For BMRB entry 26046: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 122.665 -1.970 RESID 2 (C): HA 5.839 5.839 5.048 0.791 RESID 2 (C): C 173.350 173.350 174.966 -1.616 RESID 2 (C): CA 55.702 55.702 58.168 -2.466 RESID 2 (C): CB 41.876 41.876 27.266 14.610 RESID 2 (C): H 8.905 8.905 8.713 0.192 RESID 3 (Y): N 124.591 124.591 126.624 -2.033 RESID 3 (Y): HA 4.926 4.926 4.868 0.058 RESID 3 (Y): C 173.350 173.350 173.993 -0.643 RESID 3 (Y): CA 56.349 56.349 57.520 -1.171 RESID 3 (Y): CB 42.767 42.767 42.077 0.690 RESID 3 (Y): H 9.183 9.183 8.724 0.459 RESID 4 (T): N 123.822 123.822 124.127 -0.305 RESID 4 (T): HA 5.373 5.373 5.191 0.182 RESID 4 (T): C 172.619 172.619 173.566 -0.947 RESID 4 (T): CA 61.350 61.350 61.933 -0.583 RESID 4 (T): CB 70.674 70.674 69.326 1.348 RESID 4 (T): H 8.394 8.394 8.394 0.000 RESID 5 (F): N 123.217 123.217 122.402 0.815 RESID 5 (F): HA 4.743 4.743 4.924 -0.181 RESID 5 (F): C 172.002 172.002 172.743 -0.741 RESID 5 (F): CA 55.525 55.525 56.518 -0.993 RESID 5 (F): CB 41.633 41.633 41.533 0.100 RESID 5 (F): H 8.702 8.702 8.615 0.087 RESID 6 (R): N 118.485 118.485 124.607 -6.122 RESID 6 (R): HA 5.057 5.057 4.907 0.150 RESID 6 (R): C 176.799 176.799 175.379 1.420 RESID 6 (R): CA 54.054 54.054 54.920 -0.866 RESID 6 (R): H 8.577 8.577 8.621 -0.044 RESID 7 (S): N 117.444 117.444 120.335 -2.891 RESID 7 (S): HA 4.604 4.604 4.717 -0.113 RESID 7 (S): C 176.434 176.434 175.364 1.070 RESID 7 (S): CA 57.910 57.910 57.321 0.589 RESID 7 (S): CB 64.422 64.422 64.597 -0.176 RESID 7 (S): H 8.861 8.861 8.516 0.345 RESID 8 (E): N 129.341 129.341 126.729 2.612 RESID 8 (E): HA 4.599 4.599 4.148 0.451 RESID 8 (E): C 176.776 176.776 176.998 -0.222 RESID 8 (E): CA 58.350 58.350 58.847 -0.497 RESID 8 (E): H 9.939 9.939 9.151 0.788 RESID 9 (C): N 115.711 115.711 116.433 -0.722 RESID 9 (C): HA 4.511 4.511 4.623 -0.112 RESID 9 (C): C 175.040 175.040 174.959 0.081 RESID 9 (C): CA 58.379 58.379 59.098 -0.719 RESID 9 (C): H 8.334 8.334 7.974 0.360 RESID 10 (T): N 106.635 106.635 113.961 -7.326 RESID 10 (T): HA 4.482 4.482 4.360 0.122 RESID 10 (T): C 175.040 175.040 173.727 1.313 RESID 10 (T): CA 61.056 61.056 63.064 -2.008 RESID 10 (T): H 7.539 7.539 7.601 -0.062 RESID 11 (N): N 117.332 117.332 119.031 -1.699 RESID 11 (N): HA 4.609 4.609 4.264 0.345 RESID 11 (N): C 173.669 173.669 173.567 0.102 RESID 11 (N): CA 54.525 54.525 54.917 -0.392 RESID 11 (N): CB 38.237 38.237 37.919 0.318 RESID 11 (N): H 8.049 8.049 8.287 -0.238 RESID 12 (K): N 119.374 119.374 118.725 0.649 RESID 12 (K): HA 4.205 4.205 4.310 -0.105 RESID 12 (K): C 174.697 174.697 174.086 0.611 RESID 12 (K): CA 56.348 56.348 54.828 1.520 RESID 12 (K): H 7.450 7.450 7.555 -0.105 RESID 13 (E): N 123.344 123.344 122.162 1.182 RESID 13 (E): HA 4.852 4.852 4.082 0.770 RESID 13 (E): C 174.743 174.743 175.147 -0.404 RESID 13 (E): CA 55.113 55.113 55.103 0.010 RESID 13 (E): H 8.289 8.289 8.221 0.068 RESID 14 (F): N 122.157 122.157 125.922 -3.765 RESID 14 (F): HA 4.626 4.626 4.688 -0.062 RESID 14 (F): C 173.418 173.418 174.358 -0.940 RESID 14 (F): CA 56.673 56.673 56.423 0.250 RESID 14 (F): CB 42.920 42.920 41.297 1.623 RESID 14 (F): H 8.688 8.688 8.722 -0.034 RESID 15 (T): N 116.232 116.232 117.824 -1.592 RESID 15 (T): HA 5.189 5.189 4.918 0.271 RESID 15 (T): C 174.058 174.058 173.240 0.818 RESID 15 (T): CA 62.145 62.145 61.754 0.391 RESID 15 (T): CB 71.370 71.370 70.361 1.009 RESID 15 (T): H 8.575 8.575 8.417 0.158 RESID 16 (V): N 126.975 126.975 126.773 0.202 RESID 16 (V): HA 4.515 4.515 4.512 0.003 RESID 16 (V): C 174.697 174.697 174.336 0.361 RESID 16 (V): CA 60.839 60.839 60.530 0.309 RESID 16 (V): CB 35.133 35.133 34.103 1.030 RESID 16 (V): H 9.277 9.277 8.854 0.423 RESID 17 (C): N 125.613 125.613 128.317 -2.704 RESID 17 (C): HA 5.925 5.925 4.948 0.977 RESID 17 (C): C 174.697 174.697 174.647 0.050 RESID 17 (C): CA 54.966 54.966 57.851 -2.885 RESID 17 (C): CB 38.222 38.222 25.991 12.230 RESID 17 (C): H 8.987 8.987 8.961 0.026 RESID 18 (R): N 122.294 122.294 127.186 -4.892 RESID 18 (R): HA 4.855 4.855 4.835 0.020 RESID 18 (R): CA 52.465 52.465 52.401 0.064 RESID 18 (R): H 8.491 8.491 7.852 0.639 RESID 19 (P): HA 4.380 4.380 4.353 0.027 RESID 19 (P): C 175.771 175.771 176.140 -0.369 RESID 19 (P): CA 64.994 64.994 64.283 0.711 RESID 20 (N): N 112.393 112.393 115.532 -3.139 RESID 20 (N): HA 5.249 5.249 4.998 0.251 RESID 20 (N): CA 50.377 50.377 50.364 0.013 RESID 20 (N): CB 39.516 39.516 39.542 -0.026 RESID 20 (N): H 7.214 7.214 8.070 -0.856 RESID 21 (P): HA 4.146 4.146 4.264 -0.118 RESID 21 (P): C 178.467 178.467 178.227 0.240 RESID 21 (P): CA 65.270 65.270 64.956 0.314 RESID 22 (E): N 119.049 119.049 118.897 0.152 RESID 22 (E): HA 4.109 4.109 4.119 -0.010 RESID 22 (E): C 179.152 179.152 178.310 0.842 RESID 22 (E): CA 59.732 59.732 59.697 0.035 RESID 22 (E): H 8.756 8.756 8.709 0.047 RESID 23 (E): N 118.774 118.774 117.615 1.159 RESID 23 (E): HA 4.107 4.107 4.142 -0.035 RESID 23 (E): C 179.403 179.403 178.898 0.505 RESID 23 (E): CA 58.614 58.614 58.712 -0.098 RESID 23 (E): H 7.863 7.863 7.502 0.361 RESID 24 (V): N 119.889 119.889 119.784 0.105 RESID 24 (V): HA 3.397 3.397 3.593 -0.196 RESID 24 (V): C 176.753 176.753 177.752 -0.999 RESID 24 (V): CA 66.911 66.911 66.833 0.078 RESID 24 (V): CB 31.503 31.503 31.438 0.065 RESID 24 (V): H 7.552 7.552 7.552 -0.000 RESID 25 (E): N 118.433 118.433 118.421 0.012 RESID 25 (E): HA 3.833 3.833 3.744 0.089 RESID 25 (E): C 178.718 178.718 178.838 -0.120 RESID 25 (E): CA 59.350 59.350 59.392 -0.042 RESID 25 (E): H 7.835 7.835 8.048 -0.213 RESID 26 (K): N 118.551 118.551 120.088 -1.537 RESID 26 (K): HA 3.927 3.927 3.991 -0.064 RESID 26 (K): C 179.198 179.198 179.039 0.159 RESID 26 (K): CA 59.769 59.769 59.305 0.464 RESID 26 (K): H 7.738 7.738 7.377 0.361 RESID 27 (E): N 119.788 119.788 118.794 0.994 RESID 27 (E): HA 4.383 4.383 4.019 0.364 RESID 27 (E): C 179.198 179.198 178.692 0.506 RESID 27 (E): CA 58.026 58.026 58.917 -0.891 RESID 27 (E): H 7.949 7.949 7.842 0.107 RESID 28 (A): N 125.019 125.019 121.880 3.139 RESID 28 (A): HA 3.881 3.881 3.099 0.782 RESID 28 (A): C 178.490 178.490 179.124 -0.634 RESID 28 (A): CA 55.555 55.555 54.873 0.682 RESID 28 (A): CB 17.548 17.548 18.230 -0.682 RESID 28 (A): H 9.002 9.002 8.165 0.837 RESID 29 (R): N 117.640 117.640 117.745 -0.105 RESID 29 (R): HA 3.831 3.831 4.004 -0.173 RESID 29 (R): C 178.170 178.170 178.471 -0.301 RESID 29 (R): CA 59.732 59.732 58.992 0.740 RESID 29 (R): H 8.058 8.058 7.489 0.569 RESID 30 (R): N 119.415 119.415 118.635 0.780 RESID 30 (R): HA 4.037 4.037 4.311 -0.274 RESID 30 (R): C 178.512 178.512 178.916 -0.404 RESID 30 (R): CA 59.379 59.379 58.320 1.059 RESID 30 (R): H 7.754 7.754 8.388 -0.634 RESID 31 (T): N 116.437 116.437 115.478 0.959 RESID 31 (T): HA 3.715 3.715 3.937 -0.222 RESID 31 (T): C 175.771 175.771 176.065 -0.294 RESID 31 (T): CA 66.911 66.911 66.361 0.550 RESID 31 (T): H 8.150 8.150 7.572 0.578 RESID 32 (K): N 120.727 120.727 120.289 0.438 RESID 32 (K): HA 3.967 3.967 4.061 -0.094 RESID 32 (K): C 179.472 179.472 179.457 0.015 RESID 32 (K): CA 60.056 60.056 58.887 1.169 RESID 32 (K): H 8.268 8.268 7.439 0.829 RESID 33 (E): N 118.561 118.561 118.489 0.072 RESID 33 (E): HA 3.956 3.956 4.086 -0.130 RESID 33 (E): C 179.152 179.152 178.405 0.747 RESID 33 (E): CA 59.026 59.026 59.303 -0.277 RESID 33 (E): H 8.035 8.035 8.286 -0.251 RESID 34 (E): N 119.642 119.642 118.755 0.887 RESID 34 (E): HA 3.981 3.981 4.074 -0.093 RESID 34 (E): C 179.472 179.472 178.938 0.534 RESID 34 (E): CA 59.085 59.085 58.815 0.270 RESID 34 (E): H 8.138 8.138 7.721 0.417 RESID 35 (E): N 118.051 118.051 118.539 -0.488 RESID 35 (E): HA 4.106 4.106 4.288 -0.182 RESID 35 (E): C 177.439 177.439 178.044 -0.605 RESID 35 (E): CA 58.232 58.232 58.095 0.137 RESID 35 (E): H 8.189 8.189 8.007 0.182 RESID 36 (C): N 113.376 113.376 117.282 -3.906 RESID 36 (C): HA 4.634 4.634 4.601 0.033 RESID 36 (C): C 174.332 174.332 174.686 -0.354 RESID 36 (C): CA 55.849 55.849 59.055 -3.206 RESID 36 (C): H 7.453 7.453 7.806 -0.353 RESID 37 (R): N 121.321 121.321 120.830 0.491 RESID 37 (R): HA 4.343 4.343 4.338 0.005 RESID 37 (R): C 175.422 175.422 174.841 0.581 RESID 37 (R): CA 56.849 56.849 56.662 0.187 RESID 37 (R): H 7.596 7.596 7.526 0.070 N HA C CA CB H RESID 3 (Y): -2.033 0.058 -0.643 -1.171 0.690 0.459 RESID 4 (T): -0.305 0.182 -0.947 -0.583 1.348 0.000 RESID 5 (F): 0.815 -0.181 -0.741 -0.993 0.100 0.087 RESID 6 (R): -6.122 0.150 1.420 -0.866 ----- -0.044 RESID 7 (S): -2.891 -0.113 1.070 0.589 -0.176 0.345 RESID 8 (E): 2.612 0.451 -0.222 -0.497 ----- 0.788 RESID 9 (C): -0.722 -0.112 0.081 -0.719 ----- 0.360 RESID 10 (T): -7.326 0.122 1.313 -2.008 ----- -0.062 RESID 11 (N): -1.699 0.345 0.102 -0.392 0.318 -0.238 RESID 12 (K): 0.649 -0.105 0.611 1.520 ----- -0.105 RESID 13 (E): 1.182 0.770 -0.404 0.010 ----- 0.068 RESID 14 (F): -3.765 -0.062 -0.940 0.250 1.623 -0.034 RESID 15 (T): -1.592 0.271 0.818 0.391 1.009 0.158 RESID 16 (V): 0.202 0.003 0.361 0.309 1.030 0.423 RESID 17 (C): -2.704 0.977 0.050 -2.885 12.230 0.026 RESID 18 (R): -4.892 0.020 ----- 0.064 ----- 0.639 RESID 19 (P): ----- 0.027 -0.369 0.711 ----- ----- RESID 20 (N): -3.139 0.251 ----- 0.013 -0.026 -0.856 RESID 21 (P): ----- -0.118 0.240 0.314 ----- ----- RESID 22 (E): 0.152 -0.010 0.842 0.035 ----- 0.047 RESID 23 (E): 1.159 -0.035 0.505 -0.098 ----- 0.361 RESID 24 (V): 0.105 -0.196 -0.999 0.078 0.065 -0.000 RESID 25 (E): 0.012 0.089 -0.120 -0.042 ----- -0.213 RESID 26 (K): -1.537 -0.064 0.159 0.464 ----- 0.361 RESID 27 (E): 0.994 0.364 0.506 -0.891 ----- 0.107 RESID 28 (A): 3.139 0.782 -0.634 0.682 -0.682 0.837 RESID 29 (R): -0.105 -0.173 -0.301 0.740 ----- 0.569 RESID 30 (R): 0.780 -0.274 -0.404 1.059 ----- -0.634 RESID 31 (T): 0.959 -0.222 -0.294 0.550 ----- 0.578 RESID 32 (K): 0.438 -0.094 0.015 1.169 ----- 0.829 RESID 33 (E): 0.072 -0.130 0.747 -0.277 ----- -0.251 RESID 34 (E): 0.887 -0.093 0.534 0.270 ----- 0.417 RESID 35 (E): -0.488 -0.182 -0.605 0.137 ----- 0.182 RESID 36 (C): -3.906 0.033 -0.354 -3.206 ----- -0.353 RESID 37 (R): 0.491 0.005 0.581 0.187 ----- 0.070 DATA CS_STAT_INFO N RMS: 2.491 ppm Count: 34 Average Difference: 0.898 +/- 2.359 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 36 Average Difference: -0.098 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.697 ppm Count: 34 Average Difference: -0.011 +/- 0.707 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 36 Average Difference: 0.210 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 5.340 ppm Count: 13 Average Difference: -2.472 +/- 4.926 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 34 Average Difference: -0.150 +/- 0.387 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 122.888 -2.193 RESID 2 (C): HA 5.839 5.839 5.057 0.782 RESID 2 (C): C 173.350 173.350 175.115 -1.765 RESID 2 (C): CA 55.702 55.702 58.474 -2.772 RESID 2 (C): CB 41.876 41.876 25.628 16.248 RESID 2 (C): H 8.905 8.905 8.101 0.804 RESID 3 (Y): N 124.591 124.591 128.055 -3.464 RESID 3 (Y): HA 4.926 4.926 4.365 0.561 RESID 3 (Y): C 173.350 173.350 174.455 -1.105 RESID 3 (Y): CA 56.349 56.349 58.543 -2.194 RESID 3 (Y): CB 42.767 42.767 39.447 3.320 RESID 3 (Y): H 9.183 9.183 8.392 0.791 RESID 4 (T): N 123.822 123.822 124.316 -0.494 RESID 4 (T): HA 5.373 5.373 4.869 0.504 RESID 4 (T): C 172.619 172.619 173.701 -1.082 RESID 4 (T): CA 61.350 61.350 61.855 -0.505 RESID 4 (T): CB 70.674 70.674 68.995 1.679 RESID 4 (T): H 8.394 8.394 7.955 0.439 RESID 5 (F): N 123.217 123.217 124.558 -1.341 RESID 5 (F): HA 4.743 4.743 4.964 -0.221 RESID 5 (F): C 172.002 172.002 173.503 -1.501 RESID 5 (F): CA 55.525 55.525 55.495 0.030 RESID 5 (F): CB 41.633 41.633 41.873 -0.240 RESID 5 (F): H 8.702 8.702 8.504 0.198 RESID 6 (R): N 118.485 118.485 124.061 -5.576 RESID 6 (R): HA 5.057 5.057 4.836 0.221 RESID 6 (R): C 176.799 176.799 175.475 1.324 RESID 6 (R): CA 54.054 54.054 54.712 -0.659 RESID 6 (R): H 8.577 8.577 8.572 0.005 RESID 7 (S): N 117.444 117.444 118.338 -0.894 RESID 7 (S): HA 4.604 4.604 4.778 -0.174 RESID 7 (S): C 176.434 176.434 174.790 1.644 RESID 7 (S): CA 57.910 57.910 57.228 0.682 RESID 7 (S): CB 64.422 64.422 64.847 -0.425 RESID 7 (S): H 8.861 8.861 8.808 0.053 RESID 8 (E): N 129.341 129.341 124.773 4.568 RESID 8 (E): HA 4.599 4.599 4.385 0.214 RESID 8 (E): C 176.776 176.776 176.937 -0.161 RESID 8 (E): CA 58.350 58.350 58.105 0.245 RESID 8 (E): H 9.939 9.939 8.906 1.033 RESID 9 (C): N 115.711 115.711 118.729 -3.018 RESID 9 (C): HA 4.511 4.511 4.363 0.148 RESID 9 (C): C 175.040 175.040 176.799 -1.759 RESID 9 (C): CA 58.379 58.379 60.940 -2.561 RESID 9 (C): H 8.334 8.334 8.204 0.130 RESID 10 (T): N 106.635 106.635 111.915 -5.280 RESID 10 (T): HA 4.482 4.482 4.388 0.094 RESID 10 (T): C 175.040 175.040 174.441 0.599 RESID 10 (T): CA 61.056 61.056 62.285 -1.228 RESID 10 (T): H 7.539 7.539 7.966 -0.427 RESID 11 (N): N 117.332 117.332 118.059 -0.727 RESID 11 (N): HA 4.609 4.609 4.490 0.119 RESID 11 (N): C 173.669 173.669 173.664 0.005 RESID 11 (N): CA 54.525 54.525 55.278 -0.753 RESID 11 (N): CB 38.237 38.237 37.956 0.281 RESID 11 (N): H 8.049 8.049 8.595 -0.546 RESID 12 (K): N 119.374 119.374 119.650 -0.276 RESID 12 (K): HA 4.205 4.205 4.212 -0.007 RESID 12 (K): C 174.697 174.697 174.923 -0.226 RESID 12 (K): CA 56.348 56.348 55.217 1.131 RESID 12 (K): H 7.450 7.450 7.176 0.274 RESID 13 (E): N 123.344 123.344 120.813 2.531 RESID 13 (E): HA 4.852 4.852 4.246 0.606 RESID 13 (E): C 174.743 174.743 175.282 -0.539 RESID 13 (E): CA 55.113 55.113 55.338 -0.225 RESID 13 (E): H 8.289 8.289 8.241 0.048 RESID 14 (F): N 122.157 122.157 124.350 -2.193 RESID 14 (F): HA 4.626 4.626 4.639 -0.013 RESID 14 (F): C 173.418 173.418 174.387 -0.969 RESID 14 (F): CA 56.673 56.673 56.380 0.293 RESID 14 (F): CB 42.920 42.920 41.449 1.472 RESID 14 (F): H 8.688 8.688 8.842 -0.154 RESID 15 (T): N 116.232 116.232 115.538 0.694 RESID 15 (T): HA 5.189 5.189 4.790 0.399 RESID 15 (T): C 174.058 174.058 173.462 0.596 RESID 15 (T): CA 62.145 62.145 60.635 1.510 RESID 15 (T): CB 71.370 71.370 69.949 1.421 RESID 15 (T): H 8.575 8.575 8.397 0.178 RESID 16 (V): N 126.975 126.975 125.290 1.685 RESID 16 (V): HA 4.515 4.515 4.394 0.121 RESID 16 (V): C 174.697 174.697 174.805 -0.108 RESID 16 (V): CA 60.839 60.839 60.614 0.225 RESID 16 (V): CB 35.133 35.133 33.515 1.618 RESID 16 (V): H 9.277 9.277 8.328 0.949 RESID 17 (C): N 125.613 125.613 129.055 -3.442 RESID 17 (C): HA 5.925 5.925 4.731 1.194 RESID 17 (C): C 174.697 174.697 174.311 0.386 RESID 17 (C): CA 54.966 54.966 57.804 -2.838 RESID 17 (C): CB 38.222 38.222 25.391 12.831 RESID 17 (C): H 8.987 8.987 8.960 0.027 RESID 18 (R): N 122.294 122.294 126.419 -4.125 RESID 18 (R): HA 4.855 4.855 4.827 0.028 RESID 18 (R): CA 52.465 52.465 52.691 -0.226 RESID 18 (R): H 8.491 8.491 7.949 0.542 RESID 19 (P): HA 4.380 4.380 4.401 -0.020 RESID 19 (P): C 175.771 175.771 176.300 -0.529 RESID 19 (P): CA 64.994 64.994 63.874 1.120 RESID 20 (N): N 112.393 112.393 117.082 -4.689 RESID 20 (N): HA 5.249 5.249 4.966 0.283 RESID 20 (N): CA 50.377 50.377 50.105 0.272 RESID 20 (N): CB 39.516 39.516 39.114 0.402 RESID 20 (N): H 7.214 7.214 8.142 -0.928 RESID 21 (P): HA 4.146 4.146 4.162 -0.016 RESID 21 (P): C 178.467 178.467 178.079 0.388 RESID 21 (P): CA 65.270 65.270 64.689 0.581 RESID 22 (E): N 119.049 119.049 118.163 0.886 RESID 22 (E): HA 4.109 4.109 4.276 -0.167 RESID 22 (E): C 179.152 179.152 178.773 0.379 RESID 22 (E): CA 59.732 59.732 59.483 0.249 RESID 22 (E): H 8.756 8.756 8.667 0.089 RESID 23 (E): N 118.774 118.774 118.260 0.514 RESID 23 (E): HA 4.107 4.107 4.133 -0.026 RESID 23 (E): C 179.403 179.403 178.965 0.438 RESID 23 (E): CA 58.614 58.614 58.353 0.261 RESID 23 (E): H 7.863 7.863 7.655 0.208 RESID 24 (V): N 119.889 119.889 120.216 -0.327 RESID 24 (V): HA 3.397 3.397 3.602 -0.205 RESID 24 (V): C 176.753 176.753 177.780 -1.027 RESID 24 (V): CA 66.911 66.911 66.768 0.143 RESID 24 (V): CB 31.503 31.503 31.441 0.062 RESID 24 (V): H 7.552 7.552 7.392 0.160 RESID 25 (E): N 118.433 118.433 118.805 -0.372 RESID 25 (E): HA 3.833 3.833 3.858 -0.025 RESID 25 (E): C 178.718 178.718 178.983 -0.265 RESID 25 (E): CA 59.350 59.350 59.621 -0.271 RESID 25 (E): H 7.835 7.835 7.959 -0.124 RESID 26 (K): N 118.551 118.551 119.137 -0.586 RESID 26 (K): HA 3.927 3.927 4.047 -0.120 RESID 26 (K): C 179.198 179.198 179.077 0.121 RESID 26 (K): CA 59.769 59.769 59.258 0.511 RESID 26 (K): H 7.738 7.738 7.304 0.434 RESID 27 (E): N 119.788 119.788 119.238 0.550 RESID 27 (E): HA 4.383 4.383 4.069 0.314 RESID 27 (E): C 179.198 179.198 178.999 0.199 RESID 27 (E): CA 58.026 58.026 58.785 -0.759 RESID 27 (E): H 7.949 7.949 7.990 -0.041 RESID 28 (A): N 125.019 125.019 121.720 3.299 RESID 28 (A): HA 3.881 3.881 3.420 0.461 RESID 28 (A): C 178.490 178.490 179.198 -0.708 RESID 28 (A): CA 55.555 55.555 55.222 0.333 RESID 28 (A): CB 17.548 17.548 18.214 -0.666 RESID 28 (A): H 9.002 9.002 8.486 0.516 RESID 29 (R): N 117.640 117.640 117.092 0.548 RESID 29 (R): HA 3.831 3.831 3.999 -0.168 RESID 29 (R): C 178.170 178.170 178.443 -0.273 RESID 29 (R): CA 59.732 59.732 58.868 0.864 RESID 29 (R): H 8.058 8.058 7.398 0.660 RESID 30 (R): N 119.415 119.415 119.592 -0.177 RESID 30 (R): HA 4.037 4.037 4.333 -0.296 RESID 30 (R): C 178.512 178.512 179.033 -0.521 RESID 30 (R): CA 59.379 59.379 58.279 1.100 RESID 30 (R): H 7.754 7.754 7.904 -0.150 RESID 31 (T): N 116.437 116.437 116.058 0.379 RESID 31 (T): HA 3.715 3.715 3.888 -0.173 RESID 31 (T): C 175.771 175.771 176.011 -0.240 RESID 31 (T): CA 66.911 66.911 67.050 -0.139 RESID 31 (T): H 8.150 8.150 8.401 -0.251 RESID 32 (K): N 120.727 120.727 120.108 0.619 RESID 32 (K): HA 3.967 3.967 4.246 -0.279 RESID 32 (K): C 179.472 179.472 179.579 -0.107 RESID 32 (K): CA 60.056 60.056 58.383 1.673 RESID 32 (K): H 8.268 8.268 7.473 0.795 RESID 33 (E): N 118.561 118.561 118.768 -0.207 RESID 33 (E): HA 3.956 3.956 4.072 -0.116 RESID 33 (E): C 179.152 179.152 178.098 1.054 RESID 33 (E): CA 59.026 59.026 59.196 -0.170 RESID 33 (E): H 8.035 8.035 7.943 0.092 RESID 34 (E): N 119.642 119.642 119.422 0.220 RESID 34 (E): HA 3.981 3.981 4.146 -0.165 RESID 34 (E): C 179.472 179.472 179.408 0.064 RESID 34 (E): CA 59.085 59.085 58.983 0.102 RESID 34 (E): H 8.138 8.138 7.559 0.579 RESID 35 (E): N 118.051 118.051 117.942 0.109 RESID 35 (E): HA 4.106 4.106 4.231 -0.125 RESID 35 (E): C 177.439 177.439 177.061 0.378 RESID 35 (E): CA 58.232 58.232 58.170 0.062 RESID 35 (E): H 8.189 8.189 8.464 -0.275 RESID 36 (C): N 113.376 113.376 119.582 -6.206 RESID 36 (C): HA 4.634 4.634 4.456 0.178 RESID 36 (C): C 174.332 174.332 174.641 -0.309 RESID 36 (C): CA 55.849 55.849 58.885 -3.036 RESID 36 (C): H 7.453 7.453 7.800 -0.347 RESID 37 (R): N 121.321 121.321 119.620 1.701 RESID 37 (R): HA 4.343 4.343 4.549 -0.206 RESID 37 (R): C 175.422 175.422 174.199 1.223 RESID 37 (R): CA 56.849 56.849 54.535 2.314 RESID 37 (R): H 7.596 7.596 7.416 0.180 N HA C CA CB H RESID 3 (Y): -3.464 0.561 -1.105 -2.194 3.320 0.791 RESID 4 (T): -0.494 0.504 -1.082 -0.505 1.679 0.439 RESID 5 (F): -1.341 -0.221 -1.501 0.030 -0.240 0.198 RESID 6 (R): -5.576 0.221 1.324 -0.659 ----- 0.005 RESID 7 (S): -0.894 -0.174 1.644 0.682 -0.425 0.053 RESID 8 (E): 4.568 0.214 -0.161 0.245 ----- 1.033 RESID 9 (C): -3.018 0.148 -1.759 -2.561 ----- 0.130 RESID 10 (T): -5.280 0.094 0.599 -1.228 ----- -0.427 RESID 11 (N): -0.727 0.119 0.005 -0.753 0.281 -0.546 RESID 12 (K): -0.276 -0.007 -0.226 1.131 ----- 0.274 RESID 13 (E): 2.531 0.606 -0.539 -0.225 ----- 0.048 RESID 14 (F): -2.193 -0.013 -0.969 0.293 1.472 -0.154 RESID 15 (T): 0.694 0.399 0.596 1.510 1.421 0.178 RESID 16 (V): 1.685 0.121 -0.108 0.225 1.618 0.949 RESID 17 (C): -3.442 1.194 0.386 -2.838 12.831 0.027 RESID 18 (R): -4.125 0.028 ----- -0.226 ----- 0.542 RESID 19 (P): ----- -0.020 -0.529 1.120 ----- ----- RESID 20 (N): -4.689 0.283 ----- 0.272 0.402 -0.928 RESID 21 (P): ----- -0.016 0.388 0.581 ----- ----- RESID 22 (E): 0.886 -0.167 0.379 0.249 ----- 0.089 RESID 23 (E): 0.514 -0.026 0.438 0.261 ----- 0.208 RESID 24 (V): -0.327 -0.205 -1.027 0.143 0.062 0.160 RESID 25 (E): -0.372 -0.025 -0.265 -0.271 ----- -0.124 RESID 26 (K): -0.586 -0.120 0.121 0.511 ----- 0.434 RESID 27 (E): 0.550 0.314 0.199 -0.759 ----- -0.041 RESID 28 (A): 3.299 0.461 -0.708 0.333 -0.666 0.516 RESID 29 (R): 0.548 -0.168 -0.273 0.864 ----- 0.660 RESID 30 (R): -0.177 -0.296 -0.521 1.100 ----- -0.150 RESID 31 (T): 0.379 -0.173 -0.240 -0.139 ----- -0.251 RESID 32 (K): 0.619 -0.279 -0.107 1.673 ----- 0.795 RESID 33 (E): -0.207 -0.116 1.054 -0.170 ----- 0.092 RESID 34 (E): 0.220 -0.165 0.064 0.102 ----- 0.579 RESID 35 (E): 0.109 -0.125 0.378 0.062 ----- -0.275 RESID 36 (C): -6.206 0.178 -0.309 -3.036 ----- -0.347 RESID 37 (R): 1.701 -0.206 1.223 2.314 ----- 0.180 DATA CS_STAT_INFO N RMS: 2.600 ppm Count: 34 Average Difference: 0.802 +/- 2.510 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 36 Average Difference: -0.103 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.826 ppm Count: 34 Average Difference: 0.129 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 1.252 ppm Count: 36 Average Difference: 0.129 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 5.885 ppm Count: 13 Average Difference: -2.923 +/- 5.316 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 34 Average Difference: -0.175 +/- 0.444 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 120.563 0.132 RESID 2 (C): HA 5.839 5.839 4.777 1.062 RESID 2 (C): C 173.350 173.350 175.013 -1.663 RESID 2 (C): CA 55.702 55.702 57.724 -2.022 RESID 2 (C): CB 41.876 41.876 26.642 15.234 RESID 2 (C): H 8.905 8.905 8.531 0.374 RESID 3 (Y): N 124.591 124.591 126.957 -2.366 RESID 3 (Y): HA 4.926 4.926 4.420 0.506 RESID 3 (Y): C 173.350 173.350 174.974 -1.624 RESID 3 (Y): CA 56.349 56.349 58.791 -2.442 RESID 3 (Y): CB 42.767 42.767 39.216 3.551 RESID 3 (Y): H 9.183 9.183 8.764 0.419 RESID 4 (T): N 123.822 123.822 124.843 -1.021 RESID 4 (T): HA 5.373 5.373 5.263 0.110 RESID 4 (T): C 172.619 172.619 173.994 -1.375 RESID 4 (T): CA 61.350 61.350 61.778 -0.428 RESID 4 (T): CB 70.674 70.674 69.227 1.447 RESID 4 (T): H 8.394 8.394 8.231 0.163 RESID 5 (F): N 123.217 123.217 124.475 -1.258 RESID 5 (F): HA 4.743 4.743 5.001 -0.258 RESID 5 (F): C 172.002 172.002 173.516 -1.514 RESID 5 (F): CA 55.525 55.525 55.597 -0.072 RESID 5 (F): CB 41.633 41.633 41.943 -0.310 RESID 5 (F): H 8.702 8.702 8.557 0.145 RESID 6 (R): N 118.485 118.485 124.695 -6.210 RESID 6 (R): HA 5.057 5.057 4.858 0.199 RESID 6 (R): C 176.799 176.799 175.629 1.170 RESID 6 (R): CA 54.054 54.054 55.032 -0.978 RESID 6 (R): H 8.577 8.577 8.713 -0.136 RESID 7 (S): N 117.444 117.444 121.070 -3.626 RESID 7 (S): HA 4.604 4.604 4.693 -0.089 RESID 7 (S): C 176.434 176.434 174.998 1.436 RESID 7 (S): CA 57.910 57.910 57.414 0.495 RESID 7 (S): CB 64.422 64.422 64.297 0.125 RESID 7 (S): H 8.861 8.861 8.715 0.146 RESID 8 (E): N 129.341 129.341 127.760 1.581 RESID 8 (E): HA 4.599 4.599 4.140 0.459 RESID 8 (E): C 176.776 176.776 177.095 -0.319 RESID 8 (E): CA 58.350 58.350 58.670 -0.320 RESID 8 (E): H 9.939 9.939 9.038 0.901 RESID 9 (C): N 115.711 115.711 116.419 -0.708 RESID 9 (C): HA 4.511 4.511 4.395 0.116 RESID 9 (C): C 175.040 175.040 175.907 -0.867 RESID 9 (C): CA 58.379 58.379 60.890 -2.511 RESID 9 (C): H 8.334 8.334 8.327 0.007 RESID 10 (T): N 106.635 106.635 110.643 -4.008 RESID 10 (T): HA 4.482 4.482 4.433 0.049 RESID 10 (T): C 175.040 175.040 174.814 0.226 RESID 10 (T): CA 61.056 61.056 61.960 -0.904 RESID 10 (T): H 7.539 7.539 7.771 -0.232 RESID 11 (N): N 117.332 117.332 118.290 -0.958 RESID 11 (N): HA 4.609 4.609 4.408 0.201 RESID 11 (N): C 173.669 173.669 174.251 -0.582 RESID 11 (N): CA 54.525 54.525 54.722 -0.197 RESID 11 (N): CB 38.237 38.237 37.719 0.518 RESID 11 (N): H 8.049 8.049 8.004 0.045 RESID 12 (K): N 119.374 119.374 118.760 0.614 RESID 12 (K): HA 4.205 4.205 4.460 -0.255 RESID 12 (K): C 174.697 174.697 174.443 0.254 RESID 12 (K): CA 56.348 56.348 53.992 2.356 RESID 12 (K): H 7.450 7.450 7.544 -0.094 RESID 13 (E): N 123.344 123.344 120.054 3.290 RESID 13 (E): HA 4.852 4.852 4.481 0.371 RESID 13 (E): C 174.743 174.743 175.184 -0.441 RESID 13 (E): CA 55.113 55.113 54.621 0.492 RESID 13 (E): H 8.289 8.289 8.259 0.030 RESID 14 (F): N 122.157 122.157 122.085 0.072 RESID 14 (F): HA 4.626 4.626 4.670 -0.044 RESID 14 (F): C 173.418 173.418 174.650 -1.232 RESID 14 (F): CA 56.673 56.673 56.407 0.266 RESID 14 (F): CB 42.920 42.920 41.433 1.487 RESID 14 (F): H 8.688 8.688 8.532 0.156 RESID 15 (T): N 116.232 116.232 121.026 -4.794 RESID 15 (T): HA 5.189 5.189 4.860 0.329 RESID 15 (T): C 174.058 174.058 173.087 0.971 RESID 15 (T): CA 62.145 62.145 61.544 0.601 RESID 15 (T): CB 71.370 71.370 70.078 1.292 RESID 15 (T): H 8.575 8.575 8.471 0.104 RESID 16 (V): N 126.975 126.975 127.624 -0.649 RESID 16 (V): HA 4.515 4.515 4.477 0.038 RESID 16 (V): C 174.697 174.697 173.460 1.237 RESID 16 (V): CA 60.839 60.839 60.123 0.716 RESID 16 (V): CB 35.133 35.133 35.632 -0.499 RESID 16 (V): H 9.277 9.277 8.579 0.698 RESID 17 (C): N 125.613 125.613 127.400 -1.787 RESID 17 (C): HA 5.925 5.925 4.784 1.141 RESID 17 (C): C 174.697 174.697 174.147 0.550 RESID 17 (C): CA 54.966 54.966 58.303 -3.337 RESID 17 (C): CB 38.222 38.222 27.037 11.185 RESID 17 (C): H 8.987 8.987 8.680 0.307 RESID 18 (R): N 122.294 122.294 126.770 -4.476 RESID 18 (R): HA 4.855 4.855 4.725 0.130 RESID 18 (R): CA 52.465 52.465 53.440 -0.975 RESID 18 (R): H 8.491 8.491 8.326 0.165 RESID 19 (P): HA 4.380 4.380 4.419 -0.039 RESID 19 (P): C 175.771 175.771 175.881 -0.110 RESID 19 (P): CA 64.994 64.994 64.002 0.992 RESID 20 (N): N 112.393 112.393 117.139 -4.746 RESID 20 (N): HA 5.249 5.249 4.975 0.274 RESID 20 (N): CA 50.377 50.377 50.185 0.192 RESID 20 (N): CB 39.516 39.516 39.167 0.349 RESID 20 (N): H 7.214 7.214 7.953 -0.739 RESID 21 (P): HA 4.146 4.146 4.167 -0.021 RESID 21 (P): C 178.467 178.467 178.039 0.428 RESID 21 (P): CA 65.270 65.270 65.164 0.106 RESID 22 (E): N 119.049 119.049 117.746 1.303 RESID 22 (E): HA 4.109 4.109 3.963 0.146 RESID 22 (E): C 179.152 179.152 178.745 0.407 RESID 22 (E): CA 59.732 59.732 59.729 0.003 RESID 22 (E): H 8.756 8.756 8.906 -0.150 RESID 23 (E): N 118.774 118.774 118.403 0.371 RESID 23 (E): HA 4.107 4.107 4.090 0.017 RESID 23 (E): C 179.403 179.403 178.928 0.475 RESID 23 (E): CA 58.614 58.614 58.410 0.204 RESID 23 (E): H 7.863 7.863 7.699 0.164 RESID 24 (V): N 119.889 119.889 120.551 -0.662 RESID 24 (V): HA 3.397 3.397 3.524 -0.127 RESID 24 (V): C 176.753 176.753 177.986 -1.233 RESID 24 (V): CA 66.911 66.911 66.750 0.161 RESID 24 (V): CB 31.503 31.503 31.394 0.109 RESID 24 (V): H 7.552 7.552 7.301 0.251 RESID 25 (E): N 118.433 118.433 118.213 0.220 RESID 25 (E): HA 3.833 3.833 3.682 0.151 RESID 25 (E): C 178.718 178.718 178.794 -0.076 RESID 25 (E): CA 59.350 59.350 59.141 0.209 RESID 25 (E): H 7.835 7.835 8.154 -0.319 RESID 26 (K): N 118.551 118.551 120.194 -1.643 RESID 26 (K): HA 3.927 3.927 3.937 -0.010 RESID 26 (K): C 179.198 179.198 178.892 0.306 RESID 26 (K): CA 59.769 59.769 59.482 0.287 RESID 26 (K): H 7.738 7.738 7.330 0.408 RESID 27 (E): N 119.788 119.788 118.848 0.940 RESID 27 (E): HA 4.383 4.383 4.036 0.347 RESID 27 (E): C 179.198 179.198 178.944 0.254 RESID 27 (E): CA 58.026 58.026 58.675 -0.649 RESID 27 (E): H 7.949 7.949 7.603 0.346 RESID 28 (A): N 125.019 125.019 122.901 2.118 RESID 28 (A): HA 3.881 3.881 2.943 0.938 RESID 28 (A): C 178.490 178.490 178.914 -0.424 RESID 28 (A): CA 55.555 55.555 54.983 0.572 RESID 28 (A): CB 17.548 17.548 17.926 -0.378 RESID 28 (A): H 9.002 9.002 8.251 0.751 RESID 29 (R): N 117.640 117.640 116.677 0.963 RESID 29 (R): HA 3.831 3.831 3.949 -0.118 RESID 29 (R): C 178.170 178.170 178.520 -0.350 RESID 29 (R): CA 59.732 59.732 58.667 1.065 RESID 29 (R): H 8.058 8.058 7.577 0.481 RESID 30 (R): N 119.415 119.415 119.342 0.073 RESID 30 (R): HA 4.037 4.037 4.217 -0.180 RESID 30 (R): C 178.512 178.512 178.490 0.022 RESID 30 (R): CA 59.379 59.379 58.252 1.127 RESID 30 (R): H 7.754 7.754 7.921 -0.167 RESID 31 (T): N 116.437 116.437 116.485 -0.048 RESID 31 (T): HA 3.715 3.715 3.853 -0.138 RESID 31 (T): C 175.771 175.771 176.245 -0.474 RESID 31 (T): CA 66.911 66.911 66.951 -0.039 RESID 31 (T): H 8.150 8.150 8.178 -0.028 RESID 32 (K): N 120.727 120.727 119.786 0.941 RESID 32 (K): HA 3.967 3.967 4.093 -0.126 RESID 32 (K): C 179.472 179.472 179.373 0.099 RESID 32 (K): CA 60.056 60.056 59.124 0.931 RESID 32 (K): H 8.268 8.268 7.644 0.624 RESID 33 (E): N 118.561 118.561 118.162 0.399 RESID 33 (E): HA 3.956 3.956 4.140 -0.184 RESID 33 (E): C 179.152 179.152 178.717 0.435 RESID 33 (E): CA 59.026 59.026 58.504 0.522 RESID 33 (E): H 8.035 8.035 7.628 0.407 RESID 34 (E): N 119.642 119.642 118.719 0.923 RESID 34 (E): HA 3.981 3.981 4.066 -0.085 RESID 34 (E): C 179.472 179.472 178.121 1.351 RESID 34 (E): CA 59.085 59.085 58.607 0.478 RESID 34 (E): H 8.138 8.138 8.192 -0.054 RESID 35 (E): N 118.051 118.051 115.939 2.112 RESID 35 (E): HA 4.106 4.106 4.419 -0.313 RESID 35 (E): C 177.439 177.439 178.107 -0.668 RESID 35 (E): CA 58.232 58.232 57.490 0.742 RESID 35 (E): H 8.189 8.189 8.006 0.183 RESID 36 (C): N 113.376 113.376 117.417 -4.041 RESID 36 (C): HA 4.634 4.634 4.705 -0.071 RESID 36 (C): C 174.332 174.332 175.940 -1.608 RESID 36 (C): CA 55.849 55.849 59.450 -3.601 RESID 36 (C): H 7.453 7.453 7.476 -0.023 RESID 37 (R): N 121.321 121.321 119.685 1.636 RESID 37 (R): HA 4.343 4.343 4.275 0.068 RESID 37 (R): C 175.422 175.422 176.152 -0.730 RESID 37 (R): CA 56.849 56.849 55.360 1.489 RESID 37 (R): H 7.596 7.596 8.180 -0.584 N HA C CA CB H RESID 3 (Y): -2.366 0.506 -1.624 -2.442 3.551 0.419 RESID 4 (T): -1.021 0.110 -1.375 -0.428 1.447 0.163 RESID 5 (F): -1.258 -0.258 -1.514 -0.072 -0.310 0.145 RESID 6 (R): -6.210 0.199 1.170 -0.978 ----- -0.136 RESID 7 (S): -3.626 -0.089 1.436 0.495 0.125 0.146 RESID 8 (E): 1.581 0.459 -0.319 -0.320 ----- 0.901 RESID 9 (C): -0.708 0.116 -0.867 -2.511 ----- 0.007 RESID 10 (T): -4.008 0.049 0.226 -0.904 ----- -0.232 RESID 11 (N): -0.958 0.201 -0.582 -0.197 0.518 0.045 RESID 12 (K): 0.614 -0.255 0.254 2.356 ----- -0.094 RESID 13 (E): 3.290 0.371 -0.441 0.492 ----- 0.030 RESID 14 (F): 0.072 -0.044 -1.232 0.266 1.487 0.156 RESID 15 (T): -4.794 0.329 0.971 0.601 1.292 0.104 RESID 16 (V): -0.649 0.038 1.237 0.716 -0.499 0.698 RESID 17 (C): -1.787 1.141 0.550 -3.337 11.185 0.307 RESID 18 (R): -4.476 0.130 ----- -0.975 ----- 0.165 RESID 19 (P): ----- -0.039 -0.110 0.992 ----- ----- RESID 20 (N): -4.746 0.274 ----- 0.192 0.349 -0.739 RESID 21 (P): ----- -0.021 0.428 0.106 ----- ----- RESID 22 (E): 1.303 0.146 0.407 0.003 ----- -0.150 RESID 23 (E): 0.371 0.017 0.475 0.204 ----- 0.164 RESID 24 (V): -0.662 -0.127 -1.233 0.161 0.109 0.251 RESID 25 (E): 0.220 0.151 -0.076 0.209 ----- -0.319 RESID 26 (K): -1.643 -0.010 0.306 0.287 ----- 0.408 RESID 27 (E): 0.940 0.347 0.254 -0.649 ----- 0.346 RESID 28 (A): 2.118 0.938 -0.424 0.572 -0.378 0.751 RESID 29 (R): 0.963 -0.118 -0.350 1.065 ----- 0.481 RESID 30 (R): 0.073 -0.180 0.022 1.127 ----- -0.167 RESID 31 (T): -0.048 -0.138 -0.474 -0.039 ----- -0.028 RESID 32 (K): 0.941 -0.126 0.099 0.931 ----- 0.624 RESID 33 (E): 0.399 -0.184 0.435 0.522 ----- 0.407 RESID 34 (E): 0.923 -0.085 1.351 0.478 ----- -0.054 RESID 35 (E): 2.112 -0.313 -0.668 0.742 ----- 0.183 RESID 36 (C): -4.041 -0.071 -1.608 -3.601 ----- -0.023 RESID 37 (R): 1.636 0.068 -0.730 1.489 ----- -0.584 DATA CS_STAT_INFO N RMS: 2.407 ppm Count: 34 Average Difference: 0.745 +/- 2.323 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 36 Average Difference: -0.128 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 34 Average Difference: 0.167 +/- 0.892 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 36 Average Difference: 0.124 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 5.383 ppm Count: 13 Average Difference: -2.624 +/- 4.892 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 34 Average Difference: -0.140 +/- 0.351 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 118.785 1.910 RESID 2 (C): HA 5.839 5.839 4.401 1.438 RESID 2 (C): C 173.350 173.350 174.587 -1.237 RESID 2 (C): CA 55.702 55.702 58.526 -2.824 RESID 2 (C): CB 41.876 41.876 25.915 15.961 RESID 2 (C): H 8.905 8.905 8.823 0.082 RESID 3 (Y): N 124.591 124.591 125.505 -0.914 RESID 3 (Y): HA 4.926 4.926 4.485 0.441 RESID 3 (Y): C 173.350 173.350 175.147 -1.797 RESID 3 (Y): CA 56.349 56.349 58.547 -2.198 RESID 3 (Y): CB 42.767 42.767 39.501 3.266 RESID 3 (Y): H 9.183 9.183 8.698 0.485 RESID 4 (T): N 123.822 123.822 123.672 0.150 RESID 4 (T): HA 5.373 5.373 4.854 0.519 RESID 4 (T): C 172.619 172.619 173.447 -0.828 RESID 4 (T): CA 61.350 61.350 61.304 0.046 RESID 4 (T): CB 70.674 70.674 69.583 1.091 RESID 4 (T): H 8.394 8.394 8.044 0.350 RESID 5 (F): N 123.217 123.217 122.560 0.657 RESID 5 (F): HA 4.743 4.743 4.742 0.001 RESID 5 (F): C 172.002 172.002 173.208 -1.206 RESID 5 (F): CA 55.525 55.525 56.046 -0.521 RESID 5 (F): CB 41.633 41.633 41.324 0.309 RESID 5 (F): H 8.702 8.702 8.673 0.029 RESID 6 (R): N 118.485 118.485 124.622 -6.137 RESID 6 (R): HA 5.057 5.057 4.499 0.558 RESID 6 (R): C 176.799 176.799 174.895 1.904 RESID 6 (R): CA 54.054 54.054 55.017 -0.964 RESID 6 (R): H 8.577 8.577 8.710 -0.133 RESID 7 (S): N 117.444 117.444 120.068 -2.624 RESID 7 (S): HA 4.604 4.604 4.782 -0.178 RESID 7 (S): C 176.434 176.434 174.475 1.959 RESID 7 (S): CA 57.910 57.910 56.740 1.170 RESID 7 (S): CB 64.422 64.422 64.979 -0.557 RESID 7 (S): H 8.861 8.861 8.194 0.667 RESID 8 (E): N 129.341 129.341 127.920 1.421 RESID 8 (E): HA 4.599 4.599 4.213 0.386 RESID 8 (E): C 176.776 176.776 176.942 -0.166 RESID 8 (E): CA 58.350 58.350 58.482 -0.132 RESID 8 (E): H 9.939 9.939 9.051 0.888 RESID 9 (C): N 115.711 115.711 116.434 -0.723 RESID 9 (C): HA 4.511 4.511 4.492 0.019 RESID 9 (C): C 175.040 175.040 176.222 -1.182 RESID 9 (C): CA 58.379 58.379 59.613 -1.234 RESID 9 (C): H 8.334 8.334 8.412 -0.078 RESID 10 (T): N 106.635 106.635 113.718 -7.083 RESID 10 (T): HA 4.482 4.482 4.448 0.034 RESID 10 (T): C 175.040 175.040 175.239 -0.199 RESID 10 (T): CA 61.056 61.056 62.175 -1.119 RESID 10 (T): H 7.539 7.539 7.664 -0.125 RESID 11 (N): N 117.332 117.332 118.761 -1.429 RESID 11 (N): HA 4.609 4.609 4.331 0.278 RESID 11 (N): C 173.669 173.669 174.016 -0.347 RESID 11 (N): CA 54.525 54.525 55.513 -0.988 RESID 11 (N): CB 38.237 38.237 37.238 0.999 RESID 11 (N): H 8.049 8.049 7.964 0.085 RESID 12 (K): N 119.374 119.374 119.684 -0.310 RESID 12 (K): HA 4.205 4.205 4.284 -0.079 RESID 12 (K): C 174.697 174.697 174.837 -0.140 RESID 12 (K): CA 56.348 56.348 55.389 0.959 RESID 12 (K): H 7.450 7.450 7.913 -0.463 RESID 13 (E): N 123.344 123.344 120.422 2.922 RESID 13 (E): HA 4.852 4.852 4.200 0.652 RESID 13 (E): C 174.743 174.743 175.190 -0.447 RESID 13 (E): CA 55.113 55.113 54.759 0.354 RESID 13 (E): H 8.289 8.289 8.140 0.149 RESID 14 (F): N 122.157 122.157 120.869 1.288 RESID 14 (F): HA 4.626 4.626 4.667 -0.041 RESID 14 (F): C 173.418 173.418 174.159 -0.741 RESID 14 (F): CA 56.673 56.673 56.392 0.281 RESID 14 (F): CB 42.920 42.920 41.426 1.494 RESID 14 (F): H 8.688 8.688 8.709 -0.021 RESID 15 (T): N 116.232 116.232 119.548 -3.316 RESID 15 (T): HA 5.189 5.189 5.112 0.077 RESID 15 (T): C 174.058 174.058 173.331 0.727 RESID 15 (T): CA 62.145 62.145 61.368 0.777 RESID 15 (T): CB 71.370 71.370 70.223 1.147 RESID 15 (T): H 8.575 8.575 8.380 0.195 RESID 16 (V): N 126.975 126.975 126.576 0.399 RESID 16 (V): HA 4.515 4.515 4.549 -0.034 RESID 16 (V): C 174.697 174.697 173.346 1.351 RESID 16 (V): CA 60.839 60.839 60.000 0.839 RESID 16 (V): CB 35.133 35.133 36.137 -1.004 RESID 16 (V): H 9.277 9.277 9.014 0.263 RESID 17 (C): N 125.613 125.613 127.778 -2.165 RESID 17 (C): HA 5.925 5.925 4.806 1.119 RESID 17 (C): C 174.697 174.697 174.020 0.677 RESID 17 (C): CA 54.966 54.966 57.734 -2.768 RESID 17 (C): CB 38.222 38.222 26.537 11.685 RESID 17 (C): H 8.987 8.987 8.530 0.457 RESID 18 (R): N 122.294 122.294 127.455 -5.161 RESID 18 (R): HA 4.855 4.855 4.848 0.007 RESID 18 (R): CA 52.465 52.465 52.644 -0.179 RESID 18 (R): H 8.491 8.491 8.447 0.044 RESID 19 (P): HA 4.380 4.380 4.420 -0.040 RESID 19 (P): C 175.771 175.771 175.975 -0.204 RESID 19 (P): CA 64.994 64.994 63.730 1.264 RESID 20 (N): N 112.393 112.393 116.379 -3.986 RESID 20 (N): HA 5.249 5.249 4.904 0.345 RESID 20 (N): CA 50.377 50.377 50.335 0.042 RESID 20 (N): CB 39.516 39.516 39.367 0.149 RESID 20 (N): H 7.214 7.214 7.990 -0.776 RESID 21 (P): HA 4.146 4.146 4.211 -0.065 RESID 21 (P): C 178.467 178.467 177.898 0.569 RESID 21 (P): CA 65.270 65.270 64.618 0.652 RESID 22 (E): N 119.049 119.049 118.909 0.140 RESID 22 (E): HA 4.109 4.109 4.011 0.098 RESID 22 (E): C 179.152 179.152 178.791 0.361 RESID 22 (E): CA 59.732 59.732 59.932 -0.200 RESID 22 (E): H 8.756 8.756 8.871 -0.115 RESID 23 (E): N 118.774 118.774 118.867 -0.093 RESID 23 (E): HA 4.107 4.107 4.125 -0.018 RESID 23 (E): C 179.403 179.403 179.099 0.304 RESID 23 (E): CA 58.614 58.614 58.755 -0.141 RESID 23 (E): H 7.863 7.863 7.682 0.181 RESID 24 (V): N 119.889 119.889 120.148 -0.259 RESID 24 (V): HA 3.397 3.397 3.577 -0.180 RESID 24 (V): C 176.753 176.753 178.052 -1.299 RESID 24 (V): CA 66.911 66.911 66.620 0.291 RESID 24 (V): CB 31.503 31.503 31.346 0.157 RESID 24 (V): H 7.552 7.552 7.434 0.118 RESID 25 (E): N 118.433 118.433 119.053 -0.620 RESID 25 (E): HA 3.833 3.833 3.858 -0.025 RESID 25 (E): C 178.718 178.718 178.966 -0.248 RESID 25 (E): CA 59.350 59.350 59.512 -0.162 RESID 25 (E): H 7.835 7.835 8.300 -0.465 RESID 26 (K): N 118.551 118.551 119.569 -1.018 RESID 26 (K): HA 3.927 3.927 3.964 -0.037 RESID 26 (K): C 179.198 179.198 179.290 -0.092 RESID 26 (K): CA 59.769 59.769 59.489 0.280 RESID 26 (K): H 7.738 7.738 7.520 0.218 RESID 27 (E): N 119.788 119.788 118.668 1.120 RESID 27 (E): HA 4.383 4.383 4.061 0.322 RESID 27 (E): C 179.198 179.198 178.999 0.199 RESID 27 (E): CA 58.026 58.026 59.003 -0.977 RESID 27 (E): H 7.949 7.949 7.644 0.305 RESID 28 (A): N 125.019 125.019 122.785 2.234 RESID 28 (A): HA 3.881 3.881 3.093 0.788 RESID 28 (A): C 178.490 178.490 179.092 -0.602 RESID 28 (A): CA 55.555 55.555 55.059 0.496 RESID 28 (A): CB 17.548 17.548 18.162 -0.614 RESID 28 (A): H 9.002 9.002 8.462 0.540 RESID 29 (R): N 117.640 117.640 116.815 0.825 RESID 29 (R): HA 3.831 3.831 3.990 -0.159 RESID 29 (R): C 178.170 178.170 178.500 -0.330 RESID 29 (R): CA 59.732 59.732 58.729 1.003 RESID 29 (R): H 8.058 8.058 7.870 0.188 RESID 30 (R): N 119.415 119.415 119.450 -0.035 RESID 30 (R): HA 4.037 4.037 4.236 -0.199 RESID 30 (R): C 178.512 178.512 178.390 0.122 RESID 30 (R): CA 59.379 59.379 58.545 0.834 RESID 30 (R): H 7.754 7.754 8.030 -0.276 RESID 31 (T): N 116.437 116.437 115.708 0.729 RESID 31 (T): HA 3.715 3.715 3.897 -0.182 RESID 31 (T): C 175.771 175.771 176.448 -0.677 RESID 31 (T): CA 66.911 66.911 66.645 0.266 RESID 31 (T): H 8.150 8.150 7.957 0.193 RESID 32 (K): N 120.727 120.727 120.078 0.649 RESID 32 (K): HA 3.967 3.967 4.130 -0.163 RESID 32 (K): C 179.472 179.472 179.319 0.153 RESID 32 (K): CA 60.056 60.056 59.053 1.004 RESID 32 (K): H 8.268 8.268 7.935 0.333 RESID 33 (E): N 118.561 118.561 119.201 -0.640 RESID 33 (E): HA 3.956 3.956 4.068 -0.112 RESID 33 (E): C 179.152 179.152 178.670 0.482 RESID 33 (E): CA 59.026 59.026 58.874 0.152 RESID 33 (E): H 8.035 8.035 7.795 0.240 RESID 34 (E): N 119.642 119.642 117.216 2.426 RESID 34 (E): HA 3.981 3.981 4.090 -0.109 RESID 34 (E): C 179.472 179.472 178.390 1.082 RESID 34 (E): CA 59.085 59.085 58.580 0.505 RESID 34 (E): H 8.138 8.138 7.959 0.179 RESID 35 (E): N 118.051 118.051 116.599 1.452 RESID 35 (E): HA 4.106 4.106 4.303 -0.197 RESID 35 (E): C 177.439 177.439 177.496 -0.057 RESID 35 (E): CA 58.232 58.232 57.346 0.886 RESID 35 (E): H 8.189 8.189 7.967 0.222 RESID 36 (C): N 113.376 113.376 116.769 -3.393 RESID 36 (C): HA 4.634 4.634 4.757 -0.123 RESID 36 (C): C 174.332 174.332 175.952 -1.620 RESID 36 (C): CA 55.849 55.849 59.013 -3.164 RESID 36 (C): H 7.453 7.453 7.855 -0.402 RESID 37 (R): N 121.321 121.321 119.354 1.967 RESID 37 (R): HA 4.343 4.343 4.280 0.063 RESID 37 (R): C 175.422 175.422 175.702 -0.280 RESID 37 (R): CA 56.849 56.849 56.103 0.746 RESID 37 (R): H 7.596 7.596 8.084 -0.488 N HA C CA CB H RESID 3 (Y): -0.914 0.441 -1.797 -2.198 3.266 0.485 RESID 4 (T): 0.150 0.519 -0.828 0.046 1.091 0.350 RESID 5 (F): 0.657 0.001 -1.206 -0.521 0.309 0.029 RESID 6 (R): -6.137 0.558 1.904 -0.964 ----- -0.133 RESID 7 (S): -2.624 -0.178 1.959 1.170 -0.557 0.667 RESID 8 (E): 1.421 0.386 -0.166 -0.132 ----- 0.888 RESID 9 (C): -0.723 0.019 -1.182 -1.234 ----- -0.078 RESID 10 (T): -7.083 0.034 -0.199 -1.119 ----- -0.125 RESID 11 (N): -1.429 0.278 -0.347 -0.988 0.999 0.085 RESID 12 (K): -0.310 -0.079 -0.140 0.959 ----- -0.463 RESID 13 (E): 2.922 0.652 -0.447 0.354 ----- 0.149 RESID 14 (F): 1.288 -0.041 -0.741 0.281 1.494 -0.021 RESID 15 (T): -3.316 0.077 0.727 0.777 1.147 0.195 RESID 16 (V): 0.399 -0.034 1.351 0.839 -1.004 0.263 RESID 17 (C): -2.165 1.119 0.677 -2.768 11.685 0.457 RESID 18 (R): -5.161 0.007 ----- -0.179 ----- 0.044 RESID 19 (P): ----- -0.040 -0.204 1.264 ----- ----- RESID 20 (N): -3.986 0.345 ----- 0.042 0.149 -0.776 RESID 21 (P): ----- -0.065 0.569 0.652 ----- ----- RESID 22 (E): 0.140 0.098 0.361 -0.200 ----- -0.115 RESID 23 (E): -0.093 -0.018 0.304 -0.141 ----- 0.181 RESID 24 (V): -0.259 -0.180 -1.299 0.291 0.157 0.118 RESID 25 (E): -0.620 -0.025 -0.248 -0.162 ----- -0.465 RESID 26 (K): -1.018 -0.037 -0.092 0.280 ----- 0.218 RESID 27 (E): 1.120 0.322 0.199 -0.977 ----- 0.305 RESID 28 (A): 2.234 0.788 -0.602 0.496 -0.614 0.540 RESID 29 (R): 0.825 -0.159 -0.330 1.003 ----- 0.188 RESID 30 (R): -0.035 -0.199 0.122 0.834 ----- -0.276 RESID 31 (T): 0.729 -0.182 -0.677 0.266 ----- 0.193 RESID 32 (K): 0.649 -0.163 0.153 1.004 ----- 0.333 RESID 33 (E): -0.640 -0.112 0.482 0.152 ----- 0.240 RESID 34 (E): 2.426 -0.109 1.082 0.505 ----- 0.179 RESID 35 (E): 1.452 -0.197 -0.057 0.886 ----- 0.222 RESID 36 (C): -3.393 -0.123 -1.620 -3.164 ----- -0.402 RESID 37 (R): 1.967 0.063 -0.280 0.746 ----- -0.488 DATA CS_STAT_INFO N RMS: 2.462 ppm Count: 34 Average Difference: 0.577 +/- 2.429 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 36 Average Difference: -0.145 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 34 Average Difference: 0.112 +/- 0.897 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 36 Average Difference: 0.131 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 5.613 ppm Count: 13 Average Difference: -2.622 +/- 5.166 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 34 Average Difference: -0.090 +/- 0.350 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 122.774 -2.079 RESID 2 (C): HA 5.839 5.839 4.718 1.121 RESID 2 (C): C 173.350 173.350 175.438 -2.088 RESID 2 (C): CA 55.702 55.702 58.845 -3.143 RESID 2 (C): CB 41.876 41.876 26.125 15.751 RESID 2 (C): H 8.905 8.905 8.626 0.279 RESID 3 (Y): N 124.591 124.591 128.041 -3.450 RESID 3 (Y): HA 4.926 4.926 4.483 0.443 RESID 3 (Y): C 173.350 173.350 174.864 -1.514 RESID 3 (Y): CA 56.349 56.349 57.481 -1.132 RESID 3 (Y): CB 42.767 42.767 39.188 3.579 RESID 3 (Y): H 9.183 9.183 8.862 0.321 RESID 4 (T): N 123.822 123.822 125.186 -1.364 RESID 4 (T): HA 5.373 5.373 5.184 0.189 RESID 4 (T): C 172.619 172.619 173.622 -1.003 RESID 4 (T): CA 61.350 61.350 61.823 -0.473 RESID 4 (T): CB 70.674 70.674 69.314 1.360 RESID 4 (T): H 8.394 8.394 8.389 0.005 RESID 5 (F): N 123.217 123.217 124.150 -0.933 RESID 5 (F): HA 4.743 4.743 4.844 -0.101 RESID 5 (F): C 172.002 172.002 173.430 -1.428 RESID 5 (F): CA 55.525 55.525 55.291 0.235 RESID 5 (F): CB 41.633 41.633 41.620 0.013 RESID 5 (F): H 8.702 8.702 8.492 0.210 RESID 6 (R): N 118.485 118.485 124.381 -5.896 RESID 6 (R): HA 5.057 5.057 4.416 0.641 RESID 6 (R): C 176.799 176.799 175.544 1.255 RESID 6 (R): CA 54.054 54.054 55.079 -1.025 RESID 6 (R): H 8.577 8.577 8.574 0.003 RESID 7 (S): N 117.444 117.444 120.594 -3.150 RESID 7 (S): HA 4.604 4.604 4.785 -0.181 RESID 7 (S): C 176.434 176.434 174.557 1.877 RESID 7 (S): CA 57.910 57.910 56.909 1.001 RESID 7 (S): CB 64.422 64.422 64.339 0.083 RESID 7 (S): H 8.861 8.861 8.545 0.316 RESID 8 (E): N 129.341 129.341 128.125 1.216 RESID 8 (E): HA 4.599 4.599 4.104 0.495 RESID 8 (E): C 176.776 176.776 177.102 -0.326 RESID 8 (E): CA 58.350 58.350 58.895 -0.545 RESID 8 (E): H 9.939 9.939 9.111 0.828 RESID 9 (C): N 115.711 115.711 116.748 -1.037 RESID 9 (C): HA 4.511 4.511 4.380 0.131 RESID 9 (C): C 175.040 175.040 176.458 -1.418 RESID 9 (C): CA 58.379 58.379 60.463 -2.084 RESID 9 (C): H 8.334 8.334 8.530 -0.196 RESID 10 (T): N 106.635 106.635 113.030 -6.395 RESID 10 (T): HA 4.482 4.482 4.462 0.020 RESID 10 (T): C 175.040 175.040 174.370 0.670 RESID 10 (T): CA 61.056 61.056 62.501 -1.445 RESID 10 (T): H 7.539 7.539 7.807 -0.268 RESID 11 (N): N 117.332 117.332 118.497 -1.165 RESID 11 (N): HA 4.609 4.609 4.264 0.345 RESID 11 (N): C 173.669 173.669 174.093 -0.424 RESID 11 (N): CA 54.525 54.525 55.404 -0.879 RESID 11 (N): CB 38.237 38.237 37.140 1.097 RESID 11 (N): H 8.049 8.049 8.235 -0.186 RESID 12 (K): N 119.374 119.374 119.784 -0.410 RESID 12 (K): HA 4.205 4.205 4.067 0.138 RESID 12 (K): C 174.697 174.697 175.211 -0.514 RESID 12 (K): CA 56.348 56.348 55.705 0.643 RESID 12 (K): H 7.450 7.450 8.052 -0.602 RESID 13 (E): N 123.344 123.344 120.239 3.105 RESID 13 (E): HA 4.852 4.852 4.167 0.685 RESID 13 (E): C 174.743 174.743 175.094 -0.351 RESID 13 (E): CA 55.113 55.113 55.067 0.046 RESID 13 (E): H 8.289 8.289 8.018 0.271 RESID 14 (F): N 122.157 122.157 119.880 2.277 RESID 14 (F): HA 4.626 4.626 4.615 0.011 RESID 14 (F): C 173.418 173.418 174.196 -0.778 RESID 14 (F): CA 56.673 56.673 56.147 0.526 RESID 14 (F): CB 42.920 42.920 42.724 0.196 RESID 14 (F): H 8.688 8.688 8.128 0.560 RESID 15 (T): N 116.232 116.232 118.027 -1.795 RESID 15 (T): HA 5.189 5.189 5.115 0.074 RESID 15 (T): C 174.058 174.058 173.327 0.731 RESID 15 (T): CA 62.145 62.145 61.615 0.530 RESID 15 (T): CB 71.370 71.370 71.054 0.316 RESID 15 (T): H 8.575 8.575 8.387 0.188 RESID 16 (V): N 126.975 126.975 126.944 0.031 RESID 16 (V): HA 4.515 4.515 4.545 -0.030 RESID 16 (V): C 174.697 174.697 173.835 0.862 RESID 16 (V): CA 60.839 60.839 60.172 0.667 RESID 16 (V): CB 35.133 35.133 35.239 -0.106 RESID 16 (V): H 9.277 9.277 8.842 0.435 RESID 17 (C): N 125.613 125.613 128.633 -3.020 RESID 17 (C): HA 5.925 5.925 4.861 1.064 RESID 17 (C): C 174.697 174.697 174.122 0.575 RESID 17 (C): CA 54.966 54.966 58.337 -3.371 RESID 17 (C): CB 38.222 38.222 26.004 12.218 RESID 17 (C): H 8.987 8.987 8.672 0.315 RESID 18 (R): N 122.294 122.294 126.843 -4.549 RESID 18 (R): HA 4.855 4.855 4.782 0.073 RESID 18 (R): CA 52.465 52.465 52.709 -0.244 RESID 18 (R): H 8.491 8.491 8.524 -0.033 RESID 19 (P): HA 4.380 4.380 4.398 -0.018 RESID 19 (P): C 175.771 175.771 176.197 -0.426 RESID 19 (P): CA 64.994 64.994 63.831 1.163 RESID 20 (N): N 112.393 112.393 118.269 -5.876 RESID 20 (N): HA 5.249 5.249 4.967 0.282 RESID 20 (N): CA 50.377 50.377 50.458 -0.081 RESID 20 (N): CB 39.516 39.516 39.432 0.084 RESID 20 (N): H 7.214 7.214 8.239 -1.025 RESID 21 (P): HA 4.146 4.146 4.165 -0.019 RESID 21 (P): C 178.467 178.467 178.477 -0.010 RESID 21 (P): CA 65.270 65.270 65.023 0.247 RESID 22 (E): N 119.049 119.049 119.314 -0.265 RESID 22 (E): HA 4.109 4.109 3.996 0.113 RESID 22 (E): C 179.152 179.152 178.649 0.503 RESID 22 (E): CA 59.732 59.732 60.007 -0.275 RESID 22 (E): H 8.756 8.756 8.799 -0.043 RESID 23 (E): N 118.774 118.774 117.002 1.772 RESID 23 (E): HA 4.107 4.107 4.142 -0.035 RESID 23 (E): C 179.403 179.403 179.044 0.359 RESID 23 (E): CA 58.614 58.614 58.813 -0.199 RESID 23 (E): H 7.863 7.863 8.325 -0.462 RESID 24 (V): N 119.889 119.889 119.753 0.136 RESID 24 (V): HA 3.397 3.397 3.624 -0.227 RESID 24 (V): C 176.753 176.753 177.965 -1.212 RESID 24 (V): CA 66.911 66.911 67.116 -0.205 RESID 24 (V): CB 31.503 31.503 31.598 -0.095 RESID 24 (V): H 7.552 7.552 7.931 -0.379 RESID 25 (E): N 118.433 118.433 118.399 0.034 RESID 25 (E): HA 3.833 3.833 3.845 -0.012 RESID 25 (E): C 178.718 178.718 178.782 -0.064 RESID 25 (E): CA 59.350 59.350 59.279 0.071 RESID 25 (E): H 7.835 7.835 8.159 -0.324 RESID 26 (K): N 118.551 118.551 120.581 -2.030 RESID 26 (K): HA 3.927 3.927 4.002 -0.075 RESID 26 (K): C 179.198 179.198 179.079 0.119 RESID 26 (K): CA 59.769 59.769 59.304 0.465 RESID 26 (K): H 7.738 7.738 7.391 0.347 RESID 27 (E): N 119.788 119.788 119.015 0.773 RESID 27 (E): HA 4.383 4.383 4.168 0.214 RESID 27 (E): C 179.198 179.198 178.851 0.347 RESID 27 (E): CA 58.026 58.026 58.553 -0.527 RESID 27 (E): H 7.949 7.949 8.001 -0.052 RESID 28 (A): N 125.019 125.019 122.991 2.028 RESID 28 (A): HA 3.881 3.881 3.712 0.169 RESID 28 (A): C 178.490 178.490 179.178 -0.688 RESID 28 (A): CA 55.555 55.555 55.283 0.272 RESID 28 (A): CB 17.548 17.548 18.128 -0.581 RESID 28 (A): H 9.002 9.002 8.525 0.477 RESID 29 (R): N 117.640 117.640 116.785 0.855 RESID 29 (R): HA 3.831 3.831 3.996 -0.165 RESID 29 (R): C 178.170 178.170 178.415 -0.245 RESID 29 (R): CA 59.732 59.732 58.857 0.875 RESID 29 (R): H 8.058 8.058 8.032 0.026 RESID 30 (R): N 119.415 119.415 119.541 -0.126 RESID 30 (R): HA 4.037 4.037 4.252 -0.215 RESID 30 (R): C 178.512 178.512 178.598 -0.086 RESID 30 (R): CA 59.379 59.379 58.324 1.056 RESID 30 (R): H 7.754 7.754 7.574 0.180 RESID 31 (T): N 116.437 116.437 116.816 -0.379 RESID 31 (T): HA 3.715 3.715 3.825 -0.110 RESID 31 (T): C 175.771 175.771 176.395 -0.624 RESID 31 (T): CA 66.911 66.911 66.922 -0.011 RESID 31 (T): H 8.150 8.150 8.333 -0.183 RESID 32 (K): N 120.727 120.727 120.232 0.495 RESID 32 (K): HA 3.967 3.967 4.054 -0.087 RESID 32 (K): C 179.472 179.472 179.323 0.149 RESID 32 (K): CA 60.056 60.056 59.192 0.864 RESID 32 (K): H 8.268 8.268 7.925 0.343 RESID 33 (E): N 118.561 118.561 115.899 2.662 RESID 33 (E): HA 3.956 3.956 4.169 -0.213 RESID 33 (E): C 179.152 179.152 177.772 1.380 RESID 33 (E): CA 59.026 59.026 57.711 1.315 RESID 33 (E): H 8.035 8.035 7.659 0.376 RESID 34 (E): N 119.642 119.642 119.231 0.411 RESID 34 (E): HA 3.981 3.981 4.158 -0.177 RESID 34 (E): C 179.472 179.472 179.253 0.219 RESID 34 (E): CA 59.085 59.085 58.808 0.277 RESID 34 (E): H 8.138 8.138 8.004 0.134 RESID 35 (E): N 118.051 118.051 118.383 -0.332 RESID 35 (E): HA 4.106 4.106 4.236 -0.130 RESID 35 (E): C 177.439 177.439 176.893 0.546 RESID 35 (E): CA 58.232 58.232 58.245 -0.013 RESID 35 (E): H 8.189 8.189 8.030 0.159 RESID 36 (C): N 113.376 113.376 117.193 -3.817 RESID 36 (C): HA 4.634 4.634 4.590 0.044 RESID 36 (C): C 174.332 174.332 174.712 -0.380 RESID 36 (C): CA 55.849 55.849 58.544 -2.696 RESID 36 (C): H 7.453 7.453 7.658 -0.205 RESID 37 (R): N 121.321 121.321 120.117 1.204 RESID 37 (R): HA 4.343 4.343 4.799 -0.456 RESID 37 (R): C 175.422 175.422 173.808 1.614 RESID 37 (R): CA 56.849 56.849 55.102 1.748 RESID 37 (R): H 7.596 7.596 7.426 0.170 N HA C CA CB H RESID 3 (Y): -3.450 0.443 -1.514 -1.132 3.579 0.321 RESID 4 (T): -1.364 0.189 -1.003 -0.473 1.360 0.005 RESID 5 (F): -0.933 -0.101 -1.428 0.235 0.013 0.210 RESID 6 (R): -5.896 0.641 1.255 -1.025 ----- 0.003 RESID 7 (S): -3.150 -0.181 1.877 1.001 0.083 0.316 RESID 8 (E): 1.216 0.495 -0.326 -0.545 ----- 0.828 RESID 9 (C): -1.037 0.131 -1.418 -2.084 ----- -0.196 RESID 10 (T): -6.395 0.020 0.670 -1.445 ----- -0.268 RESID 11 (N): -1.165 0.345 -0.424 -0.879 1.097 -0.186 RESID 12 (K): -0.410 0.138 -0.514 0.643 ----- -0.602 RESID 13 (E): 3.105 0.685 -0.351 0.046 ----- 0.271 RESID 14 (F): 2.277 0.011 -0.778 0.526 0.196 0.560 RESID 15 (T): -1.795 0.074 0.731 0.530 0.316 0.188 RESID 16 (V): 0.031 -0.030 0.862 0.667 -0.106 0.435 RESID 17 (C): -3.020 1.064 0.575 -3.371 12.218 0.315 RESID 18 (R): -4.549 0.073 ----- -0.244 ----- -0.033 RESID 19 (P): ----- -0.018 -0.426 1.163 ----- ----- RESID 20 (N): -5.876 0.282 ----- -0.081 0.084 -1.025 RESID 21 (P): ----- -0.019 -0.010 0.247 ----- ----- RESID 22 (E): -0.265 0.113 0.503 -0.275 ----- -0.043 RESID 23 (E): 1.772 -0.035 0.359 -0.199 ----- -0.462 RESID 24 (V): 0.136 -0.227 -1.212 -0.205 -0.095 -0.379 RESID 25 (E): 0.034 -0.012 -0.064 0.071 ----- -0.324 RESID 26 (K): -2.030 -0.075 0.119 0.465 ----- 0.347 RESID 27 (E): 0.773 0.214 0.347 -0.527 ----- -0.052 RESID 28 (A): 2.028 0.169 -0.688 0.272 -0.581 0.477 RESID 29 (R): 0.855 -0.165 -0.245 0.875 ----- 0.026 RESID 30 (R): -0.126 -0.215 -0.086 1.056 ----- 0.180 RESID 31 (T): -0.379 -0.110 -0.624 -0.011 ----- -0.183 RESID 32 (K): 0.495 -0.087 0.149 0.864 ----- 0.343 RESID 33 (E): 2.662 -0.213 1.380 1.315 ----- 0.376 RESID 34 (E): 0.411 -0.177 0.219 0.277 ----- 0.134 RESID 35 (E): -0.332 -0.130 0.546 -0.013 ----- 0.159 RESID 36 (C): -3.817 0.044 -0.380 -2.696 ----- -0.205 RESID 37 (R): 1.204 -0.456 1.614 1.748 ----- 0.170 DATA CS_STAT_INFO N RMS: 2.587 ppm Count: 34 Average Difference: 0.914 +/- 2.457 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 36 Average Difference: -0.111 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.912 ppm Count: 34 Average Difference: 0.070 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 36 Average Difference: 0.176 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 5.641 ppm Count: 13 Average Difference: -2.609 +/- 5.206 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 34 Average Difference: -0.058 +/- 0.366 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 122.646 -1.951 RESID 2 (C): HA 5.839 5.839 4.726 1.113 RESID 2 (C): C 173.350 173.350 175.046 -1.696 RESID 2 (C): CA 55.702 55.702 58.390 -2.688 RESID 2 (C): CB 41.876 41.876 25.315 16.561 RESID 2 (C): H 8.905 8.905 8.906 -0.001 RESID 3 (Y): N 124.591 124.591 127.933 -3.342 RESID 3 (Y): HA 4.926 4.926 4.524 0.402 RESID 3 (Y): C 173.350 173.350 174.432 -1.082 RESID 3 (Y): CA 56.349 56.349 57.706 -1.357 RESID 3 (Y): CB 42.767 42.767 39.814 2.953 RESID 3 (Y): H 9.183 9.183 8.593 0.590 RESID 4 (T): N 123.822 123.822 124.258 -0.436 RESID 4 (T): HA 5.373 5.373 5.124 0.249 RESID 4 (T): C 172.619 172.619 173.500 -0.881 RESID 4 (T): CA 61.350 61.350 61.420 -0.070 RESID 4 (T): CB 70.674 70.674 69.381 1.293 RESID 4 (T): H 8.394 8.394 8.120 0.274 RESID 5 (F): N 123.217 123.217 123.049 0.168 RESID 5 (F): HA 4.743 4.743 4.875 -0.132 RESID 5 (F): C 172.002 172.002 172.846 -0.844 RESID 5 (F): CA 55.525 55.525 55.744 -0.219 RESID 5 (F): CB 41.633 41.633 41.509 0.124 RESID 5 (F): H 8.702 8.702 8.375 0.327 RESID 6 (R): N 118.485 118.485 124.816 -6.331 RESID 6 (R): HA 5.057 5.057 4.858 0.199 RESID 6 (R): C 176.799 176.799 175.466 1.333 RESID 6 (R): CA 54.054 54.054 54.797 -0.743 RESID 6 (R): H 8.577 8.577 8.618 -0.041 RESID 7 (S): N 117.444 117.444 120.593 -3.149 RESID 7 (S): HA 4.604 4.604 4.651 -0.047 RESID 7 (S): C 176.434 176.434 175.464 0.970 RESID 7 (S): CA 57.910 57.910 57.586 0.324 RESID 7 (S): CB 64.422 64.422 64.549 -0.128 RESID 7 (S): H 8.861 8.861 8.588 0.273 RESID 8 (E): N 129.341 129.341 126.730 2.611 RESID 8 (E): HA 4.599 4.599 4.151 0.448 RESID 8 (E): C 176.776 176.776 177.058 -0.282 RESID 8 (E): CA 58.350 58.350 58.826 -0.476 RESID 8 (E): H 9.939 9.939 9.131 0.808 RESID 9 (C): N 115.711 115.711 115.993 -0.282 RESID 9 (C): HA 4.511 4.511 4.636 -0.125 RESID 9 (C): C 175.040 175.040 175.509 -0.469 RESID 9 (C): CA 58.379 58.379 58.776 -0.397 RESID 9 (C): H 8.334 8.334 7.882 0.452 RESID 10 (T): N 106.635 106.635 114.276 -7.641 RESID 10 (T): HA 4.482 4.482 4.448 0.034 RESID 10 (T): C 175.040 175.040 174.572 0.468 RESID 10 (T): CA 61.056 61.056 62.569 -1.513 RESID 10 (T): H 7.539 7.539 7.632 -0.093 RESID 11 (N): N 117.332 117.332 118.788 -1.456 RESID 11 (N): HA 4.609 4.609 4.273 0.336 RESID 11 (N): C 173.669 173.669 173.507 0.162 RESID 11 (N): CA 54.525 54.525 55.328 -0.803 RESID 11 (N): CB 38.237 38.237 37.926 0.311 RESID 11 (N): H 8.049 8.049 8.430 -0.381 RESID 12 (K): N 119.374 119.374 118.259 1.115 RESID 12 (K): HA 4.205 4.205 4.466 -0.261 RESID 12 (K): C 174.697 174.697 174.395 0.302 RESID 12 (K): CA 56.348 56.348 54.533 1.815 RESID 12 (K): H 7.450 7.450 7.265 0.185 RESID 13 (E): N 123.344 123.344 120.933 2.411 RESID 13 (E): HA 4.852 4.852 4.371 0.481 RESID 13 (E): C 174.743 174.743 175.314 -0.571 RESID 13 (E): CA 55.113 55.113 55.098 0.015 RESID 13 (E): H 8.289 8.289 8.227 0.062 RESID 14 (F): N 122.157 122.157 120.066 2.091 RESID 14 (F): HA 4.626 4.626 4.512 0.114 RESID 14 (F): C 173.418 173.418 174.455 -1.037 RESID 14 (F): CA 56.673 56.673 56.560 0.113 RESID 14 (F): CB 42.920 42.920 41.924 0.996 RESID 14 (F): H 8.688 8.688 8.315 0.373 RESID 15 (T): N 116.232 116.232 120.165 -3.933 RESID 15 (T): HA 5.189 5.189 5.065 0.124 RESID 15 (T): C 174.058 174.058 173.451 0.607 RESID 15 (T): CA 62.145 62.145 61.764 0.381 RESID 15 (T): CB 71.370 71.370 69.781 1.589 RESID 15 (T): H 8.575 8.575 8.434 0.141 RESID 16 (V): N 126.975 126.975 127.279 -0.304 RESID 16 (V): HA 4.515 4.515 4.500 0.015 RESID 16 (V): C 174.697 174.697 174.223 0.474 RESID 16 (V): CA 60.839 60.839 60.376 0.463 RESID 16 (V): CB 35.133 35.133 34.355 0.778 RESID 16 (V): H 9.277 9.277 8.890 0.387 RESID 17 (C): N 125.613 125.613 128.900 -3.287 RESID 17 (C): HA 5.925 5.925 4.930 0.995 RESID 17 (C): C 174.697 174.697 174.624 0.073 RESID 17 (C): CA 54.966 54.966 57.402 -2.436 RESID 17 (C): CB 38.222 38.222 25.108 13.114 RESID 17 (C): H 8.987 8.987 8.903 0.084 RESID 18 (R): N 122.294 122.294 125.138 -2.844 RESID 18 (R): HA 4.855 4.855 4.689 0.166 RESID 18 (R): CA 52.465 52.465 52.918 -0.453 RESID 18 (R): H 8.491 8.491 7.720 0.771 RESID 19 (P): HA 4.380 4.380 4.311 0.069 RESID 19 (P): C 175.771 175.771 176.122 -0.351 RESID 19 (P): CA 64.994 64.994 64.438 0.556 RESID 20 (N): N 112.393 112.393 113.593 -1.200 RESID 20 (N): HA 5.249 5.249 5.020 0.229 RESID 20 (N): CA 50.377 50.377 50.279 0.098 RESID 20 (N): CB 39.516 39.516 39.713 -0.197 RESID 20 (N): H 7.214 7.214 7.597 -0.383 RESID 21 (P): HA 4.146 4.146 4.235 -0.089 RESID 21 (P): C 178.467 178.467 178.157 0.310 RESID 21 (P): CA 65.270 65.270 65.022 0.248 RESID 22 (E): N 119.049 119.049 118.753 0.296 RESID 22 (E): HA 4.109 4.109 4.200 -0.091 RESID 22 (E): C 179.152 179.152 179.271 -0.119 RESID 22 (E): CA 59.732 59.732 59.921 -0.189 RESID 22 (E): H 8.756 8.756 8.942 -0.186 RESID 23 (E): N 118.774 118.774 119.417 -0.643 RESID 23 (E): HA 4.107 4.107 4.001 0.106 RESID 23 (E): C 179.403 179.403 178.806 0.597 RESID 23 (E): CA 58.614 58.614 59.151 -0.538 RESID 23 (E): H 7.863 7.863 7.669 0.194 RESID 24 (V): N 119.889 119.889 119.750 0.139 RESID 24 (V): HA 3.397 3.397 3.600 -0.203 RESID 24 (V): C 176.753 176.753 178.052 -1.299 RESID 24 (V): CA 66.911 66.911 66.847 0.064 RESID 24 (V): CB 31.503 31.503 31.446 0.057 RESID 24 (V): H 7.552 7.552 7.427 0.125 RESID 25 (E): N 118.433 118.433 118.688 -0.255 RESID 25 (E): HA 3.833 3.833 3.799 0.034 RESID 25 (E): C 178.718 178.718 178.749 -0.031 RESID 25 (E): CA 59.350 59.350 59.556 -0.206 RESID 25 (E): H 7.835 7.835 8.110 -0.275 RESID 26 (K): N 118.551 118.551 119.716 -1.165 RESID 26 (K): HA 3.927 3.927 3.937 -0.010 RESID 26 (K): C 179.198 179.198 179.389 -0.191 RESID 26 (K): CA 59.769 59.769 59.332 0.437 RESID 26 (K): H 7.738 7.738 7.456 0.282 RESID 27 (E): N 119.788 119.788 118.857 0.931 RESID 27 (E): HA 4.383 4.383 4.152 0.231 RESID 27 (E): C 179.198 179.198 178.646 0.552 RESID 27 (E): CA 58.026 58.026 58.643 -0.617 RESID 27 (E): H 7.949 7.949 7.786 0.163 RESID 28 (A): N 125.019 125.019 123.237 1.782 RESID 28 (A): HA 3.881 3.881 2.967 0.914 RESID 28 (A): C 178.490 178.490 179.035 -0.545 RESID 28 (A): CA 55.555 55.555 55.118 0.437 RESID 28 (A): CB 17.548 17.548 17.979 -0.431 RESID 28 (A): H 9.002 9.002 8.252 0.750 RESID 29 (R): N 117.640 117.640 116.582 1.058 RESID 29 (R): HA 3.831 3.831 3.945 -0.114 RESID 29 (R): C 178.170 178.170 178.301 -0.131 RESID 29 (R): CA 59.732 59.732 59.004 0.728 RESID 29 (R): H 8.058 8.058 7.733 0.325 RESID 30 (R): N 119.415 119.415 119.760 -0.345 RESID 30 (R): HA 4.037 4.037 4.183 -0.146 RESID 30 (R): C 178.512 178.512 178.698 -0.186 RESID 30 (R): CA 59.379 59.379 58.540 0.839 RESID 30 (R): H 7.754 7.754 7.745 0.009 RESID 31 (T): N 116.437 116.437 115.910 0.527 RESID 31 (T): HA 3.715 3.715 3.880 -0.165 RESID 31 (T): C 175.771 175.771 176.238 -0.467 RESID 31 (T): CA 66.911 66.911 66.659 0.252 RESID 31 (T): H 8.150 8.150 8.295 -0.145 RESID 32 (K): N 120.727 120.727 120.705 0.022 RESID 32 (K): HA 3.967 3.967 4.065 -0.098 RESID 32 (K): C 179.472 179.472 179.192 0.280 RESID 32 (K): CA 60.056 60.056 59.039 1.017 RESID 32 (K): H 8.268 8.268 7.979 0.289 RESID 33 (E): N 118.561 118.561 117.699 0.862 RESID 33 (E): HA 3.956 3.956 4.155 -0.199 RESID 33 (E): C 179.152 179.152 178.741 0.411 RESID 33 (E): CA 59.026 59.026 57.992 1.034 RESID 33 (E): H 8.035 8.035 7.850 0.185 RESID 34 (E): N 119.642 119.642 120.162 -0.520 RESID 34 (E): HA 3.981 3.981 4.059 -0.078 RESID 34 (E): C 179.472 179.472 179.328 0.144 RESID 34 (E): CA 59.085 59.085 59.133 -0.048 RESID 34 (E): H 8.138 8.138 8.049 0.089 RESID 35 (E): N 118.051 118.051 117.558 0.493 RESID 35 (E): HA 4.106 4.106 4.220 -0.114 RESID 35 (E): C 177.439 177.439 177.182 0.257 RESID 35 (E): CA 58.232 58.232 58.325 -0.093 RESID 35 (E): H 8.189 8.189 8.071 0.118 RESID 36 (C): N 113.376 113.376 115.301 -1.925 RESID 36 (C): HA 4.634 4.634 4.588 0.046 RESID 36 (C): C 174.332 174.332 174.835 -0.503 RESID 36 (C): CA 55.849 55.849 58.827 -2.978 RESID 36 (C): H 7.453 7.453 7.266 0.187 RESID 37 (R): N 121.321 121.321 121.436 -0.115 RESID 37 (R): HA 4.343 4.343 4.490 -0.147 RESID 37 (R): C 175.422 175.422 174.646 0.776 RESID 37 (R): CA 56.849 56.849 55.708 1.141 RESID 37 (R): H 7.596 7.596 7.664 -0.068 N HA C CA CB H RESID 3 (Y): -3.342 0.402 -1.082 -1.357 2.953 0.590 RESID 4 (T): -0.436 0.249 -0.881 -0.070 1.293 0.274 RESID 5 (F): 0.168 -0.132 -0.844 -0.219 0.124 0.327 RESID 6 (R): -6.331 0.199 1.333 -0.743 ----- -0.041 RESID 7 (S): -3.149 -0.047 0.970 0.324 -0.128 0.273 RESID 8 (E): 2.611 0.448 -0.282 -0.476 ----- 0.808 RESID 9 (C): -0.282 -0.125 -0.469 -0.397 ----- 0.452 RESID 10 (T): -7.641 0.034 0.468 -1.513 ----- -0.093 RESID 11 (N): -1.456 0.336 0.162 -0.803 0.311 -0.381 RESID 12 (K): 1.115 -0.261 0.302 1.815 ----- 0.185 RESID 13 (E): 2.411 0.481 -0.571 0.015 ----- 0.062 RESID 14 (F): 2.091 0.114 -1.037 0.113 0.996 0.373 RESID 15 (T): -3.933 0.124 0.607 0.381 1.589 0.141 RESID 16 (V): -0.304 0.015 0.474 0.463 0.778 0.387 RESID 17 (C): -3.287 0.995 0.073 -2.436 13.114 0.084 RESID 18 (R): -2.844 0.166 ----- -0.453 ----- 0.771 RESID 19 (P): ----- 0.069 -0.351 0.556 ----- ----- RESID 20 (N): -1.200 0.229 ----- 0.098 -0.197 -0.383 RESID 21 (P): ----- -0.089 0.310 0.248 ----- ----- RESID 22 (E): 0.296 -0.091 -0.119 -0.189 ----- -0.186 RESID 23 (E): -0.643 0.106 0.597 -0.538 ----- 0.194 RESID 24 (V): 0.139 -0.203 -1.299 0.064 0.057 0.125 RESID 25 (E): -0.255 0.034 -0.031 -0.206 ----- -0.275 RESID 26 (K): -1.165 -0.010 -0.191 0.437 ----- 0.282 RESID 27 (E): 0.931 0.231 0.552 -0.617 ----- 0.163 RESID 28 (A): 1.782 0.914 -0.545 0.437 -0.431 0.750 RESID 29 (R): 1.058 -0.114 -0.131 0.728 ----- 0.325 RESID 30 (R): -0.345 -0.146 -0.186 0.839 ----- 0.009 RESID 31 (T): 0.527 -0.165 -0.467 0.252 ----- -0.145 RESID 32 (K): 0.022 -0.098 0.280 1.017 ----- 0.289 RESID 33 (E): 0.862 -0.199 0.411 1.034 ----- 0.185 RESID 34 (E): -0.520 -0.078 0.144 -0.048 ----- 0.089 RESID 35 (E): 0.493 -0.114 0.257 -0.093 ----- 0.118 RESID 36 (C): -1.925 0.046 -0.503 -2.978 ----- 0.187 RESID 37 (R): -0.115 -0.147 0.776 1.141 ----- -0.068 DATA CS_STAT_INFO N RMS: 2.379 ppm Count: 34 Average Difference: 0.783 +/- 2.280 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 36 Average Difference: -0.119 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.670 ppm Count: 34 Average Difference: 0.087 +/- 0.674 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 36 Average Difference: 0.163 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 5.956 ppm Count: 13 Average Difference: -2.848 +/- 5.444 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 34 Average Difference: -0.173 +/- 0.293 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 121.484 -0.789 RESID 2 (C): HA 5.839 5.839 4.767 1.072 RESID 2 (C): C 173.350 173.350 175.268 -1.918 RESID 2 (C): CA 55.702 55.702 59.172 -3.470 RESID 2 (C): CB 41.876 41.876 25.425 16.451 RESID 2 (C): H 8.905 8.905 8.111 0.794 RESID 3 (Y): N 124.591 124.591 128.500 -3.909 RESID 3 (Y): HA 4.926 4.926 4.555 0.371 RESID 3 (Y): C 173.350 173.350 175.124 -1.774 RESID 3 (Y): CA 56.349 56.349 58.475 -2.126 RESID 3 (Y): CB 42.767 42.767 40.163 2.604 RESID 3 (Y): H 9.183 9.183 8.814 0.369 RESID 4 (T): N 123.822 123.822 123.420 0.402 RESID 4 (T): HA 5.373 5.373 5.290 0.083 RESID 4 (T): C 172.619 172.619 173.596 -0.977 RESID 4 (T): CA 61.350 61.350 61.651 -0.301 RESID 4 (T): CB 70.674 70.674 69.403 1.271 RESID 4 (T): H 8.394 8.394 8.004 0.390 RESID 5 (F): N 123.217 123.217 122.491 0.726 RESID 5 (F): HA 4.743 4.743 4.813 -0.070 RESID 5 (F): C 172.002 172.002 172.935 -0.933 RESID 5 (F): CA 55.525 55.525 55.684 -0.159 RESID 5 (F): CB 41.633 41.633 41.279 0.354 RESID 5 (F): H 8.702 8.702 8.023 0.679 RESID 6 (R): N 118.485 118.485 124.694 -6.209 RESID 6 (R): HA 5.057 5.057 4.720 0.337 RESID 6 (R): C 176.799 176.799 175.213 1.586 RESID 6 (R): CA 54.054 54.054 54.546 -0.492 RESID 6 (R): H 8.577 8.577 8.470 0.107 RESID 7 (S): N 117.444 117.444 120.662 -3.218 RESID 7 (S): HA 4.604 4.604 4.696 -0.092 RESID 7 (S): C 176.434 176.434 175.351 1.083 RESID 7 (S): CA 57.910 57.910 57.230 0.680 RESID 7 (S): CB 64.422 64.422 64.644 -0.222 RESID 7 (S): H 8.861 8.861 8.190 0.671 RESID 8 (E): N 129.341 129.341 127.063 2.278 RESID 8 (E): HA 4.599 4.599 4.196 0.403 RESID 8 (E): C 176.776 176.776 177.358 -0.582 RESID 8 (E): CA 58.350 58.350 58.953 -0.603 RESID 8 (E): H 9.939 9.939 8.985 0.954 RESID 9 (C): N 115.711 115.711 115.710 0.001 RESID 9 (C): HA 4.511 4.511 4.588 -0.077 RESID 9 (C): C 175.040 175.040 176.370 -1.330 RESID 9 (C): CA 58.379 58.379 59.870 -1.491 RESID 9 (C): H 8.334 8.334 8.403 -0.069 RESID 10 (T): N 106.635 106.635 115.044 -8.409 RESID 10 (T): HA 4.482 4.482 4.389 0.093 RESID 10 (T): C 175.040 175.040 175.013 0.027 RESID 10 (T): CA 61.056 61.056 62.254 -1.198 RESID 10 (T): H 7.539 7.539 7.605 -0.066 RESID 11 (N): N 117.332 117.332 120.036 -2.704 RESID 11 (N): HA 4.609 4.609 4.282 0.327 RESID 11 (N): C 173.669 173.669 173.254 0.415 RESID 11 (N): CA 54.525 54.525 54.416 0.109 RESID 11 (N): CB 38.237 38.237 37.269 0.968 RESID 11 (N): H 8.049 8.049 8.088 -0.039 RESID 12 (K): N 119.374 119.374 118.226 1.148 RESID 12 (K): HA 4.205 4.205 4.483 -0.278 RESID 12 (K): C 174.697 174.697 173.730 0.967 RESID 12 (K): CA 56.348 56.348 54.197 2.151 RESID 12 (K): H 7.450 7.450 7.331 0.119 RESID 13 (E): N 123.344 123.344 122.784 0.560 RESID 13 (E): HA 4.852 4.852 4.387 0.465 RESID 13 (E): C 174.743 174.743 175.302 -0.559 RESID 13 (E): CA 55.113 55.113 55.409 -0.296 RESID 13 (E): H 8.289 8.289 8.200 0.089 RESID 14 (F): N 122.157 122.157 119.994 2.163 RESID 14 (F): HA 4.626 4.626 4.608 0.018 RESID 14 (F): C 173.418 173.418 174.301 -0.883 RESID 14 (F): CA 56.673 56.673 55.841 0.832 RESID 14 (F): CB 42.920 42.920 42.671 0.249 RESID 14 (F): H 8.688 8.688 8.167 0.521 RESID 15 (T): N 116.232 116.232 117.434 -1.202 RESID 15 (T): HA 5.189 5.189 5.643 -0.454 RESID 15 (T): C 174.058 174.058 173.655 0.403 RESID 15 (T): CA 62.145 62.145 61.686 0.459 RESID 15 (T): CB 71.370 71.370 71.221 0.149 RESID 15 (T): H 8.575 8.575 8.263 0.312 RESID 16 (V): N 126.975 126.975 126.660 0.315 RESID 16 (V): HA 4.515 4.515 4.524 -0.009 RESID 16 (V): C 174.697 174.697 173.714 0.983 RESID 16 (V): CA 60.839 60.839 60.356 0.483 RESID 16 (V): CB 35.133 35.133 35.308 -0.175 RESID 16 (V): H 9.277 9.277 8.594 0.683 RESID 17 (C): N 125.613 125.613 129.057 -3.444 RESID 17 (C): HA 5.925 5.925 4.842 1.083 RESID 17 (C): C 174.697 174.697 174.129 0.568 RESID 17 (C): CA 54.966 54.966 58.322 -3.357 RESID 17 (C): CB 38.222 38.222 26.972 11.250 RESID 17 (C): H 8.987 8.987 8.730 0.257 RESID 18 (R): N 122.294 122.294 128.393 -6.099 RESID 18 (R): HA 4.855 4.855 4.727 0.128 RESID 18 (R): CA 52.465 52.465 52.797 -0.332 RESID 18 (R): H 8.491 8.491 8.368 0.123 RESID 19 (P): HA 4.380 4.380 4.298 0.082 RESID 19 (P): C 175.771 175.771 175.828 -0.057 RESID 19 (P): CA 64.994 64.994 64.422 0.572 RESID 20 (N): N 112.393 112.393 114.031 -1.638 RESID 20 (N): HA 5.249 5.249 4.916 0.333 RESID 20 (N): CA 50.377 50.377 49.441 0.936 RESID 20 (N): CB 39.516 39.516 38.304 1.212 RESID 20 (N): H 7.214 7.214 7.452 -0.238 RESID 21 (P): HA 4.146 4.146 4.168 -0.022 RESID 21 (P): C 178.467 178.467 178.063 0.404 RESID 21 (P): CA 65.270 65.270 64.756 0.514 RESID 22 (E): N 119.049 119.049 118.967 0.082 RESID 22 (E): HA 4.109 4.109 3.962 0.147 RESID 22 (E): C 179.152 179.152 178.615 0.537 RESID 22 (E): CA 59.732 59.732 59.915 -0.183 RESID 22 (E): H 8.756 8.756 8.702 0.054 RESID 23 (E): N 118.774 118.774 118.999 -0.225 RESID 23 (E): HA 4.107 4.107 3.991 0.116 RESID 23 (E): C 179.403 179.403 179.159 0.244 RESID 23 (E): CA 58.614 58.614 59.114 -0.500 RESID 23 (E): H 7.863 7.863 8.274 -0.411 RESID 24 (V): N 119.889 119.889 120.185 -0.296 RESID 24 (V): HA 3.397 3.397 3.480 -0.083 RESID 24 (V): C 176.753 176.753 177.987 -1.234 RESID 24 (V): CA 66.911 66.911 66.722 0.189 RESID 24 (V): CB 31.503 31.503 31.368 0.135 RESID 24 (V): H 7.552 7.552 7.285 0.267 RESID 25 (E): N 118.433 118.433 118.906 -0.473 RESID 25 (E): HA 3.833 3.833 3.813 0.020 RESID 25 (E): C 178.718 178.718 179.181 -0.463 RESID 25 (E): CA 59.350 59.350 59.423 -0.073 RESID 25 (E): H 7.835 7.835 7.942 -0.107 RESID 26 (K): N 118.551 118.551 119.178 -0.627 RESID 26 (K): HA 3.927 3.927 4.008 -0.081 RESID 26 (K): C 179.198 179.198 179.471 -0.273 RESID 26 (K): CA 59.769 59.769 59.427 0.342 RESID 26 (K): H 7.738 7.738 7.604 0.134 RESID 27 (E): N 119.788 119.788 118.891 0.897 RESID 27 (E): HA 4.383 4.383 4.160 0.223 RESID 27 (E): C 179.198 179.198 178.720 0.478 RESID 27 (E): CA 58.026 58.026 58.566 -0.540 RESID 27 (E): H 7.949 7.949 8.047 -0.098 RESID 28 (A): N 125.019 125.019 122.468 2.551 RESID 28 (A): HA 3.881 3.881 3.449 0.432 RESID 28 (A): C 178.490 178.490 179.284 -0.794 RESID 28 (A): CA 55.555 55.555 54.934 0.620 RESID 28 (A): CB 17.548 17.548 17.945 -0.397 RESID 28 (A): H 9.002 9.002 8.347 0.655 RESID 29 (R): N 117.640 117.640 117.427 0.213 RESID 29 (R): HA 3.831 3.831 4.031 -0.200 RESID 29 (R): C 178.170 178.170 178.458 -0.288 RESID 29 (R): CA 59.732 59.732 59.220 0.512 RESID 29 (R): H 8.058 8.058 7.821 0.237 RESID 30 (R): N 119.415 119.415 119.069 0.346 RESID 30 (R): HA 4.037 4.037 4.239 -0.202 RESID 30 (R): C 178.512 178.512 178.830 -0.318 RESID 30 (R): CA 59.379 59.379 57.843 1.536 RESID 30 (R): H 7.754 7.754 7.588 0.166 RESID 31 (T): N 116.437 116.437 116.300 0.137 RESID 31 (T): HA 3.715 3.715 3.880 -0.165 RESID 31 (T): C 175.771 175.771 176.185 -0.414 RESID 31 (T): CA 66.911 66.911 67.025 -0.114 RESID 31 (T): H 8.150 8.150 8.383 -0.234 RESID 32 (K): N 120.727 120.727 120.346 0.381 RESID 32 (K): HA 3.967 3.967 4.129 -0.162 RESID 32 (K): C 179.472 179.472 179.149 0.323 RESID 32 (K): CA 60.056 60.056 59.735 0.321 RESID 32 (K): H 8.268 8.268 7.605 0.663 RESID 33 (E): N 118.561 118.561 119.419 -0.858 RESID 33 (E): HA 3.956 3.956 4.155 -0.199 RESID 33 (E): C 179.152 179.152 178.239 0.913 RESID 33 (E): CA 59.026 59.026 58.830 0.196 RESID 33 (E): H 8.035 8.035 8.087 -0.052 RESID 34 (E): N 119.642 119.642 119.547 0.095 RESID 34 (E): HA 3.981 3.981 4.140 -0.159 RESID 34 (E): C 179.472 179.472 178.846 0.626 RESID 34 (E): CA 59.085 59.085 58.911 0.174 RESID 34 (E): H 8.138 8.138 7.903 0.235 RESID 35 (E): N 118.051 118.051 119.703 -1.652 RESID 35 (E): HA 4.106 4.106 4.202 -0.096 RESID 35 (E): C 177.439 177.439 178.885 -1.446 RESID 35 (E): CA 58.232 58.232 59.034 -0.802 RESID 35 (E): H 8.189 8.189 7.985 0.204 RESID 36 (C): N 113.376 113.376 116.509 -3.133 RESID 36 (C): HA 4.634 4.634 4.512 0.122 RESID 36 (C): C 174.332 174.332 175.029 -0.697 RESID 36 (C): CA 55.849 55.849 59.427 -3.578 RESID 36 (C): H 7.453 7.453 7.726 -0.273 RESID 37 (R): N 121.321 121.321 118.349 2.972 RESID 37 (R): HA 4.343 4.343 4.465 -0.122 RESID 37 (R): C 175.422 175.422 175.456 -0.034 RESID 37 (R): CA 56.849 56.849 55.453 1.396 RESID 37 (R): H 7.596 7.596 7.887 -0.291 N HA C CA CB H RESID 3 (Y): -3.909 0.371 -1.774 -2.126 2.604 0.369 RESID 4 (T): 0.402 0.083 -0.977 -0.301 1.271 0.390 RESID 5 (F): 0.726 -0.070 -0.933 -0.159 0.354 0.679 RESID 6 (R): -6.209 0.337 1.586 -0.492 ----- 0.107 RESID 7 (S): -3.218 -0.092 1.083 0.680 -0.222 0.671 RESID 8 (E): 2.278 0.403 -0.582 -0.603 ----- 0.954 RESID 9 (C): 0.001 -0.077 -1.330 -1.491 ----- -0.069 RESID 10 (T): -8.409 0.093 0.027 -1.198 ----- -0.066 RESID 11 (N): -2.704 0.327 0.415 0.109 0.968 -0.039 RESID 12 (K): 1.148 -0.278 0.967 2.151 ----- 0.119 RESID 13 (E): 0.560 0.465 -0.559 -0.296 ----- 0.089 RESID 14 (F): 2.163 0.018 -0.883 0.832 0.249 0.521 RESID 15 (T): -1.202 -0.454 0.403 0.459 0.149 0.312 RESID 16 (V): 0.315 -0.009 0.983 0.483 -0.175 0.683 RESID 17 (C): -3.444 1.083 0.568 -3.357 11.250 0.257 RESID 18 (R): -6.099 0.128 ----- -0.332 ----- 0.123 RESID 19 (P): ----- 0.082 -0.057 0.572 ----- ----- RESID 20 (N): -1.638 0.333 ----- 0.936 1.212 -0.238 RESID 21 (P): ----- -0.022 0.404 0.514 ----- ----- RESID 22 (E): 0.082 0.147 0.537 -0.183 ----- 0.054 RESID 23 (E): -0.225 0.116 0.244 -0.500 ----- -0.411 RESID 24 (V): -0.296 -0.083 -1.234 0.189 0.135 0.267 RESID 25 (E): -0.473 0.020 -0.463 -0.073 ----- -0.107 RESID 26 (K): -0.627 -0.081 -0.273 0.342 ----- 0.134 RESID 27 (E): 0.897 0.223 0.478 -0.540 ----- -0.098 RESID 28 (A): 2.551 0.432 -0.794 0.620 -0.397 0.655 RESID 29 (R): 0.213 -0.200 -0.288 0.512 ----- 0.237 RESID 30 (R): 0.346 -0.202 -0.318 1.536 ----- 0.166 RESID 31 (T): 0.137 -0.165 -0.414 -0.114 ----- -0.234 RESID 32 (K): 0.381 -0.162 0.323 0.321 ----- 0.663 RESID 33 (E): -0.858 -0.199 0.913 0.196 ----- -0.052 RESID 34 (E): 0.095 -0.159 0.626 0.174 ----- 0.235 RESID 35 (E): -1.652 -0.096 -1.446 -0.802 ----- 0.204 RESID 36 (C): -3.133 0.122 -0.697 -3.578 ----- -0.273 RESID 37 (R): 2.972 -0.122 -0.034 1.396 ----- -0.291 DATA CS_STAT_INFO N RMS: 2.650 ppm Count: 34 Average Difference: 0.871 +/- 2.541 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 36 Average Difference: -0.094 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 34 Average Difference: 0.159 +/- 0.865 ppm DATA CS_STAT_INFO CA RMS: 1.285 ppm Count: 36 Average Difference: 0.211 +/- 1.285 ppm DATA CS_STAT_INFO CB RMS: 5.605 ppm Count: 13 Average Difference: -2.604 +/- 5.167 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 34 Average Difference: -0.200 +/- 0.346 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 122.764 -2.069 RESID 2 (C): HA 5.839 5.839 4.838 1.001 RESID 2 (C): C 173.350 173.350 175.297 -1.947 RESID 2 (C): CA 55.702 55.702 58.527 -2.825 RESID 2 (C): CB 41.876 41.876 25.201 16.675 RESID 2 (C): H 8.905 8.905 8.803 0.102 RESID 3 (Y): N 124.591 124.591 128.227 -3.636 RESID 3 (Y): HA 4.926 4.926 4.559 0.367 RESID 3 (Y): C 173.350 173.350 174.775 -1.425 RESID 3 (Y): CA 56.349 56.349 58.325 -1.976 RESID 3 (Y): CB 42.767 42.767 39.930 2.837 RESID 3 (Y): H 9.183 9.183 8.562 0.621 RESID 4 (T): N 123.822 123.822 123.967 -0.145 RESID 4 (T): HA 5.373 5.373 5.317 0.056 RESID 4 (T): C 172.619 172.619 173.532 -0.913 RESID 4 (T): CA 61.350 61.350 61.170 0.180 RESID 4 (T): CB 70.674 70.674 69.758 0.916 RESID 4 (T): H 8.394 8.394 8.125 0.269 RESID 5 (F): N 123.217 123.217 122.267 0.950 RESID 5 (F): HA 4.743 4.743 4.904 -0.161 RESID 5 (F): C 172.002 172.002 172.807 -0.805 RESID 5 (F): CA 55.525 55.525 56.134 -0.609 RESID 5 (F): CB 41.633 41.633 41.613 0.020 RESID 5 (F): H 8.702 8.702 8.401 0.301 RESID 6 (R): N 118.485 118.485 124.927 -6.442 RESID 6 (R): HA 5.057 5.057 4.668 0.389 RESID 6 (R): C 176.799 176.799 175.519 1.280 RESID 6 (R): CA 54.054 54.054 55.124 -1.070 RESID 6 (R): H 8.577 8.577 8.661 -0.084 RESID 7 (S): N 117.444 117.444 121.826 -4.382 RESID 7 (S): HA 4.604 4.604 4.729 -0.125 RESID 7 (S): C 176.434 176.434 175.171 1.263 RESID 7 (S): CA 57.910 57.910 56.939 0.971 RESID 7 (S): CB 64.422 64.422 64.281 0.141 RESID 7 (S): H 8.861 8.861 8.653 0.208 RESID 8 (E): N 129.341 129.341 126.525 2.816 RESID 8 (E): HA 4.599 4.599 4.112 0.487 RESID 8 (E): C 176.776 176.776 176.556 0.220 RESID 8 (E): CA 58.350 58.350 58.645 -0.295 RESID 8 (E): H 9.939 9.939 8.875 1.064 RESID 9 (C): N 115.711 115.711 119.168 -3.457 RESID 9 (C): HA 4.511 4.511 4.431 0.080 RESID 9 (C): C 175.040 175.040 174.747 0.293 RESID 9 (C): CA 58.379 58.379 60.127 -1.748 RESID 9 (C): H 8.334 8.334 8.282 0.052 RESID 10 (T): N 106.635 106.635 120.170 -13.535 RESID 10 (T): HA 4.482 4.482 3.983 0.499 RESID 10 (T): C 175.040 175.040 173.970 1.070 RESID 10 (T): CA 61.056 61.056 64.282 -3.226 RESID 10 (T): H 7.539 7.539 8.664 -1.125 RESID 11 (N): N 117.332 117.332 118.400 -1.068 RESID 11 (N): HA 4.609 4.609 4.327 0.282 RESID 11 (N): C 173.669 173.669 173.100 0.569 RESID 11 (N): CA 54.525 54.525 54.418 0.107 RESID 11 (N): CB 38.237 38.237 37.955 0.282 RESID 11 (N): H 8.049 8.049 8.071 -0.022 RESID 12 (K): N 119.374 119.374 116.427 2.947 RESID 12 (K): HA 4.205 4.205 4.506 -0.301 RESID 12 (K): C 174.697 174.697 174.015 0.682 RESID 12 (K): CA 56.348 56.348 54.271 2.077 RESID 12 (K): H 7.450 7.450 7.411 0.039 RESID 13 (E): N 123.344 123.344 119.801 3.543 RESID 13 (E): HA 4.852 4.852 4.684 0.168 RESID 13 (E): C 174.743 174.743 175.035 -0.292 RESID 13 (E): CA 55.113 55.113 54.303 0.810 RESID 13 (E): H 8.289 8.289 8.035 0.254 RESID 14 (F): N 122.157 122.157 119.999 2.158 RESID 14 (F): HA 4.626 4.626 4.660 -0.034 RESID 14 (F): C 173.418 173.418 174.321 -0.903 RESID 14 (F): CA 56.673 56.673 56.489 0.184 RESID 14 (F): CB 42.920 42.920 42.907 0.013 RESID 14 (F): H 8.688 8.688 8.321 0.367 RESID 15 (T): N 116.232 116.232 118.191 -1.959 RESID 15 (T): HA 5.189 5.189 5.183 0.006 RESID 15 (T): C 174.058 174.058 173.418 0.640 RESID 15 (T): CA 62.145 62.145 61.324 0.821 RESID 15 (T): CB 71.370 71.370 70.539 0.831 RESID 15 (T): H 8.575 8.575 8.279 0.296 RESID 16 (V): N 126.975 126.975 126.848 0.127 RESID 16 (V): HA 4.515 4.515 4.590 -0.075 RESID 16 (V): C 174.697 174.697 173.595 1.102 RESID 16 (V): CA 60.839 60.839 60.458 0.381 RESID 16 (V): CB 35.133 35.133 35.138 -0.005 RESID 16 (V): H 9.277 9.277 8.962 0.315 RESID 17 (C): N 125.613 125.613 128.796 -3.183 RESID 17 (C): HA 5.925 5.925 4.712 1.214 RESID 17 (C): C 174.697 174.697 174.388 0.309 RESID 17 (C): CA 54.966 54.966 58.103 -3.137 RESID 17 (C): CB 38.222 38.222 25.249 12.973 RESID 17 (C): H 8.987 8.987 8.875 0.112 RESID 18 (R): N 122.294 122.294 126.961 -4.667 RESID 18 (R): HA 4.855 4.855 4.815 0.040 RESID 18 (R): CA 52.465 52.465 52.525 -0.060 RESID 18 (R): H 8.491 8.491 8.207 0.284 RESID 19 (P): HA 4.380 4.380 4.437 -0.057 RESID 19 (P): C 175.771 175.771 175.753 0.018 RESID 19 (P): CA 64.994 64.994 63.768 1.226 RESID 20 (N): N 112.393 112.393 116.753 -4.360 RESID 20 (N): HA 5.249 5.249 4.995 0.254 RESID 20 (N): CA 50.377 50.377 50.191 0.187 RESID 20 (N): CB 39.516 39.516 38.105 1.411 RESID 20 (N): H 7.214 7.214 7.867 -0.653 RESID 21 (P): HA 4.146 4.146 4.165 -0.019 RESID 21 (P): C 178.467 178.467 178.138 0.329 RESID 21 (P): CA 65.270 65.270 65.016 0.254 RESID 22 (E): N 119.049 119.049 117.812 1.237 RESID 22 (E): HA 4.109 4.109 4.032 0.077 RESID 22 (E): C 179.152 179.152 179.573 -0.421 RESID 22 (E): CA 59.732 59.732 59.613 0.119 RESID 22 (E): H 8.756 8.756 8.724 0.032 RESID 23 (E): N 118.774 118.774 118.774 0.000 RESID 23 (E): HA 4.107 4.107 4.120 -0.013 RESID 23 (E): C 179.403 179.403 178.777 0.626 RESID 23 (E): CA 58.614 58.614 58.900 -0.286 RESID 23 (E): H 7.863 7.863 8.131 -0.268 RESID 24 (V): N 119.889 119.889 120.073 -0.184 RESID 24 (V): HA 3.397 3.397 3.652 -0.255 RESID 24 (V): C 176.753 176.753 178.090 -1.337 RESID 24 (V): CA 66.911 66.911 66.907 0.004 RESID 24 (V): CB 31.503 31.503 31.290 0.213 RESID 24 (V): H 7.552 7.552 7.321 0.231 RESID 25 (E): N 118.433 118.433 119.677 -1.244 RESID 25 (E): HA 3.833 3.833 3.878 -0.045 RESID 25 (E): C 178.718 178.718 179.216 -0.498 RESID 25 (E): CA 59.350 59.350 59.357 -0.007 RESID 25 (E): H 7.835 7.835 8.298 -0.463 RESID 26 (K): N 118.551 118.551 119.673 -1.122 RESID 26 (K): HA 3.927 3.927 3.902 0.025 RESID 26 (K): C 179.198 179.198 178.920 0.278 RESID 26 (K): CA 59.769 59.769 59.970 -0.201 RESID 26 (K): H 7.738 7.738 7.350 0.388 RESID 27 (E): N 119.788 119.788 118.680 1.108 RESID 27 (E): HA 4.383 4.383 4.023 0.360 RESID 27 (E): C 179.198 179.198 179.060 0.138 RESID 27 (E): CA 58.026 58.026 59.261 -1.235 RESID 27 (E): H 7.949 7.949 8.195 -0.246 RESID 28 (A): N 125.019 125.019 122.184 2.835 RESID 28 (A): HA 3.881 3.881 3.038 0.843 RESID 28 (A): C 178.490 178.490 178.986 -0.496 RESID 28 (A): CA 55.555 55.555 55.131 0.424 RESID 28 (A): CB 17.548 17.548 18.100 -0.552 RESID 28 (A): H 9.002 9.002 8.324 0.678 RESID 29 (R): N 117.640 117.640 117.537 0.103 RESID 29 (R): HA 3.831 3.831 4.005 -0.174 RESID 29 (R): C 178.170 178.170 178.556 -0.386 RESID 29 (R): CA 59.732 59.732 59.049 0.683 RESID 29 (R): H 8.058 8.058 7.400 0.658 RESID 30 (R): N 119.415 119.415 119.852 -0.437 RESID 30 (R): HA 4.037 4.037 4.308 -0.271 RESID 30 (R): C 178.512 178.512 178.948 -0.436 RESID 30 (R): CA 59.379 59.379 58.709 0.670 RESID 30 (R): H 7.754 7.754 8.483 -0.729 RESID 31 (T): N 116.437 116.437 116.054 0.383 RESID 31 (T): HA 3.715 3.715 3.890 -0.175 RESID 31 (T): C 175.771 175.771 176.207 -0.436 RESID 31 (T): CA 66.911 66.911 66.980 -0.069 RESID 31 (T): H 8.150 8.150 8.142 0.008 RESID 32 (K): N 120.727 120.727 120.873 -0.146 RESID 32 (K): HA 3.967 3.967 4.112 -0.145 RESID 32 (K): C 179.472 179.472 179.125 0.347 RESID 32 (K): CA 60.056 60.056 58.950 1.106 RESID 32 (K): H 8.268 8.268 7.730 0.538 RESID 33 (E): N 118.561 118.561 117.901 0.660 RESID 33 (E): HA 3.956 3.956 4.109 -0.153 RESID 33 (E): C 179.152 179.152 179.085 0.067 RESID 33 (E): CA 59.026 59.026 59.060 -0.034 RESID 33 (E): H 8.035 8.035 8.176 -0.141 RESID 34 (E): N 119.642 119.642 120.547 -0.905 RESID 34 (E): HA 3.981 3.981 4.076 -0.095 RESID 34 (E): C 179.472 179.472 179.209 0.263 RESID 34 (E): CA 59.085 59.085 59.234 -0.149 RESID 34 (E): H 8.138 8.138 7.938 0.200 RESID 35 (E): N 118.051 118.051 117.350 0.701 RESID 35 (E): HA 4.106 4.106 4.241 -0.135 RESID 35 (E): C 177.439 177.439 176.424 1.015 RESID 35 (E): CA 58.232 58.232 58.061 0.171 RESID 35 (E): H 8.189 8.189 8.079 0.110 RESID 36 (C): N 113.376 113.376 118.675 -5.299 RESID 36 (C): HA 4.634 4.634 4.683 -0.049 RESID 36 (C): C 174.332 174.332 174.243 0.089 RESID 36 (C): CA 55.849 55.849 57.933 -2.084 RESID 36 (C): H 7.453 7.453 7.516 -0.063 RESID 37 (R): N 121.321 121.321 119.311 2.010 RESID 37 (R): HA 4.343 4.343 4.753 -0.410 RESID 37 (R): C 175.422 175.422 174.229 1.193 RESID 37 (R): CA 56.849 56.849 54.976 1.873 RESID 37 (R): H 7.596 7.596 7.462 0.134 N HA C CA CB H RESID 3 (Y): -3.636 0.367 -1.425 -1.976 2.837 0.621 RESID 4 (T): -0.145 0.056 -0.913 0.180 0.916 0.269 RESID 5 (F): 0.950 -0.161 -0.805 -0.609 0.020 0.301 RESID 6 (R): -6.442 0.389 1.280 -1.070 ----- -0.084 RESID 7 (S): -4.382 -0.125 1.263 0.971 0.141 0.208 RESID 8 (E): 2.816 0.487 0.220 -0.295 ----- 1.064 RESID 9 (C): -3.457 0.080 0.293 -1.748 ----- 0.052 RESID 10 (T): -13.535 0.499 1.070 -3.226 ----- -1.125 RESID 11 (N): -1.068 0.282 0.569 0.107 0.282 -0.022 RESID 12 (K): 2.947 -0.301 0.682 2.077 ----- 0.039 RESID 13 (E): 3.543 0.168 -0.292 0.810 ----- 0.254 RESID 14 (F): 2.158 -0.034 -0.903 0.184 0.013 0.367 RESID 15 (T): -1.959 0.006 0.640 0.821 0.831 0.296 RESID 16 (V): 0.127 -0.075 1.102 0.381 -0.005 0.315 RESID 17 (C): -3.183 1.214 0.309 -3.137 12.973 0.112 RESID 18 (R): -4.667 0.040 ----- -0.060 ----- 0.284 RESID 19 (P): ----- -0.057 0.018 1.226 ----- ----- RESID 20 (N): -4.360 0.254 ----- 0.187 1.411 -0.653 RESID 21 (P): ----- -0.019 0.329 0.254 ----- ----- RESID 22 (E): 1.237 0.077 -0.421 0.119 ----- 0.032 RESID 23 (E): 0.000 -0.013 0.626 -0.286 ----- -0.268 RESID 24 (V): -0.184 -0.255 -1.337 0.004 0.213 0.231 RESID 25 (E): -1.244 -0.045 -0.498 -0.007 ----- -0.463 RESID 26 (K): -1.122 0.025 0.278 -0.201 ----- 0.388 RESID 27 (E): 1.108 0.360 0.138 -1.235 ----- -0.246 RESID 28 (A): 2.835 0.843 -0.496 0.424 -0.552 0.678 RESID 29 (R): 0.103 -0.174 -0.386 0.683 ----- 0.658 RESID 30 (R): -0.437 -0.271 -0.436 0.670 ----- -0.729 RESID 31 (T): 0.383 -0.175 -0.436 -0.069 ----- 0.008 RESID 32 (K): -0.146 -0.145 0.347 1.106 ----- 0.538 RESID 33 (E): 0.660 -0.153 0.067 -0.034 ----- -0.141 RESID 34 (E): -0.905 -0.095 0.263 -0.149 ----- 0.200 RESID 35 (E): 0.701 -0.135 1.015 0.171 ----- 0.110 RESID 36 (C): -5.299 -0.049 0.089 -2.084 ----- -0.063 RESID 37 (R): 2.010 -0.410 1.193 1.873 ----- 0.134 DATA CS_STAT_INFO N RMS: 3.481 ppm Count: 34 Average Difference: 1.078 +/- 3.359 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 36 Average Difference: -0.096 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.795 ppm Count: 34 Average Difference: -0.044 +/- 0.805 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 36 Average Difference: 0.188 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 5.938 ppm Count: 13 Average Difference: -2.750 +/- 5.478 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 34 Average Difference: -0.102 +/- 0.424 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 120.830 -0.135 RESID 2 (C): HA 5.839 5.839 4.638 1.201 RESID 2 (C): C 173.350 173.350 175.378 -2.028 RESID 2 (C): CA 55.702 55.702 58.649 -2.947 RESID 2 (C): CB 41.876 41.876 26.392 15.484 RESID 2 (C): H 8.905 8.905 8.309 0.596 RESID 3 (Y): N 124.591 124.591 126.941 -2.350 RESID 3 (Y): HA 4.926 4.926 4.514 0.412 RESID 3 (Y): C 173.350 173.350 174.815 -1.465 RESID 3 (Y): CA 56.349 56.349 57.795 -1.446 RESID 3 (Y): CB 42.767 42.767 39.537 3.230 RESID 3 (Y): H 9.183 9.183 8.875 0.308 RESID 4 (T): N 123.822 123.822 124.154 -0.332 RESID 4 (T): HA 5.373 5.373 5.335 0.038 RESID 4 (T): C 172.619 172.619 173.364 -0.745 RESID 4 (T): CA 61.350 61.350 60.744 0.606 RESID 4 (T): CB 70.674 70.674 69.600 1.074 RESID 4 (T): H 8.394 8.394 8.104 0.290 RESID 5 (F): N 123.217 123.217 124.254 -1.037 RESID 5 (F): HA 4.743 4.743 4.820 -0.077 RESID 5 (F): C 172.002 172.002 173.114 -1.112 RESID 5 (F): CA 55.525 55.525 55.754 -0.229 RESID 5 (F): CB 41.633 41.633 41.369 0.264 RESID 5 (F): H 8.702 8.702 8.460 0.242 RESID 6 (R): N 118.485 118.485 124.458 -5.973 RESID 6 (R): HA 5.057 5.057 4.609 0.448 RESID 6 (R): C 176.799 176.799 175.111 1.688 RESID 6 (R): CA 54.054 54.054 54.482 -0.428 RESID 6 (R): H 8.577 8.577 8.634 -0.057 RESID 7 (S): N 117.444 117.444 118.261 -0.817 RESID 7 (S): HA 4.604 4.604 4.618 -0.014 RESID 7 (S): C 176.434 176.434 174.143 2.291 RESID 7 (S): CA 57.910 57.910 58.810 -0.901 RESID 7 (S): CB 64.422 64.422 64.542 -0.120 RESID 7 (S): H 8.861 8.861 8.774 0.087 RESID 8 (E): N 129.341 129.341 124.326 5.015 RESID 8 (E): HA 4.599 4.599 4.564 0.035 RESID 8 (E): C 176.776 176.776 177.549 -0.773 RESID 8 (E): CA 58.350 58.350 57.797 0.553 RESID 8 (E): H 9.939 9.939 8.972 0.967 RESID 9 (C): N 115.711 115.711 119.765 -4.054 RESID 9 (C): HA 4.511 4.511 4.435 0.076 RESID 9 (C): C 175.040 175.040 176.895 -1.855 RESID 9 (C): CA 58.379 58.379 60.712 -2.333 RESID 9 (C): H 8.334 8.334 8.811 -0.477 RESID 10 (T): N 106.635 106.635 111.275 -4.640 RESID 10 (T): HA 4.482 4.482 4.391 0.091 RESID 10 (T): C 175.040 175.040 174.954 0.086 RESID 10 (T): CA 61.056 61.056 62.592 -1.536 RESID 10 (T): H 7.539 7.539 7.984 -0.445 RESID 11 (N): N 117.332 117.332 118.130 -0.798 RESID 11 (N): HA 4.609 4.609 4.466 0.143 RESID 11 (N): C 173.669 173.669 173.880 -0.211 RESID 11 (N): CA 54.525 54.525 54.770 -0.245 RESID 11 (N): CB 38.237 38.237 37.392 0.845 RESID 11 (N): H 8.049 8.049 8.037 0.012 RESID 12 (K): N 119.374 119.374 120.330 -0.956 RESID 12 (K): HA 4.205 4.205 4.072 0.133 RESID 12 (K): C 174.697 174.697 175.287 -0.590 RESID 12 (K): CA 56.348 56.348 55.487 0.861 RESID 12 (K): H 7.450 7.450 7.314 0.136 RESID 13 (E): N 123.344 123.344 121.007 2.337 RESID 13 (E): HA 4.852 4.852 4.065 0.787 RESID 13 (E): C 174.743 174.743 175.125 -0.382 RESID 13 (E): CA 55.113 55.113 55.307 -0.194 RESID 13 (E): H 8.289 8.289 8.138 0.151 RESID 14 (F): N 122.157 122.157 120.411 1.746 RESID 14 (F): HA 4.626 4.626 4.682 -0.056 RESID 14 (F): C 173.418 173.418 174.649 -1.231 RESID 14 (F): CA 56.673 56.673 56.379 0.294 RESID 14 (F): CB 42.920 42.920 42.213 0.707 RESID 14 (F): H 8.688 8.688 8.481 0.207 RESID 15 (T): N 116.232 116.232 118.176 -1.944 RESID 15 (T): HA 5.189 5.189 5.298 -0.109 RESID 15 (T): C 174.058 174.058 173.210 0.848 RESID 15 (T): CA 62.145 62.145 61.559 0.586 RESID 15 (T): CB 71.370 71.370 71.046 0.324 RESID 15 (T): H 8.575 8.575 8.362 0.213 RESID 16 (V): N 126.975 126.975 127.394 -0.419 RESID 16 (V): HA 4.515 4.515 4.519 -0.004 RESID 16 (V): C 174.697 174.697 173.627 1.070 RESID 16 (V): CA 60.839 60.839 60.816 0.023 RESID 16 (V): CB 35.133 35.133 35.892 -0.759 RESID 16 (V): H 9.277 9.277 8.512 0.765 RESID 17 (C): N 125.613 125.613 128.792 -3.179 RESID 17 (C): HA 5.925 5.925 4.808 1.117 RESID 17 (C): C 174.697 174.697 174.042 0.655 RESID 17 (C): CA 54.966 54.966 58.927 -3.961 RESID 17 (C): CB 38.222 38.222 28.060 10.162 RESID 17 (C): H 8.987 8.987 8.700 0.287 RESID 18 (R): N 122.294 122.294 125.647 -3.353 RESID 18 (R): HA 4.855 4.855 4.770 0.085 RESID 18 (R): CA 52.465 52.465 53.085 -0.620 RESID 18 (R): H 8.491 8.491 8.512 -0.021 RESID 19 (P): HA 4.380 4.380 4.414 -0.034 RESID 19 (P): C 175.771 175.771 175.728 0.043 RESID 19 (P): CA 64.994 64.994 63.437 1.557 RESID 20 (N): N 112.393 112.393 115.107 -2.714 RESID 20 (N): HA 5.249 5.249 4.918 0.331 RESID 20 (N): CA 50.377 50.377 50.736 -0.359 RESID 20 (N): CB 39.516 39.516 39.103 0.413 RESID 20 (N): H 7.214 7.214 7.386 -0.172 RESID 21 (P): HA 4.146 4.146 4.093 0.053 RESID 21 (P): C 178.467 178.467 177.729 0.738 RESID 21 (P): CA 65.270 65.270 64.959 0.311 RESID 22 (E): N 119.049 119.049 117.668 1.381 RESID 22 (E): HA 4.109 4.109 3.987 0.122 RESID 22 (E): C 179.152 179.152 178.794 0.358 RESID 22 (E): CA 59.732 59.732 59.745 -0.013 RESID 22 (E): H 8.756 8.756 8.888 -0.132 RESID 23 (E): N 118.774 118.774 118.762 0.012 RESID 23 (E): HA 4.107 4.107 4.061 0.046 RESID 23 (E): C 179.403 179.403 178.954 0.449 RESID 23 (E): CA 58.614 58.614 58.985 -0.371 RESID 23 (E): H 7.863 7.863 7.629 0.234 RESID 24 (V): N 119.889 119.889 119.740 0.149 RESID 24 (V): HA 3.397 3.397 3.659 -0.262 RESID 24 (V): C 176.753 176.753 178.164 -1.411 RESID 24 (V): CA 66.911 66.911 66.187 0.724 RESID 24 (V): CB 31.503 31.503 30.662 0.841 RESID 24 (V): H 7.552 7.552 7.247 0.305 RESID 25 (E): N 118.433 118.433 119.713 -1.280 RESID 25 (E): HA 3.833 3.833 3.826 0.007 RESID 25 (E): C 178.718 178.718 179.178 -0.460 RESID 25 (E): CA 59.350 59.350 59.621 -0.271 RESID 25 (E): H 7.835 7.835 8.176 -0.341 RESID 26 (K): N 118.551 118.551 119.610 -1.059 RESID 26 (K): HA 3.927 3.927 4.032 -0.105 RESID 26 (K): C 179.198 179.198 179.258 -0.060 RESID 26 (K): CA 59.769 59.769 59.478 0.291 RESID 26 (K): H 7.738 7.738 7.365 0.373 RESID 27 (E): N 119.788 119.788 119.101 0.687 RESID 27 (E): HA 4.383 4.383 4.005 0.378 RESID 27 (E): C 179.198 179.198 179.025 0.173 RESID 27 (E): CA 58.026 58.026 59.230 -1.204 RESID 27 (E): H 7.949 7.949 8.010 -0.061 RESID 28 (A): N 125.019 125.019 122.366 2.653 RESID 28 (A): HA 3.881 3.881 3.543 0.338 RESID 28 (A): C 178.490 178.490 179.047 -0.557 RESID 28 (A): CA 55.555 55.555 55.305 0.250 RESID 28 (A): CB 17.548 17.548 18.109 -0.561 RESID 28 (A): H 9.002 9.002 8.435 0.567 RESID 29 (R): N 117.640 117.640 117.254 0.386 RESID 29 (R): HA 3.831 3.831 3.976 -0.145 RESID 29 (R): C 178.170 178.170 178.419 -0.249 RESID 29 (R): CA 59.732 59.732 58.854 0.878 RESID 29 (R): H 8.058 8.058 7.651 0.407 RESID 30 (R): N 119.415 119.415 119.337 0.078 RESID 30 (R): HA 4.037 4.037 4.164 -0.127 RESID 30 (R): C 178.512 178.512 178.679 -0.167 RESID 30 (R): CA 59.379 59.379 58.398 0.982 RESID 30 (R): H 7.754 7.754 8.265 -0.511 RESID 31 (T): N 116.437 116.437 116.228 0.209 RESID 31 (T): HA 3.715 3.715 3.877 -0.162 RESID 31 (T): C 175.771 175.771 176.406 -0.635 RESID 31 (T): CA 66.911 66.911 66.951 -0.040 RESID 31 (T): H 8.150 8.150 8.124 0.026 RESID 32 (K): N 120.727 120.727 119.887 0.840 RESID 32 (K): HA 3.967 3.967 4.029 -0.062 RESID 32 (K): C 179.472 179.472 179.200 0.272 RESID 32 (K): CA 60.056 60.056 59.100 0.956 RESID 32 (K): H 8.268 8.268 8.071 0.197 RESID 33 (E): N 118.561 118.561 118.532 0.029 RESID 33 (E): HA 3.956 3.956 4.137 -0.181 RESID 33 (E): C 179.152 179.152 179.426 -0.274 RESID 33 (E): CA 59.026 59.026 58.751 0.275 RESID 33 (E): H 8.035 8.035 8.117 -0.082 RESID 34 (E): N 119.642 119.642 118.537 1.105 RESID 34 (E): HA 3.981 3.981 4.313 -0.332 RESID 34 (E): C 179.472 179.472 178.652 0.820 RESID 34 (E): CA 59.085 59.085 58.252 0.833 RESID 34 (E): H 8.138 8.138 8.092 0.046 RESID 35 (E): N 118.051 118.051 117.687 0.364 RESID 35 (E): HA 4.106 4.106 4.292 -0.186 RESID 35 (E): C 177.439 177.439 177.485 -0.046 RESID 35 (E): CA 58.232 58.232 57.974 0.258 RESID 35 (E): H 8.189 8.189 8.148 0.041 RESID 36 (C): N 113.376 113.376 116.061 -2.685 RESID 36 (C): HA 4.634 4.634 4.536 0.098 RESID 36 (C): C 174.332 174.332 174.428 -0.096 RESID 36 (C): CA 55.849 55.849 58.635 -2.786 RESID 36 (C): H 7.453 7.453 7.630 -0.177 RESID 37 (R): N 121.321 121.321 121.299 0.022 RESID 37 (R): HA 4.343 4.343 4.455 -0.112 RESID 37 (R): C 175.422 175.422 174.542 0.880 RESID 37 (R): CA 56.849 56.849 55.630 1.220 RESID 37 (R): H 7.596 7.596 7.719 -0.123 N HA C CA CB H RESID 3 (Y): -2.350 0.412 -1.465 -1.446 3.230 0.308 RESID 4 (T): -0.332 0.038 -0.745 0.606 1.074 0.290 RESID 5 (F): -1.037 -0.077 -1.112 -0.229 0.264 0.242 RESID 6 (R): -5.973 0.448 1.688 -0.428 ----- -0.057 RESID 7 (S): -0.817 -0.014 2.291 -0.901 -0.120 0.087 RESID 8 (E): 5.015 0.035 -0.773 0.553 ----- 0.967 RESID 9 (C): -4.054 0.076 -1.855 -2.333 ----- -0.477 RESID 10 (T): -4.640 0.091 0.086 -1.536 ----- -0.445 RESID 11 (N): -0.798 0.143 -0.211 -0.245 0.845 0.012 RESID 12 (K): -0.956 0.133 -0.590 0.861 ----- 0.136 RESID 13 (E): 2.337 0.787 -0.382 -0.194 ----- 0.151 RESID 14 (F): 1.746 -0.056 -1.231 0.294 0.707 0.207 RESID 15 (T): -1.944 -0.109 0.848 0.586 0.324 0.213 RESID 16 (V): -0.419 -0.004 1.070 0.023 -0.759 0.765 RESID 17 (C): -3.179 1.117 0.655 -3.961 10.162 0.287 RESID 18 (R): -3.353 0.085 ----- -0.620 ----- -0.021 RESID 19 (P): ----- -0.034 0.043 1.557 ----- ----- RESID 20 (N): -2.714 0.331 ----- -0.359 0.413 -0.172 RESID 21 (P): ----- 0.053 0.738 0.311 ----- ----- RESID 22 (E): 1.381 0.122 0.358 -0.013 ----- -0.132 RESID 23 (E): 0.012 0.046 0.449 -0.371 ----- 0.234 RESID 24 (V): 0.149 -0.262 -1.411 0.724 0.841 0.305 RESID 25 (E): -1.280 0.007 -0.460 -0.271 ----- -0.341 RESID 26 (K): -1.059 -0.105 -0.060 0.291 ----- 0.373 RESID 27 (E): 0.687 0.378 0.173 -1.204 ----- -0.061 RESID 28 (A): 2.653 0.338 -0.557 0.250 -0.561 0.567 RESID 29 (R): 0.386 -0.145 -0.249 0.878 ----- 0.407 RESID 30 (R): 0.078 -0.127 -0.167 0.982 ----- -0.511 RESID 31 (T): 0.209 -0.162 -0.635 -0.040 ----- 0.026 RESID 32 (K): 0.840 -0.062 0.272 0.956 ----- 0.197 RESID 33 (E): 0.029 -0.181 -0.274 0.275 ----- -0.082 RESID 34 (E): 1.105 -0.332 0.820 0.833 ----- 0.046 RESID 35 (E): 0.364 -0.186 -0.046 0.258 ----- 0.041 RESID 36 (C): -2.685 0.098 -0.096 -2.786 ----- -0.177 RESID 37 (R): 0.022 -0.112 0.880 1.220 ----- -0.123 DATA CS_STAT_INFO N RMS: 2.240 ppm Count: 34 Average Difference: 0.609 +/- 2.188 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 36 Average Difference: -0.110 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 34 Average Difference: 0.117 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 36 Average Difference: 0.234 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 5.246 ppm Count: 13 Average Difference: -2.454 +/- 4.826 ppm DATA CS_STAT_INFO HN RMS: 0.346 ppm Count: 34 Average Difference: -0.113 +/- 0.331 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 118.488 2.207 RESID 2 (C): HA 5.839 5.839 4.271 1.568 RESID 2 (C): C 173.350 173.350 174.319 -0.969 RESID 2 (C): CA 55.702 55.702 58.857 -3.155 RESID 2 (C): CB 41.876 41.876 27.505 14.371 RESID 2 (C): H 8.905 8.905 8.252 0.653 RESID 3 (Y): N 124.591 124.591 124.879 -0.288 RESID 3 (Y): HA 4.926 4.926 4.408 0.518 RESID 3 (Y): C 173.350 173.350 175.541 -2.191 RESID 3 (Y): CA 56.349 56.349 58.987 -2.638 RESID 3 (Y): CB 42.767 42.767 39.231 3.536 RESID 3 (Y): H 9.183 9.183 8.675 0.508 RESID 4 (T): N 123.822 123.822 125.080 -1.258 RESID 4 (T): HA 5.373 5.373 4.910 0.463 RESID 4 (T): C 172.619 172.619 173.904 -1.285 RESID 4 (T): CA 61.350 61.350 62.306 -0.956 RESID 4 (T): CB 70.674 70.674 68.951 1.723 RESID 4 (T): H 8.394 8.394 8.279 0.115 RESID 5 (F): N 123.217 123.217 124.774 -1.557 RESID 5 (F): HA 4.743 4.743 4.956 -0.213 RESID 5 (F): C 172.002 172.002 173.357 -1.355 RESID 5 (F): CA 55.525 55.525 55.545 -0.020 RESID 5 (F): CB 41.633 41.633 41.636 -0.003 RESID 5 (F): H 8.702 8.702 8.742 -0.040 RESID 6 (R): N 118.485 118.485 124.576 -6.091 RESID 6 (R): HA 5.057 5.057 4.493 0.564 RESID 6 (R): C 176.799 176.799 175.452 1.347 RESID 6 (R): CA 54.054 54.054 54.671 -0.617 RESID 6 (R): H 8.577 8.577 8.577 -0.000 RESID 7 (S): N 117.444 117.444 119.090 -1.646 RESID 7 (S): HA 4.604 4.604 4.652 -0.048 RESID 7 (S): C 176.434 176.434 174.514 1.920 RESID 7 (S): CA 57.910 57.910 57.797 0.113 RESID 7 (S): CB 64.422 64.422 64.731 -0.309 RESID 7 (S): H 8.861 8.861 8.528 0.333 RESID 8 (E): N 129.341 129.341 125.412 3.929 RESID 8 (E): HA 4.599 4.599 4.406 0.193 RESID 8 (E): C 176.776 176.776 176.968 -0.192 RESID 8 (E): CA 58.350 58.350 57.388 0.962 RESID 8 (E): H 9.939 9.939 8.920 1.019 RESID 9 (C): N 115.711 115.711 117.758 -2.047 RESID 9 (C): HA 4.511 4.511 4.441 0.070 RESID 9 (C): C 175.040 175.040 176.441 -1.401 RESID 9 (C): CA 58.379 58.379 60.647 -2.268 RESID 9 (C): H 8.334 8.334 8.170 0.164 RESID 10 (T): N 106.635 106.635 113.346 -6.711 RESID 10 (T): HA 4.482 4.482 4.448 0.034 RESID 10 (T): C 175.040 175.040 174.028 1.012 RESID 10 (T): CA 61.056 61.056 62.308 -1.252 RESID 10 (T): H 7.539 7.539 8.047 -0.508 RESID 11 (N): N 117.332 117.332 117.267 0.065 RESID 11 (N): HA 4.609 4.609 4.379 0.230 RESID 11 (N): C 173.669 173.669 173.657 0.012 RESID 11 (N): CA 54.525 54.525 55.277 -0.752 RESID 11 (N): CB 38.237 38.237 37.672 0.565 RESID 11 (N): H 8.049 8.049 8.019 0.030 RESID 12 (K): N 119.374 119.374 119.608 -0.234 RESID 12 (K): HA 4.205 4.205 4.109 0.096 RESID 12 (K): C 174.697 174.697 175.280 -0.583 RESID 12 (K): CA 56.348 56.348 56.038 0.310 RESID 12 (K): H 7.450 7.450 7.976 -0.526 RESID 13 (E): N 123.344 123.344 120.967 2.377 RESID 13 (E): HA 4.852 4.852 4.138 0.714 RESID 13 (E): C 174.743 174.743 175.524 -0.781 RESID 13 (E): CA 55.113 55.113 55.550 -0.437 RESID 13 (E): H 8.289 8.289 8.098 0.191 RESID 14 (F): N 122.157 122.157 120.141 2.016 RESID 14 (F): HA 4.626 4.626 4.644 -0.018 RESID 14 (F): C 173.418 173.418 174.020 -0.602 RESID 14 (F): CA 56.673 56.673 56.704 -0.031 RESID 14 (F): CB 42.920 42.920 42.328 0.592 RESID 14 (F): H 8.688 8.688 8.671 0.017 RESID 15 (T): N 116.232 116.232 115.075 1.157 RESID 15 (T): HA 5.189 5.189 5.355 -0.166 RESID 15 (T): C 174.058 174.058 173.531 0.527 RESID 15 (T): CA 62.145 62.145 60.495 1.650 RESID 15 (T): CB 71.370 71.370 71.053 0.317 RESID 15 (T): H 8.575 8.575 8.411 0.164 RESID 16 (V): N 126.975 126.975 125.363 1.612 RESID 16 (V): HA 4.515 4.515 4.529 -0.014 RESID 16 (V): C 174.697 174.697 174.405 0.292 RESID 16 (V): CA 60.839 60.839 60.618 0.221 RESID 16 (V): CB 35.133 35.133 35.222 -0.090 RESID 16 (V): H 9.277 9.277 8.391 0.886 RESID 17 (C): N 125.613 125.613 128.344 -2.731 RESID 17 (C): HA 5.925 5.925 4.935 0.990 RESID 17 (C): C 174.697 174.697 173.966 0.731 RESID 17 (C): CA 54.966 54.966 58.809 -3.843 RESID 17 (C): CB 38.222 38.222 27.999 10.223 RESID 17 (C): H 8.987 8.987 8.646 0.341 RESID 18 (R): N 122.294 122.294 125.740 -3.446 RESID 18 (R): HA 4.855 4.855 4.785 0.070 RESID 18 (R): CA 52.465 52.465 53.136 -0.671 RESID 18 (R): H 8.491 8.491 8.501 -0.010 RESID 19 (P): HA 4.380 4.380 4.401 -0.021 RESID 19 (P): C 175.771 175.771 175.749 0.022 RESID 19 (P): CA 64.994 64.994 63.895 1.099 RESID 20 (N): N 112.393 112.393 116.204 -3.811 RESID 20 (N): HA 5.249 5.249 4.896 0.353 RESID 20 (N): CA 50.377 50.377 50.690 -0.313 RESID 20 (N): CB 39.516 39.516 39.648 -0.132 RESID 20 (N): H 7.214 7.214 7.861 -0.647 RESID 21 (P): HA 4.146 4.146 4.213 -0.067 RESID 21 (P): C 178.467 178.467 177.985 0.482 RESID 21 (P): CA 65.270 65.270 65.221 0.049 RESID 22 (E): N 119.049 119.049 117.034 2.015 RESID 22 (E): HA 4.109 4.109 4.006 0.103 RESID 22 (E): C 179.152 179.152 179.326 -0.174 RESID 22 (E): CA 59.732 59.732 59.846 -0.114 RESID 22 (E): H 8.756 8.756 8.976 -0.220 RESID 23 (E): N 118.774 118.774 118.914 -0.140 RESID 23 (E): HA 4.107 4.107 4.063 0.044 RESID 23 (E): C 179.403 179.403 178.688 0.715 RESID 23 (E): CA 58.614 58.614 58.781 -0.167 RESID 23 (E): H 7.863 7.863 7.610 0.253 RESID 24 (V): N 119.889 119.889 120.159 -0.270 RESID 24 (V): HA 3.397 3.397 3.521 -0.124 RESID 24 (V): C 176.753 176.753 178.223 -1.470 RESID 24 (V): CA 66.911 66.911 66.675 0.236 RESID 24 (V): CB 31.503 31.503 31.364 0.139 RESID 24 (V): H 7.552 7.552 7.367 0.185 RESID 25 (E): N 118.433 118.433 118.126 0.307 RESID 25 (E): HA 3.833 3.833 3.701 0.132 RESID 25 (E): C 178.718 178.718 178.775 -0.057 RESID 25 (E): CA 59.350 59.350 59.221 0.129 RESID 25 (E): H 7.835 7.835 8.226 -0.391 RESID 26 (K): N 118.551 118.551 120.467 -1.916 RESID 26 (K): HA 3.927 3.927 3.913 0.014 RESID 26 (K): C 179.198 179.198 178.663 0.535 RESID 26 (K): CA 59.769 59.769 59.635 0.135 RESID 26 (K): H 7.738 7.738 7.342 0.396 RESID 27 (E): N 119.788 119.788 119.295 0.493 RESID 27 (E): HA 4.383 4.383 3.994 0.389 RESID 27 (E): C 179.198 179.198 178.766 0.432 RESID 27 (E): CA 58.026 58.026 59.189 -1.163 RESID 27 (E): H 7.949 7.949 8.079 -0.130 RESID 28 (A): N 125.019 125.019 121.993 3.026 RESID 28 (A): HA 3.881 3.881 3.470 0.411 RESID 28 (A): C 178.490 178.490 179.150 -0.660 RESID 28 (A): CA 55.555 55.555 55.113 0.442 RESID 28 (A): CB 17.548 17.548 17.974 -0.426 RESID 28 (A): H 9.002 9.002 8.301 0.701 RESID 29 (R): N 117.640 117.640 117.731 -0.091 RESID 29 (R): HA 3.831 3.831 3.962 -0.131 RESID 29 (R): C 178.170 178.170 178.488 -0.318 RESID 29 (R): CA 59.732 59.732 59.163 0.569 RESID 29 (R): H 8.058 8.058 7.698 0.360 RESID 30 (R): N 119.415 119.415 119.348 0.067 RESID 30 (R): HA 4.037 4.037 4.339 -0.302 RESID 30 (R): C 178.512 178.512 178.909 -0.397 RESID 30 (R): CA 59.379 59.379 58.461 0.918 RESID 30 (R): H 7.754 7.754 8.192 -0.438 RESID 31 (T): N 116.437 116.437 116.723 -0.286 RESID 31 (T): HA 3.715 3.715 3.879 -0.164 RESID 31 (T): C 175.771 175.771 176.406 -0.635 RESID 31 (T): CA 66.911 66.911 66.734 0.177 RESID 31 (T): H 8.150 8.150 8.030 0.120 RESID 32 (K): N 120.727 120.727 120.932 -0.205 RESID 32 (K): HA 3.967 3.967 4.452 -0.485 RESID 32 (K): C 179.472 179.472 179.527 -0.055 RESID 32 (K): CA 60.056 60.056 58.410 1.646 RESID 32 (K): H 8.268 8.268 7.718 0.550 RESID 33 (E): N 118.561 118.561 118.593 -0.032 RESID 33 (E): HA 3.956 3.956 4.077 -0.121 RESID 33 (E): C 179.152 179.152 178.766 0.386 RESID 33 (E): CA 59.026 59.026 58.908 0.118 RESID 33 (E): H 8.035 8.035 8.314 -0.279 RESID 34 (E): N 119.642 119.642 119.274 0.368 RESID 34 (E): HA 3.981 3.981 4.058 -0.077 RESID 34 (E): C 179.472 179.472 178.028 1.444 RESID 34 (E): CA 59.085 59.085 58.969 0.116 RESID 34 (E): H 8.138 8.138 7.678 0.460 RESID 35 (E): N 118.051 118.051 115.628 2.423 RESID 35 (E): HA 4.106 4.106 4.295 -0.189 RESID 35 (E): C 177.439 177.439 178.897 -1.458 RESID 35 (E): CA 58.232 58.232 58.072 0.160 RESID 35 (E): H 8.189 8.189 7.771 0.418 RESID 36 (C): N 113.376 113.376 119.563 -6.187 RESID 36 (C): HA 4.634 4.634 4.658 -0.024 RESID 36 (C): C 174.332 174.332 176.004 -1.672 RESID 36 (C): CA 55.849 55.849 58.678 -2.829 RESID 36 (C): H 7.453 7.453 7.990 -0.537 RESID 37 (R): N 121.321 121.321 120.078 1.243 RESID 37 (R): HA 4.343 4.343 4.141 0.202 RESID 37 (R): C 175.422 175.422 176.156 -0.734 RESID 37 (R): CA 56.849 56.849 57.617 -0.768 RESID 37 (R): H 7.596 7.596 8.426 -0.830 N HA C CA CB H RESID 3 (Y): -0.288 0.518 -2.191 -2.638 3.536 0.508 RESID 4 (T): -1.258 0.463 -1.285 -0.956 1.723 0.115 RESID 5 (F): -1.557 -0.213 -1.355 -0.020 -0.003 -0.040 RESID 6 (R): -6.091 0.564 1.347 -0.617 ----- -0.000 RESID 7 (S): -1.646 -0.048 1.920 0.113 -0.309 0.333 RESID 8 (E): 3.929 0.193 -0.192 0.962 ----- 1.019 RESID 9 (C): -2.047 0.070 -1.401 -2.268 ----- 0.164 RESID 10 (T): -6.711 0.034 1.012 -1.252 ----- -0.508 RESID 11 (N): 0.065 0.230 0.012 -0.752 0.565 0.030 RESID 12 (K): -0.234 0.096 -0.583 0.310 ----- -0.526 RESID 13 (E): 2.377 0.714 -0.781 -0.437 ----- 0.191 RESID 14 (F): 2.016 -0.018 -0.602 -0.031 0.592 0.017 RESID 15 (T): 1.157 -0.166 0.527 1.650 0.317 0.164 RESID 16 (V): 1.612 -0.014 0.292 0.221 -0.090 0.886 RESID 17 (C): -2.731 0.990 0.731 -3.843 10.223 0.341 RESID 18 (R): -3.446 0.070 ----- -0.671 ----- -0.010 RESID 19 (P): ----- -0.021 0.022 1.099 ----- ----- RESID 20 (N): -3.811 0.353 ----- -0.313 -0.132 -0.647 RESID 21 (P): ----- -0.067 0.482 0.049 ----- ----- RESID 22 (E): 2.015 0.103 -0.174 -0.114 ----- -0.220 RESID 23 (E): -0.140 0.044 0.715 -0.167 ----- 0.253 RESID 24 (V): -0.270 -0.124 -1.470 0.236 0.139 0.185 RESID 25 (E): 0.307 0.132 -0.057 0.129 ----- -0.391 RESID 26 (K): -1.916 0.014 0.535 0.135 ----- 0.396 RESID 27 (E): 0.493 0.389 0.432 -1.163 ----- -0.130 RESID 28 (A): 3.026 0.411 -0.660 0.442 -0.426 0.701 RESID 29 (R): -0.091 -0.131 -0.318 0.569 ----- 0.360 RESID 30 (R): 0.067 -0.302 -0.397 0.918 ----- -0.438 RESID 31 (T): -0.286 -0.164 -0.635 0.177 ----- 0.120 RESID 32 (K): -0.205 -0.485 -0.055 1.646 ----- 0.550 RESID 33 (E): -0.032 -0.121 0.386 0.118 ----- -0.279 RESID 34 (E): 0.368 -0.077 1.444 0.116 ----- 0.460 RESID 35 (E): 2.423 -0.189 -1.458 0.160 ----- 0.418 RESID 36 (C): -6.187 -0.024 -1.672 -2.829 ----- -0.537 RESID 37 (R): 1.243 0.202 -0.734 -0.768 ----- -0.830 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 34 Average Difference: 0.460 +/- 2.565 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 36 Average Difference: -0.139 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 34 Average Difference: 0.210 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 1.294 ppm Count: 36 Average Difference: 0.360 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 5.020 ppm Count: 13 Average Difference: -2.347 +/- 4.619 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 34 Average Difference: -0.097 +/- 0.444 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 119.312 1.383 RESID 2 (C): HA 5.839 5.839 4.445 1.394 RESID 2 (C): C 173.350 173.350 174.274 -0.924 RESID 2 (C): CA 55.702 55.702 58.648 -2.946 RESID 2 (C): CB 41.876 41.876 27.106 14.770 RESID 2 (C): H 8.905 8.905 8.737 0.168 RESID 3 (Y): N 124.591 124.591 125.308 -0.717 RESID 3 (Y): HA 4.926 4.926 4.460 0.466 RESID 3 (Y): C 173.350 173.350 175.252 -1.902 RESID 3 (Y): CA 56.349 56.349 57.828 -1.479 RESID 3 (Y): CB 42.767 42.767 38.731 4.036 RESID 3 (Y): H 9.183 9.183 8.715 0.468 RESID 4 (T): N 123.822 123.822 124.913 -1.091 RESID 4 (T): HA 5.373 5.373 5.098 0.275 RESID 4 (T): C 172.619 172.619 173.764 -1.145 RESID 4 (T): CA 61.350 61.350 61.849 -0.499 RESID 4 (T): CB 70.674 70.674 69.538 1.136 RESID 4 (T): H 8.394 8.394 8.252 0.142 RESID 5 (F): N 123.217 123.217 123.725 -0.508 RESID 5 (F): HA 4.743 4.743 4.797 -0.054 RESID 5 (F): C 172.002 172.002 173.197 -1.195 RESID 5 (F): CA 55.525 55.525 55.701 -0.176 RESID 5 (F): CB 41.633 41.633 41.424 0.209 RESID 5 (F): H 8.702 8.702 8.671 0.031 RESID 6 (R): N 118.485 118.485 124.492 -6.007 RESID 6 (R): HA 5.057 5.057 4.755 0.302 RESID 6 (R): C 176.799 176.799 175.555 1.244 RESID 6 (R): CA 54.054 54.054 54.857 -0.803 RESID 6 (R): H 8.577 8.577 8.509 0.068 RESID 7 (S): N 117.444 117.444 120.353 -2.909 RESID 7 (S): HA 4.604 4.604 4.868 -0.264 RESID 7 (S): C 176.434 176.434 174.130 2.304 RESID 7 (S): CA 57.910 57.910 56.510 1.400 RESID 7 (S): CB 64.422 64.422 65.842 -1.420 RESID 7 (S): H 8.861 8.861 8.136 0.725 RESID 8 (E): N 129.341 129.341 126.486 2.855 RESID 8 (E): HA 4.599 4.599 4.272 0.327 RESID 8 (E): C 176.776 176.776 177.420 -0.644 RESID 8 (E): CA 58.350 58.350 58.304 0.046 RESID 8 (E): H 9.939 9.939 9.023 0.916 RESID 9 (C): N 115.711 115.711 117.530 -1.819 RESID 9 (C): HA 4.511 4.511 4.912 -0.401 RESID 9 (C): C 175.040 175.040 174.761 0.279 RESID 9 (C): CA 58.379 58.379 57.278 1.101 RESID 9 (C): H 8.334 8.334 8.058 0.276 RESID 10 (T): N 106.635 106.635 116.217 -9.582 RESID 10 (T): HA 4.482 4.482 4.314 0.168 RESID 10 (T): C 175.040 175.040 174.954 0.086 RESID 10 (T): CA 61.056 61.056 63.574 -2.518 RESID 10 (T): H 7.539 7.539 8.392 -0.853 RESID 11 (N): N 117.332 117.332 118.583 -1.251 RESID 11 (N): HA 4.609 4.609 4.374 0.235 RESID 11 (N): C 173.669 173.669 173.844 -0.175 RESID 11 (N): CA 54.525 54.525 55.825 -1.300 RESID 11 (N): CB 38.237 38.237 37.470 0.767 RESID 11 (N): H 8.049 8.049 8.283 -0.234 RESID 12 (K): N 119.374 119.374 119.720 -0.346 RESID 12 (K): HA 4.205 4.205 4.196 0.009 RESID 12 (K): C 174.697 174.697 175.610 -0.913 RESID 12 (K): CA 56.348 56.348 55.904 0.444 RESID 12 (K): H 7.450 7.450 7.682 -0.232 RESID 13 (E): N 123.344 123.344 118.470 4.874 RESID 13 (E): HA 4.852 4.852 4.395 0.457 RESID 13 (E): C 174.743 174.743 175.612 -0.869 RESID 13 (E): CA 55.113 55.113 55.463 -0.350 RESID 13 (E): H 8.289 8.289 8.054 0.235 RESID 14 (F): N 122.157 122.157 121.512 0.645 RESID 14 (F): HA 4.626 4.626 4.611 0.015 RESID 14 (F): C 173.418 173.418 174.146 -0.728 RESID 14 (F): CA 56.673 56.673 56.576 0.097 RESID 14 (F): CB 42.920 42.920 41.529 1.391 RESID 14 (F): H 8.688 8.688 8.654 0.034 RESID 15 (T): N 116.232 116.232 119.997 -3.765 RESID 15 (T): HA 5.189 5.189 5.050 0.139 RESID 15 (T): C 174.058 174.058 173.357 0.701 RESID 15 (T): CA 62.145 62.145 61.731 0.414 RESID 15 (T): CB 71.370 71.370 70.250 1.120 RESID 15 (T): H 8.575 8.575 8.455 0.120 RESID 16 (V): N 126.975 126.975 127.213 -0.238 RESID 16 (V): HA 4.515 4.515 4.508 0.007 RESID 16 (V): C 174.697 174.697 173.864 0.833 RESID 16 (V): CA 60.839 60.839 60.881 -0.042 RESID 16 (V): CB 35.133 35.133 35.590 -0.457 RESID 16 (V): H 9.277 9.277 8.539 0.738 RESID 17 (C): N 125.613 125.613 129.019 -3.406 RESID 17 (C): HA 5.925 5.925 4.702 1.223 RESID 17 (C): C 174.697 174.697 174.114 0.583 RESID 17 (C): CA 54.966 54.966 58.970 -4.004 RESID 17 (C): CB 38.222 38.222 26.142 12.080 RESID 17 (C): H 8.987 8.987 8.852 0.135 RESID 18 (R): N 122.294 122.294 127.840 -5.546 RESID 18 (R): HA 4.855 4.855 4.828 0.027 RESID 18 (R): CA 52.465 52.465 52.779 -0.314 RESID 18 (R): H 8.491 8.491 8.482 0.009 RESID 19 (P): HA 4.380 4.380 4.372 0.008 RESID 19 (P): C 175.771 175.771 175.878 -0.107 RESID 19 (P): CA 64.994 64.994 64.180 0.814 RESID 20 (N): N 112.393 112.393 116.241 -3.848 RESID 20 (N): HA 5.249 5.249 4.921 0.328 RESID 20 (N): CA 50.377 50.377 50.318 0.059 RESID 20 (N): CB 39.516 39.516 39.428 0.088 RESID 20 (N): H 7.214 7.214 7.975 -0.761 RESID 21 (P): HA 4.146 4.146 4.156 -0.010 RESID 21 (P): C 178.467 178.467 178.363 0.104 RESID 21 (P): CA 65.270 65.270 65.033 0.237 RESID 22 (E): N 119.049 119.049 119.113 -0.064 RESID 22 (E): HA 4.109 4.109 4.130 -0.021 RESID 22 (E): C 179.152 179.152 178.659 0.493 RESID 22 (E): CA 59.732 59.732 59.913 -0.181 RESID 22 (E): H 8.756 8.756 8.675 0.081 RESID 23 (E): N 118.774 118.774 118.597 0.177 RESID 23 (E): HA 4.107 4.107 4.116 -0.009 RESID 23 (E): C 179.403 179.403 179.301 0.102 RESID 23 (E): CA 58.614 58.614 58.875 -0.261 RESID 23 (E): H 7.863 7.863 7.943 -0.080 RESID 24 (V): N 119.889 119.889 120.118 -0.229 RESID 24 (V): HA 3.397 3.397 3.687 -0.290 RESID 24 (V): C 176.753 176.753 178.261 -1.508 RESID 24 (V): CA 66.911 66.911 66.551 0.360 RESID 24 (V): CB 31.503 31.503 31.014 0.489 RESID 24 (V): H 7.552 7.552 7.715 -0.163 RESID 25 (E): N 118.433 118.433 119.089 -0.656 RESID 25 (E): HA 3.833 3.833 3.879 -0.046 RESID 25 (E): C 178.718 178.718 178.905 -0.187 RESID 25 (E): CA 59.350 59.350 59.731 -0.381 RESID 25 (E): H 7.835 7.835 8.202 -0.367 RESID 26 (K): N 118.551 118.551 119.247 -0.696 RESID 26 (K): HA 3.927 3.927 4.020 -0.093 RESID 26 (K): C 179.198 179.198 178.918 0.280 RESID 26 (K): CA 59.769 59.769 59.058 0.711 RESID 26 (K): H 7.738 7.738 7.811 -0.073 RESID 27 (E): N 119.788 119.788 118.441 1.347 RESID 27 (E): HA 4.383 4.383 4.230 0.153 RESID 27 (E): C 179.198 179.198 178.572 0.626 RESID 27 (E): CA 58.026 58.026 58.819 -0.793 RESID 27 (E): H 7.949 7.949 7.630 0.319 RESID 28 (A): N 125.019 125.019 123.462 1.557 RESID 28 (A): HA 3.881 3.881 4.162 -0.281 RESID 28 (A): C 178.490 178.490 179.371 -0.881 RESID 28 (A): CA 55.555 55.555 55.616 -0.061 RESID 28 (A): CB 17.548 17.548 18.477 -0.929 RESID 28 (A): H 9.002 9.002 8.456 0.546 RESID 29 (R): N 117.640 117.640 116.508 1.132 RESID 29 (R): HA 3.831 3.831 4.010 -0.179 RESID 29 (R): C 178.170 178.170 178.353 -0.183 RESID 29 (R): CA 59.732 59.732 58.996 0.736 RESID 29 (R): H 8.058 8.058 8.304 -0.246 RESID 30 (R): N 119.415 119.415 119.644 -0.229 RESID 30 (R): HA 4.037 4.037 4.181 -0.144 RESID 30 (R): C 178.512 178.512 178.556 -0.044 RESID 30 (R): CA 59.379 59.379 58.547 0.832 RESID 30 (R): H 7.754 7.754 7.975 -0.221 RESID 31 (T): N 116.437 116.437 116.566 -0.129 RESID 31 (T): HA 3.715 3.715 3.832 -0.117 RESID 31 (T): C 175.771 175.771 176.228 -0.457 RESID 31 (T): CA 66.911 66.911 66.927 -0.016 RESID 31 (T): H 8.150 8.150 8.253 -0.103 RESID 32 (K): N 120.727 120.727 120.637 0.090 RESID 32 (K): HA 3.967 3.967 3.968 -0.001 RESID 32 (K): C 179.472 179.472 179.229 0.243 RESID 32 (K): CA 60.056 60.056 59.350 0.706 RESID 32 (K): H 8.268 8.268 8.160 0.108 RESID 33 (E): N 118.561 118.561 117.475 1.086 RESID 33 (E): HA 3.956 3.956 4.143 -0.187 RESID 33 (E): C 179.152 179.152 179.076 0.076 RESID 33 (E): CA 59.026 59.026 58.365 0.661 RESID 33 (E): H 8.035 8.035 7.933 0.102 RESID 34 (E): N 119.642 119.642 118.767 0.875 RESID 34 (E): HA 3.981 3.981 4.151 -0.170 RESID 34 (E): C 179.472 179.472 178.631 0.841 RESID 34 (E): CA 59.085 59.085 58.501 0.584 RESID 34 (E): H 8.138 8.138 8.024 0.114 RESID 35 (E): N 118.051 118.051 117.575 0.476 RESID 35 (E): HA 4.106 4.106 4.425 -0.319 RESID 35 (E): C 177.439 177.439 178.808 -1.369 RESID 35 (E): CA 58.232 58.232 58.023 0.209 RESID 35 (E): H 8.189 8.189 8.103 0.086 RESID 36 (C): N 113.376 113.376 117.504 -4.128 RESID 36 (C): HA 4.634 4.634 4.895 -0.261 RESID 36 (C): C 174.332 174.332 176.395 -2.063 RESID 36 (C): CA 55.849 55.849 59.199 -3.350 RESID 36 (C): H 7.453 7.453 7.978 -0.525 RESID 37 (R): N 121.321 121.321 120.056 1.265 RESID 37 (R): HA 4.343 4.343 4.227 0.116 RESID 37 (R): C 175.422 175.422 176.477 -1.055 RESID 37 (R): CA 56.849 56.849 57.181 -0.332 RESID 37 (R): H 7.596 7.596 8.052 -0.456 N HA C CA CB H RESID 3 (Y): -0.717 0.466 -1.902 -1.479 4.036 0.468 RESID 4 (T): -1.091 0.275 -1.145 -0.499 1.136 0.142 RESID 5 (F): -0.508 -0.054 -1.195 -0.176 0.209 0.031 RESID 6 (R): -6.007 0.302 1.244 -0.803 ----- 0.068 RESID 7 (S): -2.909 -0.264 2.304 1.400 -1.420 0.725 RESID 8 (E): 2.855 0.327 -0.644 0.046 ----- 0.916 RESID 9 (C): -1.819 -0.401 0.279 1.101 ----- 0.276 RESID 10 (T): -9.582 0.168 0.086 -2.518 ----- -0.853 RESID 11 (N): -1.251 0.235 -0.175 -1.300 0.767 -0.234 RESID 12 (K): -0.346 0.009 -0.913 0.444 ----- -0.232 RESID 13 (E): 4.874 0.457 -0.869 -0.350 ----- 0.235 RESID 14 (F): 0.645 0.015 -0.728 0.097 1.391 0.034 RESID 15 (T): -3.765 0.139 0.701 0.414 1.120 0.120 RESID 16 (V): -0.238 0.007 0.833 -0.042 -0.457 0.738 RESID 17 (C): -3.406 1.223 0.583 -4.004 12.080 0.135 RESID 18 (R): -5.546 0.027 ----- -0.314 ----- 0.009 RESID 19 (P): ----- 0.008 -0.107 0.814 ----- ----- RESID 20 (N): -3.848 0.328 ----- 0.059 0.088 -0.761 RESID 21 (P): ----- -0.010 0.104 0.237 ----- ----- RESID 22 (E): -0.064 -0.021 0.493 -0.181 ----- 0.081 RESID 23 (E): 0.177 -0.009 0.102 -0.261 ----- -0.080 RESID 24 (V): -0.229 -0.290 -1.508 0.360 0.489 -0.163 RESID 25 (E): -0.656 -0.046 -0.187 -0.381 ----- -0.367 RESID 26 (K): -0.696 -0.093 0.280 0.711 ----- -0.073 RESID 27 (E): 1.347 0.153 0.626 -0.793 ----- 0.319 RESID 28 (A): 1.557 -0.281 -0.881 -0.061 -0.929 0.546 RESID 29 (R): 1.132 -0.179 -0.183 0.736 ----- -0.246 RESID 30 (R): -0.229 -0.144 -0.044 0.832 ----- -0.221 RESID 31 (T): -0.129 -0.117 -0.457 -0.016 ----- -0.103 RESID 32 (K): 0.090 -0.001 0.243 0.706 ----- 0.108 RESID 33 (E): 1.086 -0.187 0.076 0.661 ----- 0.102 RESID 34 (E): 0.875 -0.170 0.841 0.584 ----- 0.114 RESID 35 (E): 0.476 -0.319 -1.369 0.209 ----- 0.086 RESID 36 (C): -4.128 -0.261 -2.063 -3.350 ----- -0.525 RESID 37 (R): 1.265 0.116 -1.055 -0.332 ----- -0.456 DATA CS_STAT_INFO N RMS: 2.851 ppm Count: 34 Average Difference: 0.865 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 36 Average Difference: -0.078 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 0.945 ppm Count: 34 Average Difference: 0.222 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 36 Average Difference: 0.289 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 5.469 ppm Count: 13 Average Difference: -2.560 +/- 5.030 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 34 Average Difference: -0.033 +/- 0.387 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 119.968 0.727 RESID 2 (C): HA 5.839 5.839 5.169 0.670 RESID 2 (C): C 173.350 173.350 174.381 -1.031 RESID 2 (C): CA 55.702 55.702 58.198 -2.496 RESID 2 (C): CB 41.876 41.876 27.821 14.055 RESID 2 (C): H 8.905 8.905 8.443 0.462 RESID 3 (Y): N 124.591 124.591 126.515 -1.924 RESID 3 (Y): HA 4.926 4.926 4.597 0.329 RESID 3 (Y): C 173.350 173.350 174.768 -1.418 RESID 3 (Y): CA 56.349 56.349 57.612 -1.263 RESID 3 (Y): CB 42.767 42.767 39.671 3.096 RESID 3 (Y): H 9.183 9.183 8.970 0.213 RESID 4 (T): N 123.822 123.822 124.495 -0.673 RESID 4 (T): HA 5.373 5.373 5.286 0.087 RESID 4 (T): C 172.619 172.619 173.117 -0.498 RESID 4 (T): CA 61.350 61.350 61.125 0.225 RESID 4 (T): CB 70.674 70.674 69.570 1.104 RESID 4 (T): H 8.394 8.394 8.276 0.118 RESID 5 (F): N 123.217 123.217 122.707 0.510 RESID 5 (F): HA 4.743 4.743 4.761 -0.018 RESID 5 (F): C 172.002 172.002 173.132 -1.130 RESID 5 (F): CA 55.525 55.525 55.589 -0.064 RESID 5 (F): CB 41.633 41.633 41.325 0.308 RESID 5 (F): H 8.702 8.702 8.442 0.260 RESID 6 (R): N 118.485 118.485 124.230 -5.745 RESID 6 (R): HA 5.057 5.057 4.499 0.558 RESID 6 (R): C 176.799 176.799 175.425 1.374 RESID 6 (R): CA 54.054 54.054 54.814 -0.760 RESID 6 (R): H 8.577 8.577 8.666 -0.089 RESID 7 (S): N 117.444 117.444 120.531 -3.087 RESID 7 (S): HA 4.604 4.604 4.631 -0.027 RESID 7 (S): C 176.434 176.434 174.856 1.578 RESID 7 (S): CA 57.910 57.910 57.258 0.652 RESID 7 (S): CB 64.422 64.422 63.937 0.485 RESID 7 (S): H 8.861 8.861 8.249 0.612 RESID 8 (E): N 129.341 129.341 127.903 1.438 RESID 8 (E): HA 4.599 4.599 4.101 0.498 RESID 8 (E): C 176.776 176.776 176.952 -0.176 RESID 8 (E): CA 58.350 58.350 58.699 -0.349 RESID 8 (E): H 9.939 9.939 8.927 1.012 RESID 9 (C): N 115.711 115.711 115.815 -0.104 RESID 9 (C): HA 4.511 4.511 4.646 -0.135 RESID 9 (C): C 175.040 175.040 176.192 -1.152 RESID 9 (C): CA 58.379 58.379 59.161 -0.782 RESID 9 (C): H 8.334 8.334 8.645 -0.311 RESID 10 (T): N 106.635 106.635 111.793 -5.158 RESID 10 (T): HA 4.482 4.482 4.375 0.107 RESID 10 (T): C 175.040 175.040 175.234 -0.194 RESID 10 (T): CA 61.056 61.056 61.390 -0.334 RESID 10 (T): H 7.539 7.539 7.583 -0.044 RESID 11 (N): N 117.332 117.332 118.938 -1.606 RESID 11 (N): HA 4.609 4.609 4.232 0.377 RESID 11 (N): C 173.669 173.669 173.564 0.105 RESID 11 (N): CA 54.525 54.525 54.360 0.165 RESID 11 (N): CB 38.237 38.237 38.068 0.169 RESID 11 (N): H 8.049 8.049 8.237 -0.188 RESID 12 (K): N 119.374 119.374 118.789 0.585 RESID 12 (K): HA 4.205 4.205 4.424 -0.219 RESID 12 (K): C 174.697 174.697 173.957 0.740 RESID 12 (K): CA 56.348 56.348 54.244 2.104 RESID 12 (K): H 7.450 7.450 7.322 0.128 RESID 13 (E): N 123.344 123.344 123.043 0.301 RESID 13 (E): HA 4.852 4.852 4.198 0.654 RESID 13 (E): C 174.743 174.743 175.008 -0.265 RESID 13 (E): CA 55.113 55.113 54.617 0.496 RESID 13 (E): H 8.289 8.289 8.278 0.011 RESID 14 (F): N 122.157 122.157 119.795 2.362 RESID 14 (F): HA 4.626 4.626 4.628 -0.002 RESID 14 (F): C 173.418 173.418 174.493 -1.075 RESID 14 (F): CA 56.673 56.673 55.592 1.081 RESID 14 (F): CB 42.920 42.920 42.341 0.579 RESID 14 (F): H 8.688 8.688 8.133 0.555 RESID 15 (T): N 116.232 116.232 116.420 -0.188 RESID 15 (T): HA 5.189 5.189 5.424 -0.235 RESID 15 (T): C 174.058 174.058 173.599 0.459 RESID 15 (T): CA 62.145 62.145 61.719 0.426 RESID 15 (T): CB 71.370 71.370 71.372 -0.002 RESID 15 (T): H 8.575 8.575 8.210 0.365 RESID 16 (V): N 126.975 126.975 125.232 1.743 RESID 16 (V): HA 4.515 4.515 4.517 -0.002 RESID 16 (V): C 174.697 174.697 173.581 1.116 RESID 16 (V): CA 60.839 60.839 60.730 0.109 RESID 16 (V): CB 35.133 35.133 36.559 -1.426 RESID 16 (V): H 9.277 9.277 8.914 0.363 RESID 17 (C): N 125.613 125.613 128.283 -2.670 RESID 17 (C): HA 5.925 5.925 4.936 0.989 RESID 17 (C): C 174.697 174.697 174.087 0.610 RESID 17 (C): CA 54.966 54.966 57.784 -2.818 RESID 17 (C): CB 38.222 38.222 26.098 12.124 RESID 17 (C): H 8.987 8.987 8.634 0.353 RESID 18 (R): N 122.294 122.294 127.164 -4.870 RESID 18 (R): HA 4.855 4.855 4.726 0.129 RESID 18 (R): CA 52.465 52.465 52.548 -0.083 RESID 18 (R): H 8.491 8.491 8.423 0.068 RESID 19 (P): HA 4.380 4.380 4.388 -0.008 RESID 19 (P): C 175.771 175.771 176.393 -0.622 RESID 19 (P): CA 64.994 64.994 63.709 1.285 RESID 20 (N): N 112.393 112.393 117.549 -5.156 RESID 20 (N): HA 5.249 5.249 5.144 0.105 RESID 20 (N): CA 50.377 50.377 50.648 -0.271 RESID 20 (N): CB 39.516 39.516 40.607 -1.091 RESID 20 (N): H 7.214 7.214 7.721 -0.507 RESID 21 (P): HA 4.146 4.146 4.126 0.020 RESID 21 (P): C 178.467 178.467 178.150 0.317 RESID 21 (P): CA 65.270 65.270 65.167 0.103 RESID 22 (E): N 119.049 119.049 119.001 0.048 RESID 22 (E): HA 4.109 4.109 3.931 0.178 RESID 22 (E): C 179.152 179.152 178.866 0.286 RESID 22 (E): CA 59.732 59.732 60.203 -0.471 RESID 22 (E): H 8.756 8.756 8.843 -0.087 RESID 23 (E): N 118.774 118.774 118.586 0.188 RESID 23 (E): HA 4.107 4.107 4.040 0.067 RESID 23 (E): C 179.403 179.403 179.040 0.363 RESID 23 (E): CA 58.614 58.614 59.086 -0.472 RESID 23 (E): H 7.863 7.863 7.858 0.005 RESID 24 (V): N 119.889 119.889 119.803 0.086 RESID 24 (V): HA 3.397 3.397 3.614 -0.217 RESID 24 (V): C 176.753 176.753 178.211 -1.458 RESID 24 (V): CA 66.911 66.911 66.473 0.438 RESID 24 (V): CB 31.503 31.503 31.103 0.400 RESID 24 (V): H 7.552 7.552 7.768 -0.216 RESID 25 (E): N 118.433 118.433 118.370 0.063 RESID 25 (E): HA 3.833 3.833 3.843 -0.010 RESID 25 (E): C 178.718 178.718 178.767 -0.049 RESID 25 (E): CA 59.350 59.350 59.424 -0.074 RESID 25 (E): H 7.835 7.835 8.132 -0.297 RESID 26 (K): N 118.551 118.551 120.485 -1.934 RESID 26 (K): HA 3.927 3.927 3.953 -0.026 RESID 26 (K): C 179.198 179.198 179.002 0.196 RESID 26 (K): CA 59.769 59.769 59.521 0.248 RESID 26 (K): H 7.738 7.738 7.345 0.393 RESID 27 (E): N 119.788 119.788 118.509 1.279 RESID 27 (E): HA 4.383 4.383 4.129 0.254 RESID 27 (E): C 179.198 179.198 178.940 0.258 RESID 27 (E): CA 58.026 58.026 58.652 -0.626 RESID 27 (E): H 7.949 7.949 8.024 -0.075 RESID 28 (A): N 125.019 125.019 123.035 1.984 RESID 28 (A): HA 3.881 3.881 3.086 0.795 RESID 28 (A): C 178.490 178.490 179.196 -0.706 RESID 28 (A): CA 55.555 55.555 55.074 0.481 RESID 28 (A): CB 17.548 17.548 18.091 -0.543 RESID 28 (A): H 9.002 9.002 8.160 0.842 RESID 29 (R): N 117.640 117.640 117.504 0.136 RESID 29 (R): HA 3.831 3.831 4.050 -0.219 RESID 29 (R): C 178.170 178.170 178.488 -0.318 RESID 29 (R): CA 59.732 59.732 59.209 0.523 RESID 29 (R): H 8.058 8.058 7.740 0.318 RESID 30 (R): N 119.415 119.415 119.040 0.375 RESID 30 (R): HA 4.037 4.037 4.319 -0.282 RESID 30 (R): C 178.512 178.512 178.990 -0.478 RESID 30 (R): CA 59.379 59.379 58.345 1.034 RESID 30 (R): H 7.754 7.754 7.734 0.020 RESID 31 (T): N 116.437 116.437 116.192 0.245 RESID 31 (T): HA 3.715 3.715 3.966 -0.251 RESID 31 (T): C 175.771 175.771 176.273 -0.502 RESID 31 (T): CA 66.911 66.911 66.584 0.327 RESID 31 (T): H 8.150 8.150 8.109 0.041 RESID 32 (K): N 120.727 120.727 121.528 -0.801 RESID 32 (K): HA 3.967 3.967 4.071 -0.104 RESID 32 (K): C 179.472 179.472 179.326 0.146 RESID 32 (K): CA 60.056 60.056 60.142 -0.086 RESID 32 (K): H 8.268 8.268 7.577 0.691 RESID 33 (E): N 118.561 118.561 118.777 -0.216 RESID 33 (E): HA 3.956 3.956 3.955 0.001 RESID 33 (E): C 179.152 179.152 178.588 0.564 RESID 33 (E): CA 59.026 59.026 59.623 -0.597 RESID 33 (E): H 8.035 8.035 8.317 -0.282 RESID 34 (E): N 119.642 119.642 118.944 0.698 RESID 34 (E): HA 3.981 3.981 3.996 -0.015 RESID 34 (E): C 179.472 179.472 178.477 0.995 RESID 34 (E): CA 59.085 59.085 58.821 0.264 RESID 34 (E): H 8.138 8.138 7.823 0.315 RESID 35 (E): N 118.051 118.051 117.522 0.529 RESID 35 (E): HA 4.106 4.106 4.253 -0.147 RESID 35 (E): C 177.439 177.439 177.357 0.082 RESID 35 (E): CA 58.232 58.232 58.245 -0.013 RESID 35 (E): H 8.189 8.189 7.841 0.348 RESID 36 (C): N 113.376 113.376 117.466 -4.090 RESID 36 (C): HA 4.634 4.634 4.445 0.189 RESID 36 (C): C 174.332 174.332 174.878 -0.546 RESID 36 (C): CA 55.849 55.849 59.427 -3.578 RESID 36 (C): H 7.453 7.453 7.814 -0.361 RESID 37 (R): N 121.321 121.321 118.608 2.713 RESID 37 (R): HA 4.343 4.343 4.766 -0.423 RESID 37 (R): C 175.422 175.422 173.882 1.540 RESID 37 (R): CA 56.849 56.849 54.831 2.018 RESID 37 (R): H 7.596 7.596 7.798 -0.202 N HA C CA CB H RESID 3 (Y): -1.924 0.329 -1.418 -1.263 3.096 0.213 RESID 4 (T): -0.673 0.087 -0.498 0.225 1.104 0.118 RESID 5 (F): 0.510 -0.018 -1.130 -0.064 0.308 0.260 RESID 6 (R): -5.745 0.558 1.374 -0.760 ----- -0.089 RESID 7 (S): -3.087 -0.027 1.578 0.652 0.485 0.612 RESID 8 (E): 1.438 0.498 -0.176 -0.349 ----- 1.012 RESID 9 (C): -0.104 -0.135 -1.152 -0.782 ----- -0.311 RESID 10 (T): -5.158 0.107 -0.194 -0.334 ----- -0.044 RESID 11 (N): -1.606 0.377 0.105 0.165 0.169 -0.188 RESID 12 (K): 0.585 -0.219 0.740 2.104 ----- 0.128 RESID 13 (E): 0.301 0.654 -0.265 0.496 ----- 0.011 RESID 14 (F): 2.362 -0.002 -1.075 1.081 0.579 0.555 RESID 15 (T): -0.188 -0.235 0.459 0.426 -0.002 0.365 RESID 16 (V): 1.743 -0.002 1.116 0.109 -1.426 0.363 RESID 17 (C): -2.670 0.989 0.610 -2.818 12.124 0.353 RESID 18 (R): -4.870 0.129 ----- -0.083 ----- 0.068 RESID 19 (P): ----- -0.008 -0.622 1.285 ----- ----- RESID 20 (N): -5.156 0.105 ----- -0.271 -1.091 -0.507 RESID 21 (P): ----- 0.020 0.317 0.103 ----- ----- RESID 22 (E): 0.048 0.178 0.286 -0.471 ----- -0.087 RESID 23 (E): 0.188 0.067 0.363 -0.472 ----- 0.005 RESID 24 (V): 0.086 -0.217 -1.458 0.438 0.400 -0.216 RESID 25 (E): 0.063 -0.010 -0.049 -0.074 ----- -0.297 RESID 26 (K): -1.934 -0.026 0.196 0.248 ----- 0.393 RESID 27 (E): 1.279 0.254 0.258 -0.626 ----- -0.075 RESID 28 (A): 1.984 0.795 -0.706 0.481 -0.543 0.842 RESID 29 (R): 0.136 -0.219 -0.318 0.523 ----- 0.318 RESID 30 (R): 0.375 -0.282 -0.478 1.034 ----- 0.020 RESID 31 (T): 0.245 -0.251 -0.502 0.327 ----- 0.041 RESID 32 (K): -0.801 -0.104 0.146 -0.086 ----- 0.691 RESID 33 (E): -0.216 0.001 0.564 -0.597 ----- -0.282 RESID 34 (E): 0.698 -0.015 0.995 0.264 ----- 0.315 RESID 35 (E): 0.529 -0.147 0.082 -0.013 ----- 0.348 RESID 36 (C): -4.090 0.189 -0.546 -3.578 ----- -0.361 RESID 37 (R): 2.713 -0.423 1.540 2.018 ----- -0.202 DATA CS_STAT_INFO N RMS: 2.303 ppm Count: 34 Average Difference: 0.653 +/- 2.242 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 36 Average Difference: -0.102 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.804 ppm Count: 34 Average Difference: 0.026 +/- 0.816 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 36 Average Difference: 0.088 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 5.260 ppm Count: 13 Average Difference: -2.251 +/- 4.949 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 34 Average Difference: -0.142 +/- 0.358 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 120.932 -0.237 RESID 2 (C): HA 5.839 5.839 5.031 0.808 RESID 2 (C): C 173.350 173.350 174.147 -0.797 RESID 2 (C): CA 55.702 55.702 58.872 -3.170 RESID 2 (C): CB 41.876 41.876 29.118 12.758 RESID 2 (C): H 8.905 8.905 8.865 0.040 RESID 3 (Y): N 124.591 124.591 125.589 -0.998 RESID 3 (Y): HA 4.926 4.926 4.513 0.413 RESID 3 (Y): C 173.350 173.350 174.839 -1.489 RESID 3 (Y): CA 56.349 56.349 57.461 -1.112 RESID 3 (Y): CB 42.767 42.767 39.254 3.513 RESID 3 (Y): H 9.183 9.183 8.741 0.442 RESID 4 (T): N 123.822 123.822 124.853 -1.031 RESID 4 (T): HA 5.373 5.373 5.082 0.291 RESID 4 (T): C 172.619 172.619 173.661 -1.042 RESID 4 (T): CA 61.350 61.350 61.745 -0.395 RESID 4 (T): CB 70.674 70.674 69.381 1.293 RESID 4 (T): H 8.394 8.394 8.221 0.173 RESID 5 (F): N 123.217 123.217 123.547 -0.330 RESID 5 (F): HA 4.743 4.743 4.870 -0.127 RESID 5 (F): C 172.002 172.002 172.611 -0.609 RESID 5 (F): CA 55.525 55.525 55.889 -0.363 RESID 5 (F): CB 41.633 41.633 41.269 0.364 RESID 5 (F): H 8.702 8.702 8.334 0.368 RESID 6 (R): N 118.485 118.485 123.866 -5.381 RESID 6 (R): HA 5.057 5.057 4.795 0.262 RESID 6 (R): C 176.799 176.799 175.446 1.353 RESID 6 (R): CA 54.054 54.054 54.829 -0.775 RESID 6 (R): H 8.577 8.577 8.572 0.005 RESID 7 (S): N 117.444 117.444 120.242 -2.798 RESID 7 (S): HA 4.604 4.604 4.669 -0.065 RESID 7 (S): C 176.434 176.434 174.699 1.735 RESID 7 (S): CA 57.910 57.910 57.328 0.582 RESID 7 (S): CB 64.422 64.422 64.465 -0.043 RESID 7 (S): H 8.861 8.861 8.651 0.210 RESID 8 (E): N 129.341 129.341 127.729 1.612 RESID 8 (E): HA 4.599 4.599 4.154 0.445 RESID 8 (E): C 176.776 176.776 177.076 -0.300 RESID 8 (E): CA 58.350 58.350 58.726 -0.376 RESID 8 (E): H 9.939 9.939 9.214 0.725 RESID 9 (C): N 115.711 115.711 114.552 1.159 RESID 9 (C): HA 4.511 4.511 4.316 0.195 RESID 9 (C): C 175.040 175.040 176.293 -1.253 RESID 9 (C): CA 58.379 58.379 60.492 -2.112 RESID 9 (C): H 8.334 8.334 8.495 -0.161 RESID 10 (T): N 106.635 106.635 107.788 -1.153 RESID 10 (T): HA 4.482 4.482 4.364 0.118 RESID 10 (T): C 175.040 175.040 174.628 0.412 RESID 10 (T): CA 61.056 61.056 61.555 -0.499 RESID 10 (T): H 7.539 7.539 7.700 -0.161 RESID 11 (N): N 117.332 117.332 119.664 -2.332 RESID 11 (N): HA 4.609 4.609 4.280 0.329 RESID 11 (N): C 173.669 173.669 173.858 -0.189 RESID 11 (N): CA 54.525 54.525 54.446 0.079 RESID 11 (N): CB 38.237 38.237 38.200 0.036 RESID 11 (N): H 8.049 8.049 8.207 -0.158 RESID 12 (K): N 119.374 119.374 119.907 -0.533 RESID 12 (K): HA 4.205 4.205 4.359 -0.154 RESID 12 (K): C 174.697 174.697 174.311 0.386 RESID 12 (K): CA 56.348 56.348 54.358 1.990 RESID 12 (K): H 7.450 7.450 7.507 -0.057 RESID 13 (E): N 123.344 123.344 123.141 0.203 RESID 13 (E): HA 4.852 4.852 3.980 0.872 RESID 13 (E): C 174.743 174.743 175.112 -0.369 RESID 13 (E): CA 55.113 55.113 55.540 -0.427 RESID 13 (E): H 8.289 8.289 8.242 0.047 RESID 14 (F): N 122.157 122.157 119.942 2.215 RESID 14 (F): HA 4.626 4.626 4.574 0.051 RESID 14 (F): C 173.418 173.418 174.097 -0.679 RESID 14 (F): CA 56.673 56.673 56.230 0.443 RESID 14 (F): CB 42.920 42.920 42.913 0.007 RESID 14 (F): H 8.688 8.688 8.082 0.606 RESID 15 (T): N 116.232 116.232 117.730 -1.498 RESID 15 (T): HA 5.189 5.189 4.997 0.192 RESID 15 (T): C 174.058 174.058 173.372 0.686 RESID 15 (T): CA 62.145 62.145 61.637 0.508 RESID 15 (T): CB 71.370 71.370 70.894 0.476 RESID 15 (T): H 8.575 8.575 8.345 0.230 RESID 16 (V): N 126.975 126.975 126.131 0.844 RESID 16 (V): HA 4.515 4.515 4.525 -0.010 RESID 16 (V): C 174.697 174.697 174.017 0.680 RESID 16 (V): CA 60.839 60.839 60.836 0.003 RESID 16 (V): CB 35.133 35.133 35.342 -0.209 RESID 16 (V): H 9.277 9.277 8.601 0.676 RESID 17 (C): N 125.613 125.613 128.850 -3.237 RESID 17 (C): HA 5.925 5.925 4.756 1.169 RESID 17 (C): C 174.697 174.697 174.483 0.214 RESID 17 (C): CA 54.966 54.966 57.986 -3.020 RESID 17 (C): CB 38.222 38.222 24.965 13.257 RESID 17 (C): H 8.987 8.987 8.830 0.157 RESID 18 (R): N 122.294 122.294 125.586 -3.292 RESID 18 (R): HA 4.855 4.855 4.812 0.043 RESID 18 (R): CA 52.465 52.465 53.350 -0.885 RESID 18 (R): H 8.491 8.491 7.914 0.577 RESID 19 (P): HA 4.380 4.380 4.504 -0.124 RESID 19 (P): C 175.771 175.771 175.678 0.093 RESID 19 (P): CA 64.994 64.994 63.336 1.658 RESID 20 (N): N 112.393 112.393 115.795 -3.402 RESID 20 (N): HA 5.249 5.249 4.908 0.341 RESID 20 (N): CA 50.377 50.377 50.350 0.027 RESID 20 (N): CB 39.516 39.516 38.737 0.779 RESID 20 (N): H 7.214 7.214 7.591 -0.377 RESID 21 (P): HA 4.146 4.146 4.091 0.055 RESID 21 (P): C 178.467 178.467 178.310 0.157 RESID 21 (P): CA 65.270 65.270 65.528 -0.258 RESID 22 (E): N 119.049 119.049 116.458 2.591 RESID 22 (E): HA 4.109 4.109 4.012 0.097 RESID 22 (E): C 179.152 179.152 179.117 0.035 RESID 22 (E): CA 59.732 59.732 59.828 -0.096 RESID 22 (E): H 8.756 8.756 8.859 -0.103 RESID 23 (E): N 118.774 118.774 118.598 0.176 RESID 23 (E): HA 4.107 4.107 4.072 0.035 RESID 23 (E): C 179.403 179.403 178.604 0.799 RESID 23 (E): CA 58.614 58.614 58.869 -0.255 RESID 23 (E): H 7.863 7.863 7.754 0.109 RESID 24 (V): N 119.889 119.889 119.323 0.566 RESID 24 (V): HA 3.397 3.397 3.667 -0.270 RESID 24 (V): C 176.753 176.753 178.327 -1.574 RESID 24 (V): CA 66.911 66.911 66.477 0.434 RESID 24 (V): CB 31.503 31.503 31.243 0.260 RESID 24 (V): H 7.552 7.552 7.542 0.010 RESID 25 (E): N 118.433 118.433 118.501 -0.068 RESID 25 (E): HA 3.833 3.833 3.921 -0.088 RESID 25 (E): C 178.718 178.718 178.902 -0.184 RESID 25 (E): CA 59.350 59.350 59.167 0.183 RESID 25 (E): H 7.835 7.835 8.527 -0.692 RESID 26 (K): N 118.551 118.551 119.811 -1.260 RESID 26 (K): HA 3.927 3.927 3.982 -0.055 RESID 26 (K): C 179.198 179.198 179.067 0.131 RESID 26 (K): CA 59.769 59.769 59.690 0.079 RESID 26 (K): H 7.738 7.738 7.496 0.242 RESID 27 (E): N 119.788 119.788 118.575 1.213 RESID 27 (E): HA 4.383 4.383 4.091 0.292 RESID 27 (E): C 179.198 179.198 178.590 0.608 RESID 27 (E): CA 58.026 58.026 58.825 -0.799 RESID 27 (E): H 7.949 7.949 7.538 0.411 RESID 28 (A): N 125.019 125.019 122.668 2.351 RESID 28 (A): HA 3.881 3.881 3.494 0.387 RESID 28 (A): C 178.490 178.490 179.117 -0.627 RESID 28 (A): CA 55.555 55.555 55.115 0.440 RESID 28 (A): CB 17.548 17.548 18.190 -0.642 RESID 28 (A): H 9.002 9.002 8.477 0.525 RESID 29 (R): N 117.640 117.640 117.070 0.570 RESID 29 (R): HA 3.831 3.831 3.940 -0.109 RESID 29 (R): C 178.170 178.170 178.322 -0.152 RESID 29 (R): CA 59.732 59.732 58.989 0.743 RESID 29 (R): H 8.058 8.058 7.875 0.183 RESID 30 (R): N 119.415 119.415 119.095 0.320 RESID 30 (R): HA 4.037 4.037 4.282 -0.245 RESID 30 (R): C 178.512 178.512 178.751 -0.239 RESID 30 (R): CA 59.379 59.379 58.021 1.358 RESID 30 (R): H 7.754 7.754 7.554 0.200 RESID 31 (T): N 116.437 116.437 116.689 -0.252 RESID 31 (T): HA 3.715 3.715 3.897 -0.182 RESID 31 (T): C 175.771 175.771 176.287 -0.516 RESID 31 (T): CA 66.911 66.911 67.189 -0.278 RESID 31 (T): H 8.150 8.150 8.419 -0.269 RESID 32 (K): N 120.727 120.727 120.636 0.091 RESID 32 (K): HA 3.967 3.967 4.046 -0.079 RESID 32 (K): C 179.472 179.472 179.053 0.419 RESID 32 (K): CA 60.056 60.056 59.420 0.636 RESID 32 (K): H 8.268 8.268 7.899 0.369 RESID 33 (E): N 118.561 118.561 116.637 1.924 RESID 33 (E): HA 3.956 3.956 4.166 -0.210 RESID 33 (E): C 179.152 179.152 178.320 0.832 RESID 33 (E): CA 59.026 59.026 57.916 1.110 RESID 33 (E): H 8.035 8.035 7.657 0.378 RESID 34 (E): N 119.642 119.642 119.612 0.030 RESID 34 (E): HA 3.981 3.981 4.108 -0.127 RESID 34 (E): C 179.472 179.472 179.501 -0.029 RESID 34 (E): CA 59.085 59.085 58.911 0.174 RESID 34 (E): H 8.138 8.138 7.931 0.207 RESID 35 (E): N 118.051 118.051 119.133 -1.082 RESID 35 (E): HA 4.106 4.106 4.094 0.012 RESID 35 (E): C 177.439 177.439 176.861 0.578 RESID 35 (E): CA 58.232 58.232 59.207 -0.975 RESID 35 (E): H 8.189 8.189 8.075 0.114 RESID 36 (C): N 113.376 113.376 115.603 -2.227 RESID 36 (C): HA 4.634 4.634 4.662 -0.028 RESID 36 (C): C 174.332 174.332 174.057 0.275 RESID 36 (C): CA 55.849 55.849 57.119 -1.270 RESID 36 (C): H 7.453 7.453 7.185 0.268 RESID 37 (R): N 121.321 121.321 122.137 -0.816 RESID 37 (R): HA 4.343 4.343 4.531 -0.188 RESID 37 (R): C 175.422 175.422 174.270 1.152 RESID 37 (R): CA 56.849 56.849 55.647 1.202 RESID 37 (R): H 7.596 7.596 7.624 -0.028 N HA C CA CB H RESID 3 (Y): -0.998 0.413 -1.489 -1.112 3.513 0.442 RESID 4 (T): -1.031 0.291 -1.042 -0.395 1.293 0.173 RESID 5 (F): -0.330 -0.127 -0.609 -0.363 0.364 0.368 RESID 6 (R): -5.381 0.262 1.353 -0.775 ----- 0.005 RESID 7 (S): -2.798 -0.065 1.735 0.582 -0.043 0.210 RESID 8 (E): 1.612 0.445 -0.300 -0.376 ----- 0.725 RESID 9 (C): 1.159 0.195 -1.253 -2.112 ----- -0.161 RESID 10 (T): -1.153 0.118 0.412 -0.499 ----- -0.161 RESID 11 (N): -2.332 0.329 -0.189 0.079 0.036 -0.158 RESID 12 (K): -0.533 -0.154 0.386 1.990 ----- -0.057 RESID 13 (E): 0.203 0.872 -0.369 -0.427 ----- 0.047 RESID 14 (F): 2.215 0.051 -0.679 0.443 0.007 0.606 RESID 15 (T): -1.498 0.192 0.686 0.508 0.476 0.230 RESID 16 (V): 0.844 -0.010 0.680 0.003 -0.209 0.676 RESID 17 (C): -3.237 1.169 0.214 -3.020 13.257 0.157 RESID 18 (R): -3.292 0.043 ----- -0.885 ----- 0.577 RESID 19 (P): ----- -0.124 0.093 1.658 ----- ----- RESID 20 (N): -3.402 0.341 ----- 0.027 0.779 -0.377 RESID 21 (P): ----- 0.055 0.157 -0.258 ----- ----- RESID 22 (E): 2.591 0.097 0.035 -0.096 ----- -0.103 RESID 23 (E): 0.176 0.035 0.799 -0.255 ----- 0.109 RESID 24 (V): 0.566 -0.270 -1.574 0.434 0.260 0.010 RESID 25 (E): -0.068 -0.088 -0.184 0.183 ----- -0.692 RESID 26 (K): -1.260 -0.055 0.131 0.079 ----- 0.242 RESID 27 (E): 1.213 0.292 0.608 -0.799 ----- 0.411 RESID 28 (A): 2.351 0.387 -0.627 0.440 -0.642 0.525 RESID 29 (R): 0.570 -0.109 -0.152 0.743 ----- 0.183 RESID 30 (R): 0.320 -0.245 -0.239 1.358 ----- 0.200 RESID 31 (T): -0.252 -0.182 -0.516 -0.278 ----- -0.269 RESID 32 (K): 0.091 -0.079 0.419 0.636 ----- 0.369 RESID 33 (E): 1.924 -0.210 0.832 1.110 ----- 0.378 RESID 34 (E): 0.030 -0.127 -0.029 0.174 ----- 0.207 RESID 35 (E): -1.082 0.012 0.578 -0.975 ----- 0.114 RESID 36 (C): -2.227 -0.028 0.275 -1.270 ----- 0.268 RESID 37 (R): -0.816 -0.188 1.152 1.202 ----- -0.028 DATA CS_STAT_INFO N RMS: 1.859 ppm Count: 34 Average Difference: 0.472 +/- 1.825 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 36 Average Difference: -0.121 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.760 ppm Count: 34 Average Difference: -0.015 +/- 0.772 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 36 Average Difference: 0.151 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 5.218 ppm Count: 13 Average Difference: -2.450 +/- 4.796 ppm DATA CS_STAT_INFO HN RMS: 0.341 ppm Count: 34 Average Difference: -0.155 +/- 0.308 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 121.602 -0.907 RESID 2 (C): HA 5.839 5.839 4.315 1.524 RESID 2 (C): C 173.350 173.350 174.418 -1.068 RESID 2 (C): CA 55.702 55.702 59.212 -3.510 RESID 2 (C): CB 41.876 41.876 25.503 16.373 RESID 2 (C): H 8.905 8.905 8.860 0.045 RESID 3 (Y): N 124.591 124.591 126.742 -2.151 RESID 3 (Y): HA 4.926 4.926 4.377 0.549 RESID 3 (Y): C 173.350 173.350 175.095 -1.745 RESID 3 (Y): CA 56.349 56.349 58.197 -1.848 RESID 3 (Y): CB 42.767 42.767 39.755 3.012 RESID 3 (Y): H 9.183 9.183 8.668 0.515 RESID 4 (T): N 123.822 123.822 125.289 -1.467 RESID 4 (T): HA 5.373 5.373 5.051 0.322 RESID 4 (T): C 172.619 172.619 173.820 -1.201 RESID 4 (T): CA 61.350 61.350 62.287 -0.937 RESID 4 (T): CB 70.674 70.674 69.180 1.494 RESID 4 (T): H 8.394 8.394 8.074 0.320 RESID 5 (F): N 123.217 123.217 123.369 -0.152 RESID 5 (F): HA 4.743 4.743 4.852 -0.109 RESID 5 (F): C 172.002 172.002 173.233 -1.231 RESID 5 (F): CA 55.525 55.525 55.886 -0.361 RESID 5 (F): CB 41.633 41.633 41.778 -0.145 RESID 5 (F): H 8.702 8.702 8.547 0.155 RESID 6 (R): N 118.485 118.485 124.390 -5.905 RESID 6 (R): HA 5.057 5.057 4.666 0.391 RESID 6 (R): C 176.799 176.799 175.495 1.304 RESID 6 (R): CA 54.054 54.054 55.114 -1.060 RESID 6 (R): H 8.577 8.577 8.659 -0.082 RESID 7 (S): N 117.444 117.444 121.931 -4.487 RESID 7 (S): HA 4.604 4.604 4.561 0.043 RESID 7 (S): C 176.434 176.434 175.177 1.257 RESID 7 (S): CA 57.910 57.910 57.898 0.012 RESID 7 (S): CB 64.422 64.422 63.704 0.718 RESID 7 (S): H 8.861 8.861 8.821 0.040 RESID 8 (E): N 129.341 129.341 126.861 2.480 RESID 8 (E): HA 4.599 4.599 4.081 0.518 RESID 8 (E): C 176.776 176.776 176.845 -0.069 RESID 8 (E): CA 58.350 58.350 58.509 -0.159 RESID 8 (E): H 9.939 9.939 8.609 1.330 RESID 9 (C): N 115.711 115.711 118.131 -2.420 RESID 9 (C): HA 4.511 4.511 4.352 0.159 RESID 9 (C): C 175.040 175.040 175.669 -0.629 RESID 9 (C): CA 58.379 58.379 60.879 -2.500 RESID 9 (C): H 8.334 8.334 8.608 -0.274 RESID 10 (T): N 106.635 106.635 110.834 -4.199 RESID 10 (T): HA 4.482 4.482 4.440 0.042 RESID 10 (T): C 175.040 175.040 175.099 -0.059 RESID 10 (T): CA 61.056 61.056 61.776 -0.720 RESID 10 (T): H 7.539 7.539 7.856 -0.317 RESID 11 (N): N 117.332 117.332 117.828 -0.496 RESID 11 (N): HA 4.609 4.609 4.368 0.241 RESID 11 (N): C 173.669 173.669 174.396 -0.727 RESID 11 (N): CA 54.525 54.525 54.965 -0.440 RESID 11 (N): CB 38.237 38.237 37.652 0.585 RESID 11 (N): H 8.049 8.049 8.105 -0.056 RESID 12 (K): N 119.374 119.374 119.571 -0.197 RESID 12 (K): HA 4.205 4.205 4.010 0.195 RESID 12 (K): C 174.697 174.697 175.040 -0.343 RESID 12 (K): CA 56.348 56.348 55.788 0.560 RESID 12 (K): H 7.450 7.450 7.900 -0.450 RESID 13 (E): N 123.344 123.344 121.045 2.299 RESID 13 (E): HA 4.852 4.852 4.024 0.828 RESID 13 (E): C 174.743 174.743 175.478 -0.735 RESID 13 (E): CA 55.113 55.113 55.288 -0.175 RESID 13 (E): H 8.289 8.289 8.058 0.231 RESID 14 (F): N 122.157 122.157 120.444 1.713 RESID 14 (F): HA 4.626 4.626 4.572 0.054 RESID 14 (F): C 173.418 173.418 174.134 -0.716 RESID 14 (F): CA 56.673 56.673 56.455 0.218 RESID 14 (F): CB 42.920 42.920 42.076 0.844 RESID 14 (F): H 8.688 8.688 8.477 0.211 RESID 15 (T): N 116.232 116.232 115.652 0.580 RESID 15 (T): HA 5.189 5.189 5.077 0.112 RESID 15 (T): C 174.058 174.058 173.432 0.626 RESID 15 (T): CA 62.145 62.145 60.246 1.899 RESID 15 (T): CB 71.370 71.370 70.692 0.678 RESID 15 (T): H 8.575 8.575 8.377 0.198 RESID 16 (V): N 126.975 126.975 124.231 2.744 RESID 16 (V): HA 4.515 4.515 4.497 0.018 RESID 16 (V): C 174.697 174.697 174.076 0.621 RESID 16 (V): CA 60.839 60.839 61.228 -0.389 RESID 16 (V): CB 35.133 35.133 35.818 -0.685 RESID 16 (V): H 9.277 9.277 8.429 0.848 RESID 17 (C): N 125.613 125.613 129.396 -3.783 RESID 17 (C): HA 5.925 5.925 4.852 1.073 RESID 17 (C): C 174.697 174.697 174.255 0.442 RESID 17 (C): CA 54.966 54.966 58.816 -3.850 RESID 17 (C): CB 38.222 38.222 26.112 12.110 RESID 17 (C): H 8.987 8.987 8.783 0.204 RESID 18 (R): N 122.294 122.294 127.644 -5.350 RESID 18 (R): HA 4.855 4.855 4.851 0.004 RESID 18 (R): CA 52.465 52.465 52.918 -0.453 RESID 18 (R): H 8.491 8.491 8.422 0.069 RESID 19 (P): HA 4.380 4.380 4.354 0.026 RESID 19 (P): C 175.771 175.771 176.651 -0.880 RESID 19 (P): CA 64.994 64.994 64.041 0.953 RESID 20 (N): N 112.393 112.393 118.953 -6.560 RESID 20 (N): HA 5.249 5.249 5.123 0.126 RESID 20 (N): CA 50.377 50.377 50.338 0.039 RESID 20 (N): CB 39.516 39.516 38.463 1.053 RESID 20 (N): H 7.214 7.214 7.918 -0.704 RESID 21 (P): HA 4.146 4.146 4.046 0.100 RESID 21 (P): C 178.467 178.467 178.187 0.280 RESID 21 (P): CA 65.270 65.270 65.474 -0.204 RESID 22 (E): N 119.049 119.049 117.137 1.912 RESID 22 (E): HA 4.109 4.109 4.124 -0.015 RESID 22 (E): C 179.152 179.152 179.091 0.061 RESID 22 (E): CA 59.732 59.732 60.058 -0.326 RESID 22 (E): H 8.756 8.756 8.903 -0.147 RESID 23 (E): N 118.774 118.774 118.425 0.349 RESID 23 (E): HA 4.107 4.107 4.074 0.033 RESID 23 (E): C 179.403 179.403 179.098 0.305 RESID 23 (E): CA 58.614 58.614 58.996 -0.383 RESID 23 (E): H 7.863 7.863 7.575 0.288 RESID 24 (V): N 119.889 119.889 120.367 -0.478 RESID 24 (V): HA 3.397 3.397 3.596 -0.199 RESID 24 (V): C 176.753 176.753 177.857 -1.104 RESID 24 (V): CA 66.911 66.911 66.913 -0.002 RESID 24 (V): CB 31.503 31.503 31.402 0.101 RESID 24 (V): H 7.552 7.552 7.688 -0.136 RESID 25 (E): N 118.433 118.433 119.193 -0.760 RESID 25 (E): HA 3.833 3.833 3.760 0.072 RESID 25 (E): C 178.718 178.718 178.993 -0.275 RESID 25 (E): CA 59.350 59.350 59.742 -0.393 RESID 25 (E): H 7.835 7.835 8.162 -0.327 RESID 26 (K): N 118.551 118.551 119.326 -0.775 RESID 26 (K): HA 3.927 3.927 3.915 0.012 RESID 26 (K): C 179.198 179.198 179.355 -0.157 RESID 26 (K): CA 59.769 59.769 59.526 0.243 RESID 26 (K): H 7.738 7.738 7.385 0.353 RESID 27 (E): N 119.788 119.788 118.242 1.546 RESID 27 (E): HA 4.383 4.383 4.058 0.325 RESID 27 (E): C 179.198 179.198 178.813 0.385 RESID 27 (E): CA 58.026 58.026 58.919 -0.893 RESID 27 (E): H 7.949 7.949 7.575 0.374 RESID 28 (A): N 125.019 125.019 122.659 2.360 RESID 28 (A): HA 3.881 3.881 2.772 1.109 RESID 28 (A): C 178.490 178.490 178.986 -0.496 RESID 28 (A): CA 55.555 55.555 54.824 0.731 RESID 28 (A): CB 17.548 17.548 18.122 -0.574 RESID 28 (A): H 9.002 9.002 8.172 0.830 RESID 29 (R): N 117.640 117.640 117.303 0.337 RESID 29 (R): HA 3.831 3.831 3.985 -0.154 RESID 29 (R): C 178.170 178.170 178.566 -0.396 RESID 29 (R): CA 59.732 59.732 59.069 0.663 RESID 29 (R): H 8.058 8.058 7.903 0.155 RESID 30 (R): N 119.415 119.415 119.287 0.128 RESID 30 (R): HA 4.037 4.037 4.177 -0.140 RESID 30 (R): C 178.512 178.512 178.505 0.007 RESID 30 (R): CA 59.379 59.379 58.562 0.817 RESID 30 (R): H 7.754 7.754 7.511 0.243 RESID 31 (T): N 116.437 116.437 115.133 1.304 RESID 31 (T): HA 3.715 3.715 4.066 -0.351 RESID 31 (T): C 175.771 175.771 176.616 -0.845 RESID 31 (T): CA 66.911 66.911 66.075 0.836 RESID 31 (T): H 8.150 8.150 7.842 0.308 RESID 32 (K): N 120.727 120.727 120.763 -0.036 RESID 32 (K): HA 3.967 3.967 4.130 -0.163 RESID 32 (K): C 179.472 179.472 179.248 0.224 RESID 32 (K): CA 60.056 60.056 59.149 0.907 RESID 32 (K): H 8.268 8.268 7.548 0.720 RESID 33 (E): N 118.561 118.561 118.722 -0.161 RESID 33 (E): HA 3.956 3.956 4.151 -0.195 RESID 33 (E): C 179.152 179.152 178.988 0.164 RESID 33 (E): CA 59.026 59.026 58.873 0.153 RESID 33 (E): H 8.035 8.035 7.806 0.229 RESID 34 (E): N 119.642 119.642 119.221 0.421 RESID 34 (E): HA 3.981 3.981 4.014 -0.033 RESID 34 (E): C 179.472 179.472 178.848 0.624 RESID 34 (E): CA 59.085 59.085 59.488 -0.403 RESID 34 (E): H 8.138 8.138 8.315 -0.177 RESID 35 (E): N 118.051 118.051 116.708 1.343 RESID 35 (E): HA 4.106 4.106 4.255 -0.149 RESID 35 (E): C 177.439 177.439 176.968 0.471 RESID 35 (E): CA 58.232 58.232 58.065 0.167 RESID 35 (E): H 8.189 8.189 8.199 -0.010 RESID 36 (C): N 113.376 113.376 116.239 -2.863 RESID 36 (C): HA 4.634 4.634 4.514 0.120 RESID 36 (C): C 174.332 174.332 176.371 -2.039 RESID 36 (C): CA 55.849 55.849 58.962 -3.113 RESID 36 (C): H 7.453 7.453 7.396 0.057 RESID 37 (R): N 121.321 121.321 120.738 0.583 RESID 37 (R): HA 4.343 4.343 4.336 0.007 RESID 37 (R): C 175.422 175.422 176.320 -0.898 RESID 37 (R): CA 56.849 56.849 56.194 0.655 RESID 37 (R): H 7.596 7.596 8.110 -0.514 N HA C CA CB H RESID 3 (Y): -2.151 0.549 -1.745 -1.848 3.012 0.515 RESID 4 (T): -1.467 0.322 -1.201 -0.937 1.494 0.320 RESID 5 (F): -0.152 -0.109 -1.231 -0.361 -0.145 0.155 RESID 6 (R): -5.905 0.391 1.304 -1.060 ----- -0.082 RESID 7 (S): -4.487 0.043 1.257 0.012 0.718 0.040 RESID 8 (E): 2.480 0.518 -0.069 -0.159 ----- 1.330 RESID 9 (C): -2.420 0.159 -0.629 -2.500 ----- -0.274 RESID 10 (T): -4.199 0.042 -0.059 -0.720 ----- -0.317 RESID 11 (N): -0.496 0.241 -0.727 -0.440 0.585 -0.056 RESID 12 (K): -0.197 0.195 -0.343 0.560 ----- -0.450 RESID 13 (E): 2.299 0.828 -0.735 -0.175 ----- 0.231 RESID 14 (F): 1.713 0.054 -0.716 0.218 0.844 0.211 RESID 15 (T): 0.580 0.112 0.626 1.899 0.678 0.198 RESID 16 (V): 2.744 0.018 0.621 -0.389 -0.685 0.848 RESID 17 (C): -3.783 1.073 0.442 -3.850 12.110 0.204 RESID 18 (R): -5.350 0.004 ----- -0.453 ----- 0.069 RESID 19 (P): ----- 0.026 -0.880 0.953 ----- ----- RESID 20 (N): -6.560 0.126 ----- 0.039 1.053 -0.704 RESID 21 (P): ----- 0.100 0.280 -0.204 ----- ----- RESID 22 (E): 1.912 -0.015 0.061 -0.326 ----- -0.147 RESID 23 (E): 0.349 0.033 0.305 -0.383 ----- 0.288 RESID 24 (V): -0.478 -0.199 -1.104 -0.002 0.101 -0.136 RESID 25 (E): -0.760 0.072 -0.275 -0.393 ----- -0.327 RESID 26 (K): -0.775 0.012 -0.157 0.243 ----- 0.353 RESID 27 (E): 1.546 0.325 0.385 -0.893 ----- 0.374 RESID 28 (A): 2.360 1.109 -0.496 0.731 -0.574 0.830 RESID 29 (R): 0.337 -0.154 -0.396 0.663 ----- 0.155 RESID 30 (R): 0.128 -0.140 0.007 0.817 ----- 0.243 RESID 31 (T): 1.304 -0.351 -0.845 0.836 ----- 0.308 RESID 32 (K): -0.036 -0.163 0.224 0.907 ----- 0.720 RESID 33 (E): -0.161 -0.195 0.164 0.153 ----- 0.229 RESID 34 (E): 0.421 -0.033 0.624 -0.403 ----- -0.177 RESID 35 (E): 1.343 -0.149 0.471 0.167 ----- -0.010 RESID 36 (C): -2.863 0.120 -2.039 -3.113 ----- 0.057 RESID 37 (R): 0.583 0.007 -0.898 0.655 ----- -0.514 DATA CS_STAT_INFO N RMS: 2.544 ppm Count: 34 Average Difference: 0.678 +/- 2.489 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 36 Average Difference: -0.180 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.817 ppm Count: 34 Average Difference: 0.260 +/- 0.786 ppm DATA CS_STAT_INFO CA RMS: 1.288 ppm Count: 36 Average Difference: 0.368 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 5.751 ppm Count: 13 Average Difference: -2.736 +/- 5.265 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 34 Average Difference: -0.133 +/- 0.411 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 120.860 -0.165 RESID 2 (C): HA 5.839 5.839 4.754 1.085 RESID 2 (C): C 173.350 173.350 175.110 -1.760 RESID 2 (C): CA 55.702 55.702 58.271 -2.569 RESID 2 (C): CB 41.876 41.876 26.975 14.901 RESID 2 (C): H 8.905 8.905 8.719 0.186 RESID 3 (Y): N 124.591 124.591 126.683 -2.092 RESID 3 (Y): HA 4.926 4.926 4.470 0.456 RESID 3 (Y): C 173.350 173.350 174.660 -1.310 RESID 3 (Y): CA 56.349 56.349 58.268 -1.919 RESID 3 (Y): CB 42.767 42.767 38.842 3.925 RESID 3 (Y): H 9.183 9.183 9.001 0.182 RESID 4 (T): N 123.822 123.822 124.716 -0.894 RESID 4 (T): HA 5.373 5.373 5.188 0.185 RESID 4 (T): C 172.619 172.619 173.547 -0.928 RESID 4 (T): CA 61.350 61.350 61.836 -0.486 RESID 4 (T): CB 70.674 70.674 69.280 1.394 RESID 4 (T): H 8.394 8.394 8.081 0.313 RESID 5 (F): N 123.217 123.217 124.550 -1.333 RESID 5 (F): HA 4.743 4.743 4.892 -0.149 RESID 5 (F): C 172.002 172.002 173.661 -1.659 RESID 5 (F): CA 55.525 55.525 55.705 -0.179 RESID 5 (F): CB 41.633 41.633 42.040 -0.407 RESID 5 (F): H 8.702 8.702 8.579 0.123 RESID 6 (R): N 118.485 118.485 125.131 -6.646 RESID 6 (R): HA 5.057 5.057 4.808 0.249 RESID 6 (R): C 176.799 176.799 175.048 1.751 RESID 6 (R): CA 54.054 54.054 54.864 -0.810 RESID 6 (R): H 8.577 8.577 8.682 -0.105 RESID 7 (S): N 117.444 117.444 119.622 -2.178 RESID 7 (S): HA 4.604 4.604 4.715 -0.111 RESID 7 (S): C 176.434 176.434 175.164 1.270 RESID 7 (S): CA 57.910 57.910 57.118 0.792 RESID 7 (S): CB 64.422 64.422 65.096 -0.674 RESID 7 (S): H 8.861 8.861 8.497 0.364 RESID 8 (E): N 129.341 129.341 127.084 2.257 RESID 8 (E): HA 4.599 4.599 4.254 0.345 RESID 8 (E): C 176.776 176.776 177.787 -1.011 RESID 8 (E): CA 58.350 58.350 58.782 -0.432 RESID 8 (E): H 9.939 9.939 9.075 0.864 RESID 9 (C): N 115.711 115.711 117.816 -2.105 RESID 9 (C): HA 4.511 4.511 4.595 -0.084 RESID 9 (C): C 175.040 175.040 174.817 0.223 RESID 9 (C): CA 58.379 58.379 59.204 -0.825 RESID 9 (C): H 8.334 8.334 8.012 0.322 RESID 10 (T): N 106.635 106.635 112.800 -6.165 RESID 10 (T): HA 4.482 4.482 4.333 0.149 RESID 10 (T): C 175.040 175.040 174.672 0.368 RESID 10 (T): CA 61.056 61.056 62.494 -1.438 RESID 10 (T): H 7.539 7.539 7.842 -0.303 RESID 11 (N): N 117.332 117.332 118.968 -1.636 RESID 11 (N): HA 4.609 4.609 4.402 0.207 RESID 11 (N): C 173.669 173.669 174.075 -0.406 RESID 11 (N): CA 54.525 54.525 55.204 -0.679 RESID 11 (N): CB 38.237 38.237 37.593 0.644 RESID 11 (N): H 8.049 8.049 8.404 -0.355 RESID 12 (K): N 119.374 119.374 118.955 0.419 RESID 12 (K): HA 4.205 4.205 4.262 -0.057 RESID 12 (K): C 174.697 174.697 174.703 -0.006 RESID 12 (K): CA 56.348 56.348 55.563 0.785 RESID 12 (K): H 7.450 7.450 7.906 -0.456 RESID 13 (E): N 123.344 123.344 120.558 2.786 RESID 13 (E): HA 4.852 4.852 4.396 0.456 RESID 13 (E): C 174.743 174.743 175.431 -0.688 RESID 13 (E): CA 55.113 55.113 54.746 0.367 RESID 13 (E): H 8.289 8.289 8.145 0.144 RESID 14 (F): N 122.157 122.157 120.615 1.542 RESID 14 (F): HA 4.626 4.626 4.562 0.064 RESID 14 (F): C 173.418 173.418 174.725 -1.307 RESID 14 (F): CA 56.673 56.673 56.442 0.231 RESID 14 (F): CB 42.920 42.920 41.449 1.472 RESID 14 (F): H 8.688 8.688 8.319 0.369 RESID 15 (T): N 116.232 116.232 120.994 -4.762 RESID 15 (T): HA 5.189 5.189 4.814 0.375 RESID 15 (T): C 174.058 174.058 173.427 0.631 RESID 15 (T): CA 62.145 62.145 62.044 0.101 RESID 15 (T): CB 71.370 71.370 69.266 2.104 RESID 15 (T): H 8.575 8.575 8.490 0.085 RESID 16 (V): N 126.975 126.975 126.401 0.574 RESID 16 (V): HA 4.515 4.515 4.529 -0.014 RESID 16 (V): C 174.697 174.697 173.313 1.384 RESID 16 (V): CA 60.839 60.839 60.658 0.181 RESID 16 (V): CB 35.133 35.133 35.500 -0.367 RESID 16 (V): H 9.277 9.277 8.942 0.335 RESID 17 (C): N 125.613 125.613 126.584 -0.971 RESID 17 (C): HA 5.925 5.925 4.790 1.135 RESID 17 (C): C 174.697 174.697 173.695 1.002 RESID 17 (C): CA 54.966 54.966 58.154 -3.188 RESID 17 (C): CB 38.222 38.222 26.860 11.362 RESID 17 (C): H 8.987 8.987 8.663 0.324 RESID 18 (R): N 122.294 122.294 128.114 -5.820 RESID 18 (R): HA 4.855 4.855 4.674 0.181 RESID 18 (R): CA 52.465 52.465 53.397 -0.932 RESID 18 (R): H 8.491 8.491 8.116 0.375 RESID 19 (P): HA 4.380 4.380 4.319 0.061 RESID 19 (P): C 175.771 175.771 176.139 -0.368 RESID 19 (P): CA 64.994 64.994 63.662 1.332 RESID 20 (N): N 112.393 112.393 115.234 -2.841 RESID 20 (N): HA 5.249 5.249 4.919 0.330 RESID 20 (N): CA 50.377 50.377 50.359 0.018 RESID 20 (N): CB 39.516 39.516 39.674 -0.158 RESID 20 (N): H 7.214 7.214 7.664 -0.450 RESID 21 (P): HA 4.146 4.146 4.278 -0.132 RESID 21 (P): C 178.467 178.467 177.961 0.506 RESID 21 (P): CA 65.270 65.270 64.920 0.350 RESID 22 (E): N 119.049 119.049 117.145 1.904 RESID 22 (E): HA 4.109 4.109 4.064 0.045 RESID 22 (E): C 179.152 179.152 179.074 0.078 RESID 22 (E): CA 59.732 59.732 59.583 0.149 RESID 22 (E): H 8.756 8.756 8.930 -0.174 RESID 23 (E): N 118.774 118.774 119.215 -0.441 RESID 23 (E): HA 4.107 4.107 4.155 -0.048 RESID 23 (E): C 179.403 179.403 178.858 0.545 RESID 23 (E): CA 58.614 58.614 58.515 0.099 RESID 23 (E): H 7.863 7.863 7.694 0.169 RESID 24 (V): N 119.889 119.889 120.420 -0.531 RESID 24 (V): HA 3.397 3.397 3.571 -0.174 RESID 24 (V): C 176.753 176.753 177.896 -1.143 RESID 24 (V): CA 66.911 66.911 66.670 0.241 RESID 24 (V): CB 31.503 31.503 31.181 0.322 RESID 24 (V): H 7.552 7.552 7.278 0.274 RESID 25 (E): N 118.433 118.433 118.733 -0.300 RESID 25 (E): HA 3.833 3.833 3.879 -0.046 RESID 25 (E): C 178.718 178.718 178.912 -0.194 RESID 25 (E): CA 59.350 59.350 59.283 0.067 RESID 25 (E): H 7.835 7.835 7.993 -0.158 RESID 26 (K): N 118.551 118.551 119.568 -1.017 RESID 26 (K): HA 3.927 3.927 4.025 -0.098 RESID 26 (K): C 179.198 179.198 178.626 0.572 RESID 26 (K): CA 59.769 59.769 59.170 0.599 RESID 26 (K): H 7.738 7.738 7.488 0.250 RESID 27 (E): N 119.788 119.788 119.388 0.400 RESID 27 (E): HA 4.383 4.383 3.958 0.425 RESID 27 (E): C 179.198 179.198 178.879 0.319 RESID 27 (E): CA 58.026 58.026 59.273 -1.248 RESID 27 (E): H 7.949 7.949 7.842 0.107 RESID 28 (A): N 125.019 125.019 120.835 4.184 RESID 28 (A): HA 3.881 3.881 3.156 0.725 RESID 28 (A): C 178.490 178.490 179.119 -0.629 RESID 28 (A): CA 55.555 55.555 55.027 0.528 RESID 28 (A): CB 17.548 17.548 18.058 -0.510 RESID 28 (A): H 9.002 9.002 8.318 0.684 RESID 29 (R): N 117.640 117.640 117.627 0.013 RESID 29 (R): HA 3.831 3.831 3.963 -0.132 RESID 29 (R): C 178.170 178.170 178.631 -0.461 RESID 29 (R): CA 59.732 59.732 58.994 0.738 RESID 29 (R): H 8.058 8.058 7.488 0.570 RESID 30 (R): N 119.415 119.415 118.978 0.437 RESID 30 (R): HA 4.037 4.037 4.421 -0.384 RESID 30 (R): C 178.512 178.512 178.859 -0.347 RESID 30 (R): CA 59.379 59.379 58.047 1.332 RESID 30 (R): H 7.754 7.754 8.234 -0.480 RESID 31 (T): N 116.437 116.437 115.924 0.513 RESID 31 (T): HA 3.715 3.715 4.104 -0.389 RESID 31 (T): C 175.771 175.771 176.475 -0.704 RESID 31 (T): CA 66.911 66.911 66.341 0.570 RESID 31 (T): H 8.150 8.150 8.022 0.128 RESID 32 (K): N 120.727 120.727 120.284 0.443 RESID 32 (K): HA 3.967 3.967 4.082 -0.115 RESID 32 (K): C 179.472 179.472 179.396 0.076 RESID 32 (K): CA 60.056 60.056 58.766 1.290 RESID 32 (K): H 8.268 8.268 7.558 0.710 RESID 33 (E): N 118.561 118.561 118.911 -0.350 RESID 33 (E): HA 3.956 3.956 4.105 -0.149 RESID 33 (E): C 179.152 179.152 178.839 0.313 RESID 33 (E): CA 59.026 59.026 59.119 -0.093 RESID 33 (E): H 8.035 8.035 8.055 -0.020 RESID 34 (E): N 119.642 119.642 117.782 1.860 RESID 34 (E): HA 3.981 3.981 4.141 -0.160 RESID 34 (E): C 179.472 179.472 178.192 1.280 RESID 34 (E): CA 59.085 59.085 58.609 0.476 RESID 34 (E): H 8.138 8.138 7.947 0.191 RESID 35 (E): N 118.051 118.051 117.386 0.665 RESID 35 (E): HA 4.106 4.106 4.332 -0.226 RESID 35 (E): C 177.439 177.439 177.484 -0.045 RESID 35 (E): CA 58.232 58.232 57.558 0.674 RESID 35 (E): H 8.189 8.189 7.926 0.263 RESID 36 (C): N 113.376 113.376 117.345 -3.969 RESID 36 (C): HA 4.634 4.634 4.784 -0.150 RESID 36 (C): C 174.332 174.332 175.459 -1.127 RESID 36 (C): CA 55.849 55.849 57.906 -2.057 RESID 36 (C): H 7.453 7.453 7.678 -0.225 RESID 37 (R): N 121.321 121.321 119.925 1.396 RESID 37 (R): HA 4.343 4.343 4.212 0.131 RESID 37 (R): C 175.422 175.422 176.050 -0.628 RESID 37 (R): CA 56.849 56.849 57.297 -0.448 RESID 37 (R): H 7.596 7.596 8.232 -0.636 N HA C CA CB H RESID 3 (Y): -2.092 0.456 -1.310 -1.919 3.925 0.182 RESID 4 (T): -0.894 0.185 -0.928 -0.486 1.394 0.313 RESID 5 (F): -1.333 -0.149 -1.659 -0.179 -0.407 0.123 RESID 6 (R): -6.646 0.249 1.751 -0.810 ----- -0.105 RESID 7 (S): -2.178 -0.111 1.270 0.792 -0.674 0.364 RESID 8 (E): 2.257 0.345 -1.011 -0.432 ----- 0.864 RESID 9 (C): -2.105 -0.084 0.223 -0.825 ----- 0.322 RESID 10 (T): -6.165 0.149 0.368 -1.438 ----- -0.303 RESID 11 (N): -1.636 0.207 -0.406 -0.679 0.644 -0.355 RESID 12 (K): 0.419 -0.057 -0.006 0.785 ----- -0.456 RESID 13 (E): 2.786 0.456 -0.688 0.367 ----- 0.144 RESID 14 (F): 1.542 0.064 -1.307 0.231 1.472 0.369 RESID 15 (T): -4.762 0.375 0.631 0.101 2.104 0.085 RESID 16 (V): 0.574 -0.014 1.384 0.181 -0.367 0.335 RESID 17 (C): -0.971 1.135 1.002 -3.188 11.362 0.324 RESID 18 (R): -5.820 0.181 ----- -0.932 ----- 0.375 RESID 19 (P): ----- 0.061 -0.368 1.332 ----- ----- RESID 20 (N): -2.841 0.330 ----- 0.018 -0.158 -0.450 RESID 21 (P): ----- -0.132 0.506 0.350 ----- ----- RESID 22 (E): 1.904 0.045 0.078 0.149 ----- -0.174 RESID 23 (E): -0.441 -0.048 0.545 0.099 ----- 0.169 RESID 24 (V): -0.531 -0.174 -1.143 0.241 0.322 0.274 RESID 25 (E): -0.300 -0.046 -0.194 0.067 ----- -0.158 RESID 26 (K): -1.017 -0.098 0.572 0.599 ----- 0.250 RESID 27 (E): 0.400 0.425 0.319 -1.248 ----- 0.107 RESID 28 (A): 4.184 0.725 -0.629 0.528 -0.510 0.684 RESID 29 (R): 0.013 -0.132 -0.461 0.738 ----- 0.570 RESID 30 (R): 0.437 -0.384 -0.347 1.332 ----- -0.480 RESID 31 (T): 0.513 -0.389 -0.704 0.570 ----- 0.128 RESID 32 (K): 0.443 -0.115 0.076 1.290 ----- 0.710 RESID 33 (E): -0.350 -0.149 0.313 -0.093 ----- -0.020 RESID 34 (E): 1.860 -0.160 1.280 0.476 ----- 0.191 RESID 35 (E): 0.665 -0.226 -0.045 0.674 ----- 0.263 RESID 36 (C): -3.969 -0.150 -1.127 -2.057 ----- -0.225 RESID 37 (R): 1.396 0.131 -0.628 -0.448 ----- -0.636 DATA CS_STAT_INFO N RMS: 2.587 ppm Count: 34 Average Difference: 0.730 +/- 2.519 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 36 Average Difference: -0.111 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.892 ppm Count: 34 Average Difference: 0.130 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 1.064 ppm Count: 36 Average Difference: 0.177 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 5.383 ppm Count: 13 Average Difference: -2.616 +/- 4.896 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 34 Average Difference: -0.117 +/- 0.357 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 120.502 0.193 RESID 2 (C): HA 5.839 5.839 4.268 1.571 RESID 2 (C): C 173.350 173.350 173.935 -0.585 RESID 2 (C): CA 55.702 55.702 59.305 -3.603 RESID 2 (C): CB 41.876 41.876 27.024 14.851 RESID 2 (C): H 8.905 8.905 8.711 0.194 RESID 3 (Y): N 124.591 124.591 124.481 0.110 RESID 3 (Y): HA 4.926 4.926 4.848 0.078 RESID 3 (Y): C 173.350 173.350 174.472 -1.122 RESID 3 (Y): CA 56.349 56.349 57.785 -1.436 RESID 3 (Y): CB 42.767 42.767 40.437 2.330 RESID 3 (Y): H 9.183 9.183 8.561 0.622 RESID 4 (T): N 123.822 123.822 124.157 -0.335 RESID 4 (T): HA 5.373 5.373 5.435 -0.062 RESID 4 (T): C 172.619 172.619 173.893 -1.274 RESID 4 (T): CA 61.350 61.350 62.184 -0.834 RESID 4 (T): CB 70.674 70.674 69.230 1.444 RESID 4 (T): H 8.394 8.394 8.340 0.054 RESID 5 (F): N 123.217 123.217 124.829 -1.612 RESID 5 (F): HA 4.743 4.743 4.974 -0.231 RESID 5 (F): C 172.002 172.002 173.217 -1.215 RESID 5 (F): CA 55.525 55.525 55.608 -0.083 RESID 5 (F): CB 41.633 41.633 41.432 0.201 RESID 5 (F): H 8.702 8.702 8.812 -0.110 RESID 6 (R): N 118.485 118.485 122.760 -4.275 RESID 6 (R): HA 5.057 5.057 4.961 0.096 RESID 6 (R): C 176.799 176.799 175.537 1.262 RESID 6 (R): CA 54.054 54.054 54.915 -0.861 RESID 6 (R): H 8.577 8.577 8.597 -0.020 RESID 7 (S): N 117.444 117.444 120.425 -2.981 RESID 7 (S): HA 4.604 4.604 4.896 -0.292 RESID 7 (S): C 176.434 176.434 174.935 1.499 RESID 7 (S): CA 57.910 57.910 56.697 1.213 RESID 7 (S): CB 64.422 64.422 64.037 0.385 RESID 7 (S): H 8.861 8.861 9.007 -0.146 RESID 8 (E): N 129.341 129.341 126.909 2.432 RESID 8 (E): HA 4.599 4.599 4.179 0.420 RESID 8 (E): C 176.776 176.776 176.788 -0.012 RESID 8 (E): CA 58.350 58.350 58.300 0.050 RESID 8 (E): H 9.939 9.939 9.052 0.887 RESID 9 (C): N 115.711 115.711 117.684 -1.973 RESID 9 (C): HA 4.511 4.511 4.471 0.040 RESID 9 (C): C 175.040 175.040 176.147 -1.107 RESID 9 (C): CA 58.379 58.379 60.139 -1.760 RESID 9 (C): H 8.334 8.334 8.406 -0.072 RESID 10 (T): N 106.635 106.635 113.134 -6.499 RESID 10 (T): HA 4.482 4.482 4.377 0.105 RESID 10 (T): C 175.040 175.040 174.669 0.371 RESID 10 (T): CA 61.056 61.056 62.462 -1.406 RESID 10 (T): H 7.539 7.539 7.750 -0.211 RESID 11 (N): N 117.332 117.332 119.209 -1.877 RESID 11 (N): HA 4.609 4.609 4.365 0.244 RESID 11 (N): C 173.669 173.669 173.796 -0.127 RESID 11 (N): CA 54.525 54.525 54.679 -0.154 RESID 11 (N): CB 38.237 38.237 37.744 0.493 RESID 11 (N): H 8.049 8.049 8.125 -0.076 RESID 12 (K): N 119.374 119.374 119.180 0.194 RESID 12 (K): HA 4.205 4.205 4.365 -0.160 RESID 12 (K): C 174.697 174.697 174.401 0.296 RESID 12 (K): CA 56.348 56.348 53.829 2.519 RESID 12 (K): H 7.450 7.450 7.657 -0.207 RESID 13 (E): N 123.344 123.344 122.621 0.723 RESID 13 (E): HA 4.852 4.852 4.673 0.179 RESID 13 (E): C 174.743 174.743 174.748 -0.005 RESID 13 (E): CA 55.113 55.113 54.379 0.734 RESID 13 (E): H 8.289 8.289 8.102 0.187 RESID 14 (F): N 122.157 122.157 122.874 -0.717 RESID 14 (F): HA 4.626 4.626 4.622 0.004 RESID 14 (F): C 173.418 173.418 174.532 -1.114 RESID 14 (F): CA 56.673 56.673 56.544 0.129 RESID 14 (F): CB 42.920 42.920 41.631 1.289 RESID 14 (F): H 8.688 8.688 8.632 0.056 RESID 15 (T): N 116.232 116.232 119.106 -2.874 RESID 15 (T): HA 5.189 5.189 5.275 -0.086 RESID 15 (T): C 174.058 174.058 173.248 0.810 RESID 15 (T): CA 62.145 62.145 61.618 0.527 RESID 15 (T): CB 71.370 71.370 70.442 0.928 RESID 15 (T): H 8.575 8.575 8.486 0.089 RESID 16 (V): N 126.975 126.975 126.391 0.584 RESID 16 (V): HA 4.515 4.515 4.509 0.006 RESID 16 (V): C 174.697 174.697 173.636 1.061 RESID 16 (V): CA 60.839 60.839 60.204 0.635 RESID 16 (V): CB 35.133 35.133 35.187 -0.054 RESID 16 (V): H 9.277 9.277 8.414 0.863 RESID 17 (C): N 125.613 125.613 127.861 -2.248 RESID 17 (C): HA 5.925 5.925 4.769 1.156 RESID 17 (C): C 174.697 174.697 174.182 0.515 RESID 17 (C): CA 54.966 54.966 58.367 -3.401 RESID 17 (C): CB 38.222 38.222 27.180 11.043 RESID 17 (C): H 8.987 8.987 8.603 0.384 RESID 18 (R): N 122.294 122.294 127.622 -5.328 RESID 18 (R): HA 4.855 4.855 4.621 0.234 RESID 18 (R): CA 52.465 52.465 53.479 -1.014 RESID 18 (R): H 8.491 8.491 8.449 0.042 RESID 19 (P): HA 4.380 4.380 4.423 -0.043 RESID 19 (P): C 175.771 175.771 175.765 0.006 RESID 19 (P): CA 64.994 64.994 63.924 1.070 RESID 20 (N): N 112.393 112.393 115.070 -2.677 RESID 20 (N): HA 5.249 5.249 4.923 0.327 RESID 20 (N): CA 50.377 50.377 50.594 -0.217 RESID 20 (N): CB 39.516 39.516 38.568 0.948 RESID 20 (N): H 7.214 7.214 7.862 -0.648 RESID 21 (P): HA 4.146 4.146 4.173 -0.027 RESID 21 (P): C 178.467 178.467 177.967 0.500 RESID 21 (P): CA 65.270 65.270 64.703 0.567 RESID 22 (E): N 119.049 119.049 119.711 -0.662 RESID 22 (E): HA 4.109 4.109 4.000 0.109 RESID 22 (E): C 179.152 179.152 178.744 0.408 RESID 22 (E): CA 59.732 59.732 59.553 0.179 RESID 22 (E): H 8.756 8.756 8.800 -0.044 RESID 23 (E): N 118.774 118.774 118.597 0.177 RESID 23 (E): HA 4.107 4.107 3.993 0.114 RESID 23 (E): C 179.403 179.403 178.922 0.481 RESID 23 (E): CA 58.614 58.614 59.088 -0.474 RESID 23 (E): H 7.863 7.863 8.032 -0.169 RESID 24 (V): N 119.889 119.889 119.631 0.258 RESID 24 (V): HA 3.397 3.397 3.480 -0.083 RESID 24 (V): C 176.753 176.753 177.886 -1.133 RESID 24 (V): CA 66.911 66.911 66.369 0.542 RESID 24 (V): CB 31.503 31.503 31.192 0.311 RESID 24 (V): H 7.552 7.552 7.170 0.382 RESID 25 (E): N 118.433 118.433 119.064 -0.631 RESID 25 (E): HA 3.833 3.833 3.770 0.063 RESID 25 (E): C 178.718 178.718 179.139 -0.421 RESID 25 (E): CA 59.350 59.350 58.994 0.356 RESID 25 (E): H 7.835 7.835 7.729 0.106 RESID 26 (K): N 118.551 118.551 119.193 -0.642 RESID 26 (K): HA 3.927 3.927 3.985 -0.058 RESID 26 (K): C 179.198 179.198 179.373 -0.175 RESID 26 (K): CA 59.769 59.769 58.908 0.861 RESID 26 (K): H 7.738 7.738 7.340 0.398 RESID 27 (E): N 119.788 119.788 118.550 1.238 RESID 27 (E): HA 4.383 4.383 4.130 0.253 RESID 27 (E): C 179.198 179.198 178.954 0.244 RESID 27 (E): CA 58.026 58.026 58.721 -0.695 RESID 27 (E): H 7.949 7.949 7.730 0.219 RESID 28 (A): N 125.019 125.019 122.824 2.195 RESID 28 (A): HA 3.881 3.881 3.877 0.004 RESID 28 (A): C 178.490 178.490 179.041 -0.551 RESID 28 (A): CA 55.555 55.555 55.190 0.365 RESID 28 (A): CB 17.548 17.548 18.067 -0.519 RESID 28 (A): H 9.002 9.002 8.463 0.539 RESID 29 (R): N 117.640 117.640 116.949 0.691 RESID 29 (R): HA 3.831 3.831 3.978 -0.147 RESID 29 (R): C 178.170 178.170 178.326 -0.156 RESID 29 (R): CA 59.732 59.732 58.900 0.832 RESID 29 (R): H 8.058 8.058 7.746 0.312 RESID 30 (R): N 119.415 119.415 119.331 0.084 RESID 30 (R): HA 4.037 4.037 4.194 -0.157 RESID 30 (R): C 178.512 178.512 178.501 0.011 RESID 30 (R): CA 59.379 59.379 58.205 1.174 RESID 30 (R): H 7.754 7.754 7.515 0.239 RESID 31 (T): N 116.437 116.437 116.099 0.338 RESID 31 (T): HA 3.715 3.715 3.889 -0.174 RESID 31 (T): C 175.771 175.771 176.363 -0.592 RESID 31 (T): CA 66.911 66.911 66.516 0.395 RESID 31 (T): H 8.150 8.150 8.306 -0.156 RESID 32 (K): N 120.727 120.727 120.077 0.650 RESID 32 (K): HA 3.967 3.967 4.048 -0.081 RESID 32 (K): C 179.472 179.472 179.262 0.210 RESID 32 (K): CA 60.056 60.056 59.084 0.972 RESID 32 (K): H 8.268 8.268 7.927 0.341 RESID 33 (E): N 118.561 118.561 118.622 -0.061 RESID 33 (E): HA 3.956 3.956 4.064 -0.108 RESID 33 (E): C 179.152 179.152 178.768 0.384 RESID 33 (E): CA 59.026 59.026 58.912 0.114 RESID 33 (E): H 8.035 8.035 7.591 0.444 RESID 34 (E): N 119.642 119.642 117.358 2.284 RESID 34 (E): HA 3.981 3.981 4.089 -0.108 RESID 34 (E): C 179.472 179.472 178.504 0.968 RESID 34 (E): CA 59.085 59.085 58.304 0.781 RESID 34 (E): H 8.138 8.138 8.181 -0.043 RESID 35 (E): N 118.051 118.051 116.546 1.505 RESID 35 (E): HA 4.106 4.106 4.323 -0.217 RESID 35 (E): C 177.439 177.439 176.958 0.481 RESID 35 (E): CA 58.232 58.232 57.406 0.826 RESID 35 (E): H 8.189 8.189 7.838 0.351 RESID 36 (C): N 113.376 113.376 117.516 -4.140 RESID 36 (C): HA 4.634 4.634 4.542 0.092 RESID 36 (C): C 174.332 174.332 174.859 -0.527 RESID 36 (C): CA 55.849 55.849 58.998 -3.149 RESID 36 (C): H 7.453 7.453 7.500 -0.047 RESID 37 (R): N 121.321 121.321 119.226 2.095 RESID 37 (R): HA 4.343 4.343 4.752 -0.409 RESID 37 (R): C 175.422 175.422 173.842 1.580 RESID 37 (R): CA 56.849 56.849 54.658 2.191 RESID 37 (R): H 7.596 7.596 7.410 0.186 N HA C CA CB H RESID 3 (Y): 0.110 0.078 -1.122 -1.436 2.330 0.622 RESID 4 (T): -0.335 -0.062 -1.274 -0.834 1.444 0.054 RESID 5 (F): -1.612 -0.231 -1.215 -0.083 0.201 -0.110 RESID 6 (R): -4.275 0.096 1.262 -0.861 ----- -0.020 RESID 7 (S): -2.981 -0.292 1.499 1.213 0.385 -0.146 RESID 8 (E): 2.432 0.420 -0.012 0.050 ----- 0.887 RESID 9 (C): -1.973 0.040 -1.107 -1.760 ----- -0.072 RESID 10 (T): -6.499 0.105 0.371 -1.406 ----- -0.211 RESID 11 (N): -1.877 0.244 -0.127 -0.154 0.493 -0.076 RESID 12 (K): 0.194 -0.160 0.296 2.519 ----- -0.207 RESID 13 (E): 0.723 0.179 -0.005 0.734 ----- 0.187 RESID 14 (F): -0.717 0.004 -1.114 0.129 1.289 0.056 RESID 15 (T): -2.874 -0.086 0.810 0.527 0.928 0.089 RESID 16 (V): 0.584 0.006 1.061 0.635 -0.054 0.863 RESID 17 (C): -2.248 1.156 0.515 -3.401 11.043 0.384 RESID 18 (R): -5.328 0.234 ----- -1.014 ----- 0.042 RESID 19 (P): ----- -0.043 0.006 1.070 ----- ----- RESID 20 (N): -2.677 0.327 ----- -0.217 0.948 -0.648 RESID 21 (P): ----- -0.027 0.500 0.567 ----- ----- RESID 22 (E): -0.662 0.109 0.408 0.179 ----- -0.044 RESID 23 (E): 0.177 0.114 0.481 -0.474 ----- -0.169 RESID 24 (V): 0.258 -0.083 -1.133 0.542 0.311 0.382 RESID 25 (E): -0.631 0.063 -0.421 0.356 ----- 0.106 RESID 26 (K): -0.642 -0.058 -0.175 0.861 ----- 0.398 RESID 27 (E): 1.238 0.253 0.244 -0.695 ----- 0.219 RESID 28 (A): 2.195 0.004 -0.551 0.365 -0.519 0.539 RESID 29 (R): 0.691 -0.147 -0.156 0.832 ----- 0.312 RESID 30 (R): 0.084 -0.157 0.011 1.174 ----- 0.239 RESID 31 (T): 0.338 -0.174 -0.592 0.395 ----- -0.156 RESID 32 (K): 0.650 -0.081 0.210 0.972 ----- 0.341 RESID 33 (E): -0.061 -0.108 0.384 0.114 ----- 0.444 RESID 34 (E): 2.284 -0.108 0.968 0.781 ----- -0.043 RESID 35 (E): 1.505 -0.217 0.481 0.826 ----- 0.351 RESID 36 (C): -4.140 0.092 -0.527 -3.149 ----- -0.047 RESID 37 (R): 2.095 -0.409 1.580 2.191 ----- 0.186 DATA CS_STAT_INFO N RMS: 2.259 ppm Count: 34 Average Difference: 0.699 +/- 2.180 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 36 Average Difference: -0.074 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.773 ppm Count: 34 Average Difference: -0.029 +/- 0.784 ppm DATA CS_STAT_INFO CA RMS: 1.354 ppm Count: 36 Average Difference: 0.057 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 5.220 ppm Count: 13 Average Difference: -2.588 +/- 4.718 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 34 Average Difference: -0.145 +/- 0.317 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 119.233 1.462 RESID 2 (C): HA 5.839 5.839 5.010 0.829 RESID 2 (C): C 173.350 173.350 173.367 -0.017 RESID 2 (C): CA 55.702 55.702 58.698 -2.996 RESID 2 (C): CB 41.876 41.876 29.749 12.127 RESID 2 (C): H 8.905 8.905 8.543 0.362 RESID 3 (Y): N 124.591 124.591 124.336 0.255 RESID 3 (Y): HA 4.926 4.926 4.654 0.272 RESID 3 (Y): C 173.350 173.350 174.555 -1.205 RESID 3 (Y): CA 56.349 56.349 57.768 -1.419 RESID 3 (Y): CB 42.767 42.767 40.013 2.754 RESID 3 (Y): H 9.183 9.183 8.927 0.256 RESID 4 (T): N 123.822 123.822 124.380 -0.558 RESID 4 (T): HA 5.373 5.373 5.274 0.099 RESID 4 (T): C 172.619 172.619 173.464 -0.845 RESID 4 (T): CA 61.350 61.350 61.276 0.074 RESID 4 (T): CB 70.674 70.674 69.374 1.300 RESID 4 (T): H 8.394 8.394 8.388 0.006 RESID 5 (F): N 123.217 123.217 124.049 -0.832 RESID 5 (F): HA 4.743 4.743 4.876 -0.133 RESID 5 (F): C 172.002 172.002 173.288 -1.286 RESID 5 (F): CA 55.525 55.525 55.617 -0.092 RESID 5 (F): CB 41.633 41.633 41.827 -0.194 RESID 5 (F): H 8.702 8.702 8.562 0.140 RESID 6 (R): N 118.485 118.485 124.201 -5.716 RESID 6 (R): HA 5.057 5.057 4.613 0.444 RESID 6 (R): C 176.799 176.799 175.350 1.449 RESID 6 (R): CA 54.054 54.054 54.984 -0.930 RESID 6 (R): H 8.577 8.577 8.540 0.037 RESID 7 (S): N 117.444 117.444 120.859 -3.415 RESID 7 (S): HA 4.604 4.604 4.686 -0.082 RESID 7 (S): C 176.434 176.434 174.930 1.504 RESID 7 (S): CA 57.910 57.910 57.137 0.773 RESID 7 (S): CB 64.422 64.422 63.960 0.462 RESID 7 (S): H 8.861 8.861 8.535 0.326 RESID 8 (E): N 129.341 129.341 127.056 2.285 RESID 8 (E): HA 4.599 4.599 4.274 0.325 RESID 8 (E): C 176.776 176.776 176.923 -0.147 RESID 8 (E): CA 58.350 58.350 57.933 0.417 RESID 8 (E): H 9.939 9.939 9.121 0.818 RESID 9 (C): N 115.711 115.711 119.122 -3.411 RESID 9 (C): HA 4.511 4.511 4.336 0.175 RESID 9 (C): C 175.040 175.040 176.882 -1.842 RESID 9 (C): CA 58.379 58.379 61.307 -2.928 RESID 9 (C): H 8.334 8.334 8.597 -0.263 RESID 10 (T): N 106.635 106.635 110.693 -4.058 RESID 10 (T): HA 4.482 4.482 4.360 0.122 RESID 10 (T): C 175.040 175.040 174.792 0.248 RESID 10 (T): CA 61.056 61.056 62.672 -1.616 RESID 10 (T): H 7.539 7.539 7.869 -0.330 RESID 11 (N): N 117.332 117.332 119.650 -2.318 RESID 11 (N): HA 4.609 4.609 4.266 0.343 RESID 11 (N): C 173.669 173.669 174.078 -0.409 RESID 11 (N): CA 54.525 54.525 54.569 -0.044 RESID 11 (N): CB 38.237 38.237 38.139 0.098 RESID 11 (N): H 8.049 8.049 8.446 -0.397 RESID 12 (K): N 119.374 119.374 119.843 -0.469 RESID 12 (K): HA 4.205 4.205 4.231 -0.026 RESID 12 (K): C 174.697 174.697 174.220 0.477 RESID 12 (K): CA 56.348 56.348 55.294 1.054 RESID 12 (K): H 7.450 7.450 7.250 0.200 RESID 13 (E): N 123.344 123.344 121.251 2.093 RESID 13 (E): HA 4.852 4.852 4.119 0.733 RESID 13 (E): C 174.743 174.743 174.946 -0.203 RESID 13 (E): CA 55.113 55.113 54.405 0.708 RESID 13 (E): H 8.289 8.289 8.038 0.251 RESID 14 (F): N 122.157 122.157 123.329 -1.172 RESID 14 (F): HA 4.626 4.626 4.709 -0.083 RESID 14 (F): C 173.418 173.418 174.090 -0.672 RESID 14 (F): CA 56.673 56.673 56.077 0.596 RESID 14 (F): CB 42.920 42.920 42.954 -0.034 RESID 14 (F): H 8.688 8.688 8.100 0.588 RESID 15 (T): N 116.232 116.232 117.995 -1.763 RESID 15 (T): HA 5.189 5.189 5.254 -0.065 RESID 15 (T): C 174.058 174.058 173.401 0.657 RESID 15 (T): CA 62.145 62.145 61.613 0.532 RESID 15 (T): CB 71.370 71.370 70.742 0.628 RESID 15 (T): H 8.575 8.575 8.307 0.268 RESID 16 (V): N 126.975 126.975 127.696 -0.721 RESID 16 (V): HA 4.515 4.515 4.525 -0.010 RESID 16 (V): C 174.697 174.697 173.986 0.711 RESID 16 (V): CA 60.839 60.839 60.360 0.479 RESID 16 (V): CB 35.133 35.133 34.832 0.301 RESID 16 (V): H 9.277 9.277 8.835 0.442 RESID 17 (C): N 125.613 125.613 129.859 -4.246 RESID 17 (C): HA 5.925 5.925 4.886 1.039 RESID 17 (C): C 174.697 174.697 174.344 0.353 RESID 17 (C): CA 54.966 54.966 58.015 -3.049 RESID 17 (C): CB 38.222 38.222 25.326 12.896 RESID 17 (C): H 8.987 8.987 8.839 0.148 RESID 18 (R): N 122.294 122.294 126.583 -4.289 RESID 18 (R): HA 4.855 4.855 4.843 0.012 RESID 18 (R): CA 52.465 52.465 52.394 0.071 RESID 18 (R): H 8.491 8.491 8.284 0.207 RESID 19 (P): HA 4.380 4.380 4.491 -0.111 RESID 19 (P): C 175.771 175.771 175.727 0.044 RESID 19 (P): CA 64.994 64.994 63.398 1.595 RESID 20 (N): N 112.393 112.393 115.709 -3.316 RESID 20 (N): HA 5.249 5.249 4.883 0.366 RESID 20 (N): CA 50.377 50.377 50.331 0.046 RESID 20 (N): CB 39.516 39.516 38.875 0.641 RESID 20 (N): H 7.214 7.214 7.559 -0.345 RESID 21 (P): HA 4.146 4.146 4.262 -0.116 RESID 21 (P): C 178.467 178.467 177.790 0.677 RESID 21 (P): CA 65.270 65.270 64.435 0.835 RESID 22 (E): N 119.049 119.049 119.040 0.009 RESID 22 (E): HA 4.109 4.109 4.164 -0.055 RESID 22 (E): C 179.152 179.152 178.794 0.358 RESID 22 (E): CA 59.732 59.732 60.027 -0.295 RESID 22 (E): H 8.756 8.756 8.659 0.097 RESID 23 (E): N 118.774 118.774 118.117 0.657 RESID 23 (E): HA 4.107 4.107 4.149 -0.042 RESID 23 (E): C 179.403 179.403 178.905 0.498 RESID 23 (E): CA 58.614 58.614 58.808 -0.194 RESID 23 (E): H 7.863 7.863 7.976 -0.113 RESID 24 (V): N 119.889 119.889 120.885 -0.996 RESID 24 (V): HA 3.397 3.397 3.494 -0.097 RESID 24 (V): C 176.753 176.753 177.633 -0.880 RESID 24 (V): CA 66.911 66.911 67.059 -0.148 RESID 24 (V): CB 31.503 31.503 31.584 -0.081 RESID 24 (V): H 7.552 7.552 7.310 0.242 RESID 25 (E): N 118.433 118.433 118.672 -0.239 RESID 25 (E): HA 3.833 3.833 3.760 0.073 RESID 25 (E): C 178.718 178.718 179.006 -0.288 RESID 25 (E): CA 59.350 59.350 59.653 -0.303 RESID 25 (E): H 7.835 7.835 8.160 -0.325 RESID 26 (K): N 118.551 118.551 119.389 -0.838 RESID 26 (K): HA 3.927 3.927 3.918 0.009 RESID 26 (K): C 179.198 179.198 179.363 -0.165 RESID 26 (K): CA 59.769 59.769 59.561 0.208 RESID 26 (K): H 7.738 7.738 7.412 0.326 RESID 27 (E): N 119.788 119.788 118.144 1.644 RESID 27 (E): HA 4.383 4.383 4.103 0.280 RESID 27 (E): C 179.198 179.198 178.845 0.353 RESID 27 (E): CA 58.026 58.026 58.378 -0.352 RESID 27 (E): H 7.949 7.949 7.606 0.343 RESID 28 (A): N 125.019 125.019 122.798 2.221 RESID 28 (A): HA 3.881 3.881 3.436 0.445 RESID 28 (A): C 178.490 178.490 179.233 -0.743 RESID 28 (A): CA 55.555 55.555 55.189 0.366 RESID 28 (A): CB 17.548 17.548 18.104 -0.556 RESID 28 (A): H 9.002 9.002 8.450 0.552 RESID 29 (R): N 117.640 117.640 116.646 0.994 RESID 29 (R): HA 3.831 3.831 4.025 -0.194 RESID 29 (R): C 178.170 178.170 178.346 -0.176 RESID 29 (R): CA 59.732 59.732 58.797 0.935 RESID 29 (R): H 8.058 8.058 7.735 0.323 RESID 30 (R): N 119.415 119.415 119.736 -0.321 RESID 30 (R): HA 4.037 4.037 4.211 -0.174 RESID 30 (R): C 178.512 178.512 178.869 -0.357 RESID 30 (R): CA 59.379 59.379 58.109 1.270 RESID 30 (R): H 7.754 7.754 7.917 -0.163 RESID 31 (T): N 116.437 116.437 116.250 0.187 RESID 31 (T): HA 3.715 3.715 3.936 -0.221 RESID 31 (T): C 175.771 175.771 176.186 -0.415 RESID 31 (T): CA 66.911 66.911 66.881 0.030 RESID 31 (T): H 8.150 8.150 8.230 -0.080 RESID 32 (K): N 120.727 120.727 121.029 -0.302 RESID 32 (K): HA 3.967 3.967 4.099 -0.132 RESID 32 (K): C 179.472 179.472 179.136 0.336 RESID 32 (K): CA 60.056 60.056 59.017 1.039 RESID 32 (K): H 8.268 8.268 8.007 0.261 RESID 33 (E): N 118.561 118.561 116.740 1.821 RESID 33 (E): HA 3.956 3.956 4.092 -0.136 RESID 33 (E): C 179.152 179.152 178.157 0.995 RESID 33 (E): CA 59.026 59.026 58.202 0.824 RESID 33 (E): H 8.035 8.035 8.239 -0.204 RESID 34 (E): N 119.642 119.642 118.966 0.676 RESID 34 (E): HA 3.981 3.981 4.141 -0.160 RESID 34 (E): C 179.472 179.472 179.669 -0.197 RESID 34 (E): CA 59.085 59.085 58.763 0.322 RESID 34 (E): H 8.138 8.138 7.754 0.384 RESID 35 (E): N 118.051 118.051 119.339 -1.288 RESID 35 (E): HA 4.106 4.106 4.239 -0.133 RESID 35 (E): C 177.439 177.439 177.780 -0.341 RESID 35 (E): CA 58.232 58.232 58.472 -0.240 RESID 35 (E): H 8.189 8.189 8.308 -0.119 RESID 36 (C): N 113.376 113.376 118.432 -5.056 RESID 36 (C): HA 4.634 4.634 4.839 -0.205 RESID 36 (C): C 174.332 174.332 175.394 -1.062 RESID 36 (C): CA 55.849 55.849 58.376 -2.526 RESID 36 (C): H 7.453 7.453 7.818 -0.365 RESID 37 (R): N 121.321 121.321 121.265 0.056 RESID 37 (R): HA 4.343 4.343 4.172 0.171 RESID 37 (R): C 175.422 175.422 176.532 -1.110 RESID 37 (R): CA 56.849 56.849 57.731 -0.882 RESID 37 (R): H 7.596 7.596 7.759 -0.163 N HA C CA CB H RESID 3 (Y): 0.255 0.272 -1.205 -1.419 2.754 0.256 RESID 4 (T): -0.558 0.099 -0.845 0.074 1.300 0.006 RESID 5 (F): -0.832 -0.133 -1.286 -0.092 -0.194 0.140 RESID 6 (R): -5.716 0.444 1.449 -0.930 ----- 0.037 RESID 7 (S): -3.415 -0.082 1.504 0.773 0.462 0.326 RESID 8 (E): 2.285 0.325 -0.147 0.417 ----- 0.818 RESID 9 (C): -3.411 0.175 -1.842 -2.928 ----- -0.263 RESID 10 (T): -4.058 0.122 0.248 -1.616 ----- -0.330 RESID 11 (N): -2.318 0.343 -0.409 -0.044 0.098 -0.397 RESID 12 (K): -0.469 -0.026 0.477 1.054 ----- 0.200 RESID 13 (E): 2.093 0.733 -0.203 0.708 ----- 0.251 RESID 14 (F): -1.172 -0.083 -0.672 0.596 -0.034 0.588 RESID 15 (T): -1.763 -0.065 0.657 0.532 0.628 0.268 RESID 16 (V): -0.721 -0.010 0.711 0.479 0.301 0.442 RESID 17 (C): -4.246 1.039 0.353 -3.049 12.896 0.148 RESID 18 (R): -4.289 0.012 ----- 0.071 ----- 0.207 RESID 19 (P): ----- -0.111 0.044 1.595 ----- ----- RESID 20 (N): -3.316 0.366 ----- 0.046 0.641 -0.345 RESID 21 (P): ----- -0.116 0.677 0.835 ----- ----- RESID 22 (E): 0.009 -0.055 0.358 -0.295 ----- 0.097 RESID 23 (E): 0.657 -0.042 0.498 -0.194 ----- -0.113 RESID 24 (V): -0.996 -0.097 -0.880 -0.148 -0.081 0.242 RESID 25 (E): -0.239 0.073 -0.288 -0.303 ----- -0.325 RESID 26 (K): -0.838 0.009 -0.165 0.208 ----- 0.326 RESID 27 (E): 1.644 0.280 0.353 -0.352 ----- 0.343 RESID 28 (A): 2.221 0.445 -0.743 0.366 -0.556 0.552 RESID 29 (R): 0.994 -0.194 -0.176 0.935 ----- 0.323 RESID 30 (R): -0.321 -0.174 -0.357 1.270 ----- -0.163 RESID 31 (T): 0.187 -0.221 -0.415 0.030 ----- -0.080 RESID 32 (K): -0.302 -0.132 0.336 1.039 ----- 0.261 RESID 33 (E): 1.821 -0.136 0.995 0.824 ----- -0.204 RESID 34 (E): 0.676 -0.160 -0.197 0.322 ----- 0.384 RESID 35 (E): -1.288 -0.133 -0.341 -0.240 ----- -0.119 RESID 36 (C): -5.056 -0.205 -1.062 -2.526 ----- -0.365 RESID 37 (R): 0.056 0.171 -1.110 -0.882 ----- -0.163 DATA CS_STAT_INFO N RMS: 2.334 ppm Count: 34 Average Difference: 0.911 +/- 2.182 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 36 Average Difference: -0.099 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.766 ppm Count: 34 Average Difference: 0.109 +/- 0.770 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 36 Average Difference: 0.162 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 4.993 ppm Count: 13 Average Difference: -2.334 +/- 4.594 ppm DATA CS_STAT_INFO HN RMS: 0.321 ppm Count: 34 Average Difference: -0.109 +/- 0.307 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 117.973 2.722 RESID 2 (C): HA 5.839 5.839 4.311 1.528 RESID 2 (C): C 173.350 173.350 174.690 -1.340 RESID 2 (C): CA 55.702 55.702 58.597 -2.895 RESID 2 (C): CB 41.876 41.876 27.189 14.687 RESID 2 (C): H 8.905 8.905 8.774 0.131 RESID 3 (Y): N 124.591 124.591 124.490 0.101 RESID 3 (Y): HA 4.926 4.926 4.461 0.465 RESID 3 (Y): C 173.350 173.350 175.276 -1.926 RESID 3 (Y): CA 56.349 56.349 58.245 -1.896 RESID 3 (Y): CB 42.767 42.767 38.980 3.787 RESID 3 (Y): H 9.183 9.183 8.687 0.496 RESID 4 (T): N 123.822 123.822 124.840 -1.018 RESID 4 (T): HA 5.373 5.373 5.234 0.139 RESID 4 (T): C 172.619 172.619 173.746 -1.127 RESID 4 (T): CA 61.350 61.350 61.747 -0.397 RESID 4 (T): CB 70.674 70.674 69.445 1.229 RESID 4 (T): H 8.394 8.394 8.155 0.239 RESID 5 (F): N 123.217 123.217 123.634 -0.417 RESID 5 (F): HA 4.743 4.743 4.839 -0.096 RESID 5 (F): C 172.002 172.002 173.350 -1.348 RESID 5 (F): CA 55.525 55.525 55.524 0.001 RESID 5 (F): CB 41.633 41.633 41.891 -0.258 RESID 5 (F): H 8.702 8.702 8.529 0.173 RESID 6 (R): N 118.485 118.485 125.034 -6.549 RESID 6 (R): HA 5.057 5.057 4.791 0.266 RESID 6 (R): C 176.799 176.799 175.280 1.519 RESID 6 (R): CA 54.054 54.054 54.695 -0.641 RESID 6 (R): H 8.577 8.577 8.585 -0.008 RESID 7 (S): N 117.444 117.444 120.979 -3.535 RESID 7 (S): HA 4.604 4.604 4.721 -0.117 RESID 7 (S): C 176.434 176.434 175.264 1.170 RESID 7 (S): CA 57.910 57.910 57.117 0.793 RESID 7 (S): CB 64.422 64.422 64.984 -0.562 RESID 7 (S): H 8.861 8.861 8.402 0.459 RESID 8 (E): N 129.341 129.341 126.258 3.083 RESID 8 (E): HA 4.599 4.599 4.250 0.349 RESID 8 (E): C 176.776 176.776 177.240 -0.464 RESID 8 (E): CA 58.350 58.350 58.962 -0.612 RESID 8 (E): H 9.939 9.939 9.091 0.848 RESID 9 (C): N 115.711 115.711 117.080 -1.369 RESID 9 (C): HA 4.511 4.511 4.637 -0.126 RESID 9 (C): C 175.040 175.040 175.039 0.001 RESID 9 (C): CA 58.379 58.379 59.149 -0.770 RESID 9 (C): H 8.334 8.334 8.034 0.300 RESID 10 (T): N 106.635 106.635 113.734 -7.099 RESID 10 (T): HA 4.482 4.482 4.436 0.046 RESID 10 (T): C 175.040 175.040 174.682 0.358 RESID 10 (T): CA 61.056 61.056 62.637 -1.581 RESID 10 (T): H 7.539 7.539 7.539 -0.000 RESID 11 (N): N 117.332 117.332 118.536 -1.204 RESID 11 (N): HA 4.609 4.609 4.260 0.349 RESID 11 (N): C 173.669 173.669 173.431 0.238 RESID 11 (N): CA 54.525 54.525 55.237 -0.712 RESID 11 (N): CB 38.237 38.237 37.837 0.400 RESID 11 (N): H 8.049 8.049 8.103 -0.054 RESID 12 (K): N 119.374 119.374 118.806 0.568 RESID 12 (K): HA 4.205 4.205 4.456 -0.251 RESID 12 (K): C 174.697 174.697 174.450 0.247 RESID 12 (K): CA 56.348 56.348 54.141 2.207 RESID 12 (K): H 7.450 7.450 7.537 -0.087 RESID 13 (E): N 123.344 123.344 119.504 3.840 RESID 13 (E): HA 4.852 4.852 4.378 0.474 RESID 13 (E): C 174.743 174.743 174.745 -0.002 RESID 13 (E): CA 55.113 55.113 54.262 0.851 RESID 13 (E): H 8.289 8.289 8.116 0.173 RESID 14 (F): N 122.157 122.157 120.398 1.759 RESID 14 (F): HA 4.626 4.626 4.571 0.055 RESID 14 (F): C 173.418 173.418 174.311 -0.893 RESID 14 (F): CA 56.673 56.673 56.616 0.057 RESID 14 (F): CB 42.920 42.920 41.518 1.402 RESID 14 (F): H 8.688 8.688 8.344 0.344 RESID 15 (T): N 116.232 116.232 120.237 -4.005 RESID 15 (T): HA 5.189 5.189 5.027 0.162 RESID 15 (T): C 174.058 174.058 173.412 0.646 RESID 15 (T): CA 62.145 62.145 61.727 0.418 RESID 15 (T): CB 71.370 71.370 70.017 1.353 RESID 15 (T): H 8.575 8.575 8.440 0.135 RESID 16 (V): N 126.975 126.975 126.861 0.114 RESID 16 (V): HA 4.515 4.515 4.548 -0.033 RESID 16 (V): C 174.697 174.697 173.450 1.247 RESID 16 (V): CA 60.839 60.839 60.673 0.166 RESID 16 (V): CB 35.133 35.133 36.367 -1.234 RESID 16 (V): H 9.277 9.277 8.647 0.630 RESID 17 (C): N 125.613 125.613 128.076 -2.463 RESID 17 (C): HA 5.925 5.925 5.013 0.912 RESID 17 (C): C 174.697 174.697 173.782 0.915 RESID 17 (C): CA 54.966 54.966 58.697 -3.731 RESID 17 (C): CB 38.222 38.222 27.961 10.261 RESID 17 (C): H 8.987 8.987 8.529 0.458 RESID 18 (R): N 122.294 122.294 126.086 -3.792 RESID 18 (R): HA 4.855 4.855 4.801 0.054 RESID 18 (R): CA 52.465 52.465 53.215 -0.750 RESID 18 (R): H 8.491 8.491 8.423 0.068 RESID 19 (P): HA 4.380 4.380 4.327 0.053 RESID 19 (P): C 175.771 175.771 175.966 -0.195 RESID 19 (P): CA 64.994 64.994 64.227 0.767 RESID 20 (N): N 112.393 112.393 114.119 -1.726 RESID 20 (N): HA 5.249 5.249 4.924 0.325 RESID 20 (N): CA 50.377 50.377 50.371 0.006 RESID 20 (N): CB 39.516 39.516 38.759 0.757 RESID 20 (N): H 7.214 7.214 7.636 -0.422 RESID 21 (P): HA 4.146 4.146 4.148 -0.002 RESID 21 (P): C 178.467 178.467 177.595 0.872 RESID 21 (P): CA 65.270 65.270 64.780 0.490 RESID 22 (E): N 119.049 119.049 119.850 -0.801 RESID 22 (E): HA 4.109 4.109 4.002 0.107 RESID 22 (E): C 179.152 179.152 178.516 0.636 RESID 22 (E): CA 59.732 59.732 59.513 0.219 RESID 22 (E): H 8.756 8.756 7.928 0.828 RESID 23 (E): N 118.774 118.774 118.567 0.207 RESID 23 (E): HA 4.107 4.107 4.093 0.014 RESID 23 (E): C 179.403 179.403 179.163 0.240 RESID 23 (E): CA 58.614 58.614 58.685 -0.071 RESID 23 (E): H 7.863 7.863 8.120 -0.257 RESID 24 (V): N 119.889 119.889 119.267 0.622 RESID 24 (V): HA 3.397 3.397 3.663 -0.266 RESID 24 (V): C 176.753 176.753 178.047 -1.294 RESID 24 (V): CA 66.911 66.911 66.601 0.310 RESID 24 (V): CB 31.503 31.503 31.162 0.341 RESID 24 (V): H 7.552 7.552 7.391 0.161 RESID 25 (E): N 118.433 118.433 119.833 -1.400 RESID 25 (E): HA 3.833 3.833 3.823 0.010 RESID 25 (E): C 178.718 178.718 179.050 -0.332 RESID 25 (E): CA 59.350 59.350 59.444 -0.094 RESID 25 (E): H 7.835 7.835 7.801 0.034 RESID 26 (K): N 118.551 118.551 119.299 -0.748 RESID 26 (K): HA 3.927 3.927 3.953 -0.026 RESID 26 (K): C 179.198 179.198 179.479 -0.281 RESID 26 (K): CA 59.769 59.769 59.532 0.237 RESID 26 (K): H 7.738 7.738 7.521 0.217 RESID 27 (E): N 119.788 119.788 118.703 1.085 RESID 27 (E): HA 4.383 4.383 4.082 0.301 RESID 27 (E): C 179.198 179.198 178.771 0.427 RESID 27 (E): CA 58.026 58.026 58.899 -0.873 RESID 27 (E): H 7.949 7.949 7.630 0.319 RESID 28 (A): N 125.019 125.019 122.474 2.545 RESID 28 (A): HA 3.881 3.881 3.196 0.685 RESID 28 (A): C 178.490 178.490 179.343 -0.853 RESID 28 (A): CA 55.555 55.555 55.065 0.490 RESID 28 (A): CB 17.548 17.548 18.157 -0.609 RESID 28 (A): H 9.002 9.002 8.351 0.650 RESID 29 (R): N 117.640 117.640 116.896 0.744 RESID 29 (R): HA 3.831 3.831 3.960 -0.129 RESID 29 (R): C 178.170 178.170 178.458 -0.288 RESID 29 (R): CA 59.732 59.732 59.007 0.725 RESID 29 (R): H 8.058 8.058 8.069 -0.011 RESID 30 (R): N 119.415 119.415 119.192 0.223 RESID 30 (R): HA 4.037 4.037 4.261 -0.224 RESID 30 (R): C 178.512 178.512 178.833 -0.321 RESID 30 (R): CA 59.379 59.379 57.961 1.418 RESID 30 (R): H 7.754 7.754 7.659 0.095 RESID 31 (T): N 116.437 116.437 116.678 -0.241 RESID 31 (T): HA 3.715 3.715 3.860 -0.145 RESID 31 (T): C 175.771 175.771 176.071 -0.300 RESID 31 (T): CA 66.911 66.911 66.980 -0.069 RESID 31 (T): H 8.150 8.150 8.236 -0.086 RESID 32 (K): N 120.727 120.727 120.325 0.402 RESID 32 (K): HA 3.967 3.967 4.084 -0.117 RESID 32 (K): C 179.472 179.472 179.318 0.154 RESID 32 (K): CA 60.056 60.056 58.843 1.213 RESID 32 (K): H 8.268 8.268 7.679 0.589 RESID 33 (E): N 118.561 118.561 118.213 0.348 RESID 33 (E): HA 3.956 3.956 4.088 -0.133 RESID 33 (E): C 179.152 179.152 178.325 0.827 RESID 33 (E): CA 59.026 59.026 58.371 0.655 RESID 33 (E): H 8.035 8.035 7.846 0.189 RESID 34 (E): N 119.642 119.642 118.549 1.093 RESID 34 (E): HA 3.981 3.981 4.093 -0.112 RESID 34 (E): C 179.472 179.472 179.715 -0.243 RESID 34 (E): CA 59.085 59.085 58.900 0.185 RESID 34 (E): H 8.138 8.138 7.925 0.213 RESID 35 (E): N 118.051 118.051 118.867 -0.816 RESID 35 (E): HA 4.106 4.106 4.218 -0.112 RESID 35 (E): C 177.439 177.439 177.110 0.329 RESID 35 (E): CA 58.232 58.232 58.333 -0.101 RESID 35 (E): H 8.189 8.189 8.098 0.091 RESID 36 (C): N 113.376 113.376 116.894 -3.518 RESID 36 (C): HA 4.634 4.634 4.515 0.119 RESID 36 (C): C 174.332 174.332 174.719 -0.387 RESID 36 (C): CA 55.849 55.849 58.558 -2.709 RESID 36 (C): H 7.453 7.453 7.612 -0.159 RESID 37 (R): N 121.321 121.321 119.428 1.893 RESID 37 (R): HA 4.343 4.343 4.711 -0.368 RESID 37 (R): C 175.422 175.422 174.047 1.375 RESID 37 (R): CA 56.849 56.849 54.856 1.993 RESID 37 (R): H 7.596 7.596 7.266 0.330 N HA C CA CB H RESID 3 (Y): 0.101 0.465 -1.926 -1.896 3.787 0.496 RESID 4 (T): -1.018 0.139 -1.127 -0.397 1.229 0.239 RESID 5 (F): -0.417 -0.096 -1.348 0.001 -0.258 0.173 RESID 6 (R): -6.549 0.266 1.519 -0.641 ----- -0.008 RESID 7 (S): -3.535 -0.117 1.170 0.793 -0.562 0.459 RESID 8 (E): 3.083 0.349 -0.464 -0.612 ----- 0.848 RESID 9 (C): -1.369 -0.126 0.001 -0.770 ----- 0.300 RESID 10 (T): -7.099 0.046 0.358 -1.581 ----- -0.000 RESID 11 (N): -1.204 0.349 0.238 -0.712 0.400 -0.054 RESID 12 (K): 0.568 -0.251 0.247 2.207 ----- -0.087 RESID 13 (E): 3.840 0.474 -0.002 0.851 ----- 0.173 RESID 14 (F): 1.759 0.055 -0.893 0.057 1.402 0.344 RESID 15 (T): -4.005 0.162 0.646 0.418 1.353 0.135 RESID 16 (V): 0.114 -0.033 1.247 0.166 -1.234 0.630 RESID 17 (C): -2.463 0.912 0.915 -3.731 10.261 0.458 RESID 18 (R): -3.792 0.054 ----- -0.750 ----- 0.068 RESID 19 (P): ----- 0.053 -0.195 0.767 ----- ----- RESID 20 (N): -1.726 0.325 ----- 0.006 0.757 -0.422 RESID 21 (P): ----- -0.002 0.872 0.490 ----- ----- RESID 22 (E): -0.801 0.107 0.636 0.219 ----- 0.828 RESID 23 (E): 0.207 0.014 0.240 -0.071 ----- -0.257 RESID 24 (V): 0.622 -0.266 -1.294 0.310 0.341 0.161 RESID 25 (E): -1.400 0.010 -0.332 -0.094 ----- 0.034 RESID 26 (K): -0.748 -0.026 -0.281 0.237 ----- 0.217 RESID 27 (E): 1.085 0.301 0.427 -0.873 ----- 0.319 RESID 28 (A): 2.545 0.685 -0.853 0.490 -0.609 0.650 RESID 29 (R): 0.744 -0.129 -0.288 0.725 ----- -0.011 RESID 30 (R): 0.223 -0.224 -0.321 1.418 ----- 0.095 RESID 31 (T): -0.241 -0.145 -0.300 -0.069 ----- -0.086 RESID 32 (K): 0.402 -0.117 0.154 1.213 ----- 0.589 RESID 33 (E): 0.348 -0.133 0.827 0.655 ----- 0.189 RESID 34 (E): 1.093 -0.112 -0.243 0.185 ----- 0.213 RESID 35 (E): -0.816 -0.112 0.329 -0.101 ----- 0.091 RESID 36 (C): -3.518 0.119 -0.387 -2.709 ----- -0.159 RESID 37 (R): 1.893 -0.368 1.375 1.993 ----- 0.330 DATA CS_STAT_INFO N RMS: 2.514 ppm Count: 34 Average Difference: 0.569 +/- 2.486 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 36 Average Difference: -0.115 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.832 ppm Count: 34 Average Difference: 0.012 +/- 0.845 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 36 Average Difference: 0.131 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 5.142 ppm Count: 13 Average Difference: -2.427 +/- 4.719 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 34 Average Difference: -0.208 +/- 0.291 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 119.891 0.804 RESID 2 (C): HA 5.839 5.839 4.364 1.475 RESID 2 (C): C 173.350 173.350 173.915 -0.565 RESID 2 (C): CA 55.702 55.702 59.215 -3.513 RESID 2 (C): CB 41.876 41.876 25.684 16.192 RESID 2 (C): H 8.905 8.905 9.036 -0.131 RESID 3 (Y): N 124.591 124.591 126.050 -1.459 RESID 3 (Y): HA 4.926 4.926 4.458 0.468 RESID 3 (Y): C 173.350 173.350 175.487 -2.137 RESID 3 (Y): CA 56.349 56.349 58.624 -2.275 RESID 3 (Y): CB 42.767 42.767 39.452 3.315 RESID 3 (Y): H 9.183 9.183 8.596 0.587 RESID 4 (T): N 123.822 123.822 124.715 -0.893 RESID 4 (T): HA 5.373 5.373 5.224 0.149 RESID 4 (T): C 172.619 172.619 173.748 -1.129 RESID 4 (T): CA 61.350 61.350 61.773 -0.423 RESID 4 (T): CB 70.674 70.674 69.550 1.124 RESID 4 (T): H 8.394 8.394 8.118 0.276 RESID 5 (F): N 123.217 123.217 122.881 0.336 RESID 5 (F): HA 4.743 4.743 4.812 -0.069 RESID 5 (F): C 172.002 172.002 173.199 -1.197 RESID 5 (F): CA 55.525 55.525 55.945 -0.420 RESID 5 (F): CB 41.633 41.633 41.574 0.059 RESID 5 (F): H 8.702 8.702 8.489 0.213 RESID 6 (R): N 118.485 118.485 124.608 -6.123 RESID 6 (R): HA 5.057 5.057 4.514 0.543 RESID 6 (R): C 176.799 176.799 175.168 1.631 RESID 6 (R): CA 54.054 54.054 54.935 -0.881 RESID 6 (R): H 8.577 8.577 8.651 -0.074 RESID 7 (S): N 117.444 117.444 119.598 -2.154 RESID 7 (S): HA 4.604 4.604 4.698 -0.094 RESID 7 (S): C 176.434 176.434 174.764 1.670 RESID 7 (S): CA 57.910 57.910 57.223 0.687 RESID 7 (S): CB 64.422 64.422 64.761 -0.339 RESID 7 (S): H 8.861 8.861 8.385 0.476 RESID 8 (E): N 129.341 129.341 127.909 1.432 RESID 8 (E): HA 4.599 4.599 4.113 0.486 RESID 8 (E): C 176.776 176.776 177.119 -0.343 RESID 8 (E): CA 58.350 58.350 58.791 -0.441 RESID 8 (E): H 9.939 9.939 9.036 0.903 RESID 9 (C): N 115.711 115.711 116.037 -0.326 RESID 9 (C): HA 4.511 4.511 4.375 0.136 RESID 9 (C): C 175.040 175.040 175.868 -0.828 RESID 9 (C): CA 58.379 58.379 60.367 -1.988 RESID 9 (C): H 8.334 8.334 8.038 0.296 RESID 10 (T): N 106.635 106.635 111.283 -4.648 RESID 10 (T): HA 4.482 4.482 4.439 0.043 RESID 10 (T): C 175.040 175.040 174.381 0.659 RESID 10 (T): CA 61.056 61.056 62.558 -1.502 RESID 10 (T): H 7.539 7.539 7.697 -0.158 RESID 11 (N): N 117.332 117.332 118.117 -0.785 RESID 11 (N): HA 4.609 4.609 4.260 0.349 RESID 11 (N): C 173.669 173.669 173.816 -0.147 RESID 11 (N): CA 54.525 54.525 55.291 -0.766 RESID 11 (N): CB 38.237 38.237 37.184 1.053 RESID 11 (N): H 8.049 8.049 7.913 0.136 RESID 12 (K): N 119.374 119.374 120.319 -0.945 RESID 12 (K): HA 4.205 4.205 4.105 0.100 RESID 12 (K): C 174.697 174.697 174.838 -0.141 RESID 12 (K): CA 56.348 56.348 56.140 0.208 RESID 12 (K): H 7.450 7.450 7.981 -0.531 RESID 13 (E): N 123.344 123.344 120.524 2.820 RESID 13 (E): HA 4.852 4.852 3.977 0.875 RESID 13 (E): C 174.743 174.743 175.093 -0.350 RESID 13 (E): CA 55.113 55.113 54.839 0.274 RESID 13 (E): H 8.289 8.289 8.077 0.212 RESID 14 (F): N 122.157 122.157 120.772 1.385 RESID 14 (F): HA 4.626 4.626 4.615 0.011 RESID 14 (F): C 173.418 173.418 174.350 -0.932 RESID 14 (F): CA 56.673 56.673 56.257 0.416 RESID 14 (F): CB 42.920 42.920 41.631 1.289 RESID 14 (F): H 8.688 8.688 8.500 0.188 RESID 15 (T): N 116.232 116.232 118.175 -1.943 RESID 15 (T): HA 5.189 5.189 4.910 0.279 RESID 15 (T): C 174.058 174.058 173.143 0.915 RESID 15 (T): CA 62.145 62.145 61.890 0.255 RESID 15 (T): CB 71.370 71.370 70.827 0.543 RESID 15 (T): H 8.575 8.575 8.387 0.188 RESID 16 (V): N 126.975 126.975 126.935 0.040 RESID 16 (V): HA 4.515 4.515 4.461 0.054 RESID 16 (V): C 174.697 174.697 173.619 1.078 RESID 16 (V): CA 60.839 60.839 60.737 0.102 RESID 16 (V): CB 35.133 35.133 35.120 0.014 RESID 16 (V): H 9.277 9.277 8.680 0.597 RESID 17 (C): N 125.613 125.613 129.022 -3.409 RESID 17 (C): HA 5.925 5.925 4.850 1.075 RESID 17 (C): C 174.697 174.697 174.171 0.526 RESID 17 (C): CA 54.966 54.966 58.451 -3.485 RESID 17 (C): CB 38.222 38.222 26.312 11.910 RESID 17 (C): H 8.987 8.987 8.776 0.211 RESID 18 (R): N 122.294 122.294 127.525 -5.231 RESID 18 (R): HA 4.855 4.855 4.799 0.056 RESID 18 (R): CA 52.465 52.465 53.188 -0.723 RESID 18 (R): H 8.491 8.491 8.410 0.081 RESID 19 (P): HA 4.380 4.380 4.402 -0.022 RESID 19 (P): C 175.771 175.771 175.621 0.150 RESID 19 (P): CA 64.994 64.994 63.725 1.269 RESID 20 (N): N 112.393 112.393 114.085 -1.692 RESID 20 (N): HA 5.249 5.249 4.905 0.344 RESID 20 (N): CA 50.377 50.377 50.622 -0.245 RESID 20 (N): CB 39.516 39.516 38.434 1.082 RESID 20 (N): H 7.214 7.214 7.543 -0.329 RESID 21 (P): HA 4.146 4.146 4.220 -0.074 RESID 21 (P): C 178.467 178.467 178.079 0.388 RESID 21 (P): CA 65.270 65.270 64.811 0.459 RESID 22 (E): N 119.049 119.049 118.178 0.871 RESID 22 (E): HA 4.109 4.109 4.018 0.091 RESID 22 (E): C 179.152 179.152 179.361 -0.209 RESID 22 (E): CA 59.732 59.732 59.767 -0.035 RESID 22 (E): H 8.756 8.756 8.913 -0.157 RESID 23 (E): N 118.774 118.774 118.635 0.139 RESID 23 (E): HA 4.107 4.107 4.076 0.031 RESID 23 (E): C 179.403 179.403 178.688 0.715 RESID 23 (E): CA 58.614 58.614 58.891 -0.277 RESID 23 (E): H 7.863 7.863 8.294 -0.431 RESID 24 (V): N 119.889 119.889 120.470 -0.581 RESID 24 (V): HA 3.397 3.397 3.663 -0.266 RESID 24 (V): C 176.753 176.753 178.371 -1.618 RESID 24 (V): CA 66.911 66.911 66.671 0.240 RESID 24 (V): CB 31.503 31.503 31.025 0.478 RESID 24 (V): H 7.552 7.552 7.405 0.147 RESID 25 (E): N 118.433 118.433 118.234 0.199 RESID 25 (E): HA 3.833 3.833 3.903 -0.070 RESID 25 (E): C 178.718 178.718 179.177 -0.459 RESID 25 (E): CA 59.350 59.350 59.473 -0.123 RESID 25 (E): H 7.835 7.835 8.104 -0.269 RESID 26 (K): N 118.551 118.551 119.624 -1.073 RESID 26 (K): HA 3.927 3.927 4.075 -0.148 RESID 26 (K): C 179.198 179.198 179.124 0.074 RESID 26 (K): CA 59.769 59.769 58.815 0.954 RESID 26 (K): H 7.738 7.738 7.345 0.393 RESID 27 (E): N 119.788 119.788 119.384 0.404 RESID 27 (E): HA 4.383 4.383 4.129 0.254 RESID 27 (E): C 179.198 179.198 178.887 0.311 RESID 27 (E): CA 58.026 58.026 58.802 -0.776 RESID 27 (E): H 7.949 7.949 8.043 -0.094 RESID 28 (A): N 125.019 125.019 122.844 2.175 RESID 28 (A): HA 3.881 3.881 3.315 0.566 RESID 28 (A): C 178.490 178.490 178.947 -0.457 RESID 28 (A): CA 55.555 55.555 55.201 0.354 RESID 28 (A): CB 17.548 17.548 18.101 -0.553 RESID 28 (A): H 9.002 9.002 8.510 0.492 RESID 29 (R): N 117.640 117.640 116.977 0.663 RESID 29 (R): HA 3.831 3.831 3.915 -0.084 RESID 29 (R): C 178.170 178.170 178.288 -0.118 RESID 29 (R): CA 59.732 59.732 59.074 0.658 RESID 29 (R): H 8.058 8.058 7.680 0.378 RESID 30 (R): N 119.415 119.415 118.803 0.612 RESID 30 (R): HA 4.037 4.037 4.255 -0.218 RESID 30 (R): C 178.512 178.512 178.812 -0.300 RESID 30 (R): CA 59.379 59.379 57.954 1.425 RESID 30 (R): H 7.754 7.754 7.643 0.111 RESID 31 (T): N 116.437 116.437 117.226 -0.789 RESID 31 (T): HA 3.715 3.715 3.860 -0.145 RESID 31 (T): C 175.771 175.771 176.013 -0.242 RESID 31 (T): CA 66.911 66.911 67.022 -0.111 RESID 31 (T): H 8.150 8.150 8.282 -0.132 RESID 32 (K): N 120.727 120.727 120.087 0.640 RESID 32 (K): HA 3.967 3.967 4.068 -0.101 RESID 32 (K): C 179.472 179.472 179.385 0.087 RESID 32 (K): CA 60.056 60.056 59.177 0.879 RESID 32 (K): H 8.268 8.268 7.847 0.421 RESID 33 (E): N 118.561 118.561 118.015 0.546 RESID 33 (E): HA 3.956 3.956 4.115 -0.159 RESID 33 (E): C 179.152 179.152 178.608 0.544 RESID 33 (E): CA 59.026 59.026 58.664 0.362 RESID 33 (E): H 8.035 8.035 8.175 -0.141 RESID 34 (E): N 119.642 119.642 119.337 0.305 RESID 34 (E): HA 3.981 3.981 4.034 -0.053 RESID 34 (E): C 179.472 179.472 178.080 1.392 RESID 34 (E): CA 59.085 59.085 58.693 0.392 RESID 34 (E): H 8.138 8.138 7.829 0.309 RESID 35 (E): N 118.051 118.051 116.766 1.285 RESID 35 (E): HA 4.106 4.106 4.253 -0.147 RESID 35 (E): C 177.439 177.439 177.050 0.389 RESID 35 (E): CA 58.232 58.232 57.847 0.385 RESID 35 (E): H 8.189 8.189 7.917 0.272 RESID 36 (C): N 113.376 113.376 115.928 -2.552 RESID 36 (C): HA 4.634 4.634 4.669 -0.035 RESID 36 (C): C 174.332 174.332 174.684 -0.352 RESID 36 (C): CA 55.849 55.849 58.461 -2.612 RESID 36 (C): H 7.453 7.453 7.554 -0.101 RESID 37 (R): N 121.321 121.321 121.662 -0.341 RESID 37 (R): HA 4.343 4.343 4.546 -0.203 RESID 37 (R): C 175.422 175.422 174.390 1.032 RESID 37 (R): CA 56.849 56.849 54.872 1.977 RESID 37 (R): H 7.596 7.596 7.742 -0.146 N HA C CA CB H RESID 3 (Y): -1.459 0.468 -2.137 -2.275 3.315 0.587 RESID 4 (T): -0.893 0.149 -1.129 -0.423 1.124 0.276 RESID 5 (F): 0.336 -0.069 -1.197 -0.420 0.059 0.213 RESID 6 (R): -6.123 0.543 1.631 -0.881 ----- -0.074 RESID 7 (S): -2.154 -0.094 1.670 0.687 -0.339 0.476 RESID 8 (E): 1.432 0.486 -0.343 -0.441 ----- 0.903 RESID 9 (C): -0.326 0.136 -0.828 -1.988 ----- 0.296 RESID 10 (T): -4.648 0.043 0.659 -1.502 ----- -0.158 RESID 11 (N): -0.785 0.349 -0.147 -0.766 1.053 0.136 RESID 12 (K): -0.945 0.100 -0.141 0.208 ----- -0.531 RESID 13 (E): 2.820 0.875 -0.350 0.274 ----- 0.212 RESID 14 (F): 1.385 0.011 -0.932 0.416 1.289 0.188 RESID 15 (T): -1.943 0.279 0.915 0.255 0.543 0.188 RESID 16 (V): 0.040 0.054 1.078 0.102 0.014 0.597 RESID 17 (C): -3.409 1.075 0.526 -3.485 11.910 0.211 RESID 18 (R): -5.231 0.056 ----- -0.723 ----- 0.081 RESID 19 (P): ----- -0.022 0.150 1.269 ----- ----- RESID 20 (N): -1.692 0.344 ----- -0.245 1.082 -0.329 RESID 21 (P): ----- -0.074 0.388 0.459 ----- ----- RESID 22 (E): 0.871 0.091 -0.209 -0.035 ----- -0.157 RESID 23 (E): 0.139 0.031 0.715 -0.277 ----- -0.431 RESID 24 (V): -0.581 -0.266 -1.618 0.240 0.478 0.147 RESID 25 (E): 0.199 -0.070 -0.459 -0.123 ----- -0.269 RESID 26 (K): -1.073 -0.148 0.074 0.954 ----- 0.393 RESID 27 (E): 0.404 0.254 0.311 -0.776 ----- -0.094 RESID 28 (A): 2.175 0.566 -0.457 0.354 -0.553 0.492 RESID 29 (R): 0.663 -0.084 -0.118 0.658 ----- 0.378 RESID 30 (R): 0.612 -0.218 -0.300 1.425 ----- 0.111 RESID 31 (T): -0.789 -0.145 -0.242 -0.111 ----- -0.132 RESID 32 (K): 0.640 -0.101 0.087 0.879 ----- 0.421 RESID 33 (E): 0.546 -0.159 0.544 0.362 ----- -0.141 RESID 34 (E): 0.305 -0.053 1.392 0.392 ----- 0.309 RESID 35 (E): 1.285 -0.147 0.389 0.385 ----- 0.272 RESID 36 (C): -2.552 -0.035 -0.352 -2.612 ----- -0.101 RESID 37 (R): -0.341 -0.203 1.032 1.977 ----- -0.146 DATA CS_STAT_INFO N RMS: 2.060 ppm Count: 34 Average Difference: 0.597 +/- 2.001 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 36 Average Difference: -0.153 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 34 Average Difference: -0.001 +/- 0.874 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 36 Average Difference: 0.258 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 5.692 ppm Count: 13 Average Difference: -2.782 +/- 5.168 ppm DATA CS_STAT_INFO HN RMS: 0.337 ppm Count: 34 Average Difference: -0.123 +/- 0.318 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.695 120.695 118.121 2.574 RESID 2 (C): HA 5.839 5.839 4.391 1.448 RESID 2 (C): C 173.350 173.350 174.483 -1.133 RESID 2 (C): CA 55.702 55.702 59.093 -3.391 RESID 2 (C): CB 41.876 41.876 25.995 15.881 RESID 2 (C): H 8.905 8.905 9.085 -0.180 RESID 3 (Y): N 124.591 124.591 126.654 -2.063 RESID 3 (Y): HA 4.926 4.926 4.355 0.571 RESID 3 (Y): C 173.350 173.350 175.340 -1.990 RESID 3 (Y): CA 56.349 56.349 58.613 -2.264 RESID 3 (Y): CB 42.767 42.767 39.151 3.616 RESID 3 (Y): H 9.183 9.183 8.435 0.748 RESID 4 (T): N 123.822 123.822 125.984 -2.162 RESID 4 (T): HA 5.373 5.373 5.243 0.130 RESID 4 (T): C 172.619 172.619 173.661 -1.042 RESID 4 (T): CA 61.350 61.350 61.425 -0.075 RESID 4 (T): CB 70.674 70.674 69.167 1.507 RESID 4 (T): H 8.394 8.394 8.179 0.215 RESID 5 (F): N 123.217 123.217 123.874 -0.657 RESID 5 (F): HA 4.743 4.743 4.874 -0.131 RESID 5 (F): C 172.002 172.002 172.878 -0.876 RESID 5 (F): CA 55.525 55.525 55.573 -0.048 RESID 5 (F): CB 41.633 41.633 41.312 0.321 RESID 5 (F): H 8.702 8.702 8.386 0.316 RESID 6 (R): N 118.485 118.485 122.860 -4.375 RESID 6 (R): HA 5.057 5.057 4.904 0.153 RESID 6 (R): C 176.799 176.799 175.323 1.476 RESID 6 (R): CA 54.054 54.054 54.674 -0.620 RESID 6 (R): H 8.577 8.577 8.579 -0.002 RESID 7 (S): N 117.444 117.444 121.454 -4.010 RESID 7 (S): HA 4.604 4.604 4.799 -0.195 RESID 7 (S): C 176.434 176.434 173.626 2.808 RESID 7 (S): CA 57.910 57.910 57.722 0.188 RESID 7 (S): CB 64.422 64.422 65.499 -1.077 RESID 7 (S): H 8.861 8.861 8.601 0.260 RESID 8 (E): N 129.341 129.341 127.055 2.286 RESID 8 (E): HA 4.599 4.599 4.190 0.409 RESID 8 (E): C 176.776 176.776 176.715 0.061 RESID 8 (E): CA 58.350 58.350 58.249 0.101 RESID 8 (E): H 9.939 9.939 8.973 0.966 RESID 9 (C): N 115.711 115.711 115.412 0.299 RESID 9 (C): HA 4.511 4.511 4.499 0.012 RESID 9 (C): C 175.040 175.040 175.569 -0.529 RESID 9 (C): CA 58.379 58.379 59.468 -1.089 RESID 9 (C): H 8.334 8.334 8.350 -0.016 RESID 10 (T): N 106.635 106.635 113.529 -6.894 RESID 10 (T): HA 4.482 4.482 4.412 0.070 RESID 10 (T): C 175.040 175.040 174.753 0.287 RESID 10 (T): CA 61.056 61.056 62.691 -1.635 RESID 10 (T): H 7.539 7.539 7.652 -0.113 RESID 11 (N): N 117.332 117.332 118.464 -1.132 RESID 11 (N): HA 4.609 4.609 4.210 0.399 RESID 11 (N): C 173.669 173.669 174.059 -0.390 RESID 11 (N): CA 54.525 54.525 55.789 -1.264 RESID 11 (N): CB 38.237 38.237 37.291 0.946 RESID 11 (N): H 8.049 8.049 8.257 -0.208 RESID 12 (K): N 119.374 119.374 119.520 -0.146 RESID 12 (K): HA 4.205 4.205 4.107 0.098 RESID 12 (K): C 174.697 174.697 175.282 -0.585 RESID 12 (K): CA 56.348 56.348 56.143 0.205 RESID 12 (K): H 7.450 7.450 7.908 -0.458 RESID 13 (E): N 123.344 123.344 119.610 3.734 RESID 13 (E): HA 4.852 4.852 4.437 0.415 RESID 13 (E): C 174.743 174.743 175.323 -0.580 RESID 13 (E): CA 55.113 55.113 55.245 -0.132 RESID 13 (E): H 8.289 8.289 8.242 0.047 RESID 14 (F): N 122.157 122.157 119.866 2.291 RESID 14 (F): HA 4.626 4.626 4.640 -0.014 RESID 14 (F): C 173.418 173.418 174.235 -0.817 RESID 14 (F): CA 56.673 56.673 56.356 0.317 RESID 14 (F): CB 42.920 42.920 42.337 0.584 RESID 14 (F): H 8.688 8.688 8.433 0.255 RESID 15 (T): N 116.232 116.232 114.637 1.595 RESID 15 (T): HA 5.189 5.189 5.038 0.151 RESID 15 (T): C 174.058 174.058 173.486 0.572 RESID 15 (T): CA 62.145 62.145 60.321 1.824 RESID 15 (T): CB 71.370 71.370 70.935 0.435 RESID 15 (T): H 8.575 8.575 8.373 0.202 RESID 16 (V): N 126.975 126.975 125.731 1.244 RESID 16 (V): HA 4.515 4.515 4.486 0.029 RESID 16 (V): C 174.697 174.697 174.458 0.239 RESID 16 (V): CA 60.839 60.839 60.975 -0.136 RESID 16 (V): CB 35.133 35.133 35.200 -0.068 RESID 16 (V): H 9.277 9.277 8.263 1.014 RESID 17 (C): N 125.613 125.613 129.126 -3.513 RESID 17 (C): HA 5.925 5.925 4.870 1.055 RESID 17 (C): C 174.697 174.697 174.161 0.536 RESID 17 (C): CA 54.966 54.966 58.723 -3.757 RESID 17 (C): CB 38.222 38.222 26.531 11.691 RESID 17 (C): H 8.987 8.987 8.685 0.302 RESID 18 (R): N 122.294 122.294 127.615 -5.321 RESID 18 (R): HA 4.855 4.855 4.747 0.108 RESID 18 (R): CA 52.465 52.465 52.835 -0.370 RESID 18 (R): H 8.491 8.491 8.401 0.090 RESID 19 (P): HA 4.380 4.380 4.355 0.025 RESID 19 (P): C 175.771 175.771 175.790 -0.019 RESID 19 (P): CA 64.994 64.994 63.960 1.034 RESID 20 (N): N 112.393 112.393 114.430 -2.037 RESID 20 (N): HA 5.249 5.249 4.930 0.319 RESID 20 (N): CA 50.377 50.377 50.176 0.201 RESID 20 (N): CB 39.516 39.516 39.033 0.483 RESID 20 (N): H 7.214 7.214 7.617 -0.403 RESID 21 (P): HA 4.146 4.146 4.161 -0.015 RESID 21 (P): C 178.467 178.467 177.677 0.790 RESID 21 (P): CA 65.270 65.270 64.539 0.731 RESID 22 (E): N 119.049 119.049 120.203 -1.154 RESID 22 (E): HA 4.109 4.109 3.978 0.131 RESID 22 (E): C 179.152 179.152 178.576 0.576 RESID 22 (E): CA 59.732 59.732 59.741 -0.009 RESID 22 (E): H 8.756 8.756 8.338 0.418 RESID 23 (E): N 118.774 118.774 118.934 -0.160 RESID 23 (E): HA 4.107 4.107 4.015 0.092 RESID 23 (E): C 179.403 179.403 178.863 0.540 RESID 23 (E): CA 58.614 58.614 59.215 -0.601 RESID 23 (E): H 7.863 7.863 8.193 -0.330 RESID 24 (V): N 119.889 119.889 119.342 0.547 RESID 24 (V): HA 3.397 3.397 3.682 -0.285 RESID 24 (V): C 176.753 176.753 178.268 -1.515 RESID 24 (V): CA 66.911 66.911 66.300 0.611 RESID 24 (V): CB 31.503 31.503 30.735 0.768 RESID 24 (V): H 7.552 7.552 7.315 0.237 RESID 25 (E): N 118.433 118.433 119.237 -0.804 RESID 25 (E): HA 3.833 3.833 3.895 -0.062 RESID 25 (E): C 178.718 178.718 179.290 -0.572 RESID 25 (E): CA 59.350 59.350 59.347 0.003 RESID 25 (E): H 7.835 7.835 7.846 -0.011 RESID 26 (K): N 118.551 118.551 119.285 -0.734 RESID 26 (K): HA 3.927 3.927 4.130 -0.203 RESID 26 (K): C 179.198 179.198 179.202 -0.004 RESID 26 (K): CA 59.769 59.769 58.549 1.220 RESID 26 (K): H 7.738 7.738 7.302 0.436 RESID 27 (E): N 119.788 119.788 119.124 0.664 RESID 27 (E): HA 4.383 4.383 4.054 0.329 RESID 27 (E): C 179.198 179.198 179.117 0.081 RESID 27 (E): CA 58.026 58.026 58.866 -0.840 RESID 27 (E): H 7.949 7.949 8.257 -0.308 RESID 28 (A): N 125.019 125.019 122.386 2.633 RESID 28 (A): HA 3.881 3.881 3.501 0.380 RESID 28 (A): C 178.490 178.490 178.876 -0.386 RESID 28 (A): CA 55.555 55.555 55.288 0.267 RESID 28 (A): CB 17.548 17.548 18.072 -0.524 RESID 28 (A): H 9.002 9.002 8.372 0.630 RESID 29 (R): N 117.640 117.640 116.575 1.065 RESID 29 (R): HA 3.831 3.831 3.989 -0.158 RESID 29 (R): C 178.170 178.170 178.445 -0.275 RESID 29 (R): CA 59.732 59.732 58.529 1.203 RESID 29 (R): H 8.058 8.058 7.451 0.607 RESID 30 (R): N 119.415 119.415 120.332 -0.917 RESID 30 (R): HA 4.037 4.037 4.173 -0.136 RESID 30 (R): C 178.512 178.512 178.711 -0.199 RESID 30 (R): CA 59.379 59.379 58.799 0.580 RESID 30 (R): H 7.754 7.754 8.149 -0.395 RESID 31 (T): N 116.437 116.437 116.781 -0.344 RESID 31 (T): HA 3.715 3.715 3.854 -0.139 RESID 31 (T): C 175.771 175.771 176.217 -0.446 RESID 31 (T): CA 66.911 66.911 66.760 0.151 RESID 31 (T): H 8.150 8.150 8.204 -0.054 RESID 32 (K): N 120.727 120.727 120.874 -0.147 RESID 32 (K): HA 3.967 3.967 4.172 -0.205 RESID 32 (K): C 179.472 179.472 178.998 0.474 RESID 32 (K): CA 60.056 60.056 58.844 1.212 RESID 32 (K): H 8.268 8.268 7.913 0.355 RESID 33 (E): N 118.561 118.561 116.729 1.832 RESID 33 (E): HA 3.956 3.956 4.177 -0.221 RESID 33 (E): C 179.152 179.152 177.748 1.404 RESID 33 (E): CA 59.026 59.026 57.984 1.042 RESID 33 (E): H 8.035 8.035 7.720 0.315 RESID 34 (E): N 119.642 119.642 119.164 0.478 RESID 34 (E): HA 3.981 3.981 4.111 -0.130 RESID 34 (E): C 179.472 179.472 179.628 -0.156 RESID 34 (E): CA 59.085 59.085 58.963 0.122 RESID 34 (E): H 8.138 8.138 7.903 0.235 RESID 35 (E): N 118.051 118.051 118.690 -0.639 RESID 35 (E): HA 4.106 4.106 4.308 -0.202 RESID 35 (E): C 177.439 177.439 176.558 0.881 RESID 35 (E): CA 58.232 58.232 57.759 0.473 RESID 35 (E): H 8.189 8.189 8.203 -0.014 RESID 36 (C): N 113.376 113.376 118.033 -4.657 RESID 36 (C): HA 4.634 4.634 4.746 -0.112 RESID 36 (C): C 174.332 174.332 175.617 -1.285 RESID 36 (C): CA 55.849 55.849 56.853 -1.004 RESID 36 (C): H 7.453 7.453 7.725 -0.272 RESID 37 (R): N 121.321 121.321 120.329 0.992 RESID 37 (R): HA 4.343 4.343 4.180 0.163 RESID 37 (R): C 175.422 175.422 176.385 -0.963 RESID 37 (R): CA 56.849 56.849 57.534 -0.685 RESID 37 (R): H 7.596 7.596 7.468 0.128 N HA C CA CB H RESID 3 (Y): -2.063 0.571 -1.990 -2.264 3.616 0.748 RESID 4 (T): -2.162 0.130 -1.042 -0.075 1.507 0.215 RESID 5 (F): -0.657 -0.131 -0.876 -0.048 0.321 0.316 RESID 6 (R): -4.375 0.153 1.476 -0.620 ----- -0.002 RESID 7 (S): -4.010 -0.195 2.808 0.188 -1.077 0.260 RESID 8 (E): 2.286 0.409 0.061 0.101 ----- 0.966 RESID 9 (C): 0.299 0.012 -0.529 -1.089 ----- -0.016 RESID 10 (T): -6.894 0.070 0.287 -1.635 ----- -0.113 RESID 11 (N): -1.132 0.399 -0.390 -1.264 0.946 -0.208 RESID 12 (K): -0.146 0.098 -0.585 0.205 ----- -0.458 RESID 13 (E): 3.734 0.415 -0.580 -0.132 ----- 0.047 RESID 14 (F): 2.291 -0.014 -0.817 0.317 0.584 0.255 RESID 15 (T): 1.595 0.151 0.572 1.824 0.435 0.202 RESID 16 (V): 1.244 0.029 0.239 -0.136 -0.068 1.014 RESID 17 (C): -3.513 1.055 0.536 -3.757 11.691 0.302 RESID 18 (R): -5.321 0.108 ----- -0.370 ----- 0.090 RESID 19 (P): ----- 0.025 -0.019 1.034 ----- ----- RESID 20 (N): -2.037 0.319 ----- 0.201 0.483 -0.403 RESID 21 (P): ----- -0.015 0.790 0.731 ----- ----- RESID 22 (E): -1.154 0.131 0.576 -0.009 ----- 0.418 RESID 23 (E): -0.160 0.092 0.540 -0.601 ----- -0.330 RESID 24 (V): 0.547 -0.285 -1.515 0.611 0.768 0.237 RESID 25 (E): -0.804 -0.062 -0.572 0.003 ----- -0.011 RESID 26 (K): -0.734 -0.203 -0.004 1.220 ----- 0.436 RESID 27 (E): 0.664 0.329 0.081 -0.840 ----- -0.308 RESID 28 (A): 2.633 0.380 -0.386 0.267 -0.524 0.630 RESID 29 (R): 1.065 -0.158 -0.275 1.203 ----- 0.607 RESID 30 (R): -0.917 -0.136 -0.199 0.580 ----- -0.395 RESID 31 (T): -0.344 -0.139 -0.446 0.151 ----- -0.054 RESID 32 (K): -0.147 -0.205 0.474 1.212 ----- 0.355 RESID 33 (E): 1.832 -0.221 1.404 1.042 ----- 0.315 RESID 34 (E): 0.478 -0.130 -0.156 0.122 ----- 0.235 RESID 35 (E): -0.639 -0.202 0.881 0.473 ----- -0.014 RESID 36 (C): -4.657 -0.112 -1.285 -1.004 ----- -0.272 RESID 37 (R): 0.992 0.163 -0.963 -0.685 ----- 0.128 DATA CS_STAT_INFO N RMS: 2.500 ppm Count: 34 Average Difference: 0.577 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 36 Average Difference: -0.119 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 34 Average Difference: 0.089 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 36 Average Difference: 0.179 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 5.602 ppm Count: 13 Average Difference: -2.659 +/- 5.133 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 34 Average Difference: -0.147 +/- 0.373 ppm