.710 58.710 59.596 -0.886 RESID 18 (K): H 7.962 7.962 8.029 -0.067 RESID 19 (Q): N 119.841 119.841 119.476 0.365 RESID 19 (Q): C 176.953 176.953 178.124 -1.171 RESID 19 (Q): CA 57.371 57.371 58.508 -1.137 RESID 19 (Q): H 7.999 7.999 8.019 -0.020 RESID 20 (A): N 123.397 123.397 122.464 0.933 RESID 20 (A): HA 4.185 4.185 3.913 0.272 RESID 20 (A): C 178.456 178.456 179.097 -0.641 RESID 20 (A): CA 54.148 54.148 54.389 -0.241 RESID 20 (A): H 8.007 8.007 7.947 0.060 RESID 21 (F): N 119.266 119.266 119.587 -0.321 RESID 21 (F): HA 4.327 4.327 3.836 0.491 RESID 21 (F): C 176.183 176.183 177.189 -1.006 RESID 21 (F): CA 59.670 59.670 61.900 -2.230 RESID 21 (F): H 8.049 8.049 8.263 -0.214 RESID 22 (K): N 120.665 120.665 118.488 2.177 RESID 22 (K): HA 3.990 3.990 3.848 0.142 RESID 22 (K): C 178.052 178.052 178.593 -0.541 RESID 22 (K): CA 58.903 58.903 59.685 -0.783 RESID 22 (K): H 7.912 7.912 8.378 -0.466 RESID 23 (E): N 120.435 120.435 120.244 0.191 RESID 23 (E): HA 4.132 4.132 3.916 0.216 RESID 23 (E): C 177.367 177.367 178.440 -1.073 RESID 23 (E): CA 58.106 58.106 59.418 -1.312 RESID 23 (E): H 8.073 8.073 7.906 0.167 RESID 24 (A): N 123.786 123.786 122.089 1.697 RESID 24 (A): HA 4.099 4.099 3.563 0.536 RESID 24 (A): C 178.713 178.713 179.368 -0.655 RESID 24 (A): CA 54.248 54.248 54.316 -0.068 RESID 24 (A): H 8.057 8.057 7.504 0.553 RESID 25 (L): N 119.319 119.319 119.793 -0.474 RESID 25 (L): C 178.595 178.595 178.346 0.249 RESID 25 (L): H 7.892 7.892 7.968 -0.076 RESID 26 (K): N 120.783 120.783 117.981 2.802 RESID 26 (K): HA 4.374 4.374 3.961 0.413 RESID 26 (K): C 177.655 177.655 179.655 -2.000 RESID 26 (K): CA 58.024 58.024 59.674 -1.650 RESID 26 (K): H 7.803 7.803 7.916 -0.113 RESID 27 (E): N 120.184 120.184 119.653 0.531 RESID 27 (E): HA 4.212 4.212 4.115 0.097 RESID 27 (E): C 176.628 176.628 178.819 -2.191 RESID 27 (E): CA 57.339 57.339 58.831 -1.492 RESID 27 (E): H 8.016 8.016 8.015 0.001 RESID 28 (K): N 119.854 119.854 119.118 0.736 RESID 28 (K): HA 4.265 4.265 4.454 -0.189 RESID 28 (K): C 176.019 176.019 176.036 -0.017 RESID 28 (K): CA 55.918 55.918 55.120 0.798 RESID 28 (K): H 8.101 8.101 7.806 0.295 RESID 29 (R): N 120.694 120.694 117.436 3.258 RESID 29 (R): HA 4.252 4.252 3.940 0.312 RESID 29 (R): C 176.036 176.036 175.863 0.173 RESID 29 (R): CA 56.321 56.321 57.050 -0.729 RESID 29 (R): H 8.170 8.170 7.690 0.480 RESID 30 (V): N 121.196 121.196 120.347 0.849 RESID 30 (V): H 7.961 7.961 7.539 0.422 RESID 31 (P): HA 4.416 4.416 4.441 -0.025 RESID 31 (P): C 177.177 177.177 177.096 0.081 RESID 31 (P): CA 62.849 62.849 63.010 -0.161 RESID 32 (S): N 116.064 116.064 116.840 -0.776 RESID 32 (S): HA 4.322 4.322 4.222 0.100 RESID 32 (S): C 174.622 174.622 174.919 -0.297 RESID 32 (S): CA 59.338 59.338 60.450 -1.112 RESID 32 (S): H 8.399 8.399 8.605 -0.206 RESID 33 (N): N 119.120 119.120 118.085 1.035 RESID 33 (N): HA 4.705 4.705 4.773 -0.068 RESID 33 (N): C 175.221 175.221 174.677 0.544 RESID 33 (N): CA 52.789 52.789 53.107 -0.318 RESID 33 (N): H 8.235 8.235 8.062 0.173 RESID 34 (A): N 123.533 123.533 122.913 0.620 RESID 34 (A): HA 4.289 4.289 4.685 -0.396 RESID 34 (A): C 178.235 178.235 177.498 0.737 RESID 34 (A): CA 52.847 52.847 51.386 1.461 RESID 34 (A): H 7.948 7.948 7.436 0.512 RESID 35 (S): N 115.510 115.510 119.674 -4.164 RESID 35 (S): HA 4.535 4.535 4.604 -0.069 RESID 35 (S): C 175.129 175.129 175.497 -0.368 RESID 35 (S): CA 57.986 57.986 57.271 0.715 RESID 35 (S): H 8.255 8.255 8.971 -0.716 RESID 36 (W): N 123.351 123.351 123.881 -0.530 RESID 36 (W): HA 4.313 4.313 4.469 -0.156 RESID 36 (W): C 177.081 177.081 177.548 -0.467 RESID 36 (W): CA 59.360 59.360 61.677 -2.317 RESID 36 (W): H 8.083 8.083 9.154 -1.071 RESID 37 (E): N 119.014 119.014 117.874 1.140 RESID 37 (E): HA 3.700 3.700 3.987 -0.287 RESID 37 (E): C 178.317 178.317 178.933 -0.616 RESID 37 (E): CA 59.332 59.332 60.075 -0.743 RESID 37 (E): H 8.070 8.070 8.833 -0.763 RESID 38 (Q): N 118.887 118.887 119.273 -0.386 RESID 38 (Q): HA 4.101 4.101 4.056 0.045 RESID 38 (Q): C 177.593 177.593 178.495 -0.902 RESID 38 (Q): H 7.822 7.822 7.866 -0.044 RESID 39 (A): N 122.732 122.732 122.973 -0.241 RESID 39 (A): HA 4.056 4.056 3.962 0.094 RESID 39 (A): C 179.122 179.122 179.122 0.000 RESID 39 (A): CA 54.470 54.470 55.022 -0.552 RESID 39 (A): H 8.118 8.118 8.420 -0.302 RESID 40 (M): N 116.548 116.548 118.141 -1.593 RESID 40 (M): HA 4.116 4.116 3.898 0.218 RESID 40 (M): C 177.425 177.425 178.179 -0.754 RESID 40 (M): CA 56.856 56.856 59.092 -2.236 RESID 40 (M): H 8.003 8.003 8.125 -0.122 RESID 41 (K): N 119.136 119.136 118.791 0.345 RESID 41 (K): HA 4.035 4.035 3.948 0.087 RESID 41 (K): C 177.546 177.546 179.170 -1.624 RESID 41 (K): CA 58.454 58.454 59.665 -1.211 RESID 42 (M): N 117.901 117.901 118.622 -0.721 RESID 42 (M): HA 4.309 4.309 4.073 0.236 RESID 42 (M): C 177.178 177.178 178.779 -1.601 RESID 42 (M): CA 57.094 57.094 59.151 -2.057 RESID 42 (M): H 7.732 7.732 7.824 -0.092 RESID 43 (I): N 119.588 119.588 119.452 0.136 RESID 43 (I): HA 4.054 4.054 3.736 0.318 RESID 43 (I): C 176.560 176.560 177.659 -1.099 RESID 43 (I): H 7.766 7.766 7.710 0.056 RESID 44 (I): N 120.275 120.275 117.810 2.465 RESID 44 (I): C 176.056 176.056 177.399 -1.343 RESID 44 (I): H 7.899 7.899 8.080 -0.181 RESID 45 (N): N 119.135 119.135 116.665 2.470 RESID 45 (N): HA 4.711 4.711 4.509 0.202 RESID 45 (N): CA 53.323 53.323 54.926 -1.603 RESID 45 (N): H 7.900 7.900 7.744 0.156 RESID 46 (D): N 122.730 122.730 119.771 2.959 RESID 46 (D): HA 4.997 4.997 4.895 0.102 RESID 46 (D): CA 51.864 51.864 50.709 1.155 RESID 46 (D): H 7.854 7.854 7.395 0.459 RESID 47 (P): HA 4.420 4.420 4.212 0.208 RESID 47 (P): C 178.053 178.053 178.571 -0.518 RESID 47 (P): CA 64.209 64.209 64.787 -0.578 RESID 48 (R): N 118.377 118.377 117.044 1.333 RESID 48 (R): HA 4.061 4.061 4.094 -0.033 RESID 48 (R): C 177.487 177.487 177.879 -0.392 RESID 48 (R): CA 57.229 57.229 58.754 -1.525 RESID 48 (R): H 8.341 8.341 8.069 0.272 RESID 49 (Y): N 117.876 117.876 116.898 0.978 RESID 49 (Y): HA 4.604 4.604 4.773 -0.169 RESID 49 (Y): C 176.515 176.515 176.529 -0.014 RESID 49 (Y): CA 58.172 58.172 54.693 3.479 RESID 49 (Y): H 7.706 7.706 7.939 -0.233 RESID 50 (S): N 115.731 115.731 117.545 -1.814 RESID 50 (S): HA 4.275 4.275 4.150 0.125 RESID 50 (S): C 175.374 175.374 175.952 -0.578 RESID 50 (S): CA 60.656 60.656 62.118 -1.462 RESID 50 (S): H 7.865 7.865 7.804 0.061 RESID 51 (A): N 124.648 124.648 124.486 0.162 RESID 51 (A): HA 4.240 4.240 4.308 -0.068 RESID 51 (A): C 178.939 178.939 179.756 -0.817 RESID 51 (A): CA 53.898 53.898 54.949 -1.051 RESID 51 (A): H 8.236 8.236 8.486 -0.250 RESID 52 (L): N 118.847 118.847 118.475 0.372 RESID 52 (L): C 178.032 178.032 178.978 -0.946 RESID 52 (L): H 7.863 7.863 7.856 0.007 RESID 53 (A): N 122.637 122.637 123.876 -1.239 RESID 53 (A): HA 4.187 4.187 4.024 0.163 RESID 53 (A): C 178.553 178.553 180.115 -1.562 RESID 53 (A): CA 53.690 53.690 55.349 -1.659 RESID 53 (A): H 7.812 7.812 8.312 -0.500 RESID 54 (K): N 118.359 118.359 118.108 0.251 RESID 54 (K): HA 4.230 4.230 4.166 0.064 RESID 54 (K): C 177.462 177.462 179.543 -2.081 RESID 54 (K): CA 56.909 56.909 58.887 -1.978 RESID 54 (K): H 7.829 7.829 7.980 -0.151 RESID 55 (L): N 121.619 121.619 122.407 -0.788 RESID 55 (L): C 177.949 177.949 178.479 -0.530 RESID 55 (L): H 7.740 7.740 7.649 0.091 RESID 56 (S): N 115.311 115.311 114.067 1.244 RESID 56 (S): HA 4.233 4.233 4.354 -0.121 RESID 56 (S): CA 59.078 59.078 61.555 -2.477 RESID 56 (S): H 7.965 7.965 8.434 -0.469 RESID 57 (E): N 122.414 122.414 120.675 1.739 RESID 57 (E): CA 56.682 56.682 57.592 -0.910 RESID 57 (E): H 8.059 8.059 7.884 0.175 RESID 58 (K): N 121.832 121.832 117.646 4.186 RESID 58 (K): C 176.820 176.820 176.225 0.595 RESID 58 (K): CA 56.768 56.768 56.541 0.227 RESID 58 (K): H 8.097 8.097 7.901 0.196 N HA C CA CB H RESID 13 (T): 0.380 -0.321 -0.272 0.864 ----- 0.109 RESID 14 (K): 2.072 0.245 -1.015 -2.214 ----- 0.780 RESID 15 (E): 1.420 0.039 -1.031 -1.173 ----- -0.382 RESID 16 (E): 1.097 0.072 -1.189 -1.041 ----- 0.205 RESID 17 (A): 1.119 -0.183 -1.061 -1.284 ----- -0.388 RESID 18 (K): 0.327 0.034 -0.952 -0.886 ----- -0.067 RESID 19 (Q): 0.365 ----- -1.171 -1.137 ----- -0.020 RESID 20 (A): 0.933 0.272 -0.641 -0.241 ----- 0.060 RESID 21 (F): -0.321 0.491 -1.006 -2.230 ----- -0.214 RESID 22 (K): 2.177 0.142 -0.541 -0.783 ----- -0.466 RESID 23 (E): 0.191 0.216 -1.073 -1.312 ----- 0.167 RESID 24 (A): 1.697 0.536 -0.655 -0.068 ----- 0.553 RESID 25 (L): -0.474 ----- 0.249 ----- ----- -0.076 RESID 26 (K): 2.802 0.413 -2.000 -1.650 ----- -0.113 RESID 27 (E): 0.531 0.097 -2.191 -1.492 ----- 0.001 RESID 28 (K): 0.736 -0.189 -0.017 0.798 ----- 0.295 RESID 29 (R): 3.258 0.312 0.173 -0.729 ----- 0.480 RESID 30 (V): 0.849 ----- ----- ----- ----- 0.422 RESID 31 (P): ----- -0.025 0.081 -0.161 ----- ----- RESID 32 (S): -0.776 0.100 -0.297 -1.112 ----- -0.206 RESID 33 (N): 1.035 -0.068 0.544 -0.318 ----- 0.173 RESID 34 (A): 0.620 -0.396 0.737 1.461 ----- 0.512 RESID 35 (S): -4.164 -0.069 -0.368 0.715 ----- -0.716 RESID 36 (W): -0.530 -0.156 -0.467 -2.317 ----- -1.071 RESID 37 (E): 1.140 -0.287 -0.616 -0.743 ----- -0.763 RESID 38 (Q): -0.386 0.045 -0.902 ----- ----- -0.044 RESID 39 (A): -0.241 0.094 0.000 -0.552 ----- -0.302 RESID 40 (M): -1.593 0.218 -0.754 -2.236 ----- -0.122 RESID 41 (K): 0.345 0.087 -1.624 -1.211 ----- ----- RESID 42 (M): -0.721 0.236 -1.601 -2.057 ----- -0.092 RESID 43 (I): 0.136 0.318 -1.099 ----- ----- 0.056 RESID 44 (I): 2.465 ----- -1.343 ----- ----- -0.181 RESID 45 (N): 2.470 0.202 ----- -1.603 ----- 0.156 RESID 46 (D): 2.959 0.102 ----- 1.155 ----- 0.459 RESID 47 (P): ----- 0.208 -0.518 -0.578 ----- ----- RESID 48 (R): 1.333 -0.033 -0.392 -1.525 ----- 0.272 RESID 49 (Y): 0.978 -0.169 -0.014 3.479 ----- -0.233 RESID 50 (S): -1.814 0.125 -0.578 -1.462 ----- 0.061 RESID 51 (A): 0.162 -0.068 -0.817 -1.051 ----- -0.250 RESID 52 (L): 0.372 ----- -0.946 ----- ----- 0.007 RESID 53 (A): -1.239 0.163 -1.562 -1.659 ----- -0.500 RESID 54 (K): 0.251 0.064 -2.081 -1.978 ----- -0.151 RESID 55 (L): -0.788 ----- -0.530 ----- ----- 0.091 RESID 56 (S): 1.244 -0.121 ----- -2.477 ----- -0.469 RESID 57 (E): 1.739 ----- ----- -0.910 ----- 0.175 RESID 58 (K): 4.186 ----- 0.595 0.227 ----- 0.196 DATA CS_STAT_INFO N RMS: 1.605 ppm Count: 45 Average Difference: -0.662 +/- 1.479 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 39 Average Difference: -0.068 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 41 Average Difference: 0.706 +/- 0.702 ppm DATA CS_STAT_INFO CA RMS: 1.445 ppm Count: 40 Average Difference: 0.819 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 44 Average Difference: 0.051 +/- 0.377 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 12 (N): N 119.980 119.980 119.794 0.186 RESID 12 (N): HA 4.692 4.692 4.797 -0.105 RESID 12 (N): CA 53.862 53.862 54.247 -0.385 RESID 12 (N): H 8.406 8.406 8.759 -0.353 RESID 13 (T): N 112.320 112.320 115.188 -2.868 RESID 13 (T): HA 4.435 4.435 4.522 -0.087 RESID 13 (T): C 174.968 174.968 174.147 0.821 RESID 13 (T): CA 61.114 61.114 61.444 -0.330 RESID 13 (T): H 7.868 7.868 8.138 -0.270 RESID 14 (K): N 122.764 122.764 127.358 -4.594 RESID 14 (K): HA 4.220 4.220 3.914 0.306 RESID 14 (K): C 177.768 177.768 178.123 -0.355 RESID 14 (K): CA 58.108 58.108 60.313 -2.205 RESID 14 (K): H 9.495 9.495 8.887 0.608 RESID 15 (E): N 120.850 120.850 119.395 1.455 RESID 15 (E): HA 4.122 4.122 3.973 0.149 RESID 15 (E): C 177.989 177.989 178.609 -0.620 RESID 15 (E): CA 58.487 58.487 59.477 -0.990 RESID 15 (E): H 8.304 8.304 8.674 -0.370 RESID 16 (E): N 121.042 121.042 118.736 2.306 RESID 16 (E): HA 4.195 4.195 3.731 0.464 RESID 16 (E): C 177.809 177.809 177.855 -0.046 RESID 16 (E): CA 58.063 58.063 58.260 -0.197 RESID 16 (E): H 8.165 8.165 8.077 0.088 RESID 17 (A): N 123.692 123.692 121.950 1.742 RESID 17 (A): HA 3.857 3.857 3.242 0.615 RESID 17 (A): C 178.494 178.494 179.050 -0.556 RESID 17 (A): CA 54.016 54.016 54.637 -0.621 RESID 17 (A): H 7.929 7.929 7.376 0.553 RESID 18 (K): N 119.118 119.118 117.483 1.635 RESID 18 (K): HA 4.063 4.063 3.811 0.252 RESID 18 (K): C 178.031 178.031 178.796 -0.765 RESID 18 (K): CA 58.710 58.710 59.546 -0.836 RESID 18 (K): H 7.962 7.962 7.917 0.045 RESID 19 (Q): N 119.841 119.841 119.283 0.558 RESID 19 (Q): C 176.953 176.953 177.940 -0.987 RESID 19 (Q): CA 57.371 57.371 58.487 -1.116 RESID 19 (Q): H 7.999 7.999 7.768 0.231 RESID 20 (A): N 123.397 123.397 121.693 1.704 RESID 20 (A): HA 4.185 4.185 3.908 0.277 RESID 20 (A): C 178.456 178.456 179.512 -1.056 RESID 20 (A): CA 54.148 54.148 54.621 -0.473 RESID 20 (A): H 8.007 8.007 7.583 0.424 RESID 21 (F): N 119.266 119.266 117.668 1.598 RESID 21 (F): HA 4.327 4.327 4.043 0.284 RESID 21 (F): C 176.183 176.183 178.090 -1.907 RESID 21 (F): CA 59.670 59.670 59.119 0.551 RESID 21 (F): H 8.049 8.049 7.879 0.170 RESID 22 (K): N 120.665 120.665 119.491 1.174 RESID 22 (K): HA 3.990 3.990 3.925 0.065 RESID 22 (K): C 178.052 178.052 179.045 -0.993 RESID 22 (K): CA 58.903 58.903 60.075 -1.172 RESID 22 (K): H 7.912 7.912 8.403 -0.491 RESID 23 (E): N 120.435 120.435 119.369 1.066 RESID 23 (E): HA 4.132 4.132 3.955 0.177 RESID 23 (E): C 177.367 177.367 178.809 -1.442 RESID 23 (E): CA 58.106 58.106 59.074 -0.968 RESID 23 (E): H 8.073 8.073 7.870 0.203 RESID 24 (A): N 123.786 123.786 123.439 0.347 RESID 24 (A): HA 4.099 4.099 4.277 -0.178 RESID 24 (A): C 178.713 178.713 179.453 -0.740 RESID 24 (A): CA 54.248 54.248 54.858 -0.611 RESID 24 (A): H 8.057 8.057 7.753 0.304 RESID 25 (L): N 119.319 119.319 119.790 -0.471 RESID 25 (L): C 178.595 178.595 178.656 -0.061 RESID 25 (L): H 7.892 7.892 8.348 -0.456 RESID 26 (K): N 120.783 120.783 117.851 2.932 RESID 26 (K): HA 4.374 4.374 3.973 0.401 RESID 26 (K): C 177.655 177.655 179.495 -1.840 RESID 26 (K): CA 58.024 58.024 59.734 -1.710 RESID 26 (K): H 7.803 7.803 8.046 -0.243 RESID 27 (E): N 120.184 120.184 121.099 -0.915 RESID 27 (E): HA 4.212 4.212 4.181 0.031 RESID 27 (E): C 176.628 176.628 178.118 -1.490 RESID 27 (E): CA 57.339 57.339 58.944 -1.605 RESID 27 (E): H 8.016 8.016 8.067 -0.051 RESID 28 (K): N 119.854 119.854 115.612 4.242 RESID 28 (K): HA 4.265 4.265 4.451 -0.186 RESID 28 (K): C 176.019 176.019 175.451 0.568 RESID 28 (K): CA 55.918 55.918 54.892 1.026 RESID 28 (K): H 8.101 8.101 7.736 0.365 RESID 29 (R): N 120.694 120.694 117.919 2.775 RESID 29 (R): HA 4.252 4.252 3.917 0.335 RESID 29 (R): C 176.036 176.036 175.829 0.207 RESID 29 (R): CA 56.321 56.321 56.585 -0.264 RESID 29 (R): H 8.170 8.170 7.650 0.520 RESID 30 (V): N 121.196 121.196 120.579 0.617 RESID 30 (V): H 7.961 7.961 7.670 0.291 RESID 31 (P): HA 4.416 4.416 4.487 -0.071 RESID 31 (P): C 177.177 177.177 177.482 -0.305 RESID 31 (P): CA 62.849 62.849 63.015 -0.166 RESID 32 (S): N 116.064 116.064 117.333 -1.269 RESID 32 (S): HA 4.322 4.322 4.196 0.126 RESID 32 (S): C 174.622 174.622 174.730 -0.108 RESID 32 (S): CA 59.338 59.338 60.877 -1.539 RESID 32 (S): H 8.399 8.399 8.708 -0.309 RESID 33 (N): N 119.120 119.120 118.767 0.353 RESID 33 (N): HA 4.705 4.705 4.768 -0.063 RESID 33 (N): C 175.221 175.221 174.828 0.393 RESID 33 (N): CA 52.789 52.789 53.082 -0.293 RESID 33 (N): H 8.235 8.235 8.017 0.218 RESID 34 (A): N 123.533 123.533 123.567 -0.034 RESID 34 (A): HA 4.289 4.289 4.417 -0.128 RESID 34 (A): C 178.235 178.235 177.101 1.134 RESID 34 (A): CA 52.847 52.847 51.998 0.849 RESID 34 (A): H 7.948 7.948 7.449 0.499 RESID 35 (S): N 115.510 115.510 118.618 -3.108 RESID 35 (S): HA 4.535 4.535 4.447 0.088 RESID 35 (S): C 175.129 175.129 175.585 -0.456 RESID 35 (S): CA 57.986 57.986 57.087 0.899 RESID 35 (S): H 8.255 8.255 8.148 0.107 RESID 36 (W): N 123.351 123.351 124.488 -1.137 RESID 36 (W): HA 4.313 4.313 4.316 -0.003 RESID 36 (W): C 177.081 177.081 177.469 -0.388 RESID 36 (W): CA 59.360 59.360 61.322 -1.962 RESID 36 (W): H 8.083 8.083 9.127 -1.044 RESID 37 (E): N 119.014 119.014 117.364 1.650 RESID 37 (E): HA 3.700 3.700 3.724 -0.024 RESID 37 (E): C 178.317 178.317 178.657 -0.340 RESID 37 (E): CA 59.332 59.332 59.798 -0.466 RESID 37 (E): H 8.070 8.070 8.639 -0.569 RESID 38 (Q): N 118.887 118.887 119.524 -0.637 RESID 38 (Q): HA 4.101 4.101 3.975 0.126 RESID 38 (Q): C 177.593 177.593 178.068 -0.475 RESID 38 (Q): H 7.822 7.822 7.846 -0.024 RESID 39 (A): N 122.732 122.732 122.406 0.326 RESID 39 (A): HA 4.056 4.056 3.937 0.119 RESID 39 (A): C 179.122 179.122 179.713 -0.591 RESID 39 (A): CA 54.470 54.470 55.026 -0.556 RESID 39 (A): H 8.118 8.118 8.128 -0.010 RESID 40 (M): N 116.548 116.548 116.802 -0.254 RESID 40 (M): HA 4.116 4.116 3.740 0.376 RESID 40 (M): C 177.425 177.425 178.551 -1.126 RESID 40 (M): CA 56.856 56.856 56.856 0.000 RESID 40 (M): H 8.003 8.003 7.628 0.375 RESID 41 (K): N 119.136 119.136 119.821 -0.685 RESID 41 (K): HA 4.035 4.035 3.918 0.117 RESID 41 (K): C 177.546 177.546 179.192 -1.646 RESID 41 (K): CA 58.454 58.454 59.752 -1.298 RESID 42 (M): N 117.901 117.901 117.805 0.096 RESID 42 (M): HA 4.309 4.309 4.165 0.144 RESID 42 (M): C 177.178 177.178 178.652 -1.474 RESID 42 (M): CA 57.094 57.094 57.378 -0.284 RESID 42 (M): H 7.732 7.732 7.697 0.035 RESID 43 (I): N 119.588 119.588 118.990 0.598 RESID 43 (I): HA 4.054 4.054 3.676 0.378 RESID 43 (I): C 176.560 176.560 178.992 -2.432 RESID 43 (I): H 7.766 7.766 7.842 -0.076 RESID 44 (I): N 120.275 120.275 119.883 0.392 RESID 44 (I): C 176.056 176.056 177.077 -1.021 RESID 44 (I): H 7.899 7.899 8.175 -0.276 RESID 45 (N): N 119.135 119.135 114.989 4.146 RESID 45 (N): HA 4.711 4.711 4.718 -0.007 RESID 45 (N): CA 53.323 53.323 53.708 -0.385 RESID 45 (N): H 7.900 7.900 7.799 0.101 RESID 46 (D): N 122.730 122.730 121.380 1.350 RESID 46 (D): HA 4.997 4.997 5.018 -0.021 RESID 46 (D): CA 51.864 51.864 50.612 1.252 RESID 46 (D): H 7.854 7.854 7.386 0.468 RESID 47 (P): HA 4.420 4.420 4.203 0.217 RESID 47 (P): C 178.053 178.053 178.683 -0.630 RESID 47 (P): CA 64.209 64.209 64.870 -0.661 RESID 48 (R): N 118.377 118.377 118.395 -0.018 RESID 48 (R): HA 4.061 4.061 3.974 0.087 RESID 48 (R): C 177.487 177.487 176.888 0.599 RESID 48 (R): CA 57.229 57.229 58.529 -1.300 RESID 48 (R): H 8.341 8.341 8.339 0.002 RESID 49 (Y): N 117.876 117.876 115.279 2.597 RESID 49 (Y): HA 4.604 4.604 4.869 -0.265 RESID 49 (Y): C 176.515 176.515 176.477 0.038 RESID 49 (Y): CA 58.172 58.172 57.224 0.948 RESID 49 (Y): H 7.706 7.706 8.050 -0.344 RESID 50 (S): N 115.731 115.731 118.468 -2.737 RESID 50 (S): HA 4.275 4.275 4.215 0.060 RESID 50 (S): C 175.374 175.374 176.121 -0.747 RESID 50 (S): CA 60.656 60.656 62.010 -1.353 RESID 50 (S): H 7.865 7.865 8.454 -0.589 RESID 51 (A): N 124.648 124.648 123.892 0.756 RESID 51 (A): HA 4.240 4.240 4.178 0.062 RESID 51 (A): C 178.939 178.939 179.553 -0.614 RESID 51 (A): CA 53.898 53.898 54.699 -0.801 RESID 51 (A): H 8.236 8.236 8.437 -0.201 RESID 52 (L): N 118.847 118.847 118.251 0.596 RESID 52 (L): C 178.032 178.032 179.567 -1.535 RESID 52 (L): H 7.863 7.863 7.975 -0.112 RESID 53 (A): N 122.637 122.637 123.699 -1.062 RESID 53 (A): HA 4.187 4.187 4.356 -0.169 RESID 53 (A): C 178.553 178.553 178.546 0.007 RESID 53 (A): CA 53.690 53.690 55.276 -1.586 RESID 53 (A): H 7.812 7.812 8.709 -0.897 RESID 54 (K): N 118.359 118.359 116.084 2.275 RESID 54 (K): HA 4.230 4.230 4.396 -0.166 RESID 54 (K): C 177.462 177.462 177.340 0.122 RESID 54 (K): CA 56.909 56.909 56.217 0.692 RESID 54 (K): H 7.829 7.829 7.950 -0.121 RESID 55 (L): N 121.619 121.619 122.190 -0.571 RESID 55 (L): C 177.949 177.949 177.815 0.134 RESID 55 (L): H 7.740 7.740 7.557 0.183 RESID 56 (S): N 115.311 115.311 113.446 1.865 RESID 56 (S): HA 4.233 4.233 4.272 -0.039 RESID 56 (S): CA 59.078 59.078 61.151 -2.073 RESID 56 (S): H 7.965 7.965 8.497 -0.532 RESID 57 (E): N 122.414 122.414 120.845 1.569 RESID 57 (E): CA 56.682 56.682 57.483 -0.801 RESID 57 (E): H 8.059 8.059 7.788 0.271 RESID 58 (K): N 121.832 121.832 118.903 2.929 RESID 58 (K): C 176.820 176.820 177.216 -0.396 RESID 58 (K): CA 56.768 56.768 58.579 -1.811 RESID 58 (K): H 8.097 8.097 7.890 0.207 N HA C CA CB H RESID 13 (T): -2.868 -0.087 0.821 -0.330 ----- -0.270 RESID 14 (K): -4.594 0.306 -0.355 -2.205 ----- 0.608 RESID 15 (E): 1.455 0.149 -0.620 -0.990 ----- -0.370 RESID 16 (E): 2.306 0.464 -0.046 -0.197 ----- 0.088 RESID 17 (A): 1.742 0.615 -0.556 -0.621 ----- 0.553 RESID 18 (K): 1.635 0.252 -0.765 -0.836 ----- 0.045 RESID 19 (Q): 0.558 ----- -0.987 -1.116 ----- 0.231 RESID 20 (A): 1.704 0.277 -1.056 -0.473 ----- 0.424 RESID 21 (F): 1.598 0.284 -1.907 0.551 ----- 0.170 RESID 22 (K): 1.174 0.065 -0.993 -1.172 ----- -0.491 RESID 23 (E): 1.066 0.177 -1.442 -0.968 ----- 0.203 RESID 24 (A): 0.347 -0.178 -0.740 -0.611 ----- 0.304 RESID 25 (L): -0.471 ----- -0.061 ----- ----- -0.456 RESID 26 (K): 2.932 0.401 -1.840 -1.710 ----- -0.243 RESID 27 (E): -0.915 0.031 -1.490 -1.605 ----- -0.051 RESID 28 (K): 4.242 -0.186 0.568 1.026 ----- 0.365 RESID 29 (R): 2.775 0.335 0.207 -0.264 ----- 0.520 RESID 30 (V): 0.617 ----- ----- ----- ----- 0.291 RESID 31 (P): ----- -0.071 -0.305 -0.166 ----- ----- RESID 32 (S): -1.269 0.126 -0.108 -1.539 ----- -0.309 RESID 33 (N): 0.353 -0.063 0.393 -0.293 ----- 0.218 RESID 34 (A): -0.034 -0.128 1.134 0.849 ----- 0.499 RESID 35 (S): -3.108 0.088 -0.456 0.899 ----- 0.107 RESID 36 (W): -1.137 -0.003 -0.388 -1.962 ----- -1.044 RESID 37 (E): 1.650 -0.024 -0.340 -0.466 ----- -0.569 RESID 38 (Q): -0.637 0.126 -0.475 ----- ----- -0.024 RESID 39 (A): 0.326 0.119 -0.591 -0.556 ----- -0.010 RESID 40 (M): -0.254 0.376 -1.126 0.000 ----- 0.375 RESID 41 (K): -0.685 0.117 -1.646 -1.298 ----- ----- RESID 42 (M): 0.096 0.144 -1.474 -0.284 ----- 0.035 RESID 43 (I): 0.598 0.378 -2.432 ----- ----- -0.076 RESID 44 (I): 0.392 ----- -1.021 ----- ----- -0.276 RESID 45 (N): 4.146 -0.007 ----- -0.385 ----- 0.101 RESID 46 (D): 1.350 -0.021 ----- 1.252 ----- 0.468 RESID 47 (P): ----- 0.217 -0.630 -0.661 ----- ----- RESID 48 (R): -0.018 0.087 0.599 -1.300 ----- 0.002 RESID 49 (Y): 2.597 -0.265 0.038 0.948 ----- -0.344 RESID 50 (S): -2.737 0.060 -0.747 -1.353 ----- -0.589 RESID 51 (A): 0.756 0.062 -0.614 -0.801 ----- -0.201 RESID 52 (L): 0.596 ----- -1.535 ----- ----- -0.112 RESID 53 (A): -1.062 -0.169 0.007 -1.586 ----- -0.897 RESID 54 (K): 2.275 -0.166 0.122 0.692 ----- -0.121 RESID 55 (L): -0.571 ----- 0.134 ----- ----- 0.183 RESID 56 (S): 1.865 -0.039 ----- -2.073 ----- -0.532 RESID 57 (E): 1.569 ----- ----- -0.801 ----- 0.271 RESID 58 (K): 2.929 ----- -0.396 -1.811 ----- 0.207 DATA CS_STAT_INFO N RMS: 1.879 ppm Count: 45 Average Difference: -0.566 +/- 1.812 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 39 Average Difference: -0.096 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 41 Average Difference: 0.564 +/- 0.779 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 40 Average Difference: 0.615 +/- 0.902 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 44 Average Difference: 0.024 +/- 0.387 ppm